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 3hng_1_A DATA FIRST_RESID 803 DATA SEQUENCE EVPLDEQCER XPYDASKWEF ARERLKLGKS LGRGAFGKVV QASAFGIKKS DATA SEQUENCE PTCRTVAVKM LKEGATASEY KALMTELKIL THIGHHLNVV NLLGACTKQG DATA SEQUENCE GPLMVIVEYC KYGNLSNYLK SKRXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXKE PITMEDLISY DATA SEQUENCE SFQVARGMEF LSSRKCIHRD LAARNILLSE NNVVKICDFG LARDIYKNPD DATA SEQUENCE YVRKXXTRLP LKWMAPESIF DKIYSTKSDV WSYGVLLWEI FSLGGSPYPG DATA SEQUENCE VQMDEDFCSR LREGMRMRAP EYSTPEIYQI MLDCWHRDPK ERPRFAELVE DATA SEQUENCE KLGDLL 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 803 E HA 0.000 nan 4.350 nan 0.000 0.291 803 E C 0.000 176.605 176.600 0.008 0.000 1.382 803 E CA 0.000 56.404 56.400 0.007 0.000 0.976 803 E CB 0.000 29.703 29.700 0.005 0.000 0.812 804 V N 4.375 124.289 119.914 0.000 0.000 2.385 804 V HA 0.435 4.539 4.120 -0.028 0.000 0.269 804 V C -2.160 173.932 176.094 -0.004 0.000 1.043 804 V CA -1.482 60.817 62.300 -0.001 0.000 0.906 804 V CB 0.621 32.438 31.823 -0.009 0.000 0.995 804 V HN 0.115 nan 8.190 nan 0.000 0.467 805 P HA 0.011 nan 4.420 nan 0.000 0.269 805 P C 0.759 178.050 177.300 -0.014 0.000 1.211 805 P CA -0.322 62.779 63.100 0.002 0.000 0.781 805 P CB 0.648 32.356 31.700 0.013 0.000 0.877 806 L N 2.361 123.571 121.223 -0.022 0.000 2.083 806 L HA -0.158 4.166 4.340 -0.028 0.000 0.209 806 L C 1.722 178.574 176.870 -0.030 0.000 1.083 806 L CA 2.052 56.872 54.840 -0.033 0.000 0.752 806 L CB -1.208 40.828 42.059 -0.038 0.000 0.899 806 L HN 0.440 nan 8.230 nan 0.000 0.433 807 D N -1.098 119.286 120.400 -0.028 0.000 2.123 807 D HA -0.238 4.386 4.640 -0.028 0.000 0.200 807 D C 1.647 177.932 176.300 -0.025 0.000 0.976 807 D CA 1.480 55.462 54.000 -0.030 0.000 0.831 807 D CB -0.442 40.333 40.800 -0.041 0.000 0.974 807 D HN 0.541 nan 8.370 nan 0.000 0.469 808 E N 0.032 120.219 120.200 -0.021 0.000 2.358 808 E HA -0.092 4.241 4.350 -0.028 0.000 0.195 808 E C 2.079 178.669 176.600 -0.017 0.000 1.010 808 E CA 0.240 56.630 56.400 -0.016 0.000 0.856 808 E CB -0.026 29.668 29.700 -0.009 0.000 0.795 808 E HN 0.397 nan 8.360 nan 0.000 0.504 809 Q N -0.139 119.647 119.800 -0.024 0.000 2.432 809 Q HA -0.024 4.300 4.340 -0.028 0.000 0.205 809 Q C 0.668 176.643 176.000 -0.041 0.000 0.945 809 Q CA 0.437 56.220 55.803 -0.033 0.000 0.924 809 Q CB 0.269 28.982 28.738 -0.043 0.000 1.016 809 Q HN 0.225 nan 8.270 nan 0.000 0.503 810 C N 2.107 121.389 119.300 -0.030 0.000 2.269 810 C HA 0.212 4.655 4.460 -0.028 0.000 0.378 810 C C -0.216 174.774 174.990 -0.000 0.000 1.319 810 C CA -0.233 58.775 59.018 -0.017 0.000 1.721 810 C CB -1.466 26.276 27.740 0.002 0.000 1.998 810 C HN 0.328 nan 8.230 nan 0.000 0.582 811 E N 1.020 121.217 120.200 -0.005 0.000 3.846 811 E HA 0.368 4.701 4.350 -0.028 0.000 0.216 811 E C 0.110 176.713 176.600 0.005 0.000 1.092 811 E CA 0.079 56.483 56.400 0.007 0.000 1.370 811 E CB 0.235 29.938 29.700 0.004 0.000 1.227 811 E HN 0.543 nan 8.360 nan 0.000 0.442 815 Y N 1.878 122.258 120.300 0.133 0.000 2.335 815 Y HA 0.419 4.953 4.550 -0.028 0.000 0.331 815 Y C 0.179 176.160 175.900 0.135 0.000 1.094 815 Y CA -0.026 58.148 58.100 0.123 0.000 1.253 815 Y CB 1.270 39.784 38.460 0.091 0.000 1.203 815 Y HN 0.327 nan 8.280 nan 0.000 0.508 816 D N 5.225 125.284 120.400 -0.568 0.000 2.622 816 D HA 0.309 4.932 4.640 -0.028 0.000 0.262 816 D C 0.826 176.772 176.300 -0.590 0.000 1.189 816 D CA 0.326 54.084 54.000 -0.403 0.000 0.985 816 D CB 0.283 40.971 40.800 -0.187 0.000 0.994 816 D HN 0.729 nan 8.370 nan 0.000 0.513 817 A N 1.730 124.185 122.820 -0.607 0.000 1.958 817 A HA -0.235 4.069 4.320 -0.028 0.000 0.221 817 A C 2.250 179.784 177.584 -0.084 0.000 1.178 817 A CA 1.810 53.748 52.037 -0.165 0.000 0.642 817 A CB -0.723 18.393 19.000 0.194 0.000 0.816 817 A HN 0.491 nan 8.150 nan 0.000 0.453 818 S N -0.907 114.729 115.700 -0.106 0.000 2.421 818 S HA -0.282 4.171 4.470 -0.028 0.000 0.239 818 S C 1.924 176.435 174.600 -0.148 0.000 1.054 818 S CA 2.349 60.492 58.200 -0.095 0.000 1.035 818 S CB -0.241 62.900 63.200 -0.098 0.000 0.840 818 S HN 0.749 nan 8.310 nan 0.000 0.475 819 K N -2.235 118.012 120.400 -0.255 0.000 2.387 819 K HA 0.134 4.438 4.320 -0.028 0.000 0.197 819 K C 1.180 177.489 176.600 -0.486 0.000 1.127 819 K CA 0.194 56.203 56.287 -0.463 0.000 0.950 819 K CB 0.036 32.103 32.500 -0.722 0.000 1.017 819 K HN 0.478 nan 8.250 nan 0.000 0.519 820 W N 1.378 122.625 121.300 -0.088 0.000 2.865 820 W HA 0.277 4.920 4.660 -0.027 0.000 0.300 820 W C 0.018 176.636 176.519 0.165 0.000 1.096 820 W CA -0.674 56.687 57.345 0.028 0.000 1.524 820 W CB 0.629 30.120 29.460 0.052 0.000 0.991 820 W HN -0.038 nan 8.180 nan 0.000 0.571 821 E N 1.321 121.746 120.200 0.375 0.000 2.413 821 E HA 0.123 4.456 4.350 -0.028 0.000 0.263 821 E C -1.206 175.607 176.600 0.356 0.000 1.015 821 E CA 0.231 56.854 56.400 0.371 0.000 0.916 821 E CB 0.236 30.105 29.700 0.282 0.000 0.947 821 E HN -0.064 nan 8.360 nan 0.000 0.440 822 F N 3.082 123.119 119.950 0.145 0.000 2.573 822 F HA 0.541 5.051 4.527 -0.027 0.000 0.316 822 F C -0.705 175.144 175.800 0.083 0.000 1.148 822 F CA -0.958 57.104 58.000 0.103 0.000 0.940 822 F CB 1.301 40.365 39.000 0.108 0.000 1.214 822 F HN 0.538 nan 8.300 nan 0.000 0.448 823 A N 5.252 127.824 122.820 -0.413 0.000 2.545 823 A HA 0.202 4.506 4.320 -0.028 0.000 0.253 823 A C 1.421 178.836 177.584 -0.281 0.000 1.074 823 A CA 0.046 51.904 52.037 -0.298 0.000 0.760 823 A CB 0.177 19.006 19.000 -0.284 0.000 1.005 823 A HN 0.987 nan 8.150 nan 0.000 0.506 824 R N 2.069 122.521 120.500 -0.081 0.000 2.117 824 R HA -0.203 4.120 4.340 -0.028 0.000 0.243 824 R C 1.296 177.573 176.300 -0.038 0.000 1.143 824 R CA 2.591 58.682 56.100 -0.015 0.000 0.968 824 R CB -0.501 29.807 30.300 0.014 0.000 0.863 824 R HN 0.854 nan 8.270 nan 0.000 0.444 825 E N -0.157 120.002 120.200 -0.069 0.000 2.333 825 E HA -0.132 4.201 4.350 -0.028 0.000 0.198 825 E C 1.529 178.097 176.600 -0.054 0.000 1.007 825 E CA 1.152 57.520 56.400 -0.054 0.000 0.845 825 E CB -0.152 29.514 29.700 -0.056 0.000 0.766 825 E HN 0.370 nan 8.360 nan 0.000 0.507 826 R N 0.107 120.535 120.500 -0.120 0.000 2.310 826 R HA 0.203 4.527 4.340 -0.028 0.000 0.202 826 R C -0.035 176.346 176.300 0.134 0.000 0.933 826 R CA 0.078 56.144 56.100 -0.056 0.000 1.054 826 R CB 0.134 30.213 30.300 -0.368 0.000 0.985 826 R HN 0.150 nan 8.270 nan 0.000 0.489 827 L N 1.220 122.513 121.223 0.117 0.000 2.322 827 L HA 0.333 4.656 4.340 -0.028 0.000 0.281 827 L C -0.413 176.506 176.870 0.081 0.000 1.014 827 L CA -0.590 54.343 54.840 0.155 0.000 0.815 827 L CB 1.856 44.012 42.059 0.163 0.000 1.247 827 L HN -0.177 nan 8.230 nan 0.000 0.421 828 K N 4.678 125.119 120.400 0.069 0.000 2.316 828 K HA 0.495 4.799 4.320 -0.028 0.000 0.267 828 K C -0.841 175.771 176.600 0.021 0.000 1.025 828 K CA -0.427 55.881 56.287 0.034 0.000 0.896 828 K CB 1.402 33.916 32.500 0.024 0.000 1.124 828 K HN 0.445 nan 8.250 nan 0.000 0.451 829 L N 2.100 123.332 121.223 0.016 0.000 2.397 829 L HA 0.359 4.683 4.340 -0.028 0.000 0.271 829 L C 0.932 177.797 176.870 -0.008 0.000 1.148 829 L CA -0.027 54.816 54.840 0.004 0.000 0.825 829 L CB 0.855 42.921 42.059 0.011 0.000 1.117 829 L HN 0.818 nan 8.230 nan 0.000 0.456 830 G N 1.768 110.555 108.800 -0.022 0.000 3.195 830 G HA2 0.304 4.247 3.960 -0.028 0.000 0.217 830 G HA3 0.304 4.247 3.960 -0.028 0.000 0.217 830 G C -1.089 173.797 174.900 -0.022 0.000 1.166 830 G CA -0.682 44.402 45.100 -0.027 0.000 0.812 830 G HN 0.615 nan 8.290 nan 0.000 0.617 831 K N -0.196 120.189 120.400 -0.025 0.000 2.440 831 K HA 0.331 4.635 4.320 -0.028 0.000 0.270 831 K C 0.344 176.945 176.600 0.001 0.000 0.980 831 K CA 0.206 56.487 56.287 -0.009 0.000 0.953 831 K CB 0.836 33.332 32.500 -0.006 0.000 0.925 831 K HN 0.382 nan 8.250 nan 0.000 0.497 832 S N 2.310 118.020 115.700 0.016 0.000 2.576 832 S HA 0.140 4.593 4.470 -0.028 0.000 0.276 832 S C 0.587 175.221 174.600 0.057 0.000 1.339 832 S CA -0.679 57.541 58.200 0.033 0.000 1.039 832 S CB 0.244 63.461 63.200 0.029 0.000 0.902 832 S HN 0.674 nan 8.310 nan 0.000 0.516 833 L N 3.054 124.335 121.223 0.096 0.000 2.920 833 L HA 0.462 4.785 4.340 -0.028 0.000 0.257 833 L C 0.839 177.822 176.870 0.187 0.000 1.150 833 L CA 0.058 54.994 54.840 0.159 0.000 0.959 833 L CB 0.740 42.933 42.059 0.224 0.000 1.321 833 L HN 0.879 nan 8.230 nan 0.000 0.555 834 G N 0.799 109.677 108.800 0.130 0.000 2.093 834 G HA2 0.271 4.214 3.960 -0.028 0.000 0.298 834 G HA3 0.271 4.214 3.960 -0.028 0.000 0.298 834 G C -1.420 173.515 174.900 0.058 0.000 1.713 834 G CA -0.778 44.362 45.100 0.066 0.000 0.907 834 G HN -0.100 nan 8.290 nan 0.000 0.702 835 R N 1.024 121.518 120.500 -0.010 0.000 2.437 835 R HA 0.689 5.012 4.340 -0.028 0.000 0.310 835 R C 0.521 176.792 176.300 -0.048 0.000 0.955 835 R CA -0.414 55.679 56.100 -0.012 0.000 0.851 835 R CB 2.372 32.663 30.300 -0.016 0.000 1.161 835 R HN 0.660 nan 8.270 nan 0.000 0.446 836 G N 0.407 109.179 108.800 -0.047 0.000 2.671 836 G HA2 0.429 4.373 3.960 -0.028 0.000 0.275 836 G HA3 0.429 4.373 3.960 -0.028 0.000 0.275 836 G C 0.635 175.434 174.900 -0.168 0.000 1.368 836 G CA 0.009 45.046 45.100 -0.104 0.000 1.044 836 G HN 0.548 nan 8.290 nan 0.000 0.543 837 A N -1.075 121.549 122.820 -0.326 0.000 1.873 837 A HA 0.204 4.508 4.320 -0.028 0.000 0.215 837 A C 1.566 178.835 177.584 -0.525 0.000 1.186 837 A CA 1.419 53.096 52.037 -0.601 0.000 0.616 837 A CB -0.334 18.011 19.000 -1.092 0.000 0.823 837 A HN 0.431 nan 8.150 nan 0.000 0.442 838 F N -1.257 118.677 119.950 -0.026 0.000 2.706 838 F HA 0.443 4.953 4.527 -0.027 0.000 0.313 838 F C 0.993 176.789 175.800 -0.007 0.000 1.096 838 F CA -0.313 57.677 58.000 -0.016 0.000 1.219 838 F CB 0.262 39.252 39.000 -0.016 0.000 1.051 838 F HN 0.253 nan 8.300 nan 0.000 0.568 839 G N 0.729 109.596 108.800 0.111 0.000 2.659 839 G HA2 0.613 4.557 3.960 -0.028 0.000 0.296 839 G HA3 0.613 4.557 3.960 -0.028 0.000 0.296 839 G C -1.428 173.503 174.900 0.051 0.000 1.369 839 G CA -0.833 44.315 45.100 0.080 0.000 0.937 