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 1ldk_1_C DATA FIRST_RESID 1019 DATA SEQUENCE KKRFEVKKWN AVALWAWDIV VDNcAICRNH IMDLCIECQA NQASATSEEC DATA SEQUENCE TVAWGVCNHA FHFHcISRWL KTRQVCPLDN REWEFQKY 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 1019 K HA 0.000 nan 4.320 nan 0.000 0.191 1019 K C 0.000 176.603 176.600 0.005 0.000 0.988 1019 K CA 0.000 56.291 56.287 0.006 0.000 0.838 1019 K CB 0.000 32.509 32.500 0.015 0.000 1.064 1020 K N 0.676 121.093 120.400 0.028 0.000 2.102 1020 K HA 0.501 4.821 4.320 -0.000 0.000 0.244 1020 K C -0.423 176.218 176.600 0.069 0.000 1.021 1020 K CA -0.594 55.722 56.287 0.049 0.000 0.913 1020 K CB 0.841 33.412 32.500 0.118 0.000 1.062 1020 K HN 0.566 nan 8.250 nan 0.000 0.485 1021 R N 0.645 121.203 120.500 0.096 0.000 3.791 1021 R HA 0.222 4.562 4.340 -0.000 0.000 0.261 1021 R C -2.301 174.044 176.300 0.076 0.000 0.979 1021 R CA -0.465 55.725 56.100 0.150 0.000 1.020 1021 R CB 0.250 30.579 30.300 0.048 0.000 1.256 1021 R HN 0.465 nan 8.270 nan 0.000 0.563 1022 F N 1.487 121.433 119.950 -0.006 0.000 2.630 1022 F HA 0.459 4.986 4.527 -0.000 0.000 0.325 1022 F C -0.300 175.496 175.800 -0.007 0.000 1.184 1022 F CA -0.537 57.461 58.000 -0.003 0.000 1.011 1022 F CB 2.531 41.530 39.000 -0.002 0.000 1.268 1022 F HN 0.440 nan 8.300 nan 0.000 0.480 1023 E N 1.308 121.603 120.200 0.158 0.000 2.221 1023 E HA 0.507 4.857 4.350 -0.000 0.000 0.268 1023 E C -0.913 175.741 176.600 0.090 0.000 0.933 1023 E CA -1.140 55.317 56.400 0.094 0.000 0.809 1023 E CB 2.831 32.563 29.700 0.054 0.000 1.190 1023 E HN 0.311 nan 8.360 nan 0.000 0.406 1024 V N 4.423 124.371 119.914 0.056 0.000 2.304 1024 V HA -0.100 4.020 4.120 -0.000 0.000 0.239 1024 V C 1.670 177.810 176.094 0.077 0.000 1.201 1024 V CA 0.795 63.131 62.300 0.060 0.000 1.254 1024 V CB -0.699 31.127 31.823 0.006 0.000 1.335 1024 V HN 0.692 nan 8.190 nan 0.000 0.491 1025 K N 3.590 124.039 120.400 0.082 0.000 2.032 1025 K HA -0.189 4.131 4.320 -0.000 0.000 0.218 1025 K C 1.004 177.653 176.600 0.083 0.000 1.054 1025 K CA 1.751 58.079 56.287 0.069 0.000 0.941 1025 K CB 0.136 32.673 32.500 0.062 0.000 0.720 1025 K HN 0.552 nan 8.250 nan 0.000 0.449 1026 K N -0.926 119.540 120.400 0.110 0.000 2.525 1026 K HA 0.151 4.471 4.320 -0.000 0.000 0.254 1026 K C -2.144 174.585 176.600 0.216 0.000 0.934 1026 K CA -0.878 55.489 56.287 0.132 0.000 0.802 1026 K CB 1.120 33.669 32.500 0.082 0.000 1.295 1026 K HN 0.131 nan 8.250 nan 0.000 0.433 1027 W N 3.160 124.464 121.300 0.007 0.000 2.820 1027 W HA 0.539 5.199 4.660 -0.000 0.000 0.350 1027 W C -1.035 175.485 176.519 0.001 0.000 1.116 1027 W CA -0.349 56.999 57.345 0.004 0.000 1.146 1027 W CB 1.526 30.989 29.460 0.004 0.000 1.433 1027 W HN 0.561 nan 8.180 nan 0.000 0.561 1028 N N 1.164 119.395 118.700 -0.783 0.000 2.831 1028 N HA 0.829 5.569 4.740 -0.000 0.000 0.276 1028 N C -1.565 173.140 175.510 -1.341 0.000 1.416 1028 N CA -0.509 52.099 53.050 -0.737 0.000 0.799 1028 N CB 1.894 40.133 38.487 -0.413 0.000 1.554 1028 N HN 0.544 nan 8.380 nan 0.000 0.541 1029 A N -0.367 121.980 122.820 -0.788 0.000 2.564 1029 A HA 0.744 5.064 4.320 -0.000 0.000 0.291 1029 A C -1.384 176.001 177.584 -0.332 0.000 