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_A 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 1.181 121.095 119.914 0.001 0.000 2.488 999 V HA -0.009 4.111 4.120 0.000 0.000 0.246 999 V C 2.927 179.022 176.094 0.001 0.000 1.046 999 V CA 2.299 64.600 62.300 0.001 0.000 1.053 999 V CB -0.555 31.268 31.823 0.001 0.000 0.679 999 V HN 0.712 nan 8.190 nan 0.000 0.458 1000 A N -0.215 122.605 122.820 0.001 0.000 1.933 1000 A HA -0.239 4.082 4.320 0.000 0.000 0.218 1000 A C 2.305 179.890 177.584 0.001 0.000 1.175 1000 A CA 2.131 54.168 52.037 0.001 0.000 0.628 1000 A CB -0.383 18.618 19.000 0.001 0.000 0.814 1000 A HN 0.502 nan 8.150 nan 0.000 0.444 1001 K N -0.832 119.569 120.400 0.001 0.000 1.973 1001 K HA -0.063 4.257 4.320 0.000 0.000 0.210 1001 K C 2.132 178.733 176.600 0.001 0.000 1.045 1001 K CA 1.301 57.588 56.287 0.001 0.000 0.937 1001 K CB -0.776 31.724 32.500 0.001 0.000 0.721 1001 K HN 0.336 nan 8.250 nan 0.000 0.438 1002 G N 0.909 109.710 108.800 0.001 0.000 2.869 1002 G HA2 -0.375 3.585 3.960 0.000 0.000 0.240 1002 G HA3 -0.375 3.585 3.960 0.000 0.000 0.240 1002 G C 1.432 176.333 174.900 0.001 0.000 1.143 1002 G CA 1.971 47.072 45.100 0.001 0.000 0.749 1002 G HN 0.293 nan 8.290 nan 0.000 0.646 1003 V N 0.418 120.332 119.914 0.001 0.000 2.719 1003 V HA -0.090 4.030 4.120 0.000 0.000 0.252 1003 V C 3.061 179.155 176.094 0.001 0.000 1.065 1003 V CA 2.270 64.570 62.300 0.001 0.000 1.086 1003 V CB -0.506 31.317 31.823 0.001 0.000 0.700 1003 V HN 0.476 nan 8.190 nan 0.000 0.467 1004 T N 1.534 116.088 114.554 0.001 0.000 2.857 1004 T HA -0.130 4.220 4.350 0.000 0.000 0.266 1004 T C 1.730 176.431 174.700 0.001 0.000 1.048 1004 T CA 1.704 63.804 62.100 0.001 0.000 1.139 1004 T CB -0.394 68.474 68.868 0.001 0.000 0.874 1004 T HN 0.761 nan 8.240 nan 0.000 0.455 1005 N N 1.449 120.150 118.700 0.001 0.000 2.396 1005 N HA 0.011 4.751 4.740 0.000 0.000 0.180 1005 N C 1.658 177.169 175.510 0.001 0.000 1.028 1005 N CA 0.488 53.538 53.050 0.001 0.000 0.893 1005 N CB -0.639 37.849 38.487 0.001 0.000 0.967 1005 N HN 0.281 nan 8.380 nan 0.000 0.440 1006 L N -0.172 121.051 121.223 0.001 0.000 2.109 1006 L HA 0.269 4.609 4.340 0.000 0.000 0.207 1006 L C 2.239 179.110 176.870 0.001 0.000 1.086 1006 L CA 1.435 56.276 54.840 0.001 0.000 0.760 1006 L CB -0.844 41.216 42.059 0.001 0.000 0.910 1006 L HN 0.247 nan 8.230 nan 0.000 0.437 1007 A N -0.530 122.291 122.820 0.001 0.000 1.929 1007 A HA 0.023 4.343 4.320 0.000 0.000 0.216 1007 A C 2.319 179.904 177.584 0.001 0.000 1.176 1007 A CA 1.208 53.245 52.037 0.001 0.000 0.628 1007 A CB -1.523 17.477 19.000 0.001 0.000 0.816 1007 A HN 0.499 nan 8.150 nan 0.000 0.444 1008 G N -0.714 108.087 108.800 0.001 0.000 2.476 1008 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 1008 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 1008 G C 1.634 176.535 174.900 0.002 0.000 1.164 1008 G CA 1.162 46.263 45.100 0.001 0.000 0.768 1008 G HN 0.601 nan 8.290 nan 0.000 0.560 1009 Q N -0.305 119.496 119.800 0.002 0.000 2.124 1009 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 1009 Q C 2.736 178.738 176.000 0.002 0.000 0.977 1009 Q CA 1.429 57.233 55.803 0.002 0.000 0.850 1009 Q CB -0.094 28.645 28.738 0.002 0.000 0.901 1009 Q HN 0.382 nan 8.270 nan 0.000 0.429 1010 V N 1.391 121.306 119.914 0.002 0.000 2.453 1010 V HA -0.205 3.915 4.120 0.000 0.000 0.247 1010 V C 1.858 177.954 176.094 0.002 0.000 1.048 1010 V CA 1.587 63.888 62.300 0.002 0.000 1.049 1010 V CB -0.538 31.286 31.823 0.002 0.000 0.672 1010 V HN 0.393 nan 8.190 nan 0.000 