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 2yvq_1_A DATA FIRST_RESID 5 DATA SEQUENCE SSGXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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ATPVAWPSQE XXXXXLSSIR KLIRDGSIDL VINLPNNNTK FVHDNYVIRR DATA SEQUENCE TAVDSGIPLL TNFQVTKLFA EAVQ 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.564 174.600 -0.061 0.000 1.055 5 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 5 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 6 S N -0.817 114.840 115.700 -0.072 0.000 2.651 6 S HA 0.930 5.397 4.470 -0.003 0.000 0.279 6 S C 0.198 174.609 174.600 -0.316 0.000 1.148 6 S CA -0.420 57.647 58.200 -0.222 0.000 0.837 6 S CB 1.523 64.562 63.200 -0.269 0.000 1.138 6 S HN 1.307 nan 8.310 nan 0.000 0.478 1344 T N 0.325 115.017 114.554 0.230 0.000 2.665 1344 T HA -0.234 4.113 4.350 -0.003 0.000 0.268 1344 T C 2.008 176.775 174.700 0.111 0.000 1.035 1344 T CA 2.265 64.444 62.100 0.132 0.000 1.151 1344 T CB -0.698 68.226 68.868 0.093 0.000 0.862 1344 T HN 0.555 nan 8.240 nan 0.000 0.438 1345 A N 0.827 123.720 122.820 0.122 0.000 1.883 1345 A HA -0.056 4.261 4.320 -0.003 0.000 0.217 1345 A C 2.055 179.696 177.584 0.095 0.000 1.186 1345 A CA 1.579 53.670 52.037 0.090 0.000 0.624 1345 A CB -1.053 18.001 19.000 0.089 0.000 0.822 1345 A HN 0.470 nan 8.150 nan 0.000 0.444 1346 F N 0.560 120.522 119.950 0.021 0.000 2.102 1346 F HA -0.141 4.384 4.527 -0.003 0.000 0.298 1346 F C 2.019 177.817 175.800 -0.003 0.000 1.105 1346 F CA 1.742 59.743 58.000 0.001 0.000 1.239 1346 F CB -0.256 38.736 39.000 -0.012 0.000 0.991 1346 F HN 0.134 nan 8.300 nan 0.000 0.474 1347 L N 0.007 121.304 121.223 0.122 0.000 2.042 1347 L HA -0.281 4.057 4.340 -0.003 0.000 0.210 1347 L C 2.409 179.241 176.870 -0.064 0.000 1.076 1347 L CA 1.653 56.509 54.840 0.028 0.000 0.749 1347 L CB -0.765 41.338 42.059 0.073 0.000 0.893 1347 L HN 0.114 nan 8.230 nan 0.000 0.432 1348 K N -0.045 120.330 120.400 -0.042 0.000 2.152 1348 K HA -0.169 4.149 4.320 -0.003 0.000 0.206 1348 K C 2.182 178.721 176.600 -0.102 0.000 1.048 1348 K CA 1.365 57.622 56.287 -0.049 0.000 0.933 1348 K CB -0.210 32.278 32.500 -0.020 0.000 0.721 1348 K HN 0.314 nan 8.250 nan 0.000 0.447 1349 A N 0.697 123.403 122.820 -0.190 0.000 1.969 1349 A HA -0.102 4.216 4.320 -0.003 0.000 0.218 1349 A C 1.917 179.340 177.584 -0.267 0.000 1.169 1349 A CA 1.108 52.996 52.037 -0.250 0.000 0.635 1349 A CB -0.204 18.567 19.000 -0.382 0.000 0.810 1349 A HN 0.128 nan 8.150 nan 0.000 0.445 1350 M N -0.408 119.004 119.600 -0.312 0.000 2.557 1350 M HA 0.139 4.617 4.480 -0.003 0.000 0.259 1350 M C 1.442 177.681 176.300 -0.102 0.000 1.086 1350 M CA 0.812 55.984 55.300 -0.212 0.000 1.096 1350 M CB -0.950 31.547 32.600 -0.171 0.000 1.424 1350 M HN 0.378 nan 8.290 nan 0.000 0.488 1351 L N -1.428 119.745 121.223 -0.084 0.000 2.529 1351 L HA 0.080 4.418 4.340 -0.003 0.000 0.223 1351 L C 1.419 178.272 176.870 -0.027 0.000 1.113 1351 L CA -0.211 54.605 54.840 -0.040 0.000 0.861 1351 L CB -0.148 41.894 42.059 -0.028 0.000 1.012 1351 L HN 0.120 nan 8.230 nan 0.000 0.461 1352 S N -0.209 115.466 115.700 -0.043 0.000 2.580 1352 S HA -0.031 4.437 4.470 -0.003 0.000 0.266 1352 S C 1.548 176.156 174.600 0.012 0.000 1.354 1352 S CA 0.398 58.589 58.200 -0.016 0.000 1.008 1352 S CB 0.992 64.172 63.200 -0.035 0.000 0.898 1352 S HN 0.425 nan 8.310 nan 0.000 0.555 1353 T N -0.039 114.550 114.554 0.058 0.000 2.976 1353 T HA 0.369 4.717 4.350 -0.003 0.000 0.257 1353 T C 1.456 176.232 174.700 0.127 0.000 1.051 1353 T CA 0.934 63.108 62.100 0.123 0.000 1.141 1353 T CB -0.400 68.588 68.868 0.200 0.000 0.881 1353 T HN 1.573 nan 8.240 nan 0.000 0.461 1354 G N 0.178 109.019 108.800 0.068 0.000 2.284 1354 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.201 1354 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.201 1354 G C 0.528 175.318 174.900 -0.183 0.000 0.998 1354 G CA 0.021 45.071 45.100 -0.084 0.000 0.651 1354 G HN 0.469 nan 8.290 nan 0.000 0.489 1355 F N 1.990 121.948 119.950 0.012 0.000 2.749 1355 F HA 0.313 4.838 4.527 -0.003 0.000 0.300 1355 F C 1.341 177.162 175.800 0.035 0.000 1.103 1355 F CA 0.510 58.524 58.000 0.023 0.000 1.342 1355 F CB 0.311 39.320 39.000 0.015 0.000 1.098 1355 F HN 0.062 nan 8.300 nan 0.000 0.586 1356 K N 1.895 122.403 120.400 0.180 0.000 2.472 1356 K HA 0.152 4.470 4.320 -0.003 0.000 0.280 1356 K C -0.611 176.071 176.600 0.137 0.000 1.028 1356 K CA 0.688 57.054 56.287 0.132 0.000 1.045 1356 K CB -0.203 32.349 32.500 0.087 0.000 0.902 1356 K HN 0.231 nan 8.250 nan 0.000 0.478 1357 I N 4.335 125.000 120.570 0.159 0.000 2.378 1357 I HA 0.243 4.411 4.170 -0.003 0.000 0.291 1357 I