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 2gr8_1_A DATA FIRST_RESID 1021 DATA SEQUENCE SKRADAGTAS ALAASQLPQA TMPGKSMVAI AGSSYQGQNG LAIGVSRISD DATA SEQUENCE NGKVIIRLSG TTNSQGKTGV AAGVGYQW 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 1021 S HA 0.000 nan 4.470 nan 0.000 0.000 1021 S C 0.000 174.621 174.600 0.035 0.000 0.000 1021 S CA 0.000 58.216 58.200 0.026 0.000 0.000 1021 S CB 0.000 63.210 63.200 0.017 0.000 0.000 1022 K N 1.369 121.785 120.400 0.026 0.000 2.097 1022 K HA 0.004 4.321 4.320 -0.006 0.000 0.205 1022 K C 2.623 179.245 176.600 0.037 0.000 1.050 1022 K CA 1.472 57.777 56.287 0.029 0.000 0.938 1022 K CB -0.268 32.243 32.500 0.018 0.000 0.718 1022 K HN 0.429 nan 8.250 nan 0.000 0.442 1023 R N 1.093 121.611 120.500 0.030 0.000 2.075 1023 R HA 0.067 4.404 4.340 -0.006 0.000 0.232 1023 R C 2.279 178.600 176.300 0.034 0.000 1.126 1023 R CA 1.551 57.667 56.100 0.028 0.000 0.963 1023 R CB -1.372 28.940 30.300 0.020 0.000 0.858 1023 R HN 0.332 nan 8.270 nan 0.000 0.435 1024 A N 1.601 124.446 122.820 0.041 0.000 1.898 1024 A HA -0.118 4.199 4.320 -0.006 0.000 0.216 1024 A C 1.926 179.556 177.584 0.076 0.000 1.181 1024 A CA 1.537 53.602 52.037 0.047 0.000 0.620 1024 A CB -0.212 18.817 19.000 0.049 0.000 0.819 1024 A HN 0.518 nan 8.150 nan 0.000 0.442 1025 D N 0.104 120.578 120.400 0.123 0.000 2.178 1025 D HA 0.014 4.651 4.640 -0.006 0.000 0.202 1025 D C 2.134 178.544 176.300 0.185 0.000 0.974 1025 D CA 1.301 55.445 54.000 0.241 0.000 0.841 1025 D CB -0.325 40.608 40.800 0.221 0.000 0.953 1025 D HN 0.426 nan 8.370 nan 0.000 0.478 1026 A N 0.769 123.648 122.820 0.098 0.000 1.930 1026 A HA 0.032 4.348 4.320 -0.006 0.000 0.217 1026 A C 2.364 179.968 177.584 0.032 0.000 1.175 1026 A CA 1.836 53.912 52.037 0.064 0.000 0.627 1026 A CB -0.985 18.040 19.000 0.043 0.000 0.815 1026 A HN 0.286 nan 8.150 nan 0.000 0.443 1027 G N -0.863 107.948 108.800 0.019 0.000 2.446 1027 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.217 1027 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.217 1027 G C 1.582 176.456 174.900 -0.042 0.000 1.168 1027 G CA 1.679 46.775 45.100 -0.008 0.000 0.771 1027 G HN 0.412 nan 8.290 nan 0.000 0.551 1028 T N 1.693 116.201 114.554 -0.077 0.000 2.684 1028 T HA -0.051 4.296 4.350 -0.006 0.000 0.267 1028 T C 2.815 177.404 174.700 -0.184 0.000 1.036 1028 T CA 1.685 63.658 62.100 -0.211 0.000 1.148 1028 T CB -0.434 68.148 68.868 -0.476 0.000 0.863 1028 T HN 0.391 nan 8.240 nan 0.000 0.436 1029 A N 1.308 124.084 122.820 -0.073 0.000 1.908 1029 A HA -0.129 4.188 4.320 -0.006 0.000 0.218 1029 A C 2.622 180.196 177.584 -0.016 0.000 1.181 1029 A CA 2.111 54.146 52.037 -0.004 0.000 0.627 1029 A CB -0.952 18.091 19.000 0.073 0.000 0.818 1029 A HN 0.454 nan 8.150 nan 0.000 0.445 1030 S N -0.166 115.524 115.700 -0.016 0.000 2.359 