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 2h3l_1_A DATA FIRST_RESID 1310 DATA SEQUENCE GSHMGHELAK QEIRVRVEKD PELGFSISGG VGGRGNPFRP DDDGIFVTRV DATA SEQUENCE QPEGPASKLL QPGDKIIQAN GYSFINIEHG QAVSLLKTFQ NTVELIIVRE DATA SEQUENCE VSS 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 1310 G HA2 0.000 nan 3.960 nan 0.000 0.244 1310 G HA3 0.000 3.938 3.960 -0.036 0.000 0.244 1310 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1310 G CA 0.000 45.104 45.100 0.006 0.000 0.502 1311 S N -1.148 114.555 115.700 0.005 0.000 2.402 1311 S HA 0.035 4.483 4.470 -0.036 0.000 0.229 1311 S C 0.734 175.197 174.600 -0.230 0.000 1.021 1311 S CA 1.333 59.493 58.200 -0.068 0.000 0.974 1311 S CB -0.300 62.913 63.200 0.021 0.000 0.800 1311 S HN 0.622 nan 8.310 nan 0.000 0.484 1312 H N 0.165 119.144 119.070 -0.152 0.000 2.495 1312 H HA 0.597 5.143 4.556 -0.016 0.000 0.348 1312 H C -0.620 174.590 175.328 -0.197 0.000 1.113 1312 H CA -0.846 55.047 56.048 -0.258 0.000 1.195 1312 H CB 1.152 30.527 29.762 -0.645 0.000 1.521 1312 H HN 0.152 nan 8.280 nan 0.000 0.509 1313 M N 2.810 122.428 119.600 0.031 0.000 2.266 1313 M HA 0.259 4.717 4.480 -0.036 0.000 0.340 1313 M C 0.982 177.375 176.300 0.156 0.000 1.486 1313 M CA 0.836 56.180 55.300 0.073 0.000 1.209 1313 M CB -0.728 31.918 32.600 0.076 0.000 1.714 1313 M HN 0.931 nan 8.290 nan 0.000 0.459 1314 G N 3.214 112.074 108.800 0.100 0.000 2.179 1314 G HA2 -0.290 3.648 3.960 -0.036 0.000 0.260 1314 G HA3 -0.290 3.648 3.960 -0.036 0.000 0.260 1314 G C -0.172 174.842 174.900 0.191 0.000 0.977 1314 G CA 0.748 45.925 45.100 0.127 0.000 0.641 1314 G HN 1.306 nan 8.290 nan 0.000 0.533 1315 H N -2.162 116.941 119.070 0.054 0.000 3.017 1315 H HA 0.822 5.357 4.556 -0.035 0.000 0.346 1315 H C -1.000 174.343 175.328 0.026 0.000 1.286 1315 H CA -0.957 55.108 56.048 0.028 0.000 1.120 1315 H CB 1.130 30.897 29.762 0.009 0.000 1.860 1315 H HN 0.166 nan 8.280 nan 0.000 0.542 1316 E N 1.791 121.979 120.200 -0.020 0.000 2.224 1316 E HA 0.284 4.613 4.350 -0.036 0.000 0.265 1316 E C -0.528 176.045 176.600 -0.044 0.000 0.878 1316 E CA -0.890 55.458 56.400 -0.086 0.000 0.759 1316 E CB 2.739 32.428 29.700 -0.018 0.000 1.164 1316 E HN 0.386 nan 8.360 nan 0.000 0.414 1317 L N 1.910 123.048 121.223 -0.140 0.000 2.467 1317 L HA 0.204 4.523 4.340 -0.036 0.000 0.270 1317 L C 0.807 177.660 176.870 -0.029 0.000 1.205 1317 L CA -0.265 54.525 54.840 -0.083 0.000 0.828 1317 L CB 0.286 42.256 42.059 -0.150 0.000 1.101 1317 L HN 0.622 nan 8.230 nan 0.000 0.479 1318 A N 3.617 126.429 122.820 -0.013 0.000 2.507 1318 A HA 0.213 4.512 4.320 -0.036 0.000 0.235 1318 A C -0.101 177.478 177.584 -0.008 0.000 1.070 1318 A CA 0.214 52.247 52.037 -0.007 0.000 0.768 1318 A CB 0.096 19.092 19.000 -0.006 0.000 1.011 1318 A HN 0.737 nan 8.150 nan 0.000 0.502 1319 K N 0.758 121.156 120.400 -0.004 0.000 2.378 1319 K HA 0.470 4.768 4.320 -0.036 0.000 0.252 1319 K C -0.838 175.756 176.600 -0.010 0.000 0.931 1319 K CA -0.451 55.833 56.287 -0.004 0.000 0.794 1319 K CB 2.239 34.741 32.500 0.003 0.000 1.181 1319 K HN 0.786 nan 8.250 nan 0.000 0.425 1320 Q N 2.169 121.959 119.800 -0.017 0.000 2.340 1320 Q HA 0.166 4.484 4.340 -0.036 0.000 0.268 1320 Q C -1.384 174.598 176.000 -0.031 0.000 1.031 1320 Q CA -0.564 55.225 55.803 -0.022 0.000 0.804 1320 Q CB 2.012 30.735 28.738 -0.024 0.000 1.286 1320 Q HN 0.597 nan 8.270 nan 0.000 0.448 1321 E N 4.417 124.598 120.200 -0.031 0.000 2.259 1321 E HA 0.396 4.725 4.350 -0.036 0.000 0.281 1321 E C -1.101 175.472 176.600 -0.045 0.000 1.027 1321 E CA -0.260 56.116 56.400 -0.040 0.000 0.838 1321 E CB 0.753 30.432 29.700 -0.035 0.000 1.066 1321 E HN 0.531 nan 8.360 nan 