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 1k4z_1_A DATA FIRST_RESID 1368 DATA SEQUENCE MPPRKELVGN KWFIENYENE TESLVIDANK DESIFIGKCS QVLVQIKGKV DATA SEQUENCE NAISLSETES CSVVLDSSIS GMDVIKSNKF GIQVNHSLPQ ISIDKSDGGN DATA SEQUENCE IYLSKESLNT EIYTSCSTAI NVNLPIGEDD DYVEFPIPEQ MKHSFADGKF DATA SEQUENCE KSAVFEH 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 1368 M HA 0.000 nan 4.480 nan 0.000 0.227 1368 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1368 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1368 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1369 P HA 0.567 nan 4.420 nan 0.000 0.279 1369 P C -2.782 174.469 177.300 -0.081 0.000 1.252 1369 P CA -1.480 61.588 63.100 -0.054 0.000 0.811 1369 P CB -0.246 31.429 31.700 -0.043 0.000 1.035 1370 P HA 0.054 nan 4.420 nan 0.000 0.261 1370 P C -0.047 177.188 177.300 -0.108 0.000 1.173 1370 P CA 0.725 63.599 63.100 -0.376 0.000 0.760 1370 P CB 0.292 31.578 31.700 -0.690 0.000 0.783 1371 R N 3.286 123.849 120.500 0.106 0.000 2.561 1371 R HA 0.462 4.803 4.340 0.002 0.000 0.297 1371 R C -0.878 175.682 176.300 0.433 0.000 0.969 1371 R CA -0.725 55.516 56.100 0.236 0.000 0.879 1371 R CB 1.107 31.529 30.300 0.203 0.000 1.178 1371 R HN 0.225 nan 8.270 nan 0.000 0.445 1372 K N 4.400 125.025 120.400 0.373 0.000 2.896 1372 K HA 0.136 4.458 4.320 0.002 0.000 0.228 1372 K C -1.762 175.098 176.600 0.432 0.000 1.151 1372 K CA -0.183 56.351 56.287 0.412 0.000 1.035 1372 K CB 0.858 33.581 32.500 0.372 0.000 1.263 1372 K HN 0.901 nan 8.250 nan 0.000 0.574 1373 E N 2.238 122.700 120.200 0.435 0.000 2.367 1373 E HA 0.357 4.708 4.350 0.002 0.000 0.273 1373 E C -1.279 175.356 176.600 0.058 0.000 0.903 1373 E CA -1.137 55.411 56.400 0.247 0.000 0.764 1373 E CB 1.889 31.663 29.700 0.123 0.000 1.252 1373 E HN 0.114 nan 8.360 nan 0.000 0.446 1374 L N 2.583 123.531 121.223 -0.459 0.000 2.257 1374 L HA 0.343 4.684 4.340 0.002 0.000 0.290 1374 L C -1.355 175.334 176.870 -0.302 0.000 1.044 1374 L CA -0.549 53.810 54.840 -0.802 0.000 0.810 1374 L CB 1.394 42.597 42.059 -1.427 0.000 1.193 1374 L HN 0.522 nan 8.230 nan 0.000 0.425 1375 V N 7.439 127.298 119.914 -0.092 0.000 2.275 1375 V HA 0.692 4.813 4.120 0.002 0.000 0.272 1375 V C 1.006 177.084 176.094 -0.026 0.000 1.028 1375 V CA 0.376 62.664 62.300 -0.019 0.000 0.810 1375 V CB -0.161 31.702 31.823 0.066 0.000 1.043 1375 V HN 1.131 nan 8.190 nan 0.000 0.453 1376 G N 5.767 114.520 108.800 -0.078 0.000 2.595 1376 G HA2 -0.334 3.627 3.960 0.002 0.000 0.297 1376 G HA3 -0.334 3.627 3.960 0.002 0.000 0.297 1376 G C 0.481 175.324 174.900 -0.095 0.000 1.181 1376 G CA 0.636 45.699 45.100 -0.062 0.000 0.963 1376 G HN 1.116 nan 8.290 nan 0.000 0.541 1377 N N 0.755 119.420 118.700 -0.059 0.000 2.282 1377 N HA 0.303 5.044 4.740 0.002 0.000 0.240 1377 N C -0.252 175.226 175.510 -0.053 0.000 1.182 1377 N CA 0.045 53.059 53.050 -0.060 0.000 0.874 1377 N CB 0.716 39.194 38.487 -0.015 0.000 1.126 1377 N HN 0.477 nan 8.380 nan 0.000 0.516 1378 K N 0.640 120.999 120.400 -0.067 0.000 2.413 1378 K HA 0.229 4.550 4.320 0.002 0.000 0.257 1378 K C -1.131 175.417 176.600 -0.086 0.000 0.946 1378 K CA -0.231 56.015 56.287 -0.067 0.000 0.823 1378 K CB 1.147 33.638 32.500 -0.014 0.000 1.109 1378 K HN 0.145 nan 8.250 nan 0.000 0.427 1379 W N 2.720 123.953 121.300 -0.111 0.000 2.351 1379 W HA 0.348 5.009 4.660 0.003 0.000 0.311 1379 W C -0.246 176.178 176.519 -0.158 0.000 1.168 1379 W CA -0.447 56.887 57.345 -0.019 0.000 1.200 1379 W CB 0.698 30.147 29.460 -0.018 0.000 1.221 1379 W HN 0.365 nan 8.180 nan 0.000 0.519 1380 F N 4.585 124.778 119.950 0.405 0.000 2.477 1380 F HA 0.494 5.022 4.527 0.001 0.000 0.335 1380 F C -0.109 175.880 175.800 0.315 0.000 1.130 1380 F CA -0.888 57.332 58.000 0.367 0.000 0.948 1380 F CB 0.836 40.007 39.000 0.285 0.000 1.154 1380 F HN -0.044 nan 8.300 nan 0.000 0.439 1381 I N 4.014 124.787 120.570 0.338 0.000 2.420 1381 I HA 0.383 4.554 4.170 0.002 0.000 0.282 1381 I C -0.831 175.411 176.117 0.207 0.000 1.019 1381 I CA -0.263 61.155 61.300 0.197 0.000 1.130 1381 I CB 1.230 39.202 38.000 -0.046 0.000 1.262 1381 I HN 0.619 nan 8.210 nan 0.000 0.454 1382 E N 5.107 125.518 120.200 0.351 0.000 2.429 1382 E HA 0.427 4.779 4.350 0.002 0.000 0.276 1382 E C -0.663 176.118 176.600 0.303 0.000 0.953 1382 E CA -1.030 55.545 56.400 0.293 0.000 0.787 1382 E CB 1.430 31.306 29.700 0.292 0.000 1.307 1382 E HN 0.464 nan 8.360 nan 0.000 0.458 1383 N N 0.015 118.829 118.700 0.190 0.000 2.735 1383 N HA -0.203 4.538 4.740 0.002 0.000 0.248 1383 N C -1.327 174.202 175.510 0.030 0.000 1.083 1383 N CA 1.018 54.123 53.050 0.091 0.000 0.703 1383 N CB -1.496 37.008 38.487 0.029 0.000 1.005 1383 N HN 0.403 nan 8.380 nan 0.000 0.550 1384 Y N 0.745 121.060 120.300 0.025 0.000 2.320 1384 Y HA 0.362 4.911 4.550 -0.001 0.000 0.334 1384 Y C 0.944 176.851 175.900 0.011 0.000 1.055 1384 Y CA -0.245 57.865 58.100 0.017 0.000 1.143 1384 Y CB 1.080 39.547 38.460 0.010 0.000 1.193 1384 Y HN -0.061 nan 8.280 nan 0.000 0.477 1385 E N 2.525 122.790 120.200 0.109 0.000 2.266 1385 E HA 0.219 4.570 4.350 0.002 0.000 0.268 1385 E C -0.806 175.837 176.600 0.070 0.000 0.879 1385 E CA -1.018 55.426 56.400 0.072 0.000 0.762 1385 E CB 1.392 31.110 29.700 0.031 0.000 1.199 1385 E HN 0.588 nan 8.360 nan 0.000 0.422 1386 N N 2.494 121.228 118.700 0.056 0.000 2.724 1386 N HA -0.183 4.558 4.740 0.002 0.000 0.293 1386 N C -0.736 174.806 175.510 0.053 0.000 1.090 1386 N CA 0.901 53.977 53.050 0.044 0.000 0.793 1386 N CB -0.314 38.190 38.487 0.029 0.000 0.958 1386 N HN 0.421 nan 8.380 nan 0.000 0.575 1387 E N 0.499 120.738 120.200 