1030 S HA -0.095 4.371 4.470 -0.006 0.000 0.224 1030 S C 2.293 176.878 174.600 -0.026 0.000 1.035 1030 S CA 1.364 59.555 58.200 -0.014 0.000 1.018 1030 S CB -0.498 62.696 63.200 -0.010 0.000 0.876 1030 S HN 0.825 nan 8.310 nan 0.000 0.448 1031 A N 1.039 123.832 122.820 -0.045 0.000 1.969 1031 A HA 0.083 4.400 4.320 -0.006 0.000 0.218 1031 A C 2.107 179.660 177.584 -0.053 0.000 1.169 1031 A CA 0.907 52.914 52.037 -0.050 0.000 0.635 1031 A CB -0.604 18.357 19.000 -0.064 0.000 0.810 1031 A HN 0.440 nan 8.150 nan 0.000 0.445 1032 L N -0.822 120.360 121.223 -0.069 0.000 2.046 1032 L HA -0.190 4.146 4.340 -0.006 0.000 0.208 1032 L C 3.112 179.967 176.870 -0.025 0.000 1.077 1032 L CA 1.026 55.833 54.840 -0.055 0.000 0.747 1032 L CB -0.509 41.512 42.059 -0.064 0.000 0.896 1032 L HN 0.447 nan 8.230 nan 0.000 0.432 1033 A N 0.046 122.856 122.820 -0.016 0.000 1.858 1033 A HA -0.195 4.122 4.320 -0.006 0.000 0.216 1033 A C 2.522 180.101 177.584 -0.009 0.000 1.190 1033 A CA 1.765 53.798 52.037 -0.006 0.000 0.617 1033 A CB -0.828 18.172 19.000 -0.001 0.000 0.827 1033 A HN 0.396 nan 8.150 nan 0.000 0.443 1034 A N 0.339 123.151 122.820 -0.013 0.000 1.978 1034 A HA -0.123 4.193 4.320 -0.006 0.000 0.220 1034 A C 2.450 180.027 177.584 -0.012 0.000 1.170 1034 A CA 2.397 54.427 52.037 -0.011 0.000 0.636 1034 A CB -0.999 17.994 19.000 -0.013 0.000 0.810 1034 A HN 1.109 nan 8.150 nan 0.000 0.448 1035 S N -1.430 114.260 115.700 -0.016 0.000 2.474 1035 S HA -0.093 4.373 4.470 -0.006 0.000 0.235 1035 S C 1.390 175.983 174.600 -0.011 0.000 0.997 1035 S CA 1.171 59.362 58.200 -0.015 0.000 0.949 1035 S CB -0.113 63.074 63.200 -0.021 0.000 0.766 1035 S HN 0.525 nan 8.310 nan 0.000 0.517 1036 Q N 0.482 120.277 119.800 -0.009 0.000 2.219 1036 Q HA 0.424 4.761 4.340 -0.006 0.000 0.209 1036 Q C -0.248 175.749 176.000 -0.005 0.000 0.854 1036 Q CA -0.080 55.719 55.803 -0.006 0.000 0.960 1036 Q CB 0.161 28.898 28.738 -0.003 0.000 1.116 1036 Q HN 0.556 nan 8.270 nan 0.000 0.500 1037 L N 3.485 124.705 121.223 -0.005 0.000 2.500 1037 L HA 0.111 4.448 4.340 -0.006 0.000 0.272 1037 L C -1.913 174.953 176.870 -0.006 0.000 1.149 1037 L CA -1.304 53.533 54.840 -0.005 0.000 0.897 1037 L CB -0.061 41.995 42.059 -0.004 0.000 1.178 1037 L HN -0.142 nan 8.230 nan 0.000 0.473 1038 P HA 0.040 nan 4.420 nan 0.000 0.269 1038 P C -0.976 176.319 177.300 -0.008 0.000 1.209 1038 P CA -0.301 62.795 63.100 -0.007 0.000 0.776 1038 P CB 0.563 32.259 31.700 -0.007 0.000 0.876 1039 Q N 1.718 121.512 119.800 -0.010 0.000 2.266 1039 Q HA 0.592 4.929 4.340 -0.006 0.000 0.261 1039 Q C -0.689 175.303 176.000 -0.014 0.000 0.985 1039 Q CA -1.028 54.768 55.803 -0.011 0.000 0.873 1039 Q CB 1.515 30.245 28.738 -0.013 0.000 1.306 1039 Q HN 0.548 nan 8.270 nan 0.000 0.447 1040 A N 1.708 124.519 122.820 -0.014 0.000 2.520 1040 