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_B 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 1.179 121.093 119.914 0.001 0.000 2.488 999 V HA -0.012 4.108 4.120 -0.000 0.000 0.246 999 V C 2.930 179.024 176.094 0.001 0.000 1.046 999 V CA 2.309 64.610 62.300 0.001 0.000 1.053 999 V CB -0.552 31.272 31.823 0.001 0.000 0.679 999 V HN 0.713 nan 8.190 nan 0.000 0.458 1000 A N 0.456 123.276 122.820 0.001 0.000 1.902 1000 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 1000 A C 2.433 180.017 177.584 0.001 0.000 1.181 1000 A CA 2.432 54.469 52.037 0.001 0.000 0.623 1000 A CB -0.616 18.384 19.000 0.001 0.000 0.818 1000 A HN 0.511 nan 8.150 nan 0.000 0.443 1001 K N -1.057 119.343 120.400 0.001 0.000 1.973 1001 K HA 0.068 4.388 4.320 -0.000 0.000 0.210 1001 K C 2.562 179.162 176.600 0.001 0.000 1.045 1001 K CA 1.875 58.163 56.287 0.001 0.000 0.937 1001 K CB -2.064 30.436 32.500 0.001 0.000 0.721 1001 K HN 0.926 nan 8.250 nan 0.000 0.438 1002 G N 0.764 109.565 108.800 0.001 0.000 2.869 1002 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.240 1002 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.240 1002 G C 1.812 176.713 174.900 0.001 0.000 1.143 1002 G CA 2.329 47.430 45.100 0.001 0.000 0.749 1002 G HN 0.573 nan 8.290 nan 0.000 0.646 1003 V N 0.398 120.312 119.914 0.001 0.000 2.719 1003 V HA -0.085 4.035 4.120 -0.000 0.000 0.252 1003 V C 3.049 179.143 176.094 0.001 0.000 1.065 1003 V CA 2.254 64.554 62.300 0.001 0.000 1.086 1003 V CB -0.472 31.351 31.823 0.001 0.000 0.700 1003 V HN 0.474 nan 8.190 nan 0.000 0.467 1004 T N 0.436 114.991 114.554 0.001 0.000 2.857 1004 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 1004 T C 1.794 176.495 174.700 0.001 0.000 1.048 1004 T CA 1.358 63.458 62.100 0.001 0.000 1.139 1004 T CB -0.294 68.575 68.868 0.001 0.000 0.874 1004 T HN 0.403 nan 8.240 nan 0.000 0.455 1005 N N 1.143 119.843 118.700 0.001 0.000 2.331 1005 N HA 0.045 4.785 4.740 -0.000 0.000 0.180 1005 N C 1.620 177.130 175.510 0.001 0.000 1.019 1005 N CA 0.344 53.395 53.050 0.001 0.000 0.881 1005 N CB -0.378 38.109 38.487 0.001 0.000 0.972 1005 N HN 0.244 nan 8.380 nan 0.000 0.435 1006 L N 0.637 121.860 121.223 0.001 0.000 2.109 1006 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 1006 L C 1.969 178.840 176.870 0.001 0.000 1.086 1006 L CA 1.194 56.035 54.840 0.001 0.000 0.760 1006 L CB -0.565 41.494 42.059 0.001 0.000 0.910 1006 L HN 0.079 nan 8.230 nan 0.000 0.437 1007 A N -0.528 122.292 122.820 0.001 0.000 1.929 1007 A HA 0.026 4.346 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 1.198 53.236 52.037 0.001 0.000 0.628 1007 A CB -1.517 17.484 19.000 0.001 0.000 0.816 1007 A HN 0.498 nan 8.150 nan 0.000 0.444 1008 G N -0.709 108.091 108.800 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 1.633 176.534 174.900 0.002 0.000 1.164 1008 G CA 1.160 46.261 45.100 0.001 0.000 0.768 1008 G HN 0.599 nan 8.290 nan 0.000 0.560 1009 Q N -0.304 119.497 119.800 0.002 0.000 2.135 1009 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 1009 Q C 2.745 178.747 176.000 0.002 0.000 0.981 1009 Q CA 1.497 57.301 55.803 0.002 0.000 0.856 1009 Q CB -0.107 28.632 28.738 0.002 0.000 0.902 1009 Q HN 0.381 nan 8.270 nan 0.000 0.425 1010 V N 1.388 121.304 119.914 0.002 0.000 2.453 1010 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 1010 V C 1.870 177.966 176.094 0.002 0.000 1.048 1010 V CA 1.603 63.905 62.300 0.002 0.000 1.049 1010 V CB -0.553 31.271 31.823 0.002 0.000 0.672 1010 V HN 0.393 nan 8.190 nan 0.000 0.457 1011 N N 0.902 119.603 118.700 0.002 0.000 2.188 1011 