1.102 1029 A CA -0.523 51.099 52.037 -0.691 0.000 0.660 1029 A CB 0.835 19.398 19.000 -0.728 0.000 1.283 1029 A HN 0.558 nan 8.150 nan 0.000 0.430 1030 V N -4.366 115.412 119.914 -0.226 0.000 3.258 1030 V HA 1.026 5.146 4.120 -0.000 0.000 0.299 1030 V C -0.509 175.520 176.094 -0.107 0.000 1.376 1030 V CA -0.389 61.817 62.300 -0.157 0.000 1.063 1030 V CB 1.011 32.739 31.823 -0.158 0.000 1.103 1030 V HN 2.812 nan 8.190 nan 0.000 0.451 1031 A N 2.046 124.797 122.820 -0.116 0.000 2.534 1031 A HA 0.682 5.002 4.320 -0.000 0.000 0.300 1031 A C -1.226 176.263 177.584 -0.159 0.000 1.054 1031 A CA -0.540 51.444 52.037 -0.088 0.000 0.858 1031 A CB 0.850 19.840 19.000 -0.018 0.000 1.333 1031 A HN 1.195 nan 8.150 nan 0.000 0.391 1032 L N 3.339 124.448 121.223 -0.190 0.000 2.426 1032 L HA 0.392 4.731 4.340 -0.000 0.000 0.271 1032 L C 0.833 177.649 176.870 -0.091 0.000 1.169 1032 L CA -0.204 54.438 54.840 -0.330 0.000 0.836 1032 L CB 0.540 42.398 42.059 -0.334 0.000 1.112 1032 L HN 0.878 nan 8.230 nan 0.000 0.465 1033 W N 1.832 123.116 121.300 -0.027 0.000 2.639 1033 W HA 0.866 5.526 4.660 -0.000 0.000 0.465 1033 W C -0.342 176.235 176.519 0.097 0.000 1.742 1033 W CA -0.518 56.847 57.345 0.033 0.000 1.798 1033 W CB 0.904 30.389 29.460 0.042 0.000 1.950 1033 W HN 0.615 nan 8.180 nan 0.000 0.713 1034 A N -0.996 122.157 122.820 0.554 0.000 2.361 1034 A HA 0.409 4.729 4.320 -0.000 0.000 0.297 1034 A C -2.794 174.951 177.584 0.269 0.000 1.036 1034 A CA -0.939 51.342 52.037 0.407 0.000 0.589 1034 A CB 0.026 19.320 19.000 0.491 0.000 1.418 1034 A HN 0.629 nan 8.150 nan 0.000 0.539 1035 W N 2.801 124.100 121.300 -0.002 0.000 2.314 1035 W HA 0.473 5.133 4.660 -0.000 0.000 0.310 1035 W C 0.991 177.509 176.519 -0.002 0.000 1.075 1035 W CA 0.622 57.940 57.345 -0.045 0.000 1.253 1035 W CB 0.644 30.053 29.460 -0.086 0.000 1.238 1035 W HN 1.065 nan 8.180 nan 0.000 0.440 1036 D N 2.509 122.902 120.400 -0.013 0.000 4.078 1036 D HA -0.335 4.305 4.640 -0.000 0.000 0.196 1036 D C -0.223 176.115 176.300 0.064 0.000 0.717 1036 D CA 1.394 55.388 54.000 -0.011 0.000 0.950 1036 D CB -0.719 40.062 40.800 -0.033 0.000 0.423 1036 D HN 0.300 nan 8.370 nan 0.000 0.373 1037 I N 0.616 121.228 120.570 0.070 0.000 2.560 1037 I HA 0.324 4.494 4.170 -0.000 0.000 0.283 1037 I C -0.229 175.920 176.117 0.053 0.000 1.115 1037 I CA -0.541 60.797 61.300 0.064 0.000 1.066 1037 I CB 1.313 39.340 38.000 0.046 0.000 1.221 1037 I HN 0.389 nan 8.210 nan 0.000 0.450 1038 V N 7.042 126.976 119.914 0.034 0.000 3.523 1038 V HA 0.010 4.130 4.120 -0.000 0.000 0.273 1038 V C 1.397 177.438 176.094 -0.087 0.000 1.675 1038 V CA 0.429 62.726 62.300 -0.004 0.000 1.079 1038 V CB 0.867 32.709 31.823 0.031 0.000 0.901 1038 V HN 0.536 nan 8.190 nan 0.000 0.406 1039 V N 0.907 120.755 119.914 -0.109 0.000 2.546 1039 V HA -0.285 3.835 4.120 -0.000 0.000 0.254 1039 V C 1.939 177.931 176.094 -0.170 0.000 1.076 1039 V CA 2.637 64.797 62.300 -0.233 0.000 1.087 1039 V CB -0.660 31.088 31.823 -0.126 0.000 0.674 1039 V HN 0.620 nan 8.190 nan 0.000 0.470 1040 D N -0.235 120.121 120.400 -0.074 0.000 2.348 1040 D HA 0.006 4.646 4.640 -0.000 0.000 0.216 1040 D C 0.622 176.876 176.300 -0.076 0.000 