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 3kka_1_D DATA FIRST_RESID 903 DATA SEQUENCE GVPFRTVSEW LESIKMQQYT EHFMAAGYTA IEKVVQMTND DIKRIGVRLP DATA SEQUENCE GHQKRIAYSL LGLKDQVN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 903 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 903 G C 0.000 174.873 174.900 -0.045 0.000 0.946 903 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 904 V N -2.302 117.587 119.914 -0.041 0.000 2.823 904 V HA 0.832 4.948 4.120 -0.007 0.000 0.312 904 V C -1.812 174.203 176.094 -0.131 0.000 1.072 904 V CA -2.390 59.875 62.300 -0.058 0.000 0.937 904 V CB 2.037 33.871 31.823 0.019 0.000 1.013 904 V HN -0.020 nan 8.190 nan 0.000 0.430 905 P HA 0.140 nan 4.420 nan 0.000 0.269 905 P C -0.454 176.495 177.300 -0.585 0.000 1.376 905 P CA 0.514 63.333 63.100 -0.467 0.000 0.775 905 P CB -0.598 30.763 31.700 -0.566 0.000 1.345 906 F N -0.757 119.196 119.950 0.005 0.000 2.458 906 F HA 0.554 5.076 4.527 -0.007 0.000 0.336 906 F C 1.876 177.686 175.800 0.016 0.000 1.114 906 F CA -1.032 56.986 58.000 0.029 0.000 0.987 906 F CB 1.186 40.227 39.000 0.069 0.000 1.130 906 F HN -0.309 nan 8.300 nan 0.000 0.458 907 R N 0.769 121.387 120.500 0.197 0.000 2.127 907 R HA 0.168 4.504 4.340 -0.007 0.000 0.217 907 R C 0.817 177.185 176.300 0.114 0.000 1.074 907 R CA 1.595 57.764 56.100 0.115 0.000 0.991 907 R CB -0.866 29.482 30.300 0.079 0.000 0.895 907 R HN 0.723 nan 8.270 nan 0.000 0.450 908 T N -5.690 108.948 114.554 0.139 0.000 2.887 908 T HA 0.436 4.781 4.350 -0.007 0.000 0.292 908 T C 1.073 175.833 174.700 0.100 0.000 1.087 908 T CA 0.040 62.200 62.100 0.100 0.000 1.009 908 T CB 1.712 70.625 68.868 0.074 0.000 1.203 908 T HN -0.087 nan 8.240 nan 0.000 0.518 909 V N 1.129 121.087 119.914 0.073 0.000 2.407 909 V HA -0.127 3.988 4.120 -0.007 0.000 0.248 909 V C 2.956 179.047 176.094 -0.004 0.000 1.055 909 V CA 2.338 64.674 62.300 0.060 0.000 1.049 909 V CB -1.013 30.830 31.823 0.033 0.000 0.662 909 V HN 1.032 nan 8.190 nan 0.000 0.455 910 S N -0.693 115.005 115.700 -0.003 0.000 2.359 910 S HA -0.220 4.245 4.470 -0.007 0.000 0.224 910 S C 2.055 176.624 174.600 -0.051 0.000 1.035 910 S CA 1.642 59.822 58.200 -0.033 0.000 1.018 910 S CB -0.240 62.965 63.200 0.008 0.000 0.876 910 S HN 0.644 nan 8.310 nan 0.000 0.448 911 E N -0.112 120.102 120.200 0.024 0.000 2.051 911 E HA -0.185 4.161 4.350 -0.007 0.000 0.192 911 E C 1.681 178.234 176.600 -0.078 0.000 0.991 911 E CA 1.180 57.629 56.400 0.082 0.000 0.799 911 E CB -0.576 29.280 29.700 0.260 0.000 0.748 911 E HN 0.780 nan 8.360 nan 0.000 0.449 912 W N 2.028 123.013 121.300 -0.525 0.000 2.317 912 W HA -0.191 4.464 4.660 -0.008 0.000 0.318 912 W C 2.033 178.169 176.519 -0.637 0.000 1.227 912 W CA 1.526 58.184 57.345 -1.145 0.000 1.269 912 W CB -0.729 28.168 29.460 -0.939 0.000 1.155 912 W HN -0.024 nan 8.180 nan 0.000 0.484 913 L N 0.287 121.054 121.223 -0.759 0.000 2.141 913 L HA -0.164 4.172 4.340 -0.007 0.000 0.209 913 L C 2.483 179.072 176.870 -0.469 0.000 1.094 913 L CA 1.700 56.038 54.840 -0.838 0.000 0.763 913 L CB -0.833 40.864 42.059 -0.603 0.000 0.908 913 L HN 0.036 nan 8.230 nan 0.000 0.437 914 E N -0.105 119.924 120.200 -0.286 0.000 2.077 914 E HA -0.218 4.128 4.350 -0.007 0.000 0.193 914 E C 2.238 178.753 176.600 -0.142 0.000 0.989 914 E CA 1.556 57.860 56.400 -0.160 0.000 0.800 914 E CB -0.048 29.609 29.700 -0.073 0.000 0.746 914 E HN 0.476 nan 8.360 nan 0.000 0.452 915 S N 0.833 116.446 115.700 -0.146 0.000 2.500 915 S HA -0.111 4.354 4.470 -0.007 0.000 0.239 915 S C 1.724 176.273 174.600 -0.085 0.000 0.989 915 S CA 0.908 59.086 58.200 -0.037 0.000 0.951 915 S CB -0.533 62.742 63.200 0.126 0.000 0.759 915 S HN 0.447 nan 8.310 nan 0.000 0.523 916 I N -3.428 117.014 120.570 -0.213 0.000 4.009 916 I HA 0.472 4.637 4.170 -0.007 0.000 0.331 916 I C -0.096 175.913 176.117 -0.181 0.000 1.462 916 I CA -0.860 60.330 61.300 -0.185 0.000 1.117 916 I CB -0.268 37.578 38.000 -0.257 0.000 1.091 916 I HN -0.035 nan 8.210 nan 0.000 0.410 917 K N 1.462 121.762 120.400 -0.167 0.000 3.071 917 K HA -0.121 4.195 4.320 -0.007 0.000 0.265 917 K C 0.202 176.700 176.600 -0.170 0.000 1.060 917 K CA 0.698 56.900 56.287 -0.141 0.000 0.767 917 K CB -1.115 31.324 32.500 -0.101 0.000 1.241 917 K HN 0.437 nan 8.250 nan 0.000 0.486 918 M N 0.460 119.935 119.600 -0.207 0.000 2.692 918 M HA 0.007 4.482 4.480 -0.007 0.000 0.372 918 M C 1.609 177.861 176.300 -0.080 0.000 1.192 918 M CA 0.226 55.448 55.300 -0.130 0.000 0.928 918 M CB 0.716 33.209 32.600 -0.179 0.000 1.366 918 M HN 0.257 nan 8.290 nan 0.000 0.517 919 Q N 1.003 120.731 119.800 -0.121 0.000 2.291 919 Q HA -0.164 4.172 4.340 -0.007 0.000 0.205 919 Q C 1.395 177.371 176.000 -0.041 0.000 0.970 919 Q CA 1.197 56.946 55.803 -0.089 0.000 0.876 919 Q CB -0.492 28.195 28.738 -0.085 0.000 0.935 919 Q HN 0.679 nan 8.270 nan 0.000 0.455 920 Q N 0.080 119.823 119.800 -0.095 0.000 2.508 920 Q HA -0.155 4.181 4.340 -0.007 0.000 0.214 920 Q C 0.301 176.171 176.000 -0.216 0.000 0.979 920 Q CA 1.054 56.756 55.803 -0.167 0.000 0.911 920 Q CB -0.386 28.197 28.738 -0.258 0.000 0.969 920 Q HN 0.607 nan 8.270 nan 0.000 0.504 921 Y N 0.691 121.013 120.300 0.037 0.000 2.458 921 Y HA 0.150 4.696 4.550 -0.008 0.000 0.256 921 Y C 2.158 178.290 175.900 0.386 0.000 1.159 921 Y CA 0.477 58.640 58.100 0.106 0.000 1.261 921 Y CB 0.630 39.112 38.460 0.037 0.000 1.119 921 Y HN 0.087 nan 8.280 nan 0.000 0.524 922 T N -0.171 114.596 114.554 0.355 0.000 2.665 922 T HA -0.220 4.125 4.350 -0.007 0.000 0.268 922 T C 1.732 176.648 174.700 0.360 0.000 1.035 922 T CA 1.704 63.986 62.100 0.304 0.000 1.151 922 T CB -0.050 68.894 68.868 0.126 0.000 0.862 922 T HN 0.265 nan 8.240 nan 0.000 0.438 923 E N 0.453 120.829 120.200 0.294 0.000 2.110 923 E HA -0.118 4.228 4.350 -0.007 0.000 0.193 923 E C 2.133 178.852 176.600 0.199 0.000 0.988 923 E CA 1.172 57.688 56.400 0.192 0.000 0.804 923 E CB -0.353 29.390 29.700 0.072 0.000 0.745 923 E HN 0.656 nan 8.360 nan 0.000 0.458 924 H N -0.587 118.599 119.070 0.194 0.000 2.352 924 H HA -0.087 4.464 4.556 -0.008 0.000 0.299 924 H C 1.915 177.304 175.328 0.102 0.000 1.097 924 H CA 1.487 57.610 56.048 0.125 0.000 1.311 924 H CB -0.560 29.277 29.762 0.125 0.000 1.377 924 H HN 0.138 nan 8.280 nan 0.000 0.504 925 F N -0.052 120.088 119.950 0.316 0.000 2.069 925 F HA -0.246 4.277 4.527 -0.008 0.000 0.298 925 F C 2.473 178.437 175.800 0.274 0.000 1.113 925 F CA 1.128 59.311 58.000 0.304 0.000 1.214 925 F CB -0.270 38.884 39.000 0.256 0.000 0.978 925 F HN 0.112 nan 8.300 nan 0.000 0.474 926 M N -0.295 119.528 119.600 0.371 0.000 2.132 926 M HA -0.124 4.351 4.480 -0.007 0.000 0.263 926 M C 2.518 178.902 176.300 0.140 0.000 1.065 926 M CA 1.627 57.063 55.300 0.225 0.000 1.122 926 M CB -1.710 30.988 32.600 0.164 0.000 1.365 926 M HN 0.204 nan 8.290 nan 0.000 0.411 927 A N 0.061 122.949 122.820 0.114 0.000 2.019 927 A HA 0.084 4.400 4.320 -0.007 0.000 0.219 927 A C 2.197 179.809 177.584 0.046 0.000 1.164 927 A CA 1.736 53.804 52.037 0.052 0.000 0.644 927 A CB -0.639 18.365 19.000 0.008 0.000 0.805 927 A HN 0.496 nan 8.150 nan 0.000 0.449 928 A N -2.052 120.823 122.820 0.091 0.000 2.251 928 A HA 0.436 4.752 4.320 -0.007 0.000 0.209 928 A C 1.683 179.206 177.584 -0.101 0.000 1.187 928 A CA 1.100 53.167 52.037 0.051 0.000 0.823 928 A CB -0.720 18.391 19.000 0.185 0.000 0.846 928 A HN 1.814 nan 8.150 nan 0.000 0.486 929 G N -2.023 106.747 108.800 -0.051 0.000 2.157 929 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.239 929 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.239 929 G C 0.020 174.816 174.900 -0.173 0.000 0.982 929 G CA 0.234 45.257 45.100 -0.128 0.000 0.650 929 G HN 0.494 nan 8.290 nan 0.000 0.527 930 Y N 2.074 122.460 120.300 0.144 0.000 2.735 930 Y HA 0.368 4.921 4.550 0.004 0.000 0.354 930 Y C 2.065 178.082 175.900 0.195 0.000 1.288 930 Y CA 0.534 58.756 58.100 0.202 0.000 1.836 930 Y CB 0.204 38.882 38.460 0.364 0.000 1.920 930 Y HN 0.285 nan 8.280 nan 0.000 0.438 931 T N -2.460 112.216 114.554 0.204 0.000 3.086 931 T HA 0.588 4.933 4.350 -0.007 0.000 0.250 931 T C 0.520 175.293 174.700 0.121 0.000 1.074 931 T CA 0.085 62.276 62.100 0.151 0.000 0.988 931 T CB 0.175 69.098 68.868 0.092 0.000 0.988 931 T HN 0.337 nan 8.240 