0.066 0.000 2.081 1387 E HA 0.082 4.433 4.350 0.002 0.000 0.281 1387 E C 1.310 177.932 176.600 0.036 0.000 0.986 1387 E CA -0.210 56.233 56.400 0.072 0.000 0.796 1387 E CB 1.399 31.161 29.700 0.103 0.000 1.085 1387 E HN 0.359 nan 8.360 nan 0.000 0.398 1388 T N 2.060 116.632 114.554 0.031 0.000 2.867 1388 T HA -0.090 4.261 4.350 0.002 0.000 0.268 1388 T C 0.557 175.262 174.700 0.008 0.000 1.057 1388 T CA 1.165 63.274 62.100 0.016 0.000 1.136 1388 T CB 0.301 69.178 68.868 0.014 0.000 0.874 1388 T HN 0.176 nan 8.240 nan 0.000 0.466 1389 E N 1.467 121.674 120.200 0.013 0.000 2.222 1389 E HA 0.413 4.764 4.350 0.002 0.000 0.272 1389 E C -0.586 176.005 176.600 -0.015 0.000 0.982 1389 E CA -0.275 56.125 56.400 0.000 0.000 0.842 1389 E CB 1.970 31.674 29.700 0.007 0.000 1.144 1389 E HN 0.208 nan 8.360 nan 0.000 0.397 1390 S N 1.447 117.127 115.700 -0.033 0.000 2.549 1390 S HA 0.064 4.535 4.470 0.002 0.000 0.283 1390 S C 0.035 174.586 174.600 -0.082 0.000 1.320 1390 S CA -0.417 57.748 58.200 -0.059 0.000 1.058 1390 S CB 0.214 63.377 63.200 -0.062 0.000 0.882 1390 S HN 0.257 nan 8.310 nan 0.000 0.498 1391 L N 6.001 127.146 121.223 -0.130 0.000 2.282 1391 L HA 0.377 4.718 4.340 0.002 0.000 0.287 1391 L C -0.709 176.044 176.870 -0.195 0.000 1.075 1391 L CA -0.019 54.708 54.840 -0.189 0.000 0.839 1391 L CB 0.233 42.092 42.059 -0.333 0.000 1.219 1391 L HN 0.395 nan 8.230 nan 0.000 0.434 1392 V N 6.204 126.020 119.914 -0.164 0.000 2.546 1392 V HA 0.404 4.525 4.120 0.002 0.000 0.284 1392 V C 0.184 176.124 176.094 -0.258 0.000 1.050 1392 V CA -0.491 61.703 62.300 -0.178 0.000 0.981 1392 V CB 1.501 33.253 31.823 -0.120 0.000 0.990 1392 V HN 0.429 nan 8.190 nan 0.000 0.474 1393 I N 3.364 123.740 120.570 -0.322 0.000 2.439 1393 I HA 0.337 4.508 4.170 0.002 0.000 0.283 1393 I C -0.619 175.284 176.117 -0.356 0.000 1.023 1393 I CA -0.589 60.400 61.300 -0.518 0.000 1.100 1393 I CB 1.500 39.042 38.000 -0.763 0.000 1.238 1393 I HN 0.636 nan 8.210 nan 0.000 0.445 1394 D N 5.830 126.085 120.400 -0.242 0.000 2.422 1394 D HA 0.470 5.111 4.640 0.002 0.000 0.227 1394 D C 0.390 176.676 176.300 -0.022 0.000 1.190 1394 D CA 0.155 54.100 54.000 -0.092 0.000 0.905 1394 D CB 1.133 41.923 40.800 -0.017 0.000 1.034 1394 D HN 0.629 nan 8.370 nan 0.000 0.507 1395 A N 3.226 126.026 122.820 -0.033 0.000 2.269 1395 A HA 0.631 4.952 4.320 0.002 0.000 0.327 1395 A C -0.094 177.559 177.584 0.114 0.000 1.112 1395 A CA -0.858 51.238 52.037 0.098 0.000 0.865 1395 A CB 0.880 19.892 19.000 0.021 0.000 1.227 1395 A HN 0.441 nan 8.150 nan 0.000 0.498 1396 N N -0.194 118.602 118.700 0.159 0.000 2.335 1396 N HA 0.217 4.958 4.740 0.002 0.000 0.304 1396 N C 0.497 176.062 175.510 0.091 0.000 1.135 1396 N CA -0.427 52.688 53.050 0.108 0.000 0.817 1396 N CB 1.806 40.356 38.487 0.105 0.000 1.294 1396 N HN 0.742 nan 8.380 nan 0.000 0.497 1397 K N -0.204 120.236 120.400 0.067 0.000 2.360 1397 K HA -0.156 4.165 4.320 0.002 0.000 0.201 1397 K C 0.416 177.048 176.600 0.053 0.000 1.046 1397 K CA 1.541 57.862 56.287 0.056 0.000 0.940 1397 K CB -0.014 32.513 32.500 0.046 0.000 0.748 1397 K HN 0.513 nan 8.250 nan 0.000 0.465 1398 D N 0.696 121.129 120.400 0.055 0.000 2.339 1398 D HA -0.019 4.622 4.640 0.002 0.000 0.217 1398 D C -0.309 176.022 176.300 0.051 0.000 1.050 1398 D CA -0.020 54.007 54.000 0.044 0.000 0.856 1398 D CB 0.112 40.932 40.800 0.033 0.000 0.922 1398 D HN 0.365 nan 8.370 nan 0.000 0.518 1399 E N 0.226 120.476 120.200 0.083 0.000 2.248 1399 E HA 0.473 4.824 4.350 0.002 0.000 0.272 1399 E C -0.655 176.012 176.600 0.113 0.000 1.008 1399 E CA -0.614 55.853 56.400 0.112 0.000 0.856 1399 E CB 1.637 31.469 29.700 0.220 0.000 1.120 1399 E HN -0.096 nan 8.360 nan 0.000 0.397 1400 S N 1.383 117.143 115.700 0.101 0.000 2.568 1400 S HA 0.502 4.973 4.470 0.002 0.000 0.302 1400 S C -0.591 174.067 174.600 0.096 0.000 1.082 1400 S CA -0.759 57.482 58.200 0.068 0.000 1.009 1400 S CB 0.828 64.037 63.200 0.016 0.000 1.069 1400 S HN 0.292 nan 8.310 nan 0.000 0.500 1401 I N 2.649 123.254 120.570 0.058 0.000 2.378 1401 I HA 0.447 4.618 4.170 0.002 0.000 0.291 1401 I C -0.986 175.144 176.117 0.023 0.000 0.992 1401 I CA -0.609 60.718 61.300 0.044 0.000 1.154 1401 I CB 1.026 39.013 38.000 -0.023 0.000 1.315 1401 I HN 0.619 nan 8.210 nan 0.000 0.448 1402 F N 7.945 127.791 119.950 -0.173 0.000 2.460 1402 F HA 0.631 5.160 4.527 0.003 0.000 0.341 1402 F C -0.878 174.881 175.800 -0.069 0.000 1.130 1402 F CA -0.703 57.193 58.000 -0.174 0.000 0.962 1402 F CB 1.092 39.886 39.000 -0.344 0.000 1.171 1402 F HN 0.263 nan 8.300 nan 0.000 0.436 1403 I N 6.017 126.105 120.570 -0.802 0.000 2.382 1403 I HA 0.659 4.830 4.170 0.002 0.000 0.286 1403 I C 0.153 175.767 176.117 -0.839 0.000 1.002 1403 I CA -0.535 60.407 61.300 -0.596 0.000 1.135 1403 I CB 1.512 39.316 38.000 -0.327 0.000 1.288 1403 I HN 0.767 nan 8.210 nan 0.000 0.448 1404 G N 3.273 111.730 108.800 -0.573 0.000 2.660 1404 G HA2 0.536 4.497 3.960 0.002 0.000 0.294 1404 G HA3 0.536 4.497 3.960 0.002 0.000 0.294 1404 G C -0.870 174.016 174.900 -0.023 0.000 1.369 1404 G CA -0.883 44.033 45.100 -0.308 0.000 0.912 1404 G HN 0.530 nan 8.290 nan 0.000 0.479 1405 K N -1.325 119.090 120.400 0.025 0.000 3.730 1405 K HA -0.189 4.132 4.320 0.002 0.000 0.276 1405 K C -0.395 176.246 176.600 0.068 0.000 0.904 1405 K CA 0.613 56.937 56.287 0.061 0.000 0.741 1405 K CB -1.881 30.675 32.500 0.094 0.000 1.542 1405 K HN 0.486 nan 8.250 nan 0.000 0.446 1406 C N 0.043 119.370 119.300 0.046 0.000 2.802 1406 C HA 0.704 5.165 4.460 0.002 0.000 0.307 1406 C C 0.094 175.116 174.990 0.052 0.000 1.222 1406 C CA -0.701 58.360 