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_C 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 0.000 176.430 176.600 -0.283 0.000 0.988 1004 K CA 0.000 56.156 56.287 -0.219 0.000 0.838 1004 K CB 0.000 32.387 32.500 -0.189 0.000 1.064 1005 H N -0.193 118.864 119.070 -0.022 0.000 2.506 1005 H HA 0.143 4.707 4.556 0.013 0.000 0.289 1005 H C 0.900 176.256 175.328 0.046 0.000 1.009 1005 H CA 0.950 57.013 56.048 0.024 0.000 1.303 1005 H CB 0.969 30.729 29.762 -0.003 0.000 1.453 1005 H HN 0.469 nan 8.280 nan 0.000 0.526 1006 S N 0.443 116.203 115.700 0.100 0.000 2.806 1006 S HA 0.203 4.683 4.470 0.016 0.000 0.306 1006 S C 1.031 175.655 174.600 0.041 0.000 1.167 1006 S CA -0.721 57.517 58.200 0.062 0.000 0.847 1006 S CB 1.119 64.338 63.200 0.031 0.000 1.216 1006 S HN -0.010 nan 8.310 nan 0.000 0.532 1007 I N 0.674 121.232 120.570 -0.020 0.000 2.493 1007 I HA -0.003 4.177 4.170 0.016 0.000 0.254 1007 I C 1.715 177.798 176.117 -0.057 0.000 1.160 1007 I CA 1.014 62.253 61.300 -0.101 0.000 1.445 1007 I CB -2.626 35.138 38.000 -0.393 0.000 1.086 1007 I HN 0.619 nan 8.210 nan 0.000 0.433 1008 S N 0.669 116.337 115.700 -0.054 0.000 2.593 1008 S HA 0.015 4.495 4.470 0.016 0.000 0.217 1008 S C 0.942 175.548 174.600 0.010 0.000 0.966 1008 S CA 0.125 58.314 58.200 -0.018 0.000 0.914 1008 S CB -0.324 62.855 63.200 -0.035 0.000 0.776 1008 S HN 0.426 nan 8.310 nan 0.000 0.523 1009 D N 0.328 120.708 120.400 -0.034 0.000 2.349 1009 D HA 0.121 4.771 4.640 0.016 0.000 0.224 1009 D C -0.444 175.793 176.300 -0.105 0.000 1.029 1009 D CA 0.481 54.425 54.000 -0.093 0.000 0.879 1009 D CB 0.079 40.776 40.800 -0.172 0.000 0.906 1009 D HN 0.456 nan 8.370 nan 0.000 0.528 1010 Y N 0.349 120.734 120.300 0.141 0.000 2.352 1010 Y HA 0.232 4.791 4.550 0.015 0.000 0.339 1010 Y C 0.707 176.756 175.900 0.248 0.000 0.992 1010 Y CA -1.305 56.926 58.100 0.218 0.000 1.100 1010 Y CB 1.430 40.074 38.460 0.307 0.000 1.192 1010 Y HN -0.222 nan 8.280 nan 0.000 0.458 1011 T N -0.503 114.260 114.554 0.349 0.000 2.901 1011 T HA 0.052 4.412 4.350 0.016 0.000 0.301 1011 T C 1.070 175.748 174.700 -0.036 0.000 1.012 1011 T CA -0.434 61.767 62.100 0.169 0.000 1.135 1011 T CB 1.275 70.198 68.868 0.092 0.000 0.936 1011 T HN 0.911 nan 8.240 nan 0.000 0.539 1012 E N 2.853 122.807 120.200 -0.411 0.000 2.164 1012 E HA -0.296 4.064 4.350 0.016 0.000 0.206 1012 E C 2.201 178.605 176.600 -0.327 0.000 1.032 1012 E CA 1.949 57.849 56.400 -0.834 0.000 0.832 1012 E CB -0.687 28.631 29.700 -0.637 0.000 0.742 1012 E HN 0.923 nan 8.360 nan 0.000 0.460 1013 A N 0.145 122.874 122.820 -0.151 0.000 2.015 1013 A HA -0.195 4.135 4.320 0.016 0.000 0.219 1013 A C 1.937 179.503 177.584 -0.029 0.000 1.163 1013 A CA 1.581 53.575 52.037 -0.072 0.000 0.646 1013 A CB -0.376 18.604 19.000 -0.033 0.000 0.806 1013 A HN 0.356 nan 8.150 nan 0.000 0.448 1014 E N -1.594 118.621 120.200 0.025 0.000 2.051 1014 E HA -0.081 