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 1p3f_1_G DATA FIRST_RESID 1013 DATA SEQUENCE KAKTRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAVRNDEE LNKLLGRVTI AQGGVLPNIQ DATA SEQUENCE SVLLPKK 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 1013 K HA 0.000 nan 4.320 nan 0.000 0.191 1013 K C 0.000 176.604 176.600 0.007 0.000 0.988 1013 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1013 K CB 0.000 32.503 32.500 0.005 0.000 1.064 1014 A N 1.427 124.252 122.820 0.007 0.000 2.322 1014 A HA 0.702 5.022 4.320 -0.000 0.000 0.269 1014 A C -0.476 177.114 177.584 0.010 0.000 1.094 1014 A CA -0.209 51.834 52.037 0.009 0.000 0.807 1014 A CB 0.661 19.667 19.000 0.010 0.000 1.047 1014 A HN 0.280 nan 8.150 nan 0.000 0.487 1015 K N 0.615 121.022 120.400 0.012 0.000 2.207 1015 K HA 0.523 4.843 4.320 -0.000 0.000 0.255 1015 K C 0.057 176.667 176.600 0.017 0.000 0.941 1015 K CA -0.117 56.178 56.287 0.013 0.000 0.825 1015 K CB 1.290 33.797 32.500 0.012 0.000 1.119 1015 K HN 0.799 nan 8.250 nan 0.000 0.430 1016 T N 0.471 115.036 114.554 0.018 0.000 2.910 1016 T HA 0.263 4.613 4.350 -0.000 0.000 0.293 1016 T C 1.015 175.731 174.700 0.027 0.000 1.015 1016 T CA -0.394 61.720 62.100 0.024 0.000 1.094 1016 T CB 0.930 69.812 68.868 0.023 0.000 0.968 1016 T HN 0.606 nan 8.240 nan 0.000 0.521 1017 R N 1.536 122.057 120.500 0.034 0.000 2.139 1017 R HA -0.101 4.239 4.340 -0.000 0.000 0.243 1017 R C 2.675 178.996 176.300 0.034 0.000 1.145 1017 R CA 1.599 57.719 56.100 0.034 0.000 0.976 1017 R CB -0.633 29.694 30.300 0.044 0.000 0.866 1017 R HN 0.684 nan 8.270 nan 0.000 0.449 1018 S N 0.535 116.260 115.700 0.041 0.000 2.399 1018 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 1018 S C 2.082 176.705 174.600 0.037 0.000 1.022 1018 S CA 1.585 59.814 58.200 0.048 0.000 0.983 1018 S CB -0.077 63.157 63.200 0.056 0.000 0.803 1018 S HN 0.502 nan 8.310 nan 0.000 0.480 1019 S N 1.848 117.566 115.700 0.029 0.000 2.414 1019 S HA 0.070 4.540 4.470 -0.000 0.000 0.227 1019 S C 1.735 176.345 174.600 0.017 0.000 1.022 1019 S CA 0.166 58.379 58.200 0.022 0.000 0.958 1019 S CB -0.250 62.961 63.200 0.018 0.000 0.797 1019 S HN 0.398 nan 8.310 nan 0.000 0.493 1020 R N 1.432 121.942 120.500 0.016 0.000 2.092 1020 R HA 0.190 4.530 4.340 -0.000 0.000 0.231 1020 R C 2.418 178.721 176.300 0.006 0.000 1.119 1020 R CA 1.158 57.264 56.100 0.011 0.000 0.970 1020 R CB -0.517 29.790 30.300 0.012 0.000 0.864 1020 R HN 0.558 nan 8.270 nan 0.000 0.440 1021 A N 0.439 123.264 122.820 0.008 0.000 2.169 1021 A HA 0.193 4.513 4.320 -0.000 0.000 0.212 1021 A C 1.123 178.705 177.584 -0.003 0.000 1.153 1021 A CA 0.657 52.693 52.037 -0.002 0.000 0.756 1021 A CB -0.048 18.953 19.000 0.001 0.000 0.813 1021 A HN 0.410 nan 8.150 nan 0.000 0.471 1022 G N -0.531 108.274 108.800 0.009 0.000 2.385 1022 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.294 1022 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.294 1022 G C -0.349 174.564 174.900 0.021 0.000 1.070 1022 G CA 0.516 45.623 45.100 0.011 0.000 1.172 1022 G HN 0.553 nan 8.290 nan 0.000 0.516 1023 L N -0.942 120.306 121.223 0.042 0.000 2.359 1023 L HA 0.507 4.847 4.340 -0.000 0.000 0.256 1023 L C 1.054 177.985 176.870 0.103 0.000 1.026 1023 L CA -1.329 53.552 54.840 0.069 0.000 0.828 1023 L CB 1.534 43.640 42.059 0.078 0.000 1.406 1023 L HN 0.051 nan 8.230 nan 0.000 0.413 1024 Q N 0.241 120.138 119.800 0.160 0.000 2.204 1024 Q HA 0.172 4.512 4.340 -0.000 0.000 0.198 1024 Q C 0.059 176.177 176.000 0.195 0.000 0.946 1024 Q CA 0.836 56.742 55.803 0.171 0.000 0.859 1024 Q CB 0.141 28.998 28.738 0.199 0.000 0.946 1024 Q HN 0.324 nan 8.270 nan 0.000 0.474 1025 F N 2.176 122.136 119.950 0.016 0.000 2.545 1025 F HA 0.096 4.622 4.527 -0.000 0.000 0.348 1025 F C -1.575 174.239 175.800 0.023 0.000 1.163 1025 F CA -2.243 55.769 58.000 0.020 0.000 1.331 1025 F CB -0.115 38.899 39.000 0.025 