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 3fb2_1_B DATA FIRST_RESID 1334 DATA SEQUENCE HSHDSHDLQR FLSDFRDLXS WINGIRGLVS SDELAKDVTG AEALLERHQE DATA SEQUENCE HRTEIDARAG TFQAFEQFGQ QLLAHGHYAS PEIKQKLDIL DQERADLEKA DATA SEQUENCE WVQRRXXLDQ CLELQLFHRD CEQAENWXAA REAFLXXXXX XXXXDSVEAL DATA SEQUENCE IKKHEDFDKA INVQEEKIAA LQAFADQLIA AGHYAKGDIS SRRNEVLDRW DATA SEQUENCE RRLKAQXIEK R 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 1334 H HA 0.000 nan 4.556 nan 0.000 0.296 1334 H C 0.000 175.362 175.328 0.057 0.000 0.993 1334 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 1334 H CB 0.000 29.725 29.762 -0.062 0.000 1.292 1335 S N 2.985 118.915 115.700 0.384 0.000 2.460 1335 S HA -0.144 4.326 4.470 0.000 0.000 0.226 1335 S C 1.791 176.519 174.600 0.214 0.000 1.057 1335 S CA 0.765 59.102 58.200 0.228 0.000 0.948 1335 S CB -0.229 63.067 63.200 0.161 0.000 0.822 1335 S HN 0.791 nan 8.310 nan 0.000 0.512 1336 H N 2.479 121.640 119.070 0.151 0.000 2.251 1336 H HA -0.100 4.456 4.556 0.000 0.000 0.294 1336 H C 1.347 176.617 175.328 -0.097 0.000 1.078 1336 H CA 2.460 58.531 56.048 0.038 0.000 1.246 1336 H CB -0.874 28.958 29.762 0.118 0.000 1.358 1336 H HN 0.414 nan 8.280 nan 0.000 0.488 1337 D N -0.515 119.769 120.400 -0.193 0.000 2.183 1337 D HA -0.113 4.527 4.640 0.000 0.000 0.203 1337 D C 2.387 178.757 176.300 0.118 0.000 0.969 1337 D CA 1.136 55.016 54.000 -0.201 0.000 0.842 1337 D CB -0.364 39.994 40.800 -0.737 0.000 0.957 1337 D HN 0.337 nan 8.370 nan 0.000 0.484 1338 S N -0.362 115.409 115.700 0.119 0.000 2.356 1338 S HA -0.253 4.217 4.470 0.000 0.000 0.223 1338 S C 2.234 176.944 174.600 0.184 0.000 1.032 1338 S CA 2.060 60.400 58.200 0.232 0.000 1.005 1338 S CB -0.550 62.770 63.200 0.200 0.000 0.867 1338 S HN 0.586 nan 8.310 nan 0.000 0.449 1339 H N -0.213 118.950 119.070 0.155 0.000 2.387 1339 H HA -0.020 4.536 4.556 0.000 0.000 0.299 1339 H C 1.955 177.388 175.328 0.175 0.000 1.090 1339 H CA 1.760 57.893 56.048 0.141 0.000 1.332 1339 H CB -1.258 28.567 29.762 0.105 0.000 1.386 1339 H HN 0.515 nan 8.280 nan 0.000 0.516 1340 D N -0.023 120.501 120.400 0.207 0.000 2.144 1340 D HA -0.099 4.541 4.640 0.000 0.000 0.199 1340 D C 2.334 178.734 176.300 0.167 0.000 0.984 1340 D CA 0.791 54.954 54.000 0.271 0.000 0.834 1340 D CB -0.244 40.731 40.800 0.290 0.000 0.955 1340 D HN 0.539 nan 8.370 nan 0.000 0.465 1341 L N 0.363 121.631 121.223 0.074 0.000 2.027 1341 L HA -0.175 4.165 4.340 0.000 0.000 0.206 1341 L C 1.929 178.867 176.870 0.113 0.000 1.074 1341 L CA 1.222 56.024 54.840 -0.064 0.000 0.745 1341 L CB -0.118 41.901 42.059 -0.067 0.000 0.898 1341 L HN 0.030 nan 8.230 nan 0.000 0.433 1342 Q N -0.332 119.556 119.800 0.147 0.000 2.291 1342 Q HA -0.196 4.144 4.340 0.000 0.000 0.205 1342 Q C 2.133 178.245 176.000 0.187 0.000 0.970 1342 Q CA 1.188 57.084 55.803 0.156 0.000 0.876 1342 Q CB -0.218 28.600 28.738 0.133 0.000 0.935 1342 Q HN 0.476 nan 8.270 nan 0.000 0.455 1343 R N -0.679 119.967 120.500 0.243 0.000 2.062 1343 R HA -0.020 4.320 4.340 0.000 0.000 0.226 1343 R C 2.033 178.580 176.300 0.411 0.000 1.125 1343 R CA 0.746 57.027 56.100 0.302 0.000 0.966 1343 R CB -0.267 30.249 30.300 0.361 0.000 0.861 1343 R HN 0.195 nan 8.270 nan 0.000 0.433 1344 F N 0.624 120.725 119.950 0.252 0.000 2.134 1344 F HA -0.202 4.325 4.527 0.000 0.000 0.299 1344 F C 1.597 177.554 175.800 0.261 0.000 1.097 1344 F CA 1.282 59.342 58.000 0.100 0.000 1.264 1344 F CB -0.127 38.577 39.000 -0.494 0.000 1.001 1344 F HN -0.037 nan 8.300 nan 0.000 0.479 1345 L N -0.058 121.310 121.223 0.241 0.000 2.141 1345 L HA -0.142 4.198 4.340 0.000 0.000 0.209 1345 L C 2.846 179.822 176.870 0.176 0.000 1.094 1345 L CA 1.897 56.847 54.840 0.184 0.000 0.763 1345 L CB -1.340 40.834 42.059 0.191 0.000 0.908 1345 L HN 0.368 nan 8.230 nan 0.000 0.437 1346 S N -0.808 114.984 115.700 0.154 0.000 2.355 1346 S HA -0.190 4.280 4.470 0.000 0.000 0.222 1346 S C 1.749 176.385 174.600 0.059 0.000 1.031 1346 S CA 1.478 59.740 58.200 0.105 0.000 0.993 1346 S CB -0.234 63.027 63.200 0.103 0.000 0.859 1346 S HN 0.440 nan 8.310 nan 0.000 0.453 1347 D N 0.672 121.132 120.400 0.100 0.000 2.092 1347 D HA -0.098 4.542 4.640 0.000 0.000 0.193 1347 D C 1.558 177.733 176.300 -0.209 0.000 0.994 1347 D CA 1.337 55.359 54.000 0.036 0.000 0.828 1347 D CB -0.739 40.245 40.800 0.307 0.000 0.963 1347 D HN 0.504 nan 8.370 nan 0.000 0.450 1348 F N 1.953 121.687 119.950 -0.361 0.000 2.063 1348 F HA -0.251 4.276 4.527 0.000 0.000 0.298 1348 F C 2.275 177.883 175.800 -0.320 0.000 1.109 1348 F CA 1.785 59.434 58.000 -0.585 0.000 1.212 1348 F CB -0.155 38.667 39.000 -0.297 0.000 0.973 1348 F HN -0.163 nan 8.300 nan 0.000 0.480 1349 R N 0.081 120.447 120.500 -0.225 0.000 2.096 1349 R HA -0.159 4.181 4.340 0.000 0.000 0.235 1349 R C 1.863 178.007 176.300 -0.259 0.000 1.127 1349 R CA 1.483 57.424 56.100 -0.266 0.000 0.968 1349 R CB -0.678 29.611 30.300 -0.019 0.000 0.861 1349 R HN 0.359 nan 8.270 nan 0.000 0.440 1350 D N 0.768 121.045 120.400 -0.205 0.000 2.117 1350 D HA -0.060 4.580 4.640 0.000 0.000 0.197 1350 D C 1.166 177.350 176.300 -0.194 0.000 0.987 1350 D CA 0.885 54.787 54.000 -0.162 0.000 0.829 1350 D CB -0.115 40.600 40.800 -0.141 0.000 0.961 1350 D HN 0.084 nan 8.370 nan 0.000 0.460 1354 W N 3.340 124.561 121.300 -0.132 0.000 2.381 1354 W HA 0.163 4.823 4.660 0.000 0.000 0.301 1354 W C 1.497 177.983 176.519 -0.054 0.000 1.205 1354 W CA 1.858 59.149 57.345 -0.090 0.000 1.285 1354 W CB -0.451 28.947 29.460 -0.104 0.000 1.133 1354 W HN 0.346 nan 8.180 nan 0.000 0.521 1355 I N 1.140 121.623 120.570 -0.146 0.000 2.163 1355 I HA -0.399 3.771 4.170 0.000 0.000 0.243 1355 I C 2.298 178.198 176.117 -0.362 0.000 1.085 1355 I CA 1.607 62.693 61.300 -0.356 0.000 1.347 1355 I CB -0.813 37.158 38.000 -0.047 0.000 1.044 1355 I HN 0.061 nan 8.210 nan 0.000 0.408 1356 N N 1.185 119.750 118.700 -0.224 0.000 2.043 1356 N HA -0.153 4.587 4.740 0.000 0.000 0.193 1356 N C 1.864 177.243 175.510 -0.219 0.000 1.037 1356 N CA 1.833 54.774 53.050 -0.182 0.000 0.851 1356 N CB -0.869 37.543 38.487 -0.124 0.000 1.027 1356 N HN 0.445 nan 8.380 nan 0.000 0.422 1357 G N 1.475 110.131 108.800 -0.241 0.000 2.480 1357 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 1357 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 1357 G C 1.667 176.378 174.900 -0.315 0.000 1.200 1357 G CA 0.739 45.701 45.100 -0.230 0.000 0.782 1357 G HN 0.303 nan 8.290 nan 0.000 0.554 1358 I N 0.341 120.596 120.570 -0.524 0.000 2.286 1358 I HA -0.073 4.097 4.170 0.000 0.000 0.248 1358 I C 2.710 178.577 176.117 -0.418 0.000 1.115 1358 I CA 1.293 62.258 61.300 -0.560 0.000 1.392 1358 I CB -0.138 37.325 38.000 -0.894 0.000 1.065 1358 I HN 0.123 nan 8.210 nan 0.000 0.418 1359 R N 0.182 120.465 120.500 -0.363 0.000 2.120 1359 R HA -0.137 4.204 