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_B 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 XXXXXXXXIS DATA SEQUENCE GINASVVNIQ EEIDRLNEVA KNLNESLIDL QEL 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 0.000 176.013 176.000 0.021 0.000 1.003 902 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 902 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 903 K N 0.519 120.931 120.400 0.020 0.000 2.141 903 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 903 K C 1.331 177.946 176.600 0.025 0.000 1.045 903 K CA 1.121 57.420 56.287 0.020 0.000 0.971 903 K CB 0.403 32.912 32.500 0.015 0.000 0.795 903 K HN 0.448 nan 8.250 nan 0.000 0.459 904 Q N 0.560 120.374 119.800 0.024 0.000 2.212 904 Q HA 0.019 4.359 4.340 -0.000 0.000 0.199 904 Q C 2.011 178.036 176.000 0.041 0.000 0.950 904 Q CA 0.461 56.280 55.803 0.027 0.000 0.863 904 Q CB 0.112 28.863 28.738 0.020 0.000 0.944 904 Q HN 0.151 nan 8.270 nan 0.000 0.465 905 I N 1.753 122.349 120.570 0.043 0.000 2.043 905 I HA -0.360 3.810 4.170 -0.000 0.000 0.231 905 I C 2.471 178.647 176.117 0.099 0.000 1.024 905 I CA 1.872 63.207 61.300 0.057 0.000 1.309 905 I CB -1.679 36.345 38.000 0.040 0.000 1.030 905 I HN 0.188 nan 8.210 nan 0.000 0.389 906 A N 1.031 123.910 122.820 0.099 0.000 1.896 906 A HA -0.332 3.988 4.320 -0.000 0.000 0.220 906 A C 2.228 179.924 177.584 0.187 0.000 1.206 906 A CA 2.648 54.785 52.037 0.166 0.000 0.647 906 A CB -1.165 17.904 19.000 0.116 0.000 0.828 906 A HN 0.643 nan 8.150 nan 0.000 0.455 907 N N -0.494 118.262 118.700 0.093 0.000 2.002 907 N HA -0.246 4.494 4.740 -0.000 0.000 0.199 907 N C 1.892 177.424 175.510 0.037 0.000 1.060 907 N CA 2.204 55.280 53.050 0.044 0.000 0.867 907 N CB -0.683 37.817 38.487 0.023 0.000 1.069 907 N HN 0.670 nan 8.380 nan 0.000 0.430 908 Q N -0.640 119.190 119.800 0.050 0.000 2.129 908 Q HA -0.275 4.065 4.340 -0.000 0.000 0.218 908 Q C 2.017 178.056 176.000 0.064 0.000 1.040 908 Q CA 2.512 58.344 55.803 0.049 0.000 0.913 908 Q CB -0.635 28.142 28.738 0.065 0.000 1.030 908 Q HN 0.539 nan 8.270 nan 0.000 0.419 909 F N 1.907 121.857 119.950 -0.000 0.000 2.010 909 F HA -0.251 4.276 4.527 -0.000 0.000 0.296 909 F C 1.847 177.647 175.800 -0.000 0.000 1.146 909 F CA 1.954 59.955 58.000 -0.000 0.000 1.181 909 F CB -0.827 38.173 39.000 -0.000 0.000 0.965 909 F HN 0.008 nan 8.300 nan 0.000 0.480 910 N N 0.806 119.109 118.700 -0.662 0.000 2.182 910 N HA -0.231 4.509 4.740 -0.000 0.000 0.192 910 N C 1.650 176.911 175.510 -0.416 0.000 1.007 910 N CA 1.825 54.459 53.050 -0.693 0.000 0.873 910 N CB -0.313 38.035 38.487 -0.231 0.000 0.998 910 N HN 0.530 nan 8.380 nan 0.000 0.436 911 K N 0.424 120.681 120.400 -0.239 0.000 1.973 911 K HA 0.045 4.365 4.320 -0.000 0.000 0.210 911 K C 2.140 178.646 176.600 -0.157 0.000 1.045 911 K CA 1.170 57.370 56.287 -0.145 0.000 0.937 911 K CB -0.401 32.056 