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 2fcf_1_A DATA FIRST_RESID 1145 DATA SEQUENCE QSMQPRRVEL WREPXKSLGI SIVGGRXXXX XXXXXXXXXG IFIKHVLEDS DATA SEQUENCE PAGKNGTLKP GDRIVEVDGM DLRDASHEQA VEAIRKAGNP VVFMVQSIIS DATA SEQUENCE TRL 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 1145 Q HA 0.000 nan 4.340 nan 0.000 0.214 1145 Q C 0.000 176.006 176.000 0.009 0.000 1.003 1145 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 1145 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 1146 S N 0.913 116.619 115.700 0.010 0.000 2.558 1146 S HA 0.359 4.801 4.470 -0.047 0.000 0.288 1146 S C 0.730 175.336 174.600 0.010 0.000 1.318 1146 S CA 0.338 58.544 58.200 0.009 0.000 1.056 1146 S CB 0.047 63.252 63.200 0.009 0.000 0.853 1146 S HN 0.702 nan 8.310 nan 0.000 0.505 1147 M N 3.292 122.898 119.600 0.010 0.000 2.493 1147 M HA 0.157 4.609 4.480 -0.047 0.000 0.244 1147 M C 0.185 176.491 176.300 0.010 0.000 1.182 1147 M CA -0.148 55.159 55.300 0.011 0.000 0.981 1147 M CB 0.211 32.818 32.600 0.012 0.000 1.551 1147 M HN 0.569 nan 8.290 nan 0.000 0.476 1148 Q N 1.218 121.024 119.800 0.009 0.000 2.327 1148 Q HA 0.310 4.622 4.340 -0.047 0.000 0.254 1148 Q C -2.129 173.876 176.000 0.009 0.000 0.952 1148 Q CA -1.523 54.285 55.803 0.008 0.000 0.884 1148 Q CB 0.354 29.097 28.738 0.007 0.000 1.224 1148 Q HN 0.094 nan 8.270 nan 0.000 0.422 1149 P HA -0.001 nan 4.420 nan 0.000 0.269 1149 P C -0.625 176.683 177.300 0.014 0.000 1.217 1149 P CA 0.214 63.319 63.100 0.008 0.000 0.783 1149 P CB 0.438 32.140 31.700 0.005 0.000 0.898 1150 R N 0.648 121.160 120.500 0.019 0.000 2.711 1150 R HA 0.601 4.913 4.340 -0.047 0.000 0.284 1150 R C -0.368 175.955 176.300 0.038 0.000 0.968 1150 R CA -1.151 54.965 56.100 0.026 0.000 0.924 1150 R CB 1.686 32.001 30.300 0.025 0.000 1.162 1150 R HN 0.307 nan 8.270 nan 0.000 0.465 1151 R N 1.918 122.441 120.500 0.038 0.000 2.340 1151 R HA 0.300 4.612 4.340 -0.047 0.000 0.300 1151 R C -1.147 175.192 176.300 0.067 0.000 1.069 1151 R CA -0.343 55.785 56.100 0.047 0.000 0.984 1151 R CB 1.039 31.357 30.300 0.031 0.000 1.003 1151 R HN 0.500 nan 8.270 nan 0.000 0.459 1152 V N 4.687 124.661 119.914 0.099 0.000 2.525 1152 V HA 0.239 4.331 4.120 -0.047 0.000 0.299 1152 V C -0.725 175.448 176.094 0.132 0.000 1.034 1152 V CA -0.750 61.626 62.300 0.126 0.000 0.863 1152 V CB 1.817 33.729 31.823 0.148 0.000 0.999 1152 V HN 0.833 nan 8.190 nan 0.000 0.423 1153 E N 5.149 125.410 120.200 0.102 0.000 2.134 1153 E HA 0.583 4.905 4.350 -0.047 0.000 0.278 1153 E C -1.219 175.420 176.600 0.065 0.000 0.959 1153 E CA -0.506 55.905 56.400 0.019 0.000 0.783 1153 E CB 2.110 31.832 29.700 0.035 0.000 1.095 1153 E HN 0.498 nan 8.360 nan 0.000 0.399 1154 L N 3.166 124.374 121.223 -0.025 0.000 2.322 1154 L HA 0.429 4.741 4.340 -0.047 0.000 0.281 1154 L C -0.868 175.923 176.870 -0.131 0.000 1.014 1154 L CA -0.907 53.969 54.840 0.061 0.000 0.815 1154 L CB 0.976 43.132 42.059 0.161 0.000 1.247 1154 L HN 0.471 nan 8.230 nan 0.000 0.421 1155 W N 3.161 124.483 121.300 0.037 0.000 2.335 