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_E 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 1.125 121.039 119.914 0.001 0.000 2.591 999 V HA 0.005 4.125 4.120 0.000 0.000 0.249 999 V C 2.906 179.001 176.094 0.001 0.000 1.053 999 V CA 2.268 64.568 62.300 0.001 0.000 1.068 999 V CB -0.455 31.368 31.823 0.001 0.000 0.689 999 V HN 0.707 nan 8.190 nan 0.000 0.462 1000 A N 0.469 123.289 122.820 0.001 0.000 1.930 1000 A HA -0.163 4.157 4.320 0.000 0.000 0.217 1000 A C 2.432 180.016 177.584 0.001 0.000 1.175 1000 A CA 2.334 54.372 52.037 0.001 0.000 0.627 1000 A CB -0.596 18.404 19.000 0.001 0.000 0.815 1000 A HN 0.505 nan 8.150 nan 0.000 0.443 1001 K N -0.994 119.406 120.400 0.001 0.000 1.973 1001 K HA 0.057 4.377 4.320 0.000 0.000 0.210 1001 K C 2.543 179.144 176.600 0.001 0.000 1.045 1001 K CA 1.874 58.161 56.287 0.001 0.000 0.937 1001 K CB -2.063 30.438 32.500 0.001 0.000 0.721 1001 K HN 0.895 nan 8.250 nan 0.000 0.438 1002 G N 0.764 109.564 108.800 0.001 0.000 2.869 1002 G HA2 -0.356 3.604 3.960 0.000 0.000 0.240 1002 G HA3 -0.356 3.604 3.960 0.000 0.000 0.240 1002 G C 1.819 176.719 174.900 0.001 0.000 1.143 1002 G CA 2.276 47.376 45.100 0.001 0.000 0.749 1002 G HN 0.549 nan 8.290 nan 0.000 0.646 1003 V N 0.388 120.303 119.914 0.001 0.000 2.591 1003 V HA -0.090 4.030 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 2.257 64.557 62.300 0.001 0.000 1.068 1003 V CB -0.516 31.308 31.823 0.001 0.000 0.689 1003 V HN 0.469 nan 8.190 nan 0.000 0.462 1004 T N 0.401 114.955 114.554 0.001 0.000 2.777 1004 T HA -0.120 4.230 4.350 0.000 0.000 0.266 1004 T C 1.806 176.506 174.700 0.001 0.000 1.040 1004 T CA 1.362 63.462 62.100 0.001 0.000 1.141 1004 T CB -0.304 68.565 68.868 0.001 0.000 0.868 1004 T HN 0.402 nan 8.240 nan 0.000 0.444 1005 N N 1.143 119.844 118.700 0.001 0.000 2.331 1005 N HA 0.031 4.771 4.740 0.000 0.000 0.180 1005 N C 1.666 177.177 175.510 0.001 0.000 1.019 1005 N CA 0.406 53.457 53.050 0.001 0.000 0.881 1005 N CB -0.339 38.149 38.487 0.001 0.000 0.972 1005 N HN 0.249 nan 8.380 nan 0.000 0.435 1006 L N 0.769 121.992 121.223 0.001 0.000 2.109 1006 L HA 0.090 4.430 4.340 0.000 0.000 0.207 1006 L C 2.009 178.880 176.870 0.001 0.000 1.086 1006 L CA 1.174 56.015 54.840 0.001 0.000 0.760 1006 L CB -0.515 41.545 42.059 0.001 0.000 0.910 1006 L HN 0.065 nan 8.230 nan 0.000 0.437 1007 A N -0.607 122.214 122.820 0.001 0.000 1.929 1007 A HA 0.051 4.371 4.320 0.000 0.000 0.216 1007 A C 2.318 179.903 177.584 0.001 0.000 1.176 1007 A CA 1.121 53.158 52.037 0.001 0.000 0.628 1007 A CB -1.488 17.513 19.000 0.001 0.000 0.816 1007 A HN 0.486 nan 8.150 nan 0.000 0.444 1008 G N -0.633 108.168 108.800 0.001 0.000 2.476 1008 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 1008 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 1008 G C 1.637 176.538 174.900 0.002 0.000 1.164 1008 G CA 1.190 46.291 45.100 0.001 0.000 0.768 1008 G HN 0.598 nan 8.290 nan 0.000 0.560 1009 Q N -0.312 119.489 119.800 0.002 0.000 2.084 1009 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 1009 Q C 2.764 178.765 176.000 0.002 0.000 0.978 1009 Q CA 1.525 57.329 55.803 0.002 0.000 0.844 1009 Q CB -0.119 28.620 28.738 0.002 0.000 0.898 1009 Q HN 0.375 nan 8.270 nan 0.000 0.426 1010 V N 1.477 121.393 119.914 0.002 0.000 2.427 1010 V HA -0.221 3.899 4.120 0.000 0.000 0.248 1010 V C 1.884 177.980 176.094 0.002 0.000 1.051 1010 V CA 1.661 63.962 62.300 0.002 0.000 1.048 1010 V CB -0.569 31.255 31.823 0.002 0.000 0.666 1010 V HN 0.399 nan 8.190 nan 0.000 0.456 1011 N N 0.852 119.553 118.700 