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 1wnc_1_A DATA FIRST_RESID 902 DATA SEQUENCE QKQIANQFNK AISQIQESLT TTSTALGKLQ DVVNQNAQAL NTLVKQXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XINASVVNIQ EEIDRLNEVA KNLN 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 902 Q HA 0.000 nan 4.340 nan 0.000 0.214 902 Q C 0.000 176.008 176.000 0.013 0.000 1.003 902 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 902 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 903 K N 0.940 121.349 120.400 0.014 0.000 2.057 903 K HA -0.132 4.188 4.320 0.000 0.000 0.207 903 K C 1.642 178.257 176.600 0.024 0.000 1.049 903 K CA 1.779 58.077 56.287 0.019 0.000 0.931 903 K CB 0.027 32.536 32.500 0.015 0.000 0.714 903 K HN 0.297 nan 8.250 nan 0.000 0.440 904 Q N 0.261 120.072 119.800 0.019 0.000 2.488 904 Q HA -0.036 4.304 4.340 0.000 0.000 0.211 904 Q C 1.687 177.702 176.000 0.025 0.000 0.967 904 Q CA 0.131 55.947 55.803 0.021 0.000 0.926 904 Q CB 0.212 28.959 28.738 0.015 0.000 0.992 904 Q HN 0.360 nan 8.270 nan 0.000 0.506 905 I N -0.253 120.331 120.570 0.023 0.000 2.130 905 I HA -0.175 3.995 4.170 0.000 0.000 0.234 905 I C 1.903 178.041 176.117 0.036 0.000 1.067 905 I CA 1.311 62.623 61.300 0.019 0.000 1.339 905 I CB -1.113 36.891 38.000 0.007 0.000 1.073 905 I HN 0.120 nan 8.210 nan 0.000 0.405 906 A N 0.499 123.351 122.820 0.053 0.000 2.275 906 A HA -0.042 4.278 4.320 0.000 0.000 0.212 906 A C 1.825 179.504 177.584 0.159 0.000 1.201 906 A CA 0.263 52.369 52.037 0.115 0.000 0.843 906 A CB -0.689 18.382 19.000 0.118 0.000 0.873 906 A HN 0.432 nan 8.150 nan 0.000 0.492 907 N N 0.886 119.641 118.700 0.092 0.000 2.061 907 N HA -0.227 4.513 4.740 0.000 0.000 0.193 907 N C 1.717 177.273 175.510 0.076 0.000 1.030 907 N CA 2.038 55.129 53.050 0.069 0.000 0.856 907 N CB -0.178 38.335 38.487 0.043 0.000 1.023 907 N HN 0.506 nan 8.380 nan 0.000 0.424 908 Q N -0.329 119.523 119.800 0.087 0.000 2.077 908 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 908 Q C 1.909 177.983 176.000 0.124 0.000 0.989 908 Q CA 0.978 56.833 55.803 0.086 0.000 0.853 908 Q CB -0.931 27.860 28.738 0.088 0.000 0.907 908 Q HN 0.430 nan 8.270 nan 0.000 0.418 909 F N 2.896 122.846 119.950 -0.000 0.000 2.008 909 F HA -0.301 4.226 4.527 -0.000 0.000 0.297 909 F C 2.006 177.806 175.800 -0.000 0.000 1.156 909 F CA 1.736 59.736 58.000 -0.000 0.000 1.191 909 F CB -0.831 38.169 39.000 -0.000 0.000 0.955 909 F HN 0.109 nan 8.300 nan 0.000 0.497 910 N N 0.873 119.492 118.700 -0.134 0.000 2.027 910 N HA -0.253 4.487 4.740 0.000 0.000 0.200 910 N C 1.839 177.246 175.510 -0.171 0.000 1.042 910 N CA 2.109 55.030 53.050 -0.216 0.000 0.871 910 N CB -0.768 37.676 38.487 -0.072 0.000 1.063 910 N HN 0.392 nan 8.380 nan 0.000 0.438 911 K N 0.657 