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 3gkl_1_D DATA FIRST_RESID 1004 DATA SEQUENCE KHSISDYTEA EFLQLVATIC DADATSEEEL DKLITHFGEM TEHPSGSDLI DATA SEQUENCE YYPEEGDDDS PSGIVNTVKQ WRAANGKSGF KQ 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 1004 K HA 0.000 nan 4.320 nan 0.000 0.191 1004 K C 0.000 176.473 176.600 -0.211 0.000 0.988 1004 K CA 0.000 56.127 56.287 -0.267 0.000 0.838 1004 K CB 0.000 32.285 32.500 -0.357 0.000 1.064 1005 H N 0.323 119.436 119.070 0.072 0.000 2.622 1005 H HA 0.296 4.851 4.556 -0.001 0.000 0.269 1005 H C 0.384 175.755 175.328 0.072 0.000 0.977 1005 H CA 0.763 56.860 56.048 0.081 0.000 1.179 1005 H CB 1.292 31.080 29.762 0.043 0.000 1.458 1005 H HN 0.395 nan 8.280 nan 0.000 0.531 1006 S N -0.542 115.249 115.700 0.151 0.000 2.611 1006 S HA 0.237 4.707 4.470 -0.001 0.000 0.268 1006 S C 0.599 175.252 174.600 0.088 0.000 1.156 1006 S CA -0.714 57.539 58.200 0.088 0.000 0.817 1006 S CB 0.679 63.915 63.200 0.061 0.000 1.122 1006 S HN 0.006 nan 8.310 nan 0.000 0.466 1007 I N 1.909 122.480 120.570 0.002 0.000 2.394 1007 I HA -0.074 4.095 4.170 -0.001 0.000 0.251 1007 I C 1.781 177.931 176.117 0.055 0.000 1.136 1007 I CA 1.247 62.526 61.300 -0.035 0.000 1.425 1007 I CB -0.293 37.481 38.000 -0.377 0.000 1.079 1007 I HN 0.677 nan 8.210 nan 0.000 0.425 1008 S N -0.087 115.610 115.700 -0.004 0.000 2.701 1008 S HA -0.020 4.449 4.470 -0.001 0.000 0.220 1008 S C 0.787 175.427 174.600 0.067 0.000 0.954 1008 S CA 0.224 58.444 58.200 0.033 0.000 0.936 1008 S CB -0.392 62.801 63.200 -0.010 0.000 0.777 1008 S HN 0.375 nan 8.310 nan 0.000 0.518 1009 D N 0.436 120.872 120.400 0.060 0.000 2.349 1009 D HA 0.128 4.767 4.640 -0.001 0.000 0.224 1009 D C -0.472 175.811 176.300 -0.030 0.000 1.029 1009 D CA 0.566 54.555 54.000 -0.019 0.000 0.879 1009 D CB 0.043 40.780 40.800 -0.105 0.000 0.906 1009 D HN 0.484 nan 8.370 nan 0.000 0.528 1010 Y N 0.160 120.549 120.300 0.149 0.000 2.350 1010 Y HA 0.232 4.781 4.550 -0.001 0.000 0.338 1010 Y C 0.589 176.640 175.900 0.252 0.000 0.961 1010 Y CA -1.268 56.961 58.100 0.216 0.000 1.100 1010 Y CB 1.435 40.076 38.460 0.302 0.000 1.179 1010 Y HN -0.225 nan 8.280 nan 0.000 0.454 1011 T N -1.097 113.648 114.554 0.319 0.000 2.926 1011 T HA 0.044 4.393 4.350 -0.001 0.000 0.307 1011 T C 1.088 175.731 174.700 -0.094 0.000 1.059 1011 T CA -0.416 61.771 62.100 0.145 0.000 1.122 1011 T CB 1.309 70.227 68.868 0.084 0.000 0.972 1011 T HN 0.888 nan 8.240 nan 0.000 0.545 1012 E N 1.700 121.607 120.200 -0.488 0.000 2.086 1012 E HA -0.256 4.093 4.350 -0.001 0.000 0.200 1012 E C 2.292 178.682 176.600 -0.351 0.000 1.012 1012 E CA 1.599 57.424 56.400 -0.958 0.000 0.812 1012 E CB -0.595 28.713 29.700 -0.653 0.000 0.743 1012 E HN 0.879 nan 8.360 nan 0.000 0.453 1013 A N 0.282 123.007 122.820 -0.157 0.000 2.015 1013 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 1013 A C 1.876 179.457 177.584 -0.005 0.000 1.163 1013 A CA 1.447 53.444 52.037 -0.066 0.000 0.646 1013 A