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 3h8d_1_D DATA FIRST_RESID 1145 DATA SEQUENCE KRQQRFFRIP FIRPADQYKD PQNKKKGWWY AHFDGPWIAR QMELHPDKPP DATA SEQUENCE ILLVAGKDDM EMCELNLEET GLTRKRGAEI LPRQFEEIWE RCGGIQYLQS DATA SEQUENCE AIESRQARPT YATAMLQNL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1145 K C 0.000 176.629 176.600 0.049 0.000 0.988 1145 K CA 0.000 56.327 56.287 0.067 0.000 0.838 1145 K CB 0.000 32.548 32.500 0.081 0.000 1.064 1146 R N 0.255 120.778 120.500 0.039 0.000 2.808 1146 R HA 0.450 4.790 4.340 0.000 0.000 0.272 1146 R C -1.096 175.171 176.300 -0.056 0.000 0.995 1146 R CA -0.773 55.327 56.100 0.000 0.000 0.917 1146 R CB 2.123 32.438 30.300 0.024 0.000 1.217 1146 R HN 0.342 nan 8.270 nan 0.000 0.471 1147 Q N 1.950 121.709 119.800 -0.069 0.000 2.288 1147 Q HA 0.067 4.407 4.340 0.000 0.000 0.258 1147 Q C -0.875 175.050 176.000 -0.125 0.000 0.957 1147 Q CA -0.271 55.478 55.803 -0.090 0.000 0.919 1147 Q CB 0.932 29.632 28.738 -0.064 0.000 1.185 1147 Q HN 0.256 nan 8.270 nan 0.000 0.408 1148 Q N 3.880 123.571 119.800 -0.180 0.000 2.322 1148 Q HA 0.339 4.679 4.340 0.000 0.000 0.256 1148 Q C -0.816 175.083 176.000 -0.169 0.000 0.960 1148 Q CA 0.191 55.860 55.803 -0.224 0.000 0.934 1148 Q CB 1.137 29.677 28.738 -0.330 0.000 1.200 1148 Q HN 0.495 nan 8.270 nan 0.000 0.435 1149 R N 2.331 122.685 120.500 -0.243 0.000 2.561 1149 R HA 0.598 4.938 4.340 0.000 0.000 0.297 1149 R C -0.794 175.300 176.300 -0.342 0.000 0.969 1149 R CA -0.465 55.537 56.100 -0.164 0.000 0.879 1149 R CB 1.454 31.776 30.300 0.037 0.000 1.178 1149 R HN 0.380 nan 8.270 nan 0.000 0.445 1150 F N 2.324 122.102 119.950 -0.287 0.000 2.508 1150 F HA 0.585 5.112 4.527 -0.000 0.000 0.325 1150 F C -0.350 175.162 175.800 -0.480 0.000 1.090 1150 F CA -0.780 57.111 58.000 -0.182 0.000 0.945 1150 F CB 1.386 40.310 39.000 -0.126 0.000 1.156 1150 F HN 0.273 nan 8.300 nan 0.000 0.463 1151 F N 1.044 121.265 119.950 0.451 0.000 2.588 1151 F HA 0.621 5.148 4.527 -0.000 0.000 0.310 1151 F C -0.463 175.594 175.800 0.428 0.000 1.082 1151 F CA -0.980 57.264 58.000 0.407 0.000 0.929 1151 F CB 2.389 41.651 39.000 0.436 0.000 1.254 1151 F HN 0.306 nan 8.300 nan 0.000 0.455 1152 R N 3.443 124.244 120.500 0.502 0.000 2.538 1152 R HA 0.658 4.999 4.340 0.000 0.000 0.292 1152 R C -2.132 174.372 176.300 0.340 0.000 1.008 1152 R CA -0.509 55.767 56.100 0.292 0.000 0.896 1152 R CB 1.353 31.723 30.300 0.117 0.000 1.187 1152 R HN 0.647 nan 8.270 nan 0.000 0.440 1153 I N 5.804 126.609 120.570 0.392 0.000 2.420 1153 I HA 0.356 4.526 4.170 0.000 0.000 0.282 1153 I C -2.373 173.885 176.117 0.235 0.000 1.019 1153 I CA -2.742 58.735 61.300 0.295 0.000 1.130 1153 I CB 1.424 39.552 38.000 0.213 0.000 1.262 1153 I HN 0.422 nan 8.210 nan 0.000 0.454 1154 P HA 0.320 nan 4.420 nan 0.000 0.271 1154 P C -0.859 176.349 177.300 -0.153 0.000 1.218 1154 P CA 0.224 63.162 63.100 -0.271 0.000 0.780 1154 P CB 0.456 32.032 31.700 -0.207 0.000 0.901 1155 F N 0.929 120.639 119.950 -0.400 0.000 2.662 1155 F HA 0.766 5.293 4.527 -0.000 0.000 0.312 1155 F C -1.111 174.524 175.800 -0.275 0.000 1.113 1155 F CA -1.580 56.265 58.000 -0.259 0.000 0.951 1155 F CB 0.958 39.853 39.000 -0.174 0.000 1.344 1155 F HN 0.226 nan 8.300 nan 0.000 0.462 1156 I N -0.529 120.067 120.570 0.044 0.000 2.846 1156 I HA 0.653 4.823 4.170 0.000 0.000 0.307 1156 I C -0.533 175.679 176.117 0.159 0.000 1.053 1156 I CA -1.450 59.843 61.300 -0.010 0.000 1.050 1156 I CB 2.024 39.972 38.000 -0.087 0.000 1.239 1156 I HN 0.666 nan 8.210 nan 0.000 0.439 1157 R N 3.075 123.644 120.500 0.115 0.000 2.570 1157 R HA 0.172 4.512 4.340 0.000 0.000 0.277 1157 R C -1.555 174.771 176.300 0.043 0.000 1.039 1157 R CA -1.154 55.017 56.100 0.118 0.000 1.065 1157 R CB 0.145 30.500 30.300 0.091 0.000 0.964 1157 R HN 0.526 nan 8.270 nan 0.000 0.428 1158 P HA -0.227 nan 4.420 nan 0.000 0.217 1158 P C 0.701 178.007 177.300 0.010 0.000 1.148 1158 P CA 1.491 64.593 63.100 0.003 0.000 0.828 1158 P CB 0.113 31.817 31.700 0.008 0.000 0.783 1159 A N -0.710 122.126 122.820 0.026 0.000 2.235 1159 A HA -0.064 4.256 4.320 0.000 0.000 0.208 1159 A C 1.422 179.023 177.584 0.028 0.000 1.172 1159 A CA 1.068 53.129 52.037 0.039 0.000 0.786 