nan 0.000 0.530 932 A N 0.504 123.400 122.820 0.128 0.000 2.539 932 A HA 0.705 5.021 4.320 -0.007 0.000 0.296 932 A C 0.758 178.390 177.584 0.079 0.000 1.073 932 A CA -0.764 51.325 52.037 0.087 0.000 0.700 932 A CB 0.732 19.770 19.000 0.062 0.000 1.296 932 A HN 0.043 nan 8.150 nan 0.000 0.405 933 I N 0.960 121.551 120.570 0.034 0.000 2.248 933 I HA -0.251 3.915 4.170 -0.007 0.000 0.248 933 I C 2.378 178.472 176.117 -0.039 0.000 1.107 933 I CA 2.417 63.697 61.300 -0.033 0.000 1.373 933 I CB -0.982 37.005 38.000 -0.022 0.000 1.055 933 I HN 0.970 nan 8.210 nan 0.000 0.418 934 E N 0.586 120.787 120.200 0.001 0.000 2.409 934 E HA -0.203 4.142 4.350 -0.007 0.000 0.198 934 E C 1.797 178.419 176.600 0.036 0.000 1.024 934 E CA 0.882 57.284 56.400 0.003 0.000 0.861 934 E CB -0.181 29.525 29.700 0.010 0.000 0.788 934 E HN 0.456 nan 8.360 nan 0.000 0.521 935 K N 0.784 121.236 120.400 0.087 0.000 2.242 935 K HA 0.004 4.320 4.320 -0.007 0.000 0.200 935 K C 2.340 179.106 176.600 0.277 0.000 1.050 935 K CA 0.864 57.266 56.287 0.191 0.000 0.981 935 K CB 0.326 32.962 32.500 0.227 0.000 0.795 935 K HN 0.154 nan 8.250 nan 0.000 0.477 936 V N -1.205 118.788 119.914 0.131 0.000 2.548 936 V HA -0.113 4.002 4.120 -0.007 0.000 0.249 936 V C 1.867 177.889 176.094 -0.119 0.000 1.055 936 V CA 1.199 63.481 62.300 -0.031 0.000 1.065 936 V CB -0.366 31.352 31.823 -0.174 0.000 0.681 936 V HN -0.022 nan 8.190 nan 0.000 0.462 937 V N 1.611 121.447 119.914 -0.130 0.000 2.688 937 V HA -0.233 3.882 4.120 -0.007 0.000 0.256 937 V C 2.780 178.844 176.094 -0.049 0.000 1.084 937 V CA 2.493 64.717 62.300 -0.126 0.000 1.103 937 V CB -0.695 31.062 31.823 -0.109 0.000 0.688 937 V HN 0.844 nan 8.190 nan 0.000 0.480 938 Q N 0.536 120.345 119.800 0.014 0.000 2.403 938 Q HA 0.010 4.346 4.340 -0.007 0.000 0.203 938 Q C 0.887 176.922 176.000 0.058 0.000 0.932 938 Q CA 0.197 56.029 55.803 0.048 0.000 0.945 938 Q CB 0.055 28.845 28.738 0.086 0.000 1.045 938 Q HN 0.769 nan 8.270 nan 0.000 0.511 939 M N 0.742 120.353 119.600 0.020 0.000 2.291 939 M HA 0.438 4.914 4.480 -0.007 0.000 0.324 939 M C -0.026 176.270 176.300 -0.006 0.000 1.148 939 M CA -0.442 54.859 55.300 0.002 0.000 1.104 939 M CB 1.269 33.771 32.600 -0.163 0.000 1.483 939 M HN -0.081 nan 8.290 nan 0.000 0.467 940 T N -1.716 112.841 114.554 0.006 0.000 2.923 940 T HA 0.359 4.704 4.350 -0.007 0.000 0.281 940 T C 0.830 175.528 174.700 -0.003 0.000 0.995 940 T CA -0.877 61.227 62.100 0.006 0.000 0.985 940 T CB 0.782 69.659 68.868 0.015 0.000 1.114 940 T HN 0.709 nan 8.240 nan 0.000 0.548 941 N N 0.743 119.446 118.700 0.005 0.000 2.166 941 N HA -0.142 4.593 4.740 -0.007 0.000 0.186 941 N C 1.464 176.968 175.510 -0.011 0.000 1.019 941 N CA 1.033 54.084 53.050 0.002 0.000 0.856 941 