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 1p3f_1_H DATA FIRST_RESID 1428 DATA SEQUENCE KSRKESYAIY VYKVLKQVHP DTGISSKAMS IMNSFVNDVF ERIAGEASRL DATA SEQUENCE AHYNKRSTIT SREIQTAVRL LLPGELAKHA VSEGTKAVTK YTSAK 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 1428 K HA 0.000 nan 4.320 nan 0.000 0.191 1428 K C 0.000 176.593 176.600 -0.012 0.000 0.988 1428 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 1428 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 1429 S N 2.876 118.569 115.700 -0.012 0.000 2.673 1429 S HA -0.027 4.444 4.470 0.001 0.000 0.308 1429 S C 0.527 175.117 174.600 -0.018 0.000 1.246 1429 S CA -0.157 58.034 58.200 -0.015 0.000 1.077 1429 S CB 0.059 63.250 63.200 -0.015 0.000 0.814 1429 S HN 0.403 nan 8.310 nan 0.000 0.503 1430 R N 1.602 122.090 120.500 -0.021 0.000 3.026 1430 R HA 0.150 4.491 4.340 0.001 0.000 0.284 1430 R C 0.396 176.679 176.300 -0.028 0.000 1.013 1430 R CA 0.132 56.218 56.100 -0.025 0.000 1.188 1430 R CB 0.201 30.485 30.300 -0.028 0.000 1.151 1430 R HN 0.429 nan 8.270 nan 0.000 0.514 1431 K N 1.543 121.924 120.400 -0.032 0.000 2.865 1431 K HA 0.115 4.436 4.320 0.001 0.000 0.215 1431 K C -1.127 175.444 176.600 -0.049 0.000 1.120 1431 K CA -0.109 56.156 56.287 -0.036 0.000 1.037 1431 K CB 0.866 33.351 32.500 -0.025 0.000 1.233 1431 K HN 0.542 nan 8.250 nan 0.000 0.577 1432 E N 0.766 120.923 120.200 -0.071 0.000 2.436 1432 E HA 0.077 4.427 4.350 0.001 0.000 0.262 1432 E C -0.150 176.371 176.600 -0.131 0.000 1.063 1432 E CA 0.582 56.921 56.400 -0.103 0.000 0.944 1432 E CB 0.798 30.410 29.700 -0.146 0.000 0.950 1432 E HN 0.515 nan 8.360 nan 0.000 0.444 1433 S N 1.590 117.202 115.700 -0.146 0.000 2.611 1433 S HA 0.199 4.670 4.470 0.001 0.000 0.268 1433 S C -0.858 173.673 174.600 -0.114 0.000 1.156 1433 S CA -0.706 57.413 58.200 -0.136 0.000 0.817 1433 S CB 0.281 63.477 63.200 -0.006 0.000 1.122 1433 S HN 0.506 nan 8.310 nan 0.000 0.466 1434 Y N 1.415 121.793 120.300 0.130 0.000 2.466 1434 Y HA 0.357 4.908 4.550 0.001 0.000 0.272 1434 Y C 2.374 178.466 175.900 0.320 0.000 1.169 1434 Y CA 0.341 58.596 58.100 0.259 0.000 1.285 1434 Y CB -0.266 38.274 38.460 0.133 0.000 1.078 1434 Y HN 0.815 nan 8.280 nan 0.000 0.523 1435 A N 1.126 124.118 122.820 0.286 0.000 1.948 1435 A HA -0.229 4.091 4.320 0.001 0.000 0.220 1435 A C 2.084 179.758 177.584 0.149 0.000 1.177 1435 A CA 2.108 54.265 52.037 0.201 0.000 0.636 1435 A CB -1.092 17.973 19.000 0.109 0.000 0.815 1435 A HN 0.672 nan 8.150 nan 0.000 0.449 1436 I N -4.615 115.965 120.570 0.017 0.000 2.830 1436 I HA -0.108 4.062 4.170 0.001 0.000 0.263 1436 I C 1.929 177.898 176.117 -0.247 0.000 1.230 1436 I CA 1.105 62.288 61.300 -0.195 0.000 1.480 1436 I CB -0.450 37.288 38.000 -0.436 0.000 1.095 1436 I HN 0.287 nan 8.210 nan 0.000 0.455 1437 Y N 0.983 121.380 120.300 0.162 0.000 2.389 1437 Y HA 0.107 4.658 4.550 0.001 0.000 0.292 1437 Y C 2.630 178.624 175.900 0.156 0.000 1.117 1437 Y CA 0.566 58.761 58.100 0.157 0.000 1.195 1437 Y CB -0.759 37.806 38.460 0.174 0.000 1.076 1437 Y HN -0.121 nan 8.280 nan 0.000 0.548 1438 V N -0.081 120.046 119.914 0.355 0.000 2.250 1438 V HA -0.388 3.732 4.120 0.001 0.000 0.250 1438 V C 2.056 178.260 176.094 0.184 0.000 1.060 1438 V CA 2.392 64.835 62.300 0.239 0.000 1.030 1438 V CB -0.949 31.013 31.823 0.230 0.000 0.643 1438 V HN 0.449 nan 8.190 nan 0.000 0.445 1439 Y N 0.991 121.336 120.300 0.075 0.000 2.081 1439 