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_E DATA FIRST_RESID 901 DATA SEQUENCE NQKQIANQFN KAISQIQESL TTTSTALGKL QDVVNQNAQA LNTLVKQLXX 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 XXINASVVNI QEEIDRLNEV AKNLNESL 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 0.000 175.516 175.510 0.009 0.000 1.280 901 N CA 0.000 53.054 53.050 0.007 0.000 0.885 901 N CB 0.000 38.490 38.487 0.006 0.000 1.341 902 Q N 0.778 120.586 119.800 0.012 0.000 2.282 902 Q HA 0.277 4.617 4.340 0.000 0.000 0.206 902 Q C 0.189 176.206 176.000 0.029 0.000 0.878 902 Q CA 0.220 56.034 55.803 0.019 0.000 0.944 902 Q CB 0.703 29.451 28.738 0.017 0.000 1.100 902 Q HN 0.203 nan 8.270 nan 0.000 0.509 903 K N 0.499 120.913 120.400 0.023 0.000 2.469 903 K HA 0.079 4.399 4.320 0.000 0.000 0.201 903 K C 0.319 176.934 176.600 0.024 0.000 1.028 903 K CA 0.319 56.621 56.287 0.025 0.000 1.170 903 K CB 0.453 32.963 32.500 0.018 0.000 0.874 903 K HN 0.157 nan 8.250 nan 0.000 0.507 904 Q N 0.204 120.020 119.800 0.027 0.000 2.141 904 Q HA 0.321 4.661 4.340 0.000 0.000 0.295 904 Q C 0.284 176.305 176.000 0.034 0.000 0.870 904 Q CA 0.030 55.848 55.803 0.026 0.000 1.096 904 Q CB 0.596 29.345 28.738 0.018 0.000 1.288 904 Q HN 0.211 nan 8.270 nan 0.000 0.418 905 I N -2.037 118.562 120.570 0.049 0.000 4.305 905 I HA 0.057 4.227 4.170 0.000 0.000 0.284 905 I C 1.212 177.403 176.117 0.123 0.000 1.098 905 I CA 0.223 61.565 61.300 0.070 0.000 1.351 905 I CB -0.153 37.874 38.000 0.044 0.000 1.881 905 I HN 0.077 nan 8.210 nan 0.000 0.435 906 A N 1.268 124.155 122.820 0.112 0.000 2.292 906 A HA -0.047 4.273 4.320 0.000 0.000 0.205 906 A C 1.218 178.877 177.584 0.125 0.000 1.243 906 A CA 1.496 53.628 52.037 0.159 0.000 0.783 906 A CB -0.744 18.319 19.000 0.104 0.000 0.760 906 A HN 0.579 nan 8.150 nan 0.000 0.498 907 N N -2.190 116.569 118.700 0.099 0.000 2.200 907 N HA -0.017 4.723 4.740 0.000 0.000 0.233 907 N C 1.449 176.991 175.510 0.053 0.000 1.236 907 N CA 0.333 53.411 53.050 0.045 0.000 0.845 907 N CB -0.172 38.331 38.487 0.027 0.000 1.257 907 N HN 0.628 nan 8.380 nan 0.000 0.472 908 Q N -0.048 119.804 119.800 0.087 0.000 2.297 908 Q HA -0.010 4.330 4.340 0.000 0.000 0.204 908 Q C 1.419 177.506 176.000 0.146 0.000 0.962 908 Q CA 0.950 56.805 55.803 0.086 0.000 0.879 908 Q CB 0.089 28.873 28.738 0.077 0.000 0.947 908 Q HN 0.215 nan 8.270 nan 0.000 0.462 909 F N 0.901 120.851 119.950 -0.000 0.000 2.123 909 F HA 0.026 4.553 4.527 -0.000 0.000 0.289 909 F C 1.544 177.344 175.800 -0.000 0.000 1.099 909 F CA 1.417 59.417 58.000 -0.000 0.000 1.234 