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 1p3p_1_G DATA FIRST_RESID 1012 DATA SEQUENCE AKAKTRSSRA GLQFPVGRVH RLLRKGNYAE RVGAGAPVYL AAVLEYLTAE DATA SEQUENCE ILELAGNAAR DNKKTRIIPR HLQLAVRNDE ELNKLLGRVT IAQGGVLPNI DATA SEQUENCE QSVLLPKK 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 1012 A HA 0.000 nan 4.320 nan 0.000 0.244 1012 A C 0.000 177.586 177.584 0.004 0.000 1.274 1012 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1012 A CB 0.000 19.002 19.000 0.003 0.000 0.831 1013 K N 1.128 121.530 120.400 0.004 0.000 2.222 1013 K HA 0.641 4.961 4.320 0.000 0.000 0.243 1013 K C -0.195 176.408 176.600 0.005 0.000 1.160 1013 K CA 0.914 57.204 56.287 0.004 0.000 1.090 1013 K CB 0.692 33.194 32.500 0.004 0.000 1.694 1013 K HN 1.316 nan 8.250 nan 0.000 0.361 1014 A N 2.135 124.958 122.820 0.005 0.000 2.872 1014 A HA 0.353 4.673 4.320 0.000 0.000 0.305 1014 A C -1.050 176.539 177.584 0.008 0.000 1.171 1014 A CA -0.762 51.279 52.037 0.006 0.000 0.782 1014 A CB 0.323 19.326 19.000 0.004 0.000 1.329 1014 A HN 0.181 nan 8.150 nan 0.000 0.432 1015 K N 1.797 122.203 120.400 0.010 0.000 2.211 1015 K HA 0.567 4.887 4.320 0.000 0.000 0.275 1015 K C 0.713 177.322 176.600 0.015 0.000 1.024 1015 K CA 0.060 56.354 56.287 0.012 0.000 0.887 1015 K CB 0.825 33.333 32.500 0.012 0.000 1.084 1015 K HN 0.725 nan 8.250 nan 0.000 0.463 1016 T N 1.048 115.612 114.554 0.017 0.000 2.937 1016 T HA 0.072 4.422 4.350 0.000 0.000 0.316 1016 T C 1.128 175.845 174.700 0.029 0.000 1.079 1016 T CA -0.082 62.031 62.100 0.022 0.000 1.131 1016 T CB 0.652 69.533 68.868 0.022 0.000 1.000 1016 T HN 0.638 nan 8.240 nan 0.000 0.549 1017 R N 1.350 121.872 120.500 0.037 0.000 2.152 1017 R HA -0.077 4.263 4.340 0.000 0.000 0.232 1017 R C 2.795 179.123 176.300 0.046 0.000 1.117 1017 R CA 1.383 57.510 56.100 0.045 0.000 0.981 1017 R CB -0.416 29.922 30.300 0.063 0.000 0.870 1017 R HN 0.709 nan 8.270 nan 0.000 0.451 1018 S N 0.402 116.131 115.700 0.048 0.000 2.355 1018 S HA -0.138 4.332 4.470 0.000 0.000 0.222 1018 S C 2.080 176.705 174.600 0.042 0.000 1.031 1018 S CA 1.653 59.885 58.200 0.054 0.000 0.993 1018 S CB -0.122 63.113 63.200 0.058 0.000 0.859 1018 S HN 0.486 nan 8.310 nan 0.000 0.453 1019 S N 2.312 118.032 115.700 0.033 0.000 2.382 1019 S HA -0.086 4.384 4.470 0.000 0.000 0.228 1019 S C 1.794 176.407 174.600 0.022 0.000 1.027 1019 S CA 0.720 58.936 58.200 0.026 0.000 0.991 1019 S CB -0.402 62.811 63.200 0.021 0.000 0.823 1019 S HN 0.409 nan 8.310 nan 0.000 0.469 1020 R N 1.730 122.244 120.500 0.023 0.000 2.073 1020 R HA 0.071 4.411 4.340 0.000 0.000 0.234 1020 R C 2.597 178.907 176.300 0.017 0.000 1.134 1020 R CA 1.421 57.532 56.100 0.020 0.000 0.952 1020 R CB -0.705 29.608 30.300 0.023 0.000 0.850 1020 R HN 0.566 nan 8.270 nan 0.000 0.433 1021 A N 0.219 123.051 122.820 0.021 0.000 2.167 1021 A HA 0.170 4.490 4.320 0.000 0.000 0.214 1021 A C 1.221 178.809 177.584 0.008 0.000 1.151 1021 A CA 0.711 52.755 52.037 0.012 0.000 0.735 1021 A CB -0.172 18.839 19.000 0.018 0.000 0.802 1021 A HN 0.475 nan 8.150 nan 0.000 0.467 1022 G N -0.721 108.089 108.800 0.017 0.000 2.324 1022 G HA2 -0.182 3.778 3.960 0.000 0.000 0.292 1022 G HA3 -0.182 3.778 3.960 0.000 0.000 0.292 1022 G C -0.265 174.650 174.900 0.025 0.000 1.079 1022 G CA 0.549 45.660 45.100 0.017 0.000 1.026 1022 G HN 0.518 nan 8.290 nan 0.000 0.506 1023 L N -1.100 120.149 121.223 0.044 0.000 2.354 1023 L HA 0.511 4.851 4.340 0.000 0.000 0.264 1023 L C 1.196 178.130 176.870 0.106 0.000 1.008 1023 L CA -1.321 53.562 54.840 0.071 0.000 0.819 1023 L CB 1.622 43.728 42.059 0.080 0.000 1.339 1023 L HN 0.009 nan 8.230 nan 0.000 0.420 1024 Q N 0.613 120.509 119.800 0.161 0.000 2.163 1024 Q HA 0.155 4.496 4.340 0.000 0.000 0.198 1024 Q C 0.030 176.154 176.000 0.208 0.000 0.954 1024 Q CA 0.844 56.750 55.803 0.172 0.000 0.851 