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 2zej_1_B DATA FIRST_RESID 1336 DATA SEQUENCE KLXIVGNTGS GKTTLLQQLX KTXXXXXXXQ SATVGIDVKD WPIXXXXXXX DATA SEQUENCE XXLVLNVWDF AGREEFYSTH PHFXTQRALY LAVYDLSKGQ AEVDAXKPWL DATA SEQUENCE FNIKARASSS PVILVGTHLD VSDEKQRKAC XSKITKELLN KRGFPAIRDY DATA SEQUENCE HFVNATEESD ALAKLRKTII NESLNFK 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 1336 K HA 0.000 nan 4.320 nan 0.000 0.191 1336 K C 0.000 176.695 176.600 0.158 0.000 0.988 1336 K CA 0.000 56.379 56.287 0.153 0.000 0.838 1336 K CB 0.000 32.534 32.500 0.056 0.000 1.064 1340 V N 2.126 122.095 119.914 0.092 0.000 3.126 1340 V HA 1.159 5.279 4.120 -0.000 0.000 0.314 1340 V C 0.135 176.216 176.094 -0.022 0.000 1.138 1340 V CA -0.021 62.269 62.300 -0.016 0.000 1.034 1340 V CB 1.726 33.349 31.823 -0.332 0.000 1.075 1340 V HN 1.273 nan 8.190 nan 0.000 0.442 1341 G N 1.202 109.980 108.800 -0.036 0.000 2.369 1341 G HA2 0.109 4.068 3.960 -0.000 0.000 0.295 1341 G HA3 0.109 4.068 3.960 -0.000 0.000 0.295 1341 G C -1.552 173.357 174.900 0.015 0.000 1.298 1341 G CA -0.539 44.553 45.100 -0.013 0.000 0.940 1341 G HN 1.067 nan 8.290 nan 0.000 0.536 1342 N N -0.506 118.204 118.700 0.016 0.000 2.489 1342 N HA 0.572 5.312 4.740 -0.000 0.000 0.284 1342 N C 0.046 175.577 175.510 0.035 0.000 1.158 1342 N CA -0.442 52.623 53.050 0.026 0.000 0.965 1342 N CB 1.015 39.511 38.487 0.015 0.000 1.195 1342 N HN 0.559 nan 8.380 nan 0.000 0.506 1343 T N 0.518 115.096 114.554 0.040 0.000 2.934 1343 T HA 0.225 4.575 4.350 -0.000 0.000 0.306 1343 T C 1.324 176.039 174.700 0.026 0.000 1.042 1343 T CA 0.911 63.034 62.100 0.039 0.000 1.145 1343 T CB 0.355 69.247 68.868 0.041 0.000 0.982 1343 T HN 0.837 nan 8.240 nan 0.000 0.544 1344 G N 2.053 110.867 108.800 0.023 0.000 2.159 1344 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.256 1344 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.256 1344 G C 1.056 175.964 174.900 0.013 0.000 0.977 1344 G CA 0.567 45.676 45.100 0.015 0.000 0.652 1344 G HN 1.006 nan 8.290 nan 0.000 0.531 1345 S N -0.706 115.003 115.700 0.016 0.000 2.522 1345 S HA 0.419 4.889 4.470 -0.000 0.000 0.227 1345 S C 2.004 176.610 174.600 0.011 0.000 0.986 1345 S CA 1.311 59.519 58.200 0.013 0.000 0.929 1345 S CB 0.340 63.549 63.200 0.014 0.000 0.769 1345 S HN 2.336 nan 8.310 nan 0.000 0.529 1346 G N 1.146 109.953 108.800 0.011 0.000 2.148 1346 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.157 1346 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.157 1346 G C 0.611 175.513 174.900 0.004 0.000 1.012 1346 G CA 0.123 45.226 45.100 0.004 0.000 0.677 1346 G HN 0.437 nan 8.290 nan 0.000 0.506 1347 K N -0.288 120.121 120.400 0.015 0.000 2.026 1347 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 1347 K C 2.498 179.098 176.600 0.001 0.000 1.048 1347 K CA 1.901 58.200 56.287 0.021 0.000 0.929 1347 K CB -0.209 32.320 32.500 0.049 0.000 0.713 1347 K HN 0.332 nan 8.250 nan 0.000 0.439 1348 T N 0.471 115.021 114.554 -0.006 0.000 2.896 1348 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 1348 T C 1.923 176.596 174.700 -0.045 0.000 1.050 1348 T CA 1.409 63.492 62.100 -0.029 0.000 1.140 1348 T CB -0.202 68.651 68.868 -0.025 0.000 0.877 1348 T HN 0.241 nan 8.240 nan 0.000 0.457 1349 T N 2.710 117.244 114.554 -0.034 0.000 2.674 1349 T HA -0.050 4.300 4.350 -0.000 0.000 0.265 1349 T C 1.915 176.585 174.700 -0.049 0.000 1.039 1349 T CA 0.957 63.034 62.100 -0.038 0.000 1.150 1349 T CB -0.531 68.323 68.868 -0.024 0.000 0.864 1349 T HN 0.117 nan 8.240 nan 0.000 0.427 1350 L N 1.042 122.242 121.223 -0.039 0.000 1.990 1350 L HA -0.051 4.289 4.340 -0.000 0.000 0.213 1350 L C 2.231 179.047 176.870 -0.090 0.000 1.072 1350 L CA 1.558 56.372 54.840 -0.043 0.000 0.755 1350 L CB -0.903 41.146 42.059 -0.017 0.000 0.889 1350 L HN 0.159 nan 8.230 nan 0.000 0.432 1351 L N -0.415 120.744 121.223 -0.107 0.000 1.990 1351 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 1351 L C 2.560 179.271 176.870 -0.266 0.000 1.072 1351 L CA 1.974 56.692 54.840 -0.203 0.000 0.755 1351 L CB -0.864 41.101 42.059 -0.158 0.000 0.889 1351 L HN 0.469 nan 8.230 nan 0.000 0.432 1352 Q N -1.385 118.309 119.800 -0.177 0.000 2.061 1352 Q HA -0.304 4.036 4.340 -0.000 0.000 0.204 1352 Q C 2.322 178.224 176.000 -0.162 0.000 0.984 1352 Q CA 1.963 57.668 55.803 -0.164 0.000 0.846 1352 Q CB -0.216 28.459 28.738 -0.104 0.000 0.902 1352 Q HN 0.491 nan 8.270 nan 0.000 0.421 1353 Q N 0.511 120.236 119.800 -0.124 0.000 2.050 1353 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 1353 Q C 0.669 176.598 176.000 -0.118 0.000 0.980 1353 Q CA 1.035 56.781 55.803 -0.095 0.000 0.840 1353 Q CB -0.244 28.459 28.738 -0.058 0.000 0.898 1353 Q HN 0.250 nan 8.270 nan 0.000 0.424 1366 S N 0.324 116.028 115.700 0.008 0.000 2.586 1366 S HA 0.433 4.903 4.470 -0.000 0.000 0.274 1366 S C 0.782 175.385 174.600 0.005 0.000 1.281 1366 S CA 0.203 58.409 58.200 0.011 0.000 1.035 1366 S CB 1.428 64.640 63.200 0.019 0.000 0.962 1366 S HN 0.712 nan 8.310 nan 0.000 0.512 1367 A N 1.870 124.693 122.820 0.005 0.000 2.067 1367 A HA 0.078 4.398 4.320 -0.000 0.000 0.219 1367 A C 1.287 178.870 177.584 -0.002 0.000 1.158 1367 