4.340 0.000 0.000 0.234 1359 R C 2.228 178.431 176.300 -0.161 0.000 1.123 1359 R CA 1.364 57.332 56.100 -0.220 0.000 0.975 1359 R CB -0.660 29.534 30.300 -0.176 0.000 0.866 1359 R HN 0.532 nan 8.270 nan 0.000 0.446 1360 G N 0.764 109.465 108.800 -0.166 0.000 2.422 1360 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 1360 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 1360 G C 1.409 176.243 174.900 -0.110 0.000 1.146 1360 G CA 0.452 45.481 45.100 -0.118 0.000 0.769 1360 G HN 0.241 nan 8.290 nan 0.000 0.547 1361 L N -0.017 121.107 121.223 -0.165 0.000 2.131 1361 L HA 0.070 4.410 4.340 0.000 0.000 0.206 1361 L C 2.765 179.567 176.870 -0.114 0.000 1.087 1361 L CA 0.049 54.794 54.840 -0.157 0.000 0.767 1361 L CB -0.281 41.589 42.059 -0.315 0.000 0.917 1361 L HN 0.038 nan 8.230 nan 0.000 0.441 1362 V N -0.328 119.494 119.914 -0.152 0.000 2.913 1362 V HA -0.139 3.981 4.120 0.000 0.000 0.260 1362 V C 1.301 177.437 176.094 0.069 0.000 1.098 1362 V CA 1.692 64.026 62.300 0.057 0.000 1.121 1362 V CB -0.229 31.632 31.823 0.064 0.000 0.714 1362 V HN 0.602 nan 8.190 nan 0.000 0.487 1363 S N -0.978 114.712 115.700 -0.018 0.000 2.474 1363 S HA 0.310 4.780 4.470 0.000 0.000 0.224 1363 S C 0.148 174.712 174.600 -0.060 0.000 1.209 1363 S CA -0.365 57.807 58.200 -0.046 0.000 1.212 1363 S CB 0.459 63.630 63.200 -0.049 0.000 1.137 1363 S HN 0.396 nan 8.310 nan 0.000 0.446 1364 S N 0.828 116.498 115.700 -0.050 0.000 2.614 1364 S HA 0.358 4.828 4.470 0.000 0.000 0.265 1364 S C 0.084 174.637 174.600 -0.078 0.000 1.303 1364 S CA -0.604 57.565 58.200 -0.051 0.000 1.000 1364 S CB 0.562 63.745 63.200 -0.028 0.000 0.935 1364 S HN 0.435 nan 8.310 nan 0.000 0.551 1365 D N -0.116 120.238 120.400 -0.077 0.000 2.424 1365 D HA 0.090 4.730 4.640 0.000 0.000 0.220 1365 D C 0.034 176.278 176.300 -0.095 0.000 1.150 1365 D CA 0.057 53.997 54.000 -0.100 0.000 0.831 1365 D CB 0.272 41.016 40.800 -0.093 0.000 0.981 1365 D HN 0.694 nan 8.370 nan 0.000 0.500 1366 E N 1.540 121.697 120.200 -0.072 0.000 2.324 1366 E HA 0.191 4.542 4.350 0.000 0.000 0.271 1366 E C -0.747 175.815 176.600 -0.064 0.000 1.028 1366 E CA 0.149 56.516 56.400 -0.054 0.000 0.890 1366 E CB 0.607 30.289 29.700 -0.030 0.000 1.004 1366 E HN 0.130 nan 8.360 nan 0.000 0.431 1367 L N 3.116 124.309 121.223 -0.051 0.000 2.354 1367 L HA 0.627 4.967 4.340 0.000 0.000 0.269 1367 L C -0.024 176.850 176.870 0.006 0.000 1.005 1367 L CA -0.994 53.825 54.840 -0.035 0.000 0.819 1367 L CB 1.881 43.910 42.059 -0.050 0.000 1.311 1367 L HN 0.612 nan 8.230 nan 0.000 0.423 1368 A N 1.433 124.268 122.820 0.025 0.000 2.257 1368 A HA 0.497 4.817 4.320 0.000 0.000 0.289 1368 A C 0.297 177.922 177.584 0.068 0.000 1.095 1368 A CA -0.274 51.787 52.037 0.040 0.000 0.836 1368 A CB 0.589 19.612 19.000 0.037 0.000 1.111 1368 A HN 0.849 nan 8.150 nan 0.000 0.497 1369 K N -0.264 120.179 120.400 0.071 0.000 2.413 1369 K HA 0.181 4.501 4.320 0.000 0.000 0.204 1369 K C -1.177 175.488 176.600 0.109 0.000 1.041 1369 K CA 0.271 56.618 56.287 0.099 0.000 1.082 1369 K CB 0.397 32.945 32.500 0.079 0.000 0.871 1369 K HN 0.870 nan 8.250 nan 0.000 0.535 1370 D N -2.880 117.571 120.400 0.086 0.000 2.665 1370 D HA 0.045 4.685 4.640 0.000 0.000 0.287 1370 D C 0.784 177.123 176.300 0.065 0.000 1.266 1370 D CA -0.816 53.234 54.000 0.082 0.000 0.830 1370 D CB 0.699 41.536 40.800 0.063 0.000 1.356 1370 D HN -0.289 nan 8.370 nan 0.000 0.437 1371 V N 0.064 120.014 119.914 0.060 0.000 2.295 1371 V HA -0.216 3.904 4.120 0.000 0.000 0.246 1371 V C 2.523 178.640 176.094 0.039 0.000 1.049 1371 V CA 2.890 65.219 62.300 0.049 0.000 1.024 1371 V CB -1.223 30.627 31.823 0.045 0.000 0.648 1371 V HN 0.911 nan 8.190 nan 0.000 0.447 1372 T N -1.538 113.036 114.554 0.034 0.000 2.915 1372 T HA -0.055 4.295 4.350 0.000 0.000 0.269 1372 T C 1.928 176.645 174.700 0.028 0.000 1.071 1372 T CA 1.396 63.513 62.100 0.028 0.000 1.132 1372 T CB -0.617 68.266 68.868 0.024 0.000 0.878 1372 T HN 0.472 nan 8.240 nan 0.000 0.479 1373 G N 1.200 110.019 108.800 0.031 0.000 2.402 1373 G HA2 0.112 4.072 3.960 0.000 0.000 0.216 1373 G HA3 0.112 4.072 3.960 0.000 0.000 0.216 1373 G C 1.899 176.814 174.900 0.026 0.000 1.162 1373 G CA 0.673 45.791 45.100 0.029 0.000 0.777 1373 G HN 0.719 nan 8.290 nan 0.000 0.539 1374 A N 0.876 123.715 122.820 0.032 0.000 1.930 1374 A HA 0.033 4.353 4.320 0.000 0.000 0.217 1374 A C 2.146 179.745 177.584 0.024 0.000 1.175 1374 A CA 1.805 53.859 52.037 0.028 0.000 0.627 1374 A CB -0.314 18.710 19.000 0.040 0.000 0.815 1374 A HN 0.449 nan 8.150 nan 0.000 0.443 1375 E N -0.186 120.031 120.200 0.028 0.000 2.106 1375 E HA -0.063 4.287 4.350 0.000 0.000 0.192 1375 E C 2.263 178.878 176.600 0.026 0.000 0.984 1375 E CA 0.811 57.228 56.400 0.028 0.000 0.806 1375 E CB -0.258 29.459 29.700 0.027 0.000 0.750 1375 E HN 0.619 nan 8.360 nan 0.000 0.458 1376 A N 1.188 124.021 122.820 0.022 0.000 1.930 1376 A HA -0.135 4.185 4.320 0.000 0.000 0.217 1376 A C 2.166 179.761 177.584 0.018 0.000 1.175 1376 A CA 0.933 52.982 52.037 0.019 0.000 0.627 1376 A CB -0.518 18.493 19.000 0.018 0.000 0.815 1376 A HN 0.127 nan 8.150 nan 0.000 0.443 1377 L N -0.917 120.314 121.223 0.014 0.000 2.093 1377 L HA -0.137 4.203 4.340 0.000 0.000 0.208 1377 L C 2.501 179.384 176.870 0.021 0.000 1.085 1377 L CA 0.886 55.730 54.840 0.007 0.000 0.755 1377 L CB -0.449 41.600 42.059 -0.017 0.000 0.904 1377 L HN 0.359 nan 8.230 nan 0.000 0.435 1378 L N -0.336 120.902 121.223 0.025 0.000 2.093 1378 L HA -0.198 4.142 4.340 0.000 0.000 0.208 1378 L C 2.621 179.548 176.870 0.095 0.000 1.085 1378 L CA 0.912 55.788 54.840 0.059 0.000 0.755 1378 L CB -0.301 41.784 42.059 0.044 0.000 0.904 1378 L HN 0.251 nan 8.230 nan 0.000 0.435 1379 E N 0.560 120.794 120.200 0.056 0.000 2.072 1379 E HA -0.263 4.087 4.350 0.000 0.000 0.191 1379 E C 2.183 178.791 176.600 0.014 0.000 0.985 1379 E CA 1.267 57.691 56.400 0.042 0.000 0.801 1379 E CB -0.067 29.647 29.700 0.024 0.000 0.750 1379 E HN 0.100 nan 8.360 nan 0.000 0.452 1380 R N -0.497 119.997 120.500 -0.010 0.000 2.081 1380 R HA -0.152 4.188 4.340 0.000 0.000 0.235 1380 R C 2.250 178.417 176.300 -0.223 0.000 1.131 1380 R CA 2.085 58.113 56.100 -0.121 0.000 0.960 1380 R CB -1.107 29.155 30.300 -0.063 0.000 0.856 1380 R HN 0.387 nan 8.270 nan 0.000 0.436 1381 H N -0.479 118.535 119.070 -0.094 0.000 2.421 1381 H HA -0.050 4.506 4.556 0.000 0.000 0.298 1381 H C 1.706 177.202 175.328 0.281 0.000 1.087 1381 H CA 1.874 57.973 56.048 0.085 0.000 1.330 1381 H CB 0.031 29.808 29.762 0.026 0.000 1.388 1381 H HN 0.228 nan 8.280 nan 0.000 0.526 1382 Q N 0.659 120.571 119.800 0.186 0.000 2.167 1382 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 1382 Q C 1.956 177.987 176.000 0.050 0.000 0.970 1382 Q CA 1.648 57.550 55.803 0.165 0.000 0.855 1382 Q CB 0.037 28.850 