839 G HN 0.016 nan 8.290 nan 0.000 0.485 840 K N -0.650 119.783 120.400 0.054 0.000 2.482 840 K HA 0.789 5.092 4.320 -0.028 0.000 0.257 840 K C -1.702 174.940 176.600 0.070 0.000 0.969 840 K CA -0.896 55.428 56.287 0.061 0.000 0.842 840 K CB 2.503 35.030 32.500 0.045 0.000 1.359 840 K HN 0.295 nan 8.250 nan 0.000 0.441 841 V N 1.732 121.708 119.914 0.104 0.000 2.495 841 V HA 0.432 4.536 4.120 -0.028 0.000 0.298 841 V C -0.272 175.866 176.094 0.072 0.000 1.031 841 V CA -0.719 61.631 62.300 0.083 0.000 0.871 841 V CB 1.404 33.301 31.823 0.123 0.000 0.988 841 V HN 0.678 nan 8.190 nan 0.000 0.432 842 V N 2.233 122.166 119.914 0.031 0.000 3.046 842 V HA 0.662 4.765 4.120 -0.028 0.000 0.316 842 V C -0.446 175.632 176.094 -0.027 0.000 1.104 842 V CA -0.846 61.463 62.300 0.014 0.000 1.006 842 V CB 1.838 33.665 31.823 0.006 0.000 1.058 842 V HN 0.888 nan 8.190 nan 0.000 0.440 843 Q N 1.195 120.955 119.800 -0.066 0.000 2.259 843 Q HA 0.730 5.054 4.340 -0.028 0.000 0.249 843 Q C -0.408 175.510 176.000 -0.137 0.000 0.914 843 Q CA -0.039 55.656 55.803 -0.180 0.000 0.904 843 Q CB 1.556 30.141 28.738 -0.256 0.000 1.213 843 Q HN 1.320 nan 8.270 nan 0.000 0.428 844 A N 2.043 124.768 122.820 -0.158 0.000 2.593 844 A HA 0.653 4.956 4.320 -0.028 0.000 0.290 844 A C -1.333 176.202 177.584 -0.081 0.000 1.126 844 A CA -0.448 51.541 52.037 -0.081 0.000 0.695 844 A CB 1.887 20.870 19.000 -0.028 0.000 1.290 844 A HN 0.724 nan 8.150 nan 0.000 0.414 845 S N 0.188 115.878 115.700 -0.017 0.000 2.478 845 S HA 0.768 5.222 4.470 -0.028 0.000 0.312 845 S C -0.373 174.283 174.600 0.093 0.000 1.094 845 S CA 0.115 58.326 58.200 0.017 0.000 1.081 845 S CB 1.306 64.519 63.200 0.023 0.000 1.007 845 S HN 2.123 nan 8.310 nan 0.000 0.475 846 A N 3.559 126.448 122.820 0.115 0.000 2.318 846 A HA 0.752 5.055 4.320 -0.028 0.000 0.324 846 A C -1.117 176.635 177.584 0.280 0.000 1.170 846 A CA -0.669 51.503 52.037 0.225 0.000 0.810 846 A CB 0.569 19.623 19.000 0.091 0.000 1.198 846 A HN 0.962 nan 8.150 nan 0.000 0.484 847 F N 2.650 122.736 119.950 0.228 0.000 2.361 847 F HA 0.538 5.048 4.527 -0.028 0.000 0.364 847 F C 1.074 177.025 175.800 0.251 0.000 1.117 847 F CA 0.749 58.850 58.000 0.168 0.000 1.071 847 F CB 1.247 40.298 39.000 0.085 0.000 1.188 847 F HN 1.120 nan 8.300 nan 0.000 0.464 848 G N 4.954 113.566 108.800 -0.313 0.000 2.163 848 G HA2 -0.250 3.694 3.960 -0.028 0.000 0.213 848 G HA3 -0.250 3.694 3.960 -0.028 0.000 0.213 848 G C -0.025 174.961 174.900 0.145 0.000 0.991 848 G CA -0.352 44.673 45.100 -0.125 0.000 0.653 848 G HN 0.599 nan 8.290 nan 0.000 0.518 849 I N 1.330 121.933 120.570 0.054 0.000 2.845 849 I HA 0.171 4.325 4.170 -0.028 0.000 0.296 849 I C 1.609 177.669 176.117 -0.093 0.000 1.216 849 I CA 1.112 62.291 61.300 -0.203 0.000 1.438 849 I CB 0.179 37.980 38.000 -0.331 0.000 1.342 849 I HN 0.403 nan 8.210 nan 0.000 0.577 850 K N 4.799 125.157 120.400 -0.069 0.000 3.160 850 K HA -0.246 4.058 4.320 -0.028 0.000 0.280 850 K C 0.261 176.835 176.600 -0.043 0.000 1.154 850 K CA 0.618 56.872 56.287 -0.055 0.000 0.822 850 K CB -0.797 31.666 32.500 -0.062 0.000 1.239 850 K HN 0.696 nan 8.250 nan 0.000 0.489 851 K N -1.715 118.682 120.400 -0.005 0.000 3.423 851 K HA -0.132 4.172 4.320 -0.028 0.000 0.306 851 K C -0.295 176.280 176.600 -0.043 0.000 1.331 851 K CA 1.198 57.478 56.287 -0.013 0.000 0.905 851 K CB -1.834 30.648 32.500 -0.031 0.000 1.332 851 K HN 0.359 nan 8.250 nan 0.000 0.473 852 S N 1.626 117.282 115.700 -0.073 0.000 2.433 852 S HA 0.444 4.898 4.470 -0.028 0.000 0.310 852 S C -2.305 172.165 174.600 -0.217 0.000 1.097 852 S CA -1.373 56.760 58.200 -0.111 0.000 1.103 852 S CB 1.188 64.327 63.200 -0.101 0.000 0.992 852 S HN -0.060 nan 8.310 nan 0.000 0.469 853 P HA 0.198 nan 4.420 nan 0.000 0.220 853 P C -0.215 176.757 177.300 -0.547 0.000 1.778 853 P CA -0.171 62.703 63.100 -0.376 0.000 0.912 853 P CB -0.645 31.022 31.700 -0.054 0.000 1.861 854 T N -2.801 111.388 114.554 -0.608 0.000 2.883 854 T HA 0.501 4.835 4.350 -0.028 0.000 0.284 854 T C -0.692 173.760 174.700 -0.414 0.000 1.041 854 T CA -0.809 61.085 62.100 -0.344 0.000 1.007 854 T CB 1.345 70.127 68.868 -0.145 0.000 1.220 854 T HN 0.115 nan 8.240 nan 0.000 0.552 855 C N 0.755 120.023 119.300 -0.053 0.000 2.417 855 C HA 0.877 5.321 4.460 -0.028 0.000 0.324 855 C C -0.276 174.739 174.990 0.042 0.000 1.240 855 C CA -0.447 58.627 59.018 0.094 0.000 1.632 855 C CB 0.324 28.218 27.740 0.256 0.000 2.241 855 C HN 1.019 nan 8.230 nan 0.000 0.499 856 R N 2.963 123.486 120.500 0.038 0.000 2.740 856 R HA 0.539 4.862 4.340 -0.028 0.000 0.273 856 R C -1.181 175.120 176.300 0.001 0.000 0.998 856 R CA -0.308 55.797 56.100 0.008 0.000 0.900 856 R CB 2.232 32.515 30.300 -0.027 0.000 1.223 856 R HN 0.747 nan 8.270 nan 0.000 0.466 857 T N 2.901 117.449 114.554 -0.009 0.000 2.767 857 T HA 0.434 4.767 4.350 -0.028 0.000 0.288 857 T C -0.241 174.423 174.700 -0.060 0.000 0.963 857 T CA -0.528 61.529 62.100 -0.072 0.000 1.019 857 T CB 1.071 69.876 68.868 -0.106 0.000 0.923 857 T HN 0.406 nan 8.240 nan 0.000 0.468 858 V N 0.102 119.946 119.914 -0.117 0.000 3.158 858 V HA 1.049 5.152 4.120 -0.028 0.000 0.311 858 V C -0.676 175.354 176.094 -0.107 0.000 1.181 858 V CA -1.582 60.681 62.300 -0.062 0.000 1.054 858 V CB 1.628 33.407 31.823 -0.073 0.000 1.085 858 V HN 0.968 nan 8.190 nan 0.000 0.446 859 A N 0.869 123.671 122.820 -0.030 0.000 2.350 859 A HA 0.898 5.202 4.320 -0.028 0.000 0.324 859 A C -0.836 176.718 177.584 -0.049 0.000 1.118 859 A CA -0.695 51.325 52.037 -0.029 0.000 0.783 859 A CB 1.693 20.719 19.000 0.043 0.000 1.236 859 A HN 1.458 nan 8.150 nan 0.000 0.457 860 V N 2.453 122.342 119.914 -0.041 0.000 2.483 860 V HA 0.446 4.549 4.120 -0.028 0.000 0.297 860 V C -0.093 175.985 176.094 -0.027 0.000 1.027 860 V CA -0.637 61.644 62.300 -0.033 0.000 0.855 860 V CB 1.452 33.269 31.823 -0.011 0.000 0.995 860 V HN 0.990 nan 8.190 nan 0.000 0.424 861 K N 6.599 126.974 120.400 -0.042 0.000 2.164 861 K HA 0.938 5.241 4.320 -0.028 0.000 0.258 861 K C -0.664 175.920 176.600 -0.027 0.000 0.951 861 K CA -0.587 55.680 56.287 -0.033 0.000 0.844 861 K CB 1.650 34.114 32.500 -0.059 0.000 1.099 861 K HN 0.841 nan 8.250 nan 0.000 0.435 862 M N 2.367 121.964 119.600 -0.006 0.000 2.694 862 M HA 0.311 4.774 4.480 -0.028 0.000 0.276 862 M C -1.705 174.609 176.300 0.024 0.000 1.167 862 M CA -1.059 54.242 55.300 0.001 0.000 0.849 862 M CB 1.096 33.703 32.600 0.013 0.000 1.705 862 M HN 0.399 nan 8.290 nan 0.000 0.504 863 L N 2.184 123.428 121.223 0.036 0.000 2.461 863 L HA 0.398 4.721 4.340 -0.028 0.000 0.272 863 L C 0.338 177.252 176.870 0.074 0.000 1.197 863 L CA -0.173 54.707 54.840 0.067 0.000 0.836 863 L CB 0.357 42.464 42.059 0.080 0.000 1.105 863 L HN 0.682 nan 8.230 nan 0.000 0.477 864 K N 1.552 122.013 120.400 0.101 0.000 2.090 864 K HA 0.204 4.507 4.320 -0.028 0.000 0.249 864 K C -0.163 176.497 176.600 0.099 0.000 0.995 864 K CA -0.677 55.665 56.287 0.092 0.000 0.914 864 K CB 1.234 33.795 32.500 0.102 0.000 1.057 864 K HN 0.628 nan 8.250 nan 0.000 0.462 865 E N -0.389 119.856 120.200 0.075 0.000 2.415 865 E HA 0.120 4.453 4.350 -0.028 0.000 0.262 865 E C 0.551 177.212 176.600 0.102 0.000 1.038 865 E CA 0.349 56.788 56.400 0.065 0.000 0.921 865 E CB 0.435 30.160 29.700 0.043 0.000 0.950 865 E HN 0.728 nan 8.360 nan 0.000 0.438 866 G N 1.853 110.700 108.800 0.079 0.000 2.279 866 G HA2 -0.293 3.651 3.960 -0.028 0.000 0.223 866 G HA3 -0.293 3.651 3.960 -0.028 0.000 0.223 866 G C 0.395 175.298 174.900 0.005 0.000 1.015 866 G CA -0.050 45.117 45.100 0.111 0.000 0.621 866 G HN 1.078 nan 8.290 nan 0.000 0.506 867 A N 0.980 123.804 122.820 0.008 0.000 2.462 867 A HA 0.675 4.978 4.320 -0.028 0.000 0.243 867 A C 0.961 178.410 177.584 -0.225 0.000 1.076 867 A CA 1.527 53.442 52.037 -0.203 0.000 0.773 867 A CB 0.201 19.203 19.000 0.003 0.000 1.010 867 A HN 1.777 nan 8.150 nan 0.000 0.493 868 T N -1.438 112.916 114.554 -0.333 0.000 2.889 868 T HA 0.613 4.947 4.350 -0.028 0.000 0.278 868 T C 1.266 175.901 174.700 -0.108 0.000 0.995 868 T CA -0.021 61.954 62.100 -0.208 0.000 0.966 868 T CB 1.100 69.822 68.868 -0.244 0.000 1.237 868 T HN 1.189 nan 8.240 nan 0.000 0.591 869 A N 0.368 123.139 122.820 -0.081 0.000 2.019 869 A HA 0.044 4.347 4.320 -0.028 0.000 0.219 869 A C 2.545 180.143 177.584 0.024 0.000 1.164 869 A CA 1.810 53.831 52.037 -0.027 0.000 0.644 869 A CB -1.521 17.441 19.000 -0.063 0.000 0.805 869 A HN 0.747 nan 8.150 nan 0.000 0.449 870 S N -0.258 115.421 115.700 -0.034 0.000 2.359 870 S HA -0.197 4.256 4.470 -0.028 0.000 0.223 870 S C 1.939 176.531 174.600 -0.014 0.000 1.039 870 S CA 1.961 60.143 58.200 -0.030 0.000 1.042 870 S CB -0.270 62.888 63.200 -0.070 0.000 0.915 870 S HN 0.700 nan 8.310 nan 0.000 0.439 871 E N -0.251 119.925 120.200 -0.040 0.000 2.152 871 E HA -0.056 4.277 4.350 -0.028 0.000 0.192 871 E C 1.641 178.251 176.600 0.016 0.000 0.983 871 E CA 0.719 57.114 56.400 -0.009 0.000 0.818 871 E CB -0.348 29.340 29.700 -0.019 0.000 0.758 871 E HN 0.667 nan 8.360 nan 0.000 0.467 872 Y N 1.606 121.868 120.300 -0.063 0.000 2.128 872 Y HA -0.306 4.227 4.550 -0.027 0.000 0.284 872 Y C 2.250 178.120 175.900 -0.050 0.000 1.154 872 Y CA 2.149 60.218 58.100 -0.053 0.000 1.149 872 Y CB -0.010 38.416 38.460 -0.056 0.000 0.976 872 Y HN -0.078 nan 8.280 nan 0.000 0.505 873 K N 0.408 120.878 120.400 0.117 0.000 2.097 873 K HA -0.148 4.155 4.320 -0.028 0.000 0.206 873 K C 2.121 178.690 176.600 -0.053 0.000 1.049 873 K CA 1.414 57.723 56.287 0.037 0.000 0.933 873 K CB -0.550 31.984 32.500 0.058 0.000 0.717 873 K HN 0.348 nan 8.250 nan 0.000 0.442 874 A N 0.692 123.483 122.820 -0.048 0.000 1.902 874 A HA -0.113 4.191 4.320 -0.028 0.000 0.217 874 A C 2.086 179.610 177.584 -0.101 0.000 1.181 874 A CA 1.578 53.581 52.037 -0.058 0.000 0.623 874 A CB -0.654 18.328 19.000 -0.031 0.000 0.818 874 A HN 0.394 nan 8.150 nan 0.000 0.443 875 L N -1.618 119.515 121.223 -0.150 0.000 2.179 875 L HA 0.027 4.351 4.340 -0.028 0.000 0.208 875 L C 2.311 179.036 176.870 -0.242 