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 2e1f_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 -0.008 0.000 1.003 1142 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 1142 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 1143 P HA 0.055 nan 4.420 nan 0.000 0.276 1143 P C 0.458 177.753 177.300 -0.009 0.000 1.230 1143 P CA -0.013 63.081 63.100 -0.010 0.000 0.776 1143 P CB 0.975 32.669 31.700 -0.009 0.000 0.888 1144 V N 1.461 121.369 119.914 -0.010 0.000 2.825 1144 V HA 0.096 4.230 4.120 0.023 0.000 0.246 1144 V C 0.943 177.031 176.094 -0.010 0.000 1.068 1144 V CA 0.383 62.677 62.300 -0.010 0.000 1.088 1144 V CB -0.975 30.842 31.823 -0.010 0.000 0.733 1144 V HN 0.500 nan 8.190 nan 0.000 0.468 1145 I N 1.156 121.718 120.570 -0.012 0.000 2.677 1145 I HA 0.669 4.853 4.170 0.023 0.000 0.305 1145 I C 0.516 176.628 176.117 -0.007 0.000 0.988 1145 I CA -0.195 61.099 61.300 -0.011 0.000 1.260 1145 I CB 1.517 39.509 38.000 -0.014 0.000 1.410 1145 I HN 0.260 nan 8.210 nan 0.000 0.523 1146 S N 3.549 119.247 115.700 -0.004 0.000 2.632 1146 S HA 0.489 4.973 4.470 0.023 0.000 0.267 1146 S C 1.184 175.784 174.600 0.000 0.000 1.276 1146 S CA -0.208 57.991 58.200 -0.002 0.000 0.998 1146 S CB 1.541 64.742 63.200 0.000 0.000 0.953 1146 S HN 0.964 nan 8.310 nan 0.000 0.547 1147 A N 0.919 123.740 122.820 0.001 0.000 1.908 1147 A HA -0.125 4.209 4.320 0.023 0.000 0.218 1147 A C 2.335 179.925 177.584 0.010 0.000 1.181 1147 A CA 1.417 53.456 52.037 0.004 0.000 0.627 1147 A CB -0.931 18.071 19.000 0.004 0.000 0.818 1147 A HN 0.812 nan 8.150 nan 0.000 0.445 1148 Q N -0.795 119.012 119.800 0.012 0.000 2.079 1148 Q HA -0.182 4.172 4.340 0.023 0.000 0.200 1148 Q C 2.022 178.040 176.000 0.029 0.000 0.974 1148 Q CA 1.782 57.597 55.803 0.020 0.000 0.840 1148 Q CB -0.359 28.389 28.738 0.015 0.000 0.898 1148 Q HN 0.846 nan 8.270 nan 0.000 0.430 1149 E N 1.318 121.531 120.200 0.021 0.000 2.077 1149 E HA -0.248 4.116 4.350 0.023 0.000 0.193 1149 E C 1.954 178.567 176.600 0.021 0.000 0.989 1149 E CA 1.831 58.245 56.400 0.023 0.000 0.800 1149 E CB -0.156 29.549 29.700 0.008 0.000 0.746 1149 E HN 0.306 nan 8.360 nan 0.000 0.452 1150 Q N 0.679 120.485 119.800 0.009 0.000 2.061 1150 Q HA -0.258 4.096 4.340 0.023 0.000 0.204 1150 Q C 2.196 178.203 176.000 0.012 0.000 0.984 1150 Q CA 2.378 58.181 55.803 0.001 0.000 0.846 1150 Q CB -0.342 28.392 28.738 -0.006 0.000 0.902 1150 Q HN 0.506 nan 8.270 nan 0.000 0.421 1151 E N -1.077 119.139 120.200 0.026 0.000 2.072 1151 E HA -0.161 4.202 4.350 0.023 0.000 0.191 1151 E C 1.734 178.378 176.600 0.074 0.000 0.985 1151 E CA 1.639 58.064 56.400 0.042 0.000 0.801 1151 E CB -0.105 29.622 29.700 0.045 0.000 0.750 1151 E HN 0.468 nan 8.360 nan 0.000 0.452 1152 T N 0.951 115.565 114.554 0.099 0.000 2.684 1152 T HA -0.211 4.153 4.350 0.023 0.000 0.267 1152 T C 1.811 176.564 174.700 0.089 0.000 1.036 1152 T CA 1.637 63.843 62.100 0.177 0.000 1.148 1152 T CB -0.203 68.778 68.868 0.188 0.000 0.863 1152 T HN 0.292 nan 8.240 nan 0.000 0.436 1153 Q N 0.005 119.829 119.800 0.040 0.000 2.084 1153 Q HA -0.009 4.345 4.340 0.023 0.000 0.202 1153 Q C 2.409 178.410 176.000 0.002 0.000 0.978 1153 Q CA 1.166 56.970 55.803 0.001 0.000 0.844 1153 Q CB -0.333 28.396 28.738 -0.015 0.000 0.898 1153 Q HN 0.530 nan 8.270 nan 0.000 0.426 