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_D DATA FIRST_RESID 901 DATA SEQUENCE NQKQIANQFN KAISQIQESL TTTSTALGKL QDVVNQNAQA LNTLVKQXXX 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 XGINASVVNI QEEIDRLNEV AKNLNESLID L 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 901 N HA 0.000 nan 4.740 nan 0.000 0.220 901 N C 0.000 175.518 175.510 0.013 0.000 1.280 901 N CA 0.000 53.056 53.050 0.011 0.000 0.885 901 N CB 0.000 38.492 38.487 0.008 0.000 1.341 902 Q N 1.889 121.695 119.800 0.010 0.000 2.353 902 Q HA 0.157 4.497 4.340 0.000 0.000 0.240 902 Q C 0.228 176.231 176.000 0.006 0.000 0.868 902 Q CA 0.508 56.316 55.803 0.009 0.000 0.944 902 Q CB 0.525 29.265 28.738 0.003 0.000 1.104 902 Q HN 0.590 nan 8.270 nan 0.000 0.531 903 K N 0.460 120.863 120.400 0.005 0.000 2.790 903 K HA 0.115 4.435 4.320 0.000 0.000 0.229 903 K C 0.544 177.150 176.600 0.009 0.000 1.040 903 K CA 0.149 56.438 56.287 0.004 0.000 1.211 903 K CB 0.348 32.850 32.500 0.002 0.000 1.002 903 K HN 0.047 nan 8.250 nan 0.000 0.479 904 Q N -0.221 119.588 119.800 0.015 0.000 1.690 904 Q HA 0.198 4.538 4.340 0.000 0.000 0.161 904 Q C 0.528 176.548 176.000 0.035 0.000 0.764 904 Q CA -0.123 55.693 55.803 0.022 0.000 0.793 904 Q CB 0.518 29.267 28.738 0.018 0.000 1.217 904 Q HN 0.426 nan 8.270 nan 0.000 0.372 905 I N 0.121 120.714 120.570 0.039 0.000 3.030 905 I HA 0.081 4.251 4.170 0.000 0.000 0.270 905 I C 1.699 177.876 176.117 0.099 0.000 1.211 905 I CA 1.136 62.476 61.300 0.067 0.000 1.479 905 I CB -0.098 37.937 38.000 0.059 0.000 1.105 905 I HN 0.268 nan 8.210 nan 0.000 0.447 906 A N 1.757 124.610 122.820 0.055 0.000 1.841 906 A HA -0.266 4.054 4.320 0.000 0.000 0.216 906 A C 1.938 179.589 177.584 0.113 0.000 1.199 906 A CA 2.063 54.130 52.037 0.050 0.000 0.621 906 A CB -0.923 18.080 19.000 0.005 0.000 0.835 906 A HN 0.486 nan 8.150 nan 0.000 0.445 907 N N 0.038 118.783 118.700 0.075 0.000 2.020 907 N HA -0.238 4.502 4.740 0.000 0.000 0.200 907 N C 1.847 177.412 175.510 0.092 0.000 1.054 907 N CA 1.872 54.964 53.050 0.071 0.000 0.874 907 N CB -0.782 37.731 38.487 0.045 0.000 1.075 907 N HN 0.572 nan 8.380 nan 0.000 0.446 908 Q N 0.354 120.203 119.800 0.082 0.000 1.914 908 Q HA -0.228 4.112 4.340 0.000 0.000 0.222 908 Q C 2.041 178.093 176.000 0.087 0.000 1.031 908 Q CA 1.505 57.347 55.803 0.065 0.000 0.886 908 Q CB -1.254 27.523 28.738 0.064 0.000 0.982 908 Q HN 0.431 nan 8.270 nan 0.000 0.417 909 F N 1.777 121.727 119.950 -0.000 0.000 2.063 909 F HA -0.387 4.140 4.527 -0.000 0.000 0.297 909 F C 1.847 177.647 175.800 -0.000 0.000 1.099 909 F CA 2.126 60.126 58.000 -0.000 0.000 1.220 909 F CB -0.385 38.615 39.000 -0.000 0.000 0.972 909 F HN 0.267 nan 8.300 