121.013 120.400 -0.074 0.000 2.228 911 K HA -0.117 4.203 4.320 0.000 0.000 0.205 911 K C 2.006 178.567 176.600 -0.064 0.000 1.045 911 K CA 1.258 57.515 56.287 -0.051 0.000 0.931 911 K CB -0.132 32.360 32.500 -0.014 0.000 0.727 911 K HN 0.230 nan 8.250 nan 0.000 0.458 912 A N 1.291 124.062 122.820 -0.081 0.000 1.840 912 A HA -0.123 4.197 4.320 0.000 0.000 0.214 912 A C 2.054 179.568 177.584 -0.116 0.000 1.198 912 A CA 1.034 53.032 52.037 -0.065 0.000 0.608 912 A CB -0.455 18.541 19.000 -0.005 0.000 0.839 912 A HN 0.085 nan 8.150 nan 0.000 0.443 913 I N 0.260 120.685 120.570 -0.242 0.000 2.194 913 I HA -0.250 3.920 4.170 0.000 0.000 0.246 913 I C 2.731 178.766 176.117 -0.136 0.000 1.093 913 I CA 1.748 62.913 61.300 -0.225 0.000 1.355 913 I CB -0.570 37.208 38.000 -0.371 0.000 1.046 913 I HN 0.405 nan 8.210 nan 0.000 0.413 914 S N 0.038 115.663 115.700 -0.126 0.000 2.492 914 S HA -0.367 4.103 4.470 0.000 0.000 0.234 914 S C 2.037 176.604 174.600 -0.057 0.000 1.050 914 S CA 2.250 60.403 58.200 -0.079 0.000 1.203 914 S CB -0.594 62.567 63.200 -0.064 0.000 1.161 914 S HN 0.544 nan 8.310 nan 0.000 0.417 915 Q N 0.751 120.524 119.800 -0.045 0.000 2.105 915 Q HA -0.252 4.088 4.340 0.000 0.000 0.217 915 Q C 2.231 178.214 176.000 -0.028 0.000 1.029 915 Q CA 2.575 58.360 55.803 -0.030 0.000 0.899 915 Q CB -0.991 27.733 28.738 -0.023 0.000 1.000 915 Q HN 0.832 nan 8.270 nan 0.000 0.414 916 I N 0.197 120.749 120.570 -0.031 0.000 2.300 916 I HA -0.345 3.825 4.170 0.000 0.000 0.252 916 I C 2.320 178.423 176.117 -0.024 0.000 1.119 916 I CA 1.603 62.889 61.300 -0.024 0.000 1.384 916 I CB -0.818 37.167 38.000 -0.025 0.000 1.062 916 I HN 0.292 nan 8.210 nan 0.000 0.426 917 Q N 1.323 121.104 119.800 -0.032 0.000 2.016 917 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 917 Q C 1.637 177.624 176.000 -0.021 0.000 0.978 917 Q CA 1.452 57.238 55.803 -0.029 0.000 0.833 917 Q CB -0.274 28.442 28.738 -0.037 0.000 0.895 917 Q HN 0.486 nan 8.270 nan 0.000 0.427 918 E N 0.364 120.551 120.200 -0.022 0.000 2.651 918 E HA -0.023 4.327 4.350 0.000 0.000 0.236 918 E C 0.090 176.682 176.600 -0.013 0.000 1.422 918 E CA 0.038 56.428 56.400 -0.017 0.000 1.534 918 E CB 0.027 29.717 29.700 -0.017 0.000 1.381 918 E HN 0.132 nan 8.360 nan 0.000 0.435 919 S N -1.113 114.580 115.700 -0.012 0.000 3.472 919 S HA 0.111 4.581 4.470 0.000 0.000 0.247 919 S C 1.353 175.948 174.600 -0.008 0.000 1.084 919 S CA -0.250 57.945 58.200 -0.009 0.000 0.795 919 S CB -0.023 63.172 63.200 -0.009 0.000 0.892 919 S HN 0.266 nan 8.310 nan 0.000 0.513 920 L N 2.136 123.354 121.223 -0.008 0.000 2.191 920 L HA -0.063 4.277 4.340 0.000 0.000 0.212 920 L C 2.389 179.255 176.870 -0.007 0.000 1.103 920 L CA 1.135 55.971 54.840 -0.007 0.000 0.769 920 L CB -1.249 40.806 