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 3o35_1_B DATA FIRST_RESID 824 DATA SEQUENCE PNEDWCAVCQ NGGELLCCEK CPKVFHLSCH VPTLTNFPSG EWICTFCRDL DATA SEQUENCE SKPEVEYDCD APXXXXXKKK TEGLVKLTPI DKRKCERLLL FLYCHEMSLA DATA SEQUENCE FQDPVPLTVP DYYKIIKNPM DLSTIKKRLQ EDYSMYSKPE DFVADFRLIF DATA SEQUENCE QNCAEFNEPD SEVANAGIKL ENYFEELLKN LYP 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 824 P HA 0.000 nan 4.420 nan 0.000 0.216 824 P C 0.000 177.294 177.300 -0.009 0.000 1.155 824 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 824 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 825 N N 0.413 119.098 118.700 -0.024 0.000 2.471 825 N HA 0.381 5.119 4.740 -0.003 0.000 0.288 825 N C -0.184 175.284 175.510 -0.070 0.000 1.220 825 N CA -0.636 52.395 53.050 -0.031 0.000 0.893 825 N CB 1.281 39.756 38.487 -0.020 0.000 1.256 825 N HN 0.242 nan 8.380 nan 0.000 0.534 826 E N -0.170 119.984 120.200 -0.077 0.000 2.404 826 E HA 0.031 4.379 4.350 -0.003 0.000 0.261 826 E C -0.109 176.360 176.600 -0.218 0.000 1.074 826 E CA -0.066 56.273 56.400 -0.102 0.000 0.917 826 E CB 0.596 30.263 29.700 -0.055 0.000 0.965 826 E HN 0.474 nan 8.360 nan 0.000 0.433 827 D N 1.091 121.266 120.400 -0.375 0.000 2.323 827 D HA -0.007 4.632 4.640 -0.003 0.000 0.209 827 D C -0.325 175.382 176.300 -0.987 0.000 0.973 827 D CA 0.737 54.269 54.000 -0.780 0.000 0.874 827 D CB 0.184 40.324 40.800 -1.101 0.000 0.930 827 D HN 0.347 nan 8.370 nan 0.000 0.521 828 W N 0.089 121.352 121.300 -0.063 0.000 2.844 828 W HA 0.358 5.016 4.660 -0.003 0.000 0.340 828 W C -0.039 176.412 176.519 -0.114 0.000 1.093 828 W CA -1.246 56.060 57.345 -0.064 0.000 1.212 828 W CB 0.551 29.999 29.460 -0.020 0.000 1.422 828 W HN -0.308 nan 8.180 nan 0.000 0.515 829 C N 2.701 122.062 119.300 0.102 0.000 2.523 829 C HA 0.246 4.704 4.460 -0.003 0.000 0.406 829 C C 1.818 176.815 174.990 0.012 0.000 1.449 829 C CA 0.896 59.896 59.018 -0.031 0.000 1.588 829 C CB -0.798 27.001 27.740 0.099 0.000 2.514 829 C HN 0.888 nan 8.230 nan 0.000 0.606 830 A N 4.770 127.485 122.820 -0.175 0.000 2.070 830 A HA -0.029 4.289 4.320 -0.003 0.000 0.220 830 A C 1.870 179.536 177.584 0.138 0.000 1.159 830 A CA 2.209 54.207 52.037 -0.066 0.000 0.656 830 A CB -0.304 18.561 19.000 -0.225 0.000 0.800 830 A HN 0.892 nan 8.150 nan 0.000 0.453 831 V N -0.994 119.045 119.914 0.209 0.000 2.391 831 V HA -0.169 3.950 4.120 -0.003 0.000 0.237 831 V C 2.599 178.825 176.094 0.221 0.000 1.046 831 V CA 1.691 64.155 62.300 0.273 0.000 1.053 831 V CB -0.488 31.507 31.823 0.287 0.000 0.704 831 V HN 0.843 nan 8.190 nan 0.000 0.475 832 C N -0.624 118.804 119.300 0.212 0.000 2.799 832 C HA 0.234 4.692 4.460 -0.003 0.000 0.267 832 C C 1.377 176.452 174.990 0.142 0.000 1.257 832 C CA -0.223 58.898 59.018 0.170 0.000 1.702 832 C CB -0.165 27.668 27.740 0.155 0.000 1.934 832 C HN 0.674 nan 8.230 nan 0.000 0.594 833 Q N 0.196 120.094 119.800 0.163 0.000 2.324 833 Q HA -0.156 4.183 4.340 -0.003 0.000 0.200 833 Q C -0.717 175.382 176.000 0.165 0.000 0.645 833 Q CA 1.540 57.419 55.803 0.127 0.000 1.377 833 Q CB -2.266 26.473 28.738 0.002 0.000 1.486 833 Q HN 0.801 nan 8.270 nan 0.000 0.796 834 N N 0.273 119.139 118.700 0.277 0.000 2.434 834 N HA 0.557 5.296 4.740 -0.003 0.000 0.266 834 N C 0.729 176.600 175.510 0.601 0.000 1.223 834 N CA 0.663 53.926 53.050 0.354 0.000 0.972 834 N CB 0.792 39.430 38.487 0.251 0.000 1.207 834 N HN 0.252 nan 8.380 nan 0.000 0.525 835 G N -1.795 107.383 108.800 0.630 0.000 2.641 835 G HA2 0.622 4.580 3.960 -0.003 0.000 0.239 835 G HA3 0.622 4.580 3.960 -0.003 0.000 0.239 835 G C 0.221 175.329 174.900 0.347 0.000 1.402 835 G CA 0.069 45.437 45.100 0.446 0.000 1.046 835 G HN 0.775 nan 8.290 nan 0.000 0.565 836 G N -1.129 107.774 108.800 0.171 0.000 2.418 836 G HA2 -0.125 3.834 3.960 -0.003 0.000 0.206 836 G HA3 -0.125 3.834 3.960 -0.003 0.000 0.206 836 G C -0.383 174.569 174.900 0.086 0.000 1.202 836 G CA -0.122 45.074 45.100 0.160 0.000 1.061 836 G HN 0.739 nan 8.290 nan 0.000 0.563 837 E N 0.805 121.095 120.200 0.150 0.000 2.166 837 E HA 0.470 4.819 4.350 -0.003 0.000 0.279 837 E C -0.026 176.719 176.600 0.240 0.000 1.095 837 E CA 0.135 56.623 56.400 0.146 0.000 0.888 837 E CB 0.459 30.275 29.700 0.192 0.000 1.041 837 E HN 0.424 nan 8.360 nan 0.000 0.414 838 L N 3.682 124.974 121.223 0.116 0.000 2.354 838 L HA 0.455 4.794 4.340 -0.003 0.000 0.269 838 L C -0.423 176.507 176.870 0.099 0.000 1.005 838 L CA -1.049 53.786 54.840 -0.008 0.000 0.819 838 L CB 1.388 43.338 42.059 -0.181 0.000 1.311 838 L HN 0.351 nan 8.230 nan 0.000 0.423 839 L N 1.676 122.826 121.223 -0.122 0.000 2.276 839 L HA 0.340 4.679 4.340 -0.003 0.000 0.286 839 L C -0.757 176.069 176.870 -0.073 0.000 1.061 839 L CA -0.173 54.484 54.840 -0.304 0.000 0.807 839 L CB 1.140 42.616 42.059 -0.971 0.000 1.177 839 L HN 0.626 nan 8.230 nan 0.000 0.429 840 C N 3.013 122.353 119.300 0.068 0.000 2.295 840 C HA 0.336 4.794 4.460 -0.003 0.000 0.331 840 C C 0.572 175.828 174.990 0.443 0.000 1.280 840 C CA -1.250 57.888 59.018 0.200 0.000 1.746 840 C CB 0.582 28.385 27.740 0.106 0.000 2.328 840 C HN 0.894 nan 8.230 nan 0.000 0.521 841 C N 3.661 123.247 119.300 0.477 0.000 2.604 841 C HA 0.210 4.669 4.460 -0.003 0.000 0.396 841 C C 1.681 176.790 174.990 0.197 0.000 1.282 841 C CA 0.073 59.320 59.018 0.381 0.000 2.292 841 C CB 0.054 27.970 27.740 0.293 0.000 2.633 841 C HN 0.941 nan 8.230 nan 0.000 0.620 842 E N 1.705 121.973 120.200 0.114 0.000 2.216 842 E HA -0.012 4.337 4.350 -0.003 0.000 0.192 842 E C 1.573 178.202 176.600 0.047 0.000 0.973 842 E CA 0.962 57.407 56.400 0.075 0.000 0.851 842 E CB -0.029 29.703 29.700 0.054 0.000 0.804 842 E HN 0.587 nan 8.360 nan 0.000 0.477 843 K N -0.058 120.361 120.400 0.032 0.000 2.400 843 K HA 0.039 4.358 4.320 -0.003 0.000 0.194 843 K C 0.692 177.322 176.600 0.050 0.000 1.033 843 K CA 0.079 56.384 56.287 0.030 0.000 1.021 843 K CB 0.262 32.770 32.500 0.014 0.000 0.808 843 K HN 0.208 nan 8.250 nan 0.000 0.505 844 C N -3.877 115.468 119.300 0.074 0.000 3.323 844 C HA 0.534 4.993 4.460 -0.003 0.000 0.324 844 C C -2.063 172.975 174.990 0.080 0.000 1.428 844 C CA -1.833 57.232 