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 2gr7_1_D DATA FIRST_RESID 998 DATA SEQUENCE AVAKGVTNLA GQVNNLEGKV NKVGKRADAG TASALAASQL PQATMPGKSM DATA SEQUENCE VAIAGSSYQG QNGLAIGVSR ISDNGKVIIR LSGTTNSQGK TGVAAGVGYQ DATA SEQUENCE W 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 998 A HA 0.000 nan 4.320 nan 0.000 0.244 998 A C 0.000 177.584 177.584 0.001 0.000 1.274 998 A CA 0.000 52.037 52.037 0.001 0.000 0.836 998 A CB 0.000 19.000 19.000 0.001 0.000 0.831 999 V N 1.131 121.045 119.914 0.001 0.000 2.591 999 V HA 0.009 4.129 4.120 0.000 0.000 0.249 999 V C 2.901 178.996 176.094 0.001 0.000 1.053 999 V CA 2.254 64.554 62.300 0.001 0.000 1.068 999 V CB -0.439 31.384 31.823 0.001 0.000 0.689 999 V HN 0.707 nan 8.190 nan 0.000 0.462 1000 A N 0.484 123.304 122.820 0.001 0.000 1.930 1000 A HA -0.163 4.157 4.320 0.000 0.000 0.217 1000 A C 2.433 180.017 177.584 0.001 0.000 1.175 1000 A CA 2.333 54.370 52.037 0.001 0.000 0.627 1000 A CB -0.592 18.408 19.000 0.001 0.000 0.815 1000 A HN 0.505 nan 8.150 nan 0.000 0.443 1001 K N -0.991 119.410 120.400 0.001 0.000 1.973 1001 K HA 0.062 4.382 4.320 0.000 0.000 0.210 1001 K C 2.538 179.139 176.600 0.001 0.000 1.045 1001 K CA 1.854 58.142 56.287 0.001 0.000 0.937 1001 K CB -2.058 30.443 32.500 0.001 0.000 0.721 1001 K HN 0.881 nan 8.250 nan 0.000 0.438 1002 G N 0.786 109.586 108.800 0.001 0.000 2.830 1002 G HA2 -0.353 3.607 3.960 0.000 0.000 0.230 1002 G HA3 -0.353 3.607 3.960 0.000 0.000 0.230 1002 G C 1.818 176.719 174.900 0.001 0.000 1.172 1002 G CA 2.255 47.356 45.100 0.001 0.000 0.764 1002 G HN 0.541 nan 8.290 nan 0.000 0.640 1003 V N 0.400 120.315 119.914 0.001 0.000 2.591 1003 V HA -0.091 4.029 4.120 0.000 0.000 0.249 1003 V C 3.068 179.163 176.094 0.001 0.000 1.053 1003 V CA 2.254 64.555 62.300 0.001 0.000 1.068 1003 V CB -0.520 31.303 31.823 0.001 0.000 0.689 1003 V HN 0.467 nan 8.190 nan 0.000 0.462 1004 T N 0.404 114.959 114.554 0.001 0.000 2.777 1004 T HA -0.118 4.232 4.350 0.000 0.000 0.266 1004 T C 1.804 176.505 174.700 0.001 0.000 1.040 1004 T CA 1.368 63.468 62.100 0.001 0.000 1.141 1004 T CB -0.302 68.566 68.868 0.001 0.000 0.868 1004 T HN 0.399 nan 8.240 nan 0.000 0.444 1005 N N 1.159 119.860 118.700 0.001 0.000 2.331 1005 N HA 0.036 4.776 4.740 0.000 0.000 0.180 1005 N C 1.639 177.150 175.510 0.001 0.000 1.019 1005 N CA 0.378 53.429 53.050 0.001 0.000 0.881 1005 N CB -0.364 38.124 38.487 0.001 0.000 0.972 1005 N HN 0.248 nan 8.380 nan 0.000 0.435 1006 L N 0.523 121.747 121.223 0.001 0.000 2.156 1006 L HA 0.087 4.427 4.340 0.000 0.000 0.208 1006 L C 1.921 178.791 176.870 0.001 0.000 1.095 1006 L CA 1.104 55.944 54.840 0.001 0.000 0.770 1006 L CB -0.375 41.685 42.059 0.001 0.000 0.914 1006 L HN 0.071 nan 8.230 nan 0.000 0.439 1007 A N -0.974 121.847 122.820 0.001 0.000 1.878 1007 A HA 0.305 4.625 4.320 0.000 0.000 0.213 1007 A C 2.075 179.660 177.584 0.001 0.000 1.192 1007 A CA 1.081 53.119 52.037 0.001 0.000 0.619 1007 A CB -1.222 17.778 19.000 0.001 0.000 0.837 1007 A HN 0.576 nan 8.150 nan 0.000 0.446 1008 G N -0.460 108.341 108.800 0.001 0.000 2.723 1008 G HA2 -0.529 3.431 3.960 0.000 0.000 0.356 1008 G HA3 -0.529 3.431 3.960 0.000 0.000 0.356 1008 G C 1.294 176.195 174.900 0.002 0.000 1.164 1008 G CA 1.397 46.498 45.100 0.001 0.000 0.939 1008 G HN 0.647 nan 8.290 nan 0.000 0.570 1009 Q N -0.171 119.630 119.800 0.002 0.000 2.124 1009 Q HA -0.000 4.340 4.340 0.000 0.000 0.202 1009 Q C 2.950 178.951 176.000 0.002 0.000 0.977 1009 Q CA 2.160 57.964 55.803 0.002 0.000 0.850 1009 Q CB -0.161 28.578 28.738 0.002 0.000 0.901 1009 Q HN 0.544 nan 8.270 nan 0.000 0.429 1010 V