A CA 1.366 53.403 52.037 0.001 0.000 0.661 1367 A CB -0.567 18.433 19.000 0.002 0.000 0.801 1367 A HN 0.814 nan 8.150 nan 0.000 0.452 1368 T N -4.027 110.528 114.554 0.002 0.000 2.916 1368 T HA 0.558 4.908 4.350 -0.000 0.000 0.292 1368 T C -0.399 174.301 174.700 -0.000 0.000 1.055 1368 T CA -0.713 61.386 62.100 -0.001 0.000 1.009 1368 T CB 1.399 70.271 68.868 0.005 0.000 1.118 1368 T HN 0.117 nan 8.240 nan 0.000 0.497 1369 V N 2.749 122.655 119.914 -0.012 0.000 2.673 1369 V HA 0.299 4.419 4.120 -0.000 0.000 0.303 1369 V C 1.895 177.988 176.094 -0.001 0.000 1.046 1369 V CA 0.933 63.222 62.300 -0.019 0.000 1.126 1369 V CB 0.584 32.381 31.823 -0.044 0.000 0.934 1369 V HN 1.203 nan 8.190 nan 0.000 0.487 1370 G N 5.049 113.857 108.800 0.013 0.000 2.404 1370 G HA2 0.014 3.974 3.960 -0.000 0.000 0.215 1370 G HA3 0.014 3.974 3.960 -0.000 0.000 0.215 1370 G C 0.460 175.389 174.900 0.048 0.000 1.174 1370 G CA 0.357 45.491 45.100 0.056 0.000 0.780 1370 G HN 0.576 nan 8.290 nan 0.000 0.537 1371 I N 0.361 120.916 120.570 -0.026 0.000 2.499 1371 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 1371 I C -1.843 174.154 176.117 -0.201 0.000 1.048 1371 I CA -0.824 60.387 61.300 -0.150 0.000 1.062 1371 I CB 2.530 40.456 38.000 -0.124 0.000 1.238 1371 I HN -0.089 nan 8.210 nan 0.000 0.426 1372 D N 5.720 125.970 120.400 -0.249 0.000 2.375 1372 D HA 0.603 5.243 4.640 -0.000 0.000 0.247 1372 D C -1.325 174.761 176.300 -0.357 0.000 1.061 1372 D CA -0.293 53.562 54.000 -0.241 0.000 0.834 1372 D CB 2.227 42.934 40.800 -0.154 0.000 1.247 1372 D HN 0.145 nan 8.370 nan 0.000 0.489 1373 V N 4.109 123.779 119.914 -0.408 0.000 2.443 1373 V HA 0.481 4.601 4.120 -0.000 0.000 0.293 1373 V C -0.143 175.759 176.094 -0.319 0.000 1.021 1373 V CA -0.771 61.183 62.300 -0.576 0.000 0.848 1373 V CB 1.440 32.702 31.823 -0.936 0.000 0.998 1373 V HN 0.445 nan 8.190 nan 0.000 0.424 1374 K N 2.356 122.631 120.400 -0.208 0.000 2.371 1374 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 1374 K C -1.325 175.281 176.600 0.010 0.000 0.934 1374 K CA -0.868 55.369 56.287 -0.083 0.000 0.798 1374 K CB 2.121 34.584 32.500 -0.061 0.000 1.204 1374 K HN 0.600 nan 8.250 nan 0.000 0.427 1375 D N 1.296 121.723 120.400 0.046 0.000 2.256 1375 D HA 0.107 4.747 4.640 -0.000 0.000 0.250 1375 D C -0.961 175.469 176.300 0.217 0.000 1.093 1375 D CA 0.074 54.146 54.000 0.121 0.000 0.882 1375 D CB 0.781 41.633 40.800 0.087 0.000 1.185 1375 D HN 0.343 nan 8.370 nan 0.000 0.437 1376 W N 5.420 126.732 121.300 0.020 0.000 2.466 1376 W HA 0.354 5.014 4.660 -0.000 0.000 0.303 1376 W C -2.753 173.780 176.519 0.023 0.000 0.999 1376 W CA -3.019 54.338 57.345 0.019 0.000 1.437 1376 W CB 0.840 30.315 29.460 0.025 0.000 1.274 1376 W HN 0.117 nan 8.180 nan 0.000 0.417 1377 P HA 0.270 nan 4.420 nan 0.000 0.276 1377 P C -0.489 176.773 177.300 -0.063 0.000 1.253 1377 P CA 0.487 63.611 63.100 0.039 0.000 0.766 1377 P CB 1.103 32.851 31.700 0.079 0.000 0.845 1389 V N 5.733 125.614 119.914 -0.054 0.000 2.384 1389 V HA 0.509 4.629 4.120 -0.000 0.000 0.287 1389 V C 0.012 176.097 176.094 -0.015 0.000 1.020 1389 V CA -0.521 61.761 62.300 -0.030 0.000 0.850 1389 V CB 1.607 33.443 31.823 0.020 0.000 0.987 1389 V HN 0.625 nan 8.190 nan 0.000 0.436 1390 L N 3.906 125.117 121.223 -0.020 0.000 2.276 1390 L HA 0.445 4.785 4.340 -0.000 0.000 0.286 1390 L C 0.240 177.217 176.870 0.178 0.000 1.061 1390 L CA -0.355 54.524 54.840 0.065 0.000 0.807 1390 L CB 1.036 43.115 42.059 0.032 0.000 1.177 1390 L HN 0.587 nan 8.230 nan 0.000 0.429 1391 N N 2.808 121.627 118.700 0.197 0.000 2.415 1391 N HA 0.239 4.979 4.740 -0.000 0.000 0.246 1391 N C -0.964 174.763 175.510 0.362 0.000 1.078 1391 N CA -0.196 53.007 53.050 0.254 0.000 0.942 1391 N CB 0.938 39.613 38.487 0.314 0.000 1.140 1391 N HN 0.231 nan 8.380 nan 0.000 0.501 1392 V N 3.690 123.765 119.914 0.268 0.000 2.427 1392 V HA 0.404 4.524 4.120 -0.000 0.000 0.286 1392 V C -0.599 175.600 176.094 0.174 0.000 1.034 1392 V CA -0.673 61.802 62.300 0.292 0.000 0.893 1392 V CB 0.721 32.678 31.823 0.223 0.000 0.982 1392 V HN 0.579 nan 8.190 nan 0.000 0.452 1393 W N 2.680 124.002 121.300 0.037 0.000 2.411 1393 W HA 0.506 5.166 4.660 -0.000 0.000 0.317 1393 W C -0.291 176.136 176.519 -0.153 0.000 1.030 1393 W CA -0.802 56.475 57.345 -0.113 0.000 1.239 1393 W CB 1.221 30.641 29.460 -0.066 0.000 1.304 1393 W HN 0.523 nan 8.180 nan 0.000 0.437 1394 D N 3.124 123.466 120.400 -0.096 0.000 2.392 1394 D HA 0.304 4.944 4.640 -0.000 0.000 0.228 1394 D C -1.216 175.014 176.300 -0.116 0.000 1.074 1394 D CA -0.521 53.463 54.000 -0.027 0.000 0.838 1394 D CB 0.318 41.098 40.800 -0.033 0.000 1.067 1394 D HN -0.012 nan 8.370 nan 0.000 0.511 1395 F N 2.279 122.328 119.950 0.165 0.000 2.410 1395 F HA 0.437 4.964 4.527 -0.000 0.000 0.349 1395 F C 1.560 177.425 175.800 0.109 0.000 1.117 1395 F CA -0.736 57.368 58.000 0.175 0.000 1.104 1395 F CB 1.724 40.862 39.000 0.230 0.000 1.122 1395 F HN 0.507 nan 8.300 nan 0.000 0.483 1396 A N 2.831 125.797 122.820 0.245 0.000 1.902 1396 A HA 0.364 4.684 4.320 -0.000 0.000 0.217 1396 A C 1.263 178.943 177.584 0.160 0.000 1.181 1396 A CA 1.651 53.781 52.037 0.154 0.000 0.623 1396 