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 1011 N C 1.643 177.154 175.510 0.002 0.000 1.018 1011 N CA 1.321 54.371 53.050 0.002 0.000 0.858 1011 N CB -0.472 38.016 38.487 0.001 0.000 0.989 1011 N HN 0.474 nan 8.380 nan 0.000 0.426 1012 N N 0.633 119.334 118.700 0.002 0.000 2.244 1012 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 1012 N C 1.554 177.066 175.510 0.003 0.000 1.016 1012 N CA 0.283 53.334 53.050 0.002 0.000 0.866 1012 N CB -0.283 38.206 38.487 0.002 0.000 0.980 1012 N HN 0.135 nan 8.380 nan 0.000 0.430 1013 L N 0.963 122.188 121.223 0.003 0.000 2.156 1013 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 1013 L C 1.985 178.857 176.870 0.004 0.000 1.095 1013 L CA 1.467 56.309 54.840 0.003 0.000 0.770 1013 L CB -0.605 41.456 42.059 0.003 0.000 0.914 1013 L HN 0.012 nan 8.230 nan 0.000 0.439 1014 E N -0.458 119.744 120.200 0.003 0.000 2.070 1014 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 1014 E C 2.117 178.719 176.600 0.003 0.000 1.004 1014 E CA 1.673 58.075 56.400 0.003 0.000 0.805 1014 E CB -0.732 28.969 29.700 0.002 0.000 0.744 1014 E HN 0.500 nan 8.360 nan 0.000 0.451 1015 G N 0.181 108.983 108.800 0.003 0.000 2.421 1015 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 1015 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 1015 G C 1.542 176.445 174.900 0.005 0.000 1.143 1015 G CA 0.793 45.895 45.100 0.004 0.000 0.784 1015 G HN 0.225 nan 8.290 nan 0.000 0.541 1016 K N 0.165 120.568 120.400 0.005 0.000 2.103 1016 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 1016 K C 2.517 179.121 176.600 0.007 0.000 1.052 1016 K CA 0.807 57.098 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 0.170 nan 8.250 nan 0.000 0.443 1017 V N 2.093 122.011 119.914 0.007 0.000 2.343 1017 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 1017 V C 1.831 177.930 176.094 0.009 0.000 1.051 1017 V CA 1.928 64.233 62.300 0.008 0.000 1.036 1017 V CB -0.669 31.158 31.823 0.007 0.000 0.654 1017 V HN 0.390 nan 8.190 nan 0.000 0.451 1018 N N 0.028 118.732 118.700 0.008 0.000 2.166 1018 N HA -0.166 4.573 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 1.368 54.422 53.050 0.008 0.000 0.856 1018 N CB -0.306 38.184 38.487 0.005 0.000 0.993 1018 N HN 0.498 nan 8.380 nan 0.000 0.426 1019 K N 0.466 120.872 120.400 0.010 0.000 2.025 1019 K HA -0.024 4.295 4.320 -0.000 0.000 0.207 1019 K C 1.714 178.323 176.600 0.014 0.000 1.049 1019 K CA 0.796 57.090 56.287 0.011 0.000 0.933 1019 K CB -0.079 32.426 32.500 0.009 0.000 0.714 1019 K HN -0.096 nan 8.250 nan 0.000 0.438 1020 V N 0.922 120.845 119.914 0.014 0.000 2.332 1020 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 1020 V C 2.379 178.486 176.094 0.022 0.000 1.055 1020 V CA 2.211 64.520 62.300 0.016 0.000 1.038 1020 V CB -0.964 30.867 31.823 0.013 0.000 0.651 1020 V HN 0.641 nan 8.190 nan 0.000 0.450 1021 G N -0.439 108.374 108.800 0.023 0.000 2.446 1021 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 1021 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 1021 G C 1.666 176.589 174.900 0.039 0.000 1.168 1021 G CA 0.992 46.110 45.100 0.030 0.000 0.771 1021 G HN 0.480 nan 8.290 nan 0.000 0.551 1022 K N -0.185 120.233 120.400 0.030 0.000 2.057 1022 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 1022 K C 2.757 179.381 176.600 0.040 0.000 1.049 1022 K CA 0.787 57.094 56.287 0.033 0.000 0.931 1022 K CB -0.089 32.424 32.500 0.022 0.000 0.714 1022 K HN 0.025 nan 8.250 nan 0.000 0.440 1023 R N 0.468 120.987 120.500 0.031 0.000 2.115 1023 R HA -0.035 4.305 4.340 -0.000 0.000 0.230 1023 R C 2.207 178.527 176.300 0.033 0.000 1.111 1023 R