C -1.944 174.331 176.117 0.262 0.000 0.992 1357 I CA -2.691 58.745 61.300 0.226 0.000 1.154 1357 I CB 1.553 39.676 38.000 0.205 0.000 1.315 1357 I HN 0.473 nan 8.210 nan 0.000 0.448 1358 P HA -0.079 nan 4.420 nan 0.000 0.264 1358 P C -0.117 177.492 177.300 0.515 0.000 1.173 1358 P CA 0.382 63.706 63.100 0.373 0.000 0.761 1358 P CB 0.742 32.653 31.700 0.351 0.000 0.794 1359 Q N 1.824 121.839 119.800 0.360 0.000 2.519 1359 Q HA 0.022 4.360 4.340 -0.003 0.000 0.248 1359 Q C 1.413 177.513 176.000 0.166 0.000 0.804 1359 Q CA -0.096 55.802 55.803 0.159 0.000 0.979 1359 Q CB 0.112 28.875 28.738 0.042 0.000 1.282 1359 Q HN 0.179 nan 8.270 nan 0.000 0.558 1360 K N 0.252 120.781 120.400 0.215 0.000 2.001 1360 K HA 0.055 4.373 4.320 -0.003 0.000 0.221 1360 K C 0.481 177.290 176.600 0.349 0.000 0.991 1360 K CA 1.512 57.925 56.287 0.209 0.000 1.047 1360 K CB -0.635 31.958 32.500 0.155 0.000 0.867 1360 K HN 0.228 nan 8.250 nan 0.000 0.469 1361 G N -0.672 108.334 108.800 0.343 0.000 2.511 1361 G HA2 0.631 4.589 3.960 -0.003 0.000 0.318 1361 G HA3 0.631 4.589 3.960 -0.003 0.000 0.318 1361 G C -1.258 173.827 174.900 0.309 0.000 1.210 1361 G CA -0.802 44.562 45.100 0.440 0.000 0.969 1361 G HN 0.362 nan 8.290 nan 0.000 0.484 1362 I N 0.535 121.288 120.570 0.306 0.000 2.436 1362 I HA 0.270 4.438 4.170 -0.003 0.000 0.289 1362 I C -0.885 175.349 176.117 0.195 0.000 1.010 1362 I CA -0.776 60.605 61.300 0.135 0.000 1.098 1362 I CB 2.134 40.136 38.000 0.002 0.000 1.266 1362 I HN 0.248 nan 8.210 nan 0.000 0.434 1363 L N 8.113 129.386 121.223 0.082 0.000 2.290 1363 L HA 0.519 4.857 4.340 -0.003 0.000 0.284 1363 L C -0.676 176.204 176.870 0.016 0.000 1.078 1363 L CA 0.253 55.127 54.840 0.058 0.000 0.815 1363 L CB 0.604 42.635 42.059 -0.047 0.000 1.162 1363 L HN 0.393 nan 8.230 nan 0.000 0.435 1364 I N 5.027 125.608 120.570 0.019 0.000 2.362 1364 I HA 0.535 4.703 4.170 -0.003 0.000 0.289 1364 I C 0.384 176.428 176.117 -0.122 0.000 0.994 1364 I CA -0.379 60.902 61.300 -0.032 0.000 1.158 1364 I CB 1.604 39.638 38.000 0.057 0.000 1.315 1364 I HN 0.769 nan 8.210 nan 0.000 0.451 1365 G N 7.989 116.690 108.800 -0.164 0.000 2.626 1365 G HA2 0.772 4.730 3.960 -0.003 0.000 0.304 1365 G HA3 0.772 4.730 3.960 -0.003 0.000 0.304 1365 G C -0.924 173.875 174.900 -0.168 0.000 1.385 1365 G CA -0.392 44.608 45.100 -0.166 0.000 0.957 1365 G HN 0.658 nan 8.290 nan 0.000 0.504 1366 I N -1.371 119.115 120.570 -0.140 0.000 3.006 1366 I HA 0.573 4.741 4.170 -0.003 0.000 0.306 1366 I C -0.738 175.353 176.117 -0.043 0.000 1.250 1366 I CA -1.308 59.918 61.300 -0.123 0.000 0.996 1366 I CB 2.355 40.255 38.000 -0.166 0.000 1.261 1366 I HN 0.452 nan 8.210 nan 0.000 0.442 1367 Q N 2.948 122.736 119.800 -0.019 0.000 2.332 1367 Q HA 0.072 4.410 4.340 -0.003 0.000 0.263 1367 Q C 0.951 176.948 176.000 -0.006 0.000 0.979 1367 Q CA 0.163 55.976 55.803 0.017 0.000 0.885 1367 Q CB 1.414 30.158 28.738 0.011 0.000 1.218 1367 Q HN 0.826 nan 8.270 nan 0.000 0.405 1368 Q N 2.028 121.813 119.800 -0.025 0.000 2.118 1368 Q HA -0.290 4.048 4.340 -0.003 0.000 0.211 1368 Q C 1.538 177.449 176.000 -0.148 0.000 0.998 1368 Q CA 2.423 58.157 55.803 -0.116 0.000 0.872 1368 Q CB -0.164 28.542 28.738 -0.054 0.000 0.925 1368 Q HN 0.867 nan 8.270 nan 0.000 0.414 1369 S N -0.957 114.711 115.700 -0.053 0.000 2.500 1369 S HA -0.123 4.345 4.470 -0.003 0.000 0.239 1369 S C 1.317 175.918 174.600 0.001 0.000 0.989 1369 S CA 0.643 58.821 58.200 -0.037 0.000 0.951 1369 S CB -0.288 62.916 63.200 0.005 0.000 0.759 1369 S HN 0.499 nan 8.310 nan 0.000 0.523 1370 F N 2.120 121.974 119.950 -0.160 0.000 2.727 1370 F HA 0.444 4.969 4.527 -0.004 0.000 0.302 1370 F C 1.927 177.651 175.800 -0.128 0.000 1.097 1370 F CA -1.060 56.855 58.000 -0.143 0.000 1.330 1370 F CB -0.044 38.871 39.000 -0.142 0.000 1.084 1370 F HN 0.034 nan 8.300 nan 0.000 0.578 1371 R N 0.672 120.996 120.500 -0.294 0.000 2.096 1371 R HA -0.187 4.151 4.340 -0.003 0.000 0.240 1371 R C -0.519 175.734 176.300 -0.079 0.000 1.139 1371 R CA 2.178 57.974 56.100 -0.507 0.000 0.952 1371 R CB -1.945 27.552 30.300 -1.339 0.000 0.854 1371 R HN 0.271 nan 8.270 nan 0.000 0.436 1372 P HA -0.198 nan 4.420 nan 0.000 0.214 1372 P C 0.969 178.218 177.300 -0.085 0.000 1.163 1372 P CA 1.285 64.370 63.100 -0.025 0.000 0.889 1372 P CB 0.002 31.655 31.700 -0.078 0.000 0.790 1373 R N -1.241 119.053 120.500 -0.343 0.000 2.120 1373 R HA -0.081 4.257 4.340 -0.003 0.000 0.234 1373 R C 2.028 178.156 176.300 -0.286 0.000 1.123 1373 R CA 1.386 57.227 56.100 -0.433 0.000 0.975 1373 R CB -1.581 28.198 30.300 -0.868 0.000 0.866 1373 R HN 0.111 nan 8.270 nan 0.000 0.446 1374 F N -0.314 119.402 119.950 -0.390 0.000 