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 1qg3_1_A DATA FIRST_RESID 1126 DATA SEQUENCE DLGAPQNPNA KAAGSRKIHF NWLPPSGKPM GYRVKYWIQG DSESEAHLLD DATA SEQUENCE SKVPSVELTN LYPYCDYEMK VCAYGAQGEG PYSSLVSCRT HQEVPSEPGR DATA SEQUENCE LAFNVVSSTV TQLSWAEPAE TNGEITAYEV CYGLVNDDNR PIGPMKKVLV DATA SEQUENCE DNPKNRMLLI ENLRESQPYR YTVKARNGAG WGPEREAIIN LATQP 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 1126 D HA 0.000 nan 4.640 nan 0.000 0.175 1126 D C 0.000 176.300 176.300 0.000 0.000 2.045 1126 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1126 D CB 0.000 nan 40.800 nan 0.000 0.688 1127 L N 1.594 122.814 121.223 -0.005 0.000 2.416 1127 L HA 0.584 4.925 4.340 0.001 0.000 0.272 1127 L C 1.659 178.527 176.870 -0.003 0.000 1.161 1127 L CA -0.038 54.797 54.840 -0.009 0.000 0.845 1127 L CB 1.057 43.100 42.059 -0.026 0.000 1.119 1127 L HN 0.763 nan 8.230 nan 0.000 0.464 1128 G N 1.636 110.440 108.800 0.007 0.000 2.588 1128 G HA2 0.528 4.489 3.960 0.001 0.000 0.281 1128 G HA3 0.528 4.489 3.960 0.001 0.000 0.281 1128 G C -0.481 174.424 174.900 0.009 0.000 1.236 1128 G CA -0.364 44.744 45.100 0.013 0.000 0.969 1128 G HN 0.786 nan 8.290 nan 0.000 0.504 1129 A N 0.380 123.207 122.820 0.012 0.000 2.363 1129 A HA 0.651 4.971 4.320 0.001 0.000 0.270 1129 A C -2.193 175.395 177.584 0.006 0.000 1.121 1129 A CA -1.154 50.884 52.037 0.002 0.000 0.800 1129 A CB 0.430 19.444 19.000 0.022 0.000 1.052 1129 A HN 0.433 nan 8.150 nan 0.000 0.493 1130 P HA 0.068 nan 4.420 nan 0.000 0.266 1130 P C -0.425 176.886 177.300 0.018 0.000 1.195 1130 P CA 0.324 63.404 63.100 -0.033 0.000 0.768 1130 P CB 0.458 31.959 31.700 -0.331 0.000 0.838 1131 Q N 2.071 121.914 119.800 0.071 0.000 2.204 1131 Q HA 0.250 4.591 4.340 0.001 0.000 0.254 1131 Q C 0.230 176.286 176.000 0.094 0.000 0.981 1131 Q CA -0.551 55.295 55.803 0.072 0.000 0.897 1131 Q CB 0.489 29.262 28.738 0.059 0.000 1.273 1131 Q HN 0.357 nan 8.270 nan 0.000 0.464 1132 N N 0.538 119.286 118.700 0.082 0.000 2.686 1132 N HA -0.133 4.608 4.740 0.001 0.000 0.261 1132 N C -2.412 173.174 175.510 0.127 0.000 1.001 1132 N CA 0.416 53.517 53.050 0.085 0.000 0.764 1132 N CB -1.322 37.200 38.487 0.057 0.000 0.898 1132 N HN 0.391 nan 8.380 nan 0.000 0.544 1133 P HA 0.101 nan 4.420 nan 0.000 0.267 1133 P C -0.114 177.363 177.300 0.294 0.000 1.205 1133 P CA 0.337 63.622 63.100 0.308 0.000 0.765 1133 P CB 0.682 32.601 31.700 0.364 0.000 0.828 1134 N N 1.761 120.662 118.700 0.335 0.000 2.260 1134 N HA 0.613 5.353 4.740 0.001 0.000 0.293 1134 N C -1.951 173.726 175.510 0.279 0.000 1.058 1134 N CA -0.648 52.532 53.050 0.218 0.000 0.824 1134 N CB 1.903 40.454 38.487 0.108 0.000 1.551 1134 N HN 0.427 nan 8.380 nan 0.000 0.475 1135 A N 2.118 125.023 122.820 0.141 0.000 2.475 1135 A HA 0.827 5.148 4.320 0.001 0.000 0.301 1135 A C -1.386 176.217 177.584 0.032 0.000 1.059 1135 A CA -0.712 51.369 52.037 0.074 0.000 0.710 1135 A CB 1.191 20.135 19.000 -0.093 0.000 1.288 1135 A HN 0.806 nan 8.150 nan 0.000 0.408 1136 K N 0.654 121.076 120.400 0.038 0.000 2.557 1136 K HA 0.743 5.064 4.320 0.001 0.000 0.261 1136 K C -0.496 176.092 176.600 -0.020 0.000 0.932 1136 K CA -0.353 55.945 56.287 0.019 0.000 0.829 1136 K CB 1.835 34.373 32.500 0.064 0.000 1.358 1136 K HN 1.314 nan 8.250 nan 0.000 0.430 1137 A N 1.717 124.465 122.820 -0.120 0.000 2.520 1137 A HA 0.487 4.808 4.320 0.001 0.000 0.245 1137 A C -0.083 177.426 177.584 -0.125 0.000 1.072 1137 A CA 0.312 52.189 52.037 -0.266 0.000 0.761 1137 A CB -0.229 18.347 19.000 -0.707 0.000 1.004 1137 A HN 0.926 nan 8.150 nan 0.000 0.499 1138 A N 3.007 125.804 122.820 -0.038 0.000 2.569 1138 A HA 0.726 5.047 4.320 0.001 0.000 0.282 1138 A C 0.603 178.242 177.584 0.091 0.000 1.165 1138 A CA 0.449 52.525 52.037 0.066 0.000 0.747 1138 A CB 0.052 19.077 19.000 0.043 0.000 1.215 1138 A HN 2.922 nan 8.150 nan 0.000 0.431 1139 G N 0.848 109.758 108.800 0.183 0.000 2.693 1139 G HA2 0.150 4.111 3.960 0.001 0.000 0.226 1139 G HA3 0.150 4.111 3.960 0.001 0.000 0.226 1139 G C 0.386 175.390 174.900 0.173 0.000 1.354 1139 G CA -0.052 45.129 45.100 0.134 0.000 0.873 1139 G HN 2.029 nan 8.290 nan 0.000 0.562 1140 S N 0.015 115.770 115.700 0.093 0.000 2.505 1140 S HA 0.472 4.943 4.470 0.001 0.000 0.276 1140 S C 1.349 175.978 174.600 0.049 0.000 1.274 1140 S CA 0.892 59.141 58.200 0.081 0.000 1.053 1140 S CB -0.029 63.199 63.200 0.047 0.000 0.919 1140 S HN 1.273 nan 8.310 nan 0.000 0.490 1141 R N 1.439 121.974 120.500 0.058 0.000 3.502 1141 R HA -0.200 4.140 4.340 0.001 0.000 0.266 1141 R C -0.443 175.832 176.300 -0.043 0.000 1.077 1141 R CA 1.517 57.629 56.100 0.019 0.000 0.718 1141 R CB -2.002 28.298 30.300 -0.000 0.000 1.120 1141 R HN 0.834 nan 8.270 nan 0.000 0.457 1142 K N -0.712 119.658 120.400 -0.050 0.000 2.548 1142 K HA 0.712 5.033 4.320 0.001 0.000 0.282 1142 K C -0.849 175.681 176.600 -0.116 0.000 1.006 1142 K CA -1.084 55.139 56.287 -0.106 0.000 0.892 1142 K CB 1.906 34.364 32.500 -0.070 0.000 1.499 1142 K HN -0.001 nan 8.250 nan 0.000 0.433 1143 I N 1.099 121.582 120.570 -0.145 0.000 2.569 1143 I HA 0.196 4.366 4.170 0.001 0.000 0.290 1143 I C -1.274 174.835 176.117 -0.013 0.000 1.088 1143 I CA -0.977 60.258 61.300 -0.109 0.000 1.047 1143 I CB 2.141 40.019 38.000 -0.203 0.000 1.237 1143 I HN 0.725 nan 8.210 nan 0.000 0.421 1144 H N 6.417 125.463 119.070 -0.040 0.000 2.652 1144 H HA 0.400 4.957 4.556 0.001 0.000 0.298 1144 H C -1.692 173.698 175.328 0.104 0.000 1.076 1144 H CA -0.201 55.849 56.048 0.003 0.000 1.360 1144 H CB 0.682 30.433 29.762 -0.017 0.000 1.421 1144 H HN 0.341 nan 8.280 nan 0.000 0.464 1145 F N 7.581 127.263 119.950 -0.448 0.000 2.449 1145 F HA 0.377 4.905 4.527 0.002 0.000 0.342 1145 F C -1.273 174.279 175.800 -0.413 0.000 1.127 1145 F CA -1.150 56.681 58.000 -0.281 0.000 0.975 1145 F CB 0.642 39.619 39.000 -0.038 0.000 1.146 1145 F HN 0.788 nan 8.300 nan 0.000 0.444 1146 N N 4.099 122.551 118.700 -0.414 0.000 2.469 1146 N HA 0.652 5.392 4.740 0.001 0.000 0.286 1146 N C -1.623 173.644 175.510 -0.404 0.000 1.275 1146 N CA -0.500 52.101 53.050 -0.748 0.000 0.790 1146 N CB 2.600 40.751 38.487 -0.561 0.000 1.446 1146 N HN 0.726 nan 8.380 nan 0.000 0.501 1147 W N -1.728 119.314 121.300 -0.431 0.000 2.937 1147 W HA 0.604 5.264 4.660 0.001 0.000 0.360 1147 W C -2.283 174.078 176.519 -0.263 0.000 1.215 1147 W CA -0.988 56.156 57.345 -0.335 0.000 1.183 1147 W CB 0.363 29.553 29.460 -0.450 0.000 1.458 1147 W HN 0.230 nan 8.180 nan 0.000 0.574 1148 L N 2.881 124.159 121.223 0.091 0.000 2.275 1148 L HA 0.543 4.884 4.340 0.001 0.000 0.288 1148 L C -2.027 174.929 176.870 0.143 0.000 1.046 1148 L CA -2.249 52.613 54.840 0.036 0.000 0.805 1148 L CB 0.572 42.654 42.059 0.038 0.000 1.193 1148 L HN 0.124 nan 8.230 nan 0.000 0.426 1149 P HA 0.051 nan 4.420 nan 0.000 0.265 1149 P C -2.430 174.974 177.300 0.173 0.000 1.187 1149 P CA -0.507 