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 3o36_1_B DATA FIRST_RESID 823 DATA SEQUENCE SPNEDWCAVC QNGGELLCCE KCPKVFHLSC HVPTLTNFPS GEWICTFCRD DATA SEQUENCE LSKPEVEYDC DXXXXXXXKK KTEGLVKLTP IDKRKCERLL LFLYCHEMSL DATA SEQUENCE AFQDPVPLTV PDYYKIIKNP MDLSTIKKRL QEDYSMYSKP EDFVADFRLI DATA SEQUENCE FQNCAEFNEP DSEVANAGIK LENYFEELLK NLYP 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 823 S HA 0.000 nan 4.470 nan 0.000 0.327 823 S C 0.000 174.603 174.600 0.005 0.000 1.055 823 S CA 0.000 58.205 58.200 0.008 0.000 1.107 823 S CB 0.000 63.208 63.200 0.013 0.000 0.593 824 P HA 0.601 nan 4.420 nan 0.000 0.333 824 P C -0.758 176.533 177.300 -0.016 0.000 1.315 824 P CA -0.363 62.727 63.100 -0.016 0.000 0.746 824 P CB 0.519 32.200 31.700 -0.032 0.000 1.575 825 N N -1.946 116.731 118.700 -0.039 0.000 2.312 825 N HA 0.259 4.998 4.740 -0.002 0.000 0.296 825 N C -0.791 174.657 175.510 -0.104 0.000 1.193 825 N CA -0.710 52.312 53.050 -0.048 0.000 0.773 825 N CB 1.488 39.956 38.487 -0.032 0.000 1.435 825 N HN 0.334 nan 8.380 nan 0.000 0.484 826 E N -0.180 119.951 120.200 -0.115 0.000 2.410 826 E HA 0.026 4.375 4.350 -0.002 0.000 0.255 826 E C -0.104 176.315 176.600 -0.302 0.000 1.194 826 E CA -0.049 56.245 56.400 -0.176 0.000 0.955 826 E CB 0.600 30.235 29.700 -0.108 0.000 0.988 826 E HN 0.528 nan 8.360 nan 0.000 0.461 827 D N 0.120 120.182 120.400 -0.565 0.000 2.305 827 D HA 0.002 4.641 4.640 -0.002 0.000 0.206 827 D C -0.255 175.520 176.300 -0.874 0.000 0.974 827 D CA 0.733 54.205 54.000 -0.880 0.000 0.871 827 D CB 0.341 40.259 40.800 -1.470 0.000 0.947 827 D HN 0.353 nan 8.370 nan 0.000 0.516 828 W N 0.501 121.764 121.300 -0.062 0.000 2.844 828 W HA 0.280 4.938 4.660 -0.002 0.000 0.340 828 W C 0.132 176.582 176.519 -0.116 0.000 1.093 828 W CA -1.694 55.611 57.345 -0.066 0.000 1.212 828 W CB 0.317 29.763 29.460 -0.022 0.000 1.422 828 W HN -0.297 nan 8.180 nan 0.000 0.515 829 C N 2.805 122.153 119.300 0.081 0.000 2.523 829 C HA 0.206 4.665 4.460 -0.002 0.000 0.406 829 C C 1.813 176.809 174.990 0.012 0.000 1.449 829 C CA 0.972 59.959 59.018 -0.053 0.000 1.588 829 C CB -0.630 27.113 27.740 0.004 0.000 2.514 829 C HN 0.794 nan 8.230 nan 0.000 0.606 830 A N 4.741 127.467 122.820 -0.158 0.000 2.076 830 A HA -0.040 4.279 4.320 -0.002 0.000 0.220 830 A C 1.879 179.557 177.584 0.156 0.000 1.160 830 A CA 2.277 54.290 52.037 -0.040 0.000 0.653 830 A CB -0.318 18.567 19.000 -0.191 0.000 0.801 830 A HN 0.909 nan 8.150 nan 0.000 0.455 831 V N -1.076 118.968 119.914 0.217 0.000 2.403 831 V HA -0.163 3.956 4.120 -0.002 0.000 0.239 831 V C 2.591 178.819 176.094 0.223 0.000 1.041 831 V CA 1.662 64.126 62.300 0.273 0.000 1.051 831 V CB -0.436 31.556 31.823 0.281 0.000 0.704 831 V HN 0.849 nan 8.190 nan 0.000 0.472 832 C N -0.999 118.428 119.300 0.213 0.000 2.780 832 C HA 0.242 4.701 4.460 -0.002 0.000 0.267 832 C C 1.289 176.362 174.990 0.139 0.000 1.266 832 C CA -0.296 58.826 59.018 0.174 0.000 1.709 832 C CB -0.101 27.743 27.740 0.174 0.000 1.975 832 C HN 0.651 nan 8.230 nan 0.000 0.582 833 Q N 0.579 120.472 119.800 0.156 0.000 2.416 833 Q HA -0.204 4.134 4.340 -0.002 0.000 0.235 833 Q C -0.639 175.432 176.000 0.119 0.000 0.773 833 Q CA 1.398 57.271 55.803 0.117 0.000 1.286 833 Q CB -2.473 26.260 28.738 -0.009 0.000 1.556 833 Q HN 0.909 nan 8.270 nan 0.000 0.650 834 N N -0.590 118.252 118.700 0.237 0.000 2.476 834 N HA 0.570 5.309 4.740 -0.002 0.000 0.275 834 N C 0.702 176.462 175.510 0.416 0.000 1.190 834 N CA 0.071 53.289 53.050 0.280 0.000 0.977 834 N CB 0.930 39.572 38.487 0.259 0.000 1.200 834 N HN 0.234 nan 8.380 nan 0.000 0.515 835 G N -1.324 107.705 108.800 0.383 0.000 2.641 835 G HA2 0.672 4.631 3.960 -0.002 0.000 0.239 835 G HA3 0.672 4.631 3.960 -0.002 0.000 0.239 835 G C 0.097 175.178 174.900 0.302 0.000 1.402 835 G CA 0.003 45.292 45.100 0.316 0.000 1.046 835 G HN 0.836 nan 8.290 nan 0.000 0.565 836 G N -1.285 107.625 108.800 0.183 0.000 2.416 836 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.203 836 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.203 836 G C -0.396 174.579 174.900 0.124 0.000 1.227 836 G CA -0.202 45.006 45.100 0.179 0.000 1.041 836 G HN 0.737 nan 8.290 nan 0.000 0.546 837 E N 0.771 121.078 120.200 0.179 0.000 2.217 837 E HA 0.454 4.803 4.350 -0.002 0.000 0.279 837 E C -0.186 176.581 176.600 0.278 0.000 1.068 837 E CA 0.216 56.714 56.400 0.163 0.000 0.882 837 E CB 0.785 30.614 29.700 0.214 0.000 1.039 837 E HN 0.431 nan 8.360 nan 0.000 0.418 838 L N 3.348 124.660 121.223 0.149 0.000 2.370 838 L HA 0.444 4.782 4.340 -0.002 0.000 0.266 838 L C -0.278 176.681 176.870 0.149 0.000 1.002 838 L CA -0.998 53.876 54.840 0.058 0.000 0.818 838 L CB 1.519 43.503 42.059 -0.124 0.000 1.325 838 L HN 0.339 nan 8.230 nan 0.000 0.418 839 L N 1.677 122.871 121.223 -0.049 0.000 2.305 839 L HA 0.339 4.678 4.340 -0.002 0.000 0.281 839 L C -0.781 176.039 176.870 -0.084 0.000 1.085 839 L CA -0.277 54.388 54.840 -0.291 0.000 0.813 839 L CB 1.075 42.548 42.059 -0.976 0.000 1.157 839 L HN 0.612 nan 8.230 nan 0.000 0.436 840 C N 2.865 122.191 119.300 0.044 0.000 2.281 840 C HA 0.296 4.755 4.460 -0.002 0.000 0.325 840 C C 0.590 175.853 174.990 0.456 0.000 1.282 840 C CA -1.240 57.898 59.018 0.200 0.000 1.640 840 C CB 0.600 28.402 27.740 0.103 0.000 2.288 840 C HN 0.905 nan 8.230 nan 0.000 0.507 841 C N 4.197 123.812 119.300 0.525 0.000 2.644 841 C HA 0.143 4.602 4.460 -0.002 0.000 0.417 841 C C 1.678 176.802 174.990 0.224 0.000 1.304 841 C CA 0.138 59.408 59.018 0.420 0.000 2.035 841 C CB -0.118 27.810 27.740 0.312 0.000 2.673 841 C HN 0.934 nan 8.230 nan 0.000 0.602 842 E N 2.172 122.462 120.200 0.149 0.000 2.385 842 E HA -0.024 4.325 4.350 -0.002 0.000 0.194 842 E C 1.319 177.955 176.600 0.060 0.000 1.013 842 E CA 0.591 57.049 56.400 0.097 0.000 0.866 842 E CB 0.107 29.855 29.700 0.081 0.000 0.832 842 E HN 0.636 nan 8.360 nan 0.000 0.500 843 K N 0.313 120.743 120.400 0.049 0.000 2.354 843 K HA 0.103 4.422 4.320 -0.002 0.000 0.194 843 K C 1.251 177.886 176.600 0.058 0.000 1.045 843 K CA 0.270 56.581 56.287 0.040 0.000 1.026 843 K CB 0.457 