0.002 0.000 2.188 1011 N HA -0.113 4.627 4.740 0.000 0.000 0.184 1011 N C 1.644 177.155 175.510 0.002 0.000 1.018 1011 N CA 1.304 54.355 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 0.472 nan 8.380 nan 0.000 0.426 1012 N N 0.689 119.390 118.700 0.002 0.000 2.244 1012 N HA -0.079 4.661 4.740 0.000 0.000 0.183 1012 N C 1.562 177.074 175.510 0.003 0.000 1.016 1012 N CA 0.287 53.338 53.050 0.002 0.000 0.866 1012 N CB -0.291 38.197 38.487 0.002 0.000 0.980 1012 N HN 0.138 nan 8.380 nan 0.000 0.430 1013 L N 1.175 122.400 121.223 0.003 0.000 2.109 1013 L HA 0.017 4.357 4.340 0.000 0.000 0.207 1013 L C 1.859 178.731 176.870 0.004 0.000 1.086 1013 L CA 1.507 56.349 54.840 0.003 0.000 0.760 1013 L CB -0.459 41.602 42.059 0.003 0.000 0.910 1013 L HN 0.037 nan 8.230 nan 0.000 0.437 1014 E N -0.096 120.106 120.200 0.003 0.000 2.049 1014 E HA -0.202 4.148 4.350 0.000 0.000 0.198 1014 E C 2.048 178.650 176.600 0.004 0.000 1.007 1014 E CA 1.474 57.876 56.400 0.003 0.000 0.809 1014 E CB -0.732 28.970 29.700 0.002 0.000 0.749 1014 E HN 0.593 nan 8.360 nan 0.000 0.450 1015 G N 1.055 109.857 108.800 0.003 0.000 2.422 1015 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 1015 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 1015 G C 1.618 176.521 174.900 0.005 0.000 1.140 1015 G CA 0.818 45.920 45.100 0.004 0.000 0.775 1015 G HN 0.212 nan 8.290 nan 0.000 0.545 1016 K N 0.133 120.536 120.400 0.005 0.000 2.103 1016 K HA 0.026 4.346 4.320 0.000 0.000 0.204 1016 K C 2.526 179.130 176.600 0.007 0.000 1.052 1016 K CA 0.775 57.065 56.287 0.006 0.000 0.945 1016 K CB -0.126 32.377 32.500 0.005 0.000 0.722 1016 K HN 0.180 nan 8.250 nan 0.000 0.443 1017 V N 2.091 122.009 119.914 0.007 0.000 2.343 1017 V HA -0.256 3.864 4.120 0.000 0.000 0.247 1017 V C 1.822 177.921 176.094 0.009 0.000 1.051 1017 V CA 1.908 64.212 62.300 0.008 0.000 1.036 1017 V CB -0.658 31.169 31.823 0.007 0.000 0.654 1017 V HN 0.388 nan 8.190 nan 0.000 0.451 1018 N N 0.077 118.782 118.700 0.008 0.000 2.166 1018 N HA -0.176 4.564 4.740 0.000 0.000 0.186 1018 N C 1.805 177.321 175.510 0.010 0.000 1.019 1018 N CA 1.438 54.493 53.050 0.008 0.000 0.856 1018 N CB -0.317 38.173 38.487 0.005 0.000 0.993 1018 N HN 0.497 nan 8.380 nan 0.000 0.426 1019 K N 0.501 120.907 120.400 0.010 0.000 2.025 1019 K HA -0.029 4.291 4.320 0.000 0.000 0.207 1019 K C 1.725 178.334 176.600 0.014 0.000 1.049 1019 K CA 0.817 57.111 56.287 0.011 0.000 0.933 1019 K CB -0.101 32.405 32.500 0.009 0.000 0.714 1019 K HN -0.094 nan 8.250 nan 0.000 0.438 1020 V N 0.914 120.836 119.914 0.013 0.000 2.332 1020 V HA -0.234 3.886 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 64.530 62.300 0.015 0.000 1.038 1020 V CB -0.929 30.902 31.823 0.013 0.000 0.651 1020 V HN 0.644 nan 8.190 nan 0.000 0.450 1021 G N -0.526 108.287 108.800 0.023 0.000 2.421 1021 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 1021 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 1021 G C 1.654 176.578 174.900 0.040 0.000 1.171 1021 G CA 0.880 45.998 45.100 0.031 0.000 0.775 1021 G HN 0.475 nan 8.290 nan 0.000 0.543 1022 K N -0.084 120.334 120.400 0.030 0.000 2.032 1022 K HA -0.063 4.257 4.320 0.000 0.000 0.209 1022 K C 2.741 179.365 176.600 0.040 0.000 1.048 1022 K CA 0.950 57.257 56.287 0.033 0.000 0.927 1022 K CB -0.110 32.403 32.500 0.022 0.000 0.712 1022 K HN 0.030 nan 8.250 nan 0.000 0.441 1023 R N 0.422 120.941 120.500 0.031 0.000 2.120 1023 R HA -0.044 4.296 4.340 0.000 0.000 0.234 1023 R C 2.213 178.532 176.300 0.032 0.000 1.123 1023 R CA 1.300 57.417 56.100 