4.278 4.350 0.016 0.000 0.189 1014 E C 1.700 178.308 176.600 0.014 0.000 0.979 1014 E CA 0.886 57.346 56.400 0.100 0.000 0.803 1014 E CB -0.205 29.669 29.700 0.290 0.000 0.761 1014 E HN 0.633 nan 8.360 nan 0.000 0.451 1015 F N 1.375 121.185 119.950 -0.233 0.000 2.134 1015 F HA -0.188 4.347 4.527 0.014 0.000 0.299 1015 F C 2.089 177.787 175.800 -0.171 0.000 1.097 1015 F CA 0.842 58.648 58.000 -0.323 0.000 1.264 1015 F CB -0.276 38.642 39.000 -0.138 0.000 1.001 1015 F HN 0.009 nan 8.300 nan 0.000 0.479 1016 L N 0.710 121.873 121.223 -0.099 0.000 1.990 1016 L HA -0.278 4.071 4.340 0.016 0.000 0.213 1016 L C 2.467 179.249 176.870 -0.146 0.000 1.072 1016 L CA 2.435 57.199 54.840 -0.128 0.000 0.755 1016 L CB -1.294 40.716 42.059 -0.082 0.000 0.889 1016 L HN 0.339 nan 8.230 nan 0.000 0.432 1017 Q N -0.967 118.770 119.800 -0.104 0.000 2.181 1017 Q HA -0.224 4.125 4.340 0.016 0.000 0.205 1017 Q C 2.058 177.992 176.000 -0.109 0.000 0.980 1017 Q CA 2.175 57.931 55.803 -0.079 0.000 0.862 1017 Q CB -0.563 28.155 28.738 -0.034 0.000 0.905 1017 Q HN 0.570 nan 8.270 nan 0.000 0.429 1018 L N -0.929 120.189 121.223 -0.174 0.000 2.027 1018 L HA -0.055 4.295 4.340 0.016 0.000 0.206 1018 L C 2.024 178.759 176.870 -0.226 0.000 1.074 1018 L CA 1.520 56.246 54.840 -0.190 0.000 0.745 1018 L CB -0.746 41.148 42.059 -0.275 0.000 0.898 1018 L HN 0.138 nan 8.230 nan 0.000 0.433 1019 V N 0.434 120.152 119.914 -0.326 0.000 2.307 1019 V HA -0.249 3.881 4.120 0.016 0.000 0.245 1019 V C 2.843 178.821 176.094 -0.192 0.000 1.045 1019 V CA 1.632 63.768 62.300 -0.274 0.000 1.024 1019 V CB -1.222 30.439 31.823 -0.271 0.000 0.651 1019 V HN 0.623 nan 8.190 nan 0.000 0.449 1020 A N -0.668 122.062 122.820 -0.150 0.000 2.076 1020 A HA -0.215 4.115 4.320 0.016 0.000 0.220 1020 A C 2.323 179.849 177.584 -0.096 0.000 1.160 1020 A CA 2.391 54.362 52.037 -0.111 0.000 0.653 1020 A CB -0.711 18.238 19.000 -0.085 0.000 0.801 1020 A HN 0.547 nan 8.150 nan 0.000 0.455 1021 T N 0.041 114.538 114.554 -0.096 0.000 2.735 1021 T HA -0.012 4.347 4.350 0.016 0.000 0.256 1021 T C 1.775 176.432 174.700 -0.072 0.000 1.042 1021 T CA 1.171 63.230 62.100 -0.068 0.000 1.147 1021 T CB -0.393 68.446 68.868 -0.048 0.000 0.865 1021 T HN 0.410 nan 8.240 nan 0.000 0.421 1022 I N 0.933 121.444 120.570 -0.099 0.000 2.227 1022 I HA -0.285 3.895 4.170 0.016 0.000 0.250 1022 I C 2.085 178.137 176.117 -0.108 0.000 1.087 1022 I CA 1.009 62.241 61.300 -0.113 0.000 1.352 1022 I CB -0.373 37.503 38.000 -0.206 0.000 1.043 1022 I HN 0.340 nan 8.210 nan 0.000 0.425 1023 C N -0.179 119.043 119.300 -0.130 0.000 2.697 1023 C HA 0.096 4.566 4.460 0.016 0.000 0.267 1023 C C 0.811 175.758 174.990 -0.072 0.000 1.278 1023 C CA -0.310 58.629 59.018 -0.131 0.000 1.708 1023 C CB -1.172 26.472 27.740 -0.160 0.000 1.860 1023 C HN 0.330 nan 8.230 nan 0.000 0.589 1024 D N -0.345 120.024 120.400 -0.052 0.000 2.381 1024 D HA 0.509 5.159 