REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3o35_1_A DATA FIRST_RESID 824 DATA SEQUENCE PNEDWCAVCQ NGGELLCCEK CPKVFHLSCH VPTLTNFPSG EWICTFCRDL DATA SEQUENCE SKPEVEYDCD AXXXXXEKKK TEGLVKLTPI DKRKCERLLL FLYCHEMSLA DATA SEQUENCE FQDPVPLTVP DYYKIIKNPM DLSTIKKRLQ EDYSMYSKPE DFVADFRLIF DATA SEQUENCE QNCAEFNEPD SEVANAGIKL ENYFEELLKN LYP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 824 P HA 0.000 nan 4.420 nan 0.000 0.216 824 P C 0.000 177.319 177.300 0.031 0.000 1.155 824 P CA 0.000 63.148 63.100 0.080 0.000 0.800 824 P CB 0.000 31.756 31.700 0.092 0.000 0.726 825 N N -0.326 118.384 118.700 0.017 0.000 2.171 825 N HA 0.059 4.799 4.740 0.001 0.000 0.212 825 N C 0.125 175.618 175.510 -0.028 0.000 1.184 825 N CA -0.434 52.611 53.050 -0.009 0.000 0.888 825 N CB 0.834 39.321 38.487 -0.000 0.000 1.038 825 N HN 0.142 nan 8.380 nan 0.000 0.517 826 E N 0.328 120.512 120.200 -0.026 0.000 2.392 826 E HA 0.022 4.372 4.350 0.001 0.000 0.259 826 E C -0.144 176.391 176.600 -0.108 0.000 1.108 826 E CA -0.181 56.200 56.400 -0.030 0.000 0.916 826 E CB 0.815 30.510 29.700 -0.009 0.000 0.989 826 E HN 0.279 nan 8.360 nan 0.000 0.432 827 D N 1.179 121.482 120.400 -0.162 0.000 2.355 827 D HA 0.032 4.672 4.640 0.001 0.000 0.206 827 D C -0.401 175.442 176.300 -0.760 0.000 1.010 827 D CA 0.545 54.240 54.000 -0.508 0.000 0.875 827 D CB 0.276 40.653 40.800 -0.704 0.000 0.966 827 D HN 0.308 nan 8.370 nan 0.000 0.512 828 W N 0.401 121.671 121.300 -0.050 0.000 2.844 828 W HA 0.370 5.029 4.660 -0.001 0.000 0.340 828 W C -0.057 176.412 176.519 -0.082 0.000 1.093 828 W CA -1.207 56.111 57.345 -0.044 0.000 1.212 828 W CB 0.487 29.943 29.460 -0.007 0.000 1.422 828 W HN -0.289 nan 8.180 nan 0.000 0.515 829 C N 2.738 122.121 119.300 0.138 0.000 2.523 829 C HA 0.257 4.717 4.460 0.001 0.000 0.406 829 C C 1.799 176.817 174.990 0.047 0.000 1.449 829 C CA 0.897 59.933 59.018 0.029 0.000 1.588 829 C CB -0.843 27.020 27.740 0.205 0.000 2.514 829 C HN 0.881 nan 8.230 nan 0.000 0.606 830 A N 4.812 127.543 122.820 -0.148 0.000 2.070 830 A HA -0.025 4.295 4.320 0.001 0.000 0.220 830 A C 1.895 179.567 177.584 0.148 0.000 1.159 830 A CA 2.162 54.170 52.037 -0.049 0.000 0.656 830 A CB -0.307 18.566 19.000 -0.213 0.000 0.800 830 A HN 0.889 nan 8.150 nan 0.000 0.453 831 V N -0.870 119.173 119.914 0.215 0.000 2.326 831 V HA -0.181 3.939 4.120 0.001 0.000 0.238 831 V C 2.646 178.882 176.094 0.237 0.000 1.038 831 V CA 1.741 64.211 62.300 0.284 0.000 1.032 831 V CB -0.492 31.503 31.823 0.288 0.000 0.675 831 V HN 0.846 nan 8.190 nan 0.000 0.467 832 C N -0.837 118.594 119.300 0.218 0.000 2.696 832 C HA 0.214 4.675 4.460 0.001 0.000 0.264 832 C C 1.215 176.296 174.990 0.152 0.000 1.288 832 C CA -0.451 58.672 59.018 0.175 0.000 1.717 832 C CB -0.439 27.387 27.740 0.144 0.000 1.893 832 C HN 0.670 nan 8.230 nan 0.000 0.577 833 Q N 0.808 120.712 119.800 0.174 0.000 2.494 833 Q HA -0.191 4.149 4.340 0.001 0.000 0.266 833 Q C -0.983 175.129 176.000 0.186 0.000 1.053 833 Q CA 1.444 57.331 55.803 0.139 0.000 1.029 833 Q CB -2.347 26.400 28.738 0.016 0.000 1.423 833 Q HN 0.919 nan 8.270 nan 0.000 0.516 834 N N -1.207 117.691 118.700 0.329 0.000 2.381 834 N HA 0.721 5.461 4.740 0.001 0.000 0.294 834 N C 0.400 176.255 175.510 0.573 0.000 1.216 834 N CA -0.032 53.271 53.050 0.421 0.000 0.803 834 N CB 1.338 39.983 38.487 0.264 0.000 1.372 834 N HN 0.170 nan 8.380 nan 0.000 0.500 835 G N -1.507 107.618 108.800 0.541 0.000 2.510 835 G HA2 0.677 4.637 3.960 0.001 0.000 0.280 835 G HA3 0.677 4.637 3.960 0.001 0.000 0.280 835 G C 0.113 175.170 174.900 0.261 0.000 1.386 835 G CA 0.038 45.283 45.100 0.242 0.000 1.047 835 G HN 0.801 nan 8.290 nan 0.000 0.527 836 G N -1.082 107.772 108.800 0.090 0.000 2.255 836 G HA2 0.139 4.099 3.960 0.001 0.000 0.216 836 G HA3 0.139 4.099 3.960 0.001 0.000 0.216 836 G C -0.663 174.250 174.900 0.021 0.000 1.307 836 G CA -0.054 45.127 45.100 0.134 0.000 1.162 836 G HN 1.086 nan 8.290 nan 0.000 0.494 837 E N 0.885 121.143 120.200 0.096 0.000 2.052 837 E HA 0.587 4.937 4.350 0.001 0.000 0.283 837 E C -0.243 176.436 176.600 0.132 0.000 1.071 837 E CA -0.527 55.920 56.400 0.077 0.000 0.851 837 E CB 0.950 30.751 29.700 0.168 0.000 1.066 837 E HN 0.511 nan 8.360 nan 0.000 0.396 838 L N 3.673 124.884 121.223 -0.020 0.000 2.331 838 L HA 0.434 4.775 4.340 0.001 0.000 0.275 838 L C -0.099 176.815 176.870 0.073 0.000 1.022 838 L CA -1.177 53.626 54.840 -0.062 0.000 0.812 838 L CB 1.503 43.438 42.059 -0.205 0.000 1.257 838 L HN 0.540 nan 8.230 nan 0.000 0.435 839 L N 1.778 123.018 121.223 0.029 0.000 2.292 839 L HA 0.373 4.713 4.340 0.001 0.000 0.284 839 L C -0.825 176.068 176.870 0.039 0.000 1.065 839 L CA -0.321 54.472 54.840 -0.077 0.000 0.806 839 L CB 1.214 42.914 42.059 -0.598 0.000 1.175 839 L HN 0.713 nan 8.230 nan 0.000 0.431 840 C N 3.652 123.024 119.300 0.121 0.000 2.319 840 C HA 0.286 4.746 4.460 0.001 0.000 0.335 840 C C 0.510 175.790 174.990 0.484 0.000 1.274 840 C CA -1.226 57.938 59.018 0.244 0.000 1.806 840 C CB 0.610 28.426 27.740 0.127 0.000 2.329 840 C HN 0.880 nan 8.230 nan 0.000 0.524 841 C N 4.284 123.900 119.300 0.527 0.000 2.536 841 C HA 0.187 4.647 4.460 0.001 0.000 0.396 841 C C 1.749 176.864 174.990 0.209 0.000 1.279 841 C CA 0.006 59.262 59.018 0.395 0.000 2.148 841 C CB -0.099 27.807 27.740 0.277 0.000 2.584 841 C HN 0.946 nan 8.230 nan 0.000 0.579 842 E N 2.032 122.310 120.200 0.130 0.000 2.208 842 E HA -0.076 4.274 4.350 0.001 0.000 0.193 842 E C 1.562 178.196 176.600 0.057 0.000 0.988 842 E CA 1.256 57.708 56.400 0.087 0.000 0.828 842 E CB 0.089 29.827 29.700 0.062 0.000 0.763 842 E HN 0.728 nan 8.360 nan 0.000 0.478 843 K N -0.392 120.033 120.400 0.042 0.000 2.353 843 K HA 0.110 4.431 4.320 0.001 0.000 0.195 843 K C 0.945 177.581 176.600 0.060 0.000 1.031 843 K CA 0.172 56.482 56.287 0.039 0.000 1.079 843 K CB 0.712 33.223 32.500 0.018 0.000 0.857 843 K HN 0.131 nan 8.250 nan 0.000 0.535 844 C N -2.191 117.163 119.300 0.089 0.000 3.285 844 C HA 0.496 4.956 4.460 0.001 0.000 0.320 844 C C -2.424 172.628 174.990 0.103 0.000 1.411 844 C CA -1.824 57.252 