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_A DATA FIRST_RESID 823 DATA SEQUENCE SPNEDWCAVC QNGGELLCCE KCPKVFHLSC HVPTLTNFPS GEWICTFCRD DATA SEQUENCE LSKPEVEYDC DAPSHNSEKK 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 0.000 174.594 174.600 -0.010 0.000 1.055 823 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 823 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 824 P HA 0.284 nan 4.420 nan 0.000 0.249 824 P C -0.268 177.040 177.300 0.013 0.000 1.229 824 P CA 0.196 63.301 63.100 0.009 0.000 0.788 824 P CB -0.256 31.454 31.700 0.017 0.000 1.072 825 N N -0.334 118.367 118.700 0.000 0.000 2.469 825 N HA 0.239 4.979 4.740 -0.000 0.000 0.286 825 N C -0.481 175.011 175.510 -0.031 0.000 1.275 825 N CA -0.767 52.281 53.050 -0.003 0.000 0.790 825 N CB 1.400 39.889 38.487 0.004 0.000 1.446 825 N HN -0.066 nan 8.380 nan 0.000 0.501 826 E N -0.253 119.924 120.200 -0.039 0.000 2.369 826 E HA 0.111 4.461 4.350 -0.000 0.000 0.255 826 E C -0.259 176.262 176.600 -0.132 0.000 1.172 826 E CA -0.254 56.116 56.400 -0.049 0.000 0.932 826 E CB 0.664 30.355 29.700 -0.015 0.000 1.040 826 E HN 0.526 nan 8.360 nan 0.000 0.454 827 D N -0.025 120.248 120.400 -0.212 0.000 2.366 827 D HA 0.051 4.691 4.640 -0.000 0.000 0.205 827 D C -0.348 175.495 176.300 -0.763 0.000 1.022 827 D CA 0.518 54.198 54.000 -0.532 0.000 0.868 827 D CB 0.263 40.627 40.800 -0.728 0.000 0.953 827 D HN 0.325 nan 8.370 nan 0.000 0.514 828 W N 0.496 121.758 121.300 -0.064 0.000 2.761 828 W HA 0.350 5.009 4.660 -0.001 0.000 0.340 828 W C 0.021 176.469 176.519 -0.119 0.000 1.072 828 W CA -1.169 56.135 57.345 -0.068 0.000 1.215 828 W CB 0.727 30.171 29.460 -0.026 0.000 1.420 828 W HN -0.278 nan 8.180 nan 0.000 0.519 829 C N 2.868 122.215 119.300 0.078 0.000 2.523 829 C HA 0.262 4.722 4.460 -0.000 0.000 0.406 829 C C 1.780 176.771 174.990 0.000 0.000 1.449 829 C CA 0.847 59.828 59.018 -0.062 0.000 1.588 829 C CB -0.721 27.003 27.740 -0.025 0.000 2.514 829 C HN 0.895 nan 8.230 nan 0.000 0.606 830 A N 4.760 127.474 122.820 -0.177 0.000 2.019 830 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 830 A C 1.919 179.590 177.584 0.146 0.000 1.164 830 A CA 2.181 54.184 52.037 -0.058 0.000 0.644 830 A CB -0.339 18.536 19.000 -0.210 0.000 0.805 830 A HN 0.902 nan 8.150 nan 0.000 0.449 831 V N -0.927 119.115 119.914 0.213 0.000 2.341 831 V HA -0.180 3.940 4.120 -0.000 0.000 0.240 831 V C 2.586 178.828 176.094 0.247 0.000 1.035 831 V CA 1.779 64.253 62.300 0.291 0.000 1.033 831 V CB -0.379 31.621 31.823 0.294 0.000 0.678 831 V HN 0.858 nan 8.190 nan 0.000 0.464 832 C N -1.181 118.256 119.300 0.229 0.000 2.926 832 C HA 0.267 4.727 4.460 -0.000 0.000 0.272 832 C C 1.166 176.252 174.990 0.159 0.000 1.249 832 C CA -0.497 58.640 59.018 0.197 0.000 1.691 832 C CB -0.211 27.653 27.740 0.207 0.000 1.983 832 C HN 0.637 nan 8.230 nan 0.000 0.615 833 Q N 0.861 120.760 119.800 0.165 0.000 2.494 833 Q HA -0.186 4.154 4.340 -0.000 0.000 0.266 833 Q C -1.023 175.067 176.000 0.151 0.000 1.053 833 Q CA 1.399 57.275 55.803 0.122 0.000 1.029 833 Q CB -2.316 26.419 28.738 -0.005 0.000 1.423 833 Q HN 0.890 nan 8.270 nan 0.000 0.516 834 N N -0.998 117.900 118.700 0.330 0.000 2.402 834 N HA 0.713 5.453 4.740 -0.000 0.000 0.294 834 N C 0.441 176.353 175.510 0.670 0.000 1.203 834 N CA 0.127 53.457 53.050 0.466 0.000 0.838 834 N CB 1.248 39.934 38.487 0.332 0.000 1.306 834 N HN 0.184 nan 8.380 nan 0.000 0.510 835 G N -1.576 107.647 108.800 0.705 0.000 2.510 835 G HA2 0.664 4.624 3.960 -0.000 0.000 0.280 835 G HA3 0.664 4.624 3.960 -0.000 0.000 0.280 835 G C 0.109 175.175 174.900 0.278 0.000 1.386 835 G CA 0.040 45.294 45.100 0.257 0.000 1.047 835 G HN 0.785 nan 8.290 nan 0.000 0.527 836 G N -1.194 107.673 108.800 0.112 0.000 2.236 836 G HA2 0.198 4.158 3.960 -0.000 0.000 0.231 836 G HA3 0.198 4.158 3.960 -0.000 0.000 0.231 836 G C -1.062 173.883 174.900 0.074 0.000 1.334 836 G CA 0.042 45.243 45.100 0.169 0.000 1.137 836 G HN 0.795 nan 8.290 nan 0.000 0.482 837 E N 0.655 120.945 120.200 0.149 0.000 2.044 837 E HA 0.635 4.985 4.350 -0.000 0.000 0.282 837 E C -0.055 176.678 176.600 0.222 0.000 1.031 837 E CA -0.197 56.261 56.400 0.097 0.000 0.824 837 E CB 0.285 30.042 29.700 0.095 0.000 1.076 837 E HN 0.532 nan 8.360 nan 0.000 0.395 838 L N 3.858 125.121 121.223 0.067 0.000 2.334 838 L HA 0.465 4.805 4.340 -0.000 0.000 0.273 838 L C -0.507 176.446 176.870 0.138 0.000 1.013 838 L CA -1.446 53.411 54.840 0.029 0.000 0.816 838 L CB 1.196 43.169 42.059 -0.143 0.000 1.278 838 L HN 0.389 nan 8.230 nan 0.000 0.431 839 L N 1.913 123.152 121.223 0.026 0.000 2.265 839 L HA 0.339 4.679 4.340 -0.000 0.000 0.288 839 L C -0.737 176.138 176.870 0.008 0.000 1.058 839 L CA 0.206 54.952 54.840 -0.156 0.000 0.809 839 L CB 0.734 42.367 42.059 -0.710 0.000 1.179 839 L HN 0.614 nan 8.230 nan 0.000 0.429 840 C N 4.185 123.551 119.300 0.109 0.000 2.295 840 C HA 0.372 4.832 4.460 -0.000 0.000 0.331 840 C C 0.515 175.788 174.990 0.472 0.000 1.280 840 C CA -1.286 57.874 59.018 0.237 0.000 1.746 840 C CB 0.378 28.193 27.740 0.124 0.000 2.328 840 C HN 0.923 nan 8.230 nan 0.000 0.521 841 C N 4.164 123.768 119.300 0.508 0.000 2.601 841 C HA 0.149 4.609 4.460 -0.000 0.000 0.409 841 C C 1.693 176.810 174.990 0.211 0.000 1.293 841 C CA 0.065 59.314 59.018 0.385 0.000 2.101 841 C CB -0.204 27.711 27.740 0.293 0.000 2.639 841 C HN 0.937 nan 8.230 nan 0.000 0.592 842 E N 2.182 122.466 120.200 0.141 0.000 2.371 842 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 842 E C 1.469 178.105 176.600 0.060 0.000 1.012 842 E CA 0.765 57.221 56.400 0.094 0.000 0.860 842 E CB 0.144 29.890 29.700 0.077 0.000 0.811 842 E HN 0.672 nan 8.360 nan 0.000 0.502 843 K N 0.139 120.568 120.400 0.048 0.000 2.335 843 K HA 0.090 4.410 4.320 -0.000 0.000 0.195 843 K C 1.384 178.020 176.600 0.059 0.000 1.058 843 K CA 0.374 56.685 56.287 0.040 0.000 0.988 843 K CB 0.563 33.074 32.500 0.019 0.000 0.880 843 K HN 0.169 nan 8.250 nan 0.000 0.513 844 C N -1.211 118.141 119.300 0.088 0.000 3.108 844 C HA 0.562 5.022 4.460 -0.000 0.000 0.321 844 C C -2.191 172.857 174.990 0.097 0.000 1.357 844 C CA -1.813 57.261 59.018 0.093 0.000 1.562 844 C CB 1.667 29.480 27.740 0.121 0.000 2.003 844 C HN -0.064 nan 8.230 nan 0.000 0.460 845 P HA 0.079 nan 4.420 nan 0.000 0.236 845 P C -0.033 177.288 177.300 0.036 0.000 1.177 845 P CA 0.825 63.954 63.100 0.049 0.000 0.773 845 P CB 0.012 31.730 31.700 0.030 0.000 