28.738 0.124 0.000 0.911 1382 Q HN 0.639 nan 8.270 nan 0.000 0.438 1383 E N -0.930 119.250 120.200 -0.034 0.000 2.077 1383 E HA -0.202 4.148 4.350 0.000 0.000 0.193 1383 E C 1.867 178.484 176.600 0.028 0.000 0.989 1383 E CA 1.133 57.505 56.400 -0.046 0.000 0.800 1383 E CB -0.203 29.432 29.700 -0.108 0.000 0.746 1383 E HN 0.547 nan 8.360 nan 0.000 0.452 1384 H N 0.405 119.528 119.070 0.088 0.000 2.387 1384 H HA -0.054 4.502 4.556 0.000 0.000 0.299 1384 H C 2.192 177.498 175.328 -0.038 0.000 1.090 1384 H CA 1.327 57.420 56.048 0.076 0.000 1.332 1384 H CB -0.199 29.640 29.762 0.127 0.000 1.386 1384 H HN 0.011 nan 8.280 nan 0.000 0.516 1385 R N 0.763 121.239 120.500 -0.039 0.000 2.073 1385 R HA -0.085 4.255 4.340 0.000 0.000 0.234 1385 R C 2.161 178.324 176.300 -0.228 0.000 1.134 1385 R CA 2.001 57.824 56.100 -0.460 0.000 0.952 1385 R CB -0.756 29.235 30.300 -0.516 0.000 0.850 1385 R HN 0.172 nan 8.270 nan 0.000 0.433 1386 T N 0.434 114.935 114.554 -0.089 0.000 2.821 1386 T HA -0.134 4.216 4.350 0.000 0.000 0.267 1386 T C 1.518 176.215 174.700 -0.005 0.000 1.046 1386 T CA 1.532 63.603 62.100 -0.049 0.000 1.139 1386 T CB -0.216 68.642 68.868 -0.017 0.000 0.871 1386 T HN 0.500 nan 8.240 nan 0.000 0.454 1387 E N 0.614 120.853 120.200 0.066 0.000 2.106 1387 E HA -0.064 4.286 4.350 0.000 0.000 0.192 1387 E C 2.101 178.804 176.600 0.173 0.000 0.984 1387 E CA 0.772 57.254 56.400 0.137 0.000 0.806 1387 E CB -0.195 29.662 29.700 0.262 0.000 0.750 1387 E HN 0.479 nan 8.360 nan 0.000 0.458 1388 I N 1.499 122.192 120.570 0.205 0.000 2.226 1388 I HA -0.246 3.924 4.170 0.000 0.000 0.245 1388 I C 1.786 177.941 176.117 0.063 0.000 1.100 1388 I CA 1.115 62.577 61.300 0.270 0.000 1.374 1388 I CB -0.237 37.831 38.000 0.115 0.000 1.057 1388 I HN 0.108 nan 8.210 nan 0.000 0.413 1389 D N 1.134 121.509 120.400 -0.041 0.000 2.144 1389 D HA -0.128 4.512 4.640 0.000 0.000 0.199 1389 D C 2.232 178.502 176.300 -0.050 0.000 0.984 1389 D CA 1.420 55.382 54.000 -0.064 0.000 0.834 1389 D CB -0.144 40.598 40.800 -0.097 0.000 0.955 1389 D HN 0.336 nan 8.370 nan 0.000 0.465 1390 A N 0.751 123.537 122.820 -0.057 0.000 2.015 1390 A HA -0.123 4.197 4.320 0.000 0.000 0.219 1390 A C 2.005 179.510 177.584 -0.132 0.000 1.163 1390 A CA 0.890 52.878 52.037 -0.082 0.000 0.646 1390 A CB -0.181 18.772 19.000 -0.079 0.000 0.806 1390 A HN 0.030 nan 8.150 nan 0.000 0.448 1391 R N -0.470 119.923 120.500 -0.179 0.000 2.313 1391 R HA 0.167 4.507 4.340 0.000 0.000 0.199 1391 R C 2.141 178.440 176.300 -0.002 0.000 0.958 1391 R CA 0.786 56.723 56.100 -0.271 0.000 1.047 1391 R CB -0.643 29.276 30.300 -0.635 0.000 0.955 1391 R HN 0.528 nan 8.270 nan 0.000 0.481 1392 A N 0.966 123.813 122.820 0.045 0.000 1.873 1392 A HA -0.159 4.161 4.320 0.000 0.000 0.218 1392 A C 2.350 179.991 177.584 0.096 0.000 1.193 1392 A CA 2.061 54.160 52.037 0.104 0.000 0.629 1392 A CB -1.127 17.890 19.000 0.029 0.000 0.826 1392 A HN 0.397 nan 8.150 nan 0.000 0.447 1393 G N -1.488 107.320 108.800 0.014 0.000 2.432 1393 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 1393 G HA3 -0.134 3.826 3.960 0.000 0.000 0.219 1393 G C 1.518 176.408 174.900 -0.017 0.000 1.135 1393 G CA 1.680 46.780 45.100 -0.000 0.000 0.767 1393 G HN 0.480 nan 8.290 nan 0.000 0.550 1394 T N 0.825 115.321 114.554 -0.097 0.000 2.777 1394 T HA -0.039 4.311 4.350 0.000 0.000 0.266 1394 T C 2.019 176.614 174.700 -0.174 0.000 1.040 1394 T CA 0.838 62.814 62.100 -0.206 0.000 1.141 1394 T CB -0.316 68.296 68.868 -0.427 0.000 0.868 1394 T HN 0.271 nan 8.240 nan 0.000 0.444 1395 F N 1.558 121.489 119.950 -0.031 0.000 2.259 1395 F HA -0.010 4.517 4.527 0.000 0.000 0.298 1395 F C 2.773 178.650 175.800 0.128 0.000 1.088 1395 F CA 0.778 58.810 58.000 0.054 0.000 1.358 1395 F CB -0.402 38.613 39.000 0.024 0.000 1.040 1395 F HN 0.130 nan 8.300 nan 0.000 0.505 1396 Q N -0.048 119.895 119.800 0.237 0.000 2.084 1396 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 1396 Q C 2.537 178.629 176.000 0.153 0.000 0.978 1396 Q CA 1.407 57.310 55.803 0.167 0.000 0.844 1396 Q CB -0.393 28.404 28.738 0.100 0.000 0.898 1396 Q HN 0.450 nan 8.270 nan 0.000 0.426 1397 A N 0.398 123.294 122.820 0.127 0.000 1.898 1397 A HA -0.191 4.129 4.320 0.000 0.000 0.216 1397 A C 1.843 179.560 177.584 0.221 0.000 1.181 1397 A CA 1.076 53.183 52.037 0.117 0.000 0.620 1397 A CB -0.764 18.265 19.000 0.049 0.000 0.819 1397 A HN 0.448 nan 8.150 nan 0.000 0.442 1398 F N 0.941 120.957 119.950 0.110 0.000 2.102 1398 F HA -0.167 4.360 4.527 0.000 0.000 0.298 1398 F C 2.218 178.170 175.800 0.253 0.000 1.105 1398 F CA 2.271 60.380 58.000 0.182 0.000 1.239 1398 F CB -0.322 38.718 39.000 0.065 0.000 0.991 1398 F HN 0.352 nan 8.300 nan 0.000 0.474 1399 E N 0.451 120.811 120.200 0.268 0.000 2.038 1399 E HA -0.316 4.034 4.350 0.000 0.000 0.195 1399 E C 2.316 178.953 176.600 0.063 0.000 1.000 1399 E CA 2.042 58.530 56.400 0.147 0.000 0.803 1399 E CB -0.717 29.098 29.700 0.192 0.000 0.750 1399 E HN 0.623 nan 8.360 nan 0.000 0.448 1400 Q N -1.159 118.703 119.800 0.104 0.000 2.152 1400 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 1400 Q C 2.006 178.081 176.000 0.125 0.000 0.985 1400 Q CA 1.718 57.573 55.803 0.087 0.000 0.863 1400 Q CB -0.374 28.416 28.738 0.087 0.000 0.904 1400 Q HN 0.423 nan 8.270 nan 0.000 0.422 1401 F N 0.372 120.294 119.950 -0.047 0.000 2.146 1401 F HA 0.066 4.593 4.527 0.000 0.000 0.298 1401 F C 1.926 177.649 175.800 -0.127 0.000 1.096 1401 F CA 1.645 59.615 58.000 -0.049 0.000 1.275 1401 F CB -0.910 38.090 39.000 0.000 0.000 1.008 1401 F HN 0.114 nan 8.300 nan 0.000 0.480 1402 G N -0.247 108.420 108.800 -0.222 0.000 2.402 1402 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 1402 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 1402 G C 1.445 176.111 174.900 -0.391 0.000 1.162 1402 G CA 0.364 45.169 45.100 -0.492 0.000 0.777 1402 G HN 0.318 nan 8.290 nan 0.000 0.539 1403 Q N -0.011 119.670 119.800 -0.199 0.000 2.364 1403 Q HA -0.080 4.260 4.340 0.000 0.000 0.207 1403 Q C 2.403 178.289 176.000 -0.189 0.000 0.970 1403 Q CA 1.112 56.818 55.803 -0.163 0.000 0.888 1403 Q CB -0.146 28.547 28.738 -0.074 0.000 0.951 1403 Q HN 0.799 nan 8.270 nan 0.000 0.469 1404 Q N -0.098 119.599 119.800 -0.172 0.000 2.096 1404 Q HA -0.099 4.241 4.340 0.000 0.000 0.197 1404 Q C 1.659 177.356 176.000 -0.504 0.000 0.964 1404 Q CA 0.472 56.178 55.803 -0.163 0.000 0.838 1404 Q CB 0.155 28.919 28.738 0.043 0.000 0.906 1404 Q HN 0.206 nan 8.270 nan 0.000 0.444 1405 L N 0.710 121.562 121.223 -0.618 0.000 2.191 1405 L HA -0.129 4.211 4.340 0.000 0.000 0.212 1405 L C 2.041 178.373 176.870 -0.896 0.000 1.103 1405 L CA 1.027 55.248 54.840 -1.030 0.000 0.769 1405 L CB -0.495 41.108 42.059 -0.760 0.000 0.908 1405 L HN 0.275 nan 8.230 nan 0.000 0.438 1406 L N -1.411 119.478 121.223 -0.558 