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 3hil_1_B DATA FIRST_RESID 903 DATA SEQUENCE IPYRTVSEWL ESIRMKRYIL HFHSAGLDTM ECVLELTAED LTQMGITLPG DATA SEQUENCE HQKRILCSIQ GF 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 903 I HA 0.000 nan 4.170 nan 0.000 0.288 903 I C 0.000 175.839 176.117 -0.463 0.000 1.063 903 I CA 0.000 60.981 61.300 -0.531 0.000 1.566 903 I CB 0.000 37.653 38.000 -0.578 0.000 1.214 904 P HA 0.133 nan 4.420 nan 0.000 0.253 904 P C -0.705 176.167 177.300 -0.712 0.000 1.281 904 P CA 0.607 63.357 63.100 -0.584 0.000 0.792 904 P CB -0.181 31.142 31.700 -0.630 0.000 1.193 905 Y N -1.114 119.056 120.300 -0.218 0.000 2.446 905 Y HA 0.431 4.984 4.550 0.005 0.000 0.345 905 Y C 1.790 177.618 175.900 -0.120 0.000 0.984 905 Y CA -1.031 56.998 58.100 -0.117 0.000 1.058 905 Y CB 1.897 40.327 38.460 -0.049 0.000 1.220 905 Y HN -0.377 nan 8.280 nan 0.000 0.455 906 R N 0.112 120.673 120.500 0.102 0.000 2.100 906 R HA 0.040 4.384 4.340 0.007 0.000 0.220 906 R C 0.192 176.522 176.300 0.050 0.000 1.091 906 R CA 1.311 57.436 56.100 0.042 0.000 0.986 906 R CB 0.174 30.495 30.300 0.035 0.000 0.888 906 R HN 0.769 nan 8.270 nan 0.000 0.444 907 T N -3.847 110.760 114.554 0.088 0.000 2.916 907 T HA 0.258 4.612 4.350 0.007 0.000 0.292 907 T C 1.082 175.848 174.700 0.110 0.000 1.064 907 T CA -0.944 61.205 62.100 0.081 0.000 1.011 907 T CB 2.033 70.948 68.868 0.078 0.000 1.152 907 T HN -0.237 nan 8.240 nan 0.000 0.510 908 V N 1.542 121.516 119.914 0.101 0.000 2.407 908 V HA -0.173 3.951 4.120 0.007 0.000 0.248 908 V C 2.838 178.961 176.094 0.048 0.000 1.055 908 V CA 2.509 64.890 62.300 0.135 0.000 1.049 908 V CB -1.150 30.685 31.823 0.020 0.000 0.662 908 V HN 1.021 nan 8.190 nan 0.000 0.455 909 S N -0.390 115.329 115.700 0.032 0.000 2.356 909 S HA -0.259 4.215 4.470 0.007 0.000 0.223 909 S C 1.955 176.524 174.600 -0.052 0.000 1.032 909 S CA 1.696 59.888 58.200 -0.014 0.000 1.005 909 S CB -0.344 62.878 63.200 0.036 0.000 0.867 909 S HN 0.766 nan 8.310 nan 0.000 0.449 910 E N 0.237 120.440 120.200 0.005 0.000 2.051 910 E HA -0.233 4.121 4.350 0.007 0.000 0.192 910 E C 1.912 178.458 176.600 -0.090 0.000 0.991 910 E CA 1.419 57.825 56.400 0.011 0.000 0.799 910 E CB -0.275 29.483 29.700 0.096 0.000 0.748 910 E HN 0.667 nan 8.360 nan 0.000 0.449 911 W N 1.598 122.694 121.300 -0.340 0.000 2.317 911 W HA -0.226 4.438 4.660 0.007 0.000 0.318 911 W C 1.839 178.050 176.519 -0.514 0.000 1.227 911 W CA 1.842 58.731 57.345 -0.761 