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_F 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 1.141 121.056 119.914 0.001 0.000 2.591 999 V HA 0.007 4.127 4.120 0.000 0.000 0.249 999 V C 2.901 178.995 176.094 0.001 0.000 1.053 999 V CA 2.240 64.540 62.300 0.001 0.000 1.068 999 V CB -0.452 31.371 31.823 0.001 0.000 0.689 999 V HN 0.710 nan 8.190 nan 0.000 0.462 1000 A N 0.413 123.234 122.820 0.001 0.000 1.969 1000 A HA -0.158 4.162 4.320 0.000 0.000 0.218 1000 A C 2.404 179.988 177.584 0.001 0.000 1.169 1000 A CA 2.276 54.313 52.037 0.001 0.000 0.635 1000 A CB -0.540 18.460 19.000 0.001 0.000 0.810 1000 A HN 0.518 nan 8.150 nan 0.000 0.445 1001 K N -1.566 118.835 120.400 0.001 0.000 1.973 1001 K HA 0.283 4.603 4.320 0.000 0.000 0.210 1001 K C 2.531 179.132 176.600 0.001 0.000 1.045 1001 K CA 2.038 58.325 56.287 0.001 0.000 0.937 1001 K CB -1.806 30.695 32.500 0.001 0.000 0.721 1001 K HN 1.881 nan 8.250 nan 0.000 0.438 1002 G N -1.007 107.793 108.800 0.001 0.000 2.675 1002 G HA2 -0.368 3.592 3.960 0.000 0.000 0.312 1002 G HA3 -0.368 3.592 3.960 0.000 0.000 0.312 1002 G C 1.478 176.379 174.900 0.001 0.000 1.186 1002 G CA 1.800 46.901 45.100 0.001 0.000 0.965 1002 G HN 0.978 nan 8.290 nan 0.000 0.548 1003 V N 1.382 121.296 119.914 0.001 0.000 2.719 1003 V HA -0.018 4.102 4.120 0.000 0.000 0.252 1003 V C 3.024 179.119 176.094 0.001 0.000 1.065 1003 V CA 2.852 65.153 62.300 0.001 0.000 1.086 1003 V CB -0.454 31.370 31.823 0.001 0.000 0.700 1003 V HN 0.748 nan 8.190 nan 0.000 0.467 1004 T N 0.677 115.232 114.554 0.001 0.000 2.812 1004 T HA -0.136 4.214 4.350 0.000 0.000 0.264 1004 T C 2.089 176.790 174.700 0.001 0.000 1.042 1004 T CA 1.733 63.833 62.100 0.001 0.000 1.140 1004 T CB -0.647 68.222 68.868 0.001 0.000 0.870 1004 T HN 0.736 nan 8.240 nan 0.000 0.445 1005 N N 0.996 119.697 118.700 0.001 0.000 2.331 1005 N HA 0.064 4.804 4.740 0.000 0.000 0.180 1005 N C 1.860 177.371 175.510 0.001 0.000 1.019 1005 N CA 0.999 54.049 53.050 0.001 0.000 0.881 1005 N CB -0.590 37.898 38.487 0.001 0.000 0.972 1005 N HN 0.293 nan 8.380 nan 0.000 0.435 1006 L N -0.201 121.022 121.223 0.001 0.000 2.109 1006 L HA 0.282 4.622 4.340 0.000 0.000 0.207 1006 L C 2.728 179.598 176.870 0.001 0.000 1.086 1006 L CA 1.853 56.694 54.840 0.001 0.000 0.760 1006 L CB -0.485 41.575 42.059 0.001 0.000 0.910 1006 L HN 0.397 nan 8.230 nan 0.000 0.437 1007 A N -0.646 122.174 122.820 0.001 0.000 1.929 1007 A HA 0.064 4.384 4.320 0.000 0.000 0.216 1007 A C 2.312 179.897 177.584 0.001 0.000 1.176 1007 A CA 1.082 53.120 52.037 0.001 0.000 0.628 1007 A CB -1.458 17.543 19.000 0.001 0.000 0.816 1007 A HN 0.484 nan 8.150 nan 0.000 0.444 1008 G N -0.623 108.178 108.800 0.001 0.000 2.476 1008 G HA2 -0.334 3.626 3.960 0.000 0.000 0.218 1008 G HA3 -0.334 3.626 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 1.173 46.273 45.100 0.001 0.000 0.768 1008 G HN 0.595 nan 8.290 nan 0.000 0.560 1009 Q N -0.299 119.502 119.800 0.002 0.000 2.124 1009 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 1009 Q C 2.748 178.750 176.000 0.002 0.000 0.977 1009 Q CA 1.467 57.271 55.803 0.002 0.000 0.850 1009 Q CB -0.106 28.633 28.738 0.002 0.000 0.901 1009 Q HN 0.376 nan 8.270 nan 0.000 0.429 1010 V N 1.447 121.362 119.914 0.002 0.000 2.427 1010 V HA -0.216 3.904 4.120 0.000 0.000 0.248 1010 V C 1.879 177.974 176.094 0.002 0.000 1.051 1010 V CA 1.639 63.940 62.300 0.002 0.000 1.048 1010 V CB -0.559 31.265 31.823 0.002 0.000 0.666 1010 V HN 0.398 nan 8.190 nan 0.000 0.456 1011 N N 0.879 119.580 118.700 0.002 0.000 