1154 I N -0.069 120.503 120.570 0.005 0.000 2.179 1154 I HA -0.268 3.916 4.170 0.023 0.000 0.242 1154 I C 2.230 178.373 176.117 0.043 0.000 1.088 1154 I CA 0.909 62.221 61.300 0.019 0.000 1.357 1154 I CB -0.277 37.728 38.000 0.008 0.000 1.051 1154 I HN 0.036 nan 8.210 nan 0.000 0.409 1155 V N 0.794 120.719 119.914 0.018 0.000 2.295 1155 V HA -0.282 3.852 4.120 0.023 0.000 0.246 1155 V C 2.343 178.320 176.094 -0.195 0.000 1.049 1155 V CA 1.641 63.936 62.300 -0.009 0.000 1.024 1155 V CB -0.477 31.417 31.823 0.117 0.000 0.648 1155 V HN 0.411 nan 8.190 nan 0.000 0.447 1156 L N -1.108 119.870 121.223 -0.408 0.000 2.046 1156 L HA -0.226 4.128 4.340 0.023 0.000 0.208 1156 L C 2.498 179.213 176.870 -0.258 0.000 1.077 1156 L CA 2.188 56.642 54.840 -0.643 0.000 0.747 1156 L CB -0.430 41.224 42.059 -0.674 0.000 0.896 1156 L HN 0.482 nan 8.230 nan 0.000 0.432 1157 Y N 0.523 120.698 120.300 -0.209 0.000 2.128 1157 Y HA -0.240 4.326 4.550 0.026 0.000 0.284 1157 Y C 2.270 178.106 175.900 -0.106 0.000 1.154 1157 Y CA 1.920 59.944 58.100 -0.127 0.000 1.149 1157 Y CB -0.681 37.728 38.460 -0.085 0.000 0.976 1157 Y HN 0.172 nan 8.280 nan 0.000 0.505 1158 G N 0.009 108.792 108.800 -0.029 0.000 2.440 1158 G HA2 -0.272 3.702 3.960 0.023 0.000 0.218 1158 G HA3 -0.272 3.702 3.960 0.023 0.000 0.218 1158 G C 1.669 176.477 174.900 -0.153 0.000 1.154 1158 G CA 1.046 46.092 45.100 -0.090 0.000 0.767 1158 G HN 0.403 nan 8.290 nan 0.000 0.552 1159 K N -0.127 120.177 120.400 -0.160 0.000 2.097 1159 K HA 0.083 4.417 4.320 0.023 0.000 0.206 1159 K C 2.459 178.957 176.600 -0.170 0.000 1.049 1159 K CA 0.650 56.848 56.287 -0.148 0.000 0.933 1159 K CB -0.237 32.167 32.500 -0.160 0.000 0.717 1159 K HN 0.284 nan 8.250 nan 0.000 0.442 1160 L N 0.460 121.545 121.223 -0.230 0.000 2.109 1160 L HA -0.147 4.207 4.340 0.023 0.000 0.207 1160 L C 2.319 179.035 176.870 -0.257 0.000 1.086 1160 L CA 0.638 55.340 54.840 -0.229 0.000 0.760 1160 L CB -0.412 41.501 42.059 -0.243 0.000 0.910 1160 L HN -0.031 nan 8.230 nan 0.000 0.437 1161 V N -0.004 119.693 119.914 -0.362 0.000 2.295 1161 V HA -0.278 3.856 4.120 0.023 0.000 0.246 1161 V C 2.420 178.420 176.094 -0.157 0.000 1.049 1161 V CA 1.829 63.950 62.300 -0.298 0.000 1.024 1161 V CB -0.430 31.192 31.823 -0.335 0.000 0.648 1161 V HN 0.461 nan 8.190 nan 0.000 0.447 1162 E N 0.061 120.183 120.200 -0.130 0.000 2.110 1162 E HA -0.182 4.182 4.350 0.023 0.000 0.193 1162 E C 2.320 178.884 176.600 -0.060 0.000 0.988 1162 E CA 1.274 57.628 56.400 -0.078 0.000 0.804 1162 E CB -0.283 29.379 29.700 -0.063 0.000 0.745 1162 E HN 0.603 nan 8.360 nan 0.000 0.458 1163 A N 1.680 124.455 122.820 -0.075 0.000 1.898 1163 A HA -0.193 4.141 4.320 0.023 0.000 0.216 1163 A C 2.118 179.688 177.584 -0.024 0.000 1.181 1163 A CA 1.381 53.387 52.037 -0.052 0.000 0.620 1163 A CB -0.438 18.517 19.000 -0.076 0.000 0.819 1163 A HN 0.078 nan 8.150 nan 0.000 0.442 1164 R N -0.785 119.687 120.500 -0.048 0.000 2.073 1164 R HA -0.226 4.128 4.340 0.023 0.000 0.234 1164 R C 2.371 178.678 176.300 0.011 0.000 1.134 1164 R CA 1.996 58.087 56.100 -0.015 0.000 0.952 1164 R CB -0.284 29.984 30.300 -0.054 0.000 0.850 1164 R HN 0.527 nan 8.270 nan 0.000 0.433 1165 Q N 1.025 120.815 119.800 -0.016 0.000 2.050 1165 Q HA -0.197 4.157 4.340 0.023 0.000 0.202 1165 Q C 1.937 177.941 