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 1b0x_1_A DATA FIRST_RESID 910 DATA SEQUENCE FSAVVSVGDW LQAIKMDRYK DNFTAAGYTT LEAVVHMSQD DLARIGITAI DATA SEQUENCE THQNKILSSV QAMRTQMQQM HG 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 910 F HA 0.000 nan 4.527 nan 0.000 0.000 910 F C 0.000 175.800 175.800 -0.000 0.000 0.000 910 F CA 0.000 58.000 58.000 0.001 0.000 0.000 910 F CB 0.000 39.001 39.000 0.001 0.000 0.000 911 S N 3.655 118.803 115.700 -0.920 0.000 2.482 911 S HA 0.313 nan 4.470 nan 0.000 0.303 911 S C -0.601 173.311 174.600 -1.148 0.000 1.091 911 S CA -0.263 57.478 58.200 -0.764 0.000 1.057 911 S CB 1.109 64.091 63.200 -0.363 0.000 1.031 911 S HN 0.211 8.017 8.310 -0.840 0.000 0.485 912 A N 4.588 127.003 122.820 -0.675 0.000 2.238 912 A HA 0.098 nan 4.320 nan 0.000 0.208 912 A C -0.300 177.163 177.584 -0.201 0.000 1.177 912 A CA 0.414 52.224 52.037 -0.379 0.000 0.804 912 A CB 0.418 19.348 19.000 -0.117 0.000 0.823 912 A HN 0.460 8.336 8.150 -0.456 0.000 0.482 913 V N -2.877 116.909 119.914 -0.213 0.000 2.713 913 V HA 0.281 nan 4.120 nan 0.000 0.307 913 V C -0.171 175.857 176.094 -0.111 0.000 1.052 913 V CA -0.913 61.307 62.300 -0.133 0.000 0.967 913 V CB 1.218 32.961 31.823 -0.133 0.000 1.019 913 V HN -0.829 7.123 8.190 -0.280 0.070 0.459 914 V N -2.862 117.015 119.914 -0.062 0.000 3.385 914 V HA 0.486 nan 4.120 nan 0.000 0.301 914 V C -0.065 176.017 176.094 -0.021 0.000 1.082 914 V CA -1.812 60.473 62.300 -0.025 0.000 1.085 914 V CB 0.413 32.243 31.823 0.012 0.000 1.152 914 V HN -0.132 8.024 8.190 -0.057 0.000 0.465 915 S N -1.654 114.051 115.700 0.009 0.000 2.593 915 S HA 0.075 nan 4.470 nan 0.000 0.269 915 S C 1.468 176.106 174.600 0.062 0.000 1.334 915 S CA -0.158 58.055 58.200 0.022 0.000 1.015 915 S CB 1.227 64.444 63.200 0.028 0.000 0.912 915 S HN -0.344 8.117 8.310 0.017 -0.141 0.541 916 V N 1.926 121.878 119.914 0.065 0.000 2.407 916 V HA -0.349 nan 4.120 nan 0.000 0.248 916 V C 1.870 178.040 176.094 0.128 0.000 1.055 916 V CA 4.441 66.820 62.300 0.133 0.000 1.049 916 V CB -0.714 31.150 31.823 0.067 0.000 0.662 916 V HN 0.808 9.024 8.190 0.043 0.000 0.455 917 G N -2.309 106.527 108.800 0.059 0.000 2.440 917 G HA2 -0.453 nan 3.960 nan 0.000 0.218 917 G HA3 -0.453 nan 3.960 nan 0.000 0.218 917 G C 0.883 175.784 174.900 0.001 0.000 1.154 917 G CA 2.411 47.521 45.100 0.017 0.000 0.767 917 G HN 0.204 8.522 8.290 0.057 0.005 0.552 918 D N 2.384 122.807 120.400 0.039 0.000 2.117 918 D HA -0.185 nan 4.640 nan 0.000 0.198 918 D C 1.937 178.267 176.300 0.050 0.000 0.982 918 D CA 2.943 