nan 0.000 0.487 910 N N 0.308 119.205 118.700 0.328 0.000 2.005 910 N HA -0.254 4.487 4.740 0.000 0.000 0.191 910 N C 1.605 177.169 175.510 0.090 0.000 1.095 910 N CA 1.484 54.658 53.050 0.207 0.000 0.899 910 N CB -0.315 38.249 38.487 0.129 0.000 1.062 910 N HN 0.065 nan 8.380 nan 0.000 0.449 911 K N 0.950 121.382 120.400 0.054 0.000 2.127 911 K HA -0.255 4.066 4.320 0.000 0.000 0.212 911 K C 2.038 178.632 176.600 -0.009 0.000 1.050 911 K CA 1.554 57.853 56.287 0.020 0.000 0.929 911 K CB -1.125 31.384 32.500 0.015 0.000 0.715 911 K HN 0.406 nan 8.250 nan 0.000 0.457 912 A N 1.342 124.144 122.820 -0.030 0.000 2.009 912 A HA -0.224 4.096 4.320 0.000 0.000 0.222 912 A C 2.232 179.751 177.584 -0.107 0.000 1.175 912 A CA 1.954 53.941 52.037 -0.083 0.000 0.651 912 A CB -0.581 18.333 19.000 -0.143 0.000 0.815 912 A HN 0.415 nan 8.150 nan 0.000 0.459 913 I N -1.937 118.575 120.570 -0.097 0.000 2.364 913 I HA -0.100 4.070 4.170 0.000 0.000 0.241 913 I C 2.536 178.636 176.117 -0.030 0.000 1.082 913 I CA 1.236 62.486 61.300 -0.084 0.000 1.401 913 I CB -0.217 37.741 38.000 -0.070 0.000 1.126 913 I HN 0.337 nan 8.210 nan 0.000 0.429 914 S N 0.617 116.316 115.700 -0.001 0.000 2.421 914 S HA -0.319 4.151 4.470 0.000 0.000 0.239 914 S C 1.917 176.514 174.600 -0.005 0.000 1.054 914 S CA 1.930 60.132 58.200 0.004 0.000 1.035 914 S CB -0.360 62.847 63.200 0.012 0.000 0.840 914 S HN 0.512 nan 8.310 nan 0.000 0.475 915 Q N 0.471 120.263 119.800 -0.014 0.000 1.965 915 Q HA -0.014 4.326 4.340 0.000 0.000 0.200 915 Q C 2.348 178.337 176.000 -0.019 0.000 0.981 915 Q CA 1.625 57.418 55.803 -0.016 0.000 0.834 915 Q CB -0.732 27.994 28.738 -0.021 0.000 0.900 915 Q HN 0.649 nan 8.270 nan 0.000 0.426 916 I N 1.676 122.229 120.570 -0.028 0.000 2.367 916 I HA -0.353 3.817 4.170 0.000 0.000 0.256 916 I C 2.366 178.471 176.117 -0.019 0.000 1.132 916 I CA 1.459 62.742 61.300 -0.029 0.000 1.397 916 I CB -0.370 37.604 38.000 -0.044 0.000 1.074 916 I HN 0.300 nan 8.210 nan 0.000 0.435 917 Q N 0.621 120.413 119.800 -0.014 0.000 2.230 917 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 917 Q C 1.809 177.806 176.000 -0.005 0.000 0.963 917 Q CA 1.506 57.305 55.803 -0.007 0.000 0.866 917 Q CB -0.160 28.578 28.738 -0.001 0.000 0.931 917 Q HN 0.708 nan 8.270 nan 0.000 0.452 918 E N 0.102 120.298 120.200 -0.006 0.000 2.307 918 E HA 0.090 4.440 4.350 0.000 0.000 0.195 918 E C 1.805 178.402 176.600 -0.006 0.000 0.975 918 E CA 0.419 56.817 56.400 -0.004 0.000 0.878 918 E CB 0.086 29.784 29.700 -0.003 0.000 0.845 918 E HN -0.014 nan 8.360 nan 0.000 0.488 919 S N 1.166 116.861 115.700 -0.009 0.000 2.359 919 S HA -0.178 4.292 4.470 0.000 0.000 0.224 919 S C 2.398 176.993 