59.018 0.079 0.000 1.368 844 C CB 1.408 29.212 27.740 0.107 0.000 1.731 844 C HN -0.024 nan 8.230 nan 0.000 0.455 845 P HA 0.014 nan 4.420 nan 0.000 0.219 845 P C -0.112 177.194 177.300 0.010 0.000 1.150 845 P CA 1.103 64.219 63.100 0.027 0.000 0.814 845 P CB 0.004 31.709 31.700 0.009 0.000 0.787 846 K N 0.400 120.809 120.400 0.015 0.000 2.561 846 K HA 0.160 4.478 4.320 -0.003 0.000 0.280 846 K C 0.178 176.678 176.600 -0.167 0.000 0.975 846 K CA 0.330 56.548 56.287 -0.115 0.000 1.024 846 K CB 0.115 32.581 32.500 -0.057 0.000 0.883 846 K HN -0.044 nan 8.250 nan 0.000 0.496 847 V N -0.398 119.249 119.914 -0.445 0.000 2.962 847 V HA 0.753 4.871 4.120 -0.003 0.000 0.313 847 V C -0.957 174.744 176.094 -0.656 0.000 1.099 847 V CA -1.117 60.993 62.300 -0.317 0.000 0.971 847 V CB 1.208 32.911 31.823 -0.200 0.000 1.028 847 V HN 0.611 nan 8.190 nan 0.000 0.430 848 F N -0.253 119.645 119.950 -0.087 0.000 2.613 848 F HA 0.641 5.167 4.527 -0.002 0.000 0.310 848 F C 0.033 175.679 175.800 -0.256 0.000 1.085 848 F CA -0.676 57.259 58.000 -0.110 0.000 0.945 848 F CB 1.788 40.789 39.000 0.002 0.000 1.298 848 F HN 0.652 nan 8.300 nan 0.000 0.455 849 H N 1.488 120.622 119.070 0.106 0.000 2.551 849 H HA 0.291 4.845 4.556 -0.003 0.000 0.358 849 H C 1.071 176.323 175.328 -0.127 0.000 1.151 849 H CA -0.275 55.767 56.048 -0.010 0.000 1.374 849 H CB 1.027 30.804 29.762 0.025 0.000 1.473 849 H HN 0.588 nan 8.280 nan 0.000 0.574 850 L N 0.675 121.811 121.223 -0.145 0.000 2.043 850 L HA -0.241 4.097 4.340 -0.003 0.000 0.212 850 L C 2.065 178.845 176.870 -0.149 0.000 1.075 850 L CA 1.956 56.620 54.840 -0.295 0.000 0.752 850 L CB -0.490 41.365 42.059 -0.340 0.000 0.891 850 L HN 0.659 nan 8.230 nan 0.000 0.432 851 S N -2.872 112.787 115.700 -0.068 0.000 2.575 851 S HA -0.022 4.447 4.470 -0.003 0.000 0.215 851 S C 1.727 176.276 174.600 -0.084 0.000 0.966 851 S CA -0.022 58.134 58.200 -0.074 0.000 0.911 851 S CB -0.321 62.842 63.200 -0.062 0.000 0.780 851 S HN 0.369 nan 8.310 nan 0.000 0.514 852 C N 0.892 120.186 119.300 -0.010 0.000 2.512 852 C HA 0.309 4.767 4.460 -0.003 0.000 0.276 852 C C 1.386 176.323 174.990 -0.088 0.000 1.368 852 C CA -0.192 58.812 59.018 -0.023 0.000 1.755 852 C CB -1.366 26.485 27.740 0.185 0.000 2.008 852 C HN 0.770 nan 8.230 nan 0.000 0.511 853 H N 0.004 118.968 119.070 -0.176 0.000 2.757 853 H HA 0.366 4.920 4.556 -0.002 0.000 0.370 853 H C -0.630 174.482 175.328 -0.359 0.000 1.172 853 H CA 0.840 56.653 56.048 -0.391 0.000 1.426 853 H CB 0.573 30.052 29.762 -0.472 0.000 1.438 853 H HN 0.014 nan 8.280 nan 0.000 0.612 854 V N 6.846 126.151 119.914 -1.015 0.000 2.443 854 V HA 0.296 4.414 4.120 -0.003 0.000 0.293 854 V C -2.182 173.510 176.094 -0.671 0.000 1.021 854 V CA -1.554 60.385 62.300 -0.602 0.000 0.848 854 V CB 1.452 33.044 31.823 -0.385 0.000 0.998 854 V HN 0.825 nan 8.190 nan 0.000 0.424 855 P HA 0.207 nan 4.420 nan 0.000 0.276 855 P C -0.094 177.140 177.300 -0.111 0.000 1.261 855 P CA -0.167 62.855 63.100 -0.130 0.000 0.800 855 P CB 0.765 32.465 31.700 0.001 0.000 1.066 856 T N 1.630 116.127 114.554 -0.096 0.000 2.901 856 T HA 0.233 4.581 4.350 -0.003 0.000 0.301 856 T C 0.325 174.968 174.700 -0.095 0.000 1.012 856 T CA 0.297 62.338 62.100 -0.098 0.000 1.135 856 T CB -0.291 68.525 68.868 -0.086 0.000 0.936 856 T HN 0.146 nan 8.240 nan 0.000 0.539 857 L N 3.254 124.382 121.223 -0.159 0.000 2.343 857 L HA 0.348 4.686 4.340 -0.003 0.000 0.275 857 L C 1.949 178.726 176.870 -0.155 0.000 1.056 857 L CA 0.014 54.749 54.840 -0.175 0.000 0.804 857 L CB 1.420 43.286 42.059 -0.321 0.000 1.203 857 L HN 0.874 nan 8.230 nan 0.000 0.440 858 T N -1.531 112.965 114.554 -0.096 0.000 2.896 858 T HA 0.157 4.506 4.350 -0.003 0.000 0.263 858 T C 0.708 175.368 174.700 -0.068 0.000 1.050 858 T CA 0.455 62.516 62.100 -0.066 0.000 1.140 858 T CB -0.041 68.811 68.868 -0.027 0.000 0.877 858 T HN 0.484 nan 8.240 nan 0.000 0.457 859 N N -0.219 118.430 118.700 -0.085 0.000 2.647 859 N HA 0.419 5.157 4.740 -0.003 0.000 0.266 859 N C -1.745 173.698 175.510 -0.113 0.000 1.373 859 N CA -0.726 52.307 53.050 -0.029 0.000 0.807 859 N CB 1.181 39.692 38.487 0.040 0.000 1.513 859 N HN 0.098 nan 8.380 nan 0.000 0.505 860 F N 2.036 121.920 119.950 -0.110 0.000 2.467 860 F HA 0.249 4.775 4.527 -0.002 0.000 0.362 860 F C -1.108 174.633 175.800 -0.099 0.000 1.090 860 F CA -0.982 56.927 58.000 -0.151 0.000 1.202 860 F CB 0.046 38.968 39.000 -0.130 0.000 1.113 860 F HN 0.129 nan 8.300 nan 0.000 0.541 861 P HA 0.094 nan 4.420 nan 0.000 0.268 861 P C -0.034 177.323 177.300 0.095 0.000 1.205 861 P CA -0.075 63.068 63.100 0.070 0.000 0.771 861 P CB 1.323 33.089 31.700 0.109 0.000 0.858 862 S N 1.440 117.190 115.700 0.082 0.000 2.345 862 S HA 0.029 4.498 4.470 -0.003 0.000 0.219 862 S C 1.441 176.084 174.600 0.072 0.000 1.031 862 S CA 1.170 59.409 58.200 0.065 0.000 0.984 862 S CB -0.610 62.620 63.200 0.050 0.000 0.874 862 S HN 0.782 nan 8.310 nan 0.000 0.451 863 G N 0.789 109.639 108.800 0.083 0.000 2.504 863 G HA2 0.346 4.304 3.960 -0.003 0.000 0.257 863 G HA3 0.346 4.304 3.960 -0.003 0.000 0.257 863 G C -0.308 174.664 174.900 0.120 0.000 1.451 863 G CA -0.515 44.636 45.100 0.084 0.000 1.059 863 G HN 0.317 nan 8.290 nan 0.000 0.550 864 E N -1.391 118.878 120.200 0.115 0.000 2.390 864 E HA 0.297 4.646 4.350 -0.003 0.000 0.261 864 E C -1.383 175.357 176.600 0.234 0.000 1.076 864 E CA -0.222 56.265 56.400 0.145 0.000 0.905 864 E CB 0.968 30.720 29.700 0.088 0.000 0.984 864 E HN 0.390 nan 8.360 nan 0.000 0.427 865 W N 3.736 125.063 121.300 0.044 0.000 2.998 865 W HA 0.514 5.172 4.660 -0.003 0.000 0.335 865 W C -1.751 174.807 176.519 0.064 0.000 1.110 865 W CA -0.411 56.968 57.345 0.056 0.000 1.230 865 W CB 0.883 30.359 29.460 0.027 0.000 1.405 865 W HN 0.324 nan 8.180 nan 0.000 0.493 866 I N 6.625 126.723 120.570 -0.786 0.000 2.545 866 I HA 0.285 4.453 4.170 -0.003 0.000 0.292 866 I C 0.473 175.784 176.117 -1.343 0.000 1.040 866 I CA -0.988 59.876 61.300 -0.726 0.000 1.068 866 I CB 1.256 39.050 38.000 -0.343 0.000 1.251 866 I HN 0.588 nan 8.210 nan 0.000 0.424 867 C N 2.342 120.997 119.300 -1.074 0.000 2.563 867 C HA 0.280 4.738 