0.000 0.401 1322 I N 3.877 124.413 120.570 -0.057 0.000 2.582 1322 I HA 0.373 4.521 4.170 -0.036 0.000 0.292 1322 I C -0.289 175.786 176.117 -0.070 0.000 1.066 1322 I CA -0.915 60.349 61.300 -0.059 0.000 1.053 1322 I CB 2.158 40.121 38.000 -0.063 0.000 1.241 1322 I HN 0.411 nan 8.210 nan 0.000 0.421 1323 R N 5.479 125.941 120.500 -0.064 0.000 2.294 1323 R HA 0.747 5.065 4.340 -0.036 0.000 0.319 1323 R C -1.229 175.029 176.300 -0.069 0.000 0.984 1323 R CA -0.451 55.607 56.100 -0.070 0.000 0.861 1323 R CB 1.418 31.682 30.300 -0.061 0.000 1.104 1323 R HN 0.573 nan 8.270 nan 0.000 0.451 1324 V N 1.019 120.884 119.914 -0.081 0.000 2.962 1324 V HA 0.665 4.764 4.120 -0.036 0.000 0.313 1324 V C -0.860 175.192 176.094 -0.069 0.000 1.099 1324 V CA -1.199 61.057 62.300 -0.074 0.000 0.971 1324 V CB 2.213 33.983 31.823 -0.087 0.000 1.028 1324 V HN 0.782 nan 8.190 nan 0.000 0.430 1325 R N 1.814 122.285 120.500 -0.050 0.000 2.360 1325 R HA 0.746 5.064 4.340 -0.036 0.000 0.318 1325 R C -1.410 174.884 176.300 -0.011 0.000 0.950 1325 R CA -0.594 55.485 56.100 -0.036 0.000 0.837 1325 R CB 2.156 32.435 30.300 -0.034 0.000 1.165 1325 R HN 0.694 nan 8.270 nan 0.000 0.458 1326 V N 3.482 123.405 119.914 0.015 0.000 2.394 1326 V HA 0.173 4.272 4.120 -0.036 0.000 0.282 1326 V C 0.089 176.221 176.094 0.063 0.000 1.031 1326 V CA -0.699 61.639 62.300 0.062 0.000 0.881 1326 V CB 1.665 33.577 31.823 0.148 0.000 0.982 1326 V HN 0.613 nan 8.190 nan 0.000 0.451 1327 E N 4.469 124.702 120.200 0.054 0.000 2.014 1327 E HA 0.263 4.592 4.350 -0.036 0.000 0.275 1327 E C -0.311 176.324 176.600 0.057 0.000 0.997 1327 E CA -0.444 55.983 56.400 0.045 0.000 0.804 1327 E CB 0.968 30.685 29.700 0.029 0.000 1.090 1327 E HN 0.528 nan 8.360 nan 0.000 0.401 1328 K N 2.021 122.460 120.400 0.064 0.000 2.436 1328 K HA -0.036 4.263 4.320 -0.036 0.000 0.275 1328 K C 0.437 177.061 176.600 0.039 0.000 0.999 1328 K CA 0.313 56.635 56.287 0.058 0.000 0.980 1328 K CB 0.394 32.931 32.500 0.062 0.000 0.919 1328 K HN 0.405 nan 8.250 nan 0.000 0.484 1329 D N 2.278 122.697 120.400 0.031 0.000 2.804 1329 D HA 0.063 4.681 4.640 -0.036 0.000 0.308 1329 D C -1.530 174.779 176.300 0.016 0.000 1.371 1329 D CA -0.760 53.254 54.000 0.024 0.000 0.823 1329 D CB 0.164 40.980 40.800 0.027 0.000 1.126 1329 D HN 0.341 nan 8.370 nan 0.000 0.467 1330 P HA 0.245 nan 4.420 nan 0.000 0.261 1330 P C -0.066 177.238 177.300 0.006 0.000 1.352 1330 P CA 0.016 63.125 63.100 0.014 0.000 0.891 1330 P CB 0.849 32.555 31.700 0.010 0.000 1.383 1331 E N -0.065 120.135 120.200 -0.001 0.000 2.280 1331 E HA 0.219 4.547 4.350 -0.036 0.000 0.264 1331 E C 1.342 177.924 176.600 -0.029 0.000 1.064 1331 E CA -0.703 55.682 56.400 -0.026 0.000 0.900 1331 E CB 1.487 31.168 29.700 -0.030 0.000 1.123 1331 E HN 0.008 nan 8.360 nan 0.000 0.418 1332 L N 0.421 121.579 121.223 -0.107 0.000 2.093 1332 L HA -0.093 4.226 4.340 -0.036 0.000 0.208 1332 L C 1.433 178.288 176.870 -0.024 0.000 1.085 1332 L CA 1.333 56.066 54.840 -0.179 0.000 0.755 1332 L CB -0.403 41.258 42.059 -0.664 0.000 0.904 1332 L HN 0.922 nan 8.230 nan 0.000 0.435 1333 G N 0.019 108.802 108.800 -0.028 0.000 2.148 1333 G HA2 -0.318 3.621 3.960 -0.036 0.000 0.254 1333 G HA3 -0.318 3.621 3.960 -0.036 0.000 0.254 1333 G C 0.070 175.104 174.900 0.223 0.000 0.981 1333 G CA 0.401 45.560 45.100 0.099 0.000 0.670 1333 G HN 0.415 nan 8.290 nan 0.000 0.528 1334 F N -1.477 118.502 119.950 0.049 0.000 2.686 1334 F HA 0.846 5.351 4.527 -0.037 0.000 0.311 1334 F C -0.337 175.506 175.800 0.072 0.000 1.128 1334 F CA -1.083 56.952 58.000 0.059 0.000 0.946 1334 F CB 0.826 39.861 39.000 0.058 0.000 1.336 1334 F HN 0.109 nan 8.300 nan 0.000 0.457 1335 