2.367 1374 F HA 0.016 4.541 4.527 -0.003 0.000 0.298 1374 F C 1.657 177.577 175.800 0.199 0.000 1.094 1374 F CA 0.512 58.537 58.000 0.042 0.000 1.409 1374 F CB -0.261 38.854 39.000 0.190 0.000 1.064 1374 F HN 0.090 nan 8.300 nan 0.000 0.528 1375 L N 0.779 122.184 121.223 0.302 0.000 2.034 1375 L HA -0.195 4.143 4.340 -0.003 0.000 0.217 1375 L C 2.477 179.317 176.870 -0.051 0.000 1.077 1375 L CA 2.391 57.309 54.840 0.131 0.000 0.769 1375 L CB -1.546 40.610 42.059 0.162 0.000 0.890 1375 L HN 0.214 nan 8.230 nan 0.000 0.435 1376 G N -1.560 107.212 108.800 -0.046 0.000 2.440 1376 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.218 1376 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.218 1376 G C 1.518 176.343 174.900 -0.125 0.000 1.154 1376 G CA 1.171 46.233 45.100 -0.063 0.000 0.767 1376 G HN 0.385 nan 8.290 nan 0.000 0.552 1377 V N 1.283 121.041 119.914 -0.260 0.000 2.453 1377 V HA -0.031 4.087 4.120 -0.003 0.000 0.247 1377 V C 3.252 179.150 176.094 -0.327 0.000 1.048 1377 V CA 1.750 63.839 62.300 -0.352 0.000 1.049 1377 V CB -0.691 30.775 31.823 -0.596 0.000 0.672 1377 V HN 0.484 nan 8.190 nan 0.000 0.457 1378 A N -0.022 122.564 122.820 -0.389 0.000 1.858 1378 A HA -0.286 4.032 4.320 -0.003 0.000 0.216 1378 A C 2.280 179.855 177.584 -0.015 0.000 1.190 1378 A CA 2.060 54.043 52.037 -0.090 0.000 0.617 1378 A CB -0.602 18.421 19.000 0.038 0.000 0.827 1378 A HN 0.586 nan 8.150 nan 0.000 0.443 1379 E N -0.654 119.515 120.200 -0.051 0.000 2.097 1379 E HA -0.322 4.026 4.350 -0.003 0.000 0.196 1379 E C 2.215 178.850 176.600 0.058 0.000 1.000 1379 E CA 1.680 58.083 56.400 0.004 0.000 0.804 1379 E CB -0.158 29.523 29.700 -0.032 0.000 0.740 1379 E HN 0.767 nan 8.360 nan 0.000 0.454 1380 Q N 0.119 119.925 119.800 0.010 0.000 2.124 1380 Q HA -0.153 4.185 4.340 -0.003 0.000 0.202 1380 Q C 2.287 178.330 176.000 0.073 0.000 0.977 1380 Q CA 1.279 57.094 55.803 0.019 0.000 0.850 1380 Q CB -0.020 28.707 28.738 -0.019 0.000 0.901 1380 Q HN 0.366 nan 8.270 nan 0.000 0.429 1381 L N -0.160 121.123 121.223 0.102 0.000 2.093 1381 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 1381 L C 2.768 179.829 176.870 0.318 0.000 1.085 1381 L CA 1.423 56.396 54.840 0.222 0.000 0.755 1381 L CB -0.796 41.345 42.059 0.136 0.000 0.904 1381 L HN 0.474 nan 8.230 nan 0.000 0.435 1382 H N 0.788 119.934 119.070 0.125 0.000 2.299 1382 H HA -0.129 4.425 4.556 -0.003 0.000 0.302 1382 H C 1.451 176.812 175.328 0.055 0.000 1.078 1382 H CA 1.473 57.575 56.048 0.090 0.000 1.323 1382 H CB 0.155 29.928 29.762 0.018 0.000 1.381 1382 H HN 0.312 nan 8.280 nan 0.000 0.498 1383 N N 1.291 119.956 118.700 -0.060 0.000 2.635 1383 N HA -0.088 4.650 4.740 -0.003 0.000 0.191 1383 N C 0.409 175.845 175.510 -0.123 0.000 1.155 1383 N CA 0.634 53.605 53.050 -0.132 0.000 0.927 1383 N CB -0.003 38.471 38.487 -0.022 0.000 0.976 1383 N HN 0.517 nan 8.380 nan 0.000 0.448 1384 E N -0.977 119.174 120.200 -0.082 0.000 2.603 1384 E HA 0.209 4.557 4.350 -0.003 0.000 0.211 1384 E C 0.982 177.424 176.600 -0.264 0.000 0.995 1384 E CA -0.218 56.117 56.400 -0.107 0.000 0.990 1384 E CB 0.371 30.079 29.700 0.012 0.000 1.036 1384 E HN 0.311 nan 8.360 nan 0.000 0.475 1385 G N 0.996 109.642 108.800 -0.257 0.000 2.176 1385 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.232 1385 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.232 1385 G C 0.072 174.813 174.900 -0.264 0.000 0.986 1385 G CA -0.310 44.613 45.100 -0.294 0.000 0.643 1385 G HN 0.206 nan 8.290 nan 0.000 0.522 1386 F N 1.228 121.171 119.950 -0.013 0.000 2.384 1386 F HA 0.533 5.058 4.527 -0.003 0.000 0.338 1386 F C 0.892 176.738 175.800 0.076 0.000 1.103 1386 F CA -0.277 57.761 58.000 0.063 0.000 1.157 1386 F CB 1.166 40.236 39.000 0.116 0.000 1.167 1386 F HN -0.006 nan 8.300 nan 0.000 0.529 1387 K N 4.227 124.803 120.400 0.293 0.000 2.201 1387 K HA 0.515 4.833 4.320 -0.003 0.000 0.278 1387 K C -1.234 175.434 176.600 0.113 0.000 1.027 1387 K CA -0.414 55.951 56.287 0.130 0.000 0.909 1387 K CB 0.633 33.187 32.500 0.090 0.000 1.062 1387 K HN 0.627 nan 8.250 nan 0.000 0.465 1388 L N 4.894 126.083 121.223 -0.057 0.000 2.325 1388 L HA 0.514 4.852 4.340 -0.003 0.000 0.278 1388 L C -0.803 175.894 176.870 -0.290 0.000 1.023 1388 L CA -0.931 53.896 54.840 -0.023 0.000 0.811 1388 L CB 0.849 42.927 42.059 0.031 0.000 1.249 1388 L HN 0.559 nan 8.230 nan 0.000 0.431 1389 F N 1.311 121.273 119.950 0.021 0.000 2.551 1389 F HA 0.824 5.349 4.527 -0.004 0.000 0.316 1389 F C 0.203 175.971 175.800 -0.053 0.000 1.089 1389 F CA -0.508 57.480 58.000 -0.020 0.000 0.915 1389 F CB 2.187 41.169 39.000 -0.030 0.000 1.186 1389 F HN 0.512 nan 8.300 nan 0.000 0.456 1390 A N 0.313 