2.188 1011 N HA -0.115 4.625 4.740 0.000 0.000 0.184 1011 N C 1.638 177.150 175.510 0.002 0.000 1.018 1011 N CA 1.312 54.363 53.050 0.002 0.000 0.858 1011 N CB -0.477 38.011 38.487 0.001 0.000 0.989 1011 N HN 0.474 nan 8.380 nan 0.000 0.426 1012 N N 0.669 119.370 118.700 0.002 0.000 2.244 1012 N HA -0.074 4.666 4.740 0.000 0.000 0.183 1012 N C 1.560 177.072 175.510 0.003 0.000 1.016 1012 N CA 0.269 53.321 53.050 0.002 0.000 0.866 1012 N CB -0.300 38.188 38.487 0.002 0.000 0.980 1012 N HN 0.133 nan 8.380 nan 0.000 0.430 1013 L N 1.187 122.412 121.223 0.003 0.000 2.156 1013 L HA 0.012 4.352 4.340 0.000 0.000 0.208 1013 L C 1.858 178.730 176.870 0.004 0.000 1.095 1013 L CA 1.516 56.358 54.840 0.003 0.000 0.770 1013 L CB -0.446 41.614 42.059 0.003 0.000 0.914 1013 L HN 0.039 nan 8.230 nan 0.000 0.439 1014 E N -0.148 120.054 120.200 0.003 0.000 2.058 1014 E HA -0.186 4.164 4.350 0.000 0.000 0.194 1014 E C 2.051 178.653 176.600 0.003 0.000 0.997 1014 E CA 1.437 57.838 56.400 0.003 0.000 0.801 1014 E CB -0.692 29.009 29.700 0.002 0.000 0.746 1014 E HN 0.586 nan 8.360 nan 0.000 0.450 1015 G N 1.003 109.805 108.800 0.003 0.000 2.422 1015 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 1015 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 1015 G C 1.616 176.518 174.900 0.005 0.000 1.140 1015 G CA 0.749 45.851 45.100 0.004 0.000 0.775 1015 G HN 0.207 nan 8.290 nan 0.000 0.545 1016 K N 0.163 120.566 120.400 0.005 0.000 2.103 1016 K HA 0.028 4.348 4.320 0.000 0.000 0.204 1016 K C 2.512 179.116 176.600 0.007 0.000 1.052 1016 K CA 0.762 57.052 56.287 0.006 0.000 0.945 1016 K CB -0.120 32.383 32.500 0.005 0.000 0.722 1016 K HN 0.175 nan 8.250 nan 0.000 0.443 1017 V N 2.089 122.007 119.914 0.006 0.000 2.343 1017 V HA -0.254 3.866 4.120 0.000 0.000 0.247 1017 V C 1.820 177.919 176.094 0.009 0.000 1.051 1017 V CA 1.911 64.215 62.300 0.008 0.000 1.036 1017 V CB -0.662 31.165 31.823 0.007 0.000 0.654 1017 V HN 0.387 nan 8.190 nan 0.000 0.451 1018 N N 0.083 118.787 118.700 0.007 0.000 2.120 1018 N HA -0.178 4.562 4.740 0.000 0.000 0.188 1018 N C 1.802 177.318 175.510 0.010 0.000 1.024 1018 N CA 1.447 54.502 53.050 0.008 0.000 0.852 1018 N CB -0.318 38.172 38.487 0.005 0.000 1.003 1018 N HN 0.496 nan 8.380 nan 0.000 0.424 1019 K N 0.507 120.913 120.400 0.010 0.000 2.025 1019 K HA -0.035 4.285 4.320 0.000 0.000 0.207 1019 K C 1.726 178.334 176.600 0.014 0.000 1.049 1019 K CA 0.839 57.133 56.287 0.011 0.000 0.933 1019 K CB -0.111 32.394 32.500 0.009 0.000 0.714 1019 K HN -0.093 nan 8.250 nan 0.000 0.438 1020 V N 0.952 120.874 119.914 0.013 0.000 2.324 1020 V HA -0.243 3.877 4.120 0.000 0.000 0.250 1020 V C 2.380 178.487 176.094 0.022 0.000 1.060 1020 V CA 2.224 64.533 62.300 0.015 0.000 1.042 1020 V CB -0.984 30.847 31.823 0.013 0.000 0.650 1020 V HN 0.648 nan 8.190 nan 0.000 0.450 1021 G N -0.488 108.326 108.800 0.022 0.000 2.446 1021 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 1021 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 1021 G C 1.654 176.577 174.900 0.039 0.000 1.168 1021 G CA 0.954 46.072 45.100 0.030 0.000 0.771 1021 G HN 0.478 nan 8.290 nan 0.000 0.551 1022 K N -0.125 120.293 120.400 0.030 0.000 2.032 1022 K HA -0.062 4.258 4.320 0.000 0.000 0.209 1022 K C 2.752 179.376 176.600 0.040 0.000 1.048 1022 K CA 0.946 57.252 56.287 0.033 0.000 0.927 1022 K CB -0.108 32.405 32.500 0.021 0.000 0.712 1022 K HN 0.034 nan 8.250 nan 0.000 0.441 1023 R N 0.408 120.926 120.500 0.031 0.000 2.115 1023 R HA -0.036 4.304 4.340 0.000 0.000 0.230 1023 R C 2.223 178.542 