0.000 1.138 1025 F HN -0.120 nan 8.300 nan 0.000 0.602 1026 P HA 0.053 nan 4.420 nan 0.000 0.259 1026 P C 0.866 178.222 177.300 0.094 0.000 1.635 1026 P CA 0.267 63.391 63.100 0.039 0.000 1.199 1026 P CB 0.127 31.820 31.700 -0.012 0.000 1.850 1027 V N 2.773 122.747 119.914 0.101 0.000 2.324 1027 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 1027 V C 2.521 178.683 176.094 0.113 0.000 1.060 1027 V CA 2.784 65.144 62.300 0.101 0.000 1.042 1027 V CB -1.383 30.485 31.823 0.075 0.000 0.650 1027 V HN 0.550 nan 8.190 nan 0.000 0.450 1028 G N -0.766 108.094 108.800 0.099 0.000 2.421 1028 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 1028 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 1028 G C 1.687 176.656 174.900 0.115 0.000 1.171 1028 G CA 0.925 46.095 45.100 0.117 0.000 0.775 1028 G HN 0.445 nan 8.290 nan 0.000 0.543 1029 R N -0.147 120.401 120.500 0.079 0.000 2.091 1029 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 1029 R C 2.581 178.942 176.300 0.102 0.000 1.136 1029 R CA 1.581 57.721 56.100 0.067 0.000 0.959 1029 R CB -0.494 29.828 30.300 0.036 0.000 0.856 1029 R HN 0.235 nan 8.270 nan 0.000 0.437 1030 V N 0.433 120.422 119.914 0.125 0.000 2.407 1030 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 1030 V C 2.261 178.467 176.094 0.187 0.000 1.055 1030 V CA 2.124 64.508 62.300 0.141 0.000 1.049 1030 V CB -0.687 31.220 31.823 0.140 0.000 0.662 1030 V HN 0.484 nan 8.190 nan 0.000 0.455 1031 H N 0.429 119.535 119.070 0.061 0.000 2.357 1031 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 1031 H C 2.430 177.794 175.328 0.060 0.000 1.082 1031 H CA 2.116 58.198 56.048 0.057 0.000 1.342 1031 H CB -0.136 29.654 29.762 0.048 0.000 1.389 1031 H HN 0.266 nan 8.280 nan 0.000 0.511 1032 R N -0.137 120.411 120.500 0.081 0.000 2.082 1032 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 1032 R C 2.597 178.926 176.300 0.049 0.000 1.136 1032 R CA 1.872 57.968 56.100 -0.006 0.000 0.935 1032 R CB -0.336 29.967 30.300 0.005 0.000 0.842 1032 R HN 0.315 nan 8.270 nan 0.000 0.430 1033 L N 0.732 122.010 121.223 0.091 0.000 2.012 1033 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 1033 L C 2.559 179.545 176.870 0.193 0.000 1.073 1033 L CA 1.344 56.257 54.840 0.123 0.000 0.748 1033 L CB -0.682 41.456 42.059 0.131 0.000 0.891 1033 L HN 0.273 nan 8.230 nan 0.000 0.431 1034 L N -0.408 120.944 121.223 0.216 0.000 1.997 1034 L HA -0.278 4.062 4.340 -0.000 0.000 0.216 1034 L C 2.966 180.010 176.870 0.290 0.000 1.074 1034 L CA 1.579 56.597 54.840 0.296 0.000 0.763 1034 L CB -0.654 41.537 42.059 0.219 0.000 0.890 1034 L HN 0.259 nan 8.230 nan 0.000 0.434 1035 R N 0.527 121.122 120.500 0.158 0.000 2.097 1035 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 1035 R C 2.176 178.499 176.300 0.038 0.000 1.135 1035 R CA 1.688 57.834 56.100 0.076 0.000 0.934 1035 R CB -0.531 29.762 30.300 -0.012 0.000 0.846 1035 R HN 0.358 nan 8.270 nan 0.000 0.431 1036 K N 0.265 120.678 120.400 0.022 0.000 2.442 1036 K HA -0.082 4.238 4.320 -0.000 0.000 0.199 1036 K C 1.802 178.360 176.600 -0.069 0.000 1.044 1036 K CA 1.012 57.291 56.287 -0.014 0.000 0.941 1036 K CB -0.136 32.364 32.500 -0.000 0.000 0.759 1036 K HN 0.372 nan 8.250 nan 0.000 0.472 1037 G N 0.899 109.655 108.800 -0.074 0.000 2.920 1037 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.208 1037 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.208 1037 G C -0.220 174.202 174.900 -0.797 0.000 1.159 1037 G CA -0.352 44.472 45.100 -0.459 0.000 0.784 1037 G HN 0.412 nan 8.290 nan 0.000 0.535 1038 N N -1.075 117.415 118.700 -0.350 0.000 2.669 1038 N HA -0.225 4.515 4.740 -0.000 0.000 0.266 1038 N C 0.119 175.424 175.510 -0.343 0.000 1.024 1038 N CA 0.276 53.168 53.050 -0.264 0.000 0.766 1038 N CB -0.612 37.746 38.487 -0.216 0.000 0.898 1038 N HN 0.583 nan 8.380 nan 0.000 0.548 1039 Y N -1.073 119.236 120.300 0.015 0.000 2.535 1039 Y