A CB -0.714 18.352 19.000 0.110 0.000 0.818 1396 A HN 0.919 nan 8.150 nan 0.000 0.443 1397 G N -2.746 106.180 108.800 0.210 0.000 2.570 1397 G HA2 0.384 4.344 3.960 -0.000 0.000 0.310 1397 G HA3 0.384 4.344 3.960 -0.000 0.000 0.310 1397 G C 0.318 175.326 174.900 0.180 0.000 1.266 1397 G CA 0.097 45.290 45.100 0.155 0.000 0.825 1397 G HN 0.084 nan 8.290 nan 0.000 0.483 1398 R N -0.047 120.528 120.500 0.126 0.000 2.081 1398 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 1398 R C 2.235 178.656 176.300 0.202 0.000 1.131 1398 R CA 2.117 58.304 56.100 0.144 0.000 0.960 1398 R CB -0.239 30.106 30.300 0.075 0.000 0.856 1398 R HN 0.661 nan 8.270 nan 0.000 0.436 1399 E N -0.207 120.088 120.200 0.158 0.000 2.153 1399 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 1399 E C 1.749 178.505 176.600 0.259 0.000 0.988 1399 E CA 1.386 57.893 56.400 0.178 0.000 0.811 1399 E CB 0.118 29.882 29.700 0.107 0.000 0.746 1399 E HN 0.374 nan 8.360 nan 0.000 0.466 1400 E N -0.029 120.344 120.200 0.289 0.000 2.076 1400 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 1400 E C 1.512 178.398 176.600 0.476 0.000 0.979 1400 E CA 0.503 57.131 56.400 0.379 0.000 0.807 1400 E CB -0.173 29.783 29.700 0.426 0.000 0.761 1400 E HN 0.168 nan 8.360 nan 0.000 0.454 1401 F N 0.139 120.187 119.950 0.163 0.000 2.102 1401 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 1401 F C 2.122 177.952 175.800 0.050 0.000 1.105 1401 F CA 1.295 59.147 58.000 -0.248 0.000 1.239 1401 F CB -0.520 38.222 39.000 -0.430 0.000 0.991 1401 F HN 0.082 nan 8.300 nan 0.000 0.474 1402 Y N 1.234 121.564 120.300 0.050 0.000 2.114 1402 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 1402 Y C 2.893 178.895 175.900 0.171 0.000 1.165 1402 Y CA 2.165 60.311 58.100 0.077 0.000 1.148 1402 Y CB -1.118 37.425 38.460 0.138 0.000 0.972 1402 Y HN 0.202 nan 8.280 nan 0.000 0.504 1403 S N -1.362 114.417 115.700 0.132 0.000 2.440 1403 S HA -0.198 4.272 4.470 -0.000 0.000 0.240 1403 S C 1.678 176.369 174.600 0.153 0.000 1.014 1403 S CA 1.548 59.757 58.200 0.015 0.000 0.980 1403 S CB -1.370 61.865 63.200 0.058 0.000 0.775 1403 S HN 0.668 nan 8.310 nan 0.000 0.499 1404 T N -1.959 112.657 114.554 0.103 0.000 3.144 1404 T HA 0.148 4.498 4.350 -0.000 0.000 0.249 1404 T C 0.605 175.275 174.700 -0.051 0.000 1.089 1404 T CA -0.497 61.642 62.100 0.066 0.000 0.989 1404 T CB -0.712 68.210 68.868 0.089 0.000 0.992 1404 T HN 0.585 nan 8.240 nan 0.000 0.540 1405 H N 2.888 121.882 119.070 -0.127 0.000 3.064 1405 H HA 0.055 4.611 4.556 -0.000 0.000 0.329 1405 H C -1.650 173.570 175.328 -0.179 0.000 1.020 1405 H CA -1.050 54.858 56.048 -0.234 0.000 1.402 1405 H CB 1.215 30.750 29.762 -0.379 0.000 1.379 1405 H HN 0.011 nan 8.280 nan 0.000 0.594 1406 P HA -0.207 nan 4.420 nan 0.000 0.217 1406 P C 1.273 178.572 177.300 -0.002 0.000 1.151 1406 P CA 1.751 64.770 63.100 -0.134 0.000 0.849 1406 P CB -0.032 31.545 31.700 -0.205 0.000 0.787 1407 H N -1.130 117.956 119.070 0.028 0.000 2.319 1407 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 1407 H C 0.678 175.900 175.328 -0.177 0.000 1.097 1407 H CA 1.262 57.213 56.048 -0.161 0.000 1.285 1407 H CB -0.839 28.664 29.762 -0.431 0.000 1.368 1407 H HN -0.058 nan 8.280 nan 0.000 0.495 1411 Q N 0.515 120.300 119.800 -0.025 0.000 2.352 1411 Q HA 0.358 4.698 4.340 -0.000 0.000 0.212 1411 Q C 0.629 176.670 176.000 0.068 0.000 0.888 1411 Q CA 0.334 56.117 55.803 -0.032 0.000 0.934 1411 Q CB 0.577 29.151 28.738 -0.273 0.000 1.093 1411 Q HN 0.369 nan 8.270 nan 0.000 0.523 1412 R N 0.463 121.020 120.500 0.094 0.000 2.997 1412 R HA 0.527 4.867 4.340 -0.000 0.000 0.358 1412 R C -0.796 175.732 176.300 0.379 0.000 1.191 1412 R CA -0.273 55.974 56.100 0.246 0.000 1.113 1412 R CB 0.726 31.112 30.300 0.142 0.000 1.433 1412 R HN -0.049 nan 8.270 nan 0.000 0.584 1413 A N 1.044 124.072 122.820 0.347 0.000 2.359 1413 A HA 0.599 4.919 4.320 -0.000 0.000 0.303 1413 A C -1.013 176.383 177.584 -0.314 0.000 1.066 1413 A CA -0.692 51.322 52.037 -0.038 0.000 0.730 1413 A CB 1.411 20.306 19.000 -0.176 0.000 1.211 1413 A HN 0.315 nan 8.150 nan 0.000 0.439 1414 L N 1.883 122.851 121.223 -0.424 0.000 2.334 1414 L HA 0.805 5.145 4.340 -0.000 0.000 0.275 1414 L C -1.477 175.138 176.870 -0.424 0.000 1.036 1414 L CA -0.311 54.274 54.840 -0.426 0.000 0.807 1414 L CB 0.990 42.834 42.059 -0.358 0.000 1.231 1414 L HN 0.610 nan 8.230 nan 0.000 0.438 1415 Y N 4.248 124.458 120.300 -0.150 0.000 2.393 1415 Y HA 0.593 5.143 4.550 -0.000 0.000 0.341 1415 Y C -0.756 175.083 175.900 -0.103 0.000 0.988 1415 Y CA -0.654 57.386 58.100 -0.101 0.000 1.078 1415 Y CB 1.912 40.326 38.460 -0.078 0.000 1.203 1415 Y HN 0.423 nan 8.280 nan 0.000 0.453 1416 L N 3.380 124.616 121.223 0.022 0.000 2.295 1416 L HA 0.660 4.999 4.340 -0.000 0.000 0.281 1416 L C -0.318 176.524 176.870 -0.046 0.000 1.018 1416 L CA -0.516 54.308 54.840 -0.026 0.000 0.841 1416 L CB 0.766 42.783 42.059 -0.071 0.000 1.218 1416 L HN 0.741 nan 8.230 nan 0.000 0.424 1417 A N 5.238 128.032 122.820 -0.044 0.000 2.294 1417 A HA 0.653 4.973 4.320 -0.000 0.000 0.316 1417 A C -0.607 176.942 177.584 -0.059 0.000 1.359 1417 A CA -0.439 51.531 52.037 -0.110 0.000 