59.018 0.072 0.000 1.580 1406 C CB 2.376 30.149 27.740 0.054 0.000 2.119 1406 C HN 0.530 nan 8.230 nan 0.000 0.479 1407 S N 1.519 117.257 115.700 0.063 0.000 2.547 1407 S HA 0.474 4.945 4.470 0.002 0.000 0.281 1407 S C -1.106 173.523 174.600 0.048 0.000 1.118 1407 S CA -0.352 57.877 58.200 0.048 0.000 0.947 1407 S CB 1.542 64.768 63.200 0.043 0.000 1.053 1407 S HN 0.773 nan 8.310 nan 0.000 0.482 1408 Q N 0.524 120.345 119.800 0.036 0.000 2.447 1408 Q HA -0.145 4.196 4.340 0.002 0.000 0.348 1408 Q C -1.078 174.940 176.000 0.030 0.000 1.421 1408 Q CA 0.510 56.330 55.803 0.029 0.000 0.978 1408 Q CB -1.578 27.177 28.738 0.028 0.000 1.191 1408 Q HN 0.519 nan 8.270 nan 0.000 0.371 1409 V N 0.716 120.641 119.914 0.018 0.000 2.971 1409 V HA 0.609 4.730 4.120 0.002 0.000 0.309 1409 V C -0.174 175.902 176.094 -0.030 0.000 1.130 1409 V CA -0.909 61.390 62.300 -0.001 0.000 0.964 1409 V CB 2.750 34.570 31.823 -0.005 0.000 1.029 1409 V HN 0.424 nan 8.190 nan 0.000 0.427 1410 L N 3.974 125.166 121.223 -0.051 0.000 2.319 1410 L HA 0.722 5.063 4.340 0.002 0.000 0.281 1410 L C -1.095 175.714 176.870 -0.102 0.000 1.005 1410 L CA -0.441 54.362 54.840 -0.061 0.000 0.828 1410 L CB 1.557 43.586 42.059 -0.050 0.000 1.227 1410 L HN 0.510 nan 8.230 nan 0.000 0.415 1411 V N 4.868 124.714 119.914 -0.115 0.000 2.394 1411 V HA 0.322 4.443 4.120 0.002 0.000 0.282 1411 V C -0.132 175.881 176.094 -0.137 0.000 1.031 1411 V CA -0.391 61.814 62.300 -0.158 0.000 0.881 1411 V CB 1.456 33.171 31.823 -0.179 0.000 0.982 1411 V HN 0.783 nan 8.190 nan 0.000 0.451 1412 Q N 4.940 124.649 119.800 -0.152 0.000 2.368 1412 Q HA 0.551 4.892 4.340 0.002 0.000 0.263 1412 Q C -1.205 174.696 176.000 -0.164 0.000 1.009 1412 Q CA -0.507 55.215 55.803 -0.134 0.000 0.818 1412 Q CB 1.247 29.916 28.738 -0.114 0.000 1.239 1412 Q HN 0.767 nan 8.270 nan 0.000 0.464 1413 I N 4.478 124.956 120.570 -0.153 0.000 2.297 1413 I HA 0.292 4.463 4.170 0.002 0.000 0.291 1413 I C -0.245 175.791 176.117 -0.135 0.000 1.033 1413 I CA -0.486 60.713 61.300 -0.168 0.000 1.253 1413 I CB 0.986 38.897 38.000 -0.148 0.000 1.396 1413 I HN 0.359 nan 8.210 nan 0.000 0.476 1414 K N 5.319 125.641 120.400 -0.131 0.000 2.211 1414 K HA 0.690 5.011 4.320 0.002 0.000 0.275 1414 K C 0.216 176.779 176.600 -0.061 0.000 1.024 1414 K CA -0.447 55.784 56.287 -0.093 0.000 0.887 1414 K CB 1.710 34.164 32.500 -0.078 0.000 1.084 1414 K HN 0.872 nan 8.250 nan 0.000 0.463 1415 G N 2.036 110.813 108.800 -0.038 0.000 2.690 1415 G HA2 -0.212 3.749 3.960 0.002 0.000 0.686 1415 G HA3 -0.212 3.749 3.960 0.002 0.000 0.686 1415 G C -0.909 174.000 174.900 0.015 0.000 1.277 1415 G CA -0.905 44.200 45.100 0.008 0.000 0.799 1415 G HN 0.606 nan 8.290 nan 0.000 0.613 1416 K N -0.308 120.123 120.400 0.052 0.000 2.436 1416 K HA 0.508 4.829 4.320 0.002 0.000 0.275 1416 K C 0.841 177.468 176.600 0.044 0.000 0.999 1416 K CA 0.106 56.427 56.287 0.056 0.000 0.980 1416 K CB 0.563 33.105 32.500 0.071 0.000 0.919 1416 K HN 1.522 nan 8.250 nan 0.000 0.484 1417 V N 0.758 120.694 119.914 0.038 0.000 3.102 1417 V HA 0.304 4.425 4.120 0.002 0.000 0.312 1417 V C 0.491 176.610 176.094 0.041 0.000 1.135 1417 V CA -0.853 61.473 62.300 0.044 0.000 1.022 1417 V CB 1.685 33.528 31.823 0.033 0.000 1.056 1417 V HN 0.949 nan 8.190 nan 0.000 0.436 1418 N N 0.895 119.622 118.700 0.044 0.000 2.250 1418 N HA 0.380 5.121 4.740 0.002 0.000 0.181 1418 N C 0.270 175.797 175.510 0.028 0.000 1.017 1418 N CA 1.265 54.336 53.050 0.035 0.000 0.866 1418 N CB 0.208 38.715 38.487 0.034 0.000 0.985 1418 N HN 1.284 nan 8.380 nan 0.000 0.429 1419 A N -0.682 122.154 122.820 0.027 0.000 2.610 1419 A HA 0.642 4.963 4.320 0.002 0.000 0.291 1419 A C -1.714 175.879 177.584 0.015 0.000 1.086 1419 A CA -0.679 51.370 52.037 0.020 0.000 0.677 1419 A CB 0.938 19.949 19.000 0.019 0.000 1.278 1419 A HN 0.105 nan 8.150 nan 0.000 0.414 1420 I N 0.509 121.083 120.570 0.006 0.000 2.619 1420 I HA 0.535 4.707 4.170 0.002 0.000 0.292 1420 I C -0.450 175.659 176.117 -0.014 0.000 1.100 1420 I CA -0.437 60.856 61.300 -0.012 0.000 1.043 1420 I CB 2.572 40.553 38.000 -0.032 0.000 1.239 1420 I HN 0.483 nan 8.210 nan 0.000 0.420 1421 S N 5.380 121.069 115.700 -0.019 0.000 2.557 1421 S HA 0.646 5.117 4.470 0.002 0.000 0.291 1421 S C -1.176 173.323 174.600 -0.169 0.000 1.116 1421 S CA -0.430 57.759 58.200 -0.018 0.000 0.992 1421 S CB 2.093 65.401 63.200 0.179 0.000 1.028 1421 S HN 0.412 nan 8.310 nan 0.000 0.484 1422 L N 3.454 124.566 121.223 -0.185 0.000 2.342 1422 L HA 0.745 5.086 4.340 0.002 0.000 0.276 1422 L C -0.582 176.163 176.870 -0.208 0.000 0.997 1422 L CA 0.169 54.859 54.840 -0.251 0.000 0.838 1422 L CB 1.449 43.366 42.059 -0.237 0.000 1.224 1422 L HN 0.599 nan 8.230 nan 0.000 0.416 1423 S N 4.047 119.602 115.700 -0.242 0.000 2.557 1423 S HA 0.544 5.015 4.470 0.002 0.000 0.291 1423 S C -0.847 173.722 174.600 -0.051 0.000 1.116 1423 S CA -0.362 57.786 58.200 -0.087 0.000 0.992 1423 S CB 0.703 63.955 63.200 0.086 0.000 1.028 1423 S HN 0.712 nan 8.310 nan 0.000 0.484 1424 E N 1.772 121.970 120.200 -0.004 0.000 2.291 1424 E HA -0.157 4.194 4.350 0.002 0.000 0.181 1424 E C -0.417 176.188 176.600 0.008 0.000 1.480 1424 E CA 0.955 57.368 56.400 0.021 0.000 0.674 1424 E CB -1.878 27.855 29.700 0.054 0.000 1.108 1424 E HN 0.791 nan 8.360 nan 0.000 0.357 1425 T N -1.419 113.137 114.554 0.005 0.000 2.906 1425 T HA 0.622 4.974 4.350 0.002 0.000 0.295 1425 T C -0.611 174.116 174.700 0.044 0.000 1.075 1425 T CA -1.147 60.961 62.100 0.013 0.000 1.005 1425 T CB 2.794 71.654 68.868 -0.013 0.000 1.136 1425 T HN 0.065 nan 8.240 nan 0.000 0.498 1426 E N 0.628 