56.964 54.000 0.035 0.000 0.828 918 D CB -0.223 40.606 40.800 0.049 0.000 0.967 918 D HN -0.656 7.658 8.370 0.054 0.088 0.464 919 W N 1.541 122.789 121.300 -0.086 0.000 2.355 919 W HA -0.331 nan 4.660 nan 0.000 0.309 919 W C 1.572 178.028 176.519 -0.104 0.000 1.206 919 W CA 3.760 61.046 57.345 -0.099 0.000 1.284 919 W CB -0.048 29.334 29.460 -0.131 0.000 1.145 919 W HN -0.471 7.852 8.180 0.239 0.000 0.502 920 L N -1.972 118.928 121.223 -0.538 0.000 2.046 920 L HA -0.612 nan 4.340 nan 0.000 0.208 920 L C 2.177 178.799 176.870 -0.413 0.000 1.077 920 L CA 3.170 57.574 54.840 -0.727 0.000 0.747 920 L CB -0.541 41.235 42.059 -0.472 0.000 0.896 920 L HN 0.269 8.391 8.230 -0.181 0.000 0.432 921 Q N -0.793 118.866 119.800 -0.235 0.000 2.119 921 Q HA -0.331 nan 4.340 nan 0.000 0.201 921 Q C 2.735 178.645 176.000 -0.151 0.000 0.972 921 Q CA 3.248 58.956 55.803 -0.158 0.000 0.847 921 Q CB -0.117 28.566 28.738 -0.092 0.000 0.903 921 Q HN -0.132 8.028 8.270 -0.183 0.000 0.433 922 A N -0.624 122.108 122.820 -0.148 0.000 1.972 922 A HA -0.161 nan 4.320 nan 0.000 0.219 922 A C 1.312 178.817 177.584 -0.132 0.000 1.169 922 A CA 2.540 54.516 52.037 -0.102 0.000 0.635 922 A CB -0.184 18.792 19.000 -0.040 0.000 0.810 922 A HN -0.313 7.746 8.150 -0.151 0.000 0.446 923 I N -9.682 110.741 120.570 -0.245 0.000 3.891 923 I HA 0.252 nan 4.170 nan 0.000 0.331 923 I C -0.643 175.349 176.117 -0.208 0.000 1.406 923 I CA -1.036 60.131 61.300 -0.222 0.000 1.139 923 I CB -0.359 37.460 38.000 -0.302 0.000 1.056 923 I HN -0.760 7.118 8.210 -0.362 0.116 0.399 924 K N -1.744 118.540 120.400 -0.193 0.000 3.016 924 K HA -0.412 nan 4.320 nan 0.000 0.262 924 K C -0.568 175.910 176.600 -0.204 0.000 1.043 924 K CA 1.507 57.694 56.287 -0.167 0.000 0.761 924 K CB -2.432 29.998 32.500 -0.116 0.000 1.230 924 K HN -0.214 7.727 8.250 -0.187 0.197 0.485 925 M N -2.973 116.477 119.600 -0.249 0.000 2.589 925 M HA 0.188 nan 4.480 nan 0.000 0.344 925 M C -0.106 176.100 176.300 -0.156 0.000 1.168 925 M CA -1.467 53.716 55.300 -0.195 0.000 0.956 925 M CB -0.741 31.755 32.600 -0.173 0.000 1.370 925 M HN 0.191 8.266 8.290 -0.307 0.031 0.518 926 D N -0.435 119.851 120.400 -0.189 0.000 2.378 926 D HA -0.223 nan 4.640 nan 0.000 0.222 926 D C 0.853 177.080 176.300 -0.123 0.000 0.980 926 D CA 2.738 56.656 54.000 -0.137 0.000 0.907 926 D CB -0.986 39.740 40.800 -0.124 0.000 0.899 926 D HN 0.221 8.391 8.370 -0.202 0.079 0.527 927 R N -1.166 119.193 120.500 -0.235 0.000 2.280 927 R HA -0.158 nan 4.340 nan 0.000 0.207 927 R C 0.699 176.804 176.300 -0.324 0.000 1.043 927 R