0.956 1417 A CB 0.235 19.176 19.000 -0.099 0.000 1.155 1417 A HN 0.398 nan 8.150 nan 0.000 0.544 1418 V N 4.225 124.066 119.914 -0.122 0.000 2.427 1418 V HA 0.578 4.698 4.120 -0.000 0.000 0.286 1418 V C -0.437 175.665 176.094 0.013 0.000 1.034 1418 V CA -0.313 61.940 62.300 -0.078 0.000 0.893 1418 V CB 0.536 32.286 31.823 -0.121 0.000 0.982 1418 V HN 0.846 nan 8.190 nan 0.000 0.452 1419 Y N 0.910 121.167 120.300 -0.070 0.000 2.609 1419 Y HA 0.704 5.254 4.550 -0.000 0.000 0.342 1419 Y C -0.745 175.164 175.900 0.015 0.000 1.058 1419 Y CA -1.924 56.154 58.100 -0.036 0.000 1.055 1419 Y CB 1.385 39.828 38.460 -0.028 0.000 1.292 1419 Y HN 0.497 nan 8.280 nan 0.000 0.476 1420 D N 2.726 123.148 120.400 0.038 0.000 2.441 1420 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 1420 D C 0.783 177.097 176.300 0.023 0.000 1.156 1420 D CA -0.340 53.618 54.000 -0.070 0.000 0.896 1420 D CB 1.075 41.749 40.800 -0.211 0.000 1.028 1420 D HN 0.819 nan 8.370 nan 0.000 0.509 1421 L N 2.715 123.936 121.223 -0.003 0.000 2.191 1421 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 1421 L C 1.820 178.758 176.870 0.113 0.000 1.103 1421 L CA 1.936 56.864 54.840 0.146 0.000 0.769 1421 L CB -0.869 41.323 42.059 0.221 0.000 0.908 1421 L HN 0.294 nan 8.230 nan 0.000 0.438 1422 S N -0.736 114.996 115.700 0.053 0.000 2.469 1422 S HA -0.104 4.366 4.470 -0.000 0.000 0.238 1422 S C 1.720 176.325 174.600 0.007 0.000 0.998 1422 S CA 0.814 59.030 58.200 0.027 0.000 0.957 1422 S CB -0.621 62.591 63.200 0.021 0.000 0.764 1422 S HN 0.662 nan 8.310 nan 0.000 0.514 1423 K N 1.268 121.670 120.400 0.003 0.000 2.426 1423 K HA 0.300 4.620 4.320 -0.000 0.000 0.193 1423 K C 1.272 177.904 176.600 0.053 0.000 1.028 1423 K CA 0.396 56.694 56.287 0.019 0.000 1.047 1423 K CB -0.224 32.281 32.500 0.008 0.000 0.821 1423 K HN 0.560 nan 8.250 nan 0.000 0.513 1424 G N 2.313 111.165 108.800 0.087 0.000 2.725 1424 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.220 1424 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.220 1424 G C 0.522 175.475 174.900 0.088 0.000 1.357 1424 G CA 0.155 45.306 45.100 0.086 0.000 0.866 1424 G HN 0.347 nan 8.290 nan 0.000 0.548 1425 Q N -0.600 119.234 119.800 0.057 0.000 2.291 1425 Q HA 0.118 4.458 4.340 -0.000 0.000 0.206 1425 Q C 2.624 178.626 176.000 0.003 0.000 0.976 1425 Q CA 2.508 58.327 55.803 0.027 0.000 0.875 1425 Q CB -0.300 28.449 28.738 0.019 0.000 0.927 1425 Q HN 1.753 nan 8.270 nan 0.000 0.450 1426 A N 1.359 124.190 122.820 0.018 0.000 2.032 1426 A HA -0.210 4.109 4.320 -0.000 0.000 0.221 1426 A C 1.904 179.496 177.584 0.013 0.000 1.165 1426 A CA 1.588 53.635 52.037 0.016 0.000 0.645 1426 A CB -0.301 18.714 19.000 0.025 0.000 0.807 1426 A HN 0.364 nan 8.150 nan 0.000 0.453 1427 E N -0.443 119.772 120.200 0.025 0.000 2.158 1427 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 1427 E C 2.163 178.693 176.600 -0.117 0.000 0.982 1427 E CA 0.913 57.336 56.400 0.037 0.000 0.823 1427 E CB -0.477 29.329 29.700 0.177 0.000 0.766 1427 E HN 0.396 nan 8.360 nan 0.000 0.468 1428 V N 2.188 121.963 119.914 -0.232 0.000 2.343 1428 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 1428 V C 1.826 177.794 176.094 -0.211 0.000 1.051 1428 V CA 1.835 63.895 62.300 -0.399 0.000 1.036 1428 V CB -0.403 31.228 31.823 -0.320 0.000 0.654 1428 V HN 0.141 nan 8.190 nan 0.000 0.451 1429 D N 0.421 120.763 120.400 -0.097 0.000 2.158 1429 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 1429 D C 1.279 177.579 176.300 0.000 0.000 0.995 1429 D CA 1.342 55.323 54.000 -0.032 0.000 0.846 1429 D CB -0.250 40.552 40.800 0.003 0.000 0.941 1429 D HN 0.503 nan 8.370 nan 0.000 0.456 1433 P HA -0.122 nan 4.420 nan 0.000 0.218 1433 P C 0.686 178.006 177.300 0.033 0.000 1.148 1433 P CA 1.115 64.316 63.100 0.169 0.000 0.822 1433 P CB -0.014 31.680 31.700 -0.011 0.000 0.784 1434 W N -1.037 120.265 121.300 0.003 0.000 2.381 1434 W HA -0.120 4.540 4.660 -0.000 0.000 0.301 1434 W C 1.899 178.348 176.519 -0.116 0.000 1.205 1434 W CA 0.342 57.660 57.345 -0.044 0.000 1.285 1434 W CB -0.956 28.465 29.460 -0.065 0.000 1.133 1434 W HN -0.127 nan 8.180 nan 0.000 0.521 1435 L N -1.149 120.075 121.223 0.002 0.000 2.056 1435 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 1435 L C 2.024 178.842 176.870 -0.087 0.000 1.078 1435 L CA 1.688 56.394 54.840 -0.225 0.000 0.749 1435 L CB -1.708 39.920 42.059 -0.717 0.000 0.901 1435 L HN -0.020 nan 8.230 nan 0.000 0.433 1436 F N -0.366 119.672 119.950 0.147 0.000 2.161 1436 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 1436 F C 2.508 178.324 175.800 0.028 0.000 1.089 1436 F CA 1.462 59.535 58.000 0.122 0.000 1.282 1436 F CB -0.532 38.523 39.000 0.093 0.000 1.010 1436 F HN 0.269 nan 8.300 nan 0.000 0.485 1437 N N 0.576 119.371 118.700 0.158 0.000 2.171 1437 N HA -0.130 4.609 4.740 -0.000 0.000 0.184 1437 N C 1.936 177.461 175.510 0.025 0.000 1.021 1437 N CA 1.050 54.133 53.050 0.055 0.000 0.854 1437 N CB -0.080 38.385 38.487 -0.038 0.000 0.994 1437 N HN 0.229 nan 8.380 nan 0.000 0.426 1438 I N 1.173 121.721 120.570 -0.037 0.000 2.252 1438 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 1438 I C 2.439 178.482 176.117 -0.123 0.000 