1159 A CB -0.702 18.321 19.000 0.039 0.000 0.804 1159 A HN 0.030 nan 8.150 nan 0.000 0.479 1160 D N -1.669 118.724 120.400 -0.010 0.000 2.398 1160 D HA 0.057 4.697 4.640 0.000 0.000 0.210 1160 D C 1.705 177.939 176.300 -0.110 0.000 1.094 1160 D CA 0.271 54.250 54.000 -0.034 0.000 0.839 1160 D CB 0.236 41.016 40.800 -0.033 0.000 0.963 1160 D HN 0.382 nan 8.370 nan 0.000 0.506 1161 Q N -0.210 119.455 119.800 -0.225 0.000 2.291 1161 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 1161 Q C -0.021 175.534 176.000 -0.742 0.000 0.976 1161 Q CA 1.453 56.930 55.803 -0.543 0.000 0.875 1161 Q CB -0.108 28.172 28.738 -0.763 0.000 0.927 1161 Q HN 0.361 nan 8.270 nan 0.000 0.450 1162 Y N -0.856 119.443 120.300 -0.001 0.000 2.696 1162 Y HA 0.429 4.979 4.550 0.000 0.000 0.255 1162 Y C -0.403 175.496 175.900 -0.001 0.000 1.103 1162 Y CA -0.759 57.340 58.100 -0.002 0.000 1.126 1162 Y CB 0.488 38.947 38.460 -0.001 0.000 1.197 1162 Y HN -0.193 nan 8.280 nan 0.000 0.574 1163 K N 1.235 121.673 120.400 0.063 0.000 2.168 1163 K HA 0.215 4.535 4.320 0.000 0.000 0.239 1163 K C -0.383 176.231 176.600 0.023 0.000 0.999 1163 K CA -1.059 55.255 56.287 0.044 0.000 0.900 1163 K CB 0.943 33.456 32.500 0.023 0.000 1.111 1163 K HN 0.154 nan 8.250 nan 0.000 0.452 1164 D N 0.999 121.412 120.400 0.021 0.000 2.399 1164 D HA -0.003 4.637 4.640 0.000 0.000 0.241 1164 D C -1.910 174.389 176.300 -0.001 0.000 1.133 1164 D CA -1.368 52.639 54.000 0.012 0.000 0.890 1164 D CB 0.628 41.436 40.800 0.013 0.000 1.201 1164 D HN 0.091 nan 8.370 nan 0.000 0.432 1165 P HA -0.246 nan 4.420 nan 0.000 0.220 1165 P C 1.229 178.521 177.300 -0.013 0.000 1.155 1165 P CA 1.948 65.040 63.100 -0.013 0.000 0.880 1165 P CB 0.062 31.758 31.700 -0.007 0.000 0.790 1166 Q N -2.002 117.795 119.800 -0.005 0.000 2.369 1166 Q HA -0.069 4.271 4.340 0.000 0.000 0.206 1166 Q C 1.285 177.283 176.000 -0.004 0.000 0.963 1166 Q CA 0.796 56.598 55.803 -0.002 0.000 0.894 1166 Q CB -0.443 28.296 28.738 0.003 0.000 0.965 1166 Q HN 0.315 nan 8.270 nan 0.000 0.475 1167 N N 0.333 119.030 118.700 -0.006 0.000 2.353 1167 N HA 0.018 4.758 4.740 0.000 0.000 0.185 1167 N C -0.623 174.877 175.510 -0.016 0.000 1.098 1167 N CA 0.368 53.414 53.050 -0.005 0.000 0.872 1167 N CB 0.494 38.983 38.487 0.003 0.000 0.970 1167 N HN 0.079 nan 8.380 nan 0.000 0.467 1168 K N 1.549 121.931 120.400 -0.030 0.000 2.262 1168 K HA 0.146 4.466 4.320 0.000 0.000 0.288 1168 K C -0.242 176.315 176.600 -0.073 0.000 1.090 1168 K CA -0.158 56.097 56.287 -0.053 0.000 0.918 1168 K CB 0.742 33.201 32.500 -0.069 0.000 1.139 1168 K HN -0.168 nan 8.250 nan 0.000 0.462 1169 K N 3.357 123.714 120.400 -0.071 0.000 2.312 1169 K HA 0.097 4.417 4.320 0.000 0.000 0.287 1169 K C -0.059 176.419 176.600 -0.203 0.000 1.062 1169 K CA -0.149 56.083 56.287 -0.093 0.000 0.934 1169 K CB 1.098 33.571 32.500 -0.044 0.000 1.027 1169 K HN 0.405 nan 8.250 nan 0.000 0.478 1170 K N 1.179 121.391 120.400 -0.314 0.000 2.143 1170 K HA 0.395 4.715 4.320 0.000 0.000 0.272 1170 K C 0.004 176.016 176.600 -0.980 0.000 1.001 1170 K CA -0.407 55.476 56.287 -0.673 0.000 0.915 1170 K CB 1.092 33.156 32.500 -0.726 0.000 1.047 1170 K HN 0.739 nan 8.250 nan 0.000 0.458 1171 G N 2.128 110.022 108.800 -1.511 0.000 2.816 1171 G HA2 0.561 4.521 3.960 0.000 0.000 0.288 1171 G HA3 0.561 4.521 3.960 0.000 0.000 0.288 1171 G C -1.729 172.097 174.900 -1.789 0.000 1.334 1171 G CA -0.728 43.434 45.100 -1.564 0.000 0.978 1171 G HN 0.558 nan 8.290 nan 0.000 0.493 1172 W N -0.366 120.641 121.300 -0.489 0.000 2.957 1172 W HA 0.395 5.055 4.660 -0.000 0.000 0.336 1172 W C -1.640 174.977 176.519 0.164 0.000 1.087 1172 W CA -1.436 55.812 57.345 -0.162 0.000 1.235 1172 W CB 2.456 31.776 29.460 -0.233 0.000 1.399 1172 W HN 0.618 nan 8.180 nan 0.000 0.480 1173 W N 4.222 125.636 121.300 0.190 0.000 2.520 1173 W HA 0.570 5.230 4.660 -0.000 0.000 0.323 1173 W C -1.590 174.933 176.519 0.008 0.000 1.062 1173 W CA -0.528 56.938 57.345 0.201 0.000 1.215 1173 W CB 0.860 30.425 29.460 0.174 0.000 1.340 1173 W HN 0.256 nan 8.180 nan 0.000 0.516 1174 Y N 3.664 123.799 120.300 -0.276 0.000 2.512 1174 Y HA 0.772 5.322 4.550 -0.000 0.000 0.348 1174 Y C 0.027 175.618 175.900 -0.514 0.000 0.990 