42.059 -0.007 0.000 0.908 920 L HN 0.292 nan 8.230 nan 0.000 0.438 921 T N -0.678 113.871 114.554 -0.008 0.000 2.545 921 T HA -0.210 4.140 4.350 0.000 0.000 0.261 921 T C 1.945 176.641 174.700 -0.006 0.000 1.097 921 T CA 2.170 64.265 62.100 -0.008 0.000 1.189 921 T CB -0.511 68.352 68.868 -0.010 0.000 0.863 921 T HN 0.338 nan 8.240 nan 0.000 0.405 922 T N 2.095 116.645 114.554 -0.007 0.000 2.620 922 T HA -0.204 4.146 4.350 0.000 0.000 0.267 922 T C 2.222 176.919 174.700 -0.004 0.000 1.044 922 T CA 2.074 64.171 62.100 -0.005 0.000 1.161 922 T CB -1.128 67.736 68.868 -0.005 0.000 0.862 922 T HN 0.432 nan 8.240 nan 0.000 0.438 923 T N 1.975 116.526 114.554 -0.004 0.000 2.685 923 T HA -0.174 4.176 4.350 0.000 0.000 0.268 923 T C 2.449 177.147 174.700 -0.003 0.000 1.034 923 T CA 1.864 63.962 62.100 -0.003 0.000 1.149 923 T CB -0.511 68.356 68.868 -0.003 0.000 0.860 923 T HN 0.673 nan 8.240 nan 0.000 0.449 924 S N 0.888 116.586 115.700 -0.003 0.000 2.406 924 S HA -0.077 4.393 4.470 0.000 0.000 0.224 924 S C 2.150 176.748 174.600 -0.003 0.000 1.030 924 S CA 1.179 59.377 58.200 -0.003 0.000 0.958 924 S CB -0.909 62.288 63.200 -0.004 0.000 0.811 924 S HN 0.452 nan 8.310 nan 0.000 0.489 925 T N 2.410 116.962 114.554 -0.004 0.000 2.897 925 T HA 0.098 4.448 4.350 0.000 0.000 0.271 925 T C 1.989 176.688 174.700 -0.003 0.000 1.084 925 T CA 1.281 63.379 62.100 -0.003 0.000 1.123 925 T CB -0.581 68.284 68.868 -0.004 0.000 0.865 925 T HN 0.638 nan 8.240 nan 0.000 0.496 926 A N 1.175 123.993 122.820 -0.003 0.000 1.850 926 A HA 0.217 4.537 4.320 0.000 0.000 0.212 926 A C 2.238 179.821 177.584 -0.002 0.000 1.208 926 A CA 0.620 52.656 52.037 -0.002 0.000 0.609 926 A CB -0.805 18.194 19.000 -0.002 0.000 0.860 926 A HN 0.394 nan 8.150 nan 0.000 0.448 927 L N 0.010 121.232 121.223 -0.002 0.000 2.013 927 L HA -0.199 4.141 4.340 0.000 0.000 0.212 927 L C 2.836 179.705 176.870 -0.001 0.000 1.073 927 L CA 1.433 56.272 54.840 -0.001 0.000 0.753 927 L CB -0.904 41.154 42.059 -0.001 0.000 0.890 927 L HN 0.499 nan 8.230 nan 0.000 0.432 928 G N -0.107 108.692 108.800 -0.002 0.000 2.505 928 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 928 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 928 G C 1.648 176.548 174.900 -0.001 0.000 1.145 928 G CA 1.156 46.255 45.100 -0.001 0.000 0.761 928 G HN 0.376 nan 8.290 nan 0.000 0.571 929 K N -0.216 120.183 120.400 -0.001 0.000 1.984 929 K HA 0.108 4.428 4.320 0.000 0.000 0.209 929 K C 2.490 179.090 176.600 -0.001 0.000 1.046 929 K CA 0.890 57.176 56.287 -0.001 0.000 0.934 929 K CB -0.494 32.005 32.500 -0.001 0.000 0.717 929 K HN 0.284 nan 8.250 nan 0.000 0.438 930 L N 1.666 122.888 121.223 -0.001 0.000 2.127 930 L HA -0.261 4.079 4.340 0.000 0.000 0.211 930 L C 2.815 179.685 