Y HA -0.290 4.261 4.550 0.001 0.000 0.280 1439 Y C 2.597 178.518 175.900 0.034 0.000 1.163 1439 Y CA 2.148 60.272 58.100 0.039 0.000 1.135 1439 Y CB -0.264 38.201 38.460 0.009 0.000 0.970 1439 Y HN 0.170 nan 8.280 nan 0.000 0.498 1440 K N -0.653 119.860 120.400 0.188 0.000 2.034 1440 K HA -0.228 4.092 4.320 0.001 0.000 0.214 1440 K C 1.909 178.520 176.600 0.018 0.000 1.051 1440 K CA 2.207 58.552 56.287 0.096 0.000 0.931 1440 K CB -0.760 31.800 32.500 0.101 0.000 0.715 1440 K HN 0.225 nan 8.250 nan 0.000 0.446 1441 V N 2.001 121.948 119.914 0.055 0.000 2.332 1441 V HA -0.255 3.866 4.120 0.001 0.000 0.248 1441 V C 2.286 178.361 176.094 -0.032 0.000 1.055 1441 V CA 1.624 63.941 62.300 0.029 0.000 1.038 1441 V CB -0.633 31.230 31.823 0.067 0.000 0.651 1441 V HN 0.288 nan 8.190 nan 0.000 0.450 1442 L N 0.464 121.646 121.223 -0.068 0.000 1.990 1442 L HA -0.181 4.159 4.340 0.001 0.000 0.213 1442 L C 2.398 179.181 176.870 -0.146 0.000 1.072 1442 L CA 2.100 56.869 54.840 -0.118 0.000 0.755 1442 L CB -0.858 41.080 42.059 -0.202 0.000 0.889 1442 L HN 0.110 nan 8.230 nan 0.000 0.432 1443 K N -0.155 120.104 120.400 -0.235 0.000 2.147 1443 K HA -0.189 4.132 4.320 0.001 0.000 0.205 1443 K C 2.159 178.705 176.600 -0.090 0.000 1.049 1443 K CA 1.463 57.644 56.287 -0.176 0.000 0.936 1443 K CB -0.553 31.832 32.500 -0.192 0.000 0.722 1443 K HN 0.619 nan 8.250 nan 0.000 0.446 1444 Q N 0.361 120.118 119.800 -0.072 0.000 2.437 1444 Q HA -0.050 4.290 4.340 0.001 0.000 0.210 1444 Q C 1.372 177.323 176.000 -0.082 0.000 0.972 1444 Q CA 0.581 56.354 55.803 -0.051 0.000 0.903 1444 Q CB 0.407 29.129 28.738 -0.026 0.000 0.967 1444 Q HN 0.027 nan 8.270 nan 0.000 0.486 1445 V N -1.306 118.537 119.914 -0.118 0.000 3.013 1445 V HA 0.050 4.170 4.120 0.001 0.000 0.238 1445 V C 0.147 176.030 176.094 -0.351 0.000 1.161 1445 V CA 0.522 62.683 62.300 -0.231 0.000 1.170 1445 V CB 0.608 32.285 31.823 -0.242 0.000 0.917 1445 V HN 0.223 nan 8.190 nan 0.000 0.478 1446 H N -0.380 118.650 119.070 -0.066 0.000 2.488 1446 H HA 0.295 4.851 4.556 0.001 0.000 0.237 1446 H C -2.128 173.154 175.328 -0.077 0.000 1.395 1446 H CA -1.778 54.233 56.048 -0.062 0.000 1.491 1446 H CB 1.244 30.967 29.762 -0.064 0.000 1.567 1446 H HN 0.220 nan 8.280 nan 0.000 0.508 1447 P HA -0.130 nan 4.420 nan 0.000 0.220 1447 P C 0.738 178.038 177.300 -0.001 0.000 1.144 1447 P CA 1.327 64.423 63.100 -0.007 0.000 0.800 1447 P CB 0.510 32.209 31.700 -0.002 0.000 0.772 1448 D N -2.333 118.079 120.400 0.020 0.000 2.395 1448 D HA 0.072 4.713 4.640 0.001 0.000 0.213 1448 D C 0.181 176.478 176.300 -0.004 0.000 1.110 1448 D CA 0.480 54.486 54.000 0.010 0.000 0.835 1448 D CB 0.252 41.060 40.800 0.012 0.000 0.965 1448 D HN 0.164 nan 8.370 nan 0.000 0.505 1449 T N 0.188 114.734 114.554 -0.013 0.000 2.907 1449 T HA 0.578 4.929 4.350 0.001 0.000 0.284 1449 T C 0.515 175.197 174.700 -0.030 0.000 1.004 1449 T CA -0.603 61.473 62.100 -0.039 0.000 1.063 1449 T CB 2.296 71.115 68.868 -0.080 0.000 0.992 1449 T HN -0.002 nan 8.240 nan 0.000 0.483 1450 G N 0.478 109.277 108.800 -0.002 0.000 2.644 1450 G HA2 0.757 4.718 3.960 0.001 0.000 0.307 1450 G HA3 0.757 4.718 3.960 0.001 0.000 0.307 1450 G C -1.513 173.420 174.900 0.055 0.000 1.250 1450 G CA -0.777 44.358 45.100 0.058 0.000 0.996 1450 G HN 0.838 nan 8.290 nan 0.000 0.489 1451 I N 0.492 121.128 120.570 0.110 0.000 2.534 1451 I HA 0.459 4.630 4.170 0.001 0.000 0.288 1451 I C 