1.102 1438 I CA 0.937 62.095 61.300 -0.237 0.000 1.385 1438 I CB -0.152 37.532 38.000 -0.527 0.000 1.064 1438 I HN 0.059 nan 8.210 nan 0.000 0.414 1439 K N 1.741 122.125 120.400 -0.026 0.000 2.044 1439 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 1439 K C 2.063 178.698 176.600 0.058 0.000 1.049 1439 K CA 1.931 58.243 56.287 0.042 0.000 0.927 1439 K CB -0.406 32.163 32.500 0.115 0.000 0.713 1439 K HN 0.282 nan 8.250 nan 0.000 0.443 1440 A N 0.947 123.809 122.820 0.070 0.000 2.019 1440 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 1440 A C 1.991 179.607 177.584 0.054 0.000 1.164 1440 A CA 1.411 53.484 52.037 0.060 0.000 0.644 1440 A CB -0.438 18.595 19.000 0.054 0.000 0.805 1440 A HN 0.265 nan 8.150 nan 0.000 0.449 1441 R N -0.343 120.191 120.500 0.057 0.000 2.057 1441 R HA 0.174 4.514 4.340 -0.000 0.000 0.229 1441 R C 0.667 177.021 176.300 0.091 0.000 1.136 1441 R CA 1.314 57.464 56.100 0.083 0.000 0.952 1441 R CB -0.733 29.645 30.300 0.131 0.000 0.848 1441 R HN 0.496 nan 8.270 nan 0.000 0.430 1442 A N 0.037 122.911 122.820 0.091 0.000 2.488 1442 A HA 0.325 4.645 4.320 -0.000 0.000 0.295 1442 A C 0.649 178.283 177.584 0.082 0.000 1.045 1442 A CA -0.367 51.729 52.037 0.099 0.000 0.703 1442 A CB 1.447 20.533 19.000 0.143 0.000 1.271 1442 A HN 0.201 nan 8.150 nan 0.000 0.400 1443 S N 1.045 116.791 115.700 0.076 0.000 2.442 1443 S HA -0.109 4.361 4.470 -0.000 0.000 0.236 1443 S C 1.560 176.206 174.600 0.076 0.000 1.007 1443 S CA 1.997 60.238 58.200 0.068 0.000 0.965 1443 S CB -0.128 63.109 63.200 0.061 0.000 0.773 1443 S HN 0.829 nan 8.310 nan 0.000 0.504 1444 S N 1.071 116.833 115.700 0.103 0.000 2.593 1444 S HA 0.254 4.724 4.470 -0.000 0.000 0.217 1444 S C 0.328 175.014 174.600 0.142 0.000 0.966 1444 S CA -0.319 57.961 58.200 0.133 0.000 0.914 1444 S CB -0.445 62.859 63.200 0.173 0.000 0.776 1444 S HN 0.575 nan 8.310 nan 0.000 0.523 1445 S N 4.415 120.182 115.700 0.112 0.000 2.546 1445 S HA 0.165 4.635 4.470 -0.000 0.000 0.290 1445 S C -2.456 172.147 174.600 0.004 0.000 1.262 1445 S CA -0.678 57.576 58.200 0.090 0.000 1.083 1445 S CB 0.462 63.737 63.200 0.124 0.000 0.859 1445 S HN 0.395 nan 8.310 nan 0.000 0.495 1446 P HA 0.339 nan 4.420 nan 0.000 0.279 1446 P C -1.000 176.286 177.300 -0.022 0.000 1.239 1446 P CA -0.419 62.621 63.100 -0.101 0.000 0.789 1446 P CB 0.725 32.289 31.700 -0.226 0.000 0.933 1447 V N 4.526 124.434 119.914 -0.010 0.000 2.638 1447 V HA 0.413 4.533 4.120 -0.000 0.000 0.306 1447 V C 0.224 176.323 176.094 0.008 0.000 1.052 1447 V CA -0.552 61.755 62.300 0.012 0.000 0.885 1447 V CB 1.883 33.675 31.823 -0.052 0.000 0.999 1447 V HN 0.378 nan 8.190 nan 0.000 0.424 1448 I N 5.106 125.690 120.570 0.023 0.000 2.378 1448 I HA 0.464 4.633 4.170 -0.000 0.000 0.291 1448 I C -0.555 175.588 176.117 0.045 0.000 0.992 1448 I CA -0.397 60.932 61.300 0.050 0.000 1.154 1448 I CB 1.665 39.699 38.000 0.056 0.000 1.315 1448 I HN 0.357 nan 8.210 nan 0.000 0.448 1449 L N 7.016 128.281 121.223 0.071 0.000 2.289 1449 L HA 0.611 4.951 4.340 -0.000 0.000 0.285 1449 L C -0.367 176.553 176.870 0.083 0.000 1.049 1449 L CA -0.783 54.103 54.840 0.078 0.000 0.804 1449 L CB 1.640 43.740 42.059 0.068 0.000 1.195 1449 L HN 0.392 nan 8.230 nan 0.000 0.428 1450 V N 2.296 122.232 119.914 0.037 0.000 2.482 1450 V HA 0.723 4.843 4.120 -0.000 0.000 0.295 1450 V C 0.049 175.898 176.094 -0.407 0.000 1.026 1450 V CA -0.213 62.012 62.300 -0.125 0.000 0.856 1450 V CB 1.618 33.377 31.823 -0.107 0.000 1.001 1450 V HN 0.746 nan 8.190 nan 0.000 0.424 1451 G N 4.811 113.215 108.800 -0.660 0.000 2.333 1451 G HA2 0.512 4.472 3.960 -0.000 0.000 0.290 1451 G HA3 0.512 4.472 3.960 -0.000 0.000 0.290 1451 G C 0.258 174.940 174.900 -0.363 0.000 1.150 1451 G CA 0.351 44.837 45.100 -1.023 0.000 0.895 1451 G HN 1.232 nan 8.290 nan 0.000 0.444 1452 T N -0.501 113.895 114.554 -0.263 0.000 2.852 1452 T HA 0.325 4.675 4.350 -0.000 0.000 0.281 1452 T C 0.746 175.518 174.700 0.120 0.000 0.993 1452 T CA -0.350 61.724 62.100 -0.043 0.000 0.933 1452 T CB 0.551 69.429 68.868 0.016 0.000 1.187 1452 T HN 0.799 nan 8.240 nan 0.000 0.559 1453 H N -1.223 117.816 119.070 -0.051 0.000 2.899 1453 H HA -0.126 4.430 4.556 -0.000 0.000 0.282 1453 H C 1.001 176.328 175.328 -0.002 0.000 1.198 1453 H CA 0.502 56.537 56.048 -0.022 0.000 1.140 1453 H CB -1.354 28.398 29.762 -0.017 0.000 1.317 1453 H HN 0.483 nan 8.280 nan 0.000 0.375 1454 L N 2.230 123.504 121.223 0.085 0.000 2.081 1454 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 1454 L C 2.388 179.283 176.870 0.042 0.000 1.080 1454 L CA 2.652 57.535 54.840 0.072 0.000 0.754 1454 L CB -0.303 41.800 42.059 0.074 0.000 0.893 1454 L HN 0.428 nan 8.230 nan 0.000 0.433 1455 D N -0.755 119.659 120.400 0.023 0.000 2.263 1455 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 1455 D C 1.322 177.636 176.300 0.025 0.000 0.971 1455 D CA 1.537 55.543 54.000 0.010 0.000 0.867 1455 D CB -0.480 40.313 40.800 -0.012 0.000 0.929 1455 D HN 0.423 nan 8.370 nan 0.000 0.492 1456 V N -2.577 117.369 119.914 0.053 0.000 3.006 1456 V HA 0.392 4.512 4.120 -0.000 0.000 0.357 1456 V C 0.078 176.205 176.094 0.056 0.000 1.377 1456 V CA -0.768 61.566 