176.300 0.033 0.000 1.111 1023 R CA 1.291 57.407 56.100 0.027 0.000 0.976 1023 R CB -0.838 29.473 30.300 0.019 0.000 0.870 1023 R HN 0.240 nan 8.270 nan 0.000 0.445 1024 A N 1.701 124.545 122.820 0.039 0.000 1.877 1024 A HA -0.167 4.153 4.320 0.000 0.000 0.216 1024 A C 1.699 179.326 177.584 0.072 0.000 1.186 1024 A CA 1.723 53.787 52.037 0.044 0.000 0.620 1024 A CB -0.391 18.638 19.000 0.048 0.000 0.822 1024 A HN 0.154 nan 8.150 nan 0.000 0.443 1025 D N 0.178 120.654 120.400 0.126 0.000 2.123 1025 D HA -0.098 4.542 4.640 0.000 0.000 0.196 1025 D C 2.203 178.609 176.300 0.177 0.000 0.992 1025 D CA 1.622 55.771 54.000 0.247 0.000 0.833 1025 D CB -0.449 40.470 40.800 0.198 0.000 0.954 1025 D HN 0.435 nan 8.370 nan 0.000 0.455 1026 A N 0.763 123.639 122.820 0.094 0.000 1.898 1026 A HA 0.007 4.327 4.320 0.000 0.000 0.216 1026 A C 2.398 179.998 177.584 0.028 0.000 1.181 1026 A CA 2.014 54.087 52.037 0.060 0.000 0.620 1026 A CB -1.052 17.972 19.000 0.041 0.000 0.819 1026 A HN 0.299 nan 8.150 nan 0.000 0.442 1027 G N -0.937 107.870 108.800 0.011 0.000 2.446 1027 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 1027 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 1027 G C 1.585 176.453 174.900 -0.053 0.000 1.168 1027 G CA 1.695 46.786 45.100 -0.015 0.000 0.771 1027 G HN 0.419 nan 8.290 nan 0.000 0.551 1028 T N 1.638 116.133 114.554 -0.098 0.000 2.720 1028 T HA -0.017 4.333 4.350 0.000 0.000 0.268 1028 T C 2.819 177.404 174.700 -0.192 0.000 1.037 1028 T CA 1.613 63.569 62.100 -0.240 0.000 1.144 1028 T CB -0.418 68.120 68.868 -0.551 0.000 0.864 1028 T HN 0.392 nan 8.240 nan 0.000 0.444 1029 A N 1.256 124.036 122.820 -0.066 0.000 1.883 1029 A HA -0.136 4.184 4.320 0.000 0.000 0.217 1029 A C 2.634 180.213 177.584 -0.009 0.000 1.186 1029 A CA 2.139 54.184 52.037 0.014 0.000 0.624 1029 A CB -1.040 18.010 19.000 0.084 0.000 0.822 1029 A HN 0.436 nan 8.150 nan 0.000 0.444 1030 S N -0.417 115.275 115.700 -0.013 0.000 2.359 1030 S HA -0.114 4.356 4.470 0.000 0.000 0.224 1030 S C 2.306 176.891 174.600 -0.024 0.000 1.035 1030 S CA 1.443 59.635 58.200 -0.013 0.000 1.018 1030 S CB -0.488 62.706 63.200 -0.010 0.000 0.876 1030 S HN 0.827 nan 8.310 nan 0.000 0.448 1031 A N 1.084 123.877 122.820 -0.044 0.000 1.930 1031 A HA 0.055 4.375 4.320 0.000 0.000 0.217 1031 A C 2.104 179.658 177.584 -0.049 0.000 1.175 1031 A CA 0.974 52.982 52.037 -0.049 0.000 0.627 1031 A CB -0.659 18.302 19.000 -0.066 0.000 0.815 1031 A HN 0.454 nan 8.150 nan 0.000 0.443 1032 L N -0.724 120.461 121.223 -0.063 0.000 2.042 1032 L HA -0.240 4.100 4.340 0.000 0.000 0.210 1032 L C 3.113 179.973 176.870 -0.016 0.000 1.076 1032 L CA 1.162 55.977 54.840 -0.043 0.000 0.749 1032 L CB -0.587 41.447 42.059 -0.041 0.000 0.893 1032 L HN 0.459 nan 8.230 nan 0.000 0.432 1033 A N -0.030 122.784 122.820 -0.009 0.000 1.877 1033 A HA -0.163 4.157 4.320 0.000 0.000 0.216 1033 A C 2.515 180.096 177.584 -0.004 0.000 1.186 1033 A CA 1.759 53.795 52.037 -0.001 0.000 0.620 1033 A CB -0.709 18.293 19.000 0.003 0.000 0.822 1033 A HN 0.405 nan 8.150 nan 0.000 0.443 1034 A N 0.245 123.059 122.820 -0.009 0.000 1.930 1034 A HA -0.060 4.260 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 2.164 54.197 52.037 -0.008 0.000 0.627 1034 A CB -0.959 18.035 19.000 -0.010 0.000 0.815 1034 A HN 1.057 nan 8.150 nan 0.000 0.443 1035 S N -1.014 114.678 115.700 -0.012 0.000 2.419 1035 S HA -0.165 4.305 4.470 0.000 0.000 0.233 1035 S C 1.525 176.121 174.600 -0.007 0.000 1.016 1035 S CA 1.410 59.604 58.200 -0.011 0.000 0.974 1035 S CB -0.249 