62.733 63.100 0.233 0.000 0.766 1149 P CB -0.178 31.635 31.700 0.188 0.000 0.820 1150 P HA 0.071 nan 4.420 nan 0.000 0.276 1150 P C -0.572 176.769 177.300 0.069 0.000 1.244 1150 P CA -0.340 62.823 63.100 0.105 0.000 0.801 1150 P CB 0.553 32.308 31.700 0.093 0.000 1.006 1151 S N -0.151 115.576 115.700 0.044 0.000 2.558 1151 S HA 0.432 4.903 4.470 0.001 0.000 0.288 1151 S C 0.877 175.489 174.600 0.020 0.000 1.318 1151 S CA 0.496 58.713 58.200 0.029 0.000 1.056 1151 S CB -0.696 62.517 63.200 0.022 0.000 0.853 1151 S HN 1.089 nan 8.310 nan 0.000 0.505 1152 G N 2.049 110.856 108.800 0.013 0.000 2.418 1152 G HA2 -0.060 3.900 3.960 0.001 0.000 0.206 1152 G HA3 -0.060 3.900 3.960 0.001 0.000 0.206 1152 G C -1.192 173.705 174.900 -0.005 0.000 1.202 1152 G CA -0.651 44.451 45.100 0.002 0.000 1.061 1152 G HN 0.806 nan 8.290 nan 0.000 0.563 1153 K N 1.831 122.219 120.400 -0.020 0.000 2.624 1153 K HA 0.433 4.753 4.320 0.001 0.000 0.200 1153 K C -2.729 173.826 176.600 -0.074 0.000 1.036 1153 K CA -1.284 54.983 56.287 -0.034 0.000 1.029 1153 K CB 2.075 34.560 32.500 -0.024 0.000 1.317 1153 K HN 0.252 nan 8.250 nan 0.000 0.555 1154 P HA 0.191 nan 4.420 nan 0.000 0.275 1154 P C 0.243 177.361 177.300 -0.304 0.000 1.227 1154 P CA -0.220 62.715 63.100 -0.274 0.000 0.781 1154 P CB 0.830 32.292 31.700 -0.396 0.000 0.906 1155 M N 0.537 119.923 119.600 -0.356 0.000 2.461 1155 M HA 0.276 4.757 4.480 0.001 0.000 0.255 1155 M C 0.882 176.923 176.300 -0.432 0.000 1.137 1155 M CA 0.473 55.631 55.300 -0.238 0.000 1.086 1155 M CB 0.383 32.981 32.600 -0.005 0.000 1.356 1155 M HN 0.602 nan 8.290 nan 0.000 0.487 1156 G N -0.732 107.445 108.800 -1.039 0.000 2.427 1156 G HA2 0.489 4.449 3.960 0.001 0.000 0.306 1156 G HA3 0.489 4.449 3.960 0.001 0.000 0.306 1156 G C -2.269 171.679 174.900 -1.588 0.000 1.280 1156 G CA -0.626 43.791 45.100 -1.139 0.000 0.837 1156 G HN 0.081 nan 8.290 nan 0.000 0.482 1157 Y N -0.807 119.206 120.300 -0.479 0.000 2.544 1157 Y HA 0.751 5.301 4.550 0.001 0.000 0.342 1157 Y C 0.104 176.034 175.900 0.051 0.000 1.062 1157 Y CA -0.894 57.068 58.100 -0.230 0.000 1.023 1157 Y CB 2.535 40.965 38.460 -0.051 0.000 1.308 1157 Y HN 0.595 nan 8.280 nan 0.000 0.457 1158 R N 2.025 122.648 120.500 0.205 0.000 2.360 1158 R HA 0.763 5.104 4.340 0.001 0.000 0.318 1158 R C -2.005 174.419 176.300 0.207 0.000 0.950 1158 R CA -0.556 55.691 56.100 0.245 0.000 0.837 1158 R CB 1.134 31.582 30.300 0.246 0.000 1.165 1158 R HN 0.593 nan 8.270 nan 0.000 0.458 1159 V N 4.533 124.610 119.914 0.272 0.000 2.472 1159 V HA 0.358 4.479 4.120 0.001 0.000 0.290 1159 V C -0.160 176.203 176.094 0.448 0.000 1.037 1159 V CA -0.570 61.938 62.300 0.347 0.000 0.908 1159 V CB 1.672 33.721 31.823 0.378 0.000 0.985 1159 V HN 0.670 nan 8.190 nan 0.000 0.454 1160 K N 4.299 124.985 120.400 0.476 0.000 2.413 1160 K HA 0.608 4.928 4.320 0.001 0.000 0.257 1160 K C -1.646 175.257 176.600 0.505 0.000 0.946 1160 K CA -0.598 55.951 56.287 0.437 0.000 0.823 1160 K CB 1.482 34.168 32.500 0.309 0.000 1.109 1160 K HN 0.722 nan 8.250 nan 0.000 0.427 1161 Y N 1.264 121.778 120.300 0.356 0.000 2.581 1161 Y HA 0.801 5.352 4.550 0.001 0.000 0.345 1161 Y C -1.547 174.639 175.900 0.477 0.000 1.036 1161 Y CA -1.335 56.873 58.100 0.180 0.000 1.042 1161 Y CB 0.934 39.419 38.460 0.041 0.000 1.289 1161 Y HN 0.662 nan 8.280 nan 0.000 0.471 1162 W N 1.081 122.546 121.300 0.276 0.000 3.153 1162 W HA 0.722 5.383 4.660 0.001 0.000 0.316 1162 W C -2.312 174.309 176.519 0.169 0.000 1.255 1162 W CA -1.851 55.596 57.345 0.170 0.000 1.192 1162 W CB 0.513 29.950 29.460 -0.038 0.000 1.400 1162 W HN 0.660 nan 8.180 nan 0.000 0.568 1163 I N 2.983 123.651 120.570 0.163 0.000 2.618 1163 I HA -0.053 4.117 4.170 0.001 0.000 0.284 1163 I C 1.066 177.136 176.117 -0.079 0.000 1.146 1163 I CA -0.008 61.117 61.300 -0.290 0.000 1.425 1163 I CB 0.817 38.674 38.000 -0.239 0.000 1.383 1163 I HN 0.558 nan 8.210 nan 0.000 0.562 1164 Q N 4.867 124.536 119.800 -0.219 0.000 2.263 1164 Q HA 0.112 4.452 4.340 0.001 0.000 0.289 1164 Q C 1.000 176.995 176.000 -0.008 0.000 1.061 1164 Q CA 1.126 56.881 55.803 -0.080 0.000 0.927 1164 Q CB 0.351 29.006 28.738 -0.139 0.000 1.154 1164 Q HN 0.990 nan 8.270 nan 0.000 0.378 1165 G N 3.548 112.400 108.800 0.086 0.000 2.259 1165 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 1165 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 1165 G C -0.266 174.655 174.900 0.034 0.000 1.001 1165 G CA -0.029 45.092 45.100 0.035 0.000 0.627 1165 G HN 0.657 nan 8.290 nan 0.000 0.501 1166 D N 0.775 121.228 120.400 0.088 0.000 2.344 1166 D HA 0.537 5.177 4.640 0.001 0.000 0.244 1166 D C 0.658 176.896 176.300 -0.103 0.000 1.134 1166 D CA 0.632 54.643 54.000 0.018 0.000 0.930 1166 D CB 1.418 42.259 40.800 0.068 0.000 1.175 1166 D HN 0.223 nan 8.370 nan 0.000 0.437 1167 S N 0.166 115.763 115.700 -0.172 0.000 2.580 1167 S HA 0.025 4.496 4.470 0.001 0.000 0.274 1167 S C 0.975 175.303 174.600 -0.454 0.000 1.329 1167 S CA -0.404 57.633 58.200 -0.272 0.000 1.036 1167 S CB 0.528 63.613 63.200 -0.191 0.000 0.919 1167 S HN 0.314 nan 8.310 nan 0.000 0.515 1168 E N 2.328 122.142 120.200 -0.645 0.000 2.396 1168 E HA -0.091 4.260 4.350 0.001 0.000 0.200 1168 E C 1.578 177.910 176.600 -0.447 0.000 1.023 1168 E CA 0.839 56.755 56.400 -0.808 0.000 0.857 1168 E CB -0.094 29.114 29.700 -0.820 0.000 0.775 1168 E HN 0.614 nan 8.360 nan 0.000 0.525 1169 S N 1.063 116.571 115.700 -0.320 0.000 2.447 1169 S HA -0.099 4.372 4.470 0.001 0.000 0.233 1169 S C 1.188 175.664 174.600 -0.206 0.000 1.006 1169 S CA 0.863 58.933 58.200 -0.217 0.000 0.957 1169 S CB 0.028 63.130 63.200 -0.163 0.000 0.773 1169 S HN 0.175 nan 8.310 nan 0.000 0.507 1170 E N 0.824 120.883 120.200 -0.234 0.000 2.499 1170 E HA 0.455 4.806 4.350 0.001 0.000 0.199 1170 E C 0.244 176.644 176.600 -0.333 0.000 1.016 1170 E CA -0.196 56.071 56.400 -0.222 0.000 0.933 1170 E CB 0.361 29.983 29.700 -0.131 0.000 1.050 1170 E HN 0.442 nan 8.360 nan 0.000 0.462 1171 A N 0.606 123.232 122.820 -0.324 0.000 2.313 1171 A HA 0.359 4.680 4.320 0.001 0.000 0.261 1171 A C -0.293 177.000 177.584 -0.485 0.000 1.090 1171 A CA -0.294 51.585 52.037 -0.264 0.000 0.807 1171 A CB 0.339 19.251 19.000 -0.147 0.000 1.055 1171 A HN 0.210 nan 8.150 nan 0.000 0.492 1172 H N -0.132 118.771 119.070 -0.279 0.000 2.569 1172 H HA 0.552 5.109 4.556 0.001 0.000 0.357 1172 H C -1.188 174.055 175.328 -0.141 0.000 1.153 1172 H CA -0.417 55.423 56.048 -0.346 0.000 1.193 1172 H CB 1.436 30.722 29.762 -0.793 0.000 1.602 1172 H HN 0.477 nan 8.280 nan 0.000 0.523 1173 L N 3.483 124.802 121.223 0.161 0.000 2.333 1173 L HA 0.443 4.784 4.340 0.001 0.000 0.280 1173 L C -0.509 176.528 176.870 0.279 0.000 1.004 1173 L CA -0.289 54.687 54.840 0.227 0.000 0.820 1173 L CB 1.585 43.739 42.059 0.159 0.000 1.247 1173 L HN 0.214 nan 8.230 nan 0.000 0.416 1174 L N 2.057 123.481 