CB -0.336 18.644 19.000 -0.032 0.000 0.806 1013 A HN 0.302 nan 8.150 nan 0.000 0.448 1014 E N -1.476 118.765 120.200 0.068 0.000 2.072 1014 E HA -0.103 4.246 4.350 -0.001 0.000 0.190 1014 E C 1.644 178.321 176.600 0.127 0.000 0.982 1014 E CA 0.979 57.487 56.400 0.179 0.000 0.803 1014 E CB -0.207 29.729 29.700 0.394 0.000 0.755 1014 E HN 0.638 nan 8.360 nan 0.000 0.453 1015 F N 1.242 121.123 119.950 -0.115 0.000 2.269 1015 F HA -0.144 4.382 4.527 -0.001 0.000 0.301 1015 F C 1.896 177.616 175.800 -0.133 0.000 1.082 1015 F CA 0.763 58.611 58.000 -0.253 0.000 1.360 1015 F CB 0.016 38.933 39.000 -0.138 0.000 1.041 1015 F HN 0.043 nan 8.300 nan 0.000 0.512 1016 L N 0.172 121.341 121.223 -0.090 0.000 2.109 1016 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 1016 L C 2.184 178.971 176.870 -0.138 0.000 1.086 1016 L CA 1.792 56.558 54.840 -0.122 0.000 0.760 1016 L CB -0.973 41.039 42.059 -0.078 0.000 0.910 1016 L HN 0.284 nan 8.230 nan 0.000 0.437 1017 Q N -0.068 119.677 119.800 -0.092 0.000 2.079 1017 Q HA -0.219 4.121 4.340 -0.001 0.000 0.200 1017 Q C 2.132 178.072 176.000 -0.101 0.000 0.974 1017 Q CA 1.717 57.478 55.803 -0.070 0.000 0.840 1017 Q CB -0.379 28.350 28.738 -0.015 0.000 0.898 1017 Q HN 0.418 nan 8.270 nan 0.000 0.430 1018 L N -0.395 120.747 121.223 -0.136 0.000 2.013 1018 L HA -0.177 4.163 4.340 -0.001 0.000 0.212 1018 L C 2.036 178.766 176.870 -0.233 0.000 1.073 1018 L CA 1.882 56.624 54.840 -0.163 0.000 0.753 1018 L CB -0.847 41.092 42.059 -0.200 0.000 0.890 1018 L HN 0.186 nan 8.230 nan 0.000 0.432 1019 V N 0.262 119.964 119.914 -0.353 0.000 2.295 1019 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 1019 V C 2.813 178.764 176.094 -0.238 0.000 1.049 1019 V CA 1.674 63.773 62.300 -0.335 0.000 1.024 1019 V CB -1.368 30.259 31.823 -0.328 0.000 0.648 1019 V HN 0.652 nan 8.190 nan 0.000 0.447 1020 A N -0.965 121.748 122.820 -0.178 0.000 2.131 1020 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 1020 A C 2.308 179.824 177.584 -0.113 0.000 1.158 1020 A CA 2.345 54.303 52.037 -0.131 0.000 0.665 1020 A CB -0.630 18.312 19.000 -0.097 0.000 0.795 1020 A HN 0.530 nan 8.150 nan 0.000 0.460 1021 T N -0.429 114.057 114.554 -0.113 0.000 2.983 1021 T HA 0.097 4.447 4.350 -0.001 0.000 0.250 1021 T C 1.734 176.384 174.700 -0.083 0.000 1.037 1021 T CA 0.791 62.845 62.100 -0.077 0.000 1.142 1021 T CB -0.283 68.553 68.868 -0.053 0.000 0.876 1021 T HN 0.436 nan 8.240 nan 0.000 0.455 1022 I N 1.005 121.503 120.570 -0.120 0.000 2.185 1022 I HA -0.261 3.908 4.170 -0.001 0.000 0.246 1022 I C 2.132 178.169 176.117 -0.133 0.000 1.088 1022 I CA 1.054 62.271 61.300 -0.138 0.000 1.347 1022 I CB -0.486 37.369 38.000 -0.241 0.000 1.041 1022 I HN 0.312 nan 8.210 nan 0.000 0.415 1023 C N 0.063 119.268 119.300 -0.159 0.000 2.626 1023 C HA 0.057 4.516 4.460 -0.001 0.000 0.266 1023 C C 0.974 175.909 174.990 -0.092 0.000 1.317 1023 C CA -0.231 58.692 59.018 -0.159 0.000 1.716 1023 C CB -1.270 26.358 27.740 -0.186 