176.870 -0.001 0.000 1.089 930 L CA 1.297 56.136 54.840 -0.001 0.000 0.757 930 L CB -0.159 41.899 42.059 -0.001 0.000 0.899 930 L HN 0.313 nan 8.230 nan 0.000 0.434 931 Q N -0.540 119.260 119.800 -0.001 0.000 2.084 931 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 931 Q C 1.577 177.576 176.000 -0.001 0.000 0.978 931 Q CA 1.888 57.691 55.803 -0.001 0.000 0.844 931 Q CB 0.053 28.791 28.738 -0.001 0.000 0.898 931 Q HN 0.524 nan 8.270 nan 0.000 0.426 932 D N -0.671 119.728 120.400 -0.001 0.000 2.312 932 D HA -0.074 4.566 4.640 0.000 0.000 0.211 932 D C 1.552 177.851 176.300 -0.001 0.000 0.964 932 D CA 0.722 54.721 54.000 -0.001 0.000 0.877 932 D CB 0.526 41.326 40.800 -0.001 0.000 0.924 932 D HN 0.173 nan 8.370 nan 0.000 0.515 933 V N 0.168 120.081 119.914 -0.001 0.000 3.125 933 V HA -0.066 4.054 4.120 0.000 0.000 0.249 933 V C 2.466 178.559 176.094 -0.000 0.000 1.113 933 V CA 0.339 62.639 62.300 -0.001 0.000 1.106 933 V CB 0.572 32.395 31.823 -0.001 0.000 0.768 933 V HN -0.016 nan 8.190 nan 0.000 0.468 934 V N 0.842 120.756 119.914 -0.000 0.000 2.490 934 V HA -0.207 3.913 4.120 0.000 0.000 0.250 934 V C 2.325 178.419 176.094 -0.000 0.000 1.061 934 V CA 1.940 64.240 62.300 -0.000 0.000 1.064 934 V CB -0.703 31.120 31.823 -0.000 0.000 0.670 934 V HN 0.566 nan 8.190 nan 0.000 0.461 935 N N -0.253 118.447 118.700 -0.000 0.000 2.135 935 N HA -0.161 4.579 4.740 0.000 0.000 0.186 935 N C 1.985 177.495 175.510 -0.000 0.000 1.027 935 N CA 1.227 54.277 53.050 -0.000 0.000 0.849 935 N CB -0.272 38.215 38.487 -0.000 0.000 1.002 935 N HN 0.442 nan 8.380 nan 0.000 0.425 936 Q N 1.986 121.786 119.800 -0.000 0.000 1.998 936 Q HA -0.169 4.171 4.340 0.000 0.000 0.209 936 Q C 1.090 177.089 176.000 -0.000 0.000 1.002 936 Q CA 1.807 57.609 55.803 -0.000 0.000 0.858 936 Q CB -0.729 28.009 28.738 -0.000 0.000 0.932 936 Q HN 0.262 nan 8.270 nan 0.000 0.416 937 N N 0.606 119.306 118.700 -0.000 0.000 2.417 937 N HA -0.141 4.599 4.740 0.000 0.000 0.187 937 N C 1.442 176.952 175.510 -0.000 0.000 1.027 937 N CA 1.392 54.442 53.050 -0.000 0.000 0.891 937 N CB -0.466 38.021 38.487 -0.000 0.000 0.956 937 N HN 0.423 nan 8.380 nan 0.000 0.442 938 A N 0.906 123.725 122.820 -0.000 0.000 1.872 938 A HA -0.125 4.195 4.320 0.000 0.000 0.214 938 A C 2.084 179.668 177.584 -0.000 0.000 1.187 938 A CA 0.865 52.902 52.037 -0.000 0.000 0.614 938 A CB -0.303 18.697 19.000 -0.000 0.000 0.826 938 A HN 0.169 nan 8.150 nan 0.000 0.442 939 Q N 0.124 119.924 119.800 -0.000 0.000 2.014 939 Q HA -0.234 4.106 4.340 0.000 0.000 0.207 939 Q C 2.436 178.436 176.000 -0.000 0.000 0.993 939 Q CA 1.777 57.580 55.803 -0.000 0.000 0.850 939 Q CB -1.023 27.715 28.738 -0.000 0.000 0.916 939 Q HN 0.601 nan 8.270 nan 0.000 0.417 940 A N 1.686 124.506 122.820 -0.000 0.000 1.869 940 A HA -0.225 4.095 4.320 0.000 0.000 0.218 940 A C 2.170 179.754 177.584 -0.000 0.000 1.203 940 A CA 1.784 53.821 52.037 -0.000 0.000 0.638 940 A CB -1.078 17.922 19.000 -0.000 0.000 0.831 940 A HN 0.329 nan 8.150 nan 0.000 0.450 941 L N 0.376 121.599 121.223 -0.000 0.000 1.952 941 L HA -0.326 4.014 4.340 0.000 0.000 0.236 941 L C 1.814 178.684 176.870 -0.000 0.000 1.092 941 L CA 2.923 57.763 54.840 -0.000 0.000 0.817 941 L CB -1.398 40.660 42.059 -0.000 0.000 0.907 941 L HN 0.624 nan 8.230 nan 0.000 0.438 942 N N -1.459 117.241 118.700 -0.000 0.000 2.247 942 N HA -0.324 4.416 4.740 0.000 0.000 0.187 942 N C 1.141 176.651 175.510 -0.000 0.000 0.885 942 N CA 2.329 55.379 53.050 -0.000 0.000 0.910 942 N CB -0.793 37.694 38.487 -0.000 0.000 1.055 942 N HN 0.599 nan 8.380 nan 0.000 0.813 943 T N 0.307 114.861 114.554 -0.000 0.000 3.582 943 T HA 0.003 4.353 4.350 0.000 0.000 0.261 943 T C 1.004 175.704 174.700 -0.000 0.000 1.195 943 T CA 0.504 62.604 62.100 -0.000 0.000 1.002 943 T CB -0.079 68.789 68.868 -0.000 0.000 0.973 943 T HN 0.124 nan 8.240 nan 0.000 0.569 944 L N -0.822 120.401 121.223 -0.000 0.000 2.600 944 L HA 0.248 4.588 4.340 0.000 0.000 0.213 944 L C 2.295 179.164 176.870 -0.000 0.000 1.045 944 L CA 0.579 55.419 54.840 -0.000 0.000 0.863 944 L CB -0.258 41.801 42.059 -0.000 0.000 1.189 944 L HN 0.077 nan 8.230 nan 0.000 0.484 945 V N -0.136 119.778 119.914 -0.000 0.000 2.548 945 V HA -0.185 3.935 4.120 0.000 0.000 0.249 945 V C 2.365 178.459 176.094 -0.000 0.000 1.055 945 V CA 1.594 63.894 62.300 -0.000 0.000 1.065 945 V CB -0.488 31.335 31.823 -0.000 0.000 0.681 945 V HN 0.370 nan 8.190 nan 0.000 0.462 946 K N 0.061 120.461 120.400 -0.000 0.000 2.005 946 K HA -0.044 4.276 4.320 0.000 0.000 0.214 946 K C 1.209 177.809 176.600 -0.000 0.000 1.030 946 K CA 0.720 57.007 56.287 -0.000 0.000 0.955 946 K CB -0.055 32.445 32.500 -0.000 0.000 0.767 946 K HN 0.431 nan 8.250 nan 0.000 0.446 1154 N N 3.208 121.908 118.700 0.000 0.000 2.235 1154 N HA 0.439 5.179 4.740 0.000 0.000 0.238 1154 N C 0.441 175.951 175.510 -0.000 0.000 1.228 1154 N CA 0.482 53.532 53.050 -0.000 0.000 0.867 1154 N CB 0.199 38.686 38.487 0.000 0.000 0.909 1154 N HN 0.727 nan 8.380 nan 0.000 0.390 1155 A N -1.243 121.577 122.820 -0.000 0.000 1.346 1155 A HA 0.254 4.574 4.320 0.000 0.000 0.225 1155 A C -0.090 177.494 177.584 -0.000 0.000 0.958 1155 A CA -0.520 51.517 52.037 -0.000 0.000 0.740 1155 A CB -0.585 18.415 19.000 -0.000 0.000 0.733 1155 A HN 0.483 nan 8.150 nan 0.000 0.326 1156 S N 0.524 116.224 115.700 -0.000 0.000 2.553 1156 S HA 0.446 4.916 4.470 0.000 0.000 0.271 1156 S C 0.600 175.200 174.600 -0.000 0.000 1.362 1156 S CA 0.812 59.012 58.200 -0.000 0.000 1.010 1156 S CB 0.390 63.590 63.200 0.000 