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 3kat_1_A DATA FIRST_RESID 1379 DATA SEQUENCE LHFVDQYREQ LIARVTSVEV VLDKLHGQVL SQEQYERVLA ENTRPSQXRK DATA SEQUENCE LFSLSQSWDR KCKDGLYQAL KETHPHLIXE LWEK 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 1379 L HA 0.000 nan 4.340 nan 0.000 0.249 1379 L C 0.000 177.039 176.870 0.282 0.000 1.165 1379 L CA 0.000 54.943 54.840 0.172 0.000 0.813 1379 L CB 0.000 42.074 42.059 0.026 0.000 0.961 1380 H N 2.746 121.900 119.070 0.140 0.000 2.566 1380 H HA -0.188 4.368 4.556 0.000 0.000 0.285 1380 H C 1.157 176.569 175.328 0.140 0.000 1.041 1380 H CA 1.642 57.762 56.048 0.119 0.000 1.207 1380 H CB 0.309 30.119 29.762 0.081 0.000 1.353 1380 H HN 0.612 nan 8.280 nan 0.000 0.604 1381 F N 0.835 120.833 119.950 0.080 0.000 2.146 1381 F HA -0.176 4.351 4.527 0.000 0.000 0.298 1381 F C 2.300 178.184 175.800 0.140 0.000 1.096 1381 F CA 1.423 59.428 58.000 0.008 0.000 1.275 1381 F CB -0.506 38.368 39.000 -0.210 0.000 1.008 1381 F HN 0.081 nan 8.300 nan 0.000 0.480 1382 V N -2.025 118.123 119.914 0.390 0.000 2.548 1382 V HA -0.163 3.957 4.120 0.000 0.000 0.249 1382 V C 1.941 178.153 176.094 0.195 0.000 1.055 1382 V CA 2.097 64.639 62.300 0.403 0.000 1.065 1382 V CB -0.885 31.300 31.823 0.604 0.000 0.681 1382 V HN 0.193 nan 8.190 nan 0.000 0.462 1383 D N 0.098 120.614 120.400 0.193 0.000 2.097 1383 D HA -0.152 4.489 4.640 0.000 0.000 0.197 1383 D C 2.185 178.437 176.300 -0.080 0.000 0.984 1383 D CA 2.049 56.109 54.000 0.100 0.000 0.826 1383 D CB -0.157 40.820 40.800 0.294 0.000 0.973 1383 D HN 0.704 nan 8.370 nan 0.000 0.460 1384 Q N -0.382 119.307 119.800 -0.184 0.000 1.967 1384 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 1384 Q C 0.882 176.549 176.000 -0.556 0.000 0.985 1384 Q CA 1.248 56.773 55.803 -0.463 0.000 0.839 1384 Q CB -0.225 28.072 28.738 -0.736 0.000 0.906 1384 Q HN 0.303 nan 8.270 nan 0.000 0.423 1385 Y N 0.928 120.937 120.300 -0.484 0.000 2.581 1385 Y HA 0.125 4.675 4.550 0.000 0.000 0.346 1385 Y C 1.652 177.347 175.900 -0.342 0.000 1.147 1385 Y CA 0.042 57.875 58.100 -0.445 0.000 1.353 1385 Y CB -0.371 37.697 38.460 -0.654 0.000 1.187 1385 Y HN 0.213 nan 8.280 nan 0.000 0.505 1386 R N 1.748 122.065 120.500 -0.304 0.000 2.109 1386 R HA -0.238 4.102 4.340 0.000 0.000 0.227 1386 R C 2.017 178.063 176.300 -0.423 0.000 1.132 1386 R CA 2.430 58.193 56.100 -0.561 0.000 0.907 1386 R CB -0.224 29.637 30.300 -0.731 0.000 0.825 1386 R HN 0.621 nan 8.270 nan 0.000 0.432 1387 E N -0.023 119.993 120.200 -0.307 0.000 2.331 1387 E HA -0.250 4.100 4.350 0.000 0.000 0.199 1387 E C 1.834 178.393 176.600 -0.069 0.000 1.008 1387 E CA 1.269 57.570 56.400 -0.165 0.000 0.843 1387 E CB -0.094 29.525 29.700 -0.134 0.000 0.761 1387 E HN 0.501 nan 8.360 nan 0.000 0.507 1388 Q N 0.535 120.301 119.800 -0.057 