A HA 0.148 4.465 4.320 -0.006 0.000 0.235 1040 A C 0.751 178.321 177.584 -0.022 0.000 1.065 1040 A CA 0.775 52.802 52.037 -0.016 0.000 0.764 1040 A CB 0.088 19.080 19.000 -0.015 0.000 1.002 1040 A HN 0.927 nan 8.150 nan 0.000 0.502 1041 T N -1.099 113.441 114.554 -0.024 0.000 2.975 1041 T HA 0.378 4.724 4.350 -0.006 0.000 0.261 1041 T C 0.381 175.061 174.700 -0.032 0.000 0.984 1041 T CA -0.008 62.074 62.100 -0.029 0.000 0.911 1041 T CB -0.122 68.730 68.868 -0.027 0.000 1.127 1041 T HN 0.494 nan 8.240 nan 0.000 0.514 1042 M N 2.344 121.928 119.600 -0.027 0.000 2.336 1042 M HA 0.483 4.960 4.480 -0.006 0.000 0.342 1042 M C -2.856 173.428 176.300 -0.027 0.000 1.128 1042 M CA -2.317 52.968 55.300 -0.026 0.000 1.016 1042 M CB 1.690 34.278 32.600 -0.020 0.000 1.665 1042 M HN -0.202 nan 8.290 nan 0.000 0.445 1043 P HA 0.091 nan 4.420 nan 0.000 0.264 1043 P C 0.772 178.059 177.300 -0.020 0.000 1.193 1043 P CA 0.831 63.913 63.100 -0.030 0.000 0.763 1043 P CB 0.490 32.171 31.700 -0.032 0.000 0.810 1044 G N 1.685 110.475 108.800 -0.018 0.000 2.179 1044 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.260 1044 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.260 1044 G C 0.057 174.952 174.900 -0.009 0.000 0.977 1044 G CA -0.061 45.033 45.100 -0.010 0.000 0.641 1044 G HN 0.541 nan 8.290 nan 0.000 0.533 1045 K N 0.326 120.719 120.400 -0.011 0.000 2.156 1045 K HA 0.667 4.984 4.320 -0.006 0.000 0.250 1045 K C -0.355 176.240 176.600 -0.008 0.000 0.955 1045 K CA -0.465 55.817 56.287 -0.010 0.000 0.855 1045 K CB 1.708 34.201 32.500 -0.011 0.000 1.101 1045 K HN 0.114 nan 8.250 nan 0.000 0.434 1046 S N 1.624 117.320 115.700 -0.006 0.000 2.537 1046 S HA 0.498 4.965 4.470 -0.006 0.000 0.301 1046 S C -0.766 173.831 174.600 -0.005 0.000 1.092 1046 S CA -0.790 57.407 58.200 -0.005 0.000 1.048 1046 S CB 1.267 64.466 63.200 -0.002 0.000 1.053 1046 S HN 0.575 nan 8.310 nan 0.000 0.501 1047 M N 3.566 123.163 119.600 -0.005 0.000 2.326 1047 M HA 0.559 5.036 4.480 -0.006 0.000 0.306 1047 M C -1.290 175.008 176.300 -0.004 0.000 1.054 1047 M CA -0.869 54.428 55.300 -0.005 0.000 0.922 1047 M CB 1.177 33.773 32.600 -0.007 0.000 1.632 1047 M HN 0.528 nan 8.290 nan 0.000 0.436 1048 V N 2.463 122.375 119.914 -0.003 0.000 2.439 1048 V HA 1.016 5.132 4.120 -0.006 0.000 0.282 1048 V C -0.395 175.698 176.094 -0.002 0.000 1.039 1048 V CA -0.423 61.875 62.300 -0.002 0.000 0.913 1048 V CB 0.594 32.416 31.823 -0.001 0.000 0.983 1048 V HN 0.946 nan 8.190 nan 0.000 0.460 1049 A N 5.127 127.946 122.820 -0.002 0.000 2.475 1049 A HA 0.926 5.242 4.320 -0.006 0.000 0.301 1049 A C -1.047 176.537 177.584 -0.001 0.000 1.059 1049 A CA -0.705 51.331 52.037 -0.002 0.000 0.710 1049 A CB 1.800 20.798 19.000 -0.003 0.000 1.288 1049 A HN 1.281 nan 8.150 nan 0.000 0.408 1050 I N 0.651 121.221 120.570 -0.001 