0.457 1011 N N 0.876 119.577 118.700 0.002 0.000 2.188 1011 N HA -0.112 4.628 4.740 0.000 0.000 0.184 1011 N C 1.636 177.147 175.510 0.002 0.000 1.018 1011 N CA 1.265 54.316 53.050 0.002 0.000 0.858 1011 N CB -0.449 38.039 38.487 0.001 0.000 0.989 1011 N HN 0.473 nan 8.380 nan 0.000 0.426 1012 N N 0.634 119.335 118.700 0.002 0.000 2.244 1012 N HA -0.068 4.672 4.740 0.000 0.000 0.183 1012 N C 1.557 177.068 175.510 0.003 0.000 1.016 1012 N CA 0.264 53.315 53.050 0.002 0.000 0.866 1012 N CB -0.276 38.213 38.487 0.002 0.000 0.980 1012 N HN 0.129 nan 8.380 nan 0.000 0.430 1013 L N 1.013 122.238 121.223 0.003 0.000 2.109 1013 L HA 0.003 4.344 4.340 0.000 0.000 0.207 1013 L C 1.994 178.866 176.870 0.004 0.000 1.086 1013 L CA 1.495 56.337 54.840 0.003 0.000 0.760 1013 L CB -0.631 41.430 42.059 0.003 0.000 0.910 1013 L HN 0.017 nan 8.230 nan 0.000 0.437 1014 E N -0.490 119.711 120.200 0.003 0.000 2.070 1014 E HA -0.180 4.170 4.350 0.000 0.000 0.197 1014 E C 2.113 178.715 176.600 0.003 0.000 1.004 1014 E CA 1.664 58.066 56.400 0.003 0.000 0.805 1014 E CB -0.721 28.981 29.700 0.002 0.000 0.744 1014 E HN 0.505 nan 8.360 nan 0.000 0.451 1015 G N 0.174 108.976 108.800 0.003 0.000 2.421 1015 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 1015 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 1015 G C 1.538 176.440 174.900 0.005 0.000 1.143 1015 G CA 0.766 45.868 45.100 0.004 0.000 0.784 1015 G HN 0.221 nan 8.290 nan 0.000 0.541 1016 K N 0.184 120.587 120.400 0.005 0.000 2.103 1016 K HA 0.018 4.339 4.320 0.000 0.000 0.204 1016 K C 2.511 179.115 176.600 0.007 0.000 1.052 1016 K CA 0.806 57.097 56.287 0.006 0.000 0.945 1016 K CB -0.130 32.373 32.500 0.005 0.000 0.722 1016 K HN 0.174 nan 8.250 nan 0.000 0.443 1017 V N 2.068 121.985 119.914 0.006 0.000 2.343 1017 V HA -0.252 3.868 4.120 0.000 0.000 0.247 1017 V C 1.823 177.922 176.094 0.009 0.000 1.051 1017 V CA 1.910 64.215 62.300 0.008 0.000 1.036 1017 V CB -0.657 31.170 31.823 0.007 0.000 0.654 1017 V HN 0.388 nan 8.190 nan 0.000 0.451 1018 N N 0.025 118.729 118.700 0.007 0.000 2.166 1018 N HA -0.165 4.575 4.740 0.000 0.000 0.186 1018 N C 1.801 177.317 175.510 0.010 0.000 1.019 1018 N CA 1.354 54.409 53.050 0.007 0.000 0.856 1018 N CB -0.301 38.189 38.487 0.005 0.000 0.993 1018 N HN 0.492 nan 8.380 nan 0.000 0.426 1019 K N 0.476 120.881 120.400 0.009 0.000 2.025 1019 K HA -0.030 4.290 4.320 0.000 0.000 0.207 1019 K C 1.719 178.328 176.600 0.014 0.000 1.049 1019 K CA 0.818 57.111 56.287 0.011 0.000 0.933 1019 K CB -0.102 32.403 32.500 0.009 0.000 0.714 1019 K HN -0.097 nan 8.250 nan 0.000 0.438 1020 V N 0.919 120.841 119.914 0.013 0.000 2.324 1020 V HA -0.242 3.878 4.120 0.000 0.000 0.250 1020 V C 2.377 178.484 176.094 0.022 0.000 1.060 1020 V CA 2.235 64.544 62.300 0.016 0.000 1.042 1020 V CB -0.972 30.859 31.823 0.013 0.000 0.650 1020 V HN 0.645 nan 8.190 nan 0.000 0.450 1021 G N -0.532 108.281 108.800 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 1.658 176.581 174.900 0.039 0.000 1.171 1021 G CA 0.939 46.057 45.100 0.030 0.000 0.775 1021 G HN 0.477 nan 8.290 nan 0.000 0.543 1022 K N -0.123 120.295 120.400 0.029 0.000 2.063 1022 K HA -0.056 4.264 4.320 0.000 0.000 0.208 1022 K C 2.754 179.378 176.600 0.040 0.000 1.048 1022 K CA 0.914 57.221 56.287 0.033 0.000 0.928 1022 K CB -0.104 32.408 32.500 0.021 0.000 0.713 1022 K HN 0.031 nan 8.250 nan 0.000 0.442 1023 R N 0.439 120.957 120.500 0.031 0.000 2.120 1023 R HA -0.042 4.298 4.340 0.000 0.000 0.234 1023 R C 2.224 178.544 176.300 0.034 0.000 1.123 1023 R CA 1.298 