0.970 1040 D CA 0.626 54.608 54.000 -0.031 0.000 0.889 1040 D CB -0.015 40.800 40.800 0.025 0.000 0.912 1040 D HN 0.501 nan 8.370 nan 0.000 0.524 1041 N N -1.539 117.068 118.700 -0.155 0.000 2.708 1041 N HA 0.105 4.845 4.740 -0.000 0.000 0.257 1041 N C -0.615 174.726 175.510 -0.283 0.000 1.373 1041 N CA -0.572 52.344 53.050 -0.223 0.000 0.843 1041 N CB 1.372 39.790 38.487 -0.114 0.000 1.503 1041 N HN -0.117 nan 8.380 nan 0.000 0.504 1042 c N 0.965 119.359 118.600 -0.344 0.000 2.546 1042 c HA 0.240 4.810 4.570 -0.000 0.000 0.275 1042 c C 1.508 175.440 174.090 -0.264 0.000 1.393 1042 c CA 0.656 56.837 56.329 -0.246 0.000 1.703 1042 c CB -2.087 40.243 42.510 -0.300 0.000 1.710 1042 c HN 0.869 nan 8.230 nan 0.000 0.581 1043 A N -0.080 122.624 122.820 -0.194 0.000 3.153 1043 A HA -0.202 4.118 4.320 -0.000 0.000 0.265 1043 A C 0.943 178.372 177.584 -0.258 0.000 1.212 1043 A CA 1.757 53.705 52.037 -0.149 0.000 1.018 1043 A CB -1.551 17.420 19.000 -0.049 0.000 1.130 1043 A HN 0.482 nan 8.150 nan 0.000 0.873 1044 I N -2.111 118.240 120.570 -0.365 0.000 3.878 1044 I HA 0.103 4.273 4.170 -0.000 0.000 0.273 1044 I C 1.229 177.200 176.117 -0.242 0.000 1.165 1044 I CA 1.250 62.299 61.300 -0.419 0.000 1.360 1044 I CB -0.338 37.204 38.000 -0.765 0.000 1.539 1044 I HN 0.967 nan 8.210 nan 0.000 0.447 1045 C N 3.269 122.457 119.300 -0.188 0.000 2.184 1045 C HA 0.608 5.068 4.460 -0.000 0.000 0.328 1045 C C 0.577 175.549 174.990 -0.031 0.000 1.081 1045 C CA -0.766 58.211 59.018 -0.068 0.000 1.533 1045 C CB -0.188 27.571 27.740 0.031 0.000 1.905 1045 C HN 0.204 nan 8.230 nan 0.000 0.439 1046 R N 3.272 123.750 120.500 -0.036 0.000 2.215 1046 R HA 0.324 4.664 4.340 -0.000 0.000 0.337 1046 R C 0.227 176.535 176.300 0.013 0.000 1.010 1046 R CA 0.471 56.562 56.100 -0.015 0.000 0.871 1046 R CB 0.593 30.875 30.300 -0.029 0.000 1.134 1046 R HN 1.074 nan 8.270 nan 0.000 0.477 1047 N N 1.114 119.845 118.700 0.051 0.000 2.247 1047 N HA -0.000 4.740 4.740 -0.000 0.000 0.317 1047 N C 0.030 175.620 175.510 0.132 0.000 0.873 1047 N CA -0.248 52.840 53.050 0.063 0.000 0.629 1047 N CB 0.640 39.165 38.487 0.063 0.000 2.199 1047 N HN 0.618 nan 8.380 nan 0.000 0.945 1048 H N -1.427 117.667 119.070 0.041 0.000 3.082 1048 H HA 0.386 4.942 4.556 -0.000 0.000 0.255 1048 H C -1.272 174.113 175.328 0.095 0.000 1.540 1048 H CA -0.201 55.878 56.048 0.051 0.000 1.202 1048 H CB 0.417 30.204 29.762 0.042 0.000 1.918 1048 H HN 0.001 nan 8.280 nan 0.000 0.744 1049 I N 0.006 120.538 120.570 -0.064 0.000 3.491 1049 I HA 0.355 4.525 4.170 -0.000 0.000 0.332 1049 I C -0.187 175.855 176.117 -0.125 0.000 1.565 1049 I CA -0.076 61.212 61.300 -0.020 0.000 1.050 1049 I CB 0.142 38.133 38.000 -0.015 0.000 1.348 1049 I HN 0.272 nan 8.210 nan 0.000 0.506 1050 M N -0.216 119.291 119.600 -0.155 0.000 2.321 1050 M HA 0.395 4.875 4.480 -0.000 0.000 0.216 1050 M C -0.349 175.865 176.300 -0.143 0.000 0.937 1050 M CA -0.455 54.759 55.300 -0.143 0.000 1.636 1050 M CB 0.429 32.962 32.600 -0.111 0.000 1.144 1050 M HN 0.007 nan 8.290 nan 0.000 0.821 1051 D N 1.898 122.229 120.400 -0.115 0.000 2.500 1051 D HA 0.237 4.877 4.640 -0.000 0.000 0.219 1051 D C 0.148 176.391 176.300 -0.096 0.000 