0.000 0.865 1156 S HN 1.527 nan 8.310 nan 0.000 0.543 1157 V N 2.136 122.050 119.914 -0.000 0.000 3.182 1157 V HA 0.884 5.004 4.120 0.000 0.000 0.311 1157 V C -0.107 175.986 176.094 -0.000 0.000 1.221 1157 V CA -0.466 61.834 62.300 -0.000 0.000 1.060 1157 V CB 2.001 33.824 31.823 -0.000 0.000 1.164 1157 V HN 0.784 nan 8.190 nan 0.000 0.466 1158 V N 0.814 120.728 119.914 -0.000 0.000 3.147 1158 V HA 0.656 4.776 4.120 0.000 0.000 0.306 1158 V C -1.678 174.416 176.094 -0.000 0.000 1.209 1158 V CA -0.438 61.862 62.300 -0.000 0.000 1.023 1158 V CB 2.425 34.248 31.823 -0.000 0.000 1.059 1158 V HN 0.951 nan 8.190 nan 0.000 0.435 1159 N N 4.433 123.133 118.700 -0.000 0.000 2.685 1159 N HA 0.346 5.086 4.740 0.000 0.000 0.252 1159 N C -0.174 175.335 175.510 -0.000 0.000 1.261 1159 N CA -0.250 52.800 53.050 -0.000 0.000 0.768 1159 N CB 1.193 39.680 38.487 -0.000 0.000 1.304 1159 N HN 0.723 nan 8.380 nan 0.000 0.536 1160 I N 1.454 122.024 120.570 -0.000 0.000 3.812 1160 I HA -0.033 4.137 4.170 0.000 0.000 0.320 1160 I C 2.030 178.147 176.117 -0.001 0.000 1.276 1160 I CA -0.073 61.227 61.300 -0.000 0.000 1.164 1160 I CB 0.210 38.210 38.000 -0.000 0.000 1.009 1160 I HN 0.394 nan 8.210 nan 0.000 0.431 1161 Q N 2.033 121.833 119.800 -0.001 0.000 1.998 1161 Q HA -0.280 4.060 4.340 0.000 0.000 0.209 1161 Q C 1.841 177.840 176.000 -0.001 0.000 1.002 1161 Q CA 2.193 57.996 55.803 -0.001 0.000 0.858 1161 Q CB -0.157 28.581 28.738 -0.001 0.000 0.932 1161 Q HN 0.430 nan 8.270 nan 0.000 0.416 1162 E N -0.140 120.060 120.200 -0.001 0.000 2.147 1162 E HA -0.241 4.109 4.350 0.000 0.000 0.199 1162 E C 1.944 178.543 176.600 -0.001 0.000 1.005 1162 E CA 1.661 58.061 56.400 -0.000 0.000 0.810 1162 E CB -0.080 29.620 29.700 -0.000 0.000 0.736 1162 E HN 0.489 nan 8.360 nan 0.000 0.460 1163 E N 0.134 120.334 120.200 -0.000 0.000 2.047 1163 E HA -0.155 4.195 4.350 0.000 0.000 0.191 1163 E C 2.139 178.738 176.600 -0.001 0.000 0.987 1163 E CA 0.944 57.343 56.400 -0.000 0.000 0.799 1163 E CB -0.121 29.578 29.700 -0.000 0.000 0.752 1163 E HN 0.309 nan 8.360 nan 0.000 0.449 1164 I N 1.698 122.267 120.570 -0.001 0.000 2.454 1164 I HA -0.235 3.935 4.170 0.000 0.000 0.254 1164 I C 1.754 177.870 176.117 -0.002 0.000 1.156 1164 I CA 0.758 62.057 61.300 -0.002 0.000 1.433 1164 I CB -0.306 37.693 38.000 -0.002 0.000 1.082 1164 I HN 0.101 nan 8.210 nan 0.000 0.432 1165 D N 0.881 121.280 120.400 -0.002 0.000 2.083 1165 D HA -0.201 4.439 4.640 0.000 0.000 0.199 1165 D C 2.127 178.426 176.300 -0.002 0.000 0.980 1165 D CA 1.136 55.135 54.000 -0.002 0.000 0.851 1165 D CB -0.371 40.428 40.800 -0.001 0.000 0.997 1165 D HN 0.191 nan 8.370 nan 0.000 0.449 1166 R N 0.712 121.211 120.500 -0.002 0.000 2.185 1166 R HA -0.152 4.189 4.340 0.000 0.000 0.247 1166 