1155 W HA 0.459 5.084 4.660 -0.058 0.000 0.307 1155 W C 0.351 176.884 176.519 0.023 0.000 1.117 1155 W CA -0.427 56.930 57.345 0.020 0.000 1.228 1155 W CB 0.758 30.227 29.460 0.015 0.000 1.240 1155 W HN 0.302 nan 8.180 nan 0.000 0.468 1156 R N 2.332 122.919 120.500 0.146 0.000 2.643 1156 R HA 0.170 4.482 4.340 -0.047 0.000 0.270 1156 R C -0.153 176.224 176.300 0.128 0.000 1.061 1156 R CA -0.120 56.041 56.100 0.101 0.000 1.107 1156 R CB 0.670 30.995 30.300 0.042 0.000 0.999 1156 R HN 0.457 nan 8.270 nan 0.000 0.460 1157 E N 2.649 122.905 120.200 0.092 0.000 2.183 1157 E HA 0.259 4.581 4.350 -0.047 0.000 0.271 1157 E C -2.026 174.607 176.600 0.055 0.000 0.919 1157 E CA -1.937 54.508 56.400 0.076 0.000 0.781 1157 E CB 1.312 31.052 29.700 0.067 0.000 1.140 1157 E HN 0.372 nan 8.360 nan 0.000 0.402 1161 S N 0.489 116.210 115.700 0.034 0.000 2.645 1161 S HA 0.598 5.039 4.470 -0.047 0.000 0.266 1161 S C 1.333 175.963 174.600 0.049 0.000 1.258 1161 S CA -0.082 58.141 58.200 0.038 0.000 0.990 1161 S CB 1.099 64.320 63.200 0.035 0.000 0.967 1161 S HN 0.449 nan 8.310 nan 0.000 0.556 1162 L N 0.962 122.219 121.223 0.058 0.000 2.156 1162 L HA 0.188 4.500 4.340 -0.047 0.000 0.208 1162 L C 1.987 178.896 176.870 0.067 0.000 1.095 1162 L CA 0.978 55.865 54.840 0.077 0.000 0.770 1162 L CB -1.049 41.075 42.059 0.109 0.000 0.914 1162 L HN 1.169 nan 8.230 nan 0.000 0.439 1163 G N 0.765 109.595 108.800 0.051 0.000 2.138 1163 G HA2 -0.212 3.719 3.960 -0.047 0.000 0.193 1163 G HA3 -0.212 3.719 3.960 -0.047 0.000 0.193 1163 G C 0.112 175.033 174.900 0.034 0.000 0.998 1163 G CA 0.114 45.238 45.100 0.041 0.000 0.668 1163 G HN 0.392 nan 8.290 nan 0.000 0.516 1164 I N -2.035 118.551 120.570 0.027 0.000 2.603 1164 I HA 0.883 5.025 4.170 -0.047 0.000 0.300 1164 I C -0.155 175.985 176.117 0.038 0.000 1.017 1164 I CA -1.179 60.128 61.300 0.012 0.000 1.098 1164 I CB 2.333 40.295 38.000 -0.062 0.000 1.279 1164 I HN -0.043 nan 8.210 nan 0.000 0.437 1165 S N 5.965 121.705 115.700 0.068 0.000 2.475 1165 S HA 0.711 5.153 4.470 -0.047 0.000 0.298 1165 S C -0.234 174.407 174.600 0.069 0.000 1.119 1165 S CA -0.675 57.581 58.200 0.092 0.000 1.085 1165 S CB 1.462 64.760 63.200 0.164 0.000 1.028 1165 S HN 0.659 nan 8.310 nan 0.000 0.489 1166 I N 0.546 121.164 120.570 0.079 0.000 2.693 1166 I HA 0.922 5.064 4.170 -0.047 0.000 0.303 1166 I C -0.574 175.673 176.117 0.217 0.000 1.025 1166 I CA -1.206 60.145 61.300 0.086 0.000 1.086 1166 I CB 1.747 39.742 38.000 -0.007 0.000 1.268 1166 I HN 0.434 nan 8.210 nan 0.000 0.440 1167 V N 1.059 121.110 119.914 0.228 0.000 3.040 1167 V HA 1.078 5.170 4.120 -0.047 0.000 0.312 1167 V C 0.152 176.442 176.094 0.327 0.000 1.115 1167 V CA -0.024 62.440 62.300 0.274 0.000 0.998 1167 V CB 0.658 32.566 31.823 0.141 0.000 1.042 1167 V HN 1.728 nan 8.190 nan 0.000 0.433 1168 G N -0.198 108.785 108.800 0.306 0.000 2.592 1168 G HA2 0.548 4.480 3.960 -0.047 0.000 0.684 1168 G HA3 0.548 4.480 3.960 -0.047 0.000 0.684 1168 G C 0.275 175.341 174.900 0.277 0.000 1.291 1168 G CA -0.121 45.144 