1.137 1051 D CA 0.046 53.968 54.000 -0.130 0.000 0.946 1051 D CB 1.070 41.824 40.800 -0.077 0.000 1.022 1051 D HN 0.279 nan 8.370 nan 0.000 0.518 1052 L N 0.237 121.380 121.223 -0.134 0.000 2.777 1052 L HA 0.023 4.363 4.340 -0.000 0.000 0.172 1052 L C 1.885 178.722 176.870 -0.055 0.000 1.179 1052 L CA 0.384 55.189 54.840 -0.058 0.000 0.859 1052 L CB -1.555 40.500 42.059 -0.008 0.000 1.269 1052 L HN 0.610 nan 8.230 nan 0.000 0.511 1053 C N 1.034 120.294 119.300 -0.067 0.000 3.995 1053 C HA -0.236 4.224 4.460 -0.000 0.000 0.295 1053 C C 1.786 176.731 174.990 -0.074 0.000 1.484 1053 C CA -0.440 58.554 59.018 -0.040 0.000 2.047 1053 C CB -2.879 24.838 27.740 -0.038 0.000 1.292 1053 C HN 0.565 nan 8.230 nan 0.000 0.735 1054 I N -0.984 119.555 120.570 -0.051 0.000 4.810 1054 I HA -0.460 3.710 4.170 -0.000 0.000 0.042 1054 I C 2.133 178.223 176.117 -0.045 0.000 0.632 1054 I CA 2.765 64.032 61.300 -0.055 0.000 0.518 1054 I CB -2.298 35.653 38.000 -0.082 0.000 0.518 1054 I HN 0.775 nan 8.210 nan 0.000 0.154 1055 E N 0.360 120.523 120.200 -0.062 0.000 2.097 1055 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 1055 E C 1.973 178.572 176.600 -0.000 0.000 1.000 1055 E CA 2.435 58.815 56.400 -0.034 0.000 0.804 1055 E CB -0.048 29.621 29.700 -0.051 0.000 0.740 1055 E HN 0.748 nan 8.360 nan 0.000 0.454 1056 C N 0.651 119.958 119.300 0.012 0.000 2.576 1056 C HA 0.040 4.500 4.460 -0.000 0.000 0.267 1056 C C 1.703 176.698 174.990 0.009 0.000 1.364 1056 C CA 0.453 59.491 59.018 0.034 0.000 1.723 1056 C CB -0.987 26.796 27.740 0.071 0.000 1.778 1056 C HN 0.547 nan 8.230 nan 0.000 0.572 1057 Q N -0.543 119.255 119.800 -0.003 0.000 2.189 1057 Q HA 0.438 4.778 4.340 -0.000 0.000 0.223 1057 Q C 1.198 177.196 176.000 -0.003 0.000 0.828 1057 Q CA 0.895 56.696 55.803 -0.004 0.000 0.967 1057 Q CB -0.214 28.520 28.738 -0.007 0.000 1.139 1057 Q HN 0.246 nan 8.270 nan 0.000 0.497 1058 A N 0.611 123.428 122.820 -0.004 0.000 2.115 1058 A HA 0.271 4.591 4.320 -0.000 0.000 0.211 1058 A C 0.292 177.876 177.584 -0.000 0.000 1.169 1058 A CA 0.069 52.103 52.037 -0.004 0.000 0.787 1058 A CB 0.230 19.225 19.000 -0.009 0.000 0.858 1058 A HN 0.242 nan 8.150 nan 0.000 0.474 1059 N N 0.811 119.513 118.700 0.003 0.000 2.609 1059 N HA 0.253 4.993 4.740 -0.000 0.000 0.268 1059 N C -0.840 174.675 175.510 0.009 0.000 1.106 1059 N CA -0.280 52.774 53.050 0.006 0.000 0.823 1059 N CB 1.530 40.022 38.487 0.009 0.000 1.263 1059 N HN 0.333 nan 8.380 nan 0.000 0.533 1060 Q N 1.253 121.056 119.800 0.006 0.000 2.526 1060 Q HA 0.567 4.907 4.340 -0.000 0.000 0.207 1060 Q C -0.296 175.708 176.000 0.006 0.000 1.078 1060 Q CA 0.150 55.956 55.803 0.006 0.000 1.041 1060 Q CB 0.422 29.162 28.738 0.003 0.000 1.228 1060 Q HN 0.693 nan 8.270 nan 0.000 0.603 1061 A N 0.944 123.767 122.820 0.004 0.000 1.758 1061 A HA 0.114 4.434 4.320 -0.000 0.000 0.226 1061 A C -0.236 177.351 177.584 0.006 0.000 1.327 1061 A CA 0.741 52.780 52.037 0.004 0.000 0.681 1061 A CB -2.196 16.806 19.000 0.004 0.000 1.173 1061 A HN 1.370 nan 8.150 nan 0.000 0.234 1062 S N -0.648 115.055 115.700 0.005 0.000 2.703 1062 S HA 0.907 5.377 4.470 -0.000 0.000 0.273 1062 S C 0.042 174.643 174.600 0.002 0.000 