57.415 56.100 0.028 0.000 0.975 1023 R CB -0.857 29.454 30.300 0.019 0.000 0.866 1023 R HN 0.240 nan 8.270 nan 0.000 0.446 1024 A N 1.771 124.616 122.820 0.041 0.000 1.858 1024 A HA -0.173 4.147 4.320 0.000 0.000 0.216 1024 A C 1.714 179.344 177.584 0.077 0.000 1.190 1024 A CA 1.771 53.836 52.037 0.047 0.000 0.617 1024 A CB -0.415 18.616 19.000 0.051 0.000 0.827 1024 A HN 0.166 nan 8.150 nan 0.000 0.443 1025 D N 0.174 120.653 120.400 0.133 0.000 2.123 1025 D HA -0.096 4.545 4.640 0.000 0.000 0.196 1025 D C 2.215 178.626 176.300 0.184 0.000 0.992 1025 D CA 1.600 55.755 54.000 0.258 0.000 0.833 1025 D CB -0.492 40.430 40.800 0.203 0.000 0.954 1025 D HN 0.434 nan 8.370 nan 0.000 0.455 1026 A N 0.889 123.767 122.820 0.098 0.000 1.902 1026 A HA -0.028 4.292 4.320 0.000 0.000 0.217 1026 A C 2.408 180.010 177.584 0.030 0.000 1.181 1026 A CA 2.132 54.207 52.037 0.062 0.000 0.623 1026 A CB -1.109 17.916 19.000 0.042 0.000 0.818 1026 A HN 0.305 nan 8.150 nan 0.000 0.443 1027 G N -1.022 107.786 108.800 0.013 0.000 2.446 1027 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 1027 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 1027 G C 1.592 176.460 174.900 -0.053 0.000 1.168 1027 G CA 1.692 46.783 45.100 -0.015 0.000 0.771 1027 G HN 0.418 nan 8.290 nan 0.000 0.551 1028 T N 1.704 116.198 114.554 -0.100 0.000 2.684 1028 T HA -0.066 4.284 4.350 0.000 0.000 0.267 1028 T C 2.812 177.393 174.700 -0.198 0.000 1.036 1028 T CA 1.739 63.691 62.100 -0.247 0.000 1.148 1028 T CB -0.458 68.066 68.868 -0.573 0.000 0.863 1028 T HN 0.397 nan 8.240 nan 0.000 0.436 1029 A N 1.219 123.998 122.820 -0.069 0.000 1.908 1029 A HA -0.139 4.181 4.320 0.000 0.000 0.218 1029 A C 2.632 180.211 177.584 -0.008 0.000 1.181 1029 A CA 2.157 54.203 52.037 0.014 0.000 0.627 1029 A CB -1.011 18.041 19.000 0.088 0.000 0.818 1029 A HN 0.445 nan 8.150 nan 0.000 0.445 1030 S N -0.369 115.323 115.700 -0.013 0.000 2.359 1030 S HA -0.109 4.361 4.470 0.000 0.000 0.224 1030 S C 2.304 176.888 174.600 -0.025 0.000 1.035 1030 S CA 1.437 59.629 58.200 -0.013 0.000 1.018 1030 S CB -0.491 62.703 63.200 -0.011 0.000 0.876 1030 S HN 0.831 nan 8.310 nan 0.000 0.448 1031 A N 0.995 123.788 122.820 -0.046 0.000 1.969 1031 A HA 0.079 4.400 4.320 0.000 0.000 0.218 1031 A C 2.095 179.648 177.584 -0.050 0.000 1.169 1031 A CA 0.907 52.915 52.037 -0.050 0.000 0.635 1031 A CB -0.610 18.350 19.000 -0.066 0.000 0.810 1031 A HN 0.451 nan 8.150 nan 0.000 0.445 1032 L N -0.770 120.415 121.223 -0.063 0.000 2.046 1032 L HA -0.210 4.131 4.340 0.000 0.000 0.208 1032 L C 3.108 179.968 176.870 -0.017 0.000 1.077 1032 L CA 1.082 55.895 54.840 -0.044 0.000 0.747 1032 L CB -0.572 41.461 42.059 -0.043 0.000 0.896 1032 L HN 0.447 nan 8.230 nan 0.000 0.432 1033 A N 0.078 122.892 122.820 -0.010 0.000 1.877 1033 A HA -0.174 4.146 4.320 0.000 0.000 0.216 1033 A C 2.529 180.110 177.584 -0.005 0.000 1.186 1033 A CA 1.771 53.807 52.037 -0.002 0.000 0.620 1033 A CB -0.753 18.248 19.000 0.003 0.000 0.822 1033 A HN 0.396 nan 8.150 nan 0.000 0.443 1034 A N 0.267 123.081 122.820 -0.009 0.000 1.933 1034 A HA -0.088 4.232 4.320 0.000 0.000 0.218 1034 A C 2.471 180.050 177.584 -0.009 0.000 1.175 1034 A CA 2.273 54.305 52.037 -0.008 0.000 0.628 1034 A CB -0.990 18.004 19.000 -0.010 0.000 0.814 1034 A HN 1.090 nan 8.150 nan 0.000 0.444 1035 S N -1.186 114.506 115.700 -0.013 0.000 2.442 1035 S HA -0.143 4.327 4.470 0.000 0.000 0.236 1035 S C 1.485 176.081 174.600 -0.007 0.000 1.007 1035 S CA 1.364 59.556 58.200 -0.012 0.000 0.965 1035 S CB -0.203 62.986 63.200 -0.018 0.000 