176.000 0.005 0.000 0.980 1165 Q CA 2.181 57.978 55.803 -0.010 0.000 0.840 1165 Q CB -0.115 28.610 28.738 -0.023 0.000 0.898 1165 Q HN 0.269 nan 8.270 nan 0.000 0.424 1166 K N -1.353 119.055 120.400 0.014 0.000 2.009 1166 K HA -0.265 4.069 4.320 0.023 0.000 0.210 1166 K C 2.075 178.705 176.600 0.051 0.000 1.049 1166 K CA 1.800 58.102 56.287 0.025 0.000 0.929 1166 K CB -0.343 32.173 32.500 0.026 0.000 0.714 1166 K HN 0.367 nan 8.250 nan 0.000 0.440 1167 H N -0.382 118.671 119.070 -0.027 0.000 2.389 1167 H HA 0.068 4.624 4.556 -0.000 0.000 0.299 1167 H C 1.618 176.935 175.328 -0.019 0.000 1.081 1167 H CA 1.610 57.645 56.048 -0.022 0.000 1.345 1167 H CB -0.010 29.739 29.762 -0.023 0.000 1.393 1167 H HN 0.369 nan 8.280 nan 0.000 0.520 1168 A N 0.127 122.957 122.820 0.016 0.000 1.898 1168 A HA -0.170 4.164 4.320 0.023 0.000 0.216 1168 A C 2.155 179.706 177.584 -0.055 0.000 1.181 1168 A CA 1.611 53.630 52.037 -0.030 0.000 0.620 1168 A CB -0.567 18.433 19.000 -0.000 0.000 0.819 1168 A HN 0.640 nan 8.150 nan 0.000 0.442 1169 N N -0.506 118.171 118.700 -0.040 0.000 2.166 1169 N HA -0.151 4.602 4.740 0.023 0.000 0.186 1169 N C 1.729 177.203 175.510 -0.060 0.000 1.019 1169 N CA 1.312 54.338 53.050 -0.040 0.000 0.856 1169 N CB -0.126 38.347 38.487 -0.024 0.000 0.993 1169 N HN 0.482 nan 8.380 nan 0.000 0.426 1170 K N 0.573 120.917 120.400 -0.092 0.000 2.057 1170 K HA 0.007 4.341 4.320 0.023 0.000 0.206 1170 K C 1.692 178.208 176.600 -0.140 0.000 1.050 1170 K CA 1.043 57.260 56.287 -0.117 0.000 0.935 1170 K CB -0.004 32.406 32.500 -0.150 0.000 0.715 1170 K HN 0.189 nan 8.250 nan 0.000 0.439 1171 M N 0.578 120.065 119.600 -0.188 0.000 2.619 1171 M HA -0.052 4.442 4.480 0.023 0.000 0.251 1171 M C -0.205 176.044 176.300 -0.084 0.000 1.106 1171 M CA 0.470 55.680 55.300 -0.151 0.000 1.086 1171 M CB -0.071 32.423 32.600 -0.176 0.000 1.465 1171 M HN 0.077 nan 8.290 nan 0.000 0.506 1172 D N 1.253 121.611 120.400 -0.070 0.000 2.697 1172 D HA -0.121 4.533 4.640 0.023 0.000 0.238 1172 D C -0.793 175.486 176.300 -0.036 0.000 1.152 1172 D CA 0.561 54.534 54.000 -0.045 0.000 0.666 1172 D CB -0.442 40.336 40.800 -0.036 0.000 1.037 1172 D HN 0.290 nan 8.370 nan 0.000 0.423 1173 V N -2.753 117.139 119.914 -0.036 0.000 2.914 1173 V HA 0.915 5.049 4.120 0.023 0.000 0.314 1173 V C -2.471 173.613 176.094 -0.015 0.000 1.084 1173 V CA -2.073 60.213 62.300 -0.023 0.000 0.963 1173 V CB 2.133 33.944 31.823 -0.021 0.000 1.025 1173 V HN -0.047 nan 8.190 nan 0.000 0.432 1174 P HA 0.303 nan 4.420 nan 0.000 0.268 1174 P C -2.266 175.034 177.300 -0.001 0.000 1.204 1174 P CA -1.136 61.962 63.100 -0.005 0.000 0.768 1174 P CB 0.156 31.855 31.700 -0.002 0.000 0.842 1175 P HA -0.265 nan 4.420 nan 0.000 0.216 1175 P C 1.204 178.508 177.300 0.005 0.000 1.154 1175 P CA 2.080 65.181 63.100 0.001 0.000 0.865 1175 P CB -0.341 31.355 31.700 -0.007 0.000 0.789 1176 A N -0.997 121.827 122.820 0.006 0.000 2.067 1176 A HA -0.141 4.193 4.320 0.023 0.000 0.219 1176 A C 2.098 179.689 177.584 0.013 0.000 1.158 1176 A CA 1.059 53.102 52.037 0.011 0.000 0.661 1176 A CB -1.304 17.703 19.000 0.012 0.000 0.801 1176 A HN 0.084 nan 8.150 nan 0.000 0.452 1177 I N -0.759 119.818 120.570 0.011 0.000 2.439 1177 I HA -0.160 4.024 4.170 0.023 0.000 0.251 1177 I C 2.347 178.475 176.117 0.019 0.000 1.139 1177 I