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 2b7b_1_B DATA FIRST_RESID 1117 DATA SEQUENCE PAAKSIVTLD VKPWDDETNL EEMVANVKAI EMEGLTWGAH QFIPIGFGIK DATA SEQUENCE KLQINCVVED DKVSLDDLQQ SIEEDEDHVQ STDIAAMQAL 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 1117 P HA 0.000 nan 4.420 nan 0.000 0.216 1117 P C 0.000 177.291 177.300 -0.015 0.000 1.155 1117 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 1117 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 1118 A N 1.195 124.005 122.820 -0.018 0.000 2.302 1118 A HA 0.733 5.054 4.320 0.003 0.000 0.285 1118 A C 0.509 178.080 177.584 -0.021 0.000 1.105 1118 A CA -0.014 52.011 52.037 -0.020 0.000 0.816 1118 A CB 0.470 19.457 19.000 -0.022 0.000 1.067 1118 A HN 0.834 nan 8.150 nan 0.000 0.489 1119 A N 1.746 124.553 122.820 -0.021 0.000 2.454 1119 A HA 0.505 4.827 4.320 0.003 0.000 0.260 1119 A C 0.376 177.943 177.584 -0.027 0.000 1.106 1119 A CA 0.094 52.118 52.037 -0.022 0.000 0.780 1119 A CB -0.090 18.898 19.000 -0.019 0.000 1.044 1119 A HN 0.771 nan 8.150 nan 0.000 0.498 1120 K N 1.012 121.395 120.400 -0.029 0.000 2.346 1120 K HA 0.774 5.096 4.320 0.003 0.000 0.238 1120 K C -0.989 175.591 176.600 -0.034 0.000 1.039 1120 K CA -0.755 55.511 56.287 -0.036 0.000 0.861 1120 K CB 2.237 34.713 32.500 -0.040 0.000 1.278 1120 K HN 0.543 nan 8.250 nan 0.000 0.460 1121 S N 0.810 116.486 115.700 -0.041 0.000 2.572 1121 S HA 0.363 4.834 4.470 0.003 0.000 0.274 1121 S C -1.223 173.351 174.600 -0.043 0.000 1.150 1121 S CA -0.740 57.438 58.200 -0.036 0.000 0.944 1121 S CB 1.204 64.384 63.200 -0.034 0.000 1.071 1121 S HN 0.580 nan 8.310 nan 0.000 0.479 1122 I N 3.736 124.286 120.570 -0.033 0.000 2.365 1122 I HA 0.665 4.837 4.170 0.003 0.000 0.291 1122 I C -1.228 174.874 176.117 -0.024 0.000 1.004 1122 I CA -0.359 60.922 61.300 -0.033 0.000 1.311 1122 I CB 0.552 38.539 38.000 -0.022 0.000 1.401 1122 I HN 0.357 nan 8.210 nan 0.000 0.491 1123 V N 5.441 125.339 119.914 -0.026 0.000 2.735 1123 V HA 0.495 4.617 4.120 0.003 0.000 0.310 1123 V C -0.294 175.809 176.094 0.014 0.000 1.061 1123 V CA -0.522 61.772 62.300 -0.010 0.000 0.913 1123 V CB 2.217 34.028 31.823 -0.020 0.000 1.005 1123 V HN 0.758 nan 8.190 nan 0.000 0.428 1124 T N 5.485 120.052 114.554 0.022 0.000 2.809 1124 T HA 0.662 5.013 4.350 0.003 0.000 0.284 1124 T C -0.529 174.195 174.700 0.039 0.000 0.992 1124 T CA -0.299 61.823 62.100 0.038 0.000 0.957 1124 T CB 0.813 69.695 68.868 0.024 0.000 0.942 1124 T HN 0.359 nan 8.240 nan 0.000 0.439 1125 L N 2.561 123.820 121.223 0.061 0.000 2.331 1125 L HA 0.594 4.936 4.340 0.003 0.000 0.275 1125 L C -0.282 176.604 176.870 0.027 0.000 1.022 1125 L CA -1.094 53.776 54.840 0.050 0.000 0.812 1125 L CB 1.280 43.390 42.059 0.085 0.000 1.257 1125 L HN 0.459 nan 8.230 nan 0.000 0.435 1126 D N 1.872 122.279 120.400 0.013 0.000 2.349 1126 D HA 0.354 4.996 4.640 0.003 0.000 0.232 1126 D C -0.766 175.526 176.300 -0.013 0.000 1.071 1126 D CA -0.094 53.906 54.000 0.000 0.000 0.832 1126 D CB 2.307 43.107 40.800 0.001 0.000 1.086 1126 D HN 0.023 nan 8.370 nan 0.000 0.504 1127 V N 3.577 123.477 119.914 -0.022 0.000 2.328 1127 V HA 0.282 4.404 4.120 0.003 0.000 0.278 1127 V C 0.203 176.270 176.094 -0.046 0.000 1.021 1127 V CA -0.782 61.492 62.300 -0.042 0.000 0.838 1127 V CB 1.281 33.073 31.823 -0.051 0.000 0.999 1127 V HN 0.207 nan 8.190 nan 0.000 0.447 1128 K N 7.435 127.781 120.400 -0.089 0.000 2.130 1128 K HA 0.577 4.898 4.320 0.003 0.000 0.268 1128 K C -2.334 174.153 176.600 -0.188 0.000 0.983 1128 K CA -1.964 54.259 56.287 -0.107 0.000 0.893 1128 K CB 1.504 33.933 32.500 -0.119 0.000 1.066 1128 K HN 0.360 nan 8.250 nan 0.000 0.450 1129 P HA 0.182 nan 4.420 nan 0.000 0.306 1129 P C 0.014 177.183 177.300 -0.218 0.000 1.309 1129 P CA -0.345 62.671 63.100 -0.139 0.000 0.759 1129 P CB 0.659 32.365 31.700 0.010 0.000 1.314 1130 W N -0.278 121.033 121.300 0.018 0.000 2.704 1130 W HA 0.037 4.698 4.660 0.002 0.000 0.266 1130 W C 0.458 176.974 176.519 -0.005 0.000 1.266 1130 W CA 0.482 57.827 57.345 0.000 0.000 1.377 1130 W CB 0.277 29.726 29.460 -0.017 0.000 1.082 1130 W HN 0.476 nan 8.180 nan 0.000 0.608 1131 D N -3.115 117.411 120.400 0.210 0.000 2.879 1131 D HA -0.061 4.581 4.640 0.003 0.000 0.346 1131 D C 0.018 176.368 176.300 0.084 0.000 1.390 1131 D CA -0.293 53.782 54.000 0.125 0.000 0.838 1131 D CB -0.021 40.843 40.800 0.107 0.000 1.416 1131 D HN -0.150 nan 8.370 nan 0.000 0.493 1132 D N -0.683 119.756 120.400 0.064 0.000 2.338 1132 D HA -0.044 4.598 4.640 0.003 0.000 0.239 1132 D C 0.240 176.558 176.300 0.030 0.000 1.095 1132 D CA 0.372 54.401 54.000 0.048 0.000 0.888 1132 D CB 0.078 40.911 40.800 0.054 0.000 0.899 1132 D HN 0.424 nan 8.370 nan 0.000 0.525 1133 E N 0.092 120.312 120.200 0.033 0.000 2.485 1133 E HA 0.032 4.384 4.350 0.003 0.000 0.213 1133 E C 0.248 176.859 176.600 0.017 0.000 0.923 1133 E CA 0.115 56.525 56.400 0.017 0.000 1.054 1133 E CB 0.173 29.881 29.700 0.012 0.000 1.077 1133 E HN 0.113 nan 8.360 nan 0.000 0.509 1134 T N 3.489 118.068 114.554 0.042 0.000 2.822 1134 T HA -0.048 4.304 4.350 0.003 0.000 0.288 1134 T C 0.490 175.221 174.700 0.051 0.000 0.991 1134 T CA 0.040 62.174 62.100 0.056 0.000 1.176 1134 T CB 0.020 68.952 68.868 0.106 0.000 0.951 1134 T HN -0.013 nan 8.240 nan 0.000 0.526 1135 N N 3.805 122.550 118.700 0.075 0.000 2.411 1135 N HA -0.012 4.729 4.740 0.003 0.000 0.282 1135 N C 1.120 176.675 175.510 0.074 0.000 1.322 1135 N CA 0.054 53.145 53.050 0.068 0.000 0.943 1135 N CB 0.057 38.613 38.487 0.116 0.000 1.266 1135 N HN 0.582 nan 8.380 nan 0.000 0.486 1136 L N 2.117 123.303 121.223 -0.060 0.000 2.141 1136 L HA -0.085 4.257 4.340 0.003 0.000 0.209 1136 L C 1.977 178.855 176.870 0.014 0.000 1.094 1136 L CA 0.804 55.584 54.840 -0.100 0.000 0.763 1136 L CB -0.158 41.555 42.059 -0.576 0.000 0.908 1136 L HN 0.458 nan 8.230 nan 0.000 0.437 1137 E N 0.297 120.469 120.200 -0.047 0.000 2.150 1137 E HA -0.209 4.142 4.350 0.003 0.000 0.193 1137 E C 1.998 178.615 176.600 0.029 0.000 0.985 1137 E CA 0.940 57.381 56.400 0.068 0.000 0.814 1137 E CB 0.097 29.810 29.700 0.022 0.000 0.752 1137 E HN 0.512 nan 8.360 nan 0.000 0.466 1138 E N 0.234 120.436 120.200 0.003 0.000 2.072 1138 E HA -0.123 4.229 4.350 0.003 0.000 0.191 1138 E C 2.080 178.550 176.600 -0.216 0.000 0.985 1138 E CA 0.760 57.111 56.400 -0.081 0.000 0.801 1138 E CB -0.024 29.675 29.700 -0.000 0.000 0.750 1138 E HN 0.130 nan 8.360 nan 0.000 0.452 1139 M N 0.173 119.691 119.600 -0.136 0.000 