0.000 2.341 1406 L HA 0.073 4.413 4.340 0.000 0.000 0.214 1406 L C 2.442 179.152 176.870 -0.266 0.000 1.115 1406 L CA 1.361 55.997 54.840 -0.341 0.000 0.820 1406 L CB -1.077 40.828 42.059 -0.258 0.000 0.944 1406 L HN 0.185 nan 8.230 nan 0.000 0.452 1407 A N -0.612 122.024 122.820 -0.307 0.000 1.897 1407 A HA -0.176 4.144 4.320 0.000 0.000 0.215 1407 A C 1.888 179.415 177.584 -0.096 0.000 1.181 1407 A CA 1.316 53.253 52.037 -0.167 0.000 0.620 1407 A CB -0.846 18.080 19.000 -0.122 0.000 0.821 1407 A HN 0.690 nan 8.150 nan 0.000 0.443 1408 H N -1.731 117.320 119.070 -0.031 0.000 2.592 1408 H HA 0.365 4.921 4.556 0.000 0.000 0.291 1408 H C 0.949 176.254 175.328 -0.038 0.000 1.052 1408 H CA 0.127 56.158 56.048 -0.029 0.000 1.175 1408 H CB -0.806 28.941 29.762 -0.024 0.000 1.378 1408 H HN 0.522 nan 8.280 nan 0.000 0.576 1409 G N 2.062 110.911 108.800 0.083 0.000 2.371 1409 G HA2 -0.341 3.619 3.960 0.000 0.000 0.299 1409 G HA3 -0.341 3.619 3.960 0.000 0.000 0.299 1409 G C -0.134 174.848 174.900 0.136 0.000 1.014 1409 G CA 0.495 45.638 45.100 0.071 0.000 1.097 1409 G HN 0.785 nan 8.290 nan 0.000 0.512 1410 H N -0.016 119.111 119.070 0.096 0.000 2.928 1410 H HA 0.059 4.615 4.556 0.000 0.000 0.338 1410 H C 1.881 177.148 175.328 -0.102 0.000 1.047 1410 H CA 0.841 56.885 56.048 -0.006 0.000 1.435 1410 H CB 0.326 30.023 29.762 -0.109 0.000 1.428 1410 H HN 0.584 nan 8.280 nan 0.000 0.590 1411 Y N 2.686 122.903 120.300 -0.139 0.000 2.315 1411 Y HA -0.042 4.508 4.550 0.000 0.000 0.288 1411 Y C 1.579 177.536 175.900 0.096 0.000 1.154 1411 Y CA 0.821 58.907 58.100 -0.023 0.000 1.229 1411 Y CB -0.363 38.041 38.460 -0.093 0.000 0.980 1411 Y HN 0.465 nan 8.280 nan 0.000 0.540 1412 A N -0.212 122.591 122.820 -0.028 0.000 2.577 1412 A HA 0.288 4.609 4.320 0.000 0.000 0.280 1412 A C 1.824 179.316 177.584 -0.154 0.000 1.331 1412 A CA 0.283 52.277 52.037 -0.071 0.000 0.935 1412 A CB -0.753 18.108 19.000 -0.232 0.000 1.082 1412 A HN 0.402 nan 8.150 nan 0.000 0.525 1413 S N 1.879 117.518 115.700 -0.101 0.000 2.380 1413 S HA -0.133 4.337 4.470 0.000 0.000 0.229 1413 S C -0.209 174.308 174.600 -0.139 0.000 1.043 1413 S CA 2.022 60.127 58.200 -0.159 0.000 1.038 1413 S CB -0.844 62.300 63.200 -0.094 0.000 0.872 1413 S HN 0.643 nan 8.310 nan 0.000 0.456 1414 P HA -0.187 nan 4.420 nan 0.000 0.214 1414 P C 1.436 178.691 177.300 -0.074 0.000 1.163 1414 P CA 1.432 64.498 63.100 -0.057 0.000 0.889 1414 P CB -0.064 31.624 31.700 -0.021 0.000 0.790 1415 E N -0.082 120.068 120.200 -0.084 0.000 2.072 1415 E HA -0.146 4.204 4.350 0.000 0.000 0.191 1415 E C 2.223 178.750 176.600 -0.122 0.000 0.985 1415 E CA 0.843 57.190 56.400 -0.088 0.000 0.801 1415 E CB -0.595 29.061 29.700 -0.073 0.000 0.750 1415 E HN 0.108 nan 8.360 nan 0.000 0.452 1416 I N 1.187 121.615 120.570 -0.237 0.000 2.194 1416 I HA -0.331 3.839 4.170 0.000 0.000 0.246 1416 I C 2.453 178.469 176.117 -0.169 0.000 1.093 1416 I CA 1.521 62.597 61.300 -0.374 0.000 1.355 1416 I CB -0.259 37.295 38.000 -0.743 0.000 1.046 1416 I HN 0.098 nan 8.210 nan 0.000 0.413 1417 K N 0.293 120.607 120.400 -0.144 0.000 2.147 1417 K HA -0.217 4.103 4.320 0.000 0.000 0.205 1417 K C 2.139 178.731 176.600 -0.014 0.000 1.049 1417 K CA 1.331 57.576 56.287 -0.070 0.000 0.936 1417 K CB -0.193 32.268 32.500 -0.066 0.000 0.722 1417 K HN 0.462 nan 8.250 nan 0.000 0.446 1418 Q N 0.732 120.515 119.800 -0.028 0.000 2.046 1418 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 1418 Q C 1.975 177.972 176.000 -0.004 0.000 0.975 1418 Q CA 1.235 57.029 55.803 -0.015 0.000 0.836 1418 Q CB 0.002 28.715 28.738 -0.040 0.000 0.896 1418 Q HN 0.013 nan 8.270 nan 0.000 0.428 1419 K N 0.853 121.224 120.400 -0.050 0.000 2.097 1419 K HA -0.092 4.228 4.320 0.000 0.000 0.206 1419 K C 1.845 178.604 176.600 0.266 0.000 1.049 1419 K CA 1.057 57.261 56.287 -0.137 0.000 0.933 1419 K CB -0.305 32.042 32.500 -0.254 0.000 0.717 1419 K HN 0.143 nan 8.250 nan 0.000 0.442 1420 L N 0.212 121.620 121.223 0.308 0.000 2.093 1420 L HA -0.203 4.137 4.340 0.000 0.000 0.208 1420 L C 1.994 179.014 176.870 0.250 0.000 1.085 1420 L CA 1.436 56.487 54.840 0.352 0.000 0.755 1420 L CB -0.362 41.808 42.059 0.185 0.000 0.904 1420 L HN 0.216 nan 8.230 nan 0.000 0.435 1421 D N 0.309 120.803 120.400 0.158 0.000 2.103 1421 D HA -0.148 4.492 4.640 0.000 0.000 0.199 1421 D C 2.190 178.574 176.300 0.139 0.000 0.978 1421 D CA 1.133 55.203 54.000 0.117 0.000 0.829 1421 D CB 0.078 40.919 40.800 0.069 0.000 0.981 1421 D HN 0.190 nan 8.370 nan 0.000 0.464 1422 I N -0.042 120.628 120.570 0.167 0.000 2.127 1422 I HA -0.234 3.936 4.170 0.000 0.000 0.241 1422 I C 2.334 178.591 176.117 0.233 0.000 1.075 1422 I CA 0.584 62.004 61.300 0.201 0.000 1.334 1422 I CB -0.315 37.848 38.000 0.271 0.000 1.040 1422 I HN 0.140 nan 8.210 nan 0.000 0.405 1423 L N 1.102 122.534 121.223 0.349 0.000 2.012 1423 L HA -0.295 4.045 4.340 0.000 0.000 0.210 1423 L C 2.077 179.038 176.870 0.152 0.000 1.073 1423 L CA 2.205 57.206 54.840 0.268 0.000 0.748 1423 L CB -0.747 41.508 42.059 0.326 0.000 0.891 1423 L HN 0.255 nan 8.230 nan 0.000 0.431 1424 D N -1.649 118.848 120.400 0.162 0.000 2.117 1424 D HA -0.228 4.412 4.640 0.000 0.000 0.197 1424 D C 2.127 178.438 176.300 0.018 0.000 0.987 1424 D CA 1.354 55.396 54.000 0.070 0.000 0.829 1424 D CB 0.046 40.904 40.800 0.098 0.000 0.961 1424 D HN 0.484 nan 8.370 nan 0.000 0.460 1425 Q N -0.570 119.258 119.800 0.047 0.000 2.187 1425 Q HA -0.070 4.271 4.340 0.000 0.000 0.199 1425 Q C 1.929 177.936 176.000 0.010 0.000 0.957 1425 Q CA 0.630 56.449 55.803 0.026 0.000 0.857 1425 Q CB 0.163 28.924 28.738 0.039 0.000 0.929 1425 Q HN 0.353 nan 8.270 nan 0.000 0.453 1426 E N 0.729 120.943 120.200 0.023 0.000 2.106 1426 E HA -0.164 4.186 4.350 0.000 0.000 0.192 1426 E C 1.864 178.441 176.600 -0.039 0.000 0.984 1426 E CA 0.697 57.099 56.400 0.004 0.000 0.806 1426 E CB -0.068 29.646 29.700 0.024 0.000 0.750 1426 E HN 0.249 nan 8.360 nan 0.000 0.458 1427 R N 0.639 121.086 120.500 -0.089 0.000 2.075 1427 R HA -0.068 4.272 4.340 0.000 0.000 0.232 1427 R C 2.165 178.389 176.300 -0.127 0.000 1.126 1427 R CA 1.300 57.278 56.100 -0.203 0.000 0.963 1427 R CB -0.144 29.862 30.300 -0.490 0.000 0.858 1427 R HN 0.090 nan 8.270 nan 0.000 0.435 1428 A N 0.559 123.329 122.820 -0.085 0.000 2.019 1428 A HA -0.193 4.127 4.320 0.000 0.000 0.219 1428 A C 1.677 179.251 177.584 -0.016 0.000 1.164 1428 A CA 1.833 53.844 52.037 -0.043 0.000 0.644 1428 A CB -0.469 18.517 19.000 -0.025 0.000 0.805 1428 A HN 0.578 nan 8.150 nan 0.000 0.449 1429 D N -0.710 119.678 120.400 -0.018 0.000 2.137 1429 D HA -0.113 4.527 4.640 0.000 0.000 0.202 1429 D C 1.752 178.052 176.300 -0.001 0.000 0.970 1429 D CA 1.063 55.059 54.000 -0.006 0.000 0.837 1429 D CB -0.170 40.624 40.800 -0.011 0.000 0.981 1429 D HN 0.219 nan 8.370 nan 0.000 