0.878 846 K N 0.363 120.796 120.400 0.055 0.000 2.319 846 K HA 0.298 4.618 4.320 -0.000 0.000 0.265 846 K C 0.155 176.686 176.600 -0.115 0.000 1.000 846 K CA -0.183 56.063 56.287 -0.069 0.000 0.943 846 K CB 0.582 33.061 32.500 -0.035 0.000 0.950 846 K HN -0.116 nan 8.250 nan 0.000 0.485 847 V N -0.816 118.857 119.914 -0.401 0.000 3.007 847 V HA 0.738 4.858 4.120 -0.000 0.000 0.311 847 V C -1.159 174.577 176.094 -0.596 0.000 1.120 847 V CA -1.042 61.102 62.300 -0.260 0.000 0.980 847 V CB 1.215 32.951 31.823 -0.145 0.000 1.033 847 V HN 0.644 nan 8.190 nan 0.000 0.429 848 F N -0.251 119.680 119.950 -0.032 0.000 2.613 848 F HA 0.642 5.169 4.527 -0.000 0.000 0.310 848 F C 0.031 175.718 175.800 -0.188 0.000 1.085 848 F CA -0.731 57.230 58.000 -0.065 0.000 0.945 848 F CB 1.784 40.813 39.000 0.048 0.000 1.298 848 F HN 0.667 nan 8.300 nan 0.000 0.455 849 H N 1.268 120.426 119.070 0.146 0.000 2.551 849 H HA 0.287 4.843 4.556 0.000 0.000 0.358 849 H C 1.026 176.291 175.328 -0.104 0.000 1.151 849 H CA -0.333 55.726 56.048 0.018 0.000 1.374 849 H CB 1.090 30.873 29.762 0.034 0.000 1.473 849 H HN 0.575 nan 8.280 nan 0.000 0.574 850 L N 0.755 121.893 121.223 -0.143 0.000 2.043 850 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 850 L C 2.040 178.806 176.870 -0.173 0.000 1.075 850 L CA 1.822 56.464 54.840 -0.330 0.000 0.752 850 L CB -0.443 41.333 42.059 -0.472 0.000 0.891 850 L HN 0.647 nan 8.230 nan 0.000 0.432 851 S N -2.898 112.749 115.700 -0.089 0.000 2.575 851 S HA -0.015 4.455 4.470 -0.000 0.000 0.215 851 S C 1.697 176.246 174.600 -0.085 0.000 0.966 851 S CA -0.099 58.048 58.200 -0.088 0.000 0.911 851 S CB -0.309 62.843 63.200 -0.080 0.000 0.780 851 S HN 0.360 nan 8.310 nan 0.000 0.514 852 C N 0.890 120.187 119.300 -0.006 0.000 2.512 852 C HA 0.317 4.777 4.460 -0.000 0.000 0.276 852 C C 1.339 176.279 174.990 -0.084 0.000 1.368 852 C CA -0.228 58.781 59.018 -0.014 0.000 1.755 852 C CB -1.352 26.506 27.740 0.198 0.000 2.008 852 C HN 0.774 nan 8.230 nan 0.000 0.511 853 H N 0.047 119.013 119.070 -0.172 0.000 2.757 853 H HA 0.360 4.916 4.556 -0.000 0.000 0.370 853 H C -0.625 174.490 175.328 -0.356 0.000 1.172 853 H CA 0.831 56.648 56.048 -0.384 0.000 1.426 853 H CB 0.581 30.059 29.762 -0.472 0.000 1.438 853 H HN 0.010 nan 8.280 nan 0.000 0.612 854 V N 7.383 126.691 119.914 -1.011 0.000 2.407 854 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 854 V C -2.147 173.556 176.094 -0.653 0.000 1.018 854 V CA -1.555 60.387 62.300 -0.596 0.000 0.842 854 V CB 1.435 33.035 31.823 -0.372 0.000 0.996 854 V HN 0.831 nan 8.190 nan 0.000 0.426 855 P HA 0.198 nan 4.420 nan 0.000 0.276 855 P C -0.106 177.132 177.300 -0.102 0.000 1.252 855 P CA -0.204 62.824 63.100 -0.121 0.000 0.802 855 P CB 0.762 32.468 31.700 0.009 0.000 1.035 856 T N 1.922 116.416 114.554 -0.100 0.000 2.834 856 T HA 0.196 4.546 4.350 -0.000 0.000 0.298 856 T C 0.402 175.035 174.700 -0.112 0.000 0.966 856 T CA 0.310 62.345 62.100 -0.108 0.000 1.141 856 T CB -0.386 68.422 68.868 -0.099 0.000 0.905 856 T HN 0.148 nan 8.240 nan 0.000 0.535 857 L N 3.420 124.534 121.223 -0.181 0.000 2.357 857 L HA 0.314 4.654 4.340 -0.000 0.000 0.273 857 L C 1.766 178.520 176.870 -0.194 0.000 1.080 857 L CA 0.309 55.023 54.840 -0.209 0.000 0.803 857 L CB 1.178 43.018 42.059 -0.364 0.000 1.174 857 L HN 0.683 nan 8.230 nan 0.000 0.443 858 T N 0.596 115.069 114.554 -0.135 0.000 2.894 858 T HA 0.091 4.441 4.350 -0.000 0.000 0.258 858 T C 0.383 175.008 174.700 -0.126 0.000 1.043 858 T CA 0.993 63.028 62.100 -0.108 0.000 1.141 858 T CB -0.130 68.701 68.868 -0.062 0.000 0.873 858 T HN 0.592 nan 8.240 nan 0.000 0.449 859 N N -0.952 117.666 118.700 -0.136 0.000 2.405 859 N HA 0.505 5.245 4.740 -0.000 0.000 0.285 859 N C -1.544 173.851 175.510 -0.192 0.000 1.262 859 N CA -0.807 52.181 53.050 -0.103 0.000 0.773 859 N CB 1.327 39.805 38.487 -0.015 0.000 1.490 859 N HN -0.008 nan 8.380 nan 0.000 0.486 860 F N 1.914 121.790 119.950 -0.124 0.000 2.484 860 F HA 0.208 4.735 4.527 -0.001 0.000 0.360 860 F C -1.274 174.447 175.800 -0.131 0.000 1.101 860 F CA -0.967 56.931 58.000 -0.170 0.000 1.251 860 F CB 0.239 39.156 39.000 -0.139 0.000 1.132 860 F HN 0.240 nan 8.300 nan 0.000 0.570 861 P HA 0.016 nan 4.420 nan 0.000 0.269 861 P C 0.255 177.603 177.300 0.080 0.000 1.209 861 P CA -0.051 63.073 63.100 0.040 0.000 0.776 861 P CB 1.063 32.793 31.700 0.051 0.000 0.876 862 S N 1.503 117.248 115.700 0.074 0.000 2.402 862 S HA 0.036 4.506 4.470 -0.000 0.000 0.229 862 S C 1.206 175.842 174.600 0.061 0.000 1.021 862 S CA 0.931 59.166 58.200 0.059 0.000 0.974 862 S CB -0.591 62.638 63.200 0.048 0.000 0.800 862 S HN 0.704 nan 8.310 nan 0.000 0.484 863 G N 0.413 109.265 108.800 0.085 0.000 3.310 863 G HA2 0.478 4.438 3.960 -0.000 0.000 0.174 863 G HA3 0.478 4.438 3.960 -0.000 0.000 0.174 863 G C -1.378 173.599 174.900 0.129 0.000 1.097 863 G CA -0.847 44.305 45.100 0.086 0.000 0.795 863 G HN 0.341 nan 8.290 nan 0.000 0.670 864 E N -0.429 119.844 120.200 0.123 0.000 2.413 864 E HA 0.278 4.628 4.350 -0.000 0.000 0.263 864 E C -1.357 175.390 176.600 0.246 0.000 1.015 864 E CA 0.333 56.825 56.400 0.152 0.000 0.916 864 E CB 1.190 30.947 29.700 0.094 0.000 0.947 864 E HN 0.379 nan 8.360 nan 0.000 0.440 865 W N 4.005 125.333 121.300 0.046 0.000 3.022 865 W HA 0.500 5.161 4.660 0.001 0.000 0.335 865 W C -1.795 174.763 176.519 0.064 0.000 1.133 865 W CA -0.454 56.924 57.345 0.056 0.000 1.219 865 W CB 0.979 30.455 29.460 0.027 0.000 1.409 865 W HN 0.337 nan 8.180 nan 0.000 0.507 866 I N 6.764 126.885 120.570 -0.749 0.000 2.466 866 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 866 I C 0.572 175.927 176.117 -1.269 0.000 1.026 866 I CA -0.984 59.892 61.300 -0.706 0.000 1.078 866 I CB 1.113 38.919 38.000 -0.324 0.000 1.249 866 I HN 0.618 nan 8.210 nan 0.000 0.429 867 C N 2.763 121.413 119.300 -1.083 0.000 2.639 867 C HA 0.210 4.670 4.460 -0.000 0.000 0.360 867 C C 1.932 176.773 174.990 -0.249 0.000 1.351 867 C CA -0.053 58.458 59.018 -0.845 0.000 2.408 867 C CB 0.611 28.239 27.740 -0.186 0.000 2.517 867 C HN 0.910 nan 8.230 nan 0.000 0.696 868 T N 1.001 115.510 114.554 -0.076 0.000 2.881 868 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 868 T C 1.156 175.750 174.700 -0.176 0.000 1.068 868 T CA 2.017 64.025 62.100 -0.153 0.000 1.131 868 T CB -0.406 68.220 68.868 -0.405 0.000 0.871 868 T HN 0.696 nan 8.240 nan 0.000 0.479 869 F N 0.559 120.455 119.950 -0.091 0.000 