174.600 -0.008 0.000 1.035 919 S CA 1.778 59.972 58.200 -0.009 0.000 1.018 919 S CB -0.606 62.586 63.200 -0.012 0.000 0.876 919 S HN 0.468 nan 8.310 nan 0.000 0.448 920 L N 0.696 121.914 121.223 -0.008 0.000 2.395 920 L HA 0.130 4.470 4.340 0.000 0.000 0.218 920 L C 2.510 179.378 176.870 -0.004 0.000 1.130 920 L CA 1.977 56.813 54.840 -0.007 0.000 0.826 920 L CB -2.092 39.963 42.059 -0.007 0.000 0.941 920 L HN 0.379 nan 8.230 nan 0.000 0.451 921 T N -0.675 113.877 114.554 -0.004 0.000 2.698 921 T HA -0.156 4.194 4.350 0.000 0.000 0.260 921 T C 2.134 176.833 174.700 -0.002 0.000 1.044 921 T CA 1.994 64.092 62.100 -0.002 0.000 1.149 921 T CB -0.377 68.490 68.868 -0.001 0.000 0.864 921 T HN 0.736 nan 8.240 nan 0.000 0.419 922 T N 1.819 116.372 114.554 -0.003 0.000 2.624 922 T HA -0.181 4.169 4.350 0.000 0.000 0.268 922 T C 2.141 176.839 174.700 -0.003 0.000 1.041 922 T CA 1.918 64.017 62.100 -0.003 0.000 1.159 922 T CB -1.046 67.819 68.868 -0.004 0.000 0.863 922 T HN 0.338 nan 8.240 nan 0.000 0.434 923 T N 1.900 116.451 114.554 -0.004 0.000 2.881 923 T HA -0.082 4.268 4.350 0.000 0.000 0.270 923 T C 2.372 177.070 174.700 -0.003 0.000 1.068 923 T CA 1.348 63.446 62.100 -0.004 0.000 1.131 923 T CB -0.389 68.477 68.868 -0.005 0.000 0.871 923 T HN 0.478 nan 8.240 nan 0.000 0.479 924 S N 0.967 116.665 115.700 -0.002 0.000 2.387 924 S HA -0.067 4.403 4.470 0.000 0.000 0.226 924 S C 2.184 176.783 174.600 -0.001 0.000 1.026 924 S CA 1.020 59.219 58.200 -0.001 0.000 0.972 924 S CB -0.530 62.670 63.200 -0.001 0.000 0.814 924 S HN 0.507 nan 8.310 nan 0.000 0.477 925 T N 2.994 117.547 114.554 -0.001 0.000 2.558 925 T HA 0.068 4.418 4.350 0.000 0.000 0.247 925 T C 2.189 176.888 174.700 -0.001 0.000 1.146 925 T CA 1.061 63.160 62.100 -0.001 0.000 1.289 925 T CB -1.028 67.839 68.868 -0.001 0.000 0.905 925 T HN 0.427 nan 8.240 nan 0.000 0.397 926 A N 1.837 124.656 122.820 -0.002 0.000 2.018 926 A HA -0.274 4.046 4.320 0.000 0.000 0.250 926 A C 2.838 180.421 177.584 -0.002 0.000 2.130 926 A CA 3.989 56.025 52.037 -0.002 0.000 0.912 926 A CB -1.673 17.326 19.000 -0.002 0.000 0.799 926 A HN 1.086 nan 8.150 nan 0.000 0.504 927 L N -1.333 119.889 121.223 -0.002 0.000 2.123 927 L HA -0.112 4.228 4.340 0.000 0.000 0.217 927 L C 3.052 179.921 176.870 -0.001 0.000 1.081 927 L CA 3.710 58.549 54.840 -0.002 0.000 0.772 927 L CB -2.468 39.590 42.059 -0.002 0.000 0.890 927 L HN 1.084 nan 8.230 nan 0.000 0.437 928 G N -0.973 107.826 108.800 -0.001 0.000 2.446 928 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 928 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 928 G C 1.820 176.720 174.900 -0.001 0.000 1.168 928 G CA 0.833 45.933 45.100 -0.001 0.000 0.771 