N 1.448 121.363 119.914 0.002 0.000 2.427 1010 V HA -0.219 3.901 4.120 0.000 0.000 0.248 1010 V C 1.866 177.961 176.094 0.002 0.000 1.051 1010 V CA 1.635 63.936 62.300 0.002 0.000 1.048 1010 V CB -0.551 31.273 31.823 0.002 0.000 0.666 1010 V HN 0.398 nan 8.190 nan 0.000 0.456 1011 N N 0.864 119.566 118.700 0.002 0.000 2.188 1011 N HA -0.115 4.625 4.740 0.000 0.000 0.184 1011 N C 1.642 177.153 175.510 0.002 0.000 1.018 1011 N CA 1.312 54.363 53.050 0.002 0.000 0.858 1011 N CB -0.484 38.004 38.487 0.001 0.000 0.989 1011 N HN 0.475 nan 8.380 nan 0.000 0.426 1012 N N 0.677 119.378 118.700 0.002 0.000 2.244 1012 N HA -0.080 4.660 4.740 0.000 0.000 0.183 1012 N C 1.564 177.076 175.510 0.003 0.000 1.016 1012 N CA 0.297 53.348 53.050 0.002 0.000 0.866 1012 N CB -0.307 38.182 38.487 0.002 0.000 0.980 1012 N HN 0.136 nan 8.380 nan 0.000 0.430 1013 L N 1.014 122.238 121.223 0.003 0.000 2.109 1013 L HA 0.004 4.345 4.340 0.000 0.000 0.207 1013 L C 1.996 178.869 176.870 0.004 0.000 1.086 1013 L CA 1.478 56.320 54.840 0.003 0.000 0.760 1013 L CB -0.652 41.409 42.059 0.003 0.000 0.910 1013 L HN 0.012 nan 8.230 nan 0.000 0.437 1014 E N -0.454 119.747 120.200 0.003 0.000 2.049 1014 E HA -0.187 4.163 4.350 0.000 0.000 0.198 1014 E C 2.114 178.716 176.600 0.003 0.000 1.007 1014 E CA 1.708 58.110 56.400 0.003 0.000 0.809 1014 E CB -0.752 28.949 29.700 0.002 0.000 0.749 1014 E HN 0.503 nan 8.360 nan 0.000 0.450 1015 G N 0.159 108.961 108.800 0.003 0.000 2.421 1015 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 1015 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 1015 G C 1.536 176.439 174.900 0.005 0.000 1.143 1015 G CA 0.783 45.885 45.100 0.004 0.000 0.784 1015 G HN 0.219 nan 8.290 nan 0.000 0.541 1016 K N 0.171 120.574 120.400 0.005 0.000 2.103 1016 K HA 0.027 4.347 4.320 0.000 0.000 0.204 1016 K C 2.503 179.107 176.600 0.007 0.000 1.052 1016 K CA 0.759 57.049 56.287 0.006 0.000 0.945 1016 K CB -0.114 32.389 32.500 0.005 0.000 0.722 1016 K HN 0.180 nan 8.250 nan 0.000 0.443 1017 V N 2.057 121.975 119.914 0.007 0.000 2.343 1017 V HA -0.245 3.875 4.120 0.000 0.000 0.247 1017 V C 1.804 177.903 176.094 0.009 0.000 1.051 1017 V CA 1.870 64.174 62.300 0.008 0.000 1.036 1017 V CB -0.653 31.174 31.823 0.007 0.000 0.654 1017 V HN 0.383 nan 8.190 nan 0.000 0.451 1018 N N 0.093 118.798 118.700 0.007 0.000 2.166 1018 N HA -0.176 4.564 4.740 0.000 0.000 0.186 1018 N C 1.803 177.319 175.510 0.010 0.000 1.019 1018 N CA 1.416 54.471 53.050 0.008 0.000 0.856 1018 N CB -0.305 38.185 38.487 0.005 0.000 0.993 1018 N HN 0.493 nan 8.380 nan 0.000 0.426 1019 K N 0.454 120.860 120.400 0.010 0.000 2.025 1019 K HA -0.022 4.298 4.320 0.000 0.000 0.207 1019 K C 1.718 178.327 176.600 0.014 0.000 1.049 1019 K CA 0.782 57.075 56.287 0.011 0.000 0.933 1019 K CB -0.087 32.418 32.500 0.009 0.000 0.714 1019 K HN -0.095 nan 8.250 nan 0.000 0.438 1020 V N 0.927 120.849 119.914 0.013 0.000 2.332 1020 V HA -0.235 3.885 4.120 0.000 0.000 0.248 1020 V C 2.372 178.479 176.094 0.022 0.000 1.055 1020 V CA 2.221 64.531 62.300 0.015 0.000 1.038 1020 V CB -0.950 30.881 31.823 0.013 0.000 0.651 1020 V HN 0.642 nan 8.190 nan 0.000 0.450 1021 G N -0.503 108.310 108.800 0.022 0.000 2.421 1021 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 1021 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 1021 G C 1.655 176.578 174.900 0.039 0.000 1.171 1021 G CA 0.941 46.059 45.100 0.030 0.000 0.775 1021 G HN 0.474 nan 8.290 nan 0.000 0.543 1022 K N -0.121 120.297 120.400 0.030 0.000 2.032 1022 K HA -0.068 4.252 4.320 0.000 0.000 0.209 1022 K C 2.755 179.379 176.600 0.040 0.000 1.048 1022 K