0.000 2.245 1388 Q HA 0.087 4.428 4.340 0.000 0.000 0.201 1388 Q C 2.042 178.073 176.000 0.052 0.000 0.955 1388 Q CA 0.842 56.648 55.803 0.004 0.000 0.870 1388 Q CB 0.077 28.833 28.738 0.031 0.000 0.945 1388 Q HN 0.354 nan 8.270 nan 0.000 0.461 1389 L N -0.428 120.853 121.223 0.097 0.000 2.131 1389 L HA -0.033 4.308 4.340 0.000 0.000 0.206 1389 L C 1.969 178.974 176.870 0.225 0.000 1.087 1389 L CA 0.633 55.597 54.840 0.207 0.000 0.767 1389 L CB -0.306 41.979 42.059 0.376 0.000 0.917 1389 L HN 0.227 nan 8.230 nan 0.000 0.441 1390 I N 0.464 121.168 120.570 0.224 0.000 2.335 1390 I HA -0.268 3.902 4.170 0.000 0.000 0.251 1390 I C 2.054 178.238 176.117 0.112 0.000 1.129 1390 I CA 1.325 62.745 61.300 0.200 0.000 1.402 1390 I CB -0.278 37.810 38.000 0.146 0.000 1.069 1390 I HN 0.220 nan 8.210 nan 0.000 0.424 1391 A N -0.181 122.684 122.820 0.075 0.000 2.500 1391 A HA 0.283 4.603 4.320 0.000 0.000 0.267 1391 A C 1.718 179.322 177.584 0.034 0.000 1.290 1391 A CA -0.178 51.886 52.037 0.045 0.000 0.928 1391 A CB -0.092 18.922 19.000 0.025 0.000 1.066 1391 A HN 0.304 nan 8.150 nan 0.000 0.516 1392 R N -1.664 118.863 120.500 0.045 0.000 2.637 1392 R HA 0.149 4.489 4.340 0.000 0.000 0.262 1392 R C -0.593 175.688 176.300 -0.032 0.000 0.959 1392 R CA 0.046 56.145 56.100 -0.001 0.000 1.061 1392 R CB 0.808 31.101 30.300 -0.012 0.000 1.610 1392 R HN 0.221 nan 8.270 nan 0.000 0.548 1393 V N 3.077 123.039 119.914 0.080 0.000 2.450 1393 V HA -0.057 4.063 4.120 0.000 0.000 0.281 1393 V C 1.599 177.811 176.094 0.197 0.000 1.019 1393 V CA 0.964 63.402 62.300 0.230 0.000 1.062 1393 V CB 1.001 32.986 31.823 0.270 0.000 0.979 1393 V HN 0.448 nan 8.190 nan 0.000 0.477 1394 T N 1.084 115.776 114.554 0.229 0.000 2.925 1394 T HA -0.027 4.323 4.350 0.000 0.000 0.245 1394 T C 1.184 175.977 174.700 0.155 0.000 1.025 1394 T CA 0.577 62.764 62.100 0.146 0.000 1.149 1394 T CB -0.094 68.826 68.868 0.086 0.000 0.866 1394 T HN 0.473 nan 8.240 nan 0.000 0.437 1395 S N 1.994 117.814 115.700 0.199 0.000 3.456 1395 S HA 0.286 4.756 4.470 0.000 0.000 0.229 1395 S C 1.592 176.216 174.600 0.040 0.000 1.416 1395 S CA -0.354 57.895 58.200 0.082 0.000 1.197 1395 S CB -0.554 62.674 63.200 0.047 0.000 1.201 1395 S HN 0.303 nan 8.310 nan 0.000 0.479 1396 V N 1.963 121.910 119.914 0.054 0.000 2.278 1396 V HA -0.302 3.818 4.120 0.000 0.000 0.251 1396 V C 2.426 178.521 176.094 0.001 0.000 1.062 1396 V CA 1.928 64.243 62.300 0.026 0.000 1.038 1396 V CB -0.576 31.260 31.823 0.022 0.000 0.646 1396 V HN 0.663 nan 8.190 nan 0.000 0.447 1397 E N -0.165 120.035 120.200 -0.001 0.000 2.021 1397 E HA -0.251 4.100 4.350 0.000 0.000 0.200 1397 E C 2.274 178.888 176.600 0.023 0.000 1.015 1397 E CA 1.747 58.144 56.400 -0.006 0.000 0.824 1397 E CB -0.734 28.966 29.700 -0.001 0.000 0.762 1397 E HN 0.474 