0.027 0.000 0.975 1023 R CB -0.830 29.481 30.300 0.018 0.000 0.866 1023 R HN 0.246 nan 8.270 nan 0.000 0.446 1024 A N 1.677 124.520 122.820 0.039 0.000 1.873 1024 A HA -0.159 4.161 4.320 0.000 0.000 0.215 1024 A C 1.692 179.318 177.584 0.070 0.000 1.186 1024 A CA 1.668 53.731 52.037 0.043 0.000 0.616 1024 A CB -0.364 18.665 19.000 0.048 0.000 0.823 1024 A HN 0.151 nan 8.150 nan 0.000 0.442 1025 D N 0.223 120.699 120.400 0.127 0.000 2.123 1025 D HA -0.097 4.543 4.640 0.000 0.000 0.196 1025 D C 2.197 178.603 176.300 0.177 0.000 0.992 1025 D CA 1.605 55.755 54.000 0.250 0.000 0.833 1025 D CB -0.438 40.485 40.800 0.205 0.000 0.954 1025 D HN 0.435 nan 8.370 nan 0.000 0.455 1026 A N 0.804 123.680 122.820 0.093 0.000 1.898 1026 A HA 0.011 4.331 4.320 0.000 0.000 0.216 1026 A C 2.409 180.009 177.584 0.026 0.000 1.181 1026 A CA 1.996 54.069 52.037 0.059 0.000 0.620 1026 A CB -1.068 17.957 19.000 0.041 0.000 0.819 1026 A HN 0.297 nan 8.150 nan 0.000 0.442 1027 G N -1.002 107.804 108.800 0.010 0.000 2.440 1027 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 1027 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 1027 G C 1.578 176.445 174.900 -0.055 0.000 1.154 1027 G CA 1.702 46.791 45.100 -0.017 0.000 0.767 1027 G HN 0.422 nan 8.290 nan 0.000 0.552 1028 T N 1.518 116.012 114.554 -0.101 0.000 2.746 1028 T HA 0.024 4.374 4.350 0.000 0.000 0.267 1028 T C 2.831 177.413 174.700 -0.196 0.000 1.039 1028 T CA 1.535 63.488 62.100 -0.245 0.000 1.142 1028 T CB -0.390 68.141 68.868 -0.563 0.000 0.866 1028 T HN 0.385 nan 8.240 nan 0.000 0.444 1029 A N 1.255 124.034 122.820 -0.069 0.000 1.883 1029 A HA -0.132 4.188 4.320 0.000 0.000 0.217 1029 A C 2.628 180.207 177.584 -0.009 0.000 1.186 1029 A CA 2.140 54.185 52.037 0.013 0.000 0.624 1029 A CB -1.045 18.007 19.000 0.086 0.000 0.822 1029 A HN 0.435 nan 8.150 nan 0.000 0.444 1030 S N -0.372 115.320 115.700 -0.013 0.000 2.365 1030 S HA -0.124 4.346 4.470 0.000 0.000 0.225 1030 S C 2.313 176.898 174.600 -0.024 0.000 1.039 1030 S CA 1.465 59.657 58.200 -0.013 0.000 1.033 1030 S CB -0.513 62.681 63.200 -0.011 0.000 0.887 1030 S HN 0.831 nan 8.310 nan 0.000 0.447 1031 A N 1.091 123.884 122.820 -0.045 0.000 1.930 1031 A HA 0.033 4.353 4.320 0.000 0.000 0.217 1031 A C 2.113 179.668 177.584 -0.049 0.000 1.175 1031 A CA 1.030 53.037 52.037 -0.049 0.000 0.627 1031 A CB -0.672 18.288 19.000 -0.067 0.000 0.815 1031 A HN 0.456 nan 8.150 nan 0.000 0.443 1032 L N -0.758 120.428 121.223 -0.062 0.000 2.042 1032 L HA -0.233 4.107 4.340 0.000 0.000 0.210 1032 L C 3.121 179.981 176.870 -0.015 0.000 1.076 1032 L CA 1.169 55.984 54.840 -0.041 0.000 0.749 1032 L CB -0.592 41.444 42.059 -0.038 0.000 0.893 1032 L HN 0.453 nan 8.230 nan 0.000 0.432 1033 A N -0.026 122.789 122.820 -0.009 0.000 1.877 1033 A HA -0.170 4.150 4.320 0.000 0.000 0.216 1033 A C 2.515 180.097 177.584 -0.004 0.000 1.186 1033 A CA 1.774 53.811 52.037 -0.001 0.000 0.620 1033 A CB -0.718 18.284 19.000 0.003 0.000 0.822 1033 A HN 0.408 nan 8.150 nan 0.000 0.443 1034 A N 0.250 123.065 122.820 -0.009 0.000 1.930 1034 A HA -0.067 4.253 4.320 0.000 0.000 0.217 1034 A C 2.469 180.048 177.584 -0.008 0.000 1.175 1034 A CA 2.181 54.214 52.037 -0.008 0.000 0.627 1034 A CB -0.968 18.027 19.000 -0.010 0.000 0.815 1034 A HN 1.070 nan 8.150 nan 0.000 0.443 1035 S N -1.089 114.604 115.700 -0.012 0.000 2.442 1035 S HA -0.157 4.313 4.470 0.000 0.000 0.236 1035 S C 1.493 176.089 174.600 -0.006 0.000 1.007 1035 S CA 1.411 59.604 58.200 -0.011 0.000 0.965 1035 S CB -0.223 62.967 63.200 -0.017 0.000 0.773 1035 