0.000 1.269 911 W CB -0.657 28.462 29.460 -0.568 0.000 1.155 911 W HN 0.081 nan 8.180 nan 0.000 0.484 912 L N 0.286 121.048 121.223 -0.769 0.000 2.056 912 L HA -0.182 4.162 4.340 0.007 0.000 0.207 912 L C 2.627 179.196 176.870 -0.501 0.000 1.078 912 L CA 1.938 56.256 54.840 -0.871 0.000 0.749 912 L CB -1.083 40.563 42.059 -0.688 0.000 0.901 912 L HN 0.095 nan 8.230 nan 0.000 0.433 913 E N 0.031 120.039 120.200 -0.320 0.000 2.085 913 E HA -0.215 4.139 4.350 0.007 0.000 0.194 913 E C 2.251 178.739 176.600 -0.187 0.000 0.994 913 E CA 1.464 57.742 56.400 -0.204 0.000 0.801 913 E CB 0.118 29.747 29.700 -0.119 0.000 0.743 913 E HN 0.357 nan 8.360 nan 0.000 0.453 914 S N 0.478 116.049 115.700 -0.215 0.000 2.399 914 S HA -0.135 4.339 4.470 0.007 0.000 0.231 914 S C 1.853 176.372 174.600 -0.135 0.000 1.022 914 S CA 1.238 59.365 58.200 -0.122 0.000 0.983 914 S CB -0.247 62.911 63.200 -0.071 0.000 0.803 914 S HN 0.489 nan 8.310 nan 0.000 0.480 915 I N -2.079 118.326 120.570 -0.275 0.000 3.904 915 I HA 0.359 4.533 4.170 0.007 0.000 0.333 915 I C -0.398 175.592 176.117 -0.212 0.000 1.361 915 I CA -0.319 60.850 61.300 -0.218 0.000 1.116 915 I CB 0.154 37.995 38.000 -0.265 0.000 1.028 915 I HN -0.081 nan 8.210 nan 0.000 0.398 916 R N 1.084 121.457 120.500 -0.211 0.000 3.531 916 R HA -0.130 4.214 4.340 0.007 0.000 0.280 916 R C 0.040 176.198 176.300 -0.238 0.000 1.130 916 R CA 0.598 56.587 56.100 -0.185 0.000 0.757 916 R CB -2.348 27.876 30.300 -0.126 0.000 1.218 916 R HN 0.540 nan 8.270 nan 0.000 0.454 917 M N -1.024 118.401 119.600 -0.291 0.000 2.747 917 M HA 0.149 4.633 4.480 0.007 0.000 0.402 917 M C 1.360 177.498 176.300 -0.270 0.000 1.238 917 M CA -0.193 54.940 55.300 -0.279 0.000 0.877 917 M CB 0.602 33.056 32.600 -0.244 0.000 1.424 917 M HN 0.047 nan 8.290 nan 0.000 0.511 918 K N 1.391 121.636 120.400 -0.258 0.000 2.360 918 K HA -0.103 4.221 4.320 0.007 0.000 0.201 918 K C 1.966 178.462 176.600 -0.172 0.000 1.046 918 K CA 1.019 57.188 56.287 -0.197 0.000 0.945 918 K CB 0.198 32.607 32.500 -0.151 0.000 0.750 918 K HN 0.438 nan 8.250 nan 0.000 0.464 919 R N -0.765 119.559 120.500 -0.293 0.000 2.249 919 R HA -0.175 4.169 4.340 0.007 0.000 0.230 919 R C 0.703 176.765 176.300 -0.396 0.000 1.121 919 R CA 1.485 57.360 56.100 -0.376 0.000 0.997 919 R CB -0.431 29.530 30.300 -0.566 0.000 0.867 919 R HN 0.305 nan 8.270 nan 0.000 0.465 920 Y N 0.296 120.563 120.300 -0.055 0.000 2.468 920 Y HA 0.213 4.765 4.550 0.003 0.000 0.268 920 Y C 1.891 