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 3be2_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 CDFGXXXXXX XXXXXXXXXX DATA SEQUENCE XXXPLKWMAP 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 0.000 176.513 176.600 -0.144 0.000 1.382 815 E CA 0.000 56.269 56.400 -0.218 0.000 0.976 815 E CB 0.000 29.602 29.700 -0.163 0.000 0.812 816 H N -0.462 118.576 119.070 -0.054 0.000 2.820 816 H HA -0.184 4.372 4.556 0.000 0.000 0.295 816 H C 1.075 176.367 175.328 -0.060 0.000 1.187 816 H CA 0.828 56.847 56.048 -0.048 0.000 1.144 816 H CB -1.931 27.809 29.762 -0.036 0.000 1.354 816 H HN 0.422 nan 8.280 nan 0.000 0.395 817 A N 0.929 123.744 122.820 -0.008 0.000 2.024 817 A HA -0.230 4.090 4.320 0.000 0.000 0.220 817 A C 2.322 179.891 177.584 -0.025 0.000 1.164 817 A CA 1.673 53.686 52.037 -0.040 0.000 0.643 817 A CB -0.151 18.802 19.000 -0.078 0.000 0.806 817 A HN 0.623 nan 8.150 nan 0.000 0.451 818 E N 0.827 121.015 120.200 -0.021 0.000 2.265 818 E HA -0.228 4.122 4.350 0.000 0.000 0.196 818 E C 1.582 178.166 176.600 -0.027 0.000 0.996 818 E CA 1.228 57.603 56.400 -0.041 0.000 0.832 818 E CB -0.498 29.164 29.700 -0.063 0.000 0.756 818 E HN 0.715 nan 8.360 nan 0.000 0.491 819 R N 0.453 120.953 120.500 -0.000 0.000 2.276 819 R HA 0.226 4.566 4.340 0.000 0.000 0.203 819 R C 0.868 177.178 176.300 0.017 0.000 1.017 819 R CA -0.105 55.996 56.100 0.002 0.000 1.010 819 R CB -0.149 30.152 30.300 0.002 0.000 0.900 819 R HN 0.138 nan 8.270 nan 0.000 0.469 820 L N 2.481 123.717 121.223 0.022 0.000 2.485 820 L HA 0.080 4.421 4.340 0.000 0.000 0.275 820 L C -1.936 174.986 176.870 0.087 0.000 1.207 820 L CA -1.762 53.106 54.840 0.046 0.000 0.855 820 L CB -0.037 42.048 42.059 0.043 0.000 1.114 820 L HN -0.217 nan 8.230 nan 0.000 0.485 821 P HA -0.070 nan 4.420 nan 0.000 0.265 821 P C -1.313 176.114 177.300 0.211 0.000 1.193 821 P CA 0.240 63.419 63.100 0.131 0.000 0.765 821 P CB 0.195 31.955 31.700 0.101 0.000 0.823 822 Y N 2.629 122.977 120.300 0.079 0.000 2.334 822 Y HA 0.269 4.820 4.550 0.001 0.000 0.336 822 Y C -0.083 175.910 175.900 0.155 0.000 0.960 822 Y CA -1.172 56.996 58.100 0.115 0.000 1.164 822 Y CB 0.766 39.279 38.460 0.087 0.000 1.155 822 Y HN 0.245 nan 8.280 nan 0.000 0.478 823 D N 5.335 125.631 120.400 -0.173 0.000 2.517 823 D HA 0.224 4.864 4.640 0.000 0.000 0.220 823 D C 0.885 176.909 176.300 -0.461 0.000 1.158 823 D CA 0.470 54.361 54.000 -0.182 0.000 0.992 823 D CB 0.668 41.445 40.800 -0.037 0.000 1.058 823 D HN 0.788 nan 8.370 nan 0.000 0.516 824 A N 2.561 125.087 122.820 -0.490 0.000 1.933 824 A HA -0.193 4.127 4.320 0.000 0.000 0.218 824 A C 2.224 179.731 177.584 -0.128 0.000 1.175 824 A CA 1.858 53.687 52.037 -0.347 0.000 0.628 824 A CB -0.508 18.515 19.000 0.038 0.000 0.814 824 A HN 0.576 nan 8.150 nan 0.000 0.444 825 S N -0.145 115.491 115.700 -0.107 0.000 2.399 825 S HA -0.210 4.260 4.470 0.000 0.000 0.231 825 S C 1.869 176.392 174.600 -0.128 0.000 1.022 825 S CA 1.643 59.797 58.200 -0.078 0.000 0.983 825 S CB -0.260 62.899 63.200 -0.068 0.000 0.803 825 S HN 0.684 nan 8.310 nan 0.000 0.480 826 K N -0.262 119.998 120.400 -0.232 0.000 2.128 826 K HA 0.064 4.384 4.320 0.000 0.000 0.202 826 K C 1.467 177.785 176.600 -0.470 0.000 1.050 826 K CA 0.867 56.900 56.287 -0.424 0.000 0.966 826 K CB -0.141 31.974 32.500 -0.642 0.000 0.759 826 K HN 0.567 nan 8.250 nan 0.000 0.454 827 W N 1.194 122.428 121.300 -0.109 0.000 2.808 827 W HA 0.212 4.872 4.660 0.001 0.000 0.266 827 W C 0.162 176.767 176.519 0.145 0.000 1.247 827 W CA -0.742 56.608 57.345 0.009 0.000 1.440 827 W CB 0.310 29.787 29.460 0.029 0.000 1.040 827 W HN -0.011 nan 8.180 nan 0.000 0.606 828 E N 1.308 121.714 120.200 0.342 0.000 2.417 828 E HA 0.065 4.415 4.350 0.000 0.000 0.261 828 E C -1.165 175.639 176.600 0.340 0.000 1.000 828 E CA 0.069 56.688 56.400 0.364 0.000 0.919 828 E CB 0.056 29.929 29.700 0.287 0.000 0.955 828 E HN -0.075 nan 8.360 nan 0.000 0.455 829 F N 5.706 125.755 119.950 0.165 0.000 2.520 829 F HA 0.509 5.036 4.527 0.000 0.000 0.322 829 F C -2.291 173.569 175.800 0.100 0.000 1.103 829 F CA -2.792 55.280 58.000 0.120 0.000 0.926 829 F CB 1.675 40.750 39.000 0.125 0.000 1.154 829 F HN 0.391 nan 8.300 nan 0.000 0.453 830 P HA 0.245 nan 4.420 nan 0.000 0.271 830 P C 0.176 177.299 177.300 -0.295 0.000 1.226 830 P CA 0.005 62.883 63.100 -0.369 0.000 0.765 830 P CB 0.692 32.149 31.700 -0.404 0.000 0.835 831 R N 2.301 122.756 120.500 -0.075 0.000 2.152 831 R HA -0.147 4.193 4.340 0.000 0.000 0.232 831 R C 0.958 177.253 176.300 -0.007 0.000 1.117 831 R CA 1.776 57.883 56.100 0.012 0.000 0.981 831 R CB -0.473 29.844 30.300 0.028 0.000 0.870 831 R HN 0.629 nan 8.270 nan 0.000 0.451 832 D N -0.364 119.997 120.400 -0.064 0.000 2.363 832 D HA -0.086 4.554 4.640 0.000 0.000 0.226 832 D C 1.173 177.435 176.300 -0.062 0.000 1.020 832 D CA 0.409 54.376 54.000 -0.055 0.000 0.892 832 D CB 0.077 40.837 40.800 -0.068 0.000 0.900 832 D HN -0.090 nan 8.370 nan 0.000 0.531 833 R N 0.003 120.449 120.500 -0.091 0.000 2.427 833 R HA 0.339 4.679 4.340 0.000 0.000 0.262 833 R C -0.204 176.304 176.300 0.348 0.000 0.943 833 R CA -0.180 55.926 56.100 0.010 0.000 1.081 833 R CB 0.242 30.354 30.300 -0.314 0.000 1.166 833 R HN 0.296 nan 8.270 nan 0.000 0.534 834 L N 0.820 122.202 121.223 0.265 0.000 2.346 834 L HA 0.429 4.769 4.340 0.000 0.000 0.276 834 L C -0.042 176.952 176.870 0.206 0.000 1.006 834 L CA -0.595 54.429 54.840 0.307 0.000 0.817 834 L CB 2.137 44.353 42.059 0.261 0.000 1.272 834 L HN -0.302 nan 8.230 nan 0.000 0.421 835 K N 4.485 125.023 120.400 0.230 0.000 2.389 835 K HA 0.490 4.810 4.320 0.000 0.000 0.261 835 K C -1.018 175.636 176.600 0.090 0.000 1.014 835 K CA -0.460 55.920 56.287 0.155 0.000 0.920 835 K CB 1.304 33.936 32.500 0.220 0.000 1.149 835 K HN 0.450 nan 8.250 nan 0.000 0.444 836 L N 2.376 123.635 121.223 0.060 0.000 2.367 836 L HA 0.276 4.616 4.340 0.000 0.000 0.275 836 L C 0.968 177.843 176.870 0.008 0.000 1.129 836 L CA -0.167 54.692 54.840 0.031 0.000 0.839 836 L CB 0.673 42.751 42.059 0.032 0.000 1.133 836 L HN 0.752 nan 8.230 nan 0.000 0.453 837 G N 2.590 111.380 108.800 -0.016 0.000 3.211 837 G HA2 0.358 4.319 3.960 0.000 0.000 0.167 837 G HA3 0.358 4.319 3.960 0.000 0.000 0.167 837 G C -0.878 174.004 174.900 -0.029 0.000 1.212 837 G CA -0.751 44.330 45.100 -0.032 0.000 0.928 837 G HN 0.646 nan 8.290 nan 0.000 0.607 838 K N 1.253 121.630 120.400 -0.039 0.000 2.436 838 K HA 0.225 4.545 4.320 0.000 0.000 0.275 838 K C -2.405 174.186 176.600 -0.015 0.000 0.999 838 K CA -0.756 55.517 56.287 -0.024 0.000 0.980 838 K CB 0.809 33.295 32.500 -0.023 0.000 0.919 838 K HN 0.153 nan 8.250 nan 0.000 0.484 839 P HA -0.010 nan 4.420 nan 0.000 0.271 839 P C -0.151 177.154 177.300 0.008 0.000 1.216 839 P CA -0.124 62.978 63.100 0.003 0.000 0.776 839 P CB 0.769 32.467 31.700 -0.003 0.000 0.881 840 L N 0.884 122.117 121.223 0.017 0.000 2.672 840 L HA 0.433 4.773 4.340 0.000 0.000 0.236 840 L C 1.232 178.086 176.870 -0.026 0.000 1.092 840 L CA 0.362 55.209 54.840 0.012 0.000 0.887 840 L CB 0.229 42.314 42.059 0.044 0.000 1.168 840 L HN 0.607 nan 8.230 nan 0.000 0.502 841 G N 0.134 108.929 108.800 -0.009 0.000 2.328 841 G HA2 0.418 4.378 3.960 0.000 0.000 0.295 841 G HA3 0.418 4.378 3.960 0.000 0.000 0.295 841 G C -2.002 172.902 174.900 0.007 0.000 1.413 841 G CA -0.684 44.404 45.100 -0.020 0.000 0.817 841 G HN -0.055 nan 8.290 nan 0.000 0.546 842 R N -0.602 119.878 120.500 -0.035 0.000 2.707 842 R HA 0.748 5.088 4.340 0.000 0.000 0.272 842 R C -0.271 175.878 176.300 -0.252 0.000 1.011 842 R CA 0.038 56.041 56.100 -0.161 0.000 0.893 842 R CB 1.827 32.034 30.300 -0.155 0.000 1.233 842 R HN 1.493 nan 8.270 nan 0.000 0.464 843 G N -0.084 108.297 108.800 -0.698 0.000 2.827 843 G HA2 0.490 4.450 3.960 0.000 0.000 0.296 843 G HA3 0.490 4.450 3.960 0.000 0.000 0.296 843 G C -0.105 174.425 174.900 -0.617 0.000 1.362 843 G CA -0.112 44.656 45.100 -0.552 0.000 0.809 843 G HN 0.628 nan 8.290 nan 0.000 0.522 844 A N -0.794 121.859 122.820 -0.279 0.000 2.015 844 A HA 0.153 4.473 4.320 0.000 0.000 0.219 844 A C 2.022 179.506 177.584 -0.168 0.000 1.163 844 A CA 2.171 54.112 52.037 -0.160 0.000 0.646 844 A CB -0.808 18.180 19.000 -0.020 0.000 0.806 844 A HN 1.095 nan 8.150 nan 0.000 0.448 845 F N -1.699 118.248 119.950 -0.005 0.000 2.259 845 F HA 0.397 4.924 4.527 0.000 0.000 0.298 845 F C 1.215 177.004 175.800 -0.018 0.000 1.088 845 F CA 0.498 58.491 58.000 -0.011 0.000 1.358 845 F CB -0.669 38.326 39.000 -0.007 0.000 1.040 845 F HN 0.410 nan 8.300 nan 0.000 0.505 846 G N -0.245 108.089 108.800 -0.777 0.000 2.374 846 G HA2 0.175 4.135 3.960 0.000 0.000 0.067 846 G HA3 0.175 4.135 3.960 0.000 0.000 0.067 846 G C -1.579 173.029 174.900 -0.487 0.000 1.023 846 G CA -0.198 44.691 45.100 -0.352 0.000 1.131 846 G HN 0.511 nan 8.290 nan 0.000 0.436 847 Q N -0.772 119.010 119.800 -0.029 0.000 2.456 847 Q HA 0.657 4.997 4.340 0.000 0.000 0.283 847 Q C -1.690 174.469 176.000 0.265 0.000 1.084 847 Q CA -0.769 55.067 55.803 0.055 0.000 0.801 847 Q CB 2.843 31.580 28.738 -0.002 0.000 1.434 847 Q HN 0.582 nan 8.270 nan 0.000 0.419 848 V N 4.266 124.302 119.914 0.204 0.000 2.448 848 V HA 0.547 4.667 4.120 0.000 0.000 0.295 848 V C -0.225 175.919 176.094 0.084 0.000 1.025 848 V CA -0.542 61.855 62.300 0.162 0.000 0.859 848 V CB 1.227 33.141 31.823 0.152 0.000 0.988 848 V HN 0.680 nan 8.190 nan 0.000 0.431 849 I N 0.565 121.175 120.570 0.066 0.000 2.785 849 I HA 0.720 4.890 4.170 0.000 0.000 0.302 849 I C -0.310 175.814 176.117 0.011 0.000 1.069 849 I CA -0.818 60.502 61.300 0.032 0.000 1.045 849 I CB 2.215 40.228 38.000 0.023 0.000 1.236 849 I HN 0.617 nan 8.210 nan 0.000 0.429 850 E N 2.893 123.072 120.200 -0.035 0.000 2.343 850 E HA 0.675 5.025 4.350 0.000 0.000 0.269 850 E C -0.914 175.611 176.600 -0.126 0.000 1.047 850 E CA -0.500 55.816 56.400 -0.140 0.000 0.874 850 E CB 1.364 30.907 29.700 -0.261 0.000 1.033 850 E HN 0.879 nan 8.360 nan 0.000 0.409 851 A N 3.727 126.453 122.820 -0.157 