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_A DATA FIRST_RESID 1336 DATA SEQUENCE KLXIVGNTGS GKTTLLQQLX KXXXXXXXXX XXTVGIDVKD WPIXXXXXXX DATA SEQUENCE XXLVLNVWDF AGREEFYSTH PHFXTQRALY LAVYDLSKGQ AEVDAXKPWL DATA SEQUENCE FNIKARASSS PVILVGTHLD VSDEKQRKAC XSKITKELLN KRGFPAIRDY DATA SEQUENCE HFVNATEESD ALAKLRKTII NESLNF 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 0.000 176.685 176.600 0.142 0.000 0.988 1336 K CA 0.000 56.363 56.287 0.127 0.000 0.838 1336 K CB 0.000 32.508 32.500 0.014 0.000 1.064 1340 V N 1.967 121.944 119.914 0.106 0.000 3.001 1340 V HA 1.166 5.286 4.120 -0.000 0.000 0.314 1340 V C 0.129 176.210 176.094 -0.022 0.000 1.099 1340 V CA 0.003 62.300 62.300 -0.006 0.000 0.989 1340 V CB 1.938 33.568 31.823 -0.321 0.000 1.040 1340 V HN 1.582 nan 8.190 nan 0.000 0.434 1341 G N 1.371 110.153 108.800 -0.030 0.000 2.369 1341 G HA2 0.158 4.118 3.960 -0.000 0.000 0.293 1341 G HA3 0.158 4.118 3.960 -0.000 0.000 0.293 1341 G C -1.644 173.262 174.900 0.011 0.000 1.301 1341 G CA -0.805 44.283 45.100 -0.019 0.000 0.913 1341 G HN 0.927 nan 8.290 nan 0.000 0.540 1342 N N -0.069 118.637 118.700 0.011 0.000 2.463 1342 N HA 0.508 5.247 4.740 -0.000 0.000 0.270 1342 N C 0.349 175.878 175.510 0.032 0.000 1.205 1342 N CA -0.004 53.060 53.050 0.022 0.000 0.974 1342 N CB 0.726 39.220 38.487 0.012 0.000 1.197 1342 N HN 0.580 nan 8.380 nan 0.000 0.504 1343 T N 0.259 114.835 114.554 0.037 0.000 2.928 1343 T HA 0.298 4.648 4.350 -0.000 0.000 0.305 1343 T C 1.293 176.007 174.700 0.023 0.000 1.035 1343 T CA 0.901 63.023 62.100 0.036 0.000 1.145 1343 T CB 0.235 69.124 68.868 0.036 0.000 0.963 1343 T HN 0.721 nan 8.240 nan 0.000 0.545 1344 G N 2.085 110.897 108.800 0.020 0.000 2.159 1344 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.256 1344 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.256 1344 G C 1.097 176.003 174.900 0.010 0.000 0.977 1344 G CA 0.660 45.768 45.100 0.012 0.000 0.652 1344 G HN 1.014 nan 8.290 nan 0.000 0.531 1345 S N -0.661 115.047 115.700 0.014 0.000 2.522 1345 S HA 0.410 4.880 4.470 -0.000 0.000 0.227 1345 S C 2.031 176.636 174.600 0.009 0.000 0.986 1345 S CA 1.352 59.558 58.200 0.011 0.000 0.929 1345 S CB 0.256 63.464 63.200 0.012 0.000 0.769 1345 S HN 2.355 nan 8.310 nan 0.000 0.529 1346 G N 1.034 109.839 108.800 0.008 0.000 2.143 1346 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.175 1346 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.175 1346 G C 0.604 175.506 174.900 0.002 0.000 1.004 1346 G CA 0.167 45.268 45.100 0.002 0.000 0.671 1346 G HN 0.455 nan 8.290 nan 0.000 0.512 1347 K N -0.324 120.084 120.400 0.013 0.000 2.026 1347 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 1347 K C 2.566 179.165 176.600 -0.002 0.000 1.048 1347 K CA 1.882 58.180 56.287 0.019 0.000 0.929 1347 K CB -0.234 32.295 32.500 0.048 0.000 0.713 1347 K HN 0.313 nan 8.250 nan 0.000 0.439 1348 T N 0.551 115.100 114.554 -0.009 0.000 2.821 1348 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 1348 T C 1.904 176.575 174.700 -0.049 0.000 1.046 1348 T CA 1.558 63.639 62.100 -0.032 0.000 1.139 1348 T CB -0.255 68.597 68.868 -0.028 0.000 0.871 1348 T HN 0.253 nan 8.240 nan 0.000 0.454 1349 T N 2.464 116.996 114.554 -0.036 0.000 2.708 1349 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 1349 T C 1.898 176.567 174.700 -0.052 0.000 1.037 1349 T CA 0.883 62.959 62.100 -0.041 0.000 1.146 1349 T CB -0.445 68.408 68.868 -0.026 0.000 0.865 1349 T HN 0.136 nan 8.240 nan 0.000 0.435 1350 L N 1.105 122.302 121.223 -0.043 0.000 2.017 1350 L HA 0.037 4.376 4.340 -0.000 0.000 0.208 1350 L C 2.194 179.006 176.870 -0.096 0.000 1.073 1350 L CA 1.502 56.313 54.840 -0.048 0.000 0.745 1350 L CB -0.914 41.132 42.059 -0.021 0.000 0.894 1350 L HN 0.164 nan 8.230 nan 0.000 0.432 1351 L N -0.353 120.800 121.223 -0.116 0.000 2.012 1351 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 1351 L C 2.555 179.261 176.870 -0.274 0.000 1.073 1351 L CA 1.850 56.562 54.840 -0.214 0.000 0.748 1351 L CB -0.892 41.069 42.059 -0.163 0.000 0.891 1351 L HN 0.432 nan 8.230 nan 0.000 0.431 1352 Q N -0.853 118.838 119.800 -0.182 0.000 2.096 1352 Q HA -0.284 4.055 4.340 -0.000 0.000 0.204 1352 Q C 2.306 178.210 176.000 -0.160 0.000 0.982 1352 Q CA 1.886 57.589 55.803 -0.165 0.000 0.850 1352 Q CB -0.454 28.221 28.738 -0.105 0.000 0.901 1352 Q HN 0.568 nan 8.270 nan 0.000 0.422 1353 Q N 0.447 120.171 119.800 -0.126 0.000 2.084 1353 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 1353 Q C 0.956 176.891 176.000 -0.109 0.000 0.978 1353 Q CA 0.635 56.380 55.803 -0.095 0.000 0.844 1353 Q CB -0.155 28.548 28.738 -0.058 0.000 0.898 1353 Q HN 0.264 nan 8.270 nan 0.000 0.426 1369 V N 2.821 122.722 119.914 -0.021 0.000 2.599 1369 V HA 0.459 4.579 4.120 -0.000 0.000 0.300 1369 V C 1.762 177.850 176.094 -0.011 0.000 1.034 1369 V CA 1.544 63.827 62.300 -0.029 0.000 1.115 1369 V CB 0.542 32.331 31.823 -0.056 0.000 0.934 1369 V HN 1.289 nan 8.190 nan 0.000 0.485 1370 G N 6.874 115.677 108.800 0.005 0.000 