CA 1.052 62.359 61.300 0.012 0.000 1.438 1177 I CB -0.850 37.154 38.000 0.007 0.000 1.085 1177 I HN 0.399 nan 8.210 nan 0.000 0.427 1178 L N 0.630 121.868 121.223 0.024 0.000 2.023 1178 L HA 0.180 4.534 4.340 0.023 0.000 0.205 1178 L C 0.801 177.688 176.870 0.028 0.000 1.073 1178 L CA 1.303 56.167 54.840 0.040 0.000 0.745 1178 L CB -0.268 41.830 42.059 0.065 0.000 0.900 1178 L HN 0.157 nan 8.230 nan 0.000 0.435 1179 A N -1.727 121.104 122.820 0.018 0.000 2.532 1179 A HA 0.506 4.840 4.320 0.023 0.000 0.296 1179 A C -0.342 177.251 177.584 0.016 0.000 1.058 1179 A CA -0.086 51.960 52.037 0.015 0.000 0.729 1179 A CB 0.351 19.354 19.000 0.005 0.000 1.285 1179 A HN 0.075 nan 8.150 nan 0.000 0.396 1180 T N 0.454 115.023 114.554 0.025 0.000 2.813 1180 T HA 0.159 4.523 4.350 0.023 0.000 0.297 1180 T C 1.387 176.117 174.700 0.051 0.000 1.036 1180 T CA 0.068 62.187 62.100 0.033 0.000 1.044 1180 T CB 0.125 69.012 68.868 0.033 0.000 0.993 1180 T HN 0.578 nan 8.240 nan 0.000 0.535 1181 N N 1.720 120.462 118.700 0.071 0.000 2.104 1181 N HA -0.087 4.667 4.740 0.023 0.000 0.190 1181 N C 1.766 177.367 175.510 0.152 0.000 1.024 1181 N CA 1.163 54.298 53.050 0.141 0.000 0.853 1181 N CB -0.301 38.276 38.487 0.150 0.000 1.008 1181 N HN 0.613 nan 8.380 nan 0.000 0.424 1182 K N 0.786 121.237 120.400 0.085 0.000 2.063 1182 K HA -0.056 4.278 4.320 0.023 0.000 0.208 1182 K C 2.009 178.652 176.600 0.071 0.000 1.048 1182 K CA 0.965 57.290 56.287 0.063 0.000 0.928 1182 K CB -0.165 32.359 32.500 0.040 0.000 0.713 1182 K HN 0.095 nan 8.250 nan 0.000 0.442 1183 I N 0.787 121.396 120.570 0.065 0.000 2.163 1183 I HA -0.303 3.881 4.170 0.023 0.000 0.243 1183 I C 2.062 178.224 176.117 0.075 0.000 1.085 1183 I CA 0.735 62.071 61.300 0.060 0.000 1.347 1183 I CB -0.169 37.856 38.000 0.043 0.000 1.044 1183 I HN 0.167 nan 8.210 nan 0.000 0.408 1184 L N -0.023 121.256 121.223 0.093 0.000 2.046 1184 L HA -0.181 4.173 4.340 0.023 0.000 0.208 1184 L C 2.454 179.466 176.870 0.236 0.000 1.077 1184 L CA 1.566 56.471 54.840 0.108 0.000 0.747 1184 L CB -0.847 41.220 42.059 0.012 0.000 0.896 1184 L HN 0.039 nan 8.230 nan 0.000 0.432 1185 V N -0.377 119.700 119.914 0.272 0.000 2.332 1185 V HA -0.312 3.822 4.120 0.023 0.000 0.248 1185 V C 2.184 178.318 176.094 0.067 0.000 1.055 1185 V CA 1.899 64.276 62.300 0.129 0.000 1.038 1185 V CB -0.578 31.244 31.823 -0.002 0.000 0.651 1185 V HN 0.403 nan 8.190 nan 0.000 0.450 1186 D N -0.552 119.886 120.400 0.062 0.000 2.144 1186 D HA -0.138 4.516 4.640 0.023 0.000 0.199 1186 D C 2.167 178.489 176.300 0.037 0.000 0.984 1186 D CA 1.329 55.355 54.000 0.042 0.000 0.834 1186 D CB -0.229 40.607 40.800 0.059 0.000 0.955 1186 D HN 0.371 nan 8.370 nan 0.000 0.465 1187 M N 0.110 119.743 119.600 0.055 0.000 2.229 1187 M HA -0.047 4.447 4.480 0.023 0.000 0.264 1187 M C 2.159 178.468 176.300 0.015 0.000 1.063 1187 M CA 1.068 56.393 55.300 0.041 0.000 1.114 1187 M CB -0.019 32.602 32.600 0.035 0.000 1.387 1187 M HN -0.035 nan 8.290 nan 0.000 0.420 1188 A N 0.094 122.936 122.820 0.036 0.000 2.014 1188 A HA -0.145 4.189 4.320 0.023 0.000 0.218 1188 A C 2.164 179.741 177.584 -0.012 0.000 1.163 1188 A CA 1.515 53.561 52.037 0.016 0.000 0.652 1188 A CB -0.421 18.631 19.000 0.087 0.000 0.808 1188 A HN 0.432 nan 8.150 nan 0.000 0.449 1189 K N -1.127 119.259 120.400 -0.024 0.000 2.099 1189 K HA 0.134 4.468 4.320 0.023 0.000 0.203 1189 K C 1.823 178.354 176.600 -0.115 0.000 1.047 1189 K CA 0.959 57.212 56.287 -0.055 0.000 0.963 1189 K CB -0.110 32.359 32.500 -0.050 0.000 0.759 1189 K HN 0.439 nan 8.250 nan 0.000 0.451 1190 M N 0.039 119.541 119.600 -0.162 0.000 2.476 1190 M HA 0.094 4.588 4.480 0.023 0.000 0.262 1190 M C -0.131 175.976 176.300 -0.323 0.000 1.111 1190 M CA 0.308 55.378 55.300 -0.383 0.000 1.127 1190 M CB 0.408 32.678 32.600 -0.549 0.000 1.376 1190 M HN -0.029 nan 8.290 nan 0.000 0.465 1191 R N 0.192 120.622 120.500 -0.117 0.000 3.127 1191 R HA -0.113 4.241 4.340 0.023 0.000 0.247 1191 R C -2.639 173.679 176.300 0.030 0.000 0.896 1191 R CA 0.077 56.161 56.100 -0.025 0.000 0.624 1191 R CB -1.774 28.524 30.300 -0.003 0.000 1.154 1191 R HN 0.239 nan 8.270 nan 0.000 0.474 1192 P HA 0.044 nan 4.420 nan 0.000 0.276 1192 P C 0.375 177.752 177.300 0.130 0.000 1.230 1192 P CA 0.082 63.318 63.100 0.226 0.000 0.776 1192 P CB 1.466 33.343 31.700 0.295 0.000 0.888 1193 T N -1.983 112.643 114.554 0.120 0.000 3.003 1193 T HA 0.130 4.494 4.350 0.023 0.000 0.261 1193 T C 0.740 175.477 174.700 0.061 0.000 1.003 1193 T CA 0.123 62.271 62.100 0.080 0.000 0.917 1193 T CB -0.415 68.497 68.868 0.073 0.000 1.084 1193 T HN 0.522 nan 8.240 nan 0.000 0.522 1194 T N -1.239 113.353 114.554 0.063 0.000 2.942 1194 T HA 0.644 5.008 4.350 0.023 0.000 0.289 1194 T C 1.169 175.883 174.700 0.023 0.000 1.044 1194 T CA -0.606 61.515 62.100 0.036 0.000 1.023 1194 T CB 1.741 70.624 68.868 0.026 0.000 1.123 1194 T HN -0.187 nan 8.240 nan 0.000 0.512 1195 V N 1.174 121.093 119.914 0.008 0.000 2.427 1195 V HA -0.100 4.034 4.120 0.023 0.000 0.248 1195 V C 2.734 178.818 176.094 -0.017 0.000 1.051 1195 V CA 1.742 64.041 62.300 -0.001 0.000 1.048 1195 V CB -0.730 31.091 31.823 -0.003 0.000 0.666 1195 V HN 0.864 nan 8.190 nan 0.000 0.456 1196 E N 0.157 120.341 120.200 -0.026 0.000 2.110 1196 E HA -0.182 4.182 4.350 0.023 0.000 0.193 1196 E C 1.994 178.532 176.600 -0.104 0.000 0.988 1196 E CA 1.065 57.432 56.400 -0.055 0.000 0.804 1196 E CB -0.422 29.248 29.700 -0.050 0.000 0.745 1196 E HN 0.568 nan 8.360 nan 0.000 0.458 1197 N N 0.568 119.215 118.700 -0.088 0.000 2.250 1197 N HA -0.090 4.664 4.740 0.023 0.000 0.181 1197 N C 1.938 177.385 175.510 -0.105 0.000 1.017 1197 N CA 0.427 53.369 53.050 -0.180 0.000 0.866 1197 N CB -0.354 38.136 38.487 0.005 0.000 0.985 1197 N HN -0.004 nan 8.380 nan 0.000 0.429 1198 V N 1.755 121.678 119.914 0.016 0.000 2.469 1198 V HA -0.197 3.937 4.120 0.023 0.000 0.251 1198 V C 1.743 177.842 176.094 0.008 0.000 1.064 1198 V CA 1.673 64.005 62.300 0.053 0.000 1.066 1198 V CB -0.244 31.606 31.823 0.046 0.000 0.667 1198 V HN 0.262 nan 8.190 nan 0.000 0.461 1199 K N -0.478 119.900 120.400 -0.036 0.000 2.360 1199 K HA -0.112 4.222 4.320 0.023 0.000 0.201 1199 K C 2.067 178.630 176.600 -0.062 0.000 1.046 1199 K CA 1.110 57.372 56.287 -0.042 0.000 0.945 1199 K CB -0.165 32.307 32.500 -0.048 0.000 0.750 1199 K HN 0.485 nan 8.250 nan 0.000 0.464 1200 R N 0.426 120.851 120.500 -0.126 0.000 2.276 1200 R HA 0.109 4.463 4.340 0.023 0.000 0.203 1200 R C 0.530 176.820 176.300 -0.017 0.000 1.017 1200 R CA 0.224 56.231 56.100 -0.154 0.000 1.010 1200 R CB -0.041 29.995 30.300 -0.440 0.000 0.900 1200 R HN 0.111 nan 