0.773 1035 S HN 0.515 nan 8.310 nan 0.000 0.504 1036 Q N 0.491 120.288 119.800 -0.005 0.000 2.282 1036 Q HA 0.419 4.759 4.340 0.000 0.000 0.206 1036 Q C -0.057 175.943 176.000 -0.001 0.000 0.878 1036 Q CA -0.087 55.715 55.803 -0.002 0.000 0.944 1036 Q CB 0.005 28.743 28.738 0.001 0.000 1.100 1036 Q HN 0.574 nan 8.270 nan 0.000 0.509 1037 L N 3.250 124.473 121.223 -0.001 0.000 2.534 1037 L HA 0.067 4.407 4.340 0.000 0.000 0.271 1037 L C -1.887 174.983 176.870 -0.001 0.000 1.178 1037 L CA -1.181 53.659 54.840 -0.000 0.000 0.907 1037 L CB -0.134 41.925 42.059 -0.000 0.000 1.164 1037 L HN -0.116 nan 8.230 nan 0.000 0.482 1038 P HA 0.071 nan 4.420 nan 0.000 0.272 1038 P C -1.049 176.251 177.300 -0.000 0.000 1.230 1038 P CA -0.407 62.692 63.100 -0.001 0.000 0.788 1038 P CB 0.558 32.258 31.700 -0.001 0.000 0.949 1039 Q N 1.194 120.994 119.800 -0.001 0.000 2.306 1039 Q HA 0.608 4.948 4.340 0.000 0.000 0.265 1039 Q C -0.780 175.220 176.000 0.000 0.000 1.022 1039 Q CA -1.048 54.755 55.803 0.001 0.000 0.853 1039 Q CB 1.638 30.376 28.738 -0.000 0.000 1.327 1039 Q HN 0.541 nan 8.270 nan 0.000 0.449 1040 A N 1.454 124.275 122.820 0.002 0.000 2.507 1040 A HA 0.161 4.481 4.320 0.000 0.000 0.235 1040 A C 0.743 178.326 177.584 -0.001 0.000 1.070 1040 A CA 0.785 52.823 52.037 0.002 0.000 0.768 1040 A CB 0.094 19.097 19.000 0.005 0.000 1.011 1040 A HN 0.918 nan 8.150 nan 0.000 0.502 1041 T N -1.477 113.075 114.554 -0.002 0.000 3.016 1041 T HA 0.419 4.769 4.350 0.000 0.000 0.271 1041 T C 0.279 174.975 174.700 -0.006 0.000 0.968 1041 T CA 0.010 62.106 62.100 -0.006 0.000 0.891 1041 T CB -0.206 68.656 68.868 -0.009 0.000 1.149 1041 T HN 0.485 nan 8.240 nan 0.000 0.524 1042 M N 2.115 121.714 119.600 -0.002 0.000 2.383 1042 M HA 0.509 4.990 4.480 0.000 0.000 0.325 1042 M C -2.896 173.406 176.300 0.003 0.000 1.092 1042 M CA -2.362 52.937 55.300 -0.001 0.000 0.961 1042 M CB 1.981 34.581 32.600 -0.001 0.000 1.672 1042 M HN -0.228 nan 8.290 nan 0.000 0.438 1043 P HA 0.064 nan 4.420 nan 0.000 0.265 1043 P C 0.797 178.104 177.300 0.010 0.000 1.193 1043 P CA 0.983 64.088 63.100 0.009 0.000 0.765 1043 P CB 0.491 32.197 31.700 0.009 0.000 0.823 1044 G N 1.518 110.326 108.800 0.013 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 0.086 174.993 174.900 0.010 0.000 0.975 1044 G CA -0.014 45.094 45.100 0.013 0.000 0.642 1044 G HN 0.539 nan 8.290 nan 0.000 0.536 1045 K N 0.454 120.859 120.400 0.009 0.000 2.118 1045 K HA 0.639 4.959 4.320 0.000 0.000 0.254 1045 K C -0.261 176.344 176.600 0.008 0.000 0.961 1045 K CA -0.419 55.872 56.287 0.007 0.000 0.876 1045 K CB 1.612 34.115 32.500 0.005 0.000 1.077 1045 K HN 0.114 nan 8.250 nan 0.000 0.440 1046 S N 1.699 117.403 115.700 0.007 0.000 2.593 1046 S HA 0.507 4.978 4.470 0.000 0.000 0.297 1046 S C -0.662 173.941 174.600 0.005 0.000 1.112 1046 S CA -0.759 57.446 58.200 0.007 0.000 1.043 1046 S CB 1.182 64.386 63.200 0.007 0.000 1.054 1046 S HN 0.556 nan 8.310 nan 0.000 0.516 1047 M N 3.219 122.822 119.600 0.005 0.000 2.464 1047 M HA 0.639 5.119 4.480 0.000 0.000 0.308 1047 M C -1.469 174.833 176.300 0.004 0.000 1.127 1047 M CA -0.851 54.451 55.300 0.004 0.000 0.913 1047 M CB 1.449 34.051 32.600 0.003 0.000 1.689 1047 M HN 0.517 nan 8.290 nan 0.000 0.445 1048 V N 1.749 121.665 119.914 0.004 0.000 2.513 1048 V HA 1.048 5.168 4.120 0.000 0.000 0.299 1048 V C -0.694 175.402 176.094 0.003 0.000 1.035 1048 V CA -0.419 61.883 62.300 0.003 0.000 0.889 1048 V CB 0.834 32.659 31.823 0.003 0.000 0.988 1048 V HN 0.989 nan 8.190 nan 0.000 0.440 1049 A N 4.875 127.697 