32.500 -0.070 0.000 0.721 911 K HN 0.090 nan 8.250 nan 0.000 0.438 912 A N 2.198 124.939 122.820 -0.132 0.000 1.957 912 A HA -0.286 4.034 4.320 -0.000 0.000 0.224 912 A C 2.121 179.639 177.584 -0.109 0.000 1.287 912 A CA 2.077 54.064 52.037 -0.083 0.000 0.682 912 A CB -0.947 18.046 19.000 -0.012 0.000 0.833 912 A HN 0.211 nan 8.150 nan 0.000 0.482 913 I N -0.405 120.038 120.570 -0.211 0.000 2.058 913 I HA -0.233 3.937 4.170 -0.000 0.000 0.235 913 I C 2.804 178.855 176.117 -0.109 0.000 1.053 913 I CA 2.085 63.285 61.300 -0.167 0.000 1.313 913 I CB -1.655 36.188 38.000 -0.262 0.000 1.039 913 I HN 0.516 nan 8.210 nan 0.000 0.396 914 S N -0.057 115.569 115.700 -0.123 0.000 2.413 914 S HA -0.274 4.196 4.470 -0.000 0.000 0.237 914 S C 1.950 176.516 174.600 -0.056 0.000 1.044 914 S CA 1.649 59.801 58.200 -0.081 0.000 1.024 914 S CB -0.092 63.059 63.200 -0.082 0.000 0.829 914 S HN 0.413 nan 8.310 nan 0.000 0.475 915 Q N 0.453 120.221 119.800 -0.054 0.000 2.061 915 Q HA 0.133 4.473 4.340 -0.000 0.000 0.195 915 Q C 2.318 178.302 176.000 -0.027 0.000 0.967 915 Q CA 1.261 57.043 55.803 -0.035 0.000 0.829 915 Q CB -0.601 28.119 28.738 -0.030 0.000 0.900 915 Q HN 0.623 nan 8.270 nan 0.000 0.450 916 I N 1.260 121.813 120.570 -0.028 0.000 2.068 916 I HA -0.412 3.758 4.170 -0.000 0.000 0.238 916 I C 2.799 178.906 176.117 -0.017 0.000 1.046 916 I CA 2.349 63.639 61.300 -0.017 0.000 1.306 916 I CB -0.740 37.252 38.000 -0.014 0.000 1.023 916 I HN 0.301 nan 8.210 nan 0.000 0.399 917 Q N 0.257 120.043 119.800 -0.024 0.000 2.248 917 Q HA -0.321 4.019 4.340 -0.000 0.000 0.208 917 Q C 1.888 177.878 176.000 -0.017 0.000 0.984 917 Q CA 2.125 57.916 55.803 -0.020 0.000 0.875 917 Q CB -0.957 27.764 28.738 -0.027 0.000 0.910 917 Q HN 0.605 nan 8.270 nan 0.000 0.433 918 E N -0.296 119.893 120.200 -0.018 0.000 2.216 918 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 918 E C 2.148 178.741 176.600 -0.011 0.000 0.988 918 E CA 1.196 57.587 56.400 -0.015 0.000 0.834 918 E CB -0.148 29.542 29.700 -0.016 0.000 0.772 918 E HN 0.613 nan 8.360 nan 0.000 0.479 919 S N 0.047 115.741 115.700 -0.010 0.000 2.338 919 S HA -0.088 4.382 4.470 -0.000 0.000 0.218 919 S C 1.853 176.450 174.600 -0.005 0.000 1.032 919 S CA 1.121 59.317 58.200 -0.006 0.000 0.999 919 S CB -0.395 62.802 63.200 -0.005 0.000 0.905 919 S HN 0.236 nan 8.310 nan 0.000 0.439 920 L N 1.213 122.433 121.223 -0.004 0.000 1.997 920 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 920 L C 2.759 179.627 176.870 -0.003 0.000 1.074 920 L CA 1.608 56.447 54.840 -0.003 0.000 0.763 920 L CB -1.374 40.684 42.059 -0.002 0.000 0.890 920 L HN 0.321 nan 8.230 nan 0.000 0.434 921 T N -1.323 113.228 114.554 -0.005 0.000 2.635 921 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 921 T C 1.780 176.477 174.700 -0.004 0.000 1.040 921 T CA 1.916 64.013 62.100 -0.005 0.000 1.156 