0.000 2.647 1050 I HA 0.797 4.963 4.170 -0.006 0.000 0.295 1050 I C -0.373 175.744 176.117 0.000 0.000 1.078 1050 I CA -0.488 60.812 61.300 0.000 0.000 1.048 1050 I CB 2.008 40.009 38.000 0.001 0.000 1.239 1050 I HN 1.017 nan 8.210 nan 0.000 0.421 1051 A N 4.369 127.190 122.820 0.001 0.000 2.572 1051 A HA 0.913 5.229 4.320 -0.006 0.000 0.295 1051 A C -0.946 176.640 177.584 0.004 0.000 1.072 1051 A CA -0.276 51.762 52.037 0.002 0.000 0.691 1051 A CB 1.665 20.665 19.000 -0.000 0.000 1.291 1051 A HN 0.885 nan 8.150 nan 0.000 0.404 1052 G N -0.237 108.566 108.800 0.006 0.000 2.605 1052 G HA2 0.810 4.766 3.960 -0.006 0.000 0.296 1052 G HA3 0.810 4.766 3.960 -0.006 0.000 0.296 1052 G C -0.551 174.357 174.900 0.014 0.000 1.304 1052 G CA 0.058 45.165 45.100 0.010 0.000 0.941 1052 G HN 1.940 nan 8.290 nan 0.000 0.475 1053 S N -1.531 114.182 115.700 0.022 0.000 2.596 1053 S HA 0.807 5.274 4.470 -0.006 0.000 0.270 1053 S C -1.113 173.517 174.600 0.050 0.000 1.155 1053 S CA -0.619 57.601 58.200 0.034 0.000 0.827 1053 S CB 1.859 65.077 63.200 0.029 0.000 1.130 1053 S HN 1.291 nan 8.310 nan 0.000 0.467 1054 S N 0.763 116.506 115.700 0.072 0.000 2.614 1054 S HA 0.703 5.170 4.470 -0.006 0.000 0.288 1054 S C -2.139 172.555 174.600 0.158 0.000 1.137 1054 S CA -0.473 57.778 58.200 0.085 0.000 0.992 1054 S CB 1.010 64.239 63.200 0.048 0.000 1.026 1054 S HN 0.959 nan 8.310 nan 0.000 0.486 1055 Y N 4.071 124.371 120.300 0.001 0.000 2.330 1055 Y HA 0.330 4.876 4.550 -0.005 0.000 0.324 1055 Y C -0.159 175.741 175.900 0.001 0.000 1.093 1055 Y CA -0.404 57.697 58.100 0.001 0.000 1.103 1055 Y CB 1.064 39.524 38.460 0.001 0.000 1.183 1055 Y HN 0.746 nan 8.280 nan 0.000 0.433 1056 Q N 4.373 123.902 119.800 -0.451 0.000 2.453 1056 Q HA -0.239 4.098 4.340 -0.006 0.000 0.294 1056 Q C 1.107 177.026 176.000 -0.135 0.000 1.295 1056 Q CA 1.744 57.333 55.803 -0.357 0.000 0.853 1056 Q CB -1.579 26.864 28.738 -0.492 0.000 1.193 1056 Q HN 1.588 nan 8.270 nan 0.000 0.461 1057 G N -1.324 107.430 108.800 -0.077 0.000 2.225 1057 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.254 1057 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.254 1057 G C 0.062 174.962 174.900 0.001 0.000 0.988 1057 G CA 0.492 45.574 45.100 -0.031 0.000 0.625 1057 G HN 0.298 nan 8.290 nan 0.000 0.527 1058 Q N 0.768 120.584 119.800 0.025 0.000 2.245 1058 Q HA 0.508 4.844 4.340 -0.006 0.000 0.256 1058 Q C -0.284 175.757 176.000 0.068 0.000 0.942 1058 Q CA -0.469 55.366 55.803 0.053 0.000 0.896 1058 Q CB 1.290 30.077 28.738 0.081 0.000 1.272 1058 Q HN 0.422 nan 8.270 nan 0.000 0.442 1059 N N 0.077 118.806 118.700 0.049 0.000 2.370 1059 N HA 0.633 5.370 4.740 -0.006 0.000 0.303 1059 N C -0.518 175.015 175.510 0.039 0.000 1.103 1059 N CA -0.296 52.781 53.050 0.045 0.000 0.848 1059 N CB 2.095 40.599 38.487 0.029 0.000 