45.100 0.276 0.000 0.891 1168 G HN 3.139 nan 8.290 nan 0.000 0.544 1169 G N -1.846 107.062 108.800 0.181 0.000 3.199 1169 G HA2 0.672 4.604 3.960 -0.047 0.000 0.680 1169 G HA3 0.672 4.604 3.960 -0.047 0.000 0.680 1169 G C -0.342 174.620 174.900 0.103 0.000 1.197 1169 G CA 1.049 46.227 45.100 0.131 0.000 1.143 1169 G HN 2.804 nan 8.290 nan 0.000 0.492 1185 I N 0.768 121.107 120.570 -0.385 0.000 2.315 1185 I HA 0.533 4.675 4.170 -0.047 0.000 0.291 1185 I C -0.781 175.011 176.117 -0.542 0.000 1.006 1185 I CA -0.674 60.465 61.300 -0.267 0.000 1.265 1185 I CB 0.445 38.341 38.000 -0.173 0.000 1.387 1185 I HN 0.261 nan 8.210 nan 0.000 0.475 1186 F N 5.543 125.486 119.950 -0.011 0.000 2.546 1186 F HA 0.518 5.010 4.527 -0.059 0.000 0.320 1186 F C 0.528 176.297 175.800 -0.052 0.000 1.076 1186 F CA -0.794 57.185 58.000 -0.035 0.000 0.928 1186 F CB 1.591 40.575 39.000 -0.027 0.000 1.189 1186 F HN 0.180 nan 8.300 nan 0.000 0.465 1187 I N 2.755 123.380 120.570 0.091 0.000 2.452 1187 I HA 0.081 4.223 4.170 -0.047 0.000 0.287 1187 I C 0.988 177.108 176.117 0.006 0.000 1.079 1187 I CA 0.043 61.348 61.300 0.008 0.000 1.387 1187 I CB 1.290 39.259 38.000 -0.051 0.000 1.404 1187 I HN 0.657 nan 8.210 nan 0.000 0.522 1188 K N 4.846 125.228 120.400 -0.030 0.000 2.141 1188 K HA 0.144 4.436 4.320 -0.047 0.000 0.202 1188 K C -0.154 176.201 176.600 -0.408 0.000 1.045 1188 K CA 1.171 57.349 56.287 -0.181 0.000 0.971 1188 K CB 0.261 32.697 32.500 -0.106 0.000 0.795 1188 K HN 0.635 nan 8.250 nan 0.000 0.459 1189 H N -1.683 117.394 119.070 0.012 0.000 2.961 1189 H HA 0.492 5.013 4.556 -0.058 0.000 0.371 1189 H C -1.781 173.545 175.328 -0.004 0.000 1.190 1189 H CA -1.041 55.010 56.048 0.005 0.000 1.138 1189 H CB 2.333 32.100 29.762 0.009 0.000 1.816 1189 H HN -0.233 nan 8.280 nan 0.000 0.551 1190 V N 3.511 123.511 119.914 0.144 0.000 2.444 1190 V HA 0.224 4.316 4.120 -0.047 0.000 0.294 1190 V C -0.335 175.799 176.094 0.066 0.000 1.022 1190 V CA -0.729 61.615 62.300 0.072 0.000 0.850 1190 V CB 1.535 33.380 31.823 0.036 0.000 0.992 1190 V HN 0.505 nan 8.190 nan 0.000 0.426 1191 L N 3.472 124.723 121.223 0.046 0.000 2.360 1191 L HA 0.208 4.519 4.340 -0.047 0.000 0.276 1191 L C 1.669 178.557 176.870 0.029 0.000 1.121 1191 L CA -0.006 54.851 54.840 0.029 0.000 0.845 1191 L CB 1.129 43.201 42.059 0.022 0.000 1.143 1191 L HN 0.714 nan 8.230 nan 0.000 0.452 1192 E N 0.526 120.740 120.200 0.024 0.000 2.058 1192 E HA -0.211 4.111 4.350 -0.047 0.000 0.194 1192 E C 0.572 177.186 176.600 0.024 0.000 0.997 1192 E CA 1.310 57.724 56.400 0.023 0.000 0.801 1192 E CB -0.108 29.602 29.700 0.018 0.000 0.746 1192 E HN 0.653 nan 8.360 nan 0.000 0.450 1193 D N 0.648 121.061 120.400 0.021 0.000 2.564 1193 D HA 0.211 4.822 4.640 -0.047 0.000 0.226 1193 D C -0.914 175.403 176.300 0.028 0.000 1.149 1193 D CA 0.045 54.058 54.000 0.022 0.000 0.994 1193 D CB -0.427 40.383 40.800 0.017 0.000 1.029 1193 D HN 0.256 nan 8.370 nan 0.000 0.517 1194 S N 1.032 116.754 115.700 0.037 0.000 2.611 1194 S HA 0.436 4.878 4.470 -0.047 0.000 