CA 1.848 57.754 56.100 -0.323 0.000 1.006 927 R CB -0.752 29.253 30.300 -0.492 0.000 0.885 927 R HN -0.065 7.965 8.270 -0.279 0.073 0.467 928 Y N -2.505 117.804 120.300 0.014 0.000 2.485 928 Y HA 0.205 nan 4.550 nan 0.000 0.260 928 Y C -0.288 175.748 175.900 0.227 0.000 1.173 928 Y CA -0.887 57.279 58.100 0.109 0.000 1.252 928 Y CB -0.674 37.887 38.460 0.168 0.000 1.123 928 Y HN -0.428 7.662 8.280 -0.042 0.165 0.524 929 K N 0.962 121.504 120.400 0.238 0.000 2.015 929 K HA -0.487 nan 4.320 nan 0.000 0.216 929 K C 1.538 178.293 176.600 0.258 0.000 1.052 929 K CA 4.553 60.968 56.287 0.213 0.000 0.937 929 K CB -0.376 32.177 32.500 0.089 0.000 0.719 929 K HN -0.814 7.334 8.250 0.113 0.169 0.446 930 D N -3.135 117.373 120.400 0.179 0.000 2.178 930 D HA -0.207 nan 4.640 nan 0.000 0.201 930 D C 2.200 178.600 176.300 0.166 0.000 0.980 930 D CA 3.048 57.137 54.000 0.149 0.000 0.842 930 D CB -0.872 39.984 40.800 0.095 0.000 0.948 930 D HN 0.371 8.823 8.370 0.137 0.000 0.472 931 N N 0.274 119.089 118.700 0.190 0.000 2.120 931 N HA -0.284 nan 4.740 nan 0.000 0.188 931 N C 2.414 177.940 175.510 0.028 0.000 1.024 931 N CA 3.068 56.167 53.050 0.082 0.000 0.852 931 N CB 0.103 38.612 38.487 0.037 0.000 1.003 931 N HN -0.462 7.922 8.380 0.245 0.143 0.424 932 F N -0.779 119.260 119.950 0.149 0.000 2.113 932 F HA -0.238 nan 4.527 nan 0.000 0.297 932 F C 1.835 177.775 175.800 0.233 0.000 1.103 932 F CA 4.235 62.358 58.000 0.205 0.000 1.248 932 F CB -0.145 38.977 39.000 0.202 0.000 0.999 932 F HN -0.477 8.118 8.300 0.491 0.000 0.475 933 T N 1.489 116.250 114.554 0.345 0.000 2.652 933 T HA -0.432 nan 4.350 nan 0.000 0.267 933 T C 2.256 177.047 174.700 0.150 0.000 1.039 933 T CA 4.851 67.080 62.100 0.216 0.000 1.153 933 T CB -0.676 68.288 68.868 0.160 0.000 0.863 933 T HN -0.402 8.055 8.240 0.362 0.000 0.428 934 A N 0.887 123.785 122.820 0.130 0.000 2.024 934 A HA -0.161 nan 4.320 nan 0.000 0.220 934 A C 0.535 178.165 177.584 0.077 0.000 1.164 934 A CA 2.637 54.726 52.037 0.086 0.000 0.643 934 A CB -0.696 18.347 19.000 0.071 0.000 0.806 934 A HN 0.195 8.431 8.150 0.143 0.000 0.451 935 A N -4.325 118.566 122.820 0.119 0.000 2.345 935 A HA 0.207 nan 4.320 nan 0.000 0.225 935 A C 0.027 177.605 177.584 -0.009 0.000 1.243 935 A CA -1.084 51.016 52.037 0.105 0.000 0.875 935 A CB 0.204 19.338 19.000 0.222 0.000 0.929 935 A HN -0.656 7.462 8.150 0.168 0.132 0.502 936 G N -2.591 106.213 108.800 0.008 0.000 2.176 936 G HA2 -0.310 nan 3.960 nan 0.000 0.253 936 G HA3 -0.310 nan 3.960 nan 0.000 0.253 936 G C 0.054 174.878 174.900 -0.127 0.000 