177.967 175.900 0.293 0.000 1.177 920 Y CA -0.504 57.612 58.100 0.028 0.000 1.265 920 Y CB 0.222 38.655 38.460 -0.045 0.000 1.103 920 Y HN 0.038 nan 8.280 nan 0.000 0.522 921 I N -0.015 120.713 120.570 0.263 0.000 2.286 921 I HA -0.310 3.864 4.170 0.007 0.000 0.248 921 I C 1.679 178.010 176.117 0.356 0.000 1.115 921 I CA 1.524 62.963 61.300 0.231 0.000 1.392 921 I CB 0.082 38.157 38.000 0.125 0.000 1.065 921 I HN 0.313 nan 8.210 nan 0.000 0.418 922 L N -0.356 121.084 121.223 0.362 0.000 2.217 922 L HA -0.187 4.157 4.340 0.007 0.000 0.211 922 L C 2.402 179.412 176.870 0.233 0.000 1.107 922 L CA 0.788 55.802 54.840 0.290 0.000 0.783 922 L CB -0.909 41.238 42.059 0.146 0.000 0.919 922 L HN 0.315 nan 8.230 nan 0.000 0.442 923 H N -0.850 118.358 119.070 0.229 0.000 2.353 923 H HA -0.136 4.426 4.556 0.009 0.000 0.300 923 H C 1.982 177.328 175.328 0.031 0.000 1.090 923 H CA 1.746 57.872 56.048 0.130 0.000 1.327 923 H CB -0.389 29.458 29.762 0.141 0.000 1.383 923 H HN 0.124 nan 8.280 nan 0.000 0.508 924 F N 0.143 120.194 119.950 0.169 0.000 2.102 924 F HA -0.201 4.329 4.527 0.005 0.000 0.298 924 F C 2.630 178.420 175.800 -0.016 0.000 1.105 924 F CA 1.443 59.467 58.000 0.041 0.000 1.239 924 F CB -0.384 38.608 39.000 -0.014 0.000 0.991 924 F HN 0.327 nan 8.300 nan 0.000 0.474 925 H N -0.628 118.607 119.070 0.274 0.000 2.353 925 H HA -0.117 4.444 4.556 0.007 0.000 0.300 925 H C 2.538 177.921 175.328 0.091 0.000 1.090 925 H CA 1.778 57.922 56.048 0.159 0.000 1.327 925 H CB -0.886 28.952 29.762 0.126 0.000 1.383 925 H HN 0.283 nan 8.280 nan 0.000 0.508 926 S N 0.656 116.457 115.700 0.169 0.000 2.423 926 S HA -0.020 4.454 4.470 0.007 0.000 0.231 926 S C 2.284 176.911 174.600 0.046 0.000 1.014 926 S CA 0.770 59.016 58.200 0.077 0.000 0.965 926 S CB -0.233 62.979 63.200 0.019 0.000 0.785 926 S HN 0.402 nan 8.310 nan 0.000 0.495 927 A N 0.792 123.629 122.820 0.027 0.000 2.206 927 A HA 0.519 4.843 4.320 0.007 0.000 0.211 927 A C 1.757 179.356 177.584 0.024 0.000 1.158 927 A CA 0.651 52.683 52.037 -0.009 0.000 0.761 927 A CB -1.198 17.745 19.000 -0.095 0.000 0.801 927 A HN 1.626 nan 8.150 nan 0.000 0.473 928 G N -1.097 107.746 108.800 0.071 0.000 2.149 928 G HA2 -0.184 3.780 3.960 0.007 0.000 0.235 928 G HA3 -0.184 3.780 3.960 0.007 0.000 0.235 928 G C -0.035 174.926 174.900 0.101 0.000 1.018 928 G CA 0.207 45.361 45.100 0.090 0.000 0.728 928 G HN 0.551 nan 8.290 nan 0.000 0.508 929 L N 1.123 122.421 121.223 0.124 0.000 2.417 929 L HA 0.424 4.768 