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_C 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 1.153 121.068 119.914 0.001 0.000 2.488 999 V HA -0.002 4.118 4.120 0.000 0.000 0.246 999 V C 2.917 179.012 176.094 0.001 0.000 1.046 999 V CA 2.259 64.560 62.300 0.001 0.000 1.053 999 V CB -0.511 31.313 31.823 0.001 0.000 0.679 999 V HN 0.711 nan 8.190 nan 0.000 0.458 1000 A N 0.421 123.241 122.820 0.001 0.000 1.972 1000 A HA -0.176 4.144 4.320 0.000 0.000 0.219 1000 A C 2.407 179.992 177.584 0.001 0.000 1.169 1000 A CA 2.354 54.391 52.037 0.001 0.000 0.635 1000 A CB -0.561 18.439 19.000 0.001 0.000 0.810 1000 A HN 0.522 nan 8.150 nan 0.000 0.446 1001 K N -1.617 118.783 120.400 0.001 0.000 1.973 1001 K HA 0.281 4.601 4.320 0.000 0.000 0.210 1001 K C 2.542 179.142 176.600 0.001 0.000 1.045 1001 K CA 2.057 58.344 56.287 0.001 0.000 0.937 1001 K CB -1.799 30.701 32.500 0.001 0.000 0.721 1001 K HN 1.904 nan 8.250 nan 0.000 0.438 1002 G N -1.052 107.748 108.800 0.001 0.000 2.675 1002 G HA2 -0.365 3.595 3.960 0.000 0.000 0.312 1002 G HA3 -0.365 3.595 3.960 0.000 0.000 0.312 1002 G C 1.469 176.369 174.900 0.001 0.000 1.186 1002 G CA 1.751 46.851 45.100 0.001 0.000 0.965 1002 G HN 0.979 nan 8.290 nan 0.000 0.548 1003 V N 1.472 121.387 119.914 0.001 0.000 2.719 1003 V HA -0.017 4.103 4.120 0.000 0.000 0.252 1003 V C 3.014 179.109 176.094 0.001 0.000 1.065 1003 V CA 2.854 65.155 62.300 0.001 0.000 1.086 1003 V CB -0.449 31.374 31.823 0.001 0.000 0.700 1003 V HN 0.750 nan 8.190 nan 0.000 0.467 1004 T N 0.196 114.750 114.554 0.001 0.000 2.812 1004 T HA -0.148 4.202 4.350 0.000 0.000 0.264 1004 T C 1.689 176.389 174.700 0.001 0.000 1.042 1004 T CA 1.798 63.899 62.100 0.001 0.000 1.140 1004 T CB -0.368 68.500 68.868 0.001 0.000 0.870 1004 T HN 0.555 nan 8.240 nan 0.000 0.445 1005 N N 0.600 119.301 118.700 0.001 0.000 2.331 1005 N HA 0.040 4.781 4.740 0.000 0.000 0.180 1005 N C 1.640 177.150 175.510 0.001 0.000 1.019 1005 N CA 0.248 53.299 53.050 0.001 0.000 0.881 1005 N CB -0.110 38.378 38.487 0.001 0.000 0.972 1005 N HN 0.140 nan 8.380 nan 0.000 0.435 1006 L N 0.746 121.970 121.223 0.001 0.000 2.109 1006 L HA 0.061 4.401 4.340 0.000 0.000 0.207 1006 L C 2.063 178.934 176.870 0.001 0.000 1.086 1006 L CA 1.166 56.007 54.840 0.001 0.000 0.760 1006 L CB -0.421 41.639 42.059 0.001 0.000 0.910 1006 L HN 0.053 nan 8.230 nan 0.000 0.437 1007 A N -0.581 122.239 122.820 0.001 0.000 1.929 1007 A HA 0.030 4.350 4.320 0.000 0.000 0.216 1007 A C 2.317 179.902 177.584 0.001 0.000 1.176 1007 A CA 1.180 53.218 52.037 0.001 0.000 0.628 1007 A CB -1.499 17.502 19.000 0.001 0.000 0.816 1007 A HN 0.498 nan 8.150 nan 0.000 0.444 1008 G N -0.715 108.086 108.800 0.001 0.000 2.446 1008 G HA2 -0.325 3.636 3.960 0.000 0.000 0.217 1008 G HA3 -0.325 3.636 3.960 0.000 0.000 0.217 1008 G C 1.632 176.533 174.900 0.002 0.000 1.168 1008 G CA 1.145 46.245 45.100 0.001 0.000 0.771 1008 G HN 0.598 nan 8.290 nan 0.000 0.551 1009 Q N -0.288 119.513 119.800 0.002 0.000 2.124 1009 Q HA -0.084 4.257 4.340 0.000 0.000 0.202 1009 Q C 2.735 178.736 176.000 0.002 0.000 0.977 1009 Q CA 1.421 57.225 55.803 0.002 0.000 0.850 1009 Q CB -0.096 28.643 28.738 0.002 0.000 0.901 1009 Q HN 0.379 nan 8.270 nan 0.000 0.429 1010 V N 1.413 121.328 119.914 0.002 0.000 2.453 1010 V HA -0.209 3.911 4.120 0.000 0.000 0.247 1010 V C 1.865 177.960 176.094 0.002 0.000 1.048 1010 V CA 1.604 63.905 62.300 0.002 0.000 1.049 1010 V CB -0.543 31.281 31.823 0.002 0.000 0.672 1010 V HN 0.394 nan 8.190 nan 0.000 0.457 1011 N N 0.887 119.588 118.700 