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 1dsz_1_A DATA FIRST_RESID 1134 DATA SEQUENCE PCFVCQDKSS GYHYGVSACE GCKGFFRRSI QKNMVYTCHR DKNCIINKVT DATA SEQUENCE RNRCQYCRLQ KCFEVGMSKE SVRND 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 1134 P HA 0.000 nan 4.420 nan 0.000 0.000 1134 P C 0.000 177.336 177.300 0.060 0.000 0.000 1134 P CA 0.000 63.130 63.100 0.050 0.000 0.000 1134 P CB 0.000 31.737 31.700 0.062 0.000 0.000 1135 C N 1.293 120.616 119.300 0.038 0.000 2.590 1135 C HA 0.144 4.596 4.460 -0.014 0.000 0.411 1135 C C 1.786 176.867 174.990 0.152 0.000 1.420 1135 C CA 0.024 59.062 59.018 0.033 0.000 1.643 1135 C CB -1.687 26.065 27.740 0.021 0.000 2.528 1135 C HN 0.551 nan 8.230 nan 0.000 0.606 1136 F N 3.585 123.480 119.950 -0.092 0.000 2.333 1136 F HA -0.095 4.423 4.527 -0.015 0.000 0.300 1136 F C 2.005 177.768 175.800 -0.063 0.000 1.083 1136 F CA 0.800 58.752 58.000 -0.080 0.000 1.395 1136 F CB 0.182 39.119 39.000 -0.104 0.000 1.056 1136 F HN 0.618 nan 8.300 nan 0.000 0.529 1137 V N -0.898 119.088 119.914 0.119 0.000 2.426 1137 V HA -0.231 3.880 4.120 -0.014 0.000 0.242 1137 V C 1.843 177.942 176.094 0.007 0.000 1.036 1137 V CA 1.642 63.965 62.300 0.038 0.000 1.044 1137 V CB 0.155 31.984 31.823 0.009 0.000 0.688 1137 V HN 0.647 nan 8.190 nan 0.000 0.462 1138 C N -1.664 117.640 119.300 0.007 0.000 3.642 1138 C HA 0.351 4.803 4.460 -0.014 0.000 0.305 1138 C C 1.095 176.084 174.990 -0.003 0.000 1.492 1138 C CA -0.175 58.835 59.018 -0.014 0.000 1.809 1138 C CB 0.518 28.235 27.740 -0.039 0.000 2.639 1138 C HN 0.558 nan 8.230 nan 0.000 0.672 1139 Q N 0.726 120.538 119.800 0.020 0.000 2.324 1139 Q HA -0.190 4.141 4.340 -0.014 0.000 0.200 1139 Q C -0.218 175.792 176.000 0.015 0.000 0.645 1139 Q CA 1.899 57.717 55.803 0.025 0.000 1.377 1139 Q CB -2.193 26.552 28.738 0.012 0.000 1.486 1139 Q HN 0.837 nan 8.270 nan 0.000 0.796 1140 D N 0.825 121.229 120.400 0.007 0.000 2.354 1140 D HA 0.384 5.016 4.640 -0.014 0.000 0.238 1140 D C 0.403 176.709 176.300 0.010 0.000 1.250 1140 D CA 1.038 55.040 54.000 0.004 0.000 0.911 1140 D CB 0.601 41.398 40.800 -0.005 0.000 1.163 1140 D HN 0.290 nan 8.370 nan 0.000 0.456 1141 K N 0.748 121.153 120.400 0.009 0.000 2.484 1141 K HA 0.244 4.555 4.320 -0.014 0.000 0.280 1141 K C 0.464 177.072 176.600 0.014 0.000 1.013 1141 K CA 0.018 56.312 56.287 0.012 0.000 1.029 1141 K CB 0.013 32.519 32.500 0.011 0.000 0.902 1141 K HN 0.436 nan 8.250 nan 0.000 0.481 1142 S N 0.526 116.232 115.700 0.011 0.000 2.632 1142 S HA 0.376 4.837 4.470 -0.014 0.000 0.271 1142 S C 0.975 175.600 174.600 0.041 0.000 1.260 1142 S CA 0.111 58.319 58.200 0.013 0.000 1.010 1142 S CB 0.726 63.901 63.200 -0.041 0.000 0.965 1142 S HN 1.217 nan 8.310 