4.640 0.016 0.000 0.235 1024 D C 0.508 176.798 176.300 -0.017 0.000 1.068 1024 D CA -0.039 53.941 54.000 -0.033 0.000 0.832 1024 D CB 1.510 42.289 40.800 -0.034 0.000 1.101 1024 D HN 0.155 nan 8.370 nan 0.000 0.515 1025 A N 3.302 126.117 122.820 -0.009 0.000 2.132 1025 A HA 0.013 4.343 4.320 0.016 0.000 0.213 1025 A C 1.065 178.646 177.584 -0.005 0.000 1.154 1025 A CA 0.397 52.434 52.037 -0.000 0.000 0.753 1025 A CB 0.029 19.031 19.000 0.005 0.000 0.826 1025 A HN 0.570 nan 8.150 nan 0.000 0.469 1026 D N -0.758 119.636 120.400 -0.009 0.000 2.460 1026 D HA 0.406 5.056 4.640 0.016 0.000 0.229 1026 D C 0.897 177.191 176.300 -0.008 0.000 1.170 1026 D CA 0.562 54.557 54.000 -0.008 0.000 0.827 1026 D CB 0.041 40.836 40.800 -0.009 0.000 0.973 1026 D HN 0.189 nan 8.370 nan 0.000 0.496 1027 A N 0.080 122.894 122.820 -0.009 0.000 2.095 1027 A HA 0.279 4.609 4.320 0.016 0.000 0.212 1027 A C 1.046 178.626 177.584 -0.005 0.000 1.162 1027 A CA 0.850 52.881 52.037 -0.009 0.000 0.753 1027 A CB -0.051 18.940 19.000 -0.014 0.000 0.840 1027 A HN 0.368 nan 8.150 nan 0.000 0.468 1028 T N -1.611 112.940 114.554 -0.004 0.000 3.032 1028 T HA 0.506 4.866 4.350 0.016 0.000 0.312 1028 T C -0.118 174.582 174.700 -0.001 0.000 1.078 1028 T CA 0.110 62.210 62.100 -0.001 0.000 1.028 1028 T CB 1.111 69.980 68.868 0.001 0.000 1.091 1028 T HN 0.648 nan 8.240 nan 0.000 0.457 1029 S N 2.322 118.022 115.700 -0.000 0.000 2.598 1029 S HA 0.176 4.656 4.470 0.016 0.000 0.256 1029 S C 0.836 175.436 174.600 -0.000 0.000 1.350 1029 S CA -0.410 57.790 58.200 -0.001 0.000 0.984 1029 S CB 0.253 63.453 63.200 -0.000 0.000 0.930 1029 S HN 0.789 nan 8.310 nan 0.000 0.577 1030 E N 0.433 120.631 120.200 -0.003 0.000 2.478 1030 E HA -0.036 4.324 4.350 0.016 0.000 0.194 1030 E C 1.741 178.341 176.600 -0.001 0.000 1.045 1030 E CA 0.612 57.010 56.400 -0.005 0.000 0.868 1030 E CB 0.080 29.773 29.700 -0.012 0.000 0.885 1030 E HN 0.919 nan 8.360 nan 0.000 0.505 1031 E N 0.608 120.809 120.200 0.003 0.000 2.132 1031 E HA -0.051 4.309 4.350 0.016 0.000 0.193 1031 E C 1.338 177.945 176.600 0.012 0.000 0.951 1031 E CA 0.011 56.415 56.400 0.006 0.000 0.843 1031 E CB -0.255 29.448 29.700 0.004 0.000 0.807 1031 E HN 0.043 nan 8.360 nan 0.000 0.467 1032 E N 1.296 121.503 120.200 0.011 0.000 2.154 1032 E HA -0.295 4.064 4.350 0.016 0.000 0.240 1032 E C 2.095 178.708 176.600 0.022 0.000 1.059 1032 E CA 2.124 58.534 56.400 0.016 0.000 0.954 1032 E CB -0.482 29.225 29.700 0.012 0.000 0.842 1032 E HN 0.222 nan 8.360 nan 0.000 0.508 1033 L N 1.567 122.800 121.223 0.017 0.000 2.064 1033 L HA -0.279 4.071 4.340 0.016 0.000 0.216 1033 L C 1.942 178.831 176.870 0.032 0.000 1.077 1033 L CA 2.109 56.962 54.840 0.022 0.000 0.766 1033 L CB -0.467 41.603 42.059 0.019 0.000 0.890 1033 L HN 0.195 nan 8.230 nan 0.000 0.435 1034 D N -0.856 119.560 120.400 0.027 0.000 2.149 1034 D HA -0.197 4.453 4.640 0.016 0.000 0.198 1034 