2.446 1370 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.217 1370 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.217 1370 G C 0.559 175.483 174.900 0.040 0.000 1.168 1370 G CA 0.783 45.912 45.100 0.048 0.000 0.771 1370 G HN 0.654 nan 8.290 nan 0.000 0.551 1371 I N 0.153 120.696 120.570 -0.045 0.000 2.512 1371 I HA 0.282 4.452 4.170 -0.000 0.000 0.287 1371 I C -1.883 174.094 176.117 -0.233 0.000 1.069 1371 I CA -0.823 60.372 61.300 -0.174 0.000 1.056 1371 I CB 2.489 40.392 38.000 -0.162 0.000 1.229 1371 I HN -0.131 nan 8.210 nan 0.000 0.429 1372 D N 5.701 125.940 120.400 -0.269 0.000 2.308 1372 D HA 0.520 5.159 4.640 -0.000 0.000 0.242 1372 D C -1.138 174.941 176.300 -0.369 0.000 1.059 1372 D CA -0.212 53.635 54.000 -0.256 0.000 0.830 1372 D CB 2.232 42.934 40.800 -0.163 0.000 1.161 1372 D HN 0.103 nan 8.370 nan 0.000 0.494 1373 V N 4.715 124.369 119.914 -0.433 0.000 2.378 1373 V HA 0.460 4.580 4.120 -0.000 0.000 0.288 1373 V C 0.071 175.978 176.094 -0.312 0.000 1.016 1373 V CA -0.648 61.301 62.300 -0.585 0.000 0.840 1373 V CB 1.265 32.527 31.823 -0.935 0.000 0.994 1373 V HN 0.414 nan 8.190 nan 0.000 0.431 1374 K N 2.438 122.723 120.400 -0.191 0.000 2.435 1374 K HA 0.567 4.887 4.320 -0.000 0.000 0.251 1374 K C -1.447 175.166 176.600 0.021 0.000 0.954 1374 K CA -0.990 55.252 56.287 -0.075 0.000 0.820 1374 K CB 2.377 34.842 32.500 -0.059 0.000 1.292 1374 K HN 0.522 nan 8.250 nan 0.000 0.436 1375 D N 0.937 121.370 120.400 0.056 0.000 2.177 1375 D HA 0.167 4.806 4.640 -0.000 0.000 0.247 1375 D C -1.125 175.307 176.300 0.219 0.000 1.063 1375 D CA -0.097 53.979 54.000 0.126 0.000 0.867 1375 D CB 0.944 41.799 40.800 0.091 0.000 1.168 1375 D HN 0.322 nan 8.370 nan 0.000 0.445 1376 W N 6.068 127.383 121.300 0.025 0.000 2.391 1376 W HA 0.363 5.023 4.660 -0.000 0.000 0.312 1376 W C -2.704 173.830 176.519 0.024 0.000 1.003 1376 W CA -2.978 54.380 57.345 0.023 0.000 1.375 1376 W CB 1.002 30.480 29.460 0.029 0.000 1.253 1376 W HN 0.122 nan 8.180 nan 0.000 0.416 1377 P HA 0.354 nan 4.420 nan 0.000 0.287 1377 P C -0.503 176.772 177.300 -0.043 0.000 1.307 1377 P CA 0.297 63.421 63.100 0.041 0.000 0.777 1377 P CB 1.400 33.145 31.700 0.076 0.000 0.883 1389 V N 5.915 125.795 119.914 -0.057 0.000 2.384 1389 V HA 0.535 4.655 4.120 -0.000 0.000 0.287 1389 V C -0.011 176.079 176.094 -0.007 0.000 1.020 1389 V CA -0.425 61.856 62.300 -0.031 0.000 0.850 1389 V CB 1.594 33.427 31.823 0.017 0.000 0.987 1389 V HN 0.633 nan 8.190 nan 0.000 0.436 1390 L N 4.407 125.633 121.223 0.004 0.000 2.295 1390 L HA 0.484 4.824 4.340 -0.000 0.000 0.285 1390 L C 0.533 177.511 176.870 0.180 0.000 1.035 1390 L CA -0.234 54.652 54.840 0.076 0.000 0.806 1390 L CB 1.237 43.327 42.059 0.051 0.000 1.214 1390 L HN 0.639 nan 8.230 nan 0.000 0.426 1391 N N 2.603 121.423 118.700 0.200 0.000 2.415 1391 N HA 0.226 4.965 4.740 -0.000 0.000 0.246 1391 N C -1.091 174.641 175.510 0.370 0.000 1.078 1391 N CA -0.440 52.767 53.050 0.262 0.000 0.942 1391 N CB 0.970 39.644 38.487 0.312 0.000 1.140 1391 N HN 0.249 nan 8.380 nan 0.000 0.501 1392 V N 3.817 123.904 119.914 0.288 0.000 2.439 1392 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 1392 V C -0.623 175.607 176.094 0.227 0.000 1.039 1392 V CA -0.563 61.920 62.300 0.305 0.000 0.913 1392 V CB 0.680 32.639 31.823 0.227 0.000 0.983 1392 V HN 0.599 nan 8.190 nan 0.000 0.460 1393 W N 2.753 124.073 121.300 0.033 0.000 2.318 1393 W HA 0.486 5.145 4.660 -0.001 0.000 0.315 1393 W C -0.213 176.206 176.519 -0.167 0.000 1.033 1393 W CA -0.891 56.383 57.345 -0.119 0.000 1.275 1393 W CB 1.150 30.556 29.460 -0.090 0.000 1.250 1393 W HN 0.550 nan 8.180 nan 0.000 0.421 1394 D N 3.241 123.576 120.400 -0.109 0.000 2.412 1394 D HA 0.297 4.937 4.640 -0.000 0.000 0.224 1394 D C -1.107 175.127 176.300 -0.111 0.000 1.093 1394 D CA -0.417 53.561 54.000 -0.037 0.000 0.850 1394 D CB 0.241 41.016 40.800 -0.041 0.000 1.046 1394 D HN -0.017 nan 8.370 nan 0.000 0.507 1395 F N 2.105 122.153 119.950 0.163 0.000 2.394 1395 F HA 0.451 4.977 4.527 -0.000 0.000 0.340 1395 F C 1.559 177.422 175.800 0.106 0.000 1.105 1395 F CA -0.742 57.362 58.000 0.173 0.000 1.124 1395 F CB 1.718 40.865 39.000 0.246 0.000 1.145 1395 F HN 0.495 nan 8.300 nan 0.000 0.505 1396 A N 2.535 125.507 122.820 0.254 0.000 1.929 1396 A HA 0.424 4.744 4.320 -0.000 0.000 0.216 1396 A C 1.170 178.849 177.584 0.158 0.000 1.176 1396 A CA 1.484 53.615 52.037 0.156 0.000 0.628 1396 A CB -0.671 18.393 19.000 0.108 0.000 0.816 1396 A HN 0.927 nan 8.150 nan 0.000 0.444 1397 G N -2.609 106.315 108.800 0.205 0.000 2.490 1397 G HA2 0.381 4.341 3.960 -0.000 0.000 0.308 1397 G HA3 0.381 4.341 3.960 -0.000 0.000 0.308 1397 G C 0.313 175.314 174.900 0.168 0.000 1.286 1397 G CA 0.088 45.274 45.100 0.144 0.000 0.825 1397 G HN 0.091 nan 8.290 nan 0.000 0.479 1398 R N 0.011 120.580 120.500 0.114 0.000 2.073 1398 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 1398 R C 2.249 178.667 176.300 0.196 0.000 1.134 1398 R CA 2.201 58.380 56.100 0.131 0.000 0.952 1398 