1174 Y CA -1.416 56.594 58.100 -0.150 0.000 1.033 1174 Y CB 2.187 40.660 38.460 0.023 0.000 1.259 1174 Y HN 0.531 nan 8.280 nan 0.000 0.461 1175 A N 1.544 124.398 122.820 0.056 0.000 2.427 1175 A HA 0.438 4.758 4.320 0.000 0.000 0.298 1175 A C -2.020 175.578 177.584 0.024 0.000 1.036 1175 A CA -0.606 51.383 52.037 -0.080 0.000 0.701 1175 A CB 0.943 19.844 19.000 -0.166 0.000 1.250 1175 A HN 0.938 nan 8.150 nan 0.000 0.412 1176 H N 2.671 121.420 119.070 -0.536 0.000 2.581 1176 H HA 0.576 5.132 4.556 0.000 0.000 0.308 1176 H C -1.688 173.226 175.328 -0.690 0.000 1.040 1176 H CA -0.573 54.932 56.048 -0.905 0.000 1.231 1176 H CB 0.413 29.433 29.762 -1.235 0.000 1.396 1176 H HN 0.476 nan 8.280 nan 0.000 0.467 1177 F N 3.708 123.404 119.950 -0.422 0.000 2.405 1177 F HA 0.068 4.595 4.527 0.000 0.000 0.355 1177 F C 0.443 175.967 175.800 -0.460 0.000 1.121 1177 F CA -0.622 57.168 58.000 -0.349 0.000 1.112 1177 F CB 1.107 40.043 39.000 -0.107 0.000 1.126 1177 F HN 0.603 nan 8.300 nan 0.000 0.481 1178 D N 3.618 123.828 120.400 -0.317 0.000 2.479 1178 D HA 0.435 5.075 4.640 0.000 0.000 0.218 1178 D C 0.663 176.960 176.300 -0.005 0.000 1.131 1178 D CA 0.682 54.575 54.000 -0.178 0.000 0.916 1178 D CB 0.214 40.912 40.800 -0.171 0.000 1.022 1178 D HN 0.779 nan 8.370 nan 0.000 0.515 1179 G N 5.077 113.849 108.800 -0.047 0.000 2.550 1179 G HA2 -0.293 3.667 3.960 0.000 0.000 0.277 1179 G HA3 -0.293 3.667 3.960 0.000 0.000 0.277 1179 G C -1.459 173.315 174.900 -0.210 0.000 1.190 1179 G CA -0.062 44.970 45.100 -0.113 0.000 0.971 1179 G HN 0.470 nan 8.290 nan 0.000 0.559 1180 P HA 0.112 nan 4.420 nan 0.000 0.226 1180 P C 0.231 177.241 177.300 -0.483 0.000 1.153 1180 P CA 1.301 63.945 63.100 -0.760 0.000 0.777 1180 P CB 0.131 30.971 31.700 -1.433 0.000 0.794 1181 W N -0.163 121.237 121.300 0.166 0.000 2.573 1181 W HA 0.437 5.097 4.660 0.000 0.000 0.326 1181 W C 0.163 176.643 176.519 -0.065 0.000 1.049 1181 W CA -1.360 56.052 57.345 0.111 0.000 1.220 1181 W CB 0.762 30.230 29.460 0.014 0.000 1.373 1181 W HN -0.240 nan 8.180 nan 0.000 0.507 1182 I N 2.872 123.394 120.570 -0.079 0.000 2.618 1182 I HA 0.074 4.244 4.170 0.000 0.000 0.284 1182 I C 0.916 176.834 176.117 -0.331 0.000 1.146 1182 I CA 0.697 61.644 61.300 -0.588 0.000 1.425 1182 I CB 1.102 38.707 38.000 -0.659 0.000 1.383 1182 I HN 0.592 nan 8.210 nan 0.000 0.562 1183 A N 8.063 130.584 122.820 -0.498 0.000 1.993 1183 A HA 0.341 4.661 4.320 0.000 0.000 0.207 1183 A C 0.827 178.270 177.584 -0.234 0.000 1.224 1183 A CA 0.266 52.085 52.037 -0.363 0.000 0.749 1183 A CB 0.282 18.945 19.000 -0.561 0.000 0.884 1183 A HN 0.712 nan 8.150 nan 0.000 0.467 1184 R N -0.699 119.623 120.500 -0.298 0.000 2.651 1184 R HA 0.540 4.880 4.340 0.000 0.000 0.278 1184 R C -1.275 174.987 176.300 -0.064 0.000 1.010 1184 R CA -0.418 55.593 56.100 -0.148 0.000 0.896 1184 R CB 1.823 31.906 30.300 -0.363 0.000 1.211 1184 R HN 0.413 nan 8.270 nan 0.000 0.456 1185 Q N 2.936 122.791 119.800 0.092 0.000 2.394 1185 Q HA 0.641 4.981 4.340 0.000 0.000 0.273 1185 Q C -1.581 174.539 176.000 0.200 0.000 1.089 1185 Q CA -0.742 55.090 55.803 0.049 0.000 0.812 1185 Q CB 2.628 31.357 28.738 -0.015 0.000 1.353 1185 Q HN 0.605 nan 8.270 nan 0.000 0.438 1186 M N 2.558 122.214 119.600 0.093 0.000 2.371 1186 M HA 0.440 4.920 4.480 0.000 0.000 0.287 1186 M C -2.053 174.350 176.300 0.172 0.000 1.149 1186 M CA -0.196 55.193 55.300 0.149 0.000 0.929 1186 M CB 2.260 34.900 32.600 0.067 0.000 1.683 1186 M HN 0.670 nan 8.290 nan 0.000 0.470 1187 E N 4.295 124.620 120.200 0.208 0.000 2.255 1187 E HA 0.377 4.727 4.350 0.000 0.000 0.256 1187 E C -1.703 175.030 176.600 0.222 0.000 0.887 1187 E CA -0.765 55.800 56.400 0.274 0.000 0.782 1187 E CB 2.334 32.230 29.700 0.327 0.000 1.214 1187 E HN 0.485 nan 8.360 nan 0.000 0.417 1188 L N 4.135 125.515 121.223 0.261 0.000 2.265 1188 L HA 0.245 4.585 4.340 0.000 0.000 0.288 1188 L C -0.208 176.682 176.870 0.034 0.000 1.058 1188 L CA -0.019 54.950 54.840 0.215 0.000 0.809 1188 L CB 0.213 42.491 42.059 0.366 0.000 1.179 1188 L HN 0.477 nan 8.230 nan 0.000 0.429 1189 H N 4.767 123.973 119.070 0.226 0.000 2.569 1189 H HA 0.376 4.932 4.556 0.000 0.000 0.357 1189 H C -1.658 173.727 175.328 