62.941 63.200 -0.017 0.000 0.786 1035 S HN 0.504 nan 8.310 nan 0.000 0.492 1036 Q N 0.602 120.400 119.800 -0.004 0.000 2.319 1036 Q HA 0.411 4.751 4.340 0.000 0.000 0.202 1036 Q C -0.043 175.957 176.000 -0.001 0.000 0.896 1036 Q CA -0.048 55.754 55.803 -0.001 0.000 0.942 1036 Q CB -0.127 28.611 28.738 0.001 0.000 1.083 1036 Q HN 0.590 nan 8.270 nan 0.000 0.510 1037 L N 3.161 124.383 121.223 -0.001 0.000 2.477 1037 L HA 0.099 4.440 4.340 0.000 0.000 0.272 1037 L C -1.893 174.977 176.870 -0.000 0.000 1.157 1037 L CA -1.311 53.529 54.840 -0.000 0.000 0.889 1037 L CB -0.125 41.934 42.059 0.000 0.000 1.158 1037 L HN -0.117 nan 8.230 nan 0.000 0.473 1038 P HA 0.060 nan 4.420 nan 0.000 0.272 1038 P C -1.020 176.280 177.300 -0.000 0.000 1.230 1038 P CA -0.387 62.712 63.100 -0.001 0.000 0.788 1038 P CB 0.544 32.243 31.700 -0.001 0.000 0.949 1039 Q N 1.219 121.018 119.800 -0.001 0.000 2.309 1039 Q HA 0.594 4.934 4.340 0.000 0.000 0.264 1039 Q C -0.736 175.263 176.000 -0.000 0.000 1.008 1039 Q CA -1.029 54.774 55.803 0.000 0.000 0.853 1039 Q CB 1.563 30.301 28.738 -0.000 0.000 1.314 1039 Q HN 0.555 nan 8.270 nan 0.000 0.448 1040 A N 1.703 124.524 122.820 0.002 0.000 2.555 1040 A HA 0.118 4.438 4.320 0.000 0.000 0.233 1040 A C 0.780 178.363 177.584 -0.001 0.000 1.060 1040 A CA 0.862 52.900 52.037 0.001 0.000 0.759 1040 A CB 0.076 19.078 19.000 0.004 0.000 0.995 1040 A HN 0.922 nan 8.150 nan 0.000 0.506 1041 T N -1.263 113.289 114.554 -0.003 0.000 2.975 1041 T HA 0.413 4.763 4.350 0.000 0.000 0.261 1041 T C 0.319 175.015 174.700 -0.007 0.000 0.984 1041 T CA 0.022 62.118 62.100 -0.007 0.000 0.911 1041 T CB -0.182 68.681 68.868 -0.009 0.000 1.127 1041 T HN 0.492 nan 8.240 nan 0.000 0.514 1042 M N 2.118 121.716 119.600 -0.003 0.000 2.364 1042 M HA 0.511 4.991 4.480 0.000 0.000 0.334 1042 M C -2.881 173.420 176.300 0.002 0.000 1.107 1042 M CA -2.372 52.926 55.300 -0.002 0.000 0.988 1042 M CB 1.898 34.497 32.600 -0.001 0.000 1.673 1042 M HN -0.225 nan 8.290 nan 0.000 0.441 1043 P HA 0.064 nan 4.420 nan 0.000 0.265 1043 P C 0.802 178.107 177.300 0.009 0.000 1.193 1043 P CA 0.978 64.083 63.100 0.007 0.000 0.765 1043 P CB 0.494 32.198 31.700 0.007 0.000 0.823 1044 G N 1.593 110.400 108.800 0.012 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 0.068 174.974 174.900 0.010 0.000 0.975 1044 G CA -0.006 45.101 45.100 0.012 0.000 0.642 1044 G HN 0.542 nan 8.290 nan 0.000 0.536 1045 K N 0.558 120.963 120.400 0.008 0.000 2.123 1045 K HA 0.630 4.950 4.320 0.000 0.000 0.259 1045 K C -0.271 176.334 176.600 0.008 0.000 0.960 1045 K CA -0.414 55.877 56.287 0.007 0.000 0.872 1045 K CB 1.654 34.157 32.500 0.004 0.000 1.079 1045 K HN 0.122 nan 8.250 nan 0.000 0.440 1046 S N 1.820 117.524 115.700 0.007 0.000 2.593 1046 S HA 0.511 4.981 4.470 0.000 0.000 0.297 1046 S C -0.594 174.009 174.600 0.005 0.000 1.112 1046 S CA -0.764 57.440 58.200 0.007 0.000 1.043 1046 S CB 1.172 64.376 63.200 0.007 0.000 1.054 1046 S HN 0.565 nan 8.310 nan 0.000 0.516 1047 M N 3.138 122.741 119.600 0.005 0.000 2.464 1047 M HA 0.633 5.113 4.480 0.000 0.000 0.308 1047 M C -1.509 174.794 176.300 0.004 0.000 1.127 1047 M CA -0.832 54.471 55.300 0.004 0.000 0.913 1047 M CB 1.474 34.076 32.600 0.003 0.000 1.689 1047 M HN 0.529 nan 8.290 nan 0.000 0.445 1048 V N 1.686 121.602 119.914 0.003 0.000 2.513 1048 V HA 1.061 5.181 4.120 0.000 0.000 0.299 1048 V C -0.726 175.370 176.094 0.003 0.000 1.035 1048 V CA -0.410 61.892 62.300 0.003 0.000 0.889 1048 V CB 0.901 32.726 31.823 0.003 0.000 0.988 1048 V HN 1.006 nan 8.190 nan 0.000 0.440 