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 3gjn_1_D DATA FIRST_RESID 1004 DATA SEQUENCE KHSISDYTEA EFLQLVTTIC DAEATSEEEL DKLITHFEEM TEHPSGSDLI DATA SEQUENCE YWPKEGDDDS 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 0.000 176.704 176.600 0.173 0.000 0.988 1004 K CA 0.000 56.318 56.287 0.051 0.000 0.838 1004 K CB 0.000 32.528 32.500 0.047 0.000 1.064 1005 H N 0.102 119.204 119.070 0.054 0.000 2.370 1005 H HA 0.235 4.790 4.556 -0.002 0.000 0.304 1005 H C 0.515 175.899 175.328 0.093 0.000 1.055 1005 H CA 1.899 57.993 56.048 0.077 0.000 1.373 1005 H CB 0.542 30.325 29.762 0.035 0.000 1.423 1005 H HN 0.267 nan 8.280 nan 0.000 0.533 1006 S N -0.366 115.266 115.700 -0.113 0.000 2.704 1006 S HA 0.227 4.696 4.470 -0.002 0.000 0.296 1006 S C 1.324 175.936 174.600 0.020 0.000 1.138 1006 S CA -0.298 57.826 58.200 -0.126 0.000 0.875 1006 S CB 0.974 64.103 63.200 -0.119 0.000 1.151 1006 S HN 0.219 nan 8.310 nan 0.000 0.500 1007 I N 0.092 120.646 120.570 -0.027 0.000 2.315 1007 I HA -0.109 4.060 4.170 -0.002 0.000 0.251 1007 I C 1.903 178.060 176.117 0.066 0.000 1.125 1007 I CA 1.499 62.802 61.300 0.005 0.000 1.392 1007 I CB -2.779 34.974 38.000 -0.411 0.000 1.065 1007 I HN 0.593 nan 8.210 nan 0.000 0.424 1008 S N 1.098 116.781 115.700 -0.028 0.000 2.493 1008 S HA -0.135 4.334 4.470 -0.002 0.000 0.243 1008 S C 1.195 175.826 174.600 0.052 0.000 0.991 1008 S CA 1.268 59.469 58.200 0.002 0.000 0.957 1008 S CB -0.454 62.735 63.200 -0.018 0.000 0.756 1008 S HN 0.568 nan 8.310 nan 0.000 0.521 1009 D N -0.343 120.081 120.400 0.040 0.000 2.339 1009 D HA 0.108 4.747 4.640 -0.002 0.000 0.217 1009 D C -0.390 175.841 176.300 -0.116 0.000 1.050 1009 D CA 0.221 54.200 54.000 -0.035 0.000 0.856 1009 D CB 0.136 40.887 40.800 -0.082 0.000 0.922 1009 D HN 0.405 nan 8.370 nan 0.000 0.518 1010 Y N 1.130 121.537 120.300 0.179 0.000 2.342 1010 Y HA 0.179 4.728 4.550 -0.001 0.000 0.334 1010 Y C 1.270 177.335 175.900 0.276 0.000 1.067 1010 Y CA -0.939 57.314 58.100 0.254 0.000 1.128 1010 Y CB 1.166 39.852 38.460 0.377 0.000 1.200 1010 Y HN -0.256 nan 8.280 nan 0.000 0.464 1011 T N -1.369 113.383 114.554 0.330 0.000 2.913 1011 T HA 0.090 4.439 4.350 -0.002 0.000 0.297 1011 T C 1.100 175.801 174.700 0.002 0.000 1.029 1011 T CA -0.533 61.678 62.100 0.185 0.000 1.104 1011 T CB 1.252 70.183 68.868 0.104 0.000 0.964 1011 T HN 0.888 nan 8.240 nan 0.000 0.532 1012 E N 1.892 121.874 120.200 -0.364 0.000 2.108 1012 E HA -0.281 4.068 4.350 -0.002 0.000 0.203 1012 E C 2.309 178.741 176.600 -0.280 0.000 1.022 1012 E CA 1.756 57.697 56.400 -0.766 0.000 0.823 1012 E CB -0.654 28.665 29.700 -0.635 0.000 0.744 1012 E HN 0.882 nan 8.360 nan 0.000 0.456 1013 A N 0.548 123.297 122.820 -0.118 0.000 1.908 1013 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 1013 A C 2.006 179.594 177.584 0.007 0.000 1.181 1013 A CA 1.841 53.851 52.037 -0.045 0.000 0.627 1013 A CB -0.584 18.407 19.000 -0.015 0.000 0.818 1013 A HN 0.375 nan 