nan 0.000 0.534 1143 S N 1.781 117.547 115.700 0.110 0.000 2.593 1143 S HA 0.595 5.057 4.470 -0.014 0.000 0.236 1143 S C 0.792 175.461 174.600 0.116 0.000 0.991 1143 S CA 0.159 58.441 58.200 0.137 0.000 0.963 1143 S CB -0.438 62.859 63.200 0.161 0.000 0.865 1143 S HN 1.673 nan 8.310 nan 0.000 0.488 1144 G N 0.449 109.239 108.800 -0.016 0.000 2.343 1144 G HA2 0.057 4.009 3.960 -0.014 0.000 0.562 1144 G HA3 0.057 4.009 3.960 -0.014 0.000 0.562 1144 G C -1.424 173.187 174.900 -0.482 0.000 1.269 1144 G CA -1.120 43.880 45.100 -0.167 0.000 1.011 1144 G HN 0.173 nan 8.290 nan 0.000 0.498 1145 Y N 1.353 121.307 120.300 -0.576 0.000 2.359 1145 Y HA 0.580 5.120 4.550 -0.016 0.000 0.330 1145 Y C 0.952 176.321 175.900 -0.885 0.000 1.143 1145 Y CA 0.697 58.452 58.100 -0.575 0.000 1.318 1145 Y CB 1.023 39.277 38.460 -0.343 0.000 1.234 1145 Y HN 0.569 nan 8.280 nan 0.000 0.522 1146 H N 2.091 121.056 119.070 -0.175 0.000 3.018 1146 H HA 0.268 4.815 4.556 -0.016 0.000 0.334 1146 H C -1.300 173.896 175.328 -0.220 0.000 0.983 1146 H CA -1.358 54.498 56.048 -0.320 0.000 1.363 1146 H CB 0.515 30.138 29.762 -0.233 0.000 1.668 1146 H HN 0.602 nan 8.280 nan 0.000 0.513 1147 Y N 1.637 121.970 120.300 0.055 0.000 3.825 1147 Y HA -0.257 4.285 4.550 -0.012 0.000 0.221 1147 Y C 1.593 177.466 175.900 -0.046 0.000 1.195 1147 Y CA 1.394 59.495 58.100 0.001 0.000 1.699 1147 Y CB -1.931 36.475 38.460 -0.090 0.000 1.531 1147 Y HN 1.180 nan 8.280 nan 0.000 0.640 1148 G N -2.226 106.614 108.800 0.067 0.000 2.179 1148 G HA2 0.019 3.971 3.960 -0.014 0.000 0.220 1148 G HA3 0.019 3.971 3.960 -0.014 0.000 0.220 1148 G C -0.119 174.812 174.900 0.051 0.000 0.990 1148 G CA 0.018 45.184 45.100 0.110 0.000 0.646 1148 G HN 1.516 nan 8.290 nan 0.000 0.517 1149 V N -2.224 117.534 119.914 -0.260 0.000 3.078 1149 V HA 0.891 5.002 4.120 -0.014 0.000 0.311 1149 V C 0.473 175.791 176.094 -1.293 0.000 1.138 1149 V CA -0.135 61.699 62.300 -0.776 0.000 1.007 1149 V CB 1.592 33.157 31.823 -0.429 0.000 1.045 1149 V HN 1.142 nan 8.190 nan 0.000 0.432 1150 S N 1.805 116.383 115.700 -1.870 0.000 2.515 1150 S HA 0.635 5.097 4.470 -0.014 0.000 0.285 1150 S C 0.052 174.310 174.600 -0.569 0.000 1.265 1150 S CA 0.469 57.959 58.200 -1.182 0.000 1.079 1150 S CB -0.641 61.997 63.200 -0.937 0.000 0.877 1150 S HN 2.123 nan 8.310 nan 0.000 0.493 1151 A N 3.796 126.473 122.820 -0.238 0.000 2.572 1151 A HA 0.611 4.923 4.320 -0.014 0.000 0.295 1151 A C 0.098 177.744 177.584 0.104 0.000 1.072 1151 A CA -0.722 51.312 52.037 -0.006 0.000 0.691 1151 A CB 0.341 19.387 19.000 0.077 0.000 1.291 1151 A HN 1.257 nan 8.150 nan 0.000 0.404 1152 C N 0.279 119.606 119.300 0.045 0.000 2.563 1152 C HA 0.573 5.024 4.460 -0.014 0.000 0.358 1152 