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_F 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 XXXNASVVNI 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 0.000 175.514 175.510 0.006 0.000 1.280 901 N CA 0.000 53.053 53.050 0.006 0.000 0.885 901 N CB 0.000 38.490 38.487 0.004 0.000 1.341 902 Q N 1.262 121.063 119.800 0.003 0.000 2.437 902 Q HA -0.278 4.062 4.340 0.000 0.000 0.227 902 Q C 1.037 177.039 176.000 0.003 0.000 1.109 902 Q CA 2.939 58.742 55.803 -0.000 0.000 1.000 902 Q CB -0.554 28.181 28.738 -0.005 0.000 1.054 902 Q HN 0.461 nan 8.270 nan 0.000 0.520 903 K N -1.507 118.896 120.400 0.004 0.000 2.515 903 K HA -0.115 4.205 4.320 0.000 0.000 0.196 903 K C 2.153 178.762 176.600 0.016 0.000 1.038 903 K CA 1.157 57.449 56.287 0.008 0.000 0.967 903 K CB -0.030 32.474 32.500 0.007 0.000 0.780 903 K HN 0.561 nan 8.250 nan 0.000 0.483 904 Q N 0.571 120.381 119.800 0.017 0.000 2.324 904 Q HA 0.054 4.394 4.340 0.000 0.000 0.207 904 Q C 1.757 177.776 176.000 0.032 0.000 0.928 904 Q CA 0.308 56.124 55.803 0.022 0.000 0.890 904 Q CB -0.115 28.634 28.738 0.017 0.000 1.001 904 Q HN 0.056 nan 8.270 nan 0.000 0.517 905 I N 1.321 121.908 120.570 0.028 0.000 2.107 905 I HA -0.138 4.032 4.170 0.000 0.000 0.204 905 I C 2.788 178.942 176.117 0.061 0.000 1.033 905 I CA 1.483 62.805 61.300 0.037 0.000 1.346 905 I CB -1.576 36.435 38.000 0.018 0.000 1.111 905 I HN 0.404 nan 8.210 nan 0.000 0.395 906 A N 0.913 123.754 122.820 0.035 0.000 2.054 906 A HA -0.360 3.960 4.320 0.000 0.000 0.225 906 A C 2.083 179.746 177.584 0.130 0.000 1.209 906 A CA 2.936 54.991 52.037 0.031 0.000 0.678 906 A CB -1.608 17.366 19.000 -0.044 0.000 0.823 906 A HN 0.767 nan 8.150 nan 0.000 0.484 907 N N -0.716 118.040 118.700 0.094 0.000 2.216 907 N HA -0.147 4.593 4.740 0.000 0.000 0.183 907 N C 1.721 177.297 175.510 0.110 0.000 1.017 907 N CA 1.474 54.582 53.050 0.097 0.000 0.861 907 N CB -0.330 38.190 38.487 0.055 0.000 0.986 907 N HN 0.625 nan 8.380 nan 0.000 0.428 908 Q N -1.293 118.567 119.800 0.099 0.000 2.541 908 Q HA -0.098 4.242 4.340 0.000 0.000 0.215 908 Q C 0.765 176.831 176.000 0.110 0.000 0.977 908 Q CA 0.497 56.346 55.803 0.078 0.000 0.934 908 Q CB -0.081 28.693 28.738 0.059 0.000 0.988 908 Q HN 0.539 nan 8.270 nan 0.000 0.521 909 F N 0.609 120.559 119.950 -0.000 0.000 2.315 909 F HA 0.093 4.620 4.527 -0.000 0.000 0.284 909 F C 1.241 177.041 175.800 -0.000 0.000 1.049 909 F CA 0.357 58.357 58.000 -0.000 0.000 1.323 909 F CB 0.090 39.090 39.000 -0.000 0.000 1.113 909 F HN -0.078 nan 8.300 nan 0.000 0.544 910 N N 0.830 119.736 118.700 0.343 0.000 