0.000 2.610 851 A HA 0.422 4.742 4.320 0.000 0.000 0.291 851 A C -1.737 175.777 177.584 -0.115 0.000 1.086 851 A CA -0.885 51.102 52.037 -0.083 0.000 0.677 851 A CB 1.653 20.653 19.000 -0.000 0.000 1.278 851 A HN 0.628 nan 8.150 nan 0.000 0.414 852 D N 0.811 121.180 120.400 -0.051 0.000 2.308 852 D HA 0.628 5.268 4.640 0.000 0.000 0.242 852 D C -0.265 176.001 176.300 -0.056 0.000 1.059 852 D CA 0.344 54.265 54.000 -0.131 0.000 0.830 852 D CB 1.870 42.586 40.800 -0.141 0.000 1.161 852 D HN 0.822 nan 8.370 nan 0.000 0.494 853 A N 2.279 124.995 122.820 -0.174 0.000 2.330 853 A HA 0.681 5.001 4.320 0.000 0.000 0.327 853 A C -1.094 176.410 177.584 -0.133 0.000 1.155 853 A CA -0.621 51.432 52.037 0.026 0.000 0.803 853 A CB 0.493 19.397 19.000 -0.160 0.000 1.208 853 A HN 0.389 nan 8.150 nan 0.000 0.477 854 F N 1.396 121.507 119.950 0.268 0.000 2.375 854 F HA 0.552 5.079 4.527 0.000 0.000 0.361 854 F C 1.218 177.184 175.800 0.277 0.000 1.117 854 F CA 0.174 58.289 58.000 0.193 0.000 1.037 854 F CB 1.657 40.730 39.000 0.123 0.000 1.192 854 F HN 1.021 nan 8.300 nan 0.000 0.452 855 G N 2.889 111.857 108.800 0.279 0.000 2.137 855 G HA2 -0.311 3.650 3.960 0.000 0.000 0.237 855 G HA3 -0.311 3.650 3.960 0.000 0.000 0.237 855 G C 0.868 175.942 174.900 0.289 0.000 1.002 855 G CA 0.273 45.523 45.100 0.251 0.000 0.702 855 G HN 0.761 nan 8.290 nan 0.000 0.515 856 I N -0.282 120.350 120.570 0.103 0.000 2.928 856 I HA 0.097 4.267 4.170 0.000 0.000 0.266 856 I C 0.763 176.845 176.117 -0.059 0.000 1.234 856 I CA 0.460 61.670 61.300 -0.151 0.000 1.483 856 I CB 0.008 37.639 38.000 -0.614 0.000 1.097 856 I HN 0.189 nan 8.210 nan 0.000 0.455 862 C N 0.902 120.119 119.300 -0.139 0.000 2.507 862 C HA 0.930 5.391 4.460 0.000 0.000 0.319 862 C C -0.440 174.377 174.990 -0.289 0.000 1.208 862 C CA -0.312 58.452 59.018 -0.423 0.000 1.619 862 C CB 0.849 28.263 27.740 -0.544 0.000 2.230 862 C HN 1.158 nan 8.230 nan 0.000 0.492 863 R N 3.458 123.763 120.500 -0.325 0.000 2.584 863 R HA 0.479 4.819 4.340 0.000 0.000 0.276 863 R C -0.957 175.225 176.300 -0.196 0.000 1.046 863 R CA -0.178 55.806 56.100 -0.193 0.000 0.906 863 R CB 1.790 32.010 30.300 -0.133 0.000 1.215 863 R HN 0.784 nan 8.270 nan 0.000 0.449 864 T N 3.433 117.905 114.554 -0.137 0.000 2.884 864 T HA 0.399 4.749 4.350 0.000 0.000 0.298 864 T C -0.011 174.645 174.700 -0.074 0.000 0.998 864 T CA -0.295 61.703 62.100 -0.171 0.000 1.124 864 T CB 1.035 69.763 68.868 -0.234 0.000 0.931 864 T HN 0.441 nan 8.240 nan 0.000 0.531 865 V N -0.753 119.097 119.914 -0.106 0.000 3.182 865 V HA 1.016 5.136 4.120 0.000 0.000 0.308 865 V C -0.853 175.259 176.094 0.031 0.000 1.240 865 V CA -1.637 60.669 62.300 0.011 0.000 1.063 865 V CB 1.640 33.441 31.823 -0.037 0.000 1.076 865 V HN 1.010 nan 8.190 nan 0.000 0.446 866 A N 0.771 123.661 122.820 0.116 0.000 2.330 866 A HA 0.886 5.206 4.320 0.000 0.000 0.327 866 A C -0.800 176.829 177.584 0.074 0.000 1.155 866 A CA -0.678 51.436 52.037 0.127 0.000 0.803 866 A CB 1.540 20.660 19.000 0.201 0.000 1.208 866 A HN 1.465 nan 8.150 nan 0.000 0.477 867 V N 2.716 122.667 119.914 0.062 0.000 2.444 867 V HA 0.372 4.492 4.120 0.000 0.000 0.294 867 V C 0.030 176.162 176.094 0.064 0.000 1.022 867 V CA -0.674 61.660 62.300 0.057 0.000 0.850 867 V CB 1.523 33.382 31.823 0.059 0.000 0.992 867 V HN 0.904 nan 8.190 nan 0.000 0.426 868 K N 5.661 126.084 120.400 0.038 0.000 2.253 868 K HA 0.651 4.971 4.320 0.000 0.000 0.277 868 K C -0.744 175.889 176.600 0.054 0.000 1.053 868 K CA -0.365 55.937 56.287 0.025 0.000 0.892 868 K CB 0.691 33.108 32.500 -0.139 0.000 1.102 868 K HN 0.673 nan 8.250 nan 0.000 0.469 869 M N 4.975 124.663 119.600 0.147 0.000 2.364 869 M HA 0.261 4.741 4.480 0.000 0.000 0.334 869 M C -0.723 175.680 176.300 0.171 0.000 1.107 869 M CA -1.260 54.111 55.300 0.118 0.000 0.988 869 M CB 1.654 34.307 32.600 0.087 0.000 1.673 869 M HN 0.446 nan 8.290 nan 0.000 0.441 870 L N 5.141 126.413 121.223 0.082 0.000 2.360 870 L HA 0.260 4.600 4.340 0.000 0.000 0.276 870 L C 0.169 177.047 176.870 0.013 0.000 1.121 870 L CA 0.094 54.970 54.840 0.059 0.000 0.845 870 L CB 0.366 42.380 42.059 -0.076 0.000 1.143 870 L HN 0.595 nan 8.230 nan 0.000 0.452 871 K N 3.642 124.050 120.400 0.014 0.000 2.336 871 K HA 0.108 4.428 4.320 0.000 0.000 0.262 871 K C -0.373 176.207 176.600 -0.033 0.000 0.992 871 K CA -0.306 55.968 56.287 -0.022 0.000 0.927 871 K CB 0.366 32.839 32.500 -0.045 0.000 0.956 871 K HN 0.582 nan 8.250 nan 0.000 0.495 872 E N -0.120 120.063 120.200 -0.029 0.000 2.383 872 E HA 0.100 4.450 4.350 0.000 0.000 0.264 872 E C 0.578 177.166 176.600 -0.020 0.000 1.050 872 E CA 0.522 56.907 56.400 -0.026 0.000 0.896 872 E CB 0.683 30.372 29.700 -0.018 0.000 0.982 872 E HN 0.870 nan 8.360 nan 0.000 0.424 873 G N 1.650 110.443 108.800 -0.012 0.000 2.168 873 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 873 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 873 G C 0.354 175.257 174.900 0.006 0.000 0.997 873 G CA 0.174 45.275 45.100 0.001 0.000 0.708 873 G HN 0.731 nan 8.290 nan 0.000 0.520 874 A N 0.054 122.873 122.820 -0.002 0.000 2.466 874 A HA 0.665 4.985 4.320 0.000 0.000 0.238 874 A C 1.214 178.827 177.584 0.048 0.000 1.074 874 A CA 1.116 53.160 52.037 0.012 0.000 0.774 874 A CB 0.148 19.143 19.000 -0.008 0.000 1.015 874 A HN 1.853 nan 8.150 nan 0.000 0.498 875 T N -1.278 113.313 114.554 0.061 0.000 2.828 875 T HA 0.173 4.523 4.350 0.000 0.000 0.290 875 T C 1.226 176.005 174.700 0.132 0.000 1.019 875 T CA 0.430 62.586 62.100 0.092 0.000 1.031 875 T CB 0.440 69.356 68.868 0.079 0.000 1.001 875 T HN 0.743 nan 8.240 nan 0.000 0.531 876 H N 1.074 120.186 119.070 0.069 0.000 2.352 876 H HA -0.143 4.413 4.556 0.000 0.000 0.299 876 H C 2.119 177.485 175.328 0.064 0.000 1.097 876 H CA 2.406 58.496 56.048 0.070 0.000 1.311 876 H CB -0.421 29.360 29.762 0.031 0.000 1.377 876 H HN 0.800 nan 8.280 nan 0.000 0.504 877 S N 0.162 115.910 115.700 0.079 0.000 2.382 877 S HA -0.137 4.333 4.470 0.000 0.000 0.228 877 S C 1.974 176.568 174.600 -0.010 0.000 1.027 877 S CA 1.282 59.495 58.200 0.021 0.000 0.991 877 S CB -0.283 62.965 63.200 0.080 0.000 0.823 877 S HN 0.544 nan 8.310 nan 0.000 0.469 878 E N 0.453 120.674 120.200 0.035 0.000 2.072 878 E HA -0.142 4.208 4.350 0.000 0.000 0.191 878 E C 2.035 178.681 176.600 0.076 0.000 0.985 878 E CA 1.175 57.610 56.400 0.059 0.000 0.801 878 E CB -0.309 29.434 29.700 0.071 0.000 0.750 878 E HN 0.822 nan 8.360 nan 0.000 0.452 879 H N 0.666 119.691 119.070 -0.074 0.000 2.326 879 H HA -0.053 4.503 4.556 0.000 0.000 0.301 879 H C 2.400 177.640 175.328 -0.147 0.000 1.081 879 H CA 1.211 57.202 56.048 -0.095 0.000 1.334 879 H CB 0.238 29.937 29.762 -0.105 0.000 1.385 879 H HN -0.067 nan 8.280 nan 0.000 0.504 880 R N 0.619 121.021 120.500 -0.163 0.000 2.091 880 R HA -0.141 4.200 4.340 0.000 0.000 0.238 880 R C 2.360 178.604 176.300 -0.094 0.000 1.136 880 R CA 1.213 57.177 56.100 -0.226 0.000 0.959 880 R CB -0.369 29.745 30.300 -0.310 0.000 0.856 880 R HN 0.381 nan 8.270 nan 0.000 0.437 881 A N 1.251 124.041 122.820 -0.051 0.000 1.902 881 A HA -0.177 4.143 4.320 0.000 0.000 0.217 881 A C 2.056 179.615 177.584 -0.042 0.000 1.181 881 A CA 1.311 53.326 52.037 -0.036 0.000 0.623 881 A CB -0.582 18.413 19.000 -0.007 0.000 0.818 881 A HN 0.394 nan 8.150 nan 0.000 0.443 882 L N -1.412 119.802 121.223 -0.016 0.000 2.093 882 L HA -0.067 4.273 4.340 0.000 0.000 0.208 882 L C 2.376 179.215 176.870 -0.052 0.000 1.085 882 L CA 2.471 57.283 54.840 -0.046 0.000 0.755 882 L CB -0.520 41.527 42.059 -0.019 0.000 0.904 882 L HN 0.436 nan 8.230 nan 0.000 0.435 883 M N -1.331 118.255 119.600 -0.024 0.000 2.175 883 M HA -0.152 4.328 4.480 0.000 0.000 0.264 883 M C 2.524 178.772 176.300 -0.085 0.000 1.063 883 M CA 1.971 57.233 55.300 -0.064 0.000 1.119 883 M CB -0.699 31.851 32.600 -0.084 0.000 1.377 883 M HN 0.364 nan 8.290 nan 0.000 0.415 884 S N -0.230 115.424 115.700 -0.077 0.000 2.356 884 S HA -0.240 4.230 4.470 0.000 0.000 0.223 884 S C 2.001 176.549 174.600 -0.086 0.000 1.032 884 S CA 1.907 60.061 58.200 -0.077 0.000 1.005 884 S CB -0.564 62.592 63.200 -0.074 0.000 0.867 884 S HN 0.708 nan 8.310 nan 0.000 0.449 885 E N -0.054 120.090 120.200 -0.094 0.000 2.085 885 E HA -0.201 4.150 4.350 0.000 0.000 0.194 885 E C 2.123 178.655 176.600 -0.113 0.000 0.994 885 E CA 1.487 57.822 56.400 -0.108 0.000 0.801 885 E CB -0.332 29.292 29.700 -0.127 0.000 0.743 885 E HN 0.512 nan 8.360 nan 0.000 0.453 886 L N 1.358 122.509 121.223 -0.119 0.000 2.017 886 L HA -0.177 4.163 4.340 0.000 0.000 0.208 886 L C 2.029 178.809 176.870 -0.149 0.000 1.073 886 L CA 1.880 56.633 54.840 -0.146 0.000 0.745 886 L CB -0.372 41.600 42.059 -0.145 0.000 0.894 886 L HN -0.041 nan 8.230 nan 0.000 0.432 887 K N -0.045 120.293 120.400 -0.104 0.000 2.147 887 K HA -0.059 4.261 4.320 0.000 0.000 0.205 887 K C 2.220 178.803 176.600 -0.027 0.000 1.049 887 K CA 1.721 57.973 56.287 -0.059 0.000 0.936 887 K CB -0.508 31.970 32.500 -0.036 0.000 0.722 887 K HN 0.456 nan 8.250 nan 0.000 0.446 888 I N 0.862 121.406 120.570 -0.043 0.000 2.252 888 I HA -0.252 3.918 4.170 0.000 0.000 0.245 888 I C 2.283 178.407 176.117 0.012 0.000 1.102 888 I CA 0.903 62.200 61.300 -0.005 0.000 1.385 888 I CB -0.261 37.710 38.000 -0.048 0.000 1.064 888 I HN 0.030 nan 8.210 nan 0.000 0.414 889 L N 0.411 121.600 121.223 -0.056 0.000 2.046 889 L HA -0.232 4.108 4.340 0.000 0.000 0.208 889 L C 2.512 179.338 176.870 -0.074 0.000 1.077 889 L CA 1.525 56.324 54.840 -0.069 0.000 0.747 889 L CB -0.394 41.591 42.059 -0.122 0.000 0.896 889 L HN 0.228 nan 8.230 nan 0.000 0.432 890 I N -1.057 119.425 120.570 -0.147 0.000 2.252 890 I HA -0.321 3.849 4.170 0.000 0.000 0.245 890 I C 2.597 178.755 176.117 0.069 0.000 1.102 890 I CA 1.264 62.483 61.300 -0.136 0.000 1.385 890 I CB -0.380 37.478 38.000 -0.236 0.000 1.064 890 I HN 0.315 nan 8.210 nan 0.000 0.414 891 H N 1.395 120.463 119.070 -0.003 0.000 2.321 891 H HA -0.135 4.421 4.556 0.001 0.000 0.300 891 H C 2.145 177.494 