0.000 1.096 875 L CA 2.201 56.929 54.840 -0.186 0.000 0.779 875 L CB -0.487 41.446 42.059 -0.211 0.000 0.922 875 L HN 0.398 nan 8.230 nan 0.000 0.443 876 M N -0.924 118.481 119.600 -0.325 0.000 2.159 876 M HA -0.156 4.308 4.480 -0.028 0.000 0.263 876 M C 2.026 178.232 176.300 -0.156 0.000 1.063 876 M CA 2.104 57.229 55.300 -0.292 0.000 1.110 876 M CB -0.774 31.642 32.600 -0.307 0.000 1.374 876 M HN 0.236 nan 8.290 nan 0.000 0.411 877 T N -0.169 114.318 114.554 -0.112 0.000 2.821 877 T HA -0.164 4.169 4.350 -0.028 0.000 0.267 877 T C 1.677 176.333 174.700 -0.073 0.000 1.046 877 T CA 1.646 63.705 62.100 -0.068 0.000 1.139 877 T CB -0.267 68.569 68.868 -0.053 0.000 0.871 877 T HN 0.591 nan 8.240 nan 0.000 0.454 878 E N 0.535 120.678 120.200 -0.096 0.000 2.077 878 E HA -0.143 4.190 4.350 -0.028 0.000 0.193 878 E C 2.170 178.711 176.600 -0.099 0.000 0.989 878 E CA 0.852 57.196 56.400 -0.093 0.000 0.800 878 E CB -0.179 29.460 29.700 -0.102 0.000 0.746 878 E HN 0.305 nan 8.360 nan 0.000 0.452 879 L N 1.460 122.606 121.223 -0.130 0.000 2.017 879 L HA -0.166 4.158 4.340 -0.028 0.000 0.208 879 L C 2.072 178.876 176.870 -0.110 0.000 1.073 879 L CA 1.986 56.736 54.840 -0.151 0.000 0.745 879 L CB -0.472 41.469 42.059 -0.196 0.000 0.894 879 L HN -0.034 nan 8.230 nan 0.000 0.432 880 K N -0.362 120.010 120.400 -0.046 0.000 2.044 880 K HA -0.191 4.113 4.320 -0.028 0.000 0.210 880 K C 2.128 178.765 176.600 0.062 0.000 1.049 880 K CA 2.262 58.581 56.287 0.054 0.000 0.927 880 K CB -0.381 32.171 32.500 0.086 0.000 0.713 880 K HN 0.369 nan 8.250 nan 0.000 0.443 881 I N 0.907 121.488 120.570 0.018 0.000 2.127 881 I HA -0.332 3.822 4.170 -0.028 0.000 0.241 881 I C 2.044 178.162 176.117 0.002 0.000 1.075 881 I CA 1.361 62.672 61.300 0.017 0.000 1.334 881 I CB -0.188 37.803 38.000 -0.015 0.000 1.040 881 I HN 0.183 nan 8.210 nan 0.000 0.405 882 L N 0.184 121.391 121.223 -0.028 0.000 2.265 882 L HA -0.193 4.130 4.340 -0.028 0.000 0.215 882 L C 2.638 179.446 176.870 -0.104 0.000 1.117 882 L CA 1.672 56.525 54.840 0.022 0.000 0.782 882 L CB -0.874 41.165 42.059 -0.033 0.000 0.914 882 L HN 0.500 nan 8.230 nan 0.000 0.441 883 T N -4.668 109.746 114.554 -0.232 0.000 2.852 883 T HA -0.116 4.218 4.350 -0.028 0.000 0.256 883 T C 1.252 175.831 174.700 -0.202 0.000 1.038 883 T CA 0.480 62.355 62.100 -0.375 0.000 1.141 883 T CB -0.318 68.298 68.868 -0.420 0.000 0.869 883 T HN 0.258 nan 8.240 nan 0.000 0.439 884 H N 0.787 119.846 119.070 -0.017 0.000 2.768 884 H HA 0.489 5.028 4.556 -0.028 0.000 0.228 884 H C 0.735 176.018 175.328 -0.075 0.000 1.812 884 H CA -0.154 55.888 56.048 -0.010 0.000 1.273 884 H CB 0.108 29.867 29.762 -0.005 0.000 1.631 884 H HN 0.389 nan 8.280 nan 0.000 0.526 885 I N -1.424 119.100 120.570 -0.077 0.000 3.650 885 I HA 0.260 4.414 4.170 -0.028 0.000 0.261 885 I C 1.161 177.247 176.117 -0.051 0.000 1.154 885 I CA 0.463 61.674 61.300 -0.147 0.000 1.418 885 I CB 1.183 39.051 38.000 -0.220 0.000 1.539 885 I HN 0.526 nan 8.210 nan 0.000 0.449 886 G N -0.738 107.976 108.800 -0.143 0.000 2.552 886 G HA2 0.250 4.194 3.960 -0.028 0.000 0.137 886 G HA3 0.250 4.194 3.960 -0.028 0.000 0.137 886 G C -1.300 173.605 174.900 0.007 0.000 1.135 886 G CA -0.491 44.683 45.100 0.123 0.000 1.047 886 G HN 0.110 nan 8.290 nan 0.000 0.501 887 H N -0.775 118.390 119.070 0.157 0.000 3.043 887 H HA 0.623 5.162 4.556 -0.028 0.000 0.302 887 H C -1.133 174.103 175.328 -0.153 0.000 1.506 887 H CA -0.352 55.738 56.048 0.071 0.000 1.282 887 H CB 2.012 31.811 29.762 0.061 0.000 1.914 887 H HN 0.553 nan 8.280 nan 0.000 0.625 888 H N 0.712 119.666 119.070 -0.193 0.000 2.768 888 H HA 0.079 4.618 4.556 -0.028 0.000 0.371 888 H C 0.300 175.487 175.328 -0.234 0.000 1.151 888 H CA -0.500 55.252 56.048 -0.494 0.000 1.165 888 H CB 2.411 31.497 29.762 -1.126 0.000 1.722 888 H HN 0.444 nan 8.280 nan 0.000 0.543 889 L N 3.974 124.859 121.223 -0.562 0.000 2.079 889 L HA -0.126 4.197 4.340 -0.028 0.000 0.210 889 L C 0.355 177.201 176.870 -0.040 0.000 1.081 889 L CA 2.029 56.722 54.840 -0.245 0.000 0.752 889 L CB -0.343 41.554 42.059 -0.269 0.000 0.896 889 L HN 0.610 nan 8.230 nan 0.000 0.433 890 N N -1.587 117.222 118.700 0.181 0.000 2.279 890 N HA 0.214 4.938 4.740 -0.028 0.000 0.226 890 N C -1.112 174.463 175.510 0.108 0.000 1.126 890 N CA -0.261 52.883 53.050 0.156 0.000 0.846 890 N CB 0.845 39.429 38.487 0.162 0.000 1.050 890 N HN 0.070 nan 8.380 nan 0.000 0.502 891 V N 0.688 120.661 119.914 0.098 0.000 2.823 891 V HA 0.267 4.370 4.120 -0.028 0.000 0.312 891 V C 0.290 176.351 176.094 -0.055 0.000 1.072 891 V CA -1.040 61.290 62.300 0.050 0.000 0.937 891 V CB 2.458 34.376 31.823 0.158 0.000 1.013 891 V HN -0.200 nan 8.190 nan 0.000 0.430 892 V N 3.966 123.820 119.914 -0.100 0.000 2.475 892 V HA 0.027 4.131 4.120 -0.028 0.000 0.292 892 V C 0.375 176.236 176.094 -0.388 0.000 1.003 892 V CA 0.156 62.346 62.300 -0.184 0.000 1.120 892 V CB 0.140 31.866 31.823 -0.161 0.000 0.937 892 V HN 0.875 nan 8.190 nan 0.000 0.476 893 N N 4.319 122.795 118.700 -0.374 0.000 2.458 893 N HA 0.305 5.028 4.740 -0.028 0.000 0.270 893 N C -0.384 174.906 175.510 -0.367 0.000 1.102 893 N CA -0.534 52.193 53.050 -0.539 0.000 0.967 893 N CB 1.094 39.475 38.487 -0.176 0.000 1.078 893 N HN 0.570 nan 8.380 nan 0.000 0.471 894 L N 2.793 123.786 121.223 -0.384 0.000 2.499 894 L HA 0.044 4.368 4.340 -0.028 0.000 0.273 894 L C 0.583 177.456 176.870 0.005 0.000 1.195 894 L CA 0.754 55.476 54.840 -0.196 0.000 0.882 894 L CB 0.195 42.038 42.059 -0.360 0.000 1.133 894 L HN 0.648 nan 8.230 nan 0.000 0.483 895 L N 4.183 125.406 121.223 -0.000 0.000 2.500 895 L HA 0.509 4.833 4.340 -0.028 0.000 0.219 895 L C 0.960 177.928 176.870 0.163 0.000 1.057 895 L CA 0.391 55.283 54.840 0.086 0.000 0.854 895 L CB 0.031 42.052 42.059 -0.064 0.000 1.078 895 L HN 0.840 nan 8.230 nan 0.000 0.480 896 G N -0.511 108.349 108.800 0.099 0.000 2.325 896 G HA2 0.627 4.570 3.960 -0.028 0.000 0.295 896 G HA3 0.627 4.570 3.960 -0.028 0.000 0.295 896 G C -2.200 172.780 174.900 0.133 0.000 1.274 896 G CA 0.107 45.343 45.100 0.227 0.000 0.857 896 G HN 0.095 nan 8.290 nan 0.000 0.499 897 A N -1.707 121.257 122.820 0.241 0.000 2.589 897 A HA 0.655 4.958 4.320 -0.028 0.000 0.296 897 A C -0.915 176.792 177.584 0.206 0.000 1.062 897 A CA -0.238 51.894 52.037 0.158 0.000 0.686 897 A CB 0.976 20.039 19.000 0.105 0.000 1.282 897 A HN 1.708 nan 8.150 nan 0.000 0.404 898 C N 1.820 121.194 119.300 0.122 0.000 2.281 898 C HA 0.725 5.169 4.460 -0.028 0.000 0.325 898 C C 1.409 176.421 174.990 0.037 0.000 1.282 898 C CA 0.321 59.404 59.018 0.108 0.000 1.640 898 C CB 0.097 27.899 27.740 0.104 0.000 2.288 898 C HN 1.038 nan 8.230 nan 0.000 0.507 899 T N -1.693 112.886 114.554 0.042 0.000 3.130 899 T HA 0.121 4.454 4.350 -0.028 0.000 0.288 899 T C 0.275 175.004 174.700 0.049 0.000 0.936 899 T CA -0.284 61.814 62.100 -0.003 0.000 0.897 899 T CB -0.091 68.680 68.868 -0.161 0.000 1.178 899 T HN 0.504 nan 8.240 nan 0.000 0.543 900 K N 3.072 123.511 120.400 0.065 0.000 2.510 900 K HA -0.045 4.259 4.320 -0.028 0.000 0.272 900 K C 0.382 177.013 176.600 0.050 0.000 1.025 900 K CA 0.614 56.935 56.287 0.057 0.000 1.134 900 K CB 0.202 32.730 32.500 0.046 0.000 0.827 900 K HN 0.638 nan 8.250 nan 0.000 0.485 901 Q N 0.162 119.987 119.800 0.042 0.000 2.330 901 Q HA 0.084 4.408 4.340 -0.028 0.000 0.279 901 Q C 1.238 177.244 176.000 0.011 0.000 1.024 901 Q CA 1.197 57.014 55.803 0.023 0.000 0.900 901 Q CB 0.483 29.229 28.738 0.014 0.000 1.221 901 Q HN 0.874 nan 8.270 nan 0.000 0.396 902 G N 1.872 110.669 108.800 -0.006 0.000 2.363 902 G HA2 -0.263 3.681 3.960 -0.028 0.000 0.238 902 G HA3 -0.263 3.681 3.960 -0.028 0.000 0.238 902 G C 0.434 175.337 174.900 0.007 0.000 1.062 902 G CA -0.199 44.895 45.100 -0.009 0.000 0.629 902 G HN 0.867 nan 8.290 nan 0.000 0.514 903 G N 1.070 109.885 108.800 0.025 0.000 2.504 903 G HA2 0.653 4.597 3.960 -0.028 0.000 0.288 903 G HA3 0.653 4.597 3.960 -0.028 0.000 0.288 903 G C -1.818 173.117 174.900 0.058 0.000 1.182 903 G CA -0.347 44.775 45.100 0.036 0.000 0.894 903 G HN 0.348 nan 8.290 nan 0.000 0.521 904 P HA 0.162 nan 4.420 nan 0.000 0.271 904 P C -0.340 177.006 177.300 0.076 0.000 1.216 904 P CA -0.594 62.550 63.100 0.073 0.000 0.771 904 P CB 1.311 33.042 31.700 0.052 0.000 0.864 905 L N 4.216 125.497 121.223 0.097 0.000 2.453 905 L HA 0.264 4.588 4.340 -0.028 0.000 0.272 905 L C -0.119 176.736 176.870 -0.024 0.000 1.182 905 L CA 0.917 55.758 54.840 0.003 0.000 0.858 905 L CB -0.332 41.644 42.059 -0.138 0.000 1.120 905 L HN 0.352 nan 8.230 nan 0.000 0.474 906 M N 5.278 124.858 119.600 -0.033 0.000 2.277 906 M HA 0.365 4.829 4.480 -0.028 0.000 0.282 906 M C -1.379 174.899 176.300 -0.038 0.000 1.074 906 M CA -0.629 54.659 55.300 -0.020 0.000 0.954 906 M CB 2.159 34.775 32.600 0.026 0.000 1.672 906 M HN 0.182 nan 8.290 nan 0.000 0.471 907 V N 4.700 124.577 119.914 -0.062 0.000 2.347 907 V HA 0.532 4.636 4.120 -0.028 0.000 0.280 907 V C -0.280 175.770 176.094 -0.075 0.000 1.021 907 V CA -0.460 61.789 62.300 -0.085 0.000 0.847 907 V CB 1.289 33.041 31.823 -0.118 0.000 0.990 907 V HN 0.691 nan 8.190 nan 0.000 0.444 908 I N 6.347 126.874 120.570 -0.072 0.000 2.354 908 I HA 0.703 4.857 4.170 -0.028 0.000 0.292 908 I C -0.063 175.991 176.117 -0.105 0.000 0.989 908 I CA -0.716 60.535 61.300 -0.081 0.000 1.188 908 I CB 1.657 39.602 38.000 -0.092 0.000 1.342 908 I HN 0.529 nan 8.210 nan 0.000 0.457 909 V N 2.062 121.914 119.914 -0.102 0.000 3.156 909 V HA 0.584 4.688 4.120 -0.028 0.000 0.311 909 V C -0.387 175.662 176.094 -0.075 0.000 1.208 909 V CA -0.981 61.250 62.300 -0.113 0.000 1.063 909 V CB 1.807 33.541 31.823 -0.149 0.000 1.098 909 V HN 0.848 nan 8.190 nan 0.000 0.452 910 E N 0.785 120.939 120.200 -0.077 0.000 2.383 910 E HA 0.243 4.576 4.350 -0.028 0.000 0.264 910 E C -1.347 175.267 176.600 0.023 0.000 1.050 910 E CA -0.460 55.923 56.400 -0.028 0.000 0.896 910 E CB 0.864 30.534 29.700 -0.050 0.000 0.982 910 E HN 0.760 nan 8.360 nan 0.000 0.424 911 Y N 2.540 122.787 120.300 -0.089 0.000 2.316 911 Y HA 0.238 4.772 4.550 -0.027 0.000 0.331 911 Y C -0.957 174.892 175.900 -0.084 0.000 1.083 911 Y CA -1.754 56.293 58.100 -0.087 0.000 1.206 911 Y CB 0.848 39.262 38.460 -0.077 0.000 1.195 911 Y HN 0.601 nan 8.280 nan 0.000 0.497 912 C N 8.229 127.163 119.300 -0.611 0.000 2.239 912 C HA 0.269 4.713 4.460 -0.028 0.000 0.323 912 C C 1.634 176.096 174.990 -0.881 0.000 1.205 912 C CA -1.016 57.663 59.018 -0.564 0.000 1.584 912 C CB -0.125 27.452 27.740 -0.272 0.000 2.201 912 C HN 1.034 nan 8.230 nan 0.000 0.475 913 K N 1.352 121.201 120.400 -0.918 0.000 2.209 913 K HA -0.104 4.199 4.320 -0.028 0.000 0.204 913 K C 0.288 176.418 176.600 -0.783 0.000 1.048 913 K CA 1.688 57.359 56.287 -1.026 0.000 0.940 913 K CB 0.056 31.921 32.500 -1.059 0.000 0.729 913 K HN 0.814 nan 8.250 nan 0.000 0.451 914 Y N 0.278 120.450 120.300 -0.214 0.000 2.571 914 Y HA 0.245 4.778 4.550 -0.027 0.000 0.275 914 Y C 0.971 176.825 175.900 -0.076 0.000 1.179 914 Y CA 0.009 58.038 58.100 -0.118 0.000 1.242 914 Y CB 0.267 38.630 38.460 -0.161 0.000 1.126 914 Y HN 0.200 nan 8.280 nan 0.000 0.524 915 G N 1.656 110.451 108.800 -0.007 0.000 2.692 915 G HA2 -0.376 3.567 3.960 -0.028 0.000 0.248 915 G HA3 -0.376 3.567 3.960 -0.028 0.000 0.248 915 G C -0.123 174.803 174.900 0.043 0.000 1.340 915 G CA -0.175 44.952 45.100 0.044 0.000 0.896 915 G HN 0.646 nan 8.290 nan 0.000 0.570 916 N N -1.028 117.716 118.700 0.074 0.000 2.381 916 N HA 0.452 5.176 4.740 -0.028 0.000 0.254 916 N C 1.213 176.753 175.510 0.050 0.000 1.264 916 N CA 0.068 53.154 53.050 0.060 0.000 0.942 916 N CB 0.851 39.391 38.487 0.087 0.000 1.190 916 N HN 0.931 nan 8.380 nan 0.000 0.495 917 L N 0.282 121.516 121.223 0.018 0.000 2.209 917 L HA 0.122 4.446 4.340 -0.028 0.000 0.207 917 L C 2.147 179.065 176.870 0.080 0.000 1.094 917 L CA 1.275 56.114 54.840 -0.002 0.000 0.790 917 L CB -1.154 40.855 42.059 -0.084 0.000 0.932 917 L HN 0.819 nan 8.230 nan 0.000 0.447 918 S N -0.087 115.664 115.700 0.086 0.000 2.353 918 S HA -0.212 4.242 4.470 -0.028 0.000 0.222 918 S C 1.888 176.543 174.600 0.092 0.000 1.035 918 S CA 1.808 60.070 58.200 0.104 0.000 1.025 918 S CB -0.318 62.955 63.200 0.123 0.000 0.902 918 S HN 0.616 nan 8.310 nan 0.000 0.440 919 N N -0.024 118.732 118.700 0.093 0.000 2.120 919 N HA -0.101 4.623 4.740 -0.028 0.000 0.188 919 N C 1.525 177.084 175.510 0.082 0.000 1.024 919 N CA 1.440 54.538 53.050 0.080 0.000 0.852 919 N CB -0.821 37.713 38.487 0.078 0.000 1.003 919 N HN 0.609 nan 8.380 nan 0.000 0.424 920 Y N 1.672 121.964 120.300 -0.014 0.000 2.128 920 Y HA -0.129 4.406 4.550 -0.026 0.000 0.284 920 Y C 2.155 178.028 175.900 -0.044 0.000 1.154 920 Y CA 1.463 59.543 58.100 -0.033 0.000 1.149 920 Y CB -0.422 37.995 38.460 -0.072 0.000 0.976 920 Y HN -0.018 nan 8.280 nan 0.000 0.505 921 L N 0.010 121.201 121.223 -0.054 0.000 2.056 921 L HA -0.207 4.117 4.340 -0.028 0.000 0.207 921 L C 2.511 179.286 176.870 -0.159 0.000 1.078 921 L CA 1.455 56.202 54.840 -0.155 0.000 0.749 921 L CB -0.602 41.436 42.059 -0.034 0.000 0.901 921 L HN 0.064 nan 8.230 nan 0.000 0.433 922 K N 0.093 120.452 120.400 -0.069 0.000 2.228 922 K HA -0.209 4.095 4.320 -0.028 0.000 0.205 922 K C 2.179 178.728 176.600 -0.086 0.000 1.045 922 K CA 1.784 58.043 56.287 -0.047 0.000 0.931 922 K CB -0.213 32.289 32.500 0.004 0.000 0.727 922 K HN 0.399 nan 8.250 nan 0.000 0.458 923 S N 0.265 115.879 115.700 -0.143 0.000 2.607 923 S HA -0.004 4.450 4.470 -0.028 0.000 0.224 923 S C 1.181 175.664 174.600 -0.195 0.000 0.969 923 S CA 0.518 58.628 58.200 -0.150 0.000 0.927 923 S CB 0.133 63.236 63.200 -0.162 0.000 0.772 923 S HN 0.250 nan 8.310 nan 0.000 0.533 924 K N 0.019 120.278 120.400 -0.235 0.000 2.491 924 K HA 0.255 4.558 4.320 -0.028 0.000 0.211 924 K C 0.910 177.411 176.600 -0.166 0.000 1.210 924 K CA -0.499 55.661 56.287 -0.212 0.000 1.003 924 K CB 0.463 32.793 32.500 -0.283 0.000 1.009 924 K HN 0.251 nan 8.250 nan 0.000 0.577 992 E N 1.840 122.038 120.200 -0.003 0.000 2.413 992 E HA 0.602 4.935 4.350 -0.028 0.000 0.277 992 E C -2.647 173.938 176.600 -0.026 0.000 0.958 992 E CA -2.074 54.320 56.400 -0.011 0.000 0.779 992 E CB 2.872 32.571 29.700 -0.003 0.000 1.278 992 E HN 0.502 nan 8.360 nan 0.000 0.456 993 P HA 0.153 nan 4.420 nan 0.000 0.276 993 P C -0.747 176.523 177.300 -0.050 0.000 1.235 993 P CA -0.353 62.716 63.100 -0.051 0.000 0.772 993 P CB 0.493 32.167 31.700 -0.043 0.000 0.871 994 I N 3.411 123.936 120.570 -0.076 0.000 2.519 994 I HA 0.315 4.468 4.170 -0.028 0.000 0.287 994 I C 0.409 176.476 176.117 -0.083 0.000 1.047 994 I CA 0.274 61.535 61.300 -0.065 0.000 1.381 994 I CB 0.869 38.812 38.000 -0.096 0.000 1.417 994 I HN 0.563 nan 8.210 nan 0.000 0.540 995 T N 3.438 117.947 114.554 -0.075 0.000 2.916 995 T HA 0.318 4.652 4.350 -0.028 0.000 0.292 995 T C 0.793 175.447 174.700 -0.076 0.000 1.064 995 T CA -0.715 61.342 62.100 -0.072 0.000 1.011 995 T CB 1.152 69.987 68.868 -0.057 0.000 1.152 995 T HN 0.596 nan 8.240 nan 0.000 0.510 996 M N 0.919 120.498 119.600 -0.035 0.000 2.106 996 M HA -0.057 4.406 4.480 -0.028 0.000 0.259 996 M C 2.182 178.477 176.300 -0.008 0.000 1.068 996 M CA 2.122 57.431 55.300 0.016 0.000 1.100 996 M CB -0.889 31.745 32.600 0.056 0.000 1.351 996 M HN 0.934 nan 8.290 nan 0.000 0.404 997 E N -0.536 119.639 120.200 -0.043 0.000 2.118 997 E HA -0.259 4.075 4.350 -0.028 0.000 0.195 997 E C 1.439 177.946 176.600 -0.155 0.000 0.992 997 E CA 1.718 58.074 56.400 -0.073 0.000 0.804 997 E CB -0.230 29.425 29.700 -0.074 0.000 0.741 997 E HN 0.574 nan 8.360 nan 0.000 0.458 998 D N 0.773 121.046 120.400 -0.211 0.000 2.084 998 D HA -0.170 4.453 4.640 -0.028 0.000 0.194 998 D C 2.240 178.170 176.300 -0.617 0.000 0.990 998 D CA 1.148 54.884 54.000 -0.439 0.000 0.826 998 D CB -0.234 40.383 40.800 -0.304 0.000 0.971 998 D HN 0.305 nan 8.370 nan 0.000 0.453 999 L N 0.665 121.694 121.223 -0.324 0.000 2.079 999 L HA -0.167 4.156 4.340 -0.028 0.000 0.210 999 L C 2.575 179.348 176.870 -0.163 0.000 1.081 999 L CA 0.830 55.480 54.840 -0.317 0.000 0.752 999 L CB -0.392 41.344 42.059 -0.537 0.000 0.896 999 L HN 0.037 nan 8.230 nan 0.000 0.433 1000 I N -1.029 119.547 120.570 0.010 0.000 2.406 1000 I HA -0.220 3.934 4.170 -0.028 0.000 0.249 1000 I C 2.843 179.028 176.117 0.114 0.000 1.122 1000 I CA 0.924 62.338 61.300 0.190 0.000 1.431 1000 I CB -0.174 37.916 38.000 0.150 0.000 1.087 1000 I HN 0.204 nan 8.210 nan 0.000 0.424 1001 S N 0.696 116.359 115.700 -0.062 0.000 2.353 1001 S HA -0.239 4.215 4.470 -0.028 0.000 0.222 1001 S C 2.216 176.894 174.600 0.130 0.000 1.035 1001 S CA 1.681 59.860 58.200 -0.034 0.000 1.025 1001 S CB -0.365 62.707 63.200 -0.213 0.000 0.902 1001 S HN 0.357 nan 8.310 nan 0.000 0.440 1002 Y N 2.297 122.664 120.300 0.111 0.000 2.145 1002 Y HA -0.030 4.503 4.550 -0.029 0.000 0.286 1002 Y C 3.135 179.133 175.900 0.164 0.000 1.145 1002 Y CA 0.922 59.080 58.100 0.095 0.000 1.148 1002 Y CB -1.369 37.102 38.460 0.017 0.000 0.981 1002 Y HN 0.262 nan 8.280 nan 0.000 0.507 1003 S N 0.116 116.024 115.700 0.346 0.000 2.374 1003 S HA -0.254 4.200 4.470 -0.028 0.000 0.227 1003 S C 1.879 176.755 174.600 0.460 0.000 1.037 1003 S CA 1.689 60.126 58.200 0.394 0.000 1.024 1003 S CB -0.947 62.526 63.200 0.454 0.000 0.861 1003 S HN 0.518 nan 8.310 nan 0.000 0.456 1004 F N 2.176 122.270 119.950 0.240 0.000 2.206 1004 F HA -0.049 4.461 4.527 -0.029 0.000 0.298 1004 F C 2.362 178.264 175.800 0.170 0.000 1.090 1004 F CA 1.153 59.267 58.000 0.189 0.000 1.323 1004 F CB -0.387 38.688 39.000 0.125 0.000 1.028 1004 F HN 0.137 nan 8.300 nan 0.000 0.492 1005 Q N -0.238 119.692 119.800 0.216 0.000 2.079 1005 Q HA -0.131 4.193 4.340 -0.028 0.000 0.200 1005 Q C 2.335 178.359 176.000 0.039 0.000 0.974 1005 Q CA 1.739 57.590 55.803 0.080 0.000 0.840 1005 Q CB -0.367 28.487 28.738 0.193 0.000 0.898 1005 Q HN 0.354 nan 8.270 nan 0.000 0.430 1006 V N 0.990 120.990 119.914 0.143 0.000 2.358 1006 V HA -0.237 3.867 4.120 -0.028 0.000 0.246 1006 V C 2.264 178.379 176.094 0.034 0.000 1.047 1006 V CA 1.722 64.106 62.300 0.140 0.000 1.035 1006 V CB -0.875 31.119 31.823 0.285 0.000 0.658 1006 V HN 0.369 nan 8.190 nan 0.000 0.452 1007 A N -0.264 122.589 122.820 0.056 0.000 1.933 1007 A HA -0.245 4.059 4.320 -0.028 0.000 0.218 1007 A C 2.390 179.820 177.584 -0.258 0.000 1.175 1007 A CA 1.942 53.870 52.037 -0.181 0.000 0.628 1007 A CB -0.523 18.422 19.000 -0.092 0.000 0.814 1007 A HN 0.464 nan 8.150 nan 0.000 0.444 1008 R N -0.960 119.363 120.500 -0.294 0.000 2.075 1008 R HA -0.098 4.225 4.340 -0.028 0.000 0.232 1008 R C 2.322 178.467 176.300 -0.259 0.000 1.126 1008 R CA 1.222 57.157 56.100 -0.275 0.000 0.963 1008 R CB -0.516 29.596 30.300 -0.315 0.000 0.858 1008 R HN 0.527 nan 8.270 nan 0.000 0.435 1009 G N 0.084 108.740 108.800 -0.241 0.000 2.408 1009 G HA2 -0.210 3.733 3.960 -0.028 0.000 0.217 1009 G HA3 -0.210 3.733 3.960 -0.028 0.000 0.217 1009 G C 1.312 176.035 174.900 -0.295 0.000 1.150 1009 G CA 0.358 45.274 45.100 -0.307 0.000 0.776 1009 G HN 0.120 nan 8.290 nan 0.000 0.542 1010 M N 0.493 119.832 119.600 -0.434 0.000 2.319 1010 M HA 0.076 4.540 4.480 -0.028 0.000 0.265 1010 M C 2.173 178.084 176.300 -0.649 0.000 1.068 1010 M CA 0.688 55.541 55.300 -0.746 0.000 1.118 1010 M CB -0.719 30.899 32.600 -1.635 0.000 1.395 1010 M HN 0.457 nan 8.290 nan 0.000 0.435 1011 E N -0.069 119.893 120.200 -0.395 0.000 2.106 1011 E HA -0.213 4.120 4.350 -0.028 0.000 0.192 1011 E C 1.946 178.499 176.600 -0.078 0.000 0.984 1011 E CA 0.964 57.292 56.400 -0.120 0.000 0.806 1011 E CB -0.102 29.578 29.700 -0.034 0.000 0.750 1011 E HN 0.335 nan 8.360 nan 0.000 0.458 1012 F N 1.533 121.309 119.950 -0.291 0.000 2.075 1012 F HA -0.188 4.322 4.527 -0.028 0.000 0.297 1012 F C 1.977 177.679 175.800 -0.164 0.000 1.113 1012 F CA 1.496 59.341 58.000 -0.258 0.000 1.218 1012 F CB -0.326 38.350 39.000 -0.540 0.000 0.984 1012 F HN -0.003 nan 8.300 nan 0.000 0.472 1013 L N -0.842 120.282 121.223 -0.165 0.000 1.994 1013 L HA -0.247 4.076 4.340 -0.028 0.000 0.208 1013 L C 2.573 179.350 