N CB -0.487 38.007 38.487 0.012 0.000 0.993 941 N HN 0.692 nan 8.380 nan 0.000 0.426 942 D N 1.560 121.958 120.400 -0.004 0.000 2.149 942 D HA -0.170 4.465 4.640 -0.007 0.000 0.194 942 D C 0.891 177.186 176.300 -0.009 0.000 1.001 942 D CA 1.066 55.064 54.000 -0.003 0.000 0.849 942 D CB 0.016 40.821 40.800 0.008 0.000 0.939 942 D HN 0.197 nan 8.370 nan 0.000 0.449 943 D N -0.046 120.347 120.400 -0.011 0.000 2.149 943 D HA -0.078 4.557 4.640 -0.007 0.000 0.201 943 D C 2.379 178.621 176.300 -0.097 0.000 0.972 943 D CA 0.246 54.234 54.000 -0.020 0.000 0.835 943 D CB -0.147 40.650 40.800 -0.004 0.000 0.966 943 D HN 0.380 nan 8.370 nan 0.000 0.476 944 I N 0.984 121.485 120.570 -0.115 0.000 2.151 944 I HA -0.319 3.847 4.170 -0.007 0.000 0.243 944 I C 2.626 178.648 176.117 -0.157 0.000 1.080 944 I CA 1.190 62.390 61.300 -0.167 0.000 1.339 944 I CB -0.233 37.712 38.000 -0.092 0.000 1.039 944 I HN -0.083 nan 8.210 nan 0.000 0.409 945 K N 0.434 120.781 120.400 -0.089 0.000 2.002 945 K HA -0.163 4.153 4.320 -0.007 0.000 0.209 945 K C 2.504 179.078 176.600 -0.042 0.000 1.048 945 K CA 1.657 57.907 56.287 -0.062 0.000 0.930 945 K CB -0.512 31.967 32.500 -0.035 0.000 0.714 945 K HN 0.271 nan 8.250 nan 0.000 0.438 946 R N 0.406 120.889 120.500 -0.029 0.000 2.119 946 R HA -0.080 4.255 4.340 -0.007 0.000 0.246 946 R C 2.406 178.708 176.300 0.004 0.000 1.146 946 R CA 1.860 57.959 56.100 -0.002 0.000 0.962 946 R CB -1.219 29.092 30.300 0.019 0.000 0.863 946 R HN 0.854 nan 8.270 nan 0.000 0.442 947 I N -2.872 117.678 120.570 -0.033 0.000 3.564 947 I HA 0.374 4.540 4.170 -0.007 0.000 0.294 947 I C 1.273 177.431 176.117 0.068 0.000 1.289 947 I CA 1.013 62.303 61.300 -0.016 0.000 1.325 947 I CB 0.183 38.102 38.000 -0.134 0.000 1.039 947 I HN 0.343 nan 8.210 nan 0.000 0.474 948 G N 1.142 109.970 108.800 0.046 0.000 2.135 948 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.183 948 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.183 948 G C -0.040 174.907 174.900 0.078 0.000 1.004 948 G CA -0.098 45.082 45.100 0.133 0.000 0.677 948 G HN 0.243 nan 8.290 nan 0.000 0.512 949 V N 0.931 120.786 119.914 -0.099 0.000 2.356 949 V HA 0.369 4.485 4.120 -0.007 0.000 0.258 949 V C 1.436 177.475 176.094 -0.091 0.000 1.065 949 V CA 0.229 62.401 62.300 -0.213 0.000 0.935 949 V CB 0.713 32.246 31.823 -0.484 0.000 1.061 949 V HN 0.462 nan 8.190 nan 0.000 0.484 950 R N 3.028 123.518 120.500 -0.017 0.000 2.225 950 R HA 0.337 4.673 4.340 -0.007 0.000 0.194 950 R C 0.325 176.595 176.300 -0.050 0.000 0.957 950 R CA -0.110 55.976 56.100 -0.023 0.000 1.042 950 R CB 0.246 30.547 30.300 0.001 0.000 1.004 950 R HN 0.472 nan 8.270 nan 0.000 0.509 951 L N 3.002 124.174 121.223 -0.083 0.000 2.462 951 L HA 0.068 4.404 4.340 -0.007 0.000 0.272 951 L C -1.577 175.224 176.870 -0.115 0.000 1.166 951 L CA -1.475 53.257 54.840 -0.180 0.000 0.880 951 L CB 0.735 42.492 42.059 -0.504 0.000 1.142 951 L HN -0.120 nan 8.230 nan 0.000 0.473 952 P HA -0.153 nan 4.420 nan 0.000 0.214 952 P C 1.473 178.775 177.300 0.005 0.000 1.163 952 P CA 1.334 64.415 63.100 -0.032 0.000 0.883 952 P CB 0.152 31.833 31.700 -0.031 0.000 0.788 953 G N -0.722 108.094 108.800 0.026 0.000 2.469 953 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.219 953 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.219 953 G C 1.263 176.286 174.900 0.205 0.000 1.150 953 G CA 1.117 46.283 45.100 0.111 0.000 0.763 953 G HN 0.303 nan 8.290 nan 0.000 0.561 954 H N 0.208 119.269 119.070 -0.015 0.000 2.353 954 H HA 0.005 4.557 4.556 -0.008 0.000 0.300 954 H C 2.810 178.074 175.328 -0.107 0.000 1.090 954 H CA 1.458 57.479 56.048 -0.045 0.000 1.327 954 H CB -0.507 29.246 29.762 -0.014 0.000 1.383 954 H HN 0.453 nan 8.280 nan 0.000 0.508 955 Q N 0.654 120.475 119.800 0.034 0.000 2.030 955 Q HA -0.141 4.195 4.340 -0.007 0.000 0.204 955 Q C 2.184 178.194 176.000 0.016 0.000 0.986 955 Q CA 1.555 57.347 55.803 -0.019 0.000 0.843 955 Q CB -0.015 28.708 28.738 -0.025 0.000 0.904 955 Q HN 0.410 nan 8.270 nan 0.000 0.420 956 K N 0.269 120.686 120.400 0.028 0.000 2.032 956 K HA -0.201 4.115 4.320 -0.007 0.000 0.209 956 K C 2.162 178.805 176.600 0.072 0.000 1.048 956 K CA 1.324 57.633 56.287 0.037 0.000 0.927 956 K CB -0.151 32.350 32.500 0.002 0.000 0.712 956 K HN -0.013 nan 8.250 nan 0.000 0.441 957 R N 1.356 121.888 120.500 0.052 0.000 2.083 957 R HA -0.104 4.232 4.340 -0.007 0.000 0.237 957 R C 2.002 178.351 176.300 0.080 0.000 1.137 957 R CA 1.446 57.582 56.100 0.059 0.000 0.951 957 R CB -0.280 30.013 30.300 -0.010 0.000 0.851 957 R HN 0.173 nan 8.270 nan 0.000 0.434 958 I N -0.109 120.481 120.570 0.033 0.000 2.286 958 I HA -0.139 4.026 4.170 -0.007 0.000 0.245 958 I C 2.388 178.613 176.117 0.180 0.000 1.104 958 I CA 1.065 62.401 61.300 0.059 0.000 1.397 958 I CB -0.440 37.556 38.000 -0.007 0.000 1.072 958 I HN 0.305 nan 8.210 nan 0.000 0.417 959 A N 0.294 123.198 122.820 0.140 0.000 1.902 959 A HA -0.279 4.037 4.320 -0.007 0.000 0.217 959 A C 2.304 180.004 177.584 0.193 0.000 1.181 959 A CA 1.567 53.690 52.037 0.143 0.000 0.623 959 A CB -0.967 18.094 19.000 0.102 0.000 0.818 959 A HN 0.475 nan 8.150 nan 0.000 0.443 960 Y N 0.725 121.062 120.300 0.061 0.000 2.114 960 Y HA -0.167 4.379 4.550 -0.007 0.000 0.284 960 Y C 3.008 178.964 175.900 0.094 0.000 1.143 960 Y CA 1.433 59.569 58.100 0.060 0.000 1.135 960 Y CB -0.795 37.691 38.460 0.044 0.000 0.980 960 Y HN 0.335 nan 8.280 nan 0.000 0.499 961 S N -0.038 115.741 115.700 0.132 0.000 2.370 961 S HA -0.199 4.267 