0.095 0.000 1.153 1189 H CA -1.514 54.642 56.048 0.179 0.000 1.193 1189 H CB 1.901 31.789 29.762 0.210 0.000 1.602 1189 H HN 0.407 nan 8.280 nan 0.000 0.523 1190 P HA -0.011 nan 4.420 nan 0.000 0.245 1190 P C 0.357 177.716 177.300 0.098 0.000 1.206 1190 P CA 0.700 63.856 63.100 0.093 0.000 0.781 1190 P CB 0.532 32.243 31.700 0.019 0.000 0.994 1191 D N -0.722 119.755 120.400 0.128 0.000 2.520 1191 D HA 0.071 4.712 4.640 0.000 0.000 0.223 1191 D C 0.319 176.658 176.300 0.065 0.000 1.186 1191 D CA 0.021 54.070 54.000 0.082 0.000 0.821 1191 D CB 0.327 41.167 40.800 0.066 0.000 1.072 1191 D HN 0.267 nan 8.370 nan 0.000 0.518 1192 K N -0.639 119.816 120.400 0.091 0.000 2.533 1192 K HA 0.651 4.971 4.320 0.000 0.000 0.284 1192 K C -3.176 173.476 176.600 0.087 0.000 1.025 1192 K CA -1.758 54.561 56.287 0.052 0.000 0.900 1192 K CB 0.344 32.830 32.500 -0.022 0.000 1.519 1192 K HN -0.340 nan 8.250 nan 0.000 0.432 1193 P HA 0.167 nan 4.420 nan 0.000 0.267 1193 P C -2.515 174.846 177.300 0.102 0.000 1.200 1193 P CA -0.781 62.353 63.100 0.058 0.000 0.772 1193 P CB -0.409 31.307 31.700 0.027 0.000 0.855 1194 P HA 0.105 nan 4.420 nan 0.000 0.265 1194 P C -0.383 176.949 177.300 0.053 0.000 1.193 1194 P CA 0.460 63.617 63.100 0.096 0.000 0.765 1194 P CB 0.197 31.897 31.700 -0.000 0.000 0.823 1195 I N 3.944 124.591 120.570 0.129 0.000 2.301 1195 I HA 0.185 4.355 4.170 0.000 0.000 0.292 1195 I C 0.161 176.261 176.117 -0.030 0.000 1.046 1195 I CA -0.218 61.120 61.300 0.063 0.000 1.282 1195 I CB 0.152 38.256 38.000 0.174 0.000 1.409 1195 I HN 0.076 nan 8.210 nan 0.000 0.484 1196 L N 7.779 128.857 121.223 -0.242 0.000 2.295 1196 L HA 0.628 4.968 4.340 0.000 0.000 0.285 1196 L C -0.620 176.050 176.870 -0.333 0.000 1.035 1196 L CA -0.566 54.038 54.840 -0.393 0.000 0.806 1196 L CB 1.322 42.802 42.059 -0.965 0.000 1.214 1196 L HN 0.448 nan 8.230 nan 0.000 0.426 1197 L N 4.362 125.640 121.223 0.092 0.000 2.464 1197 L HA 0.664 5.004 4.340 0.000 0.000 0.266 1197 L C -0.707 176.383 176.870 0.365 0.000 0.965 1197 L CA -0.923 54.057 54.840 0.235 0.000 0.833 1197 L CB 2.391 44.550 42.059 0.167 0.000 1.296 1197 L HN 0.372 nan 8.230 nan 0.000 0.405 1198 V N -0.021 120.129 119.914 0.394 0.000 2.680 1198 V HA 0.882 5.002 4.120 0.000 0.000 0.309 1198 V C 0.366 176.548 176.094 0.148 0.000 1.052 1198 V CA -0.829 61.641 62.300 0.283 0.000 0.908 1198 V CB 1.676 33.708 31.823 0.347 0.000 1.001 1198 V HN 0.848 nan 8.190 nan 0.000 0.431 1199 A N 3.022 125.882 122.820 0.067 0.000 2.567 1199 A HA 0.563 4.883 4.320 0.000 0.000 0.240 1199 A C 1.449 179.051 177.584 0.029 0.000 1.053 1199 A CA 1.165 53.217 52.037 0.025 0.000 0.755 1199 A CB -0.785 18.204 19.000 -0.019 0.000 0.978 1199 A HN 2.910 nan 8.150 nan 0.000 0.507 1200 G N 1.678 110.489 108.800 0.018 0.000 3.597 1200 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 1200 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 1200 G C 1.326 176.243 174.900 0.029 0.000 1.792 1200 G CA 0.757 45.864 45.100 0.012 0.000 1.219 1200 G HN 1.033 nan 8.290 nan 0.000 0.577 1201 K N 0.480 120.903 120.400 0.038 0.000 2.127 1201 K HA -0.207 4.113 4.320 0.000 0.000 0.212 1201 K C 1.002 177.647 176.600 0.074 0.000 1.050 1201 K CA 2.421 58.737 56.287 0.047 0.000 0.929 1201 K CB -0.262 32.263 32.500 0.042 0.000 0.715 1201 K HN 0.473 nan 8.250 nan 0.000 0.457 1202 D N 0.098 120.559 120.400 0.101 0.000 2.462 1202 D HA 0.011 4.651 4.640 0.000 0.000 0.221 1202 D C 0.381 176.734 176.300 0.089 0.000 1.173 1202 D CA -0.045 54.025 54.000 0.116 0.000 0.831 1202 D CB 0.460 41.364 40.800 0.174 0.000 1.001 1202 D HN 0.181 nan 8.370 nan 0.000 0.499 1203 D N 0.976 121.413 120.400 0.063 0.000 2.149 1203 D HA -0.173 4.467 4.640 0.000 0.000 0.194 1203 D C 2.166 178.499 176.300 0.056 0.000 1.001 1203 D CA 1.022 55.052 54.000 0.049 0.000 0.849 1203 D CB 0.067 40.883 40.800 0.026 0.000 0.939 1203 D HN 0.227 nan 8.370 nan 0.000 0.449 1204 M N 0.144 119.776 119.600 0.054 0.000 2.117 1204 M HA -0.086 4.394 4.480 0.000 0.000 0.262 1204 M C 1.956 178.294 176.300 0.064 0.000 1.065 1204 M CA 1.209 56.540 55.300 0.052 0.000 1.114 1204 M CB -0.693 31.934 32.600 0.044 0.000 1.361 1204 M HN 0.104 nan 8.290 nan 0.000 0.408 1205 E N -0.080 120.166 