1.235 1059 N HN 0.646 nan 8.380 nan 0.000 0.496 1060 G N 0.149 108.970 108.800 0.034 0.000 2.481 1060 G HA2 0.643 4.599 3.960 -0.006 0.000 0.315 1060 G HA3 0.643 4.599 3.960 -0.006 0.000 0.315 1060 G C -1.476 173.433 174.900 0.015 0.000 1.231 1060 G CA -0.255 44.858 45.100 0.021 0.000 0.968 1060 G HN 0.370 nan 8.290 nan 0.000 0.482 1061 L N 1.012 122.241 121.223 0.009 0.000 2.436 1061 L HA 0.874 5.211 4.340 -0.006 0.000 0.268 1061 L C -0.371 176.501 176.870 0.003 0.000 0.974 1061 L CA -0.667 54.177 54.840 0.007 0.000 0.826 1061 L CB 1.959 44.023 42.059 0.007 0.000 1.291 1061 L HN 0.913 nan 8.230 nan 0.000 0.406 1062 A N 5.688 128.509 122.820 0.002 0.000 2.422 1062 A HA 0.855 5.172 4.320 -0.006 0.000 0.302 1062 A C -1.094 176.490 177.584 0.000 0.000 1.041 1062 A CA -0.525 51.512 52.037 0.000 0.000 0.708 1062 A CB 1.189 20.188 19.000 -0.002 0.000 1.257 1062 A HN 0.828 nan 8.150 nan 0.000 0.414 1063 I N -0.381 120.189 120.570 0.000 0.000 2.646 1063 I HA 0.980 5.146 4.170 -0.006 0.000 0.299 1063 I C 0.101 176.218 176.117 -0.000 0.000 1.036 1063 I CA -0.925 60.375 61.300 0.000 0.000 1.074 1063 I CB 2.446 40.446 38.000 0.001 0.000 1.258 1063 I HN 0.761 nan 8.210 nan 0.000 0.430 1064 G N 3.671 112.471 108.800 -0.000 0.000 2.720 1064 G HA2 0.636 4.592 3.960 -0.006 0.000 0.295 1064 G HA3 0.636 4.592 3.960 -0.006 0.000 0.295 1064 G C -1.322 173.577 174.900 -0.001 0.000 1.437 1064 G CA -0.685 44.415 45.100 -0.001 0.000 0.886 1064 G HN 0.921 nan 8.290 nan 0.000 0.509 1065 V N -1.118 118.796 119.914 0.000 0.000 2.823 1065 V HA 0.962 5.079 4.120 -0.006 0.000 0.312 1065 V C -0.067 176.027 176.094 0.000 0.000 1.072 1065 V CA -0.689 61.611 62.300 -0.000 0.000 0.937 1065 V CB 1.285 33.108 31.823 0.001 0.000 1.013 1065 V HN 1.463 nan 8.190 nan 0.000 0.430 1066 S N 2.870 118.570 115.700 -0.001 0.000 2.569 1066 S HA 0.895 5.362 4.470 -0.006 0.000 0.280 1066 S C -0.824 173.775 174.600 -0.003 0.000 1.111 1066 S CA -0.950 57.249 58.200 -0.002 0.000 0.887 1066 S CB 2.564 65.761 63.200 -0.004 0.000 1.095 1066 S HN 1.170 nan 8.310 nan 0.000 0.476 1067 R N 0.970 121.469 120.500 -0.002 0.000 2.584 1067 R HA 0.609 4.946 4.340 -0.006 0.000 0.276 1067 R C -1.790 174.506 176.300 -0.006 0.000 1.046 1067 R CA -0.651 55.447 56.100 -0.003 0.000 0.906 1067 R CB 1.242 31.543 30.300 0.002 0.000 1.215 1067 R HN 0.840 nan 8.270 nan 0.000 0.449 1068 I N 2.973 123.535 120.570 -0.012 0.000 2.412 1068 I HA 0.270 4.437 4.170 -0.006 0.000 0.296 1068 I C 0.646 176.754 176.117 -0.016 0.000 0.987 1068 I CA -0.858 60.429 61.300 -0.021 0.000 1.180 1068 I CB 2.055 40.035 38.000 -0.034 0.000 1.340 1068 I HN 0.714 nan 8.210 nan 0.000 0.455 1069 S N 2.636 118.327 115.700 -0.016 0.000 2.580 1069 S HA 0.038 4.504 4.470 -0.006 0.000 0.266 1069 S C 0.595 175.187 174.600 -0.012 0.000 1.354 1069 S CA -0.482 57.715 