0.979 936 G CA 0.339 45.386 45.100 -0.088 0.000 0.641 936 G HN -0.151 7.996 8.290 0.074 0.187 0.530 937 Y N 2.349 122.724 120.300 0.126 0.000 2.568 937 Y HA -0.056 nan 4.550 nan 0.000 0.338 937 Y C -0.507 175.494 175.900 0.170 0.000 1.245 937 Y CA -0.308 57.899 58.100 0.179 0.000 1.667 937 Y CB -1.829 36.837 38.460 0.343 0.000 1.568 937 Y HN -0.294 8.095 8.280 0.278 0.058 0.471 938 T N -3.421 111.234 114.554 0.169 0.000 3.022 938 T HA 0.166 nan 4.350 nan 0.000 0.250 938 T C -0.335 174.409 174.700 0.074 0.000 1.060 938 T CA -0.105 62.066 62.100 0.118 0.000 1.013 938 T CB 1.102 70.010 68.868 0.067 0.000 0.982 938 T HN -0.492 7.770 8.240 0.087 0.030 0.508 939 T N -3.116 111.475 114.554 0.062 0.000 2.907 939 T HA 0.443 nan 4.350 nan 0.000 0.292 939 T C 0.293 174.974 174.700 -0.032 0.000 1.043 939 T CA -1.488 60.613 62.100 0.002 0.000 1.003 939 T CB 3.040 71.896 68.868 -0.020 0.000 1.084 939 T HN -0.831 7.464 8.240 0.092 0.000 0.483 940 L N 0.902 122.058 121.223 -0.112 0.000 2.265 940 L HA -0.328 nan 4.340 nan 0.000 0.215 940 L C 1.772 178.505 176.870 -0.229 0.000 1.117 940 L CA 2.841 57.540 54.840 -0.235 0.000 0.782 940 L CB -0.225 41.664 42.059 -0.283 0.000 0.914 940 L HN 0.832 9.002 8.230 -0.099 0.000 0.441 941 E N -0.780 119.329 120.200 -0.152 0.000 2.106 941 E HA -0.305 nan 4.350 nan 0.000 0.192 941 E C 0.857 177.376 176.600 -0.135 0.000 0.984 941 E CA 2.717 59.023 56.400 -0.157 0.000 0.806 941 E CB -0.527 29.127 29.700 -0.076 0.000 0.750 941 E HN 0.434 8.687 8.360 -0.114 0.039 0.458 942 A N -2.241 120.576 122.820 -0.006 0.000 1.929 942 A HA -0.058 nan 4.320 nan 0.000 0.216 942 A C 2.508 180.226 177.584 0.223 0.000 1.176 942 A CA 2.446 54.567 52.037 0.141 0.000 0.628 942 A CB 0.031 19.125 19.000 0.157 0.000 0.816 942 A HN -0.622 7.424 8.150 -0.004 0.102 0.444 943 V N 0.552 120.524 119.914 0.096 0.000 2.343 943 V HA -0.341 nan 4.120 nan 0.000 0.247 943 V C 1.837 177.828 176.094 -0.173 0.000 1.051 943 V CA 4.388 66.661 62.300 -0.045 0.000 1.036 943 V CB -0.536 31.091 31.823 -0.326 0.000 0.654 943 V HN -0.451 7.688 8.190 0.033 0.070 0.451 944 V N -1.403 118.327 119.914 -0.306 0.000 3.026 944 V HA -0.333 nan 4.120 nan 0.000 0.265 944 V C 0.388 176.313 176.094 -0.282 0.000 1.121 944 V CA 2.932 65.018 62.300 -0.356 0.000 1.142 944 V CB -0.802 30.754 31.823 -0.445 0.000 0.730 944 V HN -0.125 7.869 8.190 -0.325 0.000 0.503 945 H N -3.644 115.428 119.070 0.002 0.000 2.528 945 H HA 0.241 nan 4.556 nan 0.000 0.282 945 H C -0.042 175.317 175.328 0.051 0.000 1.097 945 H CA -1.571 54.495 56.048 0.028 0.000 1.121 945 H