8.270 nan 0.000 0.469 1201 I N 2.412 123.013 120.570 0.051 0.000 2.496 1201 I HA -0.046 4.138 4.170 0.023 0.000 0.285 1201 I C -0.012 176.139 176.117 0.056 0.000 1.080 1201 I CA -0.215 61.147 61.300 0.104 0.000 1.404 1201 I CB 0.650 38.725 38.000 0.125 0.000 1.403 1201 I HN -0.020 nan 8.210 nan 0.000 0.539 1202 D N 6.398 126.832 120.400 0.056 0.000 2.451 1202 D HA 0.094 4.748 4.640 0.023 0.000 0.254 1202 D C 1.057 177.376 176.300 0.032 0.000 1.204 1202 D CA 0.971 54.993 54.000 0.037 0.000 0.896 1202 D CB 0.899 41.720 40.800 0.036 0.000 1.136 1202 D HN 0.958 nan 8.370 nan 0.000 0.499 1203 G N 1.517 110.330 108.800 0.023 0.000 2.176 1203 G HA2 -0.242 3.732 3.960 0.023 0.000 0.232 1203 G HA3 -0.242 3.732 3.960 0.023 0.000 0.232 1203 G C 0.188 175.099 174.900 0.019 0.000 0.986 1203 G CA -0.229 44.883 45.100 0.020 0.000 0.643 1203 G HN 0.499 nan 8.290 nan 0.000 0.522 1204 V N 2.820 122.745 119.914 0.019 0.000 2.318 1204 V HA 0.627 4.761 4.120 0.023 0.000 0.271 1204 V C 0.907 177.005 176.094 0.006 0.000 1.030 1204 V CA 0.033 62.343 62.300 0.015 0.000 0.844 1204 V CB 1.041 32.876 31.823 0.021 0.000 1.015 1204 V HN 0.794 nan 8.190 nan 0.000 0.460 1205 S N 2.760 118.463 115.700 0.006 0.000 2.713 1205 S HA 0.333 4.817 4.470 0.023 0.000 0.277 1205 S C 1.147 175.747 174.600 0.000 0.000 1.168 1205 S CA -0.179 58.022 58.200 0.001 0.000 0.994 1205 S CB 1.368 64.570 63.200 0.003 0.000 1.054 1205 S HN 0.750 nan 8.310 nan 0.000 0.555 1206 E N 0.768 120.967 120.200 -0.002 0.000 2.070 1206 E HA -0.154 4.210 4.350 0.023 0.000 0.197 1206 E C 1.983 178.585 176.600 0.003 0.000 1.004 1206 E CA 1.565 57.964 56.400 -0.002 0.000 0.805 1206 E CB -1.096 28.602 29.700 -0.003 0.000 0.744 1206 E HN 0.851 nan 8.360 nan 0.000 0.451 1207 G N 1.023 109.827 108.800 0.006 0.000 2.421 1207 G HA2 -0.316 3.658 3.960 0.023 0.000 0.216 1207 G HA3 -0.316 3.658 3.960 0.023 0.000 0.216 1207 G C 1.586 176.495 174.900 0.016 0.000 1.171 1207 G CA 0.972 46.078 45.100 0.011 0.000 0.775 1207 G HN 0.245 nan 8.290 nan 0.000 0.543 1208 K N 0.515 120.924 120.400 0.015 0.000 2.057 1208 K HA 0.038 4.372 4.320 0.023 0.000 0.207 1208 K C 2.820 179.429 176.600 0.014 0.000 1.049 1208 K CA 1.218 57.516 56.287 0.018 0.000 0.931 1208 K CB -0.333 32.177 32.500 0.017 0.000 0.714 1208 K HN 0.197 nan 8.250 nan 0.000 0.440 1209 A N 1.149 123.974 122.820 0.008 0.000 1.892 1209 A HA -0.213 4.121 4.320 0.023 0.000 0.218 1209 A C 2.345 179.929 177.584 -0.000 0.000 1.188 1209 A CA 2.213 54.251 52.037 0.003 0.000 0.631 1209 A CB -0.994 18.005 19.000 -0.001 0.000 0.822 1209 A HN 0.507 nan 8.150 nan 0.000 0.447 1210 A N -1.261 121.563 122.820 0.007 0.000 1.933 1210 A HA -0.104 4.230 4.320 0.023 0.000 0.218 1210 A C 2.098 179.693 177.584 0.019 0.000 1.175 1210 A CA 1.979 54.023 52.037 0.011 0.000 0.628 1210 A CB -0.445 18.565 19.000 0.018 0.000 0.814 1210 A HN 0.436 nan 8.150 nan 0.000 0.444 1211 M N -0.603 119.018 119.600 0.035 0.000 2.296 1211 M HA 0.083 4.577 4.480 0.023 0.000 0.265 1211 M C 1.574 177.858 176.300 -0.028 0.000 1.064 1211 M CA 0.988 56.333 55.300 0.074 0.000 1.109 1211 M CB -1.156 31.501 32.600 0.095 0.000 1.396 1211 M HN 0.342 nan 8.290 nan 0.000 0.430 1212 L N -0.549 120.648 121.223 -0.044 0.000 2.591 1212 L HA 0.114 4.468 4.340 0.023 0.000 0.228 1212 L C 2.363 179.169 176.870 -0.108 0.000 