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 2e1e_1_A DATA FIRST_RESID 1142 DATA SEQUENCE QPVISAQEQE TQIVLYGKLV EARQKHANKM DVPPAILATN KILVDMAKMR DATA SEQUENCE PTTVENVKRI DGVSEGKAAM LAPLLEVIKH FCQTNSVQTD LFSS 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 1142 Q HA 0.000 nan 4.340 nan 0.000 0.214 1142 Q C 0.000 175.995 176.000 -0.009 0.000 1.003 1142 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 1142 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 1143 P HA 0.158 nan 4.420 nan 0.000 0.274 1143 P C 0.317 177.611 177.300 -0.011 0.000 1.231 1143 P CA 0.167 63.261 63.100 -0.010 0.000 0.790 1143 P CB 1.612 33.306 31.700 -0.009 0.000 0.951 1144 V N 1.098 121.005 119.914 -0.013 0.000 3.048 1144 V HA 0.148 4.268 4.120 0.001 0.000 0.241 1144 V C 0.949 177.035 176.094 -0.014 0.000 1.129 1144 V CA 0.308 62.600 62.300 -0.013 0.000 1.128 1144 V CB -0.572 31.242 31.823 -0.016 0.000 0.849 1144 V HN 0.523 nan 8.190 nan 0.000 0.475 1145 I N 1.161 121.722 120.570 -0.015 0.000 2.783 1145 I HA 0.710 4.881 4.170 0.001 0.000 0.312 1145 I C 0.548 176.660 176.117 -0.009 0.000 0.988 1145 I CA -0.222 61.070 61.300 -0.013 0.000 1.182 1145 I CB 1.579 39.569 38.000 -0.016 0.000 1.368 1145 I HN 0.268 nan 8.210 nan 0.000 0.511 1146 S N 2.997 118.694 115.700 -0.006 0.000 2.614 1146 S HA 0.448 4.919 4.470 0.001 0.000 0.265 1146 S C 1.156 175.756 174.600 -0.001 0.000 1.303 1146 S CA -0.180 58.018 58.200 -0.003 0.000 1.000 1146 S CB 1.475 64.674 63.200 -0.001 0.000 0.935 1146 S HN 0.955 nan 8.310 nan 0.000 0.551 1147 A N 0.832 123.652 122.820 0.000 0.000 1.933 1147 A HA -0.095 4.226 4.320 0.001 0.000 0.218 1147 A C 2.310 179.898 177.584 0.008 0.000 1.175 1147 A CA 1.282 53.321 52.037 0.002 0.000 0.628 1147 A CB -0.938 18.063 19.000 0.002 0.000 0.814 1147 A HN 0.772 nan 8.150 nan 0.000 0.444 1148 Q N -0.491 119.314 119.800 0.009 0.000 2.084 1148 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 1148 Q C 2.003 178.019 176.000 0.027 0.000 0.978 1148 Q CA 1.932 57.746 55.803 0.017 0.000 0.844 1148 Q CB -0.371 28.375 28.738 0.012 0.000 0.898 1148 Q HN 0.810 nan 8.270 nan 0.000 0.426 1149 E N 0.812 121.023 120.200 0.019 0.000 2.058 1149 E HA -0.232 4.119 4.350 0.001 0.000 0.194 1149 E C 1.921 178.533 176.600 0.022 0.000 0.997 1149 E CA 1.922 58.335 56.400 0.022 0.000 0.801 1149 E CB -0.232 29.473 29.700 0.008 0.000 0.746 1149 E HN 0.386 nan 8.360 nan 0.000 0.450 1150 Q N 0.109 119.915 119.800 0.010 0.000 2.061 1150 Q HA -0.282 4.058 4.340 0.001 0.000 0.204 1150 Q C 2.241 178.250 176.000 0.014 0.000 0.984 1150 Q CA 2.130 57.935 55.803 0.003 0.000 0.846 1150 Q CB -0.242 28.494 28.738 -0.004 0.000 0.902 1150 Q HN 0.476 nan 8.270 nan 0.000 0.421 1151 E N -0.885 119.331 120.200 0.027 0.000 2.038 1151 E HA -0.199 4.152 4.350 0.001 0.000 0.195 1151 E C 1.876 178.519 176.600 0.072 0.000 1.000 1151 E CA 1.903 58.329 56.400 0.043 0.000 0.803 1151 E CB -0.043 29.684 29.700 0.046 0.000 0.750 1151 E HN 0.370 nan 8.360 nan 0.000 0.448 1152 T N 0.708 115.320 114.554 0.097 0.000 2.699 1152 T HA -0.223 4.128 4.350 0.001 0.000 0.268 1152 T C 1.806 176.564 174.700 0.096 0.000 1.036 1152 T CA 1.643 63.846 62.100 0.170 0.000 1.147 1152 T CB -0.211 68.761 68.868 0.174 0.000 0.862 1152 T HN 0.286 nan 8.240 nan 0.000 0.446 1153 Q N -0.080 119.749 119.800 0.048 0.000 2.084 1153 Q HA -0.005 4.336 4.340 