R CB -0.368 29.969 30.300 0.061 0.000 0.850 1398 R HN 0.704 nan 8.270 nan 0.000 0.433 1399 E N 0.029 120.316 120.200 0.145 0.000 2.097 1399 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 1399 E C 1.901 178.648 176.600 0.245 0.000 1.000 1399 E CA 1.857 58.357 56.400 0.166 0.000 0.804 1399 E CB -0.011 29.747 29.700 0.097 0.000 0.740 1399 E HN 0.418 nan 8.360 nan 0.000 0.454 1400 E N 0.161 120.521 120.200 0.266 0.000 2.072 1400 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 1400 E C 1.637 178.511 176.600 0.457 0.000 0.985 1400 E CA 0.634 57.248 56.400 0.356 0.000 0.801 1400 E CB -0.261 29.680 29.700 0.402 0.000 0.750 1400 E HN 0.190 nan 8.360 nan 0.000 0.452 1401 F N 0.043 120.078 119.950 0.142 0.000 2.134 1401 F HA -0.234 4.292 4.527 -0.000 0.000 0.299 1401 F C 2.150 177.977 175.800 0.045 0.000 1.097 1401 F CA 1.291 59.126 58.000 -0.275 0.000 1.264 1401 F CB -0.435 38.302 39.000 -0.439 0.000 1.001 1401 F HN 0.098 nan 8.300 nan 0.000 0.479 1402 Y N 0.917 121.247 120.300 0.050 0.000 2.274 1402 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 1402 Y C 2.663 178.657 175.900 0.156 0.000 1.145 1402 Y CA 1.529 59.675 58.100 0.078 0.000 1.203 1402 Y CB -0.840 37.705 38.460 0.142 0.000 0.984 1402 Y HN 0.169 nan 8.280 nan 0.000 0.533 1403 S N -1.578 114.174 115.700 0.087 0.000 2.515 1403 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 1403 S C 1.656 176.326 174.600 0.116 0.000 0.987 1403 S CA 1.039 59.231 58.200 -0.013 0.000 0.936 1403 S CB -1.186 62.026 63.200 0.019 0.000 0.766 1403 S HN 0.596 nan 8.310 nan 0.000 0.528 1404 T N -1.835 112.755 114.554 0.059 0.000 3.129 1404 T HA 0.114 4.464 4.350 -0.000 0.000 0.251 1404 T C 0.658 175.308 174.700 -0.083 0.000 1.117 1404 T CA -0.406 61.704 62.100 0.017 0.000 1.034 1404 T CB -0.732 68.147 68.868 0.019 0.000 0.968 1404 T HN 0.563 nan 8.240 nan 0.000 0.526 1405 H N 3.158 122.138 119.070 -0.150 0.000 3.094 1405 H HA 0.056 4.612 4.556 -0.000 0.000 0.320 1405 H C -1.601 173.626 175.328 -0.169 0.000 1.000 1405 H CA -1.206 54.713 56.048 -0.215 0.000 1.413 1405 H CB 1.201 30.774 29.762 -0.314 0.000 1.405 1405 H HN 0.006 nan 8.280 nan 0.000 0.586 1406 P HA -0.234 nan 4.420 nan 0.000 0.218 1406 P C 1.625 178.930 177.300 0.009 0.000 1.152 1406 P CA 1.504 64.536 63.100 -0.113 0.000 0.857 1406 P CB -0.164 31.429 31.700 -0.178 0.000 0.787 1407 H N -0.958 118.140 119.070 0.048 0.000 2.289 1407 H HA -0.128 4.428 4.556 -0.000 0.000 0.296 1407 H C 0.692 175.885 175.328 -0.225 0.000 1.091 1407 H CA 1.051 56.991 56.048 -0.180 0.000 1.274 1407 H CB -0.588 28.901 29.762 -0.455 0.000 1.364 1407 H HN -0.017 nan 8.280 nan 0.000 0.490 1411 Q N 0.808 120.546 119.800 -0.104 0.000 2.394 1411 Q HA 0.387 4.727 4.340 -0.000 0.000 0.218 1411 Q C 1.355 177.321 176.000 -0.057 0.000 0.907 1411 Q CA 0.451 56.181 55.803 -0.122 0.000 0.919 1411 Q CB 0.260 28.784 28.738 -0.357 0.000 1.051 1411 Q HN 0.390 nan 8.270 nan 0.000 0.538 1412 R N 0.754 121.203 120.500 -0.084 0.000 3.534 1412 R HA 0.512 4.852 4.340 -0.000 0.000 0.312 1412 R C -0.909 175.331 176.300 -0.099 0.000 1.419 1412 R CA -0.123 55.950 56.100 -0.043 0.000 1.262 1412 R CB 0.418 30.741 30.300 0.037 0.000 1.437 1412 R HN -0.025 nan 8.270 nan 0.000 0.627 1413 A N 1.129 123.907 122.820 -0.069 0.000 2.449 1413 A HA 0.590 4.910 4.320 -0.000 0.000 0.302 1413 A C -1.314 176.201 177.584 -0.116 0.000 1.048 1413 A CA -0.731 51.213 52.037 -0.156 0.000 0.708 1413 A CB 1.556 20.429 19.000 -0.212 0.000 1.274 1413 A HN 0.320 nan 8.150 nan 0.000 0.410 1414 L N 0.699 121.797 121.223 -0.207 0.000 2.381 1414 L HA 0.870 5.210 4.340 -0.000 0.000 0.268 1414 L C -1.911 174.864 176.870 -0.158 0.000 0.997 1414 L CA -0.434 54.368 54.840 -0.064 0.000 0.818 1414 L CB 1.382 43.418 42.059 -0.039 0.000 1.310 1414 L HN 0.580 nan 8.230 nan 0.000 0.416 1415 Y N 4.325 124.614 120.300 -0.018 0.000 2.352 1415 Y HA 0.606 5.156 4.550 -0.000 0.000 0.339 1415 Y C -0.440 175.434 175.900 -0.043 0.000 0.992 1415 Y CA -0.595 57.487 58.100 -0.029 0.000 1.100 1415 Y CB 1.928 40.380 38.460 -0.014 0.000 1.192 1415 Y HN 0.469 nan 8.280 nan 0.000 0.458 1416 L N 3.966 125.219 121.223 0.050 0.000 2.264 1416 L HA 0.590 4.930 4.340 -0.000 0.000 0.287 1416 L C -0.102 176.750 176.870 -0.030 0.000 1.039 1416 L CA -0.878 53.963 54.840 0.002 0.000 0.829 1416 L CB 0.890 42.919 42.059 -0.050 0.000 1.211 1416 L HN 0.720 nan 8.230 nan 0.000 0.427 1417 A N 4.828 127.632 122.820 -0.027 0.000 2.279 1417 A HA 0.586 4.906 4.320 -0.000 0.000 0.306 1417 A C -0.243 177.306 177.584 -0.057 0.000 1.300 1417 A CA -0.349 51.627 52.037 -0.101 0.000 0.925 1417 A CB 0.491 19.443 19.000 -0.080 0.000 1.152 1417 A HN 0.431 nan 8.150 nan 0.000 0.544 1418 V N 4.247 124.085 119.914 -0.126 0.000 2.435 1418 V HA 0.603 4.723 4.120 -0.000 0.000 0.290 1418 V C -0.507 175.577 176.094 -0.018 0.000 1.030 1418 V CA -0.320 61.920 62.300 -0.100 0.000 0.881 1418 V CB 0.661 32.408 31.823 -0.127 0.000 0.983 1418 V HN 0.864 nan 8.190 nan 0.000 0.445 1419 Y N 0.980 121.248 120.300 -0.053 0.000 2.588 1419 