1024 Q CB 0.118 28.979 28.738 0.205 0.000 0.928 1024 Q HN 0.341 nan 8.270 nan 0.000 0.459 1025 F N 3.213 123.172 119.950 0.015 0.000 2.518 1025 F HA 0.085 4.612 4.527 0.000 0.000 0.359 1025 F C -1.573 174.240 175.800 0.022 0.000 1.118 1025 F CA -2.329 55.682 58.000 0.018 0.000 1.287 1025 F CB 0.090 39.102 39.000 0.020 0.000 1.132 1025 F HN -0.051 nan 8.300 nan 0.000 0.587 1026 P HA 0.042 nan 4.420 nan 0.000 0.271 1026 P C 0.629 177.984 177.300 0.092 0.000 1.380 1026 P CA 0.220 63.349 63.100 0.049 0.000 0.992 1026 P CB 0.709 32.401 31.700 -0.013 0.000 1.230 1027 V N 4.468 124.442 119.914 0.098 0.000 2.295 1027 V HA -0.188 3.932 4.120 0.000 0.000 0.246 1027 V C 2.821 178.989 176.094 0.124 0.000 1.049 1027 V CA 2.688 65.053 62.300 0.109 0.000 1.024 1027 V CB -1.599 30.282 31.823 0.097 0.000 0.648 1027 V HN 0.562 nan 8.190 nan 0.000 0.447 1028 G N -0.330 108.529 108.800 0.097 0.000 2.469 1028 G HA2 -0.345 3.615 3.960 0.000 0.000 0.220 1028 G HA3 -0.345 3.615 3.960 0.000 0.000 0.220 1028 G C 1.735 176.695 174.900 0.100 0.000 1.136 1028 G CA 1.203 46.357 45.100 0.090 0.000 0.759 1028 G HN 0.470 nan 8.290 nan 0.000 0.562 1029 R N -0.275 120.273 120.500 0.080 0.000 2.073 1029 R HA 0.039 4.379 4.340 0.000 0.000 0.229 1029 R C 2.611 178.972 176.300 0.103 0.000 1.120 1029 R CA 1.176 57.320 56.100 0.073 0.000 0.967 1029 R CB -0.360 29.965 30.300 0.041 0.000 0.862 1029 R HN 0.223 nan 8.270 nan 0.000 0.436 1030 V N 0.904 120.885 119.914 0.112 0.000 2.407 1030 V HA -0.251 3.869 4.120 0.000 0.000 0.248 1030 V C 2.394 178.564 176.094 0.127 0.000 1.055 1030 V CA 1.994 64.359 62.300 0.108 0.000 1.049 1030 V CB -0.787 31.096 31.823 0.102 0.000 0.662 1030 V HN 0.483 nan 8.190 nan 0.000 0.455 1031 H N 0.544 119.647 119.070 0.054 0.000 2.326 1031 H HA -0.105 4.451 4.556 -0.000 0.000 0.301 1031 H C 2.498 177.859 175.328 0.055 0.000 1.081 1031 H CA 2.131 58.209 56.048 0.051 0.000 1.334 1031 H CB -0.074 29.714 29.762 0.043 0.000 1.385 1031 H HN 0.274 nan 8.280 nan 0.000 0.504 1032 R N 0.183 120.818 120.500 0.225 0.000 2.073 1032 R HA -0.091 4.249 4.340 0.000 0.000 0.234 1032 R C 2.615 178.998 176.300 0.140 0.000 1.134 1032 R CA 1.348 57.527 56.100 0.131 0.000 0.952 1032 R CB -0.234 30.109 30.300 0.071 0.000 0.850 1032 R HN 0.301 nan 8.270 nan 0.000 0.433 1033 L N 0.662 121.967 121.223 0.137 0.000 2.141 1033 L HA -0.175 4.165 4.340 0.000 0.000 0.209 1033 L C 2.387 179.383 176.870 0.212 0.000 1.094 1033 L CA 0.863 55.789 54.840 0.144 0.000 0.763 1033 L CB -0.277 41.855 42.059 0.121 0.000 0.908 1033 L HN 0.252 nan 8.230 nan 0.000 0.437 1034 L N -0.769 120.573 121.223 0.198 0.000 2.005 1034 L HA -0.174 4.166 4.340 0.000 0.000 0.207 1034 L C 2.849 179.902 176.870 0.306 0.000 1.072 1034 L CA 1.232 56.221 54.840 0.248 0.000 0.744 1034 L CB -0.497 41.609 42.059 0.078 0.000 0.895 1034 L HN 0.155 nan 8.230 nan 0.000 0.433 1035 R N 0.563 121.200 120.500 0.228 0.000 2.112 1035 R HA -0.214 4.126 4.340 0.000 0.000 0.242 1035 R C 1.971 178.336 176.300 0.109 0.000 1.137 1035 R CA 1.660 57.862 56.100 0.171 0.000 0.944 1035 R CB -0.370 30.020 30.300 0.150 0.000 0.857 1035 R HN 0.340 nan 8.270 nan 0.000 0.435 1036 K N -0.222 120.237 120.400 0.098 0.000 2.487 1036 K HA 0.036 4.356 4.320 0.000 0.000 0.192 1036 K C 1.472 178.065 176.600 -0.012 0.000 1.027 1036 K CA 0.521 56.832 56.287 0.040 0.000 1.054 1036 K CB 0.522 33.047 32.500 0.042 0.000 0.824 1036 K HN 0.276 nan 8.250 nan 0.000 0.510 1037 G N 0.763 109.549 108.800 -0.024 0.000 3.088 1037 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 1037 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 1037 G C -0.322 174.149 174.900 -0.716 0.000 1.159 1037 G CA -0.450 44.446 45.100 -0.340 0.000 0.760 1037 G HN 0.361 nan 8.290 nan 0.000 0.550 1038 N N -1.052 117.442 118.700 -0.344 0.000 2.671 1038 N HA -0.212 4.528 4.740 0.000 