120.856 120.200 0.047 0.000 2.246 1426 E HA 0.438 4.789 4.350 0.002 0.000 0.266 1426 E C -0.434 176.197 176.600 0.051 0.000 0.880 1426 E CA -0.779 55.653 56.400 0.053 0.000 0.762 1426 E CB 1.842 31.567 29.700 0.042 0.000 1.180 1426 E HN 0.863 nan 8.360 nan 0.000 0.416 1427 S N 0.348 116.082 115.700 0.056 0.000 3.559 1427 S HA -0.184 4.287 4.470 0.002 0.000 0.369 1427 S C 0.041 174.667 174.600 0.043 0.000 0.987 1427 S CA 0.541 58.766 58.200 0.042 0.000 1.187 1427 S CB -1.424 61.791 63.200 0.025 0.000 0.914 1427 S HN 0.517 nan 8.310 nan 0.000 0.480 1428 C N 1.624 120.962 119.300 0.064 0.000 2.391 1428 C HA 0.776 5.237 4.460 0.002 0.000 0.339 1428 C C 0.877 175.908 174.990 0.067 0.000 1.205 1428 C CA -0.437 58.608 59.018 0.044 0.000 1.937 1428 C CB 1.791 29.544 27.740 0.021 0.000 2.341 1428 C HN 0.613 nan 8.230 nan 0.000 0.516 1429 S N 0.885 116.603 115.700 0.030 0.000 2.526 1429 S HA 0.748 5.219 4.470 0.002 0.000 0.293 1429 S C -1.028 173.574 174.600 0.003 0.000 1.092 1429 S CA -0.500 57.724 58.200 0.040 0.000 0.980 1429 S CB 1.711 64.919 63.200 0.014 0.000 1.048 1429 S HN 0.517 nan 8.310 nan 0.000 0.483 1430 V N 2.795 122.720 119.914 0.019 0.000 2.531 1430 V HA 0.511 4.633 4.120 0.002 0.000 0.301 1430 V C -0.708 175.376 176.094 -0.017 0.000 1.034 1430 V CA -0.648 61.639 62.300 -0.022 0.000 0.865 1430 V CB 1.777 33.582 31.823 -0.031 0.000 0.995 1430 V HN 0.674 nan 8.190 nan 0.000 0.424 1431 V N 6.694 126.579 119.914 -0.048 0.000 2.417 1431 V HA 0.662 4.783 4.120 0.002 0.000 0.291 1431 V C -0.273 175.779 176.094 -0.071 0.000 1.024 1431 V CA -0.387 61.883 62.300 -0.050 0.000 0.861 1431 V CB 1.429 33.214 31.823 -0.063 0.000 0.985 1431 V HN 0.807 nan 8.190 nan 0.000 0.436 1432 L N 1.458 122.642 121.223 -0.066 0.000 2.341 1432 L HA 0.834 5.175 4.340 0.002 0.000 0.254 1432 L C -0.052 176.739 176.870 -0.130 0.000 1.040 1432 L CA -0.502 54.285 54.840 -0.089 0.000 0.837 1432 L CB 1.798 43.821 42.059 -0.060 0.000 1.425 1432 L HN 0.266 nan 8.230 nan 0.000 0.414 1433 D N 0.235 120.529 120.400 -0.176 0.000 2.429 1433 D HA 0.188 4.829 4.640 0.002 0.000 0.242 1433 D C 0.285 176.505 176.300 -0.132 0.000 1.076 1433 D CA 1.506 55.291 54.000 -0.360 0.000 0.955 1433 D CB 0.285 40.835 40.800 -0.418 0.000 1.076 1433 D HN 0.748 nan 8.370 nan 0.000 0.448 1434 S N -1.434 114.260 115.700 -0.009 0.000 2.579 1434 S HA 0.631 5.102 4.470 0.002 0.000 0.272 1434 S C -0.955 173.669 174.600 0.040 0.000 1.141 1434 S CA -0.773 57.466 58.200 0.066 0.000 0.843 1434 S CB 2.461 65.750 63.200 0.148 0.000 1.122 1434 S HN -0.009 nan 8.310 nan 0.000 0.468 1435 S N 0.865 116.590 115.700 0.041 0.000 2.614 1435 S HA 0.516 4.987 4.470 0.002 0.000 0.288 1435 S C 0.707 175.329 174.600 0.037 0.000 1.137 1435 S CA -0.959 57.261 58.200 0.032 0.000 0.992 1435 S CB 0.533 63.746 63.200 0.022 0.000 1.026 1435 S HN 0.710 nan 8.310 nan 0.000 0.486 1436 I N 3.553 124.144 120.570 0.035 0.000 2.179 1436 I HA -0.142 4.030 4.170 0.002 0.000 0.242 1436 I C 2.326 178.461 176.117 0.030 0.000 1.088 1436 I CA 1.766 63.086 61.300 0.033 0.000 1.357 1436 I CB -0.203 37.815 38.000 0.030 0.000 1.051 1436 I HN 0.778 nan 8.210 nan 0.000 0.409 1437 S N -0.669 115.047 115.700 0.027 0.000 2.517 1437 S HA 0.450 4.922 4.470 0.002 0.000 0.214 1437 S C 0.881 175.499 174.600 0.030 0.000 0.991 1437 S CA 0.185 58.401 58.200 0.025 0.000 0.906 1437 S CB 0.577 63.788 63.200 0.019 0.000 0.789 1437 S HN 0.651 nan 8.310 nan 0.000 0.513 1438 G N 0.849 109.667 108.800 0.031 0.000 2.337 1438 G HA2 0.081 4.042 3.960 0.002 0.000 0.197 1438 G HA3 0.081 4.042 3.960 0.002 0.000 0.197 1438 G C -1.048 173.865 174.900 0.022 0.000 1.238 1438 G CA -0.337 44.783 45.100 0.034 0.000 1.119 1438 G HN 0.703 nan 8.290 nan 0.000 0.514 1439 M N 0.929 120.540 119.600 0.020 0.000 2.421 1439 M HA 0.569 5.051 4.480 0.002 0.000 0.287 1439 M C -2.079 174.215 176.300 -0.010 0.000 1.183 1439 M CA -0.577 54.722 55.300 -0.002 0.000 0.916 1439 M CB 2.133 34.724 32.600 -0.014 0.000 1.701 1439 M HN 0.953 nan 8.290 nan 0.000 0.470 1440 D N 2.500 122.883 120.400 -0.028 0.000 2.498 1440 D HA 0.614 5.255 4.640 0.002 0.000 0.247 1440 D C -1.517 174.724 176.300 -0.097 0.000 1.070 1440 D CA -0.648 53.330 54.000 -0.037 0.000 0.842 1440 D CB 2.182 42.977 40.800 -0.008 0.000 1.361 1440 D HN 0.309 nan 8.370 nan 0.000 0.484 1441 V N 2.916 122.742 119.914 -0.147 0.000 2.444 1441 V HA 0.492 4.613 4.120 0.002 0.000 0.294 1441 V C -0.407 175.589 176.094 -0.164 0.000 1.022 1441 V CA -0.730 61.412 62.300 -0.263 0.000 0.850 1441 V CB 1.307 32.781 31.823 -0.582 0.000 0.992 1441 V HN 0.757 nan 8.190 nan 0.000 0.426 1442 I N 3.873 124.373 120.570 -0.117 0.000 2.647 1442 I HA 0.459 4.630 4.170 0.002 0.000 0.295 1442 I C 0.109 176.210 176.117 -0.027 0.000 1.078 1442 I CA -0.794 60.480 61.300 -0.043 0.000 1.048 1442 I CB 1.808 39.810 38.000 0.003 0.000 1.239 1442 I HN 0.724 nan 8.210 nan 0.000 0.421 1443 K N 3.419 123.822 120.400 0.006 0.000 3.356 1443 K HA -0.150 4.171 4.320 0.002 0.000 0.270 1443 K C -0.765 175.850 176.600 0.025 0.000 0.901 1443 K CA 0.400 56.703 56.287 0.026 0.000 0.688 1443 K CB -1.385 31.135 32.500 0.033 0.000 1.460 1443 K HN 0.487 nan 8.250 nan 0.000 0.458 1444 S N 0.972 116.690 115.700 0.030 0.000 2.561 1444 S HA 0.394 4.865 4.470 0.002 0.000 0.303 1444 S C -0.430 174.291 174.600 0.201 0.000 1.110 1444 S CA -1.068 57.171 58.200 0.066 0.000 1.034 1444 S CB 1.228 64.398 63.200 -0.048 0.000 1.010 1444 S HN 0.217 nan 8.310 nan 0.000 0.482 1445 N N 2.112 120.914 118.700 0.170 0.000 2.314 1445 N HA 0.357 5.098 4.740 0.002 0.000 0.304 1445 N C -0.814 174.774 175.510 0.131 0.000 1.073 1445 N CA -0.640 52.503 53.050 0.155 0.000 0.822 1445 N CB 1.290 39.828 38.487 0.085 0.000 1.280 1445 N HN 0.570 nan 8.380 nan 0.000 0.489 1446 K N 0.315 120.748 120.400 0.054 0.000 3.150 1446 K HA -0.202 4.119 4.320 0.002 0.000 0.267 1446 K C -0.460 176.144 176.600 0.008 0.000 1.028 1446 K CA 0.496 56.769 56.287 -0.025 0.000 0.753 1446 K CB -1.704 30.796 32.500 0.000 0.000 1.288 1446 K HN 0.577 nan 8.250 nan 0.000 0.473 1447 F N -0.917 119.034 119.950 0.002 0.000 2.380 1447 F HA 0.697 5.225 4.527 0.001 0.000 0.321 1447 F C 0.763 176.569 175.800 0.010 0.000 1.103 1447 F CA -0.563 57.436 58.000 -0.001 0.000 1.067 1447 F CB 1.198 40.193 39.000 -0.007 0.000 1.265 1447 F HN -0.074 nan 8.300 nan 0.000 0.517 1448 G N 2.074 111.012 108.800 0.231 0.000 2.591 1448 G HA2 0.676 4.637 3.960 0.002 0.000 0.306 1448 G HA3 0.676 4.637 3.960 0.002 0.000 0.306 1448 G C -1.784 173.260 174.900 0.241 0.000 1.334 1448 G CA -0.964 44.222 45.100 0.143 0.000 0.981 1448 G HN 0.800 nan 8.290 nan 0.000 0.491 1449 I N 0.640 121.352 120.570 0.236 0.000 2.569 1449 I HA 0.419 4.590 4.170 0.002 0.000 0.290 1449 I C -0.642 175.578 176.117 0.173 0.000 1.088 1449 I CA -0.689 60.723 61.300 0.187 0.000 1.047 1449 I CB 2.683 40.804 38.000 0.201 0.000 1.237 1449 I HN 0.435 nan 8.210 nan 0.000 0.421 1450 Q N 5.774 125.637 119.800 0.106 0.000 2.292 1450 Q HA 0.561 4.902 4.340 0.002 0.000 0.270 1450 Q C -2.019 174.018 176.000 0.061 0.000 1.024 1450 Q CA -0.612 55.251 55.803 0.100 0.000 0.768 1450 Q CB 2.615 31.371 28.738 0.030 0.000 1.250 1450 Q HN 0.550 nan 8.270 nan 0.000 0.447 1451 V N 4.782 124.747 119.914 0.085 0.000 2.347 1451 V HA 0.216 4.337 4.120 0.002 0.000 0.280 1451 V C 0.415 176.543 176.094 0.057 0.000 1.021 1451 V CA -0.642 61.691 62.300 0.054 0.000 0.847 1451 V CB 1.260 33.125 31.823 0.070 0.000 0.990 1451 V HN 0.802 nan 8.190 nan 0.000 0.444 1452 N N 2.150 120.838 118.700 -0.020 0.000 2.290 1452 N HA -0.000 4.741 4.740 0.002 0.000 0.179 1452 N C 1.102 176.688 175.510 0.126 0.000 1.016 1452 N CA 1.237 54.276 53.050 -0.019 0.000 0.871 1452 N CB 0.202 38.576 38.487 -0.189 0.000 0.987 1452 N HN 0.812 nan 8.380 nan 0.000 0.431 1453 H N -0.735 118.353 119.070 0.031 0.000 4.112 1453 H HA 0.359 4.917 4.556 0.002 0.000 0.171 1453 H C 0.294 175.640 175.328 0.030 0.000 1.324 1453 H CA -0.001 56.062 56.048 0.026 0.000 1.445 1453 H CB 0.621 30.394 29.762 0.018 0.000 1.557 1453 H HN 0.124 nan 8.280 nan 0.000 0.421 1454 S N 0.193 116.000 115.700 0.179 0.000 2.627 1454 S HA 0.486 4.957 4.470 0.002 0.000 0.268 1454 S C -2.259 172.386 174.600 0.074 0.000 1.130 1454 S CA -1.041 57.218 58.200 0.100 0.000 0.819 1454 S CB 1.547 64.793 63.200 0.078 0.000 1.100 1454 S HN 0.338 nan 8.310 nan 0.000 0.465 1455 L N -1.959 119.298 121.223 0.056 0.000 2.518 1455 L HA 0.767 5.108 4.340 0.002 0.000 0.257 1455 L C -2.328 174.568 176.870 0.044 0.000 0.980 1455 L CA -1.837 53.032 54.840 0.048 0.000 0.837 1455 L CB 0.020 42.104 42.059 0.042 0.000 1.410 1455 L HN 0.456 nan 8.230 nan 0.000 0.410 1456 P HA -0.082 nan 4.420 nan 0.000 0.219 1456 P C -0.473 176.867 177.300 0.066 0.000 1.150 1456 P CA 1.206 64.336 63.100 0.050 0.000 0.814 1456 P CB 0.527 32.258 31.700 0.052 0.000 0.787 1457 Q N -1.377 118.469 119.800 0.077 0.000 2.633 1457 Q HA 0.632 4.973 4.340 0.002 0.000 0.289 1457 Q C -1.687 174.370 176.000 0.095 0.000 0.940 1457 Q CA -0.955 54.913 55.803 0.108 0.000 0.785 1457 Q CB 1.214 30.088 28.738 0.228 0.000 1.467 1457 Q HN -0.096 nan 8.270 nan 0.000 0.401 1458 I N 1.577 122.210 120.570 0.106 0.000 2.512 1458 I HA 0.380 4.551 4.170 0.002 0.000 0.287 1458 I C -0.973 175.218 176.117 0.123 0.000 1.069 1458 I CA -0.776 60.572 61.300 0.080 0.000 1.056 1458 I CB 2.408 40.439 38.000 0.053 0.000 1.229 1458 I HN 0.606 nan 8.210 nan 0.000 0.429 1459 S N 6.803 122.561 115.700 0.096 0.000 2.489 1459 S HA 0.688 5.159 4.470 0.002 0.000 0.291 1459 S C -0.359 174.263 174.600 0.035 0.000 1.151 1459 S CA -0.505 57.762 58.200 0.111 0.000 1.082 1459 S CB 1.451 64.692 63.200 0.068 0.000 1.019 1459 S HN 0.357 nan 8.310 nan 0.000 0.492 1460 I N 2.574 123.180 120.570 0.060 0.000 2.447 1460 I HA 0.441 4.612 4.170 0.002 0.000 0.287 1460 I C -1.050 175.096 176.117 0.049 0.000 1.023 1460 I CA -0.508 60.807 61.300 0.025 0.000 1.083 1460 I CB 1.990 40.049 38.000 0.099 0.000 1.245 1460 I HN 0.466 nan 8.210 nan 0.000 0.434 1461 D N 5.563 125.977 120.400 0.022 0.000 2.879 1461 D HA 0.340 4.981 4.640 0.002 0.000 0.236 1461 D C -0.616 175.707 176.300 0.038 0.000 1.171 1461 D CA -0.555 53.467 54.000 0.037 0.000 0.868 1461 D CB 1.524 42.341 40.800 0.027 0.000 1.598 1461 D HN 0.405 nan 8.370 nan 0.000 0.497 1462 K N 0.904 121.334 120.400 0.050 0.000 3.177 1462 K HA -0.127 4.194 4.320 0.002 0.000 0.266 1462 K C -0.808 175.830 176.600 0.064 0.000 0.937 1462 K CA 0.705 57.023 56.287 0.051 0.000 0.702 1462 K CB -1.439 31.085 32.500 0.040 0.000 1.365 1462 K HN 0.277 nan 8.250 nan 0.000 0.466 1463 S N 0.747 116.502 115.700 0.092 0.000 2.500 1463 S HA 0.343 4.814 4.470 0.002 0.000 0.301 1463 S C -0.712 173.979 174.600 0.151 0.000 1.092 1463 S CA -1.062 57.224 58.200 0.142 0.000 1.030 1463 S CB 1.699 65.023 63.200 0.206 0.000 1.031 1463 S HN 0.117 nan 8.310 nan 0.000 0.483 1464 D N 1.714 122.193 120.400 0.132 0.000 2.425 1464 D HA 0.550 5.191 4.640 0.002 0.000 0.240 1464 D C 0.255 176.586 176.300 0.052 0.000 1.080 1464 D CA 0.259 54.307 54.000 0.080 0.000 0.836 1464 D CB 1.361 42.194 40.800 0.054 0.000 1.125 1464 D HN 0.910 nan 8.370 nan 0.000 0.525 1465 G N 1.364 110.159 108.800 -0.007 0.000 3.402 1465 G HA2 0.384 4.345 3.960 0.002 0.000 0.686 1465 G HA3 0.384 4.345 3.960 