HA 0.515 5.065 4.550 0.000 0.000 0.264 1039 Y C 1.077 176.984 175.900 0.012 0.000 1.087 1039 Y CA 0.377 58.486 58.100 0.014 0.000 1.285 1039 Y CB 0.839 39.311 38.460 0.019 0.000 1.200 1039 Y HN 0.366 nan 8.280 nan 0.000 0.514 1040 A N -0.628 122.281 122.820 0.148 0.000 2.599 1040 A HA 0.354 4.674 4.320 -0.000 0.000 0.290 1040 A C 0.236 177.857 177.584 0.062 0.000 1.101 1040 A CA -0.559 51.533 52.037 0.092 0.000 0.674 1040 A CB 0.930 19.988 19.000 0.097 0.000 1.277 1040 A HN 0.004 nan 8.150 nan 0.000 0.419 1041 E N -0.058 120.169 120.200 0.044 0.000 2.107 1041 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 1041 E C 0.231 176.856 176.600 0.041 0.000 0.982 1041 E CA 1.008 57.427 56.400 0.032 0.000 0.809 1041 E CB 0.151 29.865 29.700 0.024 0.000 0.756 1041 E HN 0.500 nan 8.360 nan 0.000 0.459 1042 R N -0.981 119.550 120.500 0.052 0.000 2.836 1042 R HA 0.538 4.878 4.340 -0.000 0.000 0.269 1042 R C -1.131 175.220 176.300 0.084 0.000 1.010 1042 R CA -0.722 55.415 56.100 0.062 0.000 0.930 1042 R CB 2.474 32.803 30.300 0.049 0.000 1.218 1042 R HN -0.225 nan 8.270 nan 0.000 0.473 1043 V N 1.249 121.233 119.914 0.116 0.000 2.462 1043 V HA 0.325 4.445 4.120 -0.000 0.000 0.288 1043 V C 0.487 176.642 176.094 0.101 0.000 1.020 1043 V CA -0.916 61.466 62.300 0.137 0.000 0.857 1043 V CB 1.541 33.524 31.823 0.266 0.000 1.013 1043 V HN 0.987 nan 8.190 nan 0.000 0.431 1044 G N 2.998 111.815 108.800 0.027 0.000 2.760 1044 G HA2 0.286 4.246 3.960 -0.000 0.000 0.236 1044 G HA3 0.286 4.246 3.960 -0.000 0.000 0.236 1044 G C 1.129 175.982 174.900 -0.078 0.000 1.243 1044 G CA 0.328 45.423 45.100 -0.008 0.000 0.850 1044 G HN 1.101 nan 8.290 nan 0.000 0.595 1045 A N 0.632 123.413 122.820 -0.064 0.000 2.014 1045 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 1045 A C 2.451 179.952 177.584 -0.138 0.000 1.163 1045 A CA 1.929 53.898 52.037 -0.114 0.000 0.652 1045 A CB -0.325 18.656 19.000 -0.032 0.000 0.808 1045 A HN 1.084 nan 8.150 nan 0.000 0.449 1046 G N -1.234 107.524 108.800 -0.070 0.000 2.777 1046 G HA2 0.266 4.226 3.960 -0.000 0.000 0.211 1046 G HA3 0.266 4.226 3.960 -0.000 0.000 0.211 1046 G C 1.467 176.372 174.900 0.008 0.000 1.149 1046 G CA 0.972 46.059 45.100 -0.022 0.000 0.785 1046 G HN 0.629 nan 8.290 nan 0.000 0.536 1047 A N 1.921 124.712 122.820 -0.048 0.000 1.855 1047 A HA 0.119 4.439 4.320 -0.000 0.000 0.215 1047 A C 0.651 178.227 177.584 -0.013 0.000 1.191 1047 A CA 1.570 53.586 52.037 -0.035 0.000 0.613 1047 A CB -1.051 17.908 19.000 -0.069 0.000 0.829 1047 A HN 0.301 nan 8.150 nan 0.000 0.442 1048 P HA -0.149 nan 4.420 nan 0.000 0.216 1048 P C 1.685 178.993 177.300 0.014 0.000 1.154 1048 P CA 1.558 64.619 63.100 -0.064 0.000 0.865 1048 P CB -0.149 31.406 31.700 -0.241 0.000 0.789 1049 V N -1.705 118.210 119.914 0.001 0.000 2.244 1049 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 1049 V C 2.330 178.462 176.094 0.063 0.000 1.042 1049 V CA 1.672 63.990 62.300 0.030 0.000 1.006 1049 V CB -1.306 30.522 31.823 0.009 0.000 0.641 1049 V HN 0.032 nan 8.190 nan 0.000 0.446 1050 Y N 0.231 120.507 120.300 -0.039 0.000 2.081 1050 Y HA -0.325 4.226 4.550 0.000 0.000 0.280 1050 Y C 2.384 178.264 175.900 -0.034 0.000 1.163 1050 Y CA 2.174 60.250 58.100 -0.039 0.000 1.135 1050 Y CB -0.143 38.290 38.460 -0.045 0.000 0.970 1050 Y HN 0.258 nan 8.280 nan 0.000 0.498 1051 L N 0.680 122.063 121.223 0.267 0.000 2.083 1051 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 1051 L C 2.274 179.206 176.870 0.103 0.000 1.083 1051 L CA 2.087 57.025 54.840 0.164 0.000 0.752 1051 L CB -1.319 40.782 42.059 0.070 0.000 0.899 1051 L HN 0.256 nan 8.230 nan 0.000 0.433 1052 A N -0.361 122.515 122.820 0.094 0.000 1.930 1052 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 1052 A C 2.475 180.051 177.584 -0.013 0.000 1.175 1052 A CA 1.615 53.711 52.037 0.098 0.000 0.627 1052 A CB -1.098 17.984 19.000 0.136 0.000 0.815 