S N 1.588 117.437 115.700 0.249 0.000 2.568 1335 S HA 0.865 5.313 4.470 -0.036 0.000 0.302 1335 S C -0.616 174.175 174.600 0.318 0.000 1.082 1335 S CA -0.693 57.608 58.200 0.168 0.000 1.009 1335 S CB 1.756 65.042 63.200 0.142 0.000 1.069 1335 S HN 0.812 nan 8.310 nan 0.000 0.500 1336 I N -1.246 119.484 120.570 0.265 0.000 2.892 1336 I HA 0.924 5.073 4.170 -0.036 0.000 0.306 1336 I C -0.494 175.807 176.117 0.307 0.000 1.078 1336 I CA -0.600 60.897 61.300 0.328 0.000 1.032 1336 I CB 2.220 40.422 38.000 0.337 0.000 1.229 1336 I HN 0.530 nan 8.210 nan 0.000 0.435 1337 S N 1.595 117.497 115.700 0.336 0.000 2.579 1337 S HA 0.981 5.429 4.470 -0.036 0.000 0.272 1337 S C -0.376 174.423 174.600 0.332 0.000 1.141 1337 S CA 0.273 58.640 58.200 0.278 0.000 0.843 1337 S CB 1.678 64.971 63.200 0.154 0.000 1.122 1337 S HN 1.626 nan 8.310 nan 0.000 0.468 1338 G N 1.042 109.992 108.800 0.251 0.000 2.292 1338 G HA2 0.505 4.443 3.960 -0.036 0.000 0.194 1338 G HA3 0.505 4.443 3.960 -0.036 0.000 0.194 1338 G C 0.285 175.300 174.900 0.191 0.000 1.329 1338 G CA 0.324 45.576 45.100 0.254 0.000 1.100 1338 G HN 2.322 nan 8.290 nan 0.000 0.470 1339 G N -2.127 106.776 108.800 0.171 0.000 2.675 1339 G HA2 0.335 4.274 3.960 -0.036 0.000 0.686 1339 G HA3 0.335 4.274 3.960 -0.036 0.000 0.686 1339 G C -0.187 174.762 174.900 0.081 0.000 1.215 1339 G CA 0.182 45.345 45.100 0.106 0.000 0.777 1339 G HN 1.810 nan 8.290 nan 0.000 0.638 1340 V N 2.002 121.947 119.914 0.052 0.000 2.540 1340 V HA 0.398 4.496 4.120 -0.036 0.000 0.297 1340 V C 2.008 178.122 176.094 0.034 0.000 1.024 1340 V CA 1.940 64.265 62.300 0.042 0.000 1.105 1340 V CB 0.590 32.430 31.823 0.028 0.000 0.938 1340 V HN 2.743 nan 8.190 nan 0.000 0.482 1341 G N 3.690 112.507 108.800 0.029 0.000 2.225 1341 G HA2 -0.175 3.764 3.960 -0.036 0.000 0.267 1341 G HA3 -0.175 3.764 3.960 -0.036 0.000 0.267 1341 G C 0.529 175.437 174.900 0.015 0.000 1.024 1341 G CA 0.367 45.478 45.100 0.018 0.000 0.784 1341 G HN 1.310 nan 8.290 nan 0.000 0.507 1342 G N -1.300 107.514 108.800 0.023 0.000 2.736 1342 G HA2 0.562 4.501 3.960 -0.036 0.000 0.229 1342 G HA3 0.562 4.501 3.960 -0.036 0.000 0.229 1342 G C 0.840 175.717 174.900 -0.039 0.000 1.380 1342 G CA -0.321 44.786 45.100 0.013 0.000 1.040 1342 G HN 0.308 nan 8.290 nan 0.000 0.568 1343 R N -0.235 120.201 120.500 -0.106 0.000 2.313 1343 R HA 0.278 4.597 4.340 -0.036 0.000 0.199 1343 R C 1.281 177.536 176.300 -0.074 0.000 0.958 1343 R CA 0.623 56.639 56.100 -0.140 0.000 1.047 1343 R CB -0.297 29.831 30.300 -0.287 0.000 0.955 1343 R HN 0.919 nan 8.270 nan 0.000 0.481 1344 G N 1.842 110.628 108.800 -0.023 0.000 2.782 1344 G HA2 -0.299 3.639 3.960 -0.036 0.000 0.228 1344 G HA3 -0.299 3.639 3.960 -0.036 0.000 0.228 1344 G C -0.911 173.974 174.900 -0.026 0.000 1.372 1344 G CA -0.278 44.808 45.100 -0.024 0.000 0.862 1344 G HN 0.566 nan 8.290 nan 0.000 0.547 1345 N N -1.311 117.319 118.700 -0.117 0.000 2.859 1345 N HA 0.709 5.427 4.740 -0.036 0.000 0.250 1345 N C -2.150 173.116 175.510 -0.407 0.000 1.341 1345 N CA -0.778 52.137 53.050 -0.226 0.000 0.881 1345 N CB 2.301 40.637 38.487 -0.252 0.000 1.516 1345 N HN 0.461 nan 8.380 nan 0.000 0.503 1346 P HA 0.236 nan 4.420 nan 0.000 0.261 1346 P C -0.437 176.408 177.300 -0.758 0.000 1.352 1346 P CA 0.106 62.786 63.100 -0.700 0.000 0.891 1346 P CB -0.064 31.210 31.700 -0.709 0.000 1.383 1347 F N 0.633 120.410 119.950 -0.289 0.000 2.390 1347 F HA 0.297 4.806 4.527 -0.031 0.000 0.281 1347 F C 1.397 177.053 175.800 -0.240 0.000 1.016 1347 F CA 0.291 58.142 58.000 -0.248 0.000 1.286 1347 F CB -0.181 38.658 39.000 -0.268 0.000 1.134 1347 F HN -0.295 nan 8.300 nan 0.000 0.597 1348 R N 1.245 