921 T CB -0.489 68.375 68.868 -0.007 0.000 0.863 921 T HN 0.380 nan 8.240 nan 0.000 0.430 922 T N 1.991 116.542 114.554 -0.005 0.000 2.474 922 T HA -0.187 4.163 4.350 -0.000 0.000 0.254 922 T C 2.194 176.892 174.700 -0.003 0.000 1.191 922 T CA 2.116 64.213 62.100 -0.004 0.000 1.231 922 T CB -1.160 67.705 68.868 -0.005 0.000 0.865 922 T HN 0.428 nan 8.240 nan 0.000 0.398 923 T N 2.145 116.697 114.554 -0.002 0.000 2.582 923 T HA -0.273 4.077 4.350 -0.000 0.000 0.246 923 T C 2.201 176.901 174.700 -0.001 0.000 1.236 923 T CA 2.213 64.312 62.100 -0.001 0.000 1.125 923 T CB -1.168 67.700 68.868 -0.001 0.000 0.837 923 T HN 0.372 nan 8.240 nan 0.000 0.458 924 S N 1.035 116.734 115.700 -0.001 0.000 2.414 924 S HA -0.247 4.223 4.470 -0.000 0.000 0.238 924 S C 2.344 176.943 174.600 -0.001 0.000 1.055 924 S CA 2.281 60.481 58.200 -0.001 0.000 1.174 924 S CB -1.288 61.912 63.200 -0.001 0.000 1.087 924 S HN 0.756 nan 8.310 nan 0.000 0.428 925 T N 2.479 117.032 114.554 -0.002 0.000 2.714 925 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 925 T C 1.973 176.672 174.700 -0.001 0.000 1.036 925 T CA 1.518 63.617 62.100 -0.002 0.000 1.148 925 T CB -0.778 68.089 68.868 -0.002 0.000 0.856 925 T HN 0.538 nan 8.240 nan 0.000 0.462 926 A N 1.302 124.122 122.820 -0.001 0.000 1.883 926 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 926 A C 2.362 179.945 177.584 -0.001 0.000 1.186 926 A CA 1.442 53.478 52.037 -0.001 0.000 0.624 926 A CB -0.846 18.153 19.000 -0.001 0.000 0.822 926 A HN 0.513 nan 8.150 nan 0.000 0.444 927 L N -0.783 120.440 121.223 -0.001 0.000 2.056 927 L HA -0.068 4.271 4.340 -0.000 0.000 0.207 927 L C 2.654 179.524 176.870 -0.000 0.000 1.078 927 L CA 1.113 55.952 54.840 -0.000 0.000 0.749 927 L CB -0.684 41.375 42.059 -0.000 0.000 0.901 927 L HN 0.459 nan 8.230 nan 0.000 0.433 928 G N -0.676 108.124 108.800 -0.001 0.000 2.744 928 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.211 928 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.211 928 G C 1.613 176.512 174.900 -0.001 0.000 1.143 928 G CA 0.084 45.184 45.100 -0.001 0.000 0.788 928 G HN 0.282 nan 8.290 nan 0.000 0.534 929 K N -0.606 119.793 120.400 -0.001 0.000 2.323 929 K HA 0.303 4.623 4.320 -0.000 0.000 0.197 929 K C 1.979 178.579 176.600 -0.001 0.000 1.043 929 K CA 0.004 56.290 56.287 -0.001 0.000 0.997 929 K CB 0.152 32.651 32.500 -0.001 0.000 0.807 929 K HN 0.258 nan 8.250 nan 0.000 0.497 930 L N 0.475 121.697 121.223 -0.000 0.000 2.253 930 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 930 L C 2.635 179.505 176.870 -0.000 0.000 1.078 930 L CA 0.506 55.346 54.840 -0.000 0.000 0.805 930 L CB -0.219 41.840 42.059 -0.000 0.000 0.963 930 L HN 0.156 nan 8.230 nan 0.000 0.459 931 Q N 0.732 120.532 119.800 -0.000 0.000 2.112 931 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 931 Q C 1.469 177.468 176.000 -0.000 0.000 