62.300 0.057 0.000 1.198 1456 V CB -0.087 31.784 31.823 0.079 0.000 1.216 1456 V HN -0.075 nan 8.190 nan 0.000 0.520 1457 S N 1.203 116.931 115.700 0.048 0.000 2.578 1457 S HA 0.554 5.024 4.470 -0.000 0.000 0.301 1457 S C -0.613 173.996 174.600 0.016 0.000 1.091 1457 S CA -0.578 57.645 58.200 0.039 0.000 1.032 1457 S CB 1.509 64.738 63.200 0.049 0.000 1.064 1457 S HN 0.535 nan 8.310 nan 0.000 0.508 1458 D N 1.516 121.922 120.400 0.010 0.000 2.344 1458 D HA 0.110 4.750 4.640 -0.000 0.000 0.244 1458 D C 0.931 177.218 176.300 -0.021 0.000 1.134 1458 D CA -0.141 53.857 54.000 -0.003 0.000 0.930 1458 D CB 0.687 41.487 40.800 -0.000 0.000 1.175 1458 D HN 0.584 nan 8.370 nan 0.000 0.437 1459 E N 0.322 120.504 120.200 -0.029 0.000 2.160 1459 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 1459 E C 1.720 178.291 176.600 -0.049 0.000 0.991 1459 E CA 1.202 57.573 56.400 -0.048 0.000 0.810 1459 E CB 0.010 29.686 29.700 -0.040 0.000 0.742 1459 E HN 0.440 nan 8.360 nan 0.000 0.466 1460 K N 0.421 120.805 120.400 -0.028 0.000 2.432 1460 K HA -0.122 4.198 4.320 -0.000 0.000 0.196 1460 K C 1.950 178.542 176.600 -0.012 0.000 1.038 1460 K CA 0.894 57.169 56.287 -0.019 0.000 0.986 1460 K CB 0.174 32.669 32.500 -0.009 0.000 0.782 1460 K HN -0.074 nan 8.250 nan 0.000 0.485 1461 Q N 0.739 120.533 119.800 -0.010 0.000 2.436 1461 Q HA 0.001 4.340 4.340 -0.000 0.000 0.209 1461 Q C 1.789 177.804 176.000 0.025 0.000 0.965 1461 Q CA 0.871 56.684 55.803 0.016 0.000 0.910 1461 Q CB 0.241 28.996 28.738 0.028 0.000 0.980 1461 Q HN 0.391 nan 8.270 nan 0.000 0.491 1462 R N -1.583 118.903 120.500 -0.023 0.000 2.663 1462 R HA 0.060 4.400 4.340 -0.000 0.000 0.199 1462 R C 1.034 177.246 176.300 -0.146 0.000 0.870 1462 R CA 0.189 56.233 56.100 -0.093 0.000 1.040 1462 R CB 0.155 30.350 30.300 -0.175 0.000 1.524 1462 R HN -0.028 nan 8.270 nan 0.000 0.643 1463 K N 1.725 122.065 120.400 -0.099 0.000 2.034 1463 K HA -0.106 4.213 4.320 -0.000 0.000 0.214 1463 K C 1.985 178.587 176.600 0.004 0.000 1.051 1463 K CA 2.017 58.281 56.287 -0.038 0.000 0.931 1463 K CB -0.760 31.721 32.500 -0.032 0.000 0.715 1463 K HN 0.285 nan 8.250 nan 0.000 0.446 1464 A N 1.534 124.360 122.820 0.010 0.000 1.902 1464 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 1464 A C 1.777 179.387 177.584 0.044 0.000 1.181 1464 A CA 1.206 53.257 52.037 0.024 0.000 0.623 1464 A CB -0.828 18.186 19.000 0.023 0.000 0.818 1464 A HN 0.395 nan 8.150 nan 0.000 0.443 1468 K N 1.944 122.335 120.400 -0.015 0.000 2.032 1468 K HA 0.083 4.403 4.320 -0.000 0.000 0.209 1468 K C 1.786 178.337 176.600 -0.082 0.000 1.048 1468 K CA 1.918 58.183 56.287 -0.038 0.000 0.927 1468 K CB -0.345 32.133 32.500 -0.037 0.000 0.712 1468 K HN 0.421 nan 8.250 nan 0.000 0.441 1469 I N -0.014 120.481 120.570 -0.124 0.000 2.163 1469 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 1469 I C 2.352 178.338 176.117 -0.219 0.000 1.085 1469 I CA 1.599 62.761 61.300 -0.230 0.000 1.347 1469 I CB -0.467 37.307 38.000 -0.376 0.000 1.044 1469 I HN 0.292 nan 8.210 nan 0.000 0.408 1470 T N 0.162 114.605 114.554 -0.186 0.000 2.788 1470 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 1470 T C 1.829 176.488 174.700 -0.068 0.000 1.044 1470 T CA 1.500 63.520 62.100 -0.134 0.000 1.139 1470 T CB 0.010 68.839 68.868 -0.065 0.000 0.867 1470 T HN 0.277 nan 8.240 nan 0.000 0.454 1471 K N -0.198 120.174 120.400 -0.047 0.000 2.354 1471 K HA 0.161 4.481 4.320 -0.000 0.000 0.194 1471 K C 1.690 178.287 176.600 -0.006 0.000 1.045 1471 K CA 0.448 56.724 56.287 -0.019 0.000 1.026 1471 K CB 0.495 32.989 32.500 -0.010 0.000 0.866 1471 K HN 0.358 nan 8.250 nan 0.000 0.530 1472 E N -0.297 119.897 120.200 -0.011 0.000 2.541 1472 E HA 0.136 4.486 4.350 -0.000 0.000 0.219 1472 E C 1.135 177.789 176.600 0.090 0.000 0.922 1472 E CA 0.154 56.573 56.400 0.032 0.000 1.095 1472 E CB 0.745 30.460 29.700 0.024 0.000 1.112 1472 E HN 0.093 nan 8.360 nan 0.000 0.516 1473 L N -0.243 120.987 121.223 0.012 0.000 2.854 1473 L HA 0.144 4.484 4.340 -0.000 0.000 0.249 1473 L C 1.721 178.596 176.870 0.008 0.000 1.091 1473 L CA -0.069 54.766 54.840 -0.008 0.000 0.935 1473 L CB 0.204 42.120 42.059 -0.239 0.000 1.367 1473 L HN 0.057 nan 8.230 nan 0.000 0.524 1474 L N 0.414 121.615 121.223 -0.038 0.000 2.005 1474 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 1474 L C 0.835 177.708 176.870 0.005 0.000 1.072 1474 L CA 1.813 56.622 54.840 -0.052 0.000 0.744 1474 L CB -0.356 41.653 42.059 -0.083 0.000 0.895 1474 L HN 0.240 nan 8.230 nan 0.000 0.433 1475 N N 0.811 119.524 118.700 0.023 0.000 2.841 1475 N HA 0.181 4.921 4.740 -0.000 0.000 0.257 1475 N C -1.057 174.473 175.510 0.033 0.000 1.396 1475 N CA -0.036 53.031 53.050 0.028 0.000 0.823 1475 N CB 0.744 39.241 38.487 0.017 0.000 1.162 1475 N HN 0.198 nan 8.380 nan 0.000 0.503 1476 K N 1.769 122.203 120.400 0.056 0.000 2.578 1476 K HA 0.377 4.697 4.320 -0.000 0.000 0.250 1476 K C -0.161 176.418 176.600 -0.035 0.000 0.955 1476 K CA -0.679 55.613 56.287 0.007 0.000 0.825 1476 K CB 2.442 34.941 32.500 -0.001 0.000 1.151 1476 K HN 0.130 nan 8.250 nan 0.000 0.432 1477 R N 0.168 120.636 120.500 -0.054 0.000 2.679 1477 R HA 0.078 4.417 4.340 -0.000 0.000 0.268 1477 R C 0.975 177.187 176.300 -0.147 0.000 1.044 1477 R CA 0.153 56.217 56.100 -0.060 0.000 1.105 1477 R CB 0.245 30.522 30.300 -0.039 0.000 0.989 1477 R HN 0.718 nan 8.270 nan 0.000 0.447 1478 G N 3.011 111.739 108.800 -0.121 0.000 2.915 1478 G HA2 0.248 4.208 3.960 -0.000 0.000 0.298 1478 G HA3 0.248 4.208 3.960 -0.000 0.000 0.298 1478 G C -0.694 174.150 174.900 -0.093 0.000 0.837 1478 G CA -0.343 44.723 45.100 -0.057 0.000 1.752 1478 G HN 0.225 nan 8.290 nan 0.000 0.526 1479 F N 1.844 121.738 119.950 -0.092 0.000 2.375 1479 F HA 0.500 5.027 4.527 -0.000 0.000 0.317 1479 F C -1.227 174.514 175.800 -0.099 0.000 1.124 1479 F CA -2.623 55.273 58.000 -0.174 0.000 1.050 1479 F CB 1.157 40.024 39.000 -0.222 0.000 1.314 1479 F HN 0.210 nan 8.300 nan 0.000 0.511 1480 P HA 0.228 nan 4.420 nan 0.000 0.297 1480 P C -1.418 175.899 177.300 0.028 0.000 1.303 1480 P CA -0.484 62.633 63.100 0.028 0.000 0.753 1480 P CB 0.300 31.967 31.700 -0.055 0.000 1.281 1481 A N 0.637 123.468 122.820 0.018 0.000 2.539 1481 A HA 0.315 4.635 4.320 -0.000 0.000 0.306 1481 A C 0.400 177.985 177.584 0.001 0.000 1.392 1481 A CA -0.366 51.684 52.037 0.022 0.000 1.060 1481 A CB -1.652 17.370 19.000 0.038 0.000 1.134 1481 A HN 0.352 nan 8.150 nan 0.000 0.542 1482 I N 3.641 124.207 120.570 -0.007 0.000 2.347 1482 I HA 0.117 4.287 4.170 -0.000 0.000 0.294 1482 I C 1.298 177.423 176.117 0.012 0.000 1.090 1482 I CA -0.347 60.940 61.300 -0.020 0.000 1.314 1482 I CB 0.672 38.633 38.000 -0.064 0.000 1.423 1482 I HN 0.630 nan 8.210 nan 0.000 0.503 1483 R N 2.746 123.260 120.500 0.024 0.000 2.090 1483 R HA 0.201 4.541 4.340 -0.000 0.000 0.219 1483 R C 0.231 176.567 176.300 0.060 0.000 1.100 1483 R CA 0.705 56.828 56.100 0.040 0.000 0.991 1483 R CB -0.237 30.083 30.300 0.033 0.000 0.893 1483 R HN 0.556 nan 8.270 nan 0.000 0.443 1484 D N -1.796 118.650 120.400 0.077 0.000 2.643 1484 D HA 0.256 4.895 4.640 -0.000 0.000 0.283 1484 D C -1.493 174.879 176.300 0.121 0.000 1.242 1484 D CA -0.652 53.389 54.000 0.069 0.000 0.863 1484 D CB 1.489 42.295 40.800 0.010 0.000 1.382 1484 D HN -0.069 nan 8.370 nan 0.000 0.444 1485 Y N -1.190 118.934 120.300 -0.293 0.000 2.534 1485 Y HA 0.773 5.323 4.550 -0.000 0.000 0.345 1485 Y C -1.321 174.186 175.900 -0.655 0.000 1.031 1485 Y CA -0.840 57.059 58.100 -0.335 0.000 1.022 1485 Y CB 1.443 39.757 38.460 -0.243 0.000 1.292 1485 Y HN 0.302 nan 8.280 nan 0.000 0.459 1486 H N 1.991 120.782 119.070 -0.465 0.000 2.980 1486 H HA 0.666 5.222 4.556 -0.000 0.000 0.367 1486 H C -1.957 172.921 175.328 -0.749 0.000 1.206 1486 H CA -1.109 54.656 56.048 -0.472 0.000 1.126 1486 H CB 2.197 31.820 29.762 -0.232 0.000 1.838 1486 H HN 0.643 nan 8.280 nan 0.000 0.552 1487 F N 1.249 121.239 119.950 0.066 0.000 2.536 1487 F HA 0.537 5.064 4.527 -0.000 0.000 0.322 1487 F C -0.563 175.234 175.800 -0.006 0.000 1.144 1487 F CA -0.939 57.068 58.000 0.012 0.000 0.924 1487 F CB 1.722 40.733 39.000 0.018 0.000 1.181 1487 F HN 0.382 nan 8.300 nan 0.000 0.438 1488 V N 0.006 119.981 119.914 0.102 0.000 3.049 1488 V HA 0.622 4.741 4.120 -0.000 0.000 0.309 1488 V C -1.131 174.961 176.094 -0.003 0.000 1.148 1488 V CA -0.902 61.415 62.300 0.029 0.000 0.990 1488 V CB 2.040 33.843 31.823 -0.033 0.000 1.039 1488 V HN 0.693 nan 8.190 nan 0.000 0.430 1489 N N 2.516 121.203 118.700 -0.022 0.000 2.415 1489 N HA 0.455 5.195 4.740 -0.000 0.000 0.246 1489 N C 0.793 176.252 175.510 -0.085 0.000 1.078 1489 N CA 0.251 53.264 53.050 -0.063 0.000 0.942 1489 N CB 1.573 40.031 38.487 -0.049 0.000 1.140 1489 N HN 1.081 nan 8.380 nan 0.000 0.501 1490 A N 2.538 125.283 122.820 -0.125 0.000 2.239 1490 A HA -0.039 4.281 4.320 -0.000 0.000 0.209 1490 A C 1.549 179.069 177.584 -0.106 0.000 1.171 1490 A CA 1.230 53.198 52.037 -0.116 0.000 0.768 1490 A CB -0.530 18.392 19.000 -0.129 0.000 0.790 1490 A HN 0.752 nan 8.150 nan 0.000 0.478 1491 T N -2.102 112.388 114.554 -0.106 0.000 3.040 1491 T HA 0.234 4.584 4.350 -0.000 0.000 0.250 1491 T C 0.326 174.987 174.700 -0.065 0.000 1.058 1491 T CA 0.283 62.330 62.100 -0.088 0.000 0.988 1491 T CB -0.248 68.563 68.868 -0.095 0.000 0.993 1491 T HN 0.706 nan 8.240 nan 0.000 0.519 1492 E N 0.200 120.364 120.200 -0.060 0.000 2.393 1492 E HA 0.602 4.951 4.350 -0.000 0.000 0.273 1492 E C -1.241 175.333 176.600 -0.044 0.000 0.918 1492 E CA -1.135 55.237 56.400 -0.046 0.000 0.773 1492 E CB 1.189 30.865 29.700 -0.040 0.000 1.275 1492 E HN -0.053 nan 8.360 nan 0.000 0.451 1493 E N 0.993 121.171 120.200 -0.037 0.000 2.392 1493 E HA 0.308 4.658 4.350 -0.000 0.000 0.264 1493 E C -1.169 175.414 176.600 -0.029 0.000 1.024 1493 E CA 0.337 56.716 56.400 -0.034 0.000 0.903 1493 E CB 0.837 30.519 29.700 -0.030 0.000 0.963 1493 E HN 0.638 nan 8.360 nan 0.000 0.432 1494 S N 2.387 118.070 115.700 -0.028 0.000 2.587 1494 S HA 0.267 4.737 4.470 -0.000 0.000 0.269 1494 S C 0.052 174.642 174.600 -0.017 0.000 1.154 1494 S CA -0.781 57.407 58.200 -0.020 0.000 0.824 1494 S CB 0.956 64.146 63.200 -0.016 0.000 1.118 1494 S HN 0.366 nan 8.310 nan 0.000 0.462 1495 D N 1.311 121.706 120.400 -0.009 0.000 2.133 1495 D HA -0.075 4.565 4.640 -0.000 0.000 0.195 1495 D C 2.171 178.471 176.300 