928 G HN 0.695 nan 8.290 nan 0.000 0.551 929 K N 0.210 120.610 120.400 -0.001 0.000 2.001 929 K HA -0.025 4.295 4.320 0.000 0.000 0.214 929 K C 2.354 178.954 176.600 -0.001 0.000 1.050 929 K CA 1.204 57.490 56.287 -0.001 0.000 0.934 929 K CB -0.554 31.946 32.500 -0.001 0.000 0.718 929 K HN 0.258 nan 8.250 nan 0.000 0.443 930 L N 1.415 122.638 121.223 -0.001 0.000 2.651 930 L HA -0.208 4.132 4.340 0.000 0.000 0.236 930 L C 2.598 179.467 176.870 -0.001 0.000 1.173 930 L CA 0.829 55.668 54.840 -0.001 0.000 0.843 930 L CB -0.562 41.496 42.059 -0.001 0.000 0.964 930 L HN 0.380 nan 8.230 nan 0.000 0.454 931 Q N 0.042 119.842 119.800 -0.001 0.000 2.165 931 Q HA -0.119 4.221 4.340 0.000 0.000 0.197 931 Q C 1.415 177.415 176.000 -0.001 0.000 0.952 931 Q CA 0.887 56.689 55.803 -0.001 0.000 0.848 931 Q CB 0.328 29.065 28.738 -0.001 0.000 0.931 931 Q HN 0.371 nan 8.270 nan 0.000 0.470 932 D N 0.498 120.898 120.400 -0.001 0.000 2.096 932 D HA -0.166 4.474 4.640 0.000 0.000 0.200 932 D C 2.050 178.350 176.300 -0.000 0.000 0.980 932 D CA 1.677 55.676 54.000 -0.000 0.000 0.860 932 D CB -0.830 39.970 40.800 -0.000 0.000 1.005 932 D HN 0.115 nan 8.370 nan 0.000 0.449 933 V N 1.001 120.914 119.914 -0.001 0.000 2.243 933 V HA -0.331 3.789 4.120 0.000 0.000 0.258 933 V C 2.707 178.800 176.094 -0.001 0.000 1.073 933 V CA 2.023 64.323 62.300 -0.001 0.000 1.069 933 V CB -0.938 30.885 31.823 -0.001 0.000 0.681 933 V HN 0.080 nan 8.190 nan 0.000 0.457 934 V N 0.447 120.361 119.914 -0.001 0.000 2.439 934 V HA -0.291 3.829 4.120 0.000 0.000 0.253 934 V C 2.046 178.140 176.094 -0.000 0.000 1.074 934 V CA 2.394 64.694 62.300 -0.001 0.000 1.076 934 V CB -0.801 31.022 31.823 -0.001 0.000 0.664 934 V HN 0.654 nan 8.190 nan 0.000 0.461 935 N N -0.156 118.544 118.700 -0.000 0.000 2.392 935 N HA -0.019 4.721 4.740 0.000 0.000 0.177 935 N C 1.689 177.199 175.510 -0.000 0.000 1.066 935 N CA 1.022 54.072 53.050 -0.000 0.000 0.895 935 N CB 0.096 38.583 38.487 -0.000 0.000 0.988 935 N HN 0.679 nan 8.380 nan 0.000 0.457 936 Q N 0.513 120.312 119.800 -0.000 0.000 2.225 936 Q HA 0.264 4.604 4.340 0.000 0.000 0.222 936 Q C 0.723 176.723 176.000 -0.000 0.000 0.887 936 Q CA 0.143 55.946 55.803 -0.000 0.000 0.958 936 Q CB -0.397 28.340 28.738 -0.000 0.000 1.058 936 Q HN 0.258 nan 8.270 nan 0.000 0.459 937 N N -1.616 117.083 118.700 -0.000 0.000 2.575 937 N HA 0.273 5.013 4.740 0.000 0.000 0.258 937 N C 1.848 177.358 175.510 -0.000 0.000 1.019 937 N CA 1.001 54.051 53.050 -0.000 0.000 0.909 937 N CB 0.083 38.570 38.487 -0.000 0.000 1.728 937 N HN 0.350 nan 8.380 nan 0.000 0.604 938 A N 1.208 124.028 122.820 -0.000 0.000 2.024 938 A HA -0.207 4.113 4.320 0.000 0.000 0.220 938 A