123.180 122.820 0.078 0.000 2.610 1390 A HA 0.702 5.020 4.320 -0.003 0.000 0.291 1390 A C -0.750 176.749 177.584 -0.141 0.000 1.086 1390 A CA -0.855 51.155 52.037 -0.045 0.000 0.677 1390 A CB 0.749 19.746 19.000 -0.006 0.000 1.278 1390 A HN 0.724 nan 8.150 nan 0.000 0.414 1391 T N -0.813 113.544 114.554 -0.329 0.000 2.930 1391 T HA 0.286 4.634 4.350 -0.003 0.000 0.306 1391 T C 1.029 175.611 174.700 -0.196 0.000 1.045 1391 T CA 0.624 62.447 62.100 -0.463 0.000 1.134 1391 T CB 0.965 69.194 68.868 -1.066 0.000 0.961 1391 T HN 0.889 nan 8.240 nan 0.000 0.545 1392 E N 2.440 122.572 120.200 -0.112 0.000 2.170 1392 E HA -0.378 3.970 4.350 -0.003 0.000 0.229 1392 E C 2.289 178.910 176.600 0.034 0.000 1.074 1392 E CA 2.166 58.560 56.400 -0.010 0.000 0.930 1392 E CB -0.796 28.924 29.700 0.034 0.000 0.806 1392 E HN 0.872 nan 8.360 nan 0.000 0.478 1393 A N -0.457 122.401 122.820 0.063 0.000 1.892 1393 A HA -0.257 4.061 4.320 -0.003 0.000 0.218 1393 A C 2.475 180.143 177.584 0.139 0.000 1.188 1393 A CA 2.570 54.667 52.037 0.101 0.000 0.631 1393 A CB -1.157 17.911 19.000 0.114 0.000 0.822 1393 A HN 0.480 nan 8.150 nan 0.000 0.447 1394 T N -0.961 113.661 114.554 0.113 0.000 2.821 1394 T HA -0.089 4.259 4.350 -0.003 0.000 0.267 1394 T C 2.267 177.120 174.700 0.255 0.000 1.046 1394 T CA 1.519 63.767 62.100 0.247 0.000 1.139 1394 T CB -0.256 68.694 68.868 0.137 0.000 0.871 1394 T HN 0.534 nan 8.240 nan 0.000 0.454 1395 S N 0.916 116.672 115.700 0.093 0.000 2.368 1395 S HA -0.158 4.310 4.470 -0.003 0.000 0.225 1395 S C 1.731 176.340 174.600 0.016 0.000 1.030 1395 S CA 1.324 59.539 58.200 0.024 0.000 0.999 1395 S CB -0.493 62.698 63.200 -0.014 0.000 0.844 1395 S HN 0.380 nan 8.310 nan 0.000 0.459 1396 D N 0.011 120.447 120.400 0.060 0.000 2.144 1396 D HA -0.092 4.546 4.640 -0.003 0.000 0.199 1396 D C 1.386 177.735 176.300 0.082 0.000 0.984 1396 D CA 1.026 55.058 54.000 0.054 0.000 0.834 1396 D CB -0.513 40.332 40.800 0.074 0.000 0.955 1396 D HN 0.699 nan 8.370 nan 0.000 0.465 1397 W N 1.849 123.145 121.300 -0.006 0.000 2.355 1397 W HA -0.101 4.557 4.660 -0.002 0.000 0.309 1397 W C 1.874 178.391 176.519 -0.004 0.000 1.206 1397 W CA 1.010 58.355 57.345 0.001 0.000 1.284 1397 W CB -0.659 28.807 29.460 0.011 0.000 1.145 1397 W HN -0.102 nan 8.180 nan 0.000 0.502 1398 L N 1.119 122.053 121.223 -0.482 0.000 1.970 1398 L HA -0.319 4.019 4.340 -0.003 0.000 0.212 1398 L C 2.604 179.214 176.870 -0.434 0.000 1.071 1398 L CA 1.940 56.359 54.840 -0.701 0.000 0.751 1398 L CB -1.294 40.532 42.059 -0.387 0.000 0.889 1398 L HN 0.074 nan 8.230 nan 0.000 0.432 1399 N N 0.283 118.831 118.700 -0.253 0.000 2.094 1399 N HA -0.204 4.534 4.740 -0.003 0.000 0.191 1399 N C 1.771 177.180 175.510 -0.168 0.000 1.023 1399 N CA 1.698 54.633 53.050 -0.191 0.000 0.857 1399 N CB -0.290 38.124 38.487 -0.122 0.000 1.013 1399 N HN 0.355 nan 8.380 nan 0.000 0.426 1400 A N 0.548 123.285 122.820 -0.140 0.000 2.125 1400 A HA -0.074 4.244 4.320 -0.003 0.000 0.219 1400 A C 1.043 178.553 177.584 -0.123 0.000 1.156 1400 A CA 1.179 53.163 52.037 -0.089 0.000 0.671 1400 A CB -0.315 18.676 19.000 -0.014 0.000 0.794 1400 A HN 0.323 nan 8.150 nan 0.000 0.459 1401 N N 0.372 118.932 118.700 -0.233 0.000 2.389 1401 N HA 0.145 4.883 4.740 -0.003 0.000 0.260 1401 N C -0.343 175.041 175.510 -0.210 0.000 1.191 1401 N CA -0.183 52.733 53.050 -0.224 0.000 0.885 1401 N CB 0.301 38.585 38.487 -0.338 0.000 1.162 1401 N HN 0.279 nan 8.380 nan 0.000 0.512 1402 N N -0.583 118.008 118.700 -0.181 0.000 2.741 1402 N HA -0.142 4.596 4.740 -0.003 0.000 0.250 1402 N C -1.230 174.138 175.510 -0.236 0.000 1.115 1402 N CA 0.605 53.554 53.050 -0.167 0.000 0.724 1402 N CB -1.123 37.298 38.487 -0.110 0.000 1.090 1402 N HN 0.048 nan 8.380 nan 0.000 0.558 1403 V N 0.667 120.397 119.914 -0.308 0.000 2.357 1403 V HA 0.314 4.432 4.120 -0.003 0.000 0.281 1403 V C -2.120 173.731 176.094 -0.404 0.000 1.015 1403 V CA -1.380 60.683 62.300 -0.394 0.000 0.827 1403 V CB 2.028 33.652 31.823 -0.330 0.000 1.018 1403 V HN -0.150 nan 8.190 nan 0.000 0.432 1404 P HA 0.385 nan 4.420 nan 0.000 0.266 1404 P C -0.417 176.727 177.300 -0.260 0.000 1.195 1404 P CA 0.439 63.334 63.100 -0.343 0.000 0.768 1404 P CB 0.741 32.242 31.700 -0.331 0.000 0.838 1405 A N 1.915 124.612 122.820 -0.205 0.000 2.594 1405 A HA 0.597 4.915 4.320 -0.003 0.000 0.296 1405 A C -0.928 176.535 177.584 -0.202 0.000 1.061 1405 A CA -0.426 51.490 52.037 -0.201 0.000 0.689 1405 A CB 0.889 19.803 19.000 -0.145 0.000 1.280 1405 A HN 0.349 nan 8.150 nan 0.000 0.406 1406 T N 4.380 118.754 114.554 -0.299 0.000 2.767 1406 T HA 0.652 5.000 4.350 -0.003 0.000 0.284 1406 T C -2.649 172.014 174.700 -0.062 0.000 0.973 1406 T CA -1.030 60.939 62.100 -0.217 0.000 0.996 1406 T CB 1.373 70.019 68.868 -0.370 0.000 0.927 1406 T HN 0.540 nan 8.240 nan 0.000 0.456 1407 P HA 0.366 nan 4.420 nan 0.000 0.278 1407 P C -0.790 176.537 177.300 0.046 0.000 1.238 1407 P CA -0.417 62.688 63.100 0.007 0.000 0.794 1407 P CB 1.039 32.739 31.700 -0.000 0.000 0.955 1408 V N -0.928 118.985 119.914 -0.003 0.000 3.040 1408 V HA 0.898 5.016 4.120 -0.003 0.000 0.312 1408 V C -0.411 175.625 176.094 -0.096 0.000 1.115 1408 V CA -1.500 60.790 62.300 -0.017 0.000 0.998 1408 V CB 1.426 33.234 31.823 -0.024 0.000 1.042 1408 V HN 0.686 nan 8.190 nan 0.000 0.433 1409 A N 1.502 124.292 122.820 -0.051 0.000 2.293 1409 A HA 0.703 5.021 4.320 -0.003 0.000 0.302 1409 A C -0.645 176.932 177.584 -0.012 0.000 1.119 1409 A CA -0.602 51.428 52.037 -0.013 0.000 0.823 1409 A CB 0.308 19.346 19.000 0.064 0.000 1.097 1409 A HN 0.917 nan 8.150 nan 0.000 0.491 1410 W N 1.898 123.218 121.300 0.034 0.000 2.181 1410 W HA 0.307 4.966 4.660 -0.002 0.000 0.335 1410 W C -1.721 174.831 176.519 0.055 0.000 1.310 1410 W CA -1.028 56.343 57.345 0.045 0.000 1.226 1410 W CB 0.277 29.801 29.460 0.108 0.000 1.155 1410 W HN 0.591 nan 8.180 nan 0.000 0.565 1411 P HA -0.300 nan 4.420 nan 0.000 0.216 1411 P C 1.749 179.167 177.300 0.196 0.000 1.153 1411 P CA 2.924 66.141 63.100 0.195 0.000 0.858 1411 P CB 0.002 31.797 31.700 0.158 0.000 0.789 1412 S N -0.965 114.877 115.700 0.236 0.000 2.399 1412 S HA -0.191 4.277 4.470 -0.003 0.000 0.231 1412 S C 1.673 176.366 174.600 0.155 0.000 1.022 1412 S CA 1.042 59.346 58.200 0.173 0.000 0.983 1412 S CB -1.151 62.132 63.200 0.140 0.000 0.803 1412 S HN 0.255 nan 8.310 nan 0.000 0.480 1413 Q N 1.036 120.965 119.800 0.214 0.000 2.222 1413 Q HA 0.294 4.632 4.340 -0.003 0.000 0.206 1413 Q C 0.036 176.125 176.000 0.149 0.000 0.877 1413 Q CA -0.169 55.745 55.803 0.184 0.000 0.958 1413 Q CB 0.291 29.181 28.738 0.254 0.000 1.075 1413 Q HN 0.683 nan 8.270 nan 0.000 0.483 1421 S N 0.528 116.252 115.700 0.040 0.000 2.693 1421 S HA 0.507 4.975 4.470 -0.003 0.000 0.276 1421 S C -0.025 174.579 174.600 0.007 0.000 1.192 1421 S CA -0.455 57.762 58.200 0.028 0.000 0.994 1421 S CB 1.900 65.123 63.200 0.037 0.000 1.012 1421 S HN 0.603 nan 8.310 nan 0.000 0.550 1422 S N 0.089 115.786 115.700 -0.005 0.000 2.537 1422 S HA 0.336 4.804 4.470 -0.003 0.000 0.275 1422 S C 1.233 175.802 174.600 -0.053 0.000 1.272 1422 S CA -0.717 57.474 58.200 -0.015 0.000 1.050 1422 S CB -0.127 63.071 63.200 -0.005 0.000 0.961 1422 S HN 0.564 nan 8.310 nan 0.000 0.496 1423 I N 4.874 125.408 120.570 -0.061 0.000 2.202 1423 I HA -0.196 3.972 4.170 -0.003 0.000 0.242 1423 I C 2.637 178.697 176.117 -0.096 0.000 1.091 1423 I CA 1.312 62.551 61.300 -0.103 0.000 1.368 1423 I CB -0.316 37.627 38.000 -0.095 0.000 1.058 1423 I HN 0.766 nan 8.210 nan 0.000 0.410 1424 R N 1.561 122.026 120.500 -0.059 0.000 2.096 1424 R HA -0.174 4.164 4.340 -0.003 0.000 0.235 1424 R C 2.035 178.303 176.300 -0.054 0.000 1.127 1424 R CA 1.262 57.331 56.100 -0.050 0.000 0.968 1424 R CB -0.590 29.693 30.300 -0.028 0.000 0.861 1424 R HN 0.285 nan 8.270 nan 0.000 0.440 1425 K N 0.989 121.359 120.400 -0.050 0.000 2.026 1425 K HA -0.056 4.262 4.320 -0.003 0.000 0.208 1425 K C 2.230 178.787 176.600 -0.071 0.000 1.048 1425 K CA 1.612 57.872 56.287 -0.046 0.000 0.929 1425 K CB -0.221 32.259 32.500 -0.032 0.000 0.713 1425 K HN 0.194 nan 8.250 nan 0.000 0.439 1426 L N 0.717 121.871 121.223 -0.116 0.000 2.046 1426 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 1426 L C 2.400 179.172 176.870 -0.163 0.000 1.077 1426 L CA 1.143 55.872 54.840 -0.185 0.000 0.747 1426 L CB -0.423 41.426 42.059 -0.350 0.000 0.896 1426 L HN 0.176 nan 8.230 nan 0.000 0.432 1427 I N -0.571 119.916 120.570 -0.138 0.000 2.252 1427 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 1427 I C 2.862 178.944 176.117 -0.059 0.000 1.102 1427 I CA 1.020 62.261 61.300 -0.099 0.000 1.385 1427 I CB -0.278 37.672 38.000 -0.083 0.000 1.064 1427 I HN 0.229 nan 8.210 nan 0.000 0.414 1428 R N 1.384 121.854 120.500 -0.050 0.000 2.083 1428 R HA -0.238 4.100 4.340 -0.003 0.000 0.237 1428 R C 1.289 177.575 176.300 -0.023 0.000 1.137 1428 R CA 2.318 58.401 56.100 -0.028 0.000 0.951 1428 R CB -0.228 30.056 30.300 -0.025 0.000 0.851 1428 R HN 0.503 nan 8.270 nan 0.000 0.434 1429 D N -1.882 118.499 120.400 -0.032 0.000 2.336 1429 D HA 0.125 4.762 4.640 -0.003 0.000 0.228 1429 D C 0.746 177.035 176.300 -0.019 0.000 1.120 1429 D CA 0.545 54.533 54.000 -0.020 0.000 0.839 1429 D CB 0.570 41.360 40.800 -0.016 0.000 0.932 1429 D HN 0.387 nan 8.370 nan 0.000 0.509 1430 G N -0.379 108.405 108.800 -0.028 0.000 