59.018 0.097 0.000 1.429 844 C CB 1.662 29.479 27.740 0.127 0.000 1.812 844 C HN -0.099 nan 8.230 nan 0.000 0.454 845 P HA 0.075 nan 4.420 nan 0.000 0.241 845 P C -0.065 177.262 177.300 0.045 0.000 1.191 845 P CA 0.810 63.944 63.100 0.057 0.000 0.771 845 P CB 0.024 31.746 31.700 0.036 0.000 0.929 846 K N 0.526 120.968 120.400 0.069 0.000 2.355 846 K HA 0.288 4.609 4.320 0.001 0.000 0.270 846 K C 0.212 176.753 176.600 -0.098 0.000 1.003 846 K CA -0.105 56.152 56.287 -0.051 0.000 0.957 846 K CB 0.682 33.191 32.500 0.014 0.000 0.939 846 K HN -0.097 nan 8.250 nan 0.000 0.482 847 V N -0.669 119.011 119.914 -0.390 0.000 2.962 847 V HA 0.750 4.871 4.120 0.001 0.000 0.313 847 V C -1.058 174.689 176.094 -0.579 0.000 1.099 847 V CA -1.057 61.096 62.300 -0.246 0.000 0.971 847 V CB 1.178 32.917 31.823 -0.140 0.000 1.028 847 V HN 0.654 nan 8.190 nan 0.000 0.430 848 F N -0.272 119.676 119.950 -0.003 0.000 2.631 848 F HA 0.643 5.170 4.527 0.000 0.000 0.308 848 F C -0.031 175.674 175.800 -0.157 0.000 1.097 848 F CA -0.725 57.262 58.000 -0.021 0.000 0.952 848 F CB 1.762 40.808 39.000 0.077 0.000 1.307 848 F HN 0.660 nan 8.300 nan 0.000 0.450 849 H N 1.320 120.478 119.070 0.146 0.000 2.547 849 H HA 0.304 4.860 4.556 0.001 0.000 0.362 849 H C 1.042 176.309 175.328 -0.102 0.000 1.181 849 H CA -0.232 55.824 56.048 0.013 0.000 1.376 849 H CB 1.017 30.792 29.762 0.022 0.000 1.488 849 H HN 0.570 nan 8.280 nan 0.000 0.583 850 L N 0.574 121.700 121.223 -0.161 0.000 2.042 850 L HA -0.209 4.132 4.340 0.001 0.000 0.210 850 L C 2.017 178.786 176.870 -0.169 0.000 1.076 850 L CA 1.833 56.478 54.840 -0.326 0.000 0.749 850 L CB -0.486 41.278 42.059 -0.492 0.000 0.893 850 L HN 0.644 nan 8.230 nan 0.000 0.432 851 S N -2.694 112.950 115.700 -0.093 0.000 2.593 851 S HA -0.027 4.443 4.470 0.001 0.000 0.217 851 S C 1.750 176.295 174.600 -0.091 0.000 0.966 851 S CA 0.016 58.161 58.200 -0.092 0.000 0.914 851 S CB -0.382 62.768 63.200 -0.084 0.000 0.776 851 S HN 0.368 nan 8.310 nan 0.000 0.523 852 C N 0.843 120.135 119.300 -0.013 0.000 2.512 852 C HA 0.308 4.769 4.460 0.001 0.000 0.276 852 C C 1.389 176.335 174.990 -0.074 0.000 1.368 852 C CA -0.247 58.757 59.018 -0.023 0.000 1.755 852 C CB -1.342 26.506 27.740 0.180 0.000 2.008 852 C HN 0.764 nan 8.230 nan 0.000 0.511 853 H N 0.089 119.069 119.070 -0.149 0.000 2.757 853 H HA 0.351 4.907 4.556 0.000 0.000 0.370 853 H C -0.635 174.491 175.328 -0.337 0.000 1.172 853 H CA 0.881 56.717 56.048 -0.353 0.000 1.426 853 H CB 0.556 30.050 29.762 -0.448 0.000 1.438 853 H HN 0.017 nan 8.280 nan 0.000 0.612 854 V N 6.955 126.250 119.914 -1.032 0.000 2.443 854 V HA 0.296 4.416 4.120 0.001 0.000 0.293 854 V C -2.184 173.504 176.094 -0.677 0.000 1.021 854 V CA -1.538 60.397 62.300 -0.608 0.000 0.848 854 V CB 1.472 33.072 31.823 -0.372 0.000 0.998 854 V HN 0.828 nan 8.190 nan 0.000 0.424 855 P HA 0.205 nan 4.420 nan 0.000 0.276 855 P C -0.107 177.132 177.300 -0.102 0.000 1.252 855 P CA -0.192 62.833 63.100 -0.126 0.000 0.802 855 P CB 0.760 32.463 31.700 0.006 0.000 1.035 856 T N 1.895 116.390 114.554 -0.098 0.000 2.853 856 T HA 0.188 4.539 4.350 0.001 0.000 0.298 856 T C 0.429 175.065 174.700 -0.107 0.000 0.978 856 T CA 0.311 62.349 62.100 -0.104 0.000 1.152 856 T CB -0.387 68.422 68.868 -0.098 0.000 0.914 856 T HN 0.152 nan 8.240 nan 0.000 0.539 857 L N 3.359 124.477 121.223 -0.175 0.000 2.357 857 L HA 0.309 4.650 4.340 0.001 0.000 0.273 857 L C 1.766 178.519 176.870 -0.194 0.000 1.080 857 L CA 0.318 55.036 54.840 -0.203 0.000 0.803 857 L CB 1.170 43.017 42.059 -0.353 0.000 1.174 857 L HN 0.684 nan 8.230 nan 0.000 0.443 858 T N 0.620 115.092 114.554 -0.137 0.000 2.894 858 T HA 0.098 4.448 4.350 0.001 0.000 0.258 858 T C 0.345 174.960 174.700 -0.142 0.000 1.043 858 T CA 0.971 63.002 62.100 -0.114 0.000 1.141 858 T CB -0.122 68.710 68.868 -0.060 0.000 0.873 858 T HN 0.585 nan 8.240 nan 0.000 0.449 859 N N -0.936 117.673 118.700 -0.151 0.000 2.405 859 N HA 0.505 5.245 4.740 0.001 0.000 0.285 859 N C -1.527 173.859 175.510 -0.207 0.000 1.262 859 N CA -0.790 52.182 53.050 -0.130 0.000 0.773 859 N CB 1.319 39.792 38.487 -0.023 0.000 1.490 859 N HN -0.008 nan 8.380 nan 0.000 0.486 860 F N 1.184 121.055 119.950 -0.132 0.000 2.529 860 F HA 0.236 4.763 4.527 -0.000 0.000 0.365 860 F C -1.507 174.206 175.800 -0.145 0.000 1.102 860 F CA -0.928 56.962 58.000 -0.183 0.000 1.271 860 F CB 0.059 38.970 39.000 -0.149 0.000 1.120 860 F HN 0.254 nan 8.300 nan 0.000 0.579 861 P HA 0.021 nan 4.420 nan 0.000 0.268 861 P C 0.373 177.714 177.300 0.068 0.000 1.205 861 P CA 0.088 63.205 63.100 0.028 0.000 0.771 861 P CB 0.810 32.527 31.700 0.030 0.000 0.858 862 S N 1.067 116.807 115.700 0.067 0.000 2.387 862 S HA 0.051 4.522 4.470 0.001 0.000 0.226 862 S C 1.136 175.769 174.600 0.056 0.000 1.026 862 S CA 0.966 59.198 58.200 0.053 0.000 0.972 862 S CB -0.658 62.569 63.200 0.045 0.000 0.814 862 S HN 0.559 nan 8.310 nan 0.000 0.477 863 G N 0.428 109.276 108.800 0.080 0.000 3.302 863 G HA2 0.514 4.474 3.960 0.001 0.000 0.170 863 G HA3 0.514 4.474 3.960 0.001 0.000 0.170 863 G C -1.249 173.725 174.900 0.124 0.000 1.119 863 G CA -0.846 44.303 45.100 0.082 0.000 0.826 863 G HN 0.361 nan 8.290 nan 0.000 0.646 864 E N -0.485 119.787 120.200 0.120 0.000 2.392 864 E HA 0.285 4.635 4.350 0.001 0.000 0.264 864 E C -1.391 175.355 176.600 0.243 0.000 1.024 864 E CA 0.204 56.694 56.400 0.150 0.000 0.903 864 E CB 1.285 31.040 29.700 0.092 0.000 0.963 864 E HN 0.383 nan 8.360 nan 0.000 0.432 865 W N 4.055 125.383 121.300 0.046 0.000 3.022 865 W HA 0.514 5.175 4.660 0.002 0.000 0.335 865 W C -1.809 174.750 176.519 0.066 0.000 1.133 865 W CA -0.465 56.916 57.345 0.060 0.000 1.219 865 W CB 0.956 30.437 29.460 0.036 0.000 1.409 865 W HN 0.340 nan 8.180 nan 0.000 0.507 866 I N 6.718 126.835 120.570 -0.755 0.000 2.466 866 I HA 0.243 4.413 4.170 0.001 0.000 0.289 866 I C 0.519 175.875 176.117 -1.269 0.000 1.026 866 I CA -0.964 59.905 61.300 -0.718 0.000 1.078 866 I CB 1.139 38.942 38.000 -0.328 0.000 1.249 866 I HN 0.627 nan 8.210 nan 0.000 0.429 867 C N 2.721 121.345 119.300 -1.125 0.000 2.639 