CB -1.000 28.787 29.762 0.041 0.000 1.590 945 H HN -0.564 7.490 8.280 -0.080 0.178 0.553 946 M N 0.474 120.141 119.600 0.111 0.000 2.247 946 M HA -0.028 nan 4.480 nan 0.000 0.326 946 M C -0.531 175.795 176.300 0.043 0.000 1.134 946 M CA 1.105 56.440 55.300 0.059 0.000 1.136 946 M CB 1.182 33.747 32.600 -0.059 0.000 1.454 946 M HN -0.225 7.933 8.290 0.044 0.159 0.467 947 S N 0.104 115.820 115.700 0.026 0.000 2.751 947 S HA 0.380 nan 4.470 nan 0.000 0.310 947 S C -0.097 174.501 174.600 -0.004 0.000 1.128 947 S CA -1.571 56.640 58.200 0.019 0.000 0.931 947 S CB 2.565 65.779 63.200 0.024 0.000 1.177 947 S HN -0.055 8.486 8.310 0.019 -0.219 0.530 948 Q N 0.480 120.278 119.800 -0.002 0.000 2.084 948 Q HA -0.324 nan 4.340 nan 0.000 0.202 948 Q C 1.839 177.822 176.000 -0.029 0.000 0.978 948 Q CA 4.033 59.827 55.803 -0.015 0.000 0.844 948 Q CB -0.162 28.572 28.738 -0.007 0.000 0.898 948 Q HN 0.577 8.850 8.270 0.005 0.000 0.426 949 D N -2.671 117.719 120.400 -0.017 0.000 2.178 949 D HA -0.255 nan 4.640 nan 0.000 0.201 949 D C 2.062 178.345 176.300 -0.028 0.000 0.980 949 D CA 3.243 57.232 54.000 -0.018 0.000 0.842 949 D CB -0.466 40.332 40.800 -0.004 0.000 0.948 949 D HN 0.220 8.586 8.370 -0.007 0.000 0.472 950 D N -0.285 120.098 120.400 -0.028 0.000 2.117 950 D HA -0.202 nan 4.640 nan 0.000 0.198 950 D C 2.609 178.827 176.300 -0.137 0.000 0.982 950 D CA 3.160 57.135 54.000 -0.042 0.000 0.828 950 D CB -0.061 40.724 40.800 -0.026 0.000 0.967 950 D HN -0.690 7.550 8.370 -0.018 0.119 0.464 951 L N -1.133 119.996 121.223 -0.157 0.000 2.056 951 L HA -0.336 nan 4.340 nan 0.000 0.207 951 L C 1.854 178.607 176.870 -0.195 0.000 1.078 951 L CA 2.948 57.651 54.840 -0.227 0.000 0.749 951 L CB -0.442 41.520 42.059 -0.162 0.000 0.901 951 L HN -0.560 7.524 8.230 -0.108 0.081 0.433 952 A N -1.498 121.251 122.820 -0.118 0.000 1.873 952 A HA -0.296 nan 4.320 nan 0.000 0.215 952 A C 2.362 179.900 177.584 -0.077 0.000 1.186 952 A CA 3.045 55.030 52.037 -0.087 0.000 0.616 952 A CB -0.969 18.000 19.000 -0.053 0.000 0.823 952 A HN -0.002 8.092 8.150 -0.093 0.000 0.442 953 R N -1.135 119.327 120.500 -0.064 0.000 2.152 953 R HA -0.252 nan 4.340 nan 0.000 0.232 953 R C 1.575 177.844 176.300 -0.052 0.000 1.117 953 R CA 2.672 58.748 56.100 -0.039 0.000 0.981 953 R CB 0.102 30.395 30.300 -0.011 0.000 0.870 953 R HN -0.272 7.960 8.270 -0.062 0.000 0.451 954 I N -3.397 117.105 120.570 -0.114 0.000 3.251 954 I HA -0.053 nan 4.170 nan 0.000 0.277 954 I C -0.004 176.031 176.117 -0.136 0.000 1.268 954 I CA 0.162 61.368 61.300 -0.158 0.000 1.449 954 I