D C 1.970 178.301 176.300 0.051 0.000 0.990 1034 D CA 0.970 54.990 54.000 0.033 0.000 0.839 1034 D CB 0.249 41.062 40.800 0.021 0.000 0.948 1034 D HN 0.253 nan 8.370 nan 0.000 0.460 1035 K N 0.677 121.107 120.400 0.049 0.000 1.991 1035 K HA 0.013 4.343 4.320 0.016 0.000 0.207 1035 K C 2.379 179.043 176.600 0.106 0.000 1.045 1035 K CA 0.200 56.523 56.287 0.061 0.000 0.937 1035 K CB -1.050 31.472 32.500 0.036 0.000 0.720 1035 K HN 0.203 nan 8.250 nan 0.000 0.438 1036 L N 0.613 121.899 121.223 0.105 0.000 2.026 1036 L HA -0.313 4.037 4.340 0.016 0.000 0.231 1036 L C 2.365 179.333 176.870 0.163 0.000 1.095 1036 L CA 1.910 56.836 54.840 0.144 0.000 0.810 1036 L CB -0.881 41.223 42.059 0.075 0.000 0.909 1036 L HN 0.146 nan 8.230 nan 0.000 0.444 1037 I N -0.788 119.841 120.570 0.098 0.000 2.361 1037 I HA -0.244 3.936 4.170 0.016 0.000 0.251 1037 I C 2.448 178.670 176.117 0.175 0.000 1.133 1037 I CA 1.452 62.806 61.300 0.089 0.000 1.413 1037 I CB -0.454 37.581 38.000 0.058 0.000 1.073 1037 I HN 0.329 nan 8.210 nan 0.000 0.424 1038 T N -1.396 113.259 114.554 0.168 0.000 2.942 1038 T HA -0.164 4.196 4.350 0.016 0.000 0.265 1038 T C 1.842 176.689 174.700 0.245 0.000 1.062 1038 T CA 0.871 63.075 62.100 0.173 0.000 1.139 1038 T CB -0.312 68.630 68.868 0.124 0.000 0.883 1038 T HN 0.475 nan 8.240 nan 0.000 0.468 1039 H N -0.326 118.835 119.070 0.152 0.000 2.353 1039 H HA -0.105 4.459 4.556 0.014 0.000 0.300 1039 H C 2.196 177.666 175.328 0.236 0.000 1.090 1039 H CA 1.399 57.551 56.048 0.173 0.000 1.327 1039 H CB -0.156 29.708 29.762 0.169 0.000 1.383 1039 H HN 0.370 nan 8.280 nan 0.000 0.508 1040 F N 1.267 121.249 119.950 0.053 0.000 2.186 1040 F HA -0.009 4.526 4.527 0.014 0.000 0.299 1040 F C 2.437 178.265 175.800 0.046 0.000 1.090 1040 F CA 1.505 59.504 58.000 -0.001 0.000 1.307 1040 F CB -0.783 38.201 39.000 -0.027 0.000 1.019 1040 F HN 0.112 nan 8.300 nan 0.000 0.489 1041 G N -0.406 108.601 108.800 0.346 0.000 2.443 1041 G HA2 -0.202 3.768 3.960 0.016 0.000 0.219 1041 G HA3 -0.202 3.768 3.960 0.016 0.000 0.219 1041 G C 1.534 176.478 174.900 0.073 0.000 1.131 1041 G CA 0.796 46.001 45.100 0.175 0.000 0.775 1041 G HN 0.469 nan 8.290 nan 0.000 0.547 1042 E N -0.453 119.802 120.200 0.091 0.000 2.051 1042 E HA -0.010 4.350 4.350 0.016 0.000 0.189 1042 E C 2.642 179.260 176.600 0.029 0.000 0.979 1042 E CA 0.539 56.992 56.400 0.087 0.000 0.803 1042 E CB -0.084 29.715 29.700 0.164 0.000 0.761 1042 E HN 0.182 nan 8.360 nan 0.000 0.451 1043 M N 0.578 120.153 119.600 -0.041 0.000 2.108 1043 M HA -0.133 4.357 4.480 0.016 0.000 0.261 1043 M C 2.578 178.786 176.300 -0.154 0.000 1.066 1043 M CA 1.881 57.119 55.300 -0.103 0.000 1.107 1043 M CB -1.480 31.025 32.600 -0.159 0.000 1.356 1043 M HN 0.223 nan 8.290 nan 0.000 0.406 1044 T N -2.366 112.069 114.554 -0.199 0.000 3.014 1044 T HA -0.013 4.346 4.350 0.016 0.000 0.263 1044 T C 0.790 175.489 174.700 -0.000 0.000 