175.328 0.035 0.000 1.087 891 H CA 1.880 57.943 56.048 0.024 0.000 1.319 891 H CB -0.132 29.627 29.762 -0.005 0.000 1.379 891 H HN 0.203 nan 8.280 nan 0.000 0.501 892 I N -0.108 120.436 120.570 -0.043 0.000 2.163 892 I HA -0.133 4.037 4.170 0.000 0.000 0.243 892 I C 1.527 177.669 176.117 0.041 0.000 1.085 892 I CA 1.156 62.408 61.300 -0.079 0.000 1.347 892 I CB -0.682 37.336 38.000 0.030 0.000 1.044 892 I HN 0.659 nan 8.210 nan 0.000 0.408 893 G N -0.567 108.324 108.800 0.152 0.000 2.631 893 G HA2 -0.249 3.711 3.960 0.000 0.000 0.504 893 G HA3 -0.249 3.711 3.960 0.000 0.000 0.504 893 G C -0.602 174.500 174.900 0.337 0.000 1.306 893 G CA -0.270 44.992 45.100 0.270 0.000 0.897 893 G HN 0.543 nan 8.290 nan 0.000 0.520 894 H N 0.652 119.832 119.070 0.183 0.000 2.610 894 H HA 0.726 5.283 4.556 0.000 0.000 0.336 894 H C 0.023 175.200 175.328 -0.251 0.000 1.087 894 H CA 0.418 56.481 56.048 0.026 0.000 1.405 894 H CB 0.767 30.537 29.762 0.012 0.000 1.460 894 H HN 0.828 nan 8.280 nan 0.000 0.538 895 H N 4.859 123.151 119.070 -1.297 0.000 3.086 895 H HA 0.019 4.576 4.556 0.001 0.000 0.353 895 H C -0.042 174.736 175.328 -0.916 0.000 1.134 895 H CA -0.673 54.609 56.048 -1.276 0.000 1.248 895 H CB 1.378 30.233 29.762 -1.512 0.000 1.878 895 H HN 0.694 nan 8.280 nan 0.000 0.527 896 L N 4.233 124.902 121.223 -0.924 0.000 2.127 896 L HA -0.115 4.225 4.340 0.000 0.000 0.211 896 L C 0.375 177.183 176.870 -0.102 0.000 1.089 896 L CA 2.126 56.745 54.840 -0.368 0.000 0.757 896 L CB -0.386 41.487 42.059 -0.309 0.000 0.899 896 L HN 0.590 nan 8.230 nan 0.000 0.434 897 N N -1.714 117.071 118.700 0.143 0.000 2.279 897 N HA 0.207 4.947 4.740 0.000 0.000 0.226 897 N C -1.112 174.401 175.510 0.004 0.000 1.126 897 N CA -0.183 52.916 53.050 0.081 0.000 0.846 897 N CB 0.834 39.362 38.487 0.069 0.000 1.050 897 N HN 0.043 nan 8.380 nan 0.000 0.502 898 V N 1.084 120.988 119.914 -0.016 0.000 2.483 898 V HA 0.181 4.302 4.120 0.000 0.000 0.297 898 V C 0.178 176.262 176.094 -0.016 0.000 1.027 898 V CA -1.085 61.202 62.300 -0.022 0.000 0.855 898 V CB 2.079 33.908 31.823 0.010 0.000 0.995 898 V HN -0.099 nan 8.190 nan 0.000 0.424 899 V N 6.613 126.520 119.914 -0.011 0.000 2.644 899 V HA -0.093 4.027 4.120 0.000 0.000 0.303 899 V C 0.831 176.944 176.094 0.032 0.000 1.058 899 V CA 0.746 63.051 62.300 0.009 0.000 1.228 899 V CB -0.177 31.649 31.823 0.006 0.000 0.861 899 V HN 0.973 nan 8.190 nan 0.000 0.484 900 N N 6.020 124.755 118.700 0.059 0.000 2.431 900 N HA 0.194 4.934 4.740 0.000 0.000 0.265 900 N C -0.383 175.194 175.510 0.112 0.000 1.184 900 N CA -0.659 52.458 53.050 0.112 0.000 0.943 900 N CB 1.026 39.600 38.487 0.145 0.000 1.080 900 N HN 0.605 nan 8.380 nan 0.000 0.477 901 L N 3.885 125.184 121.223 0.126 0.000 2.367 901 L HA 0.131 4.471 4.340 0.000 0.000 0.275 901 L C 0.360 177.385 176.870 0.259 0.000 1.129 901 L CA 0.424 55.324 54.840 0.099 0.000 0.839 901 L CB 0.623 42.645 42.059 -0.061 0.000 1.133 901 L HN 0.589 nan 8.230 nan 0.000 0.453 902 L N 4.402 125.753 121.223 0.213 0.000 2.717 902 L HA 0.564 4.905 4.340 0.000 0.000 0.239 902 L C 0.862 177.908 176.870 0.294 0.000 1.086 902 L CA 0.316 55.287 54.840 0.218 0.000 0.897 902 L CB 0.196 42.277 42.059 0.037 0.000 1.214 902 L HN 0.837 nan 8.230 nan 0.000 0.508 903 G N -0.291 108.685 108.800 0.293 0.000 2.342 903 G HA2 0.644 4.604 3.960 0.000 0.000 0.297 903 G HA3 0.644 4.604 3.960 0.000 0.000 0.297 903 G C -2.217 172.835 174.900 0.254 0.000 1.313 903 G CA 0.126 45.444 45.100 0.363 0.000 0.830 903 G HN 0.073 nan 8.290 nan 0.000 0.506 904 A N -1.721 121.292 122.820 0.322 0.000 2.606 904 A HA 0.693 5.013 4.320 0.000 0.000 0.293 904 A C -1.164 176.579 177.584 0.265 0.000 1.082 904 A CA -0.302 51.875 52.037 0.232 0.000 0.685 904 A CB 1.234 20.341 19.000 0.177 0.000 1.284 904 A HN 1.689 nan 8.150 nan 0.000 0.408 905 C N 1.710 121.114 119.300 0.173 0.000 2.321 905 C HA 0.628 5.088 4.460 0.000 0.000 0.323 905 C C 1.418 176.457 174.990 0.081 0.000 1.191 905 C CA 0.288 59.396 59.018 0.151 0.000 1.455 905 C CB -0.157 27.664 27.740 0.134 0.000 2.083 905 C HN 1.008 nan 8.230 nan 0.000 0.442 906 T N -1.317 113.280 114.554 0.071 0.000 2.958 906 T HA 0.120 4.471 4.350 0.000 0.000 0.256 906 T C 0.508 175.226 174.700 0.030 0.000 0.983 906 T CA -0.138 61.962 62.100 0.000 0.000 0.924 906 T CB 0.090 68.859 68.868 -0.164 0.000 1.136 906 T HN 0.734 nan 8.240 nan 0.000 0.506 907 K N 1.924 122.363 120.400 0.065 0.000 2.138 907 K HA 0.521 4.841 4.320 0.000 0.000 0.251 907 K C -2.745 173.883 176.600 0.046 0.000 1.015 907 K CA -1.568 54.756 56.287 0.062 0.000 0.917 907 K CB -0.471 32.074 32.500 0.075 0.000 1.021 907 K HN -0.079 nan 8.250 nan 0.000 0.485 908 P HA 0.001 nan 4.420 nan 0.000 0.269 908 P C 0.360 177.675 177.300 0.026 0.000 1.211 908 P CA 0.893 64.013 63.100 0.034 0.000 0.781 908 P CB 0.402 32.121 31.700 0.032 0.000 0.877 909 G N -0.657 108.155 108.800 0.020 0.000 2.184 909 G HA2 0.160 4.121 3.960 0.000 0.000 0.206 909 G HA3 0.160 4.121 3.960 0.000 0.000 0.206 909 G C 0.239 175.146 174.900 0.012 0.000 0.995 909 G CA -0.215 44.893 45.100 0.014 0.000 0.651 909 G HN 0.993 nan 8.290 nan 0.000 0.511 910 G N -0.760 108.048 108.800 0.013 0.000 2.441 910 G HA2 0.751 4.711 3.960 0.000 0.000 0.294 910 G HA3 0.751 4.711 3.960 0.000 0.000 0.294 910 G C -3.061 171.840 174.900 0.001 0.000 1.393 910 G CA 0.200 45.305 45.100 0.010 0.000 0.796 910 G HN 0.515 nan 8.290 nan 0.000 0.494 911 P HA 0.416 nan 4.420 nan 0.000 0.274 911 P C -0.436 176.850 177.300 -0.023 0.000 1.237 911 P CA -0.498 62.584 63.100 -0.030 0.000 0.793 911 P CB 1.396 33.085 31.700 -0.018 0.000 0.977 912 L N 2.240 123.423 121.223 -0.067 0.000 2.410 912 L HA 0.277 4.617 4.340 0.000 0.000 0.273 912 L C -0.232 176.633 176.870 -0.009 0.000 1.152 912 L CA 0.719 55.535 54.840 -0.040 0.000 0.855 912 L CB -0.470 41.540 42.059 -0.080 0.000 1.129 912 L HN 0.317 nan 8.230 nan 0.000 0.463 913 M N 5.116 124.728 119.600 0.019 0.000 2.386 913 M HA 0.488 4.968 4.480 0.000 0.000 0.293 913 M C -1.213 175.107 176.300 0.033 0.000 1.120 913 M CA -0.643 54.679 55.300 0.036 0.000 0.909 913 M CB 2.314 34.955 32.600 0.069 0.000 1.661 913 M HN 0.224 nan 8.290 nan 0.000 0.452 914 V N 4.262 124.181 119.914 0.009 0.000 2.384 914 V HA 0.532 4.652 4.120 0.000 0.000 0.287 914 V C -0.485 175.618 176.094 0.015 0.000 1.020 914 V CA -0.516 61.780 62.300 -0.007 0.000 0.850 914 V CB 1.551 33.337 31.823 -0.061 0.000 0.987 914 V HN 0.699 nan 8.190 nan 0.000 0.436 915 I N 5.208 125.799 120.570 0.035 0.000 2.339 915 I HA 0.557 4.727 4.170 0.000 0.000 0.290 915 I C 0.524 176.662 176.117 0.035 0.000 0.994 915 I CA -0.094 61.226 61.300 0.033 0.000 1.191 915 I CB 1.901 39.910 38.000 0.015 0.000 1.343 915 I HN 0.738 nan 8.210 nan 0.000 0.458 916 T N 1.382 115.962 114.554 0.044 0.000 2.910 916 T HA 0.470 4.820 4.350 0.000 0.000 0.287 916 T C -0.257 174.487 174.700 0.074 0.000 1.050 916 T CA -0.977 61.159 62.100 0.060 0.000 1.011 916 T CB 1.618 70.525 68.868 0.066 0.000 1.195 916 T HN 0.650 nan 8.240 nan 0.000 0.540 917 E N 0.329 120.576 120.200 0.079 0.000 2.409 917 E HA 0.302 4.652 4.350 0.000 0.000 0.257 917 E C -1.187 175.502 176.600 0.148 0.000 1.150 917 E CA -0.819 55.635 56.400 0.090 0.000 0.942 917 E CB 0.332 30.073 29.700 0.068 0.000 0.979 917 E HN 0.507 nan 8.360 nan 0.000 0.447 918 F N 1.480 121.425 119.950 -0.009 0.000 2.436 918 F HA 0.358 4.885 4.527 -0.000 0.000 0.340 918 F C -1.110 174.686 175.800 -0.007 0.000 1.113 918 F CA -1.367 56.626 58.000 -0.011 0.000 1.022 918 F CB 1.072 40.052 39.000 -0.033 0.000 1.128 918 F HN 0.485 nan 8.300 nan 0.000 0.466 919 C N 7.780 126.671 119.300 -0.682 0.000 2.225 919 C HA 0.257 4.717 4.460 0.000 0.000 0.323 919 C C 1.362 175.793 174.990 -0.931 0.000 1.164 919 C CA -0.953 57.742 59.018 -0.538 0.000 1.565 919 C CB -0.153 27.439 27.740 -0.248 0.000 2.124 919 C HN 0.995 nan 8.230 nan 0.000 0.461 920 K N 1.135 121.039 120.400 -0.827 0.000 2.281 920 K HA -0.120 4.200 4.320 0.000 0.000 0.203 920 K C 0.694 176.926 176.600 -0.614 0.000 1.046 920 K CA 1.878 57.726 56.287 -0.733 0.000 0.938 920 K CB -0.222 31.992 32.500 -0.478 0.000 0.737 920 K HN 0.587 nan 8.250 nan 0.000 0.458 921 F N 1.515 121.290 119.950 -0.291 0.000 2.797 921 F HA 0.224 4.751 4.527 -0.000 0.000 0.302 921 F C 1.485 177.177 175.800 -0.181 0.000 1.130 921 F CA 0.550 58.399 58.000 -0.253 0.000 1.387 921 F CB 0.319 39.020 39.000 -0.498 0.000 1.107 921 F HN 0.378 nan 8.300 nan 0.000 0.577 922 G N 1.172 109.923 108.800 -0.082 0.000 2.642 922 G HA2 -0.326 3.635 3.960 0.000 0.000 0.231 922 G HA3 -0.326 3.635 3.960 0.000 0.000 0.231 922 G C -0.358 174.549 174.900 0.011 0.000 1.338 922 G CA -0.420 44.659 45.100 -0.035 0.000 0.883 922 G HN 0.624 nan 8.290 nan 0.000 0.570 923 N N -0.378 118.353 118.700 0.051 0.000 2.508 923 N HA 0.382 5.122 4.740 0.000 0.000 0.264 923 N C 1.331 176.884 175.510 0.073 0.000 1.216 923 N CA 0.062 53.161 53.050 0.082 0.000 0.943 923 N CB 0.952 39.508 38.487 0.114 0.000 1.113 923 N HN 0.778 nan 8.380 nan 0.000 0.447 924 L N 1.768 123.013 121.223 0.036 0.000 2.083 924 L HA -0.105 4.236 4.340 0.000 0.000 0.209 924 L C 2.366 179.274 176.870 0.063 0.000 1.083 924 L CA 1.579 56.429 54.840 0.016 0.000 0.752 924 L CB -1.230 40.794 42.059 -0.059 0.000 0.899 924 L HN 0.909 nan 8.230 nan 0.000 0.433 925 S N -1.658 114.087 115.700 0.075 0.000 2.353 925 S HA -0.226 4.244 4.470 0.000 0.000 0.222 925 S C 1.959 176.596 174.600 0.061 0.000 1.035 925 S CA 2.139 60.389 58.200 0.083 0.000 1.025 925 S CB -0.396 62.875 63.200 0.117 0.000 0.902 925 S HN 0.607 nan 8.310 nan 0.000 0.440 926 T N 0.479 115.078 114.554 0.074 0.000 2.746 926 T HA -0.081 4.269 4.350 0.000 0.000 0.267 926 T C 1.502 176.236 174.700 0.057 0.000 1.039 926 T CA 1.565 63.701 62.100 0.061 0.000 1.142 926 T CB -0.590 68.320 68.868 0.070 0.000 0.866 926 T HN 0.587 nan 8.240 nan 0.000 0.444 927 Y N 1.952 122.242 120.300 -0.017 0.000 2.114 927 Y HA -0.081 4.469 4.550 0.000 0.000 0.284 927 Y C 2.034 177.894 175.900 -0.066 0.000 1.143 927 Y CA 1.088 59.172 58.100 -0.026 0.000 1.135 927 Y CB -0.643 37.794 38.460 -0.039 0.000 0.980 927 Y HN 0.106 nan 8.280 nan 0.000 0.499 928 L N -0.184 120.947 121.223 -0.154 0.000 2.079 928 L HA -0.257 4.084 4.340 0.000 0.000 0.210 928 L C 2.634 179.326 176.870 -0.296 0.000 1.081 928 L CA 1.811 56.491 54.840 -0.268 0.000 0.752 928 L CB -0.567 41.404 42.059 -0.147 0.000 0.896 928 L HN 0.147 nan 8.230 nan 0.000 0.433 929 R N 0.602 120.993 120.500 -0.182 0.000 2.105 929 R HA -0.167 4.173 4.340 0.000 0.000 0.239 929 R C 2.469 178.662 176.300 -0.179 0.000 1.135 929 R CA 1.682 57.695 56.100 -0.145 0.000 0.967 929 R CB -0.274 29.989 30.300 -0.061 0.000 0.861 929 R HN 0.460 nan 8.270 nan 0.000 0.442 930 S N -0.656 114.913 115.700 -0.218 0.000 2.561 930 S HA 0.029 4.499 4.470 0.000 0.000 0.225 930 S C 0.928 175.357 174.600 -0.285 0.000 0.977 930 S CA 0.407 58.480 58.200 -0.211 0.000 0.926 930 S CB 0.151 63.248 63.200 -0.171 0.000 0.769 930 S HN 0.154 nan 8.310 nan 0.000 0.533 931 K N 0.973 121.141 120.400 -0.387 0.000 2.440 931 K HA 0.315 4.635 4.320 0.000 0.000 0.206 931 K C 1.225 177.621 176.600 -0.340 0.000 1.025 931 K CA -0.176 55.873 56.287 -0.397 0.000 1.135 931 K CB 0.051 32.254 32.500 -0.495 0.000 0.856 931 K HN 0.406 nan 8.250 nan 0.000 0.502 932 R N 0.618 120.947 120.500 -0.286 0.000 2.152 932 R HA -0.029 4.311 4.340 0.000 0.000 0.232 932 R C 0.992 177.203 176.300 -0.147 0.000 1.117 932 R CA 1.125 57.079 56.100 -0.243 0.000 0.981 932 R CB -0.076 30.134 30.300 -0.150 0.000 0.870 932 R HN 0.303 nan 8.270 nan 0.000 0.451 933 N N 0.137 118.736 118.700 -0.169 0.000 2.270 933 N HA 0.004 4.744 4.740 0.000 0.000 0.198 933 N C -0.458 174.863 175.510 -0.315 0.000 1.117 933 N CA 0.042 53.009 53.050 -0.139 0.000 0.845 933 N CB 0.626 39.055 38.487 -0.096 0.000 0.980 933 N HN 0.149 nan 8.380 nan 0.000 0.486 934 E N 0.753 120.651 120.200 -0.503 0.000 3.846 934 E HA 0.141 4.491 4.350 0.000 0.000 0.216 934 E C -1.535 174.562 176.600 -0.837 0.000 1.092 934 E CA -0.283 55.400 56.400 -1.196 0.000 1.370 934 E CB 0.559 29.710 29.700 -0.915 0.000 1.227 934 E HN 0.136 nan 8.360 nan 0.000 0.442 935 F N 1.276 120.920 119.950 -0.511 0.000 2.581 935 F HA 0.535 5.062 4.527 0.001 0.000 0.311 935 F C -1.440 174.381 175.800 0.035 0.000 1.113 935 F CA -0.973 56.912 58.000 -0.192 0.000 0.935 935 F CB 1.399 40.212 39.000 -0.312 0.000 1.232 935 F HN -0.116 nan 8.300 nan 0.000 0.445 936 V N 3.357 122.722 119.914 -0.916 0.000 2.888 936 V HA 0.539 4.659 4.120 0.000 0.000 0.309 936 V C -2.632 172.797 176.094 -1.108 0.000 1.114 936 V CA -1.963 59.886 62.300 -0.752 0.000 0.940 936 V CB 1.715 33.170 31.823 -0.612 0.000 1.021 936 V HN 0.553 nan 8.190 nan 0.000 0.426 937 P HA -0.055 nan 4.420 nan 0.000 0.216 937 P C -0.507 176.629 177.300 -0.273 0.000 1.157 937 P CA 2.224 65.087 63.100 -0.395 0.000 0.880 937 P CB -0.170 31.342 31.700 -0.314 0.000 0.791 938 Y N -5.680 114.450 120.300 -0.284 0.000 2.604 938 Y HA 0.521 5.071 4.550 0.000 0.000 0.331 938 Y C -0.266 175.447 175.900 -0.311 0.000 1.158 938 Y CA -1.885 56.081 58.100 -0.223 0.000 1.056 938 Y CB 0.464 38.849 38.460 -0.123 0.000 1.330 938 Y HN -0.378 nan 8.280 nan 0.000 0.457 991 A N 4.908 127.647 122.820 -0.135 0.000 2.477 991 A HA 0.696 5.016 4.320 0.000 0.000 0.246 991 A C -1.670 175.872 177.584 -0.070 0.000 1.078 991 A CA -0.758 51.209 52.037 -0.117 0.000 0.770 991 A CB -0.096 18.738 19.000 -0.277 0.000 1.011 991 A HN 0.702 nan 8.150 nan 0.000 0.494 992 P HA 0.240 nan 4.420 nan 0.000 0.276 992 P C -0.447 176.822 177.300 -0.051 0.000 1.243 992 P CA -0.065 63.010 63.100 -0.040 0.000 0.768 992 P CB 1.081 32.745 31.700 -0.059 0.000 0.856 993 E N 1.191 121.394 120.200 0.005 0.000 2.482 993 E HA -0.130 4.220 4.350 0.000 0.000 0.196 993 E C 1.270 177.832 176.600 -0.062 0.000 1.047 993 E CA 0.723 57.149 56.400 0.043 0.000 0.869 993 E CB -0.226 29.529 29.700 0.092 0.000 0.836 993 E HN 0.555 nan 8.360 nan 0.000 0.520 994 D N 0.678 121.013 120.400 -0.109 0.000 2.310 994 D HA -0.168 4.472 4.640 0.000 0.000 0.212 994 D C 1.504 177.641 176.300 -0.271 0.000 0.965 994 D CA 0.540 54.461 54.000 -0.133 0.000 0.879 994 D CB -0.283 40.465 40.800 -0.087 0.000 0.921 994 D HN 0.279 nan 8.370 nan 0.000 0.510 995 L N -1.030 119.909 121.223 -0.473 0.000 2.456 995 L HA -0.084 4.256 4.340 0.000 0.000 0.224 995 L C 0.744 176.915 176.870 -1.164 0.000 1.148 995 L CA 0.686 55.060 54.840 -0.775 0.000 0.825 995 L CB -0.301 41.163 42.059 -0.990 0.000 0.937 995 L HN 0.003 nan 8.230 nan 0.000 0.450 996 Y N -0.983 119.009 120.300 -0.513 0.000 2.713 996 Y HA 0.238 4.788 4.550 -0.000 0.000 0.269 996 Y C 0.680 176.309 175.900 -0.451 0.000 1.106 996 Y CA -1.333 56.184 58.100 -0.973 0.000 1.174 996 Y CB -0.232 37.803 38.460 -0.708 0.000 1.186 996 Y HN -0.071 nan 8.280 nan 0.000 0.555 997 K N 1.739 122.057 120.400 -0.136 0.000 2.511 997 K HA -0.113 4.207 4.320 0.000 0.000 0.280 997 K C 0.094 176.836 176.600 0.238 0.000 1.008 997 K CA 0.923 57.246 56.287 0.060 0.000 1.050 997 K CB 0.168 32.693 32.500 0.041 0.000 0.889 997 K HN 0.427 nan 8.250 nan 0.000 0.484 998 D N 1.584 122.109 120.400 0.208 0.000 3.039 998 D HA -0.238 4.403 4.640 0.000 0.000 0.222 998 D C -0.323 176.121 176.300 0.241 0.000 1.179 998 D CA 1.080 55.207 54.000 0.212 0.000 0.880 998 D CB -0.967 39.943 40.800 0.183 0.000 1.115 998 D HN 0.276 nan 8.370 nan 0.000 0.416 999 F N 0.197 120.138 119.950 -0.015 0.000 2.406 999 F HA 0.320 4.847 4.527 0.000 0.000 0.327 999 F C 1.416 177.047 175.800 -0.282 0.000 1.153 999 F CA -0.345 57.603 58.000 -0.088 0.000 1.218 999 F CB 0.460 39.438 39.000 -0.038 0.000 1.215 999 F HN -0.201 nan 8.300 nan 0.000 0.570 1000 L N 1.256 122.359 121.223 -0.200 0.000 2.399 1000 L HA 0.551 4.891 4.340 0.000 0.000 0.265 1000 L C 0.244 176.908 176.870 -0.344 0.000 1.089 1000 L CA -0.460 54.106 54.840 -0.457 0.000 0.802 1000 L CB 1.592 43.573 42.059 -0.130 0.000 1.180 1000 L HN 0.767 nan 8.230 nan 0.000 0.454 1001 T N -2.229 112.210 114.554 -0.191 0.000 2.838 1001 T HA 0.386 4.736 4.350 0.000 0.000 0.292 1001 T C 0.841 175.620 174.700 0.131 0.000 1.113 1001 T CA -0.872 61.117 62.100 -0.185 0.000 1.008 1001 T CB 1.025 69.917 68.868 0.039 0.000 1.259 1001 T HN 0.392 nan 8.240 nan 0.000 0.520 1002 L N 0.273 121.575 121.223 0.131 0.000 2.131 1002 L HA -0.028 4.312 4.340 0.000 0.000 0.210 1002 L C 2.930 179.905 176.870 0.175 0.000 1.092 1002 L CA 1.605 56.612 54.840 0.279 0.000 0.759 1002 L CB -0.438 41.792 42.059 0.285 0.000 0.903 1002 L HN 0.864 nan 8.230 nan 0.000 0.435 1003 E N -0.506 119.756 120.200 0.103 0.000 2.077 1003 E HA -0.248 4.102 4.350 0.000 0.000 0.193 1003 E C 2.063 178.593 176.600 -0.116 0.000 0.989 1003 E CA 1.399 57.793 56.400 -0.010 0.000 0.800 1003 E CB 0.073 29.732 29.700 -0.068 0.000 0.746 1003 E HN 0.556 nan 8.360 nan 0.000 0.452 1004 H N 0.214 119.169 119.070 -0.193 0.000 2.321 1004 H HA -0.094 4.462 4.556 0.001 0.000 0.300 1004 H C 2.114 176.994 175.328 -0.747 0.000 1.087 1004 H CA 1.559 57.313 56.048 -0.490 0.000 1.319 1004 H CB -0.170 29.363 29.762 -0.381 0.000 1.379 1004 H HN 0.147 nan 8.280 nan 0.000 0.501 1005 L N -0.127 120.956 121.223 -0.234 0.000 2.046 1005 L HA -0.151 4.189 4.340 0.000 0.000 0.208 1005 L C 2.154 178.985 176.870 -0.065 0.000 1.077 1005 L CA 1.194 55.856 54.840 -0.296 0.000 0.747 1005 L CB -0.454 41.242 42.059 -0.605 0.000 0.896 1005 L HN 0.303 nan 8.230 nan 0.000 0.432 1006 I N -0.777 119.872 120.570 0.132 0.000 2.315 1006 I HA -0.312 3.858 4.170 0.000 0.000 0.248 1006 I C 2.892 179.113 176.117 0.174 0.000 1.117 1006 I CA 0.874 62.330 61.300 0.260 0.000 1.404 1006 I CB -0.415 37.690 38.000 0.174 0.000 1.071 1006 I HN 0.437 nan 8.210 nan 0.000 0.419 1007 C N 0.901 120.210 119.300 0.016 0.000 2.432 1007 C HA -0.237 4.224 4.460 0.000 0.000 0.277 1007 C C 2.910 178.028 174.990 0.213 0.000 1.249 1007 C CA 0.920 59.972 59.018 0.057 0.000 1.725 1007 C CB -0.947 26.712 27.740 -0.135 0.000 2.028 1007 C HN 0.460 nan 8.230 nan 0.000 0.477 1008 Y N 1.816 122.210 120.300 0.156 0.000 2.181 1008 Y HA -0.091 4.459 4.550 0.000 0.000 0.288 1008 Y C 2.945 178.960 175.900 0.191 0.000 1.146 1008 Y CA 1.631 59.810 58.100 0.130 0.000 1.164 1008 Y CB -1.349 37.150 38.460 0.066 0.000 0.982 1008 Y HN 0.334 nan 8.280 nan 0.000 0.515 1009 S N 0.143 116.079 115.700 0.394 0.000 2.359 1009 S HA -0.212 4.258 4.470 0.000 0.000 0.224 1009 S C 1.880 176.784 174.600 0.507 0.000 1.035 1009 S CA 1.433 59.890 58.200 0.428 0.000 1.018 1009 S CB -0.897 62.566 63.200 0.438 0.000 0.876 1009 S HN 0.463 nan 8.310 nan 0.000 0.448 1010 F N 2.485 122.597 119.950 0.271 0.000 2.095 1010 F HA -0.178 4.349 4.527 0.000 0.000 0.298 1010 F C 2.365 178.273 175.800 0.179 0.000 1.104 1010 F CA 1.623 59.746 58.000 0.205 0.000 1.232 1010 F CB -0.694 38.383 39.000 0.129 0.000 0.987 1010 F HN 0.191 nan 8.300 nan 0.000 0.475 1011 Q N -0.339 119.519 119.800 0.096 0.000 2.084 1011 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 1011 Q C 2.326 178.304 176.000 -0.036 0.000 0.978 1011 Q CA 1.904 57.681 55.803 -0.043 0.000 0.844 1011 Q CB -0.502 28.307 28.738 0.119 0.000 0.898 1011 Q HN 0.365 nan 8.270 nan 0.000 0.426 1012 V N 1.031 121.011 119.914 0.110 0.000 2.407 1012 V HA -0.268 3.853 4.120 0.000 0.000 0.248 1012 V C 2.269 178.328 176.094 -0.059 0.000 1.055 1012 V CA 1.728 64.090 62.300 0.102 0.000 1.049 1012 V CB -0.961 31.053 31.823 0.318 0.000 0.662 1012 V HN 0.388 nan 8.190 nan 0.000 0.455 1013 A N -0.365 122.431 122.820 -0.040 0.000 1.902 1013 A HA -0.198 4.122 4.320 0.000 0.000 0.217 1013 A C 2.320 179.716 177.584 -0.313 0.000 1.181 1013 A CA 1.604 53.465 52.037 -0.294 0.000 0.623 1013 A CB -0.400 18.540 19.000 -0.101 0.000 0.818 1013 A HN 0.411 nan 8.150 nan 0.000 0.443 1014 K N -0.645 119.557 120.400 -0.331 0.000 2.032 1014 K HA -0.135 4.185 4.320 0.000 0.000 0.209 1014 K C 2.152 178.520 176.600 -0.386 0.000 1.048 1014 K CA 1.389 57.482 56.287 -0.324 0.000 0.927 1014 K CB -0.918 31.371 32.500 -0.351 0.000 0.712 1014 K HN 0.485 nan 8.250 nan 0.000 0.441 1015 G N 1.106 109.673 108.800 -0.390 0.000 2.418 1015 