1052 A HN 0.589 nan 8.150 nan 0.000 0.443 1053 A N -0.569 122.233 122.820 -0.030 0.000 1.902 1053 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 1053 A C 2.234 179.760 177.584 -0.097 0.000 1.181 1053 A CA 1.791 53.770 52.037 -0.098 0.000 0.623 1053 A CB -0.897 18.001 19.000 -0.170 0.000 0.818 1053 A HN 0.361 nan 8.150 nan 0.000 0.443 1054 V N 0.096 119.988 119.914 -0.037 0.000 2.307 1054 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 1054 V C 2.579 178.660 176.094 -0.022 0.000 1.045 1054 V CA 1.881 64.199 62.300 0.031 0.000 1.024 1054 V CB -0.721 31.173 31.823 0.118 0.000 0.651 1054 V HN 0.572 nan 8.190 nan 0.000 0.449 1055 L N -0.260 120.898 121.223 -0.109 0.000 1.990 1055 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 1055 L C 2.620 179.134 176.870 -0.592 0.000 1.072 1055 L CA 2.267 56.969 54.840 -0.231 0.000 0.755 1055 L CB -0.620 41.368 42.059 -0.119 0.000 0.889 1055 L HN 0.423 nan 8.230 nan 0.000 0.432 1056 E N -0.529 119.101 120.200 -0.950 0.000 2.058 1056 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 1056 E C 2.213 178.553 176.600 -0.434 0.000 0.997 1056 E CA 1.681 57.398 56.400 -1.138 0.000 0.801 1056 E CB -0.249 29.026 29.700 -0.708 0.000 0.746 1056 E HN 0.434 nan 8.360 nan 0.000 0.450 1057 Y N 1.058 121.166 120.300 -0.321 0.000 2.193 1057 Y HA -0.208 4.342 4.550 -0.000 0.000 0.285 1057 Y C 1.857 177.677 175.900 -0.133 0.000 1.166 1057 Y CA 1.564 59.555 58.100 -0.182 0.000 1.181 1057 Y CB -0.248 38.127 38.460 -0.142 0.000 0.976 1057 Y HN 0.056 nan 8.280 nan 0.000 0.520 1058 L N -1.059 119.911 121.223 -0.420 0.000 2.217 1058 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 1058 L C 2.271 178.953 176.870 -0.313 0.000 1.107 1058 L CA 1.444 56.033 54.840 -0.418 0.000 0.783 1058 L CB -0.582 41.381 42.059 -0.160 0.000 0.919 1058 L HN 0.194 nan 8.230 nan 0.000 0.442 1059 T N -0.249 114.149 114.554 -0.258 0.000 2.777 1059 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 1059 T C 2.005 176.624 174.700 -0.136 0.000 1.040 1059 T CA 1.273 63.294 62.100 -0.133 0.000 1.141 1059 T CB -0.104 68.731 68.868 -0.055 0.000 0.868 1059 T HN 0.429 nan 8.240 nan 0.000 0.444 1060 A N 1.278 123.980 122.820 -0.198 0.000 1.933 1060 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 1060 A C 2.164 179.635 177.584 -0.189 0.000 1.175 1060 A CA 1.911 53.858 52.037 -0.150 0.000 0.628 1060 A CB -0.578 18.352 19.000 -0.117 0.000 0.814 1060 A HN 0.468 nan 8.150 nan 0.000 0.444 1061 E N 0.138 120.133 120.200 -0.343 0.000 2.085 1061 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 1061 E C 1.703 178.212 176.600 -0.151 0.000 0.994 1061 E CA 1.516 57.748 56.400 -0.280 0.000 0.801 1061 E CB -0.286 29.162 29.700 -0.419 0.000 0.743 1061 E HN 0.661 nan 8.360 nan 0.000 0.453 1062 I N -0.257 120.234 120.570 -0.131 0.000 2.333 1062 I HA -0.204 3.966 4.170 -0.000 0.000 0.246 1062 I C 2.091 178.185 176.117 -0.039 0.000 1.106 1062 I CA 0.564 61.824 61.300 -0.068 0.000 1.411 1062 I CB -0.131 37.840 38.000 -0.049 0.000 1.082 1062 I HN 0.136 nan 8.210 nan 0.000 0.420 1063 L N 0.512 121.713 121.223 -0.036 0.000 2.042 1063 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 1063 L C 2.567 179.427 176.870 -0.016 0.000 1.076 1063 L CA 1.410 56.241 54.840 -0.015 0.000 0.749 1063 L CB -0.608 41.448 42.059 -0.006 0.000 0.893 1063 L HN 0.248 nan 8.230 nan 0.000 0.432 1064 E N 0.957 121.140 120.200 -0.029 0.000 2.038 1064 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 1064 E C 2.160 178.753 176.600 -0.012 0.000 1.000 1064 E CA 1.659 58.047 56.400 -0.020 0.000 0.803 1064 E CB -0.401 29.283 29.700 -0.027 0.000 0.750 1064 E HN 0.368 nan 8.360 nan 0.000 0.448 1065 L N -0.101 121.112 121.223 -0.017 0.000 2.083 1065 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 1065 L C 2.521 179.400 176.870 0.014 0.000 1.083 1065 L CA 1.160 55.998 54.840 -0.004 0.000 0.752 1065 L CB -0.481 41.571 42.059 -0.011 0.000 0.899 1065 L HN 0.302 nan 8.230 nan 0.000 0.433 1066 A N -0.169 122.662 122.820 0.018 0.000 1.968 1066 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 1066 A C 2.355 179.968 177.584 0.048 0.000 1.169 1066 A CA 1.363 53.431 52.037 0.051 0.000 0.638 1066 A CB -0.973 18.055 19.000 0.047 0.000 0.812 1066 A HN 0.429 nan 8.150 nan 0.000 0.446 1067 G N 0.517 109.324 108.800 0.012 0.000 2.453 1067 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 1067 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 1067 G C 1.371 176.274 174.900 0.004 0.000 1.201 1067 G CA 1.007 46.102 45.100 -0.009 0.000 0.784 1067 G HN 0.518 nan 8.290 nan 0.000 0.545 1068 N N 1.715 120.422 118.700 0.013 0.000 2.021 1068 N HA -0.227 4.513 4.740 -0.000 0.000 0.198 1068 N C 2.522 178.057 175.510 0.042 0.000 1.041 1068 N CA 1.728 54.789 53.050 0.019 0.000 0.862 1068 N CB -1.030 37.467 38.487 0.016 0.000 1.048 1068 N HN 0.325 nan 8.380 nan 0.000 0.427 1069 A N 1.132 123.992 122.820 0.067 0.000 1.923 1069 A HA -0.255 4.065 4.320 -0.000 0.000 0.222 1069 A C 2.409 180.122 177.584 0.215 0.000 1.258 1069 A CA 3.128 55.243 52.037 0.130 0.000 0.670 1069 A CB -1.250 17.849 19.000 0.166 0.000 0.834 1069 A HN 0.444 nan 8.150 nan 0.000 0.470 1070 A N -1.211 121.696 122.820 0.145 0.000 1.969 1070 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 1070 A C 2.221 179.806 177.584 0.001 0.000 1.169 1070 A CA 1.684 53.702 52.037 -0.032 0.000 0.635 1070 A CB -0.475 18.341 19.000 -0.307 0.000 0.810 1070 A HN 0.618 nan 8.150 nan 0.000 0.445 1071 R N 0.103 120.607 120.500 0.007 0.000 2.075 1071 R HA -0.168 4.172 4.340 -0.000 0.000 0.230 1071 R C 1.189 177.504 176.300 0.025 0.000 1.140 1071 R CA 1.868 57.971 56.100 0.006 0.000 0.928 1071 R CB -0.519 29.785 30.300 0.005 0.000 0.834 1071 R HN 0.391 nan 8.270 nan 0.000 0.429 1072 D N 0.042 120.464 120.400 0.037 0.000 2.362 1072 D HA -0.179 4.461 4.640 -0.000 0.000 0.215 1072 D C 0.742 177.072 176.300 0.051 0.000 0.978 1072 D CA 1.112 55.136 54.000 0.039 0.000 0.921 1072 D CB -0.365 40.459 40.800 0.040 0.000 0.895 1072 D HN 0.455 nan 8.370 nan 0.000 0.494 1073 N N -0.029 118.716 118.700 0.075 0.000 2.205 1073 N HA -0.035 4.705 4.740 -0.000 0.000 0.201 1073 N C -0.394 175.149 175.510 0.055 0.000 1.128 1073 N CA -0.180 52.923 53.050 0.090 0.000 0.867 1073 N CB 0.416 39.026 38.487 0.206 0.000 0.996 1073 N HN -0.178 nan 8.380 nan 0.000 0.503 1074 K N 0.672 121.091 120.400 0.032 0.000 3.117 1074 K HA -0.157 4.163 4.320 -0.000 0.000 0.269 1074 K C -0.845 175.760 176.600 0.008 0.000 1.098 1074 K CA 1.007 57.303 56.287 0.016 0.000 0.785 1074 K CB -1.770 30.740 32.500 0.016 0.000 1.242 1074 K HN 0.397 nan 8.250 nan 0.000 0.491 1075 K N -0.707 119.690 120.400 -0.005 0.000 2.340 1075 K HA 0.441 4.761 4.320 -0.000 0.000 0.244 1075 K C 1.150 177.699 176.600 -0.085 0.000 0.973 1075 K CA -0.121 56.142 56.287 -0.041 0.000 0.828 1075 K CB 1.501 33.971 32.500 -0.050 0.000 1.226 1075 K HN 0.147 nan 8.250 nan 0.000 0.437 1076 T N -2.401 112.100 114.554 -0.088 0.000 3.004 1076 T HA 0.169 4.519 4.350 -0.000 0.000 0.266 1076 T C 0.467 175.103 174.700 -0.105 0.000 0.986 1076 T CA -0.231 61.818 62.100 -0.085 0.000 0.902 1076 T CB 0.284 69.122 68.868 -0.049 0.000 1.118 1076 T HN 0.361 nan 8.240 nan 0.000 0.522 1077 R N 1.164 121.585 120.500 -0.132 0.000 2.445 1077 R HA 0.621 4.961 4.340 -0.000 0.000 0.308 1077 R C -0.863 175.303 176.300 -0.223 0.000 0.961 1077 R CA -0.871 55.156 56.100 -0.121 0.000 0.862 1077 R CB 0.825 31.083 30.300 -0.069 0.000 1.144 1077 R HN 0.291 nan 8.270 nan 0.000 0.447 1078 I N 6.992 127.456 120.570 -0.177 0.000 2.471 1078 I HA 0.160 4.330 4.170 -0.000 0.000 0.286 1078 I C 0.697 176.809 176.117 -0.008 0.000 1.079 1078 I CA -0.115 61.075 61.300 -0.183 0.000 1.398 1078 I CB 0.655 38.620 38.000 -0.058 0.000 1.403 1078 I HN 0.570 nan 8.210 nan 0.000 0.530 1079 I N 4.088 124.790 120.570 