CA 1.294 57.410 56.100 0.028 0.000 0.976 1023 R CB -0.830 29.482 30.300 0.019 0.000 0.870 1023 R HN 0.229 nan 8.270 nan 0.000 0.445 1024 A N 1.712 124.557 122.820 0.041 0.000 1.858 1024 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 1024 A C 1.706 179.335 177.584 0.074 0.000 1.190 1024 A CA 1.727 53.791 52.037 0.045 0.000 0.617 1024 A CB -0.404 18.626 19.000 0.050 0.000 0.827 1024 A HN 0.160 nan 8.150 nan 0.000 0.443 1025 D N 0.212 120.690 120.400 0.131 0.000 2.123 1025 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 1025 D C 2.206 178.615 176.300 0.182 0.000 0.992 1025 D CA 1.624 55.777 54.000 0.256 0.000 0.833 1025 D CB -0.481 40.442 40.800 0.205 0.000 0.954 1025 D HN 0.434 nan 8.370 nan 0.000 0.455 1026 A N 0.814 123.692 122.820 0.096 0.000 1.902 1026 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 1026 A C 2.402 180.003 177.584 0.027 0.000 1.181 1026 A CA 2.086 54.160 52.037 0.061 0.000 0.623 1026 A CB -1.061 17.963 19.000 0.041 0.000 0.818 1026 A HN 0.306 nan 8.150 nan 0.000 0.443 1027 G N -1.089 107.717 108.800 0.011 0.000 2.418 1027 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 1027 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 1027 G C 1.579 176.446 174.900 -0.056 0.000 1.158 1027 G CA 1.647 46.737 45.100 -0.017 0.000 0.771 1027 G HN 0.419 nan 8.290 nan 0.000 0.545 1028 T N 1.677 116.168 114.554 -0.104 0.000 2.720 1028 T HA -0.026 4.324 4.350 -0.000 0.000 0.268 1028 T C 2.816 177.394 174.700 -0.205 0.000 1.037 1028 T CA 1.594 63.543 62.100 -0.251 0.000 1.144 1028 T CB -0.405 68.120 68.868 -0.572 0.000 0.864 1028 T HN 0.382 nan 8.240 nan 0.000 0.444 1029 A N 1.212 123.986 122.820 -0.076 0.000 1.908 1029 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 1029 A C 2.631 180.209 177.584 -0.011 0.000 1.181 1029 A CA 2.096 54.139 52.037 0.010 0.000 0.627 1029 A CB -0.989 18.062 19.000 0.085 0.000 0.818 1029 A HN 0.436 nan 8.150 nan 0.000 0.445 1030 S N -0.417 115.274 115.700 -0.015 0.000 2.359 1030 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 1030 S C 2.302 176.886 174.600 -0.026 0.000 1.035 1030 S CA 1.403 59.595 58.200 -0.014 0.000 1.018 1030 S CB -0.468 62.725 63.200 -0.012 0.000 0.876 1030 S HN 0.822 nan 8.310 nan 0.000 0.448 1031 A N 0.955 123.747 122.820 -0.047 0.000 1.969 1031 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 1031 A C 2.080 179.634 177.584 -0.051 0.000 1.169 1031 A CA 0.896 52.903 52.037 -0.050 0.000 0.635 1031 A CB -0.593 18.367 19.000 -0.067 0.000 0.810 1031 A HN 0.456 nan 8.150 nan 0.000 0.445 1032 L N -0.828 120.357 121.223 -0.064 0.000 2.083 1032 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 1032 L C 3.081 179.940 176.870 -0.017 0.000 1.083 1032 L CA 1.035 55.849 54.840 -0.044 0.000 0.752 1032 L CB -0.521 41.512 42.059 -0.043 0.000 0.899 1032 L HN 0.448 nan 8.230 nan 0.000 0.433 1033 A N 0.033 122.846 122.820 -0.011 0.000 1.873 1033 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 1033 A C 2.533 180.114 177.584 -0.005 0.000 1.186 1033 A CA 1.585 53.620 52.037 -0.002 0.000 0.616 1033 A CB -0.717 18.284 19.000 0.002 0.000 0.823 1033 A HN 0.375 nan 8.150 nan 0.000 0.442 1034 A N 0.375 123.189 122.820 -0.010 0.000 1.933 1034 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 1034 A C 2.467 180.045 177.584 -0.009 0.000 1.175 1034 A CA 2.314 54.346 52.037 -0.008 0.000 0.628 1034 A CB -0.971 18.022 19.000 -0.011 0.000 0.814 1034 A HN 1.066 nan 8.150 nan 0.000 0.444 1035 S N -1.315 114.377 115.700 -0.013 0.000 2.447 1035 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 1035 S C 1.469 176.064 174.600 -0.007 0.000 