CA 0.987 57.294 56.287 0.033 0.000 0.927 1022 K CB -0.113 32.400 32.500 0.021 0.000 0.712 1022 K HN 0.030 nan 8.250 nan 0.000 0.441 1023 R N 0.398 120.917 120.500 0.031 0.000 2.120 1023 R HA -0.043 4.297 4.340 0.000 0.000 0.234 1023 R C 2.221 178.541 176.300 0.033 0.000 1.123 1023 R CA 1.303 57.420 56.100 0.028 0.000 0.975 1023 R CB -0.850 29.461 30.300 0.019 0.000 0.866 1023 R HN 0.247 nan 8.270 nan 0.000 0.446 1024 A N 1.705 124.549 122.820 0.040 0.000 1.877 1024 A HA -0.167 4.153 4.320 0.000 0.000 0.216 1024 A C 1.698 179.326 177.584 0.073 0.000 1.186 1024 A CA 1.729 53.793 52.037 0.045 0.000 0.620 1024 A CB -0.387 18.643 19.000 0.049 0.000 0.822 1024 A HN 0.158 nan 8.150 nan 0.000 0.443 1025 D N 0.166 120.643 120.400 0.129 0.000 2.123 1025 D HA -0.089 4.551 4.640 0.000 0.000 0.196 1025 D C 2.195 178.604 176.300 0.182 0.000 0.992 1025 D CA 1.584 55.735 54.000 0.251 0.000 0.833 1025 D CB -0.429 40.489 40.800 0.198 0.000 0.954 1025 D HN 0.439 nan 8.370 nan 0.000 0.455 1026 A N 0.799 123.676 122.820 0.095 0.000 1.898 1026 A HA 0.017 4.337 4.320 0.000 0.000 0.216 1026 A C 2.406 180.008 177.584 0.029 0.000 1.181 1026 A CA 1.973 54.047 52.037 0.061 0.000 0.620 1026 A CB -1.060 17.965 19.000 0.041 0.000 0.819 1026 A HN 0.295 nan 8.150 nan 0.000 0.442 1027 G N -0.961 107.846 108.800 0.012 0.000 2.440 1027 G HA2 -0.198 3.763 3.960 0.000 0.000 0.218 1027 G HA3 -0.198 3.763 3.960 0.000 0.000 0.218 1027 G C 1.579 176.448 174.900 -0.052 0.000 1.154 1027 G CA 1.708 46.799 45.100 -0.015 0.000 0.767 1027 G HN 0.422 nan 8.290 nan 0.000 0.552 1028 T N 1.542 116.038 114.554 -0.097 0.000 2.746 1028 T HA 0.019 4.369 4.350 0.000 0.000 0.267 1028 T C 2.828 177.411 174.700 -0.195 0.000 1.039 1028 T CA 1.542 63.497 62.100 -0.242 0.000 1.142 1028 T CB -0.393 68.139 68.868 -0.559 0.000 0.866 1028 T HN 0.386 nan 8.240 nan 0.000 0.444 1029 A N 1.225 124.006 122.820 -0.065 0.000 1.883 1029 A HA -0.129 4.191 4.320 0.000 0.000 0.217 1029 A C 2.629 180.208 177.584 -0.008 0.000 1.186 1029 A CA 2.115 54.161 52.037 0.016 0.000 0.624 1029 A CB -1.014 18.040 19.000 0.089 0.000 0.822 1029 A HN 0.433 nan 8.150 nan 0.000 0.444 1030 S N -0.407 115.286 115.700 -0.012 0.000 2.359 1030 S HA -0.104 4.366 4.470 0.000 0.000 0.224 1030 S C 2.316 176.902 174.600 -0.024 0.000 1.035 1030 S CA 1.414 59.607 58.200 -0.012 0.000 1.018 1030 S CB -0.494 62.700 63.200 -0.010 0.000 0.876 1030 S HN 0.825 nan 8.310 nan 0.000 0.448 1031 A N 1.071 123.864 122.820 -0.044 0.000 1.930 1031 A HA 0.037 4.357 4.320 0.000 0.000 0.217 1031 A C 2.105 179.659 177.584 -0.049 0.000 1.175 1031 A CA 1.010 53.017 52.037 -0.049 0.000 0.627 1031 A CB -0.654 18.306 19.000 -0.066 0.000 0.815 1031 A HN 0.457 nan 8.150 nan 0.000 0.443 1032 L N -0.806 120.380 121.223 -0.062 0.000 2.046 1032 L HA -0.221 4.119 4.340 0.000 0.000 0.208 1032 L C 3.118 179.978 176.870 -0.016 0.000 1.077 1032 L CA 1.121 55.936 54.840 -0.042 0.000 0.747 1032 L CB -0.572 41.463 42.059 -0.040 0.000 0.896 1032 L HN 0.455 nan 8.230 nan 0.000 0.432 1033 A N 0.003 122.818 122.820 -0.009 0.000 1.877 1033 A HA -0.168 4.152 4.320 0.000 0.000 0.216 1033 A C 2.525 180.106 177.584 -0.004 0.000 1.186 1033 A CA 1.737 53.774 52.037 -0.001 0.000 0.620 1033 A CB -0.736 18.266 19.000 0.003 0.000 0.822 1033 A HN 0.400 nan 8.150 nan 0.000 0.443 1034 A N 0.310 123.125 122.820 -0.009 0.000 1.933 1034 A HA -0.094 4.226 4.320 0.000 0.000 0.218 1034 A C 2.482 180.061 177.584 -0.008 0.000 1.175 1034 A CA 2.301 54.334 52.037 -0.008 0.000 0.628 1034 A CB -1.002 17.992 19.000 -0.010 0.000 0.814 1034 A HN 1.084 nan 8.150 nan 0.000 0.444 1035 S N -1.104 114.589 115.700 -0.012 0.000 2.442 1035 S HA -0.156 4.314 4.470 0.000 0.000 0.236 1035 S C 1.510 176.105 174.600 -0.007 0.000 1.007 1035 S CA 1.389 59.582 58.200 -0.012 0.000 0.965 1035 S CB -0.236 62.953 63.200 -0.017 0.000 0.773 1035 S HN 0.518 nan 8.310 nan 0.000 0.504 1036 Q N 0.578 120.375 119.800 -0.005 0.000 2.319 1036 Q HA 0.410 4.751 4.340 0.000 0.000 0.202 1036 Q C -0.053 175.947 176.000 -0.001 0.000 0.896 1036 Q CA -0.054 55.748 55.803 -0.002 0.000 0.942 1036 Q CB -0.099 28.640 28.738 0.001 0.000 1.083 1036 Q HN 0.584 nan 8.270 nan 0.000 0.510 1037 L N 3.205 124.428 121.223 -0.001 0.000 2.477 1037 L HA 0.095 4.435 4.340 0.000 0.000 0.272 1037 L C -1.905 174.964 176.870 -0.001 0.000 1.157 1037 L CA -1.276 53.564 54.840 -0.000 0.000 0.889 1037 L CB -0.133 41.926 42.059 -0.000 0.000 1.158 1037 L HN -0.122 nan 8.230 nan 0.000 0.473 1038 P HA 0.071 nan 4.420 nan 0.000 0.272 1038 P C -1.037 176.263 177.300 -0.001 0.000 1.230 1038 P CA -0.415 62.684 63.100 -0.001 0.000 0.788 1038 P CB 0.561 32.260 31.700 -0.001 0.000 0.949 1039 Q N 1.199 120.998 119.800 -0.001 0.000 2.306 1039 Q HA 0.601 4.941 4.340 0.000 0.000 0.265 1039 Q C -0.790 175.209 176.000 -0.001 0.000 1.022 1039 Q CA -1.039 54.764 55.803 -0.000 0.000 0.853 1039 Q CB 1.616 30.353 28.738 -0.001 0.000 1.327 1039 Q HN 0.546 nan 8.270 nan 0.000 0.449 1040 A N 1.601 124.421 122.820 0.001 0.000 2.520 1040 A HA 0.153 4.473 4.320 0.000 0.000 0.235 1040 A C 0.753 178.336 177.584 -0.002 0.000 1.065 1040 A CA 0.792 52.830 52.037 0.001 0.000 0.764 1040 A CB 0.086 19.088 19.000 0.003 0.000 1.002 1040 A HN 0.911 nan 8.150 nan 0.000 0.502 1041 T N -1.234 113.317 114.554 -0.004 0.000 3.004 1041 T HA 0.422 4.772 4.350 0.000 0.000 0.266 1041 T C 0.282 174.977 174.700 -0.008 0.000 0.986 1041 T CA 0.010 62.105 62.100 -0.008 0.000 0.902 1041 T CB -0.203 68.658 68.868 -0.010 0.000 1.118 1041 T HN 0.490 nan 8.240 nan 0.000 0.522 1042 M N 2.101 121.698 119.600 -0.004 0.000 2.311 1042 M HA 0.503 4.983 4.480 0.000 0.000 0.325 1042 M C -2.901 173.399 176.300 0.000 0.000 1.061 1042 M CA -2.344 52.954 55.300 -0.003 0.000 0.957 1042 M CB 2.027 34.626 32.600 -0.002 0.000 1.646 1042 M HN -0.230 nan 8.290 nan 0.000 0.434 1043 P HA 0.058 nan 4.420 nan 0.000 0.265 1043 P C 0.800 178.104 177.300 0.008 0.000 1.193 1043 P CA 1.022 64.126 63.100 0.006 0.000 0.765 1043 P CB 0.491 32.194 31.700 0.006 0.000 0.823 1044 G N 1.599 110.405 108.800 0.011 0.000 2.184 1044 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 1044 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 1044 G C 0.042 174.948 174.900 0.009 0.000 0.975 1044 G CA -0.009 45.098 45.100 0.011 0.000 0.642 1044 G HN 0.542 nan 8.290 nan 0.000 0.536 1045 K N 0.544 120.948 120.400 0.008 0.000 2.156 1045 K HA 0.624 4.944 4.320 0.000 0.000 0.254 1045 K C -0.292 176.312 176.600 0.007 0.000 0.950 1045 K CA -0.445 55.845 56.287 0.006 0.000 0.849 1045 K CB 1.702 34.205 32.500 0.004 0.000 1.100 1045 K HN 0.119 nan 8.250 nan 0.000 0.434 1046 S N 1.976 117.679 115.700 0.006 0.000 2.565 1046 S HA 0.491 4.961 4.470 0.000 0.000 0.290 1046 S C -0.541 174.062 174.600 0.005 0.000 1.150 1046 S CA -0.752 57.452 58.200 0.006 0.000 1.058 1046 S CB 1.117 64.321 63.200 0.006 0.000 1.032 1046 S HN 0.562 nan 8.310 nan 0.000 0.510 1047 M N 3.242 122.845 119.600 0.005 0.000 2.464 1047 M HA 0.629 5.110 4.480 0.000 0.000 0.308 1047 M C -1.460 174.842 176.300 0.004 0.000 1.127 1047 M CA -0.855 54.447 55.300 0.004 0.000 0.913 1047 M CB 1.452 34.053 32.600 0.003 0.000 1.689 1047 M HN 0.531 nan 8.290 nan 0.000 0.445 1048 V N 1.696 121.612 119.914 0.003 0.000 2.513 1048 V HA 1.055 5.175 4.120 