58.200 -0.005 0.000 1.008 1069 S CB 0.876 64.080 63.200 0.007 0.000 0.898 1069 S HN 0.586 nan 8.310 nan 0.000 0.555 1070 D N 1.652 122.051 120.400 -0.002 0.000 2.149 1070 D HA -0.138 4.499 4.640 -0.006 0.000 0.198 1070 D C 1.690 177.984 176.300 -0.009 0.000 0.990 1070 D CA 1.688 55.685 54.000 -0.004 0.000 0.839 1070 D CB -0.557 40.245 40.800 0.003 0.000 0.948 1070 D HN 0.838 nan 8.370 nan 0.000 0.460 1071 N N -0.137 118.559 118.700 -0.007 0.000 2.515 1071 N HA -0.010 4.727 4.740 -0.006 0.000 0.185 1071 N C 1.428 176.912 175.510 -0.043 0.000 1.109 1071 N CA 1.194 54.236 53.050 -0.013 0.000 0.903 1071 N CB -0.180 38.312 38.487 0.009 0.000 0.969 1071 N HN 0.193 nan 8.380 nan 0.000 0.450 1072 G N 0.012 108.778 108.800 -0.057 0.000 2.159 1072 G HA2 -0.338 3.618 3.960 -0.006 0.000 0.256 1072 G HA3 -0.338 3.618 3.960 -0.006 0.000 0.256 1072 G C 0.836 175.647 174.900 -0.148 0.000 0.977 1072 G CA 0.619 45.669 45.100 -0.084 0.000 0.652 1072 G HN 0.511 nan 8.290 nan 0.000 0.531 1073 K N -0.767 119.511 120.400 -0.203 0.000 2.308 1073 K HA 0.351 4.667 4.320 -0.006 0.000 0.197 1073 K C 0.678 176.965 176.600 -0.521 0.000 1.049 1073 K CA 0.779 56.791 56.287 -0.458 0.000 0.991 1073 K CB 0.962 33.102 32.500 -0.601 0.000 0.836 1073 K HN 0.294 nan 8.250 nan 0.000 0.500 1074 V N 2.997 122.785 119.914 -0.209 0.000 2.398 1074 V HA 0.374 4.491 4.120 -0.006 0.000 0.286 1074 V C -0.309 175.770 176.094 -0.025 0.000 1.026 1074 V CA -0.679 61.598 62.300 -0.040 0.000 0.868 1074 V CB 1.468 33.352 31.823 0.101 0.000 0.982 1074 V HN 0.093 nan 8.190 nan 0.000 0.443 1075 I N 6.032 126.599 120.570 -0.005 0.000 2.465 1075 I HA 0.586 4.753 4.170 -0.006 0.000 0.291 1075 I C -0.443 175.685 176.117 0.018 0.000 1.014 1075 I CA -0.630 60.668 61.300 -0.004 0.000 1.093 1075 I CB 1.993 39.980 38.000 -0.020 0.000 1.267 1075 I HN 0.620 nan 8.210 nan 0.000 0.431 1076 I N 2.923 123.502 120.570 0.015 0.000 2.603 1076 I HA 0.705 4.871 4.170 -0.006 0.000 0.300 1076 I C -0.821 175.302 176.117 0.010 0.000 1.017 1076 I CA -0.766 60.545 61.300 0.018 0.000 1.098 1076 I CB 2.005 40.017 38.000 0.021 0.000 1.279 1076 I HN 0.538 nan 8.210 nan 0.000 0.437 1077 R N 5.411 125.917 120.500 0.011 0.000 2.575 1077 R HA 0.772 5.108 4.340 -0.006 0.000 0.293 1077 R C -1.656 174.648 176.300 0.007 0.000 0.983 1077 R CA -0.789 55.315 56.100 0.006 0.000 0.887 1077 R CB 2.612 32.915 30.300 0.004 0.000 1.184 1077 R HN 0.618 nan 8.270 nan 0.000 0.445 1078 L N 1.072 122.298 121.223 0.004 0.000 2.410 1078 L HA 0.583 4.919 4.340 -0.006 0.000 0.270 1078 L C -0.474 176.398 176.870 0.002 0.000 0.983 1078 L CA -0.668 54.174 54.840 0.004 0.000 0.822 1078 L CB 2.259 44.321 42.059 0.005 0.000 1.285 1078 L HN 0.528 nan 8.230 nan 0.000 0.409 1079 S N 1.166 116.867 115.700 0.002 0.000 2.541 1079 S HA 0.883 5.349 4.470 -0.006 0.000 0.280 1079 