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 2f8n_1_H DATA FIRST_RESID 1430 DATA SEQUENCE RKESYAIYVY KVLKQVHPDT GISSKAMSIM NSFVNDVFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SAK 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 1430 R HA 0.000 nan 4.340 nan 0.000 0.208 1430 R C 0.000 176.286 176.300 -0.023 0.000 0.893 1430 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 1430 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 1431 K N 1.419 121.802 120.400 -0.028 0.000 5.384 1431 K HA -0.102 4.218 4.320 -0.000 0.000 0.808 1431 K C -1.272 175.306 176.600 -0.037 0.000 1.522 1431 K CA 0.454 56.723 56.287 -0.030 0.000 1.573 1431 K CB -0.805 31.683 32.500 -0.021 0.000 2.342 1431 K HN 0.378 nan 8.250 nan 0.000 0.297 1432 E N 0.846 121.013 120.200 -0.056 0.000 2.322 1432 E HA 0.576 4.926 4.350 -0.000 0.000 0.257 1432 E C 0.414 176.964 176.600 -0.083 0.000 1.155 1432 E CA -0.182 56.174 56.400 -0.073 0.000 0.936 1432 E CB 1.182 30.817 29.700 -0.108 0.000 1.130 1432 E HN 0.606 nan 8.360 nan 0.000 0.465 1433 S N -0.770 114.870 115.700 -0.099 0.000 2.683 1433 S HA 0.214 4.684 4.470 -0.000 0.000 0.269 1433 S C -0.934 173.624 174.600 -0.071 0.000 1.165 1433 S CA -0.749 57.408 58.200 -0.071 0.000 0.840 1433 S CB 0.031 63.256 63.200 0.041 0.000 1.169 1433 S HN 0.512 nan 8.310 nan 0.000 0.490 1434 Y N 0.715 121.118 120.300 0.172 0.000 2.467 1434 Y HA 0.555 5.105 4.550 -0.000 0.000 0.250 1434 Y C 2.400 178.497 175.900 0.328 0.000 1.155 1434 Y CA 0.047 58.350 58.100 0.339 0.000 1.249 1434 Y CB -0.249 38.327 38.460 0.193 0.000 1.146 1434 Y HN 0.866 nan 8.280 nan 0.000 0.524 1435 A N 1.792 124.782 122.820 0.282 0.000 1.893 1435 A HA -0.326 3.994 4.320 -0.000 0.000 0.222 1435 A C 2.225 179.890 177.584 0.134 0.000 1.309 1435 A CA 2.799 54.942 52.037 0.177 0.000 0.681 1435 A CB -1.252 17.799 19.000 0.084 0.000 0.842 1435 A HN 0.652 nan 8.150 nan 0.000 0.468 1436 I N -3.215 117.325 120.570 -0.049 0.000 2.208 1436 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 1436 I C 2.361 178.390 176.117 -0.147 0.000 1.097 1436 I CA 2.331 63.510 61.300 -0.203 0.000 1.363 1436 I CB -0.689 37.040 38.000 -0.451 0.000 1.051 1436 I HN 0.434 nan 8.210 nan 0.000 0.413 1437 Y N 1.553 121.951 120.300 0.163 0.000 2.220 1437 Y HA -0.041 4.509 4.550 -0.000 0.000 0.291 1437 Y C 2.782 178.786 175.900 0.174 0.000 1.129 1437 Y CA 1.278 59.479 58.100 0.168 0.000 1.161 1437 Y CB -1.296 37.277 38.460 0.189 0.000 0.997 1437 Y HN -0.055 nan 8.280 nan 0.000 0.522 1438 V N -0.258 119.869 119.914 0.355 0.000 2.278 1438 V HA -0.384 3.736 4.120 -0.000 0.000 0.251 1438 V C 2.060 178.264 176.094 0.183 0.000 1.062 1438 V CA 2.249 64.693 62.300 0.239 0.000 1.038 1438 V CB -1.023 30.933 31.823 0.221 0.000 0.646 1438 V HN 0.431 nan 8.190 nan 0.000 0.447 1439 Y N 0.952 121.302 120.300 0.083 0.000 2.097 1439 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 1439 Y C 2.607 178.536 175.900 