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_C 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 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 0.000 176.007 176.000 0.012 0.000 1.003 902 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 902 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 903 K N 1.865 122.272 120.400 0.012 0.000 2.184 903 K HA -0.296 4.024 4.320 -0.000 0.000 0.210 903 K C 1.357 177.971 176.600 0.024 0.000 1.048 903 K CA 2.260 58.558 56.287 0.018 0.000 0.931 903 K CB -0.301 32.207 32.500 0.013 0.000 0.718 903 K HN 0.452 nan 8.250 nan 0.000 0.465 904 Q N 0.264 120.076 119.800 0.020 0.000 2.036 904 Q HA 0.081 4.421 4.340 -0.000 0.000 0.195 904 Q C 2.421 178.440 176.000 0.032 0.000 0.971 904 Q CA 0.756 56.573 55.803 0.023 0.000 0.826 904 Q CB -0.129 28.619 28.738 0.017 0.000 0.896 904 Q HN 0.160 nan 8.270 nan 0.000 0.449 905 I N 1.906 122.492 120.570 0.027 0.000 2.290 905 I HA -0.340 3.830 4.170 -0.000 0.000 0.253 905 I C 2.332 178.485 176.117 0.060 0.000 1.112 905 I CA 1.547 62.866 61.300 0.031 0.000 1.377 905 I CB -1.671 36.334 38.000 0.010 0.000 1.060 905 I HN 0.200 nan 8.210 nan 0.000 0.428 906 A N 1.569 124.426 122.820 0.061 0.000 1.836 906 A HA -0.265 4.055 4.320 -0.000 0.000 0.215 906 A C 2.154 179.830 177.584 0.152 0.000 1.214 906 A CA 2.119 54.220 52.037 0.107 0.000 0.636 906 A CB -1.112 17.936 19.000 0.080 0.000 0.847 906 A HN 0.427 nan 8.150 nan 0.000 0.451 907 N N -0.612 118.144 118.700 0.093 0.000 2.165 907 N HA -0.325 4.415 4.740 -0.000 0.000 0.200 907 N C 1.889 177.441 175.510 0.070 0.000 0.991 907 N CA 2.294 55.383 53.050 0.065 0.000 0.904 907 N CB -0.543 37.967 38.487 0.038 0.000 1.068 907 N HN 0.667 nan 8.380 nan 0.000 0.530 908 Q N -0.461 119.387 119.800 0.081 0.000 2.082 908 Q HA -0.203 4.137 4.340 -0.000 0.000 0.211 908 Q C 1.921 177.992 176.000 0.119 0.000 1.002 908 Q CA 2.038 57.890 55.803 0.080 0.000 0.868 908 Q CB -0.344 28.444 28.738 0.082 0.000 0.931 908 Q HN 0.402 nan 8.270 nan 0.000 0.414 909 F N 1.225 121.175 119.950 -0.000 0.000 2.010 909 F HA -0.269 4.258 4.527 -0.000 0.000 0.296 909 F C 1.657 177.457 175.800 -0.000 0.000 1.146 909 F CA 2.225 60.225 58.000 -0.000 0.000 1.181 909 F CB -0.870 38.130 39.000 -0.000 0.000 0.965 909 F HN 0.121 nan 8.300 nan 0.000 0.480 910 N N 0.472 119.089 118.700 -0.138 0.000 2.069 910 N HA -0.235 4.505 4.740 -0.000 0.000 0.196 910 N C 1.788 177.177 175.510 -0.201 0.000 1.024 910 N CA 2.259 55.151 53.050 -0.263 0.000 0.869 910 N CB -0.319 38.123 38.487 -0.075 0.000 1.035 910 N HN 0.381 nan 8.380 nan 0.000 0.434 911 K N 0.139 120.483 120.400 -0.093 0.000 2.007 911 K HA 0.109 4.429 4.320 -0.000 0.000 0.206 911 K C 1.688 178.243 176.600 -0.075 0.000 1.047 911 K CA 1.068 57.315 