909 F CB -0.754 38.246 39.000 -0.000 0.000 1.034 909 F HN 0.035 nan 8.300 nan 0.000 0.479 910 N N 0.377 118.916 118.700 -0.267 0.000 2.322 910 N HA -0.219 4.521 4.740 0.000 0.000 0.189 910 N C 1.647 177.031 175.510 -0.210 0.000 1.012 910 N CA 1.220 54.056 53.050 -0.357 0.000 0.880 910 N CB -0.073 38.305 38.487 -0.181 0.000 0.967 910 N HN 0.408 nan 8.380 nan 0.000 0.439 911 K N 0.910 121.251 120.400 -0.098 0.000 2.029 911 K HA 0.061 4.381 4.320 0.000 0.000 0.205 911 K C 2.292 178.865 176.600 -0.045 0.000 1.042 911 K CA 0.767 57.023 56.287 -0.052 0.000 0.949 911 K CB -0.156 32.340 32.500 -0.008 0.000 0.740 911 K HN 0.039 nan 8.250 nan 0.000 0.442 912 A N 2.070 124.891 122.820 0.002 0.000 1.894 912 A HA -0.274 4.046 4.320 0.000 0.000 0.220 912 A C 2.117 179.701 177.584 -0.001 0.000 1.237 912 A CA 2.098 54.163 52.037 0.046 0.000 0.660 912 A CB -1.208 17.900 19.000 0.180 0.000 0.835 912 A HN 0.296 nan 8.150 nan 0.000 0.461 913 I N -0.463 120.055 120.570 -0.087 0.000 2.399 913 I HA -0.265 3.905 4.170 0.000 0.000 0.254 913 I C 2.644 178.721 176.117 -0.067 0.000 1.146 913 I CA 1.287 62.528 61.300 -0.098 0.000 1.412 913 I CB -0.398 37.454 38.000 -0.245 0.000 1.076 913 I HN 0.313 nan 8.210 nan 0.000 0.432 914 S N 0.250 115.910 115.700 -0.067 0.000 2.336 914 S HA -0.179 4.291 4.470 0.000 0.000 0.214 914 S C 1.930 176.516 174.600 -0.024 0.000 1.032 914 S CA 1.116 59.288 58.200 -0.046 0.000 1.001 914 S CB -0.226 62.947 63.200 -0.044 0.000 0.953 914 S HN 0.452 nan 8.310 nan 0.000 0.430 915 Q N 0.451 120.242 119.800 -0.015 0.000 2.242 915 Q HA -0.177 4.163 4.340 0.000 0.000 0.211 915 Q C 2.085 178.084 176.000 -0.002 0.000 0.992 915 Q CA 1.173 56.973 55.803 -0.005 0.000 0.889 915 Q CB -0.535 28.204 28.738 0.002 0.000 0.913 915 Q HN 0.514 nan 8.270 nan 0.000 0.422 916 I N 0.785 121.355 120.570 -0.001 0.000 2.193 916 I HA -0.207 3.963 4.170 0.000 0.000 0.240 916 I C 2.373 178.489 176.117 -0.002 0.000 1.084 916 I CA 1.210 62.513 61.300 0.005 0.000 1.365 916 I CB -1.560 36.449 38.000 0.015 0.000 1.064 916 I HN 0.244 nan 8.210 nan 0.000 0.410 917 Q N 1.398 121.192 119.800 -0.011 0.000 2.062 917 Q HA -0.246 4.094 4.340 0.000 0.000 0.209 917 Q C 1.645 177.640 176.000 -0.009 0.000 0.996 917 Q CA 2.106 57.901 55.803 -0.013 0.000 0.859 917 Q CB -0.434 28.290 28.738 -0.024 0.000 0.920 917 Q HN 0.650 nan 8.270 nan 0.000 0.415 918 E N 0.527 120.721 120.200 -0.010 0.000 2.485 918 E HA -0.039 4.311 4.350 0.000 0.000 0.194 918 E C 1.287 177.885 176.600 -0.004 0.000 1.098 918 E CA 0.679 57.074 56.400 -0.007 0.000 0.878 918 E CB 0.088 