C C 1.430 176.412 174.990 -0.013 0.000 1.336 1152 C CA -0.293 58.743 59.018 0.029 0.000 2.454 1152 C CB 0.162 27.907 27.740 0.009 0.000 2.448 1152 C HN 0.885 nan 8.230 nan 0.000 0.670 1153 E N 1.197 121.376 120.200 -0.034 0.000 2.118 1153 E HA -0.060 4.282 4.350 -0.014 0.000 0.195 1153 E C 2.247 178.829 176.600 -0.030 0.000 0.992 1153 E CA 1.887 58.240 56.400 -0.078 0.000 0.804 1153 E CB -0.795 28.877 29.700 -0.047 0.000 0.741 1153 E HN 1.021 nan 8.360 nan 0.000 0.458 1154 G N 0.598 109.396 108.800 -0.002 0.000 2.421 1154 G HA2 -0.263 3.688 3.960 -0.014 0.000 0.216 1154 G HA3 -0.263 3.688 3.960 -0.014 0.000 0.216 1154 G C 1.904 176.847 174.900 0.071 0.000 1.171 1154 G CA 1.031 46.145 45.100 0.023 0.000 0.775 1154 G HN 0.318 nan 8.290 nan 0.000 0.543 1155 C N 0.134 119.468 119.300 0.056 0.000 2.457 1155 C HA 0.118 4.569 4.460 -0.014 0.000 0.278 1155 C C 2.709 177.816 174.990 0.195 0.000 1.309 1155 C CA 0.926 60.015 59.018 0.118 0.000 1.735 1155 C CB -0.512 27.259 27.740 0.051 0.000 1.992 1155 C HN 0.596 nan 8.230 nan 0.000 0.493 1156 K N 1.213 121.683 120.400 0.118 0.000 2.001 1156 K HA -0.161 4.150 4.320 -0.014 0.000 0.214 1156 K C 2.103 178.836 176.600 0.222 0.000 1.050 1156 K CA 2.184 58.575 56.287 0.173 0.000 0.934 1156 K CB -0.686 31.698 32.500 -0.193 0.000 0.718 1156 K HN 0.475 nan 8.250 nan 0.000 0.443 1157 G N 0.475 109.350 108.800 0.126 0.000 2.418 1157 G HA2 -0.272 3.680 3.960 -0.014 0.000 0.217 1157 G HA3 -0.272 3.680 3.960 -0.014 0.000 0.217 1157 G C 1.363 176.338 174.900 0.125 0.000 1.158 1157 G CA 0.685 45.852 45.100 0.111 0.000 0.771 1157 G HN 0.442 nan 8.290 nan 0.000 0.545 1158 F N 0.709 120.677 119.950 0.030 0.000 2.102 1158 F HA 0.006 4.531 4.527 -0.004 0.000 0.298 1158 F C 2.188 177.996 175.800 0.014 0.000 1.105 1158 F CA 1.519 59.530 58.000 0.019 0.000 1.239 1158 F CB -0.408 38.596 39.000 0.006 0.000 0.991 1158 F HN 0.138 nan 8.300 nan 0.000 0.474 1159 F N 1.174 121.041 119.950 -0.139 0.000 2.069 1159 F HA -0.220 4.305 4.527 -0.004 0.000 0.298 1159 F C 2.845 178.383 175.800 -0.436 0.000 1.113 1159 F CA 2.261 60.042 58.000 -0.365 0.000 1.214 1159 F CB -0.569 38.238 39.000 -0.321 0.000 0.978 1159 F HN -0.083 nan 8.300 nan 0.000 0.474 1160 R N 0.419 120.751 120.500 -0.280 0.000 2.094 1160 R HA -0.220 4.112 4.340 -0.014 0.000 0.239 1160 R C 2.435 178.566 176.300 -0.281 0.000 1.137 1160 R CA 2.104 58.033 56.100 -0.286 0.000 0.943 1160 R CB -0.361 29.937 30.300 -0.003 0.000 0.850 1160 R HN 0.267 nan 8.270 nan 0.000 0.433 1161 R N -0.197 120.172 120.500 -0.219 0.000 2.081 1161 R HA -0.064 4.268 4.340 -0.014 0.000 0.235 1161 R C 2.480 178.606 176.300 -0.290 0.000 1.131 1161 R CA 1.790 57.772 56.100 -0.197 0.000 0.960 1161 R CB -0.220 30.005 