0.002 0.000 2.188 1011 N HA -0.114 4.627 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 1.298 54.349 53.050 0.002 0.000 0.858 1011 N CB -0.466 38.022 38.487 0.001 0.000 0.989 1011 N HN 0.474 nan 8.380 nan 0.000 0.426 1012 N N 0.662 119.363 118.700 0.002 0.000 2.244 1012 N HA -0.074 4.666 4.740 0.000 0.000 0.183 1012 N C 1.562 177.074 175.510 0.003 0.000 1.016 1012 N CA 0.280 53.332 53.050 0.002 0.000 0.866 1012 N CB -0.297 38.192 38.487 0.002 0.000 0.980 1012 N HN 0.133 nan 8.380 nan 0.000 0.430 1013 L N 1.008 122.232 121.223 0.003 0.000 2.156 1013 L HA 0.003 4.343 4.340 0.000 0.000 0.208 1013 L C 1.995 178.867 176.870 0.004 0.000 1.095 1013 L CA 1.481 56.323 54.840 0.003 0.000 0.770 1013 L CB -0.622 41.439 42.059 0.003 0.000 0.914 1013 L HN 0.017 nan 8.230 nan 0.000 0.439 1014 E N -0.489 119.713 120.200 0.003 0.000 2.070 1014 E HA -0.179 4.171 4.350 0.000 0.000 0.197 1014 E C 2.116 178.718 176.600 0.003 0.000 1.004 1014 E CA 1.662 58.064 56.400 0.003 0.000 0.805 1014 E CB -0.723 28.978 29.700 0.002 0.000 0.744 1014 E HN 0.501 nan 8.360 nan 0.000 0.451 1015 G N 0.190 108.992 108.800 0.003 0.000 2.421 1015 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 1015 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 1015 G C 1.540 176.443 174.900 0.005 0.000 1.143 1015 G CA 0.779 45.881 45.100 0.004 0.000 0.784 1015 G HN 0.220 nan 8.290 nan 0.000 0.541 1016 K N 0.176 120.579 120.400 0.005 0.000 2.103 1016 K HA 0.013 4.333 4.320 0.000 0.000 0.204 1016 K C 2.529 179.134 176.600 0.007 0.000 1.052 1016 K CA 0.846 57.136 56.287 0.006 0.000 0.945 1016 K CB -0.149 32.354 32.500 0.005 0.000 0.722 1016 K HN 0.168 nan 8.250 nan 0.000 0.443 1017 V N 2.124 122.042 119.914 0.006 0.000 2.332 1017 V HA -0.263 3.857 4.120 0.000 0.000 0.248 1017 V C 1.855 177.954 176.094 0.009 0.000 1.055 1017 V CA 1.941 64.246 62.300 0.008 0.000 1.038 1017 V CB -0.675 31.152 31.823 0.007 0.000 0.651 1017 V HN 0.391 nan 8.190 nan 0.000 0.450 1018 N N 0.012 118.717 118.700 0.007 0.000 2.166 1018 N HA -0.167 4.573 4.740 0.000 0.000 0.186 1018 N C 1.809 177.325 175.510 0.010 0.000 1.019 1018 N CA 1.383 54.437 53.050 0.008 0.000 0.856 1018 N CB -0.307 38.183 38.487 0.005 0.000 0.993 1018 N HN 0.498 nan 8.380 nan 0.000 0.426 1019 K N 0.478 120.883 120.400 0.010 0.000 2.025 1019 K HA -0.027 4.293 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 0.799 57.092 56.287 0.011 0.000 0.933 1019 K CB -0.089 32.416 32.500 0.009 0.000 0.714 1019 K HN -0.095 nan 8.250 nan 0.000 0.438 1020 V N 0.930 120.852 119.914 0.013 0.000 2.332 1020 V HA -0.237 3.884 4.120 0.000 0.000 0.248 1020 V C 2.384 178.491 176.094 0.022 0.000 1.055 1020 V CA 2.231 64.540 62.300 0.016 0.000 1.038 1020 V CB -0.964 30.866 31.823 0.013 0.000 0.651 1020 V HN 0.643 nan 8.190 nan 0.000 0.450 1021 G N -0.503 108.310 108.800 0.022 0.000 2.446 1021 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 1021 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 1021 G C 1.657 176.581 174.900 0.039 0.000 1.168 1021 G CA 0.975 46.093 45.100 0.030 0.000 0.771 1021 G HN 0.478 nan 8.290 nan 0.000 0.551 1022 K N -0.147 120.271 120.400 0.030 0.000 2.063 1022 K HA -0.055 4.265 4.320 0.000 0.000 0.208 1022 K C 2.757 179.381 176.600 0.040 0.000 1.048 1022 K CA 0.907 57.214 56.287 0.033 0.000 0.928 1022 K CB -0.095 32.418 32.500 0.022 0.000 0.713 1022 K HN 0.033 nan 8.250 nan 0.000 0.442 1023 R N 0.408 120.926 120.500 0.031 0.000 2.092 1023 R HA -0.034 4.307 4.340 0.000 0.000 0.231 1023 R C 2.228 178.548 176.300 0.033 0.000 1.119 1023 R CA 1.298 57.415 56.100 