0.002 0.000 0.686 1465 G C -0.093 174.605 174.900 -0.336 0.000 0.983 1465 G CA -0.570 44.463 45.100 -0.111 0.000 0.821 1465 G HN 0.776 nan 8.290 nan 0.000 0.500 1466 G N 1.421 109.892 108.800 -0.549 0.000 2.733 1466 G HA2 0.648 4.610 3.960 0.002 0.000 0.297 1466 G HA3 0.648 4.610 3.960 0.002 0.000 0.297 1466 G C -1.140 173.336 174.900 -0.707 0.000 1.452 1466 G CA -0.744 43.578 45.100 -1.297 0.000 0.940 1466 G HN 0.764 nan 8.290 nan 0.000 0.547 1467 N N 1.167 119.512 118.700 -0.591 0.000 2.461 1467 N HA 0.441 5.182 4.740 0.002 0.000 0.284 1467 N C -0.926 174.472 175.510 -0.186 0.000 1.049 1467 N CA -0.363 52.505 53.050 -0.304 0.000 0.889 1467 N CB 2.433 40.847 38.487 -0.121 0.000 1.365 1467 N HN 0.384 nan 8.380 nan 0.000 0.499 1468 I N 2.377 122.778 120.570 -0.282 0.000 2.404 1468 I HA 0.354 4.525 4.170 0.002 0.000 0.293 1468 I C -0.970 174.887 176.117 -0.433 0.000 0.992 1468 I CA -0.746 60.465 61.300 -0.149 0.000 1.149 1468 I CB 0.971 38.955 38.000 -0.027 0.000 1.315 1468 I HN 0.298 nan 8.210 nan 0.000 0.446 1469 Y N 6.195 126.429 120.300 -0.110 0.000 2.331 1469 Y HA 0.551 5.103 4.550 0.003 0.000 0.334 1469 Y C -0.303 175.599 175.900 0.002 0.000 0.960 1469 Y CA -0.617 57.361 58.100 -0.202 0.000 1.130 1469 Y CB 1.418 39.654 38.460 -0.374 0.000 1.164 1469 Y HN 0.292 nan 8.280 nan 0.000 0.458 1470 L N 3.265 124.601 121.223 0.188 0.000 2.334 1470 L HA 0.603 4.944 4.340 0.002 0.000 0.275 1470 L C 0.382 177.420 176.870 0.280 0.000 1.036 1470 L CA -0.866 54.091 54.840 0.195 0.000 0.807 1470 L CB 1.805 43.934 42.059 0.115 0.000 1.231 1470 L HN 0.678 nan 8.230 nan 0.000 0.438 1471 S N 1.106 116.921 115.700 0.192 0.000 2.669 1471 S HA 0.292 4.763 4.470 0.002 0.000 0.270 1471 S C 0.776 175.439 174.600 0.105 0.000 1.225 1471 S CA -0.728 57.565 58.200 0.156 0.000 0.991 1471 S CB 1.394 64.674 63.200 0.132 0.000 0.987 1471 S HN 0.614 nan 8.310 nan 0.000 0.552 1472 K N 0.585 121.025 120.400 0.066 0.000 2.063 1472 K HA -0.168 4.153 4.320 0.002 0.000 0.208 1472 K C 2.148 178.772 176.600 0.039 0.000 1.048 1472 K CA 1.724 58.035 56.287 0.040 0.000 0.928 1472 K CB -0.290 32.220 32.500 0.017 0.000 0.713 1472 K HN 0.817 nan 8.250 nan 0.000 0.442 1473 E N 0.595 120.823 120.200 0.047 0.000 2.118 1473 E HA -0.153 4.198 4.350 0.002 0.000 0.195 1473 E C 1.310 177.937 176.600 0.045 0.000 0.992 1473 E CA 0.964 57.388 56.400 0.040 0.000 0.804 1473 E CB 0.076 29.805 29.700 0.047 0.000 0.741 1473 E HN 0.046 nan 8.360 nan 0.000 0.458 1474 S N -0.202 115.535 115.700 0.062 0.000 2.614 1474 S HA 0.060 4.531 4.470 0.002 0.000 0.230 1474 S C 1.224 175.849 174.600 0.041 0.000 0.952 1474 S CA -0.307 57.926 58.200 0.056 0.000 0.949 1474 S CB -0.061 63.184 63.200 0.074 0.000 0.786 1474 S HN 0.280 nan 8.310 nan 0.000 0.478 1475 L N 2.402 123.645 121.223 0.034 0.000 2.129 1475 L HA -0.029 4.312 4.340 0.002 0.000 0.212 1475 L C 0.957 177.818 176.870 -0.015 0.000 1.087 1475 L CA 1.957 56.807 54.840 0.017 0.000 0.757 1475 L CB -0.712 41.355 42.059 0.012 0.000 0.896 1475 L HN 0.353 nan 8.230 nan 0.000 0.434 1476 N N -1.729 116.962 118.700 -0.014 0.000 2.314 1476 N HA 0.036 4.777 4.740 0.002 0.000 0.200 1476 N C -0.107 175.383 175.510 -0.033 0.000 1.135 1476 N CA 0.045 53.077 53.050 -0.031 0.000 0.835 1476 N CB -0.039 38.435 38.487 -0.022 0.000 0.989 1476 N HN 0.211 nan 8.380 nan 0.000 0.478 1477 T N 1.718 116.259 114.554 -0.022 0.000 2.908 1477 T HA -0.038 4.313 4.350 0.002 0.000 0.301 1477 T C 0.325 174.989 174.700 -0.061 0.000 1.019 1477 T CA 0.435 62.524 62.100 -0.018 0.000 1.152 1477 T CB 0.469 69.338 68.868 0.002 0.000 0.966 1477 T HN 0.176 nan 8.240 nan 0.000 0.540 1478 E N 2.400 122.560 120.200 -0.065 0.000 2.283 1478 E HA 0.358 4.709 4.350 0.002 0.000 0.278 1478 E C -0.338 176.127 176.600 -0.226 0.000 1.027 1478 E CA -0.284 56.002 56.400 -0.190 0.000 0.843 1478 E CB 1.001 30.590 29.700 -0.185 0.000 1.062 1478 E HN 0.503 nan 8.360 nan 0.000 0.401 1479 I N 3.417 123.783 120.570 -0.340 0.000 2.418 1479 I HA 0.238 4.409 4.170 0.002 0.000 0.287 1479 I C -1.081 174.830 176.117 -0.343 0.000 1.008 1479 I CA -0.763 60.408 61.300 -0.215 0.000 1.104 1479 I CB 0.740 38.678 38.000 -0.103 0.000 1.264 1479 I HN 0.426 nan 8.210 nan 0.000 0.438 1480 Y N 3.908 124.217 120.300 0.016 0.000 2.335 1480 Y HA 0.534 5.085 4.550 0.001 0.000 0.338 1480 Y C 0.620 176.536 175.900 0.027 0.000 0.977 1480 Y CA -0.722 57.390 58.100 0.019 0.000 1.114 1480 Y CB 2.044 40.513 38.460 0.014 0.000 1.182 1480 Y HN 0.496 nan 8.280 nan 0.000 0.463 1481 T N -0.919 113.734 114.554 0.164 0.000 2.908 1481 T HA 0.776 5.127 4.350 0.002 0.000 0.290 1481 T C -0.638 174.129 174.700 0.111 0.000 1.034 1481 T CA -0.988 61.184 62.100 0.120 0.000 1.010 1481 T CB 1.913 70.835 68.868 0.090 0.000 1.068 1481 T HN 0.501 nan 8.240 nan 0.000 0.481 1482 S N 0.465 116.220 115.700 0.092 0.000 2.566 1482 S HA 0.401 4.872 4.470 0.002 0.000 0.273 1482 S C 0.180 174.821 174.600 0.069 0.000 1.157 1482 S CA -0.253 57.994 58.200 0.078 0.000 0.938 1482 S CB 0.851 64.091 63.200 0.067 0.000 1.087 1482 S HN 1.858 nan 8.310 nan 0.000 0.474 1483 C N 4.360 123.698 119.300 0.065 0.000 3.267 1483 C HA -0.083 4.378 4.460 0.002 0.000 0.260 1483 C C 0.188 175.217 174.990 0.064 0.000 1.396 1483 C CA 1.235 60.288 59.018 0.058 0.000 2.176 1483 C CB -3.000 24.770 27.740 0.049 0.000 1.417 1483 C HN 0.731 nan 8.230 nan 0.000 0.517 1484 S N 0.897 116.640 115.700 0.072 0.000 2.568 1484 S HA 0.910 5.381 4.470 0.002 0.000 0.293 1484 S C -0.044 174.599 174.600 0.071 0.000 1.089 1484 S CA 0.204 58.455 58.200 0.085 0.000 0.945 1484 S CB 2.406 65.674 63.200 0.112 0.000 1.077 1484 S HN 0.896 nan 8.310 