2.206 869 F HA 0.010 4.536 4.527 -0.000 0.000 0.298 869 F C 2.570 178.350 175.800 -0.033 0.000 1.090 869 F CA 0.008 57.947 58.000 -0.103 0.000 1.323 869 F CB -0.823 38.113 39.000 -0.107 0.000 1.028 869 F HN 0.239 nan 8.300 nan 0.000 0.492 870 C N -1.294 118.092 119.300 0.143 0.000 2.674 870 C HA 0.162 4.622 4.460 -0.000 0.000 0.276 870 C C 1.435 176.420 174.990 -0.008 0.000 1.300 870 C CA -0.588 58.467 59.018 0.062 0.000 1.732 870 C CB -0.868 26.895 27.740 0.038 0.000 2.076 870 C HN 0.122 nan 8.230 nan 0.000 0.548 871 R N 2.356 122.823 120.500 -0.055 0.000 2.537 871 R HA 0.083 4.423 4.340 -0.000 0.000 0.280 871 R C -0.478 175.784 176.300 -0.063 0.000 1.058 871 R CA 0.177 56.220 56.100 -0.095 0.000 1.057 871 R CB 0.128 30.335 30.300 -0.155 0.000 0.973 871 R HN 0.365 nan 8.270 nan 0.000 0.438 872 D N 3.083 123.444 120.400 -0.066 0.000 2.493 872 D HA -0.081 4.559 4.640 -0.000 0.000 0.240 872 D C 1.062 177.330 176.300 -0.054 0.000 1.142 872 D CA 0.248 54.219 54.000 -0.048 0.000 0.872 872 D CB 0.744 41.515 40.800 -0.048 0.000 1.173 872 D HN 0.489 nan 8.370 nan 0.000 0.467 873 L N 2.460 123.661 121.223 -0.036 0.000 2.156 873 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 873 L C 2.201 179.050 176.870 -0.034 0.000 1.095 873 L CA 0.562 55.381 54.840 -0.035 0.000 0.770 873 L CB -0.203 41.839 42.059 -0.029 0.000 0.914 873 L HN 0.405 nan 8.230 nan 0.000 0.439 874 S N -0.766 114.915 115.700 -0.031 0.000 2.356 874 S HA -0.007 4.463 4.470 -0.000 0.000 0.219 874 S C 0.633 175.215 174.600 -0.030 0.000 1.036 874 S CA 1.007 59.192 58.200 -0.025 0.000 0.965 874 S CB 0.115 63.304 63.200 -0.020 0.000 0.864 874 S HN 0.103 nan 8.310 nan 0.000 0.471 875 K N 1.538 121.915 120.400 -0.039 0.000 2.687 875 K HA 0.400 4.720 4.320 -0.000 0.000 0.197 875 K C -3.146 173.415 176.600 -0.066 0.000 1.049 875 K CA -2.141 54.119 56.287 -0.045 0.000 1.030 875 K CB 1.284 33.764 32.500 -0.034 0.000 1.261 875 K HN 0.018 nan 8.250 nan 0.000 0.565 876 P HA -0.045 nan 4.420 nan 0.000 0.261 876 P C -0.054 177.171 177.300 -0.124 0.000 1.183 876 P CA 0.192 63.208 63.100 -0.140 0.000 0.761 876 P CB 0.888 32.466 31.700 -0.204 0.000 0.785 877 E N 1.396 121.524 120.200 -0.119 0.000 2.204 877 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 877 E C 0.760 177.306 176.600 -0.091 0.000 0.989 877 E CA 0.738 57.086 56.400 -0.088 0.000 0.824 877 E CB -0.063 29.594 29.700 -0.073 0.000 0.756 877 E HN 0.381 nan 8.360 nan 0.000 0.477 878 V N -2.249 117.578 119.914 -0.145 0.000 3.007 878 V HA 0.470 4.590 4.120 -0.000 0.000 0.311 878 V C -0.838 175.120 176.094 -0.227 0.000 1.120 878 V CA -1.188 61.039 62.300 -0.121 0.000 0.980 878 V CB 2.268 34.056 31.823 -0.059 0.000 1.033 878 V HN -0.040 nan 8.190 nan 0.000 0.429 879 E N 1.704 121.825 120.200 -0.131 0.000 2.166 879 E HA 0.478 4.828 4.350 -0.000 0.000 0.275 879 E C -1.656 174.941 176.600 -0.005 0.000 0.941 879 E CA -0.771 55.534 56.400 -0.158 0.000 0.784 879 E CB 1.418 31.080 29.700 -0.063 0.000 1.115 879 E HN 0.740 nan 8.360 nan 0.000 0.399 880 Y N 2.817 123.145 120.300 0.046 0.000 2.319 880 Y HA 0.011 4.561 4.550 0.000 0.000 0.328 880 Y C 1.357 177.278 175.900 0.034 0.000 1.133 880 Y CA -0.983 57.162 58.100 0.074 0.000 1.265 880 Y CB 0.663 39.178 38.460 0.093 0.000 1.218 880 Y HN 0.651 nan 8.280 nan 0.000 0.508 881 D N 0.020 120.534 120.400 0.189 0.000 2.190 881 D HA -0.227 4.413 4.640 -0.000 0.000 0.200 881 D C 1.665 178.001 176.300 0.059 0.000 0.992 881 D CA 1.702 55.753 54.000 0.085 0.000 0.854 881 D CB -1.094 39.729 40.800 0.039 0.000 0.936 881 D HN 0.567 nan 8.370 nan 0.000 0.462 882 C N -1.046 118.298 119.300 0.073 0.000 2.472 882 C HA 0.107 4.567 4.460 -0.000 0.000 0.278 882 C C 1.235 176.250 174.990 0.042 0.000 1.447 882 C CA -0.050 58.992 59.018 0.040 0.000 1.773 882 C CB -0.596 27.162 27.740 0.031 0.000 1.793 882 C HN 0.080 nan 8.230 nan 0.000 0.544 883 D N 0.987 121.429 120.400 0.069 0.000 2.402 883 D HA 0.267 4.907 4.640 -0.000 0.000 0.216 883 D C 1.201 177.510 176.300 0.015 0.000 1.128 883 D CA 0.530 54.553 54.000 0.039 0.000 0.833 883 D CB 0.541 41.371 40.800 0.050 0.000 0.971 883 D HN 0.640 nan 8.370 nan 0.000 0.503 884 A N 1.981 124.810 122.820 0.015 0.000 2.842 884 A HA 0.267 4.587 4.320 -0.000 0.000 0.298 884 A C -1.830 175.750 177.584 -0.007 0.000 1.293 884 A CA -0.803 51.237 52.037 0.005 0.000 0.959 884 A CB -0.372 18.636 19.000 0.013 0.000 1.119 884 A HN -0.046 nan 8.150 nan 0.000 0.564 885 P HA -0.059 nan 4.420 nan 0.000 0.261 885 P C 0.951 178.243 177.300 -0.015 0.000 1.173 885 P CA 0.562 63.641 63.100 -0.035 0.000 0.760 885 P CB 1.119 32.792 31.700 -0.045 0.000 0.783 886 S N 2.678 118.354 115.700 -0.041 0.000 2.348 886 S HA -0.163 4.307 4.470 -0.000 0.000 0.221 886 S C 0.823 175.503 174.600 0.134 0.000 1.033 886 S CA 0.768 58.975 58.200 0.012 0.000 1.010 886 S CB -0.816 62.358 63.200 -0.044 0.000 0.891 886 S HN 0.606 nan 8.310 nan 0.000 0.442 887 H N 2.692 121.765 119.070 0.005 0.000 2.998 887 H HA 0.186 4.742 4.556 0.000 0.000 0.241 887 H C 0.527 175.861 175.328 0.011 0.000 1.852 887 H CA -0.503 55.553 56.048 0.013 0.000 1.419 887 H CB -0.668 29.106 29.762 0.020 0.000 1.793 887 H HN 0.601 nan 8.280 nan 0.000 0.553 888 N N -0.188 118.583 118.700 0.119 0.000 2.418 888 N HA 0.009 4.749 4.740 -0.000 0.000 0.283 888 N C 1.009 176.555 175.510 0.060 0.000 1.267 888 N CA -0.264 52.826 53.050 0.066 0.000 0.975 888 N CB 0.894 39.407 38.487 0.043 0.000 1.167 888 N HN 0.257 nan 8.380 nan 0.000 0.581 889 S N -1.598 114.130 115.700 0.047 0.000 2.561 889 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 889 S C 1.336 175.958 174.600 0.037 0.000 0.977 889 S CA 0.411 58.640 58.200 0.048 0.000 0.926 889 S CB -0.222 63.006 63.200 0.047 0.000 0.769 889 S HN 0.699 nan 8.310 nan 0.000 0.533 890 E N 1.314 121.534 120.200 0.032 0.000 2.216 890 E HA 0.085 4.435 4.350 -0.000 0.000 0.192 890 E C 1.800 178.413 176.600 0.022 0.000 0.988 890 E CA 0.750 57.164 56.400 0.025 0.000 0.834 890 E CB 0.098 29.811 29.700 0.022 0.000 0.772 890 E HN 0.570 nan 8.360 nan 0.000 0.479 891 K N -0.652 119.762 120.400 0.025 0.000 2.284 891 K HA 0.117 4.437 4.320 -0.000 0.000 0.198 891 K C 0.273 176.879 176.600 0.011 0.000 1.048 891 K CA 0.380 56.676 56.287 0.014 0.000 0.987 891 K CB 0.624 33.130 32.500 0.011 0.000 0.800 891 K HN -0.233 nan 8.250 nan 0.000 0.486 892 K N 1.405 121.818 120.400 0.023 0.000 2.581 892 K HA 0.159 4.479 4.320 -0.000 0.000 0.249 892 K C -1.535 175.089 