0.268 1194 S C -2.500 172.136 174.600 0.060 0.000 1.156 1194 S CA -1.011 57.217 58.200 0.046 0.000 0.817 1194 S CB 1.776 65.002 63.200 0.043 0.000 1.122 1194 S HN -0.116 nan 8.310 nan 0.000 0.466 1195 P HA -0.051 nan 4.420 nan 0.000 0.216 1195 P C 1.612 178.971 177.300 0.098 0.000 1.153 1195 P CA 2.418 65.581 63.100 0.105 0.000 0.858 1195 P CB -0.211 31.564 31.700 0.125 0.000 0.789 1196 A N -0.407 122.460 122.820 0.078 0.000 1.898 1196 A HA -0.058 4.233 4.320 -0.047 0.000 0.216 1196 A C 2.482 180.093 177.584 0.045 0.000 1.181 1196 A CA 2.021 54.091 52.037 0.055 0.000 0.620 1196 A CB -1.818 17.197 19.000 0.025 0.000 0.819 1196 A HN 0.282 nan 8.150 nan 0.000 0.442 1197 G N -0.375 108.452 108.800 0.044 0.000 2.404 1197 G HA2 -0.205 3.727 3.960 -0.047 0.000 0.215 1197 G HA3 -0.205 3.727 3.960 -0.047 0.000 0.215 1197 G C 1.676 176.600 174.900 0.040 0.000 1.174 1197 G CA 1.054 46.177 45.100 0.037 0.000 0.780 1197 G HN 0.551 nan 8.290 nan 0.000 0.537 1198 K N 0.404 120.833 120.400 0.048 0.000 2.097 1198 K HA -0.095 4.197 4.320 -0.047 0.000 0.206 1198 K C 2.345 178.977 176.600 0.054 0.000 1.049 1198 K CA 0.947 57.263 56.287 0.048 0.000 0.933 1198 K CB -0.198 32.334 32.500 0.053 0.000 0.717 1198 K HN 0.300 nan 8.250 nan 0.000 0.442 1199 N N 0.397 119.139 118.700 0.070 0.000 2.104 1199 N HA -0.202 4.509 4.740 -0.047 0.000 0.190 1199 N C 1.385 176.926 175.510 0.052 0.000 1.024 1199 N CA 2.035 55.130 53.050 0.075 0.000 0.853 1199 N CB 0.024 38.565 38.487 0.091 0.000 1.008 1199 N HN 0.324 nan 8.380 nan 0.000 0.424 1200 G N -0.970 107.855 108.800 0.041 0.000 2.199 1200 G HA2 -0.303 3.629 3.960 -0.047 0.000 0.254 1200 G HA3 -0.303 3.629 3.960 -0.047 0.000 0.254 1200 G C 0.893 175.808 174.900 0.025 0.000 0.982 1200 G CA 1.406 46.524 45.100 0.030 0.000 0.632 1200 G HN 0.678 nan 8.290 nan 0.000 0.529 1201 T N -1.512 113.058 114.554 0.027 0.000 3.023 1201 T HA 0.606 4.928 4.350 -0.047 0.000 0.253 1201 T C 0.989 175.694 174.700 0.008 0.000 1.038 1201 T CA 0.131 62.243 62.100 0.021 0.000 0.962 1201 T CB 0.261 69.145 68.868 0.028 0.000 1.018 1201 T HN 0.402 nan 8.240 nan 0.000 0.521 1202 L N 2.536 123.759 121.223 -0.000 0.000 2.312 1202 L HA 0.595 4.906 4.340 -0.047 0.000 0.281 1202 L C -0.043 176.818 176.870 -0.015 0.000 1.070 1202 L CA -0.785 54.040 54.840 -0.025 0.000 0.805 1202 L CB 1.125 43.150 42.059 -0.057 0.000 1.174 1202 L HN 0.342 nan 8.230 nan 0.000 0.434 1203 K N 2.209 122.598 120.400 -0.018 0.000 2.536 1203 K HA 0.626 4.918 4.320 -0.047 0.000 0.269 1203 K C -3.006 173.585 176.600 -0.016 0.000 0.965 1203 K CA -2.184 54.097 56.287 -0.009 0.000 0.860 1203 K CB 1.689 34.188 32.500 -0.002 0.000 1.423 1203 K HN 0.059 nan 8.250 nan 0.000 0.438 1204 P HA -0.012 nan 4.420 nan 0.000 0.264 1204 P C 0.566 177.852 177.300 -0.022 0.000 1.183 1204 P CA 1.630 64.700 63.100 -0.050 0.000 0.763 1204 P CB 0.503 32.147 31.700 -0.092 0.000 0.807 1205 G N 1.887 110.692 108.800 0.008 0.000 2.234 1205 G HA2 -0.188 3.743 3.960 -0.047 0.000 0.235 1205 G HA3 -0.188 3.743 3.960 -0.047 0.000 0.235 1205 G