C 1.942 179.526 177.584 -0.000 0.000 1.164 938 A CA 1.482 53.519 52.037 -0.000 0.000 0.643 938 A CB -0.573 18.427 19.000 -0.000 0.000 0.806 938 A HN 0.389 nan 8.150 nan 0.000 0.451 939 Q N 0.154 119.954 119.800 -0.000 0.000 1.889 939 Q HA -0.175 4.165 4.340 0.000 0.000 0.211 939 Q C 2.280 178.280 176.000 -0.000 0.000 0.988 939 Q CA 2.035 57.838 55.803 -0.000 0.000 0.861 939 Q CB -0.745 27.993 28.738 -0.000 0.000 0.922 939 Q HN 0.484 nan 8.270 nan 0.000 0.425 940 A N 1.635 124.454 122.820 -0.000 0.000 1.894 940 A HA -0.249 4.071 4.320 0.000 0.000 0.220 940 A C 2.365 179.949 177.584 -0.000 0.000 1.237 940 A CA 1.970 54.006 52.037 -0.000 0.000 0.660 940 A CB -1.271 17.729 19.000 -0.000 0.000 0.835 940 A HN 0.498 nan 8.150 nan 0.000 0.461 941 L N -1.200 120.023 121.223 -0.000 0.000 1.981 941 L HA -0.330 4.010 4.340 0.000 0.000 0.243 941 L C 2.342 179.212 176.870 -0.000 0.000 1.088 941 L CA 1.908 56.748 54.840 -0.000 0.000 0.849 941 L CB -0.844 41.215 42.059 -0.000 0.000 0.914 941 L HN 0.661 nan 8.230 nan 0.000 0.429 942 N N -1.422 117.278 118.700 -0.000 0.000 2.225 942 N HA -0.320 4.420 4.740 0.000 0.000 0.198 942 N C 1.453 176.963 175.510 -0.000 0.000 0.959 942 N CA 2.404 55.454 53.050 -0.000 0.000 0.915 942 N CB -0.110 38.377 38.487 -0.000 0.000 1.072 942 N HN 0.463 nan 8.380 nan 0.000 0.620 943 T N 1.436 115.989 114.554 -0.000 0.000 2.760 943 T HA -0.174 4.176 4.350 0.000 0.000 0.269 943 T C 1.781 176.481 174.700 -0.000 0.000 1.047 943 T CA 0.733 62.833 62.100 -0.000 0.000 1.139 943 T CB -0.142 68.725 68.868 -0.000 0.000 0.855 943 T HN 0.259 nan 8.240 nan 0.000 0.471 944 L N 0.615 121.838 121.223 -0.000 0.000 2.027 944 L HA -0.083 4.257 4.340 0.000 0.000 0.206 944 L C 2.592 179.462 176.870 -0.000 0.000 1.074 944 L CA 1.217 56.057 54.840 -0.000 0.000 0.745 944 L CB -0.535 41.524 42.059 -0.000 0.000 0.898 944 L HN 0.144 nan 8.230 nan 0.000 0.433 945 V N 0.403 120.317 119.914 -0.000 0.000 2.313 945 V HA -0.399 3.721 4.120 0.000 0.000 0.253 945 V C 2.458 178.552 176.094 -0.000 0.000 1.070 945 V CA 2.076 64.375 62.300 -0.000 0.000 1.057 945 V CB -0.583 31.240 31.823 -0.000 0.000 0.653 945 V HN 0.471 nan 8.190 nan 0.000 0.450 946 K N -0.882 119.518 120.400 -0.000 0.000 2.155 946 K HA -0.066 4.254 4.320 0.000 0.000 0.203 946 K C 1.085 177.685 176.600 -0.000 0.000 1.052 946 K CA 0.760 57.047 56.287 -0.000 0.000 0.948 946 K CB -0.016 32.484 32.500 -0.000 0.000 0.728 946 K HN 0.597 nan 8.250 nan 0.000 0.448 1153 I N 0.440 121.009 120.570 -0.000 0.000 2.525 1153 I HA 0.644 4.814 4.170 0.000 0.000 0.301 1153 I C 0.152 176.269 176.117 -0.000 0.000 0.992 1153 I CA -0.826 60.474 61.300 -0.000 0.000 1.162 1153 I CB 2.126 40.126 38.000 -0.000 0.000 