S C -0.685 173.915 174.600 0.000 0.000 1.112 1079 S CA -0.395 57.805 58.200 0.000 0.000 0.925 1079 S CB 1.955 65.154 63.200 -0.001 0.000 1.067 1079 S HN 0.773 nan 8.310 nan 0.000 0.479 1080 G N 1.859 110.659 108.800 0.000 0.000 2.513 1080 G HA2 0.664 4.621 3.960 -0.006 0.000 0.317 1080 G HA3 0.664 4.621 3.960 -0.006 0.000 0.317 1080 G C -0.586 174.313 174.900 -0.000 0.000 1.277 1080 G CA -0.545 44.555 45.100 0.000 0.000 0.955 1080 G HN 0.938 nan 8.290 nan 0.000 0.484 1081 T N -1.757 112.796 114.554 -0.001 0.000 2.906 1081 T HA 0.816 5.162 4.350 -0.006 0.000 0.295 1081 T C -0.431 174.270 174.700 0.001 0.000 1.075 1081 T CA -0.807 61.293 62.100 -0.001 0.000 1.005 1081 T CB 2.370 71.237 68.868 -0.003 0.000 1.136 1081 T HN 0.707 nan 8.240 nan 0.000 0.498 1082 T N 0.542 115.098 114.554 0.003 0.000 2.812 1082 T HA 0.674 5.020 4.350 -0.006 0.000 0.294 1082 T C -1.597 173.107 174.700 0.007 0.000 1.159 1082 T CA -0.800 61.303 62.100 0.005 0.000 1.008 1082 T CB 1.357 70.228 68.868 0.005 0.000 1.289 1082 T HN 1.033 nan 8.240 nan 0.000 0.514 1083 N N -0.629 118.077 118.700 0.010 0.000 3.157 1083 N HA 0.253 4.989 4.740 -0.006 0.000 0.291 1083 N C 0.699 176.218 175.510 0.016 0.000 1.515 1083 N CA -0.501 52.558 53.050 0.015 0.000 0.807 1083 N CB 1.033 39.532 38.487 0.019 0.000 1.672 1083 N HN 0.521 nan 8.380 nan 0.000 0.592 1084 S N -1.123 114.590 115.700 0.020 0.000 2.547 1084 S HA -0.104 4.363 4.470 -0.006 0.000 0.235 1084 S C 0.905 175.515 174.600 0.016 0.000 0.980 1084 S CA 0.707 58.917 58.200 0.018 0.000 0.941 1084 S CB -0.260 62.952 63.200 0.021 0.000 0.763 1084 S HN 0.483 nan 8.310 nan 0.000 0.532 1085 Q N 0.507 120.317 119.800 0.017 0.000 2.319 1085 Q HA 0.276 4.613 4.340 -0.006 0.000 0.202 1085 Q C 1.309 177.315 176.000 0.011 0.000 0.896 1085 Q CA 0.558 56.370 55.803 0.014 0.000 0.942 1085 Q CB 0.218 28.966 28.738 0.017 0.000 1.083 1085 Q HN 0.746 nan 8.270 nan 0.000 0.510 1086 G N 1.814 110.620 108.800 0.010 0.000 2.160 1086 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.251 1086 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.251 1086 G C -0.119 174.785 174.900 0.007 0.000 1.008 1086 G CA 0.083 45.188 45.100 0.008 0.000 0.724 1086 G HN 0.050 nan 8.290 nan 0.000 0.514 1087 K N 1.685 122.090 120.400 0.008 0.000 2.248 1087 K HA 0.496 4.813 4.320 -0.006 0.000 0.281 1087 K C 0.787 177.389 176.600 0.005 0.000 1.054 1087 K CA 0.193 56.483 56.287 0.006 0.000 0.903 1087 K CB 1.260 33.764 32.500 0.007 0.000 1.077 1087 K HN 0.505 nan 8.250 nan 0.000 0.474 1088 T N -0.960 113.596 114.554 0.003 0.000 2.922 1088 T HA 0.731 5.077 4.350 -0.006 0.000 0.285 1088 T C 0.437 175.137 174.700 0.001 0.000 1.005 1088 T CA -0.883 61.218 62.100 0.002 0.000 1.061 1088 T CB 1.794 70.663 68.868 0.002 0.000 1.007 1088 T HN 0.511 nan 8.240 nan 0.000 0.502 1089 G N 0.277 109.077 