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 1p3m_1_G DATA FIRST_RESID 1015 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLPKK 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 1015 K HA 0.000 nan 4.320 nan 0.000 0.191 1015 K C 0.000 176.603 176.600 0.005 0.000 0.988 1015 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1015 K CB 0.000 32.503 32.500 0.005 0.000 1.064 1016 T N 0.490 115.048 114.554 0.007 0.000 2.899 1016 T HA 0.310 4.660 4.350 0.000 0.000 0.295 1016 T C 1.026 175.736 174.700 0.016 0.000 1.033 1016 T CA -0.158 61.948 62.100 0.010 0.000 1.084 1016 T CB 0.912 69.787 68.868 0.012 0.000 0.979 1016 T HN 0.610 nan 8.240 nan 0.000 0.532 1017 R N 1.378 121.890 120.500 0.019 0.000 2.105 1017 R HA -0.103 4.237 4.340 0.000 0.000 0.239 1017 R C 2.858 179.180 176.300 0.037 0.000 1.135 1017 R CA 1.673 57.790 56.100 0.028 0.000 0.967 1017 R CB -0.714 29.607 30.300 0.035 0.000 0.861 1017 R HN 0.745 nan 8.270 nan 0.000 0.442 1018 S N 0.691 116.416 115.700 0.043 0.000 2.372 1018 S HA -0.188 4.282 4.470 0.000 0.000 0.227 1018 S C 2.080 176.705 174.600 0.041 0.000 1.044 1018 S CA 1.995 60.227 58.200 0.053 0.000 1.050 1018 S CB -0.237 62.997 63.200 0.057 0.000 0.901 1018 S HN 0.449 nan 8.310 nan 0.000 0.447 1019 S N 2.042 117.760 115.700 0.030 0.000 2.368 1019 S HA -0.039 4.431 4.470 0.000 0.000 0.224 1019 S C 1.757 176.368 174.600 0.019 0.000 1.029 1019 S CA 0.652 58.865 58.200 0.023 0.000 0.988 1019 S CB -0.369 62.841 63.200 0.017 0.000 0.838 1019 S HN 0.441 nan 8.310 nan 0.000 0.462 1020 R N 1.670 122.182 120.500 0.019 0.000 2.159 1020 R HA 0.059 4.399 4.340 0.000 0.000 0.237 1020 R C 2.164 178.473 176.300 0.015 0.000 1.131 1020 R CA 1.264 57.374 56.100 0.015 0.000 0.982 1020 R CB -0.447 29.863 30.300 0.017 0.000 0.868 1020 R HN 0.524 nan 8.270 nan 0.000 0.453 1021 A N 0.110 122.942 122.820 0.019 0.000 2.308 1021 A HA 0.274 4.594 4.320 0.000 0.000 0.217 1021 A C 1.156 178.745 177.584 0.009 0.000 1.216 1021 A CA 0.444 52.489 52.037 0.013 0.000 0.864 1021 A CB 0.221 19.235 19.000 0.022 0.000 0.902 1021 A HN 0.364 nan 8.150 nan 0.000 0.499 1022 G N -0.249 108.561 108.800 0.016 0.000 2.333 1022 G HA2 -0.193 3.767 3.960 0.000 0.000 0.296 1022 G HA3 -0.193 3.767 3.960 0.000 0.000 0.296 1022 G C -0.251 174.665 174.900 0.026 0.000 1.059 1022 G CA 0.652 45.762 45.100 0.016 0.000 1.050 1022 G HN 0.511 nan 8.290 nan 0.000 0.508 1023 L N -1.049 120.201 121.223 0.045 0.000 2.370 1023 L HA 0.470 4.810 4.340 0.000 0.000 0.266 1023 L C 1.198 178.133 176.870 0.108 0.000 1.002 1023 L CA -1.245 53.640 54.840 0.075 0.000 0.818 1023 L CB 1.694 43.803 42.059 0.083 0.000 1.325 1023 L HN 0.017 nan 8.230 nan 0.000 0.418 1024 Q N 0.764 120.660 119.800 0.161 0.000 2.269 1024 Q HA 0.148 4.488 4.340 0.000 0.000 0.201 1024 Q C 0.042 176.161 176.000 0.200 0.000 0.946 1024 Q CA 0.831 56.734 55.803 0.168 0.000 0.877 1024 Q CB 0.207 29.062 28.738 0.194 0.000 0.963 1024 Q HN 0.349 nan 8.270 nan 0.000 0.472 1025 F N 2.259 122.218 119.950 0.016 0.000 2.403 1025 F HA 0.148 4.675 4.527 0.000 0.000 0.320 1025 F C -1.568 174.244 175.800 0.021 0.000 1.176 1025 F CA -2.290 55.721 58.000 0.018 0.000 1.206 1025 F CB 0.148 39.161 39.000 0.022 0.000 1.235 1025 F HN -0.099 nan 8.300 nan 0.000 0.565 1026 P HA 0.088 nan 4.420 nan 0.000 0.256 1026 P C 0.557 177.923 177.300 0.111 0.000 1.689 1026 P CA 0.180 63.320 63.100 0.066 0.000 1.124 1026 P CB 0.553 32.253 31.700 0.001 0.000 1.766 1027 V N 3.539 123.521 119.914 0.114 0.000 2.392 1027 V HA -0.206 3.914 4.120 0.000 0.000 0.249 1027 V C 2.739 178.905 176.094 0.119 0.000 1.059 1027 V CA 2.726 65.097 62.300 0.118 0.000 1.051 1027 V CB -1.457 30.426 31.823 0.099 0.000 0.658 1027 V HN 0.500 nan 8.190 nan 0.000 0.455 1028 