2.065 1139 M HA -0.178 4.304 4.480 0.003 0.000 0.259 1139 M C 2.326 178.519 176.300 -0.178 0.000 1.069 1139 M CA 1.425 56.632 55.300 -0.156 0.000 1.110 1139 M CB -0.139 32.470 32.600 0.014 0.000 1.328 1139 M HN 0.114 nan 8.290 nan 0.000 0.405 1140 V N 0.585 120.422 119.914 -0.129 0.000 2.407 1140 V HA -0.220 3.902 4.120 0.003 0.000 0.248 1140 V C 2.386 178.268 176.094 -0.353 0.000 1.055 1140 V CA 2.094 64.206 62.300 -0.313 0.000 1.049 1140 V CB -0.814 30.744 31.823 -0.441 0.000 0.662 1140 V HN 0.642 nan 8.190 nan 0.000 0.455 1141 A N -0.159 122.522 122.820 -0.231 0.000 1.902 1141 A HA -0.290 4.031 4.320 0.003 0.000 0.217 1141 A C 1.970 179.418 177.584 -0.227 0.000 1.181 1141 A CA 2.400 54.315 52.037 -0.203 0.000 0.623 1141 A CB -0.965 17.961 19.000 -0.124 0.000 0.818 1141 A HN 0.732 nan 8.150 nan 0.000 0.443 1142 N N -0.564 117.996 118.700 -0.234 0.000 2.244 1142 N HA -0.081 4.661 4.740 0.003 0.000 0.183 1142 N C 1.524 176.893 175.510 -0.235 0.000 1.016 1142 N CA 1.100 54.025 53.050 -0.209 0.000 0.866 1142 N CB -0.116 38.235 38.487 -0.226 0.000 0.980 1142 N HN 0.267 nan 8.380 nan 0.000 0.430 1143 V N 1.525 121.236 119.914 -0.340 0.000 2.307 1143 V HA -0.195 3.926 4.120 0.003 0.000 0.245 1143 V C 1.892 177.526 176.094 -0.767 0.000 1.045 1143 V CA 1.577 63.586 62.300 -0.485 0.000 1.024 1143 V CB -0.290 31.176 31.823 -0.595 0.000 0.651 1143 V HN 0.272 nan 8.190 nan 0.000 0.449 1144 K N 0.390 120.294 120.400 -0.827 0.000 2.283 1144 K HA -0.023 4.299 4.320 0.003 0.000 0.202 1144 K C 2.063 178.482 176.600 -0.302 0.000 1.048 1144 K CA 1.168 56.913 56.287 -0.904 0.000 0.948 1144 K CB -0.295 31.859 32.500 -0.577 0.000 0.742 1144 K HN 0.469 nan 8.250 nan 0.000 0.458 1145 A N 1.393 124.097 122.820 -0.193 0.000 2.168 1145 A HA -0.009 4.313 4.320 0.003 0.000 0.215 1145 A C 1.020 178.631 177.584 0.044 0.000 1.152 1145 A CA 0.349 52.357 52.037 -0.049 0.000 0.716 1145 A CB -0.368 18.594 19.000 -0.063 0.000 0.794 1145 A HN 0.149 nan 8.150 nan 0.000 0.465 1146 I N 1.708 122.336 120.570 0.096 0.000 2.494 1146 I HA 0.033 4.205 4.170 0.003 0.000 0.289 1146 I C -0.365 175.930 176.117 0.297 0.000 1.106 1146 I CA 0.228 61.651 61.300 0.205 0.000 1.369 1146 I CB 0.382 38.542 38.000 0.267 0.000 1.410 1146 I HN 0.322 nan 8.210 nan 0.000 0.523 1147 E N 8.097 128.393 120.200 0.160 0.000 2.133 1147 E HA 0.578 4.929 4.350 0.003 0.000 0.274 1147 E C -0.794 175.839 176.600 0.055 0.000 0.930 1147 E CA -0.505 55.963 56.400 0.114 0.000 0.770 1147 E CB 1.981 31.728 29.700 0.078 0.000 1.104 1147 E HN 0.506 nan 8.360 nan 0.000 0.403 1148 M N 2.179 121.784 119.600 0.009 0.000 2.326 1148 M HA 0.166 4.647 4.480 0.003 0.000 0.292 1148 M C -0.637 175.633 176.300 -0.051 0.000 1.081 1148 M CA -0.696 54.590 55.300 -0.024 0.000 0.919 1148 M CB 2.667 35.240 32.600 -0.045 0.000 1.634 1148 M HN 0.454 nan 8.290 nan 0.000 0.451 1149 E N 1.598 121.777 120.200 -0.036 0.000 2.415 1149 E HA 0.266 4.618 4.350 0.003 0.000 0.260 1149 E C 0.891 177.456 176.600 -0.058 0.000 1.016 1149 E CA 1.210 57.587 56.400 -0.040 0.000 0.924 1149 E CB 0.299 29.983 29.700 -0.026 0.000 0.961 1149 E HN 0.882 nan 8.360 nan 0.000 0.459 1150 G N 3.433 112.191 108.800 -0.069 0.000 2.159 1150 G HA2 -0.247 3.715 3.960 0.003 0.000 0.227 