2.734 910 N HA -0.099 4.641 4.740 0.000 0.000 0.201 910 N C 0.681 176.206 175.510 0.025 0.000 1.458 910 N CA 0.301 53.463 53.050 0.187 0.000 0.931 910 N CB 0.023 38.613 38.487 0.172 0.000 1.119 910 N HN 0.461 nan 8.380 nan 0.000 0.454 911 K N -0.085 120.287 120.400 -0.047 0.000 2.509 911 K HA 0.218 4.538 4.320 0.000 0.000 0.205 911 K C 1.953 178.475 176.600 -0.130 0.000 1.336 911 K CA 0.212 56.463 56.287 -0.059 0.000 0.912 911 K CB -0.072 32.413 32.500 -0.025 0.000 1.568 911 K HN -0.027 nan 8.250 nan 0.000 0.475 912 A N 1.488 124.189 122.820 -0.197 0.000 1.940 912 A HA -0.231 4.089 4.320 0.000 0.000 0.221 912 A C 2.020 179.443 177.584 -0.269 0.000 1.190 912 A CA 1.839 53.732 52.037 -0.241 0.000 0.647 912 A CB -0.619 18.183 19.000 -0.332 0.000 0.821 912 A HN 0.184 nan 8.150 nan 0.000 0.457 913 I N -0.987 119.364 120.570 -0.366 0.000 2.162 913 I HA -0.135 4.035 4.170 0.000 0.000 0.238 913 I C 2.720 178.762 176.117 -0.125 0.000 1.076 913 I CA 1.851 62.996 61.300 -0.258 0.000 1.353 913 I CB -0.552 37.288 38.000 -0.267 0.000 1.063 913 I HN 0.315 nan 8.210 nan 0.000 0.408 914 S N -0.296 115.351 115.700 -0.087 0.000 2.465 914 S HA -0.208 4.262 4.470 0.000 0.000 0.241 914 S C 1.972 176.543 174.600 -0.048 0.000 1.000 914 S CA 1.235 59.407 58.200 -0.047 0.000 0.964 914 S CB -0.191 62.993 63.200 -0.026 0.000 0.763 914 S HN 0.361 nan 8.310 nan 0.000 0.512 915 Q N 0.616 120.377 119.800 -0.065 0.000 2.008 915 Q HA 0.001 4.341 4.340 0.000 0.000 0.196 915 Q C 2.260 178.228 176.000 -0.054 0.000 0.973 915 Q CA 1.034 56.805 55.803 -0.055 0.000 0.826 915 Q CB -0.502 28.199 28.738 -0.063 0.000 0.894 915 Q HN 0.478 nan 8.270 nan 0.000 0.439 916 I N 1.683 122.210 120.570 -0.072 0.000 2.065 916 I HA -0.371 3.799 4.170 0.000 0.000 0.236 916 I C 2.388 178.478 176.117 -0.044 0.000 1.028 916 I CA 1.658 62.921 61.300 -0.061 0.000 1.299 916 I CB -1.622 36.331 38.000 -0.079 0.000 1.015 916 I HN 0.374 nan 8.210 nan 0.000 0.396 917 Q N -0.167 119.607 119.800 -0.043 0.000 2.318 917 Q HA -0.284 4.056 4.340 0.000 0.000 0.216 917 Q C 2.023 178.010 176.000 -0.021 0.000 1.004 917 Q CA 2.120 57.906 55.803 -0.028 0.000 0.932 917 Q CB -0.152 28.572 28.738 -0.024 0.000 0.946 917 Q HN 0.564 nan 8.270 nan 0.000 0.419 918 E N -0.663 119.523 120.200 -0.023 0.000 2.086 918 E HA -0.016 4.334 4.350 0.000 0.000 0.190 918 E C 2.130 178.720 176.600 -0.017 0.000 0.975 918 E CA 0.592 56.981 56.400 -0.018 0.000 0.813 918 E CB -0.079 29.610 29.700 -0.017 0.000 0.768 918 E HN 0.176 nan 8.360 nan 0.000 0.457 919 S N 1.394 117.082 115.700 -0.020 0.000 2.383 919 S HA -0.082 4.388 4.470 0.000 0.000 0.229 