867 C HA 0.201 4.662 4.460 0.001 0.000 0.360 867 C C 1.939 176.773 174.990 -0.260 0.000 1.351 867 C CA -0.063 58.432 59.018 -0.872 0.000 2.408 867 C CB 0.593 28.175 27.740 -0.263 0.000 2.517 867 C HN 0.913 nan 8.230 nan 0.000 0.696 868 T N 1.150 115.658 114.554 -0.077 0.000 2.849 868 T HA -0.081 4.269 4.350 0.001 0.000 0.270 868 T C 1.147 175.737 174.700 -0.183 0.000 1.066 868 T CA 2.084 64.093 62.100 -0.152 0.000 1.130 868 T CB -0.407 68.214 68.868 -0.412 0.000 0.864 868 T HN 0.704 nan 8.240 nan 0.000 0.481 869 F N 0.557 120.452 119.950 -0.091 0.000 2.206 869 F HA 0.012 4.539 4.527 0.000 0.000 0.298 869 F C 2.604 178.386 175.800 -0.031 0.000 1.090 869 F CA -0.026 57.913 58.000 -0.101 0.000 1.323 869 F CB -0.871 38.068 39.000 -0.102 0.000 1.028 869 F HN 0.239 nan 8.300 nan 0.000 0.492 870 C N -1.254 118.128 119.300 0.138 0.000 2.551 870 C HA 0.144 4.604 4.460 0.001 0.000 0.277 870 C C 1.453 176.437 174.990 -0.010 0.000 1.349 870 C CA -0.578 58.474 59.018 0.058 0.000 1.750 870 C CB -0.876 26.881 27.740 0.029 0.000 2.058 870 C HN 0.119 nan 8.230 nan 0.000 0.518 871 R N 2.332 122.797 120.500 -0.058 0.000 2.522 871 R HA 0.067 4.407 4.340 0.001 0.000 0.284 871 R C -0.422 175.842 176.300 -0.060 0.000 1.032 871 R CA 0.236 56.279 56.100 -0.094 0.000 1.049 871 R CB 0.097 30.307 30.300 -0.150 0.000 0.956 871 R HN 0.387 nan 8.270 nan 0.000 0.422 872 D N 2.972 123.335 120.400 -0.063 0.000 2.493 872 D HA -0.081 4.559 4.640 0.001 0.000 0.240 872 D C 1.069 177.339 176.300 -0.051 0.000 1.142 872 D CA 0.232 54.205 54.000 -0.045 0.000 0.872 872 D CB 0.771 41.544 40.800 -0.045 0.000 1.173 872 D HN 0.474 nan 8.370 nan 0.000 0.467 873 L N 2.371 123.574 121.223 -0.033 0.000 2.156 873 L HA -0.086 4.254 4.340 0.001 0.000 0.208 873 L C 2.224 179.074 176.870 -0.033 0.000 1.095 873 L CA 0.531 55.352 54.840 -0.033 0.000 0.770 873 L CB -0.238 41.805 42.059 -0.028 0.000 0.914 873 L HN 0.401 nan 8.230 nan 0.000 0.439 874 S N -0.794 114.888 115.700 -0.030 0.000 2.336 874 S HA 0.030 4.500 4.470 0.001 0.000 0.216 874 S C 0.750 175.332 174.600 -0.030 0.000 1.032 874 S CA 0.971 59.156 58.200 -0.024 0.000 0.973 874 S CB 0.134 63.322 63.200 -0.020 0.000 0.888 874 S HN 0.150 nan 8.310 nan 0.000 0.455 875 K N 2.222 122.600 120.400 -0.038 0.000 2.562 875 K HA 0.328 4.648 4.320 0.001 0.000 0.206 875 K C -3.032 173.529 176.600 -0.064 0.000 1.033 875 K CA -2.294 53.967 56.287 -0.044 0.000 1.029 875 K CB 1.016 33.496 32.500 -0.034 0.000 1.393 875 K HN 0.236 nan 8.250 nan 0.000 0.539 876 P HA 0.005 nan 4.420 nan 0.000 0.262 876 P C 0.112 177.338 177.300 -0.124 0.000 1.182 876 P CA 0.232 63.251 63.100 -0.134 0.000 0.761 876 P CB 0.893 32.475 31.700 -0.197 0.000 0.795 877 E N 1.363 121.491 120.200 -0.120 0.000 2.204 877 E HA -0.051 4.299 4.350 0.001 0.000 0.194 877 E C 0.879 177.422 176.600 -0.095 0.000 0.989 877 E CA 0.881 57.226 56.400 -0.091 0.000 0.824 877 E CB -0.167 29.488 29.700 -0.075 0.000 0.756 877 E HN 0.472 nan 8.360 nan 0.000 0.477 878 V N -2.206 117.618 119.914 -0.151 0.000 3.040 878 V HA 0.482 4.602 4.120 0.001 0.000 0.312 878 V C -0.741 175.215 176.094 -0.231 0.000 1.115 878 V CA -1.210 61.014 62.300 -0.126 0.000 0.998 878 V CB 2.243 34.029 31.823 -0.063 0.000 1.042 878 V HN -0.049 nan 8.190 nan 0.000 0.433 879 E N 1.275 121.395 120.200 -0.133 0.000 2.171 879 E HA 0.483 4.834 4.350 0.001 0.000 0.271 879 E C -1.657 174.937 176.600 -0.010 0.000 0.916 879 E CA -0.768 55.537 56.400 -0.158 0.000 0.774 879 E CB 1.417 31.080 29.700 -0.062 0.000 1.128 879 E HN 0.727 nan 8.360 nan 0.000 0.403 880 Y N 2.680 123.014 120.300 0.056 0.000 2.309 880 Y HA 0.004 4.555 4.550 0.001 0.000 0.327 880 Y C 1.385 177.312 175.900 0.044 0.000 1.172 880 Y CA -0.915 57.237 58.100 0.087 0.000 1.280 880 Y CB 0.632 39.155 38.460 0.106 0.000 1.234 880 Y HN 0.654 nan 8.280 nan 0.000 0.512 881 D N -0.137 120.385 120.400 0.202 0.000 2.182 881 D HA -0.209 4.431 4.640 0.001 0.000 0.201 881 D C 1.677 178.020 176.300 0.072 0.000 0.986 881 D CA 1.611 55.669 54.000 0.096 0.000 0.847 881 D CB -1.099 39.729 40.800 0.047 0.000 0.942 881 D HN 0.563 nan 8.370 nan 0.000 0.467 882 C N -1.012 118.339 119.300 0.086 0.000 2.472 882 C HA 0.108 4.568 4.460 0.001 0.000 0.278 882 C C 1.477 176.501 174.990 0.056 0.000 1.447 882 C CA 0.054 59.103 59.018 0.052 0.000 1.773 882 C CB -0.533 27.231 27.740 0.040 0.000 1.793 882 C HN 0.088 nan 8.230 nan 0.000 0.544 883 D N 1.176 121.627 120.400 0.085 0.000 2.407 883 D HA 0.301 4.941 4.640 0.001 0.000 0.208 883 D C 1.551 177.866 176.300 0.024 0.000 1.083 883 D CA 0.720 54.751 54.000 0.051 0.000 0.844 883 D CB 0.190 41.026 40.800 0.060 0.000 0.967 883 D HN 0.635 nan 8.370 nan 0.000 0.506 891 K N 2.640 123.048 120.400 0.014 0.000 2.136 891 K HA 0.191 4.512 4.320 0.001 0.000 0.237 891 K C -0.127 176.486 176.600 0.023 0.000 1.048 891 K CA -0.558 55.740 56.287 0.019 0.000 0.880 891 K CB 0.814 33.326 32.500 0.020 0.000 1.105 891 K HN 0.593 nan 8.250 nan 0.000 0.507 892 K N 0.977 121.393 120.400 0.028 0.000 2.485 892 K HA -0.033 4.287 4.320 0.001 0.000 0.277 892 K C -0.365 176.257 176.600 0.038 0.000 0.990 892 K CA 0.061 56.367 56.287 0.031 0.000 0.994 892 K CB 0.488 33.008 32.500 0.034 0.000 0.906 892 K HN 0.330 nan 8.250 nan 0.000 0.488 893 K N 3.319 123.740 120.400 0.034 0.000 2.316 893 K HA 0.069 4.389 4.320 0.001 0.000 0.289 893 K C -0.561 176.069 176.600 0.049 0.000 1.070 893 K CA -0.059 56.251 56.287 0.039 0.000 0.928 893 K CB 0.974 33.493 32.500 0.031 0.000 1.039 893 K HN 0.590 nan 8.250 nan 0.000 0.480 894 T N 3.741 118.336 114.554 0.069 0.000 2.829 894 T HA 0.019 4.370 4.350 0.001 0.000 0.293 894 T C 0.433 175.170 174.700 0.063 0.000 0.970 894 T CA 0.127 62.280 62.100 0.089 0.000 1.168 894 T CB 0.261 69.222 68.868 0.156 0.000 0.911 894 T HN 0.323 nan 8.240 nan 0.000 0.535 895 E N 1.517 121.742 120.200 0.041 0.000 2.319 895 E HA 0.439 4.790 4.350 0.001 0.000 0.268 895 E C 1.121 177.734 176.600 0.021 0.000 1.050 895 E CA -0.526 55.890 56.400 0.026 0.000 0.878 895 E CB 0.709 30.417 29.700 0.014 0.000 1.066 895 E HN 0.850 nan 8.360 nan 0.000 0.406 896 G N 1.813 110.624 108.800 0.020 