1150 G HA3 -0.247 3.715 3.960 0.003 0.000 0.227 1150 G C -0.400 174.426 174.900 -0.125 0.000 0.986 1150 G CA 0.121 45.172 45.100 -0.081 0.000 0.651 1150 G HN 0.567 nan 8.290 nan 0.000 0.523 1151 L N 1.498 122.622 121.223 -0.165 0.000 2.322 1151 L HA 0.893 5.235 4.340 0.003 0.000 0.281 1151 L C -0.419 176.256 176.870 -0.325 0.000 1.014 1151 L CA -0.338 54.328 54.840 -0.288 0.000 0.815 1151 L CB 2.208 44.050 42.059 -0.360 0.000 1.247 1151 L HN 0.067 nan 8.230 nan 0.000 0.421 1152 T N 4.059 118.391 114.554 -0.370 0.000 2.906 1152 T HA 0.323 4.675 4.350 0.003 0.000 0.302 1152 T C -0.927 173.586 174.700 -0.311 0.000 1.002 1152 T CA -0.142 61.794 62.100 -0.274 0.000 0.988 1152 T CB 0.157 68.948 68.868 -0.128 0.000 0.972 1152 T HN 0.543 nan 8.240 nan 0.000 0.447 1153 W N 2.073 123.368 121.300 -0.009 0.000 2.170 1153 W HA 0.518 5.180 4.660 0.003 0.000 0.336 1153 W C 1.091 177.612 176.519 0.002 0.000 1.283 1153 W CA -0.007 57.333 57.345 -0.009 0.000 1.224 1153 W CB 0.644 30.094 29.460 -0.016 0.000 1.132 1153 W HN 0.884 nan 8.180 nan 0.000 0.571 1154 G N 0.270 109.235 108.800 0.274 0.000 3.264 1154 G HA2 0.643 4.605 3.960 0.003 0.000 0.168 1154 G HA3 0.643 4.605 3.960 0.003 0.000 0.168 1154 G C -0.693 174.307 174.900 0.167 0.000 1.145 1154 G CA -0.505 44.692 45.100 0.161 0.000 0.855 1154 G HN 0.701 nan 8.290 nan 0.000 0.629 1155 A N -0.739 122.136 122.820 0.092 0.000 2.429 1155 A HA 0.592 4.914 4.320 0.003 0.000 0.242 1155 A C 0.043 177.672 177.584 0.076 0.000 1.088 1155 A CA 0.985 53.042 52.037 0.033 0.000 0.784 1155 A CB -0.276 18.712 19.000 -0.019 0.000 1.038 1155 A HN 1.840 nan 8.150 nan 0.000 0.501 1156 H N -2.341 116.680 119.070 -0.082 0.000 3.094 1156 H HA 0.669 5.226 4.556 0.003 0.000 0.335 1156 H C -1.128 174.052 175.328 -0.246 0.000 1.254 1156 H CA -0.724 55.224 56.048 -0.167 0.000 1.240 1156 H CB 0.435 30.063 29.762 -0.223 0.000 1.936 1156 H HN 0.627 nan 8.280 nan 0.000 0.536 1157 Q N 1.153 120.811 119.800 -0.236 0.000 2.553 1157 Q HA 0.499 4.841 4.340 0.003 0.000 0.293 1157 Q C -1.496 174.302 176.000 -0.336 0.000 1.038 1157 Q CA -1.079 54.558 55.803 -0.277 0.000 0.777 1157 Q CB 2.716 31.382 28.738 -0.119 0.000 1.487 1157 Q HN 0.460 nan 8.270 nan 0.000 0.426 1158 F N 1.507 121.487 119.950 0.050 0.000 2.375 1158 F HA 0.417 4.945 4.527 0.003 0.000 0.361 1158 F C -0.477 175.338 175.800 0.024 0.000 1.117 1158 F CA -0.721 57.306 58.000 0.044 0.000 1.037 1158 F CB 0.917 39.943 39.000 0.044 0.000 1.192 1158 F HN 0.206 nan 8.300 nan 0.000 0.452 1159 I N 5.243 125.911 120.570 0.163 0.000 2.354 1159 I HA 0.355 4.526 4.170 0.003 0.000 0.292 1159 I C -2.444 173.728 176.117 0.092 0.000 0.989 1159 I CA -3.126 58.232 61.300 0.098 0.000 1.188 1159 I CB 1.407 39.438 38.000 0.053 0.000 1.342 1159 I HN 0.237 nan 8.210 nan 0.000 0.457 1160 P HA 0.250 nan 4.420 nan 0.000 0.271 1160 P C 0.799 178.126 177.300 0.046 0.000 1.216 1160 P CA 0.048 63.181 63.100 0.055 0.000 0.776 1160 P CB 0.717 32.437 31.700 0.033 0.000 0.881 1161 I N -0.734 119.869 120.570 0.055 0.000 4.338 1161 I HA 0.568 4.740 4.170 0.003 0.000 0.329 1161 I C 0.420 176.578 176.117 0.069 0.000 1.378 1161 I CA -0.275 61.059 61.300 0.057 0.000 1.170 1161 I CB 0.401 38.441 38.000 0.066 0.000 1.206 1161 I HN 0.467 