1049 A N 4.650 127.472 122.820 0.003 0.000 2.515 1049 A HA 0.966 5.286 4.320 0.000 0.000 0.296 1049 A C -1.124 176.462 177.584 0.003 0.000 1.094 1049 A CA -0.749 51.289 52.037 0.002 0.000 0.718 1049 A CB 1.911 20.913 19.000 0.002 0.000 1.307 1049 A HN 1.456 nan 8.150 nan 0.000 0.408 1050 I N -0.046 120.526 120.570 0.003 0.000 2.802 1050 I HA 0.772 4.942 4.170 0.000 0.000 0.298 1050 I C -0.542 175.577 176.117 0.004 0.000 1.176 1050 I CA -0.484 60.818 61.300 0.003 0.000 1.025 1050 I CB 2.080 40.082 38.000 0.004 0.000 1.243 1050 I HN 1.084 nan 8.210 nan 0.000 0.424 1051 A N 4.230 127.052 122.820 0.004 0.000 2.549 1051 A HA 0.901 5.222 4.320 0.000 0.000 0.297 1051 A C -0.968 176.621 177.584 0.007 0.000 1.061 1051 A CA -0.267 51.773 52.037 0.005 0.000 0.690 1051 A CB 1.670 20.672 19.000 0.004 0.000 1.287 1051 A HN 0.892 nan 8.150 nan 0.000 0.402 1052 G N -0.052 108.754 108.800 0.009 0.000 2.533 1052 G HA2 0.776 4.736 3.960 0.000 0.000 0.304 1052 G HA3 0.776 4.736 3.960 0.000 0.000 0.304 1052 G C -0.450 174.460 174.900 0.018 0.000 1.263 1052 G CA 0.103 45.210 45.100 0.013 0.000 0.964 1052 G HN 1.870 nan 8.290 nan 0.000 0.479 1053 S N -1.312 114.403 115.700 0.025 0.000 2.638 1053 S HA 0.829 5.299 4.470 0.000 0.000 0.274 1053 S C -1.008 173.622 174.600 0.051 0.000 1.157 1053 S CA -0.635 57.587 58.200 0.037 0.000 0.826 1053 S CB 1.908 65.130 63.200 0.037 0.000 1.139 1053 S HN 1.365 nan 8.310 nan 0.000 0.474 1054 S N 0.535 116.278 115.700 0.073 0.000 2.677 1054 S HA 0.652 5.122 4.470 0.000 0.000 0.283 1054 S C -2.194 172.495 174.600 0.148 0.000 1.159 1054 S CA -0.476 57.772 58.200 0.080 0.000 1.001 1054 S CB 0.979 64.204 63.200 0.043 0.000 1.032 1054 S HN 0.920 nan 8.310 nan 0.000 0.487 1055 Y N 4.344 124.645 120.300 0.001 0.000 2.315 1055 Y HA 0.358 4.908 4.550 0.000 0.000 0.324 1055 Y C -0.122 175.779 175.900 0.001 0.000 1.062 1055 Y CA -0.357 57.743 58.100 0.001 0.000 1.159 1055 Y CB 1.045 39.505 38.460 0.001 0.000 1.145 1055 Y HN 0.767 nan 8.280 nan 0.000 0.442 1056 Q N 4.307 123.845 119.800 -0.436 0.000 2.453 1056 Q HA -0.225 4.115 4.340 0.000 0.000 0.294 1056 Q C 1.057 176.980 176.000 -0.127 0.000 1.295 1056 Q CA 1.602 57.196 55.803 -0.347 0.000 0.853 1056 Q CB -1.659 26.785 28.738 -0.491 0.000 1.193 1056 Q HN 1.536 nan 8.270 nan 0.000 0.461 1057 G N -1.234 107.522 108.800 -0.074 0.000 2.176 1057 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 1057 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 1057 G C 0.009 174.910 174.900 0.002 0.000 0.979 1057 G CA 0.513 45.595 45.100 -0.029 0.000 0.641 1057 G HN 0.297 nan 8.290 nan 0.000 0.530 1058 Q N 0.315 120.131 119.800 0.027 0.000 2.306 1058 Q HA 0.566 4.906 4.340 0.000 0.000 0.265 1058 Q C -0.468 175.569 176.000 0.063 0.000 1.022 1058 Q CA -0.717 55.117 55.803 0.052 0.000 0.853 1058 Q CB 1.527 30.311 28.738 0.078 0.000 1.327 1058 Q HN 0.316 nan 8.270 nan 0.000 0.449 1059 N N -0.066 118.661 118.700 0.046 0.000 2.417 1059 N HA 0.662 5.402 4.740 0.000 0.000 0.300 1059 N C -0.421 175.112 175.510 0.039 0.000 1.102 1059 N CA -0.339 52.737 53.050 0.042 0.000 0.886 1059 N CB 1.845 40.349 38.487 0.028 0.000 1.203 1059 N HN 0.669 nan 8.380 nan 0.000 0.496 1060 G N -0.163 108.659 108.800 0.035 0.000 2.453 1060 G HA2 0.673 4.633 3.960 0.000 0.000 0.323 1060 G HA3 0.673 4.633 3.960 0.000 0.000 0.323 1060 G C -1.448 173.462 174.900 0.016 0.000 1.198 1060 G CA -0.248 44.866 45.100 0.023 0.000 0.959 1060 G HN 0.398 nan 8.290 nan 0.000 0.482 1061 L N 0.792 122.021 121.223 0.011 0.000 2.464 1061 L HA 0.854 5.194 4.340 0.000 