121.223 0.335 0.000 2.370 1174 L HA 0.557 4.898 4.340 0.001 0.000 0.266 1174 L C -0.969 176.061 176.870 0.267 0.000 1.002 1174 L CA -0.539 54.478 54.840 0.294 0.000 0.818 1174 L CB 2.699 44.952 42.059 0.322 0.000 1.325 1174 L HN 0.531 nan 8.230 nan 0.000 0.418 1175 D N 0.392 120.932 120.400 0.233 0.000 2.299 1175 D HA 0.648 5.288 4.640 0.001 0.000 0.243 1175 D C -1.159 175.291 176.300 0.250 0.000 0.982 1175 D CA -0.084 54.070 54.000 0.258 0.000 0.924 1175 D CB 2.042 42.978 40.800 0.228 0.000 1.238 1175 D HN 0.361 nan 8.370 nan 0.000 0.484 1176 S N 0.841 116.711 115.700 0.285 0.000 2.537 1176 S HA 0.303 4.774 4.470 0.001 0.000 0.271 1176 S C -0.343 174.406 174.600 0.247 0.000 1.148 1176 S CA -0.726 57.631 58.200 0.262 0.000 0.868 1176 S CB 1.227 64.619 63.200 0.319 0.000 1.115 1176 S HN 0.395 nan 8.310 nan 0.000 0.461 1177 K N 1.332 121.835 120.400 0.172 0.000 2.361 1177 K HA 0.207 4.528 4.320 0.001 0.000 0.194 1177 K C 0.807 177.497 176.600 0.150 0.000 1.032 1177 K CA 0.680 57.033 56.287 0.110 0.000 1.048 1177 K CB 0.044 32.586 32.500 0.070 0.000 0.842 1177 K HN 0.612 nan 8.250 nan 0.000 0.526 1178 V N -1.402 118.611 119.914 0.166 0.000 2.881 1178 V HA 0.452 4.573 4.120 0.001 0.000 0.316 1178 V C -2.537 173.540 176.094 -0.027 0.000 1.070 1178 V CA -2.477 59.871 62.300 0.080 0.000 0.976 1178 V CB 1.852 33.656 31.823 -0.033 0.000 1.038 1178 V HN -0.239 nan 8.190 nan 0.000 0.446 1179 P HA 0.149 nan 4.420 nan 0.000 0.285 1179 P C -0.090 176.053 177.300 -1.928 0.000 1.521 1179 P CA 0.748 63.167 63.100 -1.134 0.000 0.792 1179 P CB -0.563 30.687 31.700 -0.750 0.000 1.613 1180 S N -2.928 111.951 115.700 -1.368 0.000 2.615 1180 S HA 0.689 5.159 4.470 0.001 0.000 0.268 1180 S C -1.401 172.914 174.600 -0.474 0.000 1.146 1180 S CA -0.803 56.696 58.200 -1.169 0.000 0.818 1180 S CB 1.781 64.609 63.200 -0.620 0.000 1.111 1180 S HN -0.107 nan 8.310 nan 0.000 0.465 1181 V N 0.248 120.013 119.914 -0.249 0.000 3.177 1181 V HA 0.563 4.684 4.120 0.001 0.000 0.287 1181 V C -2.004 174.106 176.094 0.027 0.000 1.465 1181 V CA -0.546 61.755 62.300 0.002 0.000 1.020 1181 V CB 2.177 34.100 31.823 0.167 0.000 1.152 1181 V HN 1.040 nan 8.190 nan 0.000 0.448 1182 E N 4.764 124.987 120.200 0.038 0.000 2.151 1182 E HA 0.477 4.827 4.350 0.001 0.000 0.275 1182 E C -1.017 175.545 176.600 -0.063 0.000 0.936 1182 E CA -0.387 56.024 56.400 0.018 0.000 0.777 1182 E CB 1.940 31.657 29.700 0.029 0.000 1.108 1182 E HN 0.586 nan 8.360 nan 0.000 0.401 1183 L N 2.919 124.043 121.223 -0.166 0.000 2.265 1183 L HA 0.311 4.651 4.340 0.001 0.000 0.288 1183 L C 0.897 177.598 176.870 -0.282 0.000 1.058 1183 L CA -0.373 54.241 54.840 -0.378 0.000 0.809 1183 L CB 0.616 42.264 42.059 -0.684 0.000 1.179 1183 L HN 0.525 nan 8.230 nan 0.000 0.429 1184 T N -1.034 113.397 114.554 -0.205 0.000 2.883 1184 T HA 0.379 4.730 4.350 0.001 0.000 0.284 1184 T C 0.424 175.054 174.700 -0.116 0.000 1.041 1184 T CA -0.750 61.271 62.100 -0.132 0.000 1.007 1184 T CB 1.525 70.353 68.868 -0.068 0.000 1.220 1184 T HN 0.591 nan 8.240 nan 0.000 0.552 1185 N N 0.222 118.867 118.700 -0.093 0.000 2.735 1185 N HA -0.117 4.624 4.740 0.001 0.000 0.248 1185 N C -0.385 175.046 175.510 -0.130 0.000 1.083 1185 N CA 0.509 53.500 53.050 -0.100 0.000 0.703 1185 N CB -1.693 36.745 38.487 -0.082 0.000 1.005 1185 N HN 0.670 nan 8.380 nan 0.000 0.550 1186 L N -0.601 120.552 121.223 -0.117 0.000 2.448 1186 L HA 0.392 4.732 4.340 0.001 0.000 0.258 1186 L C 0.938 177.812 176.870 0.008 0.000 1.104 1186 L CA -0.794 54.024 54.840 -0.037 0.000 0.800 1186 L CB 0.213 42.153 42.059 -0.198 0.000 1.241 1186 L HN -0.051 nan 8.230 nan 0.000 0.472 1187 Y N 0.597 121.065 120.300 0.280 0.000 2.301 1187 Y HA 0.238 4.789 4.550 0.002 0.000 0.328 1187 Y C -1.874 174.147 175.900 0.202 0.000 1.242 1187 Y CA -1.758 56.466 58.100 0.207 0.000 1.323 1187 Y CB 0.229 38.800 38.460 0.184 0.000 1.266 1187 Y HN 0.311 nan 8.280 nan 0.000 0.527 1188 P HA 0.007 nan 4.420 nan 0.000 0.281 1188 P C -0.847 176.645 177.300 0.321 0.000 1.249 1188 P CA -0.260 62.995 63.100 0.258 0.000 0.810 1188 P CB 0.586 32.403 31.700 0.195 0.000 1.008 1189 Y N -0.734 119.640 120.300 0.122 0.000 3.001 1189 Y HA -0.249 4.302 4.550 0.001 0.000 0.207 1189 Y C -0.441 175.503 175.900 0.074 0.000 1.231 1189 Y CA 0.181 58.331 58.100 0.084 0.000 1.024 1189 Y CB -1.580 36.916 38.460 0.060 0.000 1.267 1189 Y HN 0.555 nan 8.280 nan 0.000 0.501 1190 C N 2.076 121.416 119.300 0.067 0.000 2.563 1190 C HA 0.523 4.983 4.460 0.001 0.000 0.314 1190 C C -0.278 174.653 174.990 -0.099 0.000 1.199 1190 C CA -0.990 58.004 59.018 -0.041 0.000 1.564 1190 C CB 0.834 28.619 27.740 0.074 0.000 2.173 1190 C HN 0.486 nan 8.230 nan 0.000 0.485 1191 D N 3.063 123.316 120.400 -0.244 0.000 2.264 1191 D HA 0.343 4.983 4.640 0.001 0.000 0.250 1191 D C -1.072 175.009 176.300 -0.366 0.000 1.113 1191 D CA 0.549 54.419 54.000 -0.218 0.000 0.871 1191 D CB 0.955 41.631 40.800 -0.205 0.000 1.167 1191 D HN 0.569 nan 8.370 nan 0.000 0.447 1192 Y N 0.606 120.818 120.300 -0.148 0.000 2.499 1192 Y HA 0.269 4.820 4.550 0.002 0.000 0.347 1192 Y C 0.640 176.325 175.900 -0.359 0.000 0.987 1192 Y CA -0.758 57.221 58.100 -0.201 0.000 1.044 1192 Y CB 1.961 40.343 38.460 -0.130 0.000 1.245 1192 Y HN 0.154 nan 8.280 nan 0.000 0.461 1193 E N 4.112 124.029 120.200 -0.472 0.000 2.244 1193 E HA 0.719 5.070 4.350 0.001 0.000 0.266 1193 E C -1.024 175.000 176.600 -0.960 0.000 0.914 1193 E CA -1.026 54.911 56.400 -0.772 0.000 0.794 1193 E CB 2.678 31.750 29.700 -1.047 0.000 1.210 1193 E HN 0.637 nan 8.360 nan 0.000 0.414 1194 M N 0.056 119.196 119.600 -0.768 0.000 2.562 1194 M HA 0.517 4.997 4.480 0.001 0.000 0.281 1194 M C -1.995 174.102 176.300 -0.337 0.000 1.195 1194 M CA -0.969 53.986 55.300 -0.575 0.000 0.888 1194 M CB 2.456 34.671 32.600 -0.642 0.000 1.731 1194 M HN 0.474 nan 8.290 nan 0.000 0.493 1195 K N 0.798 121.210 120.400 0.020 0.000 2.533 1195 K HA 0.889 5.210 4.320 0.001 0.000 0.272 1195 K C -2.010 174.856 176.600 0.443 0.000 0.985 1195 K CA -0.989 55.455 56.287 0.261 0.000 0.876 1195 K CB 2.969 35.608 32.500 0.232 0.000 1.452 1195 K HN 0.666 nan 8.250 nan 0.000 0.439 1196 V N 0.406 120.504 119.914 0.307 0.000 2.971 1196 V HA 0.720 4.840 4.120 0.001 0.000 0.309 1196 V C -1.200 174.753 176.094 -0.235 0.000 1.130 1196 V CA -0.370 61.894 62.300 -0.059 0.000 0.964 1196 V CB 1.507 32.780 31.823 -0.917 0.000 1.029 1196 V HN 1.183 nan 8.190 nan 0.000 0.427 1197 C N 4.180 123.216 119.300 -0.440 0.000 2.913 1197 C HA 1.046 5.507 4.460 0.001 0.000 0.322 1197 C C 0.176 175.040 174.990 -0.210 0.000 1.292 1197 C CA -0.116 58.600 59.018 -0.504 0.000 1.649 1197 C CB 1.010 28.130 27.740 -1.034 0.000 2.139 1197 C HN 1.726 nan 8.230 nan 0.000 0.475 1198 A N 0.430 123.165 122.820 -0.142 0.000 2.322 1198 A HA 0.989 5.310 4.320 0.001 0.000 0.327 1198 A C -1.154 176.338 177.584 -0.154 0.000 1.134 