0.221 0.000 3.436 1079 I HA 0.507 4.677 4.170 -0.000 0.000 0.296 1079 I C -2.265 173.971 176.117 0.198 0.000 1.143 1079 I CA -2.361 59.069 61.300 0.218 0.000 1.009 1079 I CB 0.823 38.956 38.000 0.222 0.000 1.301 1079 I HN 0.184 nan 8.210 nan 0.000 0.503 1080 P HA -0.132 nan 4.420 nan 0.000 0.215 1080 P C 1.449 178.751 177.300 0.002 0.000 1.153 1080 P CA 1.383 64.509 63.100 0.044 0.000 0.853 1080 P CB 0.003 31.716 31.700 0.023 0.000 0.788 1081 R N -0.528 119.937 120.500 -0.058 0.000 2.105 1081 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 1081 R C 1.994 178.151 176.300 -0.238 0.000 1.135 1081 R CA 1.891 57.889 56.100 -0.171 0.000 0.967 1081 R CB -1.497 28.646 30.300 -0.262 0.000 0.861 1081 R HN 0.301 nan 8.270 nan 0.000 0.442 1082 H N -0.493 118.576 119.070 -0.002 0.000 2.387 1082 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 1082 H C 1.809 177.135 175.328 -0.005 0.000 1.099 1082 H CA 1.937 57.983 56.048 -0.003 0.000 1.315 1082 H CB -0.123 29.638 29.762 -0.003 0.000 1.380 1082 H HN 0.147 nan 8.280 nan 0.000 0.513 1083 L N -0.189 121.079 121.223 0.075 0.000 2.072 1083 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 1083 L C 2.575 179.451 176.870 0.009 0.000 1.079 1083 L CA 1.175 56.039 54.840 0.039 0.000 0.752 1083 L CB -0.313 41.767 42.059 0.035 0.000 0.906 1083 L HN 0.223 nan 8.230 nan 0.000 0.436 1084 Q N 0.745 120.540 119.800 -0.009 0.000 2.084 1084 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 1084 Q C 2.075 178.061 176.000 -0.024 0.000 0.978 1084 Q CA 1.766 57.558 55.803 -0.019 0.000 0.844 1084 Q CB -0.267 28.453 28.738 -0.030 0.000 0.898 1084 Q HN 0.482 nan 8.270 nan 0.000 0.426 1085 L N -0.314 120.886 121.223 -0.038 0.000 2.156 1085 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 1085 L C 2.422 179.285 176.870 -0.012 0.000 1.095 1085 L CA 0.698 55.519 54.840 -0.032 0.000 0.770 1085 L CB -0.688 41.341 42.059 -0.051 0.000 0.914 1085 L HN 0.296 nan 8.230 nan 0.000 0.439 1086 A N -0.186 122.634 122.820 -0.001 0.000 1.933 1086 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 1086 A C 2.347 179.929 177.584 -0.003 0.000 1.175 1086 A CA 1.695 53.735 52.037 0.005 0.000 0.628 1086 A CB -0.632 18.376 19.000 0.014 0.000 0.814 1086 A HN 0.167 nan 8.150 nan 0.000 0.444 1087 V N 0.717 120.628 119.914 -0.005 0.000 2.256 1087 V HA -0.161 3.959 4.120 -0.000 0.000 0.240 1087 V C 2.446 178.536 176.094 -0.007 0.000 1.036 1087 V CA 1.793 64.089 62.300 -0.007 0.000 1.008 1087 V CB -0.699 31.120 31.823 -0.006 0.000 0.648 1087 V HN 0.552 nan 8.190 nan 0.000 0.453 1088 R N 0.922 121.417 120.500 -0.008 0.000 2.328 1088 R HA -0.014 4.326 4.340 -0.000 0.000 0.207 1088 R C 0.922 177.218 176.300 -0.006 0.000 1.056 1088 R CA 0.604 56.700 56.100 -0.007 0.000 1.016 1088 R CB -0.743 29.552 30.300 -0.009 0.000 0.872 1088 R HN 0.476 nan 8.270 nan 0.000 0.471 1089 N N 1.282 119.978 118.700 -0.006 0.000 2.268 1089 N HA -0.011 4.729 4.740 -0.000 0.000 0.204 1089 N C -0.856 174.652 175.510 -0.002 0.000 1.124 1089 N CA 0.201 53.248 53.050 -0.004 0.000 0.838 1089 N CB 0.441 38.926 38.487 -0.004 0.000 0.994 1089 N HN 0.229 nan 8.380 nan 0.000 0.489 1090 D N 0.016 120.415 120.400 -0.003 0.000 2.505 1090 D HA 0.106 4.746 4.640 -0.000 0.000 0.250 1090 D C 0.983 177.283 176.300 0.000 0.000 1.164 1090 D CA -0.452 53.547 54.000 -0.001 0.000 0.870 1090 D CB 1.544 42.341 40.800 -0.004 0.000 1.160 1090 D HN -0.081 nan 8.370 nan 0.000 0.549 1091 E N 2.548 122.750 120.200 0.002 0.000 2.086 1091 E HA -0.311 4.039 4.350 -0.000 0.000 0.205 1091 E C 0.992 177.594 176.600 0.005 0.000 1.027 1091 E CA 1.757 58.159 56.400 0.003 0.000 0.830 1091 E CB 0.291 29.994 29.700 0.005 0.000 0.751 1091 E HN 0.643 nan 8.360 nan 0.000 0.456 1092 E N 0.076 120.280 120.200 0.007 0.000 2.047 1092 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 1092 E C 2.435 179.039 176.600 0.006 0.000 0.987 1092 E CA 1.034 57.440 56.400 