919 S C 2.125 176.716 174.600 -0.016 0.000 1.030 919 S CA 0.765 58.954 58.200 -0.018 0.000 1.002 919 S CB -0.195 62.992 63.200 -0.022 0.000 0.829 919 S HN 0.178 nan 8.310 nan 0.000 0.467 920 L N 0.836 122.048 121.223 -0.017 0.000 2.093 920 L HA -0.099 4.241 4.340 0.000 0.000 0.208 920 L C 2.615 179.479 176.870 -0.010 0.000 1.085 920 L CA 1.116 55.948 54.840 -0.013 0.000 0.755 920 L CB -1.102 40.948 42.059 -0.014 0.000 0.904 920 L HN 0.307 nan 8.230 nan 0.000 0.435 921 T N -1.061 113.487 114.554 -0.010 0.000 2.737 921 T HA -0.156 4.194 4.350 0.000 0.000 0.265 921 T C 1.900 176.596 174.700 -0.007 0.000 1.038 921 T CA 1.898 63.994 62.100 -0.008 0.000 1.144 921 T CB -0.308 68.555 68.868 -0.007 0.000 0.866 921 T HN 0.372 nan 8.240 nan 0.000 0.434 922 T N 2.183 116.732 114.554 -0.008 0.000 2.643 922 T HA -0.106 4.244 4.350 0.000 0.000 0.264 922 T C 2.101 176.797 174.700 -0.007 0.000 1.045 922 T CA 1.575 63.671 62.100 -0.008 0.000 1.155 922 T CB -1.011 67.852 68.868 -0.009 0.000 0.863 922 T HN 0.349 nan 8.240 nan 0.000 0.420 923 T N 1.551 116.100 114.554 -0.008 0.000 3.093 923 T HA -0.020 4.330 4.350 0.000 0.000 0.270 923 T C 1.319 176.015 174.700 -0.006 0.000 1.170 923 T CA 0.860 62.956 62.100 -0.007 0.000 1.072 923 T CB -0.284 68.579 68.868 -0.009 0.000 0.863 923 T HN 0.256 nan 8.240 nan 0.000 0.562 924 S N -1.188 114.509 115.700 -0.006 0.000 2.911 924 S HA 0.148 4.618 4.470 0.000 0.000 0.261 924 S C 1.463 176.060 174.600 -0.004 0.000 1.021 924 S CA -0.398 57.799 58.200 -0.005 0.000 1.222 924 S CB 0.667 63.865 63.200 -0.004 0.000 1.171 924 S HN 0.318 nan 8.310 nan 0.000 0.669 925 T N 0.950 115.502 114.554 -0.004 0.000 3.023 925 T HA 0.405 4.755 4.350 0.000 0.000 0.253 925 T C 1.540 176.238 174.700 -0.003 0.000 1.038 925 T CA 0.759 62.856 62.100 -0.004 0.000 0.962 925 T CB 0.319 69.184 68.868 -0.004 0.000 1.018 925 T HN 0.353 nan 8.240 nan 0.000 0.521 926 A N 0.790 123.608 122.820 -0.004 0.000 1.938 926 A HA 0.342 4.662 4.320 0.000 0.000 0.207 926 A C 2.027 179.609 177.584 -0.003 0.000 1.292 926 A CA 0.098 52.133 52.037 -0.003 0.000 0.700 926 A CB -0.497 18.501 19.000 -0.004 0.000 0.947 926 A HN 0.333 nan 8.150 nan 0.000 0.476 927 L N 0.296 121.517 121.223 -0.003 0.000 2.010 927 L HA -0.244 4.096 4.340 0.000 0.000 0.219 927 L C 2.436 179.305 176.870 -0.002 0.000 1.077 927 L CA 2.026 56.864 54.840 -0.003 0.000 0.773 927 L CB -1.485 40.572 42.059 -0.003 0.000 0.892 927 L HN 0.514 nan 8.230 nan 0.000 0.436 928 G N -0.721 108.078 108.800 -0.002 0.000 3.028 928 G HA2 -0.123 3.837 3.960 0.000 0.000 0.205 928 G HA3 -0.123 3.837 3.960 0.000 0.000 0.205 