G N -0.501 108.347 108.800 0.080 0.000 2.418 1028 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 1028 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 1028 G C 1.722 176.673 174.900 0.085 0.000 1.158 1028 G CA 0.903 46.038 45.100 0.059 0.000 0.771 1028 G HN 0.449 nan 8.290 nan 0.000 0.545 1029 R N -0.108 120.438 120.500 0.076 0.000 2.066 1029 R HA -0.019 4.321 4.340 0.000 0.000 0.232 1029 R C 2.656 179.021 176.300 0.107 0.000 1.131 1029 R CA 1.387 57.533 56.100 0.076 0.000 0.955 1029 R CB -0.445 29.885 30.300 0.050 0.000 0.851 1029 R HN 0.218 nan 8.270 nan 0.000 0.432 1030 V N 1.011 120.998 119.914 0.121 0.000 2.282 1030 V HA -0.319 3.801 4.120 0.000 0.000 0.249 1030 V C 2.501 178.669 176.094 0.123 0.000 1.057 1030 V CA 2.244 64.613 62.300 0.115 0.000 1.032 1030 V CB -0.916 30.976 31.823 0.115 0.000 0.645 1030 V HN 0.525 nan 8.190 nan 0.000 0.447 1031 H N 0.426 119.527 119.070 0.052 0.000 2.319 1031 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 1031 H C 2.555 177.915 175.328 0.053 0.000 1.092 1031 H CA 2.395 58.471 56.048 0.047 0.000 1.302 1031 H CB -0.078 29.710 29.762 0.042 0.000 1.373 1031 H HN 0.288 nan 8.280 nan 0.000 0.497 1032 R N 0.112 120.767 120.500 0.258 0.000 2.080 1032 R HA -0.105 4.235 4.340 0.000 0.000 0.236 1032 R C 2.794 179.181 176.300 0.146 0.000 1.137 1032 R CA 1.492 57.699 56.100 0.178 0.000 0.943 1032 R CB -0.205 30.158 30.300 0.105 0.000 0.846 1032 R HN 0.302 nan 8.270 nan 0.000 0.431 1033 L N 0.723 122.023 121.223 0.128 0.000 2.131 1033 L HA -0.202 4.138 4.340 0.000 0.000 0.210 1033 L C 2.444 179.423 176.870 0.181 0.000 1.092 1033 L CA 0.926 55.846 54.840 0.132 0.000 0.759 1033 L CB -0.412 41.715 42.059 0.114 0.000 0.903 1033 L HN 0.291 nan 8.230 nan 0.000 0.435 1034 L N -0.013 121.286 121.223 0.128 0.000 1.994 1034 L HA -0.210 4.130 4.340 0.000 0.000 0.208 1034 L C 3.018 180.034 176.870 0.244 0.000 1.071 1034 L CA 1.665 56.586 54.840 0.135 0.000 0.745 1034 L CB -0.553 41.473 42.059 -0.055 0.000 0.892 1034 L HN 0.383 nan 8.230 nan 0.000 0.431 1035 R N 0.644 121.226 120.500 0.136 0.000 2.066 1035 R HA -0.151 4.189 4.340 0.000 0.000 0.232 1035 R C 1.957 178.313 176.300 0.093 0.000 1.131 1035 R CA 1.121 57.291 56.100 0.116 0.000 0.955 1035 R CB -0.580 29.789 30.300 0.115 0.000 0.851 1035 R HN 0.256 nan 8.270 nan 0.000 0.432 1036 K N 0.818 121.276 120.400 0.096 0.000 2.519 1036 K HA -0.015 4.305 4.320 0.000 0.000 0.196 1036 K C 1.622 178.232 176.600 0.017 0.000 1.041 1036 K CA 0.946 57.266 56.287 0.054 0.000 0.954 1036 K CB 0.054 32.591 32.500 0.061 0.000 0.774 1036 K HN 0.495 nan 8.250 nan 0.000 0.480 1037 G N 0.703 109.527 108.800 0.041 0.000 3.088 1037 G HA2 -0.057 3.903 3.960 0.000 0.000 0.217 1037 G HA3 -0.057 3.903 3.960 0.000 0.000 0.217 1037 G C -0.395 174.114 174.900 -0.651 0.000 1.159 1037 G CA -0.458 44.528 45.100 -0.189 0.000 0.760 1037 G HN 0.370 nan 8.290 nan 0.000 0.550 1038 N N -0.935 117.581 118.700 -0.307 0.000 2.608 1038 N HA -0.210 4.530 4.740 0.000 0.000 0.273 1038 N C -0.098 175.167 175.510 -0.408 0.000 1.133 1038 N CA 0.244 53.134 53.050 -0.267 0.000 0.726 1038 N CB -0.665 37.686 38.487 -0.226 0.000 0.890 1038 N HN 0.530 nan 8.380 nan 0.000 0.548 1039 Y N -0.817 119.478 120.300 -0.009 0.000 2.526 1039 Y HA 0.537 5.087 4.550 -0.000 0.000 0.265 1039 Y C 1.081 176.971 175.900 -0.018 0.000 1.092 1039 Y CA 0.447 58.538 58.100 -0.014 0.000 1.277 1039 Y CB 0.863 39.311 38.460 -0.021 0.000 1.228 1039 Y HN 0.444 nan 8.280 nan 0.000 0.507 1040 A N -0.607 122.281 122.820 0.114 0.000 2.581 1040 A HA 0.431 4.751 4.320 0.000 0.000 0.290 1040 A C 0.171 177.777 177.584 0.036 0.000 1.119 1040 A CA -0.572 51.501 52.037 0.059 0.000 0.670 1040 A CB 0.824 19.855 19.000 0.052 0.000 1.280 1040 A HN -0.034 nan 8.150 nan 0.000 0.425 1041 E N 0.195 120.409 120.200 0.023 0.000 2.072 1041 E HA -0.046 4.304 4.350 0.000 0.000 0.190 1041 E C 0.310 176.926 176.600 0.026 0.000 0.982 1041 E CA 1.084 57.495 56.400 0.019 0.000 0.803 1041 E CB 0.070 29.778 29.700 0.014 0.000 0.755 1041 E HN 0.523 nan 8.360 nan 0.000 0.453 1042 R N -0.528 119.986 120.500 0.024 0.000 2.888 1042 R HA 0.598 4.938 4.340 0.000 0.000 0.266 1042 R C -0.987 175.320 176.300 0.011 0.000 1.020 1042 R CA -0.719 55.397 56.100 0.027 0.000 0.963 1042 R CB 2.409 32.724 30.300 0.025 0.000 1.197 1042 R HN -0.206 nan 8.270 nan 0.000 0.481 1043 V N 1.213 121.127 119.914 0.001 0.000 2.488 1043 V HA 0.346 4.466 4.120 0.000 0.000 0.293 1043 V C 0.462 176.527 176.094 -0.049 0.000 1.027 1043 V CA -0.879 61.377 62.300 -0.073 0.000 0.862 1043 V CB 1.600 33.290 31.823 -0.222 0.000 1.008 1043 V HN 0.981 nan 8.190 nan 0.000 0.428 1044 G N 2.949 111.728 108.800 -0.035 0.000 2.771 1044 G HA2 0.331 4.291 3.960 0.000 0.000 0.242 1044 G HA3 0.331 4.291 3.960 0.000 0.000 0.242 1044 G C 1.117 176.040 174.900 0.039 0.000 1.233 1044 G CA 0.302 45.407 45.100 0.009 0.000 0.858 1044 G HN 1.077 nan 8.290 nan 0.000 0.591 1045 A N 0.121 122.993 122.820 0.088 0.000 2.014 1045 A HA 0.186 4.506 4.320 0.000 0.000 0.218 1045 A C 2.452 180.106 177.584 0.116 0.000 1.163 1045 A CA 1.948 54.069 52.037 0.140 0.000 0.652 1045 A CB -0.397 18.667 19.000 0.107 0.000 0.808 1045 A HN 1.002 nan 8.150 nan 0.000 0.449 1046 G N -0.924 107.922 108.800 0.077 0.000 2.539 1046 G HA2 0.219 4.179 3.960 0.000 0.000 0.215 1046 G HA3 0.219 4.179 3.960 0.000 0.000 0.215 1046 G C 1.629 176.588 174.900 0.097 0.000 1.141 1046 G CA 1.011 46.165 45.100 0.091 0.000 0.806 1046 G HN 0.648 nan 8.290 nan 0.000 0.533 1047 A N 2.283 125.122 122.820 0.032 0.000 1.869 1047 A HA -0.087 4.233 4.320 0.000 0.000 0.218 1047 A C 1.025 178.626 177.584 0.027 0.000 1.203 1047 A CA 2.251 54.282 52.037 -0.009 0.000 0.638 1047 A CB -1.346 17.599 19.000 -0.092 0.000 0.831 1047 A HN 0.408 nan 8.150 nan 0.000 0.450 1048 P HA -0.075 nan 4.420 nan 0.000 0.218 1048 P C 1.650 179.009 177.300 0.099 0.000 1.149 1048 P CA 1.409 64.537 63.100 0.047 0.000 0.817 1048 P CB -0.189 31.561 31.700 0.083 0.000 0.785 1049 V N -0.489 119.492 119.914 0.111 0.000 2.261 1049 V HA -0.254 3.866 4.120 0.000 0.000 0.246 1049 V C 2.639 178.788 176.094 0.092 0.000 1.047 1049 V CA 1.828 64.186 62.300 0.095 0.000 1.015 1049 V CB -1.427 30.446 31.823 0.082 0.000 0.642 1049 V HN -0.019 nan 8.190 nan 0.000 0.446 1050 Y N -0.052 120.245 120.300 -0.004 0.000 2.081 1050 Y HA -0.323 4.227 4.550 -0.000 0.000 0.280 1050 Y C 2.366 178.248 175.900 -0.029 0.000 1.163 1050 Y CA 2.207 60.295 58.100 -0.020 0.000 1.135 1050 Y CB -0.135 38.309 38.460 -0.027 0.000 0.970 1050 Y HN 0.259 nan 8.280 nan 0.000 0.498 1051 L N 0.506 121.875 121.223 0.244 0.000 2.083 1051 L HA -0.111 4.229 4.340 0.000 0.000 0.209 1051 L C 2.318 179.224 176.870 0.059 0.000 1.083 1051 L CA 2.115 57.033 54.840 0.130 0.000 0.752 1051 L CB -1.319 40.764 42.059 0.041 0.000 0.899 1051 L HN 0.247 nan 8.230 nan 0.000 0.433 1052 A N -0.301 122.556 122.820 0.062 0.000 1.898 1052 A HA -0.043 4.277 4.320 0.000 0.000 0.216 1052 A C 2.488 180.037 177.584 -0.057 0.000 1.181 1052 A CA 1.746 53.813 52.037 0.050 0.000 0.620 1052 A CB -1.214 17.857 19.000 0.119 0.000 0.819 1052 A HN 0.590 nan 8.150 nan 0.000 0.442 1053 A N -0.472 122.323 122.820 -0.042 0.000 1.908 1053 A HA -0.071 4.249 4.320 0.000 0.000 0.218 1053 A C 2.164 179.682 177.584 -0.111 0.000 1.181 1053 A CA 2.021 53.999 52.037 -0.099 0.000 0.627 1053 A CB -0.917 17.988 19.000 -0.159 0.000 0.818 1053 A HN 0.479 nan 8.150 nan 0.000 0.445 1054 V N -0.216 119.660 119.914 -0.062 0.000 2.667 1054 V HA -0.145 3.975 4.120 0.000 0.000 0.252 1054 V C 2.400 178.457 176.094 -0.062 0.000 1.065 1054 V CA 1.419 63.717 62.300 -0.002 0.000 1.083 1054 V CB -0.624 31.251 31.823 0.086 0.000 0.692 1054 V HN 0.533 nan 8.190 nan 0.000 0.468 1055 L N -0.230 120.883 121.223 -0.183 0.000 2.095 1055 L HA -0.113 4.227 4.340 0.000 0.000 0.204 1055 L C 2.554 179.033 176.870 -0.651 0.000 1.080 1055 L CA 1.558 56.210 54.840 -0.314 0.000 0.759 1055 L CB -0.413 41.489 42.059 -0.261 0.000 0.914 1055 L HN 0.374 nan 8.230 nan 0.000 0.439 1056 E N -0.074 119.594 120.200 -0.887 0.000 2.038 1056 E HA -0.308 4.042 4.350 0.000 0.000 0.195 1056 E C 2.200 178.596 176.600 -0.340 0.000 1.000 1056 E CA 1.698 57.559 56.400 -0.897 0.000 0.803 1056 E CB -0.231 29.163 29.700 -0.510 0.000 0.750 1056 E HN 0.401 nan 8.360 nan 0.000 0.448 1057 Y N 1.084 121.227 120.300 -0.261 0.000 2.165 1057 Y HA -0.213 4.338 4.550 0.000 0.000 0.286 1057 Y C 1.894 177.725 175.900 -0.114 0.000 1.155 1057 Y CA 1.629 59.640 58.100 -0.148 0.000 1.164 1057 Y CB -0.314 38.074 38.460 -0.119 0.000 0.978 1057 Y HN 0.060 nan 8.280 nan 0.000 0.513 1058 L N -0.758 120.239 121.223 -0.377 0.000 2.083 1058 L HA -0.234 4.106 4.340 0.000 0.000 0.209 1058 L C 2.331 179.014 176.870 -0.310 0.000 1.083 1058 L CA 1.781 56.384 54.840 -0.396 0.000 0.752 1058 L CB -0.837 41.130 42.059 -0.154 0.000 0.899 1058 L HN 0.260 nan 8.230 nan 0.000 0.433 1059 T N -0.057 114.360 114.554 -0.230 0.000 2.595 1059 T HA -0.243 4.107 4.350 0.000 0.000 0.264 1059 T C 2.011 176.643 174.700 -0.114 0.000 1.058 1059 T CA 1.475 63.510 62.100 -0.108 0.000 1.166 1059 T CB -0.438 68.422 68.868 -0.012 0.000 0.863 1059 T HN 0.457 nan 8.240 nan 0.000 0.415 1060 A N 1.433 124.173 122.820 -0.134 0.000 1.927 1060 A HA -0.264 4.056 4.320 0.000 0.000 0.220 1060 A C 2.194 179.688 177.584 -0.149 0.000 1.185 1060 A CA 2.424 54.400 52.037 -0.102 0.000 0.639 1060 A CB -0.869 18.084 19.000 -0.077 0.000 0.820 1060 A HN 0.529 nan 8.150 nan 0.000 0.451 1061 E N 0.122 120.143 120.200 -0.298 0.000 2.049 1061 E HA -0.185 4.165 4.350 0.000 0.000 0.198 1061 E C 1.769 178.282 176.600 -0.146 0.000 1.007 1061 E CA 1.849 58.084 56.400 -0.276 0.000 0.809 1061 E CB -0.384 29.041 29.700 -0.458 0.000 0.749 1061 E HN 0.655 nan 8.360 nan 0.000 0.450 1062 I N 0.040 120.533 120.570 -0.128 0.000 2.142 1062 I HA -0.283 3.887 4.170 0.000 0.000 0.240 1062 I C 2.418 178.513 176.117 -0.036 0.000 1.078 1062 I CA 0.992 62.252 61.300 -0.065 0.000 1.343 1062 I CB -0.355 37.617 38.000 -0.047 0.000 1.046 1062 I HN 0.165 nan 8.210 nan 0.000 0.405 1063 L N 0.470 121.675 121.223 -0.029 0.000 2.043 1063 L HA -0.266 4.074 4.340 0.000 0.000 0.212 1063 L C 2.607 179.469 176.870 -0.013 0.000 1.075 1063 L CA 1.479 56.314 54.840 -0.008 0.000 0.752 1063 L CB -0.652 41.409 42.059 0.004 0.000 0.891 1063 L HN 0.301 nan 8.230 nan 0.000 0.432 1064 E N 1.096 121.279 120.200 -0.027 0.000 2.013 1064 E HA -0.246 4.104 4.350 0.000 0.000 0.202 1064 E C 2.094 178.681 176.600 -0.021 0.000 1.018 1064 E CA 1.849 58.234 56.400 -0.023 0.000 0.834 1064 E CB -0.526 29.155 29.700 -0.031 0.000 0.770 1064 E HN 0.389 nan 8.360 nan 0.000 0.459 1065 L N -0.081 121.128 121.223 -0.024 0.000 2.131 1065 L HA -0.127 4.213 4.340 0.000 0.000 0.210 1065 L C 2.566 179.428 176.870 -0.012 0.000 1.092 1065 L CA 1.049 55.878 54.840 -0.018 0.000 0.759 1065 L CB -0.692 41.357 42.059 -0.017 0.000 0.903 1065 L HN 0.264 nan 8.230 nan 0.000 0.435 1066 A N 0.498 123.315 122.820 -0.004 0.000 1.929 1066 A HA -0.032 4.288 4.320 0.000 0.000 0.216 1066 A C 2.441 180.021 177.584 -0.007 0.000 1.176 1066 A CA 1.437 53.484 52.037 0.016 0.000 0.628 1066 A CB -1.042 17.977 19.000 0.032 0.000 0.816 1066 A HN 0.406 nan 8.150 nan 0.000 0.444 1067 G N 0.254 109.045 