120.200 0.078 0.000 2.230 1205 E HA 0.078 4.428 4.350 0.000 0.000 0.192 1205 E C 0.623 177.291 176.600 0.114 0.000 0.987 1205 E CA 0.113 56.568 56.400 0.091 0.000 0.841 1205 E CB 0.201 29.960 29.700 0.099 0.000 0.783 1205 E HN 0.449 nan 8.360 nan 0.000 0.481 1206 M N 0.296 119.965 119.600 0.115 0.000 2.198 1206 M HA 0.044 4.524 4.480 0.000 0.000 0.315 1206 M C 0.429 176.818 176.300 0.148 0.000 1.134 1206 M CA -0.473 54.909 55.300 0.136 0.000 1.171 1206 M CB 0.709 33.368 32.600 0.099 0.000 1.413 1206 M HN 0.043 nan 8.290 nan 0.000 0.467 1207 C N 2.060 121.485 119.300 0.208 0.000 2.538 1207 C HA -0.032 4.428 4.460 0.000 0.000 0.408 1207 C C 1.299 176.384 174.990 0.157 0.000 1.421 1207 C CA 0.222 59.365 59.018 0.209 0.000 1.642 1207 C CB -0.750 27.193 27.740 0.339 0.000 2.553 1207 C HN 0.927 nan 8.230 nan 0.000 0.604 1208 E N 2.607 122.885 120.200 0.131 0.000 2.472 1208 E HA 0.185 4.535 4.350 0.000 0.000 0.196 1208 E C -0.037 176.650 176.600 0.145 0.000 1.033 1208 E CA 0.009 56.482 56.400 0.121 0.000 0.886 1208 E CB 0.194 29.946 29.700 0.087 0.000 0.944 1208 E HN 0.709 nan 8.360 nan 0.000 0.492 1209 L N 2.752 124.065 121.223 0.151 0.000 2.380 1209 L HA 0.157 4.498 4.340 0.000 0.000 0.273 1209 L C 0.457 177.459 176.870 0.219 0.000 1.138 1209 L CA -0.824 54.102 54.840 0.143 0.000 0.832 1209 L CB 0.102 42.214 42.059 0.088 0.000 1.124 1209 L HN 0.112 nan 8.230 nan 0.000 0.454 1210 N N 2.217 121.016 118.700 0.164 0.000 2.317 1210 N HA 0.016 4.756 4.740 0.000 0.000 0.245 1210 N C 0.707 176.175 175.510 -0.069 0.000 1.294 1210 N CA -0.539 52.581 53.050 0.116 0.000 0.924 1210 N CB 0.522 38.982 38.487 -0.045 0.000 1.186 1210 N HN 0.503 nan 8.380 nan 0.000 0.495 1211 L N -0.555 120.472 121.223 -0.326 0.000 1.990 1211 L HA -0.152 4.188 4.340 0.000 0.000 0.213 1211 L C 1.927 178.518 176.870 -0.465 0.000 1.072 1211 L CA 1.931 56.310 54.840 -0.768 0.000 0.755 1211 L CB -1.092 40.473 42.059 -0.824 0.000 0.889 1211 L HN 0.646 nan 8.230 nan 0.000 0.432 1212 E N 0.075 120.090 120.200 -0.308 0.000 2.153 1212 E HA -0.212 4.138 4.350 0.000 0.000 0.194 1212 E C 1.879 178.380 176.600 -0.165 0.000 0.988 1212 E CA 1.345 57.614 56.400 -0.217 0.000 0.811 1212 E CB -0.108 29.492 29.700 -0.167 0.000 0.746 1212 E HN 0.818 nan 8.360 nan 0.000 0.466 1213 E N 0.167 120.288 120.200 -0.132 0.000 2.489 1213 E HA -0.031 4.319 4.350 0.000 0.000 0.193 1213 E C 1.434 177.981 176.600 -0.088 0.000 1.057 1213 E CA 0.877 57.226 56.400 -0.084 0.000 0.866 1213 E CB -0.118 29.559 29.700 -0.040 0.000 0.916 1213 E HN 0.121 nan 8.360 nan 0.000 0.500 1214 T N -2.586 111.885 114.554 -0.139 0.000 2.976 1214 T HA 0.207 4.557 4.350 0.000 0.000 0.257 1214 T C 1.754 176.354 174.700 -0.166 0.000 1.051 1214 T CA 0.626 62.641 62.100 -0.143 0.000 1.141 1214 T CB -0.092 68.669 68.868 -0.178 0.000 0.881 1214 T HN 0.354 nan 8.240 nan 0.000 0.461 1215 G N 1.201 109.883 108.800 -0.196 0.000 2.147 1215 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 1215 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 1215 G C 0.659 175.444 174.900 -0.193 0.000 1.005 1215 G CA 0.462 45.463 45.100 -0.164 0.000 0.713 1215 G HN 0.549 nan 8.290 nan 0.000 0.515 1216 L N 0.479 121.500 121.223 -0.338 0.000 2.156 1216 L HA -0.020 4.320 4.340 0.000 0.000 0.208 1216 L C 3.143 179.862 176.870 -0.252 0.000 1.095 1216 L CA 2.090 56.670 54.840 -0.432 0.000 0.770 1216 L CB -0.566 40.904 42.059 -0.983 0.000 0.914 1216 L HN 0.527 nan 8.230 nan 0.000 0.439 1217 T N -3.288 111.131 114.554 -0.225 0.000 3.051 1217 T HA -0.137 4.213 4.350 0.000 0.000 0.269 1217 T C 1.890 176.613 174.700 0.038 0.000 1.127 1217 T CA 0.685 62.812 62.100 0.044 0.000 1.107 1217 T CB -0.161 68.705 68.868 -0.003 0.000 0.898 1217 T HN 0.298 nan 8.240 nan 0.000 0.517 1218 R N 0.313 120.803 120.500 -0.018 0.000 2.189 1218 R HA 0.244 4.584 4.340 0.000 0.000 0.203 1218 R C 0.689 176.999 176.300 0.016 0.000 1.012 1218 R CA 0.141 56.236 56.100 -0.008 0.000 1.015 1218 R CB 0.076 30.355 30.300 -0.036 0.000 0.938 1218 R HN 0.220 nan 8.270 nan 0.000 0.472 1219 K N 2.021 122.436 120.400 0.026 0.000 2.339 1219 K HA 0.041 4.361 4.320 0.000 0.000 0.286 1219 K C -0.379 176.271 176.600 0.083 0.000 1.050 1219 K CA -0.094 56.220 56.287 