1.178 1062 S CA -0.079 58.126 58.200 0.008 0.000 0.838 1062 S CB 1.153 64.362 63.200 0.017 0.000 1.178 1062 S HN 2.212 nan 8.310 nan 0.000 0.494 1063 A N 0.027 122.848 122.820 0.002 0.000 2.827 1063 A HA 0.662 4.982 4.320 -0.000 0.000 0.300 1063 A C 0.762 178.337 177.584 -0.016 0.000 1.237 1063 A CA 0.425 52.458 52.037 -0.007 0.000 0.964 1063 A CB -0.567 18.431 19.000 -0.005 0.000 1.143 1063 A HN 1.009 nan 8.150 nan 0.000 0.554 1064 T N -1.722 112.823 114.554 -0.014 0.000 3.046 1064 T HA 0.013 4.363 4.350 -0.000 0.000 0.270 1064 T C 1.664 176.340 174.700 -0.039 0.000 0.920 1064 T CA 1.145 63.224 62.100 -0.036 0.000 0.874 1064 T CB -0.329 68.538 68.868 -0.002 0.000 1.214 1064 T HN 0.577 nan 8.240 nan 0.000 0.536 1065 S N 0.540 116.230 115.700 -0.015 0.000 2.607 1065 S HA 0.070 4.540 4.470 -0.000 0.000 0.224 1065 S C 1.209 175.784 174.600 -0.042 0.000 0.969 1065 S CA 0.416 58.607 58.200 -0.015 0.000 0.927 1065 S CB -0.266 62.930 63.200 -0.006 0.000 0.772 1065 S HN 0.427 nan 8.310 nan 0.000 0.533 1066 E N 1.392 121.559 120.200 -0.056 0.000 2.442 1066 E HA 0.188 4.538 4.350 -0.000 0.000 0.195 1066 E C 0.537 177.071 176.600 -0.109 0.000 1.030 1066 E CA 0.305 56.664 56.400 -0.068 0.000 0.869 1066 E CB 0.168 29.834 29.700 -0.056 0.000 0.857 1066 E HN 0.759 nan 8.360 nan 0.000 0.505 1067 E N -0.007 120.109 120.200 -0.140 0.000 2.873 1067 E HA 0.257 4.607 4.350 -0.000 0.000 0.232 1067 E C -1.259 175.205 176.600 -0.227 0.000 1.123 1067 E CA -0.229 56.029 56.400 -0.237 0.000 0.809 1067 E CB 0.153 29.701 29.700 -0.253 0.000 1.366 1067 E HN 0.034 nan 8.360 nan 0.000 0.400 1068 C N 3.027 122.229 119.300 -0.164 0.000 3.181 1068 C HA 0.159 4.619 4.460 -0.000 0.000 0.216 1068 C C 0.957 175.944 174.990 -0.006 0.000 1.834 1068 C CA -0.406 58.594 59.018 -0.029 0.000 1.208 1068 C CB -0.978 26.756 27.740 -0.010 0.000 2.103 1068 C HN 0.767 nan 8.230 nan 0.000 0.579 1069 T N -1.117 113.419 114.554 -0.029 0.000 3.332 1069 T HA 0.520 4.870 4.350 -0.000 0.000 0.367 1069 T C 0.276 175.154 174.700 0.297 0.000 1.244 1069 T CA 0.001 62.149 62.100 0.081 0.000 0.977 1069 T CB 0.309 69.191 68.868 0.022 0.000 1.784 1069 T HN 0.093 nan 8.240 nan 0.000 0.553 1070 V N 0.822 120.934 119.914 0.330 0.000 2.483 1070 V HA 0.752 4.872 4.120 -0.000 0.000 0.295 1070 V C 0.238 176.603 176.094 0.452 0.000 1.035 1070 V CA -0.628 61.894 62.300 0.370 0.000 0.896 1070 V CB 0.653 32.652 31.823 0.293 0.000 0.986 1070 V HN 1.271 nan 8.190 nan 0.000 0.447 1071 A N 3.523 126.572 122.820 0.381 0.000 2.539 1071 A HA 0.895 5.215 4.320 -0.000 0.000 0.296 1071 A C -1.898 175.825 177.584 0.231 0.000 1.073 1071 A CA -0.579 51.678 52.037 0.366 0.000 0.700 1071 A CB 1.316 20.415 19.000 0.165 0.000 1.296 1071 A HN 0.715 nan 8.150 nan 0.000 0.405 1072 W N 0.158 121.469 121.300 0.019 0.000 2.804 1072 W HA 0.699 5.359 4.660 -0.000 0.000 0.352 1072 W C 0.714 177.183 176.519 -0.084 0.000 1.153 1072 W CA 0.481 57.725 57.345 -0.167 0.000 1.119 1072 W CB 1.654 31.049 29.460 -0.109 0.000 1.448 1072 W HN 1.026 nan 8.180 nan 0.000 0.600 1073 G N -0.600 108.250 108.800 0.084 0.000 3.341 1073 G HA2 0.485 4.445 3.960 -0.000 0.000 0.177 1073 G HA3 0.485 4.445 3.960 -0.000 0.000 0.177 1073 