122.820 0.003 0.000 2.498 1049 A HA 0.959 5.279 4.320 0.000 0.000 0.298 1049 A C -1.080 176.505 177.584 0.003 0.000 1.075 1049 A CA -0.750 51.288 52.037 0.002 0.000 0.714 1049 A CB 1.870 20.871 19.000 0.002 0.000 1.299 1049 A HN 1.413 nan 8.150 nan 0.000 0.407 1050 I N 0.130 120.702 120.570 0.003 0.000 2.769 1050 I HA 0.793 4.963 4.170 0.000 0.000 0.298 1050 I C -0.489 175.630 176.117 0.003 0.000 1.128 1050 I CA -0.510 60.792 61.300 0.003 0.000 1.031 1050 I CB 2.096 40.098 38.000 0.004 0.000 1.235 1050 I HN 1.059 nan 8.210 nan 0.000 0.423 1051 A N 4.169 126.992 122.820 0.004 0.000 2.549 1051 A HA 0.890 5.211 4.320 0.000 0.000 0.297 1051 A C -0.996 176.592 177.584 0.007 0.000 1.061 1051 A CA -0.254 51.785 52.037 0.005 0.000 0.690 1051 A CB 1.641 20.643 19.000 0.003 0.000 1.287 1051 A HN 0.899 nan 8.150 nan 0.000 0.402 1052 G N -0.067 108.739 108.800 0.009 0.000 2.533 1052 G HA2 0.788 4.748 3.960 0.000 0.000 0.304 1052 G HA3 0.788 4.748 3.960 0.000 0.000 0.304 1052 G C -0.452 174.459 174.900 0.018 0.000 1.263 1052 G CA 0.106 45.213 45.100 0.013 0.000 0.964 1052 G HN 1.891 nan 8.290 nan 0.000 0.479 1053 S N -1.320 114.395 115.700 0.024 0.000 2.638 1053 S HA 0.832 5.302 4.470 0.000 0.000 0.274 1053 S C -0.999 173.632 174.600 0.051 0.000 1.157 1053 S CA -0.584 57.638 58.200 0.037 0.000 0.826 1053 S CB 1.886 65.108 63.200 0.036 0.000 1.139 1053 S HN 1.442 nan 8.310 nan 0.000 0.474 1054 S N 0.517 116.261 115.700 0.073 0.000 2.677 1054 S HA 0.649 5.120 4.470 0.000 0.000 0.283 1054 S C -2.190 172.502 174.600 0.154 0.000 1.159 1054 S CA -0.479 57.770 58.200 0.082 0.000 1.001 1054 S CB 1.006 64.233 63.200 0.044 0.000 1.032 1054 S HN 0.950 nan 8.310 nan 0.000 0.487 1055 Y N 4.350 124.651 120.300 0.001 0.000 2.315 1055 Y HA 0.368 4.918 4.550 0.000 0.000 0.324 1055 Y C -0.143 175.757 175.900 0.001 0.000 1.062 1055 Y CA -0.329 57.771 58.100 0.001 0.000 1.159 1055 Y CB 1.043 39.504 38.460 0.001 0.000 1.145 1055 Y HN 0.773 nan 8.280 nan 0.000 0.442 1056 Q N 4.295 123.839 119.800 -0.427 0.000 2.468 1056 Q HA -0.217 4.123 4.340 0.000 0.000 0.289 1056 Q C 1.050 176.972 176.000 -0.130 0.000 1.299 1056 Q CA 1.578 57.170 55.803 -0.353 0.000 0.838 1056 Q CB -1.651 26.780 28.738 -0.511 0.000 1.195 1056 Q HN 1.548 nan 8.270 nan 0.000 0.456 1057 G N -1.293 107.462 108.800 -0.076 0.000 2.179 1057 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 1057 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 1057 G C 0.050 174.951 174.900 0.001 0.000 0.977 1057 G CA 0.581 45.662 45.100 -0.030 0.000 0.641 1057 G HN 0.302 nan 8.290 nan 0.000 0.533 1058 Q N 0.227 120.043 119.800 0.026 0.000 2.301 1058 Q HA 0.597 4.937 4.340 0.000 0.000 0.267 1058 Q C -0.442 175.595 176.000 0.062 0.000 1.035 1058 Q CA -0.706 55.127 55.803 0.051 0.000 0.856 1058 Q CB 1.486 30.270 28.738 0.077 0.000 1.337 1058 Q HN 0.309 nan 8.270 nan 0.000 0.450 1059 N N -0.311 118.417 118.700 0.047 0.000 2.370 1059 N HA 0.690 5.430 4.740 0.000 0.000 0.303 1059 N C -0.550 174.984 175.510 0.039 0.000 1.103 1059 N CA -0.374 52.702 53.050 0.043 0.000 0.848 1059 N CB 1.921 40.425 38.487 0.028 0.000 1.235 1059 N HN 0.670 nan 8.380 nan 0.000 0.496 1060 G N -0.202 108.619 108.800 0.036 0.000 2.453 1060 G HA2 0.675 4.635 3.960 0.000 0.000 0.323 1060 G HA3 0.675 4.635 3.960 0.000 0.000 0.323 1060 G C -1.525 173.385 174.900 0.016 0.000 1.198 1060 G CA -0.252 44.862 45.100 0.023 0.000 0.959 1060 G HN 0.396 nan 8.290 nan 0.000 0.482 1061 L N 0.841 122.070 121.223 0.011 0.000 2.464 1061 L HA 0.863 5.203 4.340 0.000 0.000 0.266 1061 L C -0.362 176.511 