0.010 0.000 0.799 1092 E CB -0.176 29.534 29.700 0.017 0.000 0.752 1092 E HN 0.349 nan 8.360 nan 0.000 0.449 1093 L N 1.216 122.438 121.223 -0.001 0.000 2.046 1093 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 1093 L C 2.462 179.330 176.870 -0.003 0.000 1.077 1093 L CA 1.261 56.097 54.840 -0.007 0.000 0.747 1093 L CB -0.436 41.613 42.059 -0.016 0.000 0.896 1093 L HN 0.164 nan 8.230 nan 0.000 0.432 1094 N N 0.322 119.020 118.700 -0.002 0.000 2.166 1094 N HA -0.250 4.490 4.740 -0.000 0.000 0.186 1094 N C 1.825 177.336 175.510 0.001 0.000 1.019 1094 N CA 1.447 54.496 53.050 -0.001 0.000 0.856 1094 N CB -0.006 38.480 38.487 -0.001 0.000 0.993 1094 N HN 0.153 nan 8.380 nan 0.000 0.426 1095 K N -0.111 120.291 120.400 0.003 0.000 2.001 1095 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 1095 K C 1.953 178.556 176.600 0.005 0.000 1.048 1095 K CA 1.210 57.500 56.287 0.004 0.000 0.932 1095 K CB -0.426 32.078 32.500 0.006 0.000 0.715 1095 K HN 0.229 nan 8.250 nan 0.000 0.437 1096 L N 1.403 122.630 121.223 0.006 0.000 2.137 1096 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 1096 L C 1.402 178.275 176.870 0.005 0.000 1.085 1096 L CA 1.724 56.568 54.840 0.007 0.000 0.760 1096 L CB -0.110 41.953 42.059 0.007 0.000 0.893 1096 L HN 0.245 nan 8.230 nan 0.000 0.434 1097 L N -0.977 120.248 121.223 0.003 0.000 2.965 1097 L HA 0.267 4.607 4.340 -0.000 0.000 0.254 1097 L C 1.908 178.780 176.870 0.004 0.000 1.220 1097 L CA 0.291 55.134 54.840 0.004 0.000 1.023 1097 L CB -0.387 41.673 42.059 0.002 0.000 1.355 1097 L HN 0.280 nan 8.230 nan 0.000 0.545 1098 G N 0.225 109.027 108.800 0.004 0.000 2.535 1098 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 1098 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 1098 G C 1.338 176.241 174.900 0.004 0.000 1.122 1098 G CA 0.260 45.362 45.100 0.003 0.000 0.769 1098 G HN 0.351 nan 8.290 nan 0.000 0.549 1099 R N -0.665 119.838 120.500 0.005 0.000 2.662 1099 R HA 0.357 4.697 4.340 -0.000 0.000 0.396 1099 R C -0.918 175.386 176.300 0.007 0.000 1.096 1099 R CA -0.201 55.903 56.100 0.006 0.000 1.081 1099 R CB 1.367 31.672 30.300 0.007 0.000 1.382 1099 R HN 0.137 nan 8.270 nan 0.000 0.580 1100 V N 0.353 120.271 119.914 0.006 0.000 2.628 1100 V HA 0.428 4.548 4.120 -0.000 0.000 0.306 1100 V C -0.049 176.048 176.094 0.005 0.000 1.045 1100 V CA -0.530 61.775 62.300 0.007 0.000 0.905 1100 V CB 2.332 34.160 31.823 0.008 0.000 0.997 1100 V HN 0.079 nan 8.190 nan 0.000 0.436 1101 T N 5.194 119.752 114.554 0.006 0.000 2.809 1101 T HA 0.567 4.917 4.350 -0.000 0.000 0.284 1101 T C -0.338 174.365 174.700 0.005 0.000 0.992 1101 T CA -0.169 61.933 62.100 0.004 0.000 0.957 1101 T CB 0.961 69.831 68.868 0.004 0.000 0.942 1101 T HN 0.372 nan 8.240 nan 0.000 0.439 1102 I N 3.222 123.794 120.570 0.003 0.000 2.337 1102 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 1102 I C 1.061 177.180 176.117 0.003 0.000 1.046 1102 I CA -0.691 60.612 61.300 0.005 0.000 1.324 1102 I CB 0.820 38.821 38.000 0.002 0.000 1.409 1102 I HN 0.686 nan 8.210 nan 0.000 0.494 1103 A N 5.898 128.721 122.820 0.006 0.000 2.448 1103 A HA 0.105 4.425 4.320 -0.000 0.000 0.239 1103 A C 0.922 178.508 177.584 0.003 0.000 1.080 1103 A CA -0.074 51.965 52.037 0.004 0.000 0.779 1103 A CB 0.229 19.233 19.000 0.007 0.000 1.026 1103 A HN 0.823 nan 8.150 nan 0.000 0.499 1104 Q N -0.822 118.978 119.800 0.000 0.000 2.436 1104 Q HA -0.226 4.114 4.340 -0.000 0.000 0.264 1104 Q C 1.048 177.042 176.000 -0.010 0.000 1.093 1104 Q CA 1.279 57.081 55.803 -0.002 0.000 0.994 1104 Q CB -2.003 26.738 28.738 0.004 0.000 1.434 1104 Q HN 1.187 nan 8.270 nan 0.000 0.520 1105 G N -1.015 107.777 108.800 -0.013 0.000 2.744 1105 G HA2 0.348 4.308 3.960 -0.000 0.000 0.211 1105 G HA3 0.348 4.308 3.960 -0.000 0.000 0.211 1105 G C 0.921 175.801 174.900 -0.033 0.000 1.146 1105 G CA 0.954 46.039 45.100 -0.026 0.000 0.787 1105 G HN 0.838 