928 G C 1.460 176.359 174.900 -0.002 0.000 1.182 928 G CA 0.240 45.339 45.100 -0.002 0.000 0.860 928 G HN 0.446 nan 8.290 nan 0.000 0.507 929 K N -1.093 119.306 120.400 -0.002 0.000 2.538 929 K HA 0.281 4.601 4.320 0.000 0.000 0.215 929 K C 1.481 178.080 176.600 -0.002 0.000 1.345 929 K CA -0.242 56.043 56.287 -0.002 0.000 0.985 929 K CB 0.425 32.924 32.500 -0.002 0.000 1.116 929 K HN 0.193 nan 8.250 nan 0.000 0.582 930 L N 1.459 122.680 121.223 -0.002 0.000 2.612 930 L HA 0.101 4.441 4.340 0.000 0.000 0.230 930 L C 1.988 178.857 176.870 -0.002 0.000 1.140 930 L CA 0.622 55.461 54.840 -0.002 0.000 0.896 930 L CB 0.192 42.250 42.059 -0.002 0.000 1.065 930 L HN 0.249 nan 8.230 nan 0.000 0.447 931 Q N -1.068 118.731 119.800 -0.002 0.000 2.384 931 Q HA -0.084 4.256 4.340 0.000 0.000 0.264 931 Q C 1.137 177.136 176.000 -0.001 0.000 0.825 931 Q CA 0.071 55.873 55.803 -0.001 0.000 0.984 931 Q CB 0.498 29.235 28.738 -0.001 0.000 1.183 931 Q HN 0.175 nan 8.270 nan 0.000 0.537 932 D N 0.151 120.550 120.400 -0.001 0.000 2.371 932 D HA -0.032 4.608 4.640 0.000 0.000 0.221 932 D C 1.291 177.591 176.300 -0.001 0.000 0.986 932 D CA 0.568 54.567 54.000 -0.001 0.000 0.899 932 D CB 0.692 41.491 40.800 -0.001 0.000 0.902 932 D HN 0.186 nan 8.370 nan 0.000 0.530 933 V N -1.119 118.794 119.914 -0.001 0.000 3.371 933 V HA 0.015 4.135 4.120 0.000 0.000 0.246 933 V C 2.088 178.181 176.094 -0.001 0.000 1.303 933 V CA 0.186 62.485 62.300 -0.001 0.000 1.156 933 V CB 0.849 32.671 31.823 -0.001 0.000 0.929 933 V HN -0.047 nan 8.190 nan 0.000 0.459 934 V N 1.475 121.388 119.914 -0.001 0.000 2.913 934 V HA -0.133 3.987 4.120 0.000 0.000 0.260 934 V C 1.698 177.792 176.094 -0.001 0.000 1.098 934 V CA 2.019 64.319 62.300 -0.001 0.000 1.121 934 V CB -0.759 31.063 31.823 -0.001 0.000 0.714 934 V HN 0.601 nan 8.190 nan 0.000 0.487 935 N N -1.149 117.551 118.700 -0.001 0.000 2.254 935 N HA 0.037 4.777 4.740 0.000 0.000 0.190 935 N C 1.609 177.119 175.510 -0.001 0.000 1.107 935 N CA 0.125 53.175 53.050 -0.001 0.000 0.869 935 N CB 0.226 38.712 38.487 -0.001 0.000 0.983 935 N HN 0.462 nan 8.380 nan 0.000 0.487 936 Q N 0.051 119.850 119.800 -0.001 0.000 2.134 936 Q HA 0.134 4.474 4.340 0.000 0.000 0.195 936 Q C 1.006 177.006 176.000 -0.001 0.000 0.958 936 Q CA 0.938 56.741 55.803 -0.001 0.000 0.840 936 Q CB 0.244 28.982 28.738 -0.001 0.000 0.918 936 Q HN 0.241 nan 8.270 nan 0.000 0.467 937 N N 0.603 119.302 118.700 -0.001 0.000 2.083 937 N HA -0.093 4.647 4.740 0.000 0.000 0.190 937 N C 1.608 177.118 175.510 -0.001 0.000 1.047 937 N CA 1.424 54.474 53.050 -0.001 0.000 0.845 937 