0.048 0.000 1.152 1439 Y CA 2.180 60.309 58.100 0.047 0.000 1.136 1439 Y CB -0.208 38.258 38.460 0.011 0.000 0.975 1439 Y HN 0.175 nan 8.280 nan 0.000 0.498 1440 K N -0.668 119.882 120.400 0.251 0.000 2.001 1440 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 1440 K C 1.939 178.594 176.600 0.091 0.000 1.050 1440 K CA 2.142 58.529 56.287 0.167 0.000 0.934 1440 K CB -0.942 31.646 32.500 0.146 0.000 0.718 1440 K HN 0.180 nan 8.250 nan 0.000 0.443 1441 V N 2.062 122.039 119.914 0.104 0.000 2.278 1441 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 1441 V C 2.335 178.446 176.094 0.028 0.000 1.062 1441 V CA 1.927 64.271 62.300 0.073 0.000 1.038 1441 V CB -0.611 31.270 31.823 0.096 0.000 0.646 1441 V HN 0.304 nan 8.190 nan 0.000 0.447 1442 L N 0.129 121.344 121.223 -0.013 0.000 1.989 1442 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 1442 L C 2.377 179.215 176.870 -0.054 0.000 1.071 1442 L CA 2.057 56.864 54.840 -0.056 0.000 0.749 1442 L CB -0.925 41.013 42.059 -0.202 0.000 0.890 1442 L HN 0.145 nan 8.230 nan 0.000 0.431 1443 K N -0.197 120.128 120.400 -0.124 0.000 2.097 1443 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 1443 K C 2.064 178.651 176.600 -0.021 0.000 1.050 1443 K CA 1.487 57.734 56.287 -0.066 0.000 0.938 1443 K CB -0.492 31.991 32.500 -0.028 0.000 0.718 1443 K HN 0.635 nan 8.250 nan 0.000 0.442 1444 Q N 1.160 120.955 119.800 -0.008 0.000 2.443 1444 Q HA -0.117 4.223 4.340 -0.000 0.000 0.213 1444 Q C 1.169 177.133 176.000 -0.059 0.000 0.982 1444 Q CA 1.234 57.030 55.803 -0.012 0.000 0.894 1444 Q CB 0.259 29.003 28.738 0.011 0.000 0.947 1444 Q HN 0.190 nan 8.270 nan 0.000 0.480 1445 V N -5.343 114.510 119.914 -0.101 0.000 3.392 1445 V HA 0.283 4.403 4.120 -0.000 0.000 0.285 1445 V C -0.008 175.749 176.094 -0.562 0.000 1.582 1445 V CA -0.469 61.669 62.300 -0.271 0.000 1.034 1445 V CB 0.611 32.284 31.823 -0.250 0.000 0.846 1445 V HN 0.226 nan 8.190 nan 0.000 0.431 1446 H N 0.331 119.373 119.070 -0.046 0.000 2.600 1446 H HA 0.333 4.889 4.556 -0.000 0.000 0.224 1446 H C -2.524 172.770 175.328 -0.057 0.000 1.413 1446 H CA -1.022 54.995 56.048 -0.051 0.000 1.401 1446 H CB 1.502 31.225 29.762 -0.065 0.000 1.772 1446 H HN 0.224 nan 8.280 nan 0.000 0.528 1447 P HA -0.146 nan 4.420 nan 0.000 0.216 1447 P C 0.997 178.316 177.300 0.031 0.000 1.150 1447 P CA 1.340 64.452 63.100 0.020 0.000 0.843 1447 P CB 0.462 32.167 31.700 0.009 0.000 0.787 1448 D N -1.333 119.091 120.400 0.041 0.000 2.370 1448 D HA 0.080 4.720 4.640 -0.000 0.000 0.230 1448 D C -0.046 176.270 176.300 0.027 0.000 1.143 1448 D CA 0.708 54.729 54.000 0.034 0.000 0.834 1448 D CB 0.062 40.882 40.800 0.033 0.000 0.944 1448 D HN 0.174 nan 8.370 nan 0.000 0.504 1449 T N -0.583 113.983 114.554 0.020 0.000 2.912 1449 T HA 0.595 4.945 4.350 -0.000 0.000 0.299 1449 T C 0.163 174.826 174.700 -0.061 0.000 1.052 1449 T CA -0.747 61.340 62.100 -0.022 0.000 0.996 1449 T CB 2.532 