0.000 0.266 1061 L C -0.397 176.476 176.870 0.005 0.000 0.965 1061 L CA -0.551 54.294 54.840 0.008 0.000 0.833 1061 L CB 1.930 43.994 42.059 0.008 0.000 1.296 1061 L HN 0.939 nan 8.230 nan 0.000 0.405 1062 A N 5.452 128.275 122.820 0.004 0.000 2.414 1062 A HA 0.924 5.244 4.320 0.000 0.000 0.306 1062 A C -1.286 176.300 177.584 0.003 0.000 1.054 1062 A CA -0.521 51.517 52.037 0.002 0.000 0.724 1062 A CB 1.262 20.262 19.000 0.000 0.000 1.267 1062 A HN 0.653 nan 8.150 nan 0.000 0.418 1063 I N 0.491 121.063 120.570 0.002 0.000 2.689 1063 I HA 0.826 4.996 4.170 0.000 0.000 0.299 1063 I C 0.343 176.461 176.117 0.003 0.000 1.059 1063 I CA -0.908 60.393 61.300 0.003 0.000 1.055 1063 I CB 2.542 40.544 38.000 0.003 0.000 1.243 1063 I HN 0.759 nan 8.210 nan 0.000 0.425 1064 G N 3.151 111.953 108.800 0.003 0.000 2.706 1064 G HA2 0.683 4.643 3.960 0.000 0.000 0.297 1064 G HA3 0.683 4.643 3.960 0.000 0.000 0.297 1064 G C -1.265 173.637 174.900 0.004 0.000 1.403 1064 G CA -0.696 44.406 45.100 0.003 0.000 0.954 1064 G HN 0.671 nan 8.290 nan 0.000 0.500 1065 V N -0.917 119.000 119.914 0.005 0.000 2.864 1065 V HA 0.980 5.100 4.120 0.000 0.000 0.314 1065 V C -0.042 176.056 176.094 0.007 0.000 1.073 1065 V CA -0.591 61.712 62.300 0.006 0.000 0.956 1065 V CB 1.334 33.160 31.823 0.006 0.000 1.023 1065 V HN 1.493 nan 8.190 nan 0.000 0.435 1066 S N 2.434 118.139 115.700 0.008 0.000 2.607 1066 S HA 0.906 5.376 4.470 0.000 0.000 0.273 1066 S C -0.862 173.744 174.600 0.011 0.000 1.148 1066 S CA -0.984 57.222 58.200 0.010 0.000 0.833 1066 S CB 2.504 65.709 63.200 0.009 0.000 1.130 1066 S HN 1.279 nan 8.310 nan 0.000 0.470 1067 R N 0.506 121.014 120.500 0.014 0.000 2.594 1067 R HA 0.543 4.883 4.340 0.000 0.000 0.265 1067 R C -1.882 174.429 176.300 0.019 0.000 1.070 1067 R CA -0.652 55.457 56.100 0.015 0.000 0.909 1067 R CB 1.165 31.474 30.300 0.015 0.000 1.243 1067 R HN 0.837 nan 8.270 nan 0.000 0.455 1068 I N 3.209 123.790 120.570 0.018 0.000 2.392 1068 I HA 0.252 4.422 4.170 0.000 0.000 0.295 1068 I C 0.740 176.873 176.117 0.026 0.000 0.985 1068 I CA -0.877 60.437 61.300 0.023 0.000 1.221 1068 I CB 1.907 39.916 38.000 0.015 0.000 1.366 1068 I HN 0.741 nan 8.210 nan 0.000 0.467 1069 S N 2.789 118.510 115.700 0.036 0.000 2.569 1069 S HA 0.001 4.471 4.470 0.000 0.000 0.274 1069 S C 0.656 175.274 174.600 0.030 0.000 1.353 1069 S CA -0.418 57.804 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 1.739 122.155 120.400 0.027 0.000 2.158 1070 D HA -0.151 4.489 4.640 0.000 0.000 0.197 1070 D C 1.606 177.920 176.300 0.024 0.000 0.995 1070 D CA 1.816 55.829 54.000 0.022 0.000 0.846 1070 D CB -0.484 40.327 40.800 0.019 0.000 0.941 1070 D HN 0.864 nan 8.370 nan 0.000 0.456 1071 N N -0.508 118.212 118.700 0.033 0.000 2.398 1071 N HA 0.040 4.780 4.740 0.000 0.000 0.188 1071 N C 1.366 176.897 175.510 0.035 0.000 1.122 1071 N CA 1.033 54.105 53.050 0.036 0.000 0.866 1071 N CB 0.116 38.632 38.487 0.048 0.000 0.970 1071 N HN 0.172 nan 8.380 nan 0.000 0.462 1072 G N 0.357 109.175 108.800 0.031 0.000 2.184 1072 G HA2 -0.376 3.584 3.960 0.000 0.000 0.264 1072 G HA3 -0.376 3.584 3.960 0.000 0.000 0.264 1072 G C 0.959 175.870 174.900 0.018 0.000 0.975 1072 G CA 0.686 45.797 45.100 0.018 0.000 0.642 1072 G HN 0.499 nan 8.290 nan 0.000 0.536 1073 K N -0.752 119.679 120.400 0.052 0.000 2.243 1073 K HA 0.333 4.653 4.320 0.000 0.000 0.201 1073 K C 0.663 177.339 176.600 0.127 0.000 1.051 1073 K CA 1.051 57.374 56.287 0.061 0.000 0.970 1073 K CB 0.624 33.239 32.500 0.193 0.000 0.755 1073 K HN 0.307 nan 8.250 nan 0.000 0.465 