30.300 -0.124 0.000 0.856 1161 R HN 0.248 nan 8.270 nan 0.000 0.436 1162 S N 0.731 116.155 115.700 -0.460 0.000 2.370 1162 S HA -0.094 4.368 4.470 -0.014 0.000 0.226 1162 S C 1.918 176.260 174.600 -0.430 0.000 1.033 1162 S CA 0.962 58.878 58.200 -0.474 0.000 1.011 1162 S CB -0.073 62.748 63.200 -0.632 0.000 0.852 1162 S HN 0.170 nan 8.310 nan 0.000 0.457 1163 I N 1.743 121.994 120.570 -0.532 0.000 2.235 1163 I HA -0.063 4.098 4.170 -0.014 0.000 0.241 1163 I C 2.498 178.463 176.117 -0.254 0.000 1.085 1163 I CA 1.107 62.154 61.300 -0.422 0.000 1.378 1163 I CB -1.610 36.052 38.000 -0.563 0.000 1.076 1163 I HN 0.336 nan 8.210 nan 0.000 0.415 1164 Q N 1.062 120.725 119.800 -0.228 0.000 2.112 1164 Q HA -0.224 4.108 4.340 -0.014 0.000 0.206 1164 Q C 1.404 177.331 176.000 -0.121 0.000 0.987 1164 Q CA 1.734 57.455 55.803 -0.137 0.000 0.858 1164 Q CB -0.140 28.535 28.738 -0.104 0.000 0.905 1164 Q HN 0.502 nan 8.270 nan 0.000 0.420 1165 K N 0.069 120.382 120.400 -0.145 0.000 2.372 1165 K HA 0.139 4.451 4.320 -0.014 0.000 0.200 1165 K C -0.458 176.057 176.600 -0.142 0.000 1.022 1165 K CA 0.047 56.261 56.287 -0.122 0.000 1.125 1165 K CB 0.290 32.725 32.500 -0.109 0.000 0.855 1165 K HN 0.187 nan 8.250 nan 0.000 0.524 1166 N N 1.272 119.873 118.700 -0.165 0.000 2.727 1166 N HA -0.178 4.553 4.740 -0.014 0.000 0.249 1166 N C -0.694 174.690 175.510 -0.210 0.000 1.048 1166 N CA 0.288 53.240 53.050 -0.162 0.000 0.714 1166 N CB -0.704 37.716 38.487 -0.112 0.000 0.959 1166 N HN 0.161 nan 8.380 nan 0.000 0.544 1167 M N 0.676 120.093 119.600 -0.304 0.000 2.250 1167 M HA 0.259 4.730 4.480 -0.014 0.000 0.337 1167 M C 0.839 176.803 176.300 -0.562 0.000 1.161 1167 M CA 0.452 55.464 55.300 -0.479 0.000 1.088 1167 M CB -0.391 31.779 32.600 -0.718 0.000 1.639 1167 M HN 0.167 nan 8.290 nan 0.000 0.447 1168 V N 5.287 124.900 119.914 -0.502 0.000 2.444 1168 V HA 0.571 4.683 4.120 -0.014 0.000 0.294 1168 V C -1.244 174.693 176.094 -0.262 0.000 1.022 1168 V CA -0.782 61.334 62.300 -0.306 0.000 0.850 1168 V CB 1.089 32.841 31.823 -0.119 0.000 0.992 1168 V HN 0.765 nan 8.190 nan 0.000 0.426 1169 Y N 2.265 122.672 120.300 0.179 0.000 2.567 1169 Y HA 0.808 5.354 4.550 -0.007 0.000 0.333 1169 Y C 0.641 176.673 175.900 0.220 0.000 1.106 1169 Y CA -0.884 57.344 58.100 0.213 0.000 1.157 1169 Y CB 2.543 41.170 38.460 0.278 0.000 1.277 1169 Y HN 0.542 nan 8.280 nan 0.000 0.490 1170 T N 0.690 115.414 114.554 0.285 0.000 2.893 1170 T HA 0.272 4.614 4.350 -0.014 0.000 0.291 1170 T C -1.471 173.212 174.700 -0.028 0.000 1.028 1170 T CA -0.563 61.542 62.100 0.008 0.000 0.995 1170 T CB 1.356 70.219 68.868 -0.008 0.000 1.051 1170 T HN 0.747 nan 8.240 nan 0.000 0.470 1171 C N 2.335 121.474 119.300 -0.269 0.000 