176.600 0.040 0.000 0.966 892 K CA -0.391 55.911 56.287 0.024 0.000 0.811 892 K CB 1.370 33.882 32.500 0.020 0.000 1.223 892 K HN -0.220 nan 8.250 nan 0.000 0.438 893 K N 2.710 123.131 120.400 0.034 0.000 2.349 893 K HA 0.153 4.473 4.320 -0.000 0.000 0.289 893 K C -0.331 176.298 176.600 0.049 0.000 1.064 893 K CA -0.232 56.080 56.287 0.041 0.000 0.947 893 K CB 0.492 33.011 32.500 0.031 0.000 1.007 893 K HN 0.478 nan 8.250 nan 0.000 0.478 894 T N 3.660 118.257 114.554 0.072 0.000 2.817 894 T HA 0.033 4.383 4.350 -0.000 0.000 0.295 894 T C 0.439 175.168 174.700 0.048 0.000 0.958 894 T CA 0.034 62.182 62.100 0.079 0.000 1.157 894 T CB 0.340 69.298 68.868 0.150 0.000 0.898 894 T HN 0.314 nan 8.240 nan 0.000 0.536 895 E N 1.497 121.711 120.200 0.022 0.000 2.349 895 E HA 0.422 4.772 4.350 -0.000 0.000 0.265 895 E C 1.113 177.714 176.600 0.001 0.000 1.064 895 E CA -0.443 55.964 56.400 0.010 0.000 0.886 895 E CB 0.738 30.439 29.700 0.001 0.000 1.036 895 E HN 0.879 nan 8.360 nan 0.000 0.413 896 G N 2.018 110.821 108.800 0.005 0.000 2.390 896 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.299 896 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.299 896 G C -0.535 174.367 174.900 0.003 0.000 1.002 896 G CA 0.595 45.695 45.100 0.001 0.000 0.979 896 G HN 0.234 nan 8.290 nan 0.000 0.513 897 L N -0.320 120.916 121.223 0.022 0.000 2.516 897 L HA 0.671 5.011 4.340 -0.000 0.000 0.267 897 L C -0.483 176.423 176.870 0.061 0.000 0.957 897 L CA -0.963 53.900 54.840 0.038 0.000 0.860 897 L CB 2.383 44.469 42.059 0.046 0.000 1.265 897 L HN 0.079 nan 8.230 nan 0.000 0.403 898 V N 5.164 125.116 119.914 0.062 0.000 2.370 898 V HA 0.567 4.687 4.120 -0.000 0.000 0.279 898 V C -0.011 176.140 176.094 0.096 0.000 1.029 898 V CA -0.550 61.793 62.300 0.071 0.000 0.870 898 V CB 1.291 33.149 31.823 0.058 0.000 0.984 898 V HN 0.738 nan 8.190 nan 0.000 0.451 899 K N 3.898 124.362 120.400 0.106 0.000 2.350 899 K HA 0.676 4.996 4.320 -0.000 0.000 0.241 899 K C -0.880 175.801 176.600 0.135 0.000 0.994 899 K CA -0.969 55.395 56.287 0.128 0.000 0.839 899 K CB 2.321 34.894 32.500 0.122 0.000 1.244 899 K HN 0.423 nan 8.250 nan 0.000 0.443 900 L N 1.856 123.184 121.223 0.173 0.000 2.483 900 L HA 0.034 4.374 4.340 -0.000 0.000 0.276 900 L C 0.984 177.941 176.870 0.146 0.000 1.213 900 L CA -0.011 54.943 54.840 0.190 0.000 0.843 900 L CB 0.125 42.344 42.059 0.266 0.000 1.107 900 L HN 0.796 nan 8.230 nan 0.000 0.487 901 T N -0.447 114.189 114.554 0.137 0.000 2.856 901 T HA 0.109 4.459 4.350 -0.000 0.000 0.306 901 T C -1.814 172.947 174.700 0.102 0.000 1.062 901 T CA -1.389 60.774 62.100 0.104 0.000 1.083 901 T CB 0.908 69.834 68.868 0.097 0.000 0.984 901 T HN 0.387 nan 8.240 nan 0.000 0.542 902 P HA -0.059 nan 4.420 nan 0.000 0.216 902 P C 1.710 179.042 177.300 0.052 0.000 1.150 902 P CA 0.570 63.700 63.100 0.051 0.000 0.837 902 P CB -0.065 31.651 31.700 0.025 0.000 0.786 903 I N 0.177 120.780 120.570 0.055 0.000 2.163 903 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 903 I C 1.645 177.815 176.117 0.089 0.000 1.085 903 I CA 1.878 63.207 61.300 0.050 0.000 1.347 903 I CB -1.464 36.564 38.000 0.047 0.000 1.044 903 I HN 0.076 nan 8.210 nan 0.000 0.408 904 D N 0.449 120.946 120.400 0.162 0.000 2.178 904 D HA -0.183 4.457 4.640 -0.000 0.000 0.202 904 D C 2.136 178.577 176.300 0.236 0.000 0.974 904 D CA 0.863 55.039 54.000 0.293 0.000 0.841 904 D CB 0.024 41.056 40.800 0.387 0.000 0.953 904 D HN 0.392 nan 8.370 nan 0.000 0.478 905 K N 1.269 121.759 120.400 0.150 0.000 2.057 905 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 905 K C 2.102 178.711 176.600 0.015 0.000 1.050 905 K CA 0.798 57.132 56.287 0.078 0.000 0.935 905 K CB 0.194 32.744 32.500 0.083 0.000 0.715 905 K HN -0.057 nan 8.250 nan 0.000 0.439 906 R N 0.510 121.026 120.500 0.027 0.000 2.115 906 R HA -0.067 4.273 4.340 -0.000 0.000 0.230 906 R C 2.280 178.580 176.300 -0.001 0.000 1.111 906 R CA 1.422 57.524 56.100 0.004 0.000 0.976 906 R CB -0.064 30.231 30.300 -0.008 0.000 0.870 906 R HN 0.191 nan 8.270 nan 0.000 0.445 907 K N -0.016 120.397 120.400 0.021 0.000 2.097 907 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 907 K C 2.244 178.850 176.600 0.009 0.000 1.050 907 K CA 1.192 57.496 56.287 0.029 0.000 0.938 907 K CB -0.276 32.249 32.500 0.043 0.000 0.718 907 K HN 0.185 nan 8.250 nan 0.000 0.442 908 C N 1.804 121.009 119.300 -0.158 0.000 2.440 908 C HA -0.060 4.400 4.460 -0.000 0.000 0.278 908 C C 2.189 177.131 174.990 -0.079 0.000 1.295 908 C CA 0.875 59.660 59.018 -0.388 0.000 1.738 908 C CB -0.617 26.512 27.740 -1.017 0.000 1.987 908 C HN 0.430 nan 8.230 nan 0.000 0.492 909 E N -0.098 120.065 120.200 -0.063 0.000 2.110 909 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 909 E C 2.465 179.036 176.600 -0.049 0.000 0.988 909 E CA 1.037 57.407 56.400 -0.049 0.000 0.804 909 E CB -0.172 29.488 29.700 -0.066 0.000 0.745 909 E HN 0.615 nan 8.360 nan 0.000 0.458 910 R N 0.471 120.969 120.500 -0.002 0.000 2.066 910 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 910 R C 2.535 179.017 176.300 0.303 0.000 1.131 910 R CA 0.896 57.036 56.100 0.067 0.000 0.955 910 R CB -0.379 30.038 30.300 0.196 0.000 0.851 910 R HN 0.179 nan 8.270 nan 0.000 0.432 911 L N 0.493 121.885 121.223 0.282 0.000 2.012 911 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 911 L C 2.398 179.505 176.870 0.395 0.000 1.073 911 L CA 0.913 55.928 54.840 0.292 0.000 0.748 911 L CB -0.444 41.653 42.059 0.063 0.000 0.891 911 L HN 0.172 nan 8.230 nan 0.000 0.431 912 L N -0.489 120.983 121.223 0.416 0.000 2.017 912 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 912 L C 2.316 179.468 176.870 0.469 0.000 1.073 912 L CA 1.696 56.826 54.840 0.484 0.000 0.745 912 L CB -0.696 41.575 42.059 0.353 0.000 0.894 912 L HN 0.167 nan 8.230 nan 0.000 0.432 913 L N -2.305 119.063 121.223 0.241 0.000 2.083 913 L HA -0.258 4.082 4.340 -0.000 0.000 0.209 913 L C 2.475 179.622 176.870 0.463 0.000 1.083 913 L CA 1.225 56.138 54.840 0.121 0.000 0.752 913 L CB -0.314 41.398 42.059 -0.579 0.000 0.899 913 L HN 0.186 nan 8.230 nan 0.000 0.433 914 F N 0.074 120.382 119.950 0.596 0.000 2.095 914 F HA -0.275 4.253 4.527 0.000 0.000 0.298 914 F C 2.387 178.565 175.800 0.631 0.000 1.104 914 F CA 1.458 59.853 58.000 0.659 0.000 1.232 914 F CB -0.534 38.706 39.000 0.400 0.000 0.987 914 F HN -0.031 nan 8.300 nan 0.000 0.475 915 L N -2.002 119.646 121.223 0.708 0.000 2.056 915 L HA -0.262 4.078 4.340 -0.000 0.000 0.207 915 L C 2.353 179.500 176.870 0.461 0.000 1.078 915 L CA 1.443 56.620 54.840 0.561 0.000 0.749 915 L CB -1.007 41.305 42.059 0.422 0.000 0.901 915 L HN 0.143 nan 8.230 nan 0.000 0.433 916 Y N -0.482 120.058 120.300 0.400 0.000 2.165 916 Y HA -0.305 4.245 4.550 -0.000 0.000 0.286 916 Y C 2.759 178.863 175.900 0.340 0.000 1.155 916 Y CA 1.531 59.823 58.100 0.320 0.000 1.164 916 Y CB -0.371 38.235 38.460 0.242 0.000 0.978 916 Y HN 0.243 nan 8.280 nan 0.000 0.513 917 C N -1.423 118.219 119.300 0.569 0.000 2.481 917 C HA -0.074 4.386 4.460 -0.000 0.000 0.275 917 C C 1.089 176.288 174.990 0.348 0.000 1.419 917 C CA -0.082 59.207 59.018 0.452 0.000 1.773 917 C CB -2.005 26.036 27.740 0.502 0.000 1.862 917 C HN 0.354 nan 8.230 nan 0.000 0.530 918 H N 1.944 121.193 119.070 0.299 0.000 2.928 918 H HA 0.012 4.568 4.556 -0.000 0.000 0.338 918 H C 1.805 177.203 175.328 0.117 0.000 1.047 918 H CA 0.594 56.723 56.048 0.135 0.000 1.435 918 H CB 0.788 30.609 29.762 0.097 0.000 1.428 918 H HN 0.376 nan 8.280 nan 0.000 0.590 919 E N 5.068 125.159 120.200 -0.181 0.000 2.265 919 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 919 E C 0.678 177.372 176.600 0.157 0.000 0.996 919 E CA 1.140 57.531 56.400 -0.015 0.000 0.832 919 E CB -0.009 29.619 29.700 -0.119 0.000 0.756 919 E HN 0.685 nan 8.360 nan 0.000 0.491 920 M N 1.321 121.166 119.600 0.408 0.000 2.428 920 M HA 0.100 4.580 4.480 -0.000 0.000 0.239 920 M C 1.861 178.396 176.300 0.391 0.000 1.121 920 M CA 0.668 56.191 55.300 0.372 0.000 1.019 920 M CB -0.011 32.822 32.600 0.388 0.000 1.485 920 M HN 0.166 nan 8.290 nan 0.000 0.484 921 S N 0.543 116.472 115.700 0.382 0.000 2.489 921 S HA -0.068 4.401 4.470 -0.000 0.000 0.228 921 S C 1.774 176.529 174.600 0.259 0.000 0.995 921 S CA 0.205 58.635 58.200 0.383 0.000 0.934 921 S CB -0.462 62.928 63.200 0.316 0.000 0.771 921 S HN 0.390 nan 8.310 nan 0.000 0.522 922 L N 2.566 123.884 121.223 0.157 0.000 2.021 922 L HA -0.079 4.261 4.340 -0.000 0.000 0.215 922 L C 2.675 179.503 176.870 -0.069 0.000 1.074 922 L CA 2.072 56.950 54.840 0.062 0.000 0.760 922 L CB -1.347 40.736 42.059 0.041 0.000 0.889 922 L HN 0.420 nan 8.230 nan 0.000 0.433 923 A N -1.960 120.711 122.820 -0.247 0.000 2.178 923 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 923 A C 1.566 178.713 177.584 -0.727 0.000 1.157 923 A CA 1.590 53.297 52.037 -0.550 0.000 0.689 923 A CB -0.865 17.665 19.000 -0.784 0.000 0.787 923 A HN 0.529 nan 8.150 nan 0.000 0.465 924 F N -1.070 118.873 119.950 -0.012 0.000 2.661 924 F HA 0.197 4.725 4.527 0.001 0.000 0.306 924 F C 2.084 177.825 175.800 -0.099 0.000 1.094 924 F CA -0.170 57.799 58.000 -0.052 0.000 1.254 924 F CB -0.026 38.958 39.000 -0.027 0.000 1.040 924 F HN 0.190 nan 8.300 nan 0.000 0.562 925 Q N 0.088 119.901 119.800 0.021 0.000 2.062 925 Q HA -0.016 4.324 4.340 -0.000 0.000 0.196 925 Q C 0.055 176.079 176.000 0.040 0.000 0.967 925 Q CA 0.947 56.746 55.803 -0.007 0.000 0.832 925 Q CB 0.176 28.985 28.738 0.119 0.000 0.899 925 Q HN 0.236 nan 8.270 nan 0.000 0.442 926 D N 0.145 120.558 120.400 0.022 0.000 2.340 926 D HA 0.324 4.964 4.640 -0.000 0.000 0.243 926 D C -2.477 173.811 176.300 -0.020 0.000 0.988 926 D CA -1.798 52.212 54.000 0.017 0.000 0.959 926 D CB 0.969 41.779 40.800 0.018 0.000 1.226 926 D HN -0.186 nan 8.370 nan 0.000 0.509 927 P HA -0.026 nan 4.420 nan 0.000 0.265 927 P C -0.258 177.006 177.300 -0.060 0.000 1.187 927 P CA -0.114 62.986 63.100 0.000 0.000 0.766 927 P CB 0.501 32.222 31.700 0.035 0.000 0.820 928 V N 5.943 125.767 119.914 -0.151 0.000 2.540 928 V HA 0.038 4.157 4.120 -0.000 0.000 0.297 928 V C -1.754 174.244 176.094 -0.159 0.000 1.024 928 V CA -0.935 61.137 62.300 -0.380 0.000 1.105 928 V CB -0.287 30.870 31.823 -1.110 0.000 0.938 928 V HN 0.601 nan 8.190 nan 0.000 0.482 929 P HA 0.081 nan 4.420 nan 0.000 0.266 929 P C 0.926 178.264 177.300 0.064 0.000 1.195 929 P CA 0.026 63.108 63.100 -0.031 0.000 0.768 929 P CB 0.442 32.108 31.700 -0.057 0.000 0.838 930 L N 1.673 122.966 121.223 0.117 0.000 2.265 930 L HA -0.149 4.190 4.340 -0.000 0.000 0.215 930 L C 2.063 179.005 176.870 0.121 0.000 1.117 930 L CA 1.791 56.736 54.840 0.175 0.000 0.782 930 L CB -1.174 40.914 42.059 0.047 0.000 0.914 930 L HN 0.497 nan 8.230 nan 0.000 0.441 931 T N -3.684 110.904 114.554 0.057 0.000 3.113 931 T HA 0.043 4.393 4.350 -0.000 0.000 0.263 931 T C 0.751 175.477 174.700 0.044 0.000 1.143 931 T CA -0.120 62.005 62.100 0.043 0.000 1.090 931 T CB -0.493 68.386 68.868 0.020 0.000 0.922 931 T HN -0.002 nan 8.240 nan 0.000 0.521 932 V N 4.019 123.947 119.914 0.024 0.000 2.439 932 V HA 0.235 4.355 4.120 -0.000 0.000 0.271 932 V C -2.107 174.054 176.094 0.112 0.000 1.040 932 V CA -1.951 60.365 62.300 0.026 0.000 1.002 932 V CB 0.411 32.154 31.823 -0.133 0.000 1.000 932 V HN 0.281 nan 8.190 nan 0.000 0.477 933 P HA 0.059 nan 4.420 nan 0.000 0.261 933 P C 0.351 177.809 177.300 0.264 0.000 1.183 933 P CA 0.445 63.651 63.100 0.177 0.000 0.761 933 P CB 0.158 31.943 31.700 0.143 0.000 0.785 934 D N 0.148 120.669 120.400 0.201 0.000 3.006 934 D HA -0.287 4.353 4.640 -0.000 0.000 0.208 934 D C 0.846 177.267 176.300 0.203 0.000 1.116 934 D CA 1.030 55.154 54.000 0.205 0.000 0.998 934 D CB -1.450 39.475 40.800 0.207 0.000 1.124 934 D HN 0.476 nan 8.370 nan 0.000 0.413 935 Y N 0.374 120.636 120.300 -0.063 0.000 2.070 935 Y HA -0.274 4.277 4.550 0.000 0.000 0.280 935 Y C 2.122 177.756 175.900 -0.444 0.000 1.148 935 Y CA 2.102 59.853 58.100 -0.581 0.000 1.125 935 Y CB -0.557 37.301 38.460 -1.004 0.000 0.975 935 Y HN 0.094 nan 8.280 nan 0.000 0.492 936 Y N 0.216 120.509 120.300 -0.013 0.000 2.632 936 Y HA -0.019 4.531 4.550 -0.000 0.000 0.301 936 Y C 2.095 177.963 175.900 -0.053 0.000 1.172 936 Y CA 0.734 58.807 58.100 -0.045 0.000 1.328 936 Y CB -0.295 38.192 38.460 0.044 0.000 1.016 936 Y HN 0.124 nan 8.280 nan 0.000 0.529 937 K N -0.492 119.938 120.400 0.051 0.000 2.262 937 K HA 0.092 4.412 4.320 -0.000 0.000 0.200 937 K C 1.449 178.049 176.600 0.000 0.000 1.049 937 K CA 0.746 57.061 56.287 0.046 0.000 0.979 937 K CB 0.156 32.693 32.500 0.062 0.000 0.773 937 K HN 0.329 nan 8.250 nan 0.000 0.474 938 I N 0.522 121.058 120.570 -0.056 0.000 2.810 938 I HA -0.013 4.157 4.170 -0.000 0.000 0.262 938 I C 0.391 176.418 176.117 -0.148 0.000 1.131 938 I CA 0.159 61.420 61.300 -0.065 0.000 1.453 938 I CB 0.441 38.450 38.000 0.014 0.000 1.161 938 I HN -0.065 