0.045 0.000 0.956 1219 K CB 0.640 33.164 32.500 0.040 0.000 0.990 1219 K HN -0.146 nan 8.250 nan 0.000 0.475 1220 R N 3.025 123.563 120.500 0.062 0.000 2.489 1220 R HA 0.154 4.494 4.340 0.000 0.000 0.287 1220 R C 0.503 176.853 176.300 0.084 0.000 1.053 1220 R CA 1.422 57.562 56.100 0.066 0.000 1.036 1220 R CB 0.012 30.338 30.300 0.045 0.000 0.966 1220 R HN 0.952 nan 8.270 nan 0.000 0.432 1221 G N 2.281 111.137 108.800 0.093 0.000 2.184 1221 G HA2 -0.382 3.578 3.960 0.000 0.000 0.264 1221 G HA3 -0.382 3.578 3.960 0.000 0.000 0.264 1221 G C 0.652 175.639 174.900 0.145 0.000 0.975 1221 G CA 0.511 45.672 45.100 0.101 0.000 0.642 1221 G HN 0.777 nan 8.290 nan 0.000 0.536 1222 A N -0.155 122.781 122.820 0.194 0.000 1.903 1222 A HA 0.451 4.771 4.320 0.000 0.000 0.213 1222 A C 1.127 178.923 177.584 0.354 0.000 1.185 1222 A CA 1.628 53.847 52.037 0.303 0.000 0.628 1222 A CB -0.089 19.121 19.000 0.350 0.000 0.830 1222 A HN 0.695 nan 8.150 nan 0.000 0.446 1223 E N 0.263 120.612 120.200 0.248 0.000 2.373 1223 E HA 0.423 4.773 4.350 0.000 0.000 0.267 1223 E C -0.427 176.161 176.600 -0.019 0.000 1.032 1223 E CA -0.228 56.129 56.400 -0.072 0.000 0.889 1223 E CB 0.387 29.987 29.700 -0.167 0.000 0.984 1223 E HN 0.534 nan 8.360 nan 0.000 0.425 1224 I N 0.540 121.080 120.570 -0.050 0.000 3.002 1224 I HA 0.415 4.585 4.170 0.000 0.000 0.310 1224 I C -0.748 175.355 176.117 -0.024 0.000 1.087 1224 I CA -1.355 59.959 61.300 0.024 0.000 1.017 1224 I CB 1.234 39.311 38.000 0.128 0.000 1.226 1224 I HN 0.379 nan 8.210 nan 0.000 0.443 1225 L N 2.622 123.810 121.223 -0.057 0.000 2.464 1225 L HA 0.288 4.628 4.340 0.000 0.000 0.264 1225 L C -1.472 175.195 176.870 -0.338 0.000 1.199 1225 L CA -1.195 53.565 54.840 -0.134 0.000 0.818 1225 L CB 0.284 42.280 42.059 -0.106 0.000 1.102 1225 L HN 0.475 nan 8.230 nan 0.000 0.473 1226 P HA -0.231 nan 4.420 nan 0.000 0.216 1226 P C 1.385 178.311 177.300 -0.624 0.000 1.157 1226 P CA 1.187 63.599 63.100 -1.147 0.000 0.880 1226 P CB -0.081 31.202 31.700 -0.695 0.000 0.791 1227 R N 0.712 121.021 120.500 -0.318 0.000 2.120 1227 R HA -0.161 4.179 4.340 0.000 0.000 0.234 1227 R C 1.816 178.036 176.300 -0.133 0.000 1.123 1227 R CA 1.765 57.757 56.100 -0.180 0.000 0.975 1227 R CB -1.100 29.129 30.300 -0.118 0.000 0.866 1227 R HN 0.285 nan 8.270 nan 0.000 0.446 1228 Q N -0.514 119.214 119.800 -0.120 0.000 2.170 1228 Q HA -0.148 4.192 4.340 0.000 0.000 0.203 1228 Q C 1.873 177.849 176.000 -0.040 0.000 0.976 1228 Q CA 1.826 57.595 55.803 -0.056 0.000 0.858 1228 Q CB -0.213 28.524 28.738 -0.000 0.000 0.907 1228 Q HN 0.370 nan 8.270 nan 0.000 0.433 1229 F N 1.484 121.311 119.950 -0.205 0.000 2.118 1229 F HA -0.126 4.401 4.527 0.000 0.000 0.293 1229 F C 2.160 177.854 175.800 -0.178 0.000 1.102 1229 F CA 0.944 58.835 58.000 -0.181 0.000 1.247 1229 F CB 0.207 39.141 39.000 -0.112 0.000 1.017 1229 F HN -0.090 nan 8.300 nan 0.000 0.475 1230 E N 0.810 121.069 120.200 0.100 0.000 2.097 1230 E HA -0.265 4.085 4.350 0.000 0.000 0.196 1230 E C 2.022 178.649 176.600 0.044 0.000 1.000 1230 E CA 1.857 58.325 56.400 0.113 0.000 0.804 1230 E CB -0.637 29.072 29.700 0.016 0.000 0.740 1230 E HN 0.625 nan 8.360 nan 0.000 0.454 1231 E N 0.032 120.200 120.200 -0.053 0.000 2.077 1231 E HA -0.144 4.206 4.350 0.000 0.000 0.193 1231 E C 2.076 178.600 176.600 -0.126 0.000 0.989 1231 E CA 0.678 57.032 56.400 -0.076 0.000 0.800 1231 E CB 0.001 29.645 29.700 -0.093 0.000 0.746 1231 E HN 0.172 nan 8.360 nan 0.000 0.452 1232 I N 0.409 120.839 120.570 -0.233 0.000 2.286 1232 I HA -0.229 3.941 4.170 0.000 0.000 0.245 1232 I C 2.186 178.137 176.117 -0.277 0.000 1.104 1232 I CA 1.005 62.105 61.300 -0.334 0.000 1.397 1232 I CB -1.296 36.325 38.000 -0.633 0.000 1.072 1232 I HN 0.420 nan 8.210 nan 0.000 0.417 1233 W N 2.670 123.682 121.300 -0.480 0.000 2.333 1233 W HA -0.238 4.422 4.660 0.000 0.000 0.316 1233 W C 2.217 178.640 176.519 -0.161 0.000 1.215 1233 W CA 1.728 58.870 57.345 -0.338 0.000 1.278 1233 W CB -0.101 29.230 29.460 -0.214 0.000 1.154 1233 W HN 0.238 nan 8.180 nan 0.000 0.486 1234 E N -0.130 120.073 120.200 0.005 0.000 2.077 1234 E HA -0.214 4.136 4.350 0.000 0.000 0.193 1234 E C 2.190 178.710 176.600 -0.134 0.000 0.989 1234 E