0.001 0.000 0.202 1153 Q C 2.386 178.397 176.000 0.019 0.000 0.978 1153 Q CA 1.164 56.976 55.803 0.015 0.000 0.844 1153 Q CB -0.295 28.441 28.738 -0.004 0.000 0.898 1153 Q HN 0.546 nan 8.270 nan 0.000 0.426 1154 I N -0.254 120.327 120.570 0.019 0.000 2.202 1154 I HA -0.238 3.932 4.170 0.001 0.000 0.242 1154 I C 2.208 178.358 176.117 0.055 0.000 1.091 1154 I CA 0.769 62.089 61.300 0.032 0.000 1.368 1154 I CB -0.268 37.740 38.000 0.015 0.000 1.058 1154 I HN 0.020 nan 8.210 nan 0.000 0.410 1155 V N 0.924 120.855 119.914 0.028 0.000 2.295 1155 V HA -0.277 3.844 4.120 0.001 0.000 0.246 1155 V C 2.374 178.362 176.094 -0.177 0.000 1.049 1155 V CA 1.671 63.971 62.300 -0.001 0.000 1.024 1155 V CB -0.433 31.460 31.823 0.118 0.000 0.648 1155 V HN 0.399 nan 8.190 nan 0.000 0.447 1156 L N -1.207 119.802 121.223 -0.357 0.000 2.046 1156 L HA -0.229 4.111 4.340 0.001 0.000 0.208 1156 L C 2.496 179.229 176.870 -0.229 0.000 1.077 1156 L CA 2.161 56.661 54.840 -0.568 0.000 0.747 1156 L CB -0.439 41.300 42.059 -0.534 0.000 0.896 1156 L HN 0.468 nan 8.230 nan 0.000 0.432 1157 Y N 0.536 120.726 120.300 -0.183 0.000 2.114 1157 Y HA -0.278 4.273 4.550 0.002 0.000 0.282 1157 Y C 2.251 178.095 175.900 -0.093 0.000 1.165 1157 Y CA 1.985 60.018 58.100 -0.111 0.000 1.148 1157 Y CB -0.744 37.672 38.460 -0.072 0.000 0.972 1157 Y HN 0.181 nan 8.280 nan 0.000 0.504 1158 G N -0.162 108.616 108.800 -0.037 0.000 2.422 1158 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 1158 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 1158 G C 1.655 176.467 174.900 -0.147 0.000 1.146 1158 G CA 1.012 46.059 45.100 -0.088 0.000 0.769 1158 G HN 0.413 nan 8.290 nan 0.000 0.547 1159 K N -0.181 120.126 120.400 -0.156 0.000 2.147 1159 K HA 0.106 4.426 4.320 0.001 0.000 0.205 1159 K C 2.404 178.911 176.600 -0.155 0.000 1.049 1159 K CA 0.573 56.777 56.287 -0.139 0.000 0.936 1159 K CB -0.193 32.210 32.500 -0.161 0.000 0.722 1159 K HN 0.286 nan 8.250 nan 0.000 0.446 1160 L N 0.327 121.418 121.223 -0.220 0.000 2.131 1160 L HA -0.119 4.222 4.340 0.001 0.000 0.206 1160 L C 2.284 179.009 176.870 -0.242 0.000 1.087 1160 L CA 0.478 55.189 54.840 -0.215 0.000 0.767 1160 L CB -0.338 41.583 42.059 -0.230 0.000 0.917 1160 L HN -0.042 nan 8.230 nan 0.000 0.441 1161 V N 0.195 119.898 119.914 -0.351 0.000 2.255 1161 V HA -0.295 3.825 4.120 0.001 0.000 0.247 1161 V C 2.439 178.447 176.094 -0.144 0.000 1.051 1161 V CA 1.919 64.050 62.300 -0.281 0.000 1.018 1161 V CB -0.433 31.204 31.823 -0.309 0.000 0.641 1161 V HN 0.472 nan 8.190 nan 0.000 0.445 1162 E N 0.112 120.243 120.200 -0.116 0.000 2.077 1162 E HA -0.199 4.151 4.350 0.001 0.000 0.193 1162 E C 2.314 178.886 176.600 -0.047 0.000 0.989 1162 E CA 1.325 57.686 56.400 -0.064 0.000 0.800 1162 E CB -0.324 29.348 29.700 -0.048 0.000 0.746 1162 E HN 0.604 nan 8.360 nan 0.000 0.452 1163 A N 1.766 124.551 122.820 -0.058 0.000 1.933 1163 A HA -0.203 4.117 4.320 0.001 0.000 0.218 1163 A C 2.135 179.713 177.584 -0.011 0.000 1.175 1163 A CA 1.472 53.489 52.037 -0.035 0.000 0.628 1163 A CB -0.464 18.505 19.000 -0.052 0.000 0.814 1163 A HN 0.089 nan 8.150 nan 0.000 0.444 1164 R N -0.792 119.685 120.500 -0.037 0.000 2.073 1164 R HA -0.219 4.121 4.340 0.001 0.000 0.234 1164 R C 2.380 178.683 176.300 0.004 0.000 1.134 1164 R CA 1.979 58.071 56.100 -0.015 0.000 0.952 1164 R CB -0.316 29.953 