4.460 -0.003 0.000 0.358 867 C C 1.902 176.758 174.990 -0.223 0.000 1.336 867 C CA -0.124 58.395 59.018 -0.833 0.000 2.454 867 C CB 0.732 28.391 27.740 -0.135 0.000 2.448 867 C HN 0.909 nan 8.230 nan 0.000 0.670 868 T N 0.873 115.400 114.554 -0.045 0.000 2.849 868 T HA -0.071 4.277 4.350 -0.003 0.000 0.270 868 T C 1.136 175.723 174.700 -0.189 0.000 1.066 868 T CA 2.039 64.048 62.100 -0.152 0.000 1.130 868 T CB -0.420 68.184 68.868 -0.440 0.000 0.864 868 T HN 0.694 nan 8.240 nan 0.000 0.481 869 F N 0.534 120.444 119.950 -0.068 0.000 2.206 869 F HA 0.013 4.538 4.527 -0.003 0.000 0.298 869 F C 2.584 178.376 175.800 -0.013 0.000 1.090 869 F CA 0.091 58.050 58.000 -0.070 0.000 1.323 869 F CB -0.760 38.188 39.000 -0.086 0.000 1.028 869 F HN 0.236 nan 8.300 nan 0.000 0.492 870 C N -1.266 118.125 119.300 0.152 0.000 2.551 870 C HA 0.150 4.608 4.460 -0.003 0.000 0.277 870 C C 1.432 176.420 174.990 -0.002 0.000 1.349 870 C CA -0.579 58.479 59.018 0.067 0.000 1.750 870 C CB -0.897 26.865 27.740 0.037 0.000 2.058 870 C HN 0.120 nan 8.230 nan 0.000 0.518 871 R N 2.386 122.858 120.500 -0.048 0.000 2.489 871 R HA 0.078 4.416 4.340 -0.003 0.000 0.287 871 R C -0.500 175.768 176.300 -0.054 0.000 1.053 871 R CA 0.194 56.242 56.100 -0.086 0.000 1.036 871 R CB 0.109 30.326 30.300 -0.138 0.000 0.966 871 R HN 0.354 nan 8.270 nan 0.000 0.432 872 D N 3.181 123.545 120.400 -0.060 0.000 2.493 872 D HA -0.080 4.559 4.640 -0.003 0.000 0.240 872 D C 1.109 177.381 176.300 -0.047 0.000 1.142 872 D CA 0.254 54.228 54.000 -0.043 0.000 0.872 872 D CB 0.769 41.543 40.800 -0.044 0.000 1.173 872 D HN 0.488 nan 8.370 nan 0.000 0.467 873 L N 2.411 123.615 121.223 -0.031 0.000 2.109 873 L HA -0.109 4.229 4.340 -0.003 0.000 0.207 873 L C 2.226 179.077 176.870 -0.032 0.000 1.086 873 L CA 0.618 55.440 54.840 -0.031 0.000 0.760 873 L CB -0.266 41.776 42.059 -0.028 0.000 0.910 873 L HN 0.398 nan 8.230 nan 0.000 0.437 874 S N -0.716 114.966 115.700 -0.030 0.000 2.336 874 S HA -0.031 4.437 4.470 -0.003 0.000 0.216 874 S C 0.783 175.365 174.600 -0.031 0.000 1.032 874 S CA 1.062 59.246 58.200 -0.025 0.000 0.973 874 S CB 0.078 63.265 63.200 -0.021 0.000 0.888 874 S HN 0.096 nan 8.310 nan 0.000 0.455 875 K N 1.745 122.122 120.400 -0.038 0.000 2.562 875 K HA 0.384 4.702 4.320 -0.003 0.000 0.206 875 K C -3.081 173.480 176.600 -0.065 0.000 1.033 875 K CA -2.294 53.966 56.287 -0.045 0.000 1.029 875 K CB 1.144 33.623 32.500 -0.035 0.000 1.393 875 K HN 0.050 nan 8.250 nan 0.000 0.539 876 P HA -0.050 nan 4.420 nan 0.000 0.258 876 P C -0.135 177.088 177.300 -0.129 0.000 1.187 876 P CA 0.232 63.251 63.100 -0.135 0.000 0.767 876 P CB 0.915 32.503 31.700 -0.186 0.000 0.770 877 E N 1.681 121.807 120.200 -0.122 0.000 2.204 877 E HA -0.080 4.268 4.350 -0.003 0.000 0.195 877 E C 0.876 177.411 176.600 -0.109 0.000 0.990 877 E CA 0.876 57.217 56.400 -0.097 0.000 0.821 877 E CB -0.125 29.526 29.700 -0.082 0.000 0.750 877 E HN 0.389 nan 8.360 nan 0.000 0.477 878 V N -2.327 117.483 119.914 -0.172 0.000 3.040 878 V HA 0.489 4.607 4.120 -0.003 0.000 0.312 878 V C -0.817 175.107 176.094 -0.283 0.000 1.115 878 V CA -1.191 61.009 62.300 -0.167 0.000 0.998 878 V CB 2.266 34.013 31.823 -0.125 0.000 1.042 878 V HN -0.041 nan 8.190 nan 0.000 0.433 879 E N 1.371 121.459 120.200 -0.187 0.000 2.187 879 E HA 0.486 4.835 4.350 -0.003 0.000 0.268 879 E C -1.685 174.873 176.600 -0.071 0.000 0.896 879 E CA -0.768 55.508 56.400 -0.208 0.000 0.766 879 E CB 1.460 31.107 29.700 -0.088 0.000 1.142 879 E HN 0.735 nan 8.360 nan 0.000 0.408 880 Y N 2.695 123.026 120.300 0.051 0.000 2.346 880 Y HA 0.012 4.561 4.550 -0.003 0.000 0.330 880 Y C 1.324 177.251 175.900 0.045 0.000 1.178 880 Y CA -0.739 57.412 58.100 0.084 0.000 1.331 880 Y CB 0.590 39.113 38.460 0.105 0.000 1.253 880 Y HN 0.665 nan 8.280 nan 0.000 0.529 881 D N -0.194 120.328 120.400 0.204 0.000 2.158 881 D HA -0.247 4.391 4.640 -0.003 0.000 0.197 881 D C 1.777 178.124 176.300 0.079 0.000 0.995 881 D CA 1.806 55.867 54.000 0.101 0.000 0.846 881 D CB -1.030 39.806 40.800 0.060 0.000 0.941 881 D HN 0.584 nan 8.370 nan 0.000 0.456 882 C N -0.964 118.392 119.300 0.093 0.000 2.422 882 C HA 0.025 4.484 4.460 -0.003 0.000 0.286 882 C C 1.544 176.570 174.990 0.059 0.000 1.412 882 C CA 0.273 59.327 59.018 0.059 0.000 1.786 882 C CB -0.655 27.115 27.740 0.051 0.000 1.835 882 C HN 0.148 nan 8.230 nan 0.000 0.533 883 D N 1.085 121.535 120.400 0.085 0.000 2.417 883 D HA 0.269 4.907 4.640 -0.003 0.000 0.207 883 D C 1.236 177.549 176.300 0.022 0.000 1.075 883 D CA 0.664 54.694 54.000 0.049 0.000 0.851 883 D CB 0.169 41.004 40.800 0.057 0.000 0.976 883 D HN 0.620 nan 8.370 nan 0.000 0.505 884 A N 2.574 125.411 122.820 0.030 0.000 2.584 884 A HA 0.187 4.505 4.320 -0.003 0.000 0.239 884 A C -1.702 175.884 177.584 0.003 0.000 1.043 884 A CA -0.360 51.686 52.037 0.016 0.000 0.756 884 A CB -0.323 18.691 19.000 0.023 0.000 0.963 884 A HN -0.021 nan 8.150 nan 0.000 0.511 892 K N 1.845 122.260 120.400 0.026 0.000 2.448 892 K HA 0.050 4.369 4.320 -0.003 0.000 0.278 892 K C -0.600 176.021 176.600 0.036 0.000 1.009 892 K CA 0.058 56.362 56.287 0.029 0.000 0.995 892 K CB 0.528 33.047 32.500 0.032 0.000 0.917 892 K HN 0.382 nan 8.250 nan 0.000 0.481 893 K N 3.090 123.510 120.400 0.033 0.000 2.349 893 K HA 0.076 4.394 4.320 -0.003 0.000 0.288 893 K C -0.344 176.284 176.600 0.047 0.000 1.058 893 K CA -0.053 56.257 56.287 0.038 0.000 0.953 893 K CB 0.730 33.248 32.500 0.030 0.000 0.997 893 K HN 0.512 nan 8.250 nan 0.000 0.477 894 T N 3.813 118.406 114.554 0.066 0.000 2.817 894 T HA 0.040 4.389 4.350 -0.003 0.000 0.295 894 T C 0.420 175.152 174.700 0.054 0.000 0.958 894 T CA -0.015 62.133 62.100 0.079 0.000 1.157 894 T CB 0.260 69.212 68.868 0.140 0.000 0.898 894 T HN 0.314 nan 8.240 nan 0.000 0.536 895 E N 1.504 121.725 120.200 0.035 0.000 2.349 895 E HA 0.437 4.785 4.350 -0.003 0.000 0.265 895 E C 1.136 177.745 176.600 0.015 0.000 1.064 895 E CA -0.519 55.895 56.400 0.022 0.000 0.886 895 E CB 0.636 30.343 29.700 0.012 0.000 1.036 895 E HN 0.846 nan 8.360 nan 0.000 0.413 896 G N 1.691 110.499 108.800 0.014 0.000 2.390 896 