N CB -0.809 37.677 38.487 -0.001 0.000 1.025 937 N HN 0.265 nan 8.380 nan 0.000 0.428 938 A N 1.707 124.526 122.820 -0.001 0.000 1.969 938 A HA -0.331 3.989 4.320 0.000 0.000 0.223 938 A C 2.090 179.673 177.584 -0.001 0.000 1.218 938 A CA 2.169 54.206 52.037 -0.001 0.000 0.667 938 A CB -0.939 18.060 19.000 -0.001 0.000 0.826 938 A HN 0.427 nan 8.150 nan 0.000 0.472 939 Q N -0.588 119.211 119.800 -0.001 0.000 1.856 939 Q HA -0.205 4.135 4.340 0.000 0.000 0.233 939 Q C 2.310 178.310 176.000 -0.000 0.000 0.995 939 Q CA 2.298 58.101 55.803 -0.001 0.000 0.877 939 Q CB -0.847 27.891 28.738 -0.001 0.000 0.937 939 Q HN 0.657 nan 8.270 nan 0.000 0.423 940 A N 1.360 124.180 122.820 -0.001 0.000 1.997 940 A HA -0.295 4.025 4.320 0.000 0.000 0.226 940 A C 2.153 179.737 177.584 -0.000 0.000 1.327 940 A CA 2.386 54.423 52.037 -0.000 0.000 0.693 940 A CB -1.347 17.653 19.000 -0.001 0.000 0.832 940 A HN 0.592 nan 8.150 nan 0.000 0.497 941 L N 0.146 121.369 121.223 -0.000 0.000 1.989 941 L HA -0.214 4.126 4.340 0.000 0.000 0.211 941 L C 2.002 178.871 176.870 -0.000 0.000 1.071 941 L CA 2.734 57.574 54.840 -0.000 0.000 0.749 941 L CB -0.881 41.178 42.059 -0.000 0.000 0.890 941 L HN 0.428 nan 8.230 nan 0.000 0.431 942 N N -0.683 118.016 118.700 -0.000 0.000 2.039 942 N HA -0.215 4.525 4.740 0.000 0.000 0.193 942 N C 1.904 177.414 175.510 -0.000 0.000 1.044 942 N CA 2.048 55.098 53.050 -0.000 0.000 0.847 942 N CB -0.894 37.593 38.487 -0.000 0.000 1.030 942 N HN 0.485 nan 8.380 nan 0.000 0.422 943 T N 1.569 116.123 114.554 -0.000 0.000 2.751 943 T HA -0.167 4.183 4.350 0.000 0.000 0.268 943 T C 1.843 176.542 174.700 -0.000 0.000 1.045 943 T CA 1.237 63.337 62.100 -0.000 0.000 1.142 943 T CB -0.202 68.665 68.868 -0.000 0.000 0.851 943 T HN 0.213 nan 8.240 nan 0.000 0.474 944 L N 0.045 121.268 121.223 -0.000 0.000 2.046 944 L HA 0.108 4.448 4.340 0.000 0.000 0.203 944 L C 2.378 179.248 176.870 -0.000 0.000 1.111 944 L CA 1.026 55.866 54.840 -0.000 0.000 0.769 944 L CB -0.801 41.258 42.059 -0.000 0.000 0.914 944 L HN 0.048 nan 8.230 nan 0.000 0.448 945 V N 0.590 120.504 119.914 -0.000 0.000 2.332 945 V HA -0.533 3.587 4.120 0.000 0.000 0.261 945 V C 2.663 178.757 176.094 -0.000 0.000 1.116 945 V CA 2.690 64.990 62.300 -0.000 0.000 1.110 945 V CB -1.110 30.712 31.823 -0.000 0.000 0.782 945 V HN 0.569 nan 8.190 nan 0.000 0.458 946 K N -0.494 119.906 120.400 -0.000 0.000 2.015 946 K HA -0.221 4.099 4.320 0.000 0.000 0.216 946 K C 1.271 177.871 176.600 -0.000 0.000 1.052 946 K CA 1.875 58.162 56.287 -0.000 0.000 0.937 946 K CB -0.096 32.404 32.500 -0.000 0.000 0.719 