1.006 1035 S CA 1.270 59.463 58.200 -0.012 0.000 0.957 1035 S CB -0.171 63.019 63.200 -0.018 0.000 0.773 1035 S HN 0.503 nan 8.310 nan 0.000 0.507 1036 Q N 0.554 120.351 119.800 -0.005 0.000 2.282 1036 Q HA 0.425 4.765 4.340 -0.000 0.000 0.206 1036 Q C -0.143 175.857 176.000 -0.001 0.000 0.878 1036 Q CA -0.072 55.730 55.803 -0.002 0.000 0.944 1036 Q CB 0.008 28.746 28.738 0.001 0.000 1.100 1036 Q HN 0.574 nan 8.270 nan 0.000 0.509 1037 L N 3.109 124.331 121.223 -0.001 0.000 2.477 1037 L HA 0.107 4.447 4.340 -0.000 0.000 0.272 1037 L C -1.891 174.979 176.870 -0.001 0.000 1.157 1037 L CA -1.320 53.520 54.840 -0.000 0.000 0.889 1037 L CB -0.050 42.009 42.059 -0.000 0.000 1.158 1037 L HN -0.117 nan 8.230 nan 0.000 0.473 1038 P HA 0.052 nan 4.420 nan 0.000 0.269 1038 P C -1.037 176.263 177.300 -0.000 0.000 1.215 1038 P CA -0.360 62.739 63.100 -0.001 0.000 0.780 1038 P CB 0.541 32.240 31.700 -0.001 0.000 0.898 1039 Q N 1.340 121.139 119.800 -0.001 0.000 2.306 1039 Q HA 0.600 4.940 4.340 -0.000 0.000 0.265 1039 Q C -0.734 175.266 176.000 -0.000 0.000 1.022 1039 Q CA -1.032 54.772 55.803 0.000 0.000 0.853 1039 Q CB 1.572 30.310 28.738 -0.000 0.000 1.327 1039 Q HN 0.546 nan 8.270 nan 0.000 0.449 1040 A N 1.536 124.358 122.820 0.002 0.000 2.507 1040 A HA 0.151 4.471 4.320 -0.000 0.000 0.235 1040 A C 0.764 178.347 177.584 -0.001 0.000 1.070 1040 A CA 0.766 52.804 52.037 0.002 0.000 0.768 1040 A CB 0.106 19.109 19.000 0.005 0.000 1.011 1040 A HN 0.920 nan 8.150 nan 0.000 0.502 1041 T N -1.364 113.189 114.554 -0.002 0.000 2.975 1041 T HA 0.413 4.763 4.350 -0.000 0.000 0.261 1041 T C 0.313 175.010 174.700 -0.006 0.000 0.984 1041 T CA 0.025 62.121 62.100 -0.006 0.000 0.911 1041 T CB -0.197 68.666 68.868 -0.009 0.000 1.127 1041 T HN 0.483 nan 8.240 nan 0.000 0.514 1042 M N 2.127 121.725 119.600 -0.002 0.000 2.364 1042 M HA 0.509 4.989 4.480 -0.000 0.000 0.334 1042 M C -2.866 173.435 176.300 0.003 0.000 1.107 1042 M CA -2.379 52.920 55.300 -0.001 0.000 0.988 1042 M CB 1.950 34.549 32.600 -0.000 0.000 1.673 1042 M HN -0.216 nan 8.290 nan 0.000 0.441 1043 P HA 0.063 nan 4.420 nan 0.000 0.265 1043 P C 0.772 178.078 177.300 0.010 0.000 1.193 1043 P CA 0.936 64.041 63.100 0.010 0.000 0.765 1043 P CB 0.489 32.194 31.700 0.010 0.000 0.823 1044 G N 1.360 110.169 108.800 0.014 0.000 2.184 1044 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 1044 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 1044 G C 0.074 174.981 174.900 0.010 0.000 0.975 1044 G CA 0.034 45.141 45.100 0.013 0.000 0.642 1044 G HN 0.542 nan 8.290 nan 0.000 0.536 1045 K N 0.389 120.795 120.400 0.009 0.000 2.156 1045 K HA 0.634 4.954 4.320 -0.000 0.000 0.254 1045 K C -0.290 176.315 176.600 0.008 0.000 0.950 1045 K CA -0.451 55.840 56.287 0.008 0.000 0.849 1045 K CB 1.660 34.164 32.500 0.005 0.000 1.100 1045 K HN 0.115 nan 8.250 nan 0.000 0.434 1046 S N 1.768 117.472 115.700 0.007 0.000 2.549 1046 S HA 0.516 4.986 4.470 -0.000 0.000 0.297 1046 S C -0.637 173.966 174.600 0.005 0.000 1.115 1046 S CA -0.756 57.448 58.200 0.007 0.000 1.059 1046 S CB 1.179 64.383 63.200 0.007 0.000 1.046 1046 S HN 0.565 nan 8.310 nan 0.000 0.506 1047 M N 3.195 122.798 119.600 0.005 0.000 2.464 1047 M HA 0.635 5.115 4.480 -0.000 0.000 0.308 1047 M C -1.492 174.810 176.300 0.004 0.000 1.127 1047 M CA -0.850 54.453 55.300 0.004 0.000 0.913 1047 M CB 1.485 34.087 32.600 0.003 0.000 1.689 1047 M HN 0.524 nan 8.290 nan 0.000 0.445 1048 V N 1.709 121.625 119.914 0.003 0.000 2.513 1048 V HA 1.055 5.175 4.120 -0.000 0.000 0.299 1048 V C -0.698 175.397 176.094 0.003 0.000 1.035 1048 V CA -0.389 