30.300 -0.051 0.000 0.850 1164 R HN 0.510 nan 8.270 nan 0.000 0.433 1165 Q N 0.965 120.756 119.800 -0.016 0.000 2.096 1165 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 1165 Q C 1.915 177.917 176.000 0.003 0.000 0.982 1165 Q CA 2.085 57.882 55.803 -0.010 0.000 0.850 1165 Q CB -0.079 28.647 28.738 -0.019 0.000 0.901 1165 Q HN 0.273 nan 8.270 nan 0.000 0.422 1166 K N -1.157 119.252 120.400 0.015 0.000 2.002 1166 K HA -0.229 4.092 4.320 0.001 0.000 0.209 1166 K C 2.221 178.857 176.600 0.060 0.000 1.048 1166 K CA 1.639 57.944 56.287 0.031 0.000 0.930 1166 K CB -0.377 32.143 32.500 0.034 0.000 0.714 1166 K HN 0.452 nan 8.250 nan 0.000 0.438 1167 H N -0.722 118.334 119.070 -0.023 0.000 2.403 1167 H HA 0.025 4.581 4.556 -0.000 0.000 0.298 1167 H C 1.830 177.148 175.328 -0.016 0.000 1.059 1167 H CA 1.028 57.065 56.048 -0.018 0.000 1.363 1167 H CB 0.244 29.995 29.762 -0.018 0.000 1.410 1167 H HN 0.363 nan 8.280 nan 0.000 0.528 1168 A N 1.096 123.924 122.820 0.013 0.000 1.940 1168 A HA -0.230 4.091 4.320 0.001 0.000 0.219 1168 A C 2.192 179.733 177.584 -0.072 0.000 1.176 1168 A CA 1.758 53.775 52.037 -0.034 0.000 0.631 1168 A CB -0.780 18.218 19.000 -0.003 0.000 0.814 1168 A HN 0.591 nan 8.150 nan 0.000 0.446 1169 N N -0.529 118.137 118.700 -0.057 0.000 2.025 1169 N HA -0.199 4.541 4.740 0.001 0.000 0.194 1169 N C 1.787 177.240 175.510 -0.095 0.000 1.044 1169 N CA 1.656 54.670 53.050 -0.059 0.000 0.851 1169 N CB -0.211 38.255 38.487 -0.036 0.000 1.036 1169 N HN 0.474 nan 8.380 nan 0.000 0.422 1170 K N 0.541 120.859 120.400 -0.138 0.000 2.089 1170 K HA -0.127 4.194 4.320 0.001 0.000 0.210 1170 K C 1.675 178.149 176.600 -0.211 0.000 1.048 1170 K CA 1.359 57.538 56.287 -0.180 0.000 0.926 1170 K CB -0.092 32.258 32.500 -0.250 0.000 0.714 1170 K HN 0.278 nan 8.250 nan 0.000 0.448 1171 M N 0.406 119.837 119.600 -0.281 0.000 2.561 1171 M HA -0.028 4.453 4.480 0.001 0.000 0.238 1171 M C -0.279 175.956 176.300 -0.108 0.000 1.131 1171 M CA 0.247 55.423 55.300 -0.206 0.000 1.046 1171 M CB 0.060 32.520 32.600 -0.233 0.000 1.532 1171 M HN 0.079 nan 8.290 nan 0.000 0.497 1172 D N 1.635 121.980 120.400 -0.090 0.000 2.697 1172 D HA -0.124 4.516 4.640 0.001 0.000 0.238 1172 D C -0.807 175.467 176.300 -0.043 0.000 1.152 1172 D CA 0.459 54.425 54.000 -0.055 0.000 0.666 1172 D CB -0.444 40.330 40.800 -0.043 0.000 1.037 1172 D HN 0.299 nan 8.370 nan 0.000 0.423 1173 V N -2.282 117.607 119.914 -0.043 0.000 2.823 1173 V HA 0.892 5.013 4.120 0.001 0.000 0.312 1173 V C -2.482 173.601 176.094 -0.018 0.000 1.072 1173 V CA -2.097 60.188 62.300 -0.025 0.000 0.937 1173 V CB 2.221 34.033 31.823 -0.018 0.000 1.013 1173 V HN -0.048 nan 8.190 nan 0.000 0.430 1174 P HA 0.274 nan 4.420 nan 0.000 0.266 1174 P C -2.252 175.046 177.300 -0.003 0.000 1.195 1174 P CA -1.073 62.023 63.100 -0.007 0.000 0.768 1174 P CB 0.162 31.860 31.700 -0.003 0.000 0.838 1175 P HA -0.240 nan 4.420 nan 0.000 0.216 1175 P C 1.227 178.529 177.300 0.003 0.000 1.153 1175 P CA 1.972 65.071 63.100 -0.001 0.000 0.858 1175 P CB -0.359 31.337 31.700 -0.007 0.000 0.789 1176 A N -0.748 122.075 122.820 0.005 0.000 2.019 1176 A HA -0.159 4.161 4.320 0.001 0.000 0.219 1176 A C 2.101 179.692 177.584 0.012 0.000 1.164 1176 A CA 1.269 53.313 52.037 0.010 0.000 0.644 1176 A CB -1.360 17.647 19.000 0.012 0.000 0.805 1176 A HN 0.067 nan 8.150 nan 0.000 