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 1015 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 1015 G C 1.514 176.185 174.900 -0.383 0.000 1.158 1015 G CA 0.524 45.343 45.100 -0.467 0.000 0.771 1015 G HN 0.107 nan 8.290 nan 0.000 0.545 1016 M N 0.439 119.732 119.600 -0.512 0.000 2.200 1016 M HA 0.053 4.533 4.480 0.000 0.000 0.265 1016 M C 2.228 178.154 176.300 -0.623 0.000 1.066 1016 M CA 0.882 55.711 55.300 -0.784 0.000 1.127 1016 M CB -0.919 30.642 32.600 -1.731 0.000 1.379 1016 M HN 0.467 nan 8.290 nan 0.000 0.420 1017 E N -0.253 119.692 120.200 -0.424 0.000 2.110 1017 E HA -0.237 4.114 4.350 0.000 0.000 0.193 1017 E C 1.958 178.494 176.600 -0.107 0.000 0.988 1017 E CA 1.150 57.465 56.400 -0.142 0.000 0.804 1017 E CB -0.143 29.523 29.700 -0.056 0.000 0.745 1017 E HN 0.358 nan 8.360 nan 0.000 0.458 1018 F N 1.261 121.022 119.950 -0.316 0.000 2.084 1018 F HA -0.131 4.397 4.527 0.001 0.000 0.296 1018 F C 1.928 177.611 175.800 -0.195 0.000 1.111 1018 F CA 1.364 59.201 58.000 -0.272 0.000 1.224 1018 F CB -0.348 38.339 39.000 -0.521 0.000 0.991 1018 F HN -0.014 nan 8.300 nan 0.000 0.471 1019 L N 0.047 121.091 121.223 -0.298 0.000 2.079 1019 L HA -0.229 4.112 4.340 0.000 0.000 0.210 1019 L C 2.789 179.507 176.870 -0.253 0.000 1.081 1019 L CA 1.209 55.863 54.840 -0.311 0.000 0.752 1019 L CB -1.244 40.726 42.059 -0.148 0.000 0.896 1019 L HN 0.300 nan 8.230 nan 0.000 0.433 1020 A N 0.209 122.922 122.820 -0.179 0.000 1.902 1020 A HA -0.229 4.091 4.320 0.000 0.000 0.217 1020 A C 2.515 180.037 177.584 -0.104 0.000 1.181 1020 A CA 1.966 53.959 52.037 -0.074 0.000 0.623 1020 A CB -0.757 18.261 19.000 0.030 0.000 0.818 1020 A HN 0.529 nan 8.150 nan 0.000 0.443 1021 S N -0.289 115.317 115.700 -0.158 0.000 2.440 1021 S HA -0.129 4.341 4.470 0.000 0.000 0.238 1021 S C 1.525 176.006 174.600 -0.197 0.000 1.010 1021 S CA 1.139 59.251 58.200 -0.148 0.000 0.972 1021 S CB -0.363 62.753 63.200 -0.141 0.000 0.774 1021 S HN 0.585 nan 8.310 nan 0.000 0.501 1022 R N 0.727 121.046 120.500 -0.302 0.000 2.515 1022 R HA 0.225 4.565 4.340 0.000 0.000 0.294 1022 R C -0.300 175.928 176.300 -0.119 0.000 1.021 1022 R CA -0.220 55.723 56.100 -0.262 0.000 1.081 1022 R CB 0.112 30.143 30.300 -0.447 0.000 1.263 1022 R HN 0.161 nan 8.270 nan 0.000 0.557 1023 K N -0.689 119.661 120.400 -0.084 0.000 3.129 1023 K HA -0.158 4.162 4.320 0.000 0.000 0.273 1023 K C -0.427 176.159 176.600 -0.023 0.000 1.123 1023 K CA 0.509 56.778 56.287 -0.030 0.000 0.800 1023 K CB -2.955 29.545 32.500 -0.001 0.000 1.238 1023 K HN 0.284 nan 8.250 nan 0.000 0.492 1024 C N 0.279 119.551 119.300 -0.048 0.000 2.358 1024 C HA 0.739 5.199 4.460 0.000 0.000 0.354 1024 C C 1.079 176.071 174.990 0.003 0.000 1.183 1024 C CA -0.873 58.124 59.018 -0.035 0.000 2.150 1024 C CB 0.919 28.619 27.740 -0.066 0.000 2.361 1024 C HN 0.360 nan 8.230 nan 0.000 0.535 1025 I N 1.829 122.410 120.570 0.018 0.000 2.478 1025 I HA 0.198 4.368 4.170 0.000 0.000 0.287 1025 I C 1.051 177.211 176.117 0.072 0.000 1.042 1025 I CA -0.328 61.022 61.300 0.083 0.000 1.067 1025 I CB 1.243 39.300 38.000 0.095 0.000 1.233 1025 I HN 0.818 nan 8.210 nan 0.000 0.431 1026 H N 7.076 126.173 119.070 0.045 0.000 2.299 1026 H HA 0.010 4.566 4.556 0.000 0.000 0.302 1026 H C 1.008 176.359 175.328 0.039 0.000 1.078 1026 H CA 2.130 58.191 56.048 0.021 0.000 1.323 1026 H CB 0.499 30.275 29.762 0.024 0.000 1.381 1026 H HN 0.622 nan 8.280 nan 0.000 0.498 1027 R N -0.883 119.823 120.500 0.343 0.000 3.785 1027 R HA -0.184 4.157 4.340 0.000 0.000 0.476 1027 R C -0.389 176.129 176.300 0.362 0.000 0.905 1027 R CA 1.280 57.574 56.100 0.323 0.000 1.412 1027 R CB -1.599 28.701 30.300 0.000 0.000 2.077 1027 R HN 0.375 nan 8.270 nan 0.000 0.504 1028 D N 0.228 120.924 120.400 0.493 0.000 3.078 1028 D HA 0.160 4.800 4.640 0.000 0.000 0.363 1028 D C -1.160 175.207 176.300 0.112 0.000 1.391 1028 D CA -0.407 53.765 54.000 0.288 0.000 0.754 1028 D CB 0.377 41.284 40.800 0.178 0.000 1.238 1028 D HN 0.033 nan 8.370 nan 0.000 0.500 1029 L N 1.671 122.887 121.223 -0.011 0.000 2.418 1029 L HA 0.675 5.016 4.340 0.000 0.000 0.274 1029 L C -0.408 176.426 176.870 -0.060 0.000 1.135 1029 L CA 0.325 55.023 54.840 -0.235 0.000 0.870 1029 L CB 0.375 42.405 42.059 -0.049 0.000 1.154 1029 L HN 0.261 nan 8.230 nan 0.000 0.462 1030 A N 3.858 126.585 122.820 -0.154 0.000 2.597 1030 A HA 0.676 4.996 4.320 0.000 0.000 0.292 1030 A C 0.491 178.050 177.584 -0.042 0.000 1.057 1030 A CA -0.146 51.775 52.037 -0.193 0.000 0.674 1030 A CB 0.314 18.747 19.000 -0.945 0.000 1.278 1030 A HN 0.990 nan 8.150 nan 0.000 0.416 1031 A N 0.713 123.599 122.820 0.110 0.000 1.940 1031 A HA -0.173 4.147 4.320 0.000 0.000 0.219 1031 A C 1.921 179.539 177.584 0.056 0.000 1.176 1031 A CA 2.135 54.233 52.037 0.102 0.000 0.631 1031 A CB -0.663 18.440 19.000 0.171 0.000 0.814 1031 A HN 1.136 nan 8.150 nan 0.000 0.446 1032 R N -0.871 119.644 120.500 0.026 0.000 2.241 1032 R HA -0.013 4.328 4.340 0.000 0.000 0.224 1032 R C 0.623 177.011 176.300 0.147 0.000 1.101 1032 R CA 1.477 57.618 56.100 0.069 0.000 0.995 1032 R CB -0.436 29.875 30.300 0.018 0.000 0.870 1032 R HN 0.333 nan 8.270 nan 0.000 0.463 1033 N N 0.492 119.202 118.700 0.017 0.000 2.235 1033 N HA 0.145 4.885 4.740 0.000 0.000 0.209 1033 N C -0.697 174.744 175.510 -0.116 0.000 1.122 1033 N CA 0.155 53.145 53.050 -0.100 0.000 0.845 1033 N CB 0.607 38.991 38.487 -0.171 0.000 1.004 1033 N HN 0.141 nan 8.380 nan 0.000 0.499 1034 I N 1.733 122.297 120.570 -0.010 0.000 2.378 1034 I HA 0.356 4.526 4.170 0.000 0.000 0.291 1034 I C 0.159 176.283 176.117 0.011 0.000 0.992 1034 I CA -0.550 60.737 61.300 -0.022 0.000 1.154 1034 I CB 1.553 39.539 38.000 -0.023 0.000 1.315 1034 I HN -0.248 nan 8.210 nan 0.000 0.448 1035 L N 5.829 127.053 121.223 0.002 0.000 2.344 1035 L HA 0.522 4.862 4.340 0.000 0.000 0.272 1035 L C -0.565 176.256 176.870 -0.082 0.000 1.035 1035 L CA -0.989 53.849 54.840 -0.003 0.000 0.807 1035 L CB 2.149 44.229 42.059 0.035 0.000 1.237 1035 L HN 0.343 nan 8.230 nan 0.000 0.442 1036 L N 1.467 122.619 121.223 -0.118 0.000 2.313 1036 L HA 0.536 4.876 4.340 0.000 0.000 0.283 1036 L C -0.139 176.711 176.870 -0.034 0.000 1.013 1036 L CA 0.539 55.274 54.840 -0.174 0.000 0.816 1036 L CB 1.657 43.473 42.059 -0.406 0.000 1.236 1036 L HN 0.610 nan 8.230 nan 0.000 0.419 1037 S N 2.546 118.245 115.700 -0.003 0.000 2.721 1037 S HA 0.569 5.039 4.470 0.000 0.000 0.296 1037 S C -0.270 174.438 174.600 0.180 0.000 1.093 1037 S CA -0.661 57.581 58.200 0.070 0.000 0.959 1037 S CB 0.676 63.881 63.200 0.009 0.000 1.301 1037 S HN 0.704 nan 8.310 nan 0.000 0.550 1038 E N 1.072 121.371 120.200 0.165 0.000 2.409 1038 E HA 0.147 4.498 4.350 0.000 0.000 0.257 1038 E C -0.179 176.482 176.600 0.103 0.000 1.150 1038 E CA 0.046 56.559 56.400 0.189 0.000 0.942 1038 E CB 0.125 29.904 29.700 0.131 0.000 0.979 1038 E HN 0.638 nan 8.360 nan 0.000 0.447 1039 K N 0.757 121.213 120.400 0.092 0.000 3.088 1039 K HA -0.287 4.033 4.320 0.000 0.000 0.273 1039 K C -0.507 176.129 176.600 0.060 0.000 1.111 1039 K CA 0.922 57.246 56.287 0.063 0.000 0.803 1039 K CB -1.653 30.879 32.500 0.053 0.000 1.226 1039 K HN 0.713 nan 8.250 nan 0.000 0.485 1040 N N -1.418 117.315 118.700 0.054 0.000 2.725 1040 N HA -0.183 4.557 4.740 0.000 0.000 0.249 1040 N C -0.657 174.956 175.510 0.173 0.000 1.103 1040 N CA 0.916 54.048 53.050 0.136 0.000 0.707 1040 N CB -0.531 38.063 38.487 0.178 0.000 1.043 1040 N HN 0.135 nan 8.380 nan 0.000 0.553 1041 V N 0.956 120.922 119.914 0.086 0.000 2.432 1041 V HA 0.442 4.562 4.120 0.000 0.000 0.275 1041 V C 0.811 176.924 176.094 0.032 0.000 1.043 1041 V CA -0.687 61.658 62.300 0.076 0.000 0.925 1041 V CB 1.344 33.195 31.823 0.047 0.000 0.985 1041 V HN 0.127 nan 8.190 nan 0.000 0.466 1042 V N 2.762 122.701 119.914 0.042 0.000 2.732 1042 V HA 0.766 4.886 4.120 0.000 0.000 0.310 1042 V C -0.460 175.629 176.094 -0.008 0.000 1.053 1042 V CA -0.943 61.344 62.300 -0.021 0.000 0.957 1042 V CB 1.894 33.692 31.823 -0.042 0.000 1.018 1042 V HN 0.736 nan 8.190 nan 0.000 0.452 1043 K N 3.609 123.993 120.400 -0.027 0.000 2.397 1043 K HA 0.608 4.928 4.320 0.000 0.000 0.253 1043 K C -0.956 175.621 176.600 -0.038 0.000 0.932 1043 K CA -0.513 55.760 56.287 -0.023 0.000 0.795 1043 K CB 2.708 35.199 32.500 -0.016 0.000 1.159 1043 K HN 0.736 nan 8.250 nan 0.000 0.424 1044 I N 2.300 122.844 120.570 -0.044 0.000 2.441 1044 I HA 0.160 4.330 4.170 0.000 0.000 0.287 1044 I C 0.120 176.192 176.117 -0.075 0.000 1.049 1044 I CA -0.273 60.992 61.300 -0.058 0.000 1.381 1044 I CB 0.574 38.547 38.000 -0.046 0.000 1.409 1044 I HN 0.471 nan 8.210 nan 0.000 0.523 1045 C N 3.714 122.921 119.300 -0.154 0.000 3.161 1045 C HA 0.561 5.021 4.460 0.000 0.000 0.330 1045 C C -0.547 174.255 174.990 -0.314 0.000 1.396 1045 C CA -0.452 58.370 59.018 -0.326 0.000 1.536 1045 C CB 2.021 29.325 27.740 -0.726 0.000 1.978 1045 C HN 0.719 nan 8.230 nan 0.000 0.454 1046 D N -0.616 119.496 120.400 -0.479 0.000 2.319 1046 D HA 0.342 4.982 4.640 0.000 0.000 0.237 1046 D C -0.321 175.797 176.300 -0.302 0.000 1.353 1046 D CA -0.424 53.365 54.000 -0.351 0.000 0.992 1046 D CB 0.169 40.759 40.800 -0.350 0.000 1.368 1046 D HN 0.469 nan 8.370 nan 0.000 0.564 1047 F N 2.006 121.954 119.950 -0.003 0.000 2.748 1047 F HA 0.267 4.795 4.527 0.000 0.000 0.299 1047 F C 1.945 177.750 175.800 0.009 0.000 1.154 1047 F CA 0.551 58.550 58.000 -0.002 0.000 1.446 1047 F CB 0.232 39.249 39.000 0.028 0.000 1.112 1047 F HN 0.561 nan 8.300 nan 0.000 0.584 1069 L N 0.092 121.448 121.223 0.223 0.000 2.051 1069 L HA -0.252 4.088 4.340 0.000 0.000 0.214 1069 L C 1.913 178.868 176.870 0.141 0.000 1.076 1069 L CA 1.606 56.522 54.840 0.127 0.000 0.758 1069 L CB -0.310 41.749 42.059 0.001 0.000 0.890 1069 L HN 0.277 nan 8.230 nan 0.000 0.433 1070 K N -1.218 119.242 120.400 0.099 0.000 2.442 1070 K HA -0.155 4.165 4.320 0.000 0.000 0.198 1070 K C 1.548 178.117 176.600 -0.052 0.000 1.042 1070 K CA 0.926 57.146 56.287 -0.112 0.000 0.958 1070 K CB -0.016 32.213 