61.913 62.300 0.003 0.000 0.889 1048 V CB 0.859 32.684 31.823 0.003 0.000 0.988 1048 V HN 1.001 nan 8.190 nan 0.000 0.440 1049 A N 4.762 127.584 122.820 0.003 0.000 2.515 1049 A HA 0.961 5.281 4.320 -0.000 0.000 0.296 1049 A C -1.107 176.478 177.584 0.003 0.000 1.094 1049 A CA -0.753 51.285 52.037 0.002 0.000 0.718 1049 A CB 1.896 20.897 19.000 0.002 0.000 1.307 1049 A HN 1.425 nan 8.150 nan 0.000 0.408 1050 I N 0.048 120.619 120.570 0.003 0.000 2.722 1050 I HA 0.769 4.939 4.170 -0.000 0.000 0.295 1050 I C -0.490 175.629 176.117 0.003 0.000 1.161 1050 I CA -0.459 60.843 61.300 0.003 0.000 1.032 1050 I CB 2.061 40.063 38.000 0.003 0.000 1.244 1050 I HN 1.073 nan 8.210 nan 0.000 0.421 1051 A N 4.222 127.045 122.820 0.004 0.000 2.572 1051 A HA 0.922 5.241 4.320 -0.000 0.000 0.295 1051 A C -0.995 176.593 177.584 0.007 0.000 1.072 1051 A CA -0.281 51.758 52.037 0.005 0.000 0.691 1051 A CB 1.713 20.715 19.000 0.003 0.000 1.291 1051 A HN 0.894 nan 8.150 nan 0.000 0.404 1052 G N -0.180 108.626 108.800 0.009 0.000 2.563 1052 G HA2 0.786 4.746 3.960 -0.000 0.000 0.302 1052 G HA3 0.786 4.746 3.960 -0.000 0.000 0.302 1052 G C -0.519 174.391 174.900 0.018 0.000 1.301 1052 G CA 0.131 45.238 45.100 0.013 0.000 0.965 1052 G HN 1.906 nan 8.290 nan 0.000 0.480 1053 S N -1.272 114.443 115.700 0.024 0.000 2.625 1053 S HA 0.840 5.310 4.470 -0.000 0.000 0.271 1053 S C -1.019 173.612 174.600 0.051 0.000 1.161 1053 S CA -0.536 57.686 58.200 0.037 0.000 0.820 1053 S CB 1.859 65.080 63.200 0.036 0.000 1.137 1053 S HN 1.529 nan 8.310 nan 0.000 0.470 1054 S N 0.461 116.205 115.700 0.074 0.000 2.619 1054 S HA 0.658 5.127 4.470 -0.000 0.000 0.280 1054 S C -2.200 172.494 174.600 0.156 0.000 1.150 1054 S CA -0.482 57.767 58.200 0.083 0.000 0.978 1054 S CB 1.074 64.301 63.200 0.045 0.000 1.041 1054 S HN 1.001 nan 8.310 nan 0.000 0.485 1055 Y N 4.304 124.604 120.300 0.001 0.000 2.315 1055 Y HA 0.363 4.913 4.550 0.000 0.000 0.324 1055 Y C -0.202 175.699 175.900 0.001 0.000 1.062 1055 Y CA -0.327 57.773 58.100 0.001 0.000 1.159 1055 Y CB 1.060 39.520 38.460 0.001 0.000 1.145 1055 Y HN 0.773 nan 8.280 nan 0.000 0.442 1056 Q N 4.284 123.828 119.800 -0.427 0.000 2.468 1056 Q HA -0.215 4.125 4.340 -0.000 0.000 0.289 1056 Q C 1.050 176.975 176.000 -0.125 0.000 1.299 1056 Q CA 1.589 57.184 55.803 -0.348 0.000 0.838 1056 Q CB -1.657 26.782 28.738 -0.498 0.000 1.195 1056 Q HN 1.564 nan 8.270 nan 0.000 0.456 1057 G N -1.241 107.515 108.800 -0.073 0.000 2.179 1057 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 1057 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 1057 G C 0.044 174.946 174.900 0.003 0.000 0.977 1057 G CA 0.608 45.691 45.100 -0.029 0.000 0.641 1057 G HN 0.306 nan 8.290 nan 0.000 0.533 1058 Q N 0.203 120.020 119.800 0.029 0.000 2.306 1058 Q HA 0.583 4.923 4.340 -0.000 0.000 0.265 1058 Q C -0.438 175.600 176.000 0.063 0.000 1.022 1058 Q CA -0.716 55.119 55.803 0.053 0.000 0.853 1058 Q CB 1.517 30.303 28.738 0.079 0.000 1.327 1058 Q HN 0.314 nan 8.270 nan 0.000 0.449 1059 N N -0.265 118.464 118.700 0.047 0.000 2.370 1059 N HA 0.687 5.427 4.740 -0.000 0.000 0.303 1059 N C -0.501 175.033 175.510 0.039 0.000 1.103 1059 N CA -0.371 52.705 53.050 0.044 0.000 0.848 1059 N CB 1.898 40.402 38.487 0.028 0.000 1.235 1059 N HN 0.669 nan 8.380 nan 0.000 0.496 1060 G N -0.242 108.579 108.800 0.035 0.000 2.473 1060 G HA2 0.686 4.646 3.960 -0.000 0.000 0.321 1060 G HA3 0.686 4.646 3.960 -0.000 0.000 0.321 1060 G C -1.513 173.396 174.900 0.016 0.000 1.200 1060 G CA -0.248 44.866 45.100 0.023 0.000 0.963 1060 G HN 0.394 nan 8.290 nan 0.000 0.483 