nan 8.360 nan 0.000 0.454 1398 V N 1.312 121.236 119.914 0.015 0.000 2.913 1398 V HA -0.124 3.996 4.120 0.000 0.000 0.260 1398 V C 2.080 178.174 176.094 -0.001 0.000 1.098 1398 V CA 0.980 63.287 62.300 0.012 0.000 1.121 1398 V CB 0.167 31.986 31.823 -0.007 0.000 0.714 1398 V HN 0.115 nan 8.190 nan 0.000 0.487 1399 V N -0.696 119.210 119.914 -0.014 0.000 2.788 1399 V HA -0.020 4.100 4.120 0.000 0.000 0.251 1399 V C 2.045 178.150 176.094 0.019 0.000 1.068 1399 V CA 1.476 63.755 62.300 -0.036 0.000 1.090 1399 V CB 0.317 32.097 31.823 -0.071 0.000 0.710 1399 V HN 0.522 nan 8.190 nan 0.000 0.467 1400 L N -0.424 120.838 121.223 0.067 0.000 2.307 1400 L HA 0.071 4.411 4.340 0.000 0.000 0.211 1400 L C 1.997 179.058 176.870 0.317 0.000 1.099 1400 L CA 1.282 56.219 54.840 0.162 0.000 0.816 1400 L CB -0.677 41.440 42.059 0.096 0.000 0.952 1400 L HN 0.260 nan 8.230 nan 0.000 0.455 1401 D N 0.291 120.837 120.400 0.243 0.000 2.149 1401 D HA -0.195 4.445 4.640 0.000 0.000 0.198 1401 D C 2.049 178.399 176.300 0.084 0.000 0.990 1401 D CA 1.227 55.330 54.000 0.172 0.000 0.839 1401 D CB 0.019 40.866 40.800 0.078 0.000 0.948 1401 D HN 0.312 nan 8.370 nan 0.000 0.460 1402 K N -0.009 120.426 120.400 0.059 0.000 2.167 1402 K HA 0.083 4.403 4.320 0.000 0.000 0.203 1402 K C 2.105 178.719 176.600 0.024 0.000 1.052 1402 K CA 0.340 56.639 56.287 0.020 0.000 0.956 1402 K CB 0.076 32.568 32.500 -0.013 0.000 0.735 1402 K HN 0.148 nan 8.250 nan 0.000 0.451 1403 L N 0.433 121.689 121.223 0.056 0.000 2.478 1403 L HA -0.093 4.248 4.340 0.000 0.000 0.223 1403 L C 2.322 179.217 176.870 0.042 0.000 1.140 1403 L CA 0.530 55.388 54.840 0.029 0.000 0.842 1403 L CB -0.536 41.554 42.059 0.052 0.000 0.953 1403 L HN 0.268 nan 8.230 nan 0.000 0.452 1404 H N 1.001 120.052 119.070 -0.032 0.000 2.252 1404 H HA -0.194 4.362 4.556 0.000 0.000 0.292 1404 H C 2.046 177.298 175.328 -0.128 0.000 1.082 1404 H CA 2.047 58.008 56.048 -0.146 0.000 1.229 1404 H CB -0.292 29.223 29.762 -0.412 0.000 1.353 1404 H HN 0.204 nan 8.280 nan 0.000 0.488 1405 G N -1.094 107.592 108.800 -0.189 0.000 2.776 1405 G HA2 -0.085 3.875 3.960 0.000 0.000 0.209 1405 G HA3 -0.085 3.875 3.960 0.000 0.000 0.209 1405 G C 1.045 175.837 174.900 -0.181 0.000 1.145 1405 G CA 0.850 45.813 45.100 -0.228 0.000 0.791 1405 G HN 0.695 nan 8.290 nan 0.000 0.530 1406 Q N -1.285 118.414 119.800 -0.167 0.000 2.451 1406 Q HA -0.001 4.339 4.340 0.000 0.000 0.216 1406 Q C 2.070 177.953 176.000 -0.196 0.000 0.746 1406 Q CA 0.954 56.665 55.803 -0.154 0.000 0.940 1406 Q CB -0.543 28.120 28.738 -0.124 0.000 1.311 1406 Q HN 0.511 nan 8.270 nan 0.000 0.481 1407 V N 0.507 120.278 119.914 -0.238 0.000 2.535 1407 V HA 0.240 4.360 4.120 0.000 0.000 0.246 1407 V C 0.894 176.773 176.094 -0.359 0.000 1.045 1407 V CA 0.723 62.768 62.300 -0.425 0.000 