29.783 29.700 -0.009 0.000 0.939 918 E HN 0.309 nan 8.360 nan 0.000 0.503 919 S N -0.299 115.400 115.700 -0.002 0.000 2.524 919 S HA 0.142 4.612 4.470 0.000 0.000 0.215 919 S C 1.705 176.305 174.600 0.001 0.000 0.986 919 S CA -0.300 57.901 58.200 0.001 0.000 0.911 919 S CB 0.005 63.207 63.200 0.004 0.000 0.805 919 S HN 0.161 nan 8.310 nan 0.000 0.501 920 L N 0.941 122.164 121.223 0.000 0.000 2.168 920 L HA 0.068 4.408 4.340 0.000 0.000 0.203 920 L C 2.778 179.647 176.870 -0.000 0.000 1.078 920 L CA 1.137 55.978 54.840 0.001 0.000 0.780 920 L CB -1.166 40.893 42.059 0.001 0.000 0.939 920 L HN 0.248 nan 8.230 nan 0.000 0.451 921 T N -0.632 113.921 114.554 -0.002 0.000 2.684 921 T HA -0.182 4.168 4.350 0.000 0.000 0.267 921 T C 1.865 176.565 174.700 -0.001 0.000 1.036 921 T CA 2.062 64.161 62.100 -0.002 0.000 1.148 921 T CB -0.234 68.632 68.868 -0.004 0.000 0.863 921 T HN 0.300 nan 8.240 nan 0.000 0.436 922 T N 1.670 116.223 114.554 -0.001 0.000 2.881 922 T HA -0.100 4.250 4.350 0.000 0.000 0.270 922 T C 2.122 176.822 174.700 0.000 0.000 1.068 922 T CA 1.461 63.560 62.100 -0.000 0.000 1.131 922 T CB -0.474 68.394 68.868 -0.000 0.000 0.871 922 T HN 0.446 nan 8.240 nan 0.000 0.479 923 T N 1.882 116.437 114.554 0.001 0.000 2.668 923 T HA -0.072 4.278 4.350 0.000 0.000 0.258 923 T C 2.449 177.150 174.700 0.001 0.000 1.051 923 T CA 1.356 63.457 62.100 0.001 0.000 1.155 923 T CB -0.530 68.339 68.868 0.002 0.000 0.864 923 T HN 0.403 nan 8.240 nan 0.000 0.413 924 S N 2.014 117.715 115.700 0.001 0.000 2.404 924 S HA -0.231 4.240 4.470 0.000 0.000 0.230 924 S C 2.324 176.924 174.600 0.000 0.000 1.046 924 S CA 2.049 60.249 58.200 0.000 0.000 1.135 924 S CB -1.423 61.777 63.200 -0.000 0.000 1.056 924 S HN 0.545 nan 8.310 nan 0.000 0.426 925 T N 2.812 117.366 114.554 -0.000 0.000 2.653 925 T HA -0.188 4.162 4.350 0.000 0.000 0.268 925 T C 1.990 176.690 174.700 -0.000 0.000 1.035 925 T CA 1.555 63.654 62.100 -0.000 0.000 1.154 925 T CB -0.823 68.044 68.868 -0.001 0.000 0.862 925 T HN 0.575 nan 8.240 nan 0.000 0.441 926 A N 0.108 122.928 122.820 0.000 0.000 2.234 926 A HA 0.093 4.413 4.320 0.000 0.000 0.216 926 A C 1.999 179.583 177.584 0.001 0.000 1.167 926 A CA 1.043 53.080 52.037 0.000 0.000 0.698 926 A CB -0.548 18.452 19.000 0.001 0.000 0.779 926 A HN 0.574 nan 8.150 nan 0.000 0.475 927 L N -3.449 117.774 121.223 0.001 0.000 2.806 927 L HA 0.193 4.533 4.340 0.000 0.000 0.242 927 L C 2.493 179.363 176.870 0.000 0.000 1.068 927 L CA 0.539 55.380 54.840 0.001 0.000 0.923 927 L CB -0.750 41.309 42.059 0.001 0.000 1.364 927 L