CB 0.441 38.227 38.000 -0.357 0.000 1.083 954 I HN -0.548 7.432 8.210 -0.146 0.143 0.464 955 G N -1.456 107.276 108.800 -0.114 0.000 2.192 955 G HA2 -0.295 nan 3.960 nan 0.000 0.193 955 G HA3 -0.295 nan 3.960 nan 0.000 0.193 955 G C -0.424 174.430 174.900 -0.076 0.000 0.999 955 G CA -0.231 44.838 45.100 -0.051 0.000 0.659 955 G HN -0.443 7.600 8.290 -0.118 0.176 0.503 956 I N 2.891 123.319 120.570 -0.237 0.000 2.268 956 I HA 0.032 nan 4.170 nan 0.000 0.290 956 I C -0.538 175.488 176.117 -0.152 0.000 1.125 956 I CA -0.165 60.923 61.300 -0.354 0.000 1.236 956 I CB -1.033 36.583 38.000 -0.641 0.000 1.469 956 I HN -0.089 7.966 8.210 -0.258 0.000 0.512 957 T N 0.437 114.961 114.554 -0.050 0.000 3.051 957 T HA 0.058 nan 4.350 nan 0.000 0.255 957 T C 0.655 175.336 174.700 -0.031 0.000 1.085 957 T CA 0.125 62.206 62.100 -0.032 0.000 1.109 957 T CB 0.631 69.493 68.868 -0.009 0.000 0.921 957 T HN -0.471 7.771 8.240 0.003 0.000 0.488 958 A N 1.675 124.482 122.820 -0.022 0.000 2.476 958 A HA 0.035 nan 4.320 nan 0.000 0.275 958 A C 0.692 178.222 177.584 -0.091 0.000 1.133 958 A CA -0.156 51.822 52.037 -0.100 0.000 0.797 958 A CB -0.239 18.601 19.000 -0.266 0.000 1.081 958 A HN -0.255 7.914 8.150 0.031 0.000 0.510 959 I N 4.345 124.872 120.570 -0.072 0.000 2.248 959 I HA -0.640 nan 4.170 nan 0.000 0.248 959 I C 1.250 177.351 176.117 -0.027 0.000 1.107 959 I CA 3.545 64.820 61.300 -0.040 0.000 1.373 959 I CB -0.465 37.516 38.000 -0.031 0.000 1.055 959 I HN 0.700 8.868 8.210 -0.069 0.000 0.418 960 T N 0.925 115.439 114.554 -0.067 0.000 2.746 960 T HA -0.249 nan 4.350 nan 0.000 0.267 960 T C 2.104 176.863 174.700 0.099 0.000 1.039 960 T CA 4.387 66.476 62.100 -0.018 0.000 1.142 960 T CB -0.876 67.950 68.868 -0.070 0.000 0.866 960 T HN 0.291 8.450 8.240 -0.116 0.011 0.444 961 H N 1.716 120.811 119.070 0.041 0.000 2.428 961 H HA -0.221 nan 4.556 nan 0.000 0.296 961 H C 2.347 177.677 175.328 0.004 0.000 1.062 961 H CA 2.351 58.432 56.048 0.055 0.000 1.350 961 H CB -0.125 29.719 29.762 0.137 0.000 1.403 961 H HN -0.478 7.645 8.280 -0.112 0.089 0.533 962 Q N -0.384 119.469 119.800 0.089 0.000 2.084 962 Q HA -0.409 nan 4.340 nan 0.000 0.202 962 Q C 2.507 178.542 176.000 0.058 0.000 0.978 962 Q CA 3.522 59.344 55.803 0.032 0.000 0.844 962 Q CB -0.056 28.680 28.738 -0.004 0.000 0.898 962 Q HN 0.055 8.281 8.270 0.064 0.082 0.426 963 N N -0.444 118.291 118.700 0.059 0.000 2.188 963 N HA -0.235 nan 4.740 nan 0.000 0.184 963 N C 1.927 177.483 175.510 0.077 0.000 1.018 963 N CA 2.972 56.057 53.050 0.058 0.000 0.858 963 N CB -0.297 38.215 