G C -0.139 174.828 174.900 0.111 0.000 1.236 1073 G CA 0.209 45.412 45.100 0.171 0.000 0.888 1073 G HN 0.803 nan 8.290 nan 0.000 0.644 1074 V N -3.526 116.443 119.914 0.091 0.000 3.180 1074 V HA 0.097 4.217 4.120 -0.000 0.000 0.246 1074 V C 2.095 178.165 176.094 -0.039 0.000 1.545 1074 V CA 0.945 63.280 62.300 0.058 0.000 1.138 1074 V CB -0.232 31.632 31.823 0.068 0.000 0.978 1074 V HN 1.050 nan 8.190 nan 0.000 0.437 1075 C N 1.428 120.677 119.300 -0.085 0.000 2.551 1075 C HA 0.423 4.883 4.460 -0.000 0.000 0.284 1075 C C 0.652 175.249 174.990 -0.654 0.000 1.329 1075 C CA -0.821 58.028 59.018 -0.282 0.000 1.683 1075 C CB -2.665 24.970 27.740 -0.175 0.000 1.730 1075 C HN 0.729 nan 8.230 nan 0.000 0.591 1076 N N 1.276 119.693 118.700 -0.471 0.000 2.408 1076 N HA -0.173 4.567 4.740 -0.000 0.000 0.293 1076 N C -0.165 174.890 175.510 -0.759 0.000 1.433 1076 N CA 1.282 54.030 53.050 -0.505 0.000 0.637 1076 N CB -1.107 37.037 38.487 -0.571 0.000 0.941 1076 N HN 0.865 nan 8.380 nan 0.000 0.499 1077 H N -0.205 118.723 119.070 -0.237 0.000 3.337 1077 H HA 0.413 4.969 4.556 -0.000 0.000 0.222 1077 H C 0.425 175.580 175.328 -0.287 0.000 0.942 1077 H CA 0.324 56.266 56.048 -0.176 0.000 1.006 1077 H CB 0.580 30.345 29.762 0.006 0.000 1.252 1077 H HN 0.872 nan 8.280 nan 0.000 0.624 1078 A N 0.719 123.201 122.820 -0.564 0.000 2.433 1078 A HA 0.058 4.378 4.320 -0.000 0.000 0.685 1078 A C -0.573 176.616 177.584 -0.660 0.000 0.139 1078 A CA 1.034 52.540 52.037 -0.885 0.000 0.035 1078 A CB -1.663 16.966 19.000 -0.618 0.000 3.969 1078 A HN 0.612 nan 8.150 nan 0.000 0.547 1079 F N -1.775 117.970 119.950 -0.342 0.000 2.978 1079 F HA 0.732 5.259 4.527 -0.000 0.000 0.324 1079 F C 0.002 175.676 175.800 -0.211 0.000 1.157 1079 F CA -0.781 57.066 58.000 -0.255 0.000 0.879 1079 F CB -0.190 38.799 39.000 -0.018 0.000 1.364 1079 F HN 0.757 nan 8.300 nan 0.000 0.465 1080 H N -0.515 118.752 119.070 0.328 0.000 1.964 1080 H HA 0.285 4.841 4.556 -0.000 0.000 0.305 1080 H C 0.098 175.644 175.328 0.363 0.000 1.823 1080 H CA 0.711 56.917 56.048 0.264 0.000 1.402 1080 H CB 0.392 30.270 29.762 0.193 0.000 1.726 1080 H HN 0.562 nan 8.280 nan 0.000 0.586 1081 F N -1.020 119.144 119.950 0.357 0.000 2.602 1081 F HA 0.070 4.597 4.527 -0.000 0.000 0.284 1081 F C 2.126 178.068 175.800 0.237 0.000 1.111 1081 F CA 0.661 58.814 58.000 0.255 0.000 1.405 1081 F CB 0.111 39.221 39.000 0.183 0.000 1.121 1081 F HN 0.488 nan 8.300 nan 0.000 0.603 1082 H N -1.630 117.675 119.070 0.391 0.000 2.548 1082 H HA 0.101 4.657 4.556 -0.000 0.000 0.265 1082 H C 0.658 176.078 175.328 0.154 0.000 0.969 1082 H CA 0.269 56.470 56.048 0.254 0.000 1.155 1082 H CB 0.149 30.016 29.762 0.176 0.000 1.394 1082 H HN 0.161 nan 8.280 nan 0.000 0.570 1083 c N 2.176 120.920 118.600 0.240 0.000 2.694 1083 c HA 0.120 4.690 4.570 -0.000 0.000 0.455 1083 c C 1.177 175.284 174.090 0.028 0.000 1.293 1083 c CA -0.243 56.173 56.329 0.145 0.000 1.614 1083 c CB -1.731 40.850 42.510 0.118 0.000 2.015 1083 c HN 0.603 nan 8.230 nan 0.000 0.608 1084 I N -0.817 119.763 120.570 0.017 0.000 4.399 1084 I HA 0.045 4.215 4.170 -0.000 0.000 0.301 1084 I C 2.257 178.361 176.117 -0.022 0.000 1.198 1084 I CA 0.742 