0.449 1177 I N -0.705 119.871 120.570 0.009 0.000 2.353 1177 I HA -0.145 4.026 4.170 0.001 0.000 0.248 1177 I C 2.368 178.494 176.117 0.014 0.000 1.119 1177 I CA 1.014 62.320 61.300 0.010 0.000 1.417 1177 I CB -1.102 36.901 38.000 0.005 0.000 1.078 1177 I HN 0.411 nan 8.210 nan 0.000 0.421 1178 L N 0.730 121.963 121.223 0.016 0.000 2.027 1178 L HA 0.103 4.444 4.340 0.001 0.000 0.206 1178 L C 0.812 177.697 176.870 0.025 0.000 1.074 1178 L CA 1.453 56.309 54.840 0.027 0.000 0.745 1178 L CB -0.278 41.804 42.059 0.040 0.000 0.898 1178 L HN 0.180 nan 8.230 nan 0.000 0.433 1179 A N -1.718 121.113 122.820 0.018 0.000 2.532 1179 A HA 0.498 4.818 4.320 0.001 0.000 0.296 1179 A C -0.296 177.299 177.584 0.019 0.000 1.058 1179 A CA -0.024 52.024 52.037 0.018 0.000 0.729 1179 A CB 0.292 19.299 19.000 0.012 0.000 1.285 1179 A HN 0.106 nan 8.150 nan 0.000 0.396 1180 T N 0.500 115.071 114.554 0.028 0.000 2.813 1180 T HA 0.153 4.504 4.350 0.001 0.000 0.297 1180 T C 1.347 176.081 174.700 0.057 0.000 1.036 1180 T CA 0.127 62.249 62.100 0.036 0.000 1.044 1180 T CB 0.118 69.007 68.868 0.036 0.000 0.993 1180 T HN 0.569 nan 8.240 nan 0.000 0.535 1181 N N 1.721 120.469 118.700 0.080 0.000 2.149 1181 N HA -0.089 4.652 4.740 0.001 0.000 0.188 1181 N C 1.773 177.382 175.510 0.165 0.000 1.019 1181 N CA 1.107 54.252 53.050 0.158 0.000 0.857 1181 N CB -0.334 38.255 38.487 0.168 0.000 0.997 1181 N HN 0.639 nan 8.380 nan 0.000 0.426 1182 K N 0.978 121.432 120.400 0.090 0.000 2.063 1182 K HA -0.061 4.259 4.320 0.001 0.000 0.208 1182 K C 1.978 178.621 176.600 0.071 0.000 1.048 1182 K CA 0.998 57.323 56.287 0.063 0.000 0.928 1182 K CB -0.165 32.358 32.500 0.038 0.000 0.713 1182 K HN 0.103 nan 8.250 nan 0.000 0.442 1183 I N 0.849 121.461 120.570 0.069 0.000 2.315 1183 I HA -0.266 3.905 4.170 0.001 0.000 0.248 1183 I C 2.042 178.208 176.117 0.081 0.000 1.117 1183 I CA 0.512 61.850 61.300 0.065 0.000 1.404 1183 I CB -0.091 37.938 38.000 0.049 0.000 1.071 1183 I HN 0.169 nan 8.210 nan 0.000 0.419 1184 L N -0.069 121.218 121.223 0.106 0.000 2.056 1184 L HA -0.152 4.188 4.340 0.001 0.000 0.207 1184 L C 2.443 179.460 176.870 0.245 0.000 1.078 1184 L CA 1.516 56.430 54.840 0.123 0.000 0.749 1184 L CB -0.750 41.337 42.059 0.046 0.000 0.901 1184 L HN 0.012 nan 8.230 nan 0.000 0.433 1185 V N -0.302 119.777 119.914 0.274 0.000 2.255 1185 V HA -0.332 3.788 4.120 0.001 0.000 0.247 1185 V C 2.239 178.373 176.094 0.066 0.000 1.051 1185 V CA 1.983 64.359 62.300 0.126 0.000 1.018 1185 V CB -0.579 31.236 31.823 -0.013 0.000 0.641 1185 V HN 0.413 nan 8.190 nan 0.000 0.445 1186 D N -0.461 119.973 120.400 0.056 0.000 2.123 1186 D HA -0.173 4.467 4.640 0.001 0.000 0.196 1186 D C 2.178 178.498 176.300 0.034 0.000 0.992 1186 D CA 1.462 55.481 54.000 0.032 0.000 0.833 1186 D CB -0.275 40.553 40.800 0.047 0.000 0.954 1186 D HN 0.378 nan 8.370 nan 0.000 0.455 1187 M N 0.207 119.845 119.600 0.064 0.000 2.213 1187 M HA -0.103 4.377 4.480 0.001 0.000 0.263 1187 M C 2.142 178.464 176.300 0.038 0.000 1.062 1187 M CA 1.168 56.505 55.300 0.062 0.000 1.105 1187 M CB -0.048 32.585 32.600 0.055 0.000 1.385 1187 M HN -0.031 nan 8.290 nan 0.000 0.417 1188 A N 0.244 123.093 122.820 0.049 0.000 2.016 1188 A HA -0.078 4.243 4.320 0.001 0.000 0.217 1188 A C 2.093 179.678 177.584 0.002 0.000 1.162 1188 A CA 1.154 53.210 52.037 0.031 0.000 0.662 