946 K HN 0.759 nan 8.250 nan 0.000 0.446 1155 A N 0.725 123.544 122.820 -0.000 0.000 2.291 1155 A HA 0.610 4.930 4.320 0.000 0.000 0.268 1155 A C -0.060 177.524 177.584 -0.000 0.000 1.579 1155 A CA 0.904 52.941 52.037 -0.000 0.000 0.854 1155 A CB -0.447 18.553 19.000 -0.000 0.000 1.370 1155 A HN 0.604 nan 8.150 nan 0.000 0.576 1156 S N -3.122 112.578 115.700 -0.000 0.000 2.804 1156 S HA 0.370 4.840 4.470 0.000 0.000 0.296 1156 S C -0.667 173.933 174.600 -0.001 0.000 0.865 1156 S CA -0.187 58.013 58.200 -0.000 0.000 0.809 1156 S CB 0.170 63.370 63.200 -0.000 0.000 1.011 1156 S HN 1.634 nan 8.310 nan 0.000 0.495 1157 V N 0.803 120.716 119.914 -0.000 0.000 3.369 1157 V HA 0.949 5.069 4.120 0.000 0.000 0.309 1157 V C -0.132 175.962 176.094 -0.001 0.000 1.069 1157 V CA -0.605 61.695 62.300 -0.001 0.000 1.042 1157 V CB 1.252 33.075 31.823 -0.000 0.000 1.192 1157 V HN 0.634 nan 8.190 nan 0.000 0.447 1158 V N 1.171 121.084 119.914 -0.001 0.000 2.588 1158 V HA 0.494 4.614 4.120 0.000 0.000 0.304 1158 V C -0.578 175.515 176.094 -0.001 0.000 1.042 1158 V CA -0.452 61.847 62.300 -0.001 0.000 0.877 1158 V CB 1.319 33.141 31.823 -0.001 0.000 0.996 1158 V HN 0.992 nan 8.190 nan 0.000 0.425 1159 N N 3.228 121.927 118.700 -0.001 0.000 2.448 1159 N HA 0.591 5.331 4.740 0.000 0.000 0.279 1159 N C -0.527 174.983 175.510 -0.001 0.000 1.025 1159 N CA -0.395 52.654 53.050 -0.001 0.000 0.898 1159 N CB 1.544 40.030 38.487 -0.000 0.000 1.303 1159 N HN 0.751 nan 8.380 nan 0.000 0.495 1160 I N 2.676 123.246 120.570 -0.001 0.000 3.064 1160 I HA 0.111 4.281 4.170 0.000 0.000 0.323 1160 I C 0.166 176.283 176.117 -0.001 0.000 1.501 1160 I CA 0.051 61.351 61.300 -0.001 0.000 0.890 1160 I CB 0.321 38.321 38.000 -0.001 0.000 1.602 1160 I HN 0.613 nan 8.210 nan 0.000 0.586 1161 Q N 0.515 120.315 119.800 -0.001 0.000 2.269 1161 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 1161 Q C 1.493 177.493 176.000 -0.000 0.000 0.946 1161 Q CA 0.953 56.756 55.803 -0.001 0.000 0.877 1161 Q CB 0.307 29.045 28.738 -0.000 0.000 0.963 1161 Q HN 0.654 nan 8.270 nan 0.000 0.472 1162 E N 0.816 121.016 120.200 -0.000 0.000 2.051 1162 E HA -0.215 4.135 4.350 0.000 0.000 0.192 1162 E C 1.399 177.998 176.600 -0.000 0.000 0.991 1162 E CA 1.041 57.441 56.400 -0.000 0.000 0.799 1162 E CB 0.351 30.051 29.700 0.000 0.000 0.748 1162 E HN 0.152 nan 8.360 nan 0.000 0.449 1163 E N 0.905 121.104 120.200 -0.000 0.000 2.015 1163 E HA -0.122 4.228 4.350 0.000 0.000 0.191 1163 E C 2.027 178.627 176.600 -0.001 0.000 0.991 1163 E CA 0.865 57.264 56.400 -0.001 0.000 0.802 1163 E CB -0.323 29.376 29.700 -0.001 