1074 V N 2.435 122.431 119.914 0.138 0.000 2.540 1074 V HA 0.378 4.498 4.120 0.000 0.000 0.302 1074 V C -0.585 175.560 176.094 0.085 0.000 1.035 1074 V CA -0.766 61.624 62.300 0.150 0.000 0.873 1074 V CB 1.864 33.779 31.823 0.154 0.000 0.992 1074 V HN 0.069 nan 8.190 nan 0.000 0.428 1075 I N 5.910 126.527 120.570 0.078 0.000 2.465 1075 I HA 0.585 4.755 4.170 0.000 0.000 0.291 1075 I C -0.428 175.718 176.117 0.048 0.000 1.014 1075 I CA -0.653 60.677 61.300 0.050 0.000 1.093 1075 I CB 1.949 39.969 38.000 0.034 0.000 1.267 1075 I HN 0.599 nan 8.210 nan 0.000 0.431 1076 I N 2.996 123.587 120.570 0.036 0.000 2.562 1076 I HA 0.710 4.880 4.170 0.000 0.000 0.301 1076 I C -0.697 175.433 176.117 0.021 0.000 1.003 1076 I CA -0.721 60.596 61.300 0.029 0.000 1.127 1076 I CB 1.790 39.805 38.000 0.025 0.000 1.304 1076 I HN 0.545 nan 8.210 nan 0.000 0.446 1077 R N 5.147 125.659 120.500 0.018 0.000 2.574 1077 R HA 0.775 5.115 4.340 0.000 0.000 0.288 1077 R C -1.669 174.638 176.300 0.011 0.000 1.004 1077 R CA -0.785 55.322 56.100 0.013 0.000 0.895 1077 R CB 2.468 32.776 30.300 0.012 0.000 1.191 1077 R HN 0.589 nan 8.270 nan 0.000 0.444 1078 L N 0.748 121.976 121.223 0.009 0.000 2.401 1078 L HA 0.641 4.981 4.340 0.000 0.000 0.266 1078 L C -0.503 176.370 176.870 0.005 0.000 0.991 1078 L CA -0.602 54.242 54.840 0.007 0.000 0.818 1078 L CB 2.411 44.475 42.059 0.007 0.000 1.321 1078 L HN 0.573 nan 8.230 nan 0.000 0.413 1079 S N 0.549 116.251 115.700 0.004 0.000 2.533 1079 S HA 0.846 5.316 4.470 0.000 0.000 0.271 1079 S C -0.895 173.706 174.600 0.001 0.000 1.143 1079 S CA -0.350 57.852 58.200 0.002 0.000 0.891 1079 S CB 1.735 64.936 63.200 0.001 0.000 1.105 1079 S HN 0.813 nan 8.310 nan 0.000 0.468 1080 G N 1.786 110.587 108.800 0.002 0.000 2.452 1080 G HA2 0.703 4.663 3.960 0.000 0.000 0.324 1080 G HA3 0.703 4.663 3.960 0.000 0.000 0.324 1080 G C -0.534 174.367 174.900 0.001 0.000 1.214 1080 G CA -0.483 44.618 45.100 0.001 0.000 0.947 1080 G HN 0.998 nan 8.290 nan 0.000 0.478 1081 T N -1.903 112.652 114.554 0.000 0.000 2.906 1081 T HA 0.787 5.137 4.350 0.000 0.000 0.295 1081 T C -0.371 174.330 174.700 0.002 0.000 1.061 1081 T CA -0.685 61.415 62.100 0.000 0.000 1.000 1081 T CB 2.300 71.167 68.868 -0.002 0.000 1.103 1081 T HN 0.685 nan 8.240 nan 0.000 0.486 1082 T N 0.695 115.251 114.554 0.004 0.000 2.693 1082 T HA 0.807 5.157 4.350 0.000 0.000 0.278 1082 T C -1.462 173.243 174.700 0.008 0.000 0.994 1082 T CA -0.552 61.551 62.100 0.005 0.000 1.033 1082 T CB 1.371 70.243 68.868 0.006 0.000 1.342 1082 T HN 1.151 nan 8.240 nan 0.000 0.538 1083 N N -1.379 117.327 118.700 0.010 0.000 3.277 1083 N HA 0.272 5.012 4.740 0.000 0.000 0.278 1083 N C 0.387 175.907 175.510 0.016 0.000 1.544 1083 N CA -0.104 52.955 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 0.405 nan 8.380 nan 0.000 0.564 1084 S N -1.851 113.861 115.700 0.020 0.000 2.555 1084 S HA -0.058 4.412 4.470 0.000 0.000 0.230 1084 S C 0.636 175.246 174.600 0.016 0.000 0.978 1084 S CA 0.454 58.664 58.200 0.017 0.000 0.934 1084 S CB -0.362 62.850 63.200 0.019 0.000 0.766 1084 S HN 0.525 nan 8.310 nan 0.000 0.533 1085 Q N 0.712 120.523 119.800 0.017 0.000 2.360 1085 Q HA 0.258 4.598 4.340 0.000 0.000 0.202 1085 Q C 1.326 177.333 176.000 0.011 0.000 0.915 1085 Q CA 0.575 56.387 55.803 0.015 0.000 0.943 1085 Q CB 0.059 28.807 28.738 0.017 0.000 1.064 1085 Q HN 0.759 nan 8.270 nan 0.000 0.511 1086 G N 1.794 110.601 108.800 0.010 0.000 2.160 1086 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 1086 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 