1198 A CA -0.511 51.414 52.037 -0.186 0.000 0.831 1198 A CB 1.045 19.968 19.000 -0.129 0.000 1.288 1198 A HN 1.903 nan 8.150 nan 0.000 0.472 1199 Y N -1.912 118.263 120.300 -0.207 0.000 2.562 1199 Y HA 0.846 5.396 4.550 0.000 0.000 0.345 1199 Y C 0.116 175.932 175.900 -0.142 0.000 1.045 1199 Y CA -0.717 57.296 58.100 -0.144 0.000 1.028 1199 Y CB 0.847 39.240 38.460 -0.111 0.000 1.297 1199 Y HN 1.147 nan 8.280 nan 0.000 0.463 1200 G N 0.160 109.061 108.800 0.168 0.000 2.933 1200 G HA2 0.485 4.446 3.960 0.001 0.000 0.203 1200 G HA3 0.485 4.446 3.960 0.001 0.000 0.203 1200 G C 0.153 175.099 174.900 0.077 0.000 1.170 1200 G CA -0.396 44.757 45.100 0.088 0.000 0.880 1200 G HN 1.102 nan 8.290 nan 0.000 0.573 1201 A N -0.928 121.912 122.820 0.034 0.000 1.930 1201 A HA 0.042 4.362 4.320 0.001 0.000 0.217 1201 A C 2.197 179.789 177.584 0.013 0.000 1.175 1201 A CA 2.350 54.399 52.037 0.020 0.000 0.627 1201 A CB -0.445 18.561 19.000 0.010 0.000 0.815 1201 A HN 0.406 nan 8.150 nan 0.000 0.443 1202 Q N -1.285 118.523 119.800 0.013 0.000 2.187 1202 Q HA 0.378 4.718 4.340 0.001 0.000 0.199 1202 Q C 1.158 177.163 176.000 0.008 0.000 0.957 1202 Q CA 1.005 56.813 55.803 0.008 0.000 0.857 1202 Q CB 0.038 28.780 28.738 0.006 0.000 0.929 1202 Q HN 0.801 nan 8.270 nan 0.000 0.453 1203 G N -0.714 108.098 108.800 0.019 0.000 2.288 1203 G HA2 -0.039 3.922 3.960 0.001 0.000 0.227 1203 G HA3 -0.039 3.922 3.960 0.001 0.000 0.227 1203 G C -1.486 173.439 174.900 0.042 0.000 1.339 1203 G CA -0.974 44.136 45.100 0.016 0.000 1.057 1203 G HN 0.013 nan 8.290 nan 0.000 0.470 1204 E N 0.208 120.423 120.200 0.025 0.000 2.216 1204 E HA 0.517 4.868 4.350 0.001 0.000 0.279 1204 E C 0.577 177.169 176.600 -0.014 0.000 0.997 1204 E CA -0.104 56.309 56.400 0.021 0.000 0.817 1204 E CB 1.797 31.495 29.700 -0.003 0.000 1.096 1204 E HN 0.744 nan 8.360 nan 0.000 0.393 1205 G N 2.609 111.383 108.800 -0.043 0.000 2.532 1205 G HA2 0.352 4.312 3.960 0.001 0.000 0.291 1205 G HA3 0.352 4.312 3.960 0.001 0.000 0.291 1205 G C -2.251 172.606 174.900 -0.072 0.000 1.349 1205 G CA -0.927 44.147 45.100 -0.044 0.000 1.038 1205 G HN 0.348 nan 8.290 nan 0.000 0.518 1206 P HA 0.165 nan 4.420 nan 0.000 0.274 1206 P C -1.170 176.113 177.300 -0.028 0.000 1.231 1206 P CA -0.249 62.855 63.100 0.008 0.000 0.790 1206 P CB 0.728 32.452 31.700 0.041 0.000 0.951 1207 Y N 0.370 120.686 120.300 0.027 0.000 2.336 1207 Y HA 0.085 4.636 4.550 0.001 0.000 0.331 1207 Y C 1.947 177.859 175.900 0.019 0.000 1.211 1207 Y CA 0.498 58.613 58.100 0.025 0.000 1.346 1207 Y CB 0.574 39.066 38.460 0.053 0.000 1.271 1207 Y HN 0.407 nan 8.280 nan 0.000 0.538 1208 S N 0.999 116.801 115.700 0.171 0.000 2.617 1208 S HA 0.246 4.717 4.470 0.001 0.000 0.255 1208 S C 0.186 174.874 174.600 0.147 0.000 1.318 1208 S CA -0.591 57.675 58.200 0.109 0.000 0.978 1208 S CB 0.298 63.535 63.200 0.061 0.000 0.961 1208 S HN 0.696 nan 8.310 nan 0.000 0.582 1209 S N 0.400 116.168 115.700 0.112 0.000 2.608 1209 S HA 0.400 4.870 4.470 0.001 0.000 0.261 1209 S C -0.004 174.655 174.600 0.098 0.000 1.314 1209 S CA -0.990 57.268 58.200 0.097 0.000 0.992 1209 S CB -0.057 63.187 63.200 0.073 0.000 0.935 1209 S HN 0.677 nan 8.310 nan 0.000 0.564 1210 L N 2.215 123.477 121.223 0.066 0.000 2.326 1210 L HA 0.561 4.902 4.340 0.001 0.000 0.278 1210 L C -0.232 176.617 176.870 -0.034 0.000 1.092 1210 L CA -0.305 54.544 54.840 0.016 0.000 0.810 1210 L CB 1.207 43.288 42.059 0.036 0.000 1.153 1210 L HN 0.835 nan 8.230 nan 0.000 0.439 1211 V N 1.214 121.055 119.914 -0.121 0.000 2.864 1211 V HA 0.797 4.918 4.120 0.001 0.000 0.314 1211 V C -0.094 175.868 176.094 -0.221 0.000 1.073 1211 V CA -0.652 61.567 62.300 -0.135 0.000 0.956 1211 V CB 1.934 33.688 31.823 -0.115 0.000 1.023 1211 V HN 0.806 nan 8.190 nan 0.000 0.435 1212 S N 1.040 116.643 115.700 -0.162 0.000 2.566 1212 S HA 0.856 5.327 4.470 0.001 0.000 0.298 1212 S C -0.806 173.715 174.600 -0.131 0.000 1.083 1212 S CA -0.548 57.552 58.200 -0.166 0.000 0.978 1212 S CB 1.587 64.713 63.200 -0.124 0.000 1.073 1212 S HN 1.347 nan 8.310 nan 0.000 0.491 1213 C N 1.874 121.107 119.300 -0.112 0.000 3.247 1213 C HA 0.636 5.097 4.460 0.001 0.000 0.375 1213 C C -1.065 173.901 174.990 -0.039 0.000 1.102 1213 C CA -0.586 58.383 59.018 -0.082 0.000 1.227 1213 C CB 1.254 28.932 27.740 -0.103 0.000 1.586 1213 C HN 1.092 nan 8.230 nan 0.000 0.544 1214 R N 2.503 122.969 120.500 -0.057 0.000 2.532 1214 R HA 0.690 5.031 4.340 0.001 0.000 0.295 1214 R C 0.320 176.593 176.300 -0.044 0.000 0.968 1214 R CA 0.021 56.093 56.100 -0.047 0.000 0.916 1214 R CB 1.601 31.826 30.300 -0.125 0.000 1.124 1214 R HN 0.901 nan 8.270 nan 0.000 0.463 1215 T N 0.627 115.202 114.554 0.034 0.000 2.868 1215 T HA 0.169 4.520 4.350 0.001 0.000 0.292 1215 T C 0.414 175.155 174.700 0.069 0.000 1.028 1215 T CA -0.608 61.499 62.100 0.012 0.000 1.059 1215 T CB 0.568 69.514 68.868 0.129 0.000 0.991 1215 T HN 0.469 nan 8.240 nan 0.000 0.531 1216 H N 1.102 120.244 119.070 0.120 0.000 2.822 1216 H HA 0.184 4.740 4.556 0.001 0.000 0.373 1216 H C 0.873 176.294 175.328 0.156 0.000 1.223 1216 H CA -0.036 56.087 56.048 0.125 0.000 1.436 1216 H CB 0.413 30.215 29.762 0.066 0.000 1.439 1216 H HN 0.669 nan 8.280 nan 0.000 0.618 1217 Q N 0.535 120.490 119.800 0.259 0.000 2.318 1217 Q HA 0.286 4.626 4.340 0.001 0.000 0.222 1217 Q C -0.294 175.745 176.000 0.066 0.000 1.003 1217 Q CA -0.181 55.679 55.803 0.096 0.000 0.936 1217 Q CB 0.902 29.577 28.738 -0.106 0.000 1.204 1217 Q HN 0.482 nan 8.270 nan 0.000 0.524 1218 E N -0.285 119.930 120.200 0.026 0.000 2.356 1218 E HA 0.257 4.607 4.350 0.001 0.000 0.275 1218 E C -1.469 175.124 176.600 -0.011 0.000 0.904 1218 E CA -0.649 55.765 56.400 0.023 0.000 0.757 1218 E CB 1.866 31.599 29.700 0.056 0.000 1.232 1218 E HN 0.426 nan 8.360 nan 0.000 0.442 1219 V N 1.169 121.077 119.914 -0.010 0.000 2.928 1219 V HA 0.304 4.425 4.120 0.001 0.000 0.307 1219 V C -2.254 173.841 176.094 0.001 0.000 1.105 1219 V CA -0.994 61.295 62.300 -0.018 0.000 1.223 1219 V CB -0.150 31.684 31.823 0.017 0.000 0.930 1219 V HN 0.582 nan 8.190 nan 0.000 0.499 1220 P HA 0.273 nan 4.420 nan 0.000 0.273 1220 P C -0.053 177.281 177.300 0.058 0.000 1.250 1220 P CA -0.109 63.004 63.100 0.021 0.000 0.793 1220 P CB 0.502 32.205 31.700 0.006 0.000 1.011 1221 S N -0.567 115.177 115.700 0.074 0.000 2.607 1221 S HA 0.298 4.769 4.470 0.001 0.000 0.272 1221 S C 0.007 174.665 174.600 0.097 0.000 1.166 1221 S CA -0.428 57.820 58.200 0.080 0.000 1.021 1221 S CB -0.216 63.033 63.200 0.081 0.000 1.113 1221 S HN 0.274 nan 8.310 nan 0.000 0.531 1222 E N 1.960 122.215 120.200 0.091 0.000 2.390 1222 E HA 0.384 4.735 4.350 0.001 0.000 0.261 1222 E C -2.289 174.382 176.600 0.119 0.000 1.076 1222 E CA -1.362 55.094 56.400 0.095 0.000 0.905 1222 E CB -0.002 29.742 29.700 0.074 0.000 0.984 1222 E HN 0.420 nan 8.360 nan 0.000 0.427 1223 