8.150 nan 0.000 0.445 1014 E N -1.546 118.707 120.200 0.088 0.000 2.031 1014 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 1014 E C 1.772 178.467 176.600 0.158 0.000 0.994 1014 E CA 1.334 57.856 56.400 0.203 0.000 0.800 1014 E CB -0.263 29.680 29.700 0.405 0.000 0.752 1014 E HN 0.631 nan 8.360 nan 0.000 0.447 1015 F N 1.029 120.938 119.950 -0.069 0.000 2.171 1015 F HA -0.198 4.329 4.527 -0.001 0.000 0.300 1015 F C 2.054 177.753 175.800 -0.169 0.000 1.090 1015 F CA 0.812 58.632 58.000 -0.301 0.000 1.293 1015 F CB -0.248 38.622 39.000 -0.217 0.000 1.013 1015 F HN 0.028 nan 8.300 nan 0.000 0.486 1016 L N 0.738 121.911 121.223 -0.083 0.000 1.978 1016 L HA -0.298 4.041 4.340 -0.002 0.000 0.218 1016 L C 2.611 179.384 176.870 -0.161 0.000 1.075 1016 L CA 2.585 57.352 54.840 -0.121 0.000 0.767 1016 L CB -1.294 40.719 42.059 -0.076 0.000 0.890 1016 L HN 0.423 nan 8.230 nan 0.000 0.434 1017 Q N -1.135 118.601 119.800 -0.107 0.000 2.124 1017 Q HA -0.252 4.087 4.340 -0.002 0.000 0.202 1017 Q C 2.202 178.123 176.000 -0.132 0.000 0.977 1017 Q CA 2.204 57.956 55.803 -0.086 0.000 0.850 1017 Q CB -0.522 28.202 28.738 -0.023 0.000 0.901 1017 Q HN 0.516 nan 8.270 nan 0.000 0.429 1018 L N 0.096 121.197 121.223 -0.204 0.000 1.990 1018 L HA -0.173 4.166 4.340 -0.002 0.000 0.213 1018 L C 2.184 178.863 176.870 -0.318 0.000 1.072 1018 L CA 1.884 56.567 54.840 -0.262 0.000 0.755 1018 L CB -0.746 41.059 42.059 -0.423 0.000 0.889 1018 L HN 0.219 nan 8.230 nan 0.000 0.432 1019 V N -0.848 118.789 119.914 -0.462 0.000 2.392 1019 V HA -0.307 3.812 4.120 -0.002 0.000 0.249 1019 V C 2.480 178.414 176.094 -0.265 0.000 1.059 1019 V CA 2.215 64.280 62.300 -0.392 0.000 1.051 1019 V CB -1.369 30.237 31.823 -0.362 0.000 0.658 1019 V HN 0.580 nan 8.190 nan 0.000 0.455 1020 T N -0.383 114.050 114.554 -0.201 0.000 2.867 1020 T HA -0.149 4.200 4.350 -0.002 0.000 0.268 1020 T C 1.978 176.603 174.700 -0.125 0.000 1.057 1020 T CA 1.978 63.993 62.100 -0.143 0.000 1.136 1020 T CB -0.247 68.559 68.868 -0.104 0.000 0.874 1020 T HN 0.599 nan 8.240 nan 0.000 0.466 1021 T N 2.212 116.695 114.554 -0.119 0.000 2.732 1021 T HA 0.085 4.434 4.350 -0.002 0.000 0.261 1021 T C 1.968 176.610 174.700 -0.096 0.000 1.040 1021 T CA 0.732 62.781 62.100 -0.085 0.000 1.145 1021 T CB -0.361 68.474 68.868 -0.054 0.000 0.866 1021 T HN 0.288 nan 8.240 nan 0.000 0.427 1022 I N 1.238 121.728 120.570 -0.134 0.000 2.091 1022 I HA -0.297 3.872 4.170 -0.002 0.000 0.240 1022 I C 2.453 178.484 176.117 -0.143 0.000 1.046 1022 I CA 1.279 62.492 61.300 -0.144 0.000 1.306 1022 I CB -0.722 37.121 38.000 -0.262 0.000 1.018 1022 I HN 0.320 nan 8.210 nan 0.000 0.404 1023 C N 0.316 119.494 119.300 -0.203 0.000 2.443 1023 C HA -0.088 4.371 4.460 -0.002 0.000 0.290 1023 C C 1.103 176.023 174.990 -0.117 0.000 1.476 1023 C CA 0.068 58.967 59.018 -0.198 0.000 1.772 1023 C CB -1.583 26.022 27.740 -0.225 0.000 1.714 1023 C HN 0.395 nan 8.230 nan 0.000 0.562 1024 D N 0.761 121.110 