1086 G C -0.155 174.750 174.900 0.007 0.000 1.008 1086 G CA 0.118 45.223 45.100 0.008 0.000 0.724 1086 G HN 0.042 nan 8.290 nan 0.000 0.514 1087 K N 1.475 121.879 120.400 0.008 0.000 2.234 1087 K HA 0.567 4.887 4.320 0.000 0.000 0.277 1087 K C 0.654 177.257 176.600 0.004 0.000 1.038 1087 K CA 0.117 56.407 56.287 0.006 0.000 0.888 1087 K CB 1.425 33.929 32.500 0.007 0.000 1.091 1087 K HN 0.514 nan 8.250 nan 0.000 0.467 1088 T N -1.031 113.525 114.554 0.003 0.000 2.902 1088 T HA 0.770 5.120 4.350 0.000 0.000 0.283 1088 T C 0.381 175.081 174.700 0.001 0.000 1.009 1088 T CA -0.865 61.236 62.100 0.002 0.000 1.051 1088 T CB 1.842 70.712 68.868 0.002 0.000 0.999 1088 T HN 0.480 nan 8.240 nan 0.000 0.474 1089 G N 0.469 109.268 108.800 -0.000 0.000 2.619 1089 G HA2 0.674 4.634 3.960 0.000 0.000 0.296 1089 G HA3 0.674 4.634 3.960 0.000 0.000 0.296 1089 G C -1.004 173.895 174.900 -0.001 0.000 1.334 1089 G CA -0.824 44.275 45.100 -0.002 0.000 0.934 1089 G HN 1.386 nan 8.290 nan 0.000 0.476 1090 V N -2.005 117.909 119.914 -0.001 0.000 2.841 1090 V HA 0.970 5.090 4.120 0.000 0.000 0.310 1090 V C -0.075 176.019 176.094 -0.000 0.000 1.090 1090 V CA -0.913 61.387 62.300 -0.000 0.000 0.930 1090 V CB 1.081 32.904 31.823 0.001 0.000 1.014 1090 V HN 1.764 nan 8.190 nan 0.000 0.425 1091 A N 2.455 125.275 122.820 0.000 0.000 2.549 1091 A HA 1.078 5.398 4.320 0.000 0.000 0.297 1091 A C -0.486 177.100 177.584 0.003 0.000 1.061 1091 A CA -0.237 51.800 52.037 0.001 0.000 0.690 1091 A CB 1.962 20.962 19.000 -0.001 0.000 1.287 1091 A HN 2.526 nan 8.150 nan 0.000 0.402 1092 A N 0.343 123.166 122.820 0.005 0.000 2.488 1092 A HA 0.900 5.220 4.320 0.000 0.000 0.298 1092 A C -0.172 177.419 177.584 0.011 0.000 1.044 1092 A CA 0.058 52.100 52.037 0.008 0.000 0.693 1092 A CB 1.545 20.550 19.000 0.008 0.000 1.272 1092 A HN 2.258 nan 8.150 nan 0.000 0.402 1093 G N -0.656 108.153 108.800 0.015 0.000 2.605 1093 G HA2 0.727 4.687 3.960 0.000 0.000 0.296 1093 G HA3 0.727 4.687 3.960 0.000 0.000 0.296 1093 G C -1.646 173.271 174.900 0.028 0.000 1.304 1093 G CA -0.538 44.574 45.100 0.021 0.000 0.941 1093 G HN 1.746 nan 8.290 nan 0.000 0.475 1094 V N -0.180 119.756 119.914 0.037 0.000 2.808 1094 V HA 0.931 5.051 4.120 0.000 0.000 0.308 1094 V C -0.041 176.097 176.094 0.073 0.000 1.099 1094 V CA 0.259 62.589 62.300 0.050 0.000 0.920 1094 V CB 1.902 33.751 31.823 0.044 0.000 1.014 1094 V HN 1.426 nan 8.190 nan 0.000 0.425 1095 G N 3.959 112.815 108.800 0.094 0.000 2.563 1095 G HA2 0.635 4.595 3.960 0.000 0.000 0.302 1095 G HA3 0.635 4.595 3.960 0.000 0.000 0.302 1095 G C -2.330 172.695 174.900 0.209 0.000 1.301 1095 G CA -0.654 44.525 45.100 0.132 0.000 0.965 1095 G HN 1.006 nan 8.290 nan 0.000 0.480 1096 Y N 1.182 121.551 120.300 0.115 0.000 2.361 1096 Y HA 0.576 5.126 4.550 0.000 0.000 0.337 1096 Y C -0.172 175.890 175.900 0.271 0.000 0.965 1096 Y CA -0.959 57.234 58.100 0.155 0.000 1.091 1096 Y CB 1.813 40.349 38.460 0.126 0.000 1.182 1096 Y HN 0.694 nan 8.280 nan 0.000 0.450 1097 Q N 5.644 125.248 119.800 -0.327 0.000 2.342 1097 Q HA 0.689 5.029 4.340 0.000 0.000 0.267 1097 Q C -1.496 174.283 176.000 -0.368 0.000 1.038 1097 Q CA -0.771 54.865 55.803 -0.278 0.000 0.832 1097 Q CB 2.601 31.220 28.738 -0.198 0.000 1.323 1097 Q HN 0.793 nan 8.270 nan 0.000 0.448 1098 W N 0.000 121.050 121.300 -0.417 0.000 2.388 1098 W HA 0.000 4.660 4.660 0.000 0.000 0.303 1098 W CA 0.000 57.173 57.345 -0.286 0.000 1.226 1098 W CB 0.000 29.318 29.460 -0.237 0.000 1.126 1098 W HN 0.000 nan 8.180 nan 0.000 0.535