nan 8.210 nan 0.000 0.432 1162 G N 1.060 109.896 108.800 0.059 0.000 2.535 1162 G HA2 0.154 4.115 3.960 0.003 0.000 0.662 1162 G HA3 0.154 4.115 3.960 0.003 0.000 0.662 1162 G C -0.372 174.628 174.900 0.167 0.000 1.417 1162 G CA -0.689 44.420 45.100 0.016 0.000 0.866 1162 G HN 0.214 nan 8.290 nan 0.000 0.647 1163 F N -0.233 119.726 119.950 0.014 0.000 3.091 1163 F HA -0.110 4.418 4.527 0.001 0.000 0.288 1163 F C 2.146 177.954 175.800 0.013 0.000 0.907 1163 F CA 2.324 60.332 58.000 0.014 0.000 1.028 1163 F CB -1.303 37.707 39.000 0.016 0.000 1.022 1163 F HN 2.506 nan 8.300 nan 0.000 0.665 1164 G N -0.426 108.435 108.800 0.102 0.000 2.168 1164 G HA2 -0.348 3.614 3.960 0.003 0.000 0.263 1164 G HA3 -0.348 3.614 3.960 0.003 0.000 0.263 1164 G C 0.247 175.195 174.900 0.080 0.000 0.977 1164 G CA 0.166 45.310 45.100 0.073 0.000 0.659 1164 G HN 0.597 nan 8.290 nan 0.000 0.533 1165 I N 0.640 121.278 120.570 0.113 0.000 2.371 1165 I HA 0.376 4.548 4.170 0.003 0.000 0.290 1165 I C 0.469 176.634 176.117 0.081 0.000 1.028 1165 I CA -0.133 61.225 61.300 0.097 0.000 1.345 1165 I CB 1.113 39.184 38.000 0.119 0.000 1.407 1165 I HN -0.048 nan 8.210 nan 0.000 0.501 1166 K N 6.776 127.220 120.400 0.073 0.000 2.270 1166 K HA 0.477 4.799 4.320 0.003 0.000 0.255 1166 K C -0.771 175.903 176.600 0.123 0.000 0.936 1166 K CA -0.988 55.358 56.287 0.098 0.000 0.809 1166 K CB 2.428 34.988 32.500 0.101 0.000 1.131 1166 K HN 0.529 nan 8.250 nan 0.000 0.427 1167 K N 1.441 121.919 120.400 0.129 0.000 2.185 1167 K HA 0.464 4.786 4.320 0.003 0.000 0.240 1167 K C -0.813 175.876 176.600 0.148 0.000 0.983 1167 K CA -0.995 55.357 56.287 0.109 0.000 0.873 1167 K CB 0.996 33.528 32.500 0.054 0.000 1.118 1167 K HN 0.256 nan 8.250 nan 0.000 0.441 1168 L N 1.463 122.739 121.223 0.088 0.000 2.276 1168 L HA 0.273 4.615 4.340 0.003 0.000 0.286 1168 L C -0.919 175.925 176.870 -0.044 0.000 1.061 1168 L CA 0.241 55.080 54.840 -0.002 0.000 0.807 1168 L CB 0.948 42.991 42.059 -0.027 0.000 1.177 1168 L HN 0.843 nan 8.230 nan 0.000 0.429 1169 Q N 5.508 125.261 119.800 -0.078 0.000 2.394 1169 Q HA 0.516 4.857 4.340 0.003 0.000 0.261 1169 Q C -1.522 174.464 176.000 -0.024 0.000 1.023 1169 Q CA -0.235 55.547 55.803 -0.034 0.000 0.720 1169 Q CB 1.369 30.095 28.738 -0.019 0.000 1.241 1169 Q HN 0.824 nan 8.270 nan 0.000 0.483 1170 I N 2.814 123.391 120.570 0.013 0.000 2.646 1170 I HA 0.517 4.689 4.170 0.003 0.000 0.299 1170 I C -1.107 175.090 176.117 0.133 0.000 1.036 1170 I CA -0.843 60.503 61.300 0.077 0.000 1.074 1170 I CB 1.852 39.863 38.000 0.017 0.000 1.258 1170 I HN 0.597 nan 8.210 nan 0.000 0.430 1171 N N 5.066 123.858 118.700 0.154 0.000 2.459 1171 N HA 0.692 5.434 4.740 0.003 0.000 0.288 1171 N C -1.288 174.325 175.510 0.171 0.000 1.186 1171 N CA -0.307 52.818 53.050 0.124 0.000 0.917 1171 N CB 1.870 40.398 38.487 0.070 0.000 1.219 1171 N HN 0.777 nan 8.380 nan 0.000 0.525 1172 C N -2.016 117.313 119.300 0.048 0.000 3.302 1172 C HA 0.644 5.106 4.460 0.003 0.000 0.347 1172 C C -1.145 173.774 174.990 -0.120 0.000 1.218 1172 C CA -0.837 58.127 59.018 -0.090 0.000 1.234 1172 C CB 0.415 27.950 27.740 -0.342 0.000 1.551 1172 C HN 0.361 nan 8.230 nan 0.000 0.501 1173 V N 2.483 122.303 119.914 -0.156 0.000 2.513 