S HN 0.506 nan 8.310 nan 0.000 0.504 1036 Q N 0.531 120.328 119.800 -0.004 0.000 2.282 1036 Q HA 0.420 4.760 4.340 0.000 0.000 0.206 1036 Q C -0.110 175.890 176.000 -0.000 0.000 0.878 1036 Q CA -0.067 55.736 55.803 -0.001 0.000 0.944 1036 Q CB -0.018 28.721 28.738 0.002 0.000 1.100 1036 Q HN 0.581 nan 8.270 nan 0.000 0.509 1037 L N 3.229 124.451 121.223 -0.001 0.000 2.500 1037 L HA 0.096 4.436 4.340 0.000 0.000 0.272 1037 L C -1.894 174.976 176.870 -0.000 0.000 1.149 1037 L CA -1.268 53.572 54.840 0.000 0.000 0.897 1037 L CB -0.149 41.910 42.059 0.000 0.000 1.178 1037 L HN -0.124 nan 8.230 nan 0.000 0.473 1038 P HA 0.067 nan 4.420 nan 0.000 0.272 1038 P C -1.013 176.287 177.300 -0.000 0.000 1.230 1038 P CA -0.396 62.703 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 1.218 121.018 119.800 -0.001 0.000 2.309 1039 Q HA 0.598 4.938 4.340 0.000 0.000 0.264 1039 Q C -0.756 175.244 176.000 -0.000 0.000 1.008 1039 Q CA -1.033 54.770 55.803 0.001 0.000 0.853 1039 Q CB 1.574 30.312 28.738 -0.000 0.000 1.314 1039 Q HN 0.553 nan 8.270 nan 0.000 0.448 1040 A N 1.653 124.474 122.820 0.002 0.000 2.520 1040 A HA 0.136 4.457 4.320 0.000 0.000 0.235 1040 A C 0.764 178.348 177.584 -0.001 0.000 1.065 1040 A CA 0.803 52.841 52.037 0.001 0.000 0.764 1040 A CB 0.084 19.087 19.000 0.004 0.000 1.002 1040 A HN 0.912 nan 8.150 nan 0.000 0.502 1041 T N -1.161 113.391 114.554 -0.003 0.000 3.004 1041 T HA 0.426 4.776 4.350 0.000 0.000 0.266 1041 T C 0.298 174.993 174.700 -0.007 0.000 0.986 1041 T CA 0.024 62.119 62.100 -0.007 0.000 0.902 1041 T CB -0.201 68.661 68.868 -0.009 0.000 1.118 1041 T HN 0.492 nan 8.240 nan 0.000 0.522 1042 M N 2.035 121.633 119.600 -0.003 0.000 2.383 1042 M HA 0.506 4.986 4.480 0.000 0.000 0.325 1042 M C -2.904 173.397 176.300 0.002 0.000 1.092 1042 M CA -2.363 52.936 55.300 -0.002 0.000 0.961 1042 M CB 2.047 34.646 32.600 -0.001 0.000 1.672 1042 M HN -0.233 nan 8.290 nan 0.000 0.438 1043 P HA 0.069 nan 4.420 nan 0.000 0.265 1043 P C 0.780 178.086 177.300 0.009 0.000 1.193 1043 P CA 1.005 64.109 63.100 0.007 0.000 0.765 1043 P CB 0.495 32.200 31.700 0.007 0.000 0.823 1044 G N 1.672 110.480 108.800 0.012 0.000 2.184 1044 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 1044 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 1044 G C 0.065 174.971 174.900 0.010 0.000 0.975 1044 G CA -0.049 45.058 45.100 0.012 0.000 0.642 1044 G HN 0.537 nan 8.290 nan 0.000 0.536 1045 K N 0.550 120.955 120.400 0.009 0.000 2.123 1045 K HA 0.639 4.959 4.320 0.000 0.000 0.259 1045 K C -0.244 176.361 176.600 0.008 0.000 0.960 1045 K CA -0.405 55.886 56.287 0.007 0.000 0.872 1045 K CB 1.649 34.151 32.500 0.005 0.000 1.079 1045 K HN 0.124 nan 8.250 nan 0.000 0.440 1046 S N 1.696 117.400 115.700 0.007 0.000 2.593 1046 S HA 0.524 4.994 4.470 0.000 0.000 0.297 1046 S C -0.608 173.995 174.600 0.005 0.000 1.112 1046 S CA -0.785 57.419 58.200 0.007 0.000 1.043 1046 S CB 1.213 64.417 63.200 0.007 0.000 1.054 1046 S HN 0.575 nan 8.310 nan 0.000 0.516 1047 M N 3.024 122.627 119.600 0.005 0.000 2.457 1047 M HA 0.624 5.104 4.480 0.000 0.000 0.300 1047 M C -1.530 174.773 176.300 0.004 0.000 1.141 1047 M CA -0.840 54.463 55.300 0.004 0.000 0.901 1047 M CB 1.480 34.082 32.600 0.003 0.000 1.687 1047 M HN 0.534 nan 8.290 nan 0.000 0.449 1048 V N 1.731 121.647 119.914 0.004 0.000 2.513 1048 V HA 1.058 5.178 4.120 0.000 0.000 0.299 1048 V C -0.684 175.412 176.094 0.003 0.000 1.035 1048 V CA -0.400 61.902 62.300 0.003 0.000 0.889 1048 V CB 0.884 32.709 31.823 0.003 0.000 0.988 1048 V HN 0.999 nan 8.190 