0.000 0.000 0.299 1048 V C -0.708 175.387 176.094 0.003 0.000 1.035 1048 V CA -0.428 61.874 62.300 0.003 0.000 0.889 1048 V CB 0.869 32.694 31.823 0.003 0.000 0.988 1048 V HN 0.999 nan 8.190 nan 0.000 0.440 1049 A N 4.699 127.520 122.820 0.003 0.000 2.515 1049 A HA 0.962 5.282 4.320 0.000 0.000 0.296 1049 A C -1.120 176.466 177.584 0.003 0.000 1.094 1049 A CA -0.748 51.290 52.037 0.002 0.000 0.718 1049 A CB 1.909 20.910 19.000 0.002 0.000 1.307 1049 A HN 1.426 nan 8.150 nan 0.000 0.408 1050 I N 0.043 120.615 120.570 0.003 0.000 2.722 1050 I HA 0.767 4.937 4.170 0.000 0.000 0.295 1050 I C -0.542 175.577 176.117 0.003 0.000 1.161 1050 I CA -0.487 60.815 61.300 0.003 0.000 1.032 1050 I CB 2.066 40.068 38.000 0.003 0.000 1.244 1050 I HN 1.074 nan 8.210 nan 0.000 0.421 1051 A N 4.299 127.121 122.820 0.004 0.000 2.549 1051 A HA 0.899 5.219 4.320 0.000 0.000 0.297 1051 A C -0.964 176.624 177.584 0.007 0.000 1.061 1051 A CA -0.269 51.771 52.037 0.005 0.000 0.690 1051 A CB 1.674 20.676 19.000 0.003 0.000 1.287 1051 A HN 0.884 nan 8.150 nan 0.000 0.402 1052 G N -0.054 108.752 108.800 0.009 0.000 2.533 1052 G HA2 0.789 4.750 3.960 0.000 0.000 0.304 1052 G HA3 0.789 4.750 3.960 0.000 0.000 0.304 1052 G C -0.461 174.449 174.900 0.018 0.000 1.263 1052 G CA 0.082 45.190 45.100 0.013 0.000 0.964 1052 G HN 1.891 nan 8.290 nan 0.000 0.479 1053 S N -1.401 114.314 115.700 0.025 0.000 2.625 1053 S HA 0.821 5.291 4.470 0.000 0.000 0.271 1053 S C -1.030 173.601 174.600 0.051 0.000 1.161 1053 S CA -0.616 57.606 58.200 0.038 0.000 0.820 1053 S CB 1.869 65.092 63.200 0.037 0.000 1.137 1053 S HN 1.406 nan 8.310 nan 0.000 0.470 1054 S N 0.580 116.324 115.700 0.073 0.000 2.677 1054 S HA 0.652 5.123 4.470 0.000 0.000 0.283 1054 S C -2.183 172.506 174.600 0.148 0.000 1.159 1054 S CA -0.475 57.773 58.200 0.080 0.000 1.001 1054 S CB 0.986 64.212 63.200 0.043 0.000 1.032 1054 S HN 0.941 nan 8.310 nan 0.000 0.487 1055 Y N 4.366 124.666 120.300 0.001 0.000 2.315 1055 Y HA 0.361 4.911 4.550 0.000 0.000 0.324 1055 Y C -0.124 175.776 175.900 0.001 0.000 1.062 1055 Y CA -0.345 57.756 58.100 0.001 0.000 1.159 1055 Y CB 1.040 39.501 38.460 0.001 0.000 1.145 1055 Y HN 0.771 nan 8.280 nan 0.000 0.442 1056 Q N 4.290 123.830 119.800 -0.434 0.000 2.468 1056 Q HA -0.220 4.120 4.340 0.000 0.000 0.289 1056 Q C 1.046 176.968 176.000 -0.129 0.000 1.299 1056 Q CA 1.574 57.167 55.803 -0.349 0.000 0.838 1056 Q CB -1.663 26.781 28.738 -0.491 0.000 1.195 1056 Q HN 1.536 nan 8.270 nan 0.000 0.456 1057 G N -1.145 107.610 108.800 -0.076 0.000 2.179 1057 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 1057 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 1057 G C 0.004 174.904 174.900 0.001 0.000 0.977 1057 G CA 0.559 45.641 45.100 -0.031 0.000 0.641 1057 G HN 0.298 nan 8.290 nan 0.000 0.533 1058 Q N 0.221 120.037 119.800 0.026 0.000 2.306 1058 Q HA 0.565 4.905 4.340 0.000 0.000 0.265 1058 Q C -0.468 175.570 176.000 0.063 0.000 1.022 1058 Q CA -0.732 55.101 55.803 0.051 0.000 0.853 1058 Q CB 1.563 30.348 28.738 0.077 0.000 1.327 1058 Q HN 0.308 nan 8.270 nan 0.000 0.449 1059 N N -0.096 118.632 118.700 0.047 0.000 2.417 1059 N HA 0.680 5.421 4.740 0.000 0.000 0.300 1059 N C -0.448 175.085 175.510 0.039 0.000 1.102 1059 N CA -0.342 52.733 53.050 0.043 0.000 0.886 1059 N CB 1.869 40.373 38.487 0.028 0.000 1.203 1059 N HN 0.671 nan 8.380 nan 0.000 0.496 1060 G N -0.187 108.634 108.800 0.035 0.000 2.453 1060 G HA2 0.678 4.638 3.960 0.000 0.000 0.323 1060 G HA3 0.678 4.638 3.960 0.000 0.000 0.323 1060 G C -1.499 173.411 174.900 0.017 0.000 1.198 1060 G CA -0.253 44.861 45.100 0.023 0.000 