0.000 1.819 1023 C HN 0.365 nan 8.230 nan 0.000 0.578 1024 D N 0.049 120.408 120.400 -0.067 0.000 2.460 1024 D HA 0.435 5.074 4.640 -0.001 0.000 0.232 1024 D C 0.741 177.026 176.300 -0.024 0.000 1.079 1024 D CA -0.038 53.936 54.000 -0.043 0.000 0.864 1024 D CB 1.328 42.103 40.800 -0.042 0.000 1.048 1024 D HN 0.173 nan 8.370 nan 0.000 0.523 1025 A N 3.752 126.564 122.820 -0.013 0.000 1.969 1025 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 1025 A C 1.695 179.274 177.584 -0.007 0.000 1.169 1025 A CA 0.873 52.909 52.037 -0.002 0.000 0.635 1025 A CB -0.134 18.869 19.000 0.005 0.000 0.810 1025 A HN 0.596 nan 8.150 nan 0.000 0.445 1026 D N 0.180 120.574 120.400 -0.011 0.000 2.354 1026 D HA -0.068 4.571 4.640 -0.001 0.000 0.216 1026 D C 2.014 178.308 176.300 -0.010 0.000 0.970 1026 D CA 0.999 54.993 54.000 -0.011 0.000 0.905 1026 D CB -0.067 40.726 40.800 -0.012 0.000 0.903 1026 D HN 0.478 nan 8.370 nan 0.000 0.508 1027 A N -0.000 122.812 122.820 -0.012 0.000 1.978 1027 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 1027 A C 1.340 178.919 177.584 -0.008 0.000 1.170 1027 A CA 1.626 53.655 52.037 -0.013 0.000 0.636 1027 A CB 0.151 19.142 19.000 -0.016 0.000 0.810 1027 A HN 0.268 nan 8.150 nan 0.000 0.448 1028 T N -1.415 113.135 114.554 -0.006 0.000 3.802 1028 T HA 0.408 4.757 4.350 -0.001 0.000 0.397 1028 T C -0.310 174.390 174.700 -0.001 0.000 1.404 1028 T CA 0.123 62.222 62.100 -0.002 0.000 1.151 1028 T CB 0.265 69.132 68.868 -0.002 0.000 1.329 1028 T HN 0.974 nan 8.240 nan 0.000 0.474 1029 S N 3.509 119.209 115.700 -0.000 0.000 2.617 1029 S HA 0.374 4.844 4.470 -0.001 0.000 0.259 1029 S C 1.012 175.613 174.600 0.001 0.000 1.301 1029 S CA -0.375 57.824 58.200 -0.001 0.000 0.984 1029 S CB 0.694 63.894 63.200 -0.000 0.000 0.954 1029 S HN 0.756 nan 8.310 nan 0.000 0.572 1030 E N 0.590 120.790 120.200 -0.001 0.000 2.371 1030 E HA -0.063 4.287 4.350 -0.001 0.000 0.194 1030 E C 2.004 178.606 176.600 0.003 0.000 1.012 1030 E CA 0.794 57.193 56.400 -0.002 0.000 0.860 1030 E CB -0.041 29.655 29.700 -0.008 0.000 0.811 1030 E HN 0.899 nan 8.360 nan 0.000 0.502 1031 E N 0.833 121.036 120.200 0.005 0.000 2.075 1031 E HA -0.106 4.243 4.350 -0.001 0.000 0.190 1031 E C 1.463 178.072 176.600 0.015 0.000 0.969 1031 E CA 0.294 56.699 56.400 0.009 0.000 0.815 1031 E CB -0.381 29.323 29.700 0.007 0.000 0.776 1031 E HN 0.134 nan 8.360 nan 0.000 0.457 1032 E N 1.178 121.385 120.200 0.012 0.000 2.103 1032 E HA -0.277 4.072 4.350 -0.001 0.000 0.229 1032 E C 2.147 178.761 176.600 0.024 0.000 1.061 1032 E CA 1.984 58.394 56.400 0.015 0.000 0.916 1032 E CB -0.484 29.222 29.700 0.010 0.000 0.806 1032 E HN 0.172 nan 8.360 nan 0.000 0.489 1033 L N 1.920 123.155 121.223 0.021 0.000 2.021 1033 L HA -0.254 4.086 4.340 -0.001 0.000 0.215 1033 L C 1.917 178.812 176.870 0.041 0.000 1.074 1033 L CA 2.091 56.948 54.840 0.028 0.000 0.760 1033 L CB -0.756 41.318 42.059 0.025 0.000 0.889 1033 L HN 0.173 nan 8.230 nan 0.000 0.433 1034 D