0.000 0.759 1163 E HN 0.319 nan 8.360 nan 0.000 0.447 1164 I N 0.557 121.126 120.570 -0.001 0.000 2.530 1164 I HA -0.269 3.901 4.170 0.000 0.000 0.257 1164 I C 0.914 177.030 176.117 -0.001 0.000 1.179 1164 I CA 1.477 62.776 61.300 -0.002 0.000 1.440 1164 I CB 0.121 38.120 38.000 -0.002 0.000 1.087 1164 I HN 0.094 nan 8.210 nan 0.000 0.440 1165 D N -0.071 120.328 120.400 -0.001 0.000 2.277 1165 D HA -0.071 4.569 4.640 0.000 0.000 0.209 1165 D C 2.074 178.373 176.300 -0.000 0.000 0.970 1165 D CA 0.285 54.285 54.000 -0.001 0.000 0.874 1165 D CB 0.007 40.807 40.800 -0.000 0.000 0.982 1165 D HN 0.322 nan 8.370 nan 0.000 0.504 1166 R N 0.804 121.304 120.500 -0.000 0.000 2.097 1166 R HA -0.103 4.237 4.340 0.000 0.000 0.236 1166 R C 2.541 178.841 176.300 -0.000 0.000 1.135 1166 R CA 1.020 57.120 56.100 0.000 0.000 0.934 1166 R CB -0.392 29.908 30.300 0.000 0.000 0.846 1166 R HN 0.126 nan 8.270 nan 0.000 0.431 1167 L N 0.277 121.500 121.223 -0.001 0.000 2.079 1167 L HA -0.218 4.122 4.340 0.000 0.000 0.210 1167 L C 2.174 179.042 176.870 -0.003 0.000 1.081 1167 L CA 1.401 56.240 54.840 -0.002 0.000 0.752 1167 L CB -0.503 41.553 42.059 -0.004 0.000 0.896 1167 L HN 0.416 nan 8.230 nan 0.000 0.433 1168 N N -0.475 118.223 118.700 -0.002 0.000 2.309 1168 N HA -0.187 4.553 4.740 0.000 0.000 0.182 1168 N C 1.605 177.114 175.510 -0.001 0.000 1.018 1168 N CA 0.652 53.701 53.050 -0.002 0.000 0.876 1168 N CB 0.185 38.671 38.487 -0.002 0.000 0.972 1168 N HN 0.418 nan 8.380 nan 0.000 0.434 1169 E N -0.165 120.035 120.200 0.000 0.000 2.158 1169 E HA -0.050 4.300 4.350 0.000 0.000 0.191 1169 E C 1.345 177.946 176.600 0.002 0.000 0.982 1169 E CA 0.500 56.901 56.400 0.002 0.000 0.823 1169 E CB 0.371 30.072 29.700 0.002 0.000 0.766 1169 E HN 0.148 nan 8.360 nan 0.000 0.468 1170 V N 0.846 120.761 119.914 0.001 0.000 3.630 1170 V HA 0.010 4.130 4.120 0.000 0.000 0.273 1170 V C 1.373 177.467 176.094 -0.001 0.000 1.248 1170 V CA 0.977 63.279 62.300 0.002 0.000 1.170 1170 V CB -0.013 31.810 31.823 0.000 0.000 0.899 1170 V HN 0.186 nan 8.190 nan 0.000 0.457 1171 A N -0.489 122.330 122.820 -0.001 0.000 2.462 1171 A HA 0.272 4.592 4.320 0.000 0.000 0.261 1171 A C 1.637 179.221 177.584 0.000 0.000 1.323 1171 A CA 0.212 52.247 52.037 -0.003 0.000 0.913 1171 A CB -0.044 18.953 19.000 -0.004 0.000 1.028 1171 A HN 0.522 nan 8.150 nan 0.000 0.511 1172 K N -1.420 118.982 120.400 0.004 0.000 2.763 1172 K HA 0.096 4.416 4.320 0.000 0.000 0.207 1172 K C 0.664 177.271 176.600 0.012 0.000 1.532 1172 K CA 0.022 56.313 56.287 0.007 0.000 1.059 1172 K CB -0.057 32.447 32.500 0.006 0.000 1.854 