0.000 0.000 0.997 1495 D CA 2.068 56.065 54.000 -0.005 0.000 0.840 1495 D CB -0.614 40.186 40.800 0.001 0.000 0.947 1495 D HN 0.725 nan 8.370 nan 0.000 0.452 1496 A N 0.445 123.270 122.820 0.008 0.000 1.898 1496 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 1496 A C 2.202 179.779 177.584 -0.011 0.000 1.181 1496 A CA 0.874 52.927 52.037 0.027 0.000 0.620 1496 A CB -0.650 18.380 19.000 0.050 0.000 0.819 1496 A HN 0.239 nan 8.150 nan 0.000 0.442 1497 L N -0.357 120.844 121.223 -0.038 0.000 2.093 1497 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 1497 L C 2.708 179.525 176.870 -0.089 0.000 1.085 1497 L CA 1.926 56.719 54.840 -0.077 0.000 0.755 1497 L CB -0.573 41.446 42.059 -0.066 0.000 0.904 1497 L HN 0.343 nan 8.230 nan 0.000 0.435 1498 A N -0.770 122.016 122.820 -0.057 0.000 1.933 1498 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 1498 A C 2.330 179.882 177.584 -0.053 0.000 1.175 1498 A CA 1.938 53.944 52.037 -0.051 0.000 0.628 1498 A CB -0.466 18.515 19.000 -0.031 0.000 0.814 1498 A HN 0.469 nan 8.150 nan 0.000 0.444 1499 K N -0.910 119.467 120.400 -0.038 0.000 2.026 1499 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 1499 K C 1.920 178.459 176.600 -0.102 0.000 1.048 1499 K CA 1.368 57.648 56.287 -0.011 0.000 0.929 1499 K CB -0.378 32.163 32.500 0.068 0.000 0.713 1499 K HN 0.394 nan 8.250 nan 0.000 0.439 1500 L N 1.624 122.660 121.223 -0.312 0.000 2.013 1500 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 1500 L C 2.267 178.956 176.870 -0.302 0.000 1.073 1500 L CA 1.738 56.200 54.840 -0.630 0.000 0.753 1500 L CB -0.415 41.275 42.059 -0.614 0.000 0.890 1500 L HN 0.062 nan 8.230 nan 0.000 0.432 1501 R N -0.678 119.712 120.500 -0.184 0.000 2.096 1501 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 1501 R C 2.343 178.594 176.300 -0.081 0.000 1.139 1501 R CA 1.581 57.613 56.100 -0.115 0.000 0.952 1501 R CB -0.151 30.098 30.300 -0.084 0.000 0.854 1501 R HN 0.260 nan 8.270 nan 0.000 0.436 1502 K N -0.337 120.025 120.400 -0.064 0.000 2.063 1502 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 1502 K C 2.025 178.613 176.600 -0.020 0.000 1.048 1502 K CA 1.942 58.210 56.287 -0.032 0.000 0.928 1502 K CB -0.511 31.981 32.500 -0.015 0.000 0.713 1502 K HN 0.263 nan 8.250 nan 0.000 0.442 1503 T N 1.761 116.299 114.554 -0.026 0.000 2.788 1503 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 1503 T C 2.027 176.722 174.700 -0.009 0.000 1.044 1503 T CA 1.073 63.182 62.100 0.014 0.000 1.139 1503 T CB -0.130 68.791 68.868 0.088 0.000 0.867 1503 T HN 0.151 nan 8.240 nan 0.000 0.454 1504 I N 0.253 120.794 120.570 -0.049 0.000 2.315 1504 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 1504 I C 2.114 178.217 176.117 -0.023 0.000 1.117 1504 I CA 1.091 62.363 61.300 -0.047 0.000 1.404 1504 I CB -0.323 37.633 38.000 -0.073 0.000 1.071 1504 I HN 0.216 nan 8.210 nan 0.000 0.419 1505 I N 0.636 121.194 120.570 -0.019 0.000 2.133 1505 I HA -0.296 3.874 4.170 -0.000 0.000 0.238 1505 I C 2.270 178.395 176.117 0.014 0.000 1.074 1505 I CA 1.323 62.620 61.300 -0.003 0.000 1.342 1505 I CB -0.578 37.418 38.000 -0.007 0.000 1.053 1505 I HN 0.242 nan 8.210 nan 0.000 0.404 1506 N N 0.844 119.553 118.700 0.015 0.000 2.037 1506 N HA -0.220 4.520 4.740 -0.000 0.000 0.196 1506 N C 1.732 177.267 175.510 0.043 0.000 1.034 1506 N CA 1.516 54.583 53.050 0.028 0.000 0.861 1506 N CB -0.427 38.077 38.487 0.028 0.000 1.039 1506 N HN 0.374 nan 8.380 nan 0.000 0.427 1507 E N 0.295 120.518 120.200 0.037 0.000 2.152 1507 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 1507 E C 1.960 178.609 176.600 0.082 0.000 0.983 1507 E CA 0.404 56.833 56.400 0.048 0.000 0.818 1507 E CB -0.236 29.470 29.700 0.011 0.000 0.758 1507 E HN 0.266 nan 8.360 nan 0.000 0.467 1508 S N 1.014 116.753 115.700 0.065 0.000 2.355 1508 S HA -0.088 4.382 4.470 -0.000 0.000 0.222 1508 S C 1.898 176.582 174.600 0.140 0.000 1.031 1508 S CA 0.542 58.806 58.200 0.106 0.000 0.993 1508 S CB -0.076 63.157 63.200 0.055 0.000 0.859 1508 S HN 0.083 nan 8.310 nan 0.000 0.453 1509 L N 2.873 124.149 121.223 0.088 0.000 2.083 1509 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 1509 L C 2.191 179.112 176.870 0.085 0.000 1.083 1509 L CA 1.403 56.286 54.840 0.072 0.000 0.752 1509 L CB -1.220 40.866 42.059 0.046 0.000 0.899 1509 L HN 0.378 nan 8.230 nan 0.000 0.433 1510 N N -0.807 117.955 118.700 0.103 0.000 2.244 1510 N HA -0.244 4.496 4.740 -0.000 0.000 0.183 1510 N C 2.041 177.653 175.510 0.170 0.000 1.016 1510 N CA 0.908 54.026 53.050 0.113 0.000 0.866 1510 N CB -0.036 38.513 38.487 0.104 0.000 0.980 1510 N HN 0.248 nan 8.380 nan 0.000 0.430 1511 F N 2.004 121.969 119.950 0.026 0.000 2.186 1511 F HA 0.083 4.610 4.527 -0.000 0.000 0.299 1511 F C 1.166 176.985 175.800 0.031 0.000 1.090 1511 F CA 0.719 58.737 58.000 0.030 0.000 1.307 1511 F CB -0.248 38.769 39.000 0.027 0.000 1.019 1511 F HN -0.155 nan 8.300 nan 0.000 0.489 1512 K N 0.000 120.415 120.400 0.026 0.000 2.780 1512 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1512 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 1512 K CB 0.000 32.507 32.500 0.011 0.000 1.064 1512 K HN 0.000 nan 8.250 nan 0.000 0.543