Y HA 0.709 5.259 4.550 -0.000 0.000 0.343 1419 Y C -0.886 175.032 175.900 0.031 0.000 1.065 1419 Y CA -1.643 56.445 58.100 -0.021 0.000 1.038 1419 Y CB 1.550 39.999 38.460 -0.017 0.000 1.297 1419 Y HN 0.518 nan 8.280 nan 0.000 0.467 1420 D N 2.765 123.213 120.400 0.080 0.000 2.411 1420 D HA 0.077 4.716 4.640 -0.000 0.000 0.225 1420 D C 0.415 176.774 176.300 0.099 0.000 1.156 1420 D CA -0.195 53.789 54.000 -0.026 0.000 0.874 1420 D CB 1.441 42.125 40.800 -0.194 0.000 1.034 1420 D HN 0.766 nan 8.370 nan 0.000 0.502 1421 L N 4.074 125.344 121.223 0.079 0.000 2.131 1421 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 1421 L C 2.169 179.121 176.870 0.137 0.000 1.092 1421 L CA 1.974 56.950 54.840 0.228 0.000 0.759 1421 L CB -0.728 41.468 42.059 0.227 0.000 0.903 1421 L HN 0.518 nan 8.230 nan 0.000 0.435 1422 S N -1.570 114.169 115.700 0.065 0.000 2.500 1422 S HA -0.194 4.276 4.470 -0.000 0.000 0.239 1422 S C 1.809 176.414 174.600 0.007 0.000 0.989 1422 S CA 1.061 59.280 58.200 0.031 0.000 0.951 1422 S CB -0.536 62.675 63.200 0.018 0.000 0.759 1422 S HN 0.563 nan 8.310 nan 0.000 0.523 1423 K N 0.979 121.385 120.400 0.009 0.000 2.404 1423 K HA 0.380 4.700 4.320 -0.000 0.000 0.194 1423 K C 1.109 177.734 176.600 0.041 0.000 1.023 1423 K CA 0.296 56.591 56.287 0.013 0.000 1.094 1423 K CB 0.178 32.679 32.500 0.002 0.000 0.841 1423 K HN 0.548 nan 8.250 nan 0.000 0.523 1424 G N 1.816 110.657 108.800 0.068 0.000 2.660 1424 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.215 1424 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.215 1424 G C 0.366 175.297 174.900 0.052 0.000 1.345 1424 G CA 0.069 45.203 45.100 0.057 0.000 0.877 1424 G HN 0.312 nan 8.290 nan 0.000 0.549 1425 Q N -0.387 119.427 119.800 0.024 0.000 2.364 1425 Q HA 0.204 4.544 4.340 -0.000 0.000 0.207 1425 Q C 2.525 178.511 176.000 -0.024 0.000 0.970 1425 Q CA 2.194 57.993 55.803 -0.006 0.000 0.888 1425 Q CB -0.215 28.517 28.738 -0.009 0.000 0.951 1425 Q HN 1.659 nan 8.270 nan 0.000 0.469 1426 A N 1.360 124.178 122.820 -0.003 0.000 2.024 1426 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 1426 A C 1.844 179.422 177.584 -0.010 0.000 1.164 1426 A CA 1.408 53.444 52.037 -0.002 0.000 0.643 1426 A CB -0.236 18.771 19.000 0.013 0.000 0.806 1426 A HN 0.324 nan 8.150 nan 0.000 0.451 1427 E N -0.244 119.950 120.200 -0.010 0.000 2.152 1427 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 1427 E C 2.165 178.657 176.600 -0.180 0.000 0.983 1427 E CA 1.058 57.456 56.400 -0.003 0.000 0.818 1427 E CB -0.545 29.237 29.700 0.137 0.000 0.758 1427 E HN 0.408 nan 8.360 nan 0.000 0.467 1428 V N 2.064 121.796 119.914 -0.303 0.000 2.343 1428 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 1428 V C 1.895 177.862 176.094 -0.212 0.000 1.051 1428 V CA 1.801 63.843 62.300 -0.429 0.000 1.036 1428 V CB -0.410 31.211 31.823 -0.337 0.000 0.654 1428 V HN 0.137 nan 8.190 nan 0.000 0.451 1429 D N 0.388 120.727 120.400 -0.101 0.000 2.123 1429 D HA -0.051 4.589 4.640 -0.000 0.000 0.196 1429 D C 1.336 177.640 176.300 0.006 0.000 0.992 1429 D CA 1.318 55.301 54.000 -0.027 0.000 0.833 1429 D CB -0.207 40.594 40.800 0.003 0.000 0.954 1429 D HN 0.491 nan 8.370 nan 0.000 0.455 1433 P HA -0.117 nan 4.420 nan 0.000 0.217 1433 P C 0.695 178.007 177.300 0.020 0.000 1.150 1433 P CA 1.101 64.298 63.100 0.160 0.000 0.832 1433 P CB -0.008 31.678 31.700 -0.024 0.000 0.787 1434 W N -0.523 120.776 121.300 -0.002 0.000 2.355 1434 W HA -0.092 4.568 4.660 -0.000 0.000 0.309 1434 W C 2.202 178.642 176.519 -0.133 0.000 1.206 1434 W CA 0.647 57.964 57.345 -0.048 0.000 1.284 1434 W CB -0.937 28.487 29.460 -0.060 0.000 1.145 1434 W HN -0.148 nan 8.180 nan 0.000 0.502 1435 L N -1.294 119.896 121.223 -0.054 0.000 2.046 1435 L HA -0.230 4.109 4.340 -0.000 0.000 0.208 1435 L C 2.183 178.957 176.870 -0.161 0.000 1.077 1435 L CA 1.242 55.885 54.840 -0.329 0.000 0.747 1435 L CB -0.976 40.486 42.059 -0.995 0.000 0.896 1435 L HN -0.032 nan 8.230 nan 0.000 0.432 1436 F N 0.293 120.304 119.950 0.101 0.000 2.134 1436 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 1436 F C 2.473 178.292 175.800 0.033 0.000 1.097 1436 F CA 1.159 59.236 58.000 0.128 0.000 1.264 1436 F CB -0.795 38.274 39.000 0.115 0.000 1.001 1436 F HN 0.135 nan 8.300 nan 0.000 0.479 1437 N N 0.521 119.316 118.700 0.159 0.000 2.120 1437 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 1437 N C 2.058 177.591 175.510 0.037 0.000 1.024 1437 N CA 1.299 54.385 53.050 0.059 0.000 0.852 1437 N CB -0.520 37.947 38.487 -0.033 0.000 1.003 1437 N HN 0.260 nan 8.380 nan 0.000 0.424 1438 I N 0.826 121.386 120.570 -0.017 0.000 2.252 1438 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 1438 I C 2.317 178.349 176.117 -0.143 0.000 1.102 1438 I CA 0.956 62.120 61.300 -0.228 0.000 1.385 1438 I CB -0.113 37.597 38.000 -0.484 0.000 1.064 1438 I HN 0.037 nan 8.210 nan 0.000 0.414 1439 K N 1.584 121.962 120.400 -0.037 0.000 2.063 1439 K HA -0.160 4.159 4.320 -0.000 0.000 0.208 1439 K C 2.048 178.680 176.600 0.053 0.000 