1.332 1153 I HN 0.589 nan 8.210 nan 0.000 0.458 1154 N N 2.699 121.399 118.700 -0.000 0.000 2.999 1154 N HA 0.469 5.209 4.740 0.000 0.000 0.244 1154 N C -1.516 173.994 175.510 -0.000 0.000 1.106 1154 N CA -0.444 52.606 53.050 -0.000 0.000 1.018 1154 N CB 1.185 39.672 38.487 -0.000 0.000 1.600 1154 N HN 0.864 nan 8.380 nan 0.000 0.621 1155 A N 2.446 125.266 122.820 -0.000 0.000 2.396 1155 A HA 0.390 4.711 4.320 0.000 0.000 0.279 1155 A C 0.538 178.122 177.584 -0.000 0.000 1.165 1155 A CA 0.076 52.113 52.037 -0.000 0.000 0.824 1155 A CB 0.837 19.837 19.000 -0.000 0.000 1.100 1155 A HN 0.560 nan 8.150 nan 0.000 0.516 1156 S N 1.640 117.340 115.700 -0.000 0.000 2.495 1156 S HA 0.483 4.953 4.470 0.000 0.000 0.273 1156 S C 0.487 175.087 174.600 -0.000 0.000 1.156 1156 S CA -0.341 57.859 58.200 -0.000 0.000 1.032 1156 S CB 0.231 63.431 63.200 -0.000 0.000 1.160 1156 S HN 0.775 nan 8.310 nan 0.000 0.489 1157 V N 1.563 121.477 119.914 -0.000 0.000 2.788 1157 V HA 0.246 4.366 4.120 0.000 0.000 0.307 1157 V C -0.502 175.592 176.094 -0.000 0.000 1.069 1157 V CA 0.267 62.567 62.300 -0.000 0.000 1.173 1157 V CB 0.410 32.233 31.823 -0.000 0.000 0.925 1157 V HN 0.591 nan 8.190 nan 0.000 0.492 1158 V N 3.230 123.144 119.914 -0.000 0.000 2.925 1158 V HA 0.297 4.417 4.120 0.000 0.000 0.252 1158 V C -0.459 175.635 176.094 -0.000 0.000 0.913 1158 V CA -0.678 61.622 62.300 -0.000 0.000 0.933 1158 V CB 0.503 32.326 31.823 -0.000 0.000 1.039 1158 V HN 0.964 nan 8.190 nan 0.000 0.507 1159 N N 4.448 123.148 118.700 -0.000 0.000 2.569 1159 N HA 0.513 5.254 4.740 0.000 0.000 0.254 1159 N C -0.461 175.049 175.510 -0.000 0.000 1.004 1159 N CA -0.754 52.296 53.050 -0.000 0.000 0.904 1159 N CB 1.163 39.650 38.487 -0.000 0.000 1.165 1159 N HN 0.485 nan 8.380 nan 0.000 0.513 1160 I N 2.804 123.374 120.570 -0.000 0.000 3.399 1160 I HA 0.113 4.283 4.170 0.000 0.000 0.345 1160 I C 1.329 177.446 176.117 -0.000 0.000 1.512 1160 I CA -0.109 61.191 61.300 -0.000 0.000 1.047 1160 I CB -0.070 37.929 38.000 -0.001 0.000 1.552 1160 I HN 0.668 nan 8.210 nan 0.000 0.494 1161 Q N 2.094 121.894 119.800 0.000 0.000 1.948 1161 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 1161 Q C 1.584 177.584 176.000 0.000 0.000 0.992 1161 Q CA 2.189 57.992 55.803 0.000 0.000 0.849 1161 Q CB 0.120 28.859 28.738 0.000 0.000 0.918 1161 Q HN 0.550 nan 8.270 nan 0.000 0.421 1162 E N 0.111 120.311 120.200 0.000 0.000 2.223 1162 E HA -0.351 4.000 4.350 0.000 0.000 0.249 1162 E C 1.719 178.319 176.600 0.000 0.000 1.008 1162 E CA 1.801 58.202 56.400 0.000 0.000 0.975 1162 E CB -0.511 29.189 29.700 0.000 0.000 0.901 1162 E HN 0.294 nan 8.360 nan 0.000 0.537 1163 E N 0.297 120.497 120.200 0.000 