0.475 1430 L N 0.784 121.996 121.223 -0.018 0.000 2.079 1430 L HA -0.095 4.245 4.340 0.000 0.000 0.210 1430 L C 2.006 178.912 176.870 0.061 0.000 1.081 1430 L CA 1.792 56.625 54.840 -0.012 0.000 0.752 1430 L CB -0.846 41.177 42.059 -0.061 0.000 0.896 1430 L HN -0.021 nan 8.230 nan 0.000 0.433 1431 E N 0.046 120.274 120.200 0.048 0.000 2.077 1431 E HA -0.217 4.133 4.350 0.000 0.000 0.193 1431 E C 2.223 178.918 176.600 0.159 0.000 0.989 1431 E CA 1.562 58.018 56.400 0.094 0.000 0.800 1431 E CB -0.099 29.618 29.700 0.029 0.000 0.746 1431 E HN 0.484 nan 8.360 nan 0.000 0.452 1432 K N -0.513 119.945 120.400 0.096 0.000 2.097 1432 K HA -0.028 4.292 4.320 0.000 0.000 0.205 1432 K C 2.073 178.728 176.600 0.091 0.000 1.050 1432 K CA 0.910 57.249 56.287 0.087 0.000 0.938 1432 K CB -0.127 32.399 32.500 0.043 0.000 0.718 1432 K HN 0.144 nan 8.250 nan 0.000 0.442 1433 A N 0.762 123.633 122.820 0.084 0.000 1.877 1433 A HA -0.210 4.110 4.320 0.000 0.000 0.216 1433 A C 1.921 179.572 177.584 0.111 0.000 1.186 1433 A CA 1.388 53.462 52.037 0.062 0.000 0.620 1433 A CB -0.971 18.052 19.000 0.039 0.000 0.822 1433 A HN 0.582 nan 8.150 nan 0.000 0.443 1434 W N 0.604 121.942 121.300 0.064 0.000 2.335 1434 W HA -0.207 4.453 4.660 0.000 0.000 0.311 1434 W C 2.089 178.734 176.519 0.210 0.000 1.213 1434 W CA 2.506 59.943 57.345 0.152 0.000 1.274 1434 W CB -0.377 29.098 29.460 0.026 0.000 1.148 1434 W HN 0.116 nan 8.180 nan 0.000 0.498 1435 V N 0.596 120.692 119.914 0.303 0.000 2.332 1435 V HA -0.353 3.767 4.120 0.000 0.000 0.248 1435 V C 2.300 178.352 176.094 -0.070 0.000 1.055 1435 V CA 2.371 64.755 62.300 0.139 0.000 1.038 1435 V CB -1.209 30.742 31.823 0.213 0.000 0.651 1435 V HN 0.281 nan 8.190 nan 0.000 0.450 1436 Q N 0.929 120.699 119.800 -0.050 0.000 2.050 1436 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 1436 Q C 2.245 178.133 176.000 -0.187 0.000 0.980 1436 Q CA 2.274 58.021 55.803 -0.093 0.000 0.840 1436 Q CB -0.459 28.242 28.738 -0.062 0.000 0.898 1436 Q HN 0.605 nan 8.270 nan 0.000 0.424 1437 R N -0.146 120.204 120.500 -0.249 0.000 2.120 1437 R HA -0.064 4.276 4.340 0.000 0.000 0.234 1437 R C 0.921 176.855 176.300 -0.609 0.000 1.123 1437 R CA 0.684 56.536 56.100 -0.413 0.000 0.975 1437 R CB -0.187 29.839 30.300 -0.457 0.000 0.866 1437 R HN 0.073 nan 8.270 nan 0.000 0.446 1442 D N 1.132 121.495 120.400 -0.062 0.000 2.123 1442 D HA -0.178 4.462 4.640 0.000 0.000 0.196 1442 D C 1.908 178.218 176.300 0.016 0.000 0.992 1442 D CA 1.554 55.546 54.000 -0.013 0.000 0.833 1442 D CB 0.115 40.904 40.800 -0.017 0.000 0.954 1442 D HN 0.405 nan 8.370 nan 0.000 0.455 1443 Q N -0.363 119.427 119.800 -0.016 0.000 2.119 1443 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 1443 Q C 2.405 178.454 176.000 0.081 0.000 0.972 1443 Q CA 0.761 56.520 55.803 -0.074 0.000 0.847 1443 Q CB -0.182 28.313 28.738 -0.406 0.000 0.903 1443 Q HN 0.321 nan 8.270 nan 0.000 0.433 1444 C N 0.496 119.888 119.300 0.153 0.000 2.432 1444 C HA -0.140 4.320 4.460 0.000 0.000 0.277 1444 C C 2.551 177.600 174.990 0.098 0.000 1.249 1444 C CA 0.830 59.958 59.018 0.183 0.000 1.725 1444 C CB -0.987 26.831 27.740 0.129 0.000 2.028 1444 C HN 0.562 nan 8.230 nan 0.000 0.477 1445 L N 1.409 122.677 121.223 0.074 0.000 2.046 1445 L HA -0.110 4.230 4.340 0.000 0.000 0.208 1445 L C 2.390 179.315 176.870 0.093 0.000 1.077 1445 L CA 2.230 57.111 54.840 0.068 0.000 0.747 1445 L CB -1.118 40.976 42.059 0.058 0.000 0.896 1445 L HN 0.436 nan 8.230 nan 0.000 0.432 1446 E N -0.742 119.530 120.200 0.120 0.000 2.085 1446 E HA -0.278 4.072 4.350 0.000 0.000 0.194 1446 E C 2.134 178.761 176.600 0.044 0.000 0.994 1446 E CA 1.602 58.102 56.400 0.166 0.000 0.801 1446 E CB -0.357 29.434 29.700 0.151 0.000 0.743 1446 E HN 0.456 nan 8.360 nan 0.000 0.453 1447 L N 1.006 122.189 121.223 -0.066 0.000 2.083 1447 L HA -0.209 4.131 4.340 0.000 0.000 0.209 1447 L C 2.029 178.705 176.870 -0.323 0.000 1.083 1447 L CA 1.640 56.306 54.840 -0.290 0.000 0.752 1447 L CB -0.169 41.725 42.059 -0.276 0.000 0.899 1447 L HN 0.031 nan 8.230 nan 0.000 0.433 1448 Q N -0.836 118.885 119.800 -0.132 0.000 2.119 1448 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 1448 Q C 2.230 178.269 176.000 0.066 0.000 0.972 1448 Q CA 1.116 56.894 55.803 -0.042 0.000 0.847 1448 Q CB -0.549 28.215 28.738 0.043 0.000 0.903 1448 Q HN 0.373 nan 8.270 nan 0.000 0.433 1449 L N -0.312 120.987 121.223 0.127 0.000 2.093 1449 L HA -0.085 4.255 4.340 0.000 0.000 0.208 1449 L C 2.056 179.125 176.870 0.331 0.000 1.085 1449 L CA 1.266 56.230 54.840 0.205 0.000 0.755 1449 L CB -1.144 41.059 42.059 0.241 0.000 0.904 1449 L HN 0.139 nan 8.230 nan 0.000 0.435 1450 F N -0.019 120.053 119.950 0.204 0.000 2.146 1450 F HA -0.199 4.328 4.527 0.000 0.000 0.298 1450 F C 2.638 178.511 175.800 0.121 0.000 1.096 1450 F CA 1.628 59.702 58.000 0.124 0.000 1.275 1450 F CB -0.445 38.362 39.000 -0.322 0.000 1.008 1450 F HN 0.267 nan 8.300 nan 0.000 0.480 1451 H N -0.839 118.212 119.070 -0.031 0.000 2.352 1451 H HA -0.181 4.375 4.556 0.000 0.000 0.299 1451 H C 2.446 177.697 175.328 -0.129 0.000 1.097 1451 H CA 1.177 57.151 56.048 -0.125 0.000 1.311 1451 H CB -0.102 29.658 29.762 -0.005 0.000 1.377 1451 H HN 0.189 nan 8.280 nan 0.000 0.504 1452 R N 0.688 121.237 120.500 0.081 0.000 2.081 1452 R HA -0.139 4.201 4.340 0.000 0.000 0.235 1452 R C 1.530 177.810 176.300 -0.035 0.000 1.131 1452 R CA 1.825 57.941 56.100 0.027 0.000 0.960 1452 R CB 0.097 30.422 30.300 0.042 0.000 0.856 1452 R HN 0.303 nan 8.270 nan 0.000 0.436 1453 D N -0.270 120.094 120.400 -0.060 0.000 2.117 1453 D HA -0.156 4.484 4.640 0.000 0.000 0.197 1453 D C 1.892 178.082 176.300 -0.183 0.000 0.987 1453 D CA 1.214 55.151 54.000 -0.104 0.000 0.829 1453 D CB -0.440 40.328 40.800 -0.053 0.000 0.961 1453 D HN 0.301 nan 8.370 nan 0.000 0.460 1454 C N 0.573 119.687 119.300 -0.310 0.000 2.429 1454 C HA -0.085 4.375 4.460 0.000 0.000 0.277 1454 C C 2.623 177.531 174.990 -0.137 0.000 1.262 1454 C CA 0.431 59.278 59.018 -0.286 0.000 1.733 1454 C CB -0.795 26.707 27.740 -0.397 0.000 2.010 1454 C HN 0.374 nan 8.230 nan 0.000 0.483 1455 E N 0.228 120.368 120.200 -0.100 0.000 2.077 1455 E HA -0.236 4.114 4.350 0.000 0.000 0.193 1455 E C 2.395 178.988 176.600 -0.012 0.000 0.989 1455 E CA 1.123 57.496 56.400 -0.045 0.000 0.800 1455 E CB -0.292 29.390 29.700 -0.029 0.000 0.746 1455 E HN 0.546 nan 8.360 nan 0.000 0.452 1456 Q N 0.667 120.454 119.800 -0.022 0.000 2.061 1456 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 1456 Q C 2.130 178.150 176.000 0.033 0.000 0.984 1456 Q CA 1.959 57.766 55.803 0.006 0.000 0.846 1456 Q CB -0.306 28.415 28.738 -0.029 0.000 0.902 1456 Q HN 0.270 nan 8.270 nan 0.000 0.421 1457 A N 1.040 123.842 122.820 -0.031 0.000 1.883 1457 A HA -0.219 4.102 4.320 0.000 0.000 0.217 1457 A C 