P HA 0.076 nan 4.420 nan 0.000 0.274 1223 P C -0.084 177.300 177.300 0.140 0.000 1.260 1223 P CA -0.162 63.042 63.100 0.173 0.000 0.793 1223 P CB 0.483 32.215 31.700 0.054 0.000 1.048 1224 G N 0.487 109.392 108.800 0.174 0.000 2.634 1224 G HA2 0.217 4.177 3.960 0.001 0.000 0.255 1224 G HA3 0.217 4.177 3.960 0.001 0.000 0.255 1224 G C -0.290 174.675 174.900 0.108 0.000 1.205 1224 G CA -0.532 44.642 45.100 0.124 0.000 0.884 1224 G HN 0.483 nan 8.290 nan 0.000 0.549 1225 R N 0.755 121.304 120.500 0.082 0.000 2.583 1225 R HA -0.012 4.328 4.340 0.001 0.000 0.274 1225 R C -0.111 176.230 176.300 0.068 0.000 0.998 1225 R CA -0.066 56.080 56.100 0.077 0.000 1.081 1225 R CB -0.323 30.019 30.300 0.070 0.000 0.940 1225 R HN 0.328 nan 8.270 nan 0.000 0.413 1226 L N 1.873 123.136 121.223 0.066 0.000 2.453 1226 L HA 0.295 4.636 4.340 0.001 0.000 0.272 1226 L C 0.686 177.503 176.870 -0.088 0.000 1.182 1226 L CA -0.211 54.606 54.840 -0.039 0.000 0.858 1226 L CB 0.546 42.578 42.059 -0.045 0.000 1.120 1226 L HN 0.781 nan 8.230 nan 0.000 0.474 1227 A N 3.981 126.632 122.820 -0.281 0.000 2.342 1227 A HA 0.831 5.152 4.320 0.001 0.000 0.323 1227 A C -1.107 176.202 177.584 -0.457 0.000 1.125 1227 A CA -0.378 51.546 52.037 -0.188 0.000 0.785 1227 A CB 0.822 19.753 19.000 -0.115 0.000 1.221 1227 A HN 0.494 nan 8.150 nan 0.000 0.463 1228 F N 1.049 120.947 119.950 -0.086 0.000 2.529 1228 F HA 0.447 4.975 4.527 0.001 0.000 0.320 1228 F C 0.329 176.075 175.800 -0.091 0.000 1.118 1228 F CA -0.472 57.453 58.000 -0.125 0.000 0.915 1228 F CB 2.292 41.190 39.000 -0.170 0.000 1.161 1228 F HN 0.686 nan 8.300 nan 0.000 0.445 1229 N N 1.977 120.713 118.700 0.061 0.000 2.407 1229 N HA 0.502 5.243 4.740 0.001 0.000 0.277 1229 N C -1.668 173.857 175.510 0.026 0.000 0.995 1229 N CA -0.451 52.613 53.050 0.023 0.000 0.903 1229 N CB 1.499 39.973 38.487 -0.021 0.000 1.218 1229 N HN 0.368 nan 8.380 nan 0.000 0.487 1230 V N 4.324 124.252 119.914 0.023 0.000 2.405 1230 V HA 0.056 4.177 4.120 0.001 0.000 0.264 1230 V C 1.280 177.375 176.094 0.001 0.000 1.048 1230 V CA -0.238 62.069 62.300 0.011 0.000 0.966 1230 V CB 1.068 32.896 31.823 0.008 0.000 1.015 1230 V HN 0.600 nan 8.190 nan 0.000 0.477 1231 V N 3.649 123.561 119.914 -0.004 0.000 2.725 1231 V HA 0.084 4.204 4.120 0.001 0.000 0.247 1231 V C 0.928 177.020 176.094 -0.003 0.000 1.058 1231 V CA 1.438 63.734 62.300 -0.007 0.000 1.080 1231 V CB 0.230 32.046 31.823 -0.011 0.000 0.713 1231 V HN 1.015 nan 8.190 nan 0.000 0.465 1232 S N -1.778 113.921 115.700 -0.001 0.000 2.656 1232 S HA 0.137 4.608 4.470 0.001 0.000 0.265 1232 S C 0.703 175.306 174.600 0.005 0.000 1.132 1232 S CA 0.192 58.394 58.200 0.002 0.000 0.819 1232 S CB 0.990 64.191 63.200 0.003 0.000 1.119 1232 S HN 0.314 nan 8.310 nan 0.000 0.476 1233 S N -0.151 115.555 115.700 0.010 0.000 2.500 1233 S HA 0.012 4.483 4.470 0.001 0.000 0.239 1233 S C 1.284 175.896 174.600 0.019 0.000 0.989 1233 S CA 1.458 59.667 58.200 0.016 0.000 0.951 1233 S CB -1.064 62.148 63.200 0.020 0.000 0.759 1233 S HN 1.634 nan 8.310 nan 0.000 0.523 1234 T N -2.208 112.352 114.554 0.011 0.000 3.111 1234 T HA 0.531 4.881 4.350 0.001 0.000 0.284 1234 T C -0.088 174.604 174.700 -0.015 0.000 0.983 1234 T CA -0.326 61.778 62.100 0.007 0.000 0.900 1234 T CB 0.298 69.177 68.868 0.019 0.000 1.132 1234 T HN 0.145 nan 8.240 nan 0.000 0.531 1235 V N 0.929 120.834 119.914 -0.016 0.000 2.760 1235 V HA 0.809 4.930 4.120 0.001 0.000 0.309 1235 V C -0.558 175.521 176.094 -0.025 0.000 1.077 1235 V CA -0.585 61.699 62.300 -0.026 0.000 0.910 1235 V CB 1.892 33.706 31.823 -0.014 0.000 1.008 1235 V HN 0.411 nan 8.190 nan 0.000 0.424 1236 T N 2.858 117.390 114.554 -0.036 0.000 2.883 1236 T HA 0.523 4.874 4.350 0.001 0.000 0.301 1236 T C -1.574 173.100 174.700 -0.043 0.000 1.158 1236 T CA -0.462 61.625 62.100 -0.021 0.000 1.007 1236 T CB 2.149 71.022 68.868 0.008 0.000 1.186 1236 T HN 0.710 nan 8.240 nan 0.000 0.499 1237 Q N 2.268 122.040 119.800 -0.047 0.000 2.348 1237 Q HA 0.550 4.890 4.340 0.001 0.000 0.265 1237 Q C -1.168 174.730 176.000 -0.170 0.000 0.998 1237 Q CA -0.799 54.951 55.803 -0.089 0.000 0.831 1237 Q CB 2.156 30.846 28.738 -0.080 0.000 1.251 1237 Q HN 0.478 nan 8.270 nan 0.000 0.456 1238 L N 2.488 123.585 121.223 -0.210 0.000 2.282 1238 L HA 0.561 4.901 4.340 0.001 0.000 0.288 1238 L C -0.664 176.092 176.870 -0.190 0.000 1.033 1238 L CA 0.178 54.788 54.840 -0.382 0.000 0.807 1238 L CB 1.473 43.321 42.059 -0.353 0.000 1.209 1238 L HN 0.663 nan 8.230 nan 0.000 0.423 1239 S N 3.099 118.645 115.700 -0.257 0.000 2.634 1239 S HA 0.922 5.393 4.470 0.001 0.000 0.296 1239 S C -1.303 173.259 174.600 -0.064 0.000 1.104 1239 S CA -0.620 57.413 58.200 -0.278 0.000 0.920 1239 S CB 1.391 64.404 63.200 -0.313 0.000 1.111 1239 S HN 0.886 nan 8.310 nan 0.000 0.493 1240 W N -0.514 120.634 121.300 -0.253 0.000 3.248 1240 W HA 0.819 5.480 4.660 0.001 0.000 0.311 1240 W C -0.883 175.527 176.519 -0.181 0.000 1.258 1240 W CA -1.041 56.173 57.345 -0.218 0.000 1.191 1240 W CB 0.632 29.946 29.460 -0.244 0.000 1.389 1240 W HN 0.850 nan 8.180 nan 0.000 0.561 1241 A N 1.432 124.287 122.820 0.057 0.000 2.271 1241 A HA 0.501 4.821 4.320 0.001 0.000 0.288 1241 A C -0.074 177.607 177.584 0.161 0.000 1.094 1241 A CA -0.589 51.458 52.037 0.017 0.000 0.828 1241 A CB 0.767 19.788 19.000 0.036 0.000 1.091 1241 A HN 0.781 nan 8.150 nan 0.000 0.493 1242 E N 0.675 120.960 120.200 0.143 0.000 2.398 1242 E HA 0.222 4.572 4.350 0.001 0.000 0.263 1242 E C -2.187 174.548 176.600 0.224 0.000 1.046 1242 E CA -1.490 55.071 56.400 0.268 0.000 0.908 1242 E CB 0.228 30.047 29.700 0.199 0.000 0.963 1242 E HN 0.337 nan 8.360 nan 0.000 0.431 1243 P HA -0.102 nan 4.420 nan 0.000 0.264 1243 P C -0.385 176.990 177.300 0.126 0.000 1.179 1243 P CA 0.362 63.569 63.100 0.177 0.000 0.763 1243 P CB 0.688 32.489 31.700 0.167 0.000 0.806 1244 A N 2.720 125.603 122.820 0.105 0.000 1.978 1244 A HA -0.154 4.166 4.320 0.001 0.000 0.220 1244 A C 0.457 178.093 177.584 0.086 0.000 1.170 1244 A CA 1.607 53.696 52.037 0.087 0.000 0.636 1244 A CB -0.529 18.518 19.000 0.078 0.000 0.810 1244 A HN 0.632 nan 8.150 nan 0.000 0.448 1245 E N -1.178 119.077 120.200 0.091 0.000 2.267 1245 E HA 0.315 4.665 4.350 0.001 0.000 0.248 1245 E C 0.779 177.427 176.600 0.080 0.000 0.899 1245 E CA 0.328 56.783 56.400 0.091 0.000 0.764 1245 E CB 1.386 31.144 29.700 0.098 0.000 1.227 1245 E HN 0.371 nan 8.360 nan 0.000 0.421 1246 T N -0.142 114.454 114.554 0.071 0.000 2.857 1246 T HA -0.123 4.228 4.350 0.001 0.000 0.266 1246 T C 0.888 175.595 174.700 0.012 0.000 1.048 1246 T CA 0.427 62.549 62.100 0.037 0.000 1.139 1246 T CB -0.190 68.695 68.868 0.029 0.000 0.874 1246 T HN 0.443 nan 8.240 nan 0.000 0.455 1247 N N 1.978 120.712 118.700 0.058 0.000 2.681 1247 N HA -0.123 4.618 4.740 0.001 0.000 0.250 1247 N C 0.447 175.942 175.510 -0.025 0.000 