120.400 -0.085 0.000 2.473 1024 D HA 0.468 5.107 4.640 -0.002 0.000 0.226 1024 D C 0.014 176.293 176.300 -0.034 0.000 1.089 1024 D CA 0.064 54.029 54.000 -0.058 0.000 0.883 1024 D CB 0.689 41.457 40.800 -0.054 0.000 1.029 1024 D HN 0.308 nan 8.370 nan 0.000 0.517 1025 A N 3.436 126.243 122.820 -0.022 0.000 2.466 1025 A HA 0.340 4.659 4.320 -0.002 0.000 0.238 1025 A C 0.979 178.554 177.584 -0.016 0.000 1.074 1025 A CA 0.406 52.437 52.037 -0.009 0.000 0.774 1025 A CB 0.200 19.197 19.000 -0.005 0.000 1.015 1025 A HN 0.806 nan 8.150 nan 0.000 0.498 1026 E N -1.107 119.086 120.200 -0.012 0.000 4.287 1026 E HA -0.250 4.100 4.350 -0.002 0.000 0.324 1026 E C 1.169 177.761 176.600 -0.013 0.000 0.615 1026 E CA 1.171 57.563 56.400 -0.013 0.000 1.912 1026 E CB -1.738 27.952 29.700 -0.017 0.000 1.832 1026 E HN 1.015 nan 8.360 nan 0.000 0.494 1027 A N 0.699 123.510 122.820 -0.015 0.000 2.081 1027 A HA 0.152 4.471 4.320 -0.002 0.000 0.214 1027 A C 1.124 178.704 177.584 -0.007 0.000 1.158 1027 A CA 1.411 53.440 52.037 -0.013 0.000 0.724 1027 A CB 0.125 19.113 19.000 -0.020 0.000 0.826 1027 A HN 0.325 nan 8.150 nan 0.000 0.463 1028 T N -1.578 112.973 114.554 -0.005 0.000 2.876 1028 T HA 0.549 4.899 4.350 -0.002 0.000 0.289 1028 T C 0.139 174.839 174.700 0.001 0.000 1.014 1028 T CA 0.064 62.165 62.100 0.001 0.000 0.986 1028 T CB 1.512 70.383 68.868 0.005 0.000 1.021 1028 T HN 0.514 nan 8.240 nan 0.000 0.458 1029 S N 1.827 117.529 115.700 0.003 0.000 2.617 1029 S HA 0.157 4.626 4.470 -0.002 0.000 0.255 1029 S C 0.999 175.601 174.600 0.003 0.000 1.318 1029 S CA -0.445 57.756 58.200 0.002 0.000 0.978 1029 S CB 0.228 63.430 63.200 0.003 0.000 0.961 1029 S HN 0.762 nan 8.310 nan 0.000 0.582 1030 E N 1.031 121.231 120.200 -0.000 0.000 2.158 1030 E HA -0.088 4.261 4.350 -0.002 0.000 0.191 1030 E C 2.065 178.667 176.600 0.005 0.000 0.982 1030 E CA 1.310 57.709 56.400 -0.002 0.000 0.823 1030 E CB -0.383 29.312 29.700 -0.008 0.000 0.766 1030 E HN 0.883 nan 8.360 nan 0.000 0.468 1031 E N 1.262 121.466 120.200 0.007 0.000 2.072 1031 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 1031 E C 1.910 178.522 176.600 0.019 0.000 0.985 1031 E CA 0.917 57.324 56.400 0.012 0.000 0.801 1031 E CB -0.291 29.416 29.700 0.011 0.000 0.750 1031 E HN 0.288 nan 8.360 nan 0.000 0.452 1032 E N 0.749 120.960 120.200 0.018 0.000 2.110 1032 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 1032 E C 2.062 178.682 176.600 0.034 0.000 0.988 1032 E CA 0.846 57.260 56.400 0.024 0.000 0.804 1032 E CB -0.081 29.630 29.700 0.020 0.000 0.745 1032 E HN 0.136 nan 8.360 nan 0.000 0.458 1033 L N 1.268 122.508 121.223 0.029 0.000 2.109 1033 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 1033 L C 1.508 178.410 176.870 0.053 0.000 1.086 1033 L CA 1.634 56.497 54.840 0.038 0.000 0.760 1033 L CB -0.155 41.921 42.059 0.028 0.000 0.910 1033 L HN -0.054 nan 8.230 nan 0.000 0.437 1034 D N 0.388 120.813 120.400 0.041 0.000 2.116 1034 D HA -0.244 