1188 A CB -0.213 18.842 19.000 0.092 0.000 0.812 1188 A HN 0.399 nan 8.150 nan 0.000 0.450 1189 K N -1.149 119.240 120.400 -0.019 0.000 2.067 1189 K HA 0.166 4.486 4.320 0.001 0.000 0.203 1189 K C 1.726 178.263 176.600 -0.104 0.000 1.048 1189 K CA 1.311 57.566 56.287 -0.054 0.000 0.954 1189 K CB -0.120 32.342 32.500 -0.064 0.000 0.737 1189 K HN 0.421 nan 8.250 nan 0.000 0.444 1190 M N -0.150 119.357 119.600 -0.154 0.000 2.516 1190 M HA 0.103 4.584 4.480 0.001 0.000 0.259 1190 M C -0.249 175.930 176.300 -0.203 0.000 1.146 1190 M CA 0.158 55.249 55.300 -0.348 0.000 1.122 1190 M CB 0.477 32.697 32.600 -0.633 0.000 1.341 1190 M HN -0.100 nan 8.290 nan 0.000 0.478 1191 R N 0.208 120.691 120.500 -0.028 0.000 3.205 1191 R HA -0.114 4.226 4.340 0.001 0.000 0.249 1191 R C -2.624 173.774 176.300 0.162 0.000 0.937 1191 R CA 0.028 56.166 56.100 0.062 0.000 0.641 1191 R CB -1.825 28.508 30.300 0.055 0.000 1.114 1191 R HN 0.234 nan 8.270 nan 0.000 0.451 1192 P HA 0.007 nan 4.420 nan 0.000 0.271 1192 P C 0.414 177.803 177.300 0.149 0.000 1.216 1192 P CA 0.262 63.544 63.100 0.304 0.000 0.776 1192 P CB 1.195 33.055 31.700 0.266 0.000 0.881 1193 T N -2.461 112.161 114.554 0.113 0.000 3.040 1193 T HA 0.183 4.533 4.350 0.001 0.000 0.266 1193 T C 0.551 175.274 174.700 0.039 0.000 1.005 1193 T CA -0.034 62.109 62.100 0.072 0.000 0.906 1193 T CB -0.469 68.441 68.868 0.071 0.000 1.082 1193 T HN 0.565 nan 8.240 nan 0.000 0.531 1194 T N -1.857 112.710 114.554 0.022 0.000 2.906 1194 T HA 0.608 4.958 4.350 0.001 0.000 0.295 1194 T C 1.083 175.766 174.700 -0.028 0.000 1.075 1194 T CA -0.554 61.541 62.100 -0.008 0.000 1.005 1194 T CB 1.747 70.601 68.868 -0.024 0.000 1.136 1194 T HN -0.207 nan 8.240 nan 0.000 0.498 1195 V N 1.340 121.236 119.914 -0.031 0.000 2.332 1195 V HA -0.129 3.991 4.120 0.001 0.000 0.248 1195 V C 2.766 178.823 176.094 -0.063 0.000 1.055 1195 V CA 1.910 64.188 62.300 -0.037 0.000 1.038 1195 V CB -0.723 31.083 31.823 -0.027 0.000 0.651 1195 V HN 0.878 nan 8.190 nan 0.000 0.450 1196 E N 0.166 120.319 120.200 -0.077 0.000 2.077 1196 E HA -0.173 4.177 4.350 0.001 0.000 0.193 1196 E C 2.087 178.567 176.600 -0.200 0.000 0.989 1196 E CA 1.114 57.447 56.400 -0.110 0.000 0.800 1196 E CB -0.509 29.134 29.700 -0.094 0.000 0.746 1196 E HN 0.578 nan 8.360 nan 0.000 0.452 1197 N N 0.731 119.283 118.700 -0.248 0.000 2.188 1197 N HA -0.109 4.631 4.740 0.001 0.000 0.184 1197 N C 1.894 177.144 175.510 -0.433 0.000 1.018 1197 N CA 0.531 53.270 53.050 -0.519 0.000 0.858 1197 N CB -0.368 37.870 38.487 -0.415 0.000 0.989 1197 N HN -0.000 nan 8.380 nan 0.000 0.426 1198 V N 1.176 121.005 119.914 -0.142 0.000 2.970 1198 V HA -0.082 4.039 4.120 0.001 0.000 0.260 1198 V C 1.648 177.724 176.094 -0.031 0.000 1.100 1198 V CA 1.358 63.647 62.300 -0.018 0.000 1.122 1198 V CB -0.249 31.585 31.823 0.018 0.000 0.721 1198 V HN 0.202 nan 8.190 nan 0.000 0.483 1199 K N -0.458 119.893 120.400 -0.081 0.000 2.432 1199 K HA 0.028 4.349 4.320 0.001 0.000 0.196 1199 K C 1.959 178.521 176.600 -0.063 0.000 1.038 1199 K CA 0.546 56.798 56.287 -0.058 0.000 0.986 1199 K CB -0.020 32.442 32.500 -0.063 0.000 0.782 1199 K HN 0.412 nan 8.250 nan 0.000 0.485 1200 R N 0.248 120.672 120.500 -0.126 0.000 2.310 1200 R HA 0.158 4.498 4.340 0.001 0.000 0.202 1200 R C 0.145 176.499 176.300 0.089 0.000 0.933 1200 R CA 0.163 56.213 56.100 -0.083 0.000 1.054 1200 R CB 0.143 30.262 30.300 -0.301 0.000 0.985 1200 R HN 0.083 nan 8.270 nan 0.000 0.489 1201 I N 2.184 122.820 120.570 0.108 0.000 2.395 1201 I HA 0.022 4.192 4.170 0.001 0.000 0.289 1201 I C -0.457 175.707 176.117 0.078 0.000 1.023 1201 I CA -0.670 60.715 61.300 0.142 0.000 1.350 1201 I CB 1.158 39.250 38.000 0.153 0.000 1.409 1201 I HN -0.010 nan 8.210 nan 0.000 0.507 1202 D N 5.670 126.113 120.400 0.072 0.000 2.581 1202 D HA 0.233 4.873 4.640 0.001 0.000 0.238 1202 D C 1.089 177.413 176.300 0.040 0.000 1.145 1202 D CA 1.261 55.289 54.000 0.048 0.000 0.866 1202 D CB 0.332 41.158 40.800 0.042 0.000 1.151 1202 D HN 0.870 nan 8.370 nan 0.000 0.500 1203 G N 1.015 109.833 108.800 0.030 0.000 2.195 1203 G HA2 -0.243 3.717 3.960 0.001 0.000 0.246 1203 G HA3 -0.243 3.717 3.960 0.001 0.000 0.246 1203 G C 0.186 175.101 174.900 0.024 0.000 0.984 1203 G CA -0.035 45.081 45.100 0.026 0.000 0.633 1203 G HN 0.546 nan 8.290 nan 0.000 0.525 1204 V N 2.750 122.679 119.914 0.025 0.000 2.350 1204 V HA 0.635 4.755 4.120 0.001 0.000 0.276 1204 V C 0.980 177.080 176.094 0.010 0.000 1.028 1204 V CA 0.006 62.318 62.300 0.020 0.000 0.860 1204 V CB 1.159 32.996 31.823 0.024 0.000 0.990 1204 V HN 0.852 nan 8.190 nan 0.000 0.453 1205 S N 3.236 118.940 115.700 0.008 0.000 2.686 1205 S HA 0.303 4.773 4.470 0.001 0.000 0.270 1205 S C 1.038 175.637 174.600 -0.002 0.000 1.194 1205 S CA -0.205 57.996 58.200 0.003 0.000 0.990 1205 S CB 1.327 64.529 63.200 0.005 0.000 1.029 1205 S HN 0.748 nan 8.310 nan 0.000 0.560 1206 E N 0.567 120.764 120.200 -0.005 0.000 2.072 1206 E HA -0.081 4.270 4.350 0.001 0.000 0.191 1206 E C 1.988 178.586 176.600 -0.003 0.000 0.985 1206 E CA 1.181 57.576 56.400 -0.008 0.000 0.801 1206 E CB -0.943 28.752 29.700 -0.009 0.000 0.750 1206 E HN 0.882 nan 8.360 nan 0.000 0.452 1207 G N 1.140 109.941 108.800 0.002 0.000 2.422 1207 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 1207 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 1207 G C 1.612 176.519 174.900 0.011 0.000 1.140 1207 G CA 0.652 45.755 45.100 0.006 0.000 0.775 1207 G HN 0.176 nan 8.290 nan 0.000 0.545 1208 K N 0.442 120.848 120.400 0.011 0.000 2.097 1208 K HA 0.094 4.415 4.320 0.001 0.000 0.205 1208 K C 2.804 179.411 176.600 0.013 0.000 1.050 1208 K CA 0.967 57.264 56.287 0.015 0.000 0.938 1208 K CB -0.220 32.289 32.500 0.015 0.000 0.718 1208 K HN 0.201 nan 8.250 nan 0.000 0.442 1209 A N 1.179 124.002 122.820 0.005 0.000 1.908 1209 A HA -0.166 4.154 4.320 0.001 0.000 0.218 1209 A C 2.307 179.889 177.584 -0.003 0.000 1.181 1209 A CA 1.987 54.023 52.037 -0.002 0.000 0.627 1209 A CB -0.809 18.185 19.000 -0.011 0.000 0.818 1209 A HN 0.454 nan 8.150 nan 0.000 0.445 1210 A N -0.606 122.214 122.820 0.001 0.000 1.933 1210 A HA -0.112 4.208 4.320 0.001 0.000 0.218 1210 A C 2.195 179.787 177.584 0.013 0.000 1.175 1210 A CA 1.788 53.828 52.037 0.004 0.000 0.628 1210 A CB -0.547 18.459 19.000 0.010 0.000 0.814 1210 A HN 0.558 nan 8.150 nan 0.000 0.444 1211 M N -0.928 118.690 119.600 0.030 0.000 2.394 1211 M HA 0.075 4.556 4.480 0.001 0.000 0.264 1211 M C 1.141 177.458 176.300 0.029 0.000 1.073 1211 M CA 0.886 56.227 55.300 0.068 0.000 1.111 1211 M CB -0.160 32.485 32.600 0.074 0.000 1.401 1211 M HN 0.273 nan 8.290 nan 0.000 0.448 1212 L N -0.525 120.693 121.223 -0.008 0.000 2.628 1212 L HA 0.216 4.556 