0.987 931 Q CA 2.160 57.963 55.803 -0.000 0.000 0.858 931 Q CB 0.034 28.772 28.738 -0.000 0.000 0.905 931 Q HN 0.465 nan 8.270 nan 0.000 0.420 932 D N -0.095 120.305 120.400 -0.000 0.000 2.078 932 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 932 D C 2.019 178.319 176.300 -0.000 0.000 0.990 932 D CA 1.844 55.843 54.000 -0.000 0.000 0.827 932 D CB -0.229 40.570 40.800 -0.000 0.000 0.975 932 D HN 0.237 nan 8.370 nan 0.000 0.451 933 V N 0.950 120.863 119.914 -0.000 0.000 2.759 933 V HA -0.126 3.994 4.120 -0.000 0.000 0.256 933 V C 2.552 178.646 176.094 -0.000 0.000 1.080 933 V CA 0.691 62.991 62.300 -0.000 0.000 1.101 933 V CB -0.391 31.431 31.823 -0.000 0.000 0.698 933 V HN 0.009 nan 8.190 nan 0.000 0.477 934 V N 0.512 120.426 119.914 -0.000 0.000 2.488 934 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 934 V C 2.265 178.359 176.094 -0.000 0.000 1.046 934 V CA 1.682 63.982 62.300 -0.000 0.000 1.053 934 V CB -0.593 31.230 31.823 0.000 0.000 0.679 934 V HN 0.556 nan 8.190 nan 0.000 0.458 935 N N -0.398 118.302 118.700 -0.000 0.000 2.354 935 N HA -0.117 4.623 4.740 -0.000 0.000 0.179 935 N C 1.856 177.366 175.510 -0.000 0.000 1.021 935 N CA 0.867 53.917 53.050 -0.000 0.000 0.887 935 N CB 0.058 38.545 38.487 -0.000 0.000 0.974 935 N HN 0.561 nan 8.380 nan 0.000 0.437 936 Q N 0.662 120.462 119.800 -0.000 0.000 2.049 936 Q HA -0.019 4.321 4.340 -0.000 0.000 0.198 936 Q C 1.130 177.130 176.000 -0.000 0.000 0.971 936 Q CA 1.219 57.022 55.803 -0.000 0.000 0.833 936 Q CB 0.170 28.908 28.738 -0.000 0.000 0.896 936 Q HN 0.270 nan 8.270 nan 0.000 0.434 937 N N 0.468 119.168 118.700 -0.000 0.000 2.171 937 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 937 N C 1.247 176.757 175.510 -0.000 0.000 1.021 937 N CA 1.251 54.301 53.050 -0.000 0.000 0.854 937 N CB -0.313 38.174 38.487 -0.000 0.000 0.994 937 N HN 0.245 nan 8.380 nan 0.000 0.426 938 A N -0.054 122.766 122.820 -0.000 0.000 2.277 938 A HA -0.085 4.235 4.320 -0.000 0.000 0.208 938 A C 1.859 179.443 177.584 0.000 0.000 1.202 938 A CA 0.859 52.896 52.037 0.000 0.000 0.762 938 A CB -0.216 18.784 19.000 0.000 0.000 0.770 938 A HN 0.198 nan 8.150 nan 0.000 0.487 939 Q N -1.929 117.871 119.800 -0.000 0.000 2.369 939 Q HA 0.256 4.596 4.340 -0.000 0.000 0.254 939 Q C 1.861 177.861 176.000 -0.000 0.000 0.858 939 Q CA 0.854 56.657 55.803 -0.000 0.000 0.961 939 Q CB 0.351 29.088 28.738 -0.000 0.000 1.119 939 Q HN 0.564 nan 8.270 nan 0.000 0.538 940 A N 0.699 123.519 122.820 -0.000 0.000 2.081 940 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 940 A C 1.859 179.443 177.584 -0.000 0.000 1.158 940 A CA 0.343 52.380 52.037 -0.000 0.000 0.724 940 A CB -0.181 18.819 19.000 -0.000 0.000 0.826 940 A HN 0.309 nan 8.150 nan 0.000 0.463 941 L N 1.889 123.112 121.223 -0.000 0.000 1.937 941 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 941 L