1173 V HA 0.841 4.963 4.120 0.003 0.000 0.299 1173 V C 0.193 176.191 176.094 -0.160 0.000 1.035 1173 V CA -0.127 62.101 62.300 -0.120 0.000 0.889 1173 V CB 1.484 33.258 31.823 -0.083 0.000 0.988 1173 V HN 1.411 nan 8.190 nan 0.000 0.440 1174 V N 1.397 121.235 119.914 -0.126 0.000 2.962 1174 V HA 0.671 4.793 4.120 0.003 0.000 0.313 1174 V C -0.573 175.470 176.094 -0.086 0.000 1.099 1174 V CA -0.860 61.364 62.300 -0.127 0.000 0.971 1174 V CB 2.176 33.920 31.823 -0.132 0.000 1.028 1174 V HN 0.847 nan 8.190 nan 0.000 0.430 1175 E N 2.383 122.536 120.200 -0.079 0.000 2.089 1175 E HA 0.195 4.546 4.350 0.003 0.000 0.284 1175 E C -0.153 176.418 176.600 -0.049 0.000 1.023 1175 E CA -0.453 55.913 56.400 -0.057 0.000 0.819 1175 E CB 1.293 30.962 29.700 -0.052 0.000 1.076 1175 E HN 0.777 nan 8.360 nan 0.000 0.396 1176 D N 2.688 123.064 120.400 -0.041 0.000 2.204 1176 D HA -0.233 4.409 4.640 0.003 0.000 0.189 1176 D C 0.736 177.018 176.300 -0.030 0.000 1.006 1176 D CA 1.532 55.512 54.000 -0.034 0.000 0.855 1176 D CB 0.003 40.787 40.800 -0.027 0.000 0.946 1176 D HN 0.479 nan 8.370 nan 0.000 0.448 1177 D N -0.269 120.115 120.400 -0.027 0.000 2.371 1177 D HA -0.007 4.635 4.640 0.003 0.000 0.234 1177 D C 1.400 177.685 176.300 -0.024 0.000 1.049 1177 D CA 0.487 54.473 54.000 -0.022 0.000 0.907 1177 D CB 0.300 41.088 40.800 -0.019 0.000 0.891 1177 D HN 0.336 nan 8.370 nan 0.000 0.531 1178 K N -0.704 119.677 120.400 -0.031 0.000 2.485 1178 K HA 0.140 4.462 4.320 0.003 0.000 0.200 1178 K C 0.240 176.817 176.600 -0.037 0.000 1.352 1178 K CA 0.080 56.347 56.287 -0.032 0.000 0.953 1178 K CB 1.581 34.060 32.500 -0.036 0.000 1.387 1178 K HN -0.164 nan 8.250 nan 0.000 0.512 1179 V N 1.994 121.879 119.914 -0.048 0.000 2.427 1179 V HA 0.218 4.340 4.120 0.003 0.000 0.286 1179 V C -0.274 175.794 176.094 -0.043 0.000 1.034 1179 V CA -0.713 61.554 62.300 -0.055 0.000 0.893 1179 V CB 1.496 33.266 31.823 -0.088 0.000 0.982 1179 V HN 0.167 nan 8.190 nan 0.000 0.452 1180 S N 4.816 120.497 115.700 -0.031 0.000 2.422 1180 S HA 0.437 4.909 4.470 0.003 0.000 0.308 1180 S C 0.900 175.489 174.600 -0.018 0.000 1.097 1180 S CA -0.699 57.489 58.200 -0.021 0.000 1.099 1180 S CB 0.649 63.843 63.200 -0.011 0.000 0.976 1180 S HN 0.588 nan 8.310 nan 0.000 0.471 1181 L N 3.438 124.650 121.223 -0.019 0.000 2.083 1181 L HA -0.054 4.288 4.340 0.003 0.000 0.209 1181 L C 1.943 178.815 176.870 0.003 0.000 1.083 1181 L CA 1.097 55.930 54.840 -0.011 0.000 0.752 1181 L CB -0.490 41.562 42.059 -0.012 0.000 0.899 1181 L HN 0.558 nan 8.230 nan 0.000 0.433 1182 D N 0.170 120.571 120.400 0.002 0.000 2.084 1182 D HA -0.180 4.462 4.640 0.003 0.000 0.194 1182 D C 1.836 178.144 176.300 0.013 0.000 0.990 1182 D CA 1.223 55.227 54.000 0.007 0.000 0.826 1182 D CB -0.133 40.669 40.800 0.005 0.000 0.971 1182 D HN 0.202 nan 8.370 nan 0.000 0.453 1183 D N -0.282 120.124 120.400 0.011 0.000 2.178 1183 D HA -0.119 4.523 4.640 0.003 0.000 0.201 1183 D C 2.029 178.345 176.300 0.027 0.000 0.980 1183 D CA 0.281 54.291 54.000 0.016 0.000 0.842 1183 D CB -0.231 40.575 40.800 0.011 0.000 0.948 1183 D HN 0.132 nan 8.370 nan 0.000 0.472 1184 L N 0.953 122.193 121.223 0.028 0.000 2.027 1184 L HA -0.143 4.199 4.340 0.003 0.000 0.206 1184 L C 