1.133 1212 L CA -0.234 54.557 54.840 -0.082 0.000 0.880 1212 L CB -0.645 41.395 42.059 -0.032 0.000 1.033 1212 L HN 0.177 nan 8.230 nan 0.000 0.450 1213 A N 1.446 124.202 122.820 -0.107 0.000 1.892 1213 A HA -0.162 4.172 4.320 0.023 0.000 0.218 1213 A C -0.098 177.418 177.584 -0.113 0.000 1.188 1213 A CA 1.762 53.749 52.037 -0.084 0.000 0.631 1213 A CB -1.684 17.283 19.000 -0.054 0.000 0.822 1213 A HN 0.274 nan 8.150 nan 0.000 0.447 1214 P HA -0.139 nan 4.420 nan 0.000 0.216 1214 P C 1.230 178.454 177.300 -0.126 0.000 1.150 1214 P CA 0.931 63.917 63.100 -0.190 0.000 0.843 1214 P CB -0.102 31.382 31.700 -0.360 0.000 0.787 1215 L N -2.199 118.945 121.223 -0.133 0.000 2.156 1215 L HA -0.085 4.269 4.340 0.023 0.000 0.208 1215 L C 2.224 179.070 176.870 -0.040 0.000 1.095 1215 L CA 1.237 56.026 54.840 -0.084 0.000 0.770 1215 L CB -1.378 40.629 42.059 -0.086 0.000 0.914 1215 L HN -0.096 nan 8.230 nan 0.000 0.439 1216 L N -0.596 120.609 121.223 -0.030 0.000 2.083 1216 L HA -0.192 4.162 4.340 0.023 0.000 0.209 1216 L C 2.568 179.453 176.870 0.025 0.000 1.083 1216 L CA 1.462 56.305 54.840 0.006 0.000 0.752 1216 L CB -0.754 41.309 42.059 0.006 0.000 0.899 1216 L HN 0.251 nan 8.230 nan 0.000 0.433 1217 E N -0.842 119.365 120.200 0.012 0.000 2.077 1217 E HA -0.158 4.206 4.350 0.023 0.000 0.193 1217 E C 2.250 178.894 176.600 0.073 0.000 0.989 1217 E CA 1.106 57.529 56.400 0.039 0.000 0.800 1217 E CB -0.129 29.580 29.700 0.014 0.000 0.746 1217 E HN 0.234 nan 8.360 nan 0.000 0.452 1218 V N 0.584 120.519 119.914 0.035 0.000 2.295 1218 V HA -0.256 3.878 4.120 0.023 0.000 0.246 1218 V C 2.315 178.483 176.094 0.123 0.000 1.049 1218 V CA 1.808 64.137 62.300 0.048 0.000 1.024 1218 V CB -0.432 31.377 31.823 -0.023 0.000 0.648 1218 V HN 0.315 nan 8.190 nan 0.000 0.447 1219 I N 0.654 121.274 120.570 0.083 0.000 2.179 1219 I HA -0.293 3.891 4.170 0.023 0.000 0.242 1219 I C 2.647 178.869 176.117 0.174 0.000 1.088 1219 I CA 2.161 63.530 61.300 0.115 0.000 1.357 1219 I CB -0.496 37.543 38.000 0.064 0.000 1.051 1219 I HN 0.451 nan 8.210 nan 0.000 0.409 1220 K N 0.024 120.504 120.400 0.133 0.000 2.057 1220 K HA -0.249 4.085 4.320 0.023 0.000 0.206 1220 K C 2.324 178.999 176.600 0.125 0.000 1.050 1220 K CA 1.450 57.803 56.287 0.112 0.000 0.935 1220 K CB -0.651 31.895 32.500 0.076 0.000 0.715 1220 K HN 0.336 nan 8.250 nan 0.000 0.439 1221 H N 0.510 119.626 119.070 0.077 0.000 2.293 1221 H HA -0.168 4.402 4.556 0.023 0.000 0.300 1221 H C 1.900 177.280 175.328 0.087 0.000 1.082 1221 H CA 2.077 58.166 56.048 0.068 0.000 1.308 1221 H CB -0.315 29.487 29.762 0.068 0.000 1.375 1221 H HN 0.340 nan 8.280 nan 0.000 0.495 1222 F N 1.103 121.174 119.950 0.202 0.000 2.069 1222 F HA -0.253 4.288 4.527 0.022 0.000 0.298 1222 F C 2.772 178.601 175.800 0.050 0.000 1.113 1222 F CA 1.941 60.018 58.000 0.128 0.000 1.214 1222 F CB -0.764 38.286 39.000 0.083 0.000 0.978 1222 F HN 0.185 nan 8.300 nan 0.000 0.474 1223 C N 0.333 119.714 119.300 0.135 0.000 2.472 1223 C HA -0.089 4.385 4.460 0.023 0.000 0.278 1223 C C 2.591 177.532 174.990 -0.082 0.000 1.447 1223 C CA 1.004 60.029 59.018 0.013 0.000 1.773 1223 C CB -1.499 26.314 27.740 0.122 0.000 1.793 1223 C HN 0.655 nan 8.230 nan 0.000 0.544 1224 Q N 0.732 120.475 119.800 -0.094 0.000 2.061 1224 Q HA -0.125 4.229 4.340 0.023 0.000 