2.148 1430 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.254 1430 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.254 1430 G C 1.233 176.123 174.900 -0.017 0.000 0.981 1430 G CA 0.486 45.576 45.100 -0.017 0.000 0.670 1430 G HN 0.347 nan 8.290 nan 0.000 0.528 1431 S N -0.712 114.953 115.700 -0.058 0.000 2.436 1431 S HA 0.264 4.732 4.470 -0.003 0.000 0.228 1431 S C 0.992 175.525 174.600 -0.112 0.000 1.014 1431 S CA 0.735 58.898 58.200 -0.061 0.000 0.950 1431 S CB 0.292 63.416 63.200 -0.128 0.000 0.784 1431 S HN 0.545 nan 8.310 nan 0.000 0.504 1432 I N 2.547 123.013 120.570 -0.173 0.000 2.410 1432 I HA 0.223 4.391 4.170 -0.003 0.000 0.286 1432 I C -0.808 175.279 176.117 -0.051 0.000 1.009 1432 I CA -0.525 60.685 61.300 -0.150 0.000 1.111 1432 I CB 1.825 39.655 38.000 -0.283 0.000 1.262 1432 I HN 0.034 nan 8.210 nan 0.000 0.443 1433 D N 6.202 126.615 120.400 0.021 0.000 2.501 1433 D HA 0.311 4.949 4.640 -0.003 0.000 0.224 1433 D C -0.357 175.949 176.300 0.010 0.000 1.202 1433 D CA -0.156 53.861 54.000 0.027 0.000 0.829 1433 D CB 0.754 41.597 40.800 0.071 0.000 1.023 1433 D HN 0.208 nan 8.370 nan 0.000 0.499 1434 L N -0.162 121.047 121.223 -0.023 0.000 2.592 1434 L HA 0.516 4.854 4.340 -0.003 0.000 0.258 1434 L C -2.058 174.754 176.870 -0.096 0.000 0.926 1434 L CA -0.768 54.018 54.840 -0.089 0.000 0.885 1434 L CB 2.276 44.247 42.059 -0.146 0.000 1.380 1434 L HN -0.137 nan 8.230 nan 0.000 0.415 1435 V N 5.786 125.630 119.914 -0.116 0.000 2.487 1435 V HA 0.558 4.676 4.120 -0.003 0.000 0.298 1435 V C -0.238 175.794 176.094 -0.103 0.000 1.028 1435 V CA -0.382 61.860 62.300 -0.096 0.000 0.860 1435 V CB 1.792 33.563 31.823 -0.087 0.000 0.991 1435 V HN 0.610 nan 8.190 nan 0.000 0.427 1436 I N 4.896 125.420 120.570 -0.077 0.000 2.330 1436 I HA 0.448 4.615 4.170 -0.003 0.000 0.289 1436 I C -0.067 176.005 176.117 -0.074 0.000 1.001 1436 I CA -0.125 61.140 61.300 -0.058 0.000 1.193 1436 I CB 1.164 39.170 38.000 0.011 0.000 1.345 1436 I HN 0.582 nan 8.210 nan 0.000 0.461 1437 N N 8.522 127.183 118.700 -0.066 0.000 2.609 1437 N HA 0.376 5.114 4.740 -0.003 0.000 0.268 1437 N C -1.237 174.240 175.510 -0.054 0.000 1.106 1437 N CA -0.348 52.664 53.050 -0.062 0.000 0.823 1437 N CB 1.222 39.682 38.487 -0.045 0.000 1.263 1437 N HN 0.482 nan 8.380 nan 0.000 0.533 1438 L N 2.177 123.350 121.223 -0.083 0.000 2.416 1438 L HA 0.559 4.897 4.340 -0.003 0.000 0.262 1438 L C -1.812 174.999 176.870 -0.098 0.000 1.093 1438 L CA -1.887 52.890 54.840 -0.104 0.000 0.801 1438 L CB 0.360 42.307 42.059 -0.186 0.000 1.191 1438 L HN 0.281 nan 8.230 nan 0.000 0.459 1439 P HA -0.030 nan 4.420 nan 0.000 0.263 1439 P C -1.017 176.244 177.300 -0.065 0.000 1.175 1439 P CA 0.344 63.398 63.100 -0.075 0.000 0.761 1439 P CB 0.269 31.913 31.700 -0.093 0.000 0.794 1440 N N 2.517 121.215 118.700 -0.003 0.000 2.549 1440 N HA 0.068 4.806 4.740 -0.003 0.000 0.290 1440 N C 0.047 175.584 175.510 0.045 0.000 1.122 1440 N CA -0.558 52.514 53.050 0.035 0.000 0.885 1440 N CB 0.482 39.030 38.487 0.102 0.000 1.455 1440 N HN 0.196 nan 8.380 nan 0.000 0.521 1441 N N 1.846 120.561 118.700 0.025 0.000 2.461 1441 N HA -0.037 4.701 4.740 -0.003 0.000 0.188 1441 N C 0.010 175.522 175.510 0.004 0.000 1.134 1441 N CA 0.014 53.071 53.050 0.010 0.000 0.878 1441 N CB -0.116 38.369 38.487 -0.003 0.000 0.972 1441 N HN 0.335 nan 8.380 nan 0.000 0.456 1442 N N 1.353 120.073 118.700 0.035 0.000 2.438 1442 N HA -0.042 4.696 4.740 -0.003 0.000 0.267 1442 N C 0.981 176.420 175.510 -0.119 0.000 1.222 1442 N CA 0.366 53.404 53.050 -0.021 0.000 0.930 1442 N CB 0.798 39.344 38.487 0.098 0.000 1.083 1442 N HN 0.376 nan 8.380 nan 0.000 0.476 1443 T N 1.514 115.975 114.554 -0.155 0.000 2.803 1443 T HA -0.204 4.144 4.350 -0.003 0.000 0.269 1443 T C 1.601 176.128 174.700 -0.288 0.000 1.052 1443 T CA 1.180 63.179 62.100 -0.169 0.000 1.136 1443 T CB -0.053 68.727 68.868 -0.146 0.000 0.864 1443 T HN 0.557 nan 8.240 nan 0.000 0.467 1444 K N -0.058 120.036 120.400 -0.510 0.000 2.280 1444 K HA -0.033 4.285 4.320 -0.003 0.000 0.202 1444 K C 0.644 176.659 176.600 -0.974 0.000 1.047 1444 K CA 1.134 56.930 56.287 -0.818 0.000 0.942 1444 K CB -0.145 31.632 32.500 -1.205 0.000 0.739 1444 K HN 0.515 nan 8.250 nan 0.000 0.457 1445 F N -1.511 118.241 119.950 -0.330 0.000 2.706 1445 F HA 0.125 4.650 4.527 -0.003 0.000 0.313 1445 F C 1.399 177.091 175.800 -0.181 0.000 1.096 1445 F CA -0.452 57.268 58.000 -0.467 0.000 1.219 1445 F CB 0.054 38.607 39.000 -0.744 0.000 1.051 1445 F HN -0.265 nan 8.300 nan 0.000 0.568 1446 V N 0.263 120.190 119.914 0.021 0.000 2.287 1446 V HA -0.343 3.775 4.120 -0.003 0.000 0.248 1446 V C 2.615 178.798 176.094 