2.307 1171 C HA 0.663 5.114 4.460 -0.014 0.000 0.340 1171 C C 1.870 176.810 174.990 -0.083 0.000 1.275 1171 C CA -0.028 58.917 59.018 -0.122 0.000 1.811 1171 C CB -1.247 26.408 27.740 -0.141 0.000 2.372 1171 C HN 1.181 nan 8.230 nan 0.000 0.531 1172 H N 3.001 122.057 119.070 -0.024 0.000 2.539 1172 H HA 0.475 5.022 4.556 -0.014 0.000 0.267 1172 H C 1.421 176.741 175.328 -0.014 0.000 0.982 1172 H CA 1.660 57.698 56.048 -0.017 0.000 1.146 1172 H CB 0.015 29.776 29.762 -0.002 0.000 1.382 1172 H HN 0.989 nan 8.280 nan 0.000 0.577 1173 R N -0.194 120.301 120.500 -0.010 0.000 2.520 1173 R HA 0.331 4.662 4.340 -0.014 0.000 0.108 1173 R C -0.109 176.189 176.300 -0.003 0.000 1.329 1173 R CA 0.513 56.612 56.100 -0.002 0.000 1.130 1173 R CB -0.415 29.891 30.300 0.009 0.000 0.965 1173 R HN 0.401 nan 8.270 nan 0.000 0.405 1174 D N 0.289 120.697 120.400 0.013 0.000 2.538 1174 D HA 0.214 4.845 4.640 -0.014 0.000 0.231 1174 D C -0.687 175.638 176.300 0.043 0.000 1.229 1174 D CA -0.152 53.858 54.000 0.017 0.000 0.828 1174 D CB 0.532 41.343 40.800 0.019 0.000 1.035 1174 D HN 0.521 nan 8.370 nan 0.000 0.495 1175 K N 0.402 120.842 120.400 0.067 0.000 3.069 1175 K HA -0.198 4.114 4.320 -0.014 0.000 0.267 1175 K C 0.349 177.043 176.600 0.157 0.000 1.082 1175 K CA 0.429 56.821 56.287 0.175 0.000 0.782 1175 K CB -1.230 31.378 32.500 0.181 0.000 1.230 1175 K HN 0.174 nan 8.250 nan 0.000 0.488 1176 N N 0.085 118.844 118.700 0.099 0.000 2.387 1176 N HA 0.061 4.793 4.740 -0.014 0.000 0.259 1176 N C -0.483 175.056 175.510 0.048 0.000 1.369 1176 N CA -0.391 52.700 53.050 0.068 0.000 0.867 1176 N CB 0.515 39.030 38.487 0.046 0.000 1.341 1176 N HN 0.131 nan 8.380 nan 0.000 0.495 1177 C N 1.816 121.150 119.300 0.057 0.000 2.642 1177 C HA 0.196 4.647 4.460 -0.014 0.000 0.420 1177 C C 1.174 176.172 174.990 0.012 0.000 1.349 1177 C CA -0.404 58.633 59.018 0.031 0.000 1.821 1177 C CB -0.603 27.158 27.740 0.035 0.000 2.637 1177 C HN 0.271 nan 8.230 nan 0.000 0.605 1178 I N 5.012 125.582 120.570 0.000 0.000 2.618 1178 I HA 0.120 4.282 4.170 -0.014 0.000 0.284 1178 I C 0.116 176.218 176.117 -0.025 0.000 1.146 1178 I CA 0.744 62.038 61.300 -0.011 0.000 1.425 1178 I CB 0.210 38.203 38.000 -0.012 0.000 1.383 1178 I HN 0.411 nan 8.210 nan 0.000 0.562 1179 I N 6.677 127.229 120.570 -0.031 0.000 2.420 1179 I HA 0.281 4.443 4.170 -0.014 0.000 0.282 1179 I C -0.207 175.884 176.117 -0.044 0.000 1.019 1179 I CA -0.486 60.784 61.300 -0.050 0.000 1.130 1179 I CB 0.641 38.605 38.000 -0.061 0.000 1.262 1179 I HN 0.642 nan 8.210 nan 0.000 0.454 1180 N N 4.625 123.298 118.700 -0.046 0.000 3.278 1180 N HA 0.335 5.066 4.740 -0.014 0.000 0.307 1180 N C 0.499 175.984 175.510 -0.042 0.000 1.551 1180 N CA -0.894 