121.624 120.500 -0.201 0.000 2.585 1348 R HA 0.245 4.564 4.340 -0.036 0.000 0.278 1348 R C -2.206 173.999 176.300 -0.159 0.000 1.663 1348 R CA -1.302 54.729 56.100 -0.114 0.000 1.592 1348 R CB 0.864 31.178 30.300 0.024 0.000 1.200 1348 R HN -0.022 nan 8.270 nan 0.000 0.611 1349 P HA -0.135 nan 4.420 nan 0.000 0.222 1349 P C -0.048 177.217 177.300 -0.058 0.000 1.147 1349 P CA 1.094 64.116 63.100 -0.130 0.000 0.790 1349 P CB 0.432 32.058 31.700 -0.124 0.000 0.780 1350 D N -0.604 119.781 120.400 -0.025 0.000 2.339 1350 D HA 0.006 4.624 4.640 -0.036 0.000 0.217 1350 D C 0.279 176.610 176.300 0.051 0.000 1.050 1350 D CA 0.518 54.524 54.000 0.009 0.000 0.856 1350 D CB -0.069 40.734 40.800 0.006 0.000 0.922 1350 D HN 0.181 nan 8.370 nan 0.000 0.518 1351 D N 1.471 121.922 120.400 0.086 0.000 2.274 1351 D HA 0.007 4.626 4.640 -0.036 0.000 0.239 1351 D C 0.357 176.799 176.300 0.236 0.000 1.104 1351 D CA -0.421 53.690 54.000 0.185 0.000 0.840 1351 D CB 1.255 42.239 40.800 0.307 0.000 1.100 1351 D HN -0.105 nan 8.370 nan 0.000 0.477 1352 D N 2.013 122.524 120.400 0.185 0.000 2.324 1352 D HA 0.107 4.725 4.640 -0.036 0.000 0.235 1352 D C 0.973 177.395 176.300 0.203 0.000 1.095 1352 D CA -0.530 53.571 54.000 0.169 0.000 0.871 1352 D CB -0.210 40.650 40.800 0.099 0.000 0.906 1352 D HN 0.319 nan 8.370 nan 0.000 0.522 1353 G N 0.182 109.148 108.800 0.276 0.000 2.611 1353 G HA2 0.380 4.319 3.960 -0.036 0.000 0.273 1353 G HA3 0.380 4.319 3.960 -0.036 0.000 0.273 1353 G C -0.069 174.920 174.900 0.148 0.000 1.305 1353 G CA -0.641 44.532 45.100 0.121 0.000 1.010 1353 G HN 0.167 nan 8.290 nan 0.000 0.509 1354 I N 0.408 120.955 120.570 -0.039 0.000 2.315 1354 I HA 0.371 4.520 4.170 -0.036 0.000 0.291 1354 I C -0.872 175.162 176.117 -0.140 0.000 1.006 1354 I CA -0.321 61.028 61.300 0.082 0.000 1.265 1354 I CB 0.656 38.770 38.000 0.190 0.000 1.387 1354 I HN 0.118 nan 8.210 nan 0.000 0.475 1355 F N 4.782 124.860 119.950 0.214 0.000 2.532 1355 F HA 0.411 4.923 4.527 -0.024 0.000 0.321 1355 F C 0.312 176.240 175.800 0.214 0.000 1.089 1355 F CA -0.984 57.130 58.000 0.190 0.000 0.926 1355 F CB 1.753 40.934 39.000 0.303 0.000 1.168 1355 F HN -0.005 nan 8.300 nan 0.000 0.459 1356 V N 2.184 122.251 119.914 0.256 0.000 2.446 1356 V HA 0.068 4.167 4.120 -0.036 0.000 0.276 1356 V C 0.855 177.133 176.094 0.306 0.000 1.030 1356 V CA 0.599 63.038 62.300 0.231 0.000 1.033 1356 V CB 0.543 32.379 31.823 0.020 0.000 0.993 1356 V HN 1.040 nan 8.190 nan 0.000 0.477 1357 T N 2.264 117.039 114.554 0.368 0.000 3.040 1357 T HA 0.206 4.534 4.350 -0.036 0.000 0.252 1357 T C 0.694 175.566 174.700 0.286 0.000 1.064 1357 T CA -0.005 62.335 62.100 0.399 0.000 1.110 1357 T CB 0.398 69.442 68.868 0.294 0.000 0.921 1357 T HN 0.527 nan 8.240 nan 0.000 0.480 1358 R N 0.021 120.664 120.500 0.237 0.000 2.643 1358 R HA 0.615 4.934 4.340 -0.036 0.000 0.269 1358 R C -2.465 173.953 176.300 0.197 0.000 1.037 1358 R CA -0.621 55.589 56.100 0.183 0.000 0.894 1358 R CB 2.329 32.716 30.300 0.146 0.000 1.238 1358 R HN 0.079 nan 8.270 nan 0.000 0.459 1359 V N 3.375 123.380 119.914 0.151 0.000 2.531 1359 V HA 0.243 4.341 4.120 -0.036 0.000 0.301 1359 V C -0.510 175.654 176.094 0.117 0.000 1.034 1359 V CA -0.793 61.600 62.300 0.154 0.000 0.865 1359 V CB 1.604 33.487 31.823 0.100 0.000 0.995 1359 V HN 0.754 nan 8.190 nan 0.000 0.424 1360 Q N 8.182 128.054 119.800 0.121 0.000 2.271 1360 Q HA 0.219 4.537 4.340 -0.036 0.000 0.273 1360 Q C -2.321 173.720 176.000 0.068 0.000 1.051 1360 Q CA -0.974 54.878 55.803 0.082 0.000 0.901 1360 Q CB 0.903 29.685 28.738 0.073 0.000 1.174 1360 Q HN 0.471 nan 8.270 nan 0.000 0.385 1361 P HA -0.055 nan 4.420 nan 0.000 0.268 1361 