1.078 1044 T CA 0.820 62.814 62.100 -0.178 0.000 1.135 1044 T CB -0.375 68.307 68.868 -0.309 0.000 0.895 1044 T HN 0.600 nan 8.240 nan 0.000 0.480 1045 E N -0.472 119.738 120.200 0.016 0.000 3.049 1045 E HA -0.332 4.027 4.350 0.016 0.000 0.272 1045 E C -0.019 176.607 176.600 0.043 0.000 1.051 1045 E CA 0.820 57.268 56.400 0.081 0.000 0.813 1045 E CB -2.647 27.130 29.700 0.129 0.000 1.409 1045 E HN 0.844 nan 8.360 nan 0.000 0.454 1046 H N 1.742 120.657 119.070 -0.257 0.000 3.004 1046 H HA 0.020 4.585 4.556 0.015 0.000 0.316 1046 H C -0.770 174.362 175.328 -0.327 0.000 1.014 1046 H CA -0.642 55.023 56.048 -0.639 0.000 1.454 1046 H CB 0.992 30.379 29.762 -0.626 0.000 1.472 1046 H HN -0.067 nan 8.280 nan 0.000 0.571 1047 P HA -0.186 nan 4.420 nan 0.000 0.216 1047 P C 1.420 178.763 177.300 0.072 0.000 1.150 1047 P CA 1.122 64.199 63.100 -0.038 0.000 0.843 1047 P CB 0.291 31.948 31.700 -0.071 0.000 0.787 1048 S N -1.040 114.800 115.700 0.234 0.000 2.400 1048 S HA 0.024 4.504 4.470 0.016 0.000 0.232 1048 S C 1.602 176.223 174.600 0.034 0.000 1.025 1048 S CA 1.345 59.596 58.200 0.085 0.000 0.993 1048 S CB -1.149 62.021 63.200 -0.050 0.000 0.808 1048 S HN 0.551 nan 8.310 nan 0.000 0.478 1049 G N 0.761 109.595 108.800 0.056 0.000 2.591 1049 G HA2 -0.374 3.596 3.960 0.016 0.000 0.298 1049 G HA3 -0.374 3.596 3.960 0.016 0.000 0.298 1049 G C 0.926 175.897 174.900 0.118 0.000 1.195 1049 G CA 0.977 46.147 45.100 0.116 0.000 0.989 1049 G HN 1.089 nan 8.290 nan 0.000 0.551 1050 S N 0.178 115.936 115.700 0.096 0.000 2.556 1050 S HA 0.229 4.708 4.470 0.016 0.000 0.216 1050 S C 1.310 175.993 174.600 0.139 0.000 0.970 1050 S CA 1.157 59.397 58.200 0.066 0.000 0.912 1050 S CB 0.457 63.731 63.200 0.123 0.000 0.790 1050 S HN 0.486 nan 8.310 nan 0.000 0.504 1051 D N 2.531 123.006 120.400 0.125 0.000 2.221 1051 D HA -0.036 4.614 4.640 0.016 0.000 0.204 1051 D C 1.710 178.051 176.300 0.068 0.000 0.982 1051 D CA 0.732 54.830 54.000 0.163 0.000 0.857 1051 D CB -0.321 40.525 40.800 0.078 0.000 0.934 1051 D HN 0.394 nan 8.370 nan 0.000 0.475 1052 L N -0.046 121.153 121.223 -0.040 0.000 2.083 1052 L HA -0.132 4.218 4.340 0.016 0.000 0.209 1052 L C 2.154 178.927 176.870 -0.161 0.000 1.083 1052 L CA 0.691 55.464 54.840 -0.113 0.000 0.752 1052 L CB -0.206 41.761 42.059 -0.154 0.000 0.899 1052 L HN 0.043 nan 8.230 nan 0.000 0.433 1053 I N -1.900 118.508 120.570 -0.269 0.000 2.286 1053 I HA -0.260 3.920 4.170 0.016 0.000 0.245 1053 I C 1.541 177.261 176.117 -0.662 0.000 1.104 1053 I CA 1.592 62.544 61.300 -0.580 0.000 1.397 1053 I CB -0.088 37.349 38.000 -0.938 0.000 1.072 1053 I HN 0.120 nan 8.210 nan 0.000 0.417 1054 Y N -2.771 117.496 120.300 -0.056 0.000 2.423 1054 Y HA 0.236 4.795 4.550 0.015 0.000 0.257 1054 Y C 0.008 175.671 175.900 -0.396 0.000 1.087 1054 Y CA -0.453 57.548 58.100 -0.165 0.000 1.258 1054 Y CB 0.452 38.862 38.460 -0.084 0.000 1.237 1054 Y HN -0.062 