4.395 4.640 -0.002 0.000 0.193 1034 D C 2.028 178.374 176.300 0.076 0.000 0.998 1034 D CA 2.038 56.067 54.000 0.049 0.000 0.836 1034 D CB -0.019 40.801 40.800 0.033 0.000 0.951 1034 D HN 0.511 nan 8.370 nan 0.000 0.449 1035 K N 0.387 120.831 120.400 0.072 0.000 2.103 1035 K HA -0.003 4.316 4.320 -0.002 0.000 0.204 1035 K C 2.392 179.081 176.600 0.149 0.000 1.052 1035 K CA 0.644 56.986 56.287 0.091 0.000 0.945 1035 K CB -0.359 32.177 32.500 0.060 0.000 0.722 1035 K HN 0.126 nan 8.250 nan 0.000 0.443 1036 L N 0.976 122.284 121.223 0.142 0.000 2.201 1036 L HA -0.069 4.270 4.340 -0.002 0.000 0.212 1036 L C 2.300 179.308 176.870 0.229 0.000 1.105 1036 L CA 0.922 55.881 54.840 0.198 0.000 0.775 1036 L CB -0.467 41.662 42.059 0.115 0.000 0.913 1036 L HN 0.120 nan 8.230 nan 0.000 0.440 1037 I N -0.656 120.019 120.570 0.175 0.000 2.439 1037 I HA -0.189 3.980 4.170 -0.002 0.000 0.251 1037 I C 2.323 178.598 176.117 0.263 0.000 1.139 1037 I CA 1.145 62.567 61.300 0.204 0.000 1.438 1037 I CB -0.382 37.711 38.000 0.155 0.000 1.085 1037 I HN 0.228 nan 8.210 nan 0.000 0.427 1038 T N -1.382 113.304 114.554 0.220 0.000 2.852 1038 T HA -0.154 4.195 4.350 -0.002 0.000 0.256 1038 T C 1.857 176.707 174.700 0.249 0.000 1.038 1038 T CA 0.930 63.147 62.100 0.195 0.000 1.141 1038 T CB -0.474 68.478 68.868 0.139 0.000 0.869 1038 T HN 0.403 nan 8.240 nan 0.000 0.439 1039 H N 0.015 119.178 119.070 0.154 0.000 2.289 1039 H HA -0.197 4.358 4.556 -0.002 0.000 0.294 1039 H C 2.197 177.645 175.328 0.199 0.000 1.095 1039 H CA 1.948 58.098 56.048 0.170 0.000 1.256 1039 H CB -0.319 29.555 29.762 0.187 0.000 1.359 1039 H HN 0.338 nan 8.280 nan 0.000 0.487 1040 F N 1.801 121.800 119.950 0.082 0.000 2.091 1040 F HA -0.242 4.285 4.527 -0.001 0.000 0.299 1040 F C 2.433 178.284 175.800 0.086 0.000 1.103 1040 F CA 2.110 60.144 58.000 0.057 0.000 1.228 1040 F CB -0.309 38.708 39.000 0.028 0.000 0.984 1040 F HN 0.242 nan 8.300 nan 0.000 0.477 1041 E N -0.215 120.035 120.200 0.083 0.000 2.110 1041 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 1041 E C 2.093 178.652 176.600 -0.067 0.000 0.988 1041 E CA 1.658 58.054 56.400 -0.006 0.000 0.804 1041 E CB -0.236 29.541 29.700 0.128 0.000 0.745 1041 E HN 0.621 nan 8.360 nan 0.000 0.458 1042 E N -0.194 119.998 120.200 -0.012 0.000 2.158 1042 E HA -0.090 4.259 4.350 -0.002 0.000 0.191 1042 E C 2.011 178.564 176.600 -0.077 0.000 0.982 1042 E CA 0.632 57.027 56.400 -0.008 0.000 0.823 1042 E CB 0.149 29.895 29.700 0.076 0.000 0.766 1042 E HN 0.178 nan 8.360 nan 0.000 0.468 1043 M N 0.312 119.825 119.600 -0.144 0.000 2.254 1043 M HA -0.078 4.401 4.480 -0.002 0.000 0.265 1043 M C 2.431 178.583 176.300 -0.246 0.000 1.066 1043 M CA 1.517 56.704 55.300 -0.188 0.000 1.123 1043 M CB -1.039 31.443 32.600 -0.197 0.000 1.388 1043 M HN 0.199 nan 8.290 nan 0.000 0.425 1044 T N -2.849 111.528 114.554 -0.294 0.000 3.010 1044 T HA 0.063 4.412 4.350 -0.002 0.000 0.252 1044 T C 0.758 175.404 174.700 -0.089 0.000 1.047 1044 T CA 0.603 62.539 62.100 -0.273 0.000 1.140 1044 T CB -0.110 68.487 68.868 -0.451 0.000 0.885 1044 T HN 0.460 nan 8.240 nan 0.000 0.464 1045 E N -0.060 120.084 120.200 -0.092 0.000 2.883 1045 E HA -0.257 4.092 4.350 -0.002 0.000 0.271 1045 E C -0.114 176.413 176.600 -0.121 0.000 1.049 1045 E CA 0.532 56.925 56.400 -0.011 0.000 0.817 1045 E CB -2.377 27.376 29.700 0.089 0.000 1.407 1045 E HN 0.851 nan 8.360 nan 0.000 0.434 1046 H N 0.379 119.195 119.070 -0.423 0.000 2.803 1046 H HA 0.058 4.613 4.556 -0.001 0.000 0.330 1046 H C -1.189 173.859 175.328 -0.467 0.000 1.057 1046 H CA -1.348 54.194 56.048 -0.843 0.000 1.458 1046 H CB 0.975 30.315 29.762 -0.704 0.000 1.470 1046 H HN -0.114 nan 8.280 nan 0.000 0.560 1047 P HA -0.101 nan 4.420 nan 0.000 0.225 1047 P C 0.848 178.183 177.300 0.059 0.000 1.148 1047 P CA 0.869 63.937 63.100 -0.053 0.000 0.779 1047 P CB 0.396 32.060 31.700 -0.058 0.000 0.780 1048 S N -1.030 114.772 115.700 0.169 0.000 2.515 1048 S HA 0.173 4.642 4.470 -0.002 0.000 0.231 1048 S C 1.649 176.272 174.600 0.038 0.000 0.987 1048 S CA 0.697 58.910 58.200 0.023 0.000 0.936 1048 S CB -0.961 62.161 63.200 -0.129 0.000 0.766 1048 S HN 0.428 nan 8.310 nan 0.000 0.528 1049 G N 2.202 111.038 108.800 0.060 0.000 2.685 1049 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.329 1049 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.329 1049 G C 1.160 176.207 174.900 0.245 0.000 1.271 1049 G CA 1.217 46.402 45.100 0.142 0.000 1.003 1049 G HN 0.899 nan 8.290 nan 0.000 0.549 1050 S N 0.107 115.950 115.700 0.238 0.000 2.503 1050 S HA 0.130 4.599 4.470 -0.002 0.000 0.217 1050 S C 1.522 176.270 174.600 0.246 0.000 0.999 1050 S CA 1.274 59.621 58.200 0.246 0.000 0.914 1050 S CB 0.167 63.543 63.200 0.294 0.000 0.782 1050 S HN 0.543 nan 8.310 nan 0.000 0.520 1051 D N 2.960 123.500 120.400 0.232 0.000 2.191 1051 D HA -0.164 4.475 4.640 -0.002 0.000 0.190 1051 D C 1.734 178.104 176.300 0.116 0.000 1.007 1051 D CA 1.300 55.447 54.000 0.245 0.000 0.865 1051 D CB -0.641 40.263 40.800 0.173 0.000 0.929 1051 D HN 0.365 nan 8.370 nan 0.000 0.447 1052 L N -0.117 121.116 121.223 0.017 0.000 2.129 1052 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 1052 L C 2.296 179.092 176.870 -0.124 0.000 1.087 1052 L CA 0.831 55.627 54.840 -0.073 0.000 0.757 1052 L CB -0.301 41.700 42.059 -0.097 0.000 0.896 1052 L HN 0.121 nan 8.230 nan 0.000 0.434 1053 I N -2.400 118.042 120.570 -0.213 0.000 2.385 1053 I HA -0.209 3.960 4.170 -0.002 0.000 0.244 1053 I C 1.861 177.634 176.117 -0.574 0.000 1.089 1053 I CA 1.054 62.055 61.300 -0.498 0.000 1.410 1053 I CB -0.107 37.378 38.000 -0.859 0.000 1.117 1053 I HN 0.042 nan 8.210 nan 0.000 0.429 1054 Y N -1.910 118.292 120.300 -0.163 0.000 2.509 1054 Y HA 0.066 4.615 4.550 -0.002 0.000 0.270 1054 Y C 0.309 175.842 175.900 -0.611 0.000 1.103 1054 Y CA -0.070 57.829 58.100 -0.335 0.000 1.278 1054 Y CB 0.165 38.469 38.460 -0.260 0.000 1.087 1054 Y HN 