0.959 1060 G HN 0.398 nan 8.290 nan 0.000 0.482 1061 L N 0.788 122.018 121.223 0.011 0.000 2.464 1061 L HA 0.854 5.194 4.340 0.000 0.000 0.266 1061 L C -0.424 176.449 176.870 0.005 0.000 0.965 1061 L CA -0.549 54.296 54.840 0.009 0.000 0.833 1061 L CB 1.927 43.992 42.059 0.009 0.000 1.296 1061 L HN 0.954 nan 8.230 nan 0.000 0.405 1062 A N 5.492 128.315 122.820 0.004 0.000 2.449 1062 A HA 0.919 5.239 4.320 0.000 0.000 0.302 1062 A C -1.293 176.293 177.584 0.003 0.000 1.048 1062 A CA -0.512 51.526 52.037 0.002 0.000 0.708 1062 A CB 1.250 20.250 19.000 0.000 0.000 1.274 1062 A HN 0.650 nan 8.150 nan 0.000 0.410 1063 I N 0.622 121.193 120.570 0.002 0.000 2.608 1063 I HA 0.817 4.987 4.170 0.000 0.000 0.295 1063 I C 0.365 176.483 176.117 0.002 0.000 1.049 1063 I CA -0.889 60.412 61.300 0.003 0.000 1.063 1063 I CB 2.510 40.511 38.000 0.003 0.000 1.248 1063 I HN 0.746 nan 8.210 nan 0.000 0.424 1064 G N 3.299 112.101 108.800 0.003 0.000 2.706 1064 G HA2 0.690 4.650 3.960 0.000 0.000 0.297 1064 G HA3 0.690 4.650 3.960 0.000 0.000 0.297 1064 G C -1.225 173.677 174.900 0.004 0.000 1.403 1064 G CA -0.707 44.395 45.100 0.003 0.000 0.954 1064 G HN 0.658 nan 8.290 nan 0.000 0.500 1065 V N -0.881 119.036 119.914 0.005 0.000 2.769 1065 V HA 0.972 5.092 4.120 0.000 0.000 0.312 1065 V C -0.035 176.063 176.094 0.007 0.000 1.061 1065 V CA -0.627 61.676 62.300 0.005 0.000 0.931 1065 V CB 1.304 33.131 31.823 0.006 0.000 1.010 1065 V HN 1.428 nan 8.190 nan 0.000 0.433 1066 S N 2.626 118.330 115.700 0.007 0.000 2.618 1066 S HA 0.900 5.370 4.470 0.000 0.000 0.277 1066 S C -0.843 173.763 174.600 0.010 0.000 1.138 1066 S CA -0.986 57.219 58.200 0.009 0.000 0.844 1066 S CB 2.520 65.725 63.200 0.008 0.000 1.127 1066 S HN 1.237 nan 8.310 nan 0.000 0.474 1067 R N 0.543 121.051 120.500 0.013 0.000 2.594 1067 R HA 0.573 4.913 4.340 0.000 0.000 0.265 1067 R C -1.839 174.472 176.300 0.018 0.000 1.070 1067 R CA -0.671 55.438 56.100 0.014 0.000 0.909 1067 R CB 1.226 31.535 30.300 0.015 0.000 1.243 1067 R HN 0.835 nan 8.270 nan 0.000 0.455 1068 I N 3.170 123.750 120.570 0.017 0.000 2.412 1068 I HA 0.244 4.414 4.170 0.000 0.000 0.296 1068 I C 0.699 176.830 176.117 0.024 0.000 0.987 1068 I CA -0.871 60.441 61.300 0.021 0.000 1.180 1068 I CB 1.934 39.942 38.000 0.013 0.000 1.340 1068 I HN 0.743 nan 8.210 nan 0.000 0.455 1069 S N 2.837 118.557 115.700 0.034 0.000 2.569 1069 S HA -0.008 4.462 4.470 0.000 0.000 0.274 1069 S C 0.664 175.282 174.600 0.029 0.000 1.353 1069 S CA -0.406 57.816 58.200 0.036 0.000 1.023 1069 S CB 0.887 64.118 63.200 0.052 0.000 0.876 1069 S HN 0.584 nan 8.310 nan 0.000 0.540 1070 D N 1.817 122.233 120.400 0.026 0.000 2.158 1070 D HA -0.158 4.482 4.640 0.000 0.000 0.197 1070 D C 1.639 177.953 176.300 0.023 0.000 0.995 1070 D CA 1.868 55.881 54.000 0.021 0.000 0.846 1070 D CB -0.499 40.312 40.800 0.019 0.000 0.941 1070 D HN 0.870 nan 8.370 nan 0.000 0.456 1071 N N -0.469 118.249 118.700 0.032 0.000 2.461 1071 N HA 0.032 4.772 4.740 0.000 0.000 0.188 1071 N C 1.366 176.896 175.510 0.033 0.000 1.134 1071 N CA 1.081 54.152 53.050 0.035 0.000 0.878 1071 N CB 0.116 38.631 38.487 0.047 0.000 0.972 1071 N HN 0.186 nan 8.380 nan 0.000 0.456 1072 G N 0.291 109.108 108.800 0.028 0.000 2.179 1072 G HA2 -0.370 3.590 3.960 0.000 0.000 0.260 1072 G HA3 -0.370 3.590 3.960 0.000 0.000 0.260 1072 G C 0.963 175.869 174.900 0.011 0.000 0.977 1072 G CA 0.660 45.768 45.100 0.014 0.000 0.641 1072 G HN 0.497 nan 8.290 nan 0.000 0.533 1073 K N -0.729 119.697 120.400 0.044 0.000 2.186 1073 K HA 0.336 4.656 4.320 0.000 0.000 0.202 1073 K C 0.696 177.361 176.600 0.109 0.000 1.052 