0.000 0.261 1038 N C 0.033 175.325 175.510 -0.365 0.000 1.053 1038 N CA 0.291 53.183 53.050 -0.263 0.000 0.732 1038 N CB -0.940 37.421 38.487 -0.211 0.000 0.887 1038 N HN 0.546 nan 8.380 nan 0.000 0.546 1039 Y N -0.854 119.452 120.300 0.011 0.000 2.498 1039 Y HA 0.552 5.102 4.550 -0.000 0.000 0.259 1039 Y C 1.167 177.069 175.900 0.002 0.000 1.086 1039 Y CA 0.433 58.536 58.100 0.005 0.000 1.287 1039 Y CB 0.841 39.303 38.460 0.003 0.000 1.146 1039 Y HN 0.430 nan 8.280 nan 0.000 0.523 1040 A N -0.720 122.177 122.820 0.129 0.000 2.567 1040 A HA 0.346 4.666 4.320 0.000 0.000 0.291 1040 A C 0.127 177.745 177.584 0.056 0.000 1.048 1040 A CA -0.625 51.458 52.037 0.077 0.000 0.661 1040 A CB 0.592 19.637 19.000 0.076 0.000 1.288 1040 A HN -0.075 nan 8.150 nan 0.000 0.424 1041 E N 0.289 120.512 120.200 0.039 0.000 2.051 1041 E HA -0.090 4.260 4.350 0.000 0.000 0.192 1041 E C 0.464 177.090 176.600 0.044 0.000 0.991 1041 E CA 1.260 57.679 56.400 0.033 0.000 0.799 1041 E CB 0.036 29.750 29.700 0.023 0.000 0.748 1041 E HN 0.531 nan 8.360 nan 0.000 0.449 1042 R N -0.701 119.827 120.500 0.047 0.000 2.892 1042 R HA 0.591 4.931 4.340 0.000 0.000 0.265 1042 R C -0.919 175.418 176.300 0.062 0.000 1.025 1042 R CA -0.719 55.414 56.100 0.056 0.000 0.982 1042 R CB 2.384 32.710 30.300 0.043 0.000 1.185 1042 R HN -0.207 nan 8.270 nan 0.000 0.484 1043 V N 1.063 121.026 119.914 0.081 0.000 2.488 1043 V HA 0.328 4.448 4.120 0.000 0.000 0.293 1043 V C 0.421 176.535 176.094 0.034 0.000 1.027 1043 V CA -0.995 61.334 62.300 0.047 0.000 0.862 1043 V CB 1.625 33.482 31.823 0.057 0.000 1.008 1043 V HN 0.989 nan 8.190 nan 0.000 0.428 1044 G N 2.838 111.633 108.800 -0.009 0.000 2.720 1044 G HA2 0.337 4.297 3.960 0.000 0.000 0.237 1044 G HA3 0.337 4.297 3.960 0.000 0.000 0.237 1044 G C 1.101 175.992 174.900 -0.015 0.000 1.239 1044 G CA 0.301 45.401 45.100 0.000 0.000 0.847 1044 G HN 1.126 nan 8.290 nan 0.000 0.593 1045 A N 0.564 123.409 122.820 0.043 0.000 2.014 1045 A HA 0.179 4.499 4.320 0.000 0.000 0.218 1045 A C 2.439 180.036 177.584 0.022 0.000 1.163 1045 A CA 1.909 53.992 52.037 0.077 0.000 0.652 1045 A CB -0.321 18.736 19.000 0.096 0.000 0.808 1045 A HN 1.017 nan 8.150 nan 0.000 0.449 1046 G N -1.045 107.761 108.800 0.011 0.000 2.603 1046 G HA2 0.233 4.193 3.960 0.000 0.000 0.214 1046 G HA3 0.233 4.193 3.960 0.000 0.000 0.214 1046 G C 1.569 176.486 174.900 0.028 0.000 1.140 1046 G CA 0.976 46.096 45.100 0.032 0.000 0.800 1046 G HN 0.635 nan 8.290 nan 0.000 0.533 1047 A N 2.211 125.003 122.820 -0.046 0.000 1.873 1047 A HA -0.035 4.285 4.320 0.000 0.000 0.218 1047 A C 0.966 178.520 177.584 -0.051 0.000 1.193 1047 A CA 2.037 54.031 52.037 -0.072 0.000 0.629 1047 A CB -1.160 17.760 19.000 -0.135 0.000 0.826 1047 A HN 0.396 nan 8.150 nan 0.000 0.447 1048 P HA -0.043 nan 4.420 nan 0.000 0.221 1048 P C 1.558 178.874 177.300 0.027 0.000 1.150 1048 P CA 1.152 64.208 63.100 -0.072 0.000 0.800 1048 P CB -0.100 31.506 31.700 -0.155 0.000 0.787 1049 V N -0.608 119.331 119.914 0.042 0.000 2.283 1049 V HA -0.234 3.886 4.120 0.000 0.000 0.243 1049 V C 2.611 178.746 176.094 0.068 0.000 1.039 1049 V CA 1.627 63.962 62.300 0.058 0.000 1.016 1049 V CB -1.445 30.409 31.823 0.051 0.000 0.650 1049 V HN -0.027 nan 8.190 nan 0.000 0.449 1050 Y N 0.094 120.376 120.300 -0.030 0.000 2.128 1050 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 1050 Y C 2.342 178.219 175.900 -0.038 0.000 1.154 1050 Y CA 2.095 60.172 58.100 -0.037 0.000 1.149 1050 Y CB -0.060 38.373 38.460 -0.045 0.000 0.976 1050 Y HN 0.246 nan 8.280 nan 0.000 0.505 1051 L N 0.372 121.730 121.223 0.225 0.000 2.093 1051 L HA -0.070 4.270 4.340 0.000 0.000 0.208 1051 L C 2.314 179.229 176.870 0.074 0.000 1.085 1051 L CA 2.081 57.001 54.840 0.133 0.000 0.755 1051 L CB -1.202 40.884 42.059 0.045 0.000 0.904 1051 L HN 0.226 nan 8.230 nan 