4.340 0.001 0.000 0.229 1212 L C 2.408 179.234 176.870 -0.074 0.000 1.137 1212 L CA -0.406 54.414 54.840 -0.033 0.000 0.909 1212 L CB -0.436 41.619 42.059 -0.007 0.000 1.137 1212 L HN 0.197 nan 8.230 nan 0.000 0.470 1213 A N 1.598 124.363 122.820 -0.093 0.000 1.883 1213 A HA -0.111 4.209 4.320 0.001 0.000 0.217 1213 A C -0.062 177.449 177.584 -0.123 0.000 1.186 1213 A CA 1.571 53.554 52.037 -0.090 0.000 0.624 1213 A CB -1.601 17.355 19.000 -0.072 0.000 0.822 1213 A HN 0.276 nan 8.150 nan 0.000 0.444 1214 P HA -0.123 nan 4.420 nan 0.000 0.218 1214 P C 1.300 178.528 177.300 -0.120 0.000 1.148 1214 P CA 0.832 63.809 63.100 -0.205 0.000 0.822 1214 P CB -0.148 31.326 31.700 -0.376 0.000 0.784 1215 L N -1.346 119.810 121.223 -0.111 0.000 2.093 1215 L HA -0.125 4.216 4.340 0.001 0.000 0.208 1215 L C 2.484 179.339 176.870 -0.026 0.000 1.085 1215 L CA 1.356 56.160 54.840 -0.060 0.000 0.755 1215 L CB -1.593 40.435 42.059 -0.052 0.000 0.904 1215 L HN -0.117 nan 8.230 nan 0.000 0.435 1216 L N -0.759 120.452 121.223 -0.020 0.000 2.131 1216 L HA -0.202 4.139 4.340 0.001 0.000 0.210 1216 L C 2.545 179.430 176.870 0.025 0.000 1.092 1216 L CA 1.445 56.291 54.840 0.010 0.000 0.759 1216 L CB -0.866 41.196 42.059 0.005 0.000 0.903 1216 L HN 0.265 nan 8.230 nan 0.000 0.435 1217 E N -0.823 119.381 120.200 0.006 0.000 2.072 1217 E HA -0.136 4.214 4.350 0.001 0.000 0.191 1217 E C 2.301 178.941 176.600 0.066 0.000 0.985 1217 E CA 0.944 57.359 56.400 0.025 0.000 0.801 1217 E CB -0.144 29.550 29.700 -0.011 0.000 0.750 1217 E HN 0.197 nan 8.360 nan 0.000 0.452 1218 V N 0.697 120.636 119.914 0.042 0.000 2.332 1218 V HA -0.282 3.838 4.120 0.001 0.000 0.248 1218 V C 2.278 178.453 176.094 0.135 0.000 1.055 1218 V CA 1.816 64.162 62.300 0.076 0.000 1.038 1218 V CB -0.438 31.392 31.823 0.011 0.000 0.651 1218 V HN 0.304 nan 8.190 nan 0.000 0.450 1219 I N 0.500 121.124 120.570 0.090 0.000 2.142 1219 I HA -0.306 3.865 4.170 0.001 0.000 0.240 1219 I C 2.670 178.891 176.117 0.173 0.000 1.078 1219 I CA 2.285 63.654 61.300 0.116 0.000 1.343 1219 I CB -0.519 37.528 38.000 0.077 0.000 1.046 1219 I HN 0.422 nan 8.210 nan 0.000 0.405 1220 K N 0.223 120.703 120.400 0.134 0.000 2.097 1220 K HA -0.281 4.039 4.320 0.001 0.000 0.206 1220 K C 2.115 178.793 176.600 0.130 0.000 1.049 1220 K CA 2.040 58.397 56.287 0.117 0.000 0.933 1220 K CB -0.650 31.903 32.500 0.087 0.000 0.717 1220 K HN 0.350 nan 8.250 nan 0.000 0.442 1221 H N 0.135 119.254 119.070 0.082 0.000 2.326 1221 H HA -0.106 4.450 4.556 0.001 0.000 0.301 1221 H C 1.814 177.196 175.328 0.090 0.000 1.081 1221 H CA 1.949 58.039 56.048 0.070 0.000 1.334 1221 H CB -0.260 29.540 29.762 0.063 0.000 1.385 1221 H HN 0.308 nan 8.280 nan 0.000 0.504 1222 F N 0.283 120.242 119.950 0.014 0.000 2.126 1222 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 1222 F C 2.202 177.960 175.800 -0.070 0.000 1.096 1222 F CA 1.679 59.660 58.000 -0.030 0.000 1.255 1222 F CB -0.755 38.265 39.000 0.033 0.000 0.997 1222 F HN 0.287 nan 8.300 nan 0.000 0.479 1223 C N 0.245 119.589 119.300 0.074 0.000 2.446 1223 C HA -0.099 4.362 4.460 0.001 0.000 0.279 1223 C C 2.703 177.618 174.990 -0.126 0.000 1.366 1223 C CA 0.601 59.607 59.018 -0.020 0.000 1.763 1223 C CB -0.982 26.820 27.740 0.104 0.000 1.929 1223 C HN 0.557 nan 8.230 nan 0.000 0.509 1224 Q N 0.824 120.540 119.800 -0.139 0.000 2.049 