0.000 2.390 896 G HA2 -0.227 3.733 3.960 0.001 0.000 0.299 896 G HA3 -0.227 3.733 3.960 0.001 0.000 0.299 896 G C -0.580 174.334 174.900 0.023 0.000 1.002 896 G CA 0.561 45.671 45.100 0.016 0.000 0.979 896 G HN 0.224 nan 8.290 nan 0.000 0.513 897 L N -0.356 120.892 121.223 0.042 0.000 2.505 897 L HA 0.680 5.020 4.340 0.001 0.000 0.266 897 L C -0.498 176.413 176.870 0.068 0.000 0.954 897 L CA -1.003 53.874 54.840 0.061 0.000 0.852 897 L CB 2.402 44.517 42.059 0.093 0.000 1.282 897 L HN 0.091 nan 8.230 nan 0.000 0.403 898 V N 5.152 125.106 119.914 0.067 0.000 2.370 898 V HA 0.554 4.675 4.120 0.001 0.000 0.279 898 V C -0.031 176.116 176.094 0.089 0.000 1.029 898 V CA -0.581 61.761 62.300 0.069 0.000 0.870 898 V CB 1.286 33.144 31.823 0.058 0.000 0.984 898 V HN 0.731 nan 8.190 nan 0.000 0.451 899 K N 4.167 124.623 120.400 0.093 0.000 2.281 899 K HA 0.679 5.000 4.320 0.001 0.000 0.242 899 K C -0.824 175.848 176.600 0.121 0.000 0.971 899 K CA -0.954 55.400 56.287 0.110 0.000 0.834 899 K CB 2.248 34.804 32.500 0.093 0.000 1.181 899 K HN 0.413 nan 8.250 nan 0.000 0.435 900 L N 1.799 123.118 121.223 0.160 0.000 2.483 900 L HA 0.027 4.368 4.340 0.001 0.000 0.276 900 L C 1.041 177.992 176.870 0.136 0.000 1.213 900 L CA -0.026 54.922 54.840 0.180 0.000 0.843 900 L CB 0.080 42.292 42.059 0.256 0.000 1.107 900 L HN 0.799 nan 8.230 nan 0.000 0.487 901 T N -0.627 114.005 114.554 0.130 0.000 2.856 901 T HA 0.122 4.472 4.350 0.001 0.000 0.306 901 T C -1.816 172.942 174.700 0.097 0.000 1.062 901 T CA -1.416 60.742 62.100 0.098 0.000 1.083 901 T CB 0.925 69.848 68.868 0.092 0.000 0.984 901 T HN 0.385 nan 8.240 nan 0.000 0.542 902 P HA -0.009 nan 4.420 nan 0.000 0.216 902 P C 1.619 178.949 177.300 0.050 0.000 1.150 902 P CA 0.843 63.972 63.100 0.048 0.000 0.837 902 P CB -0.073 31.640 31.700 0.022 0.000 0.786 903 I N -0.313 120.289 120.570 0.054 0.000 2.179 903 I HA -0.246 3.924 4.170 0.001 0.000 0.242 903 I C 1.789 177.959 176.117 0.088 0.000 1.088 903 I CA 1.583 62.912 61.300 0.048 0.000 1.357 903 I CB -0.564 37.461 38.000 0.041 0.000 1.051 903 I HN -0.031 nan 8.210 nan 0.000 0.409 904 D N 0.526 121.022 120.400 0.160 0.000 2.178 904 D HA -0.193 4.447 4.640 0.001 0.000 0.202 904 D C 2.044 178.484 176.300 0.234 0.000 0.974 904 D CA 0.998 55.173 54.000 0.290 0.000 0.841 904 D CB -0.106 40.922 40.800 0.381 0.000 0.953 904 D HN 0.338 nan 8.370 nan 0.000 0.478 905 K N 1.221 121.713 120.400 0.152 0.000 2.057 905 K HA -0.097 4.224 4.320 0.001 0.000 0.207 905 K C 2.113 178.724 176.600 0.019 0.000 1.049 905 K CA 0.842 57.178 56.287 0.082 0.000 0.931 905 K CB 0.186 32.736 32.500 0.083 0.000 0.714 905 K HN -0.053 nan 8.250 nan 0.000 0.440 906 R N 0.463 120.980 120.500 0.030 0.000 2.115 906 R HA -0.071 4.269 4.340 0.001 0.000 0.230 906 R C 2.273 178.573 176.300 -0.001 0.000 1.111 906 R CA 1.397 57.501 56.100 0.007 0.000 0.976 906 R CB -0.052 30.246 30.300 -0.004 0.000 0.870 906 R HN 0.194 nan 8.270 nan 0.000 0.445 907 K N -0.008 120.402 120.400 0.018 0.000 2.057 907 K HA -0.137 4.184 4.320 0.001 0.000 0.206 907 K C 2.259 178.852 176.600 -0.010 0.000 1.050 907 K CA 1.234 57.532 56.287 0.019 0.000 0.935 907 K CB -0.311 32.209 32.500 0.032 0.000 0.715 907 K HN 0.177 nan 8.250 nan 0.000 0.439 908 C N 1.894 121.089 119.300 -0.176 0.000 2.425 908 C HA -0.078 4.382 4.460 0.001 0.000 0.277 908 C C 2.202 177.134 174.990 -0.098 0.000 1.280 908 C CA 0.977 59.745 59.018 -0.418 0.000 1.744 908 C CB -0.655 26.470 27.740 -1.026 0.000 1.989 908 C HN 0.429 nan 8.230 nan 0.000 0.491 909 E N -0.184 119.975 120.200 -0.068 0.000 2.106 909 E HA -0.221 4.129 4.350 0.001 0.000 0.192 909 E C 2.406 178.974 176.600 -0.053 0.000 0.984 909 E CA 0.998 57.368 56.400 -0.050 0.000 0.806 909 E CB -0.238 29.426 29.700 -0.060 0.000 0.750 909 E HN 0.604 nan 8.360 nan 0.000 0.458 910 R N 0.753 121.248 120.500 -0.008 0.000 2.075 910 R HA -0.087 4.253 4.340 0.001 0.000 0.232 910 R C 2.374 178.844 176.300 0.283 0.000 1.126 910 R CA 0.802 56.935 56.100 0.055 0.000 0.963 910 R CB -0.125 30.276 30.300 0.168 0.000 0.858 910 R HN 0.130 nan 8.270 nan 0.000 0.435 911 L N 0.588 121.963 121.223 0.252 0.000 2.012 911 L HA -0.245 4.096 4.340 0.001 0.000 0.210 911 L C 2.434 179.526 176.870 0.371 0.000 1.073 911 L CA 1.353 56.355 54.840 0.270 0.000 0.748 911 L CB -0.434 41.654 42.059 0.048 0.000 0.891 911 L HN 0.287 nan 8.230 nan 0.000 0.431 912 L N -0.806 120.648 121.223 0.384 0.000 2.017 912 L HA -0.271 4.069 4.340 0.001 0.000 0.208 912 L C 2.547 179.694 176.870 0.462 0.000 1.073 912 L CA 1.214 56.332 54.840 0.463 0.000 0.745 912 L CB -0.393 41.886 42.059 0.367 0.000 0.894 912 L HN 0.288 nan 8.230 nan 0.000 0.432 913 L N -1.269 120.097 121.223 0.238 0.000 2.046 913 L HA -0.263 4.077 4.340 0.001 0.000 0.208 913 L C 2.568 179.711 176.870 0.455 0.000 1.077 913 L CA 1.579 56.490 54.840 0.118 0.000 0.747 913 L CB -0.272 41.449 42.059 -0.564 0.000 0.896 913 L HN 0.153 nan 8.230 nan 0.000 0.432 914 F N -0.180 120.119 119.950 0.583 0.000 2.095 914 F HA -0.310 4.218 4.527 0.001 0.000 0.298 914 F C 2.383 178.562 175.800 0.633 0.000 1.104 914 F CA 1.265 59.660 58.000 0.659 0.000 1.232 914 F CB -0.164 39.086 39.000 0.417 0.000 0.987 914 F HN 0.016 nan 8.300 nan 0.000 0.475 915 L N -1.754 119.892 121.223 0.704 0.000 2.056 915 L HA -0.250 4.091 4.340 0.001 0.000 0.207 915 L C 2.270 179.417 176.870 0.461 0.000 1.078 915 L CA 1.410 56.587 54.840 0.560 0.000 0.749 915 L CB -1.004 41.302 42.059 0.411 0.000 0.901 915 L HN 0.158 nan 8.230 nan 0.000 0.433 916 Y N -0.475 120.061 120.300 0.394 0.000 2.207 916 Y HA -0.297 4.253 4.550 0.000 0.000 0.287 916 Y C 2.740 178.839 175.900 0.331 0.000 1.156 916 Y CA 1.439 59.727 58.100 0.313 0.000 1.182 916 Y CB -0.362 38.241 38.460 0.237 0.000 0.979 916 Y HN 0.244 nan 8.280 nan 0.000 0.521 917 C N -1.390 118.247 119.300 0.561 0.000 2.500 917 C HA -0.057 4.403 4.460 0.001 0.000 0.273 917 C C 1.051 176.241 174.990 0.334 0.000 1.428 917 C CA -0.096 59.188 59.018 0.444 0.000 1.766 917 C CB -2.021 26.019 27.740 0.500 0.000 1.817 917 C HN 0.342 nan 8.230 nan 0.000 0.543 918 H N 1.573 120.817 119.070 0.290 