32.969 32.500 0.019 0.000 0.866 843 K HN 0.198 nan 8.250 nan 0.000 0.530 844 C N -1.985 117.366 119.300 0.085 0.000 3.236 844 C HA 0.552 5.010 4.460 -0.002 0.000 0.312 844 C C -2.086 172.957 174.990 0.088 0.000 1.374 844 C CA -1.714 57.357 59.018 0.088 0.000 1.455 844 C CB 1.693 29.503 27.740 0.116 0.000 1.834 844 C HN -0.083 nan 8.230 nan 0.000 0.460 845 P HA -0.002 nan 4.420 nan 0.000 0.221 845 P C -0.035 177.271 177.300 0.010 0.000 1.150 845 P CA 1.089 64.205 63.100 0.027 0.000 0.800 845 P CB 0.016 31.720 31.700 0.007 0.000 0.787 846 K N 0.391 120.806 120.400 0.024 0.000 2.518 846 K HA 0.181 4.500 4.320 -0.002 0.000 0.276 846 K C 0.177 176.677 176.600 -0.165 0.000 0.974 846 K CA 0.273 56.493 56.287 -0.111 0.000 0.986 846 K CB 0.243 32.704 32.500 -0.065 0.000 0.901 846 K HN -0.057 nan 8.250 nan 0.000 0.497 847 V N -0.373 119.280 119.914 -0.435 0.000 2.962 847 V HA 0.751 4.870 4.120 -0.002 0.000 0.313 847 V C -0.999 174.733 176.094 -0.602 0.000 1.099 847 V CA -1.085 61.039 62.300 -0.294 0.000 0.971 847 V CB 1.192 32.907 31.823 -0.180 0.000 1.028 847 V HN 0.620 nan 8.190 nan 0.000 0.430 848 F N -0.080 119.839 119.950 -0.052 0.000 2.613 848 F HA 0.636 5.162 4.527 -0.002 0.000 0.310 848 F C 0.035 175.712 175.800 -0.205 0.000 1.085 848 F CA -0.684 57.272 58.000 -0.074 0.000 0.945 848 F CB 1.808 40.839 39.000 0.052 0.000 1.298 848 F HN 0.657 nan 8.300 nan 0.000 0.455 849 H N 1.377 120.533 119.070 0.143 0.000 2.547 849 H HA 0.303 4.858 4.556 -0.002 0.000 0.362 849 H C 1.052 176.321 175.328 -0.097 0.000 1.181 849 H CA -0.341 55.716 56.048 0.015 0.000 1.376 849 H CB 1.088 30.870 29.762 0.033 0.000 1.488 849 H HN 0.586 nan 8.280 nan 0.000 0.583 850 L N 0.654 121.806 121.223 -0.119 0.000 2.043 850 L HA -0.239 4.100 4.340 -0.002 0.000 0.212 850 L C 2.062 178.847 176.870 -0.142 0.000 1.075 850 L CA 1.933 56.601 54.840 -0.286 0.000 0.752 850 L CB -0.487 41.338 42.059 -0.390 0.000 0.891 850 L HN 0.650 nan 8.230 nan 0.000 0.432 851 S N -2.906 112.754 115.700 -0.067 0.000 2.575 851 S HA -0.013 4.456 4.470 -0.002 0.000 0.215 851 S C 1.706 176.260 174.600 -0.077 0.000 0.966 851 S CA -0.053 58.102 58.200 -0.074 0.000 0.911 851 S CB -0.314 62.846 63.200 -0.066 0.000 0.780 851 S HN 0.367 nan 8.310 nan 0.000 0.514 852 C N 0.906 120.205 119.300 -0.000 0.000 2.512 852 C HA 0.311 4.770 4.460 -0.002 0.000 0.276 852 C C 1.366 176.305 174.990 -0.084 0.000 1.368 852 C CA -0.213 58.797 59.018 -0.013 0.000 1.755 852 C CB -1.367 26.487 27.740 0.190 0.000 2.008 852 C HN 0.771 nan 8.230 nan 0.000 0.511 853 H N 0.064 119.033 119.070 -0.168 0.000 2.757 853 H HA 0.368 4.923 4.556 -0.002 0.000 0.370 853 H C -0.640 174.470 175.328 -0.364 0.000 1.172 853 H CA 0.842 56.658 56.048 -0.386 0.000 1.426 853 H CB 0.568 30.066 29.762 -0.441 0.000 1.438 853 H HN 0.014 nan 8.280 nan 0.000 0.612 854 V N 7.038 126.313 119.914 -1.065 0.000 2.443 854 V HA 0.296 4.415 4.120 -0.002 0.000 0.293 854 V C -2.172 173.492 176.094 -0.718 0.000 1.021 854 V CA -1.571 60.347 62.300 -0.636 0.000 0.848 854 V CB 1.505 33.089 31.823 -0.399 0.000 0.998 854 V HN 0.833 nan 8.190 nan 0.000 0.424 855 P HA 0.189 nan 4.420 nan 0.000 0.276 855 P C -0.074 177.151 177.300 -0.125 0.000 1.252 855 P CA -0.140 62.871 63.100 -0.149 0.000 0.802 855 P CB 0.726 32.420 31.700 -0.011 0.000 1.035 856 T N 1.771 116.264 114.554 -0.103 0.000 2.901 856 T HA 0.215 4.564 4.350 -0.002 0.000 0.301 856 T C 0.330 174.974 174.700 -0.095 0.000 1.012 856 T CA 0.319 62.359 62.100 -0.099 0.000 1.135 856 T CB -0.291 68.524 68.868 -0.088 0.000 0.936 856 T HN 0.149 nan 8.240 nan 0.000 0.539 857 L N 3.134 124.266 121.223 -0.152 0.000 2.325 857 L HA 0.344 4.683 4.340 -0.002 0.000 0.279 857 L C 1.692 178.463 176.870 -0.166 0.000 1.054 857 L CA 0.210 54.944 54.840 -0.177 0.000 0.804 857 L CB 1.360 43.227 42.059 -0.319 0.000 1.200 857 L HN 0.683 nan 8.230 nan 0.000 0.436 858 T N 0.764 115.253 114.554 -0.109 0.000 2.937 858 T HA 0.149 4.498 4.350 -0.002 0.000 0.260 858 T C 0.507 175.150 174.700 -0.094 0.000 1.051 858 T CA 0.840 62.891 62.100 -0.081 0.000 1.141 858 T CB -0.075 68.772 68.868 -0.035 0.000 0.879 858 T HN 0.501 nan 8.240 nan 0.000 0.459 859 N N -0.306 118.327 118.700 -0.112 0.000 2.525 859 N HA 0.381 5.120 4.740 -0.002 0.000 0.270 859 N C -1.527 173.887 175.510 -0.161 0.000 1.321 859 N CA -0.651 52.357 53.050 -0.071 0.000 0.797 859 N CB 1.128 39.625 38.487 0.016 0.000 1.529 859 N HN 0.028 nan 8.380 nan 0.000 0.491 860 F N 1.915 121.798 119.950 -0.111 0.000 2.495 860 F HA 0.239 4.765 4.527 -0.002 0.000 0.365 860 F C -1.073 174.660 175.800 -0.112 0.000 1.090 860 F CA -0.813 57.090 58.000 -0.161 0.000 1.235 860 F CB 0.101 39.018 39.000 -0.139 0.000 1.119 860 F HN 0.158 nan 8.300 nan 0.000 0.562 861 P HA 0.058 nan 4.420 nan 0.000 0.272 861 P C 0.170 177.525 177.300 0.091 0.000 1.223 861 P CA -0.150 62.989 63.100 0.066 0.000 0.784 861 P CB 1.261 33.027 31.700 0.110 0.000 0.923 862 S N 1.248 116.997 115.700 0.083 0.000 2.377 862 S HA 0.084 4.553 4.470 -0.002 0.000 0.223 862 S C 1.247 175.889 174.600 0.071 0.000 1.030 862 S CA 0.725 58.964 58.200 0.065 0.000 0.970 862 S CB -0.819 62.412 63.200 0.051 0.000 0.830 862 S HN 0.665 nan 8.310 nan 0.000 0.473 863 G N 0.821 109.675 108.800 0.089 0.000 2.890 863 G HA2 0.465 4.424 3.960 -0.002 0.000 0.189 863 G HA3 0.465 4.424 3.960 -0.002 0.000 0.189 863 G C -0.851 174.130 174.900 0.134 0.000 1.342 863 G CA -0.809 44.345 45.100 0.091 0.000 1.026 863 G HN 0.450 nan 8.290 nan 0.000 0.579 864 E N -0.863 119.409 120.200 0.119 0.000 2.568 864 E HA 0.034 4.382 4.350 -0.002 0.000 0.262 864 E C -1.359 175.380 176.600 0.232 0.000 0.961 864 E CA -0.025 56.459 56.400 0.141 0.000 0.945 864 E CB 0.432 30.180 29.700 0.080 0.000 0.924 864 E HN 0.360 nan 8.360 nan 0.000 0.467 865 W N 5.484 126.813 121.300 0.049 0.000 2.957 865 W HA 0.496 5.155 4.660 -0.002 0.000 0.336 865 W C -1.658 174.903 176.519 0.071 0.000 1.087 865 W CA -0.538 56.846 57.345 0.065 0.000 1.235 865 W CB 0.991 30.479 29.460 0.046 0.000 1.399 865 W HN 0.396 nan 8.180 nan 0.000 0.480 866 I N 6.933 127.044 120.570 -0.765 0.000 2.498 866 I HA 0.280 4.449 4.170 -0.002 0.000 0.290 866 I C 0.568 175.947 176.117 -1.231 0.000 1.032 866 I CA -1.007 59.878 61.300 -0.691 0.000 1.073 866 I CB 1.228 39.032 38.000 -0.327 0.000 1.251 866 I HN 0.579 nan 8.210 nan 0.000 0.426 867 C N 2.493 121.207 119.300 -0.977 0.000 2.639 867 C HA 0.245 4.704 4.460 -0.002 0.000 0.360 867 C C 1.912 176.771 174.990 -0.218 0.000 1.351 867 C CA -0.084 58.490 59.018 -0.740 0.000 2.408 867 C CB 0.663 28.343 27.740 -0.100 0.000 2.517 867 C HN 0.912 nan 8.230 nan 0.000 0.696 868 T N 0.899 115.411 114.554 -0.071 0.000 2.881 868 T HA -0.064 4.285 4.350 -0.002 0.000 0.270 868 T C 1.144 175.725 174.700 -0.198 0.000 1.068 868 T CA 2.019 64.019 62.100 -0.167 0.000 1.131 868 T CB -0.409 68.193 68.868 -0.444 0.000 0.871 868 T HN 0.696 nan 8.240 nan 0.000 0.479 869 F N 0.470 120.360 119.950 -0.100 0.000 2.206 869 F HA 0.023 4.548 4.527 -0.003 0.000 0.298 869 F C 2.563 178.343 175.800 -0.034 0.000 1.090 869 F CA -0.017 57.915 58.000 -0.113 0.000 1.323 869 F CB -0.784 38.153 39.000 -0.105 0.000 1.028 869 F HN 0.241 nan 8.300 nan 0.000 0.492 870 C N -1.282 118.103 119.300 0.143 0.000 2.551 870 C HA 0.151 4.610 4.460 -0.002 0.000 0.277 870 C C 1.456 176.440 174.990 -0.010 0.000 1.349 870 C CA -0.561 58.494 59.018 0.062 0.000 1.750 870 C CB -0.813 26.950 27.740 0.038 0.000 2.058 870 C HN 0.125 nan 8.230 nan 0.000 0.518 871 R N 2.357 122.821 120.500 -0.059 0.000 2.522 871 R HA 0.071 4.410 4.340 -0.002 0.000 0.284 871 R C -0.440 175.820 176.300 -0.066 0.000 1.032 871 R CA 0.216 56.256 56.100 -0.100 0.000 1.049 871 R CB 0.110 30.314 30.300 -0.161 0.000 0.956 871 R HN 0.387 nan 8.270 nan 0.000 0.422 872 D N 3.049 123.407 120.400 -0.070 0.000 2.493 872 D HA -0.086 4.553 4.640 -0.002 0.000 0.240 872 D C 1.054 177.321 176.300 -0.055 0.000 1.142 872 D CA 0.235 54.205 54.000 -0.050 0.000 0.872 872 D CB 0.755 41.525 40.800 -0.051 0.000 1.173 872 D HN 0.490 nan 8.370 nan 0.000 0.467 873 L N 2.433 123.634 121.223 -0.037 0.000 2.179 873 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 873 L C 2.250 179.099 176.870 -0.035 0.000 1.096 873 L CA 0.514 55.333 54.840 -0.036 0.000 0.779 873 L CB -0.225 41.816 42.059 -0.030 0.000 0.922 873 L HN 0.407 nan 8.230 nan 0.000 0.443 874 S N -0.675 115.005 115.700 -0.033 0.000 2.348 874 S HA 0.032 4.501 4.470 -0.002 0.000 0.219 874 S C 0.637 175.217 174.600 -0.033 0.000 1.033 874 S CA 0.985 59.169 58.200 -0.027 0.000 0.974 874 S CB 0.139 63.326 63.200 -0.023 0.000 0.868 874 S HN 0.192 nan 8.310 nan 0.000 0.459 875 K N 1.757 122.132 120.400 -0.042 0.000 2.687 875 K HA 0.378 4.697 4.320 -0.002 0.000 0.197 875 K C -3.188 173.371 176.600 -0.069 0.000 1.049 875 K CA -2.039 54.219 56.287 -0.048 0.000 1.030 875 K CB 1.124 33.602 32.500 -0.037 0.000 1.261 875 K HN 0.082 nan 8.250 nan 0.000 0.565 876 P HA -0.033 nan 4.420 nan 0.000 0.260 876 P C 0.363 177.583 177.300 -0.133 0.000 1.172 876 P CA 0.375 63.389 63.100 -0.143 0.000 0.760 876 P CB 0.671 32.250 31.700 -0.201 0.000 0.773 877 E N 1.396 121.516 120.200 -0.133 0.000 2.208 877 E HA -0.036 4.313 4.350 -0.002 0.000 0.193 877 E C 0.760 177.293 176.600 -0.111 0.000 0.988 877 E CA 0.716 57.055 56.400 -0.103 0.000 0.828 877 E CB -0.036 29.613 29.700 -0.086 0.000 0.763 877 E HN 0.383 nan 8.360 nan 0.000 0.478 878 V N -2.227 117.581 119.914 -0.175 0.000 3.078 878 V HA 0.481 4.599 4.120 -0.002 0.000 0.311 878 V C -0.862 175.070 176.094 -0.270 0.000 1.138 878 V CA -1.208 60.996 62.300 -0.160 0.000 1.007 878 V CB 2.243 33.999 31.823 -0.110 0.000 1.045 878 V HN -0.055 nan 8.190 nan 0.000 0.432 879 E N 1.441 121.543 120.200 -0.165 0.000 2.166 879 E HA 0.497 4.846 4.350 -0.002 0.000 0.275 879 E C -1.652 174.926 176.600 -0.036 0.000 0.941 879 E CA -0.760 55.534 56.400 -0.177 0.000 0.784 879 E CB 1.339 30.996 29.700 -0.071 0.000 1.115 879 E HN 0.727 nan 8.360 nan 0.000 0.399 880 Y N 2.705 123.033 120.300 0.046 0.000 2.309 880 Y HA 0.024 4.572 4.550 -0.003 0.000 0.327 880 Y C 1.266 177.194 175.900 0.046 0.000 1.172 880 Y CA -0.855 57.294 58.100 0.082 0.000 1.280 880 Y CB 0.680 39.199 38.460 0.098 0.000 1.234 880 Y HN 0.674 nan 8.280 nan 0.000 0.512 881 D N -0.242 120.282 120.400 0.208 0.000 2.158 881 D HA -0.256 4.383 4.640 -0.002 0.000 0.197 881 D C 1.805 178.153 176.300 0.081 0.000 0.995 881 D CA 1.903 55.966 54.000 0.104 0.000 0.846 881 D CB -0.986 39.849 40.800 0.059 0.000 0.941 881 D HN 0.581 nan 8.370 nan 0.000 0.456 882 C N -0.598 118.758 119.300 0.093 0.000 2.419 882 C HA 0.011 4.469 4.460 -0.002 0.000 0.283 882 C C 0.873 175.900 174.990 0.061 0.000 1.373 882 C CA -0.418 58.636 59.018 0.061 0.000 1.781 882 C CB -0.794 26.977 27.740 0.050 0.000 1.886 882 C HN 0.130 nan 8.230 nan 0.000 0.520 892 K N 2.723 123.139 120.400 0.028 0.000 2.144 892 K HA 0.162 4.481 4.320 -0.002 0.000 0.270 892 K C -0.552 176.069 176.600 0.035 0.000 1.005 892 K CA -0.214 56.091 56.287 0.031 0.000 0.932 892 K CB 0.687 33.210 32.500 0.038 0.000 1.021 892 K HN 0.035 nan 8.250 nan 0.000 0.462 893 K N 3.106 123.525 120.400 0.032 0.000 2.315 893 K HA 0.068 4.387 4.320 -0.002 0.000 0.291 893 K C -0.553 176.075 176.600 0.047 0.000 1.074 893 K CA 0.043 56.350 56.287 0.034 0.000 0.936 893 K CB 0.496 33.012 32.500 0.027 0.000 1.049 893 K HN 0.579 nan 8.250 nan 0.000 0.471 894 T N 3.493 118.086 114.554 0.065 0.000 2.831 894 T HA -0.003 4.345 4.350 -0.002 0.000 0.291 894 T C 0.522 175.265 174.700 0.071 0.000 0.981 894 T CA 0.223 62.379 62.100 0.093 0.000 1.174 894 T CB 0.338 69.299 68.868 0.156 0.000 0.929 894 T HN 0.322 nan 8.240 nan 0.000 0.532 895 E N 1.440 121.675 120.200 0.057 0.000 2.319 895 E HA 0.423 4.772 4.350 -0.002 0.000 0.268 895 E C 1.132 177.756 176.600 0.040 0.000 1.050 895 E CA -0.460 55.965 56.400 0.040 0.000 0.878 895 E CB 0.742 30.458 29.700 0.027 0.000 1.066 895 E HN 0.879 nan 8.360 nan 0.000 0.406 896 G N 1.958 110.778 108.800 0.033 0.000 2.390 896 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.299 896 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.299 896 G C -0.536 174.387 174.900 0.039 0.000 1.002 896 G CA 0.579 45.696 45.100 0.029 0.000 0.979 896 G HN 0.216 nan 8.290 nan 0.000 