1.133 1247 N CA 1.296 54.389 53.050 0.072 0.000 0.732 1247 N CB -1.576 36.947 38.487 0.061 0.000 1.107 1247 N HN 1.012 nan 8.380 nan 0.000 0.559 1248 G N -0.854 107.866 108.800 -0.133 0.000 2.404 1248 G HA2 0.288 4.249 3.960 0.001 0.000 0.253 1248 G HA3 0.288 4.249 3.960 0.001 0.000 0.253 1248 G C -2.002 172.625 174.900 -0.455 0.000 1.253 1248 G CA -0.528 44.211 45.100 -0.601 0.000 0.917 1248 G HN 0.098 nan 8.290 nan 0.000 0.480 1249 E N 0.425 120.327 120.200 -0.496 0.000 2.102 1249 E HA 0.616 4.967 4.350 0.001 0.000 0.263 1249 E C -0.019 176.448 176.600 -0.221 0.000 0.894 1249 E CA -0.572 55.680 56.400 -0.247 0.000 0.746 1249 E CB 0.787 30.374 29.700 -0.187 0.000 1.129 1249 E HN 0.447 nan 8.360 nan 0.000 0.416 1250 I N 3.732 124.195 120.570 -0.180 0.000 2.533 1250 I HA 0.026 4.197 4.170 0.001 0.000 0.284 1250 I C 1.239 177.219 176.117 -0.228 0.000 1.109 1250 I CA 0.470 61.626 61.300 -0.239 0.000 1.412 1250 I CB 0.919 38.778 38.000 -0.234 0.000 1.396 1250 I HN 0.660 nan 8.210 nan 0.000 0.543 1251 T N 1.874 116.259 114.554 -0.281 0.000 2.985 1251 T HA 0.621 4.972 4.350 0.001 0.000 0.254 1251 T C 0.250 174.826 174.700 -0.206 0.000 1.021 1251 T CA 0.063 62.038 62.100 -0.209 0.000 0.957 1251 T CB 0.542 69.293 68.868 -0.194 0.000 1.047 1251 T HN 0.702 nan 8.240 nan 0.000 0.511 1252 A N -0.050 122.569 122.820 -0.335 0.000 2.544 1252 A HA 0.684 5.004 4.320 0.001 0.000 0.291 1252 A C -2.325 175.075 177.584 -0.306 0.000 1.055 1252 A CA -1.109 50.807 52.037 -0.202 0.000 0.651 1252 A CB 0.562 19.523 19.000 -0.064 0.000 1.296 1252 A HN 0.228 nan 8.150 nan 0.000 0.431 1253 Y N -0.355 120.110 120.300 0.274 0.000 2.581 1253 Y HA 0.712 5.263 4.550 0.001 0.000 0.345 1253 Y C -0.029 176.088 175.900 0.361 0.000 1.036 1253 Y CA -0.482 57.824 58.100 0.343 0.000 1.042 1253 Y CB 2.281 40.905 38.460 0.273 0.000 1.289 1253 Y HN 0.766 nan 8.280 nan 0.000 0.471 1254 E N 1.349 121.767 120.200 0.363 0.000 2.246 1254 E HA 0.627 4.978 4.350 0.001 0.000 0.266 1254 E C -1.981 174.585 176.600 -0.057 0.000 0.880 1254 E CA -0.622 55.809 56.400 0.053 0.000 0.762 1254 E CB 1.759 31.249 29.700 -0.350 0.000 1.180 1254 E HN 0.455 nan 8.360 nan 0.000 0.416 1255 V N 3.888 123.790 119.914 -0.020 0.000 2.427 1255 V HA 0.425 4.546 4.120 0.001 0.000 0.286 1255 V C -0.306 175.834 176.094 0.078 0.000 1.034 1255 V CA -0.583 61.709 62.300 -0.013 0.000 0.893 1255 V CB 1.227 33.081 31.823 0.052 0.000 0.982 1255 V HN 0.799 nan 8.190 nan 0.000 0.452 1256 C N 5.100 124.460 119.300 0.100 0.000 2.626 1256 C HA 0.907 5.367 4.460 0.001 0.000 0.310 1256 C C -0.847 174.258 174.990 0.192 0.000 1.191 1256 C CA -0.997 58.057 59.018 0.061 0.000 1.517 1256 C CB 0.997 28.710 27.740 -0.045 0.000 2.102 1256 C HN 0.956 nan 8.230 nan 0.000 0.479 1257 Y N -0.075 120.210 120.300 -0.025 0.000 2.592 1257 Y HA 0.881 5.432 4.550 0.001 0.000 0.334 1257 Y C -0.405 175.472 175.900 -0.038 0.000 1.136 1257 Y CA -0.588 57.450 58.100 -0.103 0.000 1.042 1257 Y CB 1.058 39.365 38.460 -0.254 0.000 1.325 1257 Y HN 1.073 nan 8.280 nan 0.000 0.457 1258 G N 1.647 110.492 108.800 0.075 0.000 2.576 1258 G HA2 0.468 4.429 3.960 0.001 0.000 0.290 1258 G HA3 0.468 4.429 3.960 0.001 0.000 0.290 1258 G C -2.109 172.691 174.900 -0.168 0.000 1.442 1258 G CA -1.291 43.815 45.100 0.011 0.000 0.792 1258 G HN 0.623 nan 8.290 nan 0.000 0.491 1259 L N 0.636 121.613 121.223 -0.410 0.000 2.456 1259 L HA 0.497 4.837 4.340 0.001 0.000 0.272 1259 L C 0.862 177.557 176.870 -0.291 0.000 1.189 1259 L CA -0.179 54.312 54.840 -0.582 0.000 0.846 1259 L CB 0.514 42.278 42.059 -0.492 0.000 1.111 1259 L HN 0.666 nan 8.230 nan 0.000 0.475 1260 V N 0.073 119.837 119.914 -0.250 0.000 2.914 1260 V HA 0.623 4.744 4.120 0.001 0.000 0.314 1260 V C -0.155 175.869 176.094 -0.118 0.000 1.084 1260 V CA -1.243 60.974 62.300 -0.140 0.000 0.963 1260 V CB 1.866 33.633 31.823 -0.092 0.000 1.025 1260 V HN 0.878 nan 8.190 nan 0.000 0.432 1261 N N 0.810 119.461 118.700 -0.082 0.000 2.374 1261 N HA 0.215 4.956 4.740 0.001 0.000 0.284 1261 N C 0.444 175.925 175.510 -0.049 0.000 1.280 1261 N CA 0.013 53.024 53.050 -0.064 0.000 0.963 1261 N CB -0.082 38.375 38.487 -0.050 0.000 1.141 1261 N HN 0.655 nan 8.380 nan 0.000 0.565 1262 D N -1.346 119.032 120.400 -0.037 0.000 2.310 1262 D HA -0.084 4.557 4.640 0.001 0.000 0.212 1262 D C -0.110 176.177 176.300 -0.021 0.000 0.965 1262 D CA 0.993 54.978 54.000 -0.026 0.000 0.879 1262 D CB -0.227 40.560 40.800 -0.021 0.000 0.921 1262 D HN 0.514 nan 8.370 nan 0.000 0.510 1263 D N 0.409 120.796 120.400 -0.022 0.000 2.328 1263 D HA 0.007 4.648 4.640 0.001 0.000 0.221 1263 D C 0.258 176.548 176.300 -0.017 0.000 1.072 1263 D CA -0.075 53.915 54.000 -0.017 0.000 0.850 1263 D CB -0.010 40.780 40.800 -0.017 0.000 0.922 1263 D HN 0.006 nan 8.370 nan 0.000 0.516 1264 N N 0.459 119.146 118.700 -0.022 0.000 2.829 1264 N HA -0.227 4.513 4.740 0.001 0.000 0.250 1264 N C 0.093 175.586 175.510 -0.027 0.000 1.090 1264 N CA 0.416 53.454 53.050 -0.021 0.000 0.781 1264 N CB -1.206 37.278 38.487 -0.006 0.000 1.124 1264 N HN 0.361 nan 8.380 nan 0.000 0.559 1265 R N 1.279 121.758 120.500 -0.035 0.000 2.265 1265 R HA 0.319 4.660 4.340 0.001 0.000 0.319 1265 R C -2.469 173.799 176.300 -0.054 0.000 1.006 1265 R CA -1.411 54.666 56.100 -0.038 0.000 0.880 1265 R CB 0.929 31.209 30.300 -0.032 0.000 1.077 1265 R HN -0.207 nan 8.270 nan 0.000 0.454 1266 P HA -0.091 nan 4.420 nan 0.000 0.261 1266 P C -0.130 177.125 177.300 -0.075 0.000 1.173 1266 P CA 0.662 63.717 63.100 -0.074 0.000 0.760 1266 P CB 0.325 31.986 31.700 -0.064 0.000 0.783 1267 I N 0.618 121.131 120.570 -0.094 0.000 4.102 1267 I HA 0.555 4.726 4.170 0.001 0.000 0.325 1267 I C 0.484 176.550 176.117 -0.085 0.000 1.471 1267 I CA -0.276 60.974 61.300 -0.083 0.000 1.133 1267 I CB 0.755 38.703 38.000 -0.086 0.000 1.184 1267 I HN 0.294 nan 8.210 nan 0.000 0.451 1268 G N 1.173 109.917 108.800 -0.093 0.000 2.608 1268 G HA2 0.615 4.575 3.960 0.001 0.000 0.291 1268 G HA3 0.615 4.575 3.960 0.001 0.000 0.291 1268 G C -3.132 171.716 174.900 -0.086 0.000 1.425 1268 G CA -0.947 44.102 45.100 -0.086 0.000 0.787 1268 G HN -0.053 nan 8.290 nan 0.000 0.484 1269 P HA 0.345 nan 4.420 nan 0.000 0.270 1269 P C -0.082 177.149 177.300 -0.115 0.000 1.223 1269 P CA -0.129 62.920 63.100 -0.086 0.000 0.785 1269 P CB 0.489 32.144 31.700 -0.075 0.000 0.923 1270 M N 0.897 120.418 119.600 -0.131 0.000 2.342 1270 M HA 0.284 4.764 4.480 0.001 0.000 0.332 1270 M C 0.369 176.518 176.300 -0.253 0.000 1.166 1270 M CA -0.292 54.896 55.300 -0.187 0.000 1.086 1270 M CB 1.104 33.612 32.600 -0.154 0.000 1.541 1270 M HN 0.178 nan 8.290 nan 0.000 0.462 1271 K N 2.112 122.240 120.400 -0.454 0.000 2.206 1271 K HA 0.477 4.798 4.320 0.001 0.000 0.264 1271 K C -1.137 175.224 176.600 -0.399 0.000 0.967 1271 K CA -0.610 55.376 56.287 -0.502 0.000 0.844 1271 K CB 1.731 33.704 32.500 -0.878 0.000 