0.000 0.435 1052 A N -0.510 122.353 122.820 0.072 0.000 1.930 1052 A HA 0.021 4.341 4.320 0.000 0.000 0.217 1052 A C 2.449 180.025 177.584 -0.013 0.000 1.175 1052 A CA 1.434 53.523 52.037 0.087 0.000 0.627 1052 A CB -1.033 18.052 19.000 0.143 0.000 0.815 1052 A HN 0.559 nan 8.150 nan 0.000 0.443 1053 A N -0.439 122.360 122.820 -0.034 0.000 1.902 1053 A HA -0.025 4.295 4.320 0.000 0.000 0.217 1053 A C 2.191 179.708 177.584 -0.112 0.000 1.181 1053 A CA 1.843 53.819 52.037 -0.101 0.000 0.623 1053 A CB -0.864 18.035 19.000 -0.168 0.000 0.818 1053 A HN 0.386 nan 8.150 nan 0.000 0.443 1054 V N 0.044 119.916 119.914 -0.069 0.000 2.427 1054 V HA -0.208 3.912 4.120 0.000 0.000 0.248 1054 V C 2.506 178.574 176.094 -0.043 0.000 1.051 1054 V CA 1.710 64.009 62.300 -0.003 0.000 1.048 1054 V CB -0.676 31.191 31.823 0.073 0.000 0.666 1054 V HN 0.554 nan 8.190 nan 0.000 0.456 1055 L N -0.270 120.874 121.223 -0.132 0.000 2.093 1055 L HA -0.167 4.173 4.340 0.000 0.000 0.208 1055 L C 2.567 179.039 176.870 -0.663 0.000 1.085 1055 L CA 1.763 56.456 54.840 -0.246 0.000 0.755 1055 L CB -0.487 41.513 42.059 -0.099 0.000 0.904 1055 L HN 0.414 nan 8.230 nan 0.000 0.435 1056 E N -0.202 119.450 120.200 -0.913 0.000 2.047 1056 E HA -0.283 4.067 4.350 0.000 0.000 0.191 1056 E C 2.217 178.559 176.600 -0.431 0.000 0.987 1056 E CA 1.326 57.059 56.400 -1.111 0.000 0.799 1056 E CB -0.183 29.137 29.700 -0.633 0.000 0.752 1056 E HN 0.408 nan 8.360 nan 0.000 0.449 1057 Y N 1.317 121.427 120.300 -0.317 0.000 2.128 1057 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 1057 Y C 1.872 177.685 175.900 -0.145 0.000 1.154 1057 Y CA 1.702 59.691 58.100 -0.184 0.000 1.149 1057 Y CB -0.362 38.012 38.460 -0.145 0.000 0.976 1057 Y HN 0.041 nan 8.280 nan 0.000 0.505 1058 L N -0.887 120.086 121.223 -0.417 0.000 2.093 1058 L HA -0.201 4.139 4.340 0.000 0.000 0.208 1058 L C 2.333 179.007 176.870 -0.326 0.000 1.085 1058 L CA 1.704 56.278 54.840 -0.445 0.000 0.755 1058 L CB -0.824 41.126 42.059 -0.181 0.000 0.904 1058 L HN 0.202 nan 8.230 nan 0.000 0.435 1059 T N -0.157 114.241 114.554 -0.261 0.000 2.788 1059 T HA -0.141 4.209 4.350 0.000 0.000 0.268 1059 T C 1.992 176.615 174.700 -0.128 0.000 1.044 1059 T CA 1.280 63.300 62.100 -0.133 0.000 1.139 1059 T CB -0.143 68.695 68.868 -0.050 0.000 0.867 1059 T HN 0.443 nan 8.240 nan 0.000 0.454 1060 A N 1.237 123.944 122.820 -0.188 0.000 1.930 1060 A HA -0.060 4.260 4.320 0.000 0.000 0.217 1060 A C 2.193 179.669 177.584 -0.180 0.000 1.175 1060 A CA 1.752 53.708 52.037 -0.136 0.000 0.627 1060 A CB -0.498 18.443 19.000 -0.098 0.000 0.815 1060 A HN 0.432 nan 8.150 nan 0.000 0.443 1061 E N 0.374 120.371 120.200 -0.337 0.000 2.051 1061 E HA -0.131 4.219 4.350 0.000 0.000 0.192 1061 E C 1.730 178.232 176.600 -0.164 0.000 0.991 1061 E CA 1.484 57.705 56.400 -0.300 0.000 0.799 1061 E CB -0.332 29.073 29.700 -0.492 0.000 0.748 1061 E HN 0.628 nan 8.360 nan 0.000 0.449 1062 I N 0.006 120.488 120.570 -0.147 0.000 2.202 1062 I HA -0.242 3.928 4.170 0.000 0.000 0.242 1062 I C 2.244 178.334 176.117 -0.046 0.000 1.091 1062 I CA 0.809 62.062 61.300 -0.078 0.000 1.368 1062 I CB -0.214 37.751 38.000 -0.057 0.000 1.058 1062 I HN 0.156 nan 8.210 nan 0.000 0.410 1063 L N 0.434 121.633 121.223 -0.040 0.000 2.131 1063 L HA -0.224 4.116 4.340 0.000 0.000 0.210 1063 L C 2.561 179.418 176.870 -0.021 0.000 1.092 1063 L CA 1.189 56.020 54.840 -0.014 0.000 0.759 1063 L CB -0.541 41.518 42.059 -0.000 0.000 0.903 1063 L HN 0.267 nan 8.230 nan 0.000 0.435 1064 E N 0.892 121.069 120.200 -0.038 0.000 2.077 1064 E HA -0.204 4.146 4.350 0.000 0.000 0.193 1064 E C 2.087 178.669 176.600 -0.030 0.000 0.989 1064 E CA 1.517 57.897 56.400 -0.033 0.000 0.800 1064 E CB -0.205 29.471 29.700 -0.040 0.000 0.746 1064 E HN 0.426 nan 8.360 nan 0.000 0.452 1065 L N -0.367 120.836 121.223 -0.033 