1.058 1407 V CB -0.414 31.089 31.823 -0.534 0.000 0.689 1407 V HN 0.308 nan 8.190 nan 0.000 0.461 1408 L N 0.182 121.331 121.223 -0.123 0.000 2.386 1408 L HA 0.884 5.224 4.340 0.000 0.000 0.271 1408 L C 0.138 177.013 176.870 0.008 0.000 0.993 1408 L CA -0.312 54.566 54.840 0.063 0.000 0.819 1408 L CB 1.387 43.578 42.059 0.220 0.000 1.294 1408 L HN 0.230 nan 8.230 nan 0.000 0.414 1409 S N 1.065 116.792 115.700 0.046 0.000 2.634 1409 S HA 0.161 4.631 4.470 0.000 0.000 0.254 1409 S C 0.971 175.591 174.600 0.033 0.000 1.299 1409 S CA 0.681 58.876 58.200 -0.009 0.000 0.974 1409 S CB 0.542 63.762 63.200 0.033 0.000 1.001 1409 S HN 0.902 nan 8.310 nan 0.000 0.584 1410 Q N 0.512 120.326 119.800 0.023 0.000 2.016 1410 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 1410 Q C 2.099 178.217 176.000 0.196 0.000 0.978 1410 Q CA 2.353 58.245 55.803 0.149 0.000 0.833 1410 Q CB -0.766 28.038 28.738 0.111 0.000 0.895 1410 Q HN 0.920 nan 8.270 nan 0.000 0.427 1411 E N -0.449 119.824 120.200 0.123 0.000 2.160 1411 E HA -0.251 4.099 4.350 0.000 0.000 0.195 1411 E C 1.960 178.630 176.600 0.115 0.000 0.991 1411 E CA 1.558 58.022 56.400 0.105 0.000 0.810 1411 E CB 0.012 29.755 29.700 0.071 0.000 0.742 1411 E HN 0.555 nan 8.360 nan 0.000 0.466 1412 Q N -1.174 118.709 119.800 0.138 0.000 2.062 1412 Q HA -0.148 4.193 4.340 0.000 0.000 0.196 1412 Q C 1.836 177.936 176.000 0.167 0.000 0.967 1412 Q CA 1.202 57.089 55.803 0.139 0.000 0.832 1412 Q CB -0.282 28.556 28.738 0.167 0.000 0.899 1412 Q HN 0.390 nan 8.270 nan 0.000 0.442 1413 Y N 2.562 122.924 120.300 0.103 0.000 2.069 1413 Y HA -0.319 4.231 4.550 0.000 0.000 0.278 1413 Y C 1.913 177.861 175.900 0.080 0.000 1.175 1413 Y CA 2.370 60.544 58.100 0.124 0.000 1.134 1413 Y CB -0.086 38.516 38.460 0.237 0.000 0.965 1413 Y HN 0.185 nan 8.280 nan 0.000 0.498 1414 E N -0.679 119.577 120.200 0.094 0.000 2.285 1414 E HA -0.103 4.247 4.350 0.000 0.000 0.194 1414 E C 2.234 178.811 176.600 -0.039 0.000 0.997 1414 E CA 0.659 57.040 56.400 -0.032 0.000 0.845 1414 E CB -0.310 29.435 29.700 0.074 0.000 0.782 1414 E HN 0.472 nan 8.360 nan 0.000 0.491 1415 R N 0.874 121.377 120.500 0.005 0.000 2.073 1415 R HA -0.091 4.249 4.340 0.000 0.000 0.234 1415 R C 2.555 178.839 176.300 -0.026 0.000 1.134 1415 R CA 1.469 57.569 56.100 0.000 0.000 0.952 1415 R CB -0.454 29.859 30.300 0.023 0.000 0.850 1415 R HN 0.133 nan 8.270 nan 0.000 0.433 1416 V N 0.963 120.854 119.914 -0.038 0.000 2.667 1416 V HA -0.086 4.034 4.120 0.000 0.000 0.252 1416 V C 1.718 177.755 176.094 -0.095 0.000 1.065 1416 V CA 1.174 63.444 62.300 -0.052 0.000 1.083 1416 V CB -0.137 31.665 31.823 -0.035 0.000 0.692 1416 V HN 0.267 nan 8.190 nan 0.000 0.468 1417 L N 0.408 121.533 121.223 -0.163 0.000 2.313 1417 L HA 0.184 4.525 4.340 0.000 0.000 0.214 1417 L C 2.567 