176.870 0.005 0.000 0.965 1061 L CA -0.563 54.282 54.840 0.008 0.000 0.833 1061 L CB 1.932 43.996 42.059 0.008 0.000 1.296 1061 L HN 0.932 nan 8.230 nan 0.000 0.405 1062 A N 5.543 128.365 122.820 0.004 0.000 2.414 1062 A HA 0.911 5.231 4.320 0.000 0.000 0.306 1062 A C -1.288 176.298 177.584 0.003 0.000 1.054 1062 A CA -0.519 51.520 52.037 0.002 0.000 0.724 1062 A CB 1.237 20.237 19.000 0.000 0.000 1.267 1062 A HN 0.642 nan 8.150 nan 0.000 0.418 1063 I N 0.784 121.356 120.570 0.002 0.000 2.569 1063 I HA 0.781 4.951 4.170 0.000 0.000 0.296 1063 I C 0.371 176.489 176.117 0.002 0.000 1.028 1063 I CA -0.851 60.451 61.300 0.003 0.000 1.082 1063 I CB 2.455 40.456 38.000 0.003 0.000 1.264 1063 I HN 0.730 nan 8.210 nan 0.000 0.429 1064 G N 3.776 112.578 108.800 0.003 0.000 2.667 1064 G HA2 0.688 4.648 3.960 0.000 0.000 0.298 1064 G HA3 0.688 4.648 3.960 0.000 0.000 0.298 1064 G C -1.115 173.787 174.900 0.004 0.000 1.377 1064 G CA -0.684 44.417 45.100 0.003 0.000 0.964 1064 G HN 0.615 nan 8.290 nan 0.000 0.493 1065 V N -0.674 119.243 119.914 0.005 0.000 2.815 1065 V HA 0.970 5.090 4.120 0.000 0.000 0.314 1065 V C -0.000 176.098 176.094 0.007 0.000 1.064 1065 V CA -0.729 61.575 62.300 0.006 0.000 0.952 1065 V CB 1.306 33.132 31.823 0.006 0.000 1.020 1065 V HN 1.336 nan 8.190 nan 0.000 0.439 1066 S N 2.430 118.134 115.700 0.008 0.000 2.607 1066 S HA 0.894 5.364 4.470 0.000 0.000 0.273 1066 S C -0.844 173.762 174.600 0.011 0.000 1.148 1066 S CA -0.993 57.213 58.200 0.010 0.000 0.833 1066 S CB 2.493 65.698 63.200 0.009 0.000 1.130 1066 S HN 1.220 nan 8.310 nan 0.000 0.470 1067 R N 0.507 121.016 120.500 0.014 0.000 2.594 1067 R HA 0.584 4.924 4.340 0.000 0.000 0.265 1067 R C -1.896 174.416 176.300 0.020 0.000 1.070 1067 R CA -0.688 55.421 56.100 0.015 0.000 0.909 1067 R CB 1.223 31.532 30.300 0.015 0.000 1.243 1067 R HN 0.835 nan 8.270 nan 0.000 0.455 1068 I N 3.151 123.733 120.570 0.019 0.000 2.377 1068 I HA 0.246 4.416 4.170 0.000 0.000 0.293 1068 I C 0.671 176.804 176.117 0.027 0.000 0.987 1068 I CA -0.886 60.428 61.300 0.024 0.000 1.185 1068 I CB 1.954 39.964 38.000 0.017 0.000 1.341 1068 I HN 0.738 nan 8.210 nan 0.000 0.455 1069 S N 2.839 118.561 115.700 0.037 0.000 2.569 1069 S HA 0.005 4.475 4.470 0.000 0.000 0.274 1069 S C 0.664 175.283 174.600 0.032 0.000 1.353 1069 S CA -0.407 57.816 58.200 0.037 0.000 1.023 1069 S CB 0.917 64.148 63.200 0.052 0.000 0.876 1069 S HN 0.585 nan 8.310 nan 0.000 0.540 1070 D N 1.781 122.198 120.400 0.028 0.000 2.158 1070 D HA -0.157 4.484 4.640 0.000 0.000 0.197 1070 D C 1.638 177.953 176.300 0.025 0.000 0.995 1070 D CA 1.833 55.847 54.000 0.023 0.000 0.846 1070 D CB -0.493 40.319 40.800 0.020 0.000 0.941 1070 D HN 0.865 nan 8.370 nan 0.000 0.456 1071 N N -0.400 118.321 118.700 0.034 0.000 2.461 1071 N HA 0.025 4.765 4.740 0.000 0.000 0.188 1071 N C 1.367 176.900 175.510 0.038 0.000 1.134 1071 N CA 1.081 54.154 53.050 0.038 0.000 0.878 1071 N CB 0.099 38.616 38.487 0.049 0.000 0.972 1071 N HN 0.187 nan 8.380 nan 0.000 0.456 1072 G N 0.341 109.162 108.800 0.035 0.000 2.179 1072 G HA2 -0.364 3.597 3.960 0.000 0.000 0.260 1072 G HA3 -0.364 3.597 3.960 0.000 0.000 0.260 1072 G C 0.956 175.872 174.900 0.027 0.000 0.977 1072 G CA 0.660 45.774 45.100 0.024 0.000 0.641 1072 G HN 0.495 nan 8.290 nan 0.000 0.533 1073 K N -0.788 119.651 120.400 0.065 0.000 2.262 1073 K HA 0.342 4.662 4.320 0.000 0.000 0.200 1073 K C 0.616 177.307 176.600 0.151 0.000 1.049 1073 K CA 0.996 57.336 56.287 0.089 0.000 0.979 1073 K CB 0.687 33.321 32.500 0.223 0.000 0.773 1073 