0.000 2.162 1065 L HA 0.114 4.454 4.340 0.000 0.000 0.205 1065 L C 2.506 179.363 176.870 -0.021 0.000 1.086 1065 L CA 0.777 55.601 54.840 -0.027 0.000 0.778 1065 L CB -0.477 41.566 42.059 -0.026 0.000 0.928 1065 L HN 0.209 nan 8.230 nan 0.000 0.446 1066 A N 0.477 123.291 122.820 -0.010 0.000 1.930 1066 A HA -0.089 4.231 4.320 0.000 0.000 0.217 1066 A C 2.379 179.948 177.584 -0.025 0.000 1.175 1066 A CA 1.605 53.650 52.037 0.013 0.000 0.627 1066 A CB -1.138 17.887 19.000 0.042 0.000 0.815 1066 A HN 0.420 nan 8.150 nan 0.000 0.443 1067 G N 0.331 109.113 108.800 -0.030 0.000 2.433 1067 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 1067 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 1067 G C 1.395 176.246 174.900 -0.082 0.000 1.186 1067 G CA 1.080 46.150 45.100 -0.050 0.000 0.779 1067 G HN 0.537 nan 8.290 nan 0.000 0.543 1068 N N 1.499 120.161 118.700 -0.062 0.000 2.104 1068 N HA -0.115 4.625 4.740 0.000 0.000 0.190 1068 N C 2.461 177.913 175.510 -0.097 0.000 1.024 1068 N CA 1.424 54.435 53.050 -0.064 0.000 0.853 1068 N CB -0.722 37.740 38.487 -0.042 0.000 1.008 1068 N HN 0.314 nan 8.380 nan 0.000 0.424 1069 A N 0.782 123.540 122.820 -0.103 0.000 1.978 1069 A HA -0.016 4.304 4.320 0.000 0.000 0.220 1069 A C 2.332 179.725 177.584 -0.318 0.000 1.170 1069 A CA 1.962 53.920 52.037 -0.132 0.000 0.636 1069 A CB -0.659 18.308 19.000 -0.055 0.000 0.810 1069 A HN 0.357 nan 8.150 nan 0.000 0.448 1070 A N -0.432 122.115 122.820 -0.455 0.000 1.898 1070 A HA -0.072 4.248 4.320 0.000 0.000 0.214 1070 A C 2.238 179.651 177.584 -0.285 0.000 1.183 1070 A CA 1.401 53.039 52.037 -0.664 0.000 0.622 1070 A CB -0.483 18.237 19.000 -0.466 0.000 0.824 1070 A HN 0.534 nan 8.150 nan 0.000 0.444 1071 R N -0.044 120.355 120.500 -0.169 0.000 2.091 1071 R HA -0.179 4.161 4.340 0.000 0.000 0.238 1071 R C 1.064 177.316 176.300 -0.080 0.000 1.136 1071 R CA 1.896 57.939 56.100 -0.095 0.000 0.959 1071 R CB -0.443 29.817 30.300 -0.066 0.000 0.856 1071 R HN 0.429 nan 8.270 nan 0.000 0.437 1072 D N 0.310 120.657 120.400 -0.089 0.000 2.263 1072 D HA -0.117 4.523 4.640 0.000 0.000 0.208 1072 D C 0.672 176.944 176.300 -0.045 0.000 0.971 1072 D CA 0.888 54.854 54.000 -0.058 0.000 0.867 1072 D CB -0.166 40.604 40.800 -0.050 0.000 0.929 1072 D HN 0.312 nan 8.370 nan 0.000 0.492 1073 N N 0.841 119.502 118.700 -0.066 0.000 2.251 1073 N HA -0.022 4.718 4.740 0.000 0.000 0.217 1073 N C -0.302 175.203 175.510 -0.007 0.000 1.124 1073 N CA 0.020 53.061 53.050 -0.016 0.000 0.843 1073 N CB 0.640 39.148 38.487 0.035 0.000 1.024 1073 N HN -0.050 nan 8.380 nan 0.000 0.501 1074 K N 0.501 120.885 120.400 -0.026 0.000 3.150 1074 K HA -0.176 4.144 4.320 0.000 0.000 0.267 1074 K C -0.567 176.030 176.600 -0.005 0.000 1.028 1074 K CA 0.861 57.139 56.287 -0.015 0.000 0.753 1074 K CB -1.847 30.651 32.500 -0.002 0.000 1.288 1074 K HN 0.422 nan 8.250 nan 0.000 0.473 1075 K N -0.690 119.696 120.400 -0.022 0.000 2.426 1075 K HA 0.348 4.668 4.320 0.000 0.000 0.251 1075 K C 1.149 177.740 176.600 -0.015 0.000 0.941 1075 K CA -0.181 56.111 56.287 0.008 0.000 0.808 1075 K CB 1.567 34.114 32.500 0.079 0.000 1.265 1075 K HN 0.167 nan 8.250 nan 0.000 0.432 1076 T N -1.896 112.665 114.554 0.012 0.000 3.014 1076 T HA 0.093 4.443 4.350 0.000 0.000 0.250 1076 T C 0.666 175.381 174.700 0.024 0.000 1.060 1076 T CA 0.001 62.104 62.100 0.005 0.000 1.040 1076 T CB 0.236 69.108 68.868 0.006 0.000 0.971 1076 T HN 0.384 nan 8.240 nan 0.000 0.497 1077 R N 1.244 121.778 120.500 0.057 0.000 2.295 1077 R HA 0.546 4.886 4.340 0.000 0.000 0.324 1077 R C -0.784 175.609 176.300 0.156 0.000 0.968 1077 R CA -0.816 55.329 56.100 0.075 0.000 0.837 1077 R CB 0.552 30.886 30.300 0.057 0.000 1.133 1077 R HN 0.302 nan 8.270 nan 0.000 0.450 1078 I N 7.069 127.729 120.570 0.150 0.000 2.598 1078 I HA 0.063 4.233 4.170 0.000 0.000 