32.500 -0.451 0.000 0.766 1070 K HN 0.494 nan 8.250 nan 0.000 0.474 1071 W N 0.263 121.724 121.300 0.268 0.000 3.127 1071 W HA 0.253 4.913 4.660 0.000 0.000 0.344 1071 W C 0.167 176.914 176.519 0.380 0.000 1.151 1071 W CA -0.436 57.121 57.345 0.354 0.000 1.765 1071 W CB 0.224 29.850 29.460 0.278 0.000 1.085 1071 W HN -0.029 nan 8.180 nan 0.000 0.596 1072 M N 0.626 120.448 119.600 0.371 0.000 2.216 1072 M HA 0.389 4.869 4.480 0.000 0.000 0.356 1072 M C 0.640 176.711 176.300 -0.382 0.000 1.205 1072 M CA -0.162 55.185 55.300 0.078 0.000 1.122 1072 M CB 1.265 33.869 32.600 0.008 0.000 1.571 1072 M HN -0.255 nan 8.290 nan 0.000 0.464 1073 A N 4.443 126.876 122.820 -0.645 0.000 2.366 1073 A HA 0.332 4.652 4.320 0.000 0.000 0.249 1073 A C -1.884 175.220 177.584 -0.800 0.000 1.084 1073 A CA -1.259 50.006 52.037 -1.287 0.000 0.794 1073 A CB -0.351 18.298 19.000 -0.584 0.000 1.034 1073 A HN 0.634 nan 8.150 nan 0.000 0.491 1074 P HA -0.221 nan 4.420 nan 0.000 0.216 1074 P C 1.346 178.592 177.300 -0.089 0.000 1.153 1074 P CA 1.753 64.665 63.100 -0.312 0.000 0.858 1074 P CB 0.079 31.626 31.700 -0.256 0.000 0.789 1075 E N -0.971 119.135 120.200 -0.156 0.000 2.204 1075 E HA -0.130 4.220 4.350 0.000 0.000 0.195 1075 E C 1.303 177.826 176.600 -0.130 0.000 0.990 1075 E CA 1.586 57.936 56.400 -0.084 0.000 0.821 1075 E CB -1.564 28.087 29.700 -0.082 0.000 0.750 1075 E HN 0.196 nan 8.360 nan 0.000 0.477 1076 T N 1.822 116.224 114.554 -0.253 0.000 2.851 1076 T HA 0.069 4.419 4.350 0.000 0.000 0.262 1076 T C 2.144 176.678 174.700 -0.277 0.000 1.043 1076 T CA 0.976 62.845 62.100 -0.385 0.000 1.140 1076 T CB -0.137 68.410 68.868 -0.535 0.000 0.872 1076 T HN 0.114 nan 8.240 nan 0.000 0.446 1077 I N 0.142 120.553 120.570 -0.266 0.000 2.142 1077 I HA -0.136 4.034 4.170 0.000 0.000 0.240 1077 I C 1.986 177.887 176.117 -0.359 0.000 1.078 1077 I CA 1.655 62.758 61.300 -0.328 0.000 1.343 1077 I CB -0.322 37.389 38.000 -0.482 0.000 1.046 1077 I HN 0.171 nan 8.210 nan 0.000 0.405 1078 F N 0.281 120.154 119.950 -0.129 0.000 2.270 1078 F HA -0.088 4.439 4.527 0.000 0.000 0.295 1078 F C 1.718 177.475 175.800 -0.072 0.000 1.087 1078 F CA 1.050 58.994 58.000 -0.094 0.000 1.365 1078 F CB -0.077 38.860 39.000 -0.104 0.000 1.056 1078 F HN 0.050 nan 8.300 nan 0.000 0.506 1079 D N -0.606 119.848 120.400 0.091 0.000 2.479 1079 D HA 0.152 4.792 4.640 0.000 0.000 0.218 1079 D C 0.203 176.510 176.300 0.012 0.000 1.177 1079 D CA 0.027 54.053 54.000 0.045 0.000 0.830 1079 D CB 0.310 41.131 40.800 0.036 0.000 1.014 1079 D HN 0.031 nan 8.370 nan 0.000 0.503 1080 R N -0.163 120.321 120.500 -0.028 0.000 3.641 1080 R HA -0.136 4.204 4.340 0.000 0.000 0.286 1080 R C -0.464 175.844 176.300 0.013 0.000 1.153 1080 R CA 0.219 56.318 56.100 -0.001 0.000 0.775 1080 R CB -2.129 28.229 30.300 0.098 0.000 1.215 1080 R HN 0.013 nan 8.270 nan 0.000 0.474 1081 V N 1.385 121.238 119.914 -0.102 0.000 2.406 1081 V HA 0.281 4.401 4.120 0.000 0.000 0.272 1081 V C -0.073 175.927 176.094 -0.158 0.000 1.043 1081 V CA -0.063 62.213 62.300 -0.039 0.000 0.915 1081 V CB 0.655 32.460 31.823 -0.030 0.000 0.988 1081 V HN 0.092 nan 8.190 nan 0.000 0.466 1082 Y N 3.167 123.488 120.300 0.036 0.000 2.350 1082 Y HA 0.672 5.223 4.550 0.000 0.000 0.338 1082 Y C 0.546 176.482 175.900 0.060 0.000 0.961 1082 Y CA -0.535 57.598 58.100 0.055 0.000 1.100 1082 Y CB 2.263 40.757 38.460 0.055 0.000 1.179 1082 Y HN 0.765 nan 8.280 nan 0.000 0.454 1083 T N -1.132 113.544 114.554 0.204 0.000 2.787 1083 T HA 0.288 4.638 4.350 0.000 0.000 0.297 1083 T C 0.254 175.063 174.700 0.181 0.000 1.221 1083 T CA -0.722 61.472 62.100 0.157 0.000 1.006 1083 T CB 1.068 69.998 68.868 0.102 0.000 1.328 1083 T HN 0.390 nan 8.240 nan 0.000 0.509 1084 I N 0.882 121.549 120.570 0.161 0.000 2.454 1084 I HA -0.077 4.093 4.170 0.000 0.000 0.254 1084 I C 2.187 178.415 176.117 0.185 0.000 1.156 1084 I CA 1.605 63.034 61.300 0.215 0.000 1.433 1084 I CB -0.493 37.622 38.000 0.192 0.000 1.082 1084 I HN 0.571 nan 8.210 nan 0.000 0.432 1085 Q N -0.052 119.816 119.800 0.113 0.000 2.297 1085 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 1085 Q C 2.435 178.528 176.000 0.154 0.000 0.962 1085 Q CA 1.433 57.281 55.803 0.075 0.000 0.879 1085 Q CB -0.458 28.312 28.738 0.053 0.000 0.947 1085 Q HN 0.720 nan 8.270 nan 0.000 0.462 1086 S N -0.042 115.765 115.700 0.178 0.000 2.436 1086 S HA -0.058 4.413 4.470 0.000 0.000 0.228 1086 S C 1.311 176.114 174.600 0.338 0.000 1.014 1086 S CA 0.653 58.979 58.200 0.210 0.000 0.950 1086 S CB 0.046 63.293 63.200 0.079 0.000 0.784 1086 S HN 0.101 nan 8.310 nan 0.000 0.504 1087 D N 1.730 122.340 120.400 0.349 0.000 2.178 1087 D HA 0.008 4.649 4.640 0.000 0.000 0.202 1087 D C 1.993 178.605 176.300 0.520 0.000 0.974 1087 D CA 0.628 54.906 54.000 0.462 0.000 0.841 1087 D CB -0.332 40.781 40.800 0.522 0.000 0.953 1087 D HN 0.296 nan 8.370 nan 0.000 0.478 1088 V N 0.797 120.863 119.914 0.253 0.000 2.358 1088 V HA -0.186 3.935 4.120 0.000 0.000 0.246 1088 V C 2.158 178.451 176.094 0.332 0.000 1.047 1088 V CA 1.180 63.489 62.300 0.015 0.000 1.035 1088 V CB -0.417 31.229 31.823 -0.296 0.000 0.658 1088 V HN 0.406 nan 8.190 nan 0.000 0.452 1089 W N 1.208 122.654 121.300 0.243 0.000 2.335 1089 W HA -0.208 4.453 4.660 0.000 0.000 0.311 1089 W C 2.462 179.267 176.519 0.478 0.000 1.213 1089 W CA 2.132 59.701 57.345 0.373 0.000 1.274 1089 W CB -0.623 29.018 29.460 0.302 0.000 1.148 1089 W HN 0.333 nan 8.180 nan 0.000 0.498 1090 S N 0.782 116.945 115.700 0.771 0.000 2.399 1090 S HA -0.231 4.240 4.470 0.000 0.000 0.231 1090 S C 1.539 176.500 174.600 0.601 0.000 1.022 1090 S CA 1.548 60.178 58.200 0.715 0.000 0.983 1090 S CB -1.027 62.543 63.200 0.617 0.000 0.803 1090 S HN 0.328 nan 8.310 nan 0.000 0.480 1091 F N 2.678 122.868 119.950 0.400 0.000 2.171 1091 F HA 0.008 4.535 4.527 0.000 0.000 0.300 1091 F C 2.220 178.164 175.800 0.241 0.000 1.090 1091 F CA 1.085 59.286 58.000 0.336 0.000 1.293 1091 F CB -0.923 38.318 39.000 0.401 0.000 1.013 1091 F HN 0.210 nan 8.300 nan 0.000 0.486 1092 G N -0.193 108.690 108.800 0.138 0.000 2.422 1092 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 1092 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 1092 G C 1.715 176.690 174.900 0.126 0.000 1.146 1092 G CA 1.151 46.112 45.100 -0.232 0.000 0.769 1092 G HN 0.336 nan 8.290 nan 0.000 0.547 1093 V N 0.771 120.974 119.914 0.482 0.000 2.427 1093 V HA -0.092 4.028 4.120 0.000 0.000 0.248 1093 V C 2.625 178.962 176.094 0.405 0.000 1.051 1093 V CA 1.403 63.969 62.300 0.444 0.000 1.048 1093 V CB -0.409 31.511 31.823 0.161 0.000 0.666 1093 V HN 0.354 nan 8.190 nan 0.000 0.456 1094 L N -0.082 121.355 121.223 0.357 0.000 2.079 1094 L HA -0.138 4.202 4.340 0.000 0.000 0.210 1094 L C 2.156 179.107 176.870 0.135 0.000 1.081 1094 L CA 1.831 56.834 54.840 0.273 0.000 0.752 1094 L CB -0.686 41.471 42.059 0.164 0.000 0.896 1094 L HN 0.209 nan 8.230 nan 0.000 0.433 1095 L N -2.191 119.016 121.223 -0.027 0.000 2.046 1095 L HA -0.244 4.096 4.340 0.000 0.000 0.208 1095 L C 2.417 179.453 176.870 0.278 0.000 1.077 1095 L CA 1.730 56.594 54.840 0.040 0.000 0.747 1095 L CB -0.739 41.227 42.059 -0.155 0.000 0.896 1095 L HN 0.490 nan 8.230 nan 0.000 0.432 1096 W N 1.379 122.754 121.300 0.125 0.000 2.358 1096 W HA -0.196 4.464 4.660 0.001 0.000 0.303 1096 W C 2.438 179.054 176.519 0.161 0.000 1.208 1096 W CA 1.637 59.091 57.345 0.182 0.000 1.274 1096 W CB 0.031 29.626 29.460 0.224 0.000 1.138 1096 W HN 0.093 nan 8.180 nan 0.000 0.515 1097 E N 0.007 120.466 120.200 0.431 0.000 2.077 1097 E HA -0.256 4.094 4.350 0.000 0.000 0.193 1097 E C 2.108 178.733 176.600 0.042 0.000 0.989 1097 E CA 1.800 58.365 56.400 0.275 0.000 0.800 1097 E CB -0.471 29.448 29.700 0.365 0.000 0.746 1097 E HN 0.382 nan 8.360 nan 0.000 0.452 1098 I N 0.024 120.621 120.570 0.045 0.000 2.202 1098 I HA -0.225 3.945 4.170 0.000 0.000 0.242 1098 I C 1.522 177.434 176.117 -0.341 0.000 1.091 1098 I CA 1.103 62.328 61.300 -0.124 0.000 1.368 1098 I CB -0.091 37.838 38.000 -0.119 0.000 1.058 1098 I HN 0.031 nan 8.210 nan 0.000 0.410 1099 F N 0.421 120.298 119.950 -0.123 0.000 2.769 1099 F HA -0.006 4.521 4.527 0.000 0.000 0.304 1099 F C 2.070 177.746 175.800 -0.207 0.000 1.158 1099 F CA 0.268 58.179 58.000 -0.148 0.000 1.398 1099 F CB -0.213 38.724 39.000 -0.105 0.000 1.094 1099 F HN 0.072 nan 8.300 nan 0.000 0.553 1100 S N -1.130 114.419 115.700 -0.252 0.000 2.603 1100 S HA 0.208 4.678 4.470 0.000 0.000 0.232 1100 S C 0.577 175.088 174.600 -0.149 0.000 1.016 1100 S CA -0.230 57.783 58.200 -0.312 0.000 0.976 1100 S CB -0.356 62.292 63.200 -0.921 0.000 0.921 1100 S HN 0.246 nan 8.310 nan 0.000 0.516 1101 L N 1.342 122.396 121.223 -0.282 0.000 3.713 1101 L HA -0.208 4.133 4.340 0.000 0.000 0.499 1101 L C 1.080 177.833 176.870 -0.195 0.000 1.281 1101 L CA 0.340 54.957 54.840 -0.372 0.000 0.796 1101 L CB -1.939 39.707 42.059 -0.689 0.000 1.535 1101 L HN 0.788 nan 8.230 nan 0.000 0.851 1102 G N -1.087 107.650 108.800 -0.104 0.000 2.147 1102 G HA2 -0.074 3.886 3.960 0.000 0.000 0.244 1102 G HA3 -0.074 3.886 3.960 0.000 0.000 0.244 1102 G C 0.439 175.376 174.900 0.061 0.000 1.005 1102 G CA 0.311 45.410 45.100 -0.002 0.000 0.713 1102 G HN 1.344 nan 8.290 nan 0.000 0.515 1103 A N -0.316 122.538 122.820 0.056 0.000 2.313 1103 A HA 0.793 5.113 4.320 0.000 0.000 0.261 1103 A C 0.947 178.740 177.584 0.348 0.000 1.090 1103 A CA 0.849 52.981 52.037 0.160 0.000 0.807 1103 A CB 0.832 19.896 19.000 0.106 0.000 1.055 1103 A HN 1.584 nan 8.150 nan 0.000 0.492 1104 S N 1.154 117.035 115.700 0.301 0.000 2.499 1104 S HA 0.465 4.935 4.470 0.000 0.000 0.275 1104 S C -2.386 172.311 174.600 0.162 0.000 1.257 1104 S CA -1.338 57.012 58.200 0.250 0.000 1.050 1104 S CB -0.044 63.253 63.200 0.161 0.000 0.937 1104 S HN 0.463 nan 8.310 nan 0.000 0.490 1105 P HA 0.068 nan 4.420 nan 0.000 0.267 1105 P C -0.845 176.137 177.300 -0.531 0.000 1.201 1105 P CA 0.279 62.965 63.100 -0.691 0.000 0.775 1105 P CB -0.052 31.155 31.700 -0.822 0.000 0.854 1106 Y