nan 8.210 nan 0.000 0.444 939 I N 2.794 123.157 120.570 -0.344 0.000 2.287 939 I HA 0.112 4.282 4.170 -0.000 0.000 0.290 939 I C 0.899 176.937 176.117 -0.131 0.000 1.069 939 I CA 0.123 61.214 61.300 -0.348 0.000 1.237 939 I CB 0.901 38.422 38.000 -0.798 0.000 1.418 939 I HN 0.131 nan 8.210 nan 0.000 0.481 940 K N 4.028 124.401 120.400 -0.045 0.000 2.314 940 K HA 0.075 4.395 4.320 -0.000 0.000 0.198 940 K C 0.139 176.762 176.600 0.039 0.000 1.045 940 K CA 0.566 56.864 56.287 0.018 0.000 0.988 940 K CB 0.083 32.588 32.500 0.009 0.000 0.783 940 K HN 0.496 nan 8.250 nan 0.000 0.484 941 N N 1.891 120.606 118.700 0.024 0.000 2.918 941 N HA 0.138 4.878 4.740 -0.000 0.000 0.270 941 N C -2.718 172.823 175.510 0.051 0.000 1.536 941 N CA -1.150 51.922 53.050 0.036 0.000 0.877 941 N CB 1.455 39.954 38.487 0.019 0.000 1.190 941 N HN 0.006 nan 8.380 nan 0.000 0.492 942 P HA 0.103 nan 4.420 nan 0.000 0.270 942 P C -0.629 176.725 177.300 0.090 0.000 1.223 942 P CA -0.196 62.999 63.100 0.159 0.000 0.785 942 P CB 1.053 32.965 31.700 0.354 0.000 0.923 943 M N 1.666 121.306 119.600 0.067 0.000 2.490 943 M HA 0.340 4.820 4.480 -0.000 0.000 0.286 943 M C -2.245 174.041 176.300 -0.022 0.000 1.185 943 M CA -0.265 55.033 55.300 -0.002 0.000 0.912 943 M CB 1.962 34.530 32.600 -0.053 0.000 1.744 943 M HN 0.542 nan 8.290 nan 0.000 0.494 944 D N 3.117 123.486 120.400 -0.052 0.000 2.615 944 D HA 0.325 4.965 4.640 -0.000 0.000 0.267 944 D C 0.004 176.240 176.300 -0.107 0.000 1.236 944 D CA -0.603 53.365 54.000 -0.053 0.000 0.839 944 D CB 0.822 41.616 40.800 -0.009 0.000 1.380 944 D HN 0.688 nan 8.370 nan 0.000 0.433 945 L N 0.508 121.655 121.223 -0.126 0.000 2.046 945 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 945 L C 2.717 179.586 176.870 -0.000 0.000 1.077 945 L CA 2.075 56.806 54.840 -0.181 0.000 0.747 945 L CB -0.669 41.098 42.059 -0.487 0.000 0.896 945 L HN 0.556 nan 8.230 nan 0.000 0.432 946 S N -1.407 114.344 115.700 0.085 0.000 2.399 946 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 946 S C 1.916 176.555 174.600 0.065 0.000 1.022 946 S CA 1.698 59.990 58.200 0.154 0.000 0.983 946 S CB -0.693 62.584 63.200 0.129 0.000 0.803 946 S HN 0.365 nan 8.310 nan 0.000 0.480 947 T N 2.625 117.188 114.554 0.016 0.000 2.777 947 T HA 0.176 4.526 4.350 -0.000 0.000 0.266 947 T C 1.727 176.424 174.700 -0.004 0.000 1.040 947 T CA 1.394 63.492 62.100 -0.003 0.000 1.141 947 T CB -0.419 68.440 68.868 -0.015 0.000 0.868 947 T HN 0.423 nan 8.240 nan 0.000 0.444 948 I N 0.894 121.445 120.570 -0.031 0.000 2.252 948 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 948 I C 2.616 178.773 176.117 0.066 0.000 1.102 948 I CA 1.205 62.504 61.300 -0.002 0.000 1.385 948 I CB -0.343 37.478 38.000 -0.298 0.000 1.064 948 I HN 0.193 nan 8.210 nan 0.000 0.414 949 K N 1.641 122.076 120.400 0.058 0.000 2.063 949 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 949 K C 2.253 178.881 176.600 0.046 0.000 1.048 949 K CA 1.699 58.034 56.287 0.080 0.000 0.928 949 K CB -0.046 32.531 32.500 0.127 0.000 0.713 949 K HN 0.132 nan 8.250 nan 0.000 0.442 950 K N 0.555 120.972 120.400 0.028 0.000 2.025 950 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 950 K C 2.136 178.723 176.600 -0.021 0.000 1.049 950 K CA 1.331 57.617 56.287 -0.001 0.000 0.933 950 K CB 0.003 32.498 32.500 -0.009 0.000 0.714 950 K HN 0.102 nan 8.250 nan 0.000 0.438 951 R N 0.361 120.835 120.500 -0.045 0.000 2.120 951 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 951 R C 2.353 178.590 176.300 -0.105 0.000 1.123 951 R CA 1.109 57.109 56.100 -0.167 0.000 0.975 951 R CB -0.328 29.741 30.300 -0.384 0.000 0.866 951 R HN 0.194 nan 8.270 nan 0.000 0.446 952 L N 0.761 122.045 121.223 0.102 0.000 2.093 952 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 952 L C 2.142 179.063 176.870 0.085 0.000 1.085 952 L CA 1.785 56.744 54.840 0.198 0.000 0.755 952 L CB -0.221 41.943 42.059 0.174 0.000 0.904 952 L HN 0.016 nan 8.230 nan 0.000 0.435 953 Q N 0.099 119.919 119.800 0.034 0.000 2.354 953 Q HA 0.031 4.371 4.340 -0.000 0.000 0.203 953 Q C 0.268 176.256 176.000 -0.019 0.000 0.933 953 Q CA 0.303 56.111 55.803 0.009 0.000 0.901 953 Q CB -0.048 28.690 28.738 -0.001 0.000 1.007 953 Q HN 0.522 nan 8.270 nan 0.000 0.495 954 E N 1.721 121.903 120.200 -0.029 0.000 2.502 954 E HA -0.078 4.272 4.350 -0.000 0.000 0.261 954 E C -0.598 175.961 176.600 -0.068 0.000 0.974 954 E CA 0.038 56.411 56.400 -0.044 0.000 0.936 954 E CB 0.305 29.978 29.700 -0.045 0.000 0.926 954 E HN 0.243 nan 8.360 nan 0.000 0.459 955 D N 1.286 121.611 120.400 -0.124 0.000 2.443 955 D HA -0.064 4.576 4.640 -0.000 0.000 0.239 955 D C -0.148 176.042 176.300 -0.184 0.000 1.136 955 D CA 0.500 54.306 54.000 -0.325 0.000 0.879 955 D CB 0.303 40.811 40.800 -0.486 0.000 1.195 955 D HN 0.493 nan 8.370 nan 0.000 0.443 956 Y N -0.636 119.671 120.300 0.011 0.000 3.389 956 Y HA -0.300 4.250 4.550 -0.000 0.000 0.213 956 Y C 1.113 177.006 175.900 -0.012 0.000 1.272 956 Y CA 0.024 58.127 58.100 0.006 0.000 1.444 956 Y CB -1.770 36.691 38.460 0.002 0.000 1.445 956 Y HN 0.217 nan 8.280 nan 0.000 0.583 957 S N 1.374 117.119 115.700 0.076 0.000 2.569 957 S HA 0.147 4.617 4.470 -0.000 0.000 0.274 957 S C 1.321 175.912 174.600 -0.015 0.000 1.353 957 S CA -0.030 58.167 58.200 -0.005 0.000 1.023 957 S CB 0.566 63.768 63.200 0.004 0.000 0.876 957 S HN 0.474 nan 8.310 nan 0.000 0.540 958 M N 1.553 121.061 119.600 -0.153 0.000 2.561 958 M HA 0.275 4.755 4.480 -0.000 0.000 0.238 958 M C -0.949 175.333 176.300 -0.030 0.000 1.131 958 M CA 0.014 55.243 55.300 -0.118 0.000 1.046 958 M CB -0.183 32.312 32.600 -0.174 0.000 1.532 958 M HN 0.458 nan 8.290 nan 0.000 0.497 959 Y N 2.160 122.519 120.300 0.099 0.000 2.404 959 Y HA 0.315 4.865 4.550 -0.000 0.000 0.344 959 Y C 1.488 177.458 175.900 0.115 0.000 0.995 959 Y CA -1.008 57.170 58.100 0.129 0.000 1.201 959 Y CB 0.830 39.427 38.460 0.228 0.000 1.151 959 Y HN 0.323 nan 8.280 nan 0.000 0.517 960 S N 1.961 117.803 115.700 0.238 0.000 2.497 960 S HA 0.202 4.672 4.470 -0.000 0.000 0.221 960 S C 0.174 174.845 174.600 0.119 0.000 1.037 960 S CA -0.144 58.146 58.200 0.150 0.000 0.920 960 S CB 0.146 63.405 63.200 0.098 0.000 0.800 960 S HN 0.645 nan 8.310 nan 0.000 0.505 961 K N -0.380 120.070 120.400 0.083 0.000 2.533 961 K HA 0.524 4.844 4.320 -0.000 0.000 0.272 961 K C -3.071 173.424 176.600 -0.174 0.000 0.985 961 K CA -1.994 54.290 56.287 -0.004 0.000 0.876 