0.148 0.000 1.053 1446 V CA 2.511 64.858 62.300 0.078 0.000 1.027 1446 V CB -0.667 31.176 31.823 0.033 0.000 0.646 1446 V HN 0.507 nan 8.190 nan 0.000 0.447 1447 H N -0.578 118.518 119.070 0.045 0.000 2.395 1447 H HA -0.141 4.413 4.556 -0.004 0.000 0.299 1447 H C 2.197 177.636 175.328 0.185 0.000 1.070 1447 H CA 1.536 57.648 56.048 0.107 0.000 1.356 1447 H CB 0.148 29.938 29.762 0.046 0.000 1.401 1447 H HN 0.436 nan 8.280 nan 0.000 0.524 1448 D N 0.471 120.950 120.400 0.131 0.000 2.123 1448 D HA -0.155 4.483 4.640 -0.003 0.000 0.196 1448 D C 1.845 178.267 176.300 0.203 0.000 0.992 1448 D CA 0.732 54.846 54.000 0.190 0.000 0.833 1448 D CB -0.173 40.831 40.800 0.341 0.000 0.954 1448 D HN 0.419 nan 8.370 nan 0.000 0.455 1449 N N 0.033 118.869 118.700 0.228 0.000 2.188 1449 N HA -0.169 4.569 4.740 -0.003 0.000 0.184 1449 N C 1.832 177.392 175.510 0.083 0.000 1.018 1449 N CA 0.476 53.639 53.050 0.188 0.000 0.858 1449 N CB -0.412 38.189 38.487 0.191 0.000 0.989 1449 N HN 0.340 nan 8.380 nan 0.000 0.426 1450 Y N 1.981 122.263 120.300 -0.029 0.000 2.145 1450 Y HA -0.145 4.403 4.550 -0.003 0.000 0.286 1450 Y C 2.254 178.089 175.900 -0.109 0.000 1.145 1450 Y CA 1.180 59.238 58.100 -0.069 0.000 1.148 1450 Y CB -0.474 37.935 38.460 -0.085 0.000 0.981 1450 Y HN -0.225 nan 8.280 nan 0.000 0.507 1451 V N 0.736 120.513 119.914 -0.229 0.000 2.407 1451 V HA -0.327 3.790 4.120 -0.003 0.000 0.248 1451 V C 2.436 178.419 176.094 -0.184 0.000 1.055 1451 V CA 2.141 64.290 62.300 -0.251 0.000 1.049 1451 V CB -0.663 31.064 31.823 -0.160 0.000 0.662 1451 V HN 0.475 nan 8.190 nan 0.000 0.455 1452 I N -0.532 119.981 120.570 -0.095 0.000 2.179 1452 I HA -0.244 3.924 4.170 -0.003 0.000 0.242 1452 I C 2.774 178.820 176.117 -0.118 0.000 1.088 1452 I CA 1.601 62.858 61.300 -0.073 0.000 1.357 1452 I CB -0.412 37.576 38.000 -0.020 0.000 1.051 1452 I HN 0.219 nan 8.210 nan 0.000 0.409 1453 R N 0.287 120.698 120.500 -0.147 0.000 2.081 1453 R HA -0.190 4.148 4.340 -0.003 0.000 0.235 1453 R C 2.439 178.620 176.300 -0.198 0.000 1.131 1453 R CA 1.432 57.440 56.100 -0.153 0.000 0.960 1453 R CB -0.393 29.822 30.300 -0.142 0.000 0.856 1453 R HN 0.299 nan 8.270 nan 0.000 0.436 1454 R N 0.383 120.683 120.500 -0.333 0.000 2.096 1454 R HA -0.093 4.245 4.340 -0.003 0.000 0.235 1454 R C 1.769 177.971 176.300 -0.163 0.000 1.127 1454 R CA 1.877 57.790 56.100 -0.312 0.000 0.968 1454 R CB -0.175 29.819 30.300 -0.510 0.000 0.861 1454 R HN 0.094 nan 8.270 nan 0.000 0.440 1455 T N 0.484 114.954 114.554 -0.140 0.000 2.777 1455 T HA -0.075 4.273 4.350 -0.003 0.000 0.266 1455 T C 1.812 176.480 174.700 -0.052 0.000 1.040 1455 T CA 1.279 63.333 62.100 -0.077 0.000 1.141 1455 T CB -0.294 68.531 68.868 -0.071 0.000 0.868 1455 T HN 0.467 nan 8.240 nan 0.000 0.444 1456 A N 1.145 123.926 122.820 -0.066 0.000 1.858 1456 A HA -0.060 4.258 4.320 -0.003 0.000 0.216 1456 A C 2.598 180.176 177.584 -0.010 0.000 1.190 1456 A CA 1.537 53.547 52.037 -0.046 0.000 0.617 1456 A CB -1.105 17.857 19.000 -0.063 0.000 0.827 1456 A HN 0.338 nan 8.150 nan 0.000 0.443 1457 V N 0.707 120.611 119.914 -0.015 0.000 2.343 1457 V HA -0.258 3.860 4.120 -0.003 0.000 0.247 1457 V C 2.173 178.334 176.094 0.111 0.000 1.051 1457 V CA 2.325 64.648 62.300 0.039 0.000 1.036 1457 V CB -0.972 30.854 31.823 0.004 0.000 0.654 1457 V HN 0.478 nan 8.190 nan 0.000 0.451 1458 D N 0.246 120.673 120.400 0.044 0.000 2.190 1458 D HA -0.119 4.519 4.640 -0.003 0.000 0.200 1458 D C 2.101 178.506 176.300 0.174 0.000 0.992 1458 D CA 1.654 55.690 54.000 0.059 0.000 0.854 1458 D CB -0.131 40.677 40.800 0.013 0.000 0.936 1458 D HN 0.417 nan 8.370 nan 0.000 0.462 1459 S N -1.220 114.558 115.700 0.130 0.000 2.597 1459 S HA 0.326 4.794 4.470 -0.003 0.000 0.224 1459 S C 1.357 176.017 174.600 0.100 0.000 0.955 1459 S CA 0.342 58.616 58.200 0.122 0.000 0.933 1459 S CB 0.803 64.032 63.200 0.049 0.000 0.788 1459 S HN 0.394 nan 8.310 nan 0.000 0.488 1460 G N 2.021 110.905 108.800 0.141 0.000 2.168 1460 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.257 1460 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.257 1460 G C 0.010 174.894 174.900 -0.027 0.000 0.997 1460 G CA -0.187 44.914 45.100 0.001 0.000 0.708 1460 G HN 0.454 nan 8.290 nan 0.000 0.520 1461 I N 2.001 122.566 120.570 -0.007 0.000 2.441 1461 I HA 0.249 4.417 4.170 -0.003 0.000 0.287 1461 I C -1.326 174.764 176.117 -0.045 0.000 1.049 1461 I CA -2.955 58.327 61.300 -0.030 0.000 1.381 1461 I CB 0.410 38.389 38.000 -0.034 0.000 1.409 1461 I HN -0.036 nan 8.210 nan 0.000 0.523 1462 P HA 0.068 nan 4.420 nan 0.000 0.265 1462 P C -0.743 176.493 177.300 -0.107 0.000 1.193 1462 P CA -0.271 62.776 63.100 -0.088 