2.013 178.923 176.870 0.067 0.000 1.074 1184 L CA 1.721 56.593 54.840 0.053 0.000 0.745 1184 L CB -0.665 41.418 42.059 0.040 0.000 0.898 1184 L HN -0.036 nan 8.230 nan 0.000 0.433 1185 Q N -0.986 118.843 119.800 0.047 0.000 2.170 1185 Q HA -0.272 4.070 4.340 0.003 0.000 0.203 1185 Q C 2.210 178.230 176.000 0.033 0.000 0.976 1185 Q CA 1.789 57.617 55.803 0.041 0.000 0.858 1185 Q CB -0.156 28.597 28.738 0.026 0.000 0.907 1185 Q HN 0.681 nan 8.270 nan 0.000 0.433 1186 Q N -0.129 119.690 119.800 0.032 0.000 2.083 1186 Q HA -0.113 4.229 4.340 0.003 0.000 0.198 1186 Q C 1.989 178.010 176.000 0.036 0.000 0.969 1186 Q CA 1.223 57.044 55.803 0.030 0.000 0.838 1186 Q CB 0.158 28.912 28.738 0.027 0.000 0.900 1186 Q HN 0.196 nan 8.270 nan 0.000 0.436 1187 S N 0.625 116.351 115.700 0.043 0.000 2.356 1187 S HA -0.116 4.355 4.470 0.003 0.000 0.223 1187 S C 1.863 176.490 174.600 0.044 0.000 1.032 1187 S CA 0.968 59.197 58.200 0.048 0.000 1.005 1187 S CB -0.162 63.075 63.200 0.062 0.000 0.867 1187 S HN 0.371 nan 8.310 nan 0.000 0.449 1188 I N 1.948 122.548 120.570 0.049 0.000 2.127 1188 I HA -0.167 4.005 4.170 0.003 0.000 0.241 1188 I C 2.197 178.321 176.117 0.012 0.000 1.075 1188 I CA 1.506 62.819 61.300 0.022 0.000 1.334 1188 I CB -1.429 36.584 38.000 0.022 0.000 1.040 1188 I HN 0.392 nan 8.210 nan 0.000 0.405 1189 E N 0.418 120.629 120.200 0.017 0.000 2.455 1189 E HA -0.214 4.138 4.350 0.003 0.000 0.202 1189 E C 1.731 178.362 176.600 0.051 0.000 1.045 1189 E CA 0.439 56.851 56.400 0.020 0.000 0.872 1189 E CB -0.099 29.609 29.700 0.014 0.000 0.792 1189 E HN 0.532 nan 8.360 nan 0.000 0.542 1190 E N 0.807 121.038 120.200 0.050 0.000 2.418 1190 E HA -0.123 4.229 4.350 0.003 0.000 0.197 1190 E C 0.585 177.235 176.600 0.084 0.000 1.026 1190 E CA 0.168 56.606 56.400 0.063 0.000 0.862 1190 E CB 0.106 29.835 29.700 0.048 0.000 0.799 1190 E HN 0.085 nan 8.360 nan 0.000 0.518 1191 D N 1.490 121.940 120.400 0.084 0.000 2.767 1191 D HA -0.052 4.590 4.640 0.003 0.000 0.231 1191 D C 0.886 177.321 176.300 0.226 0.000 1.105 1191 D CA 0.179 54.258 54.000 0.132 0.000 1.024 1191 D CB -0.021 40.824 40.800 0.075 0.000 1.123 1191 D HN 0.061 nan 8.370 nan 0.000 0.470 1192 E N 0.495 120.827 120.200 0.220 0.000 2.147 1192 E HA -0.204 4.148 4.350 0.003 0.000 0.199 1192 E C 0.881 177.730 176.600 0.415 0.000 1.005 1192 E CA 1.080 57.668 56.400 0.313 0.000 0.810 1192 E CB 0.247 30.062 29.700 0.191 0.000 0.736 1192 E HN 0.598 nan 8.360 nan 0.000 0.460 1193 D N -0.837 119.720 120.400 0.262 0.000 2.264 1193 D HA -0.116 4.526 4.640 0.003 0.000 0.208 1193 D C 1.319 177.642 176.300 0.038 0.000 0.966 1193 D CA 1.147 55.198 54.000 0.085 0.000 0.864 1193 D CB 0.028 40.787 40.800 -0.068 0.000 0.933 1193 D HN 0.425 nan 8.370 nan 0.000 0.499 1194 H N -1.278 117.946 119.070 0.257 0.000 2.545 1194 H HA 0.195 4.753 4.556 0.003 0.000 0.251 1194 H C 0.388 175.718 175.328 0.003 0.000 0.934 1194 H CA -0.130 56.021 56.048 0.172 0.000 1.116 1194 H CB 0.408 30.212 29.762 0.070 0.000 1.439 1194 H HN -0.188 nan 8.280 nan 0.000 0.445 1195 V N 2.887 122.856 119.914 0.091 0.000 2.461 1195 V HA 0.054 4.176 4.120 0.003 0.000 0.275 1195 V C 1.119 176.906 176.094 -0.512 0.000 1.047 1195 V CA 0.128 62.330 62.300 -0.165 0.000 0.955 