61.973 61.300 -0.115 0.000 1.315 1084 I CB -1.126 36.791 38.000 -0.137 0.000 1.452 1084 I HN 0.309 nan 8.210 nan 0.000 0.457 1085 S N 1.962 117.717 115.700 0.091 0.000 2.387 1085 S HA -0.061 4.409 4.470 -0.000 0.000 0.221 1085 S C 1.802 176.449 174.600 0.079 0.000 1.041 1085 S CA 0.651 58.908 58.200 0.095 0.000 0.959 1085 S CB -0.036 63.265 63.200 0.169 0.000 0.843 1085 S HN 0.470 nan 8.310 nan 0.000 0.488 1086 R N -0.858 119.699 120.500 0.095 0.000 2.346 1086 R HA 0.167 4.507 4.340 -0.000 0.000 0.225 1086 R C -0.560 175.823 176.300 0.139 0.000 0.987 1086 R CA -0.136 55.993 56.100 0.048 0.000 1.106 1086 R CB -0.394 29.851 30.300 -0.092 0.000 1.090 1086 R HN 0.459 nan 8.270 nan 0.000 0.502 1087 W N 0.679 121.914 121.300 -0.109 0.000 2.272 1087 W HA 0.323 4.983 4.660 -0.000 0.000 0.286 1087 W C -1.475 174.954 176.519 -0.150 0.000 1.052 1087 W CA -1.159 56.109 57.345 -0.128 0.000 1.017 1087 W CB 0.220 29.593 29.460 -0.145 0.000 0.874 1087 W HN 0.037 nan 8.180 nan 0.000 0.264 1088 L N 2.806 123.779 121.223 -0.417 0.000 1.353 1088 L HA 0.238 4.578 4.340 -0.000 0.000 0.037 1088 L C -0.205 176.466 176.870 -0.331 0.000 1.682 1088 L CA 0.115 54.636 54.840 -0.533 0.000 1.015 1088 L CB -0.770 41.018 42.059 -0.451 0.000 1.895 1088 L HN -0.135 nan 8.230 nan 0.000 0.402 1089 K N 1.301 121.561 120.400 -0.233 0.000 2.441 1089 K HA 0.176 4.496 4.320 -0.000 0.000 0.256 1089 K C 0.211 176.718 176.600 -0.155 0.000 1.051 1089 K CA 1.471 57.654 56.287 -0.173 0.000 1.154 1089 K CB -0.288 32.149 32.500 -0.105 0.000 0.768 1089 K HN 0.686 nan 8.250 nan 0.000 0.482 1090 T N 0.989 115.449 114.554 -0.156 0.000 3.759 1090 T HA 0.090 4.440 4.350 -0.000 0.000 0.245 1090 T C 0.754 175.387 174.700 -0.112 0.000 0.867 1090 T CA 0.160 62.184 62.100 -0.126 0.000 1.116 1090 T CB 0.119 68.902 68.868 -0.141 0.000 1.028 1090 T HN 0.684 nan 8.240 nan 0.000 0.381 1091 R N -0.795 119.624 120.500 -0.135 0.000 2.707 1091 R HA 0.371 4.711 4.340 -0.000 0.000 0.101 1091 R C 0.771 176.995 176.300 -0.126 0.000 0.851 1091 R CA -0.083 55.951 56.100 -0.109 0.000 2.367 1091 R CB 0.362 30.612 30.300 -0.083 0.000 1.548 1091 R HN 0.167 nan 8.270 nan 0.000 0.505 1092 Q N 0.752 120.448 119.800 -0.173 0.000 2.880 1092 Q HA 0.419 4.759 4.340 -0.000 0.000 0.213 1092 Q C 0.074 175.867 176.000 -0.344 0.000 1.071 1092 Q CA 0.109 55.797 55.803 -0.192 0.000 0.410 1092 Q CB 0.712 29.376 28.738 -0.123 0.000 4.879 1092 Q HN 0.033 nan 8.270 nan 0.000 0.281 1093 V N 0.754 120.484 119.914 -0.306 0.000 3.096 1093 V HA 0.304 4.424 4.120 -0.000 0.000 0.319 1093 V C 0.529 176.423 176.094 -0.334 0.000 1.082 1093 V CA -1.047 61.004 62.300 -0.415 0.000 1.022 1093 V CB 1.750 33.449 31.823 -0.206 0.000 1.103 1093 V HN 0.796 nan 8.190 nan 0.000 0.455 1094 C N 4.739 123.851 119.300 -0.313 0.000 2.502 1094 C HA 0.137 4.597 4.460 -0.000 0.000 0.404 1094 C C -1.631 173.259 174.990 -0.168 0.000 1.409 1094 C CA -0.718 58.160 59.018 -0.234 0.000 1.648 1094 C CB -0.503 27.182 27.740 -0.091 0.000 2.571 1094 C HN 0.777 nan 8.230 nan 0.000 0.601 1095 P HA 0.159 nan 4.420 nan 0.000 0.269 1095 P C 0.608 177.859 177.300 -0.082 0.000 1.215 1095 P CA 0.297 63.315 63.100 -0.136 0.000 0.780 1095 P CB 0.735 