0.556 176.719 176.117 0.075 0.000 1.077 1451 I CA -0.684 60.664 61.300 0.079 0.000 1.051 1451 I CB 1.896 39.955 38.000 0.098 0.000 1.234 1451 I HN 0.694 nan 8.210 nan 0.000 0.425 1452 S N 4.294 120.021 115.700 0.045 0.000 2.572 1452 S HA -0.003 4.467 4.470 0.001 0.000 0.267 1452 S C 1.291 175.916 174.600 0.041 0.000 1.361 1452 S CA 0.489 58.711 58.200 0.036 0.000 1.009 1452 S CB 1.359 64.572 63.200 0.022 0.000 0.888 1452 S HN 0.884 nan 8.310 nan 0.000 0.553 1453 S N 2.137 117.856 115.700 0.032 0.000 2.338 1453 S HA -0.135 4.336 4.470 0.001 0.000 0.218 1453 S C 1.772 176.393 174.600 0.035 0.000 1.032 1453 S CA 1.348 59.568 58.200 0.032 0.000 0.999 1453 S CB -0.875 62.337 63.200 0.020 0.000 0.905 1453 S HN 0.800 nan 8.310 nan 0.000 0.439 1454 K N 1.262 121.679 120.400 0.028 0.000 2.144 1454 K HA -0.161 4.160 4.320 0.001 0.000 0.209 1454 K C 2.424 179.045 176.600 0.035 0.000 1.047 1454 K CA 1.348 57.652 56.287 0.029 0.000 0.927 1454 K CB -0.644 31.869 32.500 0.021 0.000 0.716 1454 K HN 0.547 nan 8.250 nan 0.000 0.454 1455 A N 1.384 124.224 122.820 0.034 0.000 1.865 1455 A HA -0.244 4.076 4.320 0.001 0.000 0.217 1455 A C 2.147 179.763 177.584 0.054 0.000 1.191 1455 A CA 1.903 53.961 52.037 0.035 0.000 0.623 1455 A CB -0.524 18.494 19.000 0.029 0.000 0.826 1455 A HN 0.276 nan 8.150 nan 0.000 0.444 1456 M N 0.208 119.849 119.600 0.068 0.000 2.195 1456 M HA -0.130 4.351 4.480 0.001 0.000 0.260 1456 M C 2.212 178.570 176.300 0.097 0.000 1.066 1456 M CA 2.146 57.501 55.300 0.093 0.000 1.089 1456 M CB -0.654 32.002 32.600 0.095 0.000 1.377 1456 M HN 0.433 nan 8.290 nan 0.000 0.411 1457 S N -0.594 115.152 115.700 0.077 0.000 2.406 1457 S HA -0.033 4.438 4.470 0.001 0.000 0.228 1457 S C 1.856 176.510 174.600 0.090 0.000 1.020 1457 S CA 1.123 59.370 58.200 0.077 0.000 0.965 1457 S CB -0.370 62.864 63.200 0.056 0.000 0.798 1457 S HN 0.580 nan 8.310 nan 0.000 0.488 1458 I N 1.372 121.989 120.570 0.079 0.000 2.133 1458 I HA -0.162 4.009 4.170 0.001 0.000 0.238 1458 I C 2.505 178.700 176.117 0.129 0.000 1.074 1458 I CA 1.070 62.422 61.300 0.087 0.000 1.342 1458 I CB -0.300 37.731 38.000 0.052 0.000 1.053 1458 I HN 0.303 nan 8.210 nan 0.000 0.404 1459 M N 0.255 119.925 119.600 0.116 0.000 2.143 1459 M HA -0.277 4.204 4.480 0.001 0.000 0.258 1459 M C 2.029 178.473 176.300 0.240 0.000 1.071 1459 M CA 1.768 57.167 55.300 0.166 0.000 1.088 1459 M CB -1.834 30.844 32.600 0.129 0.000 1.360 1459 M HN 0.311 nan 8.290 nan 0.000 0.404 1460 N N 0.294 119.115 118.700 0.203 0.000 2.106 1460 N HA -0.084 4.657 4.740 0.001 0.000 0.188 1460 N C 1.566 177.201 175.510 0.208 0.000 1.029 1460 N CA 1.876 55.068 53.050 0.237 0.000 0.848 1460 N CB -0.095 38.513 38.487 0.201 0.000 1.007 1460 N HN 0.217 nan 8.380 nan 0.000 0.423 1461 S N -0.301 115.502 115.700 0.172 0.000 2.383 1461 S HA -0.104 4.367 4.470 0.001 0.000 0.229 1461 S C 1.581 176.278 174.600 0.161 0.000 1.030 1461 S CA 0.877 59.163 58.200 0.144 0.000 1.002 1461 S CB -0.571 62.702 63.200 0.122 0.000 0.829 1461 S HN 0.477 nan 8.310 nan 0.000 0.467 1462 F N 2.824 122.796 119.950 0.037 0.000 2.069 1462 F HA -0.162 4.366 4.527 0.002 0.000 0.298 1462 F C 2.121 177.918 175.800 -0.006 0.000 1.113 1462 F CA 1.202 59.210 58.000 0.015 0.000 1.214 1462 F CB -0.802 38.200 39.000 0.004 0.000 0.978 1462 F HN -0.014 nan 8.300 nan 0.000 0.474 1463 V N 1.100 120.956 119.914 -0.096 0.000 2.295 1463 V HA -0.342 3.778 4.120 0.001 0.000 