nan 0.000 0.440 1049 A N 4.710 127.532 122.820 0.003 0.000 2.498 1049 A HA 0.958 5.278 4.320 0.000 0.000 0.298 1049 A C -1.111 176.475 177.584 0.003 0.000 1.075 1049 A CA -0.743 51.295 52.037 0.003 0.000 0.714 1049 A CB 1.891 20.892 19.000 0.002 0.000 1.299 1049 A HN 1.420 nan 8.150 nan 0.000 0.407 1050 I N 0.102 120.674 120.570 0.003 0.000 2.722 1050 I HA 0.772 4.943 4.170 0.000 0.000 0.295 1050 I C -0.511 175.608 176.117 0.004 0.000 1.161 1050 I CA -0.484 60.818 61.300 0.003 0.000 1.032 1050 I CB 2.061 40.064 38.000 0.004 0.000 1.244 1050 I HN 1.069 nan 8.210 nan 0.000 0.421 1051 A N 4.278 127.101 122.820 0.004 0.000 2.549 1051 A HA 0.907 5.227 4.320 0.000 0.000 0.297 1051 A C -0.975 176.613 177.584 0.007 0.000 1.061 1051 A CA -0.271 51.769 52.037 0.005 0.000 0.690 1051 A CB 1.684 20.686 19.000 0.004 0.000 1.287 1051 A HN 0.889 nan 8.150 nan 0.000 0.402 1052 G N -0.111 108.694 108.800 0.010 0.000 2.533 1052 G HA2 0.794 4.754 3.960 0.000 0.000 0.304 1052 G HA3 0.794 4.754 3.960 0.000 0.000 0.304 1052 G C -0.495 174.415 174.900 0.018 0.000 1.263 1052 G CA 0.088 45.196 45.100 0.013 0.000 0.964 1052 G HN 1.906 nan 8.290 nan 0.000 0.479 1053 S N -1.376 114.339 115.700 0.025 0.000 2.625 1053 S HA 0.822 5.292 4.470 0.000 0.000 0.271 1053 S C -1.053 173.577 174.600 0.051 0.000 1.161 1053 S CA -0.613 57.610 58.200 0.038 0.000 0.820 1053 S CB 1.863 65.085 63.200 0.037 0.000 1.137 1053 S HN 1.388 nan 8.310 nan 0.000 0.470 1054 S N 0.560 116.303 115.700 0.073 0.000 2.614 1054 S HA 0.664 5.135 4.470 0.000 0.000 0.288 1054 S C -2.180 172.510 174.600 0.151 0.000 1.137 1054 S CA -0.473 57.776 58.200 0.081 0.000 0.992 1054 S CB 1.012 64.238 63.200 0.043 0.000 1.026 1054 S HN 0.929 nan 8.310 nan 0.000 0.486 1055 Y N 4.328 124.628 120.300 0.001 0.000 2.315 1055 Y HA 0.354 4.904 4.550 0.000 0.000 0.324 1055 Y C -0.147 175.754 175.900 0.001 0.000 1.062 1055 Y CA -0.343 57.757 58.100 0.001 0.000 1.159 1055 Y CB 1.011 39.472 38.460 0.001 0.000 1.145 1055 Y HN 0.772 nan 8.280 nan 0.000 0.442 1056 Q N 4.277 123.817 119.800 -0.432 0.000 2.468 1056 Q HA -0.221 4.119 4.340 0.000 0.000 0.289 1056 Q C 1.050 176.974 176.000 -0.126 0.000 1.299 1056 Q CA 1.568 57.162 55.803 -0.348 0.000 0.838 1056 Q CB -1.658 26.787 28.738 -0.489 0.000 1.195 1056 Q HN 1.534 nan 8.270 nan 0.000 0.456 1057 G N -1.158 107.598 108.800 -0.074 0.000 2.179 1057 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 1057 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 1057 G C 0.023 174.925 174.900 0.002 0.000 0.977 1057 G CA 0.579 45.661 45.100 -0.029 0.000 0.641 1057 G HN 0.305 nan 8.290 nan 0.000 0.533 1058 Q N 0.261 120.077 119.800 0.028 0.000 2.306 1058 Q HA 0.571 4.911 4.340 0.000 0.000 0.265 1058 Q C -0.448 175.591 176.000 0.064 0.000 1.022 1058 Q CA -0.720 55.115 55.803 0.053 0.000 0.853 1058 Q CB 1.543 30.328 28.738 0.079 0.000 1.327 1058 Q HN 0.314 nan 8.270 nan 0.000 0.449 1059 N N -0.130 118.598 118.700 0.047 0.000 2.417 1059 N HA 0.685 5.426 4.740 0.000 0.000 0.300 1059 N C -0.493 175.040 175.510 0.039 0.000 1.102 1059 N CA -0.365 52.711 53.050 0.043 0.000 0.886 1059 N CB 1.883 40.387 38.487 0.028 0.000 1.203 1059 N HN 0.672 nan 8.380 nan 0.000 0.496 1060 G N -0.173 108.648 108.800 0.035 0.000 2.481 1060 G HA2 0.662 4.622 3.960 0.000 0.000 0.315 1060 G HA3 0.662 4.622 3.960 0.000 0.000 0.315 1060 G C -1.519 173.391 174.900 0.017 0.000 1.231 1060 G CA -0.252 44.862 45.100 0.023 0.000 0.968 1060 G HN 0.394 nan 8.290 nan 0.000 0.482 1061 L N 0.989 122.219 121.223 0.011 0.000 2.436 1061 L HA 0.879 5.219 4.340 0.000 