179.371 176.870 -0.110 0.000 1.119 1417 L CA 1.979 56.701 54.840 -0.196 0.000 0.809 1417 L CB -1.252 40.590 42.059 -0.362 0.000 0.933 1417 L HN 0.447 nan 8.230 nan 0.000 0.449 1418 A N -0.673 122.101 122.820 -0.076 0.000 1.930 1418 A HA -0.113 4.207 4.320 0.000 0.000 0.217 1418 A C 0.977 178.542 177.584 -0.032 0.000 1.175 1418 A CA 0.420 52.431 52.037 -0.043 0.000 0.627 1418 A CB -0.329 18.655 19.000 -0.026 0.000 0.815 1418 A HN 0.378 nan 8.150 nan 0.000 0.443 1419 E N 0.610 120.791 120.200 -0.032 0.000 2.502 1419 E HA -0.050 4.300 4.350 0.000 0.000 0.261 1419 E C 0.323 176.912 176.600 -0.019 0.000 0.974 1419 E CA 0.127 56.515 56.400 -0.020 0.000 0.936 1419 E CB 0.175 29.866 29.700 -0.016 0.000 0.926 1419 E HN 0.572 nan 8.360 nan 0.000 0.459 1420 N N 1.000 119.694 118.700 -0.011 0.000 2.048 1420 N HA -0.087 4.653 4.740 0.000 0.000 0.193 1420 N C 0.127 175.635 175.510 -0.005 0.000 1.061 1420 N CA 1.150 54.195 53.050 -0.009 0.000 0.849 1420 N CB 0.134 38.618 38.487 -0.005 0.000 1.044 1420 N HN 0.447 nan 8.380 nan 0.000 0.429 1421 T N 0.015 114.570 114.554 0.000 0.000 2.795 1421 T HA -0.008 4.342 4.350 0.000 0.000 0.314 1421 T C 1.098 175.804 174.700 0.009 0.000 1.069 1421 T CA -0.245 61.858 62.100 0.006 0.000 1.071 1421 T CB 1.226 70.099 68.868 0.009 0.000 0.988 1421 T HN 0.221 nan 8.240 nan 0.000 0.543 1422 R N 1.574 122.083 120.500 0.016 0.000 2.066 1422 R HA -0.046 4.295 4.340 0.000 0.000 0.232 1422 R C -0.521 175.800 176.300 0.035 0.000 1.131 1422 R CA 1.108 57.222 56.100 0.024 0.000 0.955 1422 R CB -1.117 29.202 30.300 0.030 0.000 0.851 1422 R HN 0.567 nan 8.270 nan 0.000 0.432 1423 P HA 0.019 nan 4.420 nan 0.000 0.222 1423 P C 0.750 178.079 177.300 0.047 0.000 1.153 1423 P CA 1.171 64.301 63.100 0.051 0.000 0.798 1423 P CB 0.189 31.913 31.700 0.042 0.000 0.796 1424 S N -0.224 115.494 115.700 0.029 0.000 2.368 1424 S HA -0.116 4.354 4.470 0.000 0.000 0.225 1424 S C 1.379 175.991 174.600 0.020 0.000 1.030 1424 S CA 0.839 59.052 58.200 0.022 0.000 0.999 1424 S CB -0.578 62.628 63.200 0.011 0.000 0.844 1424 S HN 0.356 nan 8.310 nan 0.000 0.459 1428 K N 1.430 121.862 120.400 0.053 0.000 2.097 1428 K HA -0.046 4.274 4.320 0.000 0.000 0.206 1428 K C 1.806 178.405 176.600 -0.002 0.000 1.049 1428 K CA 1.740 58.038 56.287 0.018 0.000 0.933 1428 K CB -0.387 32.114 32.500 0.002 0.000 0.717 1428 K HN 0.212 nan 8.250 nan 0.000 0.442 1429 L N -0.212 120.997 121.223 -0.024 0.000 1.994 1429 L HA -0.046 4.294 4.340 0.000 0.000 0.208 1429 L C 1.845 178.634 176.870 -0.136 0.000 1.071 1429 L CA 1.731 56.521 54.840 -0.082 0.000 0.745 1429 L CB -0.619 41.347 42.059 -0.155 0.000 0.892 1429 L HN 0.149 nan 8.230 nan 0.000 0.431 1430 F N -0.161 119.773 119.950 -0.026 0.000 2.307 1430 F HA -0.164 4.364 4.527 0.001 0.000 0.301 1430 F C 2.558 178.251 175.800 -0.177 0.000 1.076 1430 F CA 1.295 59.244 58.000 -0.086 0.000 1.383 1430 F CB -0.924 38.056 39.000 -0.034 0.000 1.055 1430 F HN 0.105 nan 8.300 nan 0.000 0.526 1431 S N -0.122 115.587 115.700 0.016 0.000 2.423 1431 S HA -0.130 4.340 4.470 0.000 0.000 0.231 1431 S C 1.800 176.287 174.600 -0.187 0.000 1.014 1431 S CA 0.819 58.984 58.200 -0.059 0.000 0.965 1431 S CB -0.270 62.907 63.200 -0.038 0.000 0.785 1431 S HN 0.178 nan 8.310 nan 0.000 0.495 1432 L N 1.398 122.435 121.223 -0.309 0.000 2.492 1432 L HA 0.201 4.541 4.340 0.000 0.000 0.223 1432 L C 2.103 178.302 176.870 -1.119 0.000 1.132 1432 L CA 0.726 55.232 54.840 -0.557 0.000 0.850 1432 L CB -0.981 40.801 42.059 -0.461 0.000 0.966 1432 L HN 0.111 nan 8.230 nan 0.000 0.454 1433 S N -0.491 114.583 115.700 -1.044 0.000 2.462 1433 S HA -0.208 4.263 4.470 0.000 0.000 0.243 1433 S C 1.846 176.154 174.600 -0.486 0.000 1.003 1433 S CA 0.667 58.201 58.200 -1.111 0.000 0.970 1433 S CB -0.250 62.730 63.200 -0.368 0.000 0.762 1433 S HN 0.476 nan 8.310 nan 0.000 0.510 1434 Q N 0.931 120.526 119.800 -0.342 0.000 2.325 1434 Q HA -0.126 4.214 4.340 0.000 0.000 0.211 1434 Q C 1.936 177.905 176.000 -0.051 0.000 0.988 1434 Q CA 1.581 57.297 55.803 -0.146 0.000 0.887 1434 Q CB -0.450 28.215 28.738 -0.121 0.000 0.915 1434 Q HN 0.760 nan 8.270 nan 0.000 0.440 1435 S N -2.998 112.688 115.700 -0.023 0.000 2.666 1435 S HA 0.120 4.590 4.470 0.000 0.000 0.239 1435 S C 0.203 175.073 174.600 0.451 0.000 1.031 1435 S CA -0.686 57.626 58.200 0.187 0.000 1.015 1435 S CB -0.219 63.098 63.200 0.195 0.000 0.981 1435 S HN 0.261 nan 8.310 nan 0.000 0.547 1436 W N 3.853 125.179 121.300 0.044 0.000 2.223 1436 W HA 0.221 4.881 4.660 0.000 0.000 0.334 1436 W C -0.045 176.502 176.519 0.046 0.000 1.334 1436 W CA -0.699 56.676 57.345 0.051 0.000 1.246 1436 W CB 0.473 29.979 29.460 0.076 0.000 1.184 1436 W HN 0.350 nan 8.180 nan 0.000 0.563 1437 D N 1.415 121.951 120.400 0.227 0.000 2.654 1437 D HA 0.184 4.824 4.640 0.000 0.000 0.255 1437 D C 0.798 177.155 176.300 0.094 0.000 1.101 1437 D CA -0.812 53.266 54.000 0.130 0.000 1.116 1437 D CB 0.464 41.311 40.800 0.079 0.000 1.348 1437 D HN 0.178 nan 8.370 nan 0.000 0.609 1438 R N -0.184 120.358 120.500 0.070 0.000 2.303 1438 R HA -0.120 4.220 4.340 0.000 0.000 0.225 1438 R C 1.121 177.440 176.300 0.031 0.000 1.114 1438 R CA 1.557 57.693 56.100 0.060 0.000 1.007 1438 R CB -0.218 30.110 30.300 0.048 0.000 0.861 1438 R HN 0.203 nan 8.270 nan 0.000 0.471 1439 K N -1.732 118.670 120.400 0.002 0.000 2.168 1439 K HA 0.118 4.438 4.320 0.000 0.000 0.201 1439 K C 1.978 178.517 176.600 -0.102 0.000 1.049 1439 K CA 1.202 57.466 56.287 -0.038 0.000 0.974 1439 K CB -0.418 32.053 32.500 -0.048 0.000 0.792 1439 K HN 0.062 nan 8.250 nan 0.000 0.463 1440 C N 1.008 120.206 119.300 -0.171 0.000 2.543 