4.340 0.007 0.000 0.258 929 L C 0.515 177.483 176.870 0.165 0.000 1.088 929 L CA -0.315 54.625 54.840 0.167 0.000 0.975 929 L CB 0.741 42.954 42.059 0.257 0.000 1.341 929 L HN 0.250 nan 8.230 nan 0.000 0.431 930 D N -1.559 118.924 120.400 0.138 0.000 2.398 930 D HA 0.034 4.678 4.640 0.007 0.000 0.210 930 D C 0.802 177.175 176.300 0.122 0.000 1.094 930 D CA 0.004 54.091 54.000 0.145 0.000 0.839 930 D CB 0.468 41.463 40.800 0.325 0.000 0.963 930 D HN 0.377 nan 8.370 nan 0.000 0.506 931 T N -3.851 110.755 114.554 0.086 0.000 2.926 931 T HA 0.363 4.717 4.350 0.007 0.000 0.289 931 T C 1.067 175.771 174.700 0.007 0.000 1.054 931 T CA -0.879 61.250 62.100 0.048 0.000 1.015 931 T CB 1.646 70.536 68.868 0.035 0.000 1.167 931 T HN -0.297 nan 8.240 nan 0.000 0.526 932 M N 0.519 120.093 119.600 -0.044 0.000 2.159 932 M HA -0.023 4.461 4.480 0.007 0.000 0.263 932 M C 2.087 178.319 176.300 -0.112 0.000 1.063 932 M CA 1.594 56.808 55.300 -0.143 0.000 1.110 932 M CB -1.413 31.062 32.600 -0.208 0.000 1.374 932 M HN 0.811 nan 8.290 nan 0.000 0.411 933 E N -0.595 119.568 120.200 -0.061 0.000 2.160 933 E HA -0.199 4.155 4.350 0.007 0.000 0.195 933 E C 2.053 178.653 176.600 0.000 0.000 0.991 933 E CA 1.254 57.636 56.400 -0.030 0.000 0.810 933 E CB -0.106 29.583 29.700 -0.017 0.000 0.742 933 E HN 0.522 nan 8.360 nan 0.000 0.466 934 C N 0.102 119.413 119.300 0.018 0.000 2.419 934 C HA -0.086 4.378 4.460 0.007 0.000 0.281 934 C C 2.635 177.665 174.990 0.067 0.000 1.336 934 C CA 0.823 59.872 59.018 0.051 0.000 1.770 934 C CB -0.956 26.834 27.740 0.083 0.000 1.929 934 C HN 0.405 nan 8.230 nan 0.000 0.509 935 V N -1.586 118.358 119.914 0.050 0.000 3.647 935 V HA 0.173 4.297 4.120 0.007 0.000 0.279 935 V C 1.713 177.831 176.094 0.041 0.000 1.314 935 V CA 0.990 63.337 62.300 0.079 0.000 1.125 935 V CB -0.885 30.934 31.823 -0.006 0.000 0.907 935 V HN 0.540 nan 8.190 nan 0.000 0.434 936 L N 0.476 121.722 121.223 0.039 0.000 2.079 936 L HA -0.072 4.272 4.340 0.007 0.000 0.210 936 L C 2.294 179.176 176.870 0.019 0.000 1.081 936 L CA 2.012 56.879 54.840 0.046 0.000 0.752 936 L CB -0.487 41.603 42.059 0.051 0.000 0.896 936 L HN 0.440 nan 8.230 nan 0.000 0.433 937 E N -0.261 119.953 120.200 0.022 0.000 2.499 937 E HA 0.212 4.566 4.350 0.007 0.000 0.199 937 E C 0.155 176.763 176.600 0.014 0.000 1.016 937 E CA -0.320 56.088 56.400 0.013 0.000 0.933 937 E CB 0.485 30.192 29.700 0.012 0.000 1.050 937 E HN 0.360 nan 8.360 nan 0.000 0.462 938 L N 2.109 123.349 