P C -0.910 176.413 177.300 0.038 0.000 1.205 1361 P CA 0.327 63.453 63.100 0.043 0.000 0.771 1361 P CB 0.471 32.193 31.700 0.037 0.000 0.858 1362 E N -0.681 119.540 120.200 0.034 0.000 2.440 1362 E HA -0.184 4.144 4.350 -0.036 0.000 0.246 1362 E C 0.683 177.303 176.600 0.034 0.000 1.165 1362 E CA 0.650 57.068 56.400 0.030 0.000 0.726 1362 E CB -1.761 27.954 29.700 0.024 0.000 1.271 1362 E HN 0.759 nan 8.360 nan 0.000 0.397 1363 G N 0.235 109.062 108.800 0.044 0.000 2.932 1363 G HA2 0.492 4.431 3.960 -0.036 0.000 0.283 1363 G HA3 0.492 4.431 3.960 -0.036 0.000 0.283 1363 G C -1.845 173.090 174.900 0.059 0.000 1.336 1363 G CA -0.909 44.222 45.100 0.053 0.000 1.056 1363 G HN -0.101 nan 8.290 nan 0.000 0.522 1364 P HA 0.045 nan 4.420 nan 0.000 0.230 1364 P C 1.004 178.354 177.300 0.082 0.000 1.158 1364 P CA 1.196 64.338 63.100 0.070 0.000 0.769 1364 P CB 0.470 32.216 31.700 0.077 0.000 0.807 1365 A N -0.820 122.066 122.820 0.110 0.000 2.390 1365 A HA 0.223 4.521 4.320 -0.036 0.000 0.232 1365 A C 2.084 179.692 177.584 0.039 0.000 1.233 1365 A CA 0.128 52.214 52.037 0.082 0.000 0.907 1365 A CB -0.564 18.529 19.000 0.155 0.000 0.967 1365 A HN 0.027 nan 8.150 nan 0.000 0.512 1366 S N 0.653 116.380 115.700 0.046 0.000 2.400 1366 S HA -0.136 4.312 4.470 -0.036 0.000 0.232 1366 S C 1.614 176.221 174.600 0.013 0.000 1.025 1366 S CA 1.580 59.799 58.200 0.032 0.000 0.993 1366 S CB -0.124 63.096 63.200 0.034 0.000 0.808 1366 S HN 0.661 nan 8.310 nan 0.000 0.478 1367 K N 0.110 120.514 120.400 0.006 0.000 2.374 1367 K HA 0.307 4.606 4.320 -0.036 0.000 0.196 1367 K C 1.079 177.668 176.600 -0.018 0.000 1.023 1367 K CA 0.146 56.431 56.287 -0.004 0.000 1.103 1367 K CB 0.247 32.746 32.500 -0.001 0.000 0.848 1367 K HN 0.294 nan 8.250 nan 0.000 0.528 1368 L N -0.280 120.925 121.223 -0.029 0.000 2.600 1368 L HA 0.252 4.570 4.340 -0.036 0.000 0.213 1368 L C 0.516 177.334 176.870 -0.086 0.000 1.045 1368 L CA 0.062 54.870 54.840 -0.054 0.000 0.863 1368 L CB 0.334 42.359 42.059 -0.056 0.000 1.189 1368 L HN -0.019 nan 8.230 nan 0.000 0.484 1369 L N -0.166 120.996 121.223 -0.103 0.000 2.322 1369 L HA 0.500 4.819 4.340 -0.036 0.000 0.269 1369 L C -0.875 175.941 176.870 -0.089 0.000 1.012 1369 L CA -0.499 54.253 54.840 -0.148 0.000 0.815 1369 L CB 1.947 43.841 42.059 -0.275 0.000 1.295 1369 L HN 0.073 nan 8.230 nan 0.000 0.438 1370 Q N 0.850 120.592 119.800 -0.098 0.000 2.421 1370 Q HA 0.414 4.733 4.340 -0.036 0.000 0.280 1370 Q C -2.581 173.367 176.000 -0.086 0.000 1.085 1370 Q CA -2.044 53.721 55.803 -0.064 0.000 0.807 1370 Q CB 2.535 31.238 28.738 -0.058 0.000 1.405 1370 Q HN 0.280 nan 8.270 nan 0.000 0.419 1371 P HA -0.040 nan 4.420 nan 0.000 0.264 1371 P C 0.538 177.590 177.300 -0.413 0.000 1.183 1371 P CA 1.347 64.404 63.100 -0.070 0.000 0.763 1371 P CB 0.381 32.154 31.700 0.121 0.000 0.807 1372 G N 1.803 110.008 108.800 -0.992 0.000 2.213 1372 G HA2 -0.185 3.754 3.960 -0.036 0.000 0.236 1372 G HA3 -0.185 3.754 3.960 -0.036 0.000 0.236 1372 G C -0.080 174.579 174.900 -0.401 0.000 0.991 1372 G CA -0.359 43.894 45.100 -1.413 0.000 0.629 1372 G HN 0.503 nan 8.290 nan 0.000 0.517 1373 D N 1.026 121.282 120.400 -0.240 0.000 2.455 1373 D HA 0.387 5.005 4.640 -0.036 0.000 0.241 1373 D C 0.521 176.739 176.300 -0.137 0.000 1.138 1373 D CA 0.495 54.409 54.000 -0.144 0.000 0.877 1373 D CB 1.128 41.829 40.800 -0.164 0.000 1.187 1373 D HN 0.485 nan 8.370 nan 0.000 0.451 1374 K N 2.736 123.009 120.400 -0.212 0.000 2.240 1374 K HA 0.352 4.650 4.320 -0.036 0.000 0.271 1374 K C -0.456 175.983 176.600 -0.268 0.000 1.018 1374 K CA -0.581 55.422 56.287 -0.473 0.000 0.874 1374 K CB 0.561 32.723 32.500 -0.563 0.000 1.098 1374 