nan 0.000 0.485 1485 T N -1.710 112.884 114.554 0.067 0.000 2.883 1485 T HA 0.752 5.103 4.350 0.002 0.000 0.296 1485 T C 0.042 174.755 174.700 0.022 0.000 1.117 1485 T CA -0.302 61.823 62.100 0.042 0.000 1.006 1485 T CB 1.244 70.132 68.868 0.033 0.000 1.191 1485 T HN 1.699 nan 8.240 nan 0.000 0.508 1486 A N 1.192 124.014 122.820 0.004 0.000 2.511 1486 A HA -0.041 4.280 4.320 0.002 0.000 0.297 1486 A C 0.158 177.706 177.584 -0.061 0.000 1.476 1486 A CA 0.172 52.193 52.037 -0.026 0.000 0.757 1486 A CB -2.230 16.749 19.000 -0.034 0.000 1.072 1486 A HN 0.757 nan 8.150 nan 0.000 0.413 1487 I N 0.352 120.899 120.570 -0.038 0.000 2.354 1487 I HA 0.351 4.522 4.170 0.002 0.000 0.292 1487 I C 0.272 176.349 176.117 -0.066 0.000 0.989 1487 I CA -0.500 60.763 61.300 -0.062 0.000 1.188 1487 I CB 1.318 39.331 38.000 0.022 0.000 1.342 1487 I HN 0.494 nan 8.210 nan 0.000 0.457 1488 N N 4.542 123.167 118.700 -0.124 0.000 2.238 1488 N HA 0.638 5.380 4.740 0.002 0.000 0.302 1488 N C -1.114 174.301 175.510 -0.158 0.000 1.072 1488 N CA -0.583 52.396 53.050 -0.119 0.000 0.792 1488 N CB 2.959 41.353 38.487 -0.153 0.000 1.425 1488 N HN 0.212 nan 8.380 nan 0.000 0.478 1489 V N 1.909 121.772 119.914 -0.086 0.000 2.448 1489 V HA 0.422 4.543 4.120 0.002 0.000 0.295 1489 V C -0.753 175.305 176.094 -0.060 0.000 1.025 1489 V CA -0.855 61.385 62.300 -0.099 0.000 0.859 1489 V CB 1.425 33.233 31.823 -0.026 0.000 0.988 1489 V HN 0.688 nan 8.190 nan 0.000 0.431 1490 N N 5.458 124.007 118.700 -0.251 0.000 2.417 1490 N HA 0.579 5.320 4.740 0.002 0.000 0.274 1490 N C -1.132 174.445 175.510 0.112 0.000 0.987 1490 N CA -0.383 52.563 53.050 -0.173 0.000 0.912 1490 N CB 2.513 40.570 38.487 -0.717 0.000 1.177 1490 N HN 0.488 nan 8.380 nan 0.000 0.490 1491 L N 2.898 124.325 121.223 0.339 0.000 2.317 1491 L HA 0.458 4.799 4.340 0.002 0.000 0.281 1491 L C -1.797 175.304 176.870 0.385 0.000 1.024 1491 L CA -1.854 53.189 54.840 0.338 0.000 0.810 1491 L CB 2.179 44.374 42.059 0.227 0.000 1.240 1491 L HN 0.244 nan 8.230 nan 0.000 0.427 1492 P HA 0.069 nan 4.420 nan 0.000 0.228 1492 P C 0.466 177.770 177.300 0.008 0.000 1.748 1492 P CA 0.278 63.352 63.100 -0.042 0.000 0.909 1492 P CB -0.397 31.211 31.700 -0.153 0.000 1.882 1493 I N -3.685 116.935 120.570 0.083 0.000 3.974 1493 I HA 0.427 4.598 4.170 0.002 0.000 0.334 1493 I C 0.588 176.741 176.117 0.060 0.000 1.437 1493 I CA -0.621 60.722 61.300 0.072 0.000 1.113 1493 I CB 0.508 38.574 38.000 0.110 0.000 1.063 1493 I HN -0.161 nan 8.210 nan 0.000 0.400 1494 G N 1.295 110.120 108.800 0.043 0.000 2.508 1494 G HA2 0.261 4.222 3.960 0.002 0.000 0.278 1494 G HA3 0.261 4.222 3.960 0.002 0.000 0.278 1494 G C -0.712 174.190 174.900 0.003 0.000 1.389 1494 G CA -0.294 44.822 45.100 0.026 0.000 1.050 1494 G HN 0.345 nan 8.290 nan 0.000 0.522 1495 E N -0.891 119.309 120.200 -0.001 0.000 2.331 1495 E HA 0.277 4.628 4.350 0.002 0.000 0.272 1495 E C -0.018 176.572 176.600 -0.018 0.000 1.036 1495 E CA 0.137 56.533 56.400 -0.008 0.000 0.864 1495 E CB 0.868 30.564 29.700 -0.006 0.000 1.035 1495 E HN 0.547 nan 8.360 nan 0.000 0.408 1496 D N 3.629 124.016 120.400 -0.022 0.000 2.746 1496 D HA -0.214 4.427 4.640 0.002 0.000 0.236 1496 D C -0.616 175.655 176.300 -0.049 0.000 1.129 1496 D CA 1.313 55.296 54.000 -0.029 0.000 0.691 1496 D CB -1.249 39.537 40.800 -0.022 0.000 1.077 1496 D HN 0.743 nan 8.370 nan 0.000 0.432 1497 D N -1.380 118.984 120.400 -0.059 0.000 3.006 1497 D HA -0.195 4.446 4.640 0.002 0.000 0.208 1497 D C -0.360 175.838 176.300 -0.169 0.000 1.116 1497 D CA 1.487 55.424 54.000 -0.104 0.000 0.998 1497 D CB -0.612 40.124 40.800 -0.106 0.000 1.124 1497 D HN 0.625 nan 8.370 nan 0.000 0.413 1498 D N -0.302 120.035 120.400 -0.105 0.000 2.449 1498 D HA 0.008 4.649 4.640 0.002 0.000 0.236 1498 D C 0.664 176.930 176.300 -0.056 0.000 1.149 1498 D CA 0.368 54.317 54.000 -0.085 0.000 0.878 1498 D CB 0.205 40.999 40.800 -0.010 0.000 1.198 1498 D HN 0.118 nan 8.370 nan 0.000 0.446 1499 Y N 0.133 120.471 120.300 0.062 0.000 2.379 1499 Y HA 0.227 4.778 4.550 0.002 0.000 0.337 1499 Y C 0.696 176.615 175.900 0.032 0.000 1.238 1499 Y CA -0.191 57.957 58.100 0.080 0.000 1.405 1499 Y CB 0.771 39.318 38.460 0.145 0.000 1.310 1499 Y HN -0.036 nan 8.280 nan 0.000 0.569 1500 V N 2.627 122.681 119.914 0.233 0.000 2.577 1500 V HA 0.212 4.334 4.120 0.002 0.000 0.303 1500 V C -0.455 175.571 176.094 -0.114 0.000 1.042 1500 V CA -1.341 60.963 62.300 0.006 0.000 0.872 1500 V CB 1.681 33.495 31.823 -0.015 0.000 0.998 1500 V HN 0.715 nan 8.190 nan 0.000 0.423 1501 E N 3.485 123.530 120.200 -0.258 0.000 2.283 1501 E HA 0.492 4.843 4.350 0.002 0.000 0.278 1501 E C -1.709 174.581 176.600 -0.517 0.000 1.027 1501 E CA -0.411 55.828 56.400 -0.269 0.000 0.843 1501 E CB 0.912 30.501 29.700 -0.185 0.000 1.062 1501 E HN 0.521 nan 8.360 nan 0.000 0.401 1502 F N 5.321 125.222 119.950 -0.082 0.000 2.500 1502 F HA 0.330 4.858 4.527 0.002 0.000 0.349 1502 F C -2.172 173.585 175.800 -0.071 0.000 1.127 1502 F CA -2.222 55.740 58.000 -0.064 0.000 0.998 1502 F CB 1.702 40.668 39.000 -0.058 0.000 1.237 1502 F HN 0.296 nan 8.300 nan 0.000 0.439 1503 P HA 0.118 nan 4.420 nan 0.000 0.276 1503 P C -0.422 176.910 177.300 0.052 0.000 1.230 1503 P CA -0.152 62.962 63.100 0.023 0.000 0.776 1503 P CB 0.636 32.336 31.700 0.001 0.000 0.888 1504 I N 5.511 126.102 120.570 0.034 0.000 2.352 1504 I HA 0.181 4.352 4.170 0.002 0.000 0.290 1504 I C -1.584 174.558 176.117 0.041 0.000 1.036 1504 I CA -2.874 58.447 61.300 0.036 0.000 1.336 1504 I CB 0.026 38.043 38.000 0.028 0.000 1.407 1504 I HN 0.229 nan 8.210 nan 0.000 0.497 1505 P HA 0.128 