C 2.081 178.951 176.870 0.000 0.000 1.077 941 L CA 2.956 57.796 54.840 0.000 0.000 0.758 941 L CB -1.246 40.813 42.059 0.000 0.000 0.888 941 L HN 0.614 nan 8.230 nan 0.000 0.433 942 N N -2.003 116.697 118.700 0.000 0.000 2.334 942 N HA -0.190 4.550 4.740 -0.000 0.000 0.187 942 N C 1.341 176.851 175.510 0.000 0.000 1.016 942 N CA 1.951 55.001 53.050 0.000 0.000 0.879 942 N CB -1.075 37.412 38.487 0.000 0.000 0.965 942 N HN 0.463 nan 8.380 nan 0.000 0.438 943 T N 0.727 115.281 114.554 -0.000 0.000 2.674 943 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 943 T C 1.697 176.397 174.700 -0.000 0.000 1.039 943 T CA 1.139 63.239 62.100 -0.000 0.000 1.150 943 T CB -0.507 68.361 68.868 -0.000 0.000 0.864 943 T HN 0.304 nan 8.240 nan 0.000 0.427 944 L N 1.535 122.758 121.223 -0.000 0.000 2.263 944 L HA -0.077 4.263 4.340 -0.000 0.000 0.216 944 L C 2.142 179.012 176.870 -0.000 0.000 1.111 944 L CA 1.314 56.154 54.840 -0.000 0.000 0.773 944 L CB -0.425 41.634 42.059 -0.000 0.000 0.906 944 L HN 0.077 nan 8.230 nan 0.000 0.439 945 V N -0.641 119.273 119.914 0.000 0.000 2.346 945 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 945 V C 2.321 178.415 176.094 0.000 0.000 1.037 945 V CA 1.684 63.984 62.300 0.000 0.000 1.029 945 V CB -0.682 31.141 31.823 0.000 0.000 0.663 945 V HN 0.386 nan 8.190 nan 0.000 0.454 946 K N 0.200 120.600 120.400 0.000 0.000 2.589 946 K HA -0.106 4.214 4.320 -0.000 0.000 0.195 946 K C 0.611 177.211 176.600 0.000 0.000 1.040 946 K CA 0.552 56.839 56.287 0.000 0.000 0.950 946 K CB -0.031 32.469 32.500 0.000 0.000 0.781 946 K HN 0.521 nan 8.250 nan 0.000 0.486 1151 S N 2.408 118.108 115.700 0.000 0.000 3.299 1151 S HA 0.062 4.532 4.470 -0.000 0.000 0.213 1151 S C 1.598 176.198 174.600 0.000 0.000 0.997 1151 S CA 0.805 59.005 58.200 0.000 0.000 1.189 1151 S CB -0.374 62.826 63.200 0.000 0.000 1.106 1151 S HN 0.692 nan 8.310 nan 0.000 0.403 1152 G N 1.700 110.500 108.800 0.000 0.000 2.535 1152 G HA2 0.059 4.019 3.960 -0.000 0.000 0.218 1152 G HA3 0.059 4.019 3.960 -0.000 0.000 0.218 1152 G C 0.511 175.411 174.900 0.000 0.000 1.122 1152 G CA 0.604 45.704 45.100 0.000 0.000 0.769 1152 G HN 0.569 nan 8.290 nan 0.000 0.549 1153 I N 2.134 122.705 120.570 0.000 0.000 2.191 1153 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 1153 I C -0.583 175.534 176.117 0.000 0.000 1.141 1153 I CA -0.656 60.644 61.300 0.000 0.000 1.430 1153 I CB -0.294 37.706 38.000 0.000 0.000 1.497 1153 I HN 0.130 nan 8.210 nan 0.000 0.636 1154 N N 3.099 121.799 118.700 0.000 0.000 2.392 1154 N HA 0.608 5.348 4.740 -0.000 0.000 0.283 1154 N C -0.448 175.062 175.510 0.000 0.000 1.003 1154 N CA -0.723 52.327 53.050 0.000 0.000 0.892 1154 N CB 1.606 40.093 38.487 0.000 0.000 1.193 1154 N HN 0.281 nan 8.380 nan 0.000 0.487 1155 A N 1.592 124.412 122.820 0.000 0.000 2.350 1155 A HA 0.364 4.684 4.320 -0.000 0.000 