0.284 1078 I C 0.730 176.940 176.117 0.154 0.000 1.140 1078 I CA 0.197 61.656 61.300 0.265 0.000 1.420 1078 I CB 0.439 38.523 38.000 0.139 0.000 1.387 1078 I HN 0.564 nan 8.210 nan 0.000 0.553 1079 I N 4.203 124.802 120.570 0.049 0.000 3.133 1079 I HA 0.504 4.674 4.170 0.000 0.000 0.311 1079 I C -2.260 173.767 176.117 -0.150 0.000 1.072 1079 I CA -2.365 58.848 61.300 -0.146 0.000 1.015 1079 I CB 1.051 38.886 38.000 -0.275 0.000 1.233 1079 I HN 0.200 nan 8.210 nan 0.000 0.473 1080 P HA -0.191 nan 4.420 nan 0.000 0.215 1080 P C 1.450 178.700 177.300 -0.084 0.000 1.157 1080 P CA 1.486 64.544 63.100 -0.070 0.000 0.874 1080 P CB -0.041 31.625 31.700 -0.057 0.000 0.790 1081 R N -0.274 120.128 120.500 -0.162 0.000 2.119 1081 R HA -0.208 4.132 4.340 0.000 0.000 0.246 1081 R C 2.079 178.362 176.300 -0.028 0.000 1.146 1081 R CA 1.982 58.008 56.100 -0.124 0.000 0.962 1081 R CB -1.718 28.472 30.300 -0.183 0.000 0.863 1081 R HN 0.392 nan 8.270 nan 0.000 0.442 1082 H N -0.756 118.313 119.070 -0.002 0.000 2.421 1082 H HA -0.034 4.522 4.556 0.000 0.000 0.298 1082 H C 1.939 177.264 175.328 -0.005 0.000 1.087 1082 H CA 1.267 57.313 56.048 -0.004 0.000 1.330 1082 H CB 0.011 29.771 29.762 -0.003 0.000 1.388 1082 H HN 0.140 nan 8.280 nan 0.000 0.526 1083 L N 0.279 121.561 121.223 0.098 0.000 2.109 1083 L HA -0.177 4.163 4.340 0.000 0.000 0.207 1083 L C 2.693 179.582 176.870 0.033 0.000 1.086 1083 L CA 1.015 55.885 54.840 0.051 0.000 0.760 1083 L CB -0.222 41.854 42.059 0.029 0.000 0.910 1083 L HN 0.247 nan 8.230 nan 0.000 0.437 1084 Q N 0.767 120.582 119.800 0.026 0.000 2.020 1084 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 1084 Q C 2.183 178.197 176.000 0.024 0.000 0.982 1084 Q CA 1.782 57.595 55.803 0.017 0.000 0.838 1084 Q CB -0.386 28.357 28.738 0.008 0.000 0.899 1084 Q HN 0.415 nan 8.270 nan 0.000 0.423 1085 L N 0.113 121.361 121.223 0.041 0.000 2.081 1085 L HA -0.218 4.122 4.340 0.000 0.000 0.212 1085 L C 2.489 179.375 176.870 0.027 0.000 1.080 1085 L CA 1.169 56.033 54.840 0.039 0.000 0.754 1085 L CB -0.830 41.266 42.059 0.062 0.000 0.893 1085 L HN 0.386 nan 8.230 nan 0.000 0.433 1086 A N -0.394 122.444 122.820 0.029 0.000 1.877 1086 A HA -0.139 4.181 4.320 0.000 0.000 0.216 1086 A C 2.338 179.924 177.584 0.003 0.000 1.186 1086 A CA 1.832 53.877 52.037 0.012 0.000 0.620 1086 A CB -0.822 18.185 19.000 0.012 0.000 0.822 1086 A HN 0.170 nan 8.150 nan 0.000 0.443 1087 V N 0.854 120.770 119.914 0.005 0.000 2.307 1087 V HA -0.218 3.902 4.120 0.000 0.000 0.245 1087 V C 2.553 178.648 176.094 0.001 0.000 1.045 1087 V CA 2.045 64.344 62.300 -0.001 0.000 1.024 1087 V CB -0.813 31.010 31.823 0.000 0.000 0.651 1087 V HN 0.543 nan 8.190 nan 0.000 0.449 1088 R N 0.515 121.018 120.500 0.005 0.000 2.280 1088 R HA 0.019 4.359 4.340 0.000 0.000 0.207 1088 R C 1.304 177.607 176.300 0.005 0.000 1.043 1088 R CA 0.605 56.708 56.100 0.005 0.000 1.006 1088 R CB -0.589 29.714 30.300 0.006 0.000 0.885 1088 R HN 0.500 nan 8.270 nan 0.000 0.467 1089 N N 1.252 119.955 118.700 0.005 0.000 2.336 1089 N HA -0.040 4.700 4.740 0.000 0.000 0.189 1089 N C -0.643 174.868 175.510 0.001 0.000 1.113 1089 N CA 0.400 53.452 53.050 0.004 0.000 0.858 1089 N CB 0.301 38.790 38.487 0.004 0.000 0.970 1089 N HN 0.218 nan 8.380 nan 0.000 0.471 1090 D N 0.315 120.715 120.400 0.000 0.000 2.440 1090 D HA 0.080 4.720 4.640 0.000 0.000 0.239 1090 D C 1.037 177.337 176.300 0.001 0.000 1.084 1090 D CA -0.396 53.603 54.000 -0.001 0.000 0.843 1090 D CB 1.431 42.227 40.800 -0.006 0.000 1.097 1090 D HN -0.037 nan 8.370 nan 0.000 0.531 1091 E N 2.744 122.946 120.200 0.003 0.000 2.086 1091 E HA -0.317 4.033 4.350 0.000 0.000 0.205 1091 E C 0.881 177.485 176.600 0.005 0.000 1.027 1091 E CA 1.672 58.075 56.400 0.004 0.000 0.830 1091 E CB 0.301 30.004 29.700 0.005 0.000 0.751 1091 E HN 0.657 nan 8.360 nan 