K HN 0.364 nan 8.250 nan 0.000 0.458 1375 I N 7.439 127.889 120.570 -0.200 0.000 2.337 1375 I HA 0.094 4.242 4.170 -0.036 0.000 0.291 1375 I C 1.210 177.301 176.117 -0.044 0.000 1.046 1375 I CA -0.164 61.073 61.300 -0.104 0.000 1.324 1375 I CB 0.847 38.836 38.000 -0.017 0.000 1.409 1375 I HN 0.709 nan 8.210 nan 0.000 0.494 1376 I N 2.361 122.885 120.570 -0.076 0.000 3.854 1376 I HA 0.306 4.454 4.170 -0.036 0.000 0.312 1376 I C 0.487 176.599 176.117 -0.009 0.000 1.273 1376 I CA 0.177 61.471 61.300 -0.009 0.000 1.298 1376 I CB 0.352 38.337 38.000 -0.025 0.000 1.071 1376 I HN 0.609 nan 8.210 nan 0.000 0.428 1377 Q N 1.508 121.222 119.800 -0.143 0.000 2.386 1377 Q HA 0.736 5.054 4.340 -0.036 0.000 0.274 1377 Q C -2.076 173.716 176.000 -0.346 0.000 1.011 1377 Q CA -0.726 54.977 55.803 -0.167 0.000 0.867 1377 Q CB 2.740 31.430 28.738 -0.080 0.000 1.409 1377 Q HN 0.371 nan 8.270 nan 0.000 0.395 1378 A N 3.008 125.614 122.820 -0.357 0.000 2.402 1378 A HA 0.543 4.841 4.320 -0.036 0.000 0.291 1378 A C -0.705 176.832 177.584 -0.077 0.000 1.051 1378 A CA -0.483 51.381 52.037 -0.288 0.000 0.716 1378 A CB 0.854 19.599 19.000 -0.425 0.000 1.223 1378 A HN 0.877 nan 8.150 nan 0.000 0.425 1379 N N 1.186 119.751 118.700 -0.224 0.000 2.716 1379 N HA -0.221 4.497 4.740 -0.036 0.000 0.250 1379 N C 1.119 176.589 175.510 -0.067 0.000 1.033 1379 N CA 2.831 55.734 53.050 -0.244 0.000 0.727 1379 N CB -1.009 37.069 38.487 -0.682 0.000 0.950 1379 N HN 2.208 nan 8.380 nan 0.000 0.541 1380 G N -2.705 106.040 108.800 -0.092 0.000 2.179 1380 G HA2 -0.369 3.569 3.960 -0.036 0.000 0.260 1380 G HA3 -0.369 3.569 3.960 -0.036 0.000 0.260 1380 G C -0.106 174.663 174.900 -0.218 0.000 0.977 1380 G CA 0.476 45.476 45.100 -0.168 0.000 0.641 1380 G HN 0.493 nan 8.290 nan 0.000 0.533 1381 Y N 1.169 121.507 120.300 0.063 0.000 2.308 1381 Y HA 0.615 5.143 4.550 -0.036 0.000 0.329 1381 Y C 1.004 177.016 175.900 0.187 0.000 1.111 1381 Y CA -0.005 58.197 58.100 0.170 0.000 1.179 1381 Y CB 1.702 40.361 38.460 0.331 0.000 1.201 1381 Y HN 0.113 nan 8.280 nan 0.000 0.483 1382 S N 2.542 118.433 115.700 0.319 0.000 2.528 1382 S HA 0.200 4.648 4.470 -0.036 0.000 0.277 1382 S C 0.003 174.892 174.600 0.482 0.000 1.297 1382 S CA -0.355 58.015 58.200 0.283 0.000 1.052 1382 S CB 0.037 63.337 63.200 0.166 0.000 0.917 1382 S HN 0.543 nan 8.310 nan 0.000 0.492 1383 F N 4.002 123.995 119.950 0.072 0.000 2.647 1383 F HA 0.460 4.965 4.527 -0.037 0.000 0.300 1383 F C 0.265 176.079 175.800 0.023 0.000 1.106 1383 F CA -0.733 57.297 58.000 0.050 0.000 1.313 1383 F CB -0.018 39.007 39.000 0.042 0.000 1.007 1383 F HN 0.443 nan 8.300 nan 0.000 0.536 1384 I N 0.659 121.334 120.570 0.174 0.000 2.353 1384 I HA 0.129 4.278 4.170 -0.036 0.000 0.293 1384 I C 0.308 176.466 176.117 0.068 0.000 0.992 1384 I CA -0.366 60.991 61.300 0.094 0.000 1.268 1384 I CB 0.641 38.684 38.000 0.073 0.000 1.387 1384 I HN 0.086 nan 8.210 nan 0.000 0.478 1385 N N 3.277 122.007 118.700 0.050 0.000 2.753 1385 N HA -0.206 4.512 4.740 -0.036 0.000 0.251 1385 N C -0.341 175.177 175.510 0.014 0.000 1.097 1385 N CA 0.829 53.900 53.050 0.035 0.000 0.786 1385 N CB -1.240 37.268 38.487 0.034 0.000 1.137 1385 N HN 0.566 nan 8.380 nan 0.000 0.566 1386 I N 0.787 121.352 120.570 -0.008 0.000 2.612 1386 I HA 0.067 4.215 4.170 -0.036 0.000 0.295 1386 I C 0.794 176.869 176.117 -0.071 0.000 1.011 1386 I CA -0.353 60.901 61.300 -0.075 0.000 1.326 1386 I CB 0.834 38.712 38.000 -0.203 0.000 1.427 1386 I HN 0.018 nan 8.210 nan 0.000 0.537 1387 E N 4.150 124.301 120.200 -0.081 0.000 2.314 1387 E HA 0.069 4.398 4.350 -0.036 0.000 0.262 1387 E C 0.563 177.124 176.600 -0.064 0.000 1.093 1387 E CA -0.416 