HN 0.322 nan 8.230 nan 0.000 0.511 928 G N 1.367 110.167 108.800 0.000 0.000 2.469 928 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 928 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 928 G C 1.571 176.471 174.900 -0.000 0.000 1.136 928 G CA 0.921 46.022 45.100 0.000 0.000 0.759 928 G HN 0.296 nan 8.290 nan 0.000 0.562 929 K N -0.693 119.707 120.400 -0.000 0.000 2.284 929 K HA 0.235 4.555 4.320 0.000 0.000 0.198 929 K C 2.157 178.757 176.600 0.000 0.000 1.048 929 K CA 0.201 56.488 56.287 -0.000 0.000 0.987 929 K CB 0.016 32.516 32.500 -0.000 0.000 0.800 929 K HN 0.287 nan 8.250 nan 0.000 0.486 930 L N 1.546 122.770 121.223 0.000 0.000 2.313 930 L HA -0.057 4.283 4.340 0.000 0.000 0.214 930 L C 2.387 179.257 176.870 0.000 0.000 1.119 930 L CA 1.434 56.275 54.840 0.000 0.000 0.809 930 L CB -0.291 41.768 42.059 0.000 0.000 0.933 930 L HN 0.065 nan 8.230 nan 0.000 0.449 931 Q N 0.143 119.943 119.800 0.000 0.000 2.061 931 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 931 Q C 1.649 177.650 176.000 0.000 0.000 0.984 931 Q CA 2.589 58.392 55.803 0.000 0.000 0.846 931 Q CB -0.375 28.363 28.738 0.000 0.000 0.902 931 Q HN 0.579 nan 8.270 nan 0.000 0.421 932 D N -0.449 119.951 120.400 0.000 0.000 2.084 932 D HA -0.144 4.496 4.640 0.000 0.000 0.194 932 D C 1.923 178.223 176.300 0.000 0.000 0.990 932 D CA 1.862 55.862 54.000 0.000 0.000 0.826 932 D CB -0.206 40.594 40.800 -0.000 0.000 0.971 932 D HN 0.218 nan 8.370 nan 0.000 0.453 933 V N 0.332 120.246 119.914 0.000 0.000 2.453 933 V HA -0.208 3.912 4.120 0.000 0.000 0.252 933 V C 2.389 178.483 176.094 0.000 0.000 1.068 933 V CA 1.075 63.375 62.300 0.000 0.000 1.070 933 V CB -0.627 31.196 31.823 0.000 0.000 0.664 933 V HN 0.107 nan 8.190 nan 0.000 0.461 934 V N 0.790 120.705 119.914 0.000 0.000 2.548 934 V HA -0.148 3.972 4.120 0.000 0.000 0.249 934 V C 1.724 177.818 176.094 0.000 0.000 1.055 934 V CA 2.007 64.308 62.300 0.000 0.000 1.065 934 V CB -0.844 30.979 31.823 0.000 0.000 0.681 934 V HN 0.691 nan 8.190 nan 0.000 0.462 935 N N -0.593 118.107 118.700 0.000 0.000 2.270 935 N HA -0.012 4.728 4.740 0.000 0.000 0.198 935 N C 1.598 177.108 175.510 0.000 0.000 1.117 935 N CA 0.012 53.062 53.050 0.000 0.000 0.845 935 N CB 0.346 38.833 38.487 0.000 0.000 0.980 935 N HN 0.565 nan 8.380 nan 0.000 0.486 936 Q N 1.330 121.131 119.800 0.000 0.000 2.084 936 Q HA 0.029 4.369 4.340 0.000 0.000 0.194 936 Q C 1.171 177.172 176.000 0.000 0.000 0.969 936 Q CA 1.196 56.999 55.803 0.000 0.000 0.829 936 Q CB 0.258 28.997 28.738 0.000 0.000 0.904 936 Q HN 0.147 