0.246 1463 V C 2.331 178.277 176.094 -0.245 0.000 1.049 1463 V CA 2.178 64.248 62.300 -0.382 0.000 1.024 1463 V CB -1.023 30.458 31.823 -0.570 0.000 0.648 1463 V HN 0.377 nan 8.190 nan 0.000 0.447 1464 N N 0.275 118.968 118.700 -0.011 0.000 2.104 1464 N HA -0.206 4.535 4.740 0.001 0.000 0.190 1464 N C 1.679 177.219 175.510 0.051 0.000 1.024 1464 N CA 1.964 55.069 53.050 0.092 0.000 0.853 1464 N CB -0.443 38.119 38.487 0.124 0.000 1.008 1464 N HN 0.643 nan 8.380 nan 0.000 0.424 1465 D N 0.644 121.025 120.400 -0.031 0.000 2.077 1465 D HA -0.086 4.555 4.640 0.001 0.000 0.193 1465 D C 2.010 178.243 176.300 -0.112 0.000 0.989 1465 D CA 0.917 54.889 54.000 -0.046 0.000 0.831 1465 D CB -0.208 40.567 40.800 -0.042 0.000 0.979 1465 D HN -0.082 nan 8.370 nan 0.000 0.449 1466 V N 0.420 120.152 119.914 -0.304 0.000 2.278 1466 V HA -0.270 3.850 4.120 0.001 0.000 0.251 1466 V C 2.306 178.316 176.094 -0.141 0.000 1.062 1466 V CA 2.074 64.195 62.300 -0.298 0.000 1.038 1466 V CB -0.897 30.619 31.823 -0.511 0.000 0.646 1466 V HN 0.276 nan 8.190 nan 0.000 0.447 1467 F N 1.115 120.925 119.950 -0.233 0.000 2.045 1467 F HA -0.315 4.212 4.527 0.001 0.000 0.297 1467 F C 2.437 178.181 175.800 -0.093 0.000 1.114 1467 F CA 2.569 60.484 58.000 -0.142 0.000 1.207 1467 F CB -0.420 38.531 39.000 -0.082 0.000 0.964 1467 F HN 0.195 nan 8.300 nan 0.000 0.486 1468 E N -0.211 120.085 120.200 0.161 0.000 2.070 1468 E HA -0.270 4.081 4.350 0.001 0.000 0.197 1468 E C 2.310 178.851 176.600 -0.100 0.000 1.004 1468 E CA 1.921 58.351 56.400 0.050 0.000 0.805 1468 E CB -0.180 29.579 29.700 0.098 0.000 0.744 1468 E HN 0.444 nan 8.360 nan 0.000 0.451 1469 R N 0.236 120.680 120.500 -0.093 0.000 2.070 1469 R HA -0.134 4.207 4.340 0.001 0.000 0.233 1469 R C 2.494 178.705 176.300 -0.147 0.000 1.137 1469 R CA 1.384 57.423 56.100 -0.102 0.000 0.945 1469 R CB -0.551 29.700 30.300 -0.082 0.000 0.845 1469 R HN 0.235 nan 8.270 nan 0.000 0.430 1470 I N 1.043 121.496 120.570 -0.196 0.000 2.099 1470 I HA -0.294 3.876 4.170 0.001 0.000 0.239 1470 I C 2.788 178.743 176.117 -0.269 0.000 1.066 1470 I CA 1.404 62.576 61.300 -0.214 0.000 1.324 1470 I CB -0.728 37.132 38.000 -0.233 0.000 1.037 1470 I HN 0.198 nan 8.210 nan 0.000 0.401 1471 A N 1.239 123.795 122.820 -0.441 0.000 1.915 1471 A HA -0.258 4.063 4.320 0.001 0.000 0.220 1471 A C 2.428 179.880 177.584 -0.221 0.000 1.198 1471 A CA 2.471 54.262 52.037 -0.409 0.000 0.647 1471 A CB -1.704 16.928 19.000 -0.613 0.000 0.825 1471 A HN 0.533 nan 8.150 nan 0.000 0.456 1472 G N -0.827 107.866 108.800 -0.178 0.000 2.446 1472 G HA2 -0.292 3.669 3.960 0.001 0.000 0.217 1472 G HA3 -0.292 3.669 3.960 0.001 0.000 0.217 1472 G C 1.465 176.296 174.900 -0.115 0.000 1.168 1472 G CA 1.488 46.517 45.100 -0.117 0.000 0.771 1472 G HN 0.582 nan 8.290 nan 0.000 0.551 1473 E N 0.836 120.969 120.200 -0.110 0.000 2.051 1473 E HA -0.004 4.347 4.350 0.001 0.000 0.192 1473 E C 2.767 179.297 176.600 -0.118 0.000 0.991 1473 E CA 1.476 57.819 56.400 -0.095 0.000 0.799 1473 E CB -0.628 29.029 29.700 -0.072 0.000 0.748 1473 E HN 0.300 nan 8.360 nan 0.000 0.449 1474 A N 0.139 122.885 122.820 -0.122 0.000 1.892 1474 A HA -0.271 4.049 4.320 0.001 0.000 0.218 1474 A C 2.425 179.946 177.584 -0.104 0.000 1.188 1474 A CA 2.478 54.447 52.037 -0.114 0.000 0.631 1474 A CB -1.341 17.582 19.000 -0.129 0.000 0.822 1474 A HN 0.376 nan 8.150 nan 0.000 0.447 1475 S N -0.492 115.156 115.700 -0.087 