nan 8.280 nan 0.000 0.517 1055 Y N 2.134 122.476 120.300 0.070 0.000 2.495 1055 Y HA 0.373 4.933 4.550 0.017 0.000 0.362 1055 Y C -2.643 173.253 175.900 -0.006 0.000 0.956 1055 Y CA -3.724 54.395 58.100 0.031 0.000 1.127 1055 Y CB -0.038 38.443 38.460 0.034 0.000 1.173 1055 Y HN -0.106 nan 8.280 nan 0.000 0.639 1056 P HA 0.087 nan 4.420 nan 0.000 0.275 1056 P C -0.001 177.310 177.300 0.018 0.000 1.227 1056 P CA 0.000 63.099 63.100 -0.001 0.000 0.781 1056 P CB 1.732 33.404 31.700 -0.047 0.000 0.906 1057 E N 0.667 120.878 120.200 0.019 0.000 2.342 1057 E HA 0.070 4.430 4.350 0.016 0.000 0.257 1057 E C 0.042 176.653 176.600 0.018 0.000 1.150 1057 E CA -0.568 55.849 56.400 0.029 0.000 0.926 1057 E CB 0.514 30.234 29.700 0.034 0.000 1.074 1057 E HN 0.466 nan 8.360 nan 0.000 0.449 1058 E N 0.103 120.316 120.200 0.021 0.000 2.292 1058 E HA 0.139 4.499 4.350 0.016 0.000 0.265 1058 E C 0.022 176.630 176.600 0.013 0.000 1.093 1058 E CA 0.703 57.111 56.400 0.015 0.000 0.922 1058 E CB -0.321 29.389 29.700 0.017 0.000 1.001 1058 E HN 0.664 nan 8.360 nan 0.000 0.444 1059 G N 3.904 112.708 108.800 0.006 0.000 2.303 1059 G HA2 -0.202 3.768 3.960 0.016 0.000 0.260 1059 G HA3 -0.202 3.768 3.960 0.016 0.000 0.260 1059 G C -0.760 174.145 174.900 0.009 0.000 1.106 1059 G CA -0.063 45.041 45.100 0.006 0.000 0.900 1059 G HN 0.615 nan 8.290 nan 0.000 0.495 1060 D N -0.076 120.325 120.400 0.003 0.000 2.629 1060 D HA 0.443 5.092 4.640 0.016 0.000 0.250 1060 D C -0.628 175.668 176.300 -0.007 0.000 1.126 1060 D CA -0.345 53.657 54.000 0.004 0.000 0.852 1060 D CB 1.461 42.263 40.800 0.003 0.000 1.335 1060 D HN 0.128 nan 8.370 nan 0.000 0.518 1061 D N 1.573 121.971 120.400 -0.003 0.000 2.339 1061 D HA 0.030 4.680 4.640 0.016 0.000 0.256 1061 D C 0.131 176.416 176.300 -0.025 0.000 1.214 1061 D CA -0.224 53.769 54.000 -0.011 0.000 0.877 1061 D CB 0.817 41.616 40.800 -0.001 0.000 1.111 1061 D HN 0.306 nan 8.370 nan 0.000 0.478 1062 D N 1.362 121.737 120.400 -0.042 0.000 2.388 1062 D HA -0.009 4.641 4.640 0.016 0.000 0.221 1062 D C 0.253 176.506 176.300 -0.079 0.000 1.133 1062 D CA -0.417 53.542 54.000 -0.068 0.000 0.831 1062 D CB -0.456 40.291 40.800 -0.087 0.000 0.962 1062 D HN 0.217 nan 8.370 nan 0.000 0.502 1063 S N -0.228 115.438 115.700 -0.057 0.000 2.617 1063 S HA 0.266 4.746 4.470 0.016 0.000 0.259 1063 S C -1.545 173.018 174.600 -0.062 0.000 1.301 1063 S CA -0.821 57.343 58.200 -0.059 0.000 0.984 1063 S CB 1.180 64.355 63.200 -0.041 0.000 0.954 1063 S HN -0.209 nan 8.310 nan 0.000 0.572 1064 P HA -0.023 nan 4.420 nan 0.000 0.214 1064 P C 1.627 178.907 177.300 -0.032 0.000 1.163 1064 P CA 1.467 64.525 63.100 -0.069 0.000 0.883 1064 P CB -0.311 31.342 31.700 -0.077 0.000 0.788 1065 S N -0.587 115.099 115.700 -0.023 0.000 2.400 1065 S HA -0.126 4.353 4.470 0.016 0.000 0.232 1065 S C 2.147 176.760 174.600 0.021 0.000 1.025 1065 S CA 1.582 59.782 58.200 0.001 0.000 