N -0.390 120.030 120.400 0.033 0.000 2.149 1034 D HA -0.228 4.412 4.640 -0.001 0.000 0.198 1034 D C 1.973 178.309 176.300 0.059 0.000 0.990 1034 D CA 1.748 55.772 54.000 0.040 0.000 0.839 1034 D CB 0.164 40.979 40.800 0.026 0.000 0.948 1034 D HN 0.650 nan 8.370 nan 0.000 0.460 1035 K N 0.137 120.570 120.400 0.055 0.000 2.137 1035 K HA 0.011 4.330 4.320 -0.001 0.000 0.202 1035 K C 2.570 179.237 176.600 0.112 0.000 1.052 1035 K CA 0.255 56.584 56.287 0.071 0.000 0.961 1035 K CB -0.390 32.135 32.500 0.041 0.000 0.741 1035 K HN 0.140 nan 8.250 nan 0.000 0.452 1036 L N 1.557 122.840 121.223 0.100 0.000 2.079 1036 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 1036 L C 2.494 179.479 176.870 0.191 0.000 1.081 1036 L CA 1.185 56.114 54.840 0.148 0.000 0.752 1036 L CB -0.597 41.514 42.059 0.086 0.000 0.896 1036 L HN 0.186 nan 8.230 nan 0.000 0.433 1037 I N -0.896 119.756 120.570 0.138 0.000 2.676 1037 I HA -0.188 3.982 4.170 -0.001 0.000 0.259 1037 I C 2.326 178.573 176.117 0.217 0.000 1.194 1037 I CA 1.116 62.508 61.300 0.153 0.000 1.473 1037 I CB -0.643 37.426 38.000 0.116 0.000 1.096 1037 I HN 0.272 nan 8.210 nan 0.000 0.443 1038 T N -0.990 113.679 114.554 0.193 0.000 2.809 1038 T HA -0.146 4.203 4.350 -0.001 0.000 0.260 1038 T C 1.895 176.742 174.700 0.244 0.000 1.039 1038 T CA 0.839 63.050 62.100 0.184 0.000 1.141 1038 T CB -0.385 68.566 68.868 0.138 0.000 0.869 1038 T HN 0.389 nan 8.240 nan 0.000 0.437 1039 H N -0.464 118.696 119.070 0.149 0.000 2.357 1039 H HA -0.182 4.373 4.556 -0.001 0.000 0.296 1039 H C 2.124 177.577 175.328 0.209 0.000 1.108 1039 H CA 1.828 57.976 56.048 0.167 0.000 1.273 1039 H CB -0.174 29.692 29.762 0.172 0.000 1.367 1039 H HN 0.383 nan 8.280 nan 0.000 0.498 1040 F N 0.667 120.674 119.950 0.094 0.000 2.234 1040 F HA 0.084 4.611 4.527 -0.001 0.000 0.296 1040 F C 2.483 178.314 175.800 0.052 0.000 1.089 1040 F CA 1.169 59.195 58.000 0.042 0.000 1.343 1040 F CB -0.566 38.446 39.000 0.020 0.000 1.040 1040 F HN 0.062 nan 8.300 nan 0.000 0.498 1041 G N -0.077 108.833 108.800 0.183 0.000 2.448 1041 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.219 1041 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.219 1041 G C 1.507 176.389 174.900 -0.030 0.000 1.127 1041 G CA 0.899 46.026 45.100 0.046 0.000 0.766 1041 G HN 0.463 nan 8.290 nan 0.000 0.552 1042 E N -0.440 119.757 120.200 -0.005 0.000 2.051 1042 E HA -0.035 4.315 4.350 -0.001 0.000 0.189 1042 E C 2.669 179.224 176.600 -0.075 0.000 0.979 1042 E CA 0.636 57.034 56.400 -0.004 0.000 0.803 1042 E CB -0.108 29.631 29.700 0.066 0.000 0.761 1042 E HN 0.192 nan 8.360 nan 0.000 0.451 1043 M N 0.716 120.213 119.600 -0.172 0.000 2.065 1043 M HA -0.146 4.333 4.480 -0.001 0.000 0.259 1043 M C 2.712 178.872 176.300 -0.232 0.000 1.069 1043 M CA 2.075 57.251 55.300 -0.206 0.000 1.110 1043 M CB -1.796 30.660 32.600 -0.241 0.000 1.328 1043 M HN 0.231 nan 8.290 nan 0.000 0.405 1044 T N -1.713 112.655 114.554 -0.310 0.000 2.867 1044 T HA -0.115 4.234 4.350 -0.001 0.000 0.268 1044 T C 0.795 175.452 174.700 -0.071 0.000 1.057 1044 T CA 1.218 63.163 62.100 -0.257 0.000 1.136 1044 T CB -0.563 68.068 68.868 -0.396 0.000 0.874 1044 T HN 0.615 nan 8.240 nan 0.000 0.466 1045 E N -0.363 119.803 120.200 -0.056 0.000 2.885 1045 E HA -0.309 4.040 4.350 -0.001 0.000 0.267 1045 E C 0.030 176.621 176.600 -0.015 0.000 1.100 1045 E CA 0.688 57.102 56.400 0.023 0.000 0.779 1045 E CB -2.521 27.232 29.700 0.089 0.000 1.383 1045 E HN 0.874 nan 8.360 nan 0.000 0.443 1046 H N 0.986 119.875 119.070 -0.301 0.000 2.886 1046 H HA 0.040 4.595 4.556 -0.001 0.000 0.329 1046 H C -0.926 174.180 175.328 -0.370 0.000 1.044 1046 H CA -0.991 54.660 56.048 -0.662 0.000 1.456 1046 H CB 1.023 30.374 29.762 -0.685 0.000 1.464 1046 H HN -0.114 nan 8.280 nan 0.000 0.573 1047 P HA -0.154 nan 4.420 nan 0.000 0.216 1047 P C 1.209 178.573 177.300 0.108 0.000 1.150 1047 P CA 1.102 64.184 63.100 -0.031 0.000 0.837 1047 P CB 0.288 31.933 31.700 -0.092 0.000 0.786 1048 S N -1.400 114.476 115.700 0.293 0.000 2.481 1048 S HA 0.172 4.642 4.470 -0.001 0.000 0.231 1048 S C 1.537 176.144 174.600 0.013 0.000 0.996 1048 S CA 0.862 59.093 58.200 0.052 0.000 0.942 1048 S CB -1.099 62.018 63.200 -0.138 0.000 0.768 1048 S HN 0.513 nan 8.310 nan 0.000 0.520 1049 G N 1.511 110.333 108.800 0.037 0.000 2.651 1049 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.315 1049 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.315 1049 G C 1.010 175.990 174.900 0.133 0.000 1.258 1049 G CA 0.956 46.111 45.100 0.092 0.000 1.002 1049 G HN 0.979 nan 8.290 nan 0.000 0.551 1050 S N 0.235 116.021 115.700 0.144 0.000 2.575 1050 S HA 0.181 4.650 4.470 -0.001 0.000 0.215 1050 S C 1.384 176.090 174.600 0.177 0.000 0.966 1050 S CA 1.228 59.519 58.200 0.151 0.000 0.911 1050 S CB 0.338 63.668 63.200 0.217 0.000 0.780 1050 S HN 0.514 nan 8.310 nan 0.000 0.514 1051 D N 2.727 123.218 120.400 0.152 0.000 2.182 1051 D HA -0.034 4.605 4.640 -0.001 0.000 0.201 1051 D C 1.765 178.110 176.300 0.074 0.000 0.986 1051 D CA 0.724 54.835 54.000 0.184 0.000 0.847 1051 D CB -0.480 40.382 40.800 0.102 0.000 0.942 1051 D HN 0.386 nan 8.370 nan 0.000 0.467 1052 L N 0.048 121.251 121.223 -0.033 0.000 2.129 1052 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 1052 L C 2.191 178.972 176.870 -0.149 0.000 1.087 1052 L CA 0.816 55.595 54.840 -0.102 0.000 0.757 1052 L CB -0.328 41.645 42.059 -0.142 0.000 0.896 1052 L HN 0.043 nan 8.230 nan 0.000 0.434 1053 I N -2.215 118.214 120.570 -0.235 0.000 2.400 1053 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 1053 I C 1.667 177.406 176.117 -0.630 0.000 1.109 1053 I CA 1.346 62.323 61.300 -0.539 0.000 1.425 1053 I CB -0.083 37.398 38.000 -0.865 0.000 1.094 1053 I HN 0.081 nan 8.210 nan 0.000 0.425 1054 Y N -2.349 117.913 120.300 -0.064 0.000 2.444 1054 Y HA 0.226 4.775 4.550 -0.001 0.000 0.252 1054 Y C 0.079 175.755 175.900 -0.375 0.000 1.091 1054 Y CA -0.413 57.577 58.100 -0.184 