0.028 0.000 0.970 1023 R CB -0.848 29.464 30.300 0.019 0.000 0.864 1023 R HN 0.235 nan 8.270 nan 0.000 0.440 1024 A N 1.783 124.628 122.820 0.040 0.000 1.858 1024 A HA -0.175 4.145 4.320 0.000 0.000 0.216 1024 A C 1.713 179.342 177.584 0.075 0.000 1.190 1024 A CA 1.788 53.853 52.037 0.046 0.000 0.617 1024 A CB -0.431 18.600 19.000 0.051 0.000 0.827 1024 A HN 0.167 nan 8.150 nan 0.000 0.443 1025 D N 0.171 120.649 120.400 0.130 0.000 2.123 1025 D HA -0.100 4.540 4.640 0.000 0.000 0.196 1025 D C 2.208 178.618 176.300 0.183 0.000 0.992 1025 D CA 1.606 55.758 54.000 0.254 0.000 0.833 1025 D CB -0.489 40.431 40.800 0.200 0.000 0.954 1025 D HN 0.437 nan 8.370 nan 0.000 0.455 1026 A N 0.860 123.738 122.820 0.097 0.000 1.902 1026 A HA -0.023 4.297 4.320 0.000 0.000 0.217 1026 A C 2.408 180.009 177.584 0.028 0.000 1.181 1026 A CA 2.116 54.189 52.037 0.061 0.000 0.623 1026 A CB -1.095 17.930 19.000 0.041 0.000 0.818 1026 A HN 0.305 nan 8.150 nan 0.000 0.443 1027 G N -1.054 107.753 108.800 0.011 0.000 2.421 1027 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 1027 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 1027 G C 1.592 176.459 174.900 -0.055 0.000 1.171 1027 G CA 1.683 46.773 45.100 -0.016 0.000 0.775 1027 G HN 0.418 nan 8.290 nan 0.000 0.543 1028 T N 1.721 116.213 114.554 -0.104 0.000 2.684 1028 T HA -0.051 4.299 4.350 0.000 0.000 0.267 1028 T C 2.825 177.401 174.700 -0.206 0.000 1.036 1028 T CA 1.723 63.673 62.100 -0.251 0.000 1.148 1028 T CB -0.488 68.037 68.868 -0.572 0.000 0.863 1028 T HN 0.395 nan 8.240 nan 0.000 0.436 1029 A N 1.292 124.064 122.820 -0.079 0.000 1.892 1029 A HA -0.173 4.148 4.320 0.000 0.000 0.218 1029 A C 2.634 180.211 177.584 -0.010 0.000 1.188 1029 A CA 2.302 54.346 52.037 0.011 0.000 0.631 1029 A CB -1.113 17.939 19.000 0.086 0.000 0.822 1029 A HN 0.447 nan 8.150 nan 0.000 0.447 1030 S N -0.519 115.172 115.700 -0.014 0.000 2.359 1030 S HA -0.105 4.365 4.470 0.000 0.000 0.224 1030 S C 2.307 176.891 174.600 -0.026 0.000 1.035 1030 S CA 1.448 59.640 58.200 -0.014 0.000 1.018 1030 S CB -0.508 62.685 63.200 -0.012 0.000 0.876 1030 S HN 0.847 nan 8.310 nan 0.000 0.448 1031 A N 0.965 123.757 122.820 -0.047 0.000 1.969 1031 A HA 0.060 4.380 4.320 0.000 0.000 0.218 1031 A C 2.088 179.641 177.584 -0.051 0.000 1.169 1031 A CA 0.956 52.962 52.037 -0.051 0.000 0.635 1031 A CB -0.610 18.349 19.000 -0.068 0.000 0.810 1031 A HN 0.461 nan 8.150 nan 0.000 0.445 1032 L N -0.867 120.318 121.223 -0.064 0.000 2.083 1032 L HA -0.193 4.147 4.340 0.000 0.000 0.209 1032 L C 3.082 179.942 176.870 -0.017 0.000 1.083 1032 L CA 1.030 55.843 54.840 -0.045 0.000 0.752 1032 L CB -0.516 41.517 42.059 -0.044 0.000 0.899 1032 L HN 0.449 nan 8.230 nan 0.000 0.433 1033 A N 0.000 122.813 122.820 -0.011 0.000 1.873 1033 A HA -0.124 4.196 4.320 0.000 0.000 0.215 1033 A C 2.522 180.103 177.584 -0.005 0.000 1.186 1033 A CA 1.591 53.626 52.037 -0.002 0.000 0.616 1033 A CB -0.684 18.317 19.000 0.002 0.000 0.823 1033 A HN 0.379 nan 8.150 nan 0.000 0.442 1034 A N 0.317 123.132 122.820 -0.010 0.000 1.933 1034 A HA -0.081 4.239 4.320 0.000 0.000 0.218 1034 A C 2.463 180.041 177.584 -0.009 0.000 1.175 1034 A CA 2.219 54.251 52.037 -0.008 0.000 0.628 1034 A CB -0.945 18.049 19.000 -0.011 0.000 0.814 1034 A HN 1.051 nan 8.150 nan 0.000 0.444 1035 S N -1.248 114.444 115.700 -0.013 0.000 2.447 1035 S HA -0.126 4.344 4.470 0.000 0.000 0.233 1035 S C 1.473 176.068 174.600 -0.008 0.000 1.006 1035 S CA 1.292 59.485 58.200 -0.012 0.000 0.957 1035 S CB -0.180 63.009 63.200 -0.018 0.000 0.773 1035 