1.099 1271 K HN 0.487 nan 8.250 nan 0.000 0.441 1272 K N 1.791 122.080 120.400 -0.185 0.000 2.324 1272 K HA 0.488 4.809 4.320 0.001 0.000 0.253 1272 K C -1.225 175.376 176.600 0.002 0.000 0.932 1272 K CA -0.876 55.360 56.287 -0.084 0.000 0.799 1272 K CB 2.320 34.758 32.500 -0.102 0.000 1.154 1272 K HN 0.164 nan 8.250 nan 0.000 0.425 1273 V N 3.744 123.695 119.914 0.062 0.000 2.483 1273 V HA 0.219 4.339 4.120 0.001 0.000 0.297 1273 V C -0.727 175.432 176.094 0.108 0.000 1.027 1273 V CA -0.986 61.377 62.300 0.105 0.000 0.855 1273 V CB 1.709 33.635 31.823 0.171 0.000 0.995 1273 V HN 0.607 nan 8.190 nan 0.000 0.424 1274 L N 6.519 127.809 121.223 0.111 0.000 2.290 1274 L HA 0.512 4.852 4.340 0.001 0.000 0.284 1274 L C -0.373 176.612 176.870 0.192 0.000 1.078 1274 L CA 0.249 55.184 54.840 0.158 0.000 0.815 1274 L CB 1.595 43.740 42.059 0.145 0.000 1.162 1274 L HN 0.472 nan 8.230 nan 0.000 0.435 1275 V N 6.568 126.640 119.914 0.263 0.000 2.304 1275 V HA 0.192 4.313 4.120 0.001 0.000 0.269 1275 V C 0.959 177.201 176.094 0.247 0.000 1.036 1275 V CA -0.538 61.933 62.300 0.284 0.000 0.840 1275 V CB 0.952 33.036 31.823 0.436 0.000 1.036 1275 V HN 0.699 nan 8.190 nan 0.000 0.466 1276 D N 2.730 123.231 120.400 0.168 0.000 2.224 1276 D HA -0.067 4.574 4.640 0.001 0.000 0.205 1276 D C 0.919 177.277 176.300 0.096 0.000 0.965 1276 D CA 1.056 55.125 54.000 0.114 0.000 0.852 1276 D CB 0.263 41.114 40.800 0.084 0.000 0.947 1276 D HN 0.534 nan 8.370 nan 0.000 0.494 1277 N N 1.396 120.168 118.700 0.119 0.000 2.527 1277 N HA 0.067 4.808 4.740 0.001 0.000 0.236 1277 N C -1.782 173.820 175.510 0.153 0.000 0.999 1277 N CA -1.849 51.260 53.050 0.098 0.000 0.935 1277 N CB 1.516 40.046 38.487 0.072 0.000 1.132 1277 N HN -0.177 nan 8.380 nan 0.000 0.511 1278 P HA -0.167 nan 4.420 nan 0.000 0.222 1278 P C 0.117 177.563 177.300 0.244 0.000 1.142 1278 P CA 1.152 64.378 63.100 0.209 0.000 0.788 1278 P CB 0.436 32.152 31.700 0.028 0.000 0.767 1279 K N -0.523 119.946 120.400 0.114 0.000 2.361 1279 K HA 0.026 4.346 4.320 0.001 0.000 0.196 1279 K C 1.148 177.737 176.600 -0.017 0.000 1.039 1279 K CA 0.155 56.469 56.287 0.045 0.000 1.001 1279 K CB -0.628 31.882 32.500 0.016 0.000 0.795 1279 K HN 0.185 nan 8.250 nan 0.000 0.495 1280 N N 1.845 120.552 118.700 0.012 0.000 2.968 1280 N HA 0.046 4.787 4.740 0.001 0.000 0.271 1280 N C -0.493 174.884 175.510 -0.223 0.000 1.174 1280 N CA -0.172 52.837 53.050 -0.069 0.000 1.096 1280 N CB 0.165 38.656 38.487 0.007 0.000 1.403 1280 N HN 0.021 nan 8.380 nan 0.000 0.522 1281 R N 2.268 122.466 120.500 -0.503 0.000 3.081 1281 R HA 0.188 4.529 4.340 0.001 0.000 0.280 1281 R C -0.355 175.042 176.300 -1.506 0.000 1.372 1281 R CA 0.135 55.449 56.100 -1.309 0.000 1.242 1281 R CB 0.041 29.595 30.300 -1.243 0.000 1.316 1281 R HN 0.486 nan 8.270 nan 0.000 0.585 1282 M N 1.004 120.097 119.600 -0.846 0.000 2.371 1282 M HA 0.351 4.832 4.480 0.001 0.000 0.287 1282 M C -2.232 173.954 176.300 -0.189 0.000 1.149 1282 M CA -1.069 53.929 55.300 -0.503 0.000 0.929 1282 M CB 1.980 34.384 32.600 -0.327 0.000 1.683 1282 M HN 0.089 nan 8.290 nan 0.000 0.470 1283 L N 4.691 125.894 121.223 -0.033 0.000 2.436 1283 L HA 0.662 5.002 4.340 0.001 0.000 0.268 1283 L C -2.047 174.823 176.870 -0.000 0.000 0.974 1283 L CA -0.496 54.377 54.840 0.054 0.000 0.826 1283 L CB 2.154 44.330 42.059 0.195 0.000 1.291 1283 L HN 0.834 nan 8.230 nan 0.000 0.406 1284 L N 5.811 127.032 121.223 -0.002 0.000 2.290 1284 L HA 0.597 4.938 4.340 0.001 0.000 0.284 1284 L C -0.977 175.884 176.870 -0.015 0.000 1.078 1284 L CA 0.368 55.196 54.840 -0.019 0.000 0.815 1284 L CB 0.588 42.639 42.059 -0.013 0.000 1.162 1284 L HN 0.554 nan 8.230 nan 0.000 0.435 1285 I N 5.466 126.005 120.570 -0.052 0.000 2.418 1285 I HA 0.384 4.555 4.170 0.001 0.000 0.287 1285 I C -0.347 175.728 176.117 -0.070 0.000 1.008 1285 I CA -0.452 60.796 61.300 -0.087 0.000 1.104 1285 I CB 1.478 39.330 38.000 -0.246 0.000 1.264 1285 I HN 0.685 nan 8.210 nan 0.000 0.438 1286 E N 5.005 125.192 120.200 -0.023 0.000 2.412 1286 E HA 0.510 4.860 4.350 0.001 0.000 0.255 1286 E C -0.338 176.270 176.600 0.014 0.000 0.933 1286 E CA -0.939 55.456 56.400 -0.009 0.000 0.823 1286 E CB 0.963 30.668 29.700 0.008 0.000 1.352 1286 E HN 0.472 nan 8.360 nan 0.000 0.406 1287 N N -0.551 118.162 118.700 0.022 0.000 2.782 1287 N HA -0.153 4.588 4.740 0.001 0.000 0.251 1287 N C -0.746 174.798 175.510 0.056 0.000 1.101 1287 N CA 0.615 53.692 53.050 0.045 0.000 0.764 1287 N CB -1.403 37.122 38.487 0.063 0.000 1.122 1287 N HN 0.473 nan 8.380 nan 0.000 0.561 1288 L N 1.099 122.324 121.223 0.003 0.000 2.397 1288 L HA 0.186 4.527 4.340 0.001 0.000 0.271 1288 L C 1.302 178.235 176.870 0.105 0.000 1.148 1288 L CA -0.183 54.637 54.840 -0.033 0.000 0.825 1288 L CB 0.519 42.434 42.059 -0.239 0.000 1.117 1288 L HN -0.123 nan 8.230 nan 0.000 0.456 1289 R N 2.554 123.218 120.500 0.274 0.000 2.449 1289 R HA 0.067 4.407 4.340 0.001 0.000 0.296 1289 R C -0.242 176.166 176.300 0.180 0.000 1.047 1289 R CA -0.287 55.944 56.100 0.217 0.000 1.018 1289 R CB 0.200 30.627 30.300 0.213 0.000 0.962 1289 R HN 0.543 nan 8.270 nan 0.000 0.428 1290 E N 1.480 121.743 120.200 0.104 0.000 2.529 1290 E HA -0.097 4.253 4.350 0.001 0.000 0.259 1290 E C 0.100 176.746 176.600 0.077 0.000 0.966 1290 E CA 0.521 56.967 56.400 0.077 0.000 0.937 1290 E CB 0.408 30.138 29.700 0.050 0.000 0.923 1290 E HN 0.629 nan 8.360 nan 0.000 0.468 1291 S N 1.561 117.304 115.700 0.072 0.000 3.521 1291 S HA -0.175 4.295 4.470 0.001 0.000 0.328 1291 S C -0.251 174.386 174.600 0.061 0.000 1.165 1291 S CA 0.774 59.008 58.200 0.057 0.000 0.941 1291 S CB -0.885 62.336 63.200 0.035 0.000 0.951 1291 S HN 0.457 nan 8.310 nan 0.000 0.539 1292 Q N 0.650 120.514 119.800 0.106 0.000 2.309 1292 Q HA 0.511 4.851 4.340 0.001 0.000 0.264 1292 Q C -2.478 173.583 176.000 0.102 0.000 1.008 1292 Q CA -2.200 53.638 55.803 0.059 0.000 0.853 1292 Q CB 1.271 30.013 28.738 0.006 0.000 1.314 1292 Q HN 0.199 nan 8.270 nan 0.000 0.448 1293 P HA 0.269 nan 4.420 nan 0.000 0.278 1293 P C -1.216 176.049 177.300 -0.059 0.000 1.238 1293 P CA -0.155 62.964 63.100 0.031 0.000 0.794 1293 P CB 0.668 32.358 31.700 -0.017 0.000 0.955 1294 Y N 0.264 120.529 120.300 -0.057 0.000 2.512 1294 Y HA 0.451 5.001 4.550 0.001 0.000 0.348 1294 Y C 0.854 176.633 175.900 -0.201 0.000 0.990 1294 Y CA -0.808 57.185 58.100 -0.177 0.000 1.033 1294 Y CB 2.564 40.810 38.460 -0.356 0.000 1.259 1294 Y HN 0.263 nan 8.280 nan 0.000 0.461 1295 R N 2.597 123.061 120.500 -0.060 0.000 2.294 1295 R HA 0.474 4.814 4.340 0.001 0.000 0.319 1295 R C -1.943 174.338 176.300 -0.031 0.000 0.984 1295 R CA -0.402 55.701 56.100 0.006 0.000 0.861 1295 R CB 0.523 30.827 30.300 0.007 0.000 1.104 1295 R HN 0.693 nan 8.270 nan 0.000 0.451 1296 Y N 1.689 122.111 120.300 0.203 0.000 2.429 1296 Y HA 0.388 4.939 4.550 0.001 0.000 0.342 1296 