CA 1.193 57.555 56.400 -0.064 0.000 0.800 1234 E CB -0.343 29.375 29.700 0.029 0.000 0.746 1234 E HN 0.251 nan 8.360 nan 0.000 0.452 1235 R N -0.210 120.211 120.500 -0.131 0.000 2.237 1235 R HA -0.037 4.303 4.340 0.000 0.000 0.219 1235 R C 1.694 177.899 176.300 -0.157 0.000 1.080 1235 R CA 0.565 56.588 56.100 -0.128 0.000 0.995 1235 R CB -0.123 30.106 30.300 -0.118 0.000 0.875 1235 R HN 0.231 nan 8.270 nan 0.000 0.462 1236 C N -0.320 118.842 119.300 -0.231 0.000 2.697 1236 C HA 0.229 4.689 4.460 0.000 0.000 0.267 1236 C C 1.366 176.185 174.990 -0.286 0.000 1.278 1236 C CA 0.405 59.268 59.018 -0.259 0.000 1.708 1236 C CB -0.437 27.104 27.740 -0.330 0.000 1.860 1236 C HN 0.773 nan 8.230 nan 0.000 0.589 1237 G N 0.616 109.250 108.800 -0.276 0.000 2.149 1237 G HA2 -0.174 3.786 3.960 0.000 0.000 0.235 1237 G HA3 -0.174 3.786 3.960 0.000 0.000 0.235 1237 G C 0.841 175.532 174.900 -0.348 0.000 1.018 1237 G CA 0.413 45.375 45.100 -0.230 0.000 0.728 1237 G HN 0.558 nan 8.290 nan 0.000 0.508 1238 G N -0.034 108.355 108.800 -0.685 0.000 2.421 1238 G HA2 0.054 4.014 3.960 0.000 0.000 0.217 1238 G HA3 0.054 4.014 3.960 0.000 0.000 0.217 1238 G C 1.775 176.429 174.900 -0.410 0.000 1.143 1238 G CA 1.181 45.498 45.100 -1.304 0.000 0.784 1238 G HN 0.604 nan 8.290 nan 0.000 0.541 1239 I N 0.212 120.704 120.570 -0.129 0.000 2.179 1239 I HA -0.212 3.958 4.170 0.000 0.000 0.242 1239 I C 2.943 179.108 176.117 0.081 0.000 1.088 1239 I CA 1.214 62.581 61.300 0.113 0.000 1.357 1239 I CB -0.052 37.996 38.000 0.080 0.000 1.051 1239 I HN 0.153 nan 8.210 nan 0.000 0.409 1240 Q N -0.610 119.199 119.800 0.015 0.000 2.172 1240 Q HA -0.189 4.152 4.340 0.000 0.000 0.200 1240 Q C 1.891 177.912 176.000 0.036 0.000 0.964 1240 Q CA 1.264 57.078 55.803 0.018 0.000 0.855 1240 Q CB -0.471 28.264 28.738 -0.003 0.000 0.918 1240 Q HN 0.521 nan 8.270 nan 0.000 0.444 1241 Y N 0.381 120.632 120.300 -0.082 0.000 2.114 1241 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 1241 Y C 1.869 177.801 175.900 0.054 0.000 1.143 1241 Y CA 1.319 59.388 58.100 -0.052 0.000 1.135 1241 Y CB -0.238 38.126 38.460 -0.160 0.000 0.980 1241 Y HN 0.195 nan 8.280 nan 0.000 0.499 1242 L N 0.697 122.076 121.223 0.261 0.000 2.046 1242 L HA -0.216 4.124 4.340 0.000 0.000 0.208 1242 L C 2.407 179.326 176.870 0.081 0.000 1.077 1242 L CA 2.043 57.030 54.840 0.246 0.000 0.747 1242 L CB -1.061 41.258 42.059 0.434 0.000 0.896 1242 L HN 0.406 nan 8.230 nan 0.000 0.432 1243 Q N -1.399 118.442 119.800 0.068 0.000 2.084 1243 Q HA -0.228 4.113 4.340 0.000 0.000 0.202 1243 Q C 2.415 178.401 176.000 -0.022 0.000 0.978 1243 Q CA 1.928 57.746 55.803 0.026 0.000 0.844 1243 Q CB -0.162 28.593 28.738 0.030 0.000 0.898 1243 Q HN 0.629 nan 8.270 nan 0.000 0.426 1244 S N -0.459 115.203 115.700 -0.063 0.000 2.359 1244 S HA -0.187 4.283 4.470 0.000 0.000 0.224 1244 S C 1.915 176.443 174.600 -0.120 0.000 1.035 1244 S CA 1.318 59.458 58.200 -0.100 0.000 1.018 1244 S CB -0.350 62.765 63.200 -0.143 0.000 0.876 1244 S HN 0.529 nan 8.310 nan 0.000 0.448 1245 A N 0.839 123.553 122.820 -0.176 0.000 2.015 1245 A HA 0.066 4.386 4.320 0.000 0.000 0.219 1245 A C 2.089 179.637 177.584 -0.060 0.000 1.163 1245 A CA 1.245 53.197 52.037 -0.142 0.000 0.646 1245 A CB -0.645 18.249 19.000 -0.177 0.000 0.806 1245 A HN 0.634 nan 8.150 nan 0.000 0.448 1246 I N -0.503 120.047 120.570 -0.033 0.000 2.133 1246 I HA -0.246 3.924 4.170 0.000 0.000 0.238 1246 I C 2.459 178.565 176.117 -0.019 0.000 1.074 1246 I CA 1.655 62.948 61.300 -0.012 0.000 1.342 1246 I CB -0.403 37.600 38.000 0.005 0.000 1.053 1246 I HN 0.387 nan 8.210 nan 0.000 0.404 1247 E N 0.389 120.575 120.200 -0.023 0.000 2.204 1247 E HA -0.169 4.181 4.350 0.000 0.000 0.195 1247 E C 1.772 178.357 176.600 -0.024 0.000 0.990 1247 E CA 1.503 57.890 56.400 -0.020 0.000 0.821 1247 E CB -0.089 29.599 29.700 -0.020 0.000 0.750 1247 E HN 0.483 nan 8.360 nan 0.000 0.477 1248 S N 0.266 115.946 115.700 -0.033 0.000 2.660 1248 S HA 0.187 4.657 4.470 0.000 0.000 0.227 1248 S C 0.339 174.924 174.600 -0.026 0.000 0.948 1248 S CA -0.425 57.756 58.200 -0.031 0.000 0.948 1248 S CB 0.187 63.363 63.200 -0.041 0.000 0.779 1248 S HN 0.047 nan 8.310 nan 0.000 0.487 1249 R N 0.833 