176.870 -0.155 0.000 1.071 1013 L CA 1.530 56.269 54.840 -0.169 0.000 0.745 1013 L CB -1.189 40.841 42.059 -0.049 0.000 0.892 1013 L HN 0.094 nan 8.230 nan 0.000 0.431 1014 S N 0.279 115.918 115.700 -0.102 0.000 2.368 1014 S HA -0.245 4.208 4.470 -0.028 0.000 0.226 1014 S C 2.051 176.621 174.600 -0.050 0.000 1.044 1014 S CA 1.967 60.162 58.200 -0.008 0.000 1.062 1014 S CB -0.458 62.802 63.200 0.100 0.000 0.931 1014 S HN 0.647 nan 8.310 nan 0.000 0.440 1015 S N 0.532 116.172 115.700 -0.100 0.000 2.537 1015 S HA 0.048 4.502 4.470 -0.028 0.000 0.240 1015 S C 1.356 175.849 174.600 -0.178 0.000 0.981 1015 S CA 0.672 58.803 58.200 -0.115 0.000 0.948 1015 S CB -0.114 63.015 63.200 -0.117 0.000 0.759 1015 S HN 0.257 nan 8.310 nan 0.000 0.531 1016 R N 0.400 120.761 120.500 -0.233 0.000 2.432 1016 R HA 0.345 4.669 4.340 -0.028 0.000 0.260 1016 R C -0.114 176.112 176.300 -0.123 0.000 0.935 1016 R CA -0.088 55.877 56.100 -0.226 0.000 1.080 1016 R CB 0.195 30.281 30.300 -0.356 0.000 1.155 1016 R HN 0.060 nan 8.270 nan 0.000 0.531 1017 K N -1.436 118.916 120.400 -0.080 0.000 3.338 1017 K HA -0.165 4.139 4.320 -0.028 0.000 0.292 1017 K C -0.992 175.596 176.600 -0.021 0.000 1.268 1017 K CA 0.682 56.948 56.287 -0.035 0.000 0.853 1017 K CB -2.800 29.679 32.500 -0.035 0.000 1.342 1017 K HN 0.311 nan 8.250 nan 0.000 0.501 1018 C N 1.436 120.719 119.300 -0.027 0.000 2.281 1018 C HA 0.681 5.125 4.460 -0.028 0.000 0.323 1018 C C 0.520 175.534 174.990 0.040 0.000 1.270 1018 C CA -1.054 57.958 59.018 -0.010 0.000 1.559 1018 C CB -0.268 27.449 27.740 -0.038 0.000 2.239 1018 C HN 0.320 nan 8.230 nan 0.000 0.488 1019 I N 7.000 127.606 120.570 0.059 0.000 2.331 1019 I HA 0.225 4.379 4.170 -0.028 0.000 0.292 1019 I C 1.381 177.569 176.117 0.118 0.000 0.998 1019 I CA -0.383 60.990 61.300 0.123 0.000 1.267 1019 I CB 0.933 39.008 38.000 0.126 0.000 1.386 1019 I HN 0.802 nan 8.210 nan 0.000 0.476 1020 H N 6.837 125.968 119.070 0.101 0.000 2.343 1020 H HA 0.072 4.612 4.556 -0.027 0.000 0.303 1020 H C 1.174 176.553 175.328 0.084 0.000 1.068 1020 H CA 1.507 57.606 56.048 0.084 0.000 1.359 1020 H CB 0.473 30.298 29.762 0.104 0.000 1.402 1020 H HN 0.656 nan 8.280 nan 0.000 0.515 1021 R N -0.655 120.049 120.500 0.340 0.000 3.785 1021 R HA -0.173 4.150 4.340 -0.028 0.000 0.476 1021 R C -0.628 175.859 176.300 0.312 0.000 0.905 1021 R CA 1.257 57.508 56.100 0.252 0.000 1.412 1021 R CB -1.242 29.028 30.300 -0.050 0.000 2.077 1021 R HN 0.377 nan 8.270 nan 0.000 0.504 1022 D N 0.096 120.786 120.400 0.484 0.000 3.256 1022 D HA 0.133 4.757 4.640 -0.028 0.000 0.332 1022 D C -1.218 175.221 176.300 0.231 0.000 1.327 1022 D CA -0.380 53.817 54.000 0.328 0.000 0.735 1022 D CB 0.339 41.294 40.800 0.258 0.000 1.280 1022 D HN 0.083 nan 8.370 nan 0.000 0.572 1023 L N 1.456 122.758 121.223 0.133 0.000 2.331 1023 L HA 0.789 5.112 4.340 -0.028 0.000 0.278 1023 L C -0.501 176.398 176.870 0.049 0.000 1.106 1023 L CA 0.360 55.141 54.840 -0.100 0.000 0.824 1023 L CB 0.778 42.813 42.059 -0.040 0.000 1.142 1023 L HN 0.259 nan 8.230 nan 0.000 0.443 1024 A N 3.655 126.466 122.820 -0.015 0.000 2.489 1024 A HA 0.614 4.917 4.320 -0.028 0.000 0.293 1024 A C 0.235 177.843 177.584 0.039 0.000 1.004 1024 A CA -0.151 51.876 52.037 -0.016 0.000 0.626 1024 A CB -0.211 18.339 19.000 -0.750 0.000 1.345 1024 A HN 1.142 nan 8.150 nan 0.000 0.447 1025 A N 0.298 123.208 122.820 0.151 0.000 2.015 1025 A HA -0.055 4.248 4.320 -0.028 0.000 0.219 1025 A C 1.861 179.487 177.584 0.070 0.000 1.163 1025 A CA 1.837 53.950 52.037 0.127 0.000 0.646 1025 A CB -0.578 18.533 19.000 0.186 0.000 0.806 1025 A HN 1.153 nan 8.150 nan 0.000 0.448 1026 R N -0.886 119.630 120.500 0.026 0.000 2.237 1026 R HA 0.016 4.340 4.340 -0.028 0.000 0.219 1026 R C 0.168 176.521 176.300 0.088 0.000 1.080 1026 R CA 1.394 57.510 56.100 0.027 0.000 0.995 1026 R CB -0.338 29.939 30.300 -0.038 0.000 0.875 1026 R HN 0.284 nan 8.270 nan 0.000 0.462 1027 N N 0.594 119.338 118.700 0.072 0.000 2.238 1027 N HA 0.184 4.908 4.740 -0.028 0.000 0.222 1027 N C -0.837 174.718 175.510 0.075 0.000 1.133 1027 N CA 0.027 53.152 53.050 0.126 0.000 0.854 1027 N CB 0.755 39.316 38.487 0.123 0.000 1.041 1027 N HN 0.129 nan 8.380 nan 0.000 0.510 1028 I N 1.557 122.160 120.570 0.055 0.000 2.389 1028 I HA 0.340 4.494 4.170 -0.028 0.000 0.288 1028 I C -0.298 175.821 176.117 0.003 0.000 0.999 1028 I CA -0.706 60.607 61.300 0.021 0.000 1.129 1028 I CB 1.531 39.538 38.000 0.012 0.000 1.288 1028 I HN -0.244 nan 8.210 nan 0.000 0.444 1029 L N 6.412 127.624 121.223 -0.019 0.000 2.334 1029 L HA 0.534 4.857 4.340 -0.028 0.000 0.273 1029 L C -0.517 176.297 176.870 -0.094 0.000 1.013 1029 L CA -0.686 54.130 54.840 -0.041 0.000 0.816 1029 L CB 1.804 43.838 42.059 -0.042 0.000 1.278 1029 L HN 0.372 nan 8.230 nan 0.000 0.431 1030 L N 1.597 122.751 121.223 -0.115 0.000 2.287 1030 L HA 0.663 4.987 4.340 -0.028 0.000 0.287 1030 L C 0.095 176.953 176.870 -0.020 0.000 1.022 1030 L CA 0.579 55.328 54.840 -0.151 0.000 0.814 1030 L CB 1.447 43.312 42.059 -0.323 0.000 1.217 1030 L HN 0.685 nan 8.230 nan 0.000 0.420 1031 S N 2.834 118.525 115.700 -0.015 0.000 2.667 1031 S HA 0.549 5.003 4.470 -0.028 0.000 0.292 1031 S C -0.063 174.617 174.600 0.134 0.000 1.108 1031 S CA -0.519 57.703 58.200 0.036 0.000 0.992 1031 S CB 0.674 63.858 63.200 -0.027 0.000 1.269 1031 S HN 0.752 nan 8.310 nan 0.000 0.528 1032 E N 0.844 121.117 120.200 0.120 0.000 2.371 1032 E HA 0.295 4.629 4.350 -0.028 0.000 0.257 1032 E C -0.173 176.439 176.600 0.021 0.000 1.134 1032 E CA -0.105 56.365 56.400 0.117 0.000 0.919 1032 E CB 0.231 30.001 29.700 0.117 0.000 1.025 1032 E HN 0.603 nan 8.360 nan 0.000 0.438 1033 N N 2.241 120.939 118.700 -0.004 0.000 2.714 1033 N HA -0.274 4.449 4.740 -0.028 0.000 0.250 1033 N C -0.402 175.102 175.510 -0.011 0.000 1.117 1033 N CA 1.098 54.141 53.050 -0.011 0.000 0.719 1033 N CB -1.225 37.263 38.487 0.002 0.000 1.081 1033 N HN 0.670 nan 8.380 nan 0.000 0.557 1034 N N -1.812 116.865 118.700 -0.038 0.000 2.800 1034 N HA -0.175 4.549 4.740 -0.028 0.000 0.250 1034 N C -0.878 174.684 175.510 0.087 0.000 1.078 1034 N CA 1.074 54.138 53.050 0.023 0.000 0.804 1034 N CB -1.038 37.478 38.487 0.048 0.000 1.135 1034 N HN 0.283 nan 8.380 nan 0.000 0.565 1035 V N 0.935 120.867 119.914 0.031 0.000 2.498 1035 V HA 0.423 4.527 4.120 -0.028 0.000 0.279 1035 V C 0.806 176.907 176.094 0.012 0.000 1.048 1035 V CA -0.390 61.935 62.300 0.043 0.000 0.967 1035 V CB 1.396 33.228 31.823 0.014 0.000 0.988 1035 V HN 0.186 nan 8.190 nan 0.000 0.473 1036 V N 3.001 122.940 119.914 0.041 0.000 2.630 1036 V HA 0.736 4.840 4.120 -0.028 0.000 0.305 1036 V C -0.474 175.623 176.094 0.005 0.000 1.046 1036 V CA -0.919 61.372 62.300 -0.015 0.000 0.934 1036 V CB 1.645 33.447 31.823 -0.035 0.000 1.003 1036 V HN 0.835 nan 8.190 nan 0.000 0.451 1037 K N 4.046 124.434 120.400 -0.020 0.000 2.507 1037 K HA 0.599 4.903 4.320 -0.028 0.000 0.251 1037 K C -1.113 175.482 176.600 -0.008 0.000 0.943 1037 K CA -0.644 55.635 56.287 -0.013 0.000 0.794 1037 K CB 2.466 34.941 32.500 -0.042 0.000 1.188 1037 K HN 0.726 nan 8.250 nan 0.000 0.428 1038 I N 3.675 124.252 120.570 0.012 0.000 2.598 1038 I HA 0.000 4.154 4.170 -0.028 0.000 0.284 1038 I C 0.694 176.839 176.117 0.047 0.000 1.140 1038 I CA -0.099 61.219 61.300 0.031 0.000 1.420 1038 I CB -0.002 38.022 38.000 0.040 0.000 1.387 1038 I HN 0.704 nan 8.210 nan 0.000 0.553 1039 C N 3.743 123.087 119.300 0.072 0.000 3.161 1039 C HA 0.785 5.228 4.460 -0.028 0.000 0.330 1039 C C -0.936 174.153 174.990 0.165 0.000 1.396 1039 C CA -0.626 58.413 59.018 0.034 0.000 1.536 1039 C CB 2.022 29.705 27.740 -0.095 0.000 1.978 1039 C HN 0.779 nan 8.230 nan 0.000 0.454 1040 D N -0.690 119.733 120.400 0.039 0.000 2.613 1040 D HA 0.385 5.009 4.640 -0.028 0.000 0.230 1040 D C -0.193 176.112 176.300 0.009 0.000 1.365 1040 D CA -0.560 53.491 54.000 0.085 0.000 0.976 1040 D CB 0.845 41.614 40.800 -0.052 0.000 1.415 1040 D HN 0.493 nan 8.370 nan 0.000 0.589 1041 F N 2.447 122.406 119.950 0.015 0.000 2.234 1041 F HA 0.117 4.628 4.527 -0.027 0.000 0.299 1041 F C 2.247 178.031 175.800 -0.026 0.000 1.087 1041 F CA 1.606 59.603 58.000 -0.006 0.000 1.340 1041 F CB -0.083 38.913 39.000 -0.006 0.000 1.031 1041 F HN 0.670 nan 8.300 nan 0.000 0.500 1042 G N 0.787 109.678 108.800 0.153 0.000 2.574 1042 G HA2 -0.379 3.565 3.960 -0.028 0.000 0.301 1042 G HA3 -0.379 3.565 3.960 -0.028 0.000 0.301 1042 G C 0.981 175.904 174.900 0.038 0.000 1.166 1042 G CA 0.351 45.482 45.100 0.051 0.000 0.971 1042 G HN 0.234 nan 8.290 nan 0.000 0.542 1043 L N 1.497 122.739 121.223 0.031 0.000 2.450 1043 L HA 0.164 4.487 4.340 -0.028 0.000 0.224 1043 L C 2.959 179.850 176.870 0.034 0.000 1.149 1043 L CA 1.531 56.393 54.840 0.037 0.000 0.816 1043 L CB -0.394 41.699 42.059 0.056 0.000 0.932 1043 L HN 0.728 nan 8.230 nan 0.000 0.449 1044 A N -0.670 122.196 122.820 0.077 0.000 2.390 1044 A HA 0.120 4.423 4.320 -0.028 0.000 0.232 1044 A C 0.901 178.529 177.584 0.074 0.000 1.233 1044 A CA -0.342 51.759 52.037 0.107 0.000 0.907 1044 A CB -0.036 19.080 19.000 0.194 0.000 0.967 1044 A HN 0.169 nan 8.150 nan 0.000 0.512 1045 R N 1.612 122.121 120.500 0.014 0.000 2.298 1045 R HA 0.218 4.542 4.340 -0.028 0.000 0.310 1045 R C -0.853 175.334 176.300 -0.187 0.000 1.068 1045 R CA -0.296 55.722 56.100 -0.136 0.000 0.957 1045 R CB 0.182 30.409 30.300 -0.122 0.000 1.003 1045 R HN 0.228 nan 8.270 nan 0.000 0.454 1046 D N 4.539 124.824 120.400 -0.192 0.000 2.277 1046 D HA 0.101 4.725 4.640 -0.028 0.000 0.249 1046 D C 0.193 176.378 176.300 -0.191 0.000 1.134 1046 D CA 0.015 53.922 54.000 -0.155 0.000 0.863 1046 D CB 0.845 41.587 40.800 -0.097 0.000 1.143 1046 D HN 0.687 nan 8.370 nan 0.000 0.458 1047 I N 3.977 124.437 120.570 -0.184 0.000 4.779 1047 I HA -0.078 4.076 4.170 -0.028 0.000 0.339 1047 I C 0.711 176.790 176.117 -0.064 0.000 1.293 1047 I CA -0.281 60.835 61.300 -0.306 0.000 1.324 1047 I CB 0.284 37.991 38.000 -0.488 0.000 1.424 1047 I HN 0.382 nan 8.210 nan 0.000 0.489 1048 Y N 2.511 