0.513 897 L N -0.268 120.988 121.223 0.055 0.000 2.516 897 L HA 0.644 4.982 4.340 -0.002 0.000 0.267 897 L C -0.457 176.457 176.870 0.074 0.000 0.957 897 L CA -0.924 53.960 54.840 0.073 0.000 0.860 897 L CB 2.389 44.517 42.059 0.115 0.000 1.265 897 L HN 0.066 nan 8.230 nan 0.000 0.403 898 V N 5.144 125.099 119.914 0.069 0.000 2.350 898 V HA 0.556 4.675 4.120 -0.002 0.000 0.276 898 V C 0.006 176.149 176.094 0.082 0.000 1.028 898 V CA -0.560 61.780 62.300 0.066 0.000 0.860 898 V CB 1.253 33.108 31.823 0.054 0.000 0.990 898 V HN 0.725 nan 8.190 nan 0.000 0.453 899 K N 3.875 124.324 120.400 0.083 0.000 2.350 899 K HA 0.674 4.993 4.320 -0.002 0.000 0.241 899 K C -0.807 175.857 176.600 0.108 0.000 0.994 899 K CA -0.952 55.393 56.287 0.096 0.000 0.839 899 K CB 2.225 34.767 32.500 0.069 0.000 1.244 899 K HN 0.426 nan 8.250 nan 0.000 0.443 900 L N 1.912 123.224 121.223 0.148 0.000 2.483 900 L HA 0.029 4.368 4.340 -0.002 0.000 0.276 900 L C 0.927 177.874 176.870 0.128 0.000 1.213 900 L CA 0.025 54.968 54.840 0.172 0.000 0.843 900 L CB 0.183 42.396 42.059 0.257 0.000 1.107 900 L HN 0.802 nan 8.230 nan 0.000 0.487 901 T N -0.381 114.247 114.554 0.123 0.000 2.900 901 T HA 0.123 4.472 4.350 -0.002 0.000 0.307 901 T C -1.817 172.939 174.700 0.092 0.000 1.065 901 T CA -1.449 60.706 62.100 0.091 0.000 1.105 901 T CB 1.023 69.943 68.868 0.086 0.000 0.979 901 T HN 0.384 nan 8.240 nan 0.000 0.544 902 P HA -0.024 nan 4.420 nan 0.000 0.218 902 P C 1.368 178.697 177.300 0.048 0.000 1.148 902 P CA 0.503 63.629 63.100 0.044 0.000 0.822 902 P CB -0.095 31.615 31.700 0.016 0.000 0.784 903 I N -0.113 120.488 120.570 0.051 0.000 2.226 903 I HA -0.220 3.948 4.170 -0.002 0.000 0.245 903 I C 1.790 177.959 176.117 0.085 0.000 1.100 903 I CA 1.735 63.062 61.300 0.045 0.000 1.374 903 I CB -1.030 36.992 38.000 0.037 0.000 1.057 903 I HN -0.048 nan 8.210 nan 0.000 0.413 904 D N 0.093 120.588 120.400 0.158 0.000 2.183 904 D HA -0.186 4.453 4.640 -0.002 0.000 0.203 904 D C 2.134 178.582 176.300 0.247 0.000 0.969 904 D CA 0.801 54.976 54.000 0.292 0.000 0.842 904 D CB -0.085 40.947 40.800 0.386 0.000 0.957 904 D HN 0.371 nan 8.370 nan 0.000 0.484 905 K N 1.237 121.733 120.400 0.159 0.000 2.057 905 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 905 K C 2.078 178.692 176.600 0.023 0.000 1.050 905 K CA 0.787 57.128 56.287 0.091 0.000 0.935 905 K CB 0.199 32.753 32.500 0.089 0.000 0.715 905 K HN -0.054 nan 8.250 nan 0.000 0.439 906 R N 0.456 120.974 120.500 0.031 0.000 2.115 906 R HA -0.055 4.284 4.340 -0.002 0.000 0.230 906 R C 2.248 178.546 176.300 -0.003 0.000 1.111 906 R CA 1.300 57.403 56.100 0.005 0.000 0.976 906 R CB -0.031 30.266 30.300 -0.005 0.000 0.870 906 R HN 0.184 nan 8.270 nan 0.000 0.445 907 K N -0.036 120.376 120.400 0.021 0.000 2.097 907 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 907 K C 2.233 178.836 176.600 0.005 0.000 1.050 907 K CA 1.158 57.461 56.287 0.026 0.000 0.938 907 K CB -0.258 32.267 32.500 0.042 0.000 0.718 907 K HN 0.178 nan 8.250 nan 0.000 0.442 908 C N 1.805 121.017 119.300 -0.148 0.000 2.440 908 C HA -0.053 4.406 4.460 -0.002 0.000 0.278 908 C C 2.185 177.124 174.990 -0.086 0.000 1.295 908 C CA 0.857 59.652 59.018 -0.372 0.000 1.738 908 C CB -0.606 26.549 27.740 -0.975 0.000 1.987 908 C HN 0.428 nan 8.230 nan 0.000 0.492 909 E N -0.089 120.070 120.200 -0.068 0.000 2.110 909 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 909 E C 2.391 178.944 176.600 -0.078 0.000 0.988 909 E CA 1.015 57.378 56.400 -0.062 0.000 0.804 909 E CB -0.246 29.407 29.700 -0.079 0.000 0.745 909 E HN 0.602 nan 8.360 nan 0.000 0.458 910 R N 0.739 121.216 120.500 -0.037 0.000 2.075 910 R HA -0.081 4.258 4.340 -0.002 0.000 0.232 910 R C 2.356 178.800 176.300 0.240 0.000 1.126 910 R CA 0.744 56.844 56.100 0.000 0.000 0.963 910 R CB -0.096 30.274 30.300 0.117 0.000 0.858 910 R HN 0.135 nan 8.270 nan 0.000 0.435 911 L N 0.561 121.929 121.223 0.241 0.000 2.012 911 L HA -0.229 4.109 4.340 -0.002 0.000 0.210 911 L C 2.402 179.484 176.870 0.353 0.000 1.073 911 L CA 1.290 56.292 54.840 0.271 0.000 0.748 911 L CB -0.386 41.705 42.059 0.054 0.000 0.891 911 L HN 0.280 nan 8.230 nan 0.000 0.431 912 L N -0.817 120.620 121.223 0.356 0.000 2.017 912 L HA -0.276 4.062 4.340 -0.002 0.000 0.208 912 L C 2.545 179.684 176.870 0.448 0.000 1.073 912 L CA 1.255 56.361 54.840 0.443 0.000 0.745 912 L CB -0.421 41.853 42.059 0.360 0.000 0.894 912 L HN 0.287 nan 8.230 nan 0.000 0.432 913 L N -1.378 119.970 121.223 0.209 0.000 2.042 913 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 913 L C 2.620 179.758 176.870 0.446 0.000 1.076 913 L CA 1.502 56.393 54.840 0.085 0.000 0.749 913 L CB -0.270 41.406 42.059 -0.638 0.000 0.893 913 L HN 0.141 nan 8.230 nan 0.000 0.432 914 F N -0.028 120.272 119.950 0.583 0.000 2.095 914 F HA -0.278 4.248 4.527 -0.002 0.000 0.298 914 F C 2.380 178.555 175.800 0.625 0.000 1.104 914 F CA 1.417 59.816 58.000 0.665 0.000 1.232 914 F CB -0.549 38.721 39.000 0.449 0.000 0.987 914 F HN -0.017 nan 8.300 nan 0.000 0.475 915 L N -2.024 119.621 121.223 0.704 0.000 2.056 915 L HA -0.256 4.083 4.340 -0.002 0.000 0.207 915 L C 2.338 179.480 176.870 0.453 0.000 1.078 915 L CA 1.339 56.513 54.840 0.557 0.000 0.749 915 L CB -0.980 41.324 42.059 0.408 0.000 0.901 915 L HN 0.117 nan 8.230 nan 0.000 0.433 916 Y N -0.468 120.068 120.300 0.393 0.000 2.256 916 Y HA -0.255 4.294 4.550 -0.002 0.000 0.288 916 Y C 2.628 178.725 175.900 0.329 0.000 1.155 916 Y CA 1.270 59.556 58.100 0.311 0.000 1.203 916 Y CB -0.528 38.074 38.460 0.236 0.000 0.980 916 Y HN 0.232 nan 8.280 nan 0.000 0.530 917 C N -1.042 118.595 119.300 0.561 0.000 2.626 917 C HA 0.013 4.472 4.460 -0.002 0.000 0.266 917 C C 0.941 176.134 174.990 0.339 0.000 1.317 917 C CA -0.230 59.058 59.018 0.449 0.000 1.716 917 C CB -1.667 26.380 27.740 0.511 0.000 1.819 917 C HN 0.308 nan 8.230 nan 0.000 0.578 918 H N 1.740 120.972 119.070 0.270 0.000 2.580 918 H HA 0.102 4.658 4.556 -0.001 0.000 0.322 918 H C 1.116 176.510 175.328 0.109 0.000 1.082 918 H CA 0.425 56.539 56.048 0.111 0.000 1.383 918 H CB 0.877 30.657 29.762 