56.287 -0.066 0.000 0.937 911 K CB -0.188 32.298 32.500 -0.025 0.000 0.718 911 K HN 0.175 nan 8.250 nan 0.000 0.438 912 A N 0.726 123.513 122.820 -0.055 0.000 2.292 912 A HA -0.089 4.231 4.320 -0.000 0.000 0.205 912 A C 1.457 178.986 177.584 -0.092 0.000 1.243 912 A CA 1.041 53.056 52.037 -0.037 0.000 0.783 912 A CB -0.419 18.595 19.000 0.024 0.000 0.760 912 A HN 0.156 nan 8.150 nan 0.000 0.498 913 I N -2.714 117.753 120.570 -0.171 0.000 3.570 913 I HA 0.024 4.194 4.170 -0.000 0.000 0.270 913 I C 2.460 178.494 176.117 -0.138 0.000 1.162 913 I CA 1.313 62.482 61.300 -0.218 0.000 1.413 913 I CB -0.646 37.096 38.000 -0.431 0.000 1.437 913 I HN 0.221 nan 8.210 nan 0.000 0.457 914 S N 0.137 115.762 115.700 -0.125 0.000 2.387 914 S HA -0.289 4.181 4.470 -0.000 0.000 0.230 914 S C 2.039 176.604 174.600 -0.059 0.000 1.035 914 S CA 1.870 60.020 58.200 -0.083 0.000 1.014 914 S CB -0.152 63.006 63.200 -0.069 0.000 0.836 914 S HN 0.348 nan 8.310 nan 0.000 0.466 915 Q N 0.926 120.694 119.800 -0.054 0.000 2.014 915 Q HA -0.091 4.249 4.340 -0.000 0.000 0.207 915 Q C 2.083 178.063 176.000 -0.033 0.000 0.993 915 Q CA 2.092 57.873 55.803 -0.036 0.000 0.850 915 Q CB -0.512 28.207 28.738 -0.030 0.000 0.916 915 Q HN 0.508 nan 8.270 nan 0.000 0.417 916 I N 1.227 121.774 120.570 -0.038 0.000 2.065 916 I HA -0.397 3.773 4.170 -0.000 0.000 0.236 916 I C 2.294 178.394 176.117 -0.027 0.000 1.028 916 I CA 2.146 63.428 61.300 -0.029 0.000 1.299 916 I CB -2.021 35.959 38.000 -0.032 0.000 1.015 916 I HN 0.514 nan 8.210 nan 0.000 0.396 917 Q N 0.451 120.230 119.800 -0.035 0.000 2.242 917 Q HA -0.262 4.077 4.340 -0.000 0.000 0.211 917 Q C 1.778 177.764 176.000 -0.022 0.000 0.992 917 Q CA 1.515 57.301 55.803 -0.028 0.000 0.889 917 Q CB -0.670 28.047 28.738 -0.035 0.000 0.913 917 Q HN 0.559 nan 8.270 nan 0.000 0.422 918 E N 1.228 121.414 120.200 -0.024 0.000 2.049 918 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 918 E C 2.191 178.782 176.600 -0.014 0.000 1.007 918 E CA 1.419 57.807 56.400 -0.019 0.000 0.809 918 E CB -0.215 29.474 29.700 -0.019 0.000 0.749 918 E HN 0.374 nan 8.360 nan 0.000 0.450 919 S N 1.361 117.053 115.700 -0.014 0.000 2.426 919 S HA -0.171 4.299 4.470 -0.000 0.000 0.220 919 S C 2.215 176.809 174.600 -0.009 0.000 1.040 919 S CA 1.144 59.338 58.200 -0.010 0.000 1.094 919 S CB -0.764 62.431 63.200 -0.009 0.000 1.072 919 S HN 0.205 nan 8.310 nan 0.000 0.415 920 L N 0.996 122.213 121.223 -0.010 0.000 2.166 920 L HA -0.351 3.989 4.340 -0.000 0.000 0.228 920 L C 2.628 179.493 176.870 -0.008 0.000 1.101 920 L CA 1.882 56.717 54.840 -0.009 0.000 0.821 920 L CB -1.605 40.448 42.059 -0.010 0.000 0.908 920 L HN 0.419 nan 8.230 nan 0.000 0.447 921 T N -1.411 113.137 114.554 -0.010 0.000 2.595 921 T HA -0.228 4.122 4.350 -0.000 0.000 0.264 921 T C 1.793 176.489 174.700 -0.007 0.000 1.058 921 T CA 2.114 64.209 62.100 -0.009 0.000 1.166 921 T CB -0.473 68.389 68.868 -0.010 0.000 0.863 921 T HN 0.421 nan 8.240 nan 0.000 0.415 922 T N 2.007 116.557 114.554 -0.007 0.000 2.597 922 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 922 T C 2.228 176.925 174.700 -0.005 0.000 1.053 922 T CA 2.004 64.100 62.100 -0.006 0.000 1.165 922 T CB -1.040 67.824 68.868 -0.006 0.000 0.863 922 T HN 0.438 nan 8.240 nan 0.000 0.427 923 T N 2.561 117.112 114.554 -0.005 0.000 2.544 923 T HA -0.183 4.167 4.350 -0.000 0.000 0.264 923 T C 2.335 177.033 174.700 -0.003 0.000 1.096 923 T CA 2.177 64.275 62.100 -0.003 0.000 1.181 923 T CB -0.782 68.084 68.868 -0.003 0.000 0.864 923 T HN 0.634 nan 8.240 nan 0.000 0.415 924 S N 0.754 116.452 115.700 -0.004 0.000 2.537 924 S HA -0.084 4.386 4.470 -0.000 0.000 0.240 924 S C 1.888 176.487 174.600 -0.003 0.000 0.981 924 S CA 1.149 59.348 58.200 -0.003 0.000 0.948 924 S CB -0.729 62.469 63.200 -0.003 0.000 0.759 924 S HN 0.489 nan 8.310 nan 0.000 0.531 925 T N 1.983 116.535 114.554 -0.004 0.000 2.937 925 T HA 0.313 4.663 4.350 -0.000 0.000 0.260 925 T C 2.125 176.824 174.700 -0.003 0.000 1.051 925 T CA 0.777 62.875 62.100 -0.003 0.000 1.141 925 T CB -0.473 68.392 68.868 -0.004 0.000 0.879 925 T HN 0.584 nan 8.240 nan 0.000 0.459 926 A N 2.214 125.033 122.820 -0.003 0.000 1.881 926 A HA 0.237 4.557 4.320 -0.000 0.000 0.208 926 A C 2.810 180.392 177.584 -0.002 0.000 1.264 926 A CA 2.042 54.077 52.037 -0.002 0.000 0.629 926 A CB -1.537 17.462 19.000 -0.002 0.000 0.906 926 A HN 0.674 nan 8.150 nan 0.000 0.476 927 L N -0.861 120.361 121.223 -0.002 0.000 2.373 927 L HA -0.316 4.024 4.340 -0.000 0.000 0.228 927 L C 2.903 179.772 176.870 -0.001 0.000 1.125 927 L CA 3.986 58.825 54.840 -0.001 0.000 0.855 927 L CB -2.577 39.481 42.059 -0.001 0.000 0.930 927 L HN 1.149 nan 8.230 nan 0.000 0.453 928 G N -0.804 107.995 108.800 -0.002 0.000 2.900 928 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.212 928 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.212 928 G C 1.559 176.458 174.900 -0.001 0.000 1.359 928 G CA 1.263 46.362 45.100 -0.002 0.000 0.800 928 G HN 0.794 nan 8.290 nan 0.000 0.680 929 K N 0.089 120.488 120.400 -0.002 0.000 2.097 929 K HA -0.180 4.140 4.320 -0.000 0.000 0.214 929 K C 2.568 179.167 176.600 -0.001 0.000 1.052 929 K CA 1.514 57.800 56.287 -0.001 0.000 0.932 929 K CB -0.502 31.997 32.500 -0.001 0.000 0.716 929 K HN 0.317 nan 8.250 nan 0.000 0.455 930 L N 0.882 122.105 121.223 -0.001 0.000 1.944 930 L HA -0.307 4.033 4.340 -0.000 0.000 0.218 930 L C 2.948 179.818 176.870 -0.001 0.000 1.075 930 L CA 1.827 56.666 54.840 -0.001 0.000 0.767 930 L CB -0.592 41.466 42.059 -0.001 0.000 0.890 930 L HN 0.362 nan 8.230 nan 0.000 0.434 931 Q N -0.292 119.508 119.800 -0.001 0.000 2.268 931 Q HA -0.246 4.094 4.340 -0.000 0.000 0.210 931 Q C 1.542 177.541 176.000 -0.001 0.000 0.988 931 Q CA 1.973 57.775 55.803 -0.001 0.000 0.883 931 Q CB 0.040 28.778 28.738 -0.001 0.000 0.911 931 Q HN 0.553 nan 8.270 nan 0.000 0.430 932 D N -0.582 119.818 120.400 -0.001 0.000 2.146 932 D HA -0.106 4.534 4.640 -0.000 0.000 0.209 932 D C 2.034 178.334 176.300 -0.001 0.000 0.973 932 D CA 1.162 55.161 54.000 -0.001 0.000 0.860 932 D CB -0.366 40.433 40.800 -0.001 0.000 1.015 932 D HN 0.150 nan 8.370 nan 0.000 0.465 933 V N 1.860 121.774 119.914 -0.001 0.000 2.215 933 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 933 V C 2.808 178.901 176.094 -0.001 0.000 1.054 933 V CA 1.578 63.878 62.300 -0.001 0.000 1.012 933 V CB -0.770 31.053 31.823 -0.001 0.000 0.639 933 V HN 0.029 nan 8.190 nan 0.000 0.448 934 V N 0.471 120.385 119.914 -0.001 0.000 2.660 934 V HA -0.262 3.858 4.120 -0.000 0.000 0.257 934 V C 2.114 178.207 176.094 -0.000 0.000 1.088 934 V CA 2.150 64.450 62.300 -0.000 0.000 1.106 934 V CB -0.984 30.839 31.823 -0.000 0.000 0.686 934 V HN 0.561 nan 8.190 nan 0.000 0.481 935 N N -0.841 117.859 118.700 -0.000 0.000 2.446 935 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 935 N C 1.779 177.289 175.510 -0.000 0.000 1.054 935 N CA 0.699 53.749 53.050 -0.000 0.000 0.905 935 N CB 0.059 38.546 38.487 -0.001 0.000 0.973 935 N HN 0.627 nan 8.380 nan 0.000 0.448 936 Q N -0.035 119.765 119.800 -0.000 0.000 2.226 936 Q HA 0.098 4.438 4.340 -0.000 0.000 0.199 936 Q C 0.812 176.812 176.000 -0.000 0.000 0.945 936 Q CA 0.605 56.407 55.803 -0.000 0.000 0.861 936 Q CB 0.134 28.872 28.738 -0.001 0.000 0.953 936 Q HN 0.174 nan 8.270 nan 0.000 0.490 937 N N 0.727 119.427 118.700 -0.000 0.000 2.348 937 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 937 N C 1.279 176.789 175.510 -0.000 0.000 1.019 937 N CA 1.171 54.221 53.050 -0.000 0.000 0.880 937 N CB -0.062 38.425 38.487 -0.000 0.000 0.965 937 N HN 0.320 nan 8.380 nan 0.000 0.437 938 A N 0.308 123.128 122.820 -0.000 0.000 1.874 938 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 938 A C 2.070 179.654 177.584 -0.000 0.000 1.189 938 A CA 0.961 52.998 52.037 -0.000 0.000 0.615 938 A CB -0.523 18.477 19.000 -0.000 0.000 0.830 938 A HN 0.301 nan 8.150 nan 0.000 0.443 939 Q N -0.574 119.226 119.800 -0.000 0.000 2.167 939 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 939 Q C 2.063 178.062 176.000 -0.000 0.000 0.970 939 Q CA 1.308 57.111 55.803 -0.000 0.000 0.855 939 Q CB -0.216 28.522 28.738 -0.000 0.000 0.911 939 Q HN 0.603 nan 8.270 nan 0.000 0.438 940 A N 0.662 123.481 122.820 -0.000 0.000 1.861 