1.048 1439 K CA 1.777 58.084 56.287 0.033 0.000 0.928 1439 K CB -0.318 32.251 32.500 0.116 0.000 0.713 1439 K HN 0.286 nan 8.250 nan 0.000 0.442 1440 A N 0.846 123.707 122.820 0.069 0.000 1.969 1440 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 1440 A C 1.955 179.569 177.584 0.049 0.000 1.169 1440 A CA 1.175 53.249 52.037 0.061 0.000 0.635 1440 A CB -0.374 18.663 19.000 0.062 0.000 0.810 1440 A HN 0.218 nan 8.150 nan 0.000 0.445 1441 R N -0.099 120.431 120.500 0.049 0.000 2.062 1441 R HA 0.160 4.500 4.340 -0.000 0.000 0.231 1441 R C 0.797 177.141 176.300 0.073 0.000 1.136 1441 R CA 1.315 57.458 56.100 0.070 0.000 0.948 1441 R CB -0.852 29.517 30.300 0.115 0.000 0.845 1441 R HN 0.478 nan 8.270 nan 0.000 0.430 1442 A N -0.655 122.204 122.820 0.065 0.000 2.449 1442 A HA 0.368 4.687 4.320 -0.000 0.000 0.302 1442 A C 0.658 178.274 177.584 0.054 0.000 1.048 1442 A CA -0.387 51.691 52.037 0.068 0.000 0.708 1442 A CB 1.853 20.910 19.000 0.095 0.000 1.274 1442 A HN 0.079 nan 8.150 nan 0.000 0.410 1443 S N 0.636 116.370 115.700 0.057 0.000 2.382 1443 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 1443 S C 1.462 176.098 174.600 0.061 0.000 1.027 1443 S CA 2.378 60.612 58.200 0.056 0.000 0.991 1443 S CB -0.273 62.959 63.200 0.053 0.000 0.823 1443 S HN 1.389 nan 8.310 nan 0.000 0.469 1444 S N 0.877 116.621 115.700 0.073 0.000 2.614 1444 S HA 0.304 4.773 4.470 -0.000 0.000 0.230 1444 S C 0.173 174.837 174.600 0.107 0.000 0.952 1444 S CA -0.549 57.702 58.200 0.085 0.000 0.949 1444 S CB 0.195 63.448 63.200 0.089 0.000 0.786 1444 S HN 0.318 nan 8.310 nan 0.000 0.478 1445 S N 4.975 120.736 115.700 0.102 0.000 2.430 1445 S HA 0.350 4.819 4.470 -0.000 0.000 0.282 1445 S C -2.382 172.294 174.600 0.127 0.000 1.186 1445 S CA -0.986 57.306 58.200 0.154 0.000 1.060 1445 S CB 0.168 63.436 63.200 0.113 0.000 0.966 1445 S HN 0.372 nan 8.310 nan 0.000 0.501 1446 P HA 0.393 nan 4.420 nan 0.000 0.278 1446 P C -0.880 176.508 177.300 0.147 0.000 1.238 1446 P CA -0.481 62.694 63.100 0.124 0.000 0.794 1446 P CB 0.853 32.625 31.700 0.120 0.000 0.955 1447 V N 3.915 123.885 119.914 0.093 0.000 2.735 1447 V HA 0.440 4.560 4.120 -0.000 0.000 0.310 1447 V C 0.192 176.326 176.094 0.067 0.000 1.061 1447 V CA -0.623 61.729 62.300 0.087 0.000 0.913 1447 V CB 2.053 33.881 31.823 0.009 0.000 1.005 1447 V HN 0.375 nan 8.190 nan 0.000 0.428 1448 I N 4.771 125.384 120.570 0.072 0.000 2.382 1448 I HA 0.416 4.586 4.170 -0.000 0.000 0.286 1448 I C -0.511 175.643 176.117 0.063 0.000 1.002 1448 I CA -0.346 60.999 61.300 0.074 0.000 1.135 1448 I CB 1.539 39.592 38.000 0.088 0.000 1.288 1448 I HN 0.329 nan 8.210 nan 0.000 0.448 1449 L N 6.867 128.132 121.223 0.070 0.000 2.349 1449 L HA 0.511 4.851 4.340 -0.000 0.000 0.275 1449 L C -0.541 176.357 176.870 0.045 0.000 1.115 1449 L CA -0.691 54.196 54.840 0.077 0.000 0.820 1449 L CB 1.287 43.407 42.059 0.101 0.000 1.135 1449 L HN 0.299 nan 8.230 nan 0.000 0.445 1450 V N 1.934 121.843 119.914 -0.010 0.000 2.447 1450 V HA 0.415 4.535 4.120 -0.000 0.000 0.292 1450 V C 0.383 176.204 176.094 -0.455 0.000 1.021 1450 V CA -0.629 61.577 62.300 -0.156 0.000 0.850 1450 V CB 1.591 33.344 31.823 -0.116 0.000 1.005 1450 V HN 0.875 nan 8.190 nan 0.000 0.426 1451 G N 2.822 111.243 108.800 -0.632 0.000 2.327 1451 G HA2 0.548 4.507 3.960 -0.000 0.000 0.302 1451 G HA3 0.548 4.507 3.960 -0.000 0.000 0.302 1451 G C 0.281 174.998 174.900 -0.306 0.000 1.113 1451 G CA 0.113 44.648 45.100 -0.941 0.000 0.921 1451 G HN 0.761 nan 8.290 nan 0.000 0.425 1452 T N -0.448 113.967 114.554 -0.232 0.000 2.867 1452 T HA 0.338 4.688 4.350 -0.000 0.000 0.286 1452 T C 0.678 175.463 174.700 0.142 0.000 1.022 1452 T CA -0.304 61.783 62.100 -0.023 0.000 0.933 1452 T CB 0.492 69.374 68.868 0.024 0.000 1.280 1452 T HN 0.743 nan 8.240 nan 0.000 0.566 1453 H N -1.758 117.291 119.070 -0.034 0.000 2.861 1453 H HA -0.109 4.447 4.556 -0.000 0.000 0.289 1453 H C 0.822 176.158 175.328 0.012 0.000 1.176 1453 H CA 0.595 56.638 56.048 -0.008 0.000 1.146 1453 H CB -2.044 27.716 29.762 -0.003 0.000 1.330 1453 H HN 0.495 nan 8.280 nan 0.000 0.379 1454 L N 1.435 122.720 121.223 0.104 0.000 2.081 1454 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 1454 L C 2.253 179.155 176.870 0.054 0.000 1.080 1454 L CA 2.553 57.445 54.840 0.087 0.000 0.754 1454 L CB -0.343 41.774 42.059 0.098 0.000 0.893 1454 L HN 0.548 nan 8.230 nan 0.000 0.433 1455 D N -0.487 119.934 120.400 0.036 0.000 2.265 1455 D HA -0.160 4.479 4.640 -0.000 0.000 0.208 1455 D C 1.304 177.624 176.300 0.034 0.000 0.977 1455 D CA 1.640 55.653 54.000 0.021 0.000 0.871 1455 D CB -0.490 40.309 40.800 -0.002 0.000 0.925 1455 D HN 0.439 nan 8.370 nan 0.000 0.485 1456 V N -2.709 117.243 119.914 0.062 0.000 2.988 1456 V HA 0.382 4.502 4.120 -0.000 0.000 0.356 1456 V C 0.075 176.206 176.094 0.061 0.000 1.380 1456 V CA -0.800 61.539 62.300 0.065 0.000 1.184 1456 V CB -0.006 31.872 31.823 0.092 0.000 1.204 1456 V HN -0.076 nan 8.190 nan 0.000 0.530 1457 S N 1.115 116.846 115.700 0.053 