C -0.033 174.972 174.900 0.175 0.000 0.997 1205 G CA -0.345 44.783 45.100 0.046 0.000 0.623 1205 G HN 0.502 nan 8.290 nan 0.000 0.514 1206 D N 0.636 121.101 120.400 0.108 0.000 2.455 1206 D HA 0.395 5.007 4.640 -0.047 0.000 0.241 1206 D C 0.811 177.163 176.300 0.085 0.000 1.138 1206 D CA 0.135 54.180 54.000 0.076 0.000 0.877 1206 D CB 0.702 41.498 40.800 -0.008 0.000 1.187 1206 D HN 0.482 nan 8.370 nan 0.000 0.451 1207 R N 2.542 123.039 120.500 -0.005 0.000 2.265 1207 R HA 0.370 4.682 4.340 -0.047 0.000 0.319 1207 R C -0.357 175.808 176.300 -0.226 0.000 1.006 1207 R CA -0.578 55.349 56.100 -0.288 0.000 0.880 1207 R CB 0.407 30.508 30.300 -0.331 0.000 1.077 1207 R HN 0.408 nan 8.270 nan 0.000 0.454 1208 I N 6.674 127.085 120.570 -0.265 0.000 2.337 1208 I HA 0.036 4.177 4.170 -0.047 0.000 0.291 1208 I C 1.341 177.383 176.117 -0.124 0.000 1.046 1208 I CA -0.336 60.874 61.300 -0.150 0.000 1.324 1208 I CB 1.498 39.419 38.000 -0.131 0.000 1.409 1208 I HN 0.612 nan 8.210 nan 0.000 0.494 1209 V N 1.737 121.614 119.914 -0.062 0.000 3.431 1209 V HA 0.325 4.417 4.120 -0.047 0.000 0.253 1209 V C 0.571 176.654 176.094 -0.020 0.000 1.184 1209 V CA 0.549 62.816 62.300 -0.056 0.000 1.104 1209 V CB -0.306 31.487 31.823 -0.049 0.000 0.799 1209 V HN 0.736 nan 8.190 nan 0.000 0.462 1210 E N -0.545 119.666 120.200 0.019 0.000 2.390 1210 E HA 0.662 4.984 4.350 -0.047 0.000 0.277 1210 E C -1.895 174.728 176.600 0.039 0.000 0.939 1210 E CA -0.573 55.833 56.400 0.010 0.000 0.769 1210 E CB 3.221 32.916 29.700 -0.008 0.000 1.251 1210 E HN 0.048 nan 8.360 nan 0.000 0.450 1211 V N 2.294 122.189 119.914 -0.032 0.000 2.525 1211 V HA 0.220 4.311 4.120 -0.047 0.000 0.299 1211 V C -1.103 174.887 176.094 -0.174 0.000 1.034 1211 V CA -0.331 61.873 62.300 -0.159 0.000 0.863 1211 V CB 1.335 33.056 31.823 -0.171 0.000 0.999 1211 V HN 0.771 nan 8.190 nan 0.000 0.423 1212 D N 5.039 125.306 120.400 -0.222 0.000 2.708 1212 D HA -0.192 4.420 4.640 -0.047 0.000 0.236 1212 D C 1.186 177.420 176.300 -0.110 0.000 1.146 1212 D CA 1.853 55.749 54.000 -0.173 0.000 0.662 1212 D CB -1.181 39.508 40.800 -0.184 0.000 1.059 1212 D HN 1.683 nan 8.370 nan 0.000 0.428 1213 G N -0.657 108.091 108.800 -0.086 0.000 2.225 1213 G HA2 -0.366 3.565 3.960 -0.047 0.000 0.254 1213 G HA3 -0.366 3.565 3.960 -0.047 0.000 0.254 1213 G C 0.359 175.230 174.900 -0.049 0.000 0.988 1213 G CA 0.425 45.490 45.100 -0.058 0.000 0.625 1213 G HN 0.504 nan 8.290 nan 0.000 0.527 1214 M N 2.001 121.568 119.600 -0.056 0.000 2.146 1214 M HA 0.411 4.863 4.480 -0.047 0.000 0.357 1214 M C -0.364 175.915 176.300 -0.035 0.000 1.261 1214 M CA -0.564 54.710 55.300 -0.044 0.000 1.106 1214 M CB 0.617 33.187 32.600 -0.050 0.000 1.612 1214 M HN 0.098 nan 8.290 nan 0.000 0.470 1215 D N 4.683 125.066 120.400 -0.029 0.000 2.434 1215 D HA 0.080 4.692 4.640 -0.047 0.000 0.252 1215 D C 0.127 176.411 176.300 -0.026 0.000 1.185 1215 D CA 0.436 54.421 54.000 -0.025 0.000 0.886 1215 D CB 0.541 41.328 40.800 -0.021 0.000 1.148 1215 D HN 0.691 nan 8.370 nan 0.000 0.483 1216 