1.959 179.609 177.584 0.109 0.000 1.186 1457 A CA 1.812 53.834 52.037 -0.025 0.000 0.624 1457 A CB -0.631 18.301 19.000 -0.112 0.000 0.822 1457 A HN 0.600 nan 8.150 nan 0.000 0.444 1458 E N -0.238 120.003 120.200 0.068 0.000 2.106 1458 E HA -0.172 4.178 4.350 0.000 0.000 0.192 1458 E C 1.878 178.552 176.600 0.124 0.000 0.984 1458 E CA 1.243 57.701 56.400 0.095 0.000 0.806 1458 E CB -0.289 29.433 29.700 0.037 0.000 0.750 1458 E HN 0.749 nan 8.360 nan 0.000 0.458 1459 N N -0.043 118.724 118.700 0.112 0.000 2.142 1459 N HA -0.128 4.612 4.740 0.000 0.000 0.186 1459 N C 0.704 176.308 175.510 0.157 0.000 1.023 1459 N CA 0.232 53.346 53.050 0.106 0.000 0.852 1459 N CB -0.052 38.483 38.487 0.081 0.000 0.998 1459 N HN 0.119 nan 8.380 nan 0.000 0.424 1463 A N 0.596 123.408 122.820 -0.014 0.000 1.877 1463 A HA -0.039 4.281 4.320 0.000 0.000 0.216 1463 A C 2.006 179.606 177.584 0.027 0.000 1.186 1463 A CA 2.141 54.176 52.037 -0.003 0.000 0.620 1463 A CB -0.439 18.490 19.000 -0.118 0.000 0.822 1463 A HN 0.369 nan 8.150 nan 0.000 0.443 1464 R N 0.165 120.559 120.500 -0.176 0.000 2.081 1464 R HA -0.060 4.280 4.340 0.000 0.000 0.235 1464 R C 1.960 178.271 176.300 0.018 0.000 1.131 1464 R CA 1.737 57.746 56.100 -0.151 0.000 0.960 1464 R CB -0.610 29.474 30.300 -0.360 0.000 0.856 1464 R HN 0.748 nan 8.270 nan 0.000 0.436 1465 E N -0.344 119.866 120.200 0.016 0.000 2.204 1465 E HA -0.115 4.235 4.350 0.000 0.000 0.195 1465 E C 1.570 178.171 176.600 0.002 0.000 0.990 1465 E CA 1.127 57.541 56.400 0.024 0.000 0.821 1465 E CB -0.083 29.633 29.700 0.027 0.000 0.750 1465 E HN 0.369 nan 8.360 nan 0.000 0.477 1466 A N -0.218 122.600 122.820 -0.002 0.000 2.206 1466 A HA -0.018 4.303 4.320 0.000 0.000 0.211 1466 A C 1.123 178.506 177.584 -0.336 0.000 1.158 1466 A CA 0.589 52.542 52.037 -0.140 0.000 0.761 1466 A CB -0.092 18.821 19.000 -0.145 0.000 0.801 1466 A HN 0.183 nan 8.150 nan 0.000 0.473 1467 F N -0.831 119.087 119.950 -0.054 0.000 2.724 1467 F HA 0.377 4.904 4.527 0.000 0.000 0.310 1467 F C 0.619 176.403 175.800 -0.027 0.000 1.107 1467 F CA -0.446 57.528 58.000 -0.044 0.000 1.218 1467 F CB 0.173 39.137 39.000 -0.060 0.000 1.042 1467 F HN -0.012 nan 8.300 nan 0.000 0.540 1479 S N 0.018 115.697 115.700 -0.034 0.000 2.579 1479 S HA 0.260 4.730 4.470 0.000 0.000 0.275 1479 S C 1.487 176.061 174.600 -0.044 0.000 1.345 1479 S CA -0.193 57.989 58.200 -0.031 0.000 1.031 1479 S CB 1.836 65.021 63.200 -0.025 0.000 0.892 1479 S HN 0.165 nan 8.310 nan 0.000 0.529 1480 V N 2.500 122.393 119.914 -0.036 0.000 2.392 1480 V HA -0.140 3.981 4.120 0.000 0.000 0.249 1480 V C 2.259 178.322 176.094 -0.052 0.000 1.059 1480 V CA 2.588 64.862 62.300 -0.043 0.000 1.051 1480 V CB -1.064 30.745 31.823 -0.023 0.000 0.658 1480 V HN 0.991 nan 8.190 nan 0.000 0.455 1481 E N 0.465 120.642 120.200 -0.038 0.000 2.106 1481 E HA -0.057 4.293 4.350 0.000 0.000 0.192 1481 E C 2.193 178.764 176.600 -0.050 0.000 0.984 1481 E CA 1.447 57.826 56.400 -0.034 0.000 0.806 1481 E CB -0.566 29.122 29.700 -0.021 0.000 0.750 1481 E HN 0.690 nan 8.360 nan 0.000 0.458 1482 A N 0.283 123.069 122.820 -0.057 0.000 1.968 1482 A HA -0.053 4.267 4.320 0.000 0.000 0.217 1482 A C 2.112 179.624 177.584 -0.120 0.000 1.169 1482 A CA 0.714 52.712 52.037 -0.065 0.000 0.638 1482 A CB -0.439 18.531 19.000 -0.050 0.000 0.812 1482 A HN 0.179 nan 8.150 nan 0.000 0.446 1483 L N -0.591 120.528 121.223 -0.174 0.000 2.027 1483 L HA -0.157 4.183 4.340 0.000 0.000 0.206 1483 L C 2.478 179.056 176.870 -0.487 0.000 1.074 1483 L CA 1.205 55.823 54.840 -0.370 0.000 0.745 1483 L CB -0.447 41.411 42.059 -0.335 0.000 0.898 1483 L HN 0.380 nan 8.230 nan 0.000 0.433 1484 I N -0.195 120.235 120.570 -0.232 0.000 2.127 1484 I HA -0.361 3.809 4.170 0.000 0.000 0.241 1484 I C 2.754 178.848 176.117 -0.038 0.000 1.075 1484 I CA 1.436 62.679 61.300 -0.096 0.000 1.334 1484 I CB -0.341 37.644 38.000 -0.025 0.000 1.040 1484 I HN 0.264 nan 8.210 nan 0.000 0.405 1485 K N 1.466 121.842 120.400 -0.040 0.000 2.032 1485 K HA -0.285 4.035 4.320 0.000 0.000 0.209 1485 K C 2.232 178.847 176.600 0.025 0.000 1.048 1485 K CA 1.917 58.205 56.287 0.001 0.000 0.927 1485 K CB -0.149 32.346 32.500 -0.007 0.000 0.712 1485 K HN 0.209 nan 8.250 nan 0.000 0.441 1486 K N -0.040 120.348 120.400 -0.019 0.000 2.057 1486 K HA -0.196 4.124 4.320 0.000 0.000 0.207 1486 K C 1.794 178.496 176.600 0.169 0.000 1.049 1486 K CA 1.771 58.080 56.287 0.037 0.000 0.931 1486 K CB -0.236 32.245 32.500 -0.033 0.000 0.714 1486 K HN 0.426 nan 8.250 nan 0.000 0.440 1487 H N -0.145 118.959 119.070 0.056 0.000 2.389 1487 H HA -0.057 4.499 4.556 0.000 0.000 0.299 1487 H C 1.915 177.324 175.328 0.135 0.000 1.081 1487 H CA 1.270 57.359 56.048 0.068 0.000 1.345 1487 H CB 0.236 30.009 29.762 0.018 0.000 1.393 1487 H HN 0.414 nan 8.280 nan 0.000 0.520 1488 E N 0.438 120.772 120.200 0.223 0.000 2.106 1488 E HA -0.144 4.206 4.350 0.000 0.000 0.192 1488 E C 1.571 178.263 176.600 0.154 0.000 0.984 1488 E CA 0.970 57.465 56.400 0.160 0.000 0.806 1488 E CB 0.141 29.902 29.700 0.102 0.000 0.750 1488 E HN 0.469 nan 8.360 nan 0.000 0.458 1489 D N 0.230 120.721 120.400 0.153 0.000 2.144 1489 D HA -0.145 4.495 4.640 0.000 0.000 0.200 1489 D C 1.632 178.030 176.300 0.163 0.000 0.978 1489 D CA 0.661 54.739 54.000 0.128 0.000 0.833 1489 D CB -0.286 40.577 40.800 0.106 0.000 0.961 1489 D HN 0.098 nan 8.370 nan 0.000 0.470 1490 F N 2.011 122.014 119.950 0.088 0.000 2.075 1490 F HA -0.201 4.326 4.527 0.000 0.000 0.297 1490 F C 1.797 177.655 175.800 0.096 0.000 1.113 1490 F CA 1.484 59.541 58.000 0.095 0.000 1.218 1490 F CB 0.004 39.061 39.000 0.095 0.000 0.984 1490 F HN -0.223 nan 8.300 nan 0.000 0.472 1491 D N 0.424 121.016 120.400 0.319 0.000 2.123 1491 D HA -0.193 4.447 4.640 0.000 0.000 0.196 1491 D C 2.189 178.528 176.300 0.066 0.000 0.992 1491 D CA 1.424 55.538 54.000 0.189 0.000 0.833 1491 D CB -0.369 40.542 40.800 0.186 0.000 0.954 1491 D HN 0.298 nan 8.370 nan 0.000 0.455 1492 K N 0.256 120.695 120.400 0.066 0.000 2.032 1492 K HA -0.080 4.240 4.320 0.000 0.000 0.209 1492 K C 2.069 178.675 176.600 0.009 0.000 1.048 1492 K CA 1.284 57.592 56.287 0.036 0.000 0.927 1492 K CB -0.097 32.429 32.500 0.043 0.000 0.712 1492 K HN 0.052 nan 8.250 nan 0.000 0.441 1493 A N 0.755 123.572 122.820 -0.006 0.000 1.902 1493 A HA -0.157 4.163 4.320 0.000 0.000 0.217 1493 A C 2.012 179.596 177.584 0.000 0.000 1.181 1493 A CA 1.379 53.422 52.037 0.010 0.000 0.623 1493 A CB -0.451 18.553 19.000 0.007 0.000 0.818 1493 A HN 0.177 nan 8.150 nan 0.000 0.443 1494 I N 0.776 121.290 120.570 -0.094 0.000 2.315 1494 I HA -0.212 3.959 4.170 0.000 0.000 0.248 1494 I C 1.966 178.108 176.117 0.041 0.000 1.117 1494 I CA 1.332 62.626 61.300 -0.010 0.000 1.404 1494 I CB -0.823 37.108 38.000 -0.115 0.000 1.071 1494 I HN 0.400 nan 8.210 