N -1.390 118.507 120.300 -0.672 0.000 3.001 1106 Y HA -0.175 4.376 4.550 0.000 0.000 0.199 1106 Y C -1.478 174.288 175.900 -0.222 0.000 1.320 1106 Y CA -0.387 57.474 58.100 -0.399 0.000 0.974 1106 Y CB -2.479 35.763 38.460 -0.362 0.000 1.291 1106 Y HN 0.372 nan 8.280 nan 0.000 0.465 1107 P HA 0.183 nan 4.420 nan 0.000 0.266 1107 P C 1.178 178.496 177.300 0.030 0.000 1.195 1107 P CA 1.369 64.484 63.100 0.026 0.000 0.768 1107 P CB 1.280 33.034 31.700 0.090 0.000 0.838 1108 G N 1.025 109.839 108.800 0.024 0.000 2.155 1108 G HA2 -0.197 3.764 3.960 0.000 0.000 0.257 1108 G HA3 -0.197 3.764 3.960 0.000 0.000 0.257 1108 G C -0.096 174.812 174.900 0.013 0.000 0.983 1108 G CA 0.113 45.225 45.100 0.020 0.000 0.676 1108 G HN 0.570 nan 8.290 nan 0.000 0.528 1109 V N 0.471 120.386 119.914 0.000 0.000 2.495 1109 V HA 0.522 4.642 4.120 0.000 0.000 0.298 1109 V C 0.465 176.508 176.094 -0.085 0.000 1.031 1109 V CA -0.916 61.373 62.300 -0.018 0.000 0.871 1109 V CB 1.871 33.702 31.823 0.014 0.000 0.988 1109 V HN 0.394 nan 8.190 nan 0.000 0.432 1110 K N 4.642 125.000 120.400 -0.069 0.000 2.276 1110 K HA 0.379 4.699 4.320 0.000 0.000 0.283 1110 K C -0.431 176.070 176.600 -0.166 0.000 1.044 1110 K CA -0.658 55.572 56.287 -0.095 0.000 0.944 1110 K CB 0.710 33.182 32.500 -0.047 0.000 1.012 1110 K HN 0.493 nan 8.250 nan 0.000 0.472 1111 I N 6.256 126.670 120.570 -0.259 0.000 2.278 1111 I HA 0.060 4.230 4.170 0.000 0.000 0.300 1111 I C -0.067 175.963 176.117 -0.144 0.000 1.174 1111 I CA -0.049 61.012 61.300 -0.398 0.000 1.347 1111 I CB -1.230 36.464 38.000 -0.510 0.000 1.473 1111 I HN 0.727 nan 8.210 nan 0.000 0.595 1112 D N 3.738 124.129 120.400 -0.016 0.000 2.837 1112 D HA 0.159 4.799 4.640 0.000 0.000 0.294 1112 D C 0.871 177.207 176.300 0.060 0.000 1.158 1112 D CA -0.595 53.414 54.000 0.014 0.000 1.073 1112 D CB 0.384 41.184 40.800 0.001 0.000 1.419 1112 D HN 0.321 nan 8.370 nan 0.000 0.584 1113 E N -0.366 119.850 120.200 0.027 0.000 2.171 1113 E HA -0.319 4.031 4.350 0.000 0.000 0.197 1113 E C 1.260 177.882 176.600 0.037 0.000 0.997 1113 E CA 1.474 57.889 56.400 0.026 0.000 0.810 1113 E CB -0.108 29.606 29.700 0.023 0.000 0.738 1113 E HN 0.389 nan 8.360 nan 0.000 0.467 1114 E N 0.687 120.911 120.200 0.040 0.000 2.106 1114 E HA -0.168 4.182 4.350 0.000 0.000 0.192 1114 E C 1.641 178.256 176.600 0.024 0.000 0.984 1114 E CA 1.100 57.517 56.400 0.028 0.000 0.806 1114 E CB -0.461 29.256 29.700 0.028 0.000 0.750 1114 E HN 0.456 nan 8.360 nan 0.000 0.458 1115 F N 0.277 120.169 119.950 -0.097 0.000 2.102 1115 F HA -0.209 4.318 4.527 0.000 0.000 0.298 1115 F C 2.076 177.790 175.800 -0.144 0.000 1.105 1115 F CA 1.682 59.587 58.000 -0.158 0.000 1.239 1115 F CB -0.730 38.134 39.000 -0.226 0.000 0.991 1115 F HN 0.131 nan 8.300 nan 0.000 0.474 1116 C N 1.114 120.265 119.300 -0.248 0.000 2.425 1116 C HA -0.112 4.348 4.460 0.000 0.000 0.277 1116 C C 2.878 177.832 174.990 -0.061 0.000 1.280 1116 C CA 1.162 60.013 59.018 -0.278 0.000 1.744 1116 C CB -1.390 26.239 27.740 -0.185 0.000 1.989 1116 C HN 0.521 nan 8.230 nan 0.000 0.491 1117 R N 0.951 121.441 120.500 -0.017 0.000 2.073 1117 R HA -0.116 4.224 4.340 0.000 0.000 0.234 1117 R C 2.424 178.671 176.300 -0.088 0.000 1.134 1117 R CA 1.490 57.583 56.100 -0.012 0.000 0.952 1117 R CB -0.236 30.058 30.300 -0.009 0.000 0.850 1117 R HN 0.530 nan 8.270 nan 0.000 0.433 1118 R N 0.126 120.545 120.500 -0.135 0.000 2.115 1118 R HA -0.116 4.225 4.340 0.000 0.000 0.230 1118 R C 2.332 178.518 176.300 -0.191 0.000 1.111 1118 R CA 0.958 56.974 56.100 -0.139 0.000 0.976 1118 R CB -0.361 29.869 30.300 -0.117 0.000 0.870 1118 R HN 0.178 nan 8.270 nan 0.000 0.445 1119 L N 1.648 122.664 121.223 -0.344 0.000 2.017 1119 L HA -0.169 4.171 4.340 0.000 0.000 0.208 1119 L C 2.269 179.051 176.870 -0.147 0.000 1.073 1119 L CA 1.834 56.474 54.840 -0.333 0.000 0.745 1119 L CB -0.339 41.343 42.059 -0.629 0.000 0.894 1119 L HN -0.028 nan 8.230 nan 0.000 0.432 1120 K N -0.563 119.765 120.400 -0.120 0.000 2.209 1120 K HA -0.258 4.062 4.320 0.000 0.000 0.204 1120 K C 2.043 178.584 176.600 -0.097 0.000 1.048 1120 K CA 1.719 57.944 56.287 -0.105 0.000 0.940 1120 K CB -0.119 32.276 32.500 -0.175 0.000 0.729 1120 K HN 0.518 nan 8.250 nan 0.000 0.451 1121 E N -1.290 118.856 120.200 -0.091 0.000 2.358 1121 E HA -0.068 4.282 4.350 0.000 0.000 0.195 1121 E C 0.708 177.279 176.600 -0.048 0.000 1.010 1121 E CA 0.861 57.219 56.400 -0.070 0.000 0.856 1121 E CB 0.236 29.898 29.700 -0.064 0.000 0.795 1121 E HN 0.515 nan 8.360 nan 0.000 0.504 1122 G N 0.119 108.895 108.800 -0.039 0.000 2.205 1122 G HA2 -0.186 3.774 3.960 0.000 0.000 0.180 1122 G HA3 -0.186 3.774 3.960 0.000 0.000 0.180 1122 G C 0.261 175.159 174.900 -0.003 0.000 1.004 1122 G CA 0.070 45.162 45.100 -0.013 0.000 0.670 1122 G HN 0.238 nan 8.290 nan 0.000 0.496 1123 T N 3.026 117.565 114.554 -0.025 0.000 2.888 1123 T HA 0.554 4.904 4.350 0.000 0.000 0.301 1123 T C 0.411 175.109 174.700 -0.004 0.000 1.001 1123 T CA 0.265 62.357 62.100 -0.012 0.000 1.147 1123 T CB 0.995 69.843 68.868 -0.033 0.000 0.931 1123 T HN 0.335 nan 8.240 nan 0.000 0.541 1124 R N 2.089 122.604 120.500 0.025 0.000 2.867 1124 R HA 0.449 4.790 4.340 0.000 0.000 0.268 1124 R C -0.109 176.191 176.300 0.000 0.000 1.014 1124 R CA -1.007 55.077 56.100 -0.027 0.000 0.946 1124 R CB 1.370 31.711 30.300 0.070 0.000 1.208 1124 R HN 0.584 nan 8.270 nan 0.000 0.477 1125 M N 1.668 121.146 119.600 -0.203 0.000 2.250 1125 M HA 0.169 4.649 4.480 0.000 0.000 0.325 1125 M C 0.821 177.256 176.300 0.224 0.000 1.084 1125 M CA 0.669 55.859 55.300 -0.183 0.000 1.161 1125 M CB 0.425 32.571 32.600 -0.757 0.000 1.481 1125 M HN 0.134 nan 8.290 nan 0.000 0.449 1126 R N 0.890 121.511 120.500 0.202 0.000 2.583 1126 R HA 0.486 4.826 4.340 0.000 0.000 0.268 1126 R C -0.134 176.259 176.300 0.155 0.000 1.101 1126 R CA -0.627 55.588 56.100 0.192 0.000 1.180 1126 R CB 0.451 30.803 30.300 0.087 0.000 1.128 1126 R HN 0.790 nan 8.270 nan 0.000 0.568 1127 A N 3.232 125.777 122.820 -0.458 0.000 2.546 1127 A HA 0.160 4.480 4.320 0.000 0.000 0.243 1127 A C -1.796 175.654 177.584 -0.224 0.000 1.063 1127 A CA -0.880 50.708 52.037 -0.748 0.000 0.757 1127 A CB -0.445 17.934 19.000 -1.035 0.000 0.991 1127 A HN 0.447 nan 8.150 nan 0.000 0.503 1128 P HA 0.166 nan 4.420 nan 0.000 0.274 1128 P C -0.292 176.810 177.300 -0.329 0.000 1.246 1128 P CA -0.361 62.503 63.100 -0.393 0.000 0.795 1128 P CB 0.683 31.886 31.700 -0.829 0.000 1.006 1129 D N -0.206 119.943 120.400 -0.418 0.000 2.221 1129 D HA -0.153 4.487 4.640 0.000 0.000 0.204 1129 D C 0.849 176.702 176.300 -0.746 0.000 0.982 1129 D CA 1.896 55.523 54.000 -0.623 0.000 0.857 1129 D CB -0.423 39.840 40.800 -0.896 0.000 0.934 1129 D HN 0.506 nan 8.370 nan 0.000 0.475 1130 Y N -0.642 119.544 120.300 -0.189 0.000 2.584 1130 Y HA 0.239 4.789 4.550 0.000 0.000 0.254 1130 Y C 1.063 177.028 175.900 0.109 0.000 1.177 1130 Y CA -0.426 57.598 58.100 -0.127 0.000 1.216 1130 Y CB 0.139 38.323 38.460 -0.460 0.000 1.172 1130 Y HN -0.272 nan 8.280 nan 0.000 0.529 1131 T N 1.071 115.698 114.554 0.121 0.000 2.828 1131 T HA 0.353 4.703 4.350 0.000 0.000 0.290 1131 T C 0.571 175.266 174.700 -0.009 0.000 1.019 1131 T CA -0.160 61.958 62.100 0.031 0.000 1.031 1131 T CB 0.634 69.426 68.868 -0.127 0.000 1.001 1131 T HN 0.359 nan 8.240 nan 0.000 0.531 1132 T N 1.538 116.030 114.554 -0.104 0.000 2.952 1132 T HA 0.498 4.848 4.350 0.000 0.000 0.286 1132 T C -2.051 172.623 174.700 -0.043 0.000 1.024 1132 T CA -1.771 60.307 62.100 -0.038 0.000 1.029 1132 T CB 1.175 70.025 68.868 -0.031 0.000 1.094 1132 T HN 0.278 nan 8.240 nan 0.000 0.515 1133 P HA -0.050 nan 4.420 nan 0.000 0.215 1133 P C 1.184 178.504 177.300 0.033 0.000 1.153 1133 P CA 1.011 64.134 63.100 0.038 0.000 0.853 1133 P CB 0.076 31.797 31.700 0.034 0.000 0.788 1134 E N -1.248 118.952 120.200 -0.000 0.000 2.077 1134 E HA -0.149 4.201 4.350 0.000 0.000 0.193 1134 E C 1.977 178.559 176.600 -0.029 0.000 0.989 1134 E CA 1.286 57.691 56.400 0.008 0.000 0.800 1134 E CB -0.857 28.840 29.700 -0.004 0.000 0.746 1134 E HN 0.136 nan 8.360 nan 0.000 0.452 1135 M N -0.649 118.867 119.600 -0.141 0.000 2.175 1135 M HA -0.115 4.365 4.480 0.000 0.000 0.264 1135 M C 2.081 178.264 176.300 -0.193 0.000 1.063 1135 M CA 1.263 56.396 55.300 -0.278 0.000 1.119 1135 M CB -0.772 31.382 32.600 -0.744 0.000 1.377 1135 M HN 0.200 nan 8.290 nan 0.000 0.415 1136 Y N 1.295 121.454 120.300 -0.235 0.000 2.242 1136 Y HA -0.238 4.312 4.550 0.000 0.000 0.291 1136 Y C 2.545 178.350 175.900 -0.158 0.000 1.137 1136 Y CA 1.955 59.952 58.100 -0.173 0.000 1.181 1136 Y CB -0.508 37.896 38.460 -0.092 0.000 0.989 1136 Y HN 0.273 nan 8.280 nan 0.000 0.527 1137 Q N -0.274 119.411 119.800 -0.192 0.000 2.167 1137 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 1137 Q C 1.990 177.827 176.000 -0.272 0.000 0.970 1137 Q CA 2.348 57.998 55.803 -0.255 0.000 0.855 1137 Q CB -0.569 28.107 28.738 -0.103 0.000 0.911 1137 Q HN 0.431 nan 8.270 nan 0.000 0.438 1138 T N 0.296 114.731 114.554 -0.198 0.000 2.777 1138 T HA -0.112 4.239 4.350 0.000 0.000 0.266 1138 T C 1.691 176.172 174.700 -0.364 0.000 1.040 1138 T CA 1.579 63.575 62.100 -0.174 0.000 1.141 1138 T CB -0.171 68.690 68.868 -0.011 0.000 0.868 1138 T HN 0.310 nan 8.240 nan 0.000 0.444 1139 M N 0.590 119.867 119.600 -0.539 0.000 2.080 1139 M HA -0.025 4.455 4.480 0.000 0.000 0.260 1139 M C 2.227 177.753 176.300 -1.290 0.000 1.068 1139 M CA 1.625 56.297 55.300 -1.046 0.000 1.109 1139 M CB -0.673 31.297 32.600 -1.050 0.000 1.342 1139 M HN 0.179 nan 8.290 nan 0.000 0.405 1140 L N -0.136 120.584 121.223 -0.838 0.000 2.042 1140 L HA -0.263 4.077 4.340 0.000 0.000 0.210 1140 L C 2.030 178.728 176.870 -0.286 0.000 1.076 1140 L CA 1.068 55.634 54.840 -0.457 0.000 0.749 1140 L CB -1.017 40.805 42.059 -0.395 0.000 0.893 1140 L HN 0.323 nan 8.230 nan 0.000 0.432 1141 D N -0.306 119.926 120.400 -0.280 0.000 2.117 1141 D HA -0.162 4.478 4.640 0.000 0.000 0.197 1141 D C 2.237 178.469 176.300 -0.112 0.000 0.987 1141 