32.344 31.700 -0.152 0.000 0.898 1096 L N 1.039 122.232 121.223 -0.049 0.000 3.159 1096 L HA -0.279 4.061 4.340 -0.000 0.000 0.370 1096 L C 0.165 177.028 176.870 -0.012 0.000 1.458 1096 L CA 2.882 57.711 54.840 -0.017 0.000 3.093 1096 L CB -2.154 39.904 42.059 -0.002 0.000 1.152 1096 L HN 0.636 nan 8.230 nan 0.000 0.779 1097 D N -0.103 120.293 120.400 -0.006 0.000 2.590 1097 D HA 0.350 4.990 4.640 -0.000 0.000 0.280 1097 D C 0.729 177.023 176.300 -0.011 0.000 1.197 1097 D CA -0.214 53.777 54.000 -0.015 0.000 0.967 1097 D CB 0.130 40.903 40.800 -0.044 0.000 0.987 1097 D HN 0.560 nan 8.370 nan 0.000 0.508 1098 N N 1.685 120.373 118.700 -0.019 0.000 2.024 1098 N HA 0.178 4.918 4.740 -0.000 0.000 0.207 1098 N C 1.185 176.706 175.510 0.018 0.000 1.076 1098 N CA 0.404 53.441 53.050 -0.022 0.000 1.022 1098 N CB -0.165 38.302 38.487 -0.033 0.000 1.266 1098 N HN 0.367 nan 8.380 nan 0.000 0.508 1099 R N -0.193 120.320 120.500 0.022 0.000 3.442 1099 R HA -0.267 4.073 4.340 -0.000 0.000 0.216 1099 R C -0.774 175.579 176.300 0.087 0.000 0.747 1099 R CA 2.181 58.306 56.100 0.043 0.000 1.290 1099 R CB -1.411 28.910 30.300 0.036 0.000 0.787 1099 R HN 0.704 nan 8.270 nan 0.000 0.625 1100 E N 0.837 121.109 120.200 0.120 0.000 2.445 1100 E HA 0.431 4.781 4.350 -0.000 0.000 0.273 1100 E C -1.136 175.651 176.600 0.311 0.000 0.961 1100 E CA -0.340 56.183 56.400 0.206 0.000 0.807 1100 E CB 1.527 31.296 29.700 0.115 0.000 1.362 1100 E HN 0.544 nan 8.360 nan 0.000 0.453 1101 W N 0.167 121.472 121.300 0.007 0.000 3.213 1101 W HA 0.694 5.354 4.660 -0.000 0.000 0.318 1101 W C -1.453 175.091 176.519 0.041 0.000 1.248 1101 W CA -0.820 56.535 57.345 0.018 0.000 1.187 1101 W CB 0.278 29.748 29.460 0.016 0.000 1.403 1101 W HN 0.544 nan 8.180 nan 0.000 0.556 1102 E N 1.732 121.921 120.200 -0.017 0.000 2.293 1102 E HA 0.315 4.665 4.350 -0.000 0.000 0.270 1102 E C -0.454 176.130 176.600 -0.027 0.000 0.879 1102 E CA -0.776 55.529 56.400 -0.159 0.000 0.756 1102 E CB 3.101 32.767 29.700 -0.057 0.000 1.208 1102 E HN 0.248 nan 8.360 nan 0.000 0.428 1103 F N 2.811 122.604 119.950 -0.262 0.000 2.050 1103 F HA -0.093 4.434 4.527 -0.000 0.000 0.284 1103 F C 1.236 176.927 175.800 -0.182 0.000 1.194 1103 F CA 1.966 59.863 58.000 -0.172 0.000 1.131 1103 F CB -0.123 38.756 39.000 -0.203 0.000 1.009 1103 F HN 0.767 nan 8.300 nan 0.000 0.487 1104 Q N 0.810 120.494 119.800 -0.194 0.000 0.906 1104 Q HA -0.423 3.917 4.340 -0.000 0.000 0.405 1104 Q C -0.035 175.508 176.000 -0.761 0.000 1.047 1104 Q CA 0.788 56.404 55.803 -0.311 0.000 0.418 1104 Q CB -1.265 27.464 28.738 -0.014 0.000 5.308 1104 Q HN 0.487 nan 8.270 nan 0.000 0.447 1105 K N -0.378 119.838 120.400 -0.308 0.000 5.728 1105 K HA -0.177 4.143 4.320 -0.000 0.000 0.427 1105 K C -1.781 174.601 176.600 -0.363 0.000 1.056 1105 K CA 1.665 57.826 56.287 -0.211 0.000 1.274 1105 K CB -1.372 31.040 32.500 -0.146 0.000 1.831 1105 K HN 0.454 nan 8.250 nan 0.000 0.384 1106 Y N 0.000 120.278 120.300 -0.037 0.000 2.660 1106 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1106 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 1106 Y CB 0.000 38.498 38.460 0.064 0.000 1.050 1106 Y HN 0.000 nan 8.280 nan 0.000 0.758