0.000 2.549 1457 S HA 0.604 5.074 4.470 -0.000 0.000 0.297 1457 S C -0.572 174.035 174.600 0.013 0.000 1.115 1457 S CA -0.275 57.948 58.200 0.038 0.000 1.059 1457 S CB 2.066 65.294 63.200 0.047 0.000 1.046 1457 S HN 0.606 nan 8.310 nan 0.000 0.506 1458 D N 0.476 120.879 120.400 0.004 0.000 2.354 1458 D HA 0.218 4.857 4.640 -0.000 0.000 0.247 1458 D C 1.066 177.349 176.300 -0.029 0.000 1.138 1458 D CA -0.311 53.684 54.000 -0.009 0.000 0.958 1458 D CB 0.706 41.503 40.800 -0.005 0.000 1.144 1458 D HN 0.328 nan 8.370 nan 0.000 0.458 1459 E N 0.964 121.143 120.200 -0.034 0.000 2.110 1459 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 1459 E C 1.782 178.351 176.600 -0.051 0.000 0.988 1459 E CA 1.011 57.379 56.400 -0.052 0.000 0.804 1459 E CB -0.164 29.511 29.700 -0.041 0.000 0.745 1459 E HN 0.606 nan 8.360 nan 0.000 0.458 1460 K N 0.515 120.896 120.400 -0.031 0.000 2.103 1460 K HA -0.186 4.133 4.320 -0.000 0.000 0.207 1460 K C 2.094 178.678 176.600 -0.027 0.000 1.048 1460 K CA 1.544 57.816 56.287 -0.025 0.000 0.930 1460 K CB -0.281 32.211 32.500 -0.013 0.000 0.716 1460 K HN 0.049 nan 8.250 nan 0.000 0.444 1461 Q N 0.114 119.900 119.800 -0.024 0.000 2.049 1461 Q HA -0.023 4.317 4.340 -0.000 0.000 0.198 1461 Q C 2.417 178.395 176.000 -0.038 0.000 0.971 1461 Q CA 0.925 56.721 55.803 -0.011 0.000 0.833 1461 Q CB -0.088 28.657 28.738 0.011 0.000 0.896 1461 Q HN 0.304 nan 8.270 nan 0.000 0.434 1462 R N 1.064 121.502 120.500 -0.103 0.000 2.081 1462 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 1462 R C 1.915 178.061 176.300 -0.255 0.000 1.131 1462 R CA 1.220 57.159 56.100 -0.268 0.000 0.960 1462 R CB 0.057 30.144 30.300 -0.356 0.000 0.856 1462 R HN 0.000 nan 8.270 nan 0.000 0.436 1463 K N 0.171 120.485 120.400 -0.143 0.000 2.116 1463 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 1463 K C 1.885 178.459 176.600 -0.043 0.000 1.052 1463 K CA 1.051 57.286 56.287 -0.088 0.000 0.952 1463 K CB -0.098 32.367 32.500 -0.058 0.000 0.729 1463 K HN 0.225 nan 8.250 nan 0.000 0.446 1464 A N 1.183 123.984 122.820 -0.032 0.000 1.877 1464 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 1464 A C 1.709 179.292 177.584 -0.003 0.000 1.186 1464 A CA 1.039 53.068 52.037 -0.013 0.000 0.620 1464 A CB -0.788 18.207 19.000 -0.008 0.000 0.822 1464 A HN 0.370 nan 8.150 nan 0.000 0.443 1468 K N 1.680 122.062 120.400 -0.030 0.000 2.015 1468 K HA -0.094 4.226 4.320 -0.000 0.000 0.216 1468 K C 1.843 178.400 176.600 -0.071 0.000 1.052 1468 K CA 1.972 58.233 56.287 -0.043 0.000 0.937 1468 K CB -0.572 31.897 32.500 -0.051 0.000 0.719 1468 K HN 0.379 nan 8.250 nan 0.000 0.446 1469 I N 0.610 121.108 120.570 -0.120 0.000 2.091 1469 I HA -0.344 3.825 4.170 -0.000 0.000 0.239 1469 I C 2.397 178.413 176.117 -0.167 0.000 1.061 1469 I CA 1.687 62.867 61.300 -0.200 0.000 1.317 1469 I CB -0.613 37.159 38.000 -0.380 0.000 1.031 1469 I HN 0.251 nan 8.210 nan 0.000 0.401 1470 T N 0.528 114.990 114.554 -0.152 0.000 2.699 1470 T HA -0.219 4.130 4.350 -0.000 0.000 0.268 1470 T C 1.913 176.598 174.700 -0.025 0.000 1.036 1470 T CA 1.554 63.611 62.100 -0.073 0.000 1.147 1470 T CB -0.140 68.716 68.868 -0.021 0.000 0.862 1470 T HN 0.330 nan 8.240 nan 0.000 0.446 1471 K N 0.423 120.811 120.400 -0.020 0.000 2.067 1471 K HA 0.053 4.372 4.320 -0.000 0.000 0.203 1471 K C 2.377 178.983 176.600 0.011 0.000 1.048 1471 K CA 0.970 57.256 56.287 -0.001 0.000 0.954 1471 K CB 0.053 32.552 32.500 -0.001 0.000 0.737 1471 K HN 0.375 nan 8.250 nan 0.000 0.444 1472 E N 0.049 120.256 120.200 0.012 0.000 2.364 1472 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 1472 E C 1.603 178.280 176.600 0.129 0.000 0.990 1472 E CA 0.406 56.836 56.400 0.050 0.000 0.886 1472 E CB 0.511 30.235 29.700 0.040 0.000 0.866 1472 E HN 0.183 nan 8.360 nan 0.000 0.493 1473 L N -0.324 120.949 121.223 0.083 0.000 2.717 1473 L HA 0.109 4.448 4.340 -0.000 0.000 0.239 1473 L C 1.790 178.728 176.870 0.114 0.000 1.086 1473 L CA -0.031 54.881 54.840 0.119 0.000 0.897 1473 L CB 0.262 42.260 42.059 -0.102 0.000 1.214 1473 L HN 0.083 nan 8.230 nan 0.000 0.508 1474 L N 0.188 121.441 121.223 0.049 0.000 2.095 1474 L HA 0.065 4.405 4.340 -0.000 0.000 0.204 1474 L C 1.148 178.060 176.870 0.070 0.000 1.080 1474 L CA 1.670 56.535 54.840 0.043 0.000 0.759 1474 L CB -0.175 41.897 42.059 0.022 0.000 0.914 1474 L HN 0.188 nan 8.230 nan 0.000 0.439 1475 N N 0.316 119.056 118.700 0.066 0.000 2.610 1475 N HA 0.115 4.854 4.740 -0.000 0.000 0.309 1475 N C -1.092 174.444 175.510 0.044 0.000 1.536 1475 N CA -0.016 53.068 53.050 0.055 0.000 0.954 1475 N CB 0.394 38.905 38.487 0.040 0.000 1.310 1475 N HN 0.101 nan 8.380 nan 0.000 0.502 1476 K N 0.600 121.038 120.400 0.063 0.000 2.292 1476 K HA 0.420 4.740 4.320 -0.000 0.000 0.257 1476 K C 0.002 176.584 176.600 -0.030 0.000 0.940 1476 K CA -0.723 55.553 56.287 -0.020 0.000 0.811 1476 K CB 2.272 34.689 32.500 -0.139 0.000 1.120 1476 K HN -0.036 nan 8.250 nan 0.000 0.428 1477 R N 0.128 120.596 120.500 -0.052 0.000 2.457 1477 R HA 0.413 4.753 4.340 -0.000 0.000 0.284 1477 R C 0.293 176.530 176.300 -0.105 0.000 1.024 1477 R CA -0.033 56.043 56.100 -0.040 0.000 1.025 1477 R CB 1.059 31.354 30.300 -0.009 0.000 1.063 1477 R HN 0.847 nan 8.270 nan 0.000 0.493 1478 G N 3.523 112.284 108.800 -0.066 0.000 3.058 1478 G HA2 0.299 4.259 3.960 -0.000 0.000 0.316 1478 G HA3 0.299 4.259 3.960 -0.000 0.000 0.316 1478 G C -0.998 173.939 174.900 0.061 0.000 0.951 1478 G CA -0.163 44.951 45.100 0.024 0.000 1.535 1478 G HN 0.248 nan 8.290 nan 0.000 0.500 1479 F N 1.051 120.964 119.950 -0.061 0.000 2.457 1479 F HA 0.553 5.080 4.527 -0.001 0.000 0.330 1479 F C -1.769 173.984 175.800 -0.079 0.000 1.069 1479 F CA -2.896 55.017 58.000 -0.145 0.000 1.009 1479 F CB 1.695 40.584 39.000 -0.186 0.000 1.276 1479 F HN 0.163 nan 8.300 nan 0.000 0.492 1480 P HA 0.178 nan 4.420 nan 0.000 0.271 1480 P C -1.296 176.037 177.300 0.055 0.000 1.244 1480 P CA -0.401 62.721 63.100 0.037 0.000 0.793 1480 P CB 0.320 31.989 31.700 -0.050 0.000 0.984 1481 A N 2.299 125.151 122.820 0.053 0.000 2.476 1481 A HA 0.290 4.610 4.320 -0.000 0.000 0.275 1481 A C 0.546 178.158 177.584 0.047 0.000 1.133 1481 A CA -0.235 51.836 52.037 0.057 0.000 0.797 1481 A CB -1.345 17.691 19.000 0.060 0.000 1.081 1481 A HN 0.589 nan 8.150 nan 0.000 0.510 1482 I N 1.230 121.826 120.570 0.044 0.000 2.312 1482 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 1482 I C 0.719 176.873 176.117 0.063 0.000 1.031 1482 I CA -0.768 60.557 61.300 0.041 0.000 1.293 1482 I CB 1.102 39.107 38.000 0.008 0.000 1.403 1482 I HN 0.559 nan 8.210 nan 0.000 0.484 1483 R N 3.180 123.716 120.500 0.059 0.000 2.140 1483 R HA 0.246 4.586 4.340 -0.000 0.000 0.213 1483 R C -0.069 176.243 176.300 0.021 0.000 1.059 1483 R CA 0.469 56.598 56.100 0.049 0.000 1.000 1483 R CB -0.364 29.969 30.300 0.056 0.000 0.910 1483 R HN 0.780 nan 8.270 nan 0.000 0.455 1484 D N -1.695 118.710 120.400 0.009 0.000 2.692 1484 D HA 0.219 4.859 4.640 -0.000 0.000 0.290 1484 D C -1.597 174.639 176.300 -0.106 0.000 1.281 1484 D CA -0.639 53.275 54.000 -0.142 0.000 0.804 1484 D CB 1.276 41.953 40.800 -0.206 0.000 1.331 1484 D HN -0.103 nan 8.370 nan 0.000 0.432 1485 Y N -1.122 118.965 120.300 -0.355 0.000 2.534 1485 Y HA 0.775 5.325 4.550 -0.000 0.000 0.345 1485 Y C -1.138 174.319 175.900 -0.738 0.000 1.031 1485 Y CA -0.843 57.006 58.100 -0.418 0.000 1.022 1485 Y CB 1.209 39.495 38.460 -0.291 0.000 1.292 1485 Y HN 0.261 nan 8.280 nan 0.000 0.459 1486 H N 1.660 120.520 119.070 -0.350 0.000 2.821 1486 H HA 0.697 5.253 4.556 -0.000 0.000 0.373 1486 H C -1.882 173.054 175.328 -0.653 0.000 1.165 1486 H CA -0.974 54.847 56.048 -0.379 0.000 1.154 1486 H CB 2.094 31.739 29.762 -0.195 0.000 1.765 1486 H HN 0.608 nan 8.280 nan 0.000 0.549 1487 F N 1.632 121.667 119.950 0.142 0.000 2.507 1487 F HA 0.520 5.047 4.527 -0.000 0.000 0.328 1487 F C -0.507 175.314 175.800 0.034 0.000 1.136 1487 F CA -0.950 57.087 58.000 0.062 0.000 0.930 1487 F CB 1.594 40.637 39.000 0.072 0.000 1.166 1487 F HN 0.328 nan 8.300 nan 0.000 0.436 1488 V N 0.028 120.018 119.914 0.126 0.000 3.049 1488 V HA 0.611 4.731 4.120 -0.000 0.000 0.309 1488 V C -1.070 175.032 176.094 0.015 0.000 1.148 1488 V CA -0.929 61.400 62.300 0.047 0.000 0.990 1488 V CB 2.018 33.830 31.823 -0.018 0.000 1.039 1488 V HN 0.687 nan 8.190 nan 0.000 0.430 1489 N N 2.564 121.260 118.700 -0.008 0.000 2.415 1489 N HA 0.448 5.188 4.740 -0.000 0.000 0.246 1489 N C 0.804 176.269 175.510 -0.075 0.000 1.078 1489 N CA 0.285 53.304 53.050 -0.051 0.000 0.942 1489 N CB 1.563 40.026 38.487 -0.039 0.000 1.140 1489 N HN 1.074 nan 8.380 nan 0.000 0.501 1490 A N 2.525 125.277 122.820 -0.114 0.000 2.235 1490 A HA -0.037 4.283 4.320 -0.000 0.000 0.208 1490 A C 1.565 179.087 177.584 -0.102 0.000 1.172 1490 A CA 1.177 53.149 52.037 -0.108 0.000 0.786 1490 A CB -0.538 18.390 19.000 -0.120 0.000 0.804 1490 A HN 0.748 nan 8.150 nan 0.000 0.479 1491 T N -1.969 112.523 114.554 -0.104 0.000 3.060 1491 T HA 0.213 4.562 4.350 -0.000 0.000 0.249 1491 T C 0.391 175.053 174.700 -0.064 0.000 1.079 1491 T CA 0.340 62.388 62.100 -0.088 0.000 1.013 1491 T CB -0.254 68.557 68.868 -0.095 0.000 0.975 1491 T HN 0.725 nan 8.240 nan 0.000 0.518 1492 E N 0.027 120.192 120.200 -0.058 0.000 2.429 1492 E HA 0.568 4.918 4.350 -0.000 0.000 0.276 1492 E C -1.483 175.091 176.600 -0.043 0.000 0.953 1492 E CA -1.087 55.286 56.400 -0.045 0.000 0.787 1492 E CB 1.102 30.779 29.700 -0.038 0.000 1.307 1492 E HN -0.093 nan 8.360 nan 0.000 0.458 1493 E N 0.921 121.099 120.200 -0.037 0.000 2.316 1493 E HA 0.322 4.672 4.350 -0.000 0.000 0.275 1493 E C -1.222 175.360 176.600 -0.029 0.000 1.029 1493 E CA 0.244 56.623 56.400 -0.035 0.000 0.871 1493 E CB 0.928 30.610 29.700 -0.032 0.000 1.022 1493 E HN 0.622 nan 8.360 nan 0.000 0.418 1494 S N 2.393 118.075 115.700 -0.029 0.000 2.615 1494 S HA 0.325 4.795 4.470 -0.000 0.000 0.269 1494 S C 0.124 174.713 174.600 -0.019 0.000 1.161 1494 S CA -0.806 57.382 58.200 -0.019 0.000 0.817 1494 S CB 0.969 64.161 63.200 -0.014 0.000 1.131 1494 S