52.135 53.050 -0.036 0.000 0.794 1180 N CB 1.125 39.597 38.487 -0.025 0.000 1.770 1180 N HN 0.233 nan 8.380 nan 0.000 0.612 1181 K N -0.860 119.521 120.400 -0.030 0.000 2.147 1181 K HA -0.092 4.219 4.320 -0.014 0.000 0.205 1181 K C 1.023 177.601 176.600 -0.036 0.000 1.049 1181 K CA 1.918 58.186 56.287 -0.031 0.000 0.936 1181 K CB -0.249 32.239 32.500 -0.019 0.000 0.722 1181 K HN 0.472 nan 8.250 nan 0.000 0.446 1182 V N -2.202 117.693 119.914 -0.032 0.000 3.650 1182 V HA 0.097 4.209 4.120 -0.014 0.000 0.271 1182 V C 1.364 177.434 176.094 -0.039 0.000 1.281 1182 V CA 0.938 63.219 62.300 -0.032 0.000 1.120 1182 V CB 0.149 31.959 31.823 -0.023 0.000 0.856 1182 V HN 0.408 nan 8.190 nan 0.000 0.443 1183 T N -1.543 112.983 114.554 -0.047 0.000 3.040 1183 T HA 0.134 4.475 4.350 -0.014 0.000 0.266 1183 T C 1.784 176.437 174.700 -0.079 0.000 1.005 1183 T CA 0.375 62.443 62.100 -0.053 0.000 0.906 1183 T CB -0.139 68.704 68.868 -0.042 0.000 1.082 1183 T HN 0.613 nan 8.240 nan 0.000 0.531 1184 R N 1.523 121.963 120.500 -0.100 0.000 2.159 1184 R HA 0.008 4.340 4.340 -0.014 0.000 0.237 1184 R C 1.216 177.390 176.300 -0.210 0.000 1.131 1184 R CA 1.363 57.367 56.100 -0.159 0.000 0.982 1184 R CB -0.754 29.442 30.300 -0.174 0.000 0.868 1184 R HN 0.247 nan 8.270 nan 0.000 0.453 1185 N N 0.440 119.045 118.700 -0.158 0.000 2.398 1185 N HA -0.008 4.724 4.740 -0.014 0.000 0.188 1185 N C 1.909 177.348 175.510 -0.119 0.000 1.122 1185 N CA 0.935 53.888 53.050 -0.161 0.000 0.866 1185 N CB 0.262 38.685 38.487 -0.108 0.000 0.970 1185 N HN 0.465 nan 8.380 nan 0.000 0.462 1186 R N 0.181 120.624 120.500 -0.095 0.000 2.189 1186 R HA 0.099 4.431 4.340 -0.014 0.000 0.218 1186 R C 0.998 177.265 176.300 -0.056 0.000 1.074 1186 R CA 0.826 56.889 56.100 -0.061 0.000 0.991 1186 R CB -1.101 29.173 30.300 -0.044 0.000 0.883 1186 R HN 0.280 nan 8.270 nan 0.000 0.457 1187 C N -0.081 119.169 119.300 -0.083 0.000 2.789 1187 C HA 0.353 4.805 4.460 -0.014 0.000 0.367 1187 C C 1.075 175.997 174.990 -0.114 0.000 1.062 1187 C CA -0.766 58.222 59.018 -0.050 0.000 1.297 1187 C CB 0.929 28.678 27.740 0.015 0.000 1.794 1187 C HN 0.702 nan 8.230 nan 0.000 0.474 1188 Q N 2.114 121.810 119.800 -0.174 0.000 2.119 1188 Q HA -0.165 4.167 4.340 -0.014 0.000 0.201 1188 Q C 1.304 177.214 176.000 -0.149 0.000 0.972 1188 Q CA 1.884 57.466 55.803 -0.367 0.000 0.847 1188 Q CB 0.031 28.259 28.738 -0.851 0.000 0.903 1188 Q HN 0.948 nan 8.270 nan 0.000 0.433 1189 Y N 0.654 120.934 120.300 -0.033 0.000 2.097 1189 Y HA -0.339 4.202 4.550 -0.015 0.000 0.282 1189 Y C 2.236 178.224 175.900 0.147 0.000 1.152 1189 Y CA 1.569 59.778 58.100 0.181 0.000 1.136 1189 Y CB -0.494 38.065 38.460 0.164 0.000 0.975 1189 Y HN 0.119 nan 8.280 nan 