0.000 2.365 1475 S HA -0.284 4.187 4.470 0.001 0.000 0.221 1475 S C 2.162 176.776 174.600 0.022 0.000 1.037 1475 S CA 1.771 59.972 58.200 0.001 0.000 1.060 1475 S CB -0.459 62.733 63.200 -0.013 0.000 0.974 1475 S HN 0.605 nan 8.310 nan 0.000 0.427 1476 R N 0.410 120.803 120.500 -0.179 0.000 2.136 1476 R HA -0.152 4.189 4.340 0.001 0.000 0.242 1476 R C 2.471 178.320 176.300 -0.752 0.000 1.131 1476 R CA 2.127 57.926 56.100 -0.502 0.000 0.937 1476 R CB -0.992 29.032 30.300 -0.460 0.000 0.863 1476 R HN 0.446 nan 8.270 nan 0.000 0.435 1477 L N -0.025 120.929 121.223 -0.448 0.000 1.978 1477 L HA -0.308 4.033 4.340 0.001 0.000 0.218 1477 L C 2.728 179.490 176.870 -0.181 0.000 1.075 1477 L CA 1.710 56.388 54.840 -0.269 0.000 0.767 1477 L CB -0.737 41.261 42.059 -0.102 0.000 0.890 1477 L HN 0.381 nan 8.230 nan 0.000 0.434 1478 A N -0.916 121.821 122.820 -0.139 0.000 1.892 1478 A HA -0.275 4.045 4.320 0.001 0.000 0.218 1478 A C 2.040 179.521 177.584 -0.172 0.000 1.188 1478 A CA 1.880 53.829 52.037 -0.146 0.000 0.631 1478 A CB -1.064 17.820 19.000 -0.193 0.000 0.822 1478 A HN 0.545 nan 8.150 nan 0.000 0.447 1479 H N -2.257 116.716 119.070 -0.162 0.000 2.387 1479 H HA -0.170 4.386 4.556 0.001 0.000 0.299 1479 H C 2.052 177.395 175.328 0.025 0.000 1.099 1479 H CA 1.907 57.904 56.048 -0.085 0.000 1.315 1479 H CB -0.307 29.395 29.762 -0.100 0.000 1.380 1479 H HN 0.631 nan 8.280 nan 0.000 0.513 1480 Y N 1.470 121.829 120.300 0.098 0.000 2.128 1480 Y HA -0.135 4.415 4.550 0.001 0.000 0.284 1480 Y C 1.998 177.911 175.900 0.022 0.000 1.154 1480 Y CA 0.605 58.735 58.100 0.049 0.000 1.149 1480 Y CB -0.603 37.875 38.460 0.030 0.000 0.976 1480 Y HN 0.221 nan 8.280 nan 0.000 0.505 1481 N N 1.147 119.943 118.700 0.160 0.000 2.413 1481 N HA -0.028 4.712 4.740 0.001 0.000 0.207 1481 N C -0.287 175.238 175.510 0.024 0.000 1.206 1481 N CA 0.166 53.262 53.050 0.076 0.000 0.832 1481 N CB -0.210 38.306 38.487 0.050 0.000 1.037 1481 N HN 0.337 nan 8.380 nan 0.000 0.467 1482 K N 0.939 121.352 120.400 0.022 0.000 3.356 1482 K HA -0.223 4.098 4.320 0.001 0.000 0.270 1482 K C -0.371 176.198 176.600 -0.052 0.000 0.901 1482 K CA 0.721 56.998 56.287 -0.016 0.000 0.688 1482 K CB -0.949 31.555 32.500 0.006 0.000 1.460 1482 K HN 0.304 nan 8.250 nan 0.000 0.458 1483 R N -0.279 120.164 120.500 -0.095 0.000 2.664 1483 R HA 0.259 4.600 4.340 0.001 0.000 0.286 1483 R C 0.688 176.895 176.300 -0.154 0.000 0.967 1483 R CA -0.606 55.435 56.100 -0.098 0.000 0.933 1483 R CB 1.657 31.910 30.300 -0.078 0.000 1.146 1483 R HN 0.043 nan 8.270 nan 0.000 0.468 1484 S N 0.075 115.708 115.700 -0.113 0.000 2.486 1484 S HA 0.017 4.488 4.470 0.001 0.000 0.220 1484 S C 0.490 175.028 174.600 -0.103 0.000 1.011 1484 S CA 0.530 58.659 58.200 -0.117 0.000 0.921 1484 S CB 0.470 63.628 63.200 -0.071 0.000 0.785 1484 S HN 0.520 nan 8.310 nan 0.000 0.517 1485 T N 2.300 116.804 114.554 -0.084 0.000 2.797 1485 T HA 0.521 4.872 4.350 0.001 0.000 0.279 1485 T C -0.326 174.334 174.700 -0.066 0.000 0.991 1485 T CA -0.372 61.690 62.100 -0.063 0.000 0.979 1485 T CB 1.351 70.193 68.868 -0.043 0.000 0.943 1485 T HN 0.082 nan 8.240 nan 0.000 0.444 1486 I N 4.189 124.723 120.570 -0.060 0.000 2.337 1486 I HA 0.263 4.433 4.170 0.001 0.000 0.291 1486 I C 1.234 177.320 176.117 -0.051 0.000 1.046 1486 I CA -0.175 61.088 61.300 -0.061 0.000 1.324 1486 I CB 0.746 38.708 38.000 -0.064 0.000 1.409 1486 I HN 0.736 nan 8.210 nan 