940 A HA -0.089 4.231 4.320 -0.000 0.000 0.212 940 A C 1.931 179.515 177.584 -0.000 0.000 1.199 940 A CA 0.907 52.944 52.037 -0.000 0.000 0.613 940 A CB -0.702 18.298 19.000 -0.000 0.000 0.846 940 A HN 0.451 nan 8.150 nan 0.000 0.446 941 L N 0.927 122.150 121.223 -0.000 0.000 1.989 941 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 941 L C 2.007 178.877 176.870 -0.000 0.000 1.071 941 L CA 2.780 57.620 54.840 -0.000 0.000 0.749 941 L CB -0.950 41.109 42.059 -0.000 0.000 0.890 941 L HN 0.483 nan 8.230 nan 0.000 0.431 942 N N -0.898 117.802 118.700 -0.000 0.000 2.149 942 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 942 N C 1.638 177.148 175.510 -0.000 0.000 1.019 942 N CA 1.990 55.039 53.050 -0.000 0.000 0.857 942 N CB -0.208 38.279 38.487 -0.000 0.000 0.997 942 N HN 0.539 nan 8.380 nan 0.000 0.426 943 T N 1.467 116.021 114.554 -0.000 0.000 2.915 943 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 943 T C 1.814 176.514 174.700 -0.000 0.000 1.071 943 T CA 0.514 62.614 62.100 -0.000 0.000 1.132 943 T CB -0.184 68.684 68.868 -0.000 0.000 0.878 943 T HN 0.160 nan 8.240 nan 0.000 0.479 944 L N 1.770 122.993 121.223 -0.000 0.000 1.989 944 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 944 L C 2.384 179.254 176.870 -0.000 0.000 1.071 944 L CA 1.579 56.419 54.840 -0.000 0.000 0.749 944 L CB -1.187 40.872 42.059 -0.000 0.000 0.890 944 L HN 0.083 nan 8.230 nan 0.000 0.431 945 V N -0.108 119.806 119.914 -0.000 0.000 2.418 945 V HA -0.353 3.767 4.120 -0.000 0.000 0.258 945 V C 1.624 177.718 176.094 -0.000 0.000 1.088 945 V CA 1.717 64.017 62.300 -0.000 0.000 1.091 945 V CB -1.068 30.755 31.823 -0.000 0.000 0.669 945 V HN 0.446 nan 8.190 nan 0.000 0.461 946 K N 0.992 121.392 120.400 -0.000 0.000 1.981 946 K HA 0.024 4.344 4.320 -0.000 0.000 0.220 946 K C 0.442 177.042 176.600 -0.000 0.000 1.176 946 K CA -0.039 56.248 56.287 -0.000 0.000 1.181 946 K CB -0.137 32.363 32.500 -0.000 0.000 1.218 946 K HN 0.406 nan 8.250 nan 0.000 0.260 1154 N N 4.210 122.910 118.700 -0.000 0.000 2.883 1154 N HA -0.137 4.603 4.740 -0.000 0.000 0.277 1154 N C -0.613 174.897 175.510 -0.000 0.000 1.707 1154 N CA 0.928 53.978 53.050 -0.000 0.000 1.494 1154 N CB -0.408 38.078 38.487 -0.000 0.000 0.821 1154 N HN 0.696 nan 8.380 nan 0.000 0.482 1155 A N 1.654 124.474 122.820 -0.000 0.000 2.341 1155 A HA 0.523 4.843 4.320 -0.000 0.000 0.326 1155 A C 0.934 178.518 177.584 -0.000 0.000 1.402 1155 A CA -0.001 52.036 52.037 -0.000 0.000 0.957 1155 A CB 0.625 19.625 19.000 -0.000 0.000 1.151 1155 A HN 0.803 nan 8.150 nan 0.000 0.533 1156 S N 1.914 117.614 115.700 -0.000 0.000 2.548 1156 S HA 0.182 4.652 4.470 -0.000 0.000 0.266 1156 S C 0.436 175.036 174.600 -0.000 0.000 1.374 1156 S CA 0.406 58.606 58.200 -0.000 0.000 0.997 1156 S CB 0.108 63.308 63.200 -0.000 0.000 0.855 1156 S HN 0.905 nan 8.310 nan 0.000 0.534 1157 V N 1.973 121.887 119.914 -0.000 0.000 3.103 1157 V HA 0.695 4.815 4.120 -0.000 0.000 0.318 1157 V C -0.503 175.591 176.094 -0.000 0.000 1.114 1157 V CA -0.785 61.515 62.300 -0.000 0.000 1.020 1157 V CB 2.026 33.849 31.823 -0.000 0.000 1.085 1157 V HN 0.762 nan 8.190 nan 0.000 0.446 1158 V N 1.801 121.715 119.914 -0.000 0.000 2.531 1158 V HA 0.506 4.626 4.120 -0.000 0.000 0.301 1158 V C -0.701 175.393 176.094 -0.000 0.000 1.034 1158 V CA -0.578 61.721 62.300 -0.000 0.000 0.865 1158 V CB 1.620 33.443 31.823 -0.000 0.000 0.995 1158 V HN 0.973 nan 8.190 nan 0.000 0.424 1159 N N 4.648 123.348 118.700 -0.000 0.000 2.531 1159 N HA 0.501 5.241 4.740 -0.000 0.000 0.268 1159 N C -0.312 175.198 175.510 -0.000 0.000 1.023 1159 N CA -0.516 52.534 53.050 -0.000 0.000 0.896 1159 N CB 1.175 39.662 38.487 -0.000 0.000 1.233 1159 N HN 0.461 nan 8.380 nan 0.000 0.512 1160 I N 1.933 122.503 120.570 -0.000 0.000 4.225 1160 I HA 0.128 4.298 4.170 -0.000 0.000 0.327 1160 I C 1.726 177.843 176.117 -0.000 0.000 1.422 1160 I CA -0.018 61.282 61.300 -0.000 0.000 1.150 1160 I CB -0.414 37.586 38.000 -0.000 0.000 1.192 1160 I HN 0.663 nan 8.210 nan 0.000 0.440 1161 Q N 1.682 121.482 119.800 -0.001 0.000 2.012 1161 Q HA -0.292 4.048 4.340 -0.000 0.000 0.211 1161 Q C 1.869 177.868 176.000 -0.001 0.000 1.009 1161 Q CA 2.467 58.270 55.803 -0.001 0.000 0.866 1161 Q CB -0.074 28.663 28.738 -0.001 0.000 0.945 1161 Q HN 0.585 nan 8.270 nan 0.000 0.414 1162 E N 0.180 120.380 120.200 -0.000 0.000 2.095 1162 E HA -0.294 4.056 4.350 -0.000 0.000 0.212 1162 E C 1.779 178.379 176.600 -0.000 0.000 1.044 1162 E CA 2.063 58.463 56.400 -0.000 0.000 0.857 1162 E CB -0.002 29.698 29.700 0.000 0.000 0.764 1162 E HN 0.260 nan 8.360 nan 0.000 0.462 1163 E N 0.329 120.529 120.200 -0.000 0.000 2.086 1163 E HA -0.207 4.143 4.350 -0.000 0.000 0.200 1163 E C 2.043 178.643 176.600 -0.001 0.000 1.012 1163 E CA 1.611 58.011 56.400 -0.000 0.000 0.812 1163 E CB -0.231 29.468 29.700 -0.000 0.000 0.743 1163 E HN 0.429 nan 8.360 nan 0.000 0.453 1164 I N 0.993 121.563 120.570 -0.001 0.000 2.127 1164 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 1164 I C 1.561 177.677 176.117 -0.002 0.000 1.075 1164 I CA 1.866 63.165 61.300 -0.001 0.000 1.334 1164 I CB -0.523 37.476 38.000 -0.002 0.000 1.040 1164 I HN 0.192 nan 8.210 nan 0.000 0.405 1165 D N 0.192 120.591 120.400 -0.002 0.000 2.371 1165 D HA -0.196 4.444 4.640 -0.000 0.000 0.221 1165 D C 1.962 178.261 176.300 -0.002 0.000 0.986 1165 D CA 0.420 54.419 54.000 -0.002 0.000 0.899 1165 D CB -0.395 40.404 40.800 -0.001 0.000 0.902 1165 D HN 0.321 nan 8.370 nan 0.000 0.530 1166 R