0.000 0.498 1190 C N 0.377 119.764 119.300 0.145 0.000 2.450 1190 C HA -0.062 4.389 4.460 -0.014 0.000 0.279 1190 C C 2.799 177.771 174.990 -0.030 0.000 1.335 1190 C CA 1.048 60.090 59.018 0.041 0.000 1.749 1190 C CB -1.269 26.532 27.740 0.102 0.000 1.963 1190 C HN 0.551 nan 8.230 nan 0.000 0.501 1191 R N 0.431 120.886 120.500 -0.075 0.000 2.073 1191 R HA -0.137 4.195 4.340 -0.014 0.000 0.234 1191 R C 2.117 178.453 176.300 0.061 0.000 1.134 1191 R CA 1.403 57.417 56.100 -0.144 0.000 0.952 1191 R CB -0.437 29.536 30.300 -0.545 0.000 0.850 1191 R HN 0.416 nan 8.270 nan 0.000 0.433 1192 L N 1.402 122.771 121.223 0.243 0.000 2.017 1192 L HA -0.188 4.143 4.340 -0.014 0.000 0.208 1192 L C 2.454 179.400 176.870 0.127 0.000 1.073 1192 L CA 1.867 56.889 54.840 0.304 0.000 0.745 1192 L CB -0.784 41.479 42.059 0.340 0.000 0.894 1192 L HN 0.270 nan 8.230 nan 0.000 0.432 1193 Q N -0.394 119.430 119.800 0.039 0.000 2.112 1193 Q HA -0.331 4.001 4.340 -0.014 0.000 0.206 1193 Q C 2.332 178.392 176.000 0.101 0.000 0.987 1193 Q CA 2.456 58.288 55.803 0.049 0.000 0.858 1193 Q CB -0.151 28.477 28.738 -0.184 0.000 0.905 1193 Q HN 0.543 nan 8.270 nan 0.000 0.420 1194 K N -0.557 119.869 120.400 0.045 0.000 2.148 1194 K HA -0.113 4.199 4.320 -0.014 0.000 0.204 1194 K C 2.029 178.652 176.600 0.039 0.000 1.050 1194 K CA 1.298 57.608 56.287 0.038 0.000 0.942 1194 K CB -0.174 32.330 32.500 0.006 0.000 0.724 1194 K HN 0.293 nan 8.250 nan 0.000 0.446 1195 C N 0.370 119.678 119.300 0.014 0.000 2.413 1195 C HA -0.106 4.345 4.460 -0.014 0.000 0.276 1195 C C 2.252 177.171 174.990 -0.118 0.000 1.236 1195 C CA 0.597 59.558 59.018 -0.096 0.000 1.735 1195 C CB -1.046 26.626 27.740 -0.114 0.000 2.031 1195 C HN 0.459 nan 8.230 nan 0.000 0.474 1196 F N 1.379 121.377 119.950 0.080 0.000 2.113 1196 F HA -0.010 4.502 4.527 -0.024 0.000 0.297 1196 F C 2.690 178.510 175.800 0.034 0.000 1.103 1196 F CA 1.764 59.805 58.000 0.069 0.000 1.248 1196 F CB -1.364 37.696 39.000 0.100 0.000 0.999 1196 F HN 0.335 nan 8.300 nan 0.000 0.475 1197 E N 0.413 120.743 120.200 0.216 0.000 2.097 1197 E HA -0.196 4.145 4.350 -0.014 0.000 0.196 1197 E C 2.082 178.732 176.600 0.082 0.000 1.000 1197 E CA 2.163 58.635 56.400 0.120 0.000 0.804 1197 E CB -1.582 28.165 29.700 0.077 0.000 0.740 1197 E HN 0.343 nan 8.360 nan 0.000 0.454 1198 V N -3.408 116.549 119.914 0.073 0.000 3.461 1198 V HA 0.533 4.645 4.120 -0.014 0.000 0.267 1198 V C 1.959 178.133 176.094 0.132 0.000 1.186 1198 V CA 0.978 63.324 62.300 0.076 0.000 1.154 1198 V CB -0.334 31.550 31.823 0.103 0.000 0.802 1198 V HN 1.275 nan 8.190 nan 0.000 0.474 1199 G N -0.495 108.367 108.800 0.104 0.000 2.148 1199 G HA2 -0.184 3.767 3.960 -0.014 0.000 0.157 1199 G HA3 -0.184 