0.000 0.494 1487 T N 0.684 115.210 114.554 -0.048 0.000 2.844 1487 T HA 0.270 4.620 4.350 0.001 0.000 0.274 1487 T C 1.224 175.898 174.700 -0.043 0.000 0.991 1487 T CA -0.101 61.976 62.100 -0.039 0.000 0.983 1487 T CB 1.319 70.170 68.868 -0.028 0.000 1.310 1487 T HN 0.503 nan 8.240 nan 0.000 0.596 1488 S N 0.100 115.779 115.700 -0.036 0.000 2.382 1488 S HA -0.151 4.320 4.470 0.001 0.000 0.228 1488 S C 2.064 176.644 174.600 -0.033 0.000 1.027 1488 S CA 0.887 59.064 58.200 -0.037 0.000 0.991 1488 S CB -0.769 62.415 63.200 -0.027 0.000 0.823 1488 S HN 0.737 nan 8.310 nan 0.000 0.469 1489 R N 1.899 122.383 120.500 -0.026 0.000 2.115 1489 R HA -0.169 4.172 4.340 0.001 0.000 0.239 1489 R C 2.047 178.329 176.300 -0.030 0.000 1.133 1489 R CA 2.180 58.266 56.100 -0.022 0.000 0.935 1489 R CB -0.916 29.372 30.300 -0.019 0.000 0.853 1489 R HN 0.405 nan 8.270 nan 0.000 0.433 1490 E N -0.006 120.171 120.200 -0.039 0.000 2.058 1490 E HA -0.138 4.213 4.350 0.001 0.000 0.194 1490 E C 1.920 178.484 176.600 -0.060 0.000 0.997 1490 E CA 1.375 57.745 56.400 -0.050 0.000 0.801 1490 E CB -0.271 29.391 29.700 -0.063 0.000 0.746 1490 E HN 0.305 nan 8.360 nan 0.000 0.450 1491 I N 0.784 121.314 120.570 -0.067 0.000 2.264 1491 I HA -0.268 3.903 4.170 0.001 0.000 0.248 1491 I C 2.401 178.483 176.117 -0.059 0.000 1.111 1491 I CA 1.379 62.632 61.300 -0.079 0.000 1.382 1491 I CB -1.046 36.905 38.000 -0.082 0.000 1.060 1491 I HN 0.257 nan 8.210 nan 0.000 0.418 1492 Q N 0.582 120.356 119.800 -0.043 0.000 2.016 1492 Q HA -0.176 4.165 4.340 0.001 0.000 0.200 1492 Q C 2.188 178.174 176.000 -0.025 0.000 0.978 1492 Q CA 2.535 58.320 55.803 -0.030 0.000 0.833 1492 Q CB 0.033 28.758 28.738 -0.022 0.000 0.895 1492 Q HN 0.410 nan 8.270 nan 0.000 0.427 1493 T N 0.666 115.207 114.554 -0.022 0.000 2.788 1493 T HA -0.145 4.206 4.350 0.001 0.000 0.268 1493 T C 1.756 176.445 174.700 -0.018 0.000 1.044 1493 T CA 1.124 63.217 62.100 -0.013 0.000 1.139 1493 T CB -0.424 68.441 68.868 -0.006 0.000 0.867 1493 T HN 0.467 nan 8.240 nan 0.000 0.454 1494 A N 0.994 123.793 122.820 -0.036 0.000 1.883 1494 A HA -0.079 4.242 4.320 0.001 0.000 0.217 1494 A C 2.587 180.147 177.584 -0.040 0.000 1.186 1494 A CA 1.466 53.475 52.037 -0.046 0.000 0.624 1494 A CB -1.081 17.873 19.000 -0.077 0.000 0.822 1494 A HN 0.359 nan 8.150 nan 0.000 0.444 1495 V N -0.014 119.876 119.914 -0.040 0.000 2.407 1495 V HA -0.249 3.871 4.120 0.001 0.000 0.248 1495 V C 2.668 178.755 176.094 -0.013 0.000 1.055 1495 V CA 2.097 64.379 62.300 -0.030 0.000 1.049 1495 V CB -0.778 31.029 31.823 -0.027 0.000 0.662 1495 V HN 0.503 nan 8.190 nan 0.000 0.455 1496 R N -0.380 120.115 120.500 -0.009 0.000 2.073 1496 R HA -0.110 4.231 4.340 0.001 0.000 0.234 1496 R C 2.264 178.565 176.300 0.002 0.000 1.134 1496 R CA 1.471 57.571 56.100 -0.001 0.000 0.952 1496 R CB -0.465 29.835 30.300 -0.001 0.000 0.850 1496 R HN 0.430 nan 8.270 nan 0.000 0.433 1497 L N 0.477 121.699 121.223 -0.000 0.000 2.141 1497 L HA -0.138 4.203 4.340 0.001 0.000 0.209 1497 L C 2.187 179.058 176.870 0.001 0.000 1.094 1497 L CA 0.970 55.813 54.840 0.004 0.000 0.763 1497 L CB -0.222 41.842 42.059 0.008 0.000 0.908 1497 L HN 0.199 nan 8.230 nan 0.000 0.437 1498 L N -0.696 120.522 121.223 -0.008 0.000 2.529 1498 L HA 0.132 4.473 4.340 0.001 0.000 0.223 1498 L C 0.428 177.299 176.870 0.002 0.000 1.113 1498 L CA 0.103 54.937 54.840 -0.010 0.000 0.861 1498 L CB 0.267 42.309 