1061 L N 0.649 121.878 121.223 0.011 0.000 2.464 1061 L HA 0.854 5.194 4.340 -0.000 0.000 0.266 1061 L C -0.425 176.448 176.870 0.005 0.000 0.965 1061 L CA -0.550 54.294 54.840 0.008 0.000 0.833 1061 L CB 1.940 44.004 42.059 0.008 0.000 1.296 1061 L HN 0.964 nan 8.230 nan 0.000 0.405 1062 A N 5.487 128.310 122.820 0.004 0.000 2.449 1062 A HA 0.909 5.228 4.320 -0.000 0.000 0.302 1062 A C -1.331 176.255 177.584 0.002 0.000 1.048 1062 A CA -0.501 51.537 52.037 0.002 0.000 0.708 1062 A CB 1.251 20.251 19.000 -0.000 0.000 1.274 1062 A HN 0.635 nan 8.150 nan 0.000 0.410 1063 I N 0.879 121.450 120.570 0.002 0.000 2.569 1063 I HA 0.772 4.942 4.170 -0.000 0.000 0.296 1063 I C 0.389 176.508 176.117 0.002 0.000 1.028 1063 I CA -0.840 60.461 61.300 0.003 0.000 1.082 1063 I CB 2.450 40.452 38.000 0.003 0.000 1.264 1063 I HN 0.727 nan 8.210 nan 0.000 0.429 1064 G N 3.882 112.683 108.800 0.003 0.000 2.667 1064 G HA2 0.687 4.647 3.960 -0.000 0.000 0.298 1064 G HA3 0.687 4.647 3.960 -0.000 0.000 0.298 1064 G C -1.091 173.812 174.900 0.004 0.000 1.377 1064 G CA -0.681 44.420 45.100 0.003 0.000 0.964 1064 G HN 0.608 nan 8.290 nan 0.000 0.493 1065 V N -0.602 119.315 119.914 0.005 0.000 2.815 1065 V HA 0.970 5.090 4.120 -0.000 0.000 0.314 1065 V C 0.006 176.104 176.094 0.007 0.000 1.064 1065 V CA -0.683 61.620 62.300 0.006 0.000 0.952 1065 V CB 1.294 33.121 31.823 0.006 0.000 1.020 1065 V HN 1.360 nan 8.190 nan 0.000 0.439 1066 S N 2.512 118.217 115.700 0.008 0.000 2.607 1066 S HA 0.889 5.359 4.470 -0.000 0.000 0.273 1066 S C -0.866 173.741 174.600 0.011 0.000 1.148 1066 S CA -0.985 57.221 58.200 0.010 0.000 0.833 1066 S CB 2.492 65.698 63.200 0.009 0.000 1.130 1066 S HN 1.231 nan 8.310 nan 0.000 0.470 1067 R N 0.565 121.074 120.500 0.014 0.000 2.594 1067 R HA 0.569 4.909 4.340 -0.000 0.000 0.265 1067 R C -1.892 174.420 176.300 0.020 0.000 1.070 1067 R CA -0.677 55.432 56.100 0.015 0.000 0.909 1067 R CB 1.232 31.541 30.300 0.015 0.000 1.243 1067 R HN 0.840 nan 8.270 nan 0.000 0.455 1068 I N 3.105 123.687 120.570 0.019 0.000 2.412 1068 I HA 0.247 4.417 4.170 -0.000 0.000 0.296 1068 I C 0.699 176.832 176.117 0.027 0.000 0.987 1068 I CA -0.881 60.434 61.300 0.024 0.000 1.180 1068 I CB 1.976 39.987 38.000 0.018 0.000 1.340 1068 I HN 0.729 nan 8.210 nan 0.000 0.455 1069 S N 2.774 118.497 115.700 0.038 0.000 2.576 1069 S HA 0.019 4.489 4.470 -0.000 0.000 0.272 1069 S C 0.652 175.272 174.600 0.032 0.000 1.352 1069 S CA -0.426 57.797 58.200 0.038 0.000 1.021 1069 S CB 0.975 64.207 63.200 0.053 0.000 0.887 1069 S HN 0.583 nan 8.310 nan 0.000 0.542 1070 D N 1.743 122.159 120.400 0.028 0.000 2.158 1070 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 1070 D C 1.613 177.928 176.300 0.026 0.000 0.995 1070 D CA 1.827 55.841 54.000 0.023 0.000 0.846 1070 D CB -0.488 40.324 40.800 0.020 0.000 0.941 1070 D HN 0.860 nan 8.370 nan 0.000 0.456 1071 N N -0.442 118.279 118.700 0.035 0.000 2.461 1071 N HA 0.034 4.774 4.740 -0.000 0.000 0.188 1071 N C 1.363 176.897 175.510 0.040 0.000 1.134 1071 N CA 1.051 54.124 53.050 0.039 0.000 0.878 1071 N CB 0.104 38.621 38.487 0.050 0.000 0.972 1071 N HN 0.181 nan 8.380 nan 0.000 0.456 1072 G N 0.397 109.219 108.800 0.036 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 0.969 175.887 174.900 0.031 0.000 0.975 1072 G CA 0.701 45.816 45.100 0.026 0.000 0.642 1072 G HN 0.500 nan 8.290 nan 0.000 0.536 1073 K N -0.767 119.675 120.400 0.070 0.000 2.243 1073 K HA 0.329 4.649 4.320 -0.000 0.000 0.201 1073 K C 0.638 177.339 176.600 0.169 0.000 1.051 1073 K CA 1.024 57.372 56.287 0.101 0.000 0.970 1073 K CB 