R C 2.484 178.783 176.300 -0.002 0.000 1.159 1166 R CA 0.774 56.873 56.100 -0.001 0.000 0.988 1166 R CB -0.347 29.953 30.300 -0.001 0.000 0.871 1166 R HN 0.161 nan 8.270 nan 0.000 0.458 1167 L N 0.553 121.774 121.223 -0.002 0.000 2.046 1167 L HA -0.214 4.126 4.340 0.000 0.000 0.208 1167 L C 2.071 178.938 176.870 -0.005 0.000 1.077 1167 L CA 1.443 56.281 54.840 -0.003 0.000 0.747 1167 L CB -0.504 41.553 42.059 -0.003 0.000 0.896 1167 L HN 0.332 nan 8.230 nan 0.000 0.432 1168 N N -0.252 118.445 118.700 -0.005 0.000 2.043 1168 N HA -0.264 4.476 4.740 0.000 0.000 0.193 1168 N C 1.737 177.244 175.510 -0.006 0.000 1.037 1168 N CA 1.653 54.699 53.050 -0.006 0.000 0.851 1168 N CB -0.301 38.183 38.487 -0.005 0.000 1.027 1168 N HN 0.449 nan 8.380 nan 0.000 0.422 1169 E N 1.397 121.594 120.200 -0.005 0.000 2.023 1169 E HA -0.138 4.212 4.350 0.000 0.000 0.196 1169 E C 1.780 178.377 176.600 -0.005 0.000 1.003 1169 E CA 1.077 57.475 56.400 -0.005 0.000 0.809 1169 E CB 0.040 29.739 29.700 -0.003 0.000 0.755 1169 E HN -0.020 nan 8.360 nan 0.000 0.449 1170 V N 0.955 120.867 119.914 -0.004 0.000 2.909 1170 V HA -0.276 3.844 4.120 0.000 0.000 0.265 1170 V C 2.043 178.132 176.094 -0.007 0.000 1.128 1170 V CA 1.650 63.948 62.300 -0.003 0.000 1.149 1170 V CB -0.660 31.162 31.823 -0.002 0.000 0.725 1170 V HN 0.454 nan 8.190 nan 0.000 0.511 1171 A N -0.963 121.851 122.820 -0.010 0.000 2.063 1171 A HA 0.028 4.348 4.320 0.000 0.000 0.211 1171 A C 2.222 179.796 177.584 -0.017 0.000 1.177 1171 A CA 0.765 52.793 52.037 -0.015 0.000 0.759 1171 A CB -0.140 18.851 19.000 -0.014 0.000 0.857 1171 A HN 0.448 nan 8.150 nan 0.000 0.468 1172 K N 0.250 120.643 120.400 -0.013 0.000 2.305 1172 K HA 0.011 4.331 4.320 0.000 0.000 0.199 1172 K C 1.419 178.012 176.600 -0.013 0.000 1.047 1172 K CA 0.911 57.190 56.287 -0.013 0.000 0.976 1172 K CB -0.179 32.315 32.500 -0.009 0.000 0.765 1172 K HN 0.639 nan 8.250 nan 0.000 0.474 1173 N N 0.645 119.339 118.700 -0.010 0.000 2.058 1173 N HA -0.155 4.585 4.740 0.000 0.000 0.191 1173 N C 1.683 177.186 175.510 -0.011 0.000 1.037 1173 N CA 1.158 54.204 53.050 -0.006 0.000 0.848 1173 N CB -0.151 38.335 38.487 -0.002 0.000 1.021 1173 N HN 0.049 nan 8.380 nan 0.000 0.422 1174 L N 0.998 122.209 121.223 -0.019 0.000 2.064 1174 L HA -0.219 4.121 4.340 0.000 0.000 0.216 1174 L C 0.842 177.684 176.870 -0.047 0.000 1.077 1174 L CA 0.894 55.712 54.840 -0.036 0.000 0.766 1174 L CB -0.976 41.053 42.059 -0.049 0.000 0.890 1174 L HN 0.228 nan 8.230 nan 0.000 0.435 1175 N N 0.000 118.678 118.700 -0.037 0.000 1.763 1175 N HA 0.000 4.740 4.740 0.000 0.000 0.220 1175 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 1175 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 1175 N HN 0.000 nan 8.380 nan 0.000 0.667