0.000 1.276 1054 Y CB 0.167 38.529 38.460 -0.163 0.000 1.170 1054 Y HN -0.041 nan 8.280 nan 0.000 0.517 1055 Y N 2.019 122.356 120.300 0.062 0.000 2.562 1055 Y HA 0.408 4.957 4.550 -0.001 0.000 0.363 1055 Y C -2.667 173.229 175.900 -0.008 0.000 0.991 1055 Y CA -3.589 54.529 58.100 0.030 0.000 1.121 1055 Y CB 0.172 38.654 38.460 0.036 0.000 1.159 1055 Y HN -0.096 nan 8.280 nan 0.000 0.651 1056 P HA 0.172 nan 4.420 nan 0.000 0.278 1056 P C -0.122 177.193 177.300 0.024 0.000 1.238 1056 P CA -0.306 62.797 63.100 0.004 0.000 0.794 1056 P CB 1.640 33.313 31.700 -0.044 0.000 0.955 1057 E N 0.230 120.443 120.200 0.021 0.000 2.318 1057 E HA 0.083 4.432 4.350 -0.001 0.000 0.265 1057 E C -0.050 176.563 176.600 0.021 0.000 1.069 1057 E CA -0.745 55.673 56.400 0.031 0.000 0.893 1057 E CB 0.633 30.353 29.700 0.033 0.000 1.076 1057 E HN 0.464 nan 8.360 nan 0.000 0.414 1058 E N 0.598 120.813 120.200 0.024 0.000 2.603 1058 E HA -0.063 4.286 4.350 -0.001 0.000 0.242 1058 E C 0.287 176.897 176.600 0.016 0.000 1.083 1058 E CA 0.952 57.362 56.400 0.017 0.000 0.950 1058 E CB -0.482 29.230 29.700 0.019 0.000 0.952 1058 E HN 0.732 nan 8.360 nan 0.000 0.498 1059 G N 3.856 112.662 108.800 0.010 0.000 2.168 1059 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.197 1059 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.197 1059 G C -0.371 174.535 174.900 0.011 0.000 0.997 1059 G CA -0.099 45.007 45.100 0.011 0.000 0.658 1059 G HN 0.608 nan 8.290 nan 0.000 0.513 1060 D N 0.745 121.149 120.400 0.008 0.000 2.225 1060 D HA 0.481 5.121 4.640 -0.001 0.000 0.249 1060 D C -0.370 175.927 176.300 -0.004 0.000 1.052 1060 D CA -0.171 53.833 54.000 0.007 0.000 0.909 1060 D CB 1.525 42.327 40.800 0.003 0.000 1.186 1060 D HN 0.148 nan 8.370 nan 0.000 0.431 1061 D N 0.521 120.920 120.400 -0.002 0.000 2.295 1061 D HA 0.056 4.696 4.640 -0.001 0.000 0.248 1061 D C -0.054 176.229 176.300 -0.028 0.000 1.154 1061 D CA -0.434 53.559 54.000 -0.012 0.000 0.857 1061 D CB 0.732 41.531 40.800 -0.002 0.000 1.117 1061 D HN 0.213 nan 8.370 nan 0.000 0.468 1062 D N 1.209 121.581 120.400 -0.047 0.000 2.424 1062 D HA 0.013 4.653 4.640 -0.001 0.000 0.220 1062 D C 0.120 176.366 176.300 -0.089 0.000 1.150 1062 D CA -0.391 53.563 54.000 -0.076 0.000 0.831 1062 D CB -0.533 40.212 40.800 -0.093 0.000 0.981 1062 D HN 0.211 nan 8.370 nan 0.000 0.500 1063 S N 0.044 115.705 115.700 -0.066 0.000 2.593 1063 S HA 0.245 4.714 4.470 -0.001 0.000 0.269 1063 S C -1.581 172.976 174.600 -0.072 0.000 1.334 1063 S CA -0.847 57.312 58.200 -0.068 0.000 1.015 1063 S CB 1.577 64.750 63.200 -0.046 0.000 0.912 1063 S HN -0.217 nan 8.310 nan 0.000 0.541 1064 P HA -0.077 nan 4.420 nan 0.000 0.216 1064 P C 1.473 178.746 177.300 -0.045 0.000 1.153 1064 P CA 1.389 64.436 63.100 -0.088 0.000 0.858 1064 P CB -0.156 31.484 31.700 -0.099 0.000 0.789 1065 S N -0.875 114.807 115.700 -0.029 0.000 2.423 1065 S HA -0.063 4.406 4.470 -0.001 0.000 0.231 1065 S C 2.151 176.762 174.600 0.019 0.000 