S HN 0.497 nan 8.310 nan 0.000 0.507 1036 Q N 0.526 120.323 119.800 -0.005 0.000 2.282 1036 Q HA 0.421 4.761 4.340 0.000 0.000 0.206 1036 Q C -0.120 175.880 176.000 -0.001 0.000 0.878 1036 Q CA -0.069 55.733 55.803 -0.002 0.000 0.944 1036 Q CB 0.015 28.753 28.738 0.001 0.000 1.100 1036 Q HN 0.575 nan 8.270 nan 0.000 0.509 1037 L N 3.185 124.407 121.223 -0.002 0.000 2.477 1037 L HA 0.101 4.441 4.340 0.000 0.000 0.272 1037 L C -1.886 174.984 176.870 -0.001 0.000 1.157 1037 L CA -1.303 53.537 54.840 -0.001 0.000 0.889 1037 L CB -0.060 41.998 42.059 -0.000 0.000 1.158 1037 L HN -0.123 nan 8.230 nan 0.000 0.473 1038 P HA 0.032 nan 4.420 nan 0.000 0.269 1038 P C -0.989 176.310 177.300 -0.000 0.000 1.215 1038 P CA -0.302 62.798 63.100 -0.001 0.000 0.780 1038 P CB 0.520 32.219 31.700 -0.001 0.000 0.898 1039 Q N 1.466 121.265 119.800 -0.001 0.000 2.274 1039 Q HA 0.589 4.930 4.340 0.000 0.000 0.260 1039 Q C -0.717 175.283 176.000 -0.000 0.000 0.974 1039 Q CA -1.024 54.779 55.803 0.000 0.000 0.876 1039 Q CB 1.531 30.269 28.738 -0.000 0.000 1.297 1039 Q HN 0.548 nan 8.270 nan 0.000 0.446 1040 A N 1.685 124.506 122.820 0.002 0.000 2.520 1040 A HA 0.129 4.449 4.320 0.000 0.000 0.235 1040 A C 0.769 178.352 177.584 -0.001 0.000 1.065 1040 A CA 0.820 52.858 52.037 0.002 0.000 0.764 1040 A CB 0.077 19.079 19.000 0.005 0.000 1.002 1040 A HN 0.920 nan 8.150 nan 0.000 0.502 1041 T N -1.296 113.256 114.554 -0.003 0.000 3.004 1041 T HA 0.417 4.767 4.350 0.000 0.000 0.266 1041 T C 0.298 174.994 174.700 -0.006 0.000 0.986 1041 T CA 0.010 62.106 62.100 -0.007 0.000 0.902 1041 T CB -0.196 68.667 68.868 -0.009 0.000 1.118 1041 T HN 0.490 nan 8.240 nan 0.000 0.522 1042 M N 2.147 121.745 119.600 -0.002 0.000 2.364 1042 M HA 0.507 4.987 4.480 0.000 0.000 0.334 1042 M C -2.882 173.420 176.300 0.003 0.000 1.107 1042 M CA -2.358 52.942 55.300 -0.001 0.000 0.988 1042 M CB 1.929 34.529 32.600 -0.001 0.000 1.673 1042 M HN -0.223 nan 8.290 nan 0.000 0.441 1043 P HA 0.060 nan 4.420 nan 0.000 0.265 1043 P C 0.806 178.112 177.300 0.010 0.000 1.193 1043 P CA 0.978 64.084 63.100 0.009 0.000 0.765 1043 P CB 0.494 32.199 31.700 0.009 0.000 0.823 1044 G N 1.416 110.224 108.800 0.013 0.000 2.184 1044 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 1044 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 1044 G C 0.072 174.978 174.900 0.010 0.000 0.975 1044 G CA 0.010 45.118 45.100 0.013 0.000 0.642 1044 G HN 0.543 nan 8.290 nan 0.000 0.536 1045 K N 0.474 120.879 120.400 0.009 0.000 2.123 1045 K HA 0.640 4.960 4.320 0.000 0.000 0.259 1045 K C -0.246 176.359 176.600 0.008 0.000 0.960 1045 K CA -0.434 55.858 56.287 0.007 0.000 0.872 1045 K CB 1.618 34.121 32.500 0.005 0.000 1.079 1045 K HN 0.116 nan 8.250 nan 0.000 0.440 1046 S N 1.730 117.434 115.700 0.007 0.000 2.608 1046 S HA 0.500 4.970 4.470 0.000 0.000 0.291 1046 S C -0.637 173.966 174.600 0.005 0.000 1.146 1046 S CA -0.758 57.446 58.200 0.007 0.000 1.043 1046 S CB 1.131 64.335 63.200 0.007 0.000 1.037 1046 S HN 0.556 nan 8.310 nan 0.000 0.520 1047 M N 3.204 122.807 119.600 0.005 0.000 2.464 1047 M HA 0.625 5.105 4.480 0.000 0.000 0.308 1047 M C -1.423 174.879 176.300 0.004 0.000 1.127 1047 M CA -0.852 54.451 55.300 0.004 0.000 0.913 1047 M CB 1.435 34.037 32.600 0.003 0.000 1.689 1047 M HN 0.522 nan 8.290 nan 0.000 0.445 1048 V N 1.822 121.738 119.914 0.003 0.000 2.513 1048 V HA 1.049 5.170 4.120 0.000 0.000 0.299 1048 V C -0.673 175.423 176.094 0.003 0.000 1.035 1048 V CA -0.404 61.898 62.300 0.003 0.000 0.889 1048 V CB 0.846 32.671 31.823 0.003 0.000 