nan 4.420 nan 0.000 0.267 1505 P C -0.145 177.196 177.300 0.069 0.000 1.200 1505 P CA 0.047 63.184 63.100 0.061 0.000 0.772 1505 P CB 1.323 33.053 31.700 0.050 0.000 0.855 1506 E N 0.050 120.302 120.200 0.086 0.000 2.485 1506 E HA 0.055 4.406 4.350 0.002 0.000 0.213 1506 E C 0.380 177.029 176.600 0.082 0.000 0.923 1506 E CA 0.023 56.468 56.400 0.076 0.000 1.054 1506 E CB 0.532 30.268 29.700 0.061 0.000 1.077 1506 E HN 0.541 nan 8.360 nan 0.000 0.509 1507 Q N 0.398 120.264 119.800 0.110 0.000 2.297 1507 Q HA 0.565 4.906 4.340 0.002 0.000 0.268 1507 Q C -0.619 175.445 176.000 0.106 0.000 1.045 1507 Q CA -0.385 55.472 55.803 0.090 0.000 0.861 1507 Q CB 2.414 31.171 28.738 0.032 0.000 1.344 1507 Q HN -0.005 nan 8.270 nan 0.000 0.452 1508 M N 1.052 120.674 119.600 0.036 0.000 2.591 1508 M HA 0.450 4.931 4.480 0.002 0.000 0.306 1508 M C -0.832 175.286 176.300 -0.304 0.000 1.190 1508 M CA -0.699 54.542 55.300 -0.098 0.000 0.889 1508 M CB 2.515 35.066 32.600 -0.082 0.000 1.728 1508 M HN 0.300 nan 8.290 nan 0.000 0.458 1509 K N 2.038 122.194 120.400 -0.406 0.000 2.270 1509 K HA 0.489 4.810 4.320 0.002 0.000 0.255 1509 K C -1.695 174.538 176.600 -0.610 0.000 0.936 1509 K CA -0.524 55.551 56.287 -0.353 0.000 0.809 1509 K CB 1.176 33.647 32.500 -0.048 0.000 1.131 1509 K HN 0.773 nan 8.250 nan 0.000 0.427 1510 H N 0.956 119.996 119.070 -0.050 0.000 2.667 1510 H HA 0.367 4.924 4.556 0.002 0.000 0.353 1510 H C -0.871 174.314 175.328 -0.239 0.000 1.072 1510 H CA -0.766 55.152 56.048 -0.217 0.000 1.214 1510 H CB 2.017 31.745 29.762 -0.056 0.000 1.600 1510 H HN 0.793 nan 8.280 nan 0.000 0.527 1511 S N 1.833 117.283 115.700 -0.418 0.000 2.595 1511 S HA 0.388 4.859 4.470 0.002 0.000 0.270 1511 S C -1.458 173.067 174.600 -0.125 0.000 1.145 1511 S CA -1.021 57.108 58.200 -0.119 0.000 0.825 1511 S CB 1.851 65.057 63.200 0.010 0.000 1.107 1511 S HN 0.366 nan 8.310 nan 0.000 0.461 1512 F N 1.975 122.005 119.950 0.133 0.000 2.411 1512 F HA 0.753 5.281 4.527 0.002 0.000 0.350 1512 F C 0.104 175.947 175.800 0.072 0.000 1.114 1512 F CA 0.549 58.658 58.000 0.182 0.000 1.135 1512 F CB 0.777 39.938 39.000 0.267 0.000 1.120 1512 F HN 1.104 nan 8.300 nan 0.000 0.495 1513 A N 4.254 126.825 122.820 -0.416 0.000 2.566 1513 A HA 0.468 4.789 4.320 0.002 0.000 0.297 1513 A C -0.846 176.529 177.584 -0.349 0.000 1.059 1513 A CA -0.695 51.202 52.037 -0.234 0.000 0.691 1513 A CB 0.782 19.717 19.000 -0.109 0.000 1.282 1513 A HN 0.768 nan 8.150 nan 0.000 0.401 1514 D N 1.066 121.357 120.400 -0.182 0.000 2.689 1514 D HA -0.187 4.454 4.640 0.002 0.000 0.237 1514 D C 1.128 177.305 176.300 -0.204 0.000 1.148 1514 D CA 2.662 56.580 54.000 -0.138 0.000 0.656 1514 D CB -1.357 39.377 40.800 -0.111 0.000 1.050 1514 D HN 2.275 nan 8.370 nan 0.000 0.426 1515 G N -0.311 108.333 108.800 -0.260 0.000 2.168 1515 G HA2 -0.370 3.591 3.960 0.002 0.000 0.263 1515 G HA3 -0.370 3.591 3.960 0.002 0.000 0.263 1515 G C 0.291 174.925 174.900 -0.444 0.000 0.977 1515 G CA 1.076 46.079 45.100 -0.162 0.000 0.659 1515 G HN 0.691 nan 8.290 nan 0.000 0.533 1516 K N -1.035 118.815 120.400 -0.916 0.000 2.527 1516 K HA 0.613 4.934 4.320 0.002 0.000 0.260 1516 K C -1.318 174.959 176.600 -0.539 0.000 0.937 1516 K CA -1.180 54.776 56.287 -0.551 0.000 0.826 1516 K CB 1.292 33.675 32.500 -0.196 0.000 1.359 1516 K HN 0.099 nan 8.250 nan 0.000 0.434 1517 F N 4.645 124.493 119.950 -0.170 0.000 2.424 1517 F HA 0.337 4.865 4.527 0.002 0.000 0.356 1517 F C -0.590 175.221 175.800 0.018 0.000 1.110 1517 F CA 0.062 58.086 58.000 0.040 0.000 1.161 1517 F CB 0.499 39.635 39.000 0.227 0.000 1.115 1517 F HN 0.324 nan 8.300 nan 0.000 0.507 1518 K N 3.755 123.863 120.400 -0.488 0.000 2.375 1518 K HA 0.697 5.018 4.320 0.002 0.000 0.249 1518 K C -1.219 175.174 176.600 -0.344 0.000 0.942 1518 K CA -1.058 55.048 56.287 -0.301 0.000 0.806 1518 K CB 1.962 34.352 32.500 -0.183 0.000 1.227 1518 K HN 0.419 nan 8.250 nan 0.000 0.430 1519 S N 0.120 115.753 115.700 -0.113 0.000 2.578 1519 S HA 0.847 5.318 4.470 0.002 0.000 0.301 1519 S C -1.083 173.478 174.600 -0.065 0.000 1.091 1519 S CA -0.717 57.480 58.200 -0.005 0.000 1.032 1519 S CB 1.616 64.965 63.200 0.248 0.000 1.064 1519 S HN 0.796 nan 8.310 nan 0.000 0.508 1520 A N 1.338 124.081 122.820 -0.128 0.000 2.612 1520 A HA 0.675 4.996 4.320 0.002 0.000 0.293 1520 A C -1.144 176.396 177.584 -0.073 0.000 1.075 1520 A CA -0.647 51.340 52.037 -0.083 0.000 0.680 1520 A CB 0.709 19.659 19.000 -0.083 0.000 1.279 1520 A HN 0.572 nan 8.150 nan 0.000 0.411 1521 V N 1.518 121.412 119.914 -0.032 0.000 2.572 1521 V HA 0.228 4.349 4.120 0.002 0.000 0.291 1521 V C 0.134 176.236 176.094 0.013 0.000 1.039 1521 V CA 0.258 62.558 62.300 0.001 0.000 1.055 1521 V CB 0.415 32.234 31.823 -0.007 0.000 0.969 1521 V HN 0.747 nan 8.190 nan 0.000 0.482 1522 F N 5.004 124.919 119.950 -0.058 0.000 2.456 1522 F HA 0.422 4.950 4.527 0.001 0.000 0.358 1522 F C 0.315 176.113 175.800 -0.004 0.000 1.095 1522 F CA 0.224 58.200 58.000 -0.039 0.000 1.216 1522 F CB 0.537 39.514 39.000 -0.037 0.000 1.125 1522 F HN 0.490 nan 8.300 nan 0.000 0.549 1523 E N 5.380 124.981 120.200 -0.998 0.000 2.224 1523 E HA 0.148 4.499 4.350 0.002 0.000 0.265 1523 E C -1.435 174.591 176.600 -0.957 0.000 0.878 1523 E CA -0.653 55.327 56.400 -0.700 0.000 0.759 1523 E CB 1.064 30.558 29.700 -0.344 0.000 1.164 1523 E HN 0.852 nan 8.360 nan 0.000 0.414 1524 H N 0.000 118.679 119.070 -0.651 0.000 2.539 1524 H HA 0.000 4.557 4.556 0.002 0.000 0.296 1524 H CA 0.000 55.858 56.048 -0.317 0.000 1.023 1524 H CB 0.000 29.771 29.762 0.015 0.000 1.292 1524 H HN 0.000 nan 8.280 nan 0.000 0.496