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.299 896 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.299 896 G C -0.564 174.344 174.900 0.014 0.000 1.002 896 G CA 0.563 45.669 45.100 0.010 0.000 0.979 896 G HN 0.217 nan 8.290 nan 0.000 0.513 897 L N -0.284 120.957 121.223 0.030 0.000 2.505 897 L HA 0.665 5.003 4.340 -0.003 0.000 0.266 897 L C -0.445 176.460 176.870 0.059 0.000 0.954 897 L CA -0.978 53.889 54.840 0.045 0.000 0.852 897 L CB 2.399 44.495 42.059 0.063 0.000 1.282 897 L HN 0.082 nan 8.230 nan 0.000 0.403 898 V N 5.035 124.985 119.914 0.060 0.000 2.370 898 V HA 0.553 4.672 4.120 -0.003 0.000 0.279 898 V C -0.005 176.142 176.094 0.088 0.000 1.029 898 V CA -0.578 61.762 62.300 0.066 0.000 0.870 898 V CB 1.251 33.106 31.823 0.054 0.000 0.984 898 V HN 0.723 nan 8.190 nan 0.000 0.451 899 K N 3.935 124.392 120.400 0.096 0.000 2.281 899 K HA 0.683 5.002 4.320 -0.003 0.000 0.242 899 K C -0.795 175.880 176.600 0.124 0.000 0.971 899 K CA -0.905 55.453 56.287 0.118 0.000 0.834 899 K CB 2.201 34.767 32.500 0.109 0.000 1.181 899 K HN 0.440 nan 8.250 nan 0.000 0.435 900 L N 1.840 123.161 121.223 0.163 0.000 2.483 900 L HA 0.031 4.369 4.340 -0.003 0.000 0.276 900 L C 0.966 177.919 176.870 0.137 0.000 1.213 900 L CA -0.011 54.935 54.840 0.178 0.000 0.843 900 L CB 0.091 42.303 42.059 0.255 0.000 1.107 900 L HN 0.791 nan 8.230 nan 0.000 0.487 901 T N -0.530 114.101 114.554 0.129 0.000 2.856 901 T HA 0.130 4.478 4.350 -0.003 0.000 0.306 901 T C -1.806 172.953 174.700 0.098 0.000 1.062 901 T CA -1.446 60.713 62.100 0.097 0.000 1.083 901 T CB 0.998 69.920 68.868 0.090 0.000 0.984 901 T HN 0.382 nan 8.240 nan 0.000 0.542 902 P HA -0.015 nan 4.420 nan 0.000 0.216 902 P C 1.603 178.934 177.300 0.052 0.000 1.150 902 P CA 0.852 63.983 63.100 0.051 0.000 0.837 902 P CB -0.069 31.646 31.700 0.025 0.000 0.786 903 I N -0.345 120.257 120.570 0.053 0.000 2.226 903 I HA -0.244 3.925 4.170 -0.003 0.000 0.245 903 I C 1.765 177.931 176.117 0.083 0.000 1.100 903 I CA 1.580 62.907 61.300 0.045 0.000 1.374 903 I CB -0.540 37.482 38.000 0.036 0.000 1.057 903 I HN -0.029 nan 8.210 nan 0.000 0.413 904 D N 0.476 120.969 120.400 0.155 0.000 2.183 904 D HA -0.182 4.457 4.640 -0.003 0.000 0.203 904 D C 2.038 178.481 176.300 0.239 0.000 0.969 904 D CA 0.916 55.086 54.000 0.284 0.000 0.842 904 D CB -0.084 40.944 40.800 0.380 0.000 0.957 904 D HN 0.341 nan 8.370 nan 0.000 0.484 905 K N 1.280 121.774 120.400 0.157 0.000 2.057 905 K HA -0.096 4.222 4.320 -0.003 0.000 0.207 905 K C 2.091 178.706 176.600 0.025 0.000 1.049 905 K CA 0.834 57.176 56.287 0.092 0.000 0.931 905 K CB 0.192 32.746 32.500 0.091 0.000 0.714 905 K HN -0.051 nan 8.250 nan 0.000 0.440 906 R N 0.471 120.991 120.500 0.033 0.000 2.115 906 R HA -0.062 4.277 4.340 -0.003 0.000 0.230 906 R C 2.260 178.558 176.300 -0.002 0.000 1.111 906 R CA 1.350 57.456 56.100 0.009 0.000 0.976 906 R CB -0.049 30.252 30.300 0.001 0.000 0.870 906 R HN 0.193 nan 8.270 nan 0.000 0.445 907 K N -0.055 120.354 120.400 0.015 0.000 2.097 907 K HA -0.127 4.191 4.320 -0.003 0.000 0.205 907 K C 2.217 178.810 176.600 -0.012 0.000 1.050 907 K CA 1.120 57.414 56.287 0.013 0.000 0.938 907 K CB -0.242 32.269 32.500 0.018 0.000 0.718 907 K HN 0.178 nan 8.250 nan 0.000 0.442 908 C N 1.732 120.935 119.300 -0.161 0.000 2.450 908 C HA -0.040 4.418 4.460 -0.003 0.000 0.279 908 C C 2.182 177.112 174.990 -0.100 0.000 1.335 908 C CA 0.788 59.573 59.018 -0.389 0.000 1.749 908 C CB -0.576 26.574 27.740 -0.983 0.000 1.963 908 C HN 0.426 nan 8.230 nan 0.000 0.501 909 E N -0.043 120.113 120.200 -0.073 0.000 2.106 909 E HA -0.221 4.127 4.350 -0.003 0.000 0.192 909 E C 2.378 178.934 176.600 -0.073 0.000 0.984 909 E CA 0.984 57.346 56.400 -0.063 0.000 0.806 909 E CB -0.228 29.429 29.700 -0.073 0.000 0.750 909 E HN 0.595 nan 8.360 nan 0.000 0.458 910 R N 0.840 121.325 120.500 -0.024 0.000 2.066 910 R HA -0.102 4.237 4.340 -0.003 0.000 0.232 910 R C 2.377 178.847 176.300 0.283 0.000 1.131 910 R CA 0.902 57.031 56.100 0.048 0.000 0.955 910 R CB -0.170 30.229 30.300 0.165 0.000 0.851 910 R HN 0.127 nan 8.270 nan 0.000 0.432 911 L N 0.625 121.991 121.223 0.239 0.000 2.012 911 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 911 L C 2.455 179.539 176.870 0.357 0.000 1.073 911 L CA 1.347 56.338 54.840 0.252 0.000 0.748 911 L CB -0.424 41.661 42.059 0.044 0.000 0.891 911 L HN 0.301 nan 8.230 nan 0.000 0.431 912 L N -0.851 120.586 121.223 0.356 0.000 2.017 912 L HA -0.267 4.071 4.340 -0.003 0.000 0.208 912 L C 2.547 179.678 176.870 0.436 0.000 1.073 912 L CA 1.206 56.304 54.840 0.430 0.000 0.745 912 L CB -0.390 41.873 42.059 0.340 0.000 0.894 912 L HN 0.286 nan 8.230 nan 0.000 0.432 913 L N -1.293 120.055 121.223 0.208 0.000 2.046 913 L HA -0.265 4.073 4.340 -0.003 0.000 0.208 913 L C 2.579 179.698 176.870 0.416 0.000 1.077 913 L CA 1.584 56.471 54.840 0.077 0.000 0.747 913 L CB -0.295 41.383 42.059 -0.636 0.000 0.896 913 L HN 0.141 nan 8.230 nan 0.000 0.432 914 F N -0.168 120.104 119.950 0.537 0.000 2.095 914 F HA -0.307 4.219 4.527 -0.003 0.000 0.298 914 F C 2.379 178.555 175.800 0.627 0.000 1.104 914 F CA 1.367 59.762 58.000 0.657 0.000 1.232 914 F CB -0.243 39.028 39.000 0.451 0.000 0.987 914 F HN -0.001 nan 8.300 nan 0.000 0.475 915 L N -1.790 119.852 121.223 0.700 0.000 2.056 915 L HA -0.254 4.085 4.340 -0.003 0.000 0.207 915 L C 2.259 179.394 176.870 0.442 0.000 1.078 915 L CA 1.404 56.578 54.840 0.557 0.000 0.749 915 L CB -0.959 41.345 42.059 0.407 0.000 0.901 915 L HN 0.166 nan 8.230 nan 0.000 0.433 916 Y N -0.661 119.866 120.300 0.379 0.000 2.274 916 Y HA -0.274 4.274 4.550 -0.003 0.000 0.290 916 Y C 2.658 178.746 175.900 0.313 0.000 1.145 916 Y CA 1.239 59.518 58.100 0.298 0.000 1.203 916 Y CB -0.271 38.324 38.460 0.225 0.000 0.984 916 Y HN 0.244 nan 8.280 nan 0.000 0.533 917 C N -1.114 118.507 119.300 0.535 0.000 2.562 917 C HA -0.018 4.440 4.460 -0.003 0.000 0.266 917 C C 0.979 176.158 174.990 0.314 0.000 1.382 917 C CA -0.178 59.089 59.018 0.414 0.000 1.742 917 C CB -1.579 26.424 27.740 0.439 0.000 1.812 917 C HN 0.314 nan 8.230 nan 0.000 0.559 918 H N 1.878 121.106 119.070 0.264 0.000 2.646 918 H HA 0.084 