1.014 1065 S CA 1.341 59.540 58.200 -0.001 0.000 0.965 1065 S CB -1.350 61.846 63.200 -0.006 0.000 0.785 1065 S HN 0.287 nan 8.310 nan 0.000 0.495 1066 G N 1.101 109.903 108.800 0.002 0.000 2.432 1066 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.219 1066 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.219 1066 G C 1.293 176.212 174.900 0.032 0.000 1.135 1066 G CA 0.536 45.643 45.100 0.012 0.000 0.767 1066 G HN 0.485 nan 8.290 nan 0.000 0.550 1067 I N -0.353 120.232 120.570 0.026 0.000 2.512 1067 I HA -0.027 4.142 4.170 -0.001 0.000 0.247 1067 I C 2.679 178.884 176.117 0.147 0.000 1.094 1067 I CA 0.046 61.375 61.300 0.048 0.000 1.427 1067 I CB -0.134 37.857 38.000 -0.015 0.000 1.149 1067 I HN -0.014 nan 8.210 nan 0.000 0.438 1068 V N 1.421 121.433 119.914 0.163 0.000 2.226 1068 V HA -0.468 3.652 4.120 -0.001 0.000 0.254 1068 V C 2.264 178.511 176.094 0.254 0.000 1.065 1068 V CA 2.581 65.043 62.300 0.269 0.000 1.039 1068 V CB -1.094 30.856 31.823 0.212 0.000 0.653 1068 V HN 0.558 nan 8.190 nan 0.000 0.450 1069 N N 0.143 118.943 118.700 0.167 0.000 2.103 1069 N HA -0.300 4.440 4.740 -0.001 0.000 0.200 1069 N C 1.788 177.398 175.510 0.167 0.000 1.016 1069 N CA 3.078 56.217 53.050 0.149 0.000 0.890 1069 N CB -0.284 38.262 38.487 0.099 0.000 1.075 1069 N HN 0.760 nan 8.380 nan 0.000 0.506 1070 T N -1.137 113.506 114.554 0.149 0.000 2.962 1070 T HA -0.008 4.341 4.350 -0.001 0.000 0.270 1070 T C 2.145 176.983 174.700 0.231 0.000 1.088 1070 T CA 0.853 63.048 62.100 0.159 0.000 1.127 1070 T CB -0.392 68.537 68.868 0.100 0.000 0.883 1070 T HN 0.006 nan 8.240 nan 0.000 0.493 1071 V N 0.257 120.312 119.914 0.234 0.000 2.239 1071 V HA 0.109 4.228 4.120 -0.001 0.000 0.242 1071 V C 1.183 177.433 176.094 0.260 0.000 1.038 1071 V CA 1.272 63.733 62.300 0.268 0.000 1.002 1071 V CB -0.143 31.829 31.823 0.248 0.000 0.641 1071 V HN 0.598 nan 8.190 nan 0.000 0.449 1072 K N -2.791 117.743 120.400 0.224 0.000 0.000 1072 K HA 0.380 4.700 4.320 -0.001 0.000 0.000 1072 K C -1.255 nan 176.600 nan 0.000 0.000 1072 K CA 0.051 56.441 56.287 0.172 0.000 0.000 1072 K CB 1.342 33.987 32.500 0.242 0.000 0.000 1072 K HN 0.235 nan 8.250 nan 0.000 0.000 1073 Q N -1.745 118.151 119.800 0.160 0.000 0.000 1073 Q HA 0.007 4.347 4.340 -0.001 0.000 0.000 1073 Q C 1.142 177.228 176.000 0.143 0.000 0.000 1073 Q CA 0.729 56.611 55.803 0.132 0.000 0.000 1073 Q CB -0.386 28.431 28.738 0.131 0.000 0.000 1073 Q HN 0.658 nan 8.270 nan 0.000 0.000 1074 W N 3.286 124.609 121.300 0.039 0.000 2.418 1074 W HA 0.049 4.708 4.660 -0.001 0.000 0.319 1074 W C 2.274 178.771 176.519 -0.037 0.000 1.183 1074 W CA 2.186 59.542 57.345 0.019 0.000 1.327 1074 W CB -0.172 29.336 29.460 0.079 0.000 1.163 1074 W HN 0.040 nan 8.180 nan 0.000 0.479 1075 R N 0.141 120.649 120.500 0.015 0.000 2.162 1075 R HA -0.263 4.076 4.340 -0.001 0.000 0.245 1075 R C 2.271 178.389 176.300 -0.305 0.000 1.129 1075 R CA 2.474 58.414 56.100 -0.267 0.000 0.940 1075 R CB -1.281 28.971 