N -0.068 120.431 120.500 -0.001 0.000 2.317 1166 R HA 0.136 4.476 4.340 -0.000 0.000 0.208 1166 R C 0.851 177.150 176.300 -0.001 0.000 0.914 1166 R CA 0.044 56.144 56.100 -0.001 0.000 1.060 1166 R CB 0.019 30.319 30.300 0.000 0.000 1.015 1166 R HN 0.080 nan 8.270 nan 0.000 0.498 1167 L N 0.594 121.816 121.223 -0.002 0.000 2.354 1167 L HA 0.161 4.501 4.340 -0.000 0.000 0.212 1167 L C 1.202 178.069 176.870 -0.004 0.000 1.091 1167 L CA 1.106 55.944 54.840 -0.002 0.000 0.828 1167 L CB -0.279 41.778 42.059 -0.002 0.000 0.973 1167 L HN 0.193 nan 8.230 nan 0.000 0.461 1168 N N -0.599 118.098 118.700 -0.004 0.000 2.258 1168 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 1168 N C 1.458 176.965 175.510 -0.005 0.000 1.029 1168 N CA 0.556 53.603 53.050 -0.005 0.000 0.857 1168 N CB -0.082 38.402 38.487 -0.005 0.000 1.008 1168 N HN 0.158 nan 8.380 nan 0.000 0.433 1169 E N 0.999 121.197 120.200 -0.003 0.000 2.352 1169 E HA -0.128 4.222 4.350 -0.000 0.000 0.203 1169 E C 1.731 178.329 176.600 -0.003 0.000 1.024 1169 E CA 0.585 56.983 56.400 -0.003 0.000 0.842 1169 E CB 0.064 29.763 29.700 -0.001 0.000 0.753 1169 E HN 0.192 nan 8.360 nan 0.000 0.508 1170 V N 0.002 119.914 119.914 -0.003 0.000 2.581 1170 V HA 0.025 4.145 4.120 -0.000 0.000 0.240 1170 V C 2.225 178.315 176.094 -0.007 0.000 1.054 1170 V CA 1.144 63.442 62.300 -0.003 0.000 1.076 1170 V CB -0.484 31.338 31.823 -0.002 0.000 0.748 1170 V HN 0.181 nan 8.190 nan 0.000 0.474 1171 A N 0.546 123.361 122.820 -0.009 0.000 2.172 1171 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 1171 A C 2.220 179.794 177.584 -0.016 0.000 1.154 1171 A CA 1.866 53.895 52.037 -0.015 0.000 0.701 1171 A CB -0.399 18.593 19.000 -0.014 0.000 0.789 1171 A HN 0.599 nan 8.150 nan 0.000 0.465 1172 K N -0.546 119.847 120.400 -0.012 0.000 2.284 1172 K HA 0.049 4.369 4.320 -0.000 0.000 0.198 1172 K C 1.295 177.889 176.600 -0.010 0.000 1.048 1172 K CA 0.944 57.224 56.287 -0.011 0.000 0.987 1172 K CB -0.227 32.269 32.500 -0.008 0.000 0.800 1172 K HN 0.562 nan 8.250 nan 0.000 0.486 1173 N N 0.921 119.616 118.700 -0.007 0.000 2.148 1173 N HA -0.022 4.718 4.740 -0.000 0.000 0.186 1173 N C 1.418 176.925 175.510 -0.006 0.000 1.031 1173 N CA 0.811 53.859 53.050 -0.003 0.000 0.848 1173 N CB -0.081 38.407 38.487 0.001 0.000 1.005 1173 N HN 0.010 nan 8.380 nan 0.000 0.427 1174 L N 1.463 122.679 121.223 -0.012 0.000 2.671 1174 L HA -0.191 4.149 4.340 -0.000 0.000 0.236 1174 L C 1.603 178.449 176.870 -0.039 0.000 1.178 1174 L CA 0.326 55.153 54.840 -0.023 0.000 0.829 1174 L CB -0.651 41.387 42.059 -0.034 0.000 0.956 1174 L HN 0.260 nan 8.230 nan 0.000 0.455 1175 N N 0.690 119.374 118.700 -0.028 0.000 2.039 1175 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 1175 N C 