nan 8.270 nan 0.000 0.464 937 N N 0.969 119.669 118.700 0.000 0.000 2.270 937 N HA -0.046 4.694 4.740 0.000 0.000 0.181 937 N C 1.317 176.827 175.510 0.000 0.000 1.016 937 N CA 1.127 54.178 53.050 0.000 0.000 0.870 937 N CB -0.506 37.981 38.487 0.000 0.000 0.979 937 N HN 0.378 nan 8.380 nan 0.000 0.431 938 A N 0.841 123.661 122.820 0.000 0.000 2.285 938 A HA -0.186 4.134 4.320 0.000 0.000 0.214 938 A C 1.736 179.320 177.584 0.000 0.000 1.188 938 A CA 1.404 53.442 52.037 0.000 0.000 0.707 938 A CB -0.460 18.540 19.000 0.000 0.000 0.771 938 A HN 0.635 nan 8.150 nan 0.000 0.488 939 Q N -3.746 116.054 119.800 0.000 0.000 2.237 939 Q HA 0.396 4.736 4.340 0.000 0.000 0.254 939 Q C 1.664 177.664 176.000 0.000 0.000 0.771 939 Q CA 0.546 56.349 55.803 0.000 0.000 0.958 939 Q CB -0.339 28.399 28.738 0.000 0.000 1.202 939 Q HN 0.356 nan 8.270 nan 0.000 0.492 940 A N 1.409 124.229 122.820 0.000 0.000 2.067 940 A HA 0.065 4.385 4.320 0.000 0.000 0.219 940 A C 1.968 179.552 177.584 0.000 0.000 1.158 940 A CA 0.628 52.665 52.037 0.000 0.000 0.661 940 A CB -0.391 18.609 19.000 0.000 0.000 0.801 940 A HN 0.347 nan 8.150 nan 0.000 0.452 941 L N -0.442 120.781 121.223 0.000 0.000 2.007 941 L HA -0.160 4.180 4.340 0.000 0.000 0.205 941 L C 2.403 179.273 176.870 0.000 0.000 1.073 941 L CA 1.034 55.874 54.840 0.000 0.000 0.744 941 L CB -0.476 41.584 42.059 0.000 0.000 0.898 941 L HN 0.397 nan 8.230 nan 0.000 0.435 942 N N -0.272 118.428 118.700 0.000 0.000 2.002 942 N HA -0.228 4.512 4.740 0.000 0.000 0.199 942 N C 1.614 177.124 175.510 0.000 0.000 1.067 942 N CA 2.371 55.421 53.050 0.000 0.000 0.870 942 N CB -1.032 37.455 38.487 0.000 0.000 1.073 942 N HN 0.280 nan 8.380 nan 0.000 0.432 943 T N 2.224 116.778 114.554 0.000 0.000 2.755 943 T HA -0.198 4.152 4.350 0.000 0.000 0.266 943 T C 1.826 176.526 174.700 0.000 0.000 1.041 943 T CA 1.012 63.112 62.100 0.000 0.000 1.147 943 T CB -0.429 68.439 68.868 0.000 0.000 0.847 943 T HN 0.146 nan 8.240 nan 0.000 0.478 944 L N 0.431 121.654 121.223 0.000 0.000 2.362 944 L HA 0.071 4.411 4.340 0.000 0.000 0.219 944 L C 1.901 178.772 176.870 0.000 0.000 1.134 944 L CA 1.114 55.954 54.840 0.000 0.000 0.807 944 L CB -0.312 41.747 42.059 0.000 0.000 0.927 944 L HN 0.121 nan 8.230 nan 0.000 0.447 945 V N -1.488 118.426 119.914 0.000 0.000 2.939 945 V HA 0.006 4.126 4.120 0.000 0.000 0.228 945 V C 2.130 178.224 176.094 0.000 0.000 1.162 945 V CA 0.759 63.059 62.300 0.000 0.000 1.222 945 V CB 0.029 31.852 31.823 0.000 0.000 1.053 945 V HN 0.343 nan 8.190 nan 0.000 0.504 946 K N 1.015 121.415 