0.061 nan 8.280 nan 0.000 0.542 1055 W N 1.920 123.260 121.300 0.066 0.000 1.950 1055 W HA 0.426 5.086 4.660 -0.001 0.000 0.289 1055 W C -2.716 173.797 176.519 -0.011 0.000 0.883 1055 W CA -1.956 55.405 57.345 0.028 0.000 2.031 1055 W CB 0.345 29.826 29.460 0.035 0.000 2.266 1055 W HN -0.198 nan 8.180 nan 0.000 0.400 1056 P HA 0.216 nan 4.420 nan 0.000 0.282 1056 P C -0.208 177.134 177.300 0.070 0.000 1.249 1056 P CA -0.596 62.529 63.100 0.042 0.000 0.806 1056 P CB 0.926 32.609 31.700 -0.028 0.000 0.984 1057 K N 1.787 122.222 120.400 0.058 0.000 2.530 1057 K HA -0.049 4.270 4.320 -0.002 0.000 0.280 1057 K C 0.557 177.178 176.600 0.035 0.000 1.004 1057 K CA 0.368 56.687 56.287 0.053 0.000 1.071 1057 K CB -0.056 32.470 32.500 0.043 0.000 0.876 1057 K HN 0.543 nan 8.250 nan 0.000 0.487 1058 E N 1.868 122.091 120.200 0.038 0.000 2.653 1058 E HA -0.079 4.270 4.350 -0.002 0.000 0.264 1058 E C 0.685 177.294 176.600 0.016 0.000 0.949 1058 E CA 0.320 56.733 56.400 0.023 0.000 0.953 1058 E CB 0.087 29.803 29.700 0.027 0.000 0.925 1058 E HN 0.736 nan 8.360 nan 0.000 0.475 1059 G N 2.586 111.390 108.800 0.006 0.000 2.160 1059 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.251 1059 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.251 1059 G C -0.552 174.352 174.900 0.007 0.000 1.008 1059 G CA 0.232 45.335 45.100 0.006 0.000 0.724 1059 G HN 0.690 nan 8.290 nan 0.000 0.514 1060 D N 0.188 120.590 120.400 0.004 0.000 2.210 1060 D HA 0.455 5.095 4.640 -0.002 0.000 0.249 1060 D C -0.008 176.286 176.300 -0.011 0.000 1.062 1060 D CA -0.354 53.648 54.000 0.003 0.000 0.891 1060 D CB 1.111 41.910 40.800 -0.000 0.000 1.186 1060 D HN 0.127 nan 8.370 nan 0.000 0.432 1061 D N 1.171 121.568 120.400 -0.006 0.000 2.352 1061 D HA -0.003 4.636 4.640 -0.002 0.000 0.245 1061 D C -0.042 176.238 176.300 -0.034 0.000 1.224 1061 D CA -0.401 53.588 54.000 -0.017 0.000 0.879 1061 D CB 0.462 41.258 40.800 -0.006 0.000 1.057 1061 D HN 0.247 nan 8.370 nan 0.000 0.491 1062 D N 1.674 122.039 120.400 -0.057 0.000 2.413 1062 D HA -0.034 4.605 4.640 -0.002 0.000 0.237 1062 D C -0.202 176.033 176.300 -0.108 0.000 1.171 1062 D CA -0.442 53.503 54.000 -0.093 0.000 0.839 1062 D CB -0.620 40.109 40.800 -0.119 0.000 0.950 1062 D HN 0.170 nan 8.370 nan 0.000 0.499 1063 S N -0.690 114.963 115.700 -0.078 0.000 2.603 1063 S HA 0.288 4.757 4.470 -0.002 0.000 0.268 1063 S C -1.608 172.939 174.600 -0.088 0.000 1.317 1063 S CA -1.004 57.148 58.200 -0.081 0.000 1.012 1063 S CB 1.606 64.773 63.200 -0.055 0.000 0.926 1063 S HN -0.183 nan 8.310 nan 0.000 0.539 1064 P HA -0.178 nan 4.420 nan 0.000 0.216 1064 P C 1.577 178.846 177.300 -0.053 0.000 1.167 1064 P CA 1.938 64.974 63.100 -0.106 0.000 0.933 1064 P CB -0.312 31.323 31.700 -0.109 0.000 0.793 1065 S N -0.823 114.856 115.700 -0.036 0.000 2.402 1065 S HA -0.141 4.328 4.470 -0.002 0.000 0.233 1065 S C 2.193 176.804 174.600 0.019 0.000 1.030 1065 S CA 1.597 59.795 58.200 -0.003 0.000 1.003 