0.643 33.286 32.500 0.237 0.000 0.755 1073 K HN 0.304 nan 8.250 nan 0.000 0.465 1074 V N 2.480 122.486 119.914 0.154 0.000 2.487 1074 V HA 0.375 4.495 4.120 -0.000 0.000 0.298 1074 V C -0.591 175.557 176.094 0.089 0.000 1.028 1074 V CA -0.751 61.643 62.300 0.156 0.000 0.860 1074 V CB 1.811 33.722 31.823 0.147 0.000 0.991 1074 V HN 0.067 nan 8.190 nan 0.000 0.427 1075 I N 6.033 126.652 120.570 0.081 0.000 2.465 1075 I HA 0.594 4.764 4.170 -0.000 0.000 0.291 1075 I C -0.435 175.711 176.117 0.048 0.000 1.014 1075 I CA -0.657 60.674 61.300 0.051 0.000 1.093 1075 I CB 1.940 39.962 38.000 0.036 0.000 1.267 1075 I HN 0.588 nan 8.210 nan 0.000 0.431 1076 I N 2.881 123.472 120.570 0.036 0.000 2.603 1076 I HA 0.713 4.883 4.170 -0.000 0.000 0.300 1076 I C -0.781 175.349 176.117 0.021 0.000 1.017 1076 I CA -0.769 60.548 61.300 0.029 0.000 1.098 1076 I CB 1.920 39.935 38.000 0.025 0.000 1.279 1076 I HN 0.553 nan 8.210 nan 0.000 0.437 1077 R N 5.175 125.685 120.500 0.018 0.000 2.621 1077 R HA 0.792 5.132 4.340 -0.000 0.000 0.284 1077 R C -1.695 174.611 176.300 0.011 0.000 0.998 1077 R CA -0.813 55.295 56.100 0.013 0.000 0.895 1077 R CB 2.567 32.874 30.300 0.011 0.000 1.195 1077 R HN 0.578 nan 8.270 nan 0.000 0.450 1078 L N 0.688 121.916 121.223 0.008 0.000 2.422 1078 L HA 0.625 4.965 4.340 -0.000 0.000 0.264 1078 L C -0.503 176.370 176.870 0.005 0.000 0.984 1078 L CA -0.551 54.293 54.840 0.007 0.000 0.819 1078 L CB 2.383 44.446 42.059 0.007 0.000 1.330 1078 L HN 0.566 nan 8.230 nan 0.000 0.410 1079 S N 0.513 116.215 115.700 0.003 0.000 2.536 1079 S HA 0.885 5.355 4.470 -0.000 0.000 0.271 1079 S C -0.921 173.680 174.600 0.001 0.000 1.134 1079 S CA -0.328 57.873 58.200 0.002 0.000 0.897 1079 S CB 1.821 65.021 63.200 0.001 0.000 1.094 1079 S HN 0.831 nan 8.310 nan 0.000 0.473 1080 G N 1.733 110.534 108.800 0.001 0.000 2.542 1080 G HA2 0.683 4.643 3.960 -0.000 0.000 0.311 1080 G HA3 0.683 4.643 3.960 -0.000 0.000 0.311 1080 G C -0.635 174.266 174.900 0.001 0.000 1.298 1080 G CA -0.500 44.601 45.100 0.001 0.000 0.973 1080 G HN 0.960 nan 8.290 nan 0.000 0.487 1081 T N -1.734 112.820 114.554 0.000 0.000 2.906 1081 T HA 0.803 5.153 4.350 -0.000 0.000 0.295 1081 T C -0.347 174.354 174.700 0.001 0.000 1.061 1081 T CA -0.706 61.394 62.100 -0.000 0.000 1.000 1081 T CB 2.352 71.219 68.868 -0.003 0.000 1.103 1081 T HN 0.683 nan 8.240 nan 0.000 0.486 1082 T N 0.699 115.255 114.554 0.003 0.000 2.669 1082 T HA 0.806 5.156 4.350 -0.000 0.000 0.283 1082 T C -1.521 173.183 174.700 0.008 0.000 1.019 1082 T CA -0.549 61.554 62.100 0.005 0.000 1.039 1082 T CB 1.370 70.242 68.868 0.006 0.000 1.374 1082 T HN 1.161 nan 8.240 nan 0.000 0.523 1083 N N -1.374 117.332 118.700 0.010 0.000 3.179 1083 N HA 0.255 4.995 4.740 -0.000 0.000 0.250 1083 N C 0.349 175.869 175.510 0.016 0.000 1.507 1083 N CA -0.090 52.969 53.050 0.015 0.000 0.883 1083 N CB 0.334 38.833 38.487 0.018 0.000 1.435 1083 N HN 0.405 nan 8.380 nan 0.000 0.532 1084 S N -1.819 113.893 115.700 0.020 0.000 2.555 1084 S HA -0.056 4.413 4.470 -0.000 0.000 0.230 1084 S C 0.638 175.248 174.600 0.016 0.000 0.978 1084 S CA 0.456 58.667 58.200 0.018 0.000 0.934 1084 S CB -0.356 62.856 63.200 0.020 0.000 0.766 1084 S HN 0.524 nan 8.310 nan 0.000 0.533 1085 Q N 0.719 120.529 119.800 0.017 0.000 2.360 1085 Q HA 0.257 4.597 4.340 -0.000 0.000 0.202 1085 Q C 1.345 177.352 176.000 0.011 0.000 0.915 1085 Q CA 0.575 56.387 55.803 0.015 0.000 0.943 1085 Q CB 0.022 28.770 28.738 0.017 0.000 1.064 1085 Q HN 0.755 nan 8.270 nan 0.000 0.511 1086 G N 1.748 110.554 108.800 0.010 0.000 2.160 1086 