38.487 0.043 0.000 0.989 963 N HN 0.041 8.453 8.380 0.053 0.000 0.426 964 K N 1.497 121.953 120.400 0.094 0.000 2.057 964 K HA -0.244 nan 4.320 nan 0.000 0.207 964 K C 2.393 179.058 176.600 0.108 0.000 1.049 964 K CA 3.326 59.666 56.287 0.088 0.000 0.931 964 K CB -0.056 32.495 32.500 0.085 0.000 0.714 964 K HN -0.385 7.930 8.250 0.110 0.000 0.440 965 I N -0.272 120.377 120.570 0.131 0.000 2.202 965 I HA -0.475 nan 4.170 nan 0.000 0.242 965 I C 1.883 178.144 176.117 0.240 0.000 1.091 965 I CA 3.888 65.329 61.300 0.235 0.000 1.368 965 I CB 0.160 38.312 38.000 0.254 0.000 1.058 965 I HN -0.361 7.920 8.210 0.117 0.000 0.410 966 L N -1.266 120.043 121.223 0.144 0.000 2.083 966 L HA -0.507 nan 4.340 nan 0.000 0.209 966 L C 2.232 179.154 176.870 0.086 0.000 1.083 966 L CA 3.613 58.511 54.840 0.098 0.000 0.752 966 L CB -0.593 41.504 42.059 0.062 0.000 0.899 966 L HN 0.215 8.516 8.230 0.118 0.000 0.433 967 S N -0.590 115.163 115.700 0.088 0.000 2.382 967 S HA -0.371 nan 4.470 nan 0.000 0.228 967 S C 2.228 176.882 174.600 0.089 0.000 1.027 967 S CA 3.731 61.975 58.200 0.073 0.000 0.991 967 S CB -0.311 62.928 63.200 0.064 0.000 0.823 967 S HN 0.305 8.563 8.310 0.091 0.107 0.469 968 S N 1.978 117.765 115.700 0.146 0.000 2.368 968 S HA -0.217 nan 4.470 nan 0.000 0.225 968 S C 1.686 176.362 174.600 0.126 0.000 1.030 968 S CA 3.223 61.545 58.200 0.204 0.000 0.999 968 S CB -0.132 63.318 63.200 0.416 0.000 0.844 968 S HN -0.499 7.831 8.310 0.164 0.078 0.459 969 V N 2.555 122.522 119.914 0.088 0.000 2.287 969 V HA -0.504 nan 4.120 nan 0.000 0.248 969 V C 1.889 177.960 176.094 -0.039 0.000 1.053 969 V CA 4.348 66.616 62.300 -0.053 0.000 1.027 969 V CB -0.785 31.011 31.823 -0.045 0.000 0.646 969 V HN 0.101 8.384 8.190 0.155 0.000 0.447 970 Q N -1.385 118.418 119.800 0.006 0.000 2.096 970 Q HA -0.434 nan 4.340 nan 0.000 0.204 970 Q C 2.287 178.286 176.000 -0.002 0.000 0.982 970 Q CA 3.456 59.262 55.803 0.004 0.000 0.850 970 Q CB -0.343 28.407 28.738 0.019 0.000 0.901 970 Q HN -0.061 8.227 8.270 0.031 0.000 0.422 971 A N -0.423 122.404 122.820 0.011 0.000 1.930 971 A HA -0.232 nan 4.320 nan 0.000 0.217 971 A C 2.263 179.840 177.584 -0.012 0.000 1.175 971 A CA 2.952 54.995 52.037 0.009 0.000 0.627 971 A CB -0.781 18.238 19.000 0.031 0.000 0.815 971 A HN -0.249 7.839 8.150 0.028 0.078 0.443 972 M N -2.018 117.561 119.600 -0.035 0.000 2.175 972 M HA -0.433 nan 4.480 nan 0.000 0.264 972 M C 2.503 178.756 176.300 -0.078 0.000 1.063 972 M CA 3.909 59.164 55.300 -0.076 0.000 1.119 972 M CB -0.118 32.383 32.600 -0.164 0.000 1.377 972 