1073 K CA 1.067 57.381 56.287 0.046 0.000 0.965 1073 K CB 0.611 33.217 32.500 0.177 0.000 0.746 1073 K HN 0.302 nan 8.250 nan 0.000 0.457 1074 V N 2.475 122.468 119.914 0.132 0.000 2.540 1074 V HA 0.379 4.499 4.120 0.000 0.000 0.302 1074 V C -0.550 175.594 176.094 0.083 0.000 1.035 1074 V CA -0.761 61.627 62.300 0.147 0.000 0.873 1074 V CB 1.819 33.734 31.823 0.153 0.000 0.992 1074 V HN 0.075 nan 8.190 nan 0.000 0.428 1075 I N 5.891 126.507 120.570 0.076 0.000 2.465 1075 I HA 0.588 4.758 4.170 0.000 0.000 0.291 1075 I C -0.442 175.703 176.117 0.047 0.000 1.014 1075 I CA -0.645 60.684 61.300 0.048 0.000 1.093 1075 I CB 1.958 39.977 38.000 0.032 0.000 1.267 1075 I HN 0.597 nan 8.210 nan 0.000 0.431 1076 I N 2.926 123.517 120.570 0.035 0.000 2.648 1076 I HA 0.725 4.895 4.170 0.000 0.000 0.304 1076 I C -0.730 175.400 176.117 0.021 0.000 1.009 1076 I CA -0.750 60.567 61.300 0.029 0.000 1.114 1076 I CB 1.890 39.905 38.000 0.025 0.000 1.293 1076 I HN 0.545 nan 8.210 nan 0.000 0.449 1077 R N 4.916 125.427 120.500 0.018 0.000 2.564 1077 R HA 0.756 5.096 4.340 0.000 0.000 0.284 1077 R C -1.732 174.575 176.300 0.011 0.000 1.031 1077 R CA -0.766 55.342 56.100 0.013 0.000 0.904 1077 R CB 2.445 32.752 30.300 0.011 0.000 1.199 1077 R HN 0.585 nan 8.270 nan 0.000 0.443 1078 L N 0.803 122.031 121.223 0.008 0.000 2.401 1078 L HA 0.651 4.991 4.340 0.000 0.000 0.266 1078 L C -0.468 176.405 176.870 0.005 0.000 0.991 1078 L CA -0.606 54.239 54.840 0.007 0.000 0.818 1078 L CB 2.394 44.457 42.059 0.007 0.000 1.321 1078 L HN 0.568 nan 8.230 nan 0.000 0.413 1079 S N 0.556 116.258 115.700 0.003 0.000 2.536 1079 S HA 0.867 5.337 4.470 0.000 0.000 0.271 1079 S C -0.919 173.682 174.600 0.001 0.000 1.134 1079 S CA -0.346 57.855 58.200 0.002 0.000 0.897 1079 S CB 1.809 65.009 63.200 0.001 0.000 1.094 1079 S HN 0.813 nan 8.310 nan 0.000 0.473 1080 G N 1.723 110.524 108.800 0.001 0.000 2.495 1080 G HA2 0.693 4.653 3.960 0.000 0.000 0.318 1080 G HA3 0.693 4.653 3.960 0.000 0.000 0.318 1080 G C -0.583 174.318 174.900 0.001 0.000 1.257 1080 G CA -0.477 44.624 45.100 0.001 0.000 0.962 1080 G HN 0.986 nan 8.290 nan 0.000 0.483 1081 T N -1.826 112.728 114.554 0.000 0.000 2.906 1081 T HA 0.802 5.152 4.350 0.000 0.000 0.295 1081 T C -0.384 174.317 174.700 0.002 0.000 1.061 1081 T CA -0.699 61.401 62.100 0.000 0.000 1.000 1081 T CB 2.336 71.202 68.868 -0.002 0.000 1.103 1081 T HN 0.701 nan 8.240 nan 0.000 0.486 1082 T N 0.643 115.200 114.554 0.004 0.000 2.716 1082 T HA 0.798 5.149 4.350 0.000 0.000 0.286 1082 T C -1.516 173.189 174.700 0.008 0.000 1.052 1082 T CA -0.561 61.542 62.100 0.005 0.000 1.024 1082 T CB 1.404 70.276 68.868 0.006 0.000 1.349 1082 T HN 1.157 nan 8.240 nan 0.000 0.525 1083 N N -1.336 117.370 118.700 0.011 0.000 3.277 1083 N HA 0.278 5.018 4.740 0.000 0.000 0.278 1083 N C 0.398 175.918 175.510 0.016 0.000 1.544 1083 N CA -0.104 52.955 53.050 0.016 0.000 0.869 1083 N CB 0.399 38.897 38.487 0.019 0.000 1.584 1083 N HN 0.411 nan 8.380 nan 0.000 0.564 1084 S N -1.884 113.828 115.700 0.020 0.000 2.555 1084 S HA -0.053 4.417 4.470 0.000 0.000 0.230 1084 S C 0.622 175.232 174.600 0.016 0.000 0.978 1084 S CA 0.443 58.653 58.200 0.017 0.000 0.934 1084 S CB -0.357 62.854 63.200 0.019 0.000 0.766 1084 S HN 0.523 nan 8.310 nan 0.000 0.533 1085 Q N 0.713 120.523 119.800 0.017 0.000 2.360 1085 Q HA 0.260 4.600 4.340 0.000 0.000 0.202 1085 Q C 1.328 177.334 176.000 0.011 0.000 0.915 1085 Q CA 0.570 56.382 55.803 0.015 0.000 0.943 1085 Q CB 0.066 28.815 28.738 0.017 0.000 1.064 1085 Q HN 0.761 nan 8.270 nan 0.000 0.511 1086 G N 1.742 110.548 108.800 0.010 0.000 2.160 1086 