121.223 0.028 0.000 2.485 938 L HA 0.033 4.377 4.340 0.007 0.000 0.275 938 L C 0.871 177.750 176.870 0.015 0.000 1.207 938 L CA 0.496 55.356 54.840 0.033 0.000 0.855 938 L CB 0.412 42.523 42.059 0.087 0.000 1.114 938 L HN 0.150 nan 8.230 nan 0.000 0.485 939 T N -0.772 113.783 114.554 0.002 0.000 2.927 939 T HA 0.536 4.890 4.350 0.007 0.000 0.286 939 T C 0.855 175.548 174.700 -0.012 0.000 1.040 939 T CA -0.252 61.845 62.100 -0.005 0.000 1.010 939 T CB 1.684 70.546 68.868 -0.010 0.000 1.177 939 T HN 0.543 nan 8.240 nan 0.000 0.546 940 A N 0.214 123.026 122.820 -0.014 0.000 1.908 940 A HA -0.078 4.246 4.320 0.007 0.000 0.218 940 A C 2.201 179.766 177.584 -0.032 0.000 1.181 940 A CA 2.158 54.181 52.037 -0.022 0.000 0.627 940 A CB -1.206 17.783 19.000 -0.018 0.000 0.818 940 A HN 0.938 nan 8.150 nan 0.000 0.445 941 E N 0.731 120.915 120.200 -0.027 0.000 2.077 941 E HA -0.184 4.170 4.350 0.007 0.000 0.193 941 E C 1.447 178.023 176.600 -0.040 0.000 0.989 941 E CA 1.670 58.053 56.400 -0.029 0.000 0.800 941 E CB -0.354 29.333 29.700 -0.021 0.000 0.746 941 E HN 0.558 nan 8.360 nan 0.000 0.452 942 D N 0.059 120.434 120.400 -0.042 0.000 2.116 942 D HA -0.184 4.460 4.640 0.007 0.000 0.193 942 D C 2.127 178.369 176.300 -0.097 0.000 0.998 942 D CA 1.152 55.115 54.000 -0.062 0.000 0.836 942 D CB -0.326 40.440 40.800 -0.058 0.000 0.951 942 D HN 0.261 nan 8.370 nan 0.000 0.449 943 L N 0.616 121.779 121.223 -0.100 0.000 2.017 943 L HA -0.179 4.165 4.340 0.007 0.000 0.208 943 L C 2.611 179.407 176.870 -0.123 0.000 1.073 943 L CA 1.336 56.090 54.840 -0.144 0.000 0.745 943 L CB -0.888 41.102 42.059 -0.114 0.000 0.894 943 L HN 0.039 nan 8.230 nan 0.000 0.432 944 T N -0.922 113.583 114.554 -0.081 0.000 2.665 944 T HA -0.234 4.120 4.350 0.007 0.000 0.268 944 T C 1.837 176.510 174.700 -0.045 0.000 1.035 944 T CA 1.274 63.340 62.100 -0.057 0.000 1.151 944 T CB -0.170 68.674 68.868 -0.040 0.000 0.862 944 T HN 0.304 nan 8.240 nan 0.000 0.438 945 Q N 0.106 119.877 119.800 -0.049 0.000 2.436 945 Q HA 0.200 4.544 4.340 0.007 0.000 0.209 945 Q C 1.918 177.894 176.000 -0.040 0.000 0.965 945 Q CA 0.632 56.413 55.803 -0.037 0.000 0.910 945 Q CB -0.306 28.410 28.738 -0.035 0.000 0.980 945 Q HN 0.594 nan 8.270 nan 0.000 0.491 946 M N -1.189 118.372 119.600 -0.065 0.000 2.618 946 M HA 0.104 4.588 4.480 0.007 0.000 0.240 946 M C 0.865 177.207 176.300 0.070 0.000 1.123 946 M CA 0.721 55.991 55.300 -0.051 0.000 1.060 946 M CB 0.375 32.870 32.600 -0.175 0.000 1.535 946 