0.000 0.765 1462 P CB 1.058 32.689 31.700 -0.115 0.000 0.823 1463 L N 4.613 125.778 121.223 -0.097 0.000 2.343 1463 L HA 0.389 4.727 4.340 -0.003 0.000 0.278 1463 L C -1.268 175.542 176.870 -0.100 0.000 0.996 1463 L CA -0.736 54.047 54.840 -0.095 0.000 0.831 1463 L CB 1.254 43.273 42.059 -0.068 0.000 1.232 1463 L HN 0.067 nan 8.230 nan 0.000 0.413 1464 L N 4.776 125.930 121.223 -0.116 0.000 2.262 1464 L HA 0.508 4.846 4.340 -0.003 0.000 0.288 1464 L C 1.117 177.957 176.870 -0.049 0.000 1.035 1464 L CA 0.206 54.988 54.840 -0.096 0.000 0.820 1464 L CB 1.221 43.198 42.059 -0.136 0.000 1.204 1464 L HN 0.798 nan 8.230 nan 0.000 0.424 1465 T N -1.407 113.129 114.554 -0.030 0.000 3.132 1465 T HA 0.275 4.623 4.350 -0.003 0.000 0.274 1465 T C 0.353 175.053 174.700 0.001 0.000 1.011 1465 T CA -0.444 61.645 62.100 -0.018 0.000 0.899 1465 T CB -0.354 68.502 68.868 -0.019 0.000 1.089 1465 T HN 0.352 nan 8.240 nan 0.000 0.543 1466 N N -0.044 118.671 118.700 0.024 0.000 2.249 1466 N HA 0.390 5.128 4.740 -0.003 0.000 0.296 1466 N C -0.107 175.480 175.510 0.129 0.000 1.051 1466 N CA -1.123 51.963 53.050 0.059 0.000 0.815 1466 N CB 1.348 39.859 38.487 0.039 0.000 1.487 1466 N HN -0.057 nan 8.380 nan 0.000 0.475 1467 F N 2.340 122.310 119.950 0.035 0.000 2.234 1467 F HA -0.048 4.477 4.527 -0.003 0.000 0.299 1467 F C 1.815 177.704 175.800 0.148 0.000 1.087 1467 F CA 1.417 59.504 58.000 0.145 0.000 1.340 1467 F CB 0.137 39.256 39.000 0.198 0.000 1.031 1467 F HN 0.569 nan 8.300 nan 0.000 0.500 1468 Q N 0.511 120.330 119.800 0.032 0.000 1.975 1468 Q HA -0.174 4.164 4.340 -0.003 0.000 0.205 1468 Q C 2.554 178.485 176.000 -0.115 0.000 0.990 1468 Q CA 2.129 57.894 55.803 -0.063 0.000 0.845 1468 Q CB -1.456 27.299 28.738 0.028 0.000 0.913 1468 Q HN 0.360 nan 8.270 nan 0.000 0.420 1469 V N 1.423 121.312 119.914 -0.042 0.000 2.220 1469 V HA -0.331 3.786 4.120 -0.003 0.000 0.250 1469 V C 2.463 178.542 176.094 -0.025 0.000 1.056 1469 V CA 2.598 64.885 62.300 -0.021 0.000 1.016 1469 V CB -1.621 30.194 31.823 -0.014 0.000 0.639 1469 V HN 0.429 nan 8.190 nan 0.000 0.446 1470 T N -0.420 114.112 114.554 -0.035 0.000 2.649 1470 T HA -0.333 4.015 4.350 -0.003 0.000 0.268 1470 T C 2.005 176.667 174.700 -0.062 0.000 1.036 1470 T CA 2.019 64.123 62.100 0.007 0.000 1.157 1470 T CB -0.380 68.564 68.868 0.126 0.000 0.861 1470 T HN 0.288 nan 8.240 nan 0.000 0.445 1471 K N 0.813 121.015 120.400 -0.330 0.000 2.063 1471 K HA -0.020 4.297 4.320 -0.003 0.000 0.208 1471 K C 2.181 178.691 176.600 -0.150 0.000 1.048 1471 K CA 1.349 57.396 56.287 -0.400 0.000 0.928 1471 K CB -0.526 31.600 32.500 -0.623 0.000 0.713 1471 K HN 0.404 nan 8.250 nan 0.000 0.442 1472 L N -0.731 120.447 121.223 -0.074 0.000 2.270 1472 L HA -0.045 4.293 4.340 -0.003 0.000 0.210 1472 L C 2.243 179.130 176.870 0.029 0.000 1.104 1472 L CA 0.182 55.011 54.840 -0.019 0.000 0.804 1472 L CB -0.351 41.706 42.059 -0.004 0.000 0.937 1472 L HN 0.016 nan 8.230 nan 0.000 0.450 1473 F N 1.110 121.021 119.950 -0.066 0.000 2.307 1473 F HA -0.210 4.315 4.527 -0.003 0.000 0.301 1473 F C 2.160 177.947 175.800 -0.022 0.000 1.076 1473 F CA 1.159 59.136 58.000 -0.039 0.000 1.383 1473 F CB 0.021 38.989 39.000 -0.054 0.000 1.055 1473 F HN 0.006 nan 8.300 nan 0.000 0.526 1474 A N -0.255 122.548 122.820 -0.029 0.000 1.924 1474 A HA 0.025 4.343 4.320 -0.003 0.000 0.211 1474 A C 2.065 179.599 177.584 -0.084 0.000 1.198 1474 A CA 0.807 52.799 52.037 -0.076 0.000 0.657 1474 A CB -0.539 18.450 19.000 -0.019 0.000 0.852 1474 A HN 0.415 nan 8.150 nan 0.000 0.454 1475 E N 0.426 120.586 120.200 -0.066 0.000 2.106 1475 E HA -0.070 4.278 4.350 -0.003 0.000 0.192 1475 E C 1.826 178.390 176.600 -0.060 0.000 0.984 1475 E CA 0.793 57.161 56.400 -0.054 0.000 0.806 1475 E CB -0.283 29.391 29.700 -0.043 0.000 0.750 1475 E HN 0.551 nan 8.360 nan 0.000 0.458 1476 A N 0.998 123.772 122.820 -0.076 0.000 2.276 1476 A HA -0.024 4.294 4.320 -0.003 0.000 0.205 1476 A C 1.499 179.030 177.584 -0.090 0.000 1.234 1476 A CA 0.599 52.592 52.037 -0.075 0.000 0.797 1476 A CB -0.616 18.338 19.000 -0.077 0.000 0.769 1476 A HN 0.143 nan 8.150 nan 0.000 0.491 1477 V N -2.475 117.384 119.914 -0.091 0.000 1.878 1477 V HA -0.408 3.710 4.120 -0.003 0.000 0.079 1477 V C 1.084 177.113 176.094 -0.108 0.000 0.474 1477 V CA 2.028 64.279 62.300 -0.082 0.000 1.423 1477 V CB -2.693 29.093 31.823 -0.061 0.000 1.673 1477 V HN 0.854 nan 8.190 nan 0.000 0.860 1478 Q N 0.000 119.697 119.800 -0.172 0.000 2.315 1478 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 1478 Q CA 0.000 55.672 55.803 -0.219 0.000 1.022 1478 Q CB 0.000 28.535 28.738 -0.339 0.000 1.108 1478 Q HN 0.000 nan 8.270 nan 0.000 0.481