L N 3.816 125.021 121.223 -0.030 0.000 2.959 1216 L HA 0.242 4.554 4.340 -0.047 0.000 0.259 1216 L C 2.092 178.929 176.870 -0.054 0.000 1.185 1216 L CA -0.333 54.485 54.840 -0.038 0.000 0.998 1216 L CB 0.224 42.262 42.059 -0.036 0.000 1.337 1216 L HN 0.234 nan 8.230 nan 0.000 0.555 1217 R N 0.652 121.123 120.500 -0.048 0.000 2.096 1217 R HA -0.132 4.180 4.340 -0.047 0.000 0.240 1217 R C 0.603 176.878 176.300 -0.041 0.000 1.139 1217 R CA 1.553 57.620 56.100 -0.054 0.000 0.952 1217 R CB -0.018 30.260 30.300 -0.036 0.000 0.854 1217 R HN 0.311 nan 8.270 nan 0.000 0.436 1218 D N -0.307 120.078 120.400 -0.024 0.000 2.462 1218 D HA 0.165 4.777 4.640 -0.047 0.000 0.221 1218 D C -0.395 175.902 176.300 -0.005 0.000 1.173 1218 D CA -0.006 53.989 54.000 -0.009 0.000 0.831 1218 D CB 0.651 41.449 40.800 -0.003 0.000 1.001 1218 D HN 0.178 nan 8.370 nan 0.000 0.499 1219 A N 1.326 124.137 122.820 -0.015 0.000 2.483 1219 A HA 0.309 4.601 4.320 -0.047 0.000 0.238 1219 A C 1.014 178.604 177.584 0.009 0.000 1.070 1219 A CA -0.240 51.791 52.037 -0.010 0.000 0.770 1219 A CB 0.364 19.349 19.000 -0.025 0.000 1.008 1219 A HN 0.182 nan 8.150 nan 0.000 0.497 1220 S N 0.720 116.432 115.700 0.020 0.000 2.600 1220 S HA 0.149 4.591 4.470 -0.047 0.000 0.265 1220 S C 0.931 175.570 174.600 0.064 0.000 1.325 1220 S CA 0.579 58.810 58.200 0.052 0.000 1.002 1220 S CB 0.296 63.527 63.200 0.051 0.000 0.921 1220 S HN 0.871 nan 8.310 nan 0.000 0.554 1221 H N 1.341 120.420 119.070 0.016 0.000 2.289 1221 H HA -0.078 4.449 4.556 -0.047 0.000 0.296 1221 H C 2.487 177.825 175.328 0.017 0.000 1.091 1221 H CA 3.146 59.206 56.048 0.020 0.000 1.274 1221 H CB -0.781 28.996 29.762 0.026 0.000 1.364 1221 H HN 0.901 nan 8.280 nan 0.000 0.490 1222 E N 0.696 120.974 120.200 0.129 0.000 2.118 1222 E HA -0.259 4.063 4.350 -0.047 0.000 0.195 1222 E C 2.170 178.769 176.600 -0.001 0.000 0.992 1222 E CA 1.449 57.886 56.400 0.061 0.000 0.804 1222 E CB -0.753 28.991 29.700 0.073 0.000 0.741 1222 E HN 0.783 nan 8.360 nan 0.000 0.458 1223 Q N -0.921 118.878 119.800 -0.002 0.000 2.061 1223 Q HA -0.073 4.238 4.340 -0.047 0.000 0.204 1223 Q C 2.601 178.577 176.000 -0.039 0.000 0.984 1223 Q CA 1.515 57.308 55.803 -0.016 0.000 0.846 1223 Q CB -0.280 28.452 28.738 -0.010 0.000 0.902 1223 Q HN 0.622 nan 8.270 nan 0.000 0.421 1224 A N -0.252 122.528 122.820 -0.067 0.000 1.877 1224 A HA -0.162 4.130 4.320 -0.047 0.000 0.216 1224 A C 2.232 179.762 177.584 -0.089 0.000 1.186 1224 A CA 1.541 53.528 52.037 -0.084 0.000 0.620 1224 A CB -0.829 18.094 19.000 -0.129 0.000 0.822 1224 A HN 0.278 nan 8.150 nan 0.000 0.443 1225 V N 0.050 119.880 119.914 -0.140 0.000 2.287 1225 V HA -0.294 3.798 4.120 -0.047 0.000 0.248 1225 V C 2.572 178.641 176.094 -0.042 0.000 1.053 1225 V CA 2.465 64.704 62.300 -0.102 0.000 1.027 1225 V CB -0.690 31.072 31.823 -0.102 0.000 0.646 1225 V HN 0.802 nan 8.190 nan 0.000 0.447 1226 E N 0.030 120.210 120.200 -0.033 0.000 2.072 1226 E HA -0.189 4.133 4.350 -0.047 0.000 0.191 1226 E C 2.215 178.799 176.600 -0.027 0.000 0.985 