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.251 1086 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.251 1086 G C -0.144 174.760 174.900 0.007 0.000 1.008 1086 G CA 0.135 45.240 45.100 0.008 0.000 0.724 1086 G HN 0.048 nan 8.290 nan 0.000 0.514 1087 K N 1.526 121.930 120.400 0.008 0.000 2.234 1087 K HA 0.556 4.876 4.320 -0.000 0.000 0.277 1087 K C 0.665 177.268 176.600 0.004 0.000 1.038 1087 K CA 0.121 56.412 56.287 0.006 0.000 0.888 1087 K CB 1.388 33.892 32.500 0.006 0.000 1.091 1087 K HN 0.512 nan 8.250 nan 0.000 0.467 1088 T N -0.968 113.588 114.554 0.003 0.000 2.902 1088 T HA 0.759 5.109 4.350 -0.000 0.000 0.283 1088 T C 0.413 175.113 174.700 0.000 0.000 1.009 1088 T CA -0.843 61.258 62.100 0.002 0.000 1.051 1088 T CB 1.811 70.681 68.868 0.002 0.000 0.999 1088 T HN 0.476 nan 8.240 nan 0.000 0.474 1089 G N 0.455 109.255 108.800 -0.001 0.000 2.574 1089 G HA2 0.680 4.640 3.960 -0.000 0.000 0.299 1089 G HA3 0.680 4.640 3.960 -0.000 0.000 0.299 1089 G C -0.973 173.926 174.900 -0.001 0.000 1.298 1089 G CA -0.832 44.267 45.100 -0.002 0.000 0.952 1089 G HN 1.354 nan 8.290 nan 0.000 0.477 1090 V N -2.104 117.809 119.914 -0.001 0.000 2.789 1090 V HA 0.973 5.093 4.120 -0.000 0.000 0.311 1090 V C -0.071 176.022 176.094 -0.001 0.000 1.073 1090 V CA -0.940 61.359 62.300 -0.000 0.000 0.921 1090 V CB 1.110 32.934 31.823 0.001 0.000 1.009 1090 V HN 1.768 nan 8.190 nan 0.000 0.426 1091 A N 2.252 125.072 122.820 0.000 0.000 2.549 1091 A HA 1.067 5.387 4.320 -0.000 0.000 0.297 1091 A C -0.520 177.066 177.584 0.003 0.000 1.061 1091 A CA -0.205 51.832 52.037 0.001 0.000 0.690 1091 A CB 1.908 20.908 19.000 -0.001 0.000 1.287 1091 A HN 2.507 nan 8.150 nan 0.000 0.402 1092 A N 0.410 123.233 122.820 0.005 0.000 2.455 1092 A HA 0.915 5.235 4.320 -0.000 0.000 0.300 1092 A C -0.146 177.444 177.584 0.011 0.000 1.040 1092 A CA 0.031 52.072 52.037 0.008 0.000 0.697 1092 A CB 1.598 20.602 19.000 0.008 0.000 1.265 1092 A HN 2.258 nan 8.150 nan 0.000 0.407 1093 G N -0.665 108.143 108.800 0.014 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 -1.665 173.252 174.900 0.027 0.000 1.298 1093 G CA -0.564 44.548 45.100 0.020 0.000 0.952 1093 G HN 1.703 nan 8.290 nan 0.000 0.477 1094 V N -0.101 119.835 119.914 0.036 0.000 2.808 1094 V HA 0.936 5.056 4.120 -0.000 0.000 0.308 1094 V C 0.015 176.152 176.094 0.072 0.000 1.099 1094 V CA 0.305 62.635 62.300 0.049 0.000 0.920 1094 V CB 1.870 33.718 31.823 0.043 0.000 1.014 1094 V HN 1.423 nan 8.190 nan 0.000 0.425 1095 G N 3.937 112.793 108.800 0.094 0.000 2.619 1095 G HA2 0.644 4.604 3.960 -0.000 0.000 0.296 1095 G HA3 0.644 4.604 3.960 -0.000 0.000 0.296 1095 G C -2.350 172.678 174.900 0.214 0.000 1.334 1095 G CA -0.670 44.512 45.100 0.136 0.000 0.934 1095 G HN 1.014 nan 8.290 nan 0.000 0.476 1096 Y N 0.859 121.229 120.300 0.117 0.000 2.373 1096 Y HA 0.583 5.133 4.550 -0.000 0.000 0.336 1096 Y C -0.252 175.810 175.900 0.270 0.000 0.979 1096 Y CA -0.981 57.213 58.100 0.157 0.000 1.080 1096 Y CB 1.828 40.370 38.460 0.137 0.000 1.190 1096 Y HN 0.715 nan 8.280 nan 0.000 0.446 1097 Q N 5.569 125.180 119.800 -0.315 0.000 2.345 1097 Q HA 0.711 5.051 4.340 -0.000 0.000 0.268 1097 Q C -1.485 174.288 176.000 -0.378 0.000 1.054 1097 Q CA -0.761 54.865 55.803 -0.294 0.000 0.835 1097 Q CB 2.595 31.214 28.738 -0.199 0.000 1.339 1097 Q HN 0.785 nan 8.270 nan 0.000 0.447 1098 W N 0.000 121.041 121.300 -0.432 0.000 2.388 1098 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 1098 W CA 0.000 57.166 57.345 -0.299 0.000 1.226 1098 W CB 0.000 29.300 29.460 -0.266 0.000 1.126 1098 W HN 0.000 nan 8.180 nan 0.000 0.535