3.767 3.960 -0.014 0.000 0.157 1199 G C -0.125 174.803 174.900 0.046 0.000 1.012 1199 G CA -0.018 45.145 45.100 0.106 0.000 0.677 1199 G HN 0.392 nan 8.290 nan 0.000 0.506 1200 M N 1.409 120.961 119.600 -0.079 0.000 2.238 1200 M HA 0.388 4.860 4.480 -0.014 0.000 0.347 1200 M C 0.801 177.049 176.300 -0.087 0.000 1.173 1200 M CA 0.405 55.519 55.300 -0.311 0.000 1.147 1200 M CB 1.239 33.238 32.600 -1.003 0.000 1.547 1200 M HN 0.236 nan 8.290 nan 0.000 0.455 1201 S N 2.311 118.031 115.700 0.034 0.000 2.448 1201 S HA 0.240 4.701 4.470 -0.014 0.000 0.320 1201 S C 0.788 175.643 174.600 0.424 0.000 1.071 1201 S CA -0.921 57.433 58.200 0.257 0.000 1.113 1201 S CB 0.670 63.989 63.200 0.200 0.000 0.972 1201 S HN 0.759 nan 8.310 nan 0.000 0.465 1202 K N 3.239 123.963 120.400 0.540 0.000 2.362 1202 K HA 0.028 4.340 4.320 -0.014 0.000 0.200 1202 K C 0.801 177.537 176.600 0.227 0.000 1.046 1202 K CA 1.302 57.829 56.287 0.400 0.000 0.952 1202 K CB -0.063 32.651 32.500 0.357 0.000 0.753 1202 K HN 0.472 nan 8.250 nan 0.000 0.466 1203 E N 0.803 121.131 120.200 0.213 0.000 2.478 1203 E HA 0.015 4.356 4.350 -0.014 0.000 0.198 1203 E C 0.821 177.522 176.600 0.169 0.000 1.046 1203 E CA 0.579 57.069 56.400 0.150 0.000 0.870 1203 E CB 0.318 30.090 29.700 0.121 0.000 0.818 1203 E HN 0.279 nan 8.360 nan 0.000 0.527 1204 S N -0.351 115.498 115.700 0.249 0.000 2.556 1204 S HA 0.098 4.559 4.470 -0.014 0.000 0.216 1204 S C 0.353 175.166 174.600 0.356 0.000 0.970 1204 S CA -0.217 58.154 58.200 0.285 0.000 0.912 1204 S CB 0.586 63.988 63.200 0.336 0.000 0.790 1204 S HN -0.039 nan 8.310 nan 0.000 0.504 1205 V N 3.938 124.015 119.914 0.271 0.000 2.389 1205 V HA 0.231 4.342 4.120 -0.014 0.000 0.264 1205 V C 0.475 176.634 176.094 0.109 0.000 1.049 1205 V CA -0.404 61.999 62.300 0.171 0.000 0.932 1205 V CB 0.101 31.916 31.823 -0.013 0.000 1.011 1205 V HN 0.310 nan 8.190 nan 0.000 0.475 1206 R N 3.729 124.296 120.500 0.111 0.000 2.490 1206 R HA 0.228 4.560 4.340 -0.014 0.000 0.280 1206 R C 0.192 176.516 176.300 0.039 0.000 1.077 1206 R CA -0.651 55.492 56.100 0.071 0.000 1.065 1206 R CB 0.327 30.669 30.300 0.070 0.000 1.003 1206 R HN 0.591 nan 8.270 nan 0.000 0.470 1207 N N 1.478 120.196 118.700 0.028 0.000 2.344 1207 N HA -0.032 4.699 4.740 -0.014 0.000 0.236 1207 N C 0.278 175.795 175.510 0.011 0.000 1.279 1207 N CA 0.678 53.736 53.050 0.013 0.000 0.882 1207 N CB 0.096 38.590 38.487 0.012 0.000 1.110 1207 N HN 0.704 nan 8.380 nan 0.000 0.436 1208 D N 0.000 120.401 120.400 0.002 0.000 6.856 1208 D HA 0.000 4.631 4.640 -0.014 0.000 0.175 1208 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1208 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 1208 D HN 0.000 nan 8.370 nan 0.000 0.683