120.400 0.000 0.000 2.170 946 K HA -0.401 3.919 4.320 0.000 0.000 0.217 946 K C 1.997 178.597 176.600 0.000 0.000 0.877 946 K CA 3.012 59.300 56.287 0.000 0.000 0.997 946 K CB -0.907 31.593 32.500 0.000 0.000 0.964 946 K HN 0.592 nan 8.250 nan 0.000 0.519 947 Q N -0.041 119.759 119.800 0.000 0.000 2.112 947 Q HA -0.124 4.216 4.340 0.000 0.000 0.206 947 Q C 0.919 176.919 176.000 0.000 0.000 0.987 947 Q CA 1.272 57.075 55.803 0.000 0.000 0.858 947 Q CB -0.419 28.319 28.738 0.000 0.000 0.905 947 Q HN 0.226 nan 8.270 nan 0.000 0.420 1154 N N 1.722 120.422 118.700 0.000 0.000 2.521 1154 N HA 0.594 5.334 4.740 0.000 0.000 0.269 1154 N C -1.380 174.130 175.510 0.000 0.000 1.079 1154 N CA -0.100 52.950 53.050 0.000 0.000 0.980 1154 N CB 2.271 40.758 38.487 0.000 0.000 1.667 1154 N HN 0.067 nan 8.380 nan 0.000 0.498 1155 A N 2.287 125.107 122.820 0.000 0.000 2.316 1155 A HA 0.407 4.727 4.320 0.000 0.000 0.324 1155 A C -0.283 177.301 177.584 0.000 0.000 1.375 1155 A CA -0.439 51.598 52.037 0.000 0.000 0.882 1155 A CB 0.984 19.984 19.000 0.000 0.000 1.152 1155 A HN 0.430 nan 8.150 nan 0.000 0.512 1156 S N 2.227 117.927 115.700 0.000 0.000 2.523 1156 S HA 0.420 4.890 4.470 0.000 0.000 0.275 1156 S C 1.014 175.615 174.600 0.000 0.000 1.281 1156 S CA -0.114 58.087 58.200 0.000 0.000 1.050 1156 S CB 0.080 63.280 63.200 0.000 0.000 0.937 1156 S HN 1.439 nan 8.310 nan 0.000 0.492 1157 V N 4.437 124.351 119.914 0.000 0.000 4.164 1157 V HA 0.662 4.782 4.120 0.000 0.000 0.262 1157 V C 0.130 176.225 176.094 0.000 0.000 0.858 1157 V CA 0.028 62.328 62.300 0.000 0.000 0.792 1157 V CB -0.403 31.421 31.823 0.000 0.000 1.143 1157 V HN 0.640 nan 8.190 nan 0.000 0.368 1158 V N 1.117 121.031 119.914 0.000 0.000 2.950 1158 V HA 0.478 4.598 4.120 0.000 0.000 0.295 1158 V C -1.243 174.851 176.094 0.001 0.000 1.297 1158 V CA -0.349 61.952 62.300 0.001 0.000 0.962 1158 V CB 1.787 33.610 31.823 0.001 0.000 1.081 1158 V HN 1.095 nan 8.190 nan 0.000 0.432 1159 N N 4.659 123.359 118.700 0.001 0.000 2.648 1159 N HA 0.356 5.096 4.740 0.000 0.000 0.261 1159 N C -0.295 175.216 175.510 0.001 0.000 1.138 1159 N CA -0.332 52.719 53.050 0.001 0.000 0.804 1159 N CB 1.397 39.884 38.487 0.001 0.000 1.237 1159 N HN 0.779 nan 8.380 nan 0.000 0.532 1160 I N -0.292 120.278 120.570 0.001 0.000 3.816 1160 I HA 0.288 4.458 4.170 0.000 0.000 0.334 1160 I C 0.988 177.105 176.117 0.001 0.000 1.551 1160 I CA -0.450 60.850 61.300 0.001 0.000 1.153 1160 I CB 0.628 38.629 38.000 0.001 0.000 1.197 1160 I HN 0.048 nan 8.210 nan 0.000 0.439 1161 Q N 1.903 121.704 119.800 