D CA 1.335 55.254 54.000 -0.135 0.000 0.829 1141 D CB -0.366 40.348 40.800 -0.143 0.000 0.961 1141 D HN 0.373 nan 8.370 nan 0.000 0.460 1142 C N 0.265 119.400 119.300 -0.275 0.000 2.419 1142 C HA -0.110 4.350 4.460 0.000 0.000 0.283 1142 C C 1.471 176.389 174.990 -0.121 0.000 1.373 1142 C CA -0.141 58.748 59.018 -0.215 0.000 1.781 1142 C CB -0.950 26.596 27.740 -0.324 0.000 1.886 1142 C HN 0.424 nan 8.230 nan 0.000 0.520 1143 W N 0.430 121.543 121.300 -0.311 0.000 3.269 1143 W HA 0.284 4.945 4.660 0.001 0.000 0.413 1143 W C 0.944 177.451 176.519 -0.021 0.000 1.057 1143 W CA -0.785 56.183 57.345 -0.629 0.000 1.953 1143 W CB -1.587 27.310 29.460 -0.939 0.000 1.053 1143 W HN 0.427 nan 8.180 nan 0.000 0.753 1144 H N 0.021 119.228 119.070 0.228 0.000 2.815 1144 H HA 0.087 4.643 4.556 0.000 0.000 0.350 1144 H C 1.503 177.025 175.328 0.324 0.000 1.080 1144 H CA 1.545 57.718 56.048 0.208 0.000 1.433 1144 H CB 1.269 31.095 29.762 0.105 0.000 1.432 1144 H HN 0.234 nan 8.280 nan 0.000 0.592 1145 G N 4.513 113.451 108.800 0.230 0.000 2.422 1145 G HA2 -0.150 3.811 3.960 0.000 0.000 0.218 1145 G HA3 -0.150 3.811 3.960 0.000 0.000 0.218 1145 G C 0.377 175.457 174.900 0.300 0.000 1.146 1145 G CA 0.264 45.516 45.100 0.252 0.000 0.769 1145 G HN 0.553 nan 8.290 nan 0.000 0.547 1146 E N 0.845 121.346 120.200 0.502 0.000 2.130 1146 E HA 0.156 4.506 4.350 0.000 0.000 0.284 1146 E C -1.337 175.345 176.600 0.137 0.000 1.018 1146 E CA -2.171 54.361 56.400 0.221 0.000 0.817 1146 E CB 1.900 31.671 29.700 0.118 0.000 1.078 1146 E HN 0.143 nan 8.360 nan 0.000 0.396 1147 P HA -0.210 nan 4.420 nan 0.000 0.216 1147 P C 1.213 178.523 177.300 0.017 0.000 1.150 1147 P CA 1.310 64.460 63.100 0.083 0.000 0.843 1147 P CB 0.283 32.020 31.700 0.061 0.000 0.787 1148 S N -1.111 114.577 115.700 -0.018 0.000 2.474 1148 S HA -0.102 4.368 4.470 0.000 0.000 0.235 1148 S C 1.812 176.345 174.600 -0.112 0.000 0.997 1148 S CA 0.659 58.829 58.200 -0.051 0.000 0.949 1148 S CB -0.813 62.361 63.200 -0.043 0.000 0.766 1148 S HN 0.085 nan 8.310 nan 0.000 0.517 1149 Q N 0.736 120.411 119.800 -0.208 0.000 2.360 1149 Q HA 0.287 4.627 4.340 0.000 0.000 0.202 1149 Q C 0.254 176.091 176.000 -0.272 0.000 0.915 1149 Q CA 0.194 55.767 55.803 -0.384 0.000 0.943 1149 Q CB 0.055 28.209 28.738 -0.973 0.000 1.064 1149 Q HN 0.637 nan 8.270 nan 0.000 0.511 1150 R N 1.919 122.353 120.500 -0.110 0.000 2.531 1150 R HA 0.246 4.586 4.340 0.000 0.000 0.273 1150 R C -2.081 174.167 176.300 -0.086 0.000 1.070 1150 R CA -1.527 54.554 56.100 -0.031 0.000 1.112 1150 R CB -0.062 30.269 30.300 0.051 0.000 1.049 1150 R HN -0.010 nan 8.270 nan 0.000 0.508 1151 P HA -0.020 nan 4.420 nan 0.000 0.272 1151 P C -0.410 176.786 177.300 -0.174 0.000 1.240 1151 P CA -0.216 62.812 63.100 -0.120 0.000 0.791 1151 P CB 0.638 32.271 31.700 -0.113 0.000 0.978 1152 T N -2.173 112.293 114.554 -0.145 0.000 2.881 1152 T HA 0.282 4.633 4.350 0.000 0.000 0.278 1152 T C 1.059 175.639 174.700 -0.200 0.000 0.982 1152 T CA -0.349 61.648 62.100 -0.171 0.000 0.989 1152 T CB 0.093 68.925 68.868 -0.059 0.000 1.058 1152 T HN 0.086 nan 8.240 nan 0.000 0.529 1153 F N 0.570 120.476 119.950 -0.074 0.000 2.216 1153 F HA 0.015 4.542 4.527 0.000 0.000 0.300 1153 F C 2.994 178.740 175.800 -0.089 0.000 1.085 1153 F CA 1.068 58.984 58.000 -0.140 0.000 1.326 1153 F CB -0.887 38.010 39.000 -0.171 0.000 1.027 1153 F HN 0.554 nan 8.300 nan 0.000 0.497 1154 S N -0.397 115.370 115.700 0.112 0.000 2.382 1154 S HA -0.179 4.292 4.470 0.000 0.000 0.228 1154 S C 1.908 176.550 174.600 0.072 0.000 1.027 1154 S CA 1.321 59.569 58.200 0.079 0.000 0.991 1154 S CB -0.291 62.944 63.200 0.059 0.000 0.823 1154 S HN 0.465 nan 8.310 nan 0.000 0.469 1155 E N 0.786 121.011 120.200 0.041 0.000 2.152 1155 E HA -0.018 4.332 4.350 0.000 0.000 0.192 1155 E C 1.955 178.608 176.600 0.089 0.000 0.983 1155 E CA 0.632 57.057 56.400 0.042 0.000 0.818 1155 E CB -0.200 29.494 29.700 -0.010 0.000 0.758 1155 E HN 0.409 nan 8.360 nan 0.000 0.467 1156 L N 0.500 121.769 121.223 0.077 0.000 2.093 1156 L HA -0.152 4.189 4.340 0.000 0.000 0.208 1156 L C 2.424 179.426 176.870 0.220 0.000 1.085 1156 L CA 0.591 55.520 54.840 0.148 0.000 0.755 1156 L CB -0.242 41.853 42.059 0.060 0.000 0.904 1156 L HN 0.042 nan 8.230 nan 0.000 0.435 1157 V N -0.026 119.990 119.914 0.169 0.000 2.343 1157 V HA -0.306 3.814 4.120 0.000 0.000 0.247 1157 V C 2.482 178.765 176.094 0.315 0.000 1.051 1157 V CA 2.046 64.473 62.300 0.212 0.000 1.036 1157 V CB -0.408 31.473 31.823 0.097 0.000 0.654 1157 V HN 0.525 nan 8.190 nan 0.000 0.451 1158 E N -0.317 120.013 120.200 0.218 0.000 2.031 1158 E HA -0.309 4.041 4.350 0.000 0.000 0.193 1158 E C 2.256 178.975 176.600 0.197 0.000 0.994 1158 E CA 1.825 58.337 56.400 0.187 0.000 0.800 1158 E CB -0.211 29.569 29.700 0.133 0.000 0.752 1158 E HN 0.758 nan 8.360 nan 0.000 0.447 1159 H N 0.587 119.717 119.070 0.101 0.000 2.293 1159 H HA -0.066 4.491 4.556 0.001 0.000 0.300 1159 H C 2.121 177.505 175.328 0.093 0.000 1.082 1159 H CA 2.022 58.115 56.048 0.076 0.000 1.308 1159 H CB -0.351 29.448 29.762 0.061 0.000 1.375 1159 H HN 0.151 nan 8.280 nan 0.000 0.495 1160 L N -0.677 120.628 121.223 0.137 0.000 2.131 1160 L HA -0.069 4.271 4.340 0.000 0.000 0.210 1160 L C 2.741 179.598 176.870 -0.021 0.000 1.092 1160 L CA 0.981 55.882 54.840 0.103 0.000 0.759 1160 L CB -0.707 41.579 42.059 0.378 0.000 0.903 1160 L HN 0.478 nan 8.230 nan 0.000 0.435 1161 G N -0.119 108.689 108.800 0.013 0.000 2.402 1161 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 1161 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 1161 G C 1.412 176.158 174.900 -0.258 0.000 1.162 1161 G CA 0.478 45.356 45.100 -0.370 0.000 0.777 1161 G HN 0.302 nan 8.290 nan 0.000 0.539 1162 N N 0.574 119.199 118.700 -0.124 0.000 2.142 1162 N HA -0.020 4.721 4.740 0.000 0.000 0.186 1162 N C 2.329 177.750 175.510 -0.148 0.000 1.023 1162 N CA 0.668 53.652 53.050 -0.110 0.000 0.852 1162 N CB -0.347 38.109 38.487 -0.052 0.000 0.998 1162 N HN 0.281 nan 8.380 nan 0.000 0.424 1163 L N 0.365 121.468 121.223 -0.199 0.000 2.046 1163 L HA -0.147 4.193 4.340 0.000 0.000 0.208 1163 L C 2.307 179.094 176.870 -0.138 0.000 1.077 1163 L CA 0.647 55.379 54.840 -0.180 0.000 0.747 1163 L CB -0.418 41.503 42.059 -0.229 0.000 0.896 1163 L HN 0.133 nan 8.230 nan 0.000 0.432 1164 L N -0.032 121.083 121.223 -0.181 0.000 2.027 1164 L HA -0.242 4.098 4.340 0.000 0.000 0.206 1164 L C 2.629 179.395 176.870 -0.174 0.000 1.074 1164 L CA 1.778 56.503 54.840 -0.191 0.000 0.745 1164 L CB -0.698 41.155 42.059 -0.343 0.000 0.898 1164 L HN 0.295 nan 8.230 nan 0.000 0.433 1165 Q N -0.702 118.983 119.800 -0.190 0.000 2.084 1165 Q HA -0.227 4.114 4.340 0.000 0.000 0.202 1165 Q C 2.090 178.029 176.000 -0.102 0.000 0.978 1165 Q CA 1.950 57.668 55.803 -0.141 0.000 0.844 1165 Q CB -0.238 28.423 28.738 -0.128 0.000 0.898 1165 Q HN 0.621 nan 8.270 nan 0.000 0.426 1166 A N 1.503 124.266 122.820 -0.095 0.000 1.902 1166 A HA -0.235 4.086 4.320 0.000 0.000 0.217 1166 A C 2.000 179.543 177.584 -0.067 0.000 1.181 1166 A CA 1.652 53.645 52.037 -0.073 0.000 0.623 1166 A CB -0.956 18.004 19.000 -0.068 0.000 0.818 1166 A HN 0.614 nan 8.150 nan 0.000 0.443 1167 N N 0.532 119.191 118.700 -0.067 0.000 2.142 1167 N HA -0.101 4.639 4.740 0.000 0.000 0.186 1167 N C 1.867 177.346 175.510 -0.052 0.000 1.023 1167 N CA 1.583 54.602 53.050 -0.051 0.000 0.852 1167 N CB -0.296 38.175 38.487 -0.027 0.000 0.998 1167 N HN 0.339 nan 8.380 nan 0.000 0.424 1168 A N 0.537 123.320 122.820 -0.062 0.000 1.969 1168 A HA -0.091 4.229 4.320 0.000 0.000 0.218 1168 A C 1.923 179.491 177.584 -0.026 0.000 1.169 1168 A CA 1.148 53.155 52.037 -0.050 0.000 0.635 1168 A CB -0.269 18.687 19.000 -0.073 0.000 0.810 1168 A HN 0.531 nan 8.150 nan 0.000 0.445 1169 Q N -1.437 118.337 119.800 -0.044 0.000 2.282 1169 Q HA 0.087 4.427 4.340 0.000 0.000 0.206 1169 Q C 1.792 177.779 176.000 -0.021 0.000 0.878 1169 Q CA 0.165 55.944 55.803 -0.039 0.000 0.944 1169 Q CB 0.255 28.948 28.738 -0.075 0.000 1.100 1169 Q HN 0.790 nan 8.270 nan 0.000 0.509 1170 Q N 1.349 121.125 119.800 -0.038 0.000 2.061 1170 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 1170 Q C 0.239 176.211 176.000 -0.047 0.000 0.984 1170 Q CA 1.280 57.048 55.803 -0.058 0.000 0.846 1170 Q CB 0.185 28.863 28.738 -0.101 0.000 0.902 1170 Q HN 0.155 nan 8.270 nan 0.000 0.421 1171 D N -0.483 119.897 120.400 -0.033 0.000 2.325 1171 D HA 0.010 4.650 4.640 0.000 0.000 0.251 1171 D C -0.025 176.342 176.300 0.111 0.000 1.196 1171 D CA -0.004 53.990 54.000 -0.010 0.000 0.866 1171 D CB 0.644 41.420 40.800 -0.039 0.000 1.101 1171 D HN 0.041 nan 8.370 nan 0.000 0.476 1172 R N 2.642 123.201 120.500 0.097 0.000 2.359 1172 R HA 0.024 4.364 4.340 0.000 0.000 0.231 1172 R C 1.230 177.561 176.300 0.052 0.000 0.913 1172 R CA -0.098 56.102 56.100 0.165 0.000 1.075 1172 R CB -0.993 29.366 30.300 0.099 0.000 1.087 1172 R HN 0.650 nan 8.270 nan 0.000 0.515 1173 H N 1.128 120.131 119.070 -0.111 0.000 2.267 1173 H HA -0.166 4.390 4.556 0.001 0.000 0.291 1173 H C 1.044 176.174 175.328 -0.330 0.000 1.094 1173 H CA 2.144 58.048 56.048 -0.240 0.000 1.227 1173 H CB 0.118 29.663 29.762 -0.362 0.000 1.351 1173 H HN 0.229 nan 8.280 nan 0.000 0.483 1174 H N -0.748 118.163 119.070 -0.266 0.000 2.543 1174 H HA 0.043 4.599 4.556 0.000 0.000 0.269 1174 H C 0.205 175.238 175.328 -0.490 0.000 1.005 1174 H CA 0.445 56.253 56.048 -0.401 0.000 1.146 1174 H CB 0.142 29.683 29.762 -0.370 0.000 1.353 1174 H HN 0.591 nan 8.280 nan 0.000 0.595 1175 H N -0.109 119.004 119.070 0.072 0.000 2.505 1175 H HA 0.093 4.648 4.556 -0.001 0.000 0.260 1175 H C 0.672 176.016 175.328 0.026 0.000 1.232 1175 H CA -0.224 55.853 56.048 0.049 0.000 0.991 1175 H CB 0.263 30.042 29.762 0.029 0.000 1.729 1175 H HN 0.377 nan 8.280 nan 0.000 0.561 1176 H N 0.000 119.075 119.070 0.008 0.000 2.539 1176 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 1176 H CA 0.000 56.039 56.048 -0.014 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