0.993 1065 S CB -1.419 61.777 63.200 -0.006 0.000 0.808 1065 S HN 0.308 nan 8.310 nan 0.000 0.478 1066 G N 0.962 109.765 108.800 0.006 0.000 2.421 1066 G HA2 -0.032 3.937 3.960 0.016 0.000 0.217 1066 G HA3 -0.032 3.937 3.960 0.016 0.000 0.217 1066 G C 1.281 176.200 174.900 0.030 0.000 1.143 1066 G CA 0.367 45.475 45.100 0.014 0.000 0.784 1066 G HN 0.481 nan 8.290 nan 0.000 0.541 1067 I N 0.069 120.655 120.570 0.027 0.000 2.188 1067 I HA -0.071 4.109 4.170 0.016 0.000 0.237 1067 I C 2.716 178.920 176.117 0.145 0.000 1.073 1067 I CA 0.242 61.578 61.300 0.060 0.000 1.359 1067 I CB -0.521 37.497 38.000 0.031 0.000 1.083 1067 I HN -0.022 nan 8.210 nan 0.000 0.412 1068 V N 1.539 121.558 119.914 0.175 0.000 2.223 1068 V HA -0.464 3.665 4.120 0.016 0.000 0.253 1068 V C 2.355 178.596 176.094 0.245 0.000 1.061 1068 V CA 2.621 65.093 62.300 0.287 0.000 1.035 1068 V CB -1.128 30.830 31.823 0.225 0.000 0.653 1068 V HN 0.602 nan 8.190 nan 0.000 0.454 1069 N N 0.283 119.078 118.700 0.159 0.000 2.106 1069 N HA -0.313 4.437 4.740 0.016 0.000 0.200 1069 N C 1.744 177.345 175.510 0.151 0.000 1.014 1069 N CA 3.194 56.327 53.050 0.138 0.000 0.891 1069 N CB -0.340 38.201 38.487 0.089 0.000 1.069 1069 N HN 0.754 nan 8.380 nan 0.000 0.490 1070 T N -0.760 113.874 114.554 0.133 0.000 2.833 1070 T HA -0.029 4.331 4.350 0.016 0.000 0.269 1070 T C 2.186 177.007 174.700 0.202 0.000 1.054 1070 T CA 1.046 63.231 62.100 0.141 0.000 1.135 1070 T CB -0.544 68.378 68.868 0.090 0.000 0.869 1070 T HN 0.036 nan 8.240 nan 0.000 0.466 1071 V N 2.237 122.270 119.914 0.198 0.000 2.307 1071 V HA -0.142 3.988 4.120 0.016 0.000 0.245 1071 V C 2.750 178.981 176.094 0.227 0.000 1.045 1071 V CA 2.022 64.450 62.300 0.213 0.000 1.024 1071 V CB -0.514 31.402 31.823 0.156 0.000 0.651 1071 V HN 0.581 nan 8.190 nan 0.000 0.449 1072 K N -0.599 119.917 120.400 0.193 0.000 2.147 1072 K HA -0.208 4.122 4.320 0.016 0.000 0.205 1072 K C 2.053 178.733 176.600 0.132 0.000 1.049 1072 K CA 1.508 57.886 56.287 0.151 0.000 0.936 1072 K CB -0.144 32.518 32.500 0.270 0.000 0.722 1072 K HN 0.410 nan 8.250 nan 0.000 0.446 1073 Q N -0.506 119.391 119.800 0.161 0.000 2.123 1073 Q HA -0.160 4.190 4.340 0.016 0.000 0.199 1073 Q C 1.763 177.863 176.000 0.167 0.000 0.966 1073 Q CA 1.323 57.209 55.803 0.138 0.000 0.845 1073 Q CB -0.236 28.581 28.738 0.132 0.000 0.907 1073 Q HN 0.520 nan 8.270 nan 0.000 0.439 1074 W N 1.932 123.259 121.300 0.045 0.000 2.378 1074 W HA -0.092 4.576 4.660 0.014 0.000 0.313 1074 W C 2.172 178.674 176.519 -0.028 0.000 1.197 1074 W CA 1.224 58.581 57.345 0.019 0.000 1.304 1074 W CB -0.141 29.359 29.460 0.067 0.000 1.148 1074 W HN -0.034 nan 8.180 nan 0.000 0.494 1075 R N -0.059 120.560 120.500 0.198 0.000 2.211 1075 R HA -0.173 4.176 4.340 0.016 0.000 0.240 1075 R C 2.147 178.308 176.300 -0.231 0.000 1.144 1075 R CA 1.443 57.494 56.100 -0.082 0.000 0.992 1075 R CB -0.463 29.849 30.300 0.020 