108.800 -0.016 0.000 2.418 1067 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 1067 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 1067 G C 1.359 176.220 174.900 -0.065 0.000 1.158 1067 G CA 1.056 46.135 45.100 -0.034 0.000 0.771 1067 G HN 0.523 nan 8.290 nan 0.000 0.545 1068 N N 1.554 120.224 118.700 -0.050 0.000 2.069 1068 N HA -0.114 4.626 4.740 0.000 0.000 0.191 1068 N C 2.488 177.945 175.510 -0.089 0.000 1.031 1068 N CA 1.426 54.442 53.050 -0.056 0.000 0.852 1068 N CB -0.714 37.752 38.487 -0.035 0.000 1.018 1068 N HN 0.313 nan 8.380 nan 0.000 0.423 1069 A N 1.114 123.877 122.820 -0.094 0.000 1.908 1069 A HA -0.047 4.273 4.320 0.000 0.000 0.218 1069 A C 2.403 179.783 177.584 -0.340 0.000 1.181 1069 A CA 2.140 54.097 52.037 -0.134 0.000 0.627 1069 A CB -0.970 18.001 19.000 -0.049 0.000 0.818 1069 A HN 0.341 nan 8.150 nan 0.000 0.445 1070 A N -0.183 122.357 122.820 -0.467 0.000 1.859 1070 A HA -0.241 4.079 4.320 0.000 0.000 0.217 1070 A C 2.289 179.684 177.584 -0.316 0.000 1.198 1070 A CA 2.039 53.684 52.037 -0.654 0.000 0.629 1070 A CB -0.684 18.126 19.000 -0.317 0.000 0.830 1070 A HN 0.566 nan 8.150 nan 0.000 0.446 1071 R N -0.177 120.217 120.500 -0.176 0.000 2.094 1071 R HA -0.198 4.142 4.340 0.000 0.000 0.239 1071 R C 0.810 177.056 176.300 -0.090 0.000 1.137 1071 R CA 2.048 58.087 56.100 -0.102 0.000 0.943 1071 R CB -0.662 29.597 30.300 -0.068 0.000 0.850 1071 R HN 0.472 nan 8.270 nan 0.000 0.433 1072 D N 0.209 120.553 120.400 -0.093 0.000 2.407 1072 D HA -0.081 4.559 4.640 0.000 0.000 0.234 1072 D C 0.356 176.622 176.300 -0.057 0.000 1.029 1072 D CA 0.640 54.602 54.000 -0.062 0.000 0.937 1072 D CB -0.087 40.682 40.800 -0.051 0.000 0.882 1072 D HN 0.323 nan 8.370 nan 0.000 0.531 1073 N N 0.269 118.920 118.700 -0.082 0.000 2.160 1073 N HA -0.019 4.721 4.740 0.000 0.000 0.226 1073 N C -0.090 175.408 175.510 -0.019 0.000 1.256 1073 N CA -0.130 52.897 53.050 -0.037 0.000 0.890 1073 N CB 0.946 39.421 38.487 -0.021 0.000 1.116 1073 N HN -0.115 nan 8.380 nan 0.000 0.517 1074 K N 0.466 120.844 120.400 -0.036 0.000 3.230 1074 K HA -0.152 4.168 4.320 0.000 0.000 0.285 1074 K C -0.464 176.129 176.600 -0.011 0.000 1.196 1074 K CA 0.862 57.138 56.287 -0.019 0.000 0.838 1074 K CB -1.743 30.755 32.500 -0.004 0.000 1.262 1074 K HN 0.377 nan 8.250 nan 0.000 0.492 1075 K N -0.176 120.205 120.400 -0.032 0.000 2.203 1075 K HA 0.362 4.682 4.320 0.000 0.000 0.251 1075 K C 1.285 177.870 176.600 -0.026 0.000 0.944 1075 K CA 0.058 56.344 56.287 -0.001 0.000 0.829 1075 K CB 1.327 33.870 32.500 0.073 0.000 1.125 1075 K HN 0.166 nan 8.250 nan 0.000 0.430 1076 T N -1.664 112.894 114.554 0.007 0.000 3.001 1076 T HA 0.091 4.441 4.350 0.000 0.000 0.251 1076 T C 0.605 175.317 174.700 0.020 0.000 1.040 1076 T CA -0.135 61.966 62.100 0.001 0.000 0.985 1076 T CB 0.218 69.088 68.868 0.003 0.000 1.011 1076 T HN 0.417 nan 8.240 nan 0.000 0.509 1077 R N 1.208 121.739 120.500 0.053 0.000 2.338 1077 R HA 0.574 4.914 4.340 0.000 0.000 0.317 1077 R C -0.925 175.463 176.300 0.147 0.000 0.968 1077 R CA -0.855 55.287 56.100 0.070 0.000 0.849 1077 R CB 0.725 31.058 30.300 0.055 0.000 1.128 1077 R HN 0.281 nan 8.270 nan 0.000 0.448 1078 I N 7.250 127.903 120.570 0.138 0.000 2.452 1078 I HA 0.128 4.298 4.170 0.000 0.000 0.287 1078 I C 0.689 176.884 176.117 0.130 0.000 1.079 1078 I CA -0.066 61.369 61.300 0.225 0.000 1.387 1078 I CB 0.499 38.571 38.000 0.121 0.000 1.404 1078 I HN 0.562 nan 8.210 nan 0.000 0.522 1079 I N 4.415 125.015 120.570 0.050 0.000 3.023 1079 I HA 0.498 4.668 4.170 0.000 0.000 0.312 1079 I C -2.202 173.826 176.117 -0.149 0.000 1.056 1079 I CA -2.441 58.788 61.300 -0.118 0.000 1.033 1079 I CB 1.298 39.171 38.000 -0.211 0.000 1.233 1079 I HN 0.205 nan 