0.293 1155 A C 0.445 178.029 177.584 0.000 0.000 1.231 1155 A CA -0.530 51.507 52.037 0.000 0.000 0.883 1155 A CB -0.276 18.725 19.000 0.000 0.000 1.133 1155 A HN 0.686 nan 8.150 nan 0.000 0.533 1156 S N 1.997 117.697 115.700 0.000 0.000 2.592 1156 S HA 0.480 4.950 4.470 -0.000 0.000 0.271 1156 S C 0.398 174.998 174.600 0.000 0.000 1.326 1156 S CA -0.457 57.743 58.200 0.000 0.000 1.024 1156 S CB 0.467 63.667 63.200 0.000 0.000 0.921 1156 S HN 0.604 nan 8.310 nan 0.000 0.527 1157 V N 3.097 123.011 119.914 0.000 0.000 3.234 1157 V HA 0.677 4.797 4.120 -0.000 0.000 0.317 1157 V C -0.491 175.603 176.094 0.000 0.000 1.081 1157 V CA -0.504 61.796 62.300 0.000 0.000 1.037 1157 V CB 1.770 33.593 31.823 0.000 0.000 1.148 1157 V HN 0.714 nan 8.190 nan 0.000 0.453 1158 V N 1.902 121.816 119.914 0.000 0.000 2.752 1158 V HA 0.417 4.537 4.120 -0.000 0.000 0.302 1158 V C -0.668 175.426 176.094 0.000 0.000 1.133 1158 V CA -0.703 61.597 62.300 0.000 0.000 0.919 1158 V CB 1.798 33.621 31.823 0.000 0.000 1.026 1158 V HN 0.939 nan 8.190 nan 0.000 0.429 1159 N N 4.864 123.564 118.700 0.000 0.000 2.442 1159 N HA 0.447 5.187 4.740 -0.000 0.000 0.274 1159 N C -0.629 174.881 175.510 0.001 0.000 1.002 1159 N CA -0.506 52.544 53.050 0.000 0.000 0.910 1159 N CB 1.925 40.412 38.487 0.000 0.000 1.244 1159 N HN 0.573 nan 8.380 nan 0.000 0.492 1160 I N 2.245 122.816 120.570 0.000 0.000 4.403 1160 I HA 0.020 4.190 4.170 -0.000 0.000 0.331 1160 I C 1.958 178.075 176.117 0.001 0.000 1.327 1160 I CA 0.093 61.393 61.300 0.001 0.000 1.175 1160 I CB -0.041 37.959 38.000 0.001 0.000 1.165 1160 I HN 0.590 nan 8.210 nan 0.000 0.413 1161 Q N 1.341 121.142 119.800 0.000 0.000 2.182 1161 Q HA -0.280 4.060 4.340 -0.000 0.000 0.213 1161 Q C 1.645 177.645 176.000 0.001 0.000 1.000 1161 Q CA 1.847 57.650 55.803 0.000 0.000 0.889 1161 Q CB -0.167 28.571 28.738 0.000 0.000 0.932 1161 Q HN 0.569 nan 8.270 nan 0.000 0.415 1162 E N -0.300 119.901 120.200 0.001 0.000 2.358 1162 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 1162 E C 1.334 177.935 176.600 0.001 0.000 1.010 1162 E CA 0.269 56.670 56.400 0.001 0.000 0.856 1162 E CB 0.301 30.002 29.700 0.001 0.000 0.795 1162 E HN 0.247 nan 8.360 nan 0.000 0.504 1163 E N 0.098 120.298 120.200 0.001 0.000 2.190 1163 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 1163 E C 1.757 178.358 176.600 0.001 0.000 0.978 1163 E CA 0.325 56.726 56.400 0.001 0.000 0.839 1163 E CB 0.193 29.894 29.700 0.001 0.000 0.787 1163 E HN 0.208 nan 8.360 nan 0.000 0.473 1164 I N 0.979 121.549 120.570 0.001 0.000 2.252 1164 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 1164 I C 1.630 177.747 176.117 0.001 0.000 1.102 1164 I CA 1.079 62.379 61.300 0.001 0.000 1.385 1164 I CB -0.159 37.841 38.000 0.000 0.000 1.064 1164 I HN 0.087 nan 8.210 nan 0.000 0.414 1165 D N 0.782 121.182 120.400 0.001 0.000 2.117 1165 