M HN 0.290 nan 8.290 nan 0.000 0.507 947 G N 1.700 110.527 108.800 0.044 0.000 2.143 947 G HA2 -0.234 3.730 3.960 0.007 0.000 0.249 947 G HA3 -0.234 3.730 3.960 0.007 0.000 0.249 947 G C 0.083 175.011 174.900 0.046 0.000 0.981 947 G CA -0.329 44.836 45.100 0.108 0.000 0.665 947 G HN 0.505 nan 8.290 nan 0.000 0.528 948 I N 2.427 122.920 120.570 -0.128 0.000 2.316 948 I HA 0.278 4.452 4.170 0.007 0.000 0.286 948 I C 1.564 177.569 176.117 -0.187 0.000 1.107 948 I CA 0.318 61.408 61.300 -0.350 0.000 1.219 948 I CB 0.701 38.306 38.000 -0.659 0.000 1.455 948 I HN 0.240 nan 8.210 nan 0.000 0.498 949 T N 1.615 116.112 114.554 -0.093 0.000 2.990 949 T HA 0.223 4.577 4.350 0.007 0.000 0.249 949 T C 0.582 175.243 174.700 -0.064 0.000 1.039 949 T CA -0.129 61.937 62.100 -0.058 0.000 1.036 949 T CB 0.117 68.971 68.868 -0.023 0.000 0.994 949 T HN 0.168 nan 8.240 nan 0.000 0.489 950 L N 3.267 124.441 121.223 -0.083 0.000 2.477 950 L HA 0.289 4.633 4.340 0.007 0.000 0.272 950 L C -1.467 175.330 176.870 -0.120 0.000 1.157 950 L CA -1.551 53.198 54.840 -0.153 0.000 0.889 950 L CB 0.976 42.806 42.059 -0.381 0.000 1.158 950 L HN -0.015 nan 8.230 nan 0.000 0.473 951 P HA -0.102 nan 4.420 nan 0.000 0.218 951 P C 1.438 178.720 177.300 -0.030 0.000 1.149 951 P CA 1.098 64.168 63.100 -0.050 0.000 0.817 951 P CB 0.267 31.943 31.700 -0.041 0.000 0.785 952 G N -1.027 107.738 108.800 -0.058 0.000 2.422 952 G HA2 -0.253 3.711 3.960 0.007 0.000 0.218 952 G HA3 -0.253 3.711 3.960 0.007 0.000 0.218 952 G C 1.266 176.248 174.900 0.137 0.000 1.146 952 G CA 0.781 45.887 45.100 0.011 0.000 0.769 952 G HN 0.378 nan 8.290 nan 0.000 0.547 953 H N -0.351 118.724 119.070 0.007 0.000 2.372 953 H HA 0.033 4.590 4.556 0.002 0.000 0.301 953 H C 2.878 178.183 175.328 -0.039 0.000 1.065 953 H CA 0.800 56.855 56.048 0.011 0.000 1.364 953 H CB 0.169 29.974 29.762 0.072 0.000 1.406 953 H HN 0.350 nan 8.280 nan 0.000 0.521 954 Q N 1.030 120.867 119.800 0.062 0.000 2.096 954 Q HA -0.189 4.156 4.340 0.007 0.000 0.204 954 Q C 2.307 178.327 176.000 0.033 0.000 0.982 954 Q CA 1.338 57.149 55.803 0.012 0.000 0.850 954 Q CB -0.010 28.718 28.738 -0.017 0.000 0.901 954 Q HN 0.374 nan 8.270 nan 0.000 0.422 955 K N 0.894 121.316 120.400 0.036 0.000 2.026 955 K HA -0.235 4.089 4.320 0.007 0.000 0.208 955 K C 2.156 178.779 176.600 0.040 0.000 1.048 955 K CA 1.380 57.686 56.287 0.031 0.000 0.929 955 K CB -0.053 32.463 32.500 0.026 0.000 0.713 955 K HN -0.086 nan 8.250 nan 0.000 0.439 956 