1172 K HN 0.180 nan 8.250 nan 0.000 0.497 1173 N N 1.975 120.683 118.700 0.012 0.000 2.430 1173 N HA -0.099 4.641 4.740 0.000 0.000 0.186 1173 N C 1.546 177.071 175.510 0.027 0.000 1.032 1173 N CA 0.956 54.016 53.050 0.018 0.000 0.893 1173 N CB -0.017 38.479 38.487 0.016 0.000 0.957 1173 N HN 0.178 nan 8.380 nan 0.000 0.442 1174 L N 0.515 121.753 121.223 0.024 0.000 2.552 1174 L HA 0.010 4.350 4.340 0.000 0.000 0.227 1174 L C 2.149 179.048 176.870 0.048 0.000 1.146 1174 L CA 0.162 55.023 54.840 0.036 0.000 0.858 1174 L CB -0.316 41.750 42.059 0.012 0.000 0.969 1174 L HN 0.168 nan 8.230 nan 0.000 0.451 1175 N N 0.955 119.676 118.700 0.035 0.000 2.106 1175 N HA -0.226 4.514 4.740 0.000 0.000 0.188 1175 N C 1.364 176.901 175.510 0.046 0.000 1.029 1175 N CA 0.990 54.063 53.050 0.037 0.000 0.848 1175 N CB 0.178 38.679 38.487 0.024 0.000 1.007 1175 N HN 0.277 nan 8.380 nan 0.000 0.423 1176 E N 0.740 120.964 120.200 0.040 0.000 2.528 1176 E HA 0.022 4.372 4.350 0.000 0.000 0.237 1176 E C -0.552 176.080 176.600 0.052 0.000 1.408 1176 E CA 0.105 56.527 56.400 0.037 0.000 1.571 1176 E CB -0.343 29.373 29.700 0.025 0.000 1.395 1176 E HN 0.094 nan 8.360 nan 0.000 0.438 1177 S N 0.176 115.927 115.700 0.085 0.000 3.041 1177 S HA 0.277 4.747 4.470 0.000 0.000 0.250 1177 S C 0.209 174.950 174.600 0.235 0.000 0.898 1177 S CA -0.453 57.833 58.200 0.144 0.000 1.100 1177 S CB 0.309 63.628 63.200 0.198 0.000 1.149 1177 S HN 0.252 nan 8.310 nan 0.000 0.540 1178 L N 0.543 121.853 121.223 0.145 0.000 2.665 1178 L HA 0.552 4.892 4.340 0.000 0.000 0.201 1178 L C 0.668 177.597 176.870 0.098 0.000 1.805 1178 L CA -0.911 54.028 54.840 0.166 0.000 3.015 1178 L CB -0.209 41.914 42.059 0.106 0.000 2.866 1178 L HN 0.160 nan 8.230 nan 0.000 0.765 1179 I N 0.391 121.002 120.570 0.068 0.000 3.696 1179 I HA -0.149 4.021 4.170 0.000 0.000 0.225 1179 I C -0.340 175.779 176.117 0.004 0.000 1.383 1179 I CA 1.187 62.509 61.300 0.036 0.000 1.099 1179 I CB -0.623 37.394 38.000 0.027 0.000 1.489 1179 I HN 0.530 nan 8.210 nan 0.000 0.798 1180 D N -0.352 120.043 120.400 -0.007 0.000 2.807 1180 D HA 0.572 5.212 4.640 0.000 0.000 0.279 1180 D C -1.025 175.265 176.300 -0.016 0.000 1.247 1180 D CA -0.485 53.502 54.000 -0.022 0.000 0.749 1180 D CB 1.907 42.678 40.800 -0.049 0.000 1.264 1180 D HN 0.286 nan 8.370 nan 0.000 0.421 1181 L N 0.000 121.213 121.223 -0.017 0.000 2.949 1181 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1181 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 1181 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 1181 L HN 0.000 nan 8.230 nan 0.000 0.502