4.639 4.556 -0.002 0.000 0.325 918 H C 1.164 176.559 175.328 0.112 0.000 1.075 918 H CA 0.510 56.628 56.048 0.117 0.000 1.421 918 H CB 0.812 30.607 29.762 0.056 0.000 1.461 918 H HN 0.558 nan 8.280 nan 0.000 0.525 919 E N 3.651 123.875 120.200 0.040 0.000 2.265 919 E HA -0.143 4.206 4.350 -0.003 0.000 0.196 919 E C 0.923 177.676 176.600 0.255 0.000 0.996 919 E CA 0.826 57.300 56.400 0.122 0.000 0.832 919 E CB 0.113 29.814 29.700 0.001 0.000 0.756 919 E HN 0.441 nan 8.360 nan 0.000 0.491 920 M N 1.420 121.327 119.600 0.512 0.000 2.618 920 M HA 0.059 4.537 4.480 -0.003 0.000 0.240 920 M C 1.805 178.332 176.300 0.378 0.000 1.123 920 M CA 0.795 56.311 55.300 0.359 0.000 1.060 920 M CB -0.147 32.623 32.600 0.282 0.000 1.535 920 M HN 0.264 nan 8.290 nan 0.000 0.507 921 S N -0.673 115.240 115.700 0.356 0.000 2.528 921 S HA 0.088 4.557 4.470 -0.003 0.000 0.219 921 S C 1.766 176.482 174.600 0.195 0.000 0.985 921 S CA -0.097 58.324 58.200 0.368 0.000 0.914 921 S CB -0.418 62.943 63.200 0.267 0.000 0.776 921 S HN 0.447 nan 8.310 nan 0.000 0.526 922 L N 1.394 122.677 121.223 0.101 0.000 2.010 922 L HA -0.208 4.130 4.340 -0.003 0.000 0.219 922 L C 3.019 179.800 176.870 -0.149 0.000 1.077 922 L CA 1.810 56.650 54.840 0.000 0.000 0.773 922 L CB -0.884 41.174 42.059 -0.002 0.000 0.892 922 L HN 0.539 nan 8.230 nan 0.000 0.436 923 A N -1.463 121.115 122.820 -0.403 0.000 2.235 923 A HA -0.022 4.297 4.320 -0.003 0.000 0.208 923 A C 1.349 178.471 177.584 -0.771 0.000 1.172 923 A CA 0.788 52.437 52.037 -0.646 0.000 0.786 923 A CB -0.453 18.037 19.000 -0.849 0.000 0.804 923 A HN 0.435 nan 8.150 nan 0.000 0.479 924 F N -1.281 118.651 119.950 -0.030 0.000 2.706 924 F HA 0.213 4.739 4.527 -0.001 0.000 0.313 924 F C 1.985 177.716 175.800 -0.114 0.000 1.096 924 F CA -0.319 57.636 58.000 -0.075 0.000 1.219 924 F CB -0.110 38.851 39.000 -0.066 0.000 1.051 924 F HN 0.165 nan 8.300 nan 0.000 0.568 925 Q N 0.169 119.975 119.800 0.009 0.000 2.083 925 Q HA -0.027 4.311 4.340 -0.003 0.000 0.198 925 Q C -0.009 176.015 176.000 0.041 0.000 0.969 925 Q CA 1.021 56.809 55.803 -0.024 0.000 0.838 925 Q CB 0.200 28.989 28.738 0.085 0.000 0.900 925 Q HN 0.231 nan 8.270 nan 0.000 0.436 926 D N -0.205 120.209 120.400 0.023 0.000 2.374 926 D HA 0.323 4.961 4.640 -0.003 0.000 0.239 926 D C -2.526 173.766 176.300 -0.014 0.000 0.991 926 D CA -1.829 52.184 54.000 0.022 0.000 0.960 926 D CB 1.168 41.981 40.800 0.023 0.000 1.284 926 D HN -0.207 nan 8.370 nan 0.000 0.512 927 P HA -0.025 nan 4.420 nan 0.000 0.265 927 P C -0.208 177.069 177.300 -0.038 0.000 1.187 927 P CA -0.082 63.026 63.100 0.013 0.000 0.766 927 P CB 0.507 32.233 31.700 0.043 0.000 0.820 928 V N 6.196 126.032 119.914 -0.129 0.000 2.655 928 V HA 0.060 4.179 4.120 -0.003 0.000 0.300 928 V C -1.695 174.357 176.094 -0.070 0.000 1.044 928 V CA -0.828 61.268 62.300 -0.340 0.000 1.095 928 V CB -0.085 31.066 31.823 -1.121 0.000 0.952 928 V HN 0.608 nan 8.190 nan 0.000 0.485 929 P HA 0.206 nan 4.420 nan 0.000 0.274 929 P C 0.484 177.845 177.300 0.102 0.000 1.246 929 P CA -0.525 62.585 63.100 0.018 0.000 0.795 929 P CB 0.574 32.260 31.700 -0.024 0.000 1.006 930 L N 0.436 121.727 121.223 0.114 0.000 2.291 930 L HA -0.078 4.260 4.340 -0.003 0.000 0.214 930 L C 2.296 179.227 176.870 0.101 0.000 1.120 930 L CA 1.749 56.678 54.840 0.148 0.000 0.799 930 L CB -1.478 40.626 42.059 0.075 0.000 0.925 930 L HN 0.412 nan 8.230 nan 0.000 0.446 931 T N -1.083 113.505 114.554 0.056 0.000 2.897 931 T HA -0.067 4.281 4.350 -0.003 0.000 0.271 931 T C 0.766 175.499 174.700 0.056 0.000 1.084 931 T CA 0.311 62.437 62.100 0.044 0.000 1.123 931 T CB -0.171 68.710 68.868 0.021 0.000 0.865 931 T HN -0.029 nan 8.240 nan 0.000 0.496 932 V N 3.947 123.890 119.914 0.050 0.000 2.415 932 V HA 0.211 4.330 4.120 -0.003 0.000 0.267 932 V C -2.131 174.057 176.094 0.156 0.000 1.042 932 V CA -1.812 60.532 62.300 0.074 0.000 1.000 932 V CB 0.613 32.403 31.823 -0.055 0.000 1.015 932 V HN 0.239 nan 8.190 nan 0.000 0.478 933 P HA 0.026 nan 4.420 nan 0.000 0.256 933 P C 0.292 177.750 177.300 0.264 0.000 1.173 933 P CA 0.550 63.764 63.100 0.191 0.000 0.768 933 P CB 0.067 31.860 31.700 0.154 0.000 0.758 934 D N 0.508 121.027 120.400 0.198 0.000 3.070 934 D HA -0.287 4.351 4.640 -0.003 0.000 0.220 934 D C 0.798 177.203 176.300 0.175 0.000 1.176 934 D CA 0.931 55.042 54.000 0.185 0.000 0.924 934 D CB -1.594 39.306 40.800 0.167 0.000 1.124 934 D HN 0.498 nan 8.370 nan 0.000 0.411 935 Y N 0.111 120.388 120.300 -0.040 0.000 2.081 935 Y HA -0.293 4.255 4.550 -0.003 0.000 0.280 935 Y C 2.041 177.681 175.900 -0.434 0.000 1.163 935 Y CA 2.036 59.826 58.100 -0.516 0.000 1.135 935 Y CB -0.428 37.494 38.460 -0.896 0.000 0.970 935 Y HN 0.139 nan 8.280 nan 0.000 0.498 936 Y N 0.027 120.329 120.300 0.004 0.000 2.583 936 Y HA -0.003 4.545 4.550 -0.003 0.000 0.293 936 Y C 2.022 177.891 175.900 -0.052 0.000 1.157 936 Y CA 0.751 58.833 58.100 -0.030 0.000 1.315 936 Y CB -0.176 38.317 38.460 0.056 0.000 1.021 936 Y HN 0.098 nan 8.280 nan 0.000 0.536 937 K N -0.505 119.934 120.400 0.065 0.000 2.262 937 K HA 0.072 4.391 4.320 -0.003 0.000 0.200 937 K C 1.534 178.133 176.600 -0.003 0.000 1.049 937 K CA 0.830 57.146 56.287 0.048 0.000 0.979 937 K CB 0.158 32.695 32.500 0.062 0.000 0.773 937 K HN 0.308 nan 8.250 nan 0.000 0.474 938 I N 0.775 121.310 120.570 -0.058 0.000 2.512 938 I HA -0.057 4.111 4.170 -0.003 0.000 0.247 938 I C 0.537 176.562 176.117 -0.152 0.000 1.094 938 I CA 0.256 61.516 61.300 -0.068 0.000 1.427 938 I CB 0.268 38.281 38.000 0.022 0.000 1.149 938 I HN -0.031 nan 8.210 nan 0.000 0.438 939 I N 2.857 123.206 120.570 -0.369 0.000 2.347 939 I HA 0.044 4.212 4.170 -0.003 0.000 0.294 939 I C 1.099 177.119 176.117 -0.162 0.000 1.090 939 I CA 0.261 61.341 61.300 -0.367 0.000 1.314 939 I CB 0.767 38.289 38.000 -0.797 0.000 1.423 939 I HN 0.183 nan 8.210 nan 0.000 0.503 940 K N 4.637 124.995 120.400 -0.069 0.000 2.167 940 K HA -0.015 4.303 4.320 -0.003 0.000 0.203 940 K C 0.178 176.790 176.600 0.021 0.000 1.052 940 K CA 0.910 57.193 56.287 -0.007 0.000 0.956 940 K CB -0.051 32.446 32.500 -0.005 0.000 0.735 940 K HN 0.518 nan 8.250 nan 