0.001 0.000 2.096 1161 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 1161 Q C 1.727 177.728 176.000 0.001 0.000 0.982 1161 Q CA 1.886 57.690 55.803 0.001 0.000 0.850 1161 Q CB -0.101 28.637 28.738 0.000 0.000 0.901 1161 Q HN 0.695 nan 8.270 nan 0.000 0.422 1162 E N 0.377 120.577 120.200 0.001 0.000 2.047 1162 E HA -0.164 4.186 4.350 0.000 0.000 0.191 1162 E C 1.910 178.511 176.600 0.001 0.000 0.987 1162 E CA 0.746 57.146 56.400 0.001 0.000 0.799 1162 E CB 0.059 29.759 29.700 0.001 0.000 0.752 1162 E HN 0.318 nan 8.360 nan 0.000 0.449 1163 E N 0.865 121.066 120.200 0.001 0.000 2.097 1163 E HA -0.159 4.191 4.350 0.000 0.000 0.196 1163 E C 1.797 178.398 176.600 0.001 0.000 1.000 1163 E CA 0.853 57.254 56.400 0.002 0.000 0.804 1163 E CB -0.097 29.604 29.700 0.002 0.000 0.740 1163 E HN 0.242 nan 8.360 nan 0.000 0.454 1164 I N 0.940 121.511 120.570 0.001 0.000 3.564 1164 I HA -0.056 4.114 4.170 0.000 0.000 0.294 1164 I C 0.259 176.376 176.117 0.000 0.000 1.289 1164 I CA 0.778 62.079 61.300 0.001 0.000 1.325 1164 I CB -0.377 37.624 38.000 0.000 0.000 1.039 1164 I HN -0.035 nan 8.210 nan 0.000 0.474 1165 D N -0.001 120.400 120.400 0.001 0.000 2.479 1165 D HA 0.050 4.690 4.640 0.000 0.000 0.218 1165 D C 1.781 178.082 176.300 0.001 0.000 1.177 1165 D CA 0.128 54.128 54.000 0.000 0.000 0.830 1165 D CB 0.751 41.551 40.800 0.001 0.000 1.014 1165 D HN 0.150 nan 8.370 nan 0.000 0.503 1166 R N 0.352 120.853 120.500 0.001 0.000 2.055 1166 R HA 0.245 4.585 4.340 0.000 0.000 0.190 1166 R C 1.837 178.138 176.300 0.002 0.000 1.443 1166 R CA 0.404 56.505 56.100 0.002 0.000 1.188 1166 R CB -0.900 29.401 30.300 0.002 0.000 1.068 1166 R HN -0.068 nan 8.270 nan 0.000 0.475 1167 L N 1.867 123.091 121.223 0.002 0.000 2.151 1167 L HA -0.334 4.006 4.340 0.000 0.000 0.219 1167 L C 1.919 178.789 176.870 0.001 0.000 1.083 1167 L CA 1.921 56.762 54.840 0.002 0.000 0.782 1167 L CB -0.827 41.233 42.059 0.002 0.000 0.891 1167 L HN 0.365 nan 8.230 nan 0.000 0.439 1168 N N -0.193 118.507 118.700 -0.000 0.000 2.135 1168 N HA -0.164 4.576 4.740 0.000 0.000 0.186 1168 N C 2.131 177.640 175.510 -0.002 0.000 1.027 1168 N CA 1.731 54.780 53.050 -0.001 0.000 0.849 1168 N CB -0.247 38.239 38.487 -0.001 0.000 1.002 1168 N HN 0.541 nan 8.380 nan 0.000 0.425 1169 E N 1.436 121.636 120.200 -0.001 0.000 2.077 1169 E HA -0.058 4.292 4.350 0.000 0.000 0.193 1169 E C 2.135 178.735 176.600 -0.000 0.000 0.989 1169 E CA 1.243 57.643 56.400 -0.001 0.000 0.800 1169 E CB -1.032 28.668 29.700 0.000 0.000 0.746 1169 E HN 0.171 nan 8.360 nan 0.000 0.452 1170 V N 