0.988 1048 V HN 0.991 nan 8.190 nan 0.000 0.440 1049 A N 4.840 127.662 122.820 0.003 0.000 2.498 1049 A HA 0.953 5.274 4.320 0.000 0.000 0.298 1049 A C -1.098 176.488 177.584 0.003 0.000 1.075 1049 A CA -0.736 51.303 52.037 0.002 0.000 0.714 1049 A CB 1.861 20.862 19.000 0.002 0.000 1.299 1049 A HN 1.417 nan 8.150 nan 0.000 0.407 1050 I N 0.201 120.772 120.570 0.003 0.000 2.769 1050 I HA 0.789 4.959 4.170 0.000 0.000 0.298 1050 I C -0.456 175.663 176.117 0.003 0.000 1.128 1050 I CA -0.470 60.831 61.300 0.003 0.000 1.031 1050 I CB 2.072 40.074 38.000 0.003 0.000 1.235 1050 I HN 1.062 nan 8.210 nan 0.000 0.423 1051 A N 4.218 127.040 122.820 0.004 0.000 2.572 1051 A HA 0.908 5.228 4.320 0.000 0.000 0.295 1051 A C -0.973 176.615 177.584 0.007 0.000 1.072 1051 A CA -0.265 51.775 52.037 0.005 0.000 0.691 1051 A CB 1.659 20.661 19.000 0.003 0.000 1.291 1051 A HN 0.895 nan 8.150 nan 0.000 0.404 1052 G N -0.165 108.640 108.800 0.009 0.000 2.533 1052 G HA2 0.799 4.759 3.960 0.000 0.000 0.304 1052 G HA3 0.799 4.759 3.960 0.000 0.000 0.304 1052 G C -0.480 174.431 174.900 0.017 0.000 1.263 1052 G CA 0.097 45.205 45.100 0.013 0.000 0.964 1052 G HN 1.928 nan 8.290 nan 0.000 0.479 1053 S N -1.400 114.315 115.700 0.024 0.000 2.625 1053 S HA 0.827 5.297 4.470 0.000 0.000 0.271 1053 S C -1.058 173.572 174.600 0.051 0.000 1.161 1053 S CA -0.550 57.672 58.200 0.037 0.000 0.820 1053 S CB 1.825 65.046 63.200 0.036 0.000 1.137 1053 S HN 1.465 nan 8.310 nan 0.000 0.470 1054 S N 0.471 116.216 115.700 0.074 0.000 2.619 1054 S HA 0.668 5.138 4.470 0.000 0.000 0.280 1054 S C -2.212 172.482 174.600 0.156 0.000 1.150 1054 S CA -0.473 57.776 58.200 0.083 0.000 0.978 1054 S CB 1.081 64.308 63.200 0.045 0.000 1.041 1054 S HN 0.990 nan 8.310 nan 0.000 0.485 1055 Y N 4.296 124.596 120.300 0.001 0.000 2.315 1055 Y HA 0.360 4.910 4.550 0.000 0.000 0.324 1055 Y C -0.209 175.692 175.900 0.001 0.000 1.062 1055 Y CA -0.339 57.761 58.100 0.001 0.000 1.159 1055 Y CB 1.038 39.498 38.460 0.001 0.000 1.145 1055 Y HN 0.771 nan 8.280 nan 0.000 0.442 1056 Q N 4.293 123.842 119.800 -0.418 0.000 2.468 1056 Q HA -0.216 4.125 4.340 0.000 0.000 0.289 1056 Q C 1.052 176.977 176.000 -0.125 0.000 1.299 1056 Q CA 1.591 57.188 55.803 -0.343 0.000 0.838 1056 Q CB -1.651 26.791 28.738 -0.494 0.000 1.195 1056 Q HN 1.565 nan 8.270 nan 0.000 0.456 1057 G N -1.273 107.483 108.800 -0.073 0.000 2.179 1057 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 1057 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 1057 G C 0.055 174.957 174.900 0.003 0.000 0.977 1057 G CA 0.594 45.677 45.100 -0.029 0.000 0.641 1057 G HN 0.308 nan 8.290 nan 0.000 0.533 1058 Q N 0.223 120.040 119.800 0.028 0.000 2.301 1058 Q HA 0.591 4.932 4.340 0.000 0.000 0.267 1058 Q C -0.435 175.603 176.000 0.063 0.000 1.035 1058 Q CA -0.712 55.122 55.803 0.052 0.000 0.856 1058 Q CB 1.489 30.274 28.738 0.078 0.000 1.337 1058 Q HN 0.309 nan 8.270 nan 0.000 0.450 1059 N N -0.315 118.413 118.700 0.047 0.000 2.384 1059 N HA 0.696 5.436 4.740 0.000 0.000 0.301 1059 N C -0.534 175.000 175.510 0.039 0.000 1.133 1059 N CA -0.371 52.705 53.050 0.043 0.000 0.853 1059 N CB 1.903 40.407 38.487 0.028 0.000 1.241 1059 N HN 0.673 nan 8.380 nan 0.000 0.502 1060 G N -0.269 108.552 108.800 0.035 0.000 2.498 1060 G HA2 0.681 4.641 3.960 0.000 0.000 0.312 1060 G HA3 0.681 4.641 3.960 0.000 0.000 0.312 1060 G C -1.566 173.344 174.900 0.016 0.000 1.230 1060 G CA -0.259 44.855 45.100 0.023 0.000 0.968 1060 G HN 0.397 nan 8.290 nan 0.000 0.481 1061 L N 0.764 121.994 121.223 0.011 0.000 2.464 1061 