55.961 56.400 -0.039 0.000 0.908 1387 E CB 0.817 30.501 29.700 -0.027 0.000 1.091 1387 E HN 0.597 nan 8.360 nan 0.000 0.425 1388 H N 2.160 121.185 119.070 -0.075 0.000 2.290 1388 H HA -0.123 4.413 4.556 -0.034 0.000 0.298 1388 H C 1.752 177.020 175.328 -0.100 0.000 1.087 1388 H CA 2.104 58.109 56.048 -0.071 0.000 1.291 1388 H CB -0.124 29.623 29.762 -0.025 0.000 1.369 1388 H HN 0.715 nan 8.280 nan 0.000 0.492 1389 G N 0.224 108.942 108.800 -0.138 0.000 2.440 1389 G HA2 -0.266 3.672 3.960 -0.036 0.000 0.218 1389 G HA3 -0.266 3.672 3.960 -0.036 0.000 0.218 1389 G C 1.721 176.479 174.900 -0.236 0.000 1.154 1389 G CA 0.729 45.714 45.100 -0.192 0.000 0.767 1389 G HN 0.502 nan 8.290 nan 0.000 0.552 1390 Q N 0.232 119.906 119.800 -0.209 0.000 2.084 1390 Q HA -0.019 4.300 4.340 -0.036 0.000 0.202 1390 Q C 3.025 178.816 176.000 -0.349 0.000 0.978 1390 Q CA 1.298 56.962 55.803 -0.231 0.000 0.844 1390 Q CB -0.288 28.338 28.738 -0.188 0.000 0.898 1390 Q HN 0.481 nan 8.270 nan 0.000 0.426 1391 A N 0.451 122.988 122.820 -0.473 0.000 1.877 1391 A HA -0.139 4.160 4.320 -0.036 0.000 0.216 1391 A C 2.369 179.733 177.584 -0.366 0.000 1.186 1391 A CA 1.379 53.013 52.037 -0.672 0.000 0.620 1391 A CB -0.762 17.783 19.000 -0.759 0.000 0.822 1391 A HN 0.207 nan 8.150 nan 0.000 0.443 1392 V N -0.113 119.571 119.914 -0.384 0.000 2.295 1392 V HA -0.233 3.866 4.120 -0.036 0.000 0.246 1392 V C 2.811 178.746 176.094 -0.265 0.000 1.049 1392 V CA 2.380 64.495 62.300 -0.309 0.000 1.024 1392 V CB -0.869 30.722 31.823 -0.386 0.000 0.648 1392 V HN 0.558 nan 8.190 nan 0.000 0.447 1393 S N -0.216 115.323 115.700 -0.268 0.000 2.368 1393 S HA -0.132 4.317 4.470 -0.036 0.000 0.225 1393 S C 1.915 176.316 174.600 -0.333 0.000 1.030 1393 S CA 1.527 59.580 58.200 -0.246 0.000 0.999 1393 S CB -0.353 62.727 63.200 -0.201 0.000 0.844 1393 S HN 0.432 nan 8.310 nan 0.000 0.459 1394 L N 0.967 121.955 121.223 -0.392 0.000 2.017 1394 L HA -0.099 4.220 4.340 -0.036 0.000 0.208 1394 L C 2.237 178.453 176.870 -1.090 0.000 1.073 1394 L CA 1.118 55.582 54.840 -0.627 0.000 0.745 1394 L CB -0.485 41.316 42.059 -0.430 0.000 0.894 1394 L HN 0.297 nan 8.230 nan 0.000 0.432 1395 L N -0.233 120.614 121.223 -0.627 0.000 2.079 1395 L HA -0.283 4.035 4.340 -0.036 0.000 0.210 1395 L C 2.645 179.254 176.870 -0.434 0.000 1.081 1395 L CA 1.396 55.938 54.840 -0.498 0.000 0.752 1395 L CB -0.503 41.520 42.059 -0.059 0.000 0.896 1395 L HN 0.281 nan 8.230 nan 0.000 0.433 1396 K N 0.006 120.195 120.400 -0.352 0.000 2.097 1396 K HA -0.183 4.116 4.320 -0.036 0.000 0.205 1396 K C 2.131 178.605 176.600 -0.210 0.000 1.050 1396 K CA 1.802 57.955 56.287 -0.223 0.000 0.938 1396 K CB -0.066 32.328 32.500 -0.178 0.000 0.718 1396 K HN 0.418 nan 8.250 nan 0.000 0.442 1397 T N -0.903 113.454 114.554 -0.327 0.000 2.915 1397 T HA -0.069 4.259 4.350 -0.036 0.000 0.269 1397 T C 0.602 175.301 174.700 -0.002 0.000 1.071 1397 T CA 0.183 62.173 62.100 -0.184 0.000 1.132 1397 T CB -0.403 68.344 68.868 -0.200 0.000 0.878 1397 T HN -0.056 nan 8.240 nan 0.000 0.479 1398 F N 2.382 122.317 119.950 -0.024 0.000 2.543 1398 F HA 0.384 4.889 4.527 -0.037 0.000 0.375 1398 F C 1.557 177.357 175.800 -0.000 0.000 1.075 1398 F CA -1.571 56.429 58.000 -0.001 0.000 1.225 1398 F CB 0.460 39.467 39.000 0.012 0.000 1.099 1398 F HN 0.161 nan 8.300 nan 0.000 0.561 1399 Q N 2.132 122.048 119.800 0.193 0.000 2.123 1399 Q HA -0.087 4.231 4.340 -0.036 0.000 0.196 1399 Q C 0.638 176.685 176.000 0.079 0.000 0.958 1399 Q CA 1.737 57.601 55.803 0.101 0.000 0.841 1399 Q CB 0.333 29.116 28.738 0.074 0.000 0.915 1399 Q HN 0.903 nan 8.270 nan 0.000 0.455 1400 N N -2.295 116.449 118.700 0.074 0.000 3.379 1400 N