nan 0.000 0.419 1495 N N -0.684 118.021 118.700 0.008 0.000 2.244 1495 N HA -0.124 4.616 4.740 0.000 0.000 0.183 1495 N C 1.896 177.366 175.510 -0.067 0.000 1.016 1495 N CA 0.859 53.907 53.050 -0.003 0.000 0.866 1495 N CB 0.091 38.583 38.487 0.008 0.000 0.980 1495 N HN 0.122 nan 8.380 nan 0.000 0.430 1496 V N 0.941 120.805 119.914 -0.082 0.000 2.307 1496 V HA -0.205 3.915 4.120 0.000 0.000 0.245 1496 V C 2.355 178.296 176.094 -0.256 0.000 1.045 1496 V CA 1.553 63.777 62.300 -0.127 0.000 1.024 1496 V CB -0.461 31.314 31.823 -0.080 0.000 0.651 1496 V HN 0.257 nan 8.190 nan 0.000 0.449 1497 Q N 0.568 120.141 119.800 -0.379 0.000 2.119 1497 Q HA -0.220 4.120 4.340 0.000 0.000 0.201 1497 Q C 2.093 177.621 176.000 -0.786 0.000 0.972 1497 Q CA 2.066 57.414 55.803 -0.758 0.000 0.847 1497 Q CB -0.373 27.572 28.738 -1.322 0.000 0.903 1497 Q HN 0.713 nan 8.270 nan 0.000 0.433 1498 E N -0.226 119.652 120.200 -0.538 0.000 2.268 1498 E HA -0.186 4.164 4.350 0.000 0.000 0.195 1498 E C 1.610 177.997 176.600 -0.355 0.000 0.995 1498 E CA 1.022 57.126 56.400 -0.493 0.000 0.836 1498 E CB -0.028 29.649 29.700 -0.038 0.000 0.763 1498 E HN 0.606 nan 8.360 nan 0.000 0.491 1499 E N 0.781 120.819 120.200 -0.269 0.000 2.216 1499 E HA -0.188 4.162 4.350 0.000 0.000 0.192 1499 E C 1.544 178.007 176.600 -0.230 0.000 0.988 1499 E CA 0.727 57.010 56.400 -0.194 0.000 0.834 1499 E CB 0.043 29.660 29.700 -0.139 0.000 0.772 1499 E HN 0.149 nan 8.360 nan 0.000 0.479 1500 K N 0.269 120.481 120.400 -0.314 0.000 2.103 1500 K HA -0.016 4.304 4.320 0.000 0.000 0.204 1500 K C 2.196 178.604 176.600 -0.320 0.000 1.052 1500 K CA 0.805 56.913 56.287 -0.298 0.000 0.945 1500 K CB 0.067 32.358 32.500 -0.348 0.000 0.722 1500 K HN 0.170 nan 8.250 nan 0.000 0.443 1501 I N 1.441 121.724 120.570 -0.478 0.000 2.226 1501 I HA -0.201 3.969 4.170 0.000 0.000 0.245 1501 I C 2.461 178.418 176.117 -0.267 0.000 1.100 1501 I CA 1.186 62.197 61.300 -0.482 0.000 1.374 1501 I CB -1.301 36.159 38.000 -0.899 0.000 1.057 1501 I HN 0.081 nan 8.210 nan 0.000 0.413 1502 A N 0.790 123.474 122.820 -0.226 0.000 1.898 1502 A HA -0.071 4.249 4.320 0.000 0.000 0.216 1502 A C 2.571 180.115 177.584 -0.066 0.000 1.181 1502 A CA 1.764 53.732 52.037 -0.114 0.000 0.620 1502 A CB -0.703 18.240 19.000 -0.095 0.000 0.819 1502 A HN 0.395 nan 8.150 nan 0.000 0.442 1503 A N -0.302 122.467 122.820 -0.085 0.000 1.933 1503 A HA -0.060 4.260 4.320 0.000 0.000 0.218 1503 A C 2.209 179.818 177.584 0.042 0.000 1.175 1503 A CA 1.516 53.528 52.037 -0.041 0.000 0.628 1503 A CB -0.609 18.341 19.000 -0.083 0.000 0.814 1503 A HN 0.652 nan 8.150 nan 0.000 0.444 1504 L N -0.836 120.401 121.223 0.023 0.000 2.056 1504 L HA -0.226 4.114 4.340 0.000 0.000 0.207 1504 L C 2.712 179.706 176.870 0.208 0.000 1.078 1504 L CA 2.207 57.130 54.840 0.138 0.000 0.749 1504 L CB -0.348 41.709 42.059 -0.003 0.000 0.901 1504 L HN 0.603 nan 8.230 nan 0.000 0.433 1505 Q N -0.458 119.394 119.800 0.087 0.000 2.084 1505 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 1505 Q C 2.132 178.176 176.000 0.073 0.000 0.978 1505 Q CA 1.752 57.599 55.803 0.074 0.000 0.844 1505 Q CB -0.164 28.587 28.738 0.022 0.000 0.898 1505 Q HN 0.686 nan 8.270 nan 0.000 0.426 1506 A N 0.068 122.933 122.820 0.075 0.000 1.969 1506 A HA -0.151 4.169 4.320 0.000 0.000 0.218 1506 A C 1.777 179.446 177.584 0.143 0.000 1.169 1506 A CA 0.963 53.044 52.037 0.073 0.000 0.635 1506 A CB -0.741 18.288 19.000 0.048 0.000 0.810 1506 A HN 0.592 nan 8.150 nan 0.000 0.445 1507 F N 1.164 121.115 119.950 0.001 0.000 2.146 1507 F HA 0.010 4.537 4.527 0.000 0.000 0.298 1507 F C 2.488 178.230 175.800 -0.097 0.000 1.096 1507 F CA 0.701 58.698 58.000 -0.004 0.000 1.275 1507 F CB -0.883 38.167 39.000 0.084 0.000 1.008 1507 F HN 0.248 nan 8.300 nan 0.000 0.480 1508 A N 0.129 122.872 122.820 -0.130 0.000 1.902 1508 A HA -0.183 4.137 4.320 0.000 0.000 0.217 1508 A C 2.010 179.396 177.584 -0.330 0.000 1.181 1508 A CA 1.898 53.629 52.037 -0.509 0.000 0.623 1508 A CB -0.999 17.843 19.000 -0.264 0.000 0.818 1508 A HN 0.412 nan 8.150 nan 0.000 0.443 1509 D N -0.750 119.568 120.400 -0.137 0.000 2.144 1509 D HA -0.172 4.468 4.640 0.000 0.000 0.199 1509 D C 2.033 178.273 176.300 -0.100 0.000 0.984 1509 D CA 1.360 55.301 54.000 -0.098 0.000 0.834 1509 D CB -0.334 40.444 40.800 -0.037 0.000 0.955 1509 D HN 0.625 nan 8.370 nan 0.000 0.465 1510 Q N 0.485 120.240 119.800 -0.074 0.000 2.079 1510 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 1510 Q C 2.430 178.367 176.000 -0.106 0.000 0.974 1510 Q CA 0.749 56.528 55.803 -0.040 0.000 0.840 1510 Q CB -0.120 28.657 28.738 0.065 0.000 0.898 1510 Q HN 0.317 nan 8.270 nan 0.000 0.430 1511 L N 0.229 121.300 121.223 -0.253 0.000 2.046 1511 L HA -0.189 4.151 4.340 0.000 0.000 0.208 1511 L C 2.547 179.286 176.870 -0.218 0.000 1.077 1511 L CA 0.851 55.506 54.840 -0.309 0.000 0.747 1511 L CB -0.422 41.223 42.059 -0.691 0.000 0.896 1511 L HN 0.224 nan 8.230 nan 0.000 0.432 1512 I N 0.135 120.558 120.570 -0.245 0.000 2.179 1512 I HA -0.264 3.906 4.170 0.000 0.000 0.242 1512 I C 2.801 178.862 176.117 -0.093 0.000 1.088 1512 I CA 1.209 62.411 61.300 -0.163 0.000 1.357 1512 I CB -0.461 37.442 38.000 -0.163 0.000 1.051 1512 I HN 0.177 nan 8.210 nan 0.000 0.409 1513 A N 0.585 123.356 122.820 -0.081 0.000 2.024 1513 A HA -0.117 4.203 4.320 0.000 0.000 0.220 1513 A C 2.337 179.899 177.584 -0.037 0.000 1.164 1513 A CA 1.781 53.789 52.037 -0.048 0.000 0.643 1513 A CB -0.671 18.306 19.000 -0.037 0.000 0.806 1513 A HN 0.453 nan 8.150 nan 0.000 0.451 1514 A N -1.775 121.021 122.820 -0.041 0.000 2.251 1514 A HA 0.421 4.741 4.320 0.000 0.000 0.209 1514 A C 1.689 179.259 177.584 -0.023 0.000 1.187 1514 A CA 1.101 53.124 52.037 -0.024 0.000 0.823 1514 A CB -0.896 18.094 19.000 -0.016 0.000 0.846 1514 A HN 1.891 nan 8.150 nan 0.000 0.486 1515 G N -0.739 108.045 108.800 -0.027 0.000 2.182 1515 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 1515 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 1515 G C 0.050 174.940 174.900 -0.017 0.000 1.042 1515 G CA 0.421 45.509 45.100 -0.020 0.000 0.775 1515 G HN 1.034 nan 8.290 nan 0.000 0.501 1516 H N -0.519 118.465 119.070 -0.143 0.000 3.038 1516 H HA 0.199 4.755 4.556 0.000 0.000 0.338 1516 H C 1.846 177.068 175.328 -0.176 0.000 1.041 1516 H CA 1.036 56.954 56.048 -0.216 0.000 1.394 1516 H CB 0.270 29.821 29.762 -0.352 0.000 1.357 1516 H HN 0.559 nan 8.280 nan 0.000 0.600 1517 Y N 2.251 122.408 120.300 -0.239 0.000 2.403 1517 Y HA 0.008 4.558 4.550 0.000 0.000 0.291 1517 Y C 1.461 177.396 175.900 0.058 0.000 1.143 1517 Y CA 0.601 58.646 58.100 -0.092 0.000 1.257 1517 Y CB -0.345 38.016 38.460 -0.164 0.000 0.984 1517 Y HN 0.468 nan 8.280 nan 0.000 0.550 1518 A N 1.728 124.560 122.820 0.020 0.000 2.713 1518 A HA 0.239 4.559 4.320 0.000 