122.725 120.300 -0.144 0.000 2.263 1048 Y HA -0.072 4.463 4.550 -0.027 0.000 0.292 1048 Y C 2.090 177.959 175.900 -0.053 0.000 1.130 1048 Y CA 1.652 59.698 58.100 -0.089 0.000 1.179 1048 Y CB 0.079 38.478 38.460 -0.101 0.000 0.998 1048 Y HN -0.028 nan 8.280 nan 0.000 0.532 1049 K N -0.438 119.900 120.400 -0.104 0.000 2.121 1049 K HA -0.023 4.280 4.320 -0.028 0.000 0.203 1049 K C 0.497 177.055 176.600 -0.071 0.000 1.041 1049 K CA 0.206 56.389 56.287 -0.173 0.000 0.969 1049 K CB -0.611 31.814 32.500 -0.126 0.000 0.799 1049 K HN 0.053 nan 8.250 nan 0.000 0.456 1050 N N 3.912 122.604 118.700 -0.014 0.000 2.386 1050 N HA -0.040 4.683 4.740 -0.028 0.000 0.273 1050 N C -1.786 173.798 175.510 0.122 0.000 1.331 1050 N CA -0.996 52.095 53.050 0.069 0.000 0.891 1050 N CB 0.886 39.457 38.487 0.141 0.000 1.139 1050 N HN 0.003 nan 8.380 nan 0.000 0.487 1051 P HA -0.034 nan 4.420 nan 0.000 0.234 1051 P C 0.055 177.412 177.300 0.096 0.000 1.167 1051 P CA 0.544 63.683 63.100 0.066 0.000 0.763 1051 P CB 0.441 32.162 31.700 0.035 0.000 0.835 1052 D N -1.072 119.404 120.400 0.126 0.000 2.350 1052 D HA -0.083 4.541 4.640 -0.028 0.000 0.216 1052 D C 0.045 176.256 176.300 -0.148 0.000 0.968 1052 D CA 0.989 55.013 54.000 0.039 0.000 0.894 1052 D CB -0.430 40.285 40.800 -0.143 0.000 0.909 1052 D HN 0.343 nan 8.370 nan 0.000 0.520 1053 Y N -0.377 119.944 120.300 0.036 0.000 2.331 1053 Y HA 0.400 4.934 4.550 -0.026 0.000 0.334 1053 Y C -0.056 175.857 175.900 0.021 0.000 0.960 1053 Y CA -1.035 57.084 58.100 0.032 0.000 1.130 1053 Y CB 1.697 40.164 38.460 0.012 0.000 1.164 1053 Y HN -0.386 nan 8.280 nan 0.000 0.458 1054 V N 1.962 121.949 119.914 0.121 0.000 2.630 1054 V HA 0.765 4.868 4.120 -0.028 0.000 0.305 1054 V C 0.292 176.426 176.094 0.065 0.000 1.046 1054 V CA -1.354 60.983 62.300 0.061 0.000 0.934 1054 V CB 1.217 33.037 31.823 -0.004 0.000 1.003 1054 V HN 0.787 nan 8.190 nan 0.000 0.451 1055 R N 1.549 122.079 120.500 0.049 0.000 2.401 1055 R HA 0.636 4.960 4.340 -0.028 0.000 0.299 1055 R C 0.027 176.343 176.300 0.027 0.000 1.064 1055 R CA 0.397 56.525 56.100 0.046 0.000 1.000 1055 R CB -0.608 29.716 30.300 0.041 0.000 0.973 1055 R HN 1.159 nan 8.270 nan 0.000 0.438 1060 R N 1.194 121.745 120.500 0.085 0.000 2.494 1060 R HA 0.830 5.154 4.340 -0.028 0.000 0.305 1060 R C -1.049 175.378 176.300 0.212 0.000 0.959 1060 R CA -0.740 55.438 56.100 0.130 0.000 0.864 1060 R CB 1.449 31.826 30.300 0.129 0.000 1.159 1060 R HN 0.375 nan 8.270 nan 0.000 0.446 1061 L N 3.457 124.805 121.223 0.208 0.000 2.388 1061 L HA 0.499 4.822 4.340 -0.028 0.000 0.264 1061 L C -2.091 174.835 176.870 0.093 0.000 0.998 1061 L CA -2.256 52.707 54.840 0.204 0.000 0.817 1061 L CB 2.859 44.998 42.059 0.133 0.000 1.338 1061 L HN 0.450 nan 8.230 nan 0.000 0.414 1062 P HA 0.079 nan 4.420 nan 0.000 0.231 1062 P C 1.015 178.414 177.300 0.164 0.000 1.756 1062 P CA -0.003 62.993 63.100 -0.173 0.000 0.990 1062 P CB 0.144 31.683 31.700 -0.268 0.000 1.973 1063 L N 0.790 122.070 121.223 0.095 0.000 1.997 1063 L HA -0.243 4.081 4.340 -0.028 0.000 0.216 1063 L C 2.332 179.271 176.870 0.115 0.000 1.074 1063 L CA 2.028 56.910 54.840 0.070 0.000 0.763 1063 L CB -0.594 41.430 42.059 -0.058 0.000 0.890 1063 L HN 0.202 nan 8.230 nan 0.000 0.434 1064 K N -1.324 119.119 120.400 0.072 0.000 2.360 1064 K HA -0.178 4.126 4.320 -0.028 0.000 0.201 1064 K C 1.573 178.147 176.600 -0.043 0.000 1.046 1064 K CA 0.983 57.187 56.287 -0.138 0.000 0.945 1064 K CB -0.006 32.232 32.500 -0.436 0.000 0.750 1064 K HN 0.465 nan 8.250 nan 0.000 0.464 1065 W N 0.047 121.451 121.300 0.173 0.000 3.127 1065 W HA 0.251 4.896 4.660 -0.023 0.000 0.344 1065 W C -0.098 176.601 176.519 0.300 0.000 1.151 1065 W CA -0.366 57.148 57.345 0.282 0.000 1.765 1065 W CB 0.283 29.858 29.460 0.193 0.000 1.085 1065 W HN -0.025 nan 8.180 nan 0.000 0.596 1066 M N 0.501 120.276 119.600 0.291 0.000 2.238 1066 M HA 0.431 4.895 4.480 -0.028 0.000 0.350 1066 M C 0.569 176.566 176.300 -0.504 0.000 1.138 1066 M CA -0.320 54.993 55.300 0.022 0.000 1.040 1066 M CB 1.614 34.219 32.600 0.008 0.000 1.639 1066 M HN -0.247 nan 8.290 nan 0.000 0.451 1067 A N 4.538 126.889 122.820 -0.782 0.000 2.507 1067 A HA 0.214 4.517 4.320 -0.028 0.000 0.235 1067 A C -1.824 175.283 177.584 -0.794 0.000 1.070 1067 A CA -0.916 50.332 52.037 -1.316 0.000 0.768 1067 A CB -0.504 18.188 19.000 -0.514 0.000 1.011 1067 A HN 0.664 nan 8.150 nan 0.000 0.502 1068 P HA -0.172 nan 4.420 nan 0.000 0.218 1068 P C 1.338 178.605 177.300 -0.055 0.000 1.149 1068 P CA 1.529 64.460 63.100 -0.281 0.000 0.817 1068 P CB 0.128 31.689 31.700 -0.231 0.000 0.785 1069 E N -0.460 119.651 120.200 -0.148 0.000 2.208 1069 E HA -0.070 4.264 4.350 -0.028 0.000 0.193 1069 E C 1.583 178.095 176.600 -0.146 0.000 0.988 1069 E CA 1.228 57.580 56.400 -0.079 0.000 0.828 1069 E CB -0.998 28.657 29.700 -0.075 0.000 0.763 1069 E HN 0.125 nan 8.360 nan 0.000 0.478 1070 S N 1.476 116.998 115.700 -0.297 0.000 2.355 1070 S HA -0.022 4.432 4.470 -0.028 0.000 0.222 1070 S C 2.176 176.574 174.600 -0.338 0.000 1.031 1070 S CA 1.148 59.034 58.200 -0.523 0.000 0.993 1070 S CB -0.293 62.469 63.200 -0.730 0.000 0.859 1070 S HN 0.253 nan 8.310 nan 0.000 0.453 1071 I N 0.225 120.631 120.570 -0.274 0.000 2.127 1071 I HA -0.219 3.935 4.170 -0.028 0.000 0.241 1071 I C 1.943 177.859 176.117 -0.336 0.000 1.075 1071 I CA 1.669 62.785 61.300 -0.307 0.000 1.334 1071 I CB -0.417 37.328 38.000 -0.426 0.000 1.040 1071 I HN 0.218 nan 8.210 nan 0.000 0.405 1072 F N 0.622 120.492 119.950 -0.134 0.000 2.179 1072 F HA -0.088 4.422 4.527 -0.029 0.000 0.292 1072 F C 1.969 177.727 175.800 -0.070 0.000 1.089 1072 F CA 1.066 59.010 58.000 -0.092 0.000 1.295 1072 F CB -0.162 38.780 39.000 -0.098 0.000 1.041 1072 F HN 0.059 nan 8.300 nan 0.000 0.487 1073 D N -0.328 120.129 120.400 0.095 0.000 2.369 1073 D HA 0.036 4.660 4.640 -0.028 0.000 0.211 1073 D C 0.256 176.564 176.300 0.013 0.000 1.077 1073 D CA 0.174 54.202 54.000 0.047 0.000 0.842 1073 D CB 0.083 40.902 40.800 0.031 0.000 0.947 1073 D HN 0.125 nan 8.370 nan 0.000 0.509 1074 K N 0.614 120.997 120.400 -0.029 0.000 3.096 1074 K HA -0.167 4.136 4.320 -0.028 0.000 0.266 1074 K C -0.434 176.168 176.600 0.003 0.000 1.043 1074 K CA 0.347 56.632 56.287 -0.003 0.000 0.758 1074 K CB -1.370 31.186 32.500 0.093 0.000 1.260 1074 K HN 0.327 nan 8.250 nan 0.000 0.481 1075 I N 1.257 121.745 120.570 -0.137 0.000 2.336 1075 I HA 0.282 4.435 4.170 -0.028 0.000 0.292 1075 I C -0.034 175.948 176.117 -0.225 0.000 0.991 1075 I CA -0.755 60.503 61.300 -0.069 0.000 1.227 1075 I CB 0.705 38.679 38.000 -0.042 0.000 1.366 1075 I HN -0.041 nan 8.210 nan 0.000 0.466 1076 Y N 3.987 124.317 120.300 0.049 0.000 2.499 1076 Y HA 0.645 5.179 4.550 -0.028 0.000 0.347 1076 Y C 0.234 176.178 175.900 0.075 0.000 0.987 1076 Y CA -0.447 57.694 58.100 0.069 0.000 1.044 1076 Y CB 2.307 40.811 38.460 0.073 0.000 1.245 1076 Y HN 0.640 nan 8.280 nan 0.000 0.461 1077 S N -1.467 114.381 115.700 0.247 0.000 2.636 1077 S HA 0.218 4.671 4.470 -0.028 0.000 0.266 1077 S C -0.040 174.684 174.600 0.206 0.000 1.147 1077 S CA -0.614 57.694 58.200 0.181 0.000 0.815 1077 S CB 1.060 64.332 63.200 0.121 0.000 1.119 1077 S HN 0.455 nan 8.310 nan 0.000 0.470 1078 T N 1.497 116.161 114.554 0.183 0.000 2.833 1078 T HA -0.033 4.300 4.350 -0.028 0.000 0.269 1078 T C 1.414 176.232 174.700 0.197 0.000 1.054 1078 T CA 1.312 63.554 62.100 0.236 0.000 1.135 1078 T CB -0.340 68.654 68.868 0.211 0.000 0.869 1078 T HN 0.450 nan 8.240 nan 0.000 0.466 1079 K N 1.591 122.067 120.400 0.127 0.000 2.288 1079 K HA 0.050 4.353 4.320 -0.028 0.000 0.201 1079 K C 2.653 179.358 176.600 0.176 0.000 1.048 1079 K CA 1.016 57.358 56.287 0.092 0.000 0.956 1079 K CB -0.487 32.052 32.500 0.066 0.000 0.746 1079 K HN 0.558 nan 8.250 nan 0.000 0.461 1080 S N 0.638 116.459 115.700 0.202 0.000 2.414 1080 S HA -0.065 4.388 4.470 -0.028 0.000 0.227 1080 S C 1.472 176.293 174.600 0.369 0.000 1.022 1080 S CA 0.676 59.026 58.200 0.249 0.000 0.958 1080 S CB -0.046 63.232 63.200 0.131 0.000 0.797 1080 S HN 0.081 nan 8.310 nan 0.000 0.493 1081 D N 1.766 122.395 120.400 0.381 0.000 2.144 1081 D HA -0.032 4.591 4.640 -0.028 0.000 0.199 1081 D C 2.042 178.663 176.300 0.535 0.000 0.984 1081 D CA 0.805 55.094 54.000 0.482 0.000 0.834 1081 D CB -0.443 40.675 40.800 0.530 0.000 0.955 1081 D HN 0.303 nan 8.370 nan 0.000 0.465 1082 V N 0.753 120.847 119.914 0.300 0.000 2.295 1082 V HA -0.217 3.887 4.120 -0.028 0.000 0.246 1082 V C 2.216 178.506 176.094 0.327 0.000 1.049 1082 V CA 1.400 63.730 62.300 0.051 0.000 1.024 1082 V CB -0.497 31.164 31.823 -0.269 0.000 0.648 1082 V HN 0.398 nan 8.190 nan 0.000 0.447 1083 W N 1.314 122.761 121.300 0.245 0.000 2.302 1083 W HA -0.272 4.372 4.660 -0.026 0.000 0.320 1083 W C 2.591 179.402 176.519 0.488 0.000 1.241 1083 W CA 2.604 60.187 57.345 0.397 0.000 1.264 1083 W CB -0.681 28.978 29.460 0.332 0.000 1.154 1083 W HN 0.377 nan 8.180 nan 0.000 0.483 1084 S N -0.342 115.830 115.700 0.787 0.000 2.382 1084 S HA -0.273 4.180 4.470 -0.028 0.000 0.228 1084 S C 1.480 176.441 174.600 0.600 0.000 1.027 1084 S CA 1.563 60.198 58.200 0.725 0.000 0.991 1084 S CB -1.229 62.350 63.200 0.631 0.000 0.823 1084 S HN 0.421 nan 8.310 nan 0.000 0.469 1085 Y N 2.798 123.357 120.300 0.431 0.000 2.207 1085 Y HA -0.126 4.409 4.550 -0.025 0.000 0.287 1085 Y C 2.362 178.411 175.900 0.249 0.000 1.156 1085 Y CA 1.141 59.454 58.100 0.355 0.000 1.182 1085 Y CB -0.951 37.759 38.460 0.416 0.000 0.979 1085 Y HN 0.223 nan 8.280 nan 0.000 0.521 1086 G N -0.500 108.412 108.800 0.186 0.000 2.446 1086 G HA2 -0.265 3.678 3.960 -0.028 0.000 0.217 1086 G HA3 -0.265 3.678 3.960 -0.028 0.000 0.217 1086 G C 1.661 176.679 174.900 0.197 0.000 1.168 1086 G CA 1.612 46.613 45.100 -0.164 0.000 0.771 1086 G HN 0.365 nan 8.290 nan 0.000 0.551 1087 V N 0.872 121.094 119.914 0.514 0.000 2.427 1087 V HA -0.103 4.001 4.120 -0.028 0.000 0.248 1087 V C 2.647 178.965 176.094 0.373 0.000 1.051 1087 V CA 1.389 63.940 62.300 0.418 0.000 1.048 1087 V CB -0.518 31.362 31.823 0.095 0.000 0.666 1087 V HN 0.336 nan 8.190 nan 0.000 0.456 1088 L N -0.051 121.379 121.223 0.345 0.000 2.043 1088 L HA -0.174 4.149 4.340 -0.028 0.000 0.212 1088 L C 2.184 179.151 176.870 0.162 0.000 1.075 1088 L CA 1.882 56.883 54.840 0.268 0.000 0.752 1088 L CB -0.783 41.365 42.059 0.149 0.000 0.891 1088 L HN 0.213 nan 8.230 nan 0.000 0.432 1089 L N -2.277 118.964 121.223 0.030 0.000 2.046 1089 L HA -0.255 4.069 4.340 -0.028 0.000 0.208 1089 L C 2.417 179.494 176.870 0.346 0.000 1.077 1089 L CA 1.698 56.620 54.840 0.138 0.000 0.747 1089 L CB -0.603 41.438 42.059 -0.030 0.000 0.896 1089 L HN 0.476 nan 8.230 nan 0.000 0.432 1090 W N 1.180 122.578 121.300 0.163 0.000 2.338 1090 W HA -0.237 4.399 4.660 -0.039 0.000 0.304 1090 W C 2.462 179.088 176.519 0.179 0.000 1.212 1090 W CA 1.789 59.253 57.345 0.199 0.000 1.264 1090 W CB 0.048 29.631 29.460 0.204 0.000 1.142 1090 W HN 0.112 nan 8.180 nan 0.000 0.512 1091 E N -0.181 120.337 120.200 0.531 0.000 2.110 1091 E HA -0.254 4.080 4.350 -0.028 0.000 0.193 1091 E C 2.056 178.751 176.600 0.158 0.000 0.988 1091 E CA 1.750 58.389 56.400 0.398 0.000 0.804 1091 E CB -0.411 29.534 29.700 0.408 0.000 0.745 1091 E HN 0.397 nan 8.360 nan 0.000 0.458 1092 I N -0.197 120.439 120.570 0.110 0.000 2.193 1092 I HA -0.204 3.950 4.170 -0.028 0.000 0.240 1092 I C 1.538 177.525 176.117 -0.216 0.000 1.084 1092 I CA 0.964 62.219 61.300 -0.074 0.000 1.365 1092 I CB -0.062 37.837 38.000 -0.168 0.000 1.064 1092 I HN 0.023 nan 8.210 nan 0.000 0.410 1093 F N 0.628 120.557 119.950 -0.035 0.000 2.804 1093 F HA -0.026 4.481 4.527 -0.033 0.000 0.303 1093 F C 2.227 177.957 175.800 -0.116 0.000 1.154 1093 F CA 0.344 58.315 58.000 -0.049 0.000 1.401 1093 F CB -0.326 38.640 39.000 -0.056 0.000 1.106 1093 F HN 0.075 nan 8.300 nan 0.000 0.568 1094 S N -0.886 114.718 115.700 -0.161 0.000 2.540 1094 S HA 0.182 4.636 4.470 -0.028 0.000 0.218 1094 S C 0.731 175.334 174.600 0.005 0.000 0.977 1094 S CA -0.200 57.863 58.200 -0.228 0.000 0.918 1094 S CB -0.268 62.482 63.200 -0.751 0.000 0.806 1094 S HN 0.294 nan 8.310 nan 0.000 0.496 1095 L N 0.987 122.202 121.223 -0.014 0.000 3.548 1095 L HA -0.200 4.123 4.340 -0.028 0.000 0.443 1095 L C 0.948 177.813 176.870 -0.009 0.000 1.286 1095 L CA 0.313 55.117 54.840 -0.059 0.000 0.863 1095 L CB -1.976 40.007 42.059 -0.126 0.000 1.734 1095 L HN 0.812 nan 8.230 nan 0.000 0.873 1096 G N -0.791 108.028 108.800 0.031 0.000 2.171 1096 G HA2 -0.119 3.824 3.960 -0.028 0.000 0.238 1096 G HA3 -0.119 3.824 3.960 -0.028 0.000 0.238 1096 G C 0.542 175.525 174.900 0.139 0.000 1.039 1096 G CA 0.235 45.389 45.100 0.090 0.000 0.759 1096 G HN 1.056 nan 8.290 nan 0.000 0.501 1097 G N -0.235 108.660 108.800 0.159 0.000 2.537 1097 G HA2 0.675 4.619 3.960 -0.028 0.000 0.273 1097 G HA3 0.675 4.619 3.960 -0.028 0.000 0.273 1097 G C 0.465 175.632 174.900 0.444 0.000 1.189 1097 G CA 0.521 45.781 45.100 0.266 0.000 0.881 1097 G HN 1.366 nan 8.290 nan 0.000 0.535 1098 S N 1.263 117.186 115.700 0.372 0.000 2.525 1098 S HA 0.529 4.982 4.470 -0.028 0.000 0.278 1098 S C -2.610 172.015 174.600 0.041 0.000 1.234 1098 S CA -1.307 57.047 58.200 0.256 0.000 1.058 1098 S CB 1.700 65.004 63.200 0.173 0.000 0.983 1098 S HN 0.372 nan 8.310 nan 0.000 0.495 1099 P HA 0.052 nan 4.420 nan 0.000 0.267 1099 P C -0.681 176.310 177.300 -0.514 0.000 1.201 1099 P CA 0.066 62.671 63.100 -0.825 0.000 0.775 1099 P CB -0.264 30.956 31.700 -0.800 0.000 0.854 1100 Y N -1.019 118.883 120.300 -0.664 0.000 2.980 1100 Y HA -0.181 4.355 4.550 -0.024 0.000 0.199 1100 Y C -1.545 174.214 175.900 -0.235 0.000 1.319 1100 Y CA -0.426 57.455 58.100 -0.366 0.000 0.877 1100 Y CB -2.243 36.053 38.460 -0.272 0.000 1.259 1100 Y HN 0.357 nan 8.280 nan 0.000 0.437 1101 P HA 0.261 nan 4.420 nan 0.000 0.271 1101 P C 1.103 178.416 177.300 0.021 0.000 1.226 1101 P CA 1.318 64.420 63.100 0.004 0.000 0.765 1101 P CB 1.494 33.241 31.700 0.078 0.000 0.835 1102 G N 1.621 110.431 108.800 0.017 0.000 2.143 1102 G HA2 -0.171 3.772 3.960 -0.028 0.000 0.249 1102 G HA3 -0.171 3.772 3.960 -0.028 0.000 0.249 1102 G C -0.173 174.736 174.900 0.014 0.000 0.981 1102 G CA -0.108 45.002 45.100 0.018 0.000 0.665 1102 G HN 0.544 nan 8.290 nan 0.000 0.528 1103 V N 0.555 120.472 119.914 0.005 0.000 2.513 1103 V HA 0.592 4.695 4.120 -0.028 0.000 0.299 1103 V C 0.454 176.508 176.094 -0.068 0.000 1.035 1103 V CA -0.669 61.630 62.300 -0.001 0.000 0.889 1103 V CB 1.784 33.638 31.823 0.052 0.000 0.988 1103 V HN 0.411 nan 8.190 nan 0.000 0.440 1104 Q N 2.984 122.748 119.800 -0.059 0.000 2.212 1104 Q HA 0.553 4.876 4.340 -0.028 0.000 0.238 1104 Q C -0.528 175.377 176.000 -0.158 0.000 0.955 1104 Q CA -0.578 55.169 55.803 -0.094 0.000 0.906 1104 Q CB 1.401 30.111 28.738 -0.046 0.000 1.215 1104 Q HN 0.544 nan 8.270 nan 0.000 0.478 1105 M N 3.270 122.757 119.600 -0.189 0.000 2.741 1105 M HA 0.229 4.692 4.480 -0.028 0.000 0.283 1105 M C -1.389 174.853 176.300 -0.097 0.000 1.176 1105 M CA -0.388 54.750 55.300 -0.270 0.000 1.139 1105 M CB -0.514 31.891 32.600 -0.326 0.000 1.234 1105 M HN 0.606 nan 8.290 nan 0.000 0.497 1106 D N -0.436 119.964 120.400 -0.001 0.000 2.666 1106 D HA 0.292 4.916 4.640 -0.028 0.000 0.252 1106 D C 0.602 176.935 176.300 0.054 0.000 1.143 1106 D CA -0.671 53.341 54.000 0.020 0.000 1.096 1106 D CB 0.559 41.368 40.800 0.016 0.000 1.260 1106 D HN 0.235 nan 8.370 nan 0.000 0.633 1107 E N -0.634 119.584 120.200 0.030 0.000 2.209 1107 E HA -0.170 4.164 4.350 -0.028 0.000 0.196 1107 E C 0.756 177.386 176.600 0.050 0.000 0.993 1107 E CA 1.136 57.553 56.400 0.028 0.000 0.819 1107 E CB -0.021 29.694 29.700 0.025 0.000 0.745 1107 E HN 0.356 nan 8.360 nan 0.000 0.477 1108 D N 0.142 120.575 120.400 0.055 0.000 2.137 1108 D HA -0.112 4.511 4.640 -0.028 0.000 0.202 1108 D C 1.590 177.918 176.300 0.047 0.000 0.970 1108 D CA 0.459 54.486 54.000 0.046 0.000 0.837 1108 D CB -0.287 40.537 40.800 0.039 0.000 0.981 1108 D HN 0.106 nan 8.370 nan 0.000 0.475 1109 F N 1.525 121.434 119.950 -0.069 0.000 2.147 1109 F HA -0.309 4.199 4.527 -0.031 0.000 0.301 1109 F C 2.060 177.794 175.800 -0.110 0.000 1.084 1109 F CA 1.122 59.051 58.000 -0.119 0.000 1.268 1109 F CB -0.323 38.572 39.000 -0.175 0.000 1.009 1109 F HN 0.002 nan 8.300 nan 0.000 0.486 1110 C N 0.209 119.389 119.300 -0.201 0.000 2.762 1110 C HA -0.147 4.297 4.460 -0.028 0.000 0.288 1110 C C 3.045 177.999 174.990 -0.060 0.000 1.272 1110 C CA 1.494 60.391 59.018 -0.201 0.000 1.729 1110 C CB -1.307 26.426 27.740 -0.013 0.000 2.135 1110 C HN 0.625 nan 8.230 nan 0.000 0.482 1111 S N 1.274 117.022 115.700 0.080 0.000 2.409 1111 S HA -0.336 4.118 4.470 -0.028 0.000 0.237 1111 S C 1.665 176.219 174.600 -0.077 0.000 1.060 1111 S CA 1.939 60.146 58.200 0.012 0.000 1.052 1111 S CB -0.670 62.538 63.200 0.014 0.000 0.871 1111 S HN 0.606 nan 8.310 nan 0.000 0.465 1112 R N 0.496 120.925 120.500 -0.117 0.000 2.070 1112 R HA 0.060 4.384 4.340 -0.028 0.000 0.233 1112 R C 2.441 178.640 176.300 -0.169 0.000 1.137 1112 R CA 1.389 57.409 56.100 -0.134 0.000 0.945 1112 R CB -0.642 29.571 30.300 -0.144 0.000 0.845 1112 R HN 0.316 nan 8.270 nan 0.000 0.430 1113 L N 0.961 122.003 121.223 -0.303 0.000 2.079 1113 L HA -0.153 4.171 4.340 -0.028 0.000 0.210 1113 L C 1.989 178.786 176.870 -0.121 0.000 1.081 1113 L CA 1.704 56.373 54.840 -0.285 0.000 0.752 1113 L CB -0.154 41.572 42.059 -0.555 0.000 0.896 1113 L HN -0.011 nan 8.230 nan 0.000 0.433 1114 R N -0.772 119.657 120.500 -0.118 0.000 2.325 1114 R HA 0.010 4.333 4.340 -0.028 0.000 0.214 1114 R C 0.624 176.859 176.300 -0.108 0.000 0.961 1114 R CA 0.244 56.266 56.100 -0.130 0.000 1.086 1114 R CB 0.078 30.207 30.300 -0.285 0.000 1.037 1114 R HN 0.346 nan 8.270 nan 0.000 0.493 1115 E N -1.321 118.831 120.200 -0.080 0.000 2.995 1115 E HA 0.155 4.489 4.350 -0.028 0.000 0.203 1115 E C 0.144 176.723 176.600 -0.036 0.000 0.980 1115 E CA 0.283 56.646 56.400 -0.062 0.000 1.172 1115 E CB 0.856 30.517 29.700 -0.065 0.000 1.088 1115 E HN 0.398 nan 8.360 nan 0.000 0.463 1116 G N 1.453 110.244 108.800 -0.015 0.000 2.162 1116 G HA2 -0.309 3.634 3.960 -0.028 0.000 0.260 1116 G HA3 -0.309 3.634 3.960 -0.028 0.000 0.260 1116 G C 0.294 175.198 174.900 0.007 0.000 0.976 1116 G CA 0.347 45.448 45.100 0.001 0.000 0.655 1116 G HN 0.361 nan 8.290 nan 0.000 0.533 1117 M N 1.183 120.776 119.600 -0.011 0.000 2.184 1117 M HA 0.436 4.900 4.480 -0.028 0.000 0.351 1117 M C 0.207 176.507 176.300 -0.000 0.000 1.395 1117 M CA 0.205 55.498 55.300 -0.012 0.000 1.117 1117 M CB 0.188 32.756 32.600 -0.053 0.000 1.708 1117 M HN 0.243 nan 8.290 nan 0.000 0.468 1118 R N 4.154 124.661 120.500 0.012 0.000 2.855 1118 R HA 0.613 4.937 4.340 -0.028 0.000 0.266 1118 R C -0.752 175.519 176.300 -0.048 0.000 1.034 1118 R CA -0.849 55.218 56.100 -0.055 0.000 0.944 1118 R CB 1.364 31.671 30.300 0.010 0.000 1.219 1118 R HN 0.726 nan 8.270 nan 0.000 0.474 1119 M N 1.362 120.822 119.600 -0.234 0.000 2.247 1119 M HA 0.390 4.854 4.480 -0.028 0.000 0.326 1119 M C 0.589 177.017 176.300 0.212 0.000 1.134 1119 M CA 0.037 55.226 55.300 -0.184 0.000 1.136 1119 M CB 0.530 32.737 32.600 -0.656 0.000 1.454 1119 M HN 0.108 nan 8.290 nan 0.000 0.467 1120 R N 0.653 121.263 120.500 0.182 0.000 2.560 1120 R HA 0.556 4.879 4.340 -0.028 0.000 0.270 1120 R C -0.117 176.253 176.300 0.117 0.000 1.074 1120 R CA -0.636 55.547 56.100 0.137 0.000 1.140 1120 R CB 0.543 30.866 30.300 0.038 0.000 1.073 1120 R HN 0.814 nan 8.270 nan 0.000 0.527 1121 A N 3.593 126.086 122.820 -0.545 0.000 2.561 1121 A HA 0.139 4.443 4.320 -0.028 0.000 0.234 1121 A C -1.786 175.686 177.584 -0.186 0.000 1.055 1121 A CA -0.791 50.891 52.037 -0.593 0.000 0.756 1121 A CB -0.484 17.950 19.000 -0.944 0.000 0.986 1121 A HN 0.478 nan 8.150 nan 0.000 0.505 1122 P HA 0.143 nan 4.420 nan 0.000 0.275 1122 P C 0.443 177.545 177.300 -0.330 0.000 1.266 1122 P CA -0.252 62.558 63.100 -0.484 0.000 0.793 1122 P CB 0.718 31.867 31.700 -0.917 0.000 1.074 1123 E N -0.781 119.188 120.200 -0.386 0.000 2.107 1123 E HA -0.136 4.197 4.350 -0.028 