0.000 0.869 1075 R HN 0.296 nan 8.270 nan 0.000 0.462 1076 A N 0.098 122.833 122.820 -0.143 0.000 1.911 1076 A HA 0.146 4.475 4.320 0.016 0.000 0.212 1076 A C 1.956 179.441 177.584 -0.166 0.000 1.189 1076 A CA 0.811 52.773 52.037 -0.126 0.000 0.639 1076 A CB -0.146 18.823 19.000 -0.052 0.000 0.839 1076 A HN 0.310 nan 8.150 nan 0.000 0.449 1077 A N -0.282 122.428 122.820 -0.184 0.000 2.258 1077 A HA 0.062 4.392 4.320 0.016 0.000 0.206 1077 A C 0.860 178.255 177.584 -0.315 0.000 1.222 1077 A CA 0.448 52.365 52.037 -0.200 0.000 0.822 1077 A CB -0.628 18.286 19.000 -0.145 0.000 0.804 1077 A HN 0.532 nan 8.150 nan 0.000 0.483 1078 N N 0.184 118.631 118.700 -0.422 0.000 2.497 1078 N HA 0.080 4.830 4.740 0.016 0.000 0.284 1078 N C 0.470 175.785 175.510 -0.325 0.000 1.459 1078 N CA 0.014 52.775 53.050 -0.482 0.000 0.899 1078 N CB 0.789 38.724 38.487 -0.920 0.000 1.316 1078 N HN 0.374 nan 8.380 nan 0.000 0.500 1079 G N 2.030 110.695 108.800 -0.224 0.000 2.444 1079 G HA2 -0.131 3.839 3.960 0.016 0.000 0.289 1079 G HA3 -0.131 3.839 3.960 0.016 0.000 0.289 1079 G C 0.629 175.427 174.900 -0.170 0.000 0.814 1079 G CA 0.474 45.465 45.100 -0.182 0.000 1.820 1079 G HN 0.189 nan 8.290 nan 0.000 0.453 1080 K N 1.416 121.695 120.400 -0.201 0.000 2.209 1080 K HA 0.347 4.676 4.320 0.016 0.000 0.238 1080 K C 0.784 177.305 176.600 -0.131 0.000 1.028 1080 K CA -0.584 55.610 56.287 -0.155 0.000 0.935 1080 K CB 0.595 33.000 32.500 -0.158 0.000 1.162 1080 K HN 0.419 nan 8.250 nan 0.000 0.485 1081 S N -0.157 115.475 115.700 -0.114 0.000 2.568 1081 S HA 0.264 4.744 4.470 0.016 0.000 0.282 1081 S C 0.569 175.071 174.600 -0.163 0.000 1.338 1081 S CA -0.664 57.469 58.200 -0.112 0.000 1.045 1081 S CB 0.872 64.016 63.200 -0.093 0.000 0.873 1081 S HN 0.703 nan 8.310 nan 0.000 0.516 1082 G N 0.286 108.999 108.800 -0.145 0.000 2.828 1082 G HA2 0.644 4.614 3.960 0.016 0.000 0.244 1082 G HA3 0.644 4.614 3.960 0.016 0.000 0.244 1082 G C -0.750 174.037 174.900 -0.188 0.000 1.365 1082 G CA -1.156 43.815 45.100 -0.215 0.000 1.041 1082 G HN 0.562 nan 8.290 nan 0.000 0.560 1083 F N 0.253 120.183 119.950 -0.035 0.000 2.406 1083 F HA 0.331 4.869 4.527 0.017 0.000 0.327 1083 F C 1.240 177.047 175.800 0.012 0.000 1.153 1083 F CA -0.229 57.764 58.000 -0.012 0.000 1.218 1083 F CB 1.001 39.997 39.000 -0.006 0.000 1.215 1083 F HN 0.115 nan 8.300 nan 0.000 0.570 1084 K N 2.443 122.996 120.400 0.254 0.000 2.436 1084 K HA 0.018 4.348 4.320 0.016 0.000 0.275 1084 K C -0.164 176.512 176.600 0.126 0.000 0.999 1084 K CA -0.252 56.124 56.287 0.149 0.000 0.980 1084 K CB 0.366 32.941 32.500 0.126 0.000 0.919 1084 K HN 0.618 nan 8.250 nan 0.000 0.484 1085 Q N 0.000 119.849 119.800 0.082 0.000 2.315 1085 Q HA 0.000 4.350 4.340 0.016 0.000 0.214 1085 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 1085 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 1085 Q HN 0.000 nan 8.270 nan 0.000 0.481