0.000 0.296 1518 A C 1.794 179.327 177.584 -0.084 0.000 1.255 1518 A CA -0.254 51.800 52.037 0.029 0.000 0.955 1518 A CB -0.570 18.389 19.000 -0.069 0.000 1.149 1518 A HN 0.558 nan 8.150 nan 0.000 0.538 1519 K N -0.830 119.532 120.400 -0.064 0.000 2.280 1519 K HA -0.083 4.237 4.320 0.000 0.000 0.202 1519 K C 1.583 178.117 176.600 -0.110 0.000 1.047 1519 K CA 1.618 57.820 56.287 -0.142 0.000 0.942 1519 K CB -0.360 32.086 32.500 -0.091 0.000 0.739 1519 K HN 0.265 nan 8.250 nan 0.000 0.457 1520 G N 1.655 110.427 108.800 -0.047 0.000 2.394 1520 G HA2 -0.210 3.750 3.960 0.000 0.000 0.214 1520 G HA3 -0.210 3.750 3.960 0.000 0.000 0.214 1520 G C 1.020 175.908 174.900 -0.020 0.000 1.176 1520 G CA 0.816 45.902 45.100 -0.024 0.000 0.786 1520 G HN 0.246 nan 8.290 nan 0.000 0.533 1521 D N 0.631 121.027 120.400 -0.006 0.000 2.117 1521 D HA -0.050 4.590 4.640 0.000 0.000 0.198 1521 D C 2.572 178.884 176.300 0.020 0.000 0.982 1521 D CA 0.403 54.420 54.000 0.028 0.000 0.828 1521 D CB -0.113 40.729 40.800 0.071 0.000 0.967 1521 D HN 0.349 nan 8.370 nan 0.000 0.464 1522 I N 0.576 121.084 120.570 -0.103 0.000 2.127 1522 I HA -0.283 3.887 4.170 0.000 0.000 0.241 1522 I C 2.541 178.581 176.117 -0.129 0.000 1.075 1522 I CA 1.102 62.252 61.300 -0.250 0.000 1.334 1522 I CB -0.312 37.277 38.000 -0.685 0.000 1.040 1522 I HN -0.048 nan 8.210 nan 0.000 0.405 1523 S N -0.386 115.236 115.700 -0.130 0.000 2.400 1523 S HA -0.222 4.248 4.470 0.000 0.000 0.232 1523 S C 2.207 176.809 174.600 0.004 0.000 1.025 1523 S CA 2.064 60.224 58.200 -0.066 0.000 0.993 1523 S CB -0.279 62.883 63.200 -0.064 0.000 0.808 1523 S HN 0.428 nan 8.310 nan 0.000 0.478 1524 S N 0.462 116.173 115.700 0.019 0.000 2.357 1524 S HA 0.092 4.562 4.470 0.000 0.000 0.221 1524 S C 2.133 176.775 174.600 0.070 0.000 1.031 1524 S CA 0.444 58.668 58.200 0.040 0.000 0.982 1524 S CB -0.311 62.910 63.200 0.034 0.000 0.853 1524 S HN 0.455 nan 8.310 nan 0.000 0.458 1525 R N 1.028 121.597 120.500 0.114 0.000 2.148 1525 R HA 0.051 4.391 4.340 0.000 0.000 0.227 1525 R C 2.456 178.842 176.300 0.143 0.000 1.103 1525 R CA 0.845 57.022 56.100 0.129 0.000 0.983 1525 R CB -0.615 29.794 30.300 0.182 0.000 0.874 1525 R HN 0.484 nan 8.270 nan 0.000 0.451 1526 R N 0.951 121.577 120.500 0.210 0.000 2.062 1526 R HA -0.083 4.257 4.340 0.000 0.000 0.231 1526 R C 1.633 177.994 176.300 0.102 0.000 1.136 1526 R CA 1.623 57.838 56.100 0.192 0.000 0.948 1526 R CB -0.132 30.276 30.300 0.180 0.000 0.845 1526 R HN 0.103 nan 8.270 nan 0.000 0.430 1527 N N 0.941 119.688 118.700 0.078 0.000 2.104 1527 N HA -0.219 4.521 4.740 0.000 0.000 0.190 1527 N C 1.550 177.101 175.510 0.067 0.000 1.024 1527 N CA 1.516 54.603 53.050 0.063 0.000 0.853 1527 N CB -0.320 38.194 38.487 0.045 0.000 1.008 1527 N HN 0.452 nan 8.380 nan 0.000 0.424 1528 E N 0.623 120.861 120.200 0.064 0.000 2.058 1528 E HA -0.128 4.222 4.350 0.000 0.000 0.194 1528 E C 1.763 178.407 176.600 0.074 0.000 0.997 1528 E CA 1.058 57.493 56.400 0.059 0.000 0.801 1528 E CB 0.150 29.879 29.700 0.048 0.000 0.746 1528 E HN 0.032 nan 8.360 nan 0.000 0.450 1529 V N 1.428 121.384 119.914 0.071 0.000 2.295 1529 V HA -0.269 3.851 4.120 0.000 0.000 0.246 1529 V C 2.472 178.648 176.094 0.137 0.000 1.049 1529 V CA 1.454 63.802 62.300 0.080 0.000 1.024 1529 V CB -0.465 31.373 31.823 0.024 0.000 0.648 1529 V HN 0.343 nan 8.190 nan 0.000 0.447 1530 L N -0.174 121.123 121.223 0.123 0.000 2.042 1530 L HA -0.210 4.130 4.340 0.000 0.000 0.210 1530 L C 2.395 179.384 176.870 0.199 0.000 1.076 1530 L CA 1.761 56.704 54.840 0.172 0.000 0.749 1530 L CB -0.826 41.305 42.059 0.120 0.000 0.893 1530 L HN 0.347 nan 8.230 nan 0.000 0.432 1531 D N -0.383 120.096 120.400 0.130 0.000 2.117 1531 D HA -0.179 4.461 4.640 0.000 0.000 0.197 1531 D C 2.236 178.598 176.300 0.103 0.000 0.987 1531 D CA 1.002 55.062 54.000 0.099 0.000 0.829 1531 D CB -0.148 40.693 40.800 0.068 0.000 0.961 1531 D HN 0.166 nan 8.370 nan 0.000 0.460 1532 R N -0.177 120.399 120.500 0.127 0.000 2.092 1532 R HA -0.117 4.223 4.340 0.000 0.000 0.231 1532 R C 2.310 178.717 176.300 0.179 0.000 1.119 1532 R CA 0.975 57.152 56.100 0.128 0.000 0.970 1532 R CB -0.342 30.037 30.300 0.132 0.000 0.864 1532 R HN 0.363 nan 8.270 nan 0.000 0.440 1533 W N 1.506 122.836 121.300 0.049 0.000 2.381 1533 W HA -0.182 4.478 4.660 0.000 0.000 0.301 1533 W C 1.489 178.040 176.519 0.053 0.000 1.205 1533 W CA 1.122 58.499 57.345 0.054 0.000 1.285 1533 W CB -0.161 29.308 29.460 0.016 0.000 1.133 1533 W HN 0.083 nan 8.180 nan 0.000 0.521 1534 R N 0.120 120.580 120.500 -0.066 0.000 2.073 1534 R HA -0.143 4.197 4.340 0.000 0.000 0.234 1534 R C 2.565 178.758 176.300 -0.177 0.000 1.134 1534 R CA 2.077 58.070 56.100 -0.178 0.000 0.952 1534 R CB -0.411 29.882 30.300 -0.011 0.000 0.850 1534 R HN 0.111 nan 8.270 nan 0.000 0.433 1535 R N 0.106 120.559 120.500 -0.078 0.000 2.081 1535 R HA -0.147 4.193 4.340 0.000 0.000 0.235 1535 R C 2.259 178.509 176.300 -0.082 0.000 1.131 1535 R CA 1.258 57.324 56.100 -0.057 0.000 0.960 1535 R CB -0.479 29.816 30.300 -0.010 0.000 0.856 1535 R HN 0.136 nan 8.270 nan 0.000 0.436 1536 L N 1.557 122.724 121.223 -0.093 0.000 2.093 1536 L HA -0.107 4.233 4.340 0.000 0.000 0.208 1536 L C 2.143 178.905 176.870 -0.180 0.000 1.085 1536 L CA 1.777 56.570 54.840 -0.078 0.000 0.755 1536 L CB -0.361 41.712 42.059 0.024 0.000 0.904 1536 L HN -0.015 nan 8.230 nan 0.000 0.435 1537 K N -0.641 119.498 120.400 -0.435 0.000 2.057 1537 K HA -0.167 4.153 4.320 0.000 0.000 0.207 1537 K C 1.979 178.473 176.600 -0.177 0.000 1.049 1537 K CA 1.339 57.334 56.287 -0.488 0.000 0.931 1537 K CB -0.184 31.816 32.500 -0.833 0.000 0.714 1537 K HN 0.467 nan 8.250 nan 0.000 0.440 1538 A N 1.126 123.856 122.820 -0.150 0.000 1.873 1538 A HA -0.133 4.187 4.320 0.000 0.000 0.215 1538 A C 1.144 178.707 177.584 -0.034 0.000 1.186 1538 A CA 0.837 52.831 52.037 -0.072 0.000 0.616 1538 A CB -0.395 18.565 19.000 -0.066 0.000 0.823 1538 A HN 0.441 nan 8.150 nan 0.000 0.442 1542 E N 2.104 122.258 120.200 -0.077 0.000 2.268 1542 E HA -0.147 4.203 4.350 0.000 0.000 0.195 1542 E C 1.849 178.394 176.600 -0.092 0.000 0.995 1542 E CA 1.520 57.874 56.400 -0.077 0.000 0.836 1542 E CB 0.021 29.697 29.700 -0.039 0.000 0.763 1542 E HN 0.495 nan 8.360 nan 0.000 0.491 1543 K N 1.477 121.817 120.400 -0.101 0.000 2.414 1543 K HA 0.130 4.450 4.320 0.000 0.000 0.204 1543 K C 0.691 177.179 176.600 -0.186 0.000 1.026 1543 K CA -0.245 55.991 56.287 -0.085 0.000 1.108 1543 K CB -0.017 32.480 32.500 -0.005 0.000 0.855 1543 K HN -0.016 nan 8.250 nan 0.000 0.517 1544 R N 0.000 120.236 120.500 -0.440 0.000 2.786 1544 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1544 R CA 0.000 55.615 56.100 -0.809 0.000 0.921 1544 R CB 0.000 29.597 30.300 -1.172 0.000 0.687 1544 R HN 0.000 nan 8.270 nan 0.000 0.535