0.000 0.268 1061 L C -0.378 176.495 176.870 0.005 0.000 0.974 1061 L CA -0.582 54.264 54.840 0.009 0.000 0.826 1061 L CB 1.962 44.026 42.059 0.009 0.000 1.291 1061 L HN 0.946 nan 8.230 nan 0.000 0.406 1062 A N 5.434 128.257 122.820 0.004 0.000 2.449 1062 A HA 0.917 5.237 4.320 0.000 0.000 0.302 1062 A C -1.328 176.257 177.584 0.003 0.000 1.048 1062 A CA -0.513 51.526 52.037 0.002 0.000 0.708 1062 A CB 1.270 20.270 19.000 0.000 0.000 1.274 1062 A HN 0.651 nan 8.150 nan 0.000 0.410 1063 I N 0.527 121.099 120.570 0.002 0.000 2.608 1063 I HA 0.822 4.992 4.170 0.000 0.000 0.295 1063 I C 0.342 176.460 176.117 0.003 0.000 1.049 1063 I CA -0.896 60.406 61.300 0.003 0.000 1.063 1063 I CB 2.537 40.539 38.000 0.003 0.000 1.248 1063 I HN 0.765 nan 8.210 nan 0.000 0.424 1064 G N 3.202 112.004 108.800 0.003 0.000 2.706 1064 G HA2 0.684 4.645 3.960 0.000 0.000 0.297 1064 G HA3 0.684 4.645 3.960 0.000 0.000 0.297 1064 G C -1.256 173.646 174.900 0.004 0.000 1.403 1064 G CA -0.704 44.398 45.100 0.003 0.000 0.954 1064 G HN 0.658 nan 8.290 nan 0.000 0.500 1065 V N -0.883 119.034 119.914 0.005 0.000 2.769 1065 V HA 0.971 5.091 4.120 0.000 0.000 0.312 1065 V C -0.024 176.074 176.094 0.007 0.000 1.061 1065 V CA -0.628 61.675 62.300 0.006 0.000 0.931 1065 V CB 1.291 33.118 31.823 0.006 0.000 1.010 1065 V HN 1.424 nan 8.190 nan 0.000 0.433 1066 S N 2.687 118.392 115.700 0.008 0.000 2.618 1066 S HA 0.903 5.373 4.470 0.000 0.000 0.277 1066 S C -0.829 173.777 174.600 0.011 0.000 1.138 1066 S CA -0.985 57.221 58.200 0.010 0.000 0.844 1066 S CB 2.525 65.731 63.200 0.009 0.000 1.127 1066 S HN 1.237 nan 8.310 nan 0.000 0.474 1067 R N 0.562 121.070 120.500 0.014 0.000 2.594 1067 R HA 0.564 4.904 4.340 0.000 0.000 0.265 1067 R C -1.826 174.486 176.300 0.019 0.000 1.070 1067 R CA -0.676 55.433 56.100 0.015 0.000 0.909 1067 R CB 1.210 31.519 30.300 0.015 0.000 1.243 1067 R HN 0.836 nan 8.270 nan 0.000 0.455 1068 I N 3.110 123.691 120.570 0.018 0.000 2.392 1068 I HA 0.250 4.420 4.170 0.000 0.000 0.295 1068 I C 0.721 176.854 176.117 0.026 0.000 0.985 1068 I CA -0.873 60.441 61.300 0.023 0.000 1.221 1068 I CB 1.920 39.929 38.000 0.015 0.000 1.366 1068 I HN 0.735 nan 8.210 nan 0.000 0.467 1069 S N 2.731 118.453 115.700 0.036 0.000 2.576 1069 S HA 0.014 4.484 4.470 0.000 0.000 0.272 1069 S C 0.650 175.268 174.600 0.030 0.000 1.352 1069 S CA -0.454 57.769 58.200 0.037 0.000 1.021 1069 S CB 0.967 64.199 63.200 0.053 0.000 0.887 1069 S HN 0.583 nan 8.310 nan 0.000 0.542 1070 D N 1.804 122.220 120.400 0.027 0.000 2.158 1070 D HA -0.162 4.478 4.640 0.000 0.000 0.197 1070 D C 1.614 177.929 176.300 0.024 0.000 0.995 1070 D CA 1.887 55.900 54.000 0.022 0.000 0.846 1070 D CB -0.498 40.313 40.800 0.020 0.000 0.941 1070 D HN 0.867 nan 8.370 nan 0.000 0.456 1071 N N -0.528 118.192 118.700 0.033 0.000 2.461 1071 N HA 0.040 4.780 4.740 0.000 0.000 0.188 1071 N C 1.357 176.888 175.510 0.035 0.000 1.134 1071 N CA 1.062 54.134 53.050 0.036 0.000 0.878 1071 N CB 0.152 38.668 38.487 0.048 0.000 0.972 1071 N HN 0.187 nan 8.380 nan 0.000 0.456 1072 G N 0.298 109.117 108.800 0.031 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 0.965 175.876 174.900 0.018 0.000 0.977 1072 G CA 0.645 45.756 45.100 0.018 0.000 0.641 1072 G HN 0.493 nan 8.290 nan 0.000 0.533 1073 K N -0.727 119.704 120.400 0.052 0.000 2.186 1073 K HA 0.338 4.658 4.320 0.000 0.000 0.202 1073 K C 0.663 177.339 176.600 0.127 0.000 1.052 1073 K CA 1.069 57.393 56.287 0.061 0.000 0.965 1073 K CB 0.611 33.227 32.500 0.193 0.000 0.746 1073 K HN 0.302 nan 8.250 nan 0.000 