Y C 0.253 176.242 175.900 0.148 0.000 1.004 1296 Y CA -0.478 57.766 58.100 0.239 0.000 1.075 1296 Y CB 2.486 41.160 38.460 0.357 0.000 1.214 1296 Y HN 0.626 nan 8.280 nan 0.000 0.455 1297 T N -0.746 113.945 114.554 0.229 0.000 2.916 1297 T HA 0.834 5.185 4.350 0.001 0.000 0.305 1297 T C -1.563 173.115 174.700 -0.036 0.000 1.119 1297 T CA -0.814 61.334 62.100 0.081 0.000 1.008 1297 T CB 1.357 70.246 68.868 0.035 0.000 1.129 1297 T HN 0.358 nan 8.240 nan 0.000 0.480 1298 V N 2.682 122.515 119.914 -0.135 0.000 2.638 1298 V HA 0.726 4.846 4.120 0.001 0.000 0.306 1298 V C -0.548 175.458 176.094 -0.147 0.000 1.052 1298 V CA -0.994 61.118 62.300 -0.313 0.000 0.885 1298 V CB 1.867 33.219 31.823 -0.785 0.000 0.999 1298 V HN 1.195 nan 8.190 nan 0.000 0.424 1299 K N 3.120 123.504 120.400 -0.027 0.000 2.435 1299 K HA 0.971 5.292 4.320 0.001 0.000 0.251 1299 K C -0.888 175.964 176.600 0.419 0.000 0.954 1299 K CA -0.742 55.637 56.287 0.153 0.000 0.820 1299 K CB 2.919 35.478 32.500 0.098 0.000 1.292 1299 K HN 0.740 nan 8.250 nan 0.000 0.436 1300 A N 1.814 124.868 122.820 0.391 0.000 2.356 1300 A HA 0.678 4.998 4.320 0.001 0.000 0.323 1300 A C -1.025 176.511 177.584 -0.080 0.000 1.119 1300 A CA -0.959 51.183 52.037 0.175 0.000 0.790 1300 A CB 1.422 20.447 19.000 0.042 0.000 1.273 1300 A HN 0.860 nan 8.150 nan 0.000 0.452 1301 R N 0.912 121.050 120.500 -0.604 0.000 2.670 1301 R HA 0.579 4.919 4.340 0.001 0.000 0.289 1301 R C -0.722 175.231 176.300 -0.578 0.000 0.965 1301 R CA -0.414 55.138 56.100 -0.913 0.000 0.899 1301 R CB 1.172 30.303 30.300 -1.948 0.000 1.173 1301 R HN 0.999 nan 8.270 nan 0.000 0.456 1302 N N 1.518 119.947 118.700 -0.452 0.000 3.439 1302 N HA 0.266 5.006 4.740 0.001 0.000 0.343 1302 N C 0.713 176.043 175.510 -0.300 0.000 1.597 1302 N CA -0.337 52.510 53.050 -0.339 0.000 0.733 1302 N CB -0.096 38.221 38.487 -0.282 0.000 1.973 1302 N HN 0.470 nan 8.380 nan 0.000 0.646 1303 G N -0.866 107.779 108.800 -0.258 0.000 2.450 1303 G HA2 -0.098 3.862 3.960 0.001 0.000 0.220 1303 G HA3 -0.098 3.862 3.960 0.001 0.000 0.220 1303 G C 1.082 175.885 174.900 -0.160 0.000 1.130 1303 G CA 1.263 46.246 45.100 -0.195 0.000 0.760 1303 G HN 0.823 nan 8.290 nan 0.000 0.557 1304 A N -0.701 122.025 122.820 -0.157 0.000 2.208 1304 A HA 0.558 4.879 4.320 0.001 0.000 0.209 1304 A C 1.428 178.948 177.584 -0.107 0.000 1.161 1304 A CA 1.446 53.418 52.037 -0.109 0.000 0.782 1304 A CB -0.280 18.676 19.000 -0.073 0.000 0.816 1304 A HN 1.711 nan 8.150 nan 0.000 0.477 1305 G N -2.285 106.407 108.800 -0.179 0.000 2.306 1305 G HA2 -0.023 3.937 3.960 0.001 0.000 0.262 1305 G HA3 -0.023 3.937 3.960 0.001 0.000 0.262 1305 G C -0.974 173.770 174.900 -0.261 0.000 1.263 1305 G CA -0.587 44.397 45.100 -0.194 0.000 1.088 1305 G HN 0.425 nan 8.290 nan 0.000 0.489 1306 W N 0.846 122.125 121.300 -0.035 0.000 2.313 1306 W HA 0.590 5.250 4.660 0.001 0.000 0.328 1306 W C 0.930 177.437 176.519 -0.020 0.000 1.197 1306 W CA 0.665 57.991 57.345 -0.031 0.000 1.235 1306 W CB 1.458 30.904 29.460 -0.024 0.000 1.158 1306 W HN 0.896 nan 8.180 nan 0.000 0.578 1307 G N 2.120 111.065 108.800 0.242 0.000 2.642 1307 G HA2 0.643 4.604 3.960 0.001 0.000 0.291 1307 G HA3 0.643 4.604 3.960 0.001 0.000 0.291 1307 G C -2.452 172.535 174.900 0.144 0.000 1.345 1307 G CA -1.367 43.821 45.100 0.147 0.000 1.043 1307 G HN 0.245 nan 8.290 nan 0.000 0.528 1308 P HA 0.203 nan 4.420 nan 0.000 0.274 1308 P C -0.689 176.653 177.300 0.070 0.000 1.246 1308 P CA -0.076 63.068 63.100 0.072 0.000 0.795 1308 P CB 1.156 32.892 31.700 0.059 0.000 1.006 1309 E N 0.505 120.730 120.200 0.043 0.000 2.277 1309 E HA 0.470 4.821 4.350 0.001 0.000 0.274 1309 E C -0.150 176.469 176.600 0.030 0.000 1.022 1309 E CA -0.826 55.590 56.400 0.026 0.000 0.853 1309 E CB 0.927 30.628 29.700 0.003 0.000 1.086 1309 E HN 0.236 nan 8.360 nan 0.000 0.397 1310 R N 1.665 122.175 120.500 0.017 0.000 2.346 1310 R HA 0.222 4.563 4.340 0.001 0.000 0.311 1310 R C -0.892 175.436 176.300 0.048 0.000 0.983 1310 R CA -0.178 55.942 56.100 0.033 0.000 0.880 1310 R CB 0.964 31.276 30.300 0.019 0.000 1.100 1310 R HN 0.637 nan 8.270 nan 0.000 0.453 1311 E N 1.966 122.213 120.200 0.078 0.000 2.299 1311 E HA 0.777 5.127 4.350 0.001 0.000 0.265 1311 E C -1.734 174.964 176.600 0.163 0.000 0.911 1311 E CA -1.171 55.298 56.400 0.116 0.000 0.789 1311 E CB 1.786 31.538 29.700 0.086 0.000 1.246 1311 E HN 0.675 nan 8.360 nan 0.000 0.427 1312 A N 3.350 126.307 122.820 0.227 0.000 2.555 1312 A HA 0.437 4.757 4.320 0.001 0.000 0.297 1312 A C -1.651 176.068 177.584 0.224 0.000 1.060 1312 A CA -0.699 51.484 52.037 0.242 0.000 0.710 1312 A CB 0.982 20.220 19.000 0.398 0.000 1.282 1312 A HN 0.433 nan 8.150 nan 0.000 0.399 1313 I N 3.642 124.279 120.570 0.112 0.000 2.330 1313 I HA 0.477 4.648 4.170 0.001 0.000 0.289 1313 I C -0.583 175.534 176.117 -0.000 0.000 1.001 1313 I CA -0.398 60.948 61.300 0.077 0.000 1.193 1313 I CB 0.832 38.856 38.000 0.040 0.000 1.345 1313 I HN 0.400 nan 8.210 nan 0.000 0.461 1314 I N 5.976 126.553 120.570 0.013 0.000 2.619 1314 I HA 0.345 4.516 4.170 0.001 0.000 0.292 1314 I C -0.331 175.800 176.117 0.024 0.000 1.100 1314 I CA -0.544 60.678 61.300 -0.131 0.000 1.043 1314 I CB 2.316 39.932 38.000 -0.640 0.000 1.239 1314 I HN 0.470 nan 8.210 nan 0.000 0.420 1315 N N 6.264 124.956 118.700 -0.013 0.000 2.531 1315 N HA 0.340 5.081 4.740 0.001 0.000 0.268 1315 N C 0.659 176.174 175.510 0.009 0.000 1.023 1315 N CA -0.404 52.673 53.050 0.045 0.000 0.896 1315 N CB 1.480 39.986 38.487 0.031 0.000 1.233 1315 N HN 0.560 nan 8.380 nan 0.000 0.512 1316 L N 1.893 123.131 121.223 0.024 0.000 2.263 1316 L HA -0.178 4.163 4.340 0.001 0.000 0.216 1316 L C 2.041 178.916 176.870 0.008 0.000 1.111 1316 L CA 1.459 56.300 54.840 0.002 0.000 0.773 1316 L CB -0.286 41.780 42.059 0.011 0.000 0.906 1316 L HN 0.547 nan 8.230 nan 0.000 0.439 1317 A N -0.369 122.462 122.820 0.020 0.000 2.067 1317 A HA -0.093 4.228 4.320 0.001 0.000 0.217 1317 A C 2.083 179.672 177.584 0.007 0.000 1.156 1317 A CA 1.536 53.583 52.037 0.016 0.000 0.683 1317 A CB -0.443 18.570 19.000 0.022 0.000 0.808 1317 A HN 0.471 nan 8.150 nan 0.000 0.455 1318 T N -3.051 111.505 114.554 0.002 0.000 3.176 1318 T HA 0.234 4.585 4.350 0.001 0.000 0.263 1318 T C 0.313 175.008 174.700 -0.008 0.000 1.021 1318 T CA -0.430 61.669 62.100 -0.002 0.000 0.905 1318 T CB 0.045 68.912 68.868 -0.002 0.000 1.057 1318 T HN 0.191 nan 8.240 nan 0.000 0.558 1319 Q N 2.413 122.206 119.800 -0.012 0.000 2.259 1319 Q HA 0.495 4.836 4.340 0.001 0.000 0.246 1319 Q C -1.977 174.021 176.000 -0.002 0.000 0.920 1319 Q CA -1.464 54.331 55.803 -0.014 0.000 0.895 1319 Q CB 0.864 29.588 28.738 -0.023 0.000 1.220 1319 Q HN 0.344 nan 8.270 nan 0.000 0.439 1320 P HA 0.000 nan 4.420 nan 0.000 0.216 1320 P CA 0.000 63.103 63.100 0.006 0.000 0.800 1320 P CB 0.000 31.705 31.700 0.009 0.000 0.726