0.029 0.000 1.450 918 H HN 0.547 nan 8.280 nan 0.000 0.505 919 E N 3.602 123.805 120.200 0.005 0.000 2.265 919 E HA -0.141 4.208 4.350 -0.002 0.000 0.196 919 E C 0.893 177.635 176.600 0.236 0.000 0.996 919 E CA 0.830 57.290 56.400 0.099 0.000 0.832 919 E CB 0.119 29.809 29.700 -0.016 0.000 0.756 919 E HN 0.436 nan 8.360 nan 0.000 0.491 920 M N 1.414 121.309 119.600 0.492 0.000 2.618 920 M HA 0.068 4.546 4.480 -0.002 0.000 0.240 920 M C 1.687 178.223 176.300 0.393 0.000 1.123 920 M CA 0.727 56.247 55.300 0.367 0.000 1.060 920 M CB -0.115 32.669 32.600 0.306 0.000 1.535 920 M HN 0.261 nan 8.290 nan 0.000 0.507 921 S N -0.931 114.991 115.700 0.371 0.000 2.535 921 S HA 0.116 4.585 4.470 -0.002 0.000 0.214 921 S C 1.729 176.460 174.600 0.218 0.000 0.980 921 S CA -0.169 58.270 58.200 0.399 0.000 0.907 921 S CB -0.345 63.033 63.200 0.296 0.000 0.790 921 S HN 0.447 nan 8.310 nan 0.000 0.510 922 L N 1.384 122.676 121.223 0.114 0.000 2.034 922 L HA -0.194 4.144 4.340 -0.002 0.000 0.217 922 L C 3.000 179.789 176.870 -0.135 0.000 1.077 922 L CA 1.771 56.619 54.840 0.013 0.000 0.769 922 L CB -0.861 41.202 42.059 0.007 0.000 0.890 922 L HN 0.541 nan 8.230 nan 0.000 0.435 923 A N -1.401 121.187 122.820 -0.387 0.000 2.235 923 A HA -0.017 4.302 4.320 -0.002 0.000 0.208 923 A C 1.370 178.494 177.584 -0.767 0.000 1.172 923 A CA 0.782 52.432 52.037 -0.644 0.000 0.786 923 A CB -0.438 18.047 19.000 -0.859 0.000 0.804 923 A HN 0.433 nan 8.150 nan 0.000 0.479 924 F N -1.294 118.642 119.950 -0.022 0.000 2.706 924 F HA 0.199 4.726 4.527 -0.001 0.000 0.313 924 F C 1.987 177.725 175.800 -0.103 0.000 1.096 924 F CA -0.294 57.667 58.000 -0.066 0.000 1.219 924 F CB -0.111 38.857 39.000 -0.053 0.000 1.051 924 F HN 0.162 nan 8.300 nan 0.000 0.568 925 Q N 0.184 120.000 119.800 0.026 0.000 2.123 925 Q HA -0.032 4.307 4.340 -0.002 0.000 0.199 925 Q C -0.019 176.018 176.000 0.062 0.000 0.966 925 Q CA 1.017 56.816 55.803 -0.006 0.000 0.845 925 Q CB 0.192 29.000 28.738 0.115 0.000 0.907 925 Q HN 0.253 nan 8.270 nan 0.000 0.439 926 D N -0.431 119.991 120.400 0.037 0.000 2.423 926 D HA 0.332 4.971 4.640 -0.002 0.000 0.235 926 D C -2.562 173.738 176.300 -0.001 0.000 1.011 926 D CA -1.820 52.201 54.000 0.034 0.000 0.963 926 D CB 1.452 42.271 40.800 0.033 0.000 1.349 926 D HN -0.233 nan 8.370 nan 0.000 0.508 927 P HA -0.004 nan 4.420 nan 0.000 0.266 927 P C -0.228 177.056 177.300 -0.026 0.000 1.195 927 P CA -0.187 62.929 63.100 0.027 0.000 0.768 927 P CB 0.535 32.271 31.700 0.060 0.000 0.838 928 V N 5.863 125.708 119.914 -0.114 0.000 2.599 928 V HA 0.023 4.142 4.120 -0.002 0.000 0.300 928 V C -1.728 174.311 176.094 -0.091 0.000 1.034 928 V CA -0.809 61.291 62.300 -0.334 0.000 1.115 928 V CB -0.376 30.799 31.823 -1.080 0.000 0.934 928 V HN 0.609 nan 8.190 nan 0.000 0.485 929 P HA 0.076 nan 4.420 nan 0.000 0.269 929 P C 0.584 177.930 177.300 0.078 0.000 1.215 929 P CA -0.392 62.707 63.100 -0.002 0.000 0.780 929 P CB 0.512 32.191 31.700 -0.035 0.000 0.898 930 L N 2.079 123.369 121.223 0.112 0.000 2.275 930 L HA -0.108 4.231 4.340 -0.002 0.000 0.215 930 L C 2.145 179.078 176.870 0.105 0.000 1.119 930 L CA 2.010 56.942 54.840 0.153 0.000 0.790 930 L CB -1.578 40.524 42.059 0.073 0.000 0.919 930 L HN 0.474 nan 8.230 nan 0.000 0.443 931 T N -4.655 109.932 114.554 0.056 0.000 3.051 931 T HA -0.023 4.326 4.350 -0.002 0.000 0.269 931 T C 0.852 175.583 174.700 0.051 0.000 1.127 931 T CA 0.052 62.179 62.100 0.044 0.000 1.107 931 T CB -0.636 68.246 68.868 0.023 0.000 0.898 931 T HN -0.032 nan 8.240 nan 0.000 0.517 932 V N 4.188 124.124 119.914 0.038 0.000 2.397 932 V HA 0.217 4.335 4.120 -0.002 0.000 0.262 932 V C -2.120 174.053 176.094 0.132 0.000 1.047 932 V CA -1.883 60.449 62.300 0.053 0.000 1.003 932 V CB 0.142 31.915 31.823 -0.083 0.000 1.037 932 V HN 0.300 nan 8.190 nan 0.000 0.480 933 P HA 0.003 nan 4.420 nan 0.000 0.255 933 P C 0.364 177.809 177.300 0.241 0.000 1.161 933 P CA 0.600 63.803 63.100 0.171 0.000 0.768 933 P CB 0.087 31.871 31.700 0.141 0.000 0.746 934 D N 0.352 120.862 120.400 0.184 0.000 3.059 934 D HA -0.292 4.346 4.640 -0.002 0.000 0.213 934 D C 0.851 177.245 176.300 0.157 0.000 1.144 934 D CA 0.968 55.074 54.000 0.176 0.000 0.975 934 D CB -1.617 39.287 40.800 0.173 0.000 1.125 934 D HN 0.487 nan 8.370 nan 0.000 0.412 935 Y N 0.313 120.569 120.300 -0.073 0.000 2.081 935 Y HA -0.313 4.235 4.550 -0.002 0.000 0.280 935 Y C 2.114 177.750 175.900 -0.440 0.000 1.163 935 Y CA 2.188 59.959 58.100 -0.547 0.000 1.135 935 Y CB -0.534 37.383 38.460 -0.905 0.000 0.970 935 Y HN 0.143 nan 8.280 nan 0.000 0.498 936 Y N 0.137 120.421 120.300 -0.026 0.000 2.616 936 Y HA -0.039 4.509 4.550 -0.003 0.000 0.296 936 Y C 2.079 177.937 175.900 -0.069 0.000 1.154 936 Y CA 0.879 58.944 58.100 -0.059 0.000 1.325 936 Y CB -0.229 38.254 38.460 0.039 0.000 1.007 936 Y HN 0.122 nan 8.280 nan 0.000 0.542 937 K N -0.430 120.003 120.400 0.054 0.000 2.186 937 K HA 0.041 4.360 4.320 -0.002 0.000 0.202 937 K C 1.611 178.207 176.600 -0.006 0.000 1.052 937 K CA 0.964 57.277 56.287 0.043 0.000 0.965 937 K CB 0.093 32.628 32.500 0.058 0.000 0.746 937 K HN 0.319 nan 8.250 nan 0.000 0.457 938 I N 0.866 121.401 120.570 -0.058 0.000 2.429 938 I HA -0.067 4.101 4.170 -0.002 0.000 0.247 938 I C 0.613 176.641 176.117 -0.148 0.000 1.099 938 I CA 0.318 61.581 61.300 -0.062 0.000 1.422 938 I CB 0.224 38.249 38.000 0.042 0.000 1.112 938 I HN -0.025 nan 8.210 nan 0.000 0.430 939 I N 2.864 123.217 120.570 -0.362 0.000 2.308 939 I HA 0.053 4.221 4.170 -0.002 0.000 0.293 939 I C 1.143 177.162 176.117 -0.164 0.000 1.078 939 I CA 0.204 61.285 61.300 -0.365 0.000 1.292 939 I CB 0.806 38.324 38.000 -0.803 0.000 1.423 939 I HN 0.176 nan 8.210 nan 0.000 0.493 940 K N 4.702 125.058 120.400 -0.073 0.000 2.103 940 K HA -0.054 4.265 4.320 -0.002 0.000 0.204 940 K C 0.198 176.807 176.600 0.015 0.000 1.052 940 K CA 1.086 57.366 56.287 -0.012 0.000 0.945 940 K CB -0.062 32.433 32.500 -0.009 0.000 0.722 940 K HN 0.514 nan 8.250 nan 0.000 0.443 941 N N 1.832 120.534 118.700 0.004 0.000 2.904 941 N HA 0.153 4.891 4.740 -0.002 0.000 0.257 