1065 S CB -1.545 61.650 63.200 -0.009 0.000 0.813 1065 S HN 0.361 nan 8.310 nan 0.000 0.477 1066 G N 1.028 109.828 108.800 -0.000 0.000 2.421 1066 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.217 1066 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.217 1066 G C 1.282 176.201 174.900 0.032 0.000 1.143 1066 G CA 0.399 45.507 45.100 0.012 0.000 0.784 1066 G HN 0.472 nan 8.290 nan 0.000 0.541 1067 I N 0.328 120.911 120.570 0.022 0.000 2.141 1067 I HA -0.103 4.066 4.170 -0.002 0.000 0.236 1067 I C 2.778 179.003 176.117 0.180 0.000 1.071 1067 I CA 0.483 61.822 61.300 0.066 0.000 1.345 1067 I CB -0.539 37.458 38.000 -0.004 0.000 1.066 1067 I HN -0.018 nan 8.210 nan 0.000 0.406 1068 V N 1.515 121.560 119.914 0.218 0.000 2.311 1068 V HA -0.416 3.703 4.120 -0.002 0.000 0.256 1068 V C 2.321 178.569 176.094 0.256 0.000 1.077 1068 V CA 2.463 64.958 62.300 0.326 0.000 1.067 1068 V CB -1.082 30.886 31.823 0.242 0.000 0.659 1068 V HN 0.568 nan 8.190 nan 0.000 0.451 1069 N N 0.497 119.295 118.700 0.163 0.000 2.025 1069 N HA -0.206 4.533 4.740 -0.002 0.000 0.194 1069 N C 1.898 177.503 175.510 0.160 0.000 1.044 1069 N CA 2.617 55.753 53.050 0.143 0.000 0.851 1069 N CB -0.235 38.307 38.487 0.092 0.000 1.036 1069 N HN 0.689 nan 8.380 nan 0.000 0.422 1070 T N -0.913 113.727 114.554 0.145 0.000 2.897 1070 T HA -0.051 4.298 4.350 -0.002 0.000 0.271 1070 T C 2.137 176.984 174.700 0.246 0.000 1.084 1070 T CA 0.928 63.126 62.100 0.164 0.000 1.123 1070 T CB -0.457 68.477 68.868 0.110 0.000 0.865 1070 T HN -0.009 nan 8.240 nan 0.000 0.496 1071 V N 1.323 121.384 119.914 0.246 0.000 2.273 1071 V HA -0.047 4.072 4.120 -0.002 0.000 0.242 1071 V C 2.756 178.984 176.094 0.223 0.000 1.035 1071 V CA 1.602 64.064 62.300 0.271 0.000 1.013 1071 V CB -0.555 31.404 31.823 0.228 0.000 0.652 1071 V HN 0.405 nan 8.190 nan 0.000 0.452 1072 K N -0.537 119.989 120.400 0.211 0.000 2.077 1072 K HA -0.289 4.030 4.320 -0.002 0.000 0.213 1072 K C 2.295 178.963 176.600 0.113 0.000 1.051 1072 K CA 1.958 58.347 56.287 0.169 0.000 0.929 1072 K CB -0.075 32.587 32.500 0.271 0.000 0.715 1072 K HN 0.404 nan 8.250 nan 0.000 0.451 1073 Q N -0.758 119.134 119.800 0.154 0.000 2.020 1073 Q HA -0.180 4.159 4.340 -0.002 0.000 0.198 1073 Q C 1.861 177.941 176.000 0.133 0.000 0.974 1073 Q CA 1.636 57.513 55.803 0.124 0.000 0.829 1073 Q CB -0.655 28.164 28.738 0.134 0.000 0.894 1073 Q HN 0.531 nan 8.270 nan 0.000 0.433 1074 W N 2.326 123.647 121.300 0.035 0.000 2.335 1074 W HA -0.204 4.455 4.660 -0.001 0.000 0.311 1074 W C 2.190 178.671 176.519 -0.064 0.000 1.213 1074 W CA 1.823 59.168 57.345 0.000 0.000 1.274 1074 W CB -0.130 29.351 29.460 0.036 0.000 1.148 1074 W HN 0.023 nan 8.180 nan 0.000 0.498 1075 R N 0.225 120.686 120.500 -0.065 0.000 2.080 1075 R HA -0.193 4.146 4.340 -0.002 0.000 0.236 1075 R C 2.520 178.628 176.300 -0.320 0.000 1.137 1075 R CA 1.970 57.868 56.100 -0.337 0.000 0.943 1075 R CB -1.333 28.893 30.300 -0.122 0.000 0.846 