nan 8.290 nan 0.000 0.534 1106 G N -0.785 108.001 108.800 -0.024 0.000 2.569 1106 G HA2 0.093 4.053 3.960 -0.000 0.000 0.259 1106 G HA3 0.093 4.053 3.960 -0.000 0.000 0.259 1106 G C 0.042 174.929 174.900 -0.022 0.000 1.263 1106 G CA 0.960 46.046 45.100 -0.024 0.000 0.928 1106 G HN 1.656 nan 8.290 nan 0.000 0.572 1107 V N -2.865 117.035 119.914 -0.023 0.000 3.114 1107 V HA 0.792 4.911 4.120 -0.000 0.000 0.308 1107 V C 0.544 176.625 176.094 -0.022 0.000 1.168 1107 V CA -1.152 61.136 62.300 -0.019 0.000 1.015 1107 V CB 1.645 33.459 31.823 -0.014 0.000 1.050 1107 V HN 1.193 nan 8.190 nan 0.000 0.433 1108 L N 1.620 122.832 121.223 -0.019 0.000 2.461 1108 L HA 0.353 4.693 4.340 -0.000 0.000 0.272 1108 L C -2.006 174.855 176.870 -0.015 0.000 1.197 1108 L CA -1.121 53.708 54.840 -0.019 0.000 0.836 1108 L CB 0.043 42.093 42.059 -0.014 0.000 1.105 1108 L HN 0.488 nan 8.230 nan 0.000 0.477 1109 P HA 0.076 nan 4.420 nan 0.000 0.261 1109 P C -0.974 176.320 177.300 -0.009 0.000 1.203 1109 P CA 0.576 63.669 63.100 -0.012 0.000 0.767 1109 P CB 0.292 31.985 31.700 -0.012 0.000 0.785 1110 N N 3.327 122.023 118.700 -0.008 0.000 2.554 1110 N HA 0.353 5.093 4.740 -0.000 0.000 0.271 1110 N C -1.841 173.666 175.510 -0.005 0.000 1.081 1110 N CA -0.353 52.693 53.050 -0.006 0.000 0.994 1110 N CB 0.991 39.474 38.487 -0.006 0.000 1.641 1110 N HN 0.070 nan 8.380 nan 0.000 0.511 1111 I N 2.396 122.963 120.570 -0.004 0.000 2.468 1111 I HA 0.263 4.433 4.170 -0.000 0.000 0.285 1111 I C -0.251 175.865 176.117 -0.003 0.000 1.039 1111 I CA -0.925 60.373 61.300 -0.003 0.000 1.074 1111 I CB 1.846 39.844 38.000 -0.003 0.000 1.228 1111 I HN 0.260 nan 8.210 nan 0.000 0.436 1112 Q N 3.899 123.698 119.800 -0.002 0.000 2.262 1112 Q HA -0.019 4.321 4.340 -0.000 0.000 0.298 1112 Q C 1.503 177.502 176.000 -0.002 0.000 1.083 1112 Q CA 0.297 56.099 55.803 -0.002 0.000 0.962 1112 Q CB 0.738 29.475 28.738 -0.002 0.000 1.104 1112 Q HN 0.933 nan 8.270 nan 0.000 0.376 1113 S N 2.081 117.781 115.700 -0.001 0.000 2.368 1113 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 1113 S C 1.751 176.350 174.600 -0.001 0.000 1.044 1113 S CA 1.611 59.810 58.200 -0.001 0.000 1.062 1113 S CB -0.645 62.554 63.200 -0.001 0.000 0.931 1113 S HN 0.490 nan 8.310 nan 0.000 0.440 1114 V N 1.625 121.538 119.914 -0.001 0.000 2.636 1114 V HA -0.123 3.997 4.120 -0.000 0.000 0.258 1114 V C 2.067 178.161 176.094 -0.001 0.000 1.092 1114 V CA 1.988 64.288 62.300 -0.001 0.000 1.110 1114 V CB -0.694 31.128 31.823 -0.001 0.000 0.685 1114 V HN 0.635 nan 8.190 nan 0.000 0.481 1115 L N -0.762 120.460 121.223 -0.001 0.000 2.599 1115 L HA 0.170 4.510 4.340 -0.000 0.000 0.230 1115 L C 0.810 177.679 176.870 -0.001 0.000 1.141 1115 L CA 0.040 54.880 54.840 -0.001 0.000 0.877 1115 L CB -0.244 41.814 42.059 -0.001 0.000 1.009 1115 L HN 0.217 nan 8.230 nan 0.000 0.447 1116 L N 0.253 121.475 121.223 -0.001 0.000 2.436 1116 L HA 0.245 4.585 4.340 -0.000 0.000 0.265 1116 L C -1.739 175.130 176.870 -0.001 0.000 1.168 1116 L CA -1.906 52.933 54.840 -0.001 0.000 0.815 1116 L CB -0.020 42.038 42.059 -0.001 0.000 1.109 1116 L HN -0.174 nan 8.230 nan 0.000 0.462 1117 P HA 0.024 nan 4.420 nan 0.000 0.265 1117 P C -1.139 176.160 177.300 -0.001 0.000 1.193 1117 P CA -0.014 63.086 63.100 -0.001 0.000 0.765 1117 P CB 0.327 32.027 31.700 -0.001 0.000 0.823 1118 K N 3.652 124.051 120.400 -0.000 0.000 2.338 1118 K HA 0.125 4.445 4.320 -0.000 0.000 0.290 1118 K C 0.489 177.089 176.600 -0.000 0.000 1.069 1118 K CA -0.278 56.009 56.287 -0.000 0.000 0.941 1118 K CB 0.371 32.870 32.500 -0.000 0.000 1.023 1118 K HN 0.334 nan 8.250 nan 0.000 0.477 1119 K N 0.000 120.400 120.400 -0.000 0.000 2.780 1119 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1119 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1119 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 1119 K HN 0.000 nan 8.250 nan 0.000 0.543