0.000 0.451 941 N N 1.449 120.155 118.700 0.009 0.000 2.904 941 N HA 0.202 4.940 4.740 -0.003 0.000 0.257 941 N C -2.829 172.706 175.510 0.041 0.000 1.363 941 N CA -1.275 51.791 53.050 0.028 0.000 0.856 941 N CB 1.413 39.908 38.487 0.014 0.000 1.166 941 N HN -0.098 nan 8.380 nan 0.000 0.499 942 P HA 0.144 nan 4.420 nan 0.000 0.269 942 P C -0.685 176.665 177.300 0.083 0.000 1.215 942 P CA -0.171 63.018 63.100 0.149 0.000 0.780 942 P CB 0.639 32.542 31.700 0.338 0.000 0.898 943 M N 2.266 121.899 119.600 0.055 0.000 2.471 943 M HA 0.383 4.861 4.480 -0.003 0.000 0.284 943 M C -2.218 174.061 176.300 -0.035 0.000 1.203 943 M CA -0.343 54.950 55.300 -0.013 0.000 0.915 943 M CB 1.885 34.445 32.600 -0.066 0.000 1.734 943 M HN 0.474 nan 8.290 nan 0.000 0.485 944 D N 3.037 123.399 120.400 -0.063 0.000 2.615 944 D HA 0.307 4.945 4.640 -0.003 0.000 0.267 944 D C -0.060 176.172 176.300 -0.113 0.000 1.236 944 D CA -0.601 53.362 54.000 -0.062 0.000 0.839 944 D CB 0.849 41.642 40.800 -0.011 0.000 1.380 944 D HN 0.670 nan 8.370 nan 0.000 0.433 945 L N 0.504 121.653 121.223 -0.124 0.000 2.083 945 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 945 L C 2.708 179.583 176.870 0.009 0.000 1.083 945 L CA 1.955 56.697 54.840 -0.164 0.000 0.752 945 L CB -0.625 41.186 42.059 -0.413 0.000 0.899 945 L HN 0.537 nan 8.230 nan 0.000 0.433 946 S N -1.480 114.271 115.700 0.086 0.000 2.402 946 S HA -0.163 4.306 4.470 -0.003 0.000 0.229 946 S C 1.905 176.541 174.600 0.060 0.000 1.021 946 S CA 1.579 59.865 58.200 0.145 0.000 0.974 946 S CB -0.620 62.655 63.200 0.125 0.000 0.800 946 S HN 0.354 nan 8.310 nan 0.000 0.484 947 T N 2.598 117.160 114.554 0.014 0.000 2.812 947 T HA 0.203 4.551 4.350 -0.003 0.000 0.264 947 T C 1.722 176.419 174.700 -0.006 0.000 1.042 947 T CA 1.293 63.390 62.100 -0.004 0.000 1.140 947 T CB -0.391 68.468 68.868 -0.015 0.000 0.870 947 T HN 0.404 nan 8.240 nan 0.000 0.445 948 I N 0.951 121.498 120.570 -0.039 0.000 2.252 948 I HA -0.150 4.018 4.170 -0.003 0.000 0.245 948 I C 2.625 178.777 176.117 0.059 0.000 1.102 948 I CA 1.209 62.498 61.300 -0.018 0.000 1.385 948 I CB -0.333 37.471 38.000 -0.327 0.000 1.064 948 I HN 0.192 nan 8.210 nan 0.000 0.414 949 K N 1.624 122.055 120.400 0.052 0.000 2.063 949 K HA -0.260 4.058 4.320 -0.003 0.000 0.208 949 K C 2.248 178.878 176.600 0.051 0.000 1.048 949 K CA 1.687 58.022 56.287 0.079 0.000 0.928 949 K CB -0.036 32.541 32.500 0.128 0.000 0.713 949 K HN 0.137 nan 8.250 nan 0.000 0.442 950 K N 0.500 120.920 120.400 0.034 0.000 2.062 950 K HA -0.111 4.207 4.320 -0.003 0.000 0.205 950 K C 2.121 178.716 176.600 -0.009 0.000 1.051 950 K CA 1.076 57.368 56.287 0.008 0.000 0.941 950 K CB 0.038 32.537 32.500 -0.001 0.000 0.719 950 K HN 0.096 nan 8.250 nan 0.000 0.440 951 R N 0.402 120.885 120.500 -0.028 0.000 2.096 951 R HA -0.139 4.199 4.340 -0.003 0.000 0.235 951 R C 2.351 178.605 176.300 -0.076 0.000 1.127 951 R CA 1.170 57.184 56.100 -0.145 0.000 0.968 951 R CB -0.358 29.739 30.300 -0.339 0.000 0.861 951 R HN 0.187 nan 8.270 nan 0.000 0.440 952 L N 0.890 122.191 121.223 0.130 0.000 2.093 952 L HA -0.155 4.184 4.340 -0.003 0.000 0.208 952 L C 2.187 179.117 176.870 0.100 0.000 1.085 952 L CA 1.776 56.747 54.840 0.218 0.000 0.755 952 L CB -0.284 41.885 42.059 0.184 0.000 0.904 952 L HN 0.024 nan 8.230 nan 0.000 0.435 953 Q N 0.315 120.143 119.800 0.047 0.000 2.389 953 Q HA -0.012 4.326 4.340 -0.003 0.000 0.204 953 Q C 0.165 176.164 176.000 -0.003 0.000 0.944 953 Q CA 0.389 56.205 55.803 0.022 0.000 0.908 953 Q CB -0.140 28.604 28.738 0.010 0.000 1.002 953 Q HN 0.543 nan 8.270 nan 0.000 0.493 954 E N 1.215 121.408 120.200 -0.011 0.000 2.493 954 E HA -0.093 4.256 4.350 -0.003 0.000 0.255 954 E C -0.280 176.294 176.600 -0.043 0.000 0.999 954 E CA 0.302 56.688 56.400 -0.024 0.000 0.934 954 E CB 0.534 30.221 29.700 -0.021 0.000 0.940 954 E HN 0.287 nan 8.360 nan 0.000 0.473 955 D N 1.698 122.029 120.400 -0.115 0.000 2.384 955 D HA -0.140 4.498 4.640 -0.003 0.000 0.222 955 D C -0.168 175.903 176.300 -0.381 0.000 0.976 955 D CA 1.161 55.007 54.000 -0.258 0.000 0.915 955 D CB 0.056 40.633 40.800 -0.373 0.000 0.896 955 D HN 0.454 nan 8.370 nan 0.000 0.523 956 Y N -0.169 120.132 120.300 0.003 0.000 2.666 956 Y HA 0.289 4.836 4.550 -0.003 0.000 0.264 956 Y C 0.492 176.383 175.900 -0.015 0.000 1.054 956 Y CA -1.113 56.987 58.100 0.000 0.000 1.121 956 Y CB -0.092 38.365 38.460 -0.005 0.000 1.190 956 Y HN -0.238 nan 8.280 nan 0.000 0.587 957 S N 1.124 116.874 115.700 0.084 0.000 2.542 957 S HA -0.101 4.367 4.470 -0.003 0.000 0.287 957 S C 1.536 176.128 174.600 -0.013 0.000 1.315 957 S CA 0.119 58.321 58.200 0.002 0.000 1.037 957 S CB 0.438 63.656 63.200 0.031 0.000 0.822 957 S HN 0.625 nan 8.310 nan 0.000 0.513 958 M N 2.450 121.954 119.600 -0.159 0.000 2.561 958 M HA 0.231 4.710 4.480 -0.003 0.000 0.238 958 M C -0.823 175.464 176.300 -0.022 0.000 1.131 958 M CA 0.201 55.428 55.300 -0.122 0.000 1.046 958 M CB -0.149 32.336 32.600 -0.191 0.000 1.532 958 M HN 0.447 nan 8.290 nan 0.000 0.497 959 Y N 1.334 121.691 120.300 0.094 0.000 2.365 959 Y HA 0.358 4.905 4.550 -0.005 0.000 0.340 959 Y C 1.116 177.079 175.900 0.105 0.000 1.016 959 Y CA -0.938 57.233 58.100 0.119 0.000 1.196 959 Y CB 1.034 39.621 38.460 0.211 0.000 1.167 959 Y HN 0.146 nan 8.280 nan 0.000 0.509 960 S N 2.099 117.938 115.700 0.232 0.000 2.514 960 S HA 0.125 4.594 4.470 -0.003 0.000 0.223 960 S C 0.110 174.773 174.600 0.104 0.000 1.046 960 S CA -0.116 58.169 58.200 0.142 0.000 0.914 960 S CB 0.314 63.569 63.200 0.092 0.000 0.807 960 S HN 0.688 nan 8.310 nan 0.000 0.497 961 K N -0.154 120.282 120.400 0.059 0.000 2.533 961 K HA 0.474 4.792 4.320 -0.003 0.000 0.272 961 K C -3.100 173.359 176.600 -0.234 0.000 0.985 961 K CA -1.916 54.350 56.287 -0.036 0.000 0.876 961 K CB 1.179 33.643 32.500 -0.061 0.000 1.452 961 K HN -0.340 nan 8.250 nan 0.000 0.439 962 P HA -0.198 nan 4.420 nan 0.000 0.216 962 P C 0.398 177.021 177.300 -1.129 0.000 1.153 962 P CA 1.477 63.950 63.100 -1.045 0.000 0.858 962 P CB 0.138 31.373 31.700 -0.776 0.000 0.789 963 E N -0.793 119.062 120.200 -0.576 0.000 2.209 963 E HA -0.181 4.168 4.350 -0.003 0.000 0.196 963 E C 1.610 178.036 176.600 -0.290 0.000 0.993 963 E CA 1.115 57.291 56.400 -0.373 0.000 0.819 963 E CB -0.719 28.853 29.700 -0.214 0.000 0.745 963 E HN 0.334 nan 8.360 nan 0.000 0.477 964 D N -0.285 119.944 120.400 -0.285 0.000 2.097 964 D HA -0.137 4.501 4.640 -0.003 0.000 0.197 964 D C 1.795 178.009 176.300 -0.143 0.000 0.984 964 D CA 1.003 54.953 54.000 -0.084 0.000 0.826 964 D CB -0.300 40.578 40.800 0.130 0.000 0.973 964 D HN 0.366 nan 8.370 nan 0.000 0.460 965 F N 0.307 120.015 119.950 -0.403 0.000 2.367 965 F HA 0.044 4.573 4.527 0.003 0.000 0.298 965 F C 2.101 177.899 175.800 -0.004 0.000 1.094 965 F CA 0.153 57.804 58.000 -0.581 0.000 1.409 965 F CB -1.165 37.344 39.000 -0.818 0.000 1.064 965 F HN -0.232 nan 8.300 nan 0.000 0.528 966 V N 1.512 121.495 119.914 0.116 0.000 2.332 966 V HA -0.285 3.834 4.120 -0.003 0.000 0.248 966 V C 2.964 179.205 176.094 0.244 0.000 1.055 966 V CA 1.882 64.398 62.300 0.360 0.000 1.038 966 V CB -1.444 30.420 31.823 0.068 0.000 0.651 966 V HN 0.555 nan 8.190 nan 0.000 0.450 967 A N -0.250 122.621 122.820 0.084 0.000 1.908 967 A HA -0.273 4.045 4.320 -0.003 0.000 0.218 967 A C 1.994 179.604 177.584 0.043 0.000 1.181 967 A CA 2.152 54.225 52.037 0.061 0.000 0.627 967 A CB -0.608 18.413 19.000 0.033 0.000 0.818 967 A HN 0.542 nan 8.150 nan 0.000 0.445 968 D N -1.065 119.352 120.400 0.029 0.000 2.117 968 D HA -0.077 4.561 4.640 -0.003 0.000 0.198 968 D C 1.578 177.752 176.300 -0.211 0.000 0.982 968 D CA 0.940 54.899 54.000 -0.068 0.000 0.828 968 D CB -0.396 40.373 40.800 -0.052 0.000 0.967 968 D HN 0.447 nan 8.370 nan 0.000 0.464 969 F N 1.210 121.027 119.950 -0.221 0.000 2.102 969 F HA -0.082 4.443 4.527 -0.005 0.000 0.298 969 F C 2.501 177.901 175.800 -0.667 0.000 1.105 969 F CA 1.145 58.808 58.000 -0.562 0.000 1.239 969 F CB -0.221 38.264 39.000 -0.857 0.000 0.991 969 F HN -0.145 nan 8.300 nan 0.000 0.474 970 R N -0.422 120.041 120.500 -0.062 0.000 2.148 970 R HA -0.144 4.194 4.340 -0.003 0.000 0.227 970 R C 2.067 178.346 176.300 -0.036 0.000 1.103 970 R CA 0.940 57.091 56.100 0.085 0.000 0.983 970 R CB -0.653 29.754 30.300 0.178 0.000 0.874 970 R HN 0.235 nan 8.270 nan 0.000 0.451 971 L N 1.184 122.347 121.223 -0.101 0.000 2.083 971 L HA -0.112 4.226 4.340 -0.003 0.000 0.209 971 L C 1.837 178.613 176.870 -0.158 0.000 1.083 971 L CA 1.555 56.343 54.840 -0.086 0.000 0.752 971 L CB -0.235 41.785 42.059 -0.065 0.000 0.899 971 L HN 0.106 nan 8.230 nan 0.000 0.433 972 I N -1.221 119.136 120.570 -0.354 0.000 2.163 972 I HA -0.328 3.841 4.170 -0.003 0.000 0.243 972 I C 2.147 178.019 176.117 -0.409 0.000 1.085 972 I CA 1.420 62.457 61.300 -0.439 0.000 1.347 972 I CB -0.436 37.126 38.000 -0.730 0.000 1.044 972 I HN 0.170 nan 8.210 nan 0.000 0.408 973 F N 0.587 120.431 119.950 -0.177 0.000 2.186 973 F HA -0.187 4.337 4.527 -0.004 0.000 0.299 973 F C 2.675 178.440 175.800 -0.059 0.000 1.090 973 F CA 1.161 59.060 58.000 -0.168 0.000 1.307 973 F CB -1.080 37.834 39.000 -0.144 0.000 1.019 973 F HN 0.131 nan 8.300 nan 0.000 0.489 974 Q N 0.603 120.467 119.800 0.107 0.000 2.050 974 Q HA -0.203 4.135 4.340 -0.003 0.000 0.202 974 Q C 1.964 178.008 176.000 0.072 0.000 0.980 974 Q CA 1.728 57.580 55.803 0.081 0.000 0.840 974 Q CB -0.112 28.656 28.738 0.051 0.000 0.898 974 Q HN 0.286 nan 8.270 nan 0.000 0.424 975 N N 0.385 119.116 118.700 0.052 0.000 2.120 975 N HA -0.164 4.574 4.740 -0.003 0.000 0.188 975 N C 1.914 177.526 175.510 0.171 0.000 1.024 975 N CA 1.219 54.314 53.050 0.076 0.000 0.852 975 N CB -0.961 37.567 38.487 0.068 0.000 1.003 975 N HN 0.350 nan 8.380 nan 0.000 0.424 976 C N 1.198 120.615 119.300 0.195 0.000 2.413 976 C HA -0.031 4.427 4.460 -0.003 0.000 0.277 976 C C 2.806 177.943 174.990 0.246 0.000 1.228 976 C CA 1.402 60.600 59.018 0.299 0.000 1.731 976 C CB -1.237 26.673 27.740 0.284 0.000 2.042 976 C HN 0.482 nan 8.230 nan 0.000 0.468 977 A N -0.173 122.749 122.820 0.169 0.000 1.933 977 A HA -0.225 4.093 4.320 -0.003 0.000 0.218 977 A C 2.147 179.793 177.584 0.105 0.000 1.175 977 A CA 2.037 54.148 52.037 0.123 0.000 0.628 977 A CB -0.903 18.152 19.000 0.092 0.000 0.814 977 A HN 0.855 nan 8.150 nan 0.000 0.444 978 E N -1.792 118.474 120.200 0.110 0.000 2.107 978 E HA -0.162 4.186 4.350 -0.003 0.000 0.191 978 E C 1.692 178.359 176.600 0.111 0.000 0.982 978 E CA 1.255 57.706 56.400 0.085 0.000 0.809 978 E CB -0.240 29.497 29.700 0.062 0.000 0.756 978 E HN 0.586 nan 8.360 nan 0.000 0.459 979 F N 1.358 121.315 119.950 0.012 0.000 2.262 979 F HA 0.174 4.699 4.527 -0.003 0.000 0.292 979 F C 0.565 176.398 175.800 0.055 0.000 1.081 979 F CA 0.312 58.319 58.000 0.012 0.000 1.355 979 F CB 0.212 39.233 39.000 0.035 0.000 1.069 979 F HN -0.159 nan 8.300 nan 0.000 0.506 980 N N 2.362 121.119 118.700 0.096 0.000 2.499 980 N HA 0.033 4.771 4.740 -0.003 0.000 0.281 980 N C -0.584 174.905 175.510 -0.035 0.000 1.098 980 N CA -0.124 52.925 53.050 -0.002 0.000 0.979 980 N CB 0.688 39.275 38.487 0.167 0.000 1.121 980 N HN 0.338 nan 8.380 nan 0.000 0.466 981 E N 1.935 122.086 120.200 -0.080 0.000 2.442 981 E HA 0.047 4.396 4.350 -0.003 0.000 0.262 981 E C -2.095 174.502 176.600 -0.006 0.000 1.004 981 E CA -1.130 55.239 56.400 -0.051 0.000 0.928 981 E CB 0.214 29.879 29.700 -0.059 0.000 0.937 981 E HN 0.230 nan 8.360 nan 0.000 0.446 982 P HA -0.093 nan 4.420 nan 0.000 0.264 982 P C -0.229 177.081 177.300 0.016 0.000 1.183 982 P CA 0.778 63.886 63.100 0.014 0.000 0.763 982 P CB 0.330 32.035 31.700 0.008 0.000 0.807 983 D N 0.005 120.421 120.400 0.027 0.000 3.079 983 D HA -0.161 4.478 4.640 -0.003 0.000 0.214 983 D C -0.179 176.138 176.300 0.029 0.000 1.145 983 D CA 1.478 55.494 54.000 0.027 0.000 0.958 983 D CB -1.257 39.553 40.800 0.017 0.000 1.117 983 D HN 0.423 nan 8.370 nan 0.000 0.416 984 S N -1.227 114.493 115.700 0.034 0.000 2.645 984 S HA 0.337 4.805 4.470 -0.003 0.000 0.266 984 S C 1.341 175.972 174.600 0.052 0.000 1.258 984 S CA -0.077 58.143 58.200 0.034 0.000 0.990 984 S CB 1.779 64.996 63.200 0.028 0.000 0.967 984 S HN 0.238 nan 8.310 nan 0.000 0.556 985 E N -0.080 120.147 120.200 0.046 0.000 2.023 985 E HA -0.151 4.197 4.350 -0.003 