30.300 -0.080 0.000 0.875 1075 R HN 0.291 nan 8.270 nan 0.000 0.437 1076 A N 0.162 122.885 122.820 -0.161 0.000 2.172 1076 A HA 0.050 4.369 4.320 -0.001 0.000 0.216 1076 A C 1.977 179.470 177.584 -0.152 0.000 1.154 1076 A CA 1.325 53.282 52.037 -0.133 0.000 0.701 1076 A CB -0.262 18.699 19.000 -0.064 0.000 0.789 1076 A HN 0.449 nan 8.150 nan 0.000 0.465 1077 A N -0.628 122.067 122.820 -0.209 0.000 2.218 1077 A HA 0.102 4.422 4.320 -0.001 0.000 0.209 1077 A C 1.104 178.518 177.584 -0.284 0.000 1.168 1077 A CA 0.343 52.257 52.037 -0.205 0.000 0.804 1077 A CB -0.097 18.794 19.000 -0.181 0.000 0.834 1077 A HN 0.483 nan 8.150 nan 0.000 0.482 1078 N N -0.604 117.857 118.700 -0.398 0.000 2.416 1078 N HA 0.217 4.957 4.740 -0.001 0.000 0.267 1078 N C 1.063 176.396 175.510 -0.295 0.000 1.294 1078 N CA 0.618 53.420 53.050 -0.413 0.000 0.891 1078 N CB 0.959 39.022 38.487 -0.707 0.000 1.238 1078 N HN 0.457 nan 8.380 nan 0.000 0.508 1079 G N 1.605 110.277 108.800 -0.214 0.000 2.494 1079 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.252 1079 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.252 1079 G C 0.457 175.265 174.900 -0.153 0.000 1.025 1079 G CA 0.673 45.679 45.100 -0.156 0.000 0.638 1079 G HN 0.344 nan 8.290 nan 0.000 0.544 1080 K N 1.393 121.677 120.400 -0.193 0.000 2.457 1080 K HA 0.254 4.573 4.320 -0.001 0.000 0.269 1080 K C 0.923 177.438 176.600 -0.142 0.000 0.969 1080 K CA 0.641 56.831 56.287 -0.161 0.000 0.921 1080 K CB 0.010 32.401 32.500 -0.182 0.000 0.940 1080 K HN 0.461 nan 8.250 nan 0.000 0.517 1081 S N 0.442 116.067 115.700 -0.125 0.000 2.549 1081 S HA 0.155 4.625 4.470 -0.001 0.000 0.286 1081 S C 0.734 175.220 174.600 -0.191 0.000 1.314 1081 S CA -0.451 57.674 58.200 -0.125 0.000 1.062 1081 S CB 0.960 64.099 63.200 -0.101 0.000 0.865 1081 S HN 0.700 nan 8.310 nan 0.000 0.498 1082 G N 0.959 109.651 108.800 -0.178 0.000 2.641 1082 G HA2 0.624 4.584 3.960 -0.001 0.000 0.239 1082 G HA3 0.624 4.584 3.960 -0.001 0.000 0.239 1082 G C -0.642 174.103 174.900 -0.258 0.000 1.402 1082 G CA -1.013 43.922 45.100 -0.274 0.000 1.046 1082 G HN 0.557 nan 8.290 nan 0.000 0.565 1083 F N 0.079 120.010 119.950 -0.031 0.000 2.370 1083 F HA 0.364 4.890 4.527 -0.001 0.000 0.324 1083 F C 1.118 176.927 175.800 0.016 0.000 1.116 1083 F CA -0.433 57.561 58.000 -0.010 0.000 1.123 1083 F CB 1.186 40.188 39.000 0.004 0.000 1.238 1083 F HN 0.075 nan 8.300 nan 0.000 0.536 1084 K N 2.460 123.022 120.400 0.270 0.000 2.412 1084 K HA 0.121 4.440 4.320 -0.001 0.000 0.281 1084 K C -0.558 176.119 176.600 0.130 0.000 1.027 1084 K CA -0.011 56.370 56.287 0.157 0.000 0.989 1084 K CB 0.376 32.955 32.500 0.131 0.000 0.935 1084 K HN 0.606 nan 8.250 nan 0.000 0.475 1085 Q N 0.000 119.852 119.800 0.087 0.000 2.315 1085 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 1085 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 1085 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 1085 Q HN 0.000 nan 8.270 nan 0.000 0.481