42.059 -0.029 0.000 1.012 1498 L HN 0.139 nan 8.230 nan 0.000 0.461 1499 L N -0.972 120.256 121.223 0.008 0.000 2.341 1499 L HA 0.500 4.840 4.340 0.001 0.000 0.267 1499 L C -2.416 174.470 176.870 0.025 0.000 1.009 1499 L CA -2.115 52.738 54.840 0.021 0.000 0.819 1499 L CB 1.312 43.387 42.059 0.027 0.000 1.323 1499 L HN -0.301 nan 8.230 nan 0.000 0.425 1500 P HA 0.072 nan 4.420 nan 0.000 0.271 1500 P C 0.809 178.130 177.300 0.036 0.000 1.216 1500 P CA 0.084 63.202 63.100 0.029 0.000 0.776 1500 P CB 1.032 32.749 31.700 0.028 0.000 0.881 1501 G N 2.660 111.479 108.800 0.031 0.000 2.913 1501 G HA2 -0.406 3.554 3.960 0.001 0.000 0.269 1501 G HA3 -0.406 3.554 3.960 0.001 0.000 0.269 1501 G C 1.478 176.412 174.900 0.056 0.000 1.091 1501 G CA 1.412 46.533 45.100 0.036 0.000 0.753 1501 G HN 0.491 nan 8.290 nan 0.000 0.776 1502 E N -0.201 120.041 120.200 0.070 0.000 2.051 1502 E HA -0.030 4.320 4.350 0.001 0.000 0.192 1502 E C 2.598 179.306 176.600 0.180 0.000 0.991 1502 E CA 0.584 57.062 56.400 0.129 0.000 0.799 1502 E CB -0.583 29.185 29.700 0.113 0.000 0.748 1502 E HN 0.271 nan 8.360 nan 0.000 0.449 1503 L N 0.453 121.736 121.223 0.100 0.000 1.997 1503 L HA -0.252 4.089 4.340 0.001 0.000 0.216 1503 L C 2.191 179.125 176.870 0.108 0.000 1.074 1503 L CA 2.318 57.210 54.840 0.087 0.000 0.763 1503 L CB -1.325 40.765 42.059 0.052 0.000 0.890 1503 L HN 0.200 nan 8.230 nan 0.000 0.434 1504 A N -0.839 122.025 122.820 0.074 0.000 1.892 1504 A HA -0.322 3.999 4.320 0.001 0.000 0.218 1504 A C 2.412 180.027 177.584 0.052 0.000 1.188 1504 A CA 2.276 54.343 52.037 0.050 0.000 0.631 1504 A CB -0.678 18.342 19.000 0.033 0.000 0.822 1504 A HN 0.511 nan 8.150 nan 0.000 0.447 1505 K N -0.985 119.449 120.400 0.057 0.000 2.000 1505 K HA -0.285 4.036 4.320 0.001 0.000 0.218 1505 K C 1.992 178.572 176.600 -0.032 0.000 1.053 1505 K CA 2.023 58.310 56.287 0.000 0.000 0.946 1505 K CB -0.616 31.879 32.500 -0.009 0.000 0.723 1505 K HN 0.700 nan 8.250 nan 0.000 0.446 1506 H N -0.122 118.950 119.070 0.004 0.000 2.319 1506 H HA -0.139 4.418 4.556 0.001 0.000 0.299 1506 H C 2.223 177.553 175.328 0.003 0.000 1.092 1506 H CA 1.499 57.550 56.048 0.004 0.000 1.302 1506 H CB -0.294 29.472 29.762 0.006 0.000 1.373 1506 H HN 0.498 nan 8.280 nan 0.000 0.497 1507 A N 0.909 123.813 122.820 0.140 0.000 1.903 1507 A HA -0.192 4.129 4.320 0.001 0.000 0.219 1507 A C 2.876 180.480 177.584 0.032 0.000 1.191 1507 A CA 2.223 54.302 52.037 0.071 0.000 0.638 1507 A CB -1.080 17.952 19.000 0.054 0.000 0.823 1507 A HN 0.226 nan 8.150 nan 0.000 0.451 1508 V N -0.709 119.215 119.914 0.017 0.000 2.295 1508 V HA -0.217 3.904 4.120 0.001 0.000 0.246 1508 V C 2.791 178.879 176.094 -0.010 0.000 1.049 1508 V CA 2.307 64.605 62.300 -0.004 0.000 1.024 1508 V CB -0.802 31.013 31.823 -0.013 0.000 0.648 1508 V HN 0.690 nan 8.190 nan 0.000 0.447 1509 S N -0.616 115.069 115.700 -0.024 0.000 2.365 1509 S HA -0.253 4.218 4.470 0.001 0.000 0.221 1509 S C 2.066 176.665 174.600 -0.001 0.000 1.037 1509 S CA 1.893 60.074 58.200 -0.033 0.000 1.060 1509 S CB -0.352 62.800 63.200 -0.080 0.000 0.974 1509 S HN 0.633 nan 8.310 nan 0.000 0.427 1510 E N 0.491 120.703 120.200 0.021 0.000 2.065 1510 E HA -0.149 4.201 4.350 0.001 0.000 0.201 1510 E C 2.217 178.827 176.600 0.017 0.000 1.016 1510 E CA 1.323 57.741 56.400 0.030 0.000 0.818 1510 E CB -1.267 28.461 29.700 0.047 0.000 0.749 1510 E HN 0.636 nan 8.360 nan 0.000 0.453 