R N 1.227 121.757 120.500 0.051 0.000 2.096 956 R HA -0.102 4.242 4.340 0.007 0.000 0.240 956 R C 2.089 178.408 176.300 0.032 0.000 1.139 956 R CA 1.861 57.981 56.100 0.034 0.000 0.952 956 R CB -0.545 29.769 30.300 0.022 0.000 0.854 956 R HN 0.367 nan 8.270 nan 0.000 0.436 957 I N -0.250 120.347 120.570 0.045 0.000 2.202 957 I HA -0.244 3.930 4.170 0.007 0.000 0.242 957 I C 2.079 178.290 176.117 0.156 0.000 1.091 957 I CA 1.168 62.537 61.300 0.116 0.000 1.368 957 I CB -0.196 37.895 38.000 0.150 0.000 1.058 957 I HN 0.166 nan 8.210 nan 0.000 0.410 958 L N -0.436 120.837 121.223 0.084 0.000 2.109 958 L HA -0.193 4.151 4.340 0.007 0.000 0.207 958 L C 2.677 179.541 176.870 -0.010 0.000 1.086 958 L CA 0.853 55.715 54.840 0.036 0.000 0.760 958 L CB -0.536 41.535 42.059 0.021 0.000 0.910 958 L HN 0.388 nan 8.230 nan 0.000 0.437 959 C N -1.142 118.163 119.300 0.008 0.000 2.429 959 C HA -0.174 4.290 4.460 0.007 0.000 0.277 959 C C 3.341 178.319 174.990 -0.019 0.000 1.262 959 C CA 1.341 60.357 59.018 -0.003 0.000 1.733 959 C CB -0.607 27.143 27.740 0.017 0.000 2.010 959 C HN 0.590 nan 8.230 nan 0.000 0.483 960 S N 0.628 116.342 115.700 0.023 0.000 2.359 960 S HA -0.129 4.345 4.470 0.007 0.000 0.224 960 S C 1.666 176.050 174.600 -0.361 0.000 1.035 960 S CA 1.678 59.914 58.200 0.060 0.000 1.018 960 S CB -0.358 63.040 63.200 0.329 0.000 0.876 960 S HN 0.588 nan 8.310 nan 0.000 0.448 961 I N 1.296 121.547 120.570 -0.532 0.000 2.208 961 I HA -0.178 3.996 4.170 0.007 0.000 0.245 961 I C 2.824 178.527 176.117 -0.690 0.000 1.097 961 I CA 1.153 61.770 61.300 -1.138 0.000 1.363 961 I CB -0.417 37.267 38.000 -0.528 0.000 1.051 961 I HN 0.319 nan 8.210 nan 0.000 0.413 962 Q N 0.503 120.122 119.800 -0.302 0.000 2.226 962 Q HA -0.113 4.231 4.340 0.007 0.000 0.204 962 Q C 2.219 178.159 176.000 -0.100 0.000 0.975 962 Q CA 1.604 57.318 55.803 -0.150 0.000 0.866 962 Q CB -0.618 28.076 28.738 -0.074 0.000 0.915 962 Q HN 0.600 nan 8.270 nan 0.000 0.440 963 G N -0.966 107.772 108.800 -0.103 0.000 2.813 963 G HA2 -0.023 3.941 3.960 0.007 0.000 0.209 963 G HA3 -0.023 3.941 3.960 0.007 0.000 0.209 963 G C 0.348 175.332 174.900 0.141 0.000 1.150 963 G CA -0.281 44.833 45.100 0.023 0.000 0.785 963 G HN 0.054 nan 8.290 nan 0.000 0.535 964 F N 0.000 119.971 119.950 0.035 0.000 0.000 964 F HA 0.000 4.532 4.527 0.008 0.000 0.000 964 F CA 0.000 57.999 58.000 -0.001 0.000 0.000 964 F CB 0.000 38.978 39.000 -0.036 0.000 0.000 964 F HN 0.000 nan 8.300 nan 0.000 0.000