961 K CB 0.963 33.441 32.500 -0.037 0.000 1.452 961 K HN -0.327 nan 8.250 nan 0.000 0.439 962 P HA -0.214 nan 4.420 nan 0.000 0.216 962 P C 0.461 177.117 177.300 -1.074 0.000 1.154 962 P CA 1.565 64.093 63.100 -0.953 0.000 0.865 962 P CB 0.141 31.400 31.700 -0.735 0.000 0.789 963 E N -0.750 119.121 120.200 -0.548 0.000 2.171 963 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 963 E C 1.643 178.072 176.600 -0.284 0.000 0.997 963 E CA 1.268 57.451 56.400 -0.362 0.000 0.810 963 E CB -0.804 28.775 29.700 -0.202 0.000 0.738 963 E HN 0.337 nan 8.360 nan 0.000 0.467 964 D N -0.363 119.885 120.400 -0.254 0.000 2.097 964 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 964 D C 1.798 178.020 176.300 -0.130 0.000 0.989 964 D CA 1.079 55.044 54.000 -0.058 0.000 0.827 964 D CB -0.342 40.556 40.800 0.164 0.000 0.966 964 D HN 0.383 nan 8.370 nan 0.000 0.456 965 F N 0.117 119.830 119.950 -0.395 0.000 2.367 965 F HA 0.062 4.589 4.527 0.000 0.000 0.298 965 F C 2.057 177.834 175.800 -0.037 0.000 1.094 965 F CA 0.140 57.759 58.000 -0.635 0.000 1.409 965 F CB -1.094 37.366 39.000 -0.899 0.000 1.064 965 F HN -0.225 nan 8.300 nan 0.000 0.528 966 V N 1.465 121.399 119.914 0.034 0.000 2.407 966 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 966 V C 2.948 179.173 176.094 0.219 0.000 1.055 966 V CA 1.798 64.282 62.300 0.307 0.000 1.049 966 V CB -1.423 30.423 31.823 0.038 0.000 0.662 966 V HN 0.551 nan 8.190 nan 0.000 0.455 967 A N -0.237 122.624 122.820 0.069 0.000 1.902 967 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 967 A C 2.001 179.608 177.584 0.040 0.000 1.181 967 A CA 2.099 54.170 52.037 0.056 0.000 0.623 967 A CB -0.581 18.439 19.000 0.032 0.000 0.818 967 A HN 0.528 nan 8.150 nan 0.000 0.443 968 D N -1.090 119.325 120.400 0.026 0.000 2.117 968 D HA -0.067 4.573 4.640 -0.000 0.000 0.198 968 D C 1.570 177.747 176.300 -0.204 0.000 0.982 968 D CA 0.912 54.875 54.000 -0.061 0.000 0.828 968 D CB -0.376 40.406 40.800 -0.031 0.000 0.967 968 D HN 0.434 nan 8.370 nan 0.000 0.464 969 F N 1.214 121.026 119.950 -0.230 0.000 2.102 969 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 969 F C 2.500 177.886 175.800 -0.690 0.000 1.105 969 F CA 1.147 58.798 58.000 -0.582 0.000 1.239 969 F CB -0.218 38.237 39.000 -0.909 0.000 0.991 969 F HN -0.144 nan 8.300 nan 0.000 0.474 970 R N -0.415 120.036 120.500 -0.082 0.000 2.120 970 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 970 R C 2.089 178.366 176.300 -0.039 0.000 1.123 970 R CA 1.087 57.227 56.100 0.068 0.000 0.975 970 R CB -0.733 29.670 30.300 0.171 0.000 0.866 970 R HN 0.234 nan 8.270 nan 0.000 0.446 971 L N 1.241 122.408 121.223 -0.094 0.000 2.083 971 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 971 L C 1.886 178.673 176.870 -0.138 0.000 1.083 971 L CA 1.549 56.344 54.840 -0.075 0.000 0.752 971 L CB -0.241 41.785 42.059 -0.055 0.000 0.899 971 L HN 0.126 nan 8.230 nan 0.000 0.433 972 I N -1.244 119.124 120.570 -0.337 0.000 2.163 972 I HA -0.337 3.832 4.170 -0.000 0.000 0.243 972 I C 2.150 178.082 176.117 -0.308 0.000 1.085 972 I CA 1.484 62.548 61.300 -0.393 0.000 1.347 972 I CB -0.451 37.117 38.000 -0.720 0.000 1.044 972 I HN 0.180 nan 8.210 nan 0.000 0.408 973 F N 0.885 120.784 119.950 -0.085 0.000 2.259 973 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 973 F C 2.651 178.448 175.800 -0.005 0.000 1.088 973 F CA 0.871 58.818 58.000 -0.087 0.000 1.358 973 F CB -1.122 37.817 39.000 -0.101 0.000 1.040 973 F HN 0.097 nan 8.300 nan 0.000 0.505 974 Q N 0.165 120.051 119.800 0.143 0.000 2.079 974 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 974 Q C 1.902 177.959 176.000 0.096 0.000 0.974 974 Q CA 1.328 57.195 55.803 0.107 0.000 0.840 974 Q CB -0.325 28.456 28.738 0.071 0.000 0.898 974 Q HN 0.350 nan 8.270 nan 0.000 0.430 975 N N 0.519 119.269 118.700 0.083 0.000 2.142 975 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 975 N C 1.857 177.485 175.510 0.197 0.000 1.023 975 N CA 0.975 54.084 53.050 0.099 0.000 0.852 975 N CB -0.744 37.798 38.487 0.093 0.000 0.998 975 N HN 0.262 nan 8.380 nan 0.000 0.424 976 C N 1.151 120.598 119.300 0.245 0.000 2.413 976 C HA 0.026 4.486 4.460 -0.000 0.000 0.276 976 C C 2.760 177.907 174.990 0.262 0.000 1.236 976 C CA 1.315 60.535 59.018 0.337 0.000 1.735 976 C CB -1.219 26.757 27.740 0.393 0.000 2.031 976 C HN 0.472 nan 8.230 nan 0.000 0.474 977 A N -0.338 122.594 122.820 0.187 0.000 1.969 977 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 977 A C 1.997 179.643 177.584 0.104 0.000 1.169 977 A CA 2.003 54.118 52.037 0.130 0.000 0.635 977 A CB -0.688 18.373 19.000 0.101 0.000 0.810 977 A HN 0.789 nan 8.150 nan 0.000 0.445 978 E N -0.974 119.295 120.200 0.114 0.000 2.028 978 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 978 E C 1.661 178.319 176.600 0.097 0.000 0.984 978 E CA 1.471 57.920 56.400 0.082 0.000 0.800 978 E CB -0.405 29.332 29.700 0.063 0.000 0.758 978 E HN 0.512 nan 8.360 nan 0.000 0.448 979 F N 1.338 121.288 119.950 0.001 0.000 2.098 979 F HA 0.109 4.636 4.527 -0.000 0.000 0.294 979 F C 0.602 176.432 175.800 0.050 0.000 1.107 979 F CA 0.707 58.707 58.000 0.001 0.000 1.234 979 F CB -0.104 38.909 39.000 0.023 0.000 1.002 979 F HN -0.102 nan 8.300 nan 0.000 0.472 980 N N 2.402 121.133 118.700 0.052 0.000 2.518 980 N HA -0.014 4.726 4.740 -0.000 0.000 0.266 980 N C -0.331 175.130 175.510 -0.082 0.000 1.196 980 N CA -0.103 52.914 53.050 -0.055 0.000 0.947 980 N CB 0.416 38.995 38.487 0.153 0.000 1.098 980 N HN 0.220 nan 8.380 nan 0.000 0.450 981 E N 1.677 121.810 120.200 -0.111 0.000 2.415 981 E HA 0.125 4.475 4.350 -0.000 0.000 0.262 981 E C -2.028 174.559 176.600 -0.021 0.000 1.038 981 E CA -1.370 54.986 56.400 -0.074 0.000 0.921 981 E CB -0.231 29.427 29.700 -0.070 0.000 0.950 981 E HN 0.282 nan 8.360 nan 0.000 0.438 982 P HA -0.051 nan 4.420 nan 0.000 0.265 982 P C 0.090 177.395 177.300 0.008 0.000 1.193 982 P CA 0.613 63.715 63.100 0.004 0.000 0.765 982 P CB 0.295 31.994 31.700 -0.002 0.000 0.823 983 D N 0.364 120.776 120.400 0.020 0.000 3.059 983 D HA -0.168 4.472 4.640 -0.000 0.000 0.220 983 D C -0.245 176.070 176.300 0.025 0.000 1.169 983 D CA 1.431 55.443 54.000 0.022 0.000 0.902 983 D CB -1.278 39.530 40.800 0.013 0.000 1.116 983 D HN 0.406 nan 8.370 nan 0.000 0.417 984 S N -1.255 114.463 115.700 0.029 0.000 2.614 984 S HA 0.316 4.786 4.470 -0.000 0.000 0.265 984 S C 1.420 176.051 174.600 0.051 0.000 1.303 984 S CA -0.156 