0.000 0.456 1092 E N 0.143 120.347 120.200 0.007 0.000 2.046 1092 E HA -0.146 4.204 4.350 0.000 0.000 0.190 1092 E C 2.430 179.033 176.600 0.005 0.000 0.982 1092 E CA 0.869 57.274 56.400 0.009 0.000 0.800 1092 E CB -0.120 29.590 29.700 0.017 0.000 0.756 1092 E HN 0.346 nan 8.360 nan 0.000 0.449 1093 L N 1.360 122.582 121.223 -0.002 0.000 2.083 1093 L HA -0.200 4.140 4.340 0.000 0.000 0.209 1093 L C 2.418 179.285 176.870 -0.004 0.000 1.083 1093 L CA 1.022 55.857 54.840 -0.009 0.000 0.752 1093 L CB -0.442 41.605 42.059 -0.019 0.000 0.899 1093 L HN 0.174 nan 8.230 nan 0.000 0.433 1094 N N 0.548 119.247 118.700 -0.001 0.000 2.120 1094 N HA -0.249 4.491 4.740 0.000 0.000 0.188 1094 N C 1.824 177.336 175.510 0.003 0.000 1.024 1094 N CA 1.520 54.571 53.050 0.001 0.000 0.852 1094 N CB -0.003 38.485 38.487 0.002 0.000 1.003 1094 N HN 0.163 nan 8.380 nan 0.000 0.424 1095 K N -0.182 120.221 120.400 0.004 0.000 2.001 1095 K HA -0.109 4.211 4.320 0.000 0.000 0.208 1095 K C 1.987 178.591 176.600 0.006 0.000 1.048 1095 K CA 1.094 57.385 56.287 0.006 0.000 0.932 1095 K CB -0.376 32.128 32.500 0.007 0.000 0.715 1095 K HN 0.226 nan 8.250 nan 0.000 0.437 1096 L N 1.303 122.530 121.223 0.006 0.000 2.129 1096 L HA -0.113 4.227 4.340 0.000 0.000 0.212 1096 L C 1.217 178.090 176.870 0.005 0.000 1.087 1096 L CA 1.665 56.509 54.840 0.006 0.000 0.757 1096 L CB -0.039 42.024 42.059 0.005 0.000 0.896 1096 L HN 0.209 nan 8.230 nan 0.000 0.434 1097 L N -0.768 120.457 121.223 0.003 0.000 3.062 1097 L HA 0.289 4.629 4.340 0.000 0.000 0.255 1097 L C 1.885 178.758 176.870 0.005 0.000 1.274 1097 L CA 0.225 55.068 54.840 0.004 0.000 1.047 1097 L CB -0.373 41.687 42.059 0.002 0.000 1.402 1097 L HN 0.240 nan 8.230 nan 0.000 0.550 1098 G N 0.314 109.117 108.800 0.005 0.000 2.470 1098 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 1098 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 1098 G C 1.388 176.291 174.900 0.005 0.000 1.121 1098 G CA 0.330 45.433 45.100 0.005 0.000 0.766 1098 G HN 0.369 nan 8.290 nan 0.000 0.553 1099 R N -0.612 119.892 120.500 0.006 0.000 2.700 1099 R HA 0.365 4.705 4.340 0.000 0.000 0.399 1099 R C -1.020 175.285 176.300 0.007 0.000 1.115 1099 R CA -0.206 55.898 56.100 0.007 0.000 1.058 1099 R CB 1.367 31.672 30.300 0.007 0.000 1.389 1099 R HN 0.128 nan 8.270 nan 0.000 0.582 1100 V N 0.637 120.555 119.914 0.006 0.000 2.555 1100 V HA 0.338 4.458 4.120 0.000 0.000 0.302 1100 V C 0.050 176.147 176.094 0.005 0.000 1.038 1100 V CA -0.558 61.746 62.300 0.007 0.000 0.887 1100 V CB 2.246 34.073 31.823 0.007 0.000 0.991 1100 V HN 0.104 nan 8.190 nan 0.000 0.434 1101 T N 5.925 120.482 114.554 0.005 0.000 2.758 1101 T HA 0.559 4.909 4.350 0.000 0.000 0.285 1101 T C -0.131 174.570 174.700 0.003 0.000 0.981 1101 T CA -0.109 61.992 62.100 0.003 0.000 0.965 1101 T CB 0.701 69.570 68.868 0.003 0.000 0.927 1101 T HN 0.373 nan 8.240 nan 0.000 0.448 1102 I N 3.388 123.958 120.570 0.001 0.000 2.301 1102 I HA 0.359 4.529 4.170 0.000 0.000 0.292 1102 I C 1.074 177.188 176.117 -0.004 0.000 1.046 1102 I CA -0.741 60.559 61.300 -0.001 0.000 1.282 1102 I CB 0.715 38.715 38.000 -0.001 0.000 1.409 1102 I HN 0.683 nan 8.210 nan 0.000 0.484 1103 A N 6.216 129.033 122.820 -0.005 0.000 2.507 1103 A HA 0.031 4.351 4.320 0.000 0.000 0.235 1103 A C 0.883 178.458 177.584 -0.014 0.000 1.070 1103 A CA -0.029 52.003 52.037 -0.008 0.000 0.768 1103 A CB 0.118 19.114 19.000 -0.007 0.000 1.011 1103 A HN 0.805 nan 8.150 nan 0.000 0.502 1104 Q N -0.575 119.215 119.800 -0.016 0.000 2.416 1104 Q HA -0.218 4.122 4.340 0.000 0.000 0.319 1104 Q C 0.961 176.942 176.000 -0.031 0.000 1.318 1104 Q CA 1.201 56.989 55.803 -0.024 0.000 0.915 1104 Q CB -1.887 26.833 28.738 -0.030 0.000 1.184 1104 Q HN 1.176 nan 8.270 nan 0.000 0.444 1105 G N -1.344 107.443 108.800 -0.022 0.000 2.784 1105 G HA2 0.397 