0.195 1224 Q C 2.096 177.991 176.000 -0.175 0.000 0.967 1224 Q CA 1.770 57.496 55.803 -0.128 0.000 0.829 1224 Q CB -0.148 28.501 28.738 -0.147 0.000 0.900 1224 Q HN 0.561 nan 8.270 nan 0.000 0.450 1225 T N 1.747 116.167 114.554 -0.224 0.000 2.708 1225 T HA -0.053 4.310 4.350 0.023 0.000 0.266 1225 T C 0.667 175.232 174.700 -0.225 0.000 1.037 1225 T CA 1.115 63.092 62.100 -0.205 0.000 1.146 1225 T CB -0.219 68.557 68.868 -0.152 0.000 0.865 1225 T HN 0.326 nan 8.240 nan 0.000 0.435 1226 N N 1.571 120.052 118.700 -0.365 0.000 2.508 1226 N HA 0.274 5.028 4.740 0.023 0.000 0.285 1226 N C -0.799 174.567 175.510 -0.239 0.000 1.144 1226 N CA -0.110 52.725 53.050 -0.358 0.000 0.978 1226 N CB 1.270 39.366 38.487 -0.651 0.000 1.180 1226 N HN 0.074 nan 8.380 nan 0.000 0.484 1227 S N 0.762 116.372 115.700 -0.151 0.000 3.334 1227 S HA 0.231 4.715 4.470 0.023 0.000 0.188 1227 S C 0.364 174.928 174.600 -0.061 0.000 1.404 1227 S CA -0.787 57.357 58.200 -0.092 0.000 1.040 1227 S CB -0.445 62.714 63.200 -0.068 0.000 1.352 1227 S HN 0.430 nan 8.310 nan 0.000 0.501 1228 V N -0.282 119.600 119.914 -0.052 0.000 2.919 1228 V HA 0.560 4.694 4.120 0.023 0.000 0.316 1228 V C -0.362 175.737 176.094 0.010 0.000 1.077 1228 V CA -1.323 60.974 62.300 -0.005 0.000 0.977 1228 V CB 1.200 33.049 31.823 0.043 0.000 1.039 1228 V HN 0.468 nan 8.190 nan 0.000 0.441 1229 Q N 1.771 121.578 119.800 0.012 0.000 2.352 1229 Q HA 0.467 4.821 4.340 0.023 0.000 0.260 1229 Q C 0.282 176.289 176.000 0.011 0.000 0.976 1229 Q CA 0.152 55.958 55.803 0.006 0.000 0.881 1229 Q CB 1.137 29.872 28.738 -0.006 0.000 1.235 1229 Q HN 1.035 nan 8.270 nan 0.000 0.419 1230 T N -2.182 112.379 114.554 0.010 0.000 2.940 1230 T HA 0.245 4.609 4.350 0.023 0.000 0.288 1230 T C -0.398 174.298 174.700 -0.006 0.000 1.045 1230 T CA -0.900 61.208 62.100 0.013 0.000 1.018 1230 T CB 1.165 70.059 68.868 0.044 0.000 1.151 1230 T HN 0.693 nan 8.240 nan 0.000 0.529 1231 D N 0.344 120.733 120.400 -0.019 0.000 2.737 1231 D HA -0.120 4.534 4.640 0.023 0.000 0.238 1231 D C -0.893 175.306 176.300 -0.168 0.000 1.157 1231 D CA 0.185 54.205 54.000 0.034 0.000 0.694 1231 D CB -1.024 39.921 40.800 0.241 0.000 1.021 1231 D HN 0.363 nan 8.370 nan 0.000 0.420 1232 L N 1.223 122.141 121.223 -0.509 0.000 2.358 1232 L HA 0.310 4.664 4.340 0.023 0.000 0.274 1232 L C 0.023 176.536 176.870 -0.596 0.000 1.136 1232 L CA 0.267 54.873 54.840 -0.390 0.000 0.970 1232 L CB -0.147 41.755 42.059 -0.263 0.000 1.314 1232 L HN 0.029 nan 8.230 nan 0.000 0.427 1233 F N -0.591 119.366 119.950 0.012 0.000 2.480 1233 F HA 0.329 4.869 4.527 0.022 0.000 0.329 1233 F C 1.538 177.342 175.800 0.008 0.000 1.091 1233 F CA -0.484 57.522 58.000 0.009 0.000 0.972 1233 F CB 1.784 40.789 39.000 0.009 0.000 1.150 1233 F HN 0.403 nan 8.300 nan 0.000 0.467 1234 S N -0.087 115.716 115.700 0.172 0.000 2.362 1234 S HA -0.061 4.423 4.470 0.023 0.000 0.221 1234 S C 1.193 175.847 174.600 0.091 0.000 1.032 1234 S CA 0.568 58.825 58.200 0.096 0.000 0.973 1234 S CB -0.252 62.987 63.200 0.066 0.000 0.849 1234 S HN 0.529 nan 8.310 nan 0.000 0.465 1235 S N 0.000 115.760 115.700 0.100 0.000 2.498 1235 S HA 0.000 4.484 4.470 0.023 0.000 0.327 1235 S CA 0.000 58.237 58.200 0.062 0.000 1.107 1235 S CB 0.000 63.225 63.200 0.041 0.000 0.593 1235 S HN 0.000 nan 8.310 nan 0.000 0.517