0.000 0.191 1123 E C 0.714 176.983 176.600 -0.552 0.000 0.982 1123 E CA 1.060 57.155 56.400 -0.508 0.000 0.809 1123 E CB -0.172 29.084 29.700 -0.741 0.000 0.756 1123 E HN 0.477 nan 8.360 nan 0.000 0.459 1124 Y N 0.028 120.292 120.300 -0.060 0.000 2.524 1124 Y HA 0.138 4.687 4.550 -0.003 0.000 0.266 1124 Y C 0.838 176.800 175.900 0.102 0.000 1.180 1124 Y CA -0.529 57.583 58.100 0.020 0.000 1.244 1124 Y CB 0.492 38.969 38.460 0.029 0.000 1.125 1124 Y HN -0.071 nan 8.280 nan 0.000 0.524 1125 S N -0.660 115.090 115.700 0.083 0.000 2.681 1125 S HA 0.513 4.966 4.470 -0.028 0.000 0.270 1125 S C 0.191 174.736 174.600 -0.093 0.000 1.209 1125 S CA -0.492 57.672 58.200 -0.060 0.000 0.988 1125 S CB 1.555 64.644 63.200 -0.186 0.000 1.006 1125 S HN 0.052 nan 8.310 nan 0.000 0.558 1126 T N 2.455 116.918 114.554 -0.152 0.000 2.918 1126 T HA 0.485 4.818 4.350 -0.028 0.000 0.286 1126 T C -1.955 172.705 174.700 -0.067 0.000 1.026 1126 T CA -1.418 60.626 62.100 -0.093 0.000 1.031 1126 T CB 1.506 70.321 68.868 -0.088 0.000 1.046 1126 T HN 0.414 nan 8.240 nan 0.000 0.479 1127 P HA -0.140 nan 4.420 nan 0.000 0.216 1127 P C 1.358 178.665 177.300 0.011 0.000 1.154 1127 P CA 1.096 64.205 63.100 0.014 0.000 0.865 1127 P CB 0.326 32.027 31.700 0.002 0.000 0.789 1128 E N -0.843 119.338 120.200 -0.031 0.000 2.051 1128 E HA -0.170 4.163 4.350 -0.028 0.000 0.192 1128 E C 1.894 178.443 176.600 -0.085 0.000 0.991 1128 E CA 1.021 57.392 56.400 -0.049 0.000 0.799 1128 E CB -0.491 29.180 29.700 -0.048 0.000 0.748 1128 E HN 0.158 nan 8.360 nan 0.000 0.449 1129 I N -0.114 120.371 120.570 -0.142 0.000 2.353 1129 I HA -0.229 3.925 4.170 -0.028 0.000 0.248 1129 I C 2.113 178.116 176.117 -0.189 0.000 1.119 1129 I CA 0.650 61.805 61.300 -0.243 0.000 1.417 1129 I CB -0.213 37.468 38.000 -0.532 0.000 1.078 1129 I HN 0.220 nan 8.210 nan 0.000 0.421 1130 Y N 1.795 121.951 120.300 -0.239 0.000 2.165 1130 Y HA -0.371 4.172 4.550 -0.012 0.000 0.286 1130 Y C 2.652 178.445 175.900 -0.177 0.000 1.155 1130 Y CA 2.063 60.054 58.100 -0.181 0.000 1.164 1130 Y CB -0.551 37.846 38.460 -0.105 0.000 0.978 1130 Y HN 0.171 nan 8.280 nan 0.000 0.513 1131 Q N 0.563 120.266 119.800 -0.163 0.000 2.152 1131 Q HA -0.205 4.119 4.340 -0.028 0.000 0.206 1131 Q C 2.076 177.913 176.000 -0.271 0.000 0.985 1131 Q CA 2.426 58.099 55.803 -0.217 0.000 0.863 1131 Q CB -0.677 28.000 28.738 -0.102 0.000 0.904 1131 Q HN 0.692 nan 8.270 nan 0.000 0.422 1132 I N -0.726 119.701 120.570 -0.238 0.000 2.252 1132 I HA -0.286 3.867 4.170 -0.028 0.000 0.245 1132 I C 2.255 178.143 176.117 -0.381 0.000 1.102 1132 I CA 1.188 62.354 61.300 -0.223 0.000 1.385 1132 I CB -0.259 37.662 38.000 -0.130 0.000 1.064 1132 I HN 0.292 nan 8.210 nan 0.000 0.414 1133 M N 0.230 119.498 119.600 -0.553 0.000 2.080 1133 M HA -0.238 4.225 4.480 -0.028 0.000 0.260 1133 M C 2.344 177.888 176.300 -1.259 0.000 1.068 1133 M CA 1.941 56.609 55.300 -1.054 0.000 1.109 1133 M CB -0.546 31.332 32.600 -1.202 0.000 1.342 1133 M HN 0.201 nan 8.290 nan 0.000 0.405 1134 L N -0.072 120.638 121.223 -0.854 0.000 2.042 1134 L HA -0.267 4.056 4.340 -0.028 0.000 0.210 1134 L C 2.038 178.722 176.870 -0.310 0.000 1.076 1134 L CA 1.139 55.688 54.840 -0.485 0.000 0.749 1134 L CB -1.046 40.758 42.059 -0.426 0.000 0.893 1134 L HN 0.300 nan 8.230 nan 0.000 0.432 1135 D N -0.184 120.045 120.400 -0.285 0.000 2.106 1135 D HA -0.197 4.426 4.640 -0.028 0.000 0.191 1135 D C 2.234 178.451 176.300 -0.140 0.000 0.997 1135 D CA 1.501 55.415 54.000 -0.144 0.000 0.834 1135 D CB -0.524 40.197 40.800 -0.132 0.000 0.956 1135 D HN 0.356 nan 8.370 nan 0.000 0.448 1136 C N 0.044 119.161 119.300 -0.304 0.000 2.410 1136 C HA -0.141 4.303 4.460 -0.028 0.000 0.281 1136 C C 1.477 176.350 174.990 -0.196 0.000 1.318 1136 C CA 0.018 58.873 59.018 -0.272 0.000 1.776 1136 C CB -0.976 26.528 27.740 -0.393 0.000 1.942 1136 C HN 0.434 nan 8.230 nan 0.000 0.508 1137 W N 0.171 121.232 121.300 -0.398 0.000 3.151 1137 W HA 0.294 4.934 4.660 -0.034 0.000 0.424 1137 W C 0.896 177.297 176.519 -0.196 0.000 1.012 1137 W CA -0.816 56.052 57.345 -0.795 0.000 2.018 1137 W CB -1.557 27.313 29.460 -0.983 0.000 1.087 1137 W HN 0.409 nan 8.180 nan 0.000 0.740 1138 H N 1.227 120.371 119.070 0.124 0.000 2.848 1138 H HA 0.141 4.681 4.556 -0.027 0.000 0.341 1138 H C 1.805 177.301 175.328 0.280 0.000 1.060 1138 H CA 1.443 57.583 56.048 0.154 0.000 1.444 1138 H CB 1.026 30.836 29.762 0.080 0.000 1.446 1138 H HN 0.238 nan 8.280 nan 0.000 0.583 1139 R N 3.857 124.603 120.500 0.410 0.000 2.103 1139 R HA -0.146 4.177 4.340 -0.028 0.000 0.242 1139 R C 0.735 177.231 176.300 0.326 0.000 1.142 1139 R CA 1.823 58.126 56.100 0.338 0.000 0.960 1139 R CB -0.733 29.668 30.300 0.169 0.000 0.858 1139 R HN 0.727 nan 8.270 nan 0.000 0.439 1140 D N -0.357 120.292 120.400 0.415 0.000 2.295 1140 D HA 0.157 4.780 4.640 -0.028 0.000 0.248 1140 D C -1.610 174.727 176.300 0.063 0.000 1.154 1140 D CA -2.388 51.694 54.000 0.136 0.000 0.857 1140 D CB 1.864 42.670 40.800 0.010 0.000 1.117 1140 D HN 0.099 nan 8.370 nan 0.000 0.468 1141 P HA -0.088 nan 4.420 nan 0.000 0.220 1141 P C 1.162 178.459 177.300 -0.004 0.000 1.152 1141 P CA 0.659 63.800 63.100 0.069 0.000 0.812 1141 P CB 0.419 32.159 31.700 0.067 0.000 0.792 1142 K N -0.006 120.374 120.400 -0.034 0.000 2.360 1142 K HA -0.161 4.143 4.320 -0.028 0.000 0.201 1142 K C 1.443 177.980 176.600 -0.105 0.000 1.046 1142 K CA 1.112 57.367 56.287 -0.054 0.000 0.940 1142 K CB -0.005 32.466 32.500 -0.047 0.000 0.748 1142 K HN -0.039 nan 8.250 nan 0.000 0.465 1143 E N -0.389 119.696 120.200 -0.193 0.000 2.630 1143 E HA 0.105 4.438 4.350 -0.028 0.000 0.218 1143 E C -0.760 175.690 176.600 -0.250 0.000 0.977 1143 E CA -0.175 56.043 56.400 -0.303 0.000 1.038 1143 E CB 0.531 29.846 29.700 -0.641 0.000 1.051 1143 E HN 0.091 nan 8.360 nan 0.000 0.487 1144 R N 1.439 121.867 120.500 -0.121 0.000 2.531 1144 R HA 0.298 4.621 4.340 -0.028 0.000 0.273 1144 R C -2.205 174.043 176.300 -0.087 0.000 1.070 1144 R CA -1.783 54.289 56.100 -0.046 0.000 1.112 1144 R CB 0.069 30.382 30.300 0.021 0.000 1.049 1144 R HN 0.043 nan 8.270 nan 0.000 0.508 1145 P HA 0.046 nan 4.420 nan 0.000 0.271 1145 P C -0.724 176.463 177.300 -0.188 0.000 1.218 1145 P CA -0.010 63.015 63.100 -0.124 0.000 0.780 1145 P CB 0.624 32.252 31.700 -0.121 0.000 0.901 1146 R N 0.909 121.326 120.500 -0.139 0.000 2.707 1146 R HA 0.210 4.534 4.340 -0.028 0.000 0.270 1146 R C 1.132 177.326 176.300 -0.177 0.000 1.083 1146 R CA -0.326 55.690 56.100 -0.140 0.000 1.182 1146 R CB -0.126 30.150 30.300 -0.039 0.000 1.084 1146 R HN 0.366 nan 8.270 nan 0.000 0.528 1147 F N 0.791 120.699 119.950 -0.070 0.000 2.365 1147 F HA -0.093 4.417 4.527 -0.028 0.000 0.300 1147 F C 2.213 177.952 175.800 -0.101 0.000 1.090 1147 F CA 1.369 59.291 58.000 -0.130 0.000 1.408 1147 F CB -0.400 38.517 39.000 -0.139 0.000 1.060 1147 F HN 0.700 nan 8.300 nan 0.000 0.534 1148 A N 0.235 123.116 122.820 0.102 0.000 1.902 1148 A HA -0.200 4.103 4.320 -0.028 0.000 0.217 1148 A C 2.103 179.713 177.584 0.044 0.000 1.181 1148 A CA 1.811 53.886 52.037 0.063 0.000 0.623 1148 A CB -0.628 18.401 19.000 0.049 0.000 0.818 1148 A HN 0.468 nan 8.150 nan 0.000 0.443 1149 E N 0.030 120.241 120.200 0.018 0.000 2.152 1149 E HA -0.043 4.290 4.350 -0.028 0.000 0.192 1149 E C 1.869 178.485 176.600 0.026 0.000 0.983 1149 E CA 0.760 57.169 56.400 0.015 0.000 0.818 1149 E CB -0.306 29.388 29.700 -0.010 0.000 0.758 1149 E HN 0.601 nan 8.360 nan 0.000 0.467 1150 L N 0.886 122.112 121.223 0.006 0.000 2.017 1150 L HA -0.183 4.140 4.340 -0.028 0.000 0.208 1150 L C 2.507 179.438 176.870 0.101 0.000 1.073 1150 L CA 0.827 55.685 54.840 0.030 0.000 0.745 1150 L CB -0.496 41.530 42.059 -0.055 0.000 0.894 1150 L HN 0.047 nan 8.230 nan 0.000 0.432 1151 V N 0.064 120.023 119.914 0.075 0.000 2.324 1151 V HA -0.307 3.796 4.120 -0.028 0.000 0.250 1151 V C 2.385 178.630 176.094 0.252 0.000 1.060 1151 V CA 2.007 64.366 62.300 0.099 0.000 1.042 1151 V CB -0.568 31.249 31.823 -0.010 0.000 0.650 1151 V HN 0.502 nan 8.190 nan 0.000 0.450 1152 E N -0.087 120.208 120.200 0.159 0.000 2.028 1152 E HA -0.215 4.118 4.350 -0.028 0.000 0.190 1152 E C 2.281 178.956 176.600 0.126 0.000 0.984 1152 E CA 1.113 57.599 56.400 0.144 0.000 0.800 1152 E CB -0.217 29.535 29.700 0.087 0.000 0.758 1152 E HN 0.538 nan 8.360 nan 0.000 0.448 1153 K N 0.845 121.304 120.400 0.099 0.000 2.015 1153 K HA -0.204 4.100 4.320 -0.028 0.000 0.216 1153 K C 2.205 178.865 176.600 0.099 0.000 1.052 1153 K CA 1.532 57.865 56.287 0.076 0.000 0.937 1153 K CB -0.280 32.255 32.500 0.058 0.000 0.719 1153 K HN 0.046 nan 8.250 nan 0.000 0.446 1154 L N -0.287 121.040 121.223 0.173 0.000 2.056 1154 L HA -0.111 4.212 4.340 -0.028 0.000 0.207 1154 L C 2.549 179.487 176.870 0.114 0.000 1.078 1154 L CA 1.357 56.319 54.840 0.203 0.000 0.749 1154 L CB -0.903 41.377 42.059 0.369 0.000 0.901 1154 L HN 0.415 nan 8.230 nan 0.000 0.433 1155 G N -0.097 108.817 108.800 0.190 0.000 2.556 1155 G HA2 -0.373 3.570 3.960 -0.028 0.000 0.220 1155 G HA3 -0.373 3.570 3.960 -0.028 0.000 0.220 1155 G C 1.129 175.982 174.900 -0.078 0.000 1.156 1155 G CA 1.460 46.516 45.100 -0.072 0.000 0.766 1155 G HN 0.320 nan 8.290 nan 0.000 0.583 1156 D N -0.183 120.219 120.400 0.005 0.000 2.263 1156 D HA -0.002 4.621 4.640 -0.028 0.000 0.208 1156 D C 2.486 178.772 176.300 -0.024 0.000 0.971 1156 D CA 0.427 54.422 54.000 -0.008 0.000 0.867 1156 D CB -0.043 40.764 40.800 0.013 0.000 0.929 1156 D HN 0.378 nan 8.370 nan 0.000 0.492 1157 L N -0.631 120.579 121.223 -0.023 0.000 2.477 1157 L HA 0.100 4.424 4.340 -0.028 0.000 0.220 1157 L C 0.777 177.616 176.870 -0.051 0.000 1.106 1157 L CA -0.479 54.347 54.840 -0.023 0.000 0.851 1157 L CB -0.081 41.981 42.059 0.005 0.000 0.994 1157 L HN 0.055 nan 8.230 nan 0.000 0.462 1158 L N 0.000 121.157 121.223 -0.110 0.000 2.949 1158 L HA 0.000 4.323 4.340 -0.028 0.000 0.249 1158 L CA 0.000 54.747 54.840 -0.156 0.000 0.813 1158 L CB 0.000 41.880 42.059 -0.299 0.000 0.961 1158 L HN 0.000 nan 8.230 nan 0.000 0.502