HN 0.292 nan 8.310 nan 0.000 0.467 1495 D N 1.382 121.777 120.400 -0.009 0.000 2.116 1495 D HA -0.041 4.599 4.640 -0.000 0.000 0.193 1495 D C 2.218 178.515 176.300 -0.006 0.000 0.998 1495 D CA 2.259 56.256 54.000 -0.005 0.000 0.836 1495 D CB -0.754 40.050 40.800 0.006 0.000 0.951 1495 D HN 0.725 nan 8.370 nan 0.000 0.449 1496 A N 0.338 123.162 122.820 0.007 0.000 1.933 1496 A HA -0.110 4.209 4.320 -0.000 0.000 0.218 1496 A C 2.287 179.845 177.584 -0.043 0.000 1.175 1496 A CA 0.949 52.998 52.037 0.021 0.000 0.628 1496 A CB -0.775 18.263 19.000 0.064 0.000 0.814 1496 A HN 0.274 nan 8.150 nan 0.000 0.444 1497 L N -0.682 120.508 121.223 -0.056 0.000 2.093 1497 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 1497 L C 2.779 179.580 176.870 -0.115 0.000 1.085 1497 L CA 1.510 56.292 54.840 -0.096 0.000 0.755 1497 L CB -0.301 41.713 42.059 -0.074 0.000 0.904 1497 L HN 0.366 nan 8.230 nan 0.000 0.435 1498 A N -0.425 122.347 122.820 -0.080 0.000 1.933 1498 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 1498 A C 2.281 179.812 177.584 -0.087 0.000 1.175 1498 A CA 1.831 53.824 52.037 -0.073 0.000 0.628 1498 A CB -0.424 18.549 19.000 -0.045 0.000 0.814 1498 A HN 0.439 nan 8.150 nan 0.000 0.444 1499 K N -0.842 119.506 120.400 -0.086 0.000 2.063 1499 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 1499 K C 1.928 178.381 176.600 -0.245 0.000 1.048 1499 K CA 1.478 57.710 56.287 -0.092 0.000 0.928 1499 K CB -0.414 32.081 32.500 -0.008 0.000 0.713 1499 K HN 0.421 nan 8.250 nan 0.000 0.442 1500 L N 1.536 122.483 121.223 -0.460 0.000 2.046 1500 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 1500 L C 2.301 178.977 176.870 -0.322 0.000 1.077 1500 L CA 1.637 56.048 54.840 -0.715 0.000 0.747 1500 L CB -0.421 41.275 42.059 -0.604 0.000 0.896 1500 L HN 0.037 nan 8.230 nan 0.000 0.432 1501 R N -0.507 119.869 120.500 -0.207 0.000 2.073 1501 R HA -0.159 4.180 4.340 -0.000 0.000 0.234 1501 R C 2.366 178.609 176.300 -0.095 0.000 1.134 1501 R CA 1.588 57.611 56.100 -0.127 0.000 0.952 1501 R CB -0.128 30.114 30.300 -0.096 0.000 0.850 1501 R HN 0.351 nan 8.270 nan 0.000 0.433 1502 K N -0.629 119.720 120.400 -0.085 0.000 2.057 1502 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 1502 K C 1.985 178.565 176.600 -0.035 0.000 1.049 1502 K CA 1.879 58.137 56.287 -0.049 0.000 0.931 1502 K CB -0.148 32.332 32.500 -0.033 0.000 0.714 1502 K HN 0.252 nan 8.250 nan 0.000 0.440 1503 T N 1.832 116.359 114.554 -0.045 0.000 2.788 1503 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 1503 T C 1.930 176.627 174.700 -0.004 0.000 1.044 1503 T CA 1.062 63.165 62.100 0.005 0.000 1.139 1503 T CB -0.127 68.791 68.868 0.083 0.000 0.867 1503 T HN 0.154 nan 8.240 nan 0.000 0.454 1504 I N 0.319 120.863 120.570 -0.043 0.000 2.315 1504 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 1504 I C 2.132 178.233 176.117 -0.026 0.000 1.117 1504 I CA 1.115 62.392 61.300 -0.038 0.000 1.404 1504 I CB -0.305 37.656 38.000 -0.066 0.000 1.071 1504 I HN 0.230 nan 8.210 nan 0.000 0.419 1505 I N 0.729 121.283 120.570 -0.026 0.000 2.202 1505 I HA -0.281 3.888 4.170 -0.000 0.000 0.242 1505 I C 2.106 178.229 176.117 0.011 0.000 1.091 1505 I CA 1.324 62.616 61.300 -0.013 0.000 1.368 1505 I CB -0.520 37.470 38.000 -0.016 0.000 1.058 1505 I HN 0.260 nan 8.210 nan 0.000 0.410 1506 N N 0.628 119.337 118.700 0.014 0.000 2.166 1506 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 1506 N C 1.755 177.296 175.510 0.052 0.000 1.019 1506 N CA 1.081 54.150 53.050 0.031 0.000 0.856 1506 N CB -0.251 38.252 38.487 0.025 0.000 0.993 1506 N HN 0.331 nan 8.380 nan 0.000 0.426 1507 E N 0.304 120.534 120.200 0.049 0.000 2.107 1507 E HA 0.049 4.399 4.350 -0.000 0.000 0.191 1507 E C 1.924 178.585 176.600 0.102 0.000 0.982 1507 E CA 0.491 56.935 56.400 0.073 0.000 0.809 1507 E CB -0.223 29.511 29.700 0.057 0.000 0.756 1507 E HN 0.255 nan 8.360 nan 0.000 0.459 1508 S N 1.207 116.938 115.700 0.051 0.000 2.368 1508 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 1508 S C 1.915 176.609 174.600 0.156 0.000 1.030 1508 S CA 0.722 58.933 58.200 0.017 0.000 0.999 1508 S CB -0.124 63.052 63.200 -0.041 0.000 0.844 1508 S HN 0.082 nan 8.310 nan 0.000 0.459 1509 L N 1.847 123.156 121.223 0.143 0.000 2.109 1509 L HA 0.109 4.448 4.340 -0.000 0.000 0.207 1509 L C 0.496 177.485 176.870 0.198 0.000 1.086 1509 L CA 1.333 56.275 54.840 0.169 0.000 0.760 1509 L CB -0.650 41.460 42.059 0.086 0.000 0.910 1509 L HN 0.227 nan 8.230 nan 0.000 0.437 1510 N N -0.042 118.760 118.700 0.169 0.000 3.228 1510 N HA 0.201 4.940 4.740 -0.000 0.000 0.289 1510 N C -0.518 175.079 175.510 0.146 0.000 1.419 1510 N CA -0.113 53.000 53.050 0.104 0.000 1.088 1510 N CB 0.386 38.911 38.487 0.063 0.000 1.357 1510 N HN 0.140 nan 8.380 nan 0.000 0.504 1511 F N 0.000 119.964 119.950 0.024 0.000 2.286 1511 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1511 F CA 0.000 58.018 58.000 0.030 0.000 1.383 1511 F CB 0.000 39.017 39.000 0.028 0.000 1.145 1511 F HN 0.000 nan 8.300 nan 0.000 0.574