1195 V CB 1.721 33.505 31.823 -0.064 0.000 0.988 1195 V HN 0.439 nan 8.190 nan 0.000 0.471 1196 Q N 3.719 123.007 119.800 -0.853 0.000 2.259 1196 Q HA 0.114 4.456 4.340 0.003 0.000 0.201 1196 Q C 0.710 176.384 176.000 -0.544 0.000 0.938 1196 Q CA 0.989 56.019 55.803 -1.289 0.000 0.872 1196 Q CB 0.676 28.614 28.738 -1.334 0.000 0.971 1196 Q HN 0.961 nan 8.270 nan 0.000 0.494 1197 S N -1.347 114.157 115.700 -0.326 0.000 2.656 1197 S HA 0.460 4.932 4.470 0.003 0.000 0.265 1197 S C -0.815 173.719 174.600 -0.109 0.000 1.132 1197 S CA -0.347 57.755 58.200 -0.163 0.000 0.819 1197 S CB 1.331 64.452 63.200 -0.132 0.000 1.119 1197 S HN 0.261 nan 8.310 nan 0.000 0.476 1198 T N -1.156 113.362 114.554 -0.060 0.000 2.903 1198 T HA 0.844 5.196 4.350 0.003 0.000 0.299 1198 T C -1.963 172.726 174.700 -0.018 0.000 1.093 1198 T CA -0.584 61.496 62.100 -0.034 0.000 1.002 1198 T CB 1.944 70.804 68.868 -0.012 0.000 1.127 1198 T HN 0.658 nan 8.240 nan 0.000 0.488 1199 D N 0.735 121.129 120.400 -0.009 0.000 2.661 1199 D HA 0.351 4.993 4.640 0.003 0.000 0.228 1199 D C -0.621 175.683 176.300 0.006 0.000 1.210 1199 D CA -0.563 53.436 54.000 -0.002 0.000 0.826 1199 D CB 2.207 43.004 40.800 -0.005 0.000 1.542 1199 D HN 0.464 nan 8.370 nan 0.000 0.447 1200 I N 1.868 122.443 120.570 0.007 0.000 2.337 1200 I HA 0.158 4.330 4.170 0.003 0.000 0.291 1200 I C 1.423 177.545 176.117 0.008 0.000 1.046 1200 I CA -0.033 61.273 61.300 0.010 0.000 1.324 1200 I CB 0.617 38.621 38.000 0.006 0.000 1.409 1200 I HN 0.483 nan 8.210 nan 0.000 0.494 1201 A N 5.618 128.444 122.820 0.011 0.000 1.930 1201 A HA 0.505 4.827 4.320 0.003 0.000 0.215 1201 A C 0.997 178.585 177.584 0.007 0.000 1.176 1201 A CA 1.190 53.233 52.037 0.009 0.000 0.632 1201 A CB 0.130 19.136 19.000 0.011 0.000 0.819 1201 A HN 0.901 nan 8.150 nan 0.000 0.445 1202 A N -1.894 120.930 122.820 0.007 0.000 2.489 1202 A HA 0.592 4.914 4.320 0.003 0.000 0.293 1202 A C -0.907 176.678 177.584 0.002 0.000 1.004 1202 A CA -0.039 52.000 52.037 0.004 0.000 0.626 1202 A CB 0.037 19.039 19.000 0.003 0.000 1.345 1202 A HN 1.153 nan 8.150 nan 0.000 0.447 1203 M N -0.644 118.955 119.600 -0.002 0.000 2.490 1203 M HA 0.755 5.236 4.480 0.003 0.000 0.286 1203 M C -1.823 174.472 176.300 -0.007 0.000 1.185 1203 M CA -0.795 54.502 55.300 -0.006 0.000 0.912 1203 M CB 2.045 34.640 32.600 -0.008 0.000 1.744 1203 M HN 0.635 nan 8.290 nan 0.000 0.494 1204 Q N 0.895 120.689 119.800 -0.010 0.000 2.683 1204 Q HA 0.880 5.221 4.340 0.003 0.000 0.302 1204 Q C -0.992 174.999 176.000 -0.014 0.000 1.042 1204 Q CA -0.716 55.081 55.803 -0.010 0.000 0.773 1204 Q CB 2.423 31.155 28.738 -0.009 0.000 1.508 1204 Q HN 0.989 nan 8.270 nan 0.000 0.459 1205 A N 0.327 123.139 122.820 -0.013 0.000 2.242 1205 A HA 0.860 5.182 4.320 0.003 0.000 0.304 1205 A C -0.504 177.071 177.584 -0.016 0.000 1.100 1205 A CA -0.308 51.720 52.037 -0.015 0.000 0.860 1205 A CB 0.621 19.613 19.000 -0.013 0.000 1.168 1205 A HN 0.523 nan 8.150 nan 0.000 0.503 1206 L N 0.000 121.213 121.223 -0.017 0.000 2.949 1206 L HA 0.000 4.342 4.340 0.003 0.000 0.249 1206 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 1206 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 1206 L HN 0.000 nan 8.230 nan 0.000 0.502