1.708 177.204 175.510 -0.023 0.000 1.044 1175 N CA 1.463 54.495 53.050 -0.031 0.000 0.847 1175 N CB 0.023 38.498 38.487 -0.019 0.000 1.030 1175 N HN 0.333 nan 8.380 nan 0.000 0.422 1176 E N -0.609 119.589 120.200 -0.004 0.000 2.265 1176 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 1176 E C 1.543 178.164 176.600 0.034 0.000 0.996 1176 E CA 0.759 57.166 56.400 0.013 0.000 0.832 1176 E CB -0.003 29.707 29.700 0.016 0.000 0.756 1176 E HN 0.242 nan 8.360 nan 0.000 0.491 1177 S N 0.536 116.257 115.700 0.036 0.000 2.507 1177 S HA -0.012 4.458 4.470 -0.000 0.000 0.235 1177 S C 0.704 175.387 174.600 0.138 0.000 0.988 1177 S CA 0.240 58.500 58.200 0.100 0.000 0.944 1177 S CB -0.060 63.202 63.200 0.104 0.000 0.762 1177 S HN 0.181 nan 8.310 nan 0.000 0.526 1178 L N 3.169 124.399 121.223 0.013 0.000 2.477 1178 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 1178 L C 0.424 177.355 176.870 0.103 0.000 1.157 1178 L CA -0.489 54.335 54.840 -0.026 0.000 0.889 1178 L CB 0.074 42.087 42.059 -0.077 0.000 1.158 1178 L HN 0.146 nan 8.230 nan 0.000 0.473 1179 I N 2.865 123.569 120.570 0.224 0.000 3.308 1179 I HA -0.219 3.951 4.170 -0.000 0.000 0.299 1179 I C 1.385 177.555 176.117 0.088 0.000 1.249 1179 I CA 0.733 62.141 61.300 0.179 0.000 1.397 1179 I CB -0.059 38.060 38.000 0.199 0.000 1.320 1179 I HN 0.763 nan 8.210 nan 0.000 0.587 1180 D N 2.088 122.527 120.400 0.065 0.000 2.388 1180 D HA 0.034 4.674 4.640 -0.000 0.000 0.208 1180 D C 0.986 177.305 176.300 0.032 0.000 1.035 1180 D CA -0.167 53.857 54.000 0.040 0.000 0.875 1180 D CB 0.431 41.251 40.800 0.032 0.000 0.984 1180 D HN 0.311 nan 8.370 nan 0.000 0.508 1181 L N 0.801 122.046 121.223 0.037 0.000 3.600 1181 L HA -0.190 4.150 4.340 -0.000 0.000 0.424 1181 L C -1.294 175.588 176.870 0.021 0.000 1.260 1181 L CA 0.636 55.494 54.840 0.029 0.000 0.883 1181 L CB -1.844 40.230 42.059 0.025 0.000 1.895 1181 L HN 0.103 nan 8.230 nan 0.000 0.827 1182 Q N -0.308 119.504 119.800 0.020 0.000 2.309 1182 Q HA 0.658 4.998 4.340 -0.000 0.000 0.270 1182 Q C 0.425 176.433 176.000 0.014 0.000 1.023 1182 Q CA -0.221 55.590 55.803 0.014 0.000 0.758 1182 Q CB 2.500 31.246 28.738 0.013 0.000 1.247 1182 Q HN 0.457 nan 8.270 nan 0.000 0.455 1183 E N 2.049 122.255 120.200 0.010 0.000 3.542 1183 E HA 0.231 4.581 4.350 -0.000 0.000 0.228 1183 E C -0.512 176.091 176.600 0.004 0.000 1.260 1183 E CA -0.321 56.084 56.400 0.008 0.000 1.344 1183 E CB 0.507 30.213 29.700 0.010 0.000 2.701 1183 E HN 0.490 nan 8.360 nan 0.000 0.629 1184 L N 0.000 121.226 121.223 0.005 0.000 2.949 1184 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1184 L CA 0.000 54.842 54.840 0.003 0.000 0.813 1184 L CB 0.000 42.061 42.059 0.004 0.000 0.961 1184 L HN 0.000 nan 8.230 nan 0.000 0.502