K HN 0.299 nan 8.250 nan 0.000 0.474 1074 V N 2.428 122.429 119.914 0.145 0.000 2.487 1074 V HA 0.377 4.497 4.120 0.000 0.000 0.298 1074 V C -0.626 175.520 176.094 0.087 0.000 1.028 1074 V CA -0.750 61.642 62.300 0.153 0.000 0.860 1074 V CB 1.862 33.773 31.823 0.148 0.000 0.991 1074 V HN 0.065 nan 8.190 nan 0.000 0.427 1075 I N 6.016 126.633 120.570 0.079 0.000 2.465 1075 I HA 0.579 4.749 4.170 0.000 0.000 0.291 1075 I C -0.399 175.747 176.117 0.048 0.000 1.014 1075 I CA -0.630 60.700 61.300 0.050 0.000 1.093 1075 I CB 1.908 39.929 38.000 0.036 0.000 1.267 1075 I HN 0.587 nan 8.210 nan 0.000 0.431 1076 I N 3.051 123.642 120.570 0.036 0.000 2.562 1076 I HA 0.705 4.876 4.170 0.000 0.000 0.301 1076 I C -0.704 175.426 176.117 0.021 0.000 1.003 1076 I CA -0.743 60.574 61.300 0.029 0.000 1.127 1076 I CB 1.787 39.802 38.000 0.025 0.000 1.304 1076 I HN 0.547 nan 8.210 nan 0.000 0.446 1077 R N 5.219 125.730 120.500 0.018 0.000 2.574 1077 R HA 0.787 5.128 4.340 0.000 0.000 0.288 1077 R C -1.688 174.619 176.300 0.011 0.000 1.004 1077 R CA -0.806 55.302 56.100 0.013 0.000 0.895 1077 R CB 2.527 32.834 30.300 0.012 0.000 1.191 1077 R HN 0.585 nan 8.270 nan 0.000 0.444 1078 L N 0.719 121.947 121.223 0.008 0.000 2.422 1078 L HA 0.618 4.958 4.340 0.000 0.000 0.264 1078 L C -0.530 176.343 176.870 0.005 0.000 0.984 1078 L CA -0.552 54.292 54.840 0.007 0.000 0.819 1078 L CB 2.401 44.464 42.059 0.007 0.000 1.330 1078 L HN 0.564 nan 8.230 nan 0.000 0.410 1079 S N 0.543 116.245 115.700 0.003 0.000 2.536 1079 S HA 0.884 5.354 4.470 0.000 0.000 0.271 1079 S C -0.948 173.653 174.600 0.001 0.000 1.134 1079 S CA -0.319 57.882 58.200 0.002 0.000 0.897 1079 S CB 1.823 65.024 63.200 0.001 0.000 1.094 1079 S HN 0.834 nan 8.310 nan 0.000 0.473 1080 G N 1.774 110.575 108.800 0.001 0.000 2.542 1080 G HA2 0.681 4.642 3.960 0.000 0.000 0.311 1080 G HA3 0.681 4.642 3.960 0.000 0.000 0.311 1080 G C -0.649 174.252 174.900 0.001 0.000 1.298 1080 G CA -0.500 44.601 45.100 0.001 0.000 0.973 1080 G HN 0.957 nan 8.290 nan 0.000 0.487 1081 T N -1.707 112.847 114.554 0.000 0.000 2.906 1081 T HA 0.804 5.154 4.350 0.000 0.000 0.295 1081 T C -0.335 174.366 174.700 0.002 0.000 1.061 1081 T CA -0.719 61.382 62.100 0.000 0.000 1.000 1081 T CB 2.353 71.220 68.868 -0.003 0.000 1.103 1081 T HN 0.681 nan 8.240 nan 0.000 0.486 1082 T N 0.704 115.261 114.554 0.004 0.000 2.716 1082 T HA 0.800 5.150 4.350 0.000 0.000 0.286 1082 T C -1.480 173.225 174.700 0.008 0.000 1.052 1082 T CA -0.566 61.537 62.100 0.005 0.000 1.024 1082 T CB 1.377 70.248 68.868 0.006 0.000 1.349 1082 T HN 1.139 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 0.268 5.008 4.740 0.000 0.000 0.278 1083 N C 0.345 175.865 175.510 0.016 0.000 1.544 1083 N CA -0.112 52.947 53.050 0.016 0.000 0.869 1083 N CB 0.359 38.858 38.487 0.019 0.000 1.584 1083 N HN 0.407 nan 8.380 nan 0.000 0.564 1084 S N -1.860 113.852 115.700 0.020 0.000 2.555 1084 S HA -0.045 4.425 4.470 0.000 0.000 0.230 1084 S C 0.578 175.188 174.600 0.016 0.000 0.978 1084 S CA 0.422 58.633 58.200 0.018 0.000 0.934 1084 S CB -0.362 62.850 63.200 0.020 0.000 0.766 1084 S HN 0.518 nan 8.310 nan 0.000 0.533 1085 Q N 0.683 120.493 119.800 0.017 0.000 2.319 1085 Q HA 0.266 4.606 4.340 0.000 0.000 0.202 1085 Q C 1.326 177.333 176.000 0.011 0.000 0.896 1085 Q CA 0.547 56.359 55.803 0.015 0.000 0.942 1085 Q CB 0.091 28.839 28.738 0.017 0.000 1.083 1085 Q HN 0.748 nan 8.270 nan 0.000 0.510 1086 G N 1.789 110.595 108.800 0.010 0.000 2.179 1086 G HA2 -0.230 3.731 3.960 0.000 0.000 0.257 1086 G HA3 -0.230 3.731 