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 1165 D C 2.319 178.620 176.300 0.001 0.000 0.987 1165 D CA 1.086 55.087 54.000 0.001 0.000 0.829 1165 D CB -0.132 40.669 40.800 0.001 0.000 0.961 1165 D HN 0.290 nan 8.370 nan 0.000 0.460 1166 R N 0.422 120.923 120.500 0.002 0.000 2.083 1166 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 1166 R C 2.629 178.931 176.300 0.003 0.000 1.137 1166 R CA 0.597 56.698 56.100 0.002 0.000 0.951 1166 R CB -0.517 29.785 30.300 0.003 0.000 0.851 1166 R HN 0.246 nan 8.270 nan 0.000 0.434 1167 L N 0.526 121.750 121.223 0.002 0.000 2.189 1167 L HA -0.232 4.108 4.340 -0.000 0.000 0.214 1167 L C 1.386 178.257 176.870 0.001 0.000 1.097 1167 L CA 1.541 56.382 54.840 0.002 0.000 0.764 1167 L CB -0.429 41.630 42.059 0.001 0.000 0.900 1167 L HN 0.340 nan 8.230 nan 0.000 0.436 1168 N N -1.086 117.615 118.700 0.001 0.000 2.392 1168 N HA -0.080 4.660 4.740 -0.000 0.000 0.177 1168 N C 1.454 176.965 175.510 0.001 0.000 1.066 1168 N CA 0.046 53.096 53.050 0.000 0.000 0.895 1168 N CB 0.229 38.716 38.487 -0.001 0.000 0.988 1168 N HN 0.244 nan 8.380 nan 0.000 0.457 1169 E N 0.640 120.842 120.200 0.002 0.000 2.118 1169 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 1169 E C 1.884 178.486 176.600 0.004 0.000 0.992 1169 E CA 0.817 57.218 56.400 0.003 0.000 0.804 1169 E CB -0.268 29.435 29.700 0.004 0.000 0.741 1169 E HN 0.137 nan 8.360 nan 0.000 0.458 1170 V N 1.210 121.127 119.914 0.004 0.000 2.261 1170 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 1170 V C 2.298 178.394 176.094 0.004 0.000 1.047 1170 V CA 1.961 64.265 62.300 0.006 0.000 1.015 1170 V CB -1.068 30.759 31.823 0.006 0.000 0.642 1170 V HN 0.382 nan 8.190 nan 0.000 0.446 1171 A N 0.210 123.030 122.820 0.001 0.000 1.933 1171 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 1171 A C 2.402 179.983 177.584 -0.004 0.000 1.175 1171 A CA 2.637 54.672 52.037 -0.003 0.000 0.628 1171 A CB -0.690 18.308 19.000 -0.005 0.000 0.814 1171 A HN 0.563 nan 8.150 nan 0.000 0.444 1172 K N 0.275 120.674 120.400 -0.002 0.000 1.965 1172 K HA -0.178 4.142 4.320 -0.000 0.000 0.214 1172 K C 1.670 178.270 176.600 0.000 0.000 1.042 1172 K CA 1.818 58.103 56.287 -0.002 0.000 0.950 1172 K CB -1.553 30.946 32.500 -0.001 0.000 0.733 1172 K HN 0.591 nan 8.250 nan 0.000 0.441 1173 N N 0.958 119.661 118.700 0.004 0.000 2.314 1173 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 1173 N C 1.633 177.150 175.510 0.013 0.000 1.007 1173 N CA 1.374 54.429 53.050 0.009 0.000 0.883 1173 N CB -0.468 38.026 38.487 0.011 0.000 0.969 1173 N HN 0.414 nan 8.380 nan 0.000 0.441 1174 L N -0.081 121.148 121.223 0.010 0.000 2.129 1174 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 1174 L C 0.751 177.627 176.870 0.008 0.000 1.087 1174 L CA 0.854 55.702 54.840 0.013 0.000 0.757 1174 L CB -0.494 41.563 42.059 -0.002 0.000 0.896 1174 L