58.062 58.200 0.031 0.000 1.000 984 S CB 1.418 64.633 63.200 0.025 0.000 0.935 984 S HN 0.223 nan 8.310 nan 0.000 0.551 985 E N 0.214 120.442 120.200 0.048 0.000 2.058 985 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 985 E C 1.967 178.621 176.600 0.091 0.000 0.997 985 E CA 1.497 57.932 56.400 0.058 0.000 0.801 985 E CB -0.449 29.276 29.700 0.042 0.000 0.746 985 E HN 0.531 nan 8.360 nan 0.000 0.450 986 V N 1.310 121.281 119.914 0.096 0.000 2.358 986 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 986 V C 2.338 178.576 176.094 0.240 0.000 1.047 986 V CA 1.698 64.085 62.300 0.146 0.000 1.035 986 V CB -0.725 31.162 31.823 0.107 0.000 0.658 986 V HN 0.300 nan 8.190 nan 0.000 0.452 987 A N 0.655 123.580 122.820 0.175 0.000 1.902 987 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 987 A C 2.071 179.739 177.584 0.141 0.000 1.181 987 A CA 2.116 54.252 52.037 0.165 0.000 0.623 987 A CB -0.674 18.387 19.000 0.102 0.000 0.818 987 A HN 0.583 nan 8.150 nan 0.000 0.443 988 N N 0.394 119.161 118.700 0.112 0.000 2.188 988 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 988 N C 1.817 177.391 175.510 0.107 0.000 1.018 988 N CA 1.462 54.563 53.050 0.086 0.000 0.858 988 N CB -0.560 37.967 38.487 0.066 0.000 0.989 988 N HN 0.483 nan 8.380 nan 0.000 0.426 989 A N 0.570 123.495 122.820 0.175 0.000 1.930 989 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 989 A C 2.369 180.074 177.584 0.202 0.000 1.175 989 A CA 1.743 53.921 52.037 0.235 0.000 0.627 989 A CB -1.068 18.139 19.000 0.346 0.000 0.815 989 A HN 0.339 nan 8.150 nan 0.000 0.443 990 G N 0.055 108.999 108.800 0.239 0.000 2.418 990 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 990 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 990 G C 1.380 176.215 174.900 -0.109 0.000 1.158 990 G CA 1.089 46.176 45.100 -0.022 0.000 0.771 990 G HN 0.354 nan 8.290 nan 0.000 0.545 991 I N 0.842 121.390 120.570 -0.037 0.000 2.226 991 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 991 I C 2.535 178.570 176.117 -0.137 0.000 1.100 991 I CA 1.232 62.479 61.300 -0.089 0.000 1.374 991 I CB -0.825 37.160 38.000 -0.024 0.000 1.057 991 I HN 0.148 nan 8.210 nan 0.000 0.413 992 K N 0.946 121.296 120.400 -0.083 0.000 2.026 992 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 992 K C 2.074 178.555 176.600 -0.197 0.000 1.048 992 K CA 1.209 57.447 56.287 -0.081 0.000 0.929 992 K CB -0.366 32.136 32.500 0.002 0.000 0.713 992 K HN 0.061 nan 8.250 nan 0.000 0.439 993 L N 1.406 122.460 121.223 -0.283 0.000 2.093 993 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 993 L C 2.160 178.742 176.870 -0.480 0.000 1.085 993 L CA 1.786 56.419 54.840 -0.344 0.000 0.755 993 L CB -0.500 41.422 42.059 -0.228 0.000 0.904 993 L HN 0.357 nan 8.230 nan 0.000 0.435 994 E N -0.934 118.731 120.200 -0.890 0.000 2.051 994 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 994 E C 1.780 178.091 176.600 -0.480 0.000 0.991 994 E CA 1.262 56.858 56.400 -1.339 0.000 0.799 994 E CB -0.012 29.042 29.700 -1.077 0.000 0.748 994 E HN 0.520 nan 8.360 nan 0.000 0.449 995 N N -0.070 118.467 118.700 -0.271 0.000 2.166 995 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 995 N C 1.626 177.107 175.510 -0.048 0.000 1.019 995 N CA 1.045 54.022 53.050 -0.122 0.000 0.856 995 N CB -0.574 37.872 38.487 -0.069 0.000 0.993 995 N HN 0.306 nan 8.380 nan 0.000 0.426 996 Y N 0.856 121.052 120.300 -0.173 0.000 2.145 996 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 996 Y C 2.275 178.108 175.900 -0.111 0.000 1.145 996 Y CA 1.114 59.143 58.100 -0.117 0.000 1.148 996 Y CB -0.827 37.567 38.460 -0.109 0.000 0.981 996 Y HN -0.002 nan 8.280 nan 0.000 0.507 997 F N 1.294 121.121 119.950 -0.205 0.000 2.069 997 F HA -0.207 4.320 4.527 0.000 0.000 0.298 997 F C 2.176 177.834 175.800 -0.236 0.000 1.113 997 F CA 2.229 60.083 58.000 -0.243 0.000 1.214 997 F CB -0.476 38.474 39.000 -0.084 0.000 0.978 997 F HN 0.020 nan 8.300 nan 0.000 0.474 998 E N 0.671 120.683 120.200 -0.314 0.000 2.110 998 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 998 E C 2.112 178.502 176.600 -0.350 0.000 0.988 998 E CA 1.608 57.794 56.400 -0.356 0.000 0.804 998 E CB -0.486 29.134 29.700 -0.133 0.000 0.745 998 E HN 0.660 nan 8.360 nan 0.000 0.458 999 E N 0.545 120.567 120.200 -0.297 0.000 2.047 999 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 999 E C 2.369 178.753 176.600 -0.360 0.000 0.987 999 E CA 0.599 56.841 56.400 -0.264 0.000 0.799 999 E CB -0.144 29.436 29.700 -0.201 0.000 0.752 999 E HN 0.191 nan 8.360 nan 0.000 0.449 1000 L N 0.611 121.522 121.223 -0.521 0.000 2.083 1000 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 1000 L C 2.547 179.153 176.870 -0.441 0.000 1.083 1000 L CA 0.432 54.931 54.840 -0.569 0.000 0.752 1000 L CB -0.294 41.328 42.059 -0.728 0.000 0.899 1000 L HN 0.170 nan 8.230 nan 0.000 0.433 1001 L N 0.025 120.920 121.223 -0.546 0.000 2.083 1001 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 1001 L C 2.444 179.214 176.870 -0.166 0.000 1.083 1001 L CA 1.775 56.383 54.840 -0.385 0.000 0.752 1001 L CB -0.443 41.244 42.059 -0.620 0.000 0.899 1001 L HN 0.093 nan 8.230 nan 0.000 0.433 1002 K N -0.736 119.544 120.400 -0.201 0.000 2.211 1002 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 1002 K C 1.703 178.239 176.600 -0.106 0.000 1.050 1002 K CA 1.195 57.411 56.287 -0.118 0.000 0.945 1002 K CB -0.185 32.241 32.500 -0.124 0.000 0.732 1002 K HN 0.378 nan 8.250 nan 0.000 0.451 1003 N N 0.748 119.354 118.700 -0.157 0.000 2.300 1003 N HA -0.040 4.700 4.740 -0.000 0.000 0.179 1003 N C 1.654 177.078 175.510 -0.142 0.000 1.016 1003 N CA 0.866 53.829 53.050 -0.144 0.000 0.876 1003 N CB 0.064 38.440 38.487 -0.184 0.000 0.979 1003 N HN 0.135 nan 8.380 nan 0.000 0.432 1004 L N -1.023 120.099 121.223 -0.168 0.000 2.375 1004 L HA 0.041 4.381 4.340 -0.000 0.000 0.215 1004 L C -0.070 176.500 176.870 -0.501 0.000 1.108 1004 L CA 0.607 55.279 54.840 -0.280 0.000 0.830 1004 L CB 0.093 42.000 42.059 -0.253 0.000 0.959 1004 L HN 0.078 nan 8.230 nan 0.000 0.457 1005 Y N 0.290 120.557 120.300 -0.055 0.000 2.511 1005 Y HA 0.293 4.843 4.550 -0.000 0.000 0.356 1005 Y C -1.812 174.057 175.900 -0.052 0.000 1.002 1005 Y CA -2.418 55.658 58.100 -0.041 0.000 1.127 1005 Y CB -0.041 38.394 38.460 -0.042 0.000 1.137 1005 Y HN 0.009 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 63.104 63.100 0.006 0.000 0.800 1006 P CB 0.000 31.685 31.700 -0.025 0.000 0.726