3.960 0.000 0.000 0.257 1086 G C -0.113 174.791 174.900 0.007 0.000 1.010 1086 G CA 0.181 45.286 45.100 0.008 0.000 0.736 1086 G HN 0.049 nan 8.290 nan 0.000 0.513 1087 K N 1.533 121.938 120.400 0.008 0.000 2.234 1087 K HA 0.543 4.863 4.320 0.000 0.000 0.277 1087 K C 0.690 177.292 176.600 0.004 0.000 1.038 1087 K CA 0.144 56.435 56.287 0.006 0.000 0.888 1087 K CB 1.350 33.854 32.500 0.007 0.000 1.091 1087 K HN 0.508 nan 8.250 nan 0.000 0.467 1088 T N -0.933 113.623 114.554 0.003 0.000 2.907 1088 T HA 0.754 5.104 4.350 0.000 0.000 0.284 1088 T C 0.418 175.119 174.700 0.001 0.000 1.004 1088 T CA -0.838 61.264 62.100 0.002 0.000 1.063 1088 T CB 1.795 70.665 68.868 0.002 0.000 0.992 1088 T HN 0.477 nan 8.240 nan 0.000 0.483 1089 G N 0.467 109.266 108.800 -0.001 0.000 2.574 1089 G HA2 0.683 4.643 3.960 0.000 0.000 0.299 1089 G HA3 0.683 4.643 3.960 0.000 0.000 0.299 1089 G C -0.991 173.908 174.900 -0.001 0.000 1.298 1089 G CA -0.825 44.273 45.100 -0.002 0.000 0.952 1089 G HN 1.370 nan 8.290 nan 0.000 0.477 1090 V N -2.175 117.738 119.914 -0.001 0.000 2.841 1090 V HA 0.974 5.094 4.120 0.000 0.000 0.310 1090 V C -0.088 176.006 176.094 -0.001 0.000 1.090 1090 V CA -0.906 61.393 62.300 -0.000 0.000 0.930 1090 V CB 1.090 32.913 31.823 0.001 0.000 1.014 1090 V HN 1.806 nan 8.190 nan 0.000 0.425 1091 A N 2.238 125.058 122.820 0.000 0.000 2.549 1091 A HA 1.074 5.394 4.320 0.000 0.000 0.297 1091 A C -0.540 177.046 177.584 0.003 0.000 1.061 1091 A CA -0.215 51.823 52.037 0.001 0.000 0.690 1091 A CB 1.914 20.913 19.000 -0.001 0.000 1.287 1091 A HN 2.552 nan 8.150 nan 0.000 0.402 1092 A N 0.328 123.151 122.820 0.005 0.000 2.488 1092 A HA 0.903 5.223 4.320 0.000 0.000 0.298 1092 A C -0.176 177.414 177.584 0.011 0.000 1.044 1092 A CA 0.058 52.100 52.037 0.008 0.000 0.693 1092 A CB 1.541 20.546 19.000 0.008 0.000 1.272 1092 A HN 2.280 nan 8.150 nan 0.000 0.402 1093 G N -0.650 108.159 108.800 0.014 0.000 2.574 1093 G HA2 0.727 4.687 3.960 0.000 0.000 0.299 1093 G HA3 0.727 4.687 3.960 0.000 0.000 0.299 1093 G C -1.636 173.280 174.900 0.027 0.000 1.298 1093 G CA -0.542 44.570 45.100 0.020 0.000 0.952 1093 G HN 1.753 nan 8.290 nan 0.000 0.477 1094 V N -0.088 119.847 119.914 0.036 0.000 2.808 1094 V HA 0.938 5.058 4.120 0.000 0.000 0.308 1094 V C -0.017 176.120 176.094 0.072 0.000 1.099 1094 V CA 0.317 62.647 62.300 0.049 0.000 0.920 1094 V CB 1.850 33.699 31.823 0.043 0.000 1.014 1094 V HN 1.441 nan 8.190 nan 0.000 0.425 1095 G N 3.974 112.830 108.800 0.094 0.000 2.619 1095 G HA2 0.643 4.604 3.960 0.000 0.000 0.296 1095 G HA3 0.643 4.604 3.960 0.000 0.000 0.296 1095 G C -2.360 172.666 174.900 0.211 0.000 1.334 1095 G CA -0.675 44.506 45.100 0.135 0.000 0.934 1095 G HN 1.039 nan 8.290 nan 0.000 0.476 1096 Y N 0.868 121.238 120.300 0.116 0.000 2.373 1096 Y HA 0.587 5.137 4.550 0.000 0.000 0.336 1096 Y C -0.241 175.821 175.900 0.269 0.000 0.979 1096 Y CA -0.970 57.223 58.100 0.155 0.000 1.080 1096 Y CB 1.835 40.373 38.460 0.130 0.000 1.190 1096 Y HN 0.717 nan 8.280 nan 0.000 0.446 1097 Q N 5.523 125.133 119.800 -0.316 0.000 2.345 1097 Q HA 0.714 5.054 4.340 0.000 0.000 0.268 1097 Q C -1.483 174.301 176.000 -0.361 0.000 1.054 1097 Q CA -0.771 54.865 55.803 -0.279 0.000 0.835 1097 Q CB 2.600 31.223 28.738 -0.192 0.000 1.339 1097 Q HN 0.785 nan 8.270 nan 0.000 0.447 1098 W N 0.000 121.049 121.300 -0.419 0.000 2.388 1098 W HA 0.000 4.660 4.660 0.000 0.000 0.303 1098 W CA 0.000 57.170 57.345 -0.291 0.000 1.226 1098 W CB 0.000 29.310 29.460 -0.250 0.000 1.126 1098 W HN 0.000 nan 8.180 nan 0.000 0.535