1440 C HA 0.031 4.491 4.460 0.000 0.000 0.281 1440 C C 2.169 176.979 174.990 -0.300 0.000 1.276 1440 C CA 0.452 59.209 59.018 -0.436 0.000 1.700 1440 C CB -0.407 26.849 27.740 -0.807 0.000 2.093 1440 C HN 0.441 nan 8.230 nan 0.000 0.488 1441 K N 0.697 121.079 120.400 -0.030 0.000 2.281 1441 K HA -0.172 4.148 4.320 0.000 0.000 0.203 1441 K C 1.169 177.876 176.600 0.179 0.000 1.046 1441 K CA 1.534 57.941 56.287 0.200 0.000 0.938 1441 K CB -0.182 32.504 32.500 0.310 0.000 0.737 1441 K HN 0.487 nan 8.250 nan 0.000 0.458 1442 D N -0.591 119.868 120.400 0.099 0.000 2.162 1442 D HA -0.028 4.612 4.640 0.000 0.000 0.205 1442 D C 1.893 178.274 176.300 0.136 0.000 0.964 1442 D CA 0.967 55.049 54.000 0.136 0.000 0.847 1442 D CB -0.185 40.663 40.800 0.079 0.000 0.988 1442 D HN 0.237 nan 8.370 nan 0.000 0.480 1443 G N 0.995 109.805 108.800 0.016 0.000 2.446 1443 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 1443 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 1443 G C 1.579 176.478 174.900 -0.001 0.000 1.168 1443 G CA 0.911 45.996 45.100 -0.024 0.000 0.771 1443 G HN 0.278 nan 8.290 nan 0.000 0.551 1444 L N -0.367 120.859 121.223 0.005 0.000 2.013 1444 L HA -0.130 4.210 4.340 0.000 0.000 0.212 1444 L C 2.544 179.472 176.870 0.097 0.000 1.073 1444 L CA 2.331 57.201 54.840 0.050 0.000 0.753 1444 L CB -0.892 41.240 42.059 0.122 0.000 0.890 1444 L HN 0.355 nan 8.230 nan 0.000 0.432 1445 Y N 0.055 120.402 120.300 0.079 0.000 2.128 1445 Y HA -0.331 4.220 4.550 0.001 0.000 0.284 1445 Y C 2.752 178.660 175.900 0.013 0.000 1.154 1445 Y CA 2.298 60.444 58.100 0.078 0.000 1.149 1445 Y CB -0.535 37.970 38.460 0.074 0.000 0.976 1445 Y HN 0.443 nan 8.280 nan 0.000 0.505 1446 Q N 0.762 120.533 119.800 -0.049 0.000 2.030 1446 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 1446 Q C 2.423 178.309 176.000 -0.189 0.000 0.986 1446 Q CA 2.441 58.166 55.803 -0.131 0.000 0.843 1446 Q CB -0.965 27.777 28.738 0.007 0.000 0.904 1446 Q HN 0.567 nan 8.270 nan 0.000 0.420 1447 A N 0.091 122.836 122.820 -0.124 0.000 1.908 1447 A HA -0.166 4.154 4.320 0.000 0.000 0.218 1447 A C 2.200 179.669 177.584 -0.191 0.000 1.181 1447 A CA 1.583 53.545 52.037 -0.126 0.000 0.627 1447 A CB -0.883 18.070 19.000 -0.079 0.000 0.818 1447 A HN 0.464 nan 8.150 nan 0.000 0.445 1448 L N -0.778 120.319 121.223 -0.210 0.000 2.012 1448 L HA -0.239 4.102 4.340 0.000 0.000 0.210 1448 L C 2.651 179.351 176.870 -0.284 0.000 1.073 1448 L CA 2.087 56.781 54.840 -0.243 0.000 0.748 1448 L CB -0.454 41.538 42.059 -0.112 0.000 0.891 1448 L HN 0.448 nan 8.230 nan 0.000 0.431 1449 K N 0.153 120.331 120.400 -0.370 0.000 2.152 1449 K HA -0.204 4.116 4.320 0.000 0.000 0.206 1449 K C 1.887 178.370 176.600 -0.196 0.000 1.048 1449 K CA 1.534 57.635 56.287 -0.311 0.000 0.933 1449 K CB 0.104 32.331 32.500 -0.456 0.000 0.721 1449 K HN 0.425 nan 8.250 nan 0.000 0.447 1450 E N -0.735 119.349 120.200 -0.193 0.000 2.060 1450 E HA -0.081 4.269 4.350 0.000 0.000 0.189 1450 E C 1.959 178.468 176.600 -0.152 0.000 0.974 1450 E CA 1.292 57.606 56.400 -0.142 0.000 0.808 1450 E CB -0.056 29.572 29.700 -0.119 0.000 0.768 1450 E HN 0.246 nan 8.360 nan 0.000 0.453 1451 T N 0.978 115.403 114.554 -0.216 0.000 2.545 1451 T HA -0.160 4.191 4.350 0.000 0.000 0.261 1451 T C 0.471 175.047 174.700 -0.207 0.000 1.097 1451 T CA 1.923 63.864 62.100 -0.265 0.000 1.189 1451 T CB -0.348 68.235 68.868 -0.475 0.000 0.863 1451 T HN 0.393 nan 8.240 nan 0.000 0.405 1452 H N -0.668 118.365 119.070 -0.062 0.000 2.991 1452 H HA 0.413 4.970 4.556 0.000 0.000 0.304 1452 H C -2.374 172.906 175.328 -0.079 0.000 1.040 1452 H CA -2.818 53.188 56.048 -0.071 0.000 1.410 1452 H CB 0.692 30.445 29.762 -0.016 0.000 1.529 1452 H HN 0.038 nan 8.280 nan 0.000 0.509 1453 P HA -0.205 nan 4.420 nan 0.000 0.217 1453 P C 0.856 178.198 177.300 0.070 0.000 1.151 1453 P CA 1.279 64.361 63.100 -0.030 0.000 0.828 1453 P CB 0.402 32.024 31.700 -0.129 0.000 0.788 1454 H N -0.458 118.666 119.070 0.091 0.000 2.460 1454 H HA -0.098 4.458 4.556 0.000 0.000 0.297 1454 H C 2.066 177.433 175.328 0.066 0.000 1.103 1454 H CA 0.849 56.937 56.048 0.067 0.000 1.292 1454 H CB -0.983 28.804 29.762 0.042 0.000 1.376 1454 H HN 0.134 nan 8.280 nan 0.000 0.531 1455 L N 1.095 122.425 121.223 0.179 0.000 1.993 1455 L HA 0.055 4.395 4.340 0.000 0.000 0.206 1455 L C 1.468 178.431 176.870 0.156 0.000 1.074 1455 L CA 0.884 55.789 54.840 0.109 0.000 0.746 1455 L CB -0.663 41.403 42.059 0.011 0.000 0.896 1455 L HN 0.202 nan 8.230 nan 0.000 0.435 1459 L N 0.887 122.137 121.223 0.045 0.000 2.240 1459 L HA 0.101 4.441 4.340 0.000 0.000 0.211 1459 L C 1.872 178.557 176.870 -0.309 0.000 1.106 1459 L CA 1.221 55.943 54.840 -0.198 0.000 0.793 1459 L CB -0.403 41.459 42.059 -0.327 0.000 0.927 1459 L HN 0.353 nan 8.230 nan 0.000 0.446 1460 W N 0.245 121.514 121.300 -0.051 0.000 2.453 1460 W HA -0.068 4.592 4.660 -0.000 0.000 0.289 1460 W C 2.247 178.788 176.519 0.036 0.000 1.215 1460 W CA 0.892 58.244 57.345 0.011 0.000 1.297 1460 W CB -0.171 29.326 29.460 0.063 0.000 1.113 1460 W HN 0.224 nan 8.180 nan 0.000 0.551 1461 E N 0.146 120.506 120.200 0.268 0.000 2.265 1461 E HA -0.143 4.207 4.350 0.000 0.000 0.196 1461 E C 1.216 177.904 176.600 0.147 0.000 0.996 1461 E CA 0.876 57.381 56.400 0.175 0.000 0.832 1461 E CB 0.025 29.799 29.700 0.123 0.000 0.756 1461 E HN 0.009 nan 8.360 nan 0.000 0.491 1462 K N 0.000 120.484 120.400 0.140 0.000 2.780 1462 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1462 K CA 0.000 56.375 56.287 0.147 0.000 0.838 1462 K CB 0.000 32.590 32.500 0.150 0.000 1.064 1462 K HN 0.000 nan 8.250 nan 0.000 0.543