8.210 nan 0.000 0.462 1080 P HA -0.255 nan 4.420 nan 0.000 0.217 1080 P C 1.447 178.696 177.300 -0.086 0.000 1.158 1080 P CA 1.794 64.850 63.100 -0.074 0.000 0.887 1080 P CB -0.063 31.600 31.700 -0.061 0.000 0.792 1081 R N -0.389 120.014 120.500 -0.162 0.000 2.096 1081 R HA -0.202 4.138 4.340 0.000 0.000 0.240 1081 R C 2.141 178.420 176.300 -0.035 0.000 1.139 1081 R CA 2.024 58.048 56.100 -0.127 0.000 0.952 1081 R CB -1.781 28.407 30.300 -0.187 0.000 0.854 1081 R HN 0.398 nan 8.270 nan 0.000 0.436 1082 H N -0.793 118.276 119.070 -0.002 0.000 2.489 1082 H HA -0.047 4.509 4.556 0.000 0.000 0.293 1082 H C 1.870 177.195 175.328 -0.004 0.000 1.066 1082 H CA 1.104 57.151 56.048 -0.003 0.000 1.305 1082 H CB 0.051 29.811 29.762 -0.002 0.000 1.386 1082 H HN 0.163 nan 8.280 nan 0.000 0.551 1083 L N 0.033 121.308 121.223 0.088 0.000 2.127 1083 L HA -0.130 4.210 4.340 0.000 0.000 0.203 1083 L C 2.665 179.554 176.870 0.031 0.000 1.080 1083 L CA 0.725 55.594 54.840 0.049 0.000 0.768 1083 L CB -0.109 41.965 42.059 0.026 0.000 0.924 1083 L HN 0.214 nan 8.230 nan 0.000 0.444 1084 Q N 0.662 120.475 119.800 0.021 0.000 2.050 1084 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 1084 Q C 2.134 178.147 176.000 0.022 0.000 0.980 1084 Q CA 1.856 57.667 55.803 0.014 0.000 0.840 1084 Q CB -0.363 28.378 28.738 0.004 0.000 0.898 1084 Q HN 0.416 nan 8.270 nan 0.000 0.424 1085 L N -0.058 121.188 121.223 0.037 0.000 2.012 1085 L HA -0.188 4.152 4.340 0.000 0.000 0.210 1085 L C 2.492 179.379 176.870 0.029 0.000 1.073 1085 L CA 1.225 56.089 54.840 0.039 0.000 0.748 1085 L CB -0.891 41.207 42.059 0.065 0.000 0.891 1085 L HN 0.401 nan 8.230 nan 0.000 0.431 1086 A N -0.749 122.091 122.820 0.033 0.000 1.978 1086 A HA -0.145 4.175 4.320 0.000 0.000 0.220 1086 A C 2.315 179.903 177.584 0.007 0.000 1.170 1086 A CA 1.786 53.834 52.037 0.017 0.000 0.636 1086 A CB -0.654 18.356 19.000 0.017 0.000 0.810 1086 A HN 0.235 nan 8.150 nan 0.000 0.448 1087 V N 0.303 120.222 119.914 0.009 0.000 2.302 1087 V HA -0.127 3.993 4.120 0.000 0.000 0.243 1087 V C 2.299 178.395 176.094 0.004 0.000 1.036 1087 V CA 1.643 63.945 62.300 0.003 0.000 1.020 1087 V CB -0.586 31.238 31.823 0.003 0.000 0.657 1087 V HN 0.524 nan 8.190 nan 0.000 0.453 1088 R N 0.699 121.204 120.500 0.007 0.000 2.323 1088 R HA 0.053 4.393 4.340 0.000 0.000 0.198 1088 R C 1.086 177.390 176.300 0.007 0.000 0.988 1088 R CA 0.390 56.494 56.100 0.006 0.000 1.041 1088 R CB -0.549 29.756 30.300 0.007 0.000 0.926 1088 R HN 0.480 nan 8.270 nan 0.000 0.476 1089 N N 0.917 119.621 118.700 0.007 0.000 2.282 1089 N HA -0.042 4.698 4.740 0.000 0.000 0.185 1089 N C -0.511 175.002 175.510 0.004 0.000 1.099 1089 N CA 0.304 53.358 53.050 0.006 0.000 0.878 1089 N CB 0.453 38.944 38.487 0.007 0.000 0.993 1089 N HN 0.173 nan 8.380 nan 0.000 0.481 1090 D N 0.526 120.928 120.400 0.003 0.000 2.349 1090 D HA 0.084 4.724 4.640 0.000 0.000 0.232 1090 D C 1.048 177.351 176.300 0.004 0.000 1.071 1090 D CA -0.315 53.687 54.000 0.003 0.000 0.832 1090 D CB 1.563 42.362 40.800 -0.001 0.000 1.086 1090 D HN -0.026 nan 8.370 nan 0.000 0.504 1091 E N 2.833 123.037 120.200 0.006 0.000 2.065 1091 E HA -0.291 4.059 4.350 0.000 0.000 0.201 1091 E C 1.035 177.639 176.600 0.008 0.000 1.016 1091 E CA 1.706 58.110 56.400 0.007 0.000 0.818 1091 E CB 0.253 29.958 29.700 0.007 0.000 0.749 1091 E HN 0.644 nan 8.360 nan 0.000 0.453 1092 E N 0.268 120.474 120.200 0.010 0.000 2.017 1092 E HA -0.201 4.149 4.350 0.000 0.000 0.193 1092 E C 2.452 179.057 176.600 0.008 0.000 0.997 1092 E CA 1.208 57.615 56.400 0.012 0.000 0.804 1092 E CB -0.258 29.454 29.700 0.020 0.000 0.757 1092 E HN 0.352 nan 8.360 nan 0.000 0.448 1093 L N 1.301 122.525 121.223 0.003 0.000 2.042 1093 L HA -0.238 