1224 Q HA -0.116 4.225 4.340 0.001 0.000 0.198 1224 Q C 2.245 178.110 176.000 -0.226 0.000 0.971 1224 Q CA 1.940 57.650 55.803 -0.154 0.000 0.833 1224 Q CB -0.502 28.155 28.738 -0.136 0.000 0.896 1224 Q HN 0.614 nan 8.270 nan 0.000 0.434 1225 T N 1.584 115.926 114.554 -0.352 0.000 2.708 1225 T HA -0.051 4.299 4.350 0.001 0.000 0.266 1225 T C 1.085 175.610 174.700 -0.293 0.000 1.037 1225 T CA 0.799 62.696 62.100 -0.338 0.000 1.146 1225 T CB -0.087 68.534 68.868 -0.412 0.000 0.865 1225 T HN 0.260 nan 8.240 nan 0.000 0.435 1226 N N 1.097 119.555 118.700 -0.404 0.000 2.431 1226 N HA 0.264 5.005 4.740 0.001 0.000 0.289 1226 N C -0.434 174.942 175.510 -0.222 0.000 1.277 1226 N CA -0.112 52.731 53.050 -0.345 0.000 0.972 1226 N CB 0.573 38.726 38.487 -0.556 0.000 1.143 1226 N HN 0.044 nan 8.380 nan 0.000 0.578 1227 S N 0.641 116.250 115.700 -0.153 0.000 2.078 1227 S HA 0.229 4.700 4.470 0.001 0.000 0.168 1227 S C -0.393 174.170 174.600 -0.062 0.000 1.542 1227 S CA -0.629 57.514 58.200 -0.095 0.000 1.223 1227 S CB -0.023 63.135 63.200 -0.070 0.000 1.152 1227 S HN 0.410 nan 8.310 nan 0.000 0.452 1228 V N 1.608 121.488 119.914 -0.058 0.000 2.555 1228 V HA 0.535 4.655 4.120 0.001 0.000 0.302 1228 V C -0.515 175.586 176.094 0.011 0.000 1.038 1228 V CA -0.732 61.562 62.300 -0.009 0.000 0.887 1228 V CB 1.747 33.589 31.823 0.031 0.000 0.991 1228 V HN 0.568 nan 8.190 nan 0.000 0.434 1229 Q N 3.236 123.046 119.800 0.016 0.000 2.364 1229 Q HA 0.409 4.749 4.340 0.001 0.000 0.267 1229 Q C 0.352 176.373 176.000 0.035 0.000 0.999 1229 Q CA 0.442 56.257 55.803 0.020 0.000 0.886 1229 Q CB 1.113 29.858 28.738 0.011 0.000 1.243 1229 Q HN 1.015 nan 8.270 nan 0.000 0.415 1230 T N -2.204 112.377 114.554 0.045 0.000 2.927 1230 T HA 0.245 4.596 4.350 0.001 0.000 0.286 1230 T C -0.446 174.301 174.700 0.078 0.000 1.040 1230 T CA -0.915 61.225 62.100 0.065 0.000 1.010 1230 T CB 1.105 70.021 68.868 0.080 0.000 1.177 1230 T HN 0.692 nan 8.240 nan 0.000 0.546 1231 D N 0.351 120.828 120.400 0.129 0.000 2.737 1231 D HA -0.115 4.526 4.640 0.001 0.000 0.238 1231 D C -0.664 175.733 176.300 0.161 0.000 1.157 1231 D CA 0.148 54.314 54.000 0.278 0.000 0.694 1231 D CB -0.982 39.977 40.800 0.265 0.000 1.021 1231 D HN 0.358 nan 8.370 nan 0.000 0.420 1232 L N 0.935 122.072 121.223 -0.144 0.000 2.416 1232 L HA 0.227 4.567 4.340 0.001 0.000 0.243 1232 L C 0.206 176.827 176.870 -0.415 0.000 1.373 1232 L CA 0.778 55.488 54.840 -0.216 0.000 1.227 1232 L CB -0.717 41.214 42.059 -0.214 0.000 1.428 1232 L HN 0.071 nan 8.230 nan 0.000 0.425 1233 F N -1.392 118.564 119.950 0.011 0.000 2.556 1233 F HA 0.282 4.810 4.527 0.002 0.000 0.327 1233 F C 1.510 177.315 175.800 0.008 0.000 1.059 1233 F CA -0.628 57.377 58.000 0.009 0.000 0.953 1233 F CB 1.624 40.629 39.000 0.009 0.000 1.227 1233 F HN 0.150 nan 8.300 nan 0.000 0.478 1234 S N -0.332 115.490 115.700 0.203 0.000 2.603 1234 S HA -0.019 4.451 4.470 0.001 0.000 0.229 1234 S C 0.686 175.344 174.600 0.095 0.000 0.972 1234 S CA 0.006 58.272 58.200 0.110 0.000 0.935 1234 S CB -0.867 62.381 63.200 0.079 0.000 0.769 1234 S HN 0.572 nan 8.310 nan 0.000 0.536 1235 S N 0.000 115.772 115.700 0.120 0.000 2.498 1235 S HA 0.000 4.471 4.470 0.001 0.000 0.327 1235 S CA 0.000 58.242 58.200 0.069 0.000 1.107 1235 S CB 0.000 63.244 63.200 0.073 0.000 0.593 1235 S HN 0.000 nan 8.310 nan 0.000 0.517