0.000 2.239 1163 E HA -0.263 4.087 4.350 0.000 0.000 0.240 1163 E C 2.019 178.619 176.600 -0.000 0.000 1.079 1163 E CA 2.044 58.444 56.400 -0.000 0.000 0.991 1163 E CB -0.533 29.166 29.700 -0.001 0.000 0.863 1163 E HN 0.324 nan 8.360 nan 0.000 0.491 1164 I N 1.306 121.876 120.570 -0.000 0.000 2.151 1164 I HA -0.252 3.918 4.170 0.000 0.000 0.243 1164 I C 1.755 177.872 176.117 0.000 0.000 1.080 1164 I CA 1.624 62.924 61.300 -0.000 0.000 1.339 1164 I CB -1.421 36.578 38.000 -0.000 0.000 1.039 1164 I HN 0.137 nan 8.210 nan 0.000 0.409 1165 D N 0.862 121.262 120.400 0.001 0.000 2.092 1165 D HA -0.176 4.464 4.640 0.000 0.000 0.193 1165 D C 2.338 178.639 176.300 0.001 0.000 0.994 1165 D CA 1.163 55.164 54.000 0.001 0.000 0.828 1165 D CB -0.258 40.542 40.800 0.001 0.000 0.963 1165 D HN 0.372 nan 8.370 nan 0.000 0.450 1166 R N 0.262 120.763 120.500 0.001 0.000 2.080 1166 R HA -0.099 4.241 4.340 0.000 0.000 0.236 1166 R C 2.646 178.947 176.300 0.001 0.000 1.137 1166 R CA 0.594 56.695 56.100 0.001 0.000 0.943 1166 R CB -0.792 29.508 30.300 0.001 0.000 0.846 1166 R HN 0.194 nan 8.270 nan 0.000 0.431 1167 L N 1.165 122.388 121.223 0.000 0.000 2.263 1167 L HA -0.213 4.127 4.340 0.000 0.000 0.216 1167 L C 1.909 178.779 176.870 0.001 0.000 1.111 1167 L CA 1.398 56.237 54.840 -0.000 0.000 0.773 1167 L CB -0.386 41.672 42.059 -0.001 0.000 0.906 1167 L HN 0.305 nan 8.230 nan 0.000 0.439 1168 N N -0.951 117.750 118.700 0.001 0.000 2.109 1168 N HA -0.196 4.544 4.740 0.000 0.000 0.188 1168 N C 1.653 177.164 175.510 0.003 0.000 1.034 1168 N CA 0.800 53.851 53.050 0.002 0.000 0.846 1168 N CB 0.061 38.549 38.487 0.002 0.000 1.010 1168 N HN 0.166 nan 8.380 nan 0.000 0.425 1169 E N 0.748 120.950 120.200 0.004 0.000 2.268 1169 E HA -0.035 4.315 4.350 0.000 0.000 0.195 1169 E C 1.654 178.257 176.600 0.006 0.000 0.995 1169 E CA 0.315 56.718 56.400 0.005 0.000 0.836 1169 E CB 0.105 29.808 29.700 0.005 0.000 0.763 1169 E HN 0.077 nan 8.360 nan 0.000 0.491 1170 V N 0.118 120.034 119.914 0.005 0.000 2.667 1170 V HA -0.163 3.957 4.120 0.000 0.000 0.252 1170 V C 2.121 178.219 176.094 0.006 0.000 1.065 1170 V CA 1.501 63.805 62.300 0.006 0.000 1.083 1170 V CB -0.477 31.348 31.823 0.003 0.000 0.692 1170 V HN 0.383 nan 8.190 nan 0.000 0.468 1171 A N -0.236 122.587 122.820 0.005 0.000 1.968 1171 A HA -0.188 4.132 4.320 0.000 0.000 0.217 1171 A C 2.291 179.880 177.584 0.008 0.000 1.169 1171 A CA 1.774 53.814 52.037 0.004 0.000 0.638 1171 A CB -0.342 18.660 19.000 0.003 0.000 0.812 1171 A HN 0.495 nan 8.150 nan 0.000 0.446 1172 K N 0.177 120.582 120.400 0.008 0.000 2.296 1172 K HA -0.013 4.307 4.320 0.000 0.000 0.200 1172 K C -0.343 176.264 176.600 0.013 0.000 1.048 1172 K