0.000 2.848 918 H HA 0.047 4.604 4.556 0.000 0.000 0.341 918 H C 1.616 177.010 175.328 0.111 0.000 1.060 918 H CA 0.632 56.755 56.048 0.125 0.000 1.444 918 H CB 0.679 30.494 29.762 0.087 0.000 1.446 918 H HN 0.498 nan 8.280 nan 0.000 0.583 919 E N 4.015 124.085 120.200 -0.217 0.000 2.338 919 E HA -0.138 4.212 4.350 0.001 0.000 0.197 919 E C 0.460 177.154 176.600 0.156 0.000 1.007 919 E CA 0.765 57.150 56.400 -0.025 0.000 0.849 919 E CB 0.096 29.722 29.700 -0.123 0.000 0.774 919 E HN 0.579 nan 8.360 nan 0.000 0.506 920 M N 1.487 121.348 119.600 0.435 0.000 2.475 920 M HA 0.116 4.596 4.480 0.001 0.000 0.261 920 M C 1.555 178.109 176.300 0.423 0.000 1.177 920 M CA 0.349 55.886 55.300 0.395 0.000 0.979 920 M CB 0.390 33.230 32.600 0.400 0.000 1.482 920 M HN 0.187 nan 8.290 nan 0.000 0.484 921 S N -0.225 115.706 115.700 0.386 0.000 2.501 921 S HA -0.017 4.453 4.470 0.001 0.000 0.220 921 S C 1.722 176.467 174.600 0.241 0.000 0.997 921 S CA -0.032 58.400 58.200 0.387 0.000 0.919 921 S CB -0.286 63.101 63.200 0.311 0.000 0.778 921 S HN 0.383 nan 8.310 nan 0.000 0.523 922 L N 2.696 124.002 121.223 0.138 0.000 2.034 922 L HA -0.073 4.267 4.340 0.001 0.000 0.217 922 L C 2.605 179.415 176.870 -0.100 0.000 1.077 922 L CA 2.086 56.950 54.840 0.040 0.000 0.769 922 L CB -1.281 40.794 42.059 0.026 0.000 0.890 922 L HN 0.427 nan 8.230 nan 0.000 0.435 923 A N -2.018 120.622 122.820 -0.299 0.000 2.172 923 A HA -0.104 4.216 4.320 0.001 0.000 0.216 923 A C 1.552 178.674 177.584 -0.769 0.000 1.154 923 A CA 1.477 53.152 52.037 -0.602 0.000 0.701 923 A CB -0.823 17.672 19.000 -0.842 0.000 0.789 923 A HN 0.528 nan 8.150 nan 0.000 0.465 924 F N -1.064 118.870 119.950 -0.026 0.000 2.682 924 F HA 0.198 4.726 4.527 0.001 0.000 0.308 924 F C 2.086 177.817 175.800 -0.116 0.000 1.093 924 F CA -0.181 57.776 58.000 -0.072 0.000 1.244 924 F CB -0.073 38.894 39.000 -0.056 0.000 1.052 924 F HN 0.178 nan 8.300 nan 0.000 0.573 925 Q N 0.169 119.973 119.800 0.006 0.000 2.049 925 Q HA -0.030 4.310 4.340 0.001 0.000 0.198 925 Q C 0.038 176.057 176.000 0.031 0.000 0.971 925 Q CA 0.990 56.783 55.803 -0.018 0.000 0.833 925 Q CB 0.147 28.952 28.738 0.110 0.000 0.896 925 Q HN 0.246 nan 8.270 nan 0.000 0.434 926 D N 0.081 120.488 120.400 0.011 0.000 2.340 926 D HA 0.322 4.962 4.640 0.001 0.000 0.243 926 D C -2.484 173.799 176.300 -0.028 0.000 0.988 926 D CA -1.802 52.203 54.000 0.008 0.000 0.959 926 D CB 1.075 41.880 40.800 0.008 0.000 1.226 926 D HN -0.187 nan 8.370 nan 0.000 0.509 927 P HA -0.031 nan 4.420 nan 0.000 0.266 927 P C -0.237 177.029 177.300 -0.058 0.000 1.193 927 P CA -0.102 62.999 63.100 0.001 0.000 0.770 927 P CB 0.518 32.242 31.700 0.041 0.000 0.836 928 V N 5.903 125.726 119.914 -0.151 0.000 2.585 928 V HA 0.047 4.167 4.120 0.001 0.000 0.296 928 V C -1.753 174.264 176.094 -0.128 0.000 1.035 928 V CA -0.963 61.114 62.300 -0.371 0.000 1.084 928 V CB -0.226 30.932 31.823 -1.109 0.000 0.953 928 V HN 0.602 nan 8.190 nan 0.000 0.483 929 P HA 0.095 nan 4.420 nan 0.000 0.266 929 P C 0.883 178.235 177.300 0.087 0.000 1.195 929 P CA -0.006 63.084 63.100 -0.018 0.000 0.768 929 P CB 0.444 32.113 31.700 -0.051 0.000 0.838 930 L N 1.484 122.773 121.223 0.110 0.000 2.275 930 L HA -0.133 4.207 4.340 0.001 0.000 0.215 930 L C 2.018 178.962 176.870 0.122 0.000 1.119 930 L CA 1.665 56.596 54.840 0.152 0.000 0.790 930 L CB -1.136 40.933 42.059 0.016 0.000 0.919 930 L HN 0.495 nan 8.230 nan 0.000 0.443 931 T N -3.627 110.965 114.554 0.063 0.000 3.113 931 T HA 0.032 4.382 4.350 0.001 0.000 0.263 931 T C 0.790 175.526 174.700 0.059 0.000 1.143 931 T CA -0.105 62.025 62.100 0.050 0.000 1.090 931 T CB -0.506 68.376 68.868 0.024 0.000 0.922 931 T HN -0.001 nan 8.240 nan 0.000 0.521 932 V N 4.078 124.022 119.914 0.050 0.000 2.415 932 V HA 0.207 4.327 4.120 0.001 0.000 0.267 932 V C -2.110 174.077 176.094 0.154 0.000 1.042 932 V CA -1.926 60.411 62.300 0.061 0.000 1.000 932 V CB 0.248 32.019 31.823 -0.087 0.000 1.015 932 V HN 0.264 nan 8.190 nan 0.000 0.478 933 P HA 0.009 nan 4.420 nan 0.000 0.257 933 P C 0.275 177.737 177.300 0.269 0.000 1.162 933 P CA 0.621 63.833 63.100 0.187 0.000 0.762 933 P CB 0.086 31.875 31.700 0.148 0.000 0.753 934 D N 0.382 120.908 120.400 0.210 0.000 3.070 934 D HA -0.284 4.356 4.640 0.001 0.000 0.220 934 D C 0.772 177.207 176.300 0.225 0.000 1.176 934 D CA 0.966 55.090 54.000 0.207 0.000 0.924 934 D CB -1.738 39.172 40.800 0.182 0.000 1.124 934 D HN 0.491 nan 8.370 nan 0.000 0.411 935 Y N 0.134 120.443 120.300 0.015 0.000 2.097 935 Y HA -0.274 4.276 4.550 0.001 0.000 0.282 935 Y C 2.035 177.707 175.900 -0.380 0.000 1.152 935 Y CA 2.020 59.852 58.100 -0.446 0.000 1.136 935 Y CB -0.473 37.477 38.460 -0.850 0.000 0.975 935 Y HN 0.147 nan 8.280 nan 0.000 0.498 936 Y N 0.379 120.688 120.300 0.016 0.000 2.578 936 Y HA -0.027 4.524 4.550 0.000 0.000 0.297 936 Y C 1.889 177.764 175.900 -0.042 0.000 1.176 936 Y CA 0.772 58.857 58.100 -0.024 0.000 1.315 936 Y CB -0.181 38.312 38.460 0.055 0.000 1.031 936 Y HN 0.143 nan 8.280 nan 0.000 0.524 937 K N -0.721 119.717 120.400 0.062 0.000 2.284 937 K HA 0.131 4.451 4.320 0.001 0.000 0.198 937 K C 1.470 178.071 176.600 0.002 0.000 1.048 937 K CA 0.771 57.088 56.287 0.051 0.000 0.987 937 K CB 0.301 32.841 32.500 0.067 0.000 0.800 937 K HN 0.332 nan 8.250 nan 0.000 0.486 938 I N 0.863 121.404 120.570 -0.048 0.000 2.556 938 I HA -0.022 4.148 4.170 0.001 0.000 0.251 938 I C 0.555 176.589 176.117 -0.139 0.000 1.105 938 I CA 0.265 61.532 61.300 -0.055 0.000 1.436 938 I CB 0.360 38.380 38.000 0.034 0.000 1.139 938 I HN -0.036 nan 8.210 nan 0.000 0.438 939 I N 2.822 123.189 120.570 -0.339 0.000 2.281 939 I HA 0.079 4.250 4.170 0.001 0.000 0.293 939 I C 0.972 176.989 176.117 -0.167 0.000 1.085 939 I CA 0.168 61.251 61.300 -0.361 0.000 1.257 939 I CB 0.881 38.390 38.000 -0.819 0.000 1.430 939 I HN 0.154 nan 8.210 nan 0.000 0.489 940 K N 4.197 124.557 120.400 -0.067 0.000 2.243 940 K HA 0.049 4.370 4.320 0.001 0.000 0.201 940 K C 0.270 176.886 176.600 0.026 0.000 1.051 940 K CA 0.748 57.035 56.287 0.000 0.000 0.970 940 K CB 0.054 32.554 32.500 