941 N C -2.730 172.801 175.510 0.036 0.000 1.363 941 N CA -1.158 51.906 53.050 0.024 0.000 0.856 941 N CB 1.483 39.977 38.487 0.012 0.000 1.166 941 N HN 0.027 nan 8.380 nan 0.000 0.499 942 P HA 0.135 nan 4.420 nan 0.000 0.269 942 P C -0.674 176.678 177.300 0.087 0.000 1.215 942 P CA -0.270 62.915 63.100 0.142 0.000 0.780 942 P CB 1.097 33.006 31.700 0.349 0.000 0.898 943 M N 1.903 121.539 119.600 0.060 0.000 2.490 943 M HA 0.369 4.848 4.480 -0.002 0.000 0.286 943 M C -2.174 174.108 176.300 -0.029 0.000 1.185 943 M CA -0.332 54.962 55.300 -0.010 0.000 0.912 943 M CB 2.093 34.650 32.600 -0.072 0.000 1.744 943 M HN 0.544 nan 8.290 nan 0.000 0.494 944 D N 2.913 123.278 120.400 -0.057 0.000 2.615 944 D HA 0.305 4.944 4.640 -0.002 0.000 0.267 944 D C -0.083 176.154 176.300 -0.106 0.000 1.236 944 D CA -0.580 53.389 54.000 -0.052 0.000 0.839 944 D CB 0.755 41.556 40.800 0.002 0.000 1.380 944 D HN 0.694 nan 8.370 nan 0.000 0.433 945 L N 0.501 121.654 121.223 -0.117 0.000 2.083 945 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 945 L C 2.653 179.532 176.870 0.015 0.000 1.083 945 L CA 1.978 56.721 54.840 -0.162 0.000 0.752 945 L CB -0.627 41.167 42.059 -0.441 0.000 0.899 945 L HN 0.545 nan 8.230 nan 0.000 0.433 946 S N -1.639 114.119 115.700 0.096 0.000 2.402 946 S HA -0.154 4.315 4.470 -0.002 0.000 0.229 946 S C 1.909 176.547 174.600 0.064 0.000 1.021 946 S CA 1.499 59.792 58.200 0.156 0.000 0.974 946 S CB -0.578 62.705 63.200 0.138 0.000 0.800 946 S HN 0.340 nan 8.310 nan 0.000 0.484 947 T N 2.682 117.246 114.554 0.017 0.000 2.777 947 T HA 0.186 4.534 4.350 -0.002 0.000 0.266 947 T C 1.708 176.402 174.700 -0.010 0.000 1.040 947 T CA 1.356 63.454 62.100 -0.004 0.000 1.141 947 T CB -0.407 68.452 68.868 -0.014 0.000 0.868 947 T HN 0.410 nan 8.240 nan 0.000 0.444 948 I N 0.892 121.439 120.570 -0.039 0.000 2.226 948 I HA -0.157 4.011 4.170 -0.002 0.000 0.245 948 I C 2.622 178.773 176.117 0.058 0.000 1.100 948 I CA 1.222 62.511 61.300 -0.017 0.000 1.374 948 I CB -0.341 37.472 38.000 -0.311 0.000 1.057 948 I HN 0.192 nan 8.210 nan 0.000 0.413 949 K N 1.630 122.064 120.400 0.056 0.000 2.032 949 K HA -0.273 4.046 4.320 -0.002 0.000 0.209 949 K C 2.231 178.856 176.600 0.042 0.000 1.048 949 K CA 1.840 58.175 56.287 0.080 0.000 0.927 949 K CB -0.043 32.534 32.500 0.128 0.000 0.712 949 K HN 0.102 nan 8.250 nan 0.000 0.441 950 K N 0.481 120.895 120.400 0.024 0.000 2.057 950 K HA -0.108 4.211 4.320 -0.002 0.000 0.206 950 K C 2.106 178.688 176.600 -0.030 0.000 1.050 950 K CA 1.174 57.459 56.287 -0.003 0.000 0.935 950 K CB 0.046 32.541 32.500 -0.009 0.000 0.715 950 K HN 0.088 nan 8.250 nan 0.000 0.439 951 R N 0.207 120.671 120.500 -0.060 0.000 2.096 951 R HA -0.122 4.217 4.340 -0.002 0.000 0.235 951 R C 2.305 178.504 176.300 -0.168 0.000 1.127 951 R CA 1.195 57.178 56.100 -0.194 0.000 0.968 951 R CB -0.352 29.717 30.300 -0.386 0.000 0.861 951 R HN 0.189 nan 8.270 nan 0.000 0.440 952 L N 0.743 121.988 121.223 0.038 0.000 2.093 952 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 952 L C 2.136 179.046 176.870 0.066 0.000 1.085 952 L CA 1.781 56.714 54.840 0.156 0.000 0.755 952 L CB -0.179 41.987 42.059 0.178 0.000 0.904 952 L HN 0.028 nan 8.230 nan 0.000 0.435 953 Q N -0.189 119.626 119.800 0.025 0.000 2.376 953 Q HA 0.070 4.409 4.340 -0.002 0.000 0.206 953 Q C 0.439 176.435 176.000 -0.007 0.000 0.921 953 Q CA 0.374 56.183 55.803 0.011 0.000 0.911 953 Q CB 0.085 28.826 28.738 0.006 0.000 1.032 953 Q HN 0.506 nan 8.270 nan 0.000 0.510 954 E N 1.573 121.762 120.200 -0.019 0.000 2.384 954 E HA -0.020 4.329 4.350 -0.002 0.000 0.266 954 E C -0.741 175.853 176.600 -0.010 0.000 1.012 954 E CA -0.238 56.152 56.400 -0.016 0.000 0.901 954 E CB 0.433 30.117 29.700 -0.026 0.000 0.967 954 E HN 0.227 nan 8.360 nan 0.000 0.435 955 D N 2.042 122.447 120.400 0.008 0.000 2.531 955 D HA -0.113 4.525 4.640 -0.002 0.000 0.239 955 D C -0.400 175.982 176.300 0.136 0.000 1.144 955 D CA 0.940 54.946 54.000 0.009 0.000 0.869 955 D CB 0.030 40.884 40.800 0.090 0.000 1.160 955 D HN 0.438 nan 8.370 nan 0.000 0.484 956 Y N -0.471 119.828 120.300 -0.001 0.000 3.125 956 Y HA -0.312 4.236 4.550 -0.003 0.000 0.200 956 Y C 0.963 176.852 175.900 -0.019 0.000 1.373 956 Y CA 0.307 58.406 58.100 -0.001 0.000 1.180 956 Y CB -1.909 36.548 38.460 -0.004 0.000 1.381 956 Y HN 0.263 nan 8.280 nan 0.000 0.501 957 S N 0.040 115.773 115.700 0.056 0.000 2.600 957 S HA 0.332 4.801 4.470 -0.002 0.000 0.265 957 S C 1.333 175.913 174.600 -0.034 0.000 1.325 957 S CA -0.381 57.803 58.200 -0.025 0.000 1.002 957 S CB 1.002 64.155 63.200 -0.078 0.000 0.921 957 S HN 0.543 nan 8.310 nan 0.000 0.554 958 M N -0.806 118.703 119.600 -0.153 0.000 2.630 958 M HA 0.170 4.648 4.480 -0.002 0.000 0.254 958 M C -0.730 175.580 176.300 0.016 0.000 1.092 958 M CA 0.540 55.775 55.300 -0.109 0.000 1.087 958 M CB -0.775 31.724 32.600 -0.169 0.000 1.453 958 M HN 0.586 nan 8.290 nan 0.000 0.509 959 Y N 1.898 122.253 120.300 0.092 0.000 2.404 959 Y HA 0.210 4.758 4.550 -0.004 0.000 0.344 959 Y C 1.394 177.355 175.900 0.102 0.000 0.995 959 Y CA -0.803 57.370 58.100 0.121 0.000 1.201 959 Y CB 0.862 39.454 38.460 0.220 0.000 1.151 959 Y HN 0.350 nan 8.280 nan 0.000 0.517 960 S N 2.203 118.039 115.700 0.227 0.000 2.506 960 S HA 0.151 4.620 4.470 -0.002 0.000 0.219 960 S C 0.034 174.692 174.600 0.096 0.000 1.031 960 S CA -0.257 58.025 58.200 0.136 0.000 0.911 960 S CB 0.214 63.469 63.200 0.091 0.000 0.812 960 S HN 0.690 nan 8.310 nan 0.000 0.497 961 K N -0.422 120.010 120.400 0.054 0.000 2.555 961 K HA 0.503 4.821 4.320 -0.002 0.000 0.279 961 K C -3.105 173.355 176.600 -0.232 0.000 0.986 961 K CA -1.986 54.278 56.287 -0.038 0.000 0.880 961 K CB 0.947 33.411 32.500 -0.059 0.000 1.474 961 K HN -0.324 nan 8.250 nan 0.000 0.433 962 P HA -0.204 nan 4.420 nan 0.000 0.216 962 P C 0.494 177.139 177.300 -1.092 0.000 1.153 962 P CA 1.525 64.014 63.100 -1.018 0.000 0.858 962 P CB 0.154 31.400 31.700 -0.756 0.000 0.789 963 E N -0.707 119.155 120.200 -0.563 0.000 2.219 963 E HA -0.194 4.154 4.350 -0.002 0.000 0.198 963 E C 1.644 178.059 176.600 -0.308 