CA 0.516 56.809 56.287 0.009 0.000 0.966 1172 K CB -0.092 32.413 32.500 0.008 0.000 0.754 1172 K HN 0.609 nan 8.250 nan 0.000 0.466 1173 N N 1.077 119.785 118.700 0.014 0.000 2.469 1173 N HA 0.222 4.962 4.740 0.000 0.000 0.253 1173 N C -0.233 175.291 175.510 0.025 0.000 0.970 1173 N CA -0.176 52.885 53.050 0.019 0.000 0.940 1173 N CB 1.557 40.054 38.487 0.017 0.000 1.128 1173 N HN 0.041 nan 8.380 nan 0.000 0.503 1174 L N 1.233 122.476 121.223 0.034 0.000 3.375 1174 L HA -0.084 4.256 4.340 0.000 0.000 0.389 1174 L C 1.014 177.922 176.870 0.063 0.000 1.025 1174 L CA 0.156 55.026 54.840 0.049 0.000 1.784 1174 L CB -0.422 41.657 42.059 0.033 0.000 2.584 1174 L HN 0.283 nan 8.230 nan 0.000 0.529 1175 N N 0.891 119.618 118.700 0.045 0.000 2.309 1175 N HA -0.125 4.615 4.740 0.000 0.000 0.182 1175 N C 1.574 177.111 175.510 0.045 0.000 1.018 1175 N CA 1.250 54.326 53.050 0.044 0.000 0.876 1175 N CB 0.243 38.748 38.487 0.029 0.000 0.972 1175 N HN 0.263 nan 8.380 nan 0.000 0.434 1176 E N 0.082 120.305 120.200 0.039 0.000 2.031 1176 E HA -0.010 4.340 4.350 0.000 0.000 0.193 1176 E C 0.737 177.362 176.600 0.041 0.000 0.994 1176 E CA 0.842 57.261 56.400 0.032 0.000 0.800 1176 E CB -0.131 29.585 29.700 0.026 0.000 0.752 1176 E HN 0.228 nan 8.360 nan 0.000 0.447 1177 S N 0.664 116.407 115.700 0.072 0.000 2.906 1177 S HA 0.091 4.561 4.470 0.000 0.000 0.234 1177 S C 0.594 175.297 174.600 0.172 0.000 0.973 1177 S CA -0.042 58.224 58.200 0.110 0.000 1.036 1177 S CB -0.238 63.053 63.200 0.151 0.000 0.798 1177 S HN 0.116 nan 8.310 nan 0.000 0.498 1178 L N 3.191 124.476 121.223 0.104 0.000 2.262 1178 L HA 0.330 4.670 4.340 0.000 0.000 0.288 1178 L C -0.378 176.466 176.870 -0.044 0.000 1.035 1178 L CA -0.942 53.967 54.840 0.114 0.000 0.820 1178 L CB 0.473 42.597 42.059 0.109 0.000 1.204 1178 L HN 0.113 nan 8.230 nan 0.000 0.424 1179 I N 2.975 123.403 120.570 -0.236 0.000 2.996 1179 I HA -0.124 4.046 4.170 0.000 0.000 0.311 1179 I C 0.309 176.359 176.117 -0.111 0.000 1.219 1179 I CA 0.621 61.766 61.300 -0.258 0.000 1.452 1179 I CB -0.438 37.328 38.000 -0.389 0.000 1.319 1179 I HN 0.577 nan 8.210 nan 0.000 0.564 1180 D N 6.290 126.637 120.400 -0.089 0.000 2.308 1180 D HA 0.410 5.050 4.640 0.000 0.000 0.242 1180 D C -0.567 175.707 176.300 -0.044 0.000 1.059 1180 D CA -0.540 53.431 54.000 -0.049 0.000 0.830 1180 D CB 1.419 42.197 40.800 -0.037 0.000 1.161 1180 D HN 0.515 nan 8.370 nan 0.000 0.494 1181 L N 0.000 121.206 121.223 -0.029 0.000 2.949 1181 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1181 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 1181 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 1181 L HN 0.000 nan 8.230 nan 0.000 0.502