4.102 4.340 0.000 0.000 0.210 1093 L C 2.481 179.350 176.870 -0.001 0.000 1.076 1093 L CA 1.282 56.120 54.840 -0.004 0.000 0.749 1093 L CB -0.530 41.520 42.059 -0.014 0.000 0.893 1093 L HN 0.186 nan 8.230 nan 0.000 0.432 1094 N N 0.449 119.149 118.700 0.002 0.000 2.205 1094 N HA -0.254 4.486 4.740 0.000 0.000 0.186 1094 N C 1.775 177.288 175.510 0.004 0.000 1.015 1094 N CA 1.489 54.541 53.050 0.003 0.000 0.862 1094 N CB -0.031 38.459 38.487 0.004 0.000 0.986 1094 N HN 0.180 nan 8.380 nan 0.000 0.429 1095 K N -0.422 119.982 120.400 0.006 0.000 2.062 1095 K HA -0.085 4.235 4.320 0.000 0.000 0.205 1095 K C 1.919 178.523 176.600 0.007 0.000 1.051 1095 K CA 0.902 57.193 56.287 0.006 0.000 0.941 1095 K CB -0.232 32.273 32.500 0.008 0.000 0.719 1095 K HN 0.218 nan 8.250 nan 0.000 0.440 1096 L N 1.119 122.345 121.223 0.007 0.000 2.083 1096 L HA -0.073 4.267 4.340 0.000 0.000 0.209 1096 L C 1.364 178.237 176.870 0.005 0.000 1.083 1096 L CA 1.613 56.457 54.840 0.007 0.000 0.752 1096 L CB -0.016 42.047 42.059 0.006 0.000 0.899 1096 L HN 0.163 nan 8.230 nan 0.000 0.433 1097 L N -0.588 120.637 121.223 0.004 0.000 2.791 1097 L HA 0.254 4.594 4.340 0.000 0.000 0.239 1097 L C 1.960 178.833 176.870 0.005 0.000 1.203 1097 L CA 0.312 55.154 54.840 0.004 0.000 1.002 1097 L CB -0.762 41.298 42.059 0.002 0.000 1.295 1097 L HN 0.321 nan 8.230 nan 0.000 0.504 1098 G N 0.485 109.288 108.800 0.005 0.000 2.564 1098 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 1098 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 1098 G C 1.272 176.175 174.900 0.005 0.000 1.120 1098 G CA 0.369 45.471 45.100 0.005 0.000 0.752 1098 G HN 0.389 nan 8.290 nan 0.000 0.558 1099 R N -0.729 119.774 120.500 0.006 0.000 2.617 1099 R HA 0.305 4.645 4.340 0.000 0.000 0.432 1099 R C -1.269 175.035 176.300 0.006 0.000 1.018 1099 R CA -0.152 55.952 56.100 0.006 0.000 1.077 1099 R CB 1.489 31.793 30.300 0.006 0.000 1.394 1099 R HN 0.127 nan 8.270 nan 0.000 0.608 1100 V N 0.753 120.670 119.914 0.006 0.000 2.656 1100 V HA 0.389 4.509 4.120 0.000 0.000 0.307 1100 V C 0.039 176.136 176.094 0.004 0.000 1.051 1100 V CA -0.550 61.754 62.300 0.006 0.000 0.893 1100 V CB 2.375 34.202 31.823 0.006 0.000 0.999 1100 V HN 0.125 nan 8.190 nan 0.000 0.426 1101 T N 5.722 120.278 114.554 0.004 0.000 2.794 1101 T HA 0.599 4.949 4.350 0.000 0.000 0.280 1101 T C -0.194 174.507 174.700 0.001 0.000 0.987 1101 T CA -0.136 61.965 62.100 0.002 0.000 0.993 1101 T CB 0.964 69.833 68.868 0.002 0.000 0.939 1101 T HN 0.388 nan 8.240 nan 0.000 0.449 1102 I N 3.159 123.729 120.570 -0.000 0.000 2.306 1102 I HA 0.382 4.552 4.170 0.000 0.000 0.288 1102 I C 0.945 177.059 176.117 -0.006 0.000 1.036 1102 I CA -0.842 60.457 61.300 -0.002 0.000 1.221 1102 I CB 0.732 38.731 38.000 -0.002 0.000 1.385 1102 I HN 0.707 nan 8.210 nan 0.000 0.472 1103 A N 6.099 128.915 122.820 -0.006 0.000 2.555 1103 A HA 0.030 4.350 4.320 0.000 0.000 0.233 1103 A C 0.908 178.482 177.584 -0.016 0.000 1.060 1103 A CA 0.156 52.187 52.037 -0.009 0.000 0.759 1103 A CB 0.108 19.103 19.000 -0.007 0.000 0.995 1103 A HN 0.806 nan 8.150 nan 0.000 0.506 1104 Q N -0.243 119.546 119.800 -0.018 0.000 2.453 1104 Q HA -0.205 4.135 4.340 0.000 0.000 0.294 1104 Q C 0.955 176.935 176.000 -0.033 0.000 1.295 1104 Q CA 1.250 57.037 55.803 -0.026 0.000 0.853 1104 Q CB -1.972 26.747 28.738 -0.032 0.000 1.193 1104 Q HN 1.232 nan 8.270 nan 0.000 0.461 1105 G N -1.166 107.620 108.800 -0.024 0.000 2.673 1105 G HA2 0.394 4.354 3.960 0.000 0.000 0.208 1105 G HA3 0.394 4.354 3.960 0.000 0.000 0.208 1105 G C 0.819 175.709 174.900 -0.018 0.000 1.128 1105 G CA 1.013 46.100 45.100 -0.023 0.000 0.805 1105 G HN 0.977 nan 8.290 nan 0.000 0.526 1106 G N -0.857 107.935 108.800 -0.013 