G HA2 -0.222 3.738 3.960 0.000 0.000 0.251 1086 G HA3 -0.222 3.738 3.960 0.000 0.000 0.251 1086 G C -0.137 174.767 174.900 0.007 0.000 1.008 1086 G CA 0.121 45.226 45.100 0.008 0.000 0.724 1086 G HN 0.043 nan 8.290 nan 0.000 0.514 1087 K N 1.557 121.962 120.400 0.008 0.000 2.234 1087 K HA 0.558 4.878 4.320 0.000 0.000 0.277 1087 K C 0.700 177.302 176.600 0.004 0.000 1.038 1087 K CA 0.139 56.429 56.287 0.006 0.000 0.888 1087 K CB 1.353 33.857 32.500 0.007 0.000 1.091 1087 K HN 0.513 nan 8.250 nan 0.000 0.467 1088 T N -0.989 113.567 114.554 0.003 0.000 2.928 1088 T HA 0.776 5.126 4.350 0.000 0.000 0.284 1088 T C 0.402 175.102 174.700 0.001 0.000 1.008 1088 T CA -0.859 61.242 62.100 0.002 0.000 1.057 1088 T CB 1.834 70.704 68.868 0.002 0.000 1.018 1088 T HN 0.475 nan 8.240 nan 0.000 0.493 1089 G N 0.338 109.138 108.800 -0.000 0.000 2.619 1089 G HA2 0.666 4.626 3.960 0.000 0.000 0.296 1089 G HA3 0.666 4.626 3.960 0.000 0.000 0.296 1089 G C -1.041 173.859 174.900 -0.001 0.000 1.334 1089 G CA -0.802 44.297 45.100 -0.002 0.000 0.934 1089 G HN 1.366 nan 8.290 nan 0.000 0.476 1090 V N -1.997 117.916 119.914 -0.001 0.000 2.789 1090 V HA 0.974 5.094 4.120 0.000 0.000 0.311 1090 V C -0.064 176.029 176.094 -0.000 0.000 1.073 1090 V CA -0.928 61.372 62.300 -0.000 0.000 0.921 1090 V CB 1.111 32.934 31.823 0.001 0.000 1.009 1090 V HN 1.793 nan 8.190 nan 0.000 0.426 1091 A N 2.334 125.154 122.820 0.000 0.000 2.549 1091 A HA 1.069 5.389 4.320 0.000 0.000 0.297 1091 A C -0.499 177.087 177.584 0.003 0.000 1.061 1091 A CA -0.214 51.824 52.037 0.001 0.000 0.690 1091 A CB 1.933 20.933 19.000 -0.001 0.000 1.287 1091 A HN 2.497 nan 8.150 nan 0.000 0.402 1092 A N 0.440 123.263 122.820 0.005 0.000 2.455 1092 A HA 0.911 5.231 4.320 0.000 0.000 0.300 1092 A C -0.144 177.447 177.584 0.011 0.000 1.040 1092 A CA 0.036 52.078 52.037 0.008 0.000 0.697 1092 A CB 1.589 20.594 19.000 0.008 0.000 1.265 1092 A HN 2.245 nan 8.150 nan 0.000 0.407 1093 G N -0.650 108.158 108.800 0.015 0.000 2.574 1093 G HA2 0.711 4.671 3.960 0.000 0.000 0.299 1093 G HA3 0.711 4.671 3.960 0.000 0.000 0.299 1093 G C -1.663 173.253 174.900 0.028 0.000 1.298 1093 G CA -0.564 44.548 45.100 0.021 0.000 0.952 1093 G HN 1.703 nan 8.290 nan 0.000 0.477 1094 V N -0.113 119.823 119.914 0.037 0.000 2.808 1094 V HA 0.929 5.049 4.120 0.000 0.000 0.308 1094 V C 0.006 176.144 176.094 0.073 0.000 1.099 1094 V CA 0.260 62.590 62.300 0.051 0.000 0.920 1094 V CB 1.882 33.732 31.823 0.045 0.000 1.014 1094 V HN 1.402 nan 8.190 nan 0.000 0.425 1095 G N 3.976 112.832 108.800 0.094 0.000 2.574 1095 G HA2 0.642 4.602 3.960 0.000 0.000 0.299 1095 G HA3 0.642 4.602 3.960 0.000 0.000 0.299 1095 G C -2.316 172.708 174.900 0.207 0.000 1.298 1095 G CA -0.664 44.515 45.100 0.131 0.000 0.952 1095 G HN 1.007 nan 8.290 nan 0.000 0.477 1096 Y N 1.049 121.419 120.300 0.116 0.000 2.373 1096 Y HA 0.570 5.120 4.550 0.000 0.000 0.336 1096 Y C -0.219 175.845 175.900 0.273 0.000 0.979 1096 Y CA -0.947 57.248 58.100 0.157 0.000 1.080 1096 Y CB 1.796 40.334 38.460 0.131 0.000 1.190 1096 Y HN 0.700 nan 8.280 nan 0.000 0.446 1097 Q N 5.599 125.190 119.800 -0.348 0.000 2.342 1097 Q HA 0.700 5.040 4.340 0.000 0.000 0.267 1097 Q C -1.488 174.283 176.000 -0.381 0.000 1.038 1097 Q CA -0.767 54.861 55.803 -0.292 0.000 0.832 1097 Q CB 2.599 31.212 28.738 -0.209 0.000 1.323 1097 Q HN 0.786 nan 8.270 nan 0.000 0.448 1098 W N 0.000 121.055 121.300 -0.408 0.000 2.388 1098 W HA 0.000 4.660 4.660 0.000 0.000 0.303 1098 W CA 0.000 57.178 57.345 -0.278 0.000 1.226 1098 W CB 0.000 29.330 29.460 -0.217 0.000 1.126 1098 W HN 0.000 nan 8.180 nan 0.000 0.535