4.470 -0.007 0.000 0.226 961 S C 2.233 176.921 174.600 0.147 0.000 1.033 961 S CA 1.439 59.726 58.200 0.144 0.000 1.011 961 S CB -0.755 62.632 63.200 0.311 0.000 0.852 961 S HN 0.556 nan 8.310 nan 0.000 0.457 962 L N 0.862 122.204 121.223 0.198 0.000 2.042 962 L HA -0.103 4.233 4.340 -0.007 0.000 0.210 962 L C 2.464 179.303 176.870 -0.051 0.000 1.076 962 L CA 1.550 56.404 54.840 0.023 0.000 0.749 962 L CB -0.569 41.536 42.059 0.076 0.000 0.893 962 L HN 0.419 nan 8.230 nan 0.000 0.432 963 L N 0.370 121.577 121.223 -0.027 0.000 2.042 963 L HA -0.124 4.211 4.340 -0.007 0.000 0.210 963 L C 2.377 179.189 176.870 -0.097 0.000 1.076 963 L CA 2.329 57.138 54.840 -0.052 0.000 0.749 963 L CB -1.613 40.432 42.059 -0.022 0.000 0.893 963 L HN 0.214 nan 8.230 nan 0.000 0.432 964 G N -0.432 108.281 108.800 -0.146 0.000 2.418 964 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.217 964 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.217 964 G C 1.663 176.512 174.900 -0.085 0.000 1.158 964 G CA 0.992 46.016 45.100 -0.126 0.000 0.771 964 G HN 0.462 nan 8.290 nan 0.000 0.545 965 L N -0.058 121.100 121.223 -0.108 0.000 2.042 965 L HA -0.087 4.249 4.340 -0.007 0.000 0.210 965 L C 2.978 179.776 176.870 -0.121 0.000 1.076 965 L CA 1.339 56.092 54.840 -0.145 0.000 0.749 965 L CB -0.344 41.519 42.059 -0.328 0.000 0.893 965 L HN 0.190 nan 8.230 nan 0.000 0.432 966 K N -0.401 119.933 120.400 -0.111 0.000 2.097 966 K HA -0.185 4.131 4.320 -0.007 0.000 0.205 966 K C 1.703 178.268 176.600 -0.059 0.000 1.050 966 K CA 1.303 57.541 56.287 -0.082 0.000 0.938 966 K CB -0.174 32.287 32.500 -0.066 0.000 0.718 966 K HN 0.170 nan 8.250 nan 0.000 0.442 967 D N 1.401 121.767 120.400 -0.057 0.000 2.219 967 D HA -0.144 4.491 4.640 -0.007 0.000 0.205 967 D C 1.754 178.029 176.300 -0.041 0.000 0.970 967 D CA 1.042 55.016 54.000 -0.044 0.000 0.851 967 D CB 0.241 41.014 40.800 -0.045 0.000 0.943 967 D HN 0.347 nan 8.370 nan 0.000 0.488 968 Q N -0.889 118.882 119.800 -0.048 0.000 2.356 968 Q HA 0.096 4.432 4.340 -0.007 0.000 0.205 968 Q C 1.491 177.466 176.000 -0.043 0.000 0.901 968 Q CA 0.277 56.054 55.803 -0.043 0.000 0.938 968 Q CB 0.670 29.382 28.738 -0.043 0.000 1.081 968 Q HN 0.122 nan 8.270 nan 0.000 0.517 969 V N 0.463 120.349 119.914 -0.047 0.000 3.307 969 V HA 0.134 4.250 4.120 -0.007 0.000 0.244 969 V C 0.338 176.411 176.094 -0.034 0.000 1.196 969 V CA 0.275 62.549 62.300 -0.044 0.000 1.132 969 V CB 0.503 32.293 31.823 -0.056 0.000 0.875 969 V HN 0.327 nan 8.190 nan 0.000 0.468 970 N N 0.000 118.680 118.700 -0.033 0.000 0.000 970 N HA 0.000 4.736 4.740 -0.007 0.000 0.000 970 N CA 0.000 53.035 53.050 -0.024 0.000 0.000 970 N CB 0.000 38.474 38.487 -0.022 0.000 0.000 970 N HN 0.000 nan 8.380 nan 0.000 0.000