1226 E CA 1.233 57.621 56.400 -0.021 0.000 0.801 1226 E CB -0.226 29.465 29.700 -0.015 0.000 0.750 1226 E HN 0.561 nan 8.360 nan 0.000 0.452 1227 A N 0.745 123.546 122.820 -0.033 0.000 1.930 1227 A HA -0.125 4.167 4.320 -0.047 0.000 0.217 1227 A C 2.096 179.651 177.584 -0.049 0.000 1.175 1227 A CA 1.157 53.169 52.037 -0.041 0.000 0.627 1227 A CB -0.441 18.534 19.000 -0.041 0.000 0.815 1227 A HN 0.325 nan 8.150 nan 0.000 0.443 1228 I N -1.410 119.146 120.570 -0.024 0.000 2.333 1228 I HA -0.146 3.996 4.170 -0.047 0.000 0.246 1228 I C 2.673 178.781 176.117 -0.016 0.000 1.106 1228 I CA 0.810 62.107 61.300 -0.005 0.000 1.411 1228 I CB -0.262 37.797 38.000 0.097 0.000 1.082 1228 I HN 0.216 nan 8.210 nan 0.000 0.420 1229 R N 1.040 121.534 120.500 -0.010 0.000 2.120 1229 R HA -0.126 4.185 4.340 -0.047 0.000 0.234 1229 R C 1.545 177.831 176.300 -0.024 0.000 1.123 1229 R CA 1.145 57.240 56.100 -0.009 0.000 0.975 1229 R CB -0.097 30.201 30.300 -0.004 0.000 0.866 1229 R HN 0.300 nan 8.270 nan 0.000 0.446 1230 K N 0.108 120.487 120.400 -0.035 0.000 2.437 1230 K HA 0.197 4.489 4.320 -0.047 0.000 0.198 1230 K C 0.053 176.614 176.600 -0.066 0.000 1.024 1230 K CA -0.306 55.955 56.287 -0.043 0.000 1.148 1230 K CB 0.945 33.423 32.500 -0.037 0.000 0.860 1230 K HN 0.090 nan 8.250 nan 0.000 0.515 1231 A N 0.871 123.639 122.820 -0.088 0.000 2.406 1231 A HA 0.433 4.724 4.320 -0.047 0.000 0.243 1231 A C 0.934 178.445 177.584 -0.121 0.000 1.082 1231 A CA 0.078 52.035 52.037 -0.132 0.000 0.786 1231 A CB 0.271 19.150 19.000 -0.201 0.000 1.029 1231 A HN 0.326 nan 8.150 nan 0.000 0.495 1232 G N -0.307 108.408 108.800 -0.143 0.000 3.086 1232 G HA2 0.402 4.333 3.960 -0.047 0.000 0.159 1232 G HA3 0.402 4.333 3.960 -0.047 0.000 0.159 1232 G C -0.269 174.529 174.900 -0.171 0.000 1.654 1232 G CA 0.165 45.187 45.100 -0.130 0.000 1.078 1232 G HN 0.875 nan 8.290 nan 0.000 0.558 1233 N N 0.222 118.798 118.700 -0.205 0.000 2.503 1233 N HA 0.387 5.099 4.740 -0.047 0.000 0.287 1233 N C -2.713 172.517 175.510 -0.467 0.000 1.096 1233 N CA -1.088 51.782 53.050 -0.300 0.000 0.936 1233 N CB 2.097 40.502 38.487 -0.138 0.000 1.570 1233 N HN 0.279 nan 8.380 nan 0.000 0.504 1234 P HA 0.208 nan 4.420 nan 0.000 0.274 1234 P C -0.738 176.230 177.300 -0.553 0.000 1.246 1234 P CA -0.426 62.082 63.100 -0.987 0.000 0.795 1234 P CB 0.763 31.547 31.700 -1.526 0.000 1.006 1235 V N 1.529 121.165 119.914 -0.464 0.000 2.406 1235 V HA 0.117 4.209 4.120 -0.047 0.000 0.272 1235 V C 0.401 176.180 176.094 -0.525 0.000 1.043 1235 V CA -0.463 61.557 62.300 -0.467 0.000 0.915 1235 V CB 1.241 32.811 31.823 -0.421 0.000 0.988 1235 V HN 0.244 nan 8.190 nan 0.000 0.466 1236 V N 6.583 126.187 119.914 -0.516 0.000 2.347 1236 V HA 0.480 4.572 4.120 -0.047 0.000 0.280 1236 V C -0.344 175.497 176.094 -0.422 0.000 1.021 1236 V CA -0.346 61.744 62.300 -0.350 0.000 0.847 1236 V CB 0.879 32.570 31.823 -0.220 0.000 0.990 1236 V HN 0.627 nan 8.190 nan 0.000 0.444 1237 F N 4.314 124.226 119.950 -0.064 0.000 2.458 1237 F HA 0.667 5.214 4.527 0.034 0.000 