0.440 120.355 119.914 0.001 0.000 3.330 1170 V HA 0.003 4.123 4.120 0.000 0.000 0.273 1170 V C 2.460 178.554 176.094 0.000 0.000 1.179 1170 V CA 1.389 63.691 62.300 0.003 0.000 1.174 1170 V CB -1.030 30.796 31.823 0.006 0.000 0.794 1170 V HN 0.680 nan 8.190 nan 0.000 0.527 1171 A N 0.119 122.938 122.820 -0.003 0.000 1.887 1171 A HA 0.001 4.321 4.320 0.000 0.000 0.210 1171 A C 2.278 179.856 177.584 -0.010 0.000 1.221 1171 A CA 1.156 53.189 52.037 -0.007 0.000 0.635 1171 A CB -0.262 18.734 19.000 -0.007 0.000 0.881 1171 A HN 0.403 nan 8.150 nan 0.000 0.456 1172 K N 0.043 120.438 120.400 -0.008 0.000 2.025 1172 K HA -0.123 4.197 4.320 0.000 0.000 0.207 1172 K C 0.858 177.452 176.600 -0.009 0.000 1.049 1172 K CA 1.586 57.867 56.287 -0.010 0.000 0.933 1172 K CB -0.231 32.265 32.500 -0.007 0.000 0.714 1172 K HN 0.395 nan 8.250 nan 0.000 0.438 1173 N N 0.654 119.351 118.700 -0.005 0.000 2.678 1173 N HA -0.055 4.685 4.740 0.000 0.000 0.199 1173 N C 0.123 175.631 175.510 -0.003 0.000 1.353 1173 N CA 0.474 53.523 53.050 -0.002 0.000 0.916 1173 N CB 0.112 38.600 38.487 0.001 0.000 1.057 1173 N HN 0.213 nan 8.380 nan 0.000 0.449 1174 L N -1.024 120.193 121.223 -0.010 0.000 2.959 1174 L HA 0.225 4.565 4.340 0.000 0.000 0.259 1174 L C 0.600 177.451 176.870 -0.032 0.000 1.185 1174 L CA 0.061 54.892 54.840 -0.015 0.000 0.998 1174 L CB 0.136 42.184 42.059 -0.018 0.000 1.337 1174 L HN 0.237 nan 8.230 nan 0.000 0.555 1175 N N -0.033 118.651 118.700 -0.027 0.000 2.412 1175 N HA -0.076 4.665 4.740 0.000 0.000 0.184 1175 N C 0.884 176.377 175.510 -0.029 0.000 1.101 1175 N CA 0.104 53.133 53.050 -0.035 0.000 0.881 1175 N CB 0.428 38.899 38.487 -0.027 0.000 0.969 1175 N HN 0.290 nan 8.380 nan 0.000 0.459 1176 E N 0.497 120.687 120.200 -0.016 0.000 2.478 1176 E HA 0.020 4.370 4.350 0.000 0.000 0.198 1176 E C 0.005 176.605 176.600 -0.001 0.000 1.046 1176 E CA 0.393 56.791 56.400 -0.004 0.000 0.870 1176 E CB 0.108 29.812 29.700 0.006 0.000 0.818 1176 E HN -0.018 nan 8.360 nan 0.000 0.527 1177 S N 1.147 116.834 115.700 -0.022 0.000 2.474 1177 S HA 0.467 4.937 4.470 0.000 0.000 0.320 1177 S C -0.218 174.313 174.600 -0.115 0.000 1.067 1177 S CA -0.418 57.761 58.200 -0.034 0.000 1.127 1177 S CB 0.140 63.311 63.200 -0.049 0.000 0.971 1177 S HN 0.079 nan 8.310 nan 0.000 0.472 1178 L N 0.000 121.189 121.223 -0.057 0.000 2.949 1178 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1178 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 1178 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 1178 L HN 0.000 nan 8.230 nan 0.000 0.502