L HA 0.848 5.189 4.340 0.000 0.000 0.266 1061 L C -0.398 176.475 176.870 0.005 0.000 0.965 1061 L CA -0.552 54.293 54.840 0.008 0.000 0.833 1061 L CB 1.872 43.936 42.059 0.008 0.000 1.296 1061 L HN 0.945 nan 8.230 nan 0.000 0.405 1062 A N 5.620 128.442 122.820 0.004 0.000 2.414 1062 A HA 0.914 5.234 4.320 0.000 0.000 0.306 1062 A C -1.240 176.346 177.584 0.002 0.000 1.054 1062 A CA -0.517 51.521 52.037 0.002 0.000 0.724 1062 A CB 1.203 20.203 19.000 -0.000 0.000 1.267 1062 A HN 0.644 nan 8.150 nan 0.000 0.418 1063 I N 0.914 121.485 120.570 0.002 0.000 2.509 1063 I HA 0.764 4.934 4.170 0.000 0.000 0.293 1063 I C 0.404 176.522 176.117 0.002 0.000 1.020 1063 I CA -0.818 60.483 61.300 0.002 0.000 1.088 1063 I CB 2.428 40.430 38.000 0.003 0.000 1.267 1063 I HN 0.713 nan 8.210 nan 0.000 0.430 1064 G N 3.883 112.685 108.800 0.003 0.000 2.667 1064 G HA2 0.690 4.651 3.960 0.000 0.000 0.298 1064 G HA3 0.690 4.651 3.960 0.000 0.000 0.298 1064 G C -1.065 173.837 174.900 0.004 0.000 1.377 1064 G CA -0.690 44.412 45.100 0.003 0.000 0.964 1064 G HN 0.609 nan 8.290 nan 0.000 0.493 1065 V N -0.630 119.287 119.914 0.005 0.000 2.815 1065 V HA 0.968 5.089 4.120 0.000 0.000 0.314 1065 V C 0.013 176.111 176.094 0.007 0.000 1.064 1065 V CA -0.693 61.610 62.300 0.005 0.000 0.952 1065 V CB 1.302 33.128 31.823 0.006 0.000 1.020 1065 V HN 1.327 nan 8.190 nan 0.000 0.439 1066 S N 2.457 118.161 115.700 0.007 0.000 2.607 1066 S HA 0.886 5.356 4.470 0.000 0.000 0.273 1066 S C -0.850 173.756 174.600 0.010 0.000 1.148 1066 S CA -0.985 57.220 58.200 0.009 0.000 0.833 1066 S CB 2.480 65.685 63.200 0.008 0.000 1.130 1066 S HN 1.206 nan 8.310 nan 0.000 0.470 1067 R N 0.596 121.104 120.500 0.014 0.000 2.594 1067 R HA 0.545 4.885 4.340 0.000 0.000 0.265 1067 R C -1.880 174.432 176.300 0.020 0.000 1.070 1067 R CA -0.648 55.461 56.100 0.015 0.000 0.909 1067 R CB 1.221 31.530 30.300 0.015 0.000 1.243 1067 R HN 0.841 nan 8.270 nan 0.000 0.455 1068 I N 3.131 123.712 120.570 0.019 0.000 2.412 1068 I HA 0.234 4.405 4.170 0.000 0.000 0.296 1068 I C 0.763 176.896 176.117 0.027 0.000 0.987 1068 I CA -0.837 60.477 61.300 0.024 0.000 1.180 1068 I CB 1.940 39.950 38.000 0.017 0.000 1.340 1068 I HN 0.721 nan 8.210 nan 0.000 0.455 1069 S N 2.849 118.571 115.700 0.037 0.000 2.569 1069 S HA 0.002 4.472 4.470 0.000 0.000 0.274 1069 S C 0.670 175.289 174.600 0.032 0.000 1.353 1069 S CA -0.410 57.813 58.200 0.038 0.000 1.023 1069 S CB 0.907 64.139 63.200 0.053 0.000 0.876 1069 S HN 0.586 nan 8.310 nan 0.000 0.540 1070 D N 1.751 122.168 120.400 0.028 0.000 2.158 1070 D HA -0.154 4.486 4.640 0.000 0.000 0.197 1070 D C 1.621 177.936 176.300 0.025 0.000 0.995 1070 D CA 1.807 55.821 54.000 0.023 0.000 0.846 1070 D CB -0.477 40.335 40.800 0.020 0.000 0.941 1070 D HN 0.862 nan 8.370 nan 0.000 0.456 1071 N N -0.441 118.279 118.700 0.034 0.000 2.398 1071 N HA 0.030 4.771 4.740 0.000 0.000 0.188 1071 N C 1.375 176.908 175.510 0.039 0.000 1.122 1071 N CA 1.061 54.134 53.050 0.039 0.000 0.866 1071 N CB 0.132 38.649 38.487 0.050 0.000 0.970 1071 N HN 0.182 nan 8.380 nan 0.000 0.462 1072 G N 0.451 109.272 108.800 0.035 0.000 2.184 1072 G HA2 -0.375 3.585 3.960 0.000 0.000 0.264 1072 G HA3 -0.375 3.585 3.960 0.000 0.000 0.264 1072 G C 0.982 175.899 174.900 0.029 0.000 0.975 1072 G CA 0.688 45.803 45.100 0.024 0.000 0.642 1072 G HN 0.496 nan 8.290 nan 0.000 0.536 1073 K N -0.718 119.722 120.400 0.067 0.000 2.186 1073 K HA 0.313 4.634 4.320 0.000 0.000 0.202 1073 K C 0.707 177.401 176.600 0.157 0.000 1.052 1073 K CA 1.098 57.442 56.287 0.094 