HN 0.196 nan 8.230 nan 0.000 0.434 1175 N N 0.404 119.104 118.700 -0.000 0.000 2.780 1175 N HA -0.108 4.632 4.740 -0.000 0.000 0.250 1175 N C 1.023 176.539 175.510 0.010 0.000 1.409 1175 N CA 0.434 53.482 53.050 -0.003 0.000 0.965 1175 N CB -0.090 38.392 38.487 -0.007 0.000 1.314 1175 N HN 0.287 nan 8.380 nan 0.000 0.526 1176 E N -1.885 118.329 120.200 0.024 0.000 2.642 1176 E HA 0.170 4.520 4.350 -0.000 0.000 0.206 1176 E C 0.481 177.116 176.600 0.058 0.000 0.939 1176 E CA 0.200 56.619 56.400 0.032 0.000 1.372 1176 E CB 0.227 29.942 29.700 0.026 0.000 1.334 1176 E HN 0.137 nan 8.360 nan 0.000 0.709 1177 S N 0.627 116.373 115.700 0.076 0.000 2.356 1177 S HA 0.187 4.657 4.470 -0.000 0.000 0.219 1177 S C 1.075 175.806 174.600 0.219 0.000 1.036 1177 S CA -0.057 58.236 58.200 0.156 0.000 0.965 1177 S CB -0.066 63.245 63.200 0.186 0.000 0.864 1177 S HN 0.239 nan 8.310 nan 0.000 0.471 1178 L N 2.716 123.996 121.223 0.094 0.000 2.837 1178 L HA -0.120 4.220 4.340 -0.000 0.000 0.300 1178 L C 0.293 177.274 176.870 0.184 0.000 1.211 1178 L CA -0.301 54.564 54.840 0.041 0.000 0.890 1178 L CB -0.366 41.671 42.059 -0.036 0.000 1.200 1178 L HN 0.293 nan 8.230 nan 0.000 0.492 1179 I N 3.364 124.138 120.570 0.340 0.000 2.872 1179 I HA -0.115 4.055 4.170 -0.000 0.000 0.291 1179 I C 0.588 176.781 176.117 0.126 0.000 1.216 1179 I CA -0.102 61.359 61.300 0.268 0.000 1.424 1179 I CB 0.635 38.828 38.000 0.322 0.000 1.351 1179 I HN 0.610 nan 8.210 nan 0.000 0.592 1180 D N 7.001 127.453 120.400 0.086 0.000 2.501 1180 D HA -0.073 4.567 4.640 -0.000 0.000 0.268 1180 D C 1.167 177.495 176.300 0.047 0.000 1.361 1180 D CA 0.156 54.187 54.000 0.052 0.000 1.258 1180 D CB -0.348 40.474 40.800 0.036 0.000 1.136 1180 D HN 0.477 nan 8.370 nan 0.000 0.528 1181 L N 0.887 122.135 121.223 0.043 0.000 1.988 1181 L HA -0.293 4.047 4.340 -0.000 0.000 0.240 1181 L C 1.667 178.553 176.870 0.025 0.000 1.096 1181 L CA 1.769 56.628 54.840 0.032 0.000 0.827 1181 L CB -1.002 41.068 42.059 0.019 0.000 0.916 1181 L HN 0.558 nan 8.230 nan 0.000 0.440 1182 Q N 0.200 120.012 119.800 0.019 0.000 2.569 1182 Q HA 0.256 4.596 4.340 -0.000 0.000 0.226 1182 Q C -0.086 175.923 176.000 0.014 0.000 1.136 1182 Q CA -0.015 55.797 55.803 0.015 0.000 0.947 1182 Q CB 1.082 29.826 28.738 0.011 0.000 1.218 1182 Q HN 0.495 nan 8.270 nan 0.000 0.547 1183 E N 2.378 122.588 120.200 0.016 0.000 2.513 1183 E HA 0.148 4.498 4.350 -0.000 0.000 0.159 1183 E C -0.793 175.815 176.600 0.013 0.000 0.884 1183 E CA 0.020 56.428 56.400 0.013 0.000 1.351 1183 E CB 0.462 30.171 29.700 0.015 0.000 1.203 1183 E HN 0.663 nan 8.360 nan 0.000 0.584 1184 L N 0.000 121.232 121.223 0.015 0.000 2.949 1184 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1184 L CA 0.000 54.848 54.840 0.013 0.000 0.813 1184 L CB 0.000 42.069 42.059 0.017 0.000 0.961 1184 L HN 0.000 nan 8.230 nan 0.000 0.502