121.320 120.500 -0.022 0.000 3.322 1249 R HA -0.173 4.167 4.340 0.000 0.000 0.253 1249 R C 0.372 176.661 176.300 -0.018 0.000 0.987 1249 R CA 1.002 57.092 56.100 -0.018 0.000 0.666 1249 R CB -2.685 27.606 30.300 -0.014 0.000 1.072 1249 R HN 0.732 nan 8.270 nan 0.000 0.447 1250 Q N -1.505 118.281 119.800 -0.023 0.000 2.189 1250 Q HA 0.388 4.728 4.340 0.000 0.000 0.223 1250 Q C 0.006 176.000 176.000 -0.010 0.000 0.828 1250 Q CA 0.502 56.293 55.803 -0.020 0.000 0.967 1250 Q CB 1.126 29.844 28.738 -0.033 0.000 1.139 1250 Q HN 0.426 nan 8.270 nan 0.000 0.497 1251 A N 1.513 124.328 122.820 -0.008 0.000 2.276 1251 A HA 0.475 4.795 4.320 0.000 0.000 0.316 1251 A C -0.449 177.137 177.584 0.003 0.000 1.229 1251 A CA -0.472 51.570 52.037 0.008 0.000 0.851 1251 A CB 0.465 19.475 19.000 0.017 0.000 1.165 1251 A HN 0.224 nan 8.150 nan 0.000 0.513 1252 R N 3.132 123.633 120.500 0.002 0.000 2.537 1252 R HA 0.311 4.651 4.340 0.000 0.000 0.280 1252 R C -2.554 173.744 176.300 -0.003 0.000 1.058 1252 R CA -0.946 55.146 56.100 -0.012 0.000 1.057 1252 R CB 0.150 30.433 30.300 -0.028 0.000 0.973 1252 R HN 0.397 nan 8.270 nan 0.000 0.438 1253 P HA 0.079 nan 4.420 nan 0.000 0.271 1253 P C -1.120 176.188 177.300 0.013 0.000 1.233 1253 P CA 0.026 63.128 63.100 0.004 0.000 0.764 1253 P CB 1.319 33.018 31.700 -0.001 0.000 0.825 1254 T N -0.430 114.142 114.554 0.030 0.000 2.812 1254 T HA 0.237 4.587 4.350 0.000 0.000 0.294 1254 T C 0.586 175.350 174.700 0.106 0.000 1.159 1254 T CA -0.564 61.571 62.100 0.059 0.000 1.008 1254 T CB 0.452 69.333 68.868 0.021 0.000 1.289 1254 T HN 0.212 nan 8.240 nan 0.000 0.514 1255 Y N 1.251 121.572 120.300 0.034 0.000 2.181 1255 Y HA -0.078 4.472 4.550 0.000 0.000 0.284 1255 Y C 2.656 178.611 175.900 0.091 0.000 1.179 1255 Y CA 2.585 60.729 58.100 0.073 0.000 1.179 1255 Y CB -0.800 37.725 38.460 0.108 0.000 0.973 1255 Y HN 0.830 nan 8.280 nan 0.000 0.519 1256 A N -0.605 122.349 122.820 0.223 0.000 1.898 1256 A HA -0.190 4.130 4.320 0.000 0.000 0.216 1256 A C 2.318 179.924 177.584 0.036 0.000 1.181 1256 A CA 2.343 54.455 52.037 0.124 0.000 0.620 1256 A CB -1.476 17.614 19.000 0.150 0.000 0.819 1256 A HN 0.615 nan 8.150 nan 0.000 0.442 1257 T N -2.048 112.528 114.554 0.037 0.000 2.777 1257 T HA 0.056 4.407 4.350 0.000 0.000 0.266 1257 T C 1.992 176.681 174.700 -0.019 0.000 1.040 1257 T CA 1.638 63.752 62.100 0.025 0.000 1.141 1257 T CB -0.710 68.174 68.868 0.026 0.000 0.868 1257 T HN 0.591 nan 8.240 nan 0.000 0.444 1258 A N 2.014 124.801 122.820 -0.056 0.000 1.948 1258 A HA -0.026 4.294 4.320 0.000 0.000 0.220 1258 A C 2.488 179.985 177.584 -0.145 0.000 1.177 1258 A CA 1.944 53.922 52.037 -0.100 0.000 0.636 1258 A CB -0.750 18.174 19.000 -0.127 0.000 0.815 1258 A HN 0.454 nan 8.150 nan 0.000 0.449 1259 M N -1.017 118.459 119.600 -0.207 0.000 2.200 1259 M HA 0.060 4.541 4.480 0.000 0.000 0.265 1259 M C 2.176 178.435 176.300 -0.067 0.000 1.066 1259 M CA 1.021 56.210 55.300 -0.186 0.000 1.127 1259 M CB -1.206 31.253 32.600 -0.235 0.000 1.379 1259 M HN 0.465 nan 8.290 nan 0.000 0.420 1260 L N -0.276 120.935 121.223 -0.021 0.000 2.109 1260 L HA -0.207 4.133 4.340 0.000 0.000 0.207 1260 L C 2.367 179.241 176.870 0.006 0.000 1.086 1260 L CA 1.163 56.016 54.840 0.021 0.000 0.760 1260 L CB -0.155 41.943 42.059 0.065 0.000 0.910 1260 L HN 0.385 nan 8.230 nan 0.000 0.437 1261 Q N -0.757 119.039 119.800 -0.007 0.000 2.230 1261 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 1261 Q C 1.726 177.717 176.000 -0.015 0.000 0.963 1261 Q CA 1.477 57.275 55.803 -0.008 0.000 0.866 1261 Q CB -0.039 28.693 28.738 -0.011 0.000 0.931 1261 Q HN 0.486 nan 8.270 nan 0.000 0.452 1262 N N -0.238 118.445 118.700 -0.028 0.000 2.062 1262 N HA -0.105 4.635 4.740 0.000 0.000 0.191 1262 N C 0.039 175.539 175.510 -0.017 0.000 1.042 1262 N CA 1.048 54.081 53.050 -0.027 0.000 0.845 1262 N CB 0.134 38.594 38.487 -0.045 0.000 1.024 1262 N HN -0.025 nan 8.380 nan 0.000 0.424 1263 L N 0.000 121.214 121.223 -0.014 0.000 2.949 1263 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1263 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 1263 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 1263 L HN 0.000 nan 8.230 nan 0.000 0.502