0.000 0.998 963 E CA 1.225 57.401 56.400 -0.373 0.000 0.818 963 E CB -0.791 28.781 29.700 -0.213 0.000 0.741 963 E HN 0.345 nan 8.360 nan 0.000 0.477 964 D N -0.360 119.857 120.400 -0.305 0.000 2.097 964 D HA -0.142 4.496 4.640 -0.002 0.000 0.197 964 D C 1.822 177.990 176.300 -0.220 0.000 0.984 964 D CA 1.065 54.986 54.000 -0.132 0.000 0.826 964 D CB -0.310 40.531 40.800 0.069 0.000 0.973 964 D HN 0.377 nan 8.370 nan 0.000 0.460 965 F N 0.301 119.977 119.950 -0.456 0.000 2.367 965 F HA 0.053 4.582 4.527 0.004 0.000 0.298 965 F C 2.097 177.858 175.800 -0.065 0.000 1.094 965 F CA 0.130 57.733 58.000 -0.663 0.000 1.409 965 F CB -1.153 37.320 39.000 -0.878 0.000 1.064 965 F HN -0.236 nan 8.300 nan 0.000 0.528 966 V N 1.448 121.402 119.914 0.068 0.000 2.407 966 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 966 V C 2.933 179.151 176.094 0.206 0.000 1.055 966 V CA 1.760 64.254 62.300 0.324 0.000 1.049 966 V CB -1.442 30.416 31.823 0.058 0.000 0.662 966 V HN 0.551 nan 8.190 nan 0.000 0.455 967 A N -0.233 122.618 122.820 0.051 0.000 1.933 967 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 967 A C 1.999 179.594 177.584 0.017 0.000 1.175 967 A CA 2.023 54.082 52.037 0.036 0.000 0.628 967 A CB -0.549 18.457 19.000 0.011 0.000 0.814 967 A HN 0.525 nan 8.150 nan 0.000 0.444 968 D N -1.037 119.360 120.400 -0.004 0.000 2.144 968 D HA -0.068 4.571 4.640 -0.002 0.000 0.200 968 D C 1.553 177.710 176.300 -0.238 0.000 0.978 968 D CA 0.912 54.854 54.000 -0.095 0.000 0.833 968 D CB -0.371 40.383 40.800 -0.077 0.000 0.961 968 D HN 0.447 nan 8.370 nan 0.000 0.470 969 F N 1.160 120.968 119.950 -0.236 0.000 2.102 969 F HA -0.061 4.463 4.527 -0.004 0.000 0.298 969 F C 2.490 177.877 175.800 -0.689 0.000 1.105 969 F CA 1.082 58.738 58.000 -0.574 0.000 1.239 969 F CB -0.207 38.267 39.000 -0.878 0.000 0.991 969 F HN -0.155 nan 8.300 nan 0.000 0.474 970 R N -0.417 120.028 120.500 -0.092 0.000 2.148 970 R HA -0.139 4.200 4.340 -0.002 0.000 0.227 970 R C 2.052 178.315 176.300 -0.060 0.000 1.103 970 R CA 0.875 57.007 56.100 0.054 0.000 0.983 970 R CB -0.616 29.780 30.300 0.161 0.000 0.874 970 R HN 0.228 nan 8.270 nan 0.000 0.451 971 L N 1.058 122.209 121.223 -0.120 0.000 2.141 971 L HA -0.098 4.241 4.340 -0.002 0.000 0.209 971 L C 1.795 178.562 176.870 -0.172 0.000 1.094 971 L CA 1.535 56.315 54.840 -0.099 0.000 0.763 971 L CB -0.158 41.855 42.059 -0.076 0.000 0.908 971 L HN 0.119 nan 8.230 nan 0.000 0.437 972 I N -1.357 118.985 120.570 -0.380 0.000 2.179 972 I HA -0.303 3.866 4.170 -0.002 0.000 0.242 972 I C 2.031 177.881 176.117 -0.446 0.000 1.088 972 I CA 1.273 62.288 61.300 -0.474 0.000 1.357 972 I CB -0.384 37.147 38.000 -0.781 0.000 1.051 972 I HN 0.166 nan 8.210 nan 0.000 0.409 973 F N 0.904 120.749 119.950 -0.175 0.000 2.259 973 F HA -0.126 4.398 4.527 -0.004 0.000 0.298 973 F C 2.620 178.387 175.800 -0.055 0.000 1.088 973 F CA 0.844 58.746 58.000 -0.163 0.000 1.358 973 F CB -1.054 37.861 39.000 -0.140 0.000 1.040 973 F HN 0.090 nan 8.300 nan 0.000 0.505 974 Q N 0.118 119.979 119.800 0.102 0.000 2.079 974 Q HA -0.147 4.191 4.340 -0.002 0.000 0.200 974 Q C 1.898 177.942 176.000 0.073 0.000 0.974 974 Q CA 1.289 57.141 55.803 0.082 0.000 0.840 974 Q CB -0.326 28.443 28.738 0.052 0.000 0.898 974 Q HN 0.336 nan 8.270 nan 0.000 0.430 975 N N 0.625 119.357 118.700 0.053 0.000 2.120 975 N HA -0.152 4.586 4.740 -0.002 0.000 0.188 975 N C 1.885 177.501 175.510 0.177 0.000 1.024 975 N CA 0.993 54.091 53.050 0.079 0.000 0.852 975 N CB -0.716 37.813 38.487 0.069 0.000 1.003 975 N HN 0.269 nan 8.380 nan 0.000 0.424 976 C N 1.184 120.605 119.300 0.201 0.000 2.413 976 C HA 0.016 4.475 4.460 -0.002 0.000 0.276 976 C C 2.751 177.893 174.990 0.253 0.000 1.236 976 C CA 1.360 60.561 59.018 0.304 0.000 1.735 976 C CB -1.223 26.701 27.740 0.306 0.000 2.031 976 C HN 0.470 nan 8.230 nan 0.000 0.474 977 A N -0.584 122.341 122.820 0.175 0.000 2.015 977 A HA -0.152 4.166 4.320 -0.002 0.000 0.219 977 A C 2.160 179.809 177.584 0.108 0.000 1.163 977 A CA 1.768 53.882 52.037 0.128 0.000 0.646 977 A CB -0.754 18.304 19.000 0.097 0.000 0.806 977 A HN 0.836 nan 8.150 nan 0.000 0.448 978 E N -1.801 118.471 120.200 0.119 0.000 2.158 978 E HA -0.096 4.253 4.350 -0.002 0.000 0.191 978 E C 1.587 178.258 176.600 0.119 0.000 0.982 978 E CA 0.907 57.362 56.400 0.092 0.000 0.823 978 E CB -0.138 29.605 29.700 0.071 0.000 0.766 978 E HN 0.612 nan 8.360 nan 0.000 0.468 979 F N 1.240 121.205 119.950 0.026 0.000 2.274 979 F HA 0.174 4.699 4.527 -0.003 0.000 0.288 979 F C 0.735 176.573 175.800 0.064 0.000 1.069 979 F CA 0.216 58.233 58.000 0.028 0.000 1.343 979 F CB 0.134 39.175 39.000 0.068 0.000 1.089 979 F HN -0.188 nan 8.300 nan 0.000 0.517 980 N N 2.373 121.142 118.700 0.114 0.000 2.525 980 N HA 0.017 4.756 4.740 -0.002 0.000 0.271 980 N C -0.597 174.889 175.510 -0.040 0.000 1.194 980 N CA -0.013 53.042 53.050 0.008 0.000 0.964 980 N CB 0.477 39.070 38.487 0.176 0.000 1.126 980 N HN 0.362 nan 8.380 nan 0.000 0.452 981 E N 1.599 121.756 120.200 -0.071 0.000 2.373 981 E HA 0.143 4.492 4.350 -0.002 0.000 0.267 981 E C -2.118 174.480 176.600 -0.003 0.000 1.032 981 E CA -1.360 55.010 56.400 -0.049 0.000 0.889 981 E CB 0.184 29.851 29.700 -0.055 0.000 0.984 981 E HN 0.244 nan 8.360 nan 0.000 0.425 982 P HA -0.073 nan 4.420 nan 0.000 0.266 982 P C -0.134 177.175 177.300 0.016 0.000 1.195 982 P CA 0.726 63.835 63.100 0.016 0.000 0.768 982 P CB 0.344 32.049 31.700 0.009 0.000 0.838 983 D N -0.211 120.205 120.400 0.026 0.000 2.946 983 D HA -0.162 4.477 4.640 -0.002 0.000 0.202 983 D C -0.244 176.073 176.300 0.028 0.000 1.068 983 D CA 1.529 55.544 54.000 0.025 0.000 1.011 983 D CB -1.374 39.435 40.800 0.016 0.000 1.105 983 D HN 0.421 nan 8.370 nan 0.000 0.425 984 S N -0.841 114.878 115.700 0.033 0.000 2.614 984 S HA 0.287 4.756 4.470 -0.002 0.000 0.265 984 S C 1.325 175.956 174.600 0.050 0.000 1.303 984 S CA 0.031 58.252 58.200 0.034 0.000 1.000 984 S CB 1.795 65.014 63.200 0.031 0.000 0.935 984 S HN 0.267 nan 8.310 nan 0.000 0.551 985 E N 0.296 120.522 120.200 0.044 0.000 2.049 985 E HA -0.160 4.188 4.350 -0.002 0.000 0.198 985 E C 1.736 178.382 176.600 0.077 0.000 1.007 985 E CA 1.697 58.127 56.400 0.050 0.000 0.809 985 E CB -0.285 29.433 29.700 0.031 0.000 0.749 985 E HN 0.590 nan 8.360 nan 0.000 0.450 986 V N 1.187 121.148 119.914 0.079 0.000 2.407 986 V HA -0.256 3.862 4.120 -0.002 0.000 0.248 986 V C 2.457 178.691 176.094 0.234 0.000 1.055 986 V CA 1.707 64.080 62.300 0.121 0.000 1.049 986 V CB -0.819 31.057 31.823 0.088 0.000 0.662 986 V HN 0.418 nan 8.190 nan 0.000 0.455 987 A N 0.643 123.568 122.820 0.174 0.000 1.883 987 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 987 A C 2.076 179.750 177.584 0.151 0.000 1.186 987 A CA 2.111 54.249 52.037 0.167 0.000 0.624 987 A CB -0.659 18.404 19.000 0.105 0.000 0.822 987 A HN 0.589 nan 8.150 nan 0.000 0.444 988 N N 0.302 119.074 118.700 0.119 0.000 2.244 988 N HA -0.055 4.684 4.740 -0.002 0.000 0.183 988 N C 1.825 177.411 175.510 0.127 0.000 1.016 988 N CA 1.359 54.467 53.050 0.097 0.000 0.866 988 N CB -0.507 38.023 38.487 0.073 0.000 0.980 988 N HN 0.488 nan 8.380 nan 0.000 0.430 989 A N 0.728 123.662 122.820 0.190 0.000 1.898 989 A HA 0.036 4.355 4.320 -0.002 0.000 0.216 989 A C 2.382 180.149 177.584 0.305 0.000 1.181 989 A CA 1.763 53.957 52.037 0.262 0.000 0.620 989 A CB -1.099 18.089 19.000 0.313 0.000 0.819 989 A HN 0.331 nan 8.150 nan 0.000 0.442 990 G N 0.081 109.089 108.800 0.346 0.000 2.418 990 G HA2 -0.143 3.815 3.960 -0.002 0.000 0.217 990 G HA3 -0.143 3.815 3.960 -0.002 0.000 0.217 990 G C 1.375 176.268 174.900 -0.012 0.000 1.158 990 G CA 1.133 46.313 45.100 0.133 0.000 0.771 990 G HN 0.359 nan 8.290 nan 0.000 0.545 991 I N 0.922 121.502 120.570 0.017 0.000 2.252 991 I HA -0.075 4.094 4.170 -0.002 0.000 0.245 991 I C 2.564 178.624 176.117 -0.094 0.000 1.102 991 I CA 1.161 62.428 61.300 -0.054 0.000 1.385 991 I CB -0.902 37.097 38.000 -0.003 0.000 1.064 991 I HN 0.216 nan 8.210 nan 0.000 0.414 992 K N 0.241 120.623 120.400 -0.030 0.000 2.057 992 K HA -0.157 4.161 4.320 -0.002 0.000 0.206 992 K C 2.077 178.614 176.600 -0.106 0.000 1.050 992 K CA 0.957 57.227 56.287 -0.029 0.000 0.935 992 K CB -0.237 32.287 32.500 0.039 0.000 0.715 992 K HN 0.097 nan 8.250 nan 0.000 0.439 993 L N 1.800 122.946 121.223 -0.129 0.000 2.109 993 L HA -0.128 4.210 4.340 -0.002 0.000 0.207 993 L C 2.277 178.936 176.870 -0.352 0.000 1.086 993 L CA 1.651 56.397 54.840 -0.157 0.000 0.760 993 L CB -0.281 41.805 42.059 0.045 0.000 0.910 993 L HN 0.176 nan 8.230 nan 0.000 0.437 994 E N -0.883 118.827 120.200 -0.815 0.000 2.077 994 E HA -0.238 4.110 4.350 -0.002 0.000 0.193 994 E C 1.761 178.089 176.600 -0.454 0.000 0.989 994 E CA 1.261 56.876 56.400 -1.309 0.000 0.800 994 E CB -0.003 29.014 29.700 -1.138 0.000 0.746 994 E HN 0.526 nan 8.360 nan 0.000 0.452 995 N N -0.037 118.511 118.700 -0.253 0.000 2.120 995 N HA -0.193 4.546 4.740 -0.002 0.000 0.188 995 N C 1.655 177.133 175.510 -0.053 0.000 1.024 995 N CA 1.134 54.114 53.050 -0.115 0.000 0.852 995 N CB -0.632 37.819 38.487 -0.059 0.000 1.003 995 N HN 0.303 nan 8.380 nan 0.000 0.424 996 Y N 0.858 121.058 120.300 -0.168 0.000 2.145 996 Y HA -0.186 4.363 4.550 -0.001 0.000 0.286 996 Y C 2.284 178.118 175.900 -0.111 0.000 1.145 996 Y CA 1.170 59.193 58.100 -0.129 0.000 1.148 996 Y CB -0.798 37.551 38.460 -0.186 0.000 0.981 996 Y HN 0.007 nan 8.280 nan 0.000 0.507 997 F N 1.208 121.024 119.950 -0.224 0.000 2.102 997 F HA -0.175 4.350 4.527 -0.004 0.000 0.298 997 F C 2.156 177.808 175.800 -0.246 0.000 1.105 997 F CA 2.104 59.952 58.000 -0.253 0.000 1.239 997 F CB -0.412 38.545 39.000 -0.071 0.000 0.991 997 F HN 0.004 nan 8.300 nan 0.000 0.474 998 E N 0.427 120.443 120.200 -0.306 0.000 2.153 998 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 998 E C 2.127 178.519 176.600 -0.348 0.000 0.988 998 E CA 1.099 57.296 56.400 -0.338 0.000 0.811 998 E CB -0.393 29.227 29.700 -0.133 0.000 0.746 998 E HN 0.538 nan 8.360 nan 0.000 0.466 999 E N 0.519 120.531 120.200 -0.313 0.000 2.107 999 E HA -0.049 4.299 4.350 -0.002 0.000 0.191 999 E C 2.397 178.775 176.600 -0.370 0.000 0.982 999 E CA 0.300 56.533 56.400 -0.277 0.000 0.809 999 E CB -0.195 29.378 29.700 -0.211 0.000 0.756 999 E HN 0.293 nan 8.360 nan 0.000 0.459 1000 L N 0.497 121.396 121.223 -0.539 0.000 2.083 1000 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 1000 L C 2.621 179.232 176.870 -0.431 0.000 1.083 1000 L CA 0.709 55.210 54.840 -0.565 0.000 0.752 1000 L CB -0.388 41.253 42.059 -0.696 0.000 0.899 1000 L HN 0.124 nan 8.230 nan 0.000 0.433 1001 L N -0.121 120.781 121.223 -0.535 0.000 2.046 1001 L HA -0.237 4.102 4.340 -0.002 0.000 0.208 1001 L C 2.592 179.375 176.870 -0.146 0.000 1.077 1001 L CA 1.552 56.180 54.840 -0.354 0.000 0.747 1001 L CB -0.270 41.481 42.059 -0.514 0.000 0.896 1001 L HN 0.272 nan 8.230 nan 0.000 0.432 1002 K N -0.525 119.764 120.400 -0.185 0.000 2.211 1002 K HA -0.117 4.202 4.320 -0.002 0.000 0.203 1002 K C 1.678 178.219 176.600 -0.098 0.000 1.050 1002 K CA 0.892 57.113 56.287 -0.109 0.000 0.945 1002 K CB -0.042 32.388 32.500 -0.117 0.000 0.732 1002 K HN 0.371 nan 8.250 nan 0.000 0.451 1003 N N 0.488 119.101 118.700 -0.146 0.000 2.368 1003 N HA 0.003 4.742 4.740 -0.002 0.000 0.176 1003 N C 1.615 177.045 175.510 -0.132 0.000 1.021 1003 N CA 0.747 53.716 53.050 -0.135 0.000 0.888 1003 N CB 0.246 38.629 38.487 -0.174 0.000 0.995 1003 N HN 0.134 nan 8.380 nan 0.000 0.437 1004 L N -0.721 120.409 121.223 -0.155 0.000 2.375 1004 L HA 0.049 4.388 4.340 -0.002 0.000 0.215 1004 L C -0.050 176.544 176.870 -0.461 0.000 1.108 1004 L CA 0.573 55.261 54.840 -0.255 0.000 0.830 1004 L CB 0.144 42.066 42.059 -0.227 0.000 0.959 1004 L HN 0.067 nan 8.230 nan 0.000 0.457 1005 Y N 0.279 120.545 120.300 -0.057 0.000 2.511 1005 Y HA 0.284 4.835 4.550 0.002 0.000 0.356 1005 Y C -1.805 174.063 175.900 -0.053 0.000 1.002 1005 Y CA -2.442 55.633 58.100 -0.041 0.000 1.127 1005 Y CB -0.035 38.401 38.460 -0.041 0.000 1.137 1005 Y HN 0.010 nan 8.280 nan 0.000 0.652 1006 P HA 0.000 nan 4.420 nan 0.000 0.216 1006 P CA 0.000 63.103 63.100 0.005 0.000 0.800 1006 P CB 0.000 31.685 31.700 -0.024 0.000 0.726