M HN 0.012 8.203 8.290 -0.030 0.081 0.415 973 R N -0.925 119.533 120.500 -0.071 0.000 2.066 973 R HA -0.316 nan 4.340 nan 0.000 0.232 973 R C 2.396 178.677 176.300 -0.033 0.000 1.131 973 R CA 4.139 60.208 56.100 -0.052 0.000 0.955 973 R CB -0.167 30.112 30.300 -0.035 0.000 0.851 973 R HN 0.036 8.265 8.270 -0.068 0.000 0.432 974 T N 2.110 116.647 114.554 -0.028 0.000 2.788 974 T HA -0.300 nan 4.350 nan 0.000 0.268 974 T C 2.014 176.689 174.700 -0.042 0.000 1.044 974 T CA 4.402 66.485 62.100 -0.029 0.000 1.139 974 T CB -0.911 67.946 68.868 -0.019 0.000 0.867 974 T HN -0.293 7.932 8.240 -0.025 0.000 0.454 975 Q N 1.350 121.127 119.800 -0.037 0.000 2.119 975 Q HA -0.249 nan 4.340 nan 0.000 0.201 975 Q C 1.502 177.473 176.000 -0.048 0.000 0.972 975 Q CA 2.964 58.745 55.803 -0.038 0.000 0.847 975 Q CB 0.022 28.743 28.738 -0.028 0.000 0.903 975 Q HN -0.330 7.827 8.270 -0.034 0.093 0.433 976 M N -4.146 115.427 119.600 -0.045 0.000 2.394 976 M HA -0.069 nan 4.480 nan 0.000 0.264 976 M C 2.905 179.169 176.300 -0.059 0.000 1.073 976 M CA 1.348 56.634 55.300 -0.024 0.000 1.111 976 M CB -0.534 32.061 32.600 -0.008 0.000 1.401 976 M HN -0.511 7.643 8.290 -0.045 0.109 0.448 977 Q N -0.111 119.617 119.800 -0.119 0.000 2.167 977 Q HA -0.259 nan 4.340 nan 0.000 0.202 977 Q C 2.361 178.087 176.000 -0.456 0.000 0.970 977 Q CA 2.991 58.619 55.803 -0.292 0.000 0.855 977 Q CB -0.365 28.284 28.738 -0.149 0.000 0.911 977 Q HN -0.254 7.830 8.270 -0.078 0.139 0.438 978 Q N -2.515 117.148 119.800 -0.228 0.000 2.472 978 Q HA -0.149 nan 4.340 nan 0.000 0.208 978 Q C 1.111 177.030 176.000 -0.136 0.000 0.958 978 Q CA 1.223 56.927 55.803 -0.166 0.000 0.932 978 Q CB -0.187 28.498 28.738 -0.087 0.000 1.007 978 Q HN -0.573 7.591 8.270 -0.151 0.015 0.508 979 M N -0.927 118.593 119.600 -0.133 0.000 2.563 979 M HA -0.084 nan 4.480 nan 0.000 0.231 979 M C -0.688 175.659 176.300 0.080 0.000 1.136 979 M CA -0.485 54.810 55.300 -0.008 0.000 1.026 979 M CB 0.169 32.800 32.600 0.051 0.000 1.597 979 M HN -0.738 7.238 8.290 -0.176 0.209 0.495 980 H N -5.639 113.432 119.070 0.001 0.000 3.212 980 H HA 0.244 nan 4.556 nan 0.000 0.214 980 H C -0.988 174.342 175.328 0.003 0.000 1.287 980 H CA -0.832 55.218 56.048 0.003 0.000 1.391 980 H CB -0.915 28.848 29.762 0.003 0.000 2.270 980 H HN -0.623 7.373 8.280 -0.316 0.094 0.582 981 G N 0.000 108.794 108.800 -0.010 0.000 5.446 981 G HA2 0.000 nan 3.960 nan 0.000 0.244 981 G HA3 0.000 nan 3.960 nan 0.000 0.244 981 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 981 G HN 0.000 8.284 8.290 -0.010 0.000 0.925