108.800 -0.000 0.000 2.667 1089 G HA2 0.635 4.592 3.960 -0.006 0.000 0.298 1089 G HA3 0.635 4.592 3.960 -0.006 0.000 0.298 1089 G C -0.948 173.952 174.900 -0.001 0.000 1.377 1089 G CA -0.707 44.392 45.100 -0.001 0.000 0.964 1089 G HN 1.385 nan 8.290 nan 0.000 0.493 1090 V N -1.667 118.246 119.914 -0.001 0.000 2.735 1090 V HA 0.997 5.114 4.120 -0.006 0.000 0.310 1090 V C -0.046 176.048 176.094 -0.000 0.000 1.061 1090 V CA -0.816 61.484 62.300 -0.000 0.000 0.913 1090 V CB 1.207 33.030 31.823 0.001 0.000 1.005 1090 V HN 1.902 nan 8.190 nan 0.000 0.428 1091 A N 2.501 125.321 122.820 0.000 0.000 2.549 1091 A HA 1.072 5.388 4.320 -0.006 0.000 0.297 1091 A C -0.474 177.111 177.584 0.003 0.000 1.061 1091 A CA -0.210 51.828 52.037 0.001 0.000 0.690 1091 A CB 1.824 20.823 19.000 -0.002 0.000 1.287 1091 A HN 2.579 nan 8.150 nan 0.000 0.402 1092 A N 0.240 123.063 122.820 0.005 0.000 2.549 1092 A HA 0.941 5.257 4.320 -0.006 0.000 0.297 1092 A C -0.226 177.365 177.584 0.011 0.000 1.061 1092 A CA -0.008 52.034 52.037 0.008 0.000 0.690 1092 A CB 1.637 20.642 19.000 0.009 0.000 1.287 1092 A HN 2.360 nan 8.150 nan 0.000 0.402 1093 G N -0.736 108.072 108.800 0.014 0.000 2.659 1093 G HA2 0.704 4.661 3.960 -0.006 0.000 0.296 1093 G HA3 0.704 4.661 3.960 -0.006 0.000 0.296 1093 G C -1.781 173.135 174.900 0.026 0.000 1.369 1093 G CA -0.383 44.728 45.100 0.019 0.000 0.937 1093 G HN 1.754 nan 8.290 nan 0.000 0.485 1094 V N 0.100 120.036 119.914 0.037 0.000 2.760 1094 V HA 0.960 5.077 4.120 -0.006 0.000 0.309 1094 V C 0.008 176.145 176.094 0.071 0.000 1.077 1094 V CA 0.272 62.603 62.300 0.051 0.000 0.910 1094 V CB 1.926 33.782 31.823 0.055 0.000 1.008 1094 V HN 1.460 nan 8.190 nan 0.000 0.424 1095 G N 3.936 112.787 108.800 0.085 0.000 2.612 1095 G HA2 0.634 4.590 3.960 -0.006 0.000 0.298 1095 G HA3 0.634 4.590 3.960 -0.006 0.000 0.298 1095 G C -2.388 172.615 174.900 0.171 0.000 1.336 1095 G CA -0.621 44.548 45.100 0.114 0.000 0.953 1095 G HN 0.872 nan 8.290 nan 0.000 0.482 1096 Y N 1.037 121.398 120.300 0.102 0.000 2.361 1096 Y HA 0.497 5.044 4.550 -0.005 0.000 0.337 1096 Y C -0.115 175.897 175.900 0.186 0.000 0.965 1096 Y CA -0.867 57.314 58.100 0.136 0.000 1.091 1096 Y CB 1.948 40.502 38.460 0.157 0.000 1.182 1096 Y HN 0.609 nan 8.280 nan 0.000 0.450 1097 Q N 5.568 125.220 119.800 -0.247 0.000 2.325 1097 Q HA 0.384 4.721 4.340 -0.006 0.000 0.262 1097 Q C -1.212 174.665 176.000 -0.205 0.000 0.968 1097 Q CA -0.870 54.789 55.803 -0.241 0.000 0.877 1097 Q CB 1.491 30.042 28.738 -0.312 0.000 1.253 1097 Q HN 0.681 nan 8.270 nan 0.000 0.448 1098 W N 0.000 121.339 121.300 0.065 0.000 2.388 1098 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 1098 W CA 0.000 57.444 57.345 0.166 0.000 1.226 1098 W CB 0.000 29.608 29.460 0.246 0.000 1.126 1098 W HN 0.000 nan 8.180 nan 0.000 0.535