4.357 3.960 0.000 0.000 0.208 1105 G HA3 0.397 4.357 3.960 0.000 0.000 0.208 1105 G C 0.800 175.691 174.900 -0.015 0.000 1.120 1105 G CA 0.961 46.048 45.100 -0.021 0.000 0.774 1105 G HN 0.907 nan 8.290 nan 0.000 0.528 1106 G N -0.757 108.036 108.800 -0.011 0.000 2.645 1106 G HA2 0.128 4.088 3.960 0.000 0.000 0.239 1106 G HA3 0.128 4.088 3.960 0.000 0.000 0.239 1106 G C 0.099 174.998 174.900 -0.002 0.000 1.331 1106 G CA 0.544 45.639 45.100 -0.007 0.000 0.890 1106 G HN 1.531 nan 8.290 nan 0.000 0.572 1107 V N -2.460 117.455 119.914 0.001 0.000 3.158 1107 V HA 0.868 4.988 4.120 0.000 0.000 0.315 1107 V C 0.754 176.851 176.094 0.006 0.000 1.148 1107 V CA -1.288 61.013 62.300 0.003 0.000 1.042 1107 V CB 1.660 33.485 31.823 0.002 0.000 1.101 1107 V HN 1.065 nan 8.190 nan 0.000 0.448 1108 L N 1.243 122.470 121.223 0.007 0.000 2.371 1108 L HA 0.463 4.803 4.340 0.000 0.000 0.272 1108 L C -2.178 174.697 176.870 0.007 0.000 1.124 1108 L CA -1.458 53.388 54.840 0.009 0.000 0.816 1108 L CB 0.786 42.850 42.059 0.008 0.000 1.129 1108 L HN 0.501 nan 8.230 nan 0.000 0.448 1109 P HA 0.095 nan 4.420 nan 0.000 0.266 1109 P C -1.031 176.272 177.300 0.005 0.000 1.215 1109 P CA 0.295 63.399 63.100 0.007 0.000 0.763 1109 P CB 0.326 32.031 31.700 0.008 0.000 0.806 1110 N N 3.369 122.072 118.700 0.004 0.000 2.648 1110 N HA 0.324 5.064 4.740 0.000 0.000 0.272 1110 N C -1.845 173.667 175.510 0.003 0.000 1.118 1110 N CA -0.348 52.704 53.050 0.004 0.000 0.973 1110 N CB 0.876 39.365 38.487 0.004 0.000 1.565 1110 N HN 0.105 nan 8.380 nan 0.000 0.542 1111 I N 2.558 123.130 120.570 0.003 0.000 2.410 1111 I HA 0.266 4.436 4.170 0.000 0.000 0.286 1111 I C -0.106 176.013 176.117 0.002 0.000 1.009 1111 I CA -0.941 60.361 61.300 0.002 0.000 1.111 1111 I CB 1.727 39.728 38.000 0.002 0.000 1.262 1111 I HN 0.283 nan 8.210 nan 0.000 0.443 1112 Q N 4.042 123.843 119.800 0.002 0.000 2.339 1112 Q HA -0.047 4.293 4.340 0.000 0.000 0.308 1112 Q C 1.518 177.519 176.000 0.002 0.000 1.097 1112 Q CA 0.315 56.120 55.803 0.002 0.000 1.007 1112 Q CB 0.531 29.270 28.738 0.002 0.000 1.051 1112 Q HN 0.929 nan 8.270 nan 0.000 0.381 1113 S N 1.927 117.628 115.700 0.002 0.000 2.372 1113 S HA -0.226 4.244 4.470 0.000 0.000 0.227 1113 S C 1.721 176.322 174.600 0.001 0.000 1.044 1113 S CA 1.515 59.716 58.200 0.002 0.000 1.050 1113 S CB -0.605 62.596 63.200 0.001 0.000 0.901 1113 S HN 0.500 nan 8.310 nan 0.000 0.447 1114 V N 1.625 121.540 119.914 0.001 0.000 2.660 1114 V HA -0.067 4.053 4.120 0.000 0.000 0.257 1114 V C 2.000 178.095 176.094 0.001 0.000 1.088 1114 V CA 1.793 64.093 62.300 0.001 0.000 1.106 1114 V CB -0.660 31.163 31.823 0.001 0.000 0.686 1114 V HN 0.634 nan 8.190 nan 0.000 0.481 1115 L N -0.781 120.442 121.223 0.001 0.000 2.509 1115 L HA 0.189 4.529 4.340 0.000 0.000 0.222 1115 L C 0.924 177.794 176.870 0.001 0.000 1.123 1115 L CA -0.011 54.830 54.840 0.001 0.000 0.856 1115 L CB -0.176 41.884 42.059 0.001 0.000 0.985 1115 L HN 0.208 nan 8.230 nan 0.000 0.456 1116 L N 1.801 123.025 121.223 0.001 0.000 2.439 1116 L HA 0.192 4.532 4.340 0.000 0.000 0.269 1116 L C -1.536 175.335 176.870 0.001 0.000 1.179 1116 L CA -1.720 53.121 54.840 0.001 0.000 0.828 1116 L CB 0.240 42.300 42.059 0.001 0.000 1.106 1116 L HN -0.065 nan 8.230 nan 0.000 0.467 1117 P HA -0.004 nan 4.420 nan 0.000 0.266 1117 P C -1.104 176.197 177.300 0.001 0.000 1.195 1117 P CA -0.141 62.960 63.100 0.001 0.000 0.768 1117 P CB 0.387 32.088 31.700 0.001 0.000 0.838 1118 K N 3.497 123.897 120.400 0.001 0.000 2.237 1118 K HA 0.080 4.400 4.320 0.000 0.000 0.283 1118 K C 0.748 177.348 176.600 0.001 0.000 1.080 1118 K CA 0.034 56.322 56.287 0.001 0.000 0.965 1118 K CB 0.128 32.628 32.500 0.001 0.000 1.098 1118 K HN 0.361 nan 8.250 nan 0.000 0.434 1119 K N 0.000 120.400 120.400 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