0.000 0.965 1073 K CB 0.550 33.190 32.500 0.233 0.000 0.746 1073 K HN 0.310 nan 8.250 nan 0.000 0.457 1074 V N 2.432 122.437 119.914 0.151 0.000 2.540 1074 V HA 0.374 4.494 4.120 0.000 0.000 0.302 1074 V C -0.530 175.617 176.094 0.088 0.000 1.035 1074 V CA -0.753 61.640 62.300 0.155 0.000 0.873 1074 V CB 1.826 33.738 31.823 0.148 0.000 0.992 1074 V HN 0.071 nan 8.190 nan 0.000 0.428 1075 I N 5.909 126.527 120.570 0.079 0.000 2.465 1075 I HA 0.589 4.760 4.170 0.000 0.000 0.291 1075 I C -0.455 175.691 176.117 0.048 0.000 1.014 1075 I CA -0.651 60.679 61.300 0.050 0.000 1.093 1075 I CB 1.956 39.977 38.000 0.035 0.000 1.267 1075 I HN 0.588 nan 8.210 nan 0.000 0.431 1076 I N 2.851 123.442 120.570 0.035 0.000 2.603 1076 I HA 0.708 4.878 4.170 0.000 0.000 0.300 1076 I C -0.771 175.359 176.117 0.021 0.000 1.017 1076 I CA -0.772 60.546 61.300 0.029 0.000 1.098 1076 I CB 1.922 39.937 38.000 0.025 0.000 1.279 1076 I HN 0.546 nan 8.210 nan 0.000 0.437 1077 R N 5.124 125.634 120.500 0.018 0.000 2.621 1077 R HA 0.794 5.135 4.340 0.000 0.000 0.284 1077 R C -1.694 174.612 176.300 0.011 0.000 0.998 1077 R CA -0.824 55.284 56.100 0.013 0.000 0.895 1077 R CB 2.595 32.902 30.300 0.011 0.000 1.195 1077 R HN 0.586 nan 8.270 nan 0.000 0.450 1078 L N 0.753 121.981 121.223 0.008 0.000 2.431 1078 L HA 0.593 4.934 4.340 0.000 0.000 0.266 1078 L C -0.567 176.305 176.870 0.005 0.000 0.978 1078 L CA -0.526 54.318 54.840 0.006 0.000 0.822 1078 L CB 2.403 44.466 42.059 0.007 0.000 1.310 1078 L HN 0.561 nan 8.230 nan 0.000 0.409 1079 S N 0.695 116.397 115.700 0.003 0.000 2.536 1079 S HA 0.881 5.351 4.470 0.000 0.000 0.271 1079 S C -0.891 173.710 174.600 0.001 0.000 1.134 1079 S CA -0.343 57.858 58.200 0.002 0.000 0.897 1079 S CB 1.821 65.021 63.200 0.000 0.000 1.094 1079 S HN 0.810 nan 8.310 nan 0.000 0.473 1080 G N 1.809 110.609 108.800 0.001 0.000 2.495 1080 G HA2 0.677 4.637 3.960 0.000 0.000 0.318 1080 G HA3 0.677 4.637 3.960 0.000 0.000 0.318 1080 G C -0.599 174.301 174.900 0.001 0.000 1.257 1080 G CA -0.505 44.596 45.100 0.001 0.000 0.962 1080 G HN 0.947 nan 8.290 nan 0.000 0.483 1081 T N -1.707 112.847 114.554 0.000 0.000 2.906 1081 T HA 0.808 5.158 4.350 0.000 0.000 0.295 1081 T C -0.352 174.349 174.700 0.001 0.000 1.061 1081 T CA -0.722 61.378 62.100 -0.000 0.000 1.000 1081 T CB 2.363 71.229 68.868 -0.003 0.000 1.103 1081 T HN 0.688 nan 8.240 nan 0.000 0.486 1082 T N 0.655 115.211 114.554 0.003 0.000 2.716 1082 T HA 0.795 5.145 4.350 0.000 0.000 0.286 1082 T C -1.549 173.156 174.700 0.008 0.000 1.052 1082 T CA -0.572 61.531 62.100 0.005 0.000 1.024 1082 T CB 1.403 70.274 68.868 0.006 0.000 1.349 1082 T HN 1.158 nan 8.240 nan 0.000 0.525 1083 N N -1.333 117.373 118.700 0.010 0.000 3.277 1083 N HA 0.270 5.010 4.740 0.000 0.000 0.278 1083 N C 0.376 175.895 175.510 0.016 0.000 1.544 1083 N CA -0.114 52.945 53.050 0.015 0.000 0.869 1083 N CB 0.359 38.857 38.487 0.019 0.000 1.584 1083 N HN 0.405 nan 8.380 nan 0.000 0.564 1084 S N -1.822 113.890 115.700 0.020 0.000 2.555 1084 S HA -0.058 4.412 4.470 0.000 0.000 0.230 1084 S C 0.655 175.264 174.600 0.016 0.000 0.978 1084 S CA 0.449 58.660 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 0.521 nan 8.310 nan 0.000 0.533 1085 Q N 0.736 120.546 119.800 0.017 0.000 2.360 1085 Q HA 0.255 4.595 4.340 0.000 0.000 0.202 1085 Q C 1.363 177.369 176.000 0.011 0.000 0.915 1085 Q CA 0.575 56.386 55.803 0.015 0.000 0.943 1085 Q CB -0.031 28.717 28.738 0.017 0.000 1.064 1085 Q HN 0.754 nan 8.270 nan 0.000 0.511 1086 G N 1.738 110.544 108.800 0.010 0.000 2.160 1086 G