0.457 1074 V N 2.455 122.453 119.914 0.140 0.000 2.540 1074 V HA 0.380 4.500 4.120 0.000 0.000 0.302 1074 V C -0.576 175.570 176.094 0.087 0.000 1.035 1074 V CA -0.761 61.631 62.300 0.153 0.000 0.873 1074 V CB 1.837 33.752 31.823 0.153 0.000 0.992 1074 V HN 0.071 nan 8.190 nan 0.000 0.428 1075 I N 5.891 126.508 120.570 0.079 0.000 2.465 1075 I HA 0.603 4.773 4.170 0.000 0.000 0.291 1075 I C -0.487 175.659 176.117 0.048 0.000 1.014 1075 I CA -0.691 60.639 61.300 0.050 0.000 1.093 1075 I CB 2.015 40.036 38.000 0.035 0.000 1.267 1075 I HN 0.598 nan 8.210 nan 0.000 0.431 1076 I N 2.779 123.370 120.570 0.036 0.000 2.693 1076 I HA 0.725 4.895 4.170 0.000 0.000 0.303 1076 I C -0.785 175.345 176.117 0.021 0.000 1.025 1076 I CA -0.757 60.561 61.300 0.029 0.000 1.086 1076 I CB 1.955 39.971 38.000 0.026 0.000 1.268 1076 I HN 0.545 nan 8.210 nan 0.000 0.440 1077 R N 5.016 125.527 120.500 0.018 0.000 2.574 1077 R HA 0.769 5.109 4.340 0.000 0.000 0.288 1077 R C -1.706 174.600 176.300 0.011 0.000 1.004 1077 R CA -0.767 55.341 56.100 0.013 0.000 0.895 1077 R CB 2.457 32.764 30.300 0.012 0.000 1.191 1077 R HN 0.582 nan 8.270 nan 0.000 0.444 1078 L N 0.802 122.030 121.223 0.009 0.000 2.401 1078 L HA 0.653 4.994 4.340 0.000 0.000 0.266 1078 L C -0.478 176.395 176.870 0.005 0.000 0.991 1078 L CA -0.613 54.231 54.840 0.007 0.000 0.818 1078 L CB 2.403 44.466 42.059 0.007 0.000 1.321 1078 L HN 0.578 nan 8.230 nan 0.000 0.413 1079 S N 0.619 116.321 115.700 0.004 0.000 2.536 1079 S HA 0.854 5.324 4.470 0.000 0.000 0.271 1079 S C -0.892 173.709 174.600 0.001 0.000 1.134 1079 S CA -0.363 57.838 58.200 0.002 0.000 0.897 1079 S CB 1.765 64.966 63.200 0.001 0.000 1.094 1079 S HN 0.806 nan 8.310 nan 0.000 0.473 1080 G N 1.884 110.685 108.800 0.001 0.000 2.495 1080 G HA2 0.684 4.645 3.960 0.000 0.000 0.318 1080 G HA3 0.684 4.645 3.960 0.000 0.000 0.318 1080 G C -0.534 174.367 174.900 0.001 0.000 1.257 1080 G CA -0.490 44.610 45.100 0.001 0.000 0.962 1080 G HN 0.978 nan 8.290 nan 0.000 0.483 1081 T N -1.742 112.812 114.554 0.000 0.000 2.906 1081 T HA 0.801 5.151 4.350 0.000 0.000 0.295 1081 T C -0.348 174.353 174.700 0.002 0.000 1.061 1081 T CA -0.709 61.391 62.100 0.000 0.000 1.000 1081 T CB 2.341 71.207 68.868 -0.003 0.000 1.103 1081 T HN 0.687 nan 8.240 nan 0.000 0.486 1082 T N 0.640 115.196 114.554 0.004 0.000 2.716 1082 T HA 0.794 5.144 4.350 0.000 0.000 0.286 1082 T C -1.497 173.208 174.700 0.008 0.000 1.052 1082 T CA -0.566 61.537 62.100 0.005 0.000 1.024 1082 T CB 1.404 70.276 68.868 0.006 0.000 1.349 1082 T HN 1.152 nan 8.240 nan 0.000 0.525 1083 N N -1.323 117.383 118.700 0.010 0.000 3.277 1083 N HA 0.278 5.018 4.740 0.000 0.000 0.278 1083 N C 0.388 175.908 175.510 0.016 0.000 1.544 1083 N CA -0.103 52.956 53.050 0.015 0.000 0.869 1083 N CB 0.394 38.892 38.487 0.019 0.000 1.584 1083 N HN 0.412 nan 8.380 nan 0.000 0.564 1084 S N -1.869 113.843 115.700 0.020 0.000 2.555 1084 S HA -0.049 4.421 4.470 0.000 0.000 0.230 1084 S C 0.618 175.228 174.600 0.016 0.000 0.978 1084 S CA 0.428 58.638 58.200 0.018 0.000 0.934 1084 S CB -0.359 62.853 63.200 0.020 0.000 0.766 1084 S HN 0.521 nan 8.310 nan 0.000 0.533 1085 Q N 0.698 120.508 119.800 0.017 0.000 2.360 1085 Q HA 0.260 4.600 4.340 0.000 0.000 0.202 1085 Q C 1.332 177.338 176.000 0.011 0.000 0.915 1085 Q CA 0.581 56.393 55.803 0.015 0.000 0.943 1085 Q CB 0.094 28.842 28.738 0.017 0.000 1.064 1085 Q HN 0.759 nan 8.270 nan 0.000 0.511 1086 G N 1.750 110.556 108.800 0.010 0.000 2.160 1086 G HA2 -0.218 3.742 3.960 0.000 0.000 0.251 1086 G HA3 -0.218 3.742 