HA 0.091 4.810 4.740 -0.036 0.000 0.197 1400 N C -0.539 174.997 175.510 0.044 0.000 1.350 1400 N CA -0.180 52.899 53.050 0.049 0.000 1.140 1400 N CB 0.206 38.711 38.487 0.030 0.000 1.164 1400 N HN -0.230 nan 8.380 nan 0.000 0.627 1401 T N 1.157 115.718 114.554 0.012 0.000 2.869 1401 T HA 0.507 4.835 4.350 -0.036 0.000 0.295 1401 T C -0.577 174.093 174.700 -0.049 0.000 0.987 1401 T CA -0.372 61.722 62.100 -0.009 0.000 1.109 1401 T CB 1.316 70.168 68.868 -0.027 0.000 0.932 1401 T HN 0.114 nan 8.240 nan 0.000 0.518 1402 V N 3.405 123.303 119.914 -0.026 0.000 2.376 1402 V HA 0.326 4.425 4.120 -0.036 0.000 0.287 1402 V C 0.129 176.176 176.094 -0.078 0.000 1.015 1402 V CA -0.861 61.392 62.300 -0.077 0.000 0.834 1402 V CB 1.370 33.253 31.823 0.100 0.000 1.001 1402 V HN 0.888 nan 8.190 nan 0.000 0.428 1403 E N 5.272 125.386 120.200 -0.144 0.000 2.089 1403 E HA 0.520 4.849 4.350 -0.036 0.000 0.284 1403 E C -1.172 175.347 176.600 -0.135 0.000 1.023 1403 E CA -0.403 55.925 56.400 -0.119 0.000 0.819 1403 E CB 0.789 30.419 29.700 -0.117 0.000 1.076 1403 E HN 0.626 nan 8.360 nan 0.000 0.396 1404 L N 5.611 126.761 121.223 -0.122 0.000 2.325 1404 L HA 0.495 4.813 4.340 -0.036 0.000 0.278 1404 L C -0.124 176.664 176.870 -0.137 0.000 1.023 1404 L CA -0.947 53.802 54.840 -0.152 0.000 0.811 1404 L CB 1.538 43.499 42.059 -0.163 0.000 1.249 1404 L HN 0.535 nan 8.230 nan 0.000 0.431 1405 I N 4.465 124.949 120.570 -0.143 0.000 2.339 1405 I HA 0.413 4.561 4.170 -0.036 0.000 0.290 1405 I C -0.134 175.908 176.117 -0.125 0.000 0.994 1405 I CA -0.500 60.731 61.300 -0.114 0.000 1.191 1405 I CB 1.360 39.305 38.000 -0.092 0.000 1.343 1405 I HN 0.516 nan 8.210 nan 0.000 0.458 1406 I N 4.120 124.620 120.570 -0.116 0.000 2.797 1406 I HA 0.705 4.853 4.170 -0.036 0.000 0.307 1406 I C -0.913 175.147 176.117 -0.095 0.000 1.033 1406 I CA -0.962 60.265 61.300 -0.123 0.000 1.071 1406 I CB 2.227 40.140 38.000 -0.145 0.000 1.255 1406 I HN 0.122 nan 8.210 nan 0.000 0.445 1407 V N 4.018 123.875 119.914 -0.096 0.000 2.384 1407 V HA 0.508 4.606 4.120 -0.036 0.000 0.287 1407 V C -0.108 175.952 176.094 -0.058 0.000 1.020 1407 V CA -0.497 61.765 62.300 -0.064 0.000 0.850 1407 V CB 1.280 33.075 31.823 -0.048 0.000 0.987 1407 V HN 0.777 nan 8.190 nan 0.000 0.436 1408 R N 3.571 124.043 120.500 -0.046 0.000 2.387 1408 R HA 0.460 4.779 4.340 -0.036 0.000 0.314 1408 R C -0.355 175.934 176.300 -0.019 0.000 0.958 1408 R CA -0.533 55.542 56.100 -0.042 0.000 0.846 1408 R CB 1.325 31.593 30.300 -0.053 0.000 1.147 1408 R HN 0.758 nan 8.270 nan 0.000 0.447 1409 E N 2.793 122.990 120.200 -0.004 0.000 2.313 1409 E HA 0.178 4.507 4.350 -0.036 0.000 0.276 1409 E C -0.851 175.746 176.600 -0.006 0.000 1.031 1409 E CA -0.460 55.942 56.400 0.004 0.000 0.857 1409 E CB 1.961 31.677 29.700 0.027 0.000 1.040 1409 E HN 0.241 nan 8.360 nan 0.000 0.408 1410 V N 2.889 122.797 119.914 -0.010 0.000 2.349 1410 V HA 0.095 4.194 4.120 -0.036 0.000 0.284 1410 V C 0.203 176.292 176.094 -0.009 0.000 1.014 1410 V CA -0.608 61.686 62.300 -0.009 0.000 0.826 1410 V CB 1.421 33.237 31.823 -0.011 0.000 1.009 1410 V HN 0.609 nan 8.190 nan 0.000 0.431 1411 S N 3.736 119.435 115.700 -0.002 0.000 2.572 1411 S HA 0.364 4.812 4.470 -0.036 0.000 0.279 1411 S C 0.644 175.242 174.600 -0.003 0.000 1.341 1411 S CA -0.151 58.048 58.200 -0.001 0.000 1.043 1411 S CB 0.797 64.007 63.200 0.017 0.000 0.887 1411 S HN 0.779 nan 8.310 nan 0.000 0.516 1412 S N 0.000 115.695 115.700 -0.008 0.000 2.498 1412 S HA 0.000 4.448 4.470 -0.036 0.000 0.327 1412 S CA 0.000 58.193 58.200 -0.013 0.000 1.107 1412 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 1412 S HN 0.000 nan 8.310 nan 0.000 0.517