HA2 -0.228 3.732 3.960 0.000 0.000 0.251 1086 G HA3 -0.228 3.732 3.960 0.000 0.000 0.251 1086 G C -0.136 174.768 174.900 0.007 0.000 1.008 1086 G CA 0.156 45.261 45.100 0.008 0.000 0.724 1086 G HN 0.053 nan 8.290 nan 0.000 0.514 1087 K N 1.575 121.979 120.400 0.008 0.000 2.234 1087 K HA 0.538 4.858 4.320 0.000 0.000 0.277 1087 K C 0.697 177.300 176.600 0.004 0.000 1.038 1087 K CA 0.147 56.438 56.287 0.006 0.000 0.888 1087 K CB 1.324 33.828 32.500 0.006 0.000 1.091 1087 K HN 0.512 nan 8.250 nan 0.000 0.467 1088 T N -0.913 113.643 114.554 0.003 0.000 2.907 1088 T HA 0.756 5.106 4.350 0.000 0.000 0.284 1088 T C 0.425 175.125 174.700 0.000 0.000 1.004 1088 T CA -0.839 61.263 62.100 0.002 0.000 1.063 1088 T CB 1.804 70.674 68.868 0.002 0.000 0.992 1088 T HN 0.477 nan 8.240 nan 0.000 0.483 1089 G N 0.410 109.209 108.800 -0.001 0.000 2.574 1089 G HA2 0.683 4.644 3.960 0.000 0.000 0.299 1089 G HA3 0.683 4.644 3.960 0.000 0.000 0.299 1089 G C -1.014 173.886 174.900 -0.001 0.000 1.298 1089 G CA -0.815 44.283 45.100 -0.002 0.000 0.952 1089 G HN 1.386 nan 8.290 nan 0.000 0.477 1090 V N -2.229 117.684 119.914 -0.001 0.000 2.841 1090 V HA 0.973 5.094 4.120 0.000 0.000 0.310 1090 V C -0.111 175.983 176.094 -0.001 0.000 1.090 1090 V CA -0.895 61.405 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 1.837 nan 8.190 nan 0.000 0.425 1091 A N 2.241 125.061 122.820 0.000 0.000 2.574 1091 A HA 1.076 5.396 4.320 0.000 0.000 0.297 1091 A C -0.538 177.048 177.584 0.003 0.000 1.062 1091 A CA -0.205 51.832 52.037 0.001 0.000 0.686 1091 A CB 1.909 20.908 19.000 -0.001 0.000 1.285 1091 A HN 2.569 nan 8.150 nan 0.000 0.403 1092 A N 0.340 123.163 122.820 0.005 0.000 2.488 1092 A HA 0.908 5.228 4.320 0.000 0.000 0.298 1092 A C -0.189 177.402 177.584 0.011 0.000 1.044 1092 A CA 0.056 52.097 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 2.297 nan 8.150 nan 0.000 0.402 1093 G N -0.667 108.141 108.800 0.014 0.000 2.619 1093 G HA2 0.726 4.687 3.960 0.000 0.000 0.296 1093 G HA3 0.726 4.687 3.960 0.000 0.000 0.296 1093 G C -1.673 173.243 174.900 0.027 0.000 1.334 1093 G CA -0.533 44.579 45.100 0.020 0.000 0.934 1093 G HN 1.760 nan 8.290 nan 0.000 0.476 1094 V N -0.020 119.916 119.914 0.036 0.000 2.808 1094 V HA 0.927 5.047 4.120 0.000 0.000 0.308 1094 V C 0.002 176.140 176.094 0.072 0.000 1.099 1094 V CA 0.309 62.639 62.300 0.049 0.000 0.920 1094 V CB 1.823 33.672 31.823 0.043 0.000 1.014 1094 V HN 1.422 nan 8.190 nan 0.000 0.425 1095 G N 4.023 112.879 108.800 0.093 0.000 2.574 1095 G HA2 0.646 4.606 3.960 0.000 0.000 0.299 1095 G HA3 0.646 4.606 3.960 0.000 0.000 0.299 1095 G C -2.325 172.702 174.900 0.212 0.000 1.298 1095 G CA -0.685 44.495 45.100 0.134 0.000 0.952 1095 G HN 1.003 nan 8.290 nan 0.000 0.477 1096 Y N 0.870 121.240 120.300 0.115 0.000 2.361 1096 Y HA 0.579 5.129 4.550 0.000 0.000 0.337 1096 Y C -0.215 175.844 175.900 0.264 0.000 0.965 1096 Y CA -0.985 57.209 58.100 0.156 0.000 1.091 1096 Y CB 1.841 40.383 38.460 0.137 0.000 1.182 1096 Y HN 0.702 nan 8.280 nan 0.000 0.450 1097 Q N 5.622 125.229 119.800 -0.323 0.000 2.342 1097 Q HA 0.695 5.035 4.340 0.000 0.000 0.267 1097 Q C -1.511 174.260 176.000 -0.382 0.000 1.038 1097 Q CA -0.763 54.862 55.803 -0.297 0.000 0.832 1097 Q CB 2.594 31.211 28.738 -0.202 0.000 1.323 1097 Q HN 0.791 nan 8.270 nan 0.000 0.448 1098 W N 0.000 121.042 121.300 -0.429 0.000 2.388 1098 W HA 0.000 4.660 4.660 0.000 0.000 0.303 1098 W CA 0.000 57.168 57.345 -0.295 0.000 1.226 1098 W CB 0.000 29.309 29.460 -0.252 0.000 1.126 1098 W HN 0.000 nan 8.180 nan 0.000 0.535