1511 G N 0.859 109.665 108.800 0.011 0.000 2.553 1511 G HA2 -0.333 3.628 3.960 0.001 0.000 0.218 1511 G HA3 -0.333 3.628 3.960 0.001 0.000 0.218 1511 G C 1.715 176.615 174.900 0.000 0.000 1.195 1511 G CA 2.031 47.130 45.100 -0.001 0.000 0.779 1511 G HN 0.295 nan 8.290 nan 0.000 0.577 1512 T N 0.348 114.903 114.554 0.001 0.000 2.821 1512 T HA -0.037 4.314 4.350 0.001 0.000 0.267 1512 T C 2.192 176.902 174.700 0.016 0.000 1.046 1512 T CA 1.383 63.486 62.100 0.005 0.000 1.139 1512 T CB -0.133 68.735 68.868 0.000 0.000 0.871 1512 T HN 0.296 nan 8.240 nan 0.000 0.454 1513 K N 1.038 121.448 120.400 0.016 0.000 2.001 1513 K HA -0.166 4.154 4.320 0.001 0.000 0.214 1513 K C 2.648 179.271 176.600 0.038 0.000 1.050 1513 K CA 1.496 57.797 56.287 0.024 0.000 0.934 1513 K CB -0.442 32.073 32.500 0.024 0.000 0.718 1513 K HN 0.308 nan 8.250 nan 0.000 0.443 1514 A N 0.531 123.371 122.820 0.034 0.000 1.892 1514 A HA -0.186 4.134 4.320 0.001 0.000 0.218 1514 A C 2.298 179.923 177.584 0.069 0.000 1.188 1514 A CA 2.085 54.148 52.037 0.044 0.000 0.631 1514 A CB -0.821 18.188 19.000 0.015 0.000 0.822 1514 A HN 0.189 nan 8.150 nan 0.000 0.447 1515 V N -0.883 119.059 119.914 0.047 0.000 2.358 1515 V HA -0.200 3.921 4.120 0.001 0.000 0.246 1515 V C 2.729 178.895 176.094 0.120 0.000 1.047 1515 V CA 2.405 64.752 62.300 0.078 0.000 1.035 1515 V CB -1.169 30.676 31.823 0.036 0.000 0.658 1515 V HN 0.618 nan 8.190 nan 0.000 0.452 1516 T N -0.424 114.175 114.554 0.074 0.000 2.652 1516 T HA -0.294 4.057 4.350 0.001 0.000 0.267 1516 T C 1.999 176.741 174.700 0.071 0.000 1.039 1516 T CA 2.222 64.358 62.100 0.061 0.000 1.153 1516 T CB -0.218 68.672 68.868 0.037 0.000 0.863 1516 T HN 0.418 nan 8.240 nan 0.000 0.428 1517 K N -0.348 120.098 120.400 0.077 0.000 2.063 1517 K HA -0.166 4.155 4.320 0.001 0.000 0.208 1517 K C 2.136 178.795 176.600 0.098 0.000 1.048 1517 K CA 1.446 57.776 56.287 0.073 0.000 0.928 1517 K CB -0.375 32.169 32.500 0.073 0.000 0.713 1517 K HN 0.443 nan 8.250 nan 0.000 0.442 1518 Y N 1.064 121.370 120.300 0.010 0.000 2.224 1518 Y HA -0.207 4.343 4.550 0.001 0.000 0.289 1518 Y C 2.049 177.955 175.900 0.009 0.000 1.146 1518 Y CA 2.064 60.170 58.100 0.011 0.000 1.182 1518 Y CB -0.424 38.043 38.460 0.012 0.000 0.983 1518 Y HN 0.049 nan 8.280 nan 0.000 0.524 1519 T N -0.553 114.027 114.554 0.043 0.000 2.770 1519 T HA -0.077 4.273 4.350 0.001 0.000 0.263 1519 T C 0.917 175.570 174.700 -0.079 0.000 1.039 1519 T CA 1.373 63.447 62.100 -0.043 0.000 1.142 1519 T CB -0.344 68.549 68.868 0.043 0.000 0.868 1519 T HN 0.149 nan 8.240 nan 0.000 0.435 1520 S N 2.001 117.679 115.700 -0.036 0.000 3.072 1520 S HA 0.626 5.097 4.470 0.001 0.000 0.306 1520 S C -0.172 174.395 174.600 -0.056 0.000 1.207 1520 S CA -0.517 57.661 58.200 -0.036 0.000 1.008 1520 S CB -0.297 62.897 63.200 -0.011 0.000 1.390 1520 S HN 0.614 nan 8.310 nan 0.000 0.523 1521 A N 3.169 125.935 122.820 -0.090 0.000 2.599 1521 A HA 0.422 4.742 4.320 0.001 0.000 0.306 1521 A C -0.449 177.062 177.584 -0.122 0.000 1.014 1521 A CA -1.330 50.648 52.037 -0.097 0.000 0.784 1521 A CB 0.778 19.709 19.000 -0.116 0.000 1.229 1521 A HN 0.575 nan 8.150 nan 0.000 0.398 1522 K N 0.000 120.349 120.400 -0.084 0.000 2.780 1522 K HA 0.000 4.321 4.320 0.001 0.000 0.191 1522 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 1522 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 1522 K HN 0.000 nan 8.250 nan 0.000 0.543