0.001 0.000 0.755 940 K HN 0.529 nan 8.250 nan 0.000 0.465 941 N N 1.680 120.385 118.700 0.009 0.000 2.918 941 N HA 0.195 4.935 4.740 0.001 0.000 0.270 941 N C -2.786 172.746 175.510 0.036 0.000 1.536 941 N CA -1.353 51.714 53.050 0.027 0.000 0.877 941 N CB 1.328 39.824 38.487 0.015 0.000 1.190 941 N HN -0.088 nan 8.380 nan 0.000 0.492 942 P HA 0.114 nan 4.420 nan 0.000 0.269 942 P C -0.643 176.702 177.300 0.076 0.000 1.215 942 P CA -0.098 63.079 63.100 0.129 0.000 0.780 942 P CB 0.654 32.538 31.700 0.308 0.000 0.898 943 M N 2.111 121.739 119.600 0.047 0.000 2.490 943 M HA 0.378 4.859 4.480 0.001 0.000 0.286 943 M C -2.231 174.045 176.300 -0.040 0.000 1.185 943 M CA -0.332 54.958 55.300 -0.016 0.000 0.912 943 M CB 1.861 34.421 32.600 -0.066 0.000 1.744 943 M HN 0.474 nan 8.290 nan 0.000 0.494 944 D N 2.981 123.340 120.400 -0.068 0.000 2.643 944 D HA 0.324 4.964 4.640 0.001 0.000 0.283 944 D C -0.056 176.170 176.300 -0.123 0.000 1.242 944 D CA -0.586 53.373 54.000 -0.069 0.000 0.863 944 D CB 0.800 41.587 40.800 -0.022 0.000 1.382 944 D HN 0.678 nan 8.370 nan 0.000 0.444 945 L N 0.460 121.600 121.223 -0.139 0.000 2.083 945 L HA -0.173 4.167 4.340 0.001 0.000 0.209 945 L C 2.695 179.566 176.870 0.001 0.000 1.083 945 L CA 1.888 56.613 54.840 -0.192 0.000 0.752 945 L CB -0.611 41.145 42.059 -0.506 0.000 0.899 945 L HN 0.535 nan 8.230 nan 0.000 0.433 946 S N -1.435 114.316 115.700 0.085 0.000 2.399 946 S HA -0.170 4.300 4.470 0.001 0.000 0.231 946 S C 1.925 176.564 174.600 0.065 0.000 1.022 946 S CA 1.612 59.905 58.200 0.154 0.000 0.983 946 S CB -0.655 62.622 63.200 0.129 0.000 0.803 946 S HN 0.346 nan 8.310 nan 0.000 0.480 947 T N 2.650 117.214 114.554 0.016 0.000 2.777 947 T HA 0.176 4.527 4.350 0.001 0.000 0.266 947 T C 1.722 176.422 174.700 -0.001 0.000 1.040 947 T CA 1.392 63.491 62.100 -0.002 0.000 1.141 947 T CB -0.420 68.440 68.868 -0.014 0.000 0.868 947 T HN 0.413 nan 8.240 nan 0.000 0.444 948 I N 0.867 121.418 120.570 -0.032 0.000 2.252 948 I HA -0.156 4.015 4.170 0.001 0.000 0.245 948 I C 2.626 178.785 176.117 0.070 0.000 1.102 948 I CA 1.216 62.513 61.300 -0.004 0.000 1.385 948 I CB -0.337 37.480 38.000 -0.305 0.000 1.064 948 I HN 0.192 nan 8.210 nan 0.000 0.414 949 K N 1.601 122.038 120.400 0.062 0.000 2.032 949 K HA -0.269 4.052 4.320 0.001 0.000 0.209 949 K C 2.243 178.874 176.600 0.053 0.000 1.048 949 K CA 1.781 58.119 56.287 0.085 0.000 0.927 949 K CB -0.044 32.535 32.500 0.133 0.000 0.712 949 K HN 0.114 nan 8.250 nan 0.000 0.441 950 K N 0.458 120.878 120.400 0.035 0.000 2.057 950 K HA -0.120 4.200 4.320 0.001 0.000 0.206 950 K C 2.137 178.731 176.600 -0.009 0.000 1.050 950 K CA 1.194 57.485 56.287 0.007 0.000 0.935 950 K CB 0.048 32.547 32.500 -0.002 0.000 0.715 950 K HN 0.096 nan 8.250 nan 0.000 0.439 951 R N 0.322 120.807 120.500 -0.025 0.000 2.081 951 R HA -0.132 4.208 4.340 0.001 0.000 0.235 951 R C 2.349 178.607 176.300 -0.070 0.000 1.131 951 R CA 1.244 57.264 56.100 -0.132 0.000 0.960 951 R CB -0.440 29.672 30.300 -0.312 0.000 0.856 951 R HN 0.181 nan 8.270 nan 0.000 0.436 952 L N 1.877 123.182 121.223 0.136 0.000 2.127 952 L HA -0.211 4.129 4.340 0.001 0.000 0.211 952 L C 2.115 179.047 176.870 0.102 0.000 1.089 952 L CA 1.820 56.798 54.840 0.230 0.000 0.757 952 L CB -0.348 41.824 42.059 0.189 0.000 0.899 952 L HN 0.241 nan 8.230 nan 0.000 0.434 953 Q N -0.981 118.846 119.800 0.044 0.000 2.360 953 Q HA 0.071 4.412 4.340 0.001 0.000 0.202 953 Q C -0.096 175.895 176.000 -0.015 0.000 0.915 953 Q CA -0.041 55.772 55.803 0.017 0.000 0.943 953 Q CB -0.265 28.478 28.738 0.009 0.000 1.064 953 Q HN 0.500 nan 8.270 nan 0.000 0.511 954 E N 2.454 122.638 120.200 -0.026 0.000 2.324 954 E HA -0.046 4.304 4.350 0.001 0.000 0.271 954 E C -0.243 176.303 176.600 -0.090 0.000 1.028 954 E CA 0.212 56.583 56.400 -0.048 0.000 0.890 954 E CB 0.869 30.548 29.700 -0.035 0.000 1.004 954 E HN 0.352 nan 8.360 nan 0.000 0.431 955 D N 1.982 122.270 120.400 -0.186 0.000 2.149 955 D HA -0.266 4.374 4.640 0.001 0.000 0.194 955 D C 0.218 176.251 176.300 -0.445 0.000 1.001 955 D CA 1.586 55.361 54.000 -0.374 0.000 0.849 955 D CB -0.273 40.160 40.800 -0.611 0.000 0.939 955 D HN 0.485 nan 8.370 nan 0.000 0.449 956 Y N 0.654 120.955 120.300 0.002 0.000 2.883 956 Y HA 0.411 4.962 4.550 0.001 0.000 0.385 956 Y C 0.780 176.669 175.900 -0.017 0.000 1.067 956 Y CA -1.236 56.863 58.100 -0.002 0.000 1.682 956 Y CB -0.407 38.050 38.460 -0.006 0.000 1.606 956 Y HN -0.078 nan 8.280 nan 0.000 0.508 957 S N 0.906 116.636 115.700 0.050 0.000 2.563 957 S HA -0.096 4.375 4.470 0.001 0.000 0.269 957 S C 1.578 176.163 174.600 -0.025 0.000 1.364 957 S CA -0.172 58.021 58.200 -0.010 0.000 1.010 957 S CB 0.527 63.736 63.200 0.015 0.000 0.877 957 S HN 0.782 nan 8.310 nan 0.000 0.549 958 M N 2.602 122.098 119.600 -0.174 0.000 2.514 958 M HA 0.160 4.641 4.480 0.001 0.000 0.258 958 M C -0.912 175.348 176.300 -0.066 0.000 1.119 958 M CA 0.466 55.663 55.300 -0.172 0.000 1.111 958 M CB 0.073 32.492 32.600 -0.302 0.000 1.390 958 M HN 0.673 nan 8.290 nan 0.000 0.475 959 Y N 0.748 121.105 120.300 0.094 0.000 2.365 959 Y HA 0.281 4.831 4.550 0.000 0.000 0.340 959 Y C 1.216 177.180 175.900 0.107 0.000 1.016 959 Y CA -0.681 57.492 58.100 0.122 0.000 1.196 959 Y CB 0.928 39.521 38.460 0.223 0.000 1.167 959 Y HN 0.082 nan 8.280 nan 0.000 0.509 960 S N 2.059 117.899 115.700 0.233 0.000 2.514 960 S HA 0.123 4.593 4.470 0.001 0.000 0.223 960 S C 0.144 174.810 174.600 0.110 0.000 1.046 960 S CA -0.127 58.159 58.200 0.144 0.000 0.914 960 S CB 0.302 63.558 63.200 0.094 0.000 0.807 960 S HN 0.690 nan 8.310 nan 0.000 0.497 961 K N -0.130 120.312 120.400 0.070 0.000 2.533 961 K HA 0.468 4.789 4.320 0.001 0.000 0.272 961 K C -3.112 173.365 176.600 -0.206 0.000 0.985 961 K CA -1.907 54.367 56.287 -0.022 0.000 0.876 961 K CB 1.180 33.649 32.500 -0.052 0.000 1.452 961 K HN -0.339 nan 8.250 nan 0.000 0.439 962 P HA -0.200 nan 4.420 nan 0.000 0.216 962 P C 0.441 177.065 177.300 -1.126 0.000 1.153 962 P CA 1.512 63.998 63.100 -1.024 0.000 0.858 962 P CB 0.137 31.368 31.700 -0.781 0.000 0.789 963 E N -0.706 