0.000 0.196 985 E C 1.857 178.507 176.600 0.083 0.000 1.003 985 E CA 1.651 58.083 56.400 0.054 0.000 0.809 985 E CB -0.352 29.369 29.700 0.034 0.000 0.755 985 E HN 0.546 nan 8.360 nan 0.000 0.449 986 V N 1.328 121.292 119.914 0.084 0.000 2.332 986 V HA -0.296 3.823 4.120 -0.003 0.000 0.248 986 V C 2.457 178.700 176.094 0.249 0.000 1.055 986 V CA 1.837 64.215 62.300 0.129 0.000 1.038 986 V CB -0.880 31.001 31.823 0.097 0.000 0.651 986 V HN 0.433 nan 8.190 nan 0.000 0.450 987 A N 0.466 123.396 122.820 0.184 0.000 1.883 987 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 987 A C 2.088 179.765 177.584 0.155 0.000 1.186 987 A CA 2.143 54.285 52.037 0.174 0.000 0.624 987 A CB -0.667 18.398 19.000 0.108 0.000 0.822 987 A HN 0.595 nan 8.150 nan 0.000 0.444 988 N N 0.257 119.031 118.700 0.124 0.000 2.244 988 N HA -0.068 4.670 4.740 -0.003 0.000 0.183 988 N C 1.872 177.461 175.510 0.132 0.000 1.016 988 N CA 1.387 54.497 53.050 0.100 0.000 0.866 988 N CB -0.519 38.013 38.487 0.076 0.000 0.980 988 N HN 0.481 nan 8.380 nan 0.000 0.430 989 A N 0.747 123.685 122.820 0.196 0.000 1.902 989 A HA 0.000 4.319 4.320 -0.003 0.000 0.217 989 A C 2.379 180.153 177.584 0.317 0.000 1.181 989 A CA 1.857 54.056 52.037 0.271 0.000 0.623 989 A CB -1.119 18.074 19.000 0.321 0.000 0.818 989 A HN 0.344 nan 8.150 nan 0.000 0.443 990 G N 0.045 109.055 108.800 0.350 0.000 2.418 990 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.217 990 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.217 990 G C 1.388 176.276 174.900 -0.020 0.000 1.158 990 G CA 1.098 46.262 45.100 0.107 0.000 0.771 990 G HN 0.364 nan 8.290 nan 0.000 0.545 991 I N 0.981 121.559 120.570 0.012 0.000 2.179 991 I HA -0.103 4.066 4.170 -0.003 0.000 0.242 991 I C 2.588 178.648 176.117 -0.095 0.000 1.088 991 I CA 1.262 62.527 61.300 -0.058 0.000 1.357 991 I CB -0.963 37.034 38.000 -0.005 0.000 1.051 991 I HN 0.215 nan 8.210 nan 0.000 0.409 992 K N 0.281 120.665 120.400 -0.026 0.000 2.057 992 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 992 K C 2.095 178.636 176.600 -0.098 0.000 1.049 992 K CA 1.016 57.287 56.287 -0.025 0.000 0.931 992 K CB -0.276 32.249 32.500 0.042 0.000 0.714 992 K HN 0.094 nan 8.250 nan 0.000 0.440 993 L N 1.781 122.935 121.223 -0.114 0.000 2.093 993 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 993 L C 2.298 179.008 176.870 -0.267 0.000 1.085 993 L CA 1.653 56.421 54.840 -0.120 0.000 0.755 993 L CB -0.296 41.811 42.059 0.079 0.000 0.904 993 L HN 0.185 nan 8.230 nan 0.000 0.435 994 E N -0.847 118.902 120.200 -0.750 0.000 2.051 994 E HA -0.247 4.101 4.350 -0.003 0.000 0.192 994 E C 1.812 178.156 176.600 -0.427 0.000 0.991 994 E CA 1.355 56.991 56.400 -1.274 0.000 0.799 994 E CB -0.033 28.932 29.700 -1.225 0.000 0.748 994 E HN 0.522 nan 8.360 nan 0.000 0.449 995 N N -0.059 118.498 118.700 -0.239 0.000 2.104 995 N HA -0.204 4.535 4.740 -0.003 0.000 0.190 995 N C 1.682 177.177 175.510 -0.024 0.000 1.024 995 N CA 1.212 54.202 53.050 -0.100 0.000 0.853 995 N CB -0.642 37.815 38.487 -0.049 0.000 1.008 995 N HN 0.314 nan 8.380 nan 0.000 0.424 996 Y N 0.849 121.070 120.300 -0.132 0.000 2.181 996 Y HA -0.186 4.362 4.550 -0.002 0.000 0.288 996 Y C 2.278 178.135 175.900 -0.072 0.000 1.146 996 Y CA 1.113 59.161 58.100 -0.086 0.000 1.164 996 Y CB -0.769 37.621 38.460 -0.116 0.000 0.982 996 Y HN -0.002 nan 8.280 nan 0.000 0.515 997 F N 1.260 121.102 119.950 -0.179 0.000 2.102 997 F HA -0.184 4.340 4.527 -0.005 0.000 0.298 997 F C 2.174 177.833 175.800 -0.235 0.000 1.105 997 F CA 2.153 60.017 58.000 -0.227 0.000 1.239 997 F CB -0.452 38.515 39.000 -0.055 0.000 0.991 997 F HN 0.006 nan 8.300 nan 0.000 0.474 998 E N 0.424 120.451 120.200 -0.288 0.000 2.153 998 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 998 E C 2.115 178.510 176.600 -0.341 0.000 0.988 998 E CA 1.177 57.376 56.400 -0.335 0.000 0.811 998 E CB -0.420 29.199 29.700 -0.135 0.000 0.746 998 E HN 0.540 nan 8.360 nan 0.000 0.466 999 E N 0.563 120.584 120.200 -0.298 0.000 2.072 999 E HA -0.060 4.288 4.350 -0.003 0.000 0.190 999 E C 2.424 178.804 176.600 -0.366 0.000 0.982 999 E CA 0.352 56.592 56.400 -0.267 0.000 0.803 999 E CB -0.256 29.328 29.700 -0.194 0.000 0.755 999 E HN 0.294 nan 8.360 nan 0.000 0.453 1000 L N 0.305 121.208 121.223 -0.534 0.000 2.083 1000 L HA -0.172 4.166 4.340 -0.003 0.000 0.209 1000 L C 2.492 179.091 176.870 -0.452 0.000 1.083 1000 L CA 0.471 54.963 54.840 -0.579 0.000 0.752 1000 L CB -0.357 41.270 42.059 -0.720 0.000 0.899 1000 L HN 0.127 nan 8.230 nan 0.000 0.433 1001 L N -0.166 120.730 121.223 -0.546 0.000 2.141 1001 L HA -0.173 4.166 4.340 -0.003 0.000 0.209 1001 L C 2.540 179.307 176.870 -0.171 0.000 1.094 1001 L CA 1.692 56.303 54.840 -0.381 0.000 0.763 1001 L CB -0.549 41.155 42.059 -0.591 0.000 0.908 1001 L HN 0.098 nan 8.230 nan 0.000 0.437 1002 K N -0.458 119.820 120.400 -0.204 0.000 2.097 1002 K HA -0.077 4.241 4.320 -0.003 0.000 0.205 1002 K C 1.764 178.298 176.600 -0.110 0.000 1.050 1002 K CA 1.160 57.373 56.287 -0.124 0.000 0.938 1002 K CB -0.408 32.015 32.500 -0.128 0.000 0.718 1002 K HN 0.431 nan 8.250 nan 0.000 0.442 1003 N N 0.957 119.561 118.700 -0.161 0.000 2.300 1003 N HA -0.050 4.689 4.740 -0.003 0.000 0.179 1003 N C 1.889 177.306 175.510 -0.154 0.000 1.016 1003 N CA 0.763 53.723 53.050 -0.151 0.000 0.876 1003 N CB -0.062 38.312 38.487 -0.189 0.000 0.979 1003 N HN 0.148 nan 8.380 nan 0.000 0.432 1004 L N -1.081 120.030 121.223 -0.187 0.000 2.446 1004 L HA 0.060 4.398 4.340 -0.003 0.000 0.219 1004 L C -0.030 176.538 176.870 -0.503 0.000 1.116 1004 L CA 0.537 55.196 54.840 -0.301 0.000 0.844 1004 L CB 0.098 41.983 42.059 -0.291 0.000 0.970 1004 L HN 0.065 nan 8.230 nan 0.000 0.457 1005 Y N 0.185 120.442 120.300 -0.071 0.000 2.470 1005 Y HA 0.284 4.834 4.550 0.001 0.000 0.352 1005 Y C -1.772 174.092 175.900 -0.061 0.000 0.967 1005 Y CA -2.447 55.621 58.100 -0.053 0.000 1.121 1005 Y CB -0.149 38.278 38.460 -0.055 0.000 1.149 1005 Y HN 0.011 nan 8.280 nan 0.000 0.641 1006 P HA 0.000 nan 4.420 nan 0.000 0.216 1006 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1006 P CB 0.000 31.684 31.700 -0.027 0.000 0.726