1075 R HN 0.305 nan 8.270 nan 0.000 0.431 1076 A N 1.422 124.135 122.820 -0.178 0.000 1.892 1076 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 1076 A C 2.380 179.860 177.584 -0.172 0.000 1.188 1076 A CA 2.021 53.971 52.037 -0.144 0.000 0.631 1076 A CB -0.830 18.131 19.000 -0.066 0.000 0.822 1076 A HN 0.465 nan 8.150 nan 0.000 0.447 1077 A N -0.883 121.826 122.820 -0.185 0.000 2.125 1077 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 1077 A C 1.495 178.910 177.584 -0.283 0.000 1.156 1077 A CA 1.318 53.242 52.037 -0.189 0.000 0.671 1077 A CB -0.410 18.506 19.000 -0.139 0.000 0.794 1077 A HN 0.647 nan 8.150 nan 0.000 0.459 1078 N N -1.073 117.367 118.700 -0.433 0.000 2.338 1078 N HA 0.220 4.959 4.740 -0.002 0.000 0.251 1078 N C 0.768 176.068 175.510 -0.349 0.000 1.199 1078 N CA 0.487 53.255 53.050 -0.469 0.000 0.879 1078 N CB 0.654 38.648 38.487 -0.822 0.000 1.159 1078 N HN 0.489 nan 8.380 nan 0.000 0.514 1079 G N 1.939 110.584 108.800 -0.260 0.000 2.233 1079 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.270 1079 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.270 1079 G C 0.104 174.887 174.900 -0.194 0.000 1.011 1079 G CA 0.774 45.759 45.100 -0.191 0.000 0.762 1079 G HN 0.353 nan 8.290 nan 0.000 0.511 1080 K N 0.292 120.540 120.400 -0.252 0.000 2.109 1080 K HA 0.591 4.910 4.320 -0.002 0.000 0.243 1080 K C 1.020 177.508 176.600 -0.187 0.000 1.006 1080 K CA -0.017 56.139 56.287 -0.217 0.000 0.917 1080 K CB 0.949 33.292 32.500 -0.261 0.000 1.081 1080 K HN 0.433 nan 8.250 nan 0.000 0.468 1081 S N -0.354 115.248 115.700 -0.162 0.000 2.585 1081 S HA 0.356 4.825 4.470 -0.002 0.000 0.273 1081 S C 0.397 174.854 174.600 -0.239 0.000 1.339 1081 S CA -0.435 57.671 58.200 -0.157 0.000 1.028 1081 S CB 1.043 64.175 63.200 -0.114 0.000 0.906 1081 S HN 0.706 nan 8.310 nan 0.000 0.528 1082 G N 0.349 109.008 108.800 -0.235 0.000 3.075 1082 G HA2 0.642 4.601 3.960 -0.002 0.000 0.253 1082 G HA3 0.642 4.601 3.960 -0.002 0.000 0.253 1082 G C -0.878 173.806 174.900 -0.360 0.000 1.353 1082 G CA -1.294 43.575 45.100 -0.384 0.000 1.051 1082 G HN 0.635 nan 8.290 nan 0.000 0.553 1083 F N 0.388 120.328 119.950 -0.017 0.000 2.410 1083 F HA 0.340 4.866 4.527 -0.001 0.000 0.334 1083 F C 1.243 177.059 175.800 0.026 0.000 1.134 1083 F CA -0.371 57.639 58.000 0.016 0.000 1.227 1083 F CB 0.796 39.820 39.000 0.040 0.000 1.194 1083 F HN 0.173 nan 8.300 nan 0.000 0.571 1084 K N 1.816 122.351 120.400 0.225 0.000 2.518 1084 K HA 0.047 4.366 4.320 -0.002 0.000 0.276 1084 K C -0.382 176.303 176.600 0.142 0.000 0.974 1084 K CA 0.298 56.670 56.287 0.141 0.000 0.986 1084 K CB 0.303 32.876 32.500 0.122 0.000 0.901 1084 K HN 0.711 nan 8.250 nan 0.000 0.497 1085 Q N 0.000 119.856 119.800 0.093 0.000 2.315 1085 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 1085 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 1085 Q CB 0.000 28.780 28.738 0.070 0.000 1.108 1085 Q HN 0.000 nan 8.270 nan 0.000 0.481