119.151 120.200 -0.571 0.000 2.219 963 E HA -0.197 4.154 4.350 0.001 0.000 0.198 963 E C 1.629 178.056 176.600 -0.289 0.000 0.998 963 E CA 1.263 57.442 56.400 -0.368 0.000 0.818 963 E CB -0.776 28.799 29.700 -0.208 0.000 0.741 963 E HN 0.336 nan 8.360 nan 0.000 0.477 964 D N -0.356 119.882 120.400 -0.270 0.000 2.097 964 D HA -0.147 4.493 4.640 0.001 0.000 0.197 964 D C 1.786 178.009 176.300 -0.129 0.000 0.984 964 D CA 1.056 55.019 54.000 -0.062 0.000 0.826 964 D CB -0.311 40.586 40.800 0.162 0.000 0.973 964 D HN 0.379 nan 8.370 nan 0.000 0.460 965 F N 0.076 119.789 119.950 -0.395 0.000 2.367 965 F HA 0.077 4.605 4.527 0.001 0.000 0.298 965 F C 2.063 177.851 175.800 -0.021 0.000 1.094 965 F CA 0.111 57.734 58.000 -0.628 0.000 1.409 965 F CB -1.109 37.359 39.000 -0.886 0.000 1.064 965 F HN -0.228 nan 8.300 nan 0.000 0.528 966 V N 1.494 121.449 119.914 0.068 0.000 2.407 966 V HA -0.269 3.851 4.120 0.001 0.000 0.248 966 V C 2.943 179.179 176.094 0.237 0.000 1.055 966 V CA 1.846 64.347 62.300 0.335 0.000 1.049 966 V CB -1.432 30.417 31.823 0.044 0.000 0.662 966 V HN 0.550 nan 8.190 nan 0.000 0.455 967 A N -0.337 122.530 122.820 0.079 0.000 1.933 967 A HA -0.247 4.074 4.320 0.001 0.000 0.218 967 A C 1.994 179.606 177.584 0.046 0.000 1.175 967 A CA 2.010 54.085 52.037 0.063 0.000 0.628 967 A CB -0.549 18.472 19.000 0.036 0.000 0.814 967 A HN 0.527 nan 8.150 nan 0.000 0.444 968 D N -1.100 119.316 120.400 0.028 0.000 2.144 968 D HA -0.060 4.580 4.640 0.001 0.000 0.200 968 D C 1.534 177.703 176.300 -0.218 0.000 0.978 968 D CA 0.864 54.823 54.000 -0.068 0.000 0.833 968 D CB -0.345 40.430 40.800 -0.041 0.000 0.961 968 D HN 0.441 nan 8.370 nan 0.000 0.470 969 F N 1.186 121.007 119.950 -0.216 0.000 2.102 969 F HA -0.062 4.466 4.527 0.001 0.000 0.298 969 F C 2.474 177.899 175.800 -0.625 0.000 1.105 969 F CA 1.105 58.775 58.000 -0.550 0.000 1.239 969 F CB -0.199 38.284 39.000 -0.862 0.000 0.991 969 F HN -0.152 nan 8.300 nan 0.000 0.474 970 R N -0.438 120.042 120.500 -0.033 0.000 2.152 970 R HA -0.143 4.197 4.340 0.001 0.000 0.232 970 R C 2.042 178.336 176.300 -0.009 0.000 1.117 970 R CA 0.845 57.011 56.100 0.111 0.000 0.981 970 R CB -0.611 29.805 30.300 0.193 0.000 0.870 970 R HN 0.233 nan 8.270 nan 0.000 0.451 971 L N 1.111 122.282 121.223 -0.086 0.000 2.093 971 L HA -0.099 4.241 4.340 0.001 0.000 0.208 971 L C 1.858 178.646 176.870 -0.136 0.000 1.085 971 L CA 1.522 56.319 54.840 -0.072 0.000 0.755 971 L CB -0.215 41.809 42.059 -0.058 0.000 0.904 971 L HN 0.108 nan 8.230 nan 0.000 0.435 972 I N -1.224 119.147 120.570 -0.332 0.000 2.163 972 I HA -0.340 3.830 4.170 0.001 0.000 0.243 972 I C 2.154 178.075 176.117 -0.327 0.000 1.085 972 I CA 1.481 62.539 61.300 -0.404 0.000 1.347 972 I CB -0.435 37.121 38.000 -0.739 0.000 1.044 972 I HN 0.173 nan 8.210 nan 0.000 0.408 973 F N 0.844 120.733 119.950 -0.101 0.000 2.206 973 F HA -0.146 4.381 4.527 0.001 0.000 0.298 973 F C 2.675 178.468 175.800 -0.013 0.000 1.090 973 F CA 0.916 58.855 58.000 -0.101 0.000 1.323 973 F CB -1.140 37.797 39.000 -0.106 0.000 1.028 973 F HN 0.077 nan 8.300 nan 0.000 0.492 974 Q N 0.283 120.172 119.800 0.148 0.000 2.050 974 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 974 Q C 2.003 178.062 176.000 0.097 0.000 0.980 974 Q CA 1.497 57.365 55.803 0.107 0.000 0.840 974 Q CB -0.362 28.417 28.738 0.069 0.000 0.898 974 Q HN 0.365 nan 8.270 nan 0.000 0.424 975 N N 0.543 119.290 118.700 0.080 0.000 2.084 975 N HA -0.171 4.570 4.740 0.001 0.000 0.190 975 N C 1.911 177.538 175.510 0.195 0.000 1.030 975 N CA 1.126 54.234 53.050 0.097 0.000 0.849 975 N CB -0.854 37.684 38.487 0.086 0.000 1.012 975 N HN 0.282 nan 8.380 nan 0.000 0.423 976 C N 1.227 120.668 119.300 0.235 0.000 2.413 976 C HA -0.005 4.456 4.460 0.001 0.000 0.276 976 C C 2.805 177.952 174.990 0.262 0.000 1.236 976 C CA 1.350 60.564 59.018 0.327 0.000 1.735 976 C CB -1.251 26.713 27.740 0.375 0.000 2.031 976 C HN 0.480 nan 8.230 nan 0.000 0.474 977 A N 0.652 123.585 122.820 0.189 0.000 1.933 977 A HA -0.181 4.140 4.320 0.001 0.000 0.218 977 A C 1.999 179.649 177.584 0.109 0.000 1.175 977 A CA 1.989 54.107 52.037 0.135 0.000 0.628 977 A CB -0.745 18.317 19.000 0.105 0.000 0.814 977 A HN 0.912 nan 8.150 nan 0.000 0.444 978 E N -2.132 118.137 120.200 0.115 0.000 2.250 978 E HA -0.021 4.329 4.350 0.001 0.000 0.192 978 E C 1.652 178.306 176.600 0.090 0.000 0.986 978 E CA 0.830 57.277 56.400 0.078 0.000 0.849 978 E CB -0.386 29.348 29.700 0.056 0.000 0.797 978 E HN 0.511 nan 8.360 nan 0.000 0.482 979 F N 1.843 121.802 119.950 0.015 0.000 2.219 979 F HA 0.209 4.736 4.527 0.001 0.000 0.294 979 F C 0.504 176.338 175.800 0.057 0.000 1.086 979 F CA 0.258 58.265 58.000 0.011 0.000 1.330 979 F CB 0.168 39.188 39.000 0.032 0.000 1.047 979 F HN -0.167 nan 8.300 nan 0.000 0.495 980 N N 2.363 121.144 118.700 0.135 0.000 2.529 980 N HA 0.016 4.756 4.740 0.001 0.000 0.278 980 N C -0.421 175.072 175.510 -0.028 0.000 1.146 980 N CA -0.204 52.869 53.050 0.039 0.000 0.980 980 N CB 0.558 39.168 38.487 0.206 0.000 1.124 980 N HN 0.186 nan 8.380 nan 0.000 0.458 981 E N 1.616 121.779 120.200 -0.063 0.000 2.437 981 E HA 0.104 4.454 4.350 0.001 0.000 0.263 981 E C -2.047 174.553 176.600 -0.001 0.000 1.030 981 E CA -1.279 55.094 56.400 -0.046 0.000 0.934 981 E CB -0.257 29.416 29.700 -0.045 0.000 0.943 981 E HN 0.280 nan 8.360 nan 0.000 0.444 982 P HA -0.049 nan 4.420 nan 0.000 0.265 982 P C 0.096 177.406 177.300 0.017 0.000 1.193 982 P CA 0.620 63.728 63.100 0.012 0.000 0.765 982 P CB 0.290 31.993 31.700 0.004 0.000 0.823 983 D N 0.428 120.844 120.400 0.027 0.000 3.077 983 D HA -0.171 4.469 4.640 0.001 0.000 0.217 983 D C -0.218 176.102 176.300 0.033 0.000 1.162 983 D CA 1.440 55.457 54.000 0.029 0.000 0.943 983 D CB -1.274 39.537 40.800 0.019 0.000 1.122 983 D HN 0.410 nan 8.370 nan 0.000 0.413 984 S N -1.180 114.544 115.700 0.040 0.000 2.624 984 S HA 0.290 4.760 4.470 0.001 0.000 0.263 984 S C 1.423 176.059 174.600 0.060 0.000 1.287 984 S CA -0.106 58.119 58.200 0.043 0.000 0.990 984 S CB 1.300 64.526 63.200 0.043 0.000 0.950 984 S HN 0.234 nan 8.310 