0.330 1237 F C 0.299 176.073 175.800 -0.043 0.000 1.082 1237 F CA -0.884 57.083 58.000 -0.055 0.000 0.995 1237 F CB 1.805 40.776 39.000 -0.048 0.000 1.170 1237 F HN 0.202 nan 8.300 nan 0.000 0.478 1238 M N 3.953 123.646 119.600 0.156 0.000 2.205 1238 M HA 0.498 4.950 4.480 -0.047 0.000 0.344 1238 M C -0.797 175.543 176.300 0.066 0.000 1.085 1238 M CA -0.816 54.531 55.300 0.079 0.000 1.001 1238 M CB 1.294 33.913 32.600 0.032 0.000 1.626 1238 M HN 0.411 nan 8.290 nan 0.000 0.442 1239 V N 1.920 121.856 119.914 0.037 0.000 2.823 1239 V HA 0.684 4.775 4.120 -0.047 0.000 0.312 1239 V C -0.909 175.180 176.094 -0.007 0.000 1.072 1239 V CA -0.846 61.450 62.300 -0.007 0.000 0.937 1239 V CB 2.064 33.867 31.823 -0.032 0.000 1.013 1239 V HN 0.849 nan 8.190 nan 0.000 0.430 1240 Q N 2.211 121.999 119.800 -0.020 0.000 2.398 1240 Q HA 0.547 4.859 4.340 -0.047 0.000 0.251 1240 Q C 0.290 176.299 176.000 0.014 0.000 0.999 1240 Q CA 0.355 56.158 55.803 -0.001 0.000 0.874 1240 Q CB 1.636 30.372 28.738 -0.003 0.000 1.215 1240 Q HN 0.940 nan 8.270 nan 0.000 0.470 1241 S N 3.222 118.931 115.700 0.016 0.000 2.502 1241 S HA 0.318 4.759 4.470 -0.047 0.000 0.215 1241 S C 0.227 174.841 174.600 0.024 0.000 1.009 1241 S CA -0.102 58.109 58.200 0.019 0.000 0.908 1241 S CB 0.366 63.574 63.200 0.012 0.000 0.801 1241 S HN 0.616 nan 8.310 nan 0.000 0.505 1242 I N 1.923 122.506 120.570 0.023 0.000 2.354 1242 I HA 0.511 4.653 4.170 -0.047 0.000 0.292 1242 I C -0.151 175.983 176.117 0.027 0.000 0.989 1242 I CA -0.403 60.910 61.300 0.021 0.000 1.188 1242 I CB 1.417 39.426 38.000 0.016 0.000 1.342 1242 I HN 0.033 nan 8.210 nan 0.000 0.457 1243 I N 3.838 124.423 120.570 0.026 0.000 2.474 1243 I HA 0.794 4.936 4.170 -0.047 0.000 0.294 1243 I C 0.256 176.383 176.117 0.017 0.000 1.005 1243 I CA -0.514 60.803 61.300 0.028 0.000 1.113 1243 I CB 1.667 39.685 38.000 0.029 0.000 1.289 1243 I HN 0.622 nan 8.210 nan 0.000 0.436 1244 S N 2.590 118.300 115.700 0.017 0.000 2.532 1244 S HA 0.888 5.330 4.470 -0.047 0.000 0.301 1244 S C -0.331 174.275 174.600 0.009 0.000 1.083 1244 S CA -0.427 57.780 58.200 0.011 0.000 1.025 1244 S CB 1.516 64.722 63.200 0.010 0.000 1.056 1244 S HN 1.032 nan 8.310 nan 0.000 0.494 1245 T N 1.966 116.523 114.554 0.005 0.000 2.848 1245 T HA 0.471 4.792 4.350 -0.047 0.000 0.285 1245 T C -0.562 174.139 174.700 0.002 0.000 0.995 1245 T CA -0.625 61.477 62.100 0.002 0.000 0.970 1245 T CB 1.312 70.178 68.868 -0.003 0.000 0.976 1245 T HN 0.711 nan 8.240 nan 0.000 0.441 1246 R N 3.388 123.889 120.500 0.002 0.000 2.234 1246 R HA 0.633 4.945 4.340 -0.047 0.000 0.324 1246 R C -0.855 175.444 176.300 -0.001 0.000 1.054 1246 R CA -0.294 55.807 56.100 0.001 0.000 0.912 1246 R CB 0.243 30.545 30.300 0.003 0.000 1.030 1246 R HN 0.562 nan 8.270 nan 0.000 0.455 1247 L N 0.000 121.222 121.223 -0.001 0.000 2.949 1247 L HA 0.000 4.312 4.340 -0.047 0.000 0.249 1247 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 1247 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 1247 L HN 0.000 nan 8.230 nan 0.000 0.502