3.960 0.000 0.000 0.251 1086 G C -0.144 174.761 174.900 0.007 0.000 1.008 1086 G CA 0.101 45.206 45.100 0.008 0.000 0.724 1086 G HN 0.040 nan 8.290 nan 0.000 0.514 1087 K N 1.556 121.961 120.400 0.008 0.000 2.234 1087 K HA 0.558 4.878 4.320 0.000 0.000 0.277 1087 K C 0.666 177.269 176.600 0.004 0.000 1.038 1087 K CA 0.124 56.415 56.287 0.006 0.000 0.888 1087 K CB 1.384 33.888 32.500 0.006 0.000 1.091 1087 K HN 0.514 nan 8.250 nan 0.000 0.467 1088 T N -0.943 113.613 114.554 0.003 0.000 2.902 1088 T HA 0.768 5.118 4.350 0.000 0.000 0.283 1088 T C 0.410 175.110 174.700 0.000 0.000 1.009 1088 T CA -0.845 61.257 62.100 0.002 0.000 1.051 1088 T CB 1.826 70.695 68.868 0.002 0.000 0.999 1088 T HN 0.478 nan 8.240 nan 0.000 0.474 1089 G N 0.417 109.216 108.800 -0.001 0.000 2.619 1089 G HA2 0.683 4.643 3.960 0.000 0.000 0.296 1089 G HA3 0.683 4.643 3.960 0.000 0.000 0.296 1089 G C -1.027 173.872 174.900 -0.001 0.000 1.334 1089 G CA -0.810 44.289 45.100 -0.002 0.000 0.934 1089 G HN 1.387 nan 8.290 nan 0.000 0.476 1090 V N -2.212 117.701 119.914 -0.001 0.000 2.841 1090 V HA 0.971 5.091 4.120 0.000 0.000 0.310 1090 V C -0.103 175.991 176.094 -0.001 0.000 1.090 1090 V CA -0.907 61.392 62.300 -0.000 0.000 0.930 1090 V CB 1.097 32.920 31.823 0.001 0.000 1.014 1090 V HN 1.816 nan 8.190 nan 0.000 0.425 1091 A N 2.273 125.093 122.820 0.000 0.000 2.549 1091 A HA 1.074 5.394 4.320 0.000 0.000 0.297 1091 A C -0.512 177.074 177.584 0.003 0.000 1.061 1091 A CA -0.214 51.824 52.037 0.001 0.000 0.690 1091 A CB 1.930 20.930 19.000 -0.001 0.000 1.287 1091 A HN 2.528 nan 8.150 nan 0.000 0.402 1092 A N 0.394 123.217 122.820 0.005 0.000 2.455 1092 A HA 0.916 5.236 4.320 0.000 0.000 0.300 1092 A C -0.150 177.441 177.584 0.011 0.000 1.040 1092 A CA 0.039 52.081 52.037 0.008 0.000 0.697 1092 A CB 1.584 20.589 19.000 0.008 0.000 1.265 1092 A HN 2.269 nan 8.150 nan 0.000 0.407 1093 G N -0.703 108.106 108.800 0.015 0.000 2.642 1093 G HA2 0.721 4.681 3.960 0.000 0.000 0.293 1093 G HA3 0.721 4.681 3.960 0.000 0.000 0.293 1093 G C -1.671 173.245 174.900 0.028 0.000 1.341 1093 G CA -0.532 44.580 45.100 0.021 0.000 0.916 1093 G HN 1.736 nan 8.290 nan 0.000 0.474 1094 V N -0.205 119.731 119.914 0.037 0.000 2.808 1094 V HA 0.924 5.044 4.120 0.000 0.000 0.308 1094 V C -0.017 176.121 176.094 0.073 0.000 1.099 1094 V CA 0.272 62.602 62.300 0.050 0.000 0.920 1094 V CB 1.864 33.713 31.823 0.044 0.000 1.014 1094 V HN 1.422 nan 8.190 nan 0.000 0.425 1095 G N 4.000 112.857 108.800 0.094 0.000 2.563 1095 G HA2 0.638 4.599 3.960 0.000 0.000 0.302 1095 G HA3 0.638 4.599 3.960 0.000 0.000 0.302 1095 G C -2.307 172.719 174.900 0.210 0.000 1.301 1095 G CA -0.666 44.514 45.100 0.133 0.000 0.965 1095 G HN 1.002 nan 8.290 nan 0.000 0.480 1096 Y N 1.074 121.443 120.300 0.115 0.000 2.361 1096 Y HA 0.580 5.130 4.550 0.000 0.000 0.337 1096 Y C -0.172 175.889 175.900 0.269 0.000 0.965 1096 Y CA -0.960 57.232 58.100 0.154 0.000 1.091 1096 Y CB 1.816 40.352 38.460 0.126 0.000 1.182 1096 Y HN 0.700 nan 8.280 nan 0.000 0.450 1097 Q N 5.566 125.170 119.800 -0.326 0.000 2.345 1097 Q HA 0.700 5.040 4.340 0.000 0.000 0.268 1097 Q C -1.503 174.275 176.000 -0.370 0.000 1.054 1097 Q CA -0.777 54.861 55.803 -0.276 0.000 0.835 1097 Q CB 2.637 31.258 28.738 -0.195 0.000 1.339 1097 Q HN 0.797 nan 8.270 nan 0.000 0.447 1098 W N 0.000 121.051 121.300 -0.414 0.000 2.388 1098 W HA 0.000 4.660 4.660 0.000 0.000 0.303 1098 W CA 0.000 57.172 57.345 -0.288 0.000 1.226 1098 W CB 0.000 29.315 29.460 -0.242 0.000 1.126 1098 W HN 0.000 nan 8.180 nan 0.000 0.535