nan 0.000 0.561 985 E N 0.142 120.374 120.200 0.055 0.000 2.085 985 E HA -0.122 4.228 4.350 0.001 0.000 0.194 985 E C 1.946 178.601 176.600 0.092 0.000 0.994 985 E CA 1.349 57.786 56.400 0.062 0.000 0.801 985 E CB -0.423 29.303 29.700 0.043 0.000 0.743 985 E HN 0.513 nan 8.360 nan 0.000 0.453 986 V N 1.340 121.312 119.914 0.097 0.000 2.453 986 V HA -0.210 3.911 4.120 0.001 0.000 0.247 986 V C 2.336 178.574 176.094 0.240 0.000 1.048 986 V CA 1.628 64.012 62.300 0.141 0.000 1.049 986 V CB -0.645 31.238 31.823 0.101 0.000 0.672 986 V HN 0.289 nan 8.190 nan 0.000 0.457 987 A N 0.656 123.585 122.820 0.181 0.000 1.902 987 A HA -0.231 4.089 4.320 0.001 0.000 0.217 987 A C 2.068 179.742 177.584 0.150 0.000 1.181 987 A CA 2.108 54.249 52.037 0.173 0.000 0.623 987 A CB -0.634 18.434 19.000 0.113 0.000 0.818 987 A HN 0.586 nan 8.150 nan 0.000 0.443 988 N N 0.381 119.153 118.700 0.121 0.000 2.188 988 N HA -0.056 4.685 4.740 0.001 0.000 0.184 988 N C 1.850 177.433 175.510 0.121 0.000 1.018 988 N CA 1.458 54.565 53.050 0.095 0.000 0.858 988 N CB -0.595 37.936 38.487 0.073 0.000 0.989 988 N HN 0.466 nan 8.380 nan 0.000 0.426 989 A N 0.667 123.599 122.820 0.187 0.000 1.933 989 A HA 0.008 4.328 4.320 0.001 0.000 0.218 989 A C 2.367 180.101 177.584 0.251 0.000 1.175 989 A CA 1.842 54.032 52.037 0.255 0.000 0.628 989 A CB -1.128 18.076 19.000 0.340 0.000 0.814 989 A HN 0.346 nan 8.150 nan 0.000 0.444 990 G N 0.069 109.040 108.800 0.285 0.000 2.418 990 G HA2 -0.186 3.774 3.960 0.001 0.000 0.217 990 G HA3 -0.186 3.774 3.960 0.001 0.000 0.217 990 G C 1.518 176.368 174.900 -0.083 0.000 1.158 990 G CA 1.126 46.242 45.100 0.027 0.000 0.771 990 G HN 0.479 nan 8.290 nan 0.000 0.545 991 I N 0.096 120.652 120.570 -0.024 0.000 2.226 991 I HA -0.111 4.059 4.170 0.001 0.000 0.245 991 I C 2.716 178.758 176.117 -0.126 0.000 1.100 991 I CA 1.178 62.427 61.300 -0.084 0.000 1.374 991 I CB -0.111 37.877 38.000 -0.021 0.000 1.057 991 I HN 0.075 nan 8.210 nan 0.000 0.413 992 K N 0.987 121.350 120.400 -0.062 0.000 2.009 992 K HA -0.209 4.111 4.320 0.001 0.000 0.210 992 K C 1.985 178.482 176.600 -0.171 0.000 1.049 992 K CA 1.586 57.840 56.287 -0.055 0.000 0.929 992 K CB -0.431 32.089 32.500 0.033 0.000 0.714 992 K HN 0.064 nan 8.250 nan 0.000 0.440 993 L N 1.249 122.330 121.223 -0.236 0.000 2.093 993 L HA -0.091 4.250 4.340 0.001 0.000 0.208 993 L C 2.165 178.793 176.870 -0.402 0.000 1.085 993 L CA 1.782 56.446 54.840 -0.294 0.000 0.755 993 L CB -0.530 41.444 42.059 -0.143 0.000 0.904 993 L HN 0.368 nan 8.230 nan 0.000 0.435 994 E N -0.869 118.804 120.200 -0.878 0.000 2.077 994 E HA -0.247 4.103 4.350 0.001 0.000 0.193 994 E C 1.736 178.035 176.600 -0.501 0.000 0.989 994 E CA 1.325 56.875 56.400 -1.416 0.000 0.800 994 E CB -0.001 28.953 29.700 -1.243 0.000 0.746 994 E HN 0.543 nan 8.360 nan 0.000 0.452 995 N N -0.107 118.424 118.700 -0.281 0.000 2.142 995 N HA -0.176 4.564 4.740 0.001 0.000 0.186 995 N C 1.630 177.108 175.510 -0.053 0.000 1.023 995 N CA 1.020 53.993 53.050 -0.128 0.000 0.852 995 N CB -0.610 37.834 38.487 -0.071 0.000 0.998 995 N HN 0.296 nan 8.380 nan 0.000 0.424 996 Y N 0.976 121.174 120.300 -0.170 0.000 2.145 996 Y HA -0.199 4.351 4.550 0.001 0.000 0.286 996 Y C 2.286 178.122 175.900 -0.106 0.000 1.145 996 Y CA 1.198 59.228 58.100 -0.116 0.000 1.148 996 Y CB -0.829 37.556 38.460 -0.125 0.000 0.981 996 Y HN -0.001 nan 8.280 nan 0.000 0.507 997 F N 1.324 121.162 119.950 -0.187 0.000 2.069 997 F HA -0.211 4.316 4.527 0.001 0.000 0.298 997 F C 2.184 177.844 175.800 -0.232 0.000 1.113 997 F CA 2.237 60.100 58.000 -0.227 0.000 1.214 997 F CB -0.506 38.457 39.000 -0.061 0.000 0.978 997 F HN 0.025 nan 8.300 nan 0.000 0.474 998 E N 0.442 120.446 120.200 -0.327 0.000 2.160 998 E HA -0.193 4.157 4.350 0.001 0.000 0.195 998 E C 2.132 178.514 176.600 -0.363 0.000 0.991 998 E CA 1.267 57.447 56.400 -0.365 0.000 0.810 998 E CB -0.435 29.177 29.700 -0.147 0.000 0.742 998 E HN 0.554 nan 8.360 nan 0.000 0.466 999 E N 0.489 120.501 120.200 -0.314 0.000 2.072 999 E HA -0.055 4.296 4.350 0.001 0.000 0.190 999 E C 2.436 178.812 176.600 -0.374 0.000 0.982 999 E CA 0.328 56.560 56.400 -0.280 0.000 0.803 999 E CB -0.238 29.336 29.700 -0.211 0.000 0.755 999 E HN 0.290 nan 8.360 nan 0.000 0.453 1000 L N 0.390 121.293 121.223 -0.535 0.000 2.083 1000 L HA -0.183 4.158 4.340 0.001 0.000 0.209 1000 L C 2.547 179.151 176.870 -0.443 0.000 1.083 1000 L CA 0.529 55.027 54.840 -0.570 0.000 0.752 1000 L CB -0.415 41.222 42.059 -0.703 0.000 0.899 1000 L HN 0.130 nan 8.230 nan 0.000 0.433 1001 L N 0.069 120.960 121.223 -0.553 0.000 2.083 1001 L HA -0.207 4.133 4.340 0.001 0.000 0.209 1001 L C 2.460 179.227 176.870 -0.171 0.000 1.083 1001 L CA 1.790 56.401 54.840 -0.381 0.000 0.752 1001 L CB -0.460 41.241 42.059 -0.596 0.000 0.899 1001 L HN 0.106 nan 8.230 nan 0.000 0.433 1002 K N -0.816 119.460 120.400 -0.207 0.000 2.148 1002 K HA -0.103 4.217 4.320 0.001 0.000 0.204 1002 K C 1.707 178.238 176.600 -0.114 0.000 1.050 1002 K CA 1.205 57.417 56.287 -0.125 0.000 0.942 1002 K CB -0.177 32.245 32.500 -0.130 0.000 0.724 1002 K HN 0.372 nan 8.250 nan 0.000 0.446 1003 N N 0.787 119.388 118.700 -0.166 0.000 2.250 1003 N HA -0.044 4.697 4.740 0.001 0.000 0.181 1003 N C 1.658 177.075 175.510 -0.154 0.000 1.017 1003 N CA 0.887 53.844 53.050 -0.154 0.000 0.866 1003 N CB 0.014 38.385 38.487 -0.193 0.000 0.985 1003 N HN 0.121 nan 8.380 nan 0.000 0.429 1004 L N -1.152 119.958 121.223 -0.188 0.000 2.341 1004 L HA 0.046 4.386 4.340 0.001 0.000 0.214 1004 L C -0.088 176.465 176.870 -0.528 0.000 1.115 1004 L CA 0.619 55.272 54.840 -0.313 0.000 0.820 1004 L CB 0.077 41.953 42.059 -0.305 0.000 0.944 1004 L HN 0.087 nan 8.230 nan 0.000 0.452 1005 Y N 0.308 120.573 120.300 -0.059 0.000 2.511 1005 Y HA 0.298 4.848 4.550 0.000 0.000 0.356 1005 Y C -1.828 174.039 175.900 -0.055 0.000 1.002 1005 Y CA -2.445 55.629 58.100 -0.043 0.000 1.127 1005 Y CB -0.060 38.374 38.460 -0.043 0.000 1.137 1005 Y HN 0.002 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 0.004 0.000 0.800 1006 P CB 0.000 31.684 31.700 -0.027 0.000 0.726