0.000 2.645 1106 G HA2 0.139 4.099 3.960 0.000 0.000 0.239 1106 G HA3 0.139 4.099 3.960 0.000 0.000 0.239 1106 G C 0.056 174.954 174.900 -0.003 0.000 1.331 1106 G CA 0.577 45.672 45.100 -0.009 0.000 0.890 1106 G HN 1.563 nan 8.290 nan 0.000 0.572 1107 V N -2.465 117.449 119.914 -0.000 0.000 3.113 1107 V HA 0.858 4.978 4.120 0.000 0.000 0.316 1107 V C 0.831 176.928 176.094 0.006 0.000 1.125 1107 V CA -1.297 61.005 62.300 0.003 0.000 1.026 1107 V CB 1.687 33.511 31.823 0.002 0.000 1.080 1107 V HN 1.064 nan 8.190 nan 0.000 0.444 1108 L N 1.541 122.769 121.223 0.007 0.000 2.417 1108 L HA 0.411 4.751 4.340 0.000 0.000 0.268 1108 L C -2.100 174.775 176.870 0.008 0.000 1.158 1108 L CA -1.317 53.528 54.840 0.009 0.000 0.819 1108 L CB 0.844 42.908 42.059 0.009 0.000 1.112 1108 L HN 0.548 nan 8.230 nan 0.000 0.458 1109 P HA 0.170 nan 4.420 nan 0.000 0.270 1109 P C -1.152 176.152 177.300 0.006 0.000 1.242 1109 P CA 0.084 63.188 63.100 0.007 0.000 0.768 1109 P CB 0.386 32.091 31.700 0.009 0.000 0.820 1110 N N 3.224 121.927 118.700 0.005 0.000 2.600 1110 N HA 0.353 5.093 4.740 0.000 0.000 0.272 1110 N C -1.786 173.726 175.510 0.003 0.000 1.095 1110 N CA -0.373 52.679 53.050 0.004 0.000 0.993 1110 N CB 0.955 39.445 38.487 0.004 0.000 1.603 1110 N HN 0.099 nan 8.380 nan 0.000 0.526 1111 I N 2.126 122.698 120.570 0.003 0.000 2.406 1111 I HA 0.316 4.486 4.170 0.000 0.000 0.290 1111 I C -0.008 176.110 176.117 0.002 0.000 0.999 1111 I CA -0.981 60.321 61.300 0.003 0.000 1.124 1111 I CB 1.778 39.780 38.000 0.003 0.000 1.289 1111 I HN 0.296 nan 8.210 nan 0.000 0.441 1112 Q N 3.716 123.518 119.800 0.002 0.000 2.269 1112 Q HA -0.018 4.322 4.340 0.000 0.000 0.300 1112 Q C 1.457 177.458 176.000 0.002 0.000 1.070 1112 Q CA 0.292 56.096 55.803 0.002 0.000 0.957 1112 Q CB 0.852 29.591 28.738 0.002 0.000 1.131 1112 Q HN 0.941 nan 8.270 nan 0.000 0.377 1113 S N 2.092 117.793 115.700 0.002 0.000 2.380 1113 S HA -0.241 4.229 4.470 0.000 0.000 0.229 1113 S C 1.750 176.351 174.600 0.002 0.000 1.050 1113 S CA 1.719 59.920 58.200 0.002 0.000 1.100 1113 S CB -0.819 62.382 63.200 0.002 0.000 0.984 1113 S HN 0.548 nan 8.310 nan 0.000 0.434 1114 V N 1.549 121.464 119.914 0.002 0.000 2.794 1114 V HA -0.055 4.065 4.120 0.000 0.000 0.260 1114 V C 1.867 177.962 176.094 0.001 0.000 1.103 1114 V CA 1.852 64.153 62.300 0.001 0.000 1.125 1114 V CB -0.709 31.115 31.823 0.001 0.000 0.702 1114 V HN 0.636 nan 8.190 nan 0.000 0.494 1115 L N -0.702 120.522 121.223 0.001 0.000 2.567 1115 L HA 0.260 4.600 4.340 0.000 0.000 0.225 1115 L C 0.880 177.751 176.870 0.001 0.000 1.119 1115 L CA -0.130 54.711 54.840 0.001 0.000 0.871 1115 L CB -0.025 42.035 42.059 0.002 0.000 1.036 1115 L HN 0.224 nan 8.230 nan 0.000 0.459 1116 L N 2.064 123.288 121.223 0.002 0.000 2.439 1116 L HA 0.169 4.509 4.340 0.000 0.000 0.269 1116 L C -1.455 175.415 176.870 0.001 0.000 1.179 1116 L CA -1.695 53.146 54.840 0.002 0.000 0.828 1116 L CB 0.124 42.184 42.059 0.002 0.000 1.106 1116 L HN -0.055 nan 8.230 nan 0.000 0.467 1117 P HA -0.076 nan 4.420 nan 0.000 0.264 1117 P C -1.035 176.266 177.300 0.001 0.000 1.179 1117 P CA 0.052 63.153 63.100 0.001 0.000 0.763 1117 P CB 0.322 32.023 31.700 0.001 0.000 0.806 1118 K N 3.413 123.814 120.400 0.001 0.000 2.054 1118 K HA 0.059 4.379 4.320 0.000 0.000 0.242 1118 K C 0.841 177.441 176.600 0.001 0.000 1.157 1118 K CA -0.002 56.285 56.287 0.001 0.000 1.079 1118 K CB -0.128 32.373 32.500 0.001 0.000 1.331 1118 K HN 0.360 nan 8.250 nan 0.000 0.317 1119 K N 0.000 120.401 120.400 0.001 0.000 2.780 1119 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1119 K CA 0.000 56.288 56.287 0.001 0.000 0.838 1119 K CB 0.000 32.501 32.500 0.001 0.000 1.064 1119 K HN 0.000 nan 8.250 nan 0.000 0.543