71.364 68.868 -0.061 0.000 1.070 1449 T HN 0.012 nan 8.240 nan 0.000 0.465 1450 G N 0.736 109.505 108.800 -0.052 0.000 2.685 1450 G HA2 0.819 4.779 3.960 -0.000 0.000 0.298 1450 G HA3 0.819 4.779 3.960 -0.000 0.000 0.298 1450 G C -1.565 173.305 174.900 -0.049 0.000 1.277 1450 G CA -0.707 44.362 45.100 -0.052 0.000 0.986 1450 G HN 0.819 nan 8.290 nan 0.000 0.487 1451 I N 0.746 121.312 120.570 -0.006 0.000 2.533 1451 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 1451 I C 0.668 176.821 176.117 0.060 0.000 1.056 1451 I CA -0.752 60.554 61.300 0.009 0.000 1.057 1451 I CB 1.975 39.966 38.000 -0.015 0.000 1.240 1451 I HN 0.698 nan 8.210 nan 0.000 0.423 1452 S N 4.252 119.973 115.700 0.035 0.000 2.587 1452 S HA 0.036 4.506 4.470 -0.000 0.000 0.260 1452 S C 1.237 175.866 174.600 0.048 0.000 1.353 1452 S CA 0.340 58.563 58.200 0.039 0.000 0.995 1452 S CB 1.489 64.702 63.200 0.021 0.000 0.912 1452 S HN 0.785 nan 8.310 nan 0.000 0.568 1453 S N 1.416 117.140 115.700 0.041 0.000 2.354 1453 S HA -0.203 4.266 4.470 -0.000 0.000 0.219 1453 S C 1.819 176.443 174.600 0.040 0.000 1.035 1453 S CA 1.791 60.015 58.200 0.041 0.000 1.037 1453 S CB -0.860 62.357 63.200 0.029 0.000 0.956 1453 S HN 0.770 nan 8.310 nan 0.000 0.428 1454 K N 1.054 121.473 120.400 0.031 0.000 2.044 1454 K HA -0.079 4.240 4.320 -0.000 0.000 0.210 1454 K C 2.480 179.100 176.600 0.033 0.000 1.049 1454 K CA 1.319 57.624 56.287 0.029 0.000 0.927 1454 K CB -0.595 31.917 32.500 0.021 0.000 0.713 1454 K HN 0.478 nan 8.250 nan 0.000 0.443 1455 A N 1.317 124.153 122.820 0.027 0.000 1.927 1455 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 1455 A C 2.166 179.773 177.584 0.038 0.000 1.185 1455 A CA 2.125 54.175 52.037 0.021 0.000 0.639 1455 A CB -0.534 18.471 19.000 0.009 0.000 0.820 1455 A HN 0.328 nan 8.150 nan 0.000 0.451 1456 M N -0.326 119.308 119.600 0.057 0.000 2.159 1456 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 1456 M C 2.220 178.574 176.300 0.090 0.000 1.063 1456 M CA 2.160 57.511 55.300 0.084 0.000 1.110 1456 M CB -0.664 31.998 32.600 0.102 0.000 1.374 1456 M HN 0.350 nan 8.290 nan 0.000 0.411 1457 S N -0.125 115.619 115.700 0.073 0.000 2.383 1457 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 1457 S C 1.887 176.537 174.600 0.083 0.000 1.030 1457 S CA 1.519 59.764 58.200 0.075 0.000 1.002 1457 S CB -0.509 62.724 63.200 0.055 0.000 0.829 1457 S HN 0.601 nan 8.310 nan 0.000 0.467 1458 I N 1.176 121.789 120.570 0.071 0.000 2.202 1458 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 1458 I C 2.437 178.622 176.117 0.113 0.000 1.091 1458 I CA 1.050 62.395 61.300 0.075 0.000 1.368 1458 I CB -0.305 37.721 38.000 0.043 0.000 1.058 1458 I HN 0.338 nan 8.210 nan 0.000 0.410 1459 M N -0.012 119.650 119.600 0.103 0.000 2.149 1459 M HA -0.238 4.242 4.480 -0.000 0.000 0.261 1459 M C 1.969 178.391 176.300 0.203 0.000 1.064 1459 M CA 1.764 57.151 55.300 0.145 0.000 1.102 1459 M CB -1.841 30.824 32.600 0.109 0.000 1.369 1459 M HN 0.307 nan 8.290 nan 0.000 0.408 1460 N N 0.011 118.814 118.700 0.172 0.000 2.084 1460 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 1460 N C 1.706 177.307 175.510 0.152 0.000 1.030 1460 N CA 1.742 54.906 53.050 0.190 0.000 0.849 1460 N CB 0.176 38.769 38.487 0.176 0.000 1.012 1460 N HN 0.192 nan 8.380 nan 0.000 0.423 1461 S N -0.042 115.739 115.700 0.134 0.000 2.359 1461 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 1461 S C 1.526 176.190 174.600 0.107 0.000 1.035 1461 S CA 1.056 59.320 58.200 0.107 0.000 1.018 1461 S CB -0.573 62.686 63.200 0.099 0.000 0.876 1461 S HN 0.401 nan 8.310 nan 0.000 0.448 1462 F N 2.863 122.817 119.950 0.008 0.000 2.015 1462 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 1462 F C 2.214 177.992 175.800 -0.037 0.000 1.141 1462 F CA 1.670 59.664 58.000 -0.010 0.000 1.192 1462 F CB -1.056 37.936 39.000 -0.014 0.000 0.957 1462 F HN -0.010 nan 8.300 nan 0.000 0.491 1463 V N 1.254 121.057 119.914 -0.185 0.000 2.278 1463 V HA -0.418 3.702 4.120 -0.000 0.000 0.251 1463 V C 2.335 178.223 176.094 -0.343 0.000 1.062 1463 V CA 2.344 64.378 62.300 -0.444 0.000 1.038 1463 V CB -1.024 30.412 31.823 -0.645 0.000 0.646 1463 V HN 0.450 nan 8.190 nan 0.000 0.447 1464 N N -0.075 118.537 118.700 -0.147 0.000 2.166 1464 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 1464 N C 1.681 177.185 175.510 -0.011 0.000 1.019 1464 N CA 1.771 54.805 53.050 -0.026 0.000 0.856 1464 N CB -0.399 38.111 38.487 0.039 0.000 0.993 1464 N HN 0.621 nan 8.380 nan 0.000 0.426 1465 D N 0.796 121.150 120.400 -0.078 0.000 2.075 1465 D HA -0.072 4.568 4.640 -0.000 0.000 0.196 1465 D C 2.013 178.244 176.300 -0.115 0.000 0.985 1465 D CA 0.806 54.764 54.000 -0.070 0.000 0.834 1465 D CB -0.208 40.554 40.800 -0.064 0.000 0.987 1465 D HN -0.088 nan 8.370 nan 0.000 0.452 1466 V N 0.705 120.439 119.914 -0.300 0.000 2.282 1466 V HA -0.243 3.876 4.120 -0.000 0.000 0.249 1466 V C 2.384 178.375 176.094 -0.171 0.000 1.057 1466 V CA 1.990 64.109 62.300 -0.302 0.000 1.032 1466 V CB -0.922 30.575 31.823 -0.543 0.000 0.645 1466 V HN 0.256 nan 8.190 nan 0.000 0.447 1467 F N 1.521 121.310 119.950 -0.269 0.000 2.043 1467 F HA -0.304 4.223 4.527 -0.000 0.000 0.297 1467 F C 2.553 178.285 175.800 -0.115 0.000 1.118 1467 F CA 2.517 60.413 58.000 -0.173 0.000 1.202 1467 F CB -0.246 38.672 39.000 -0.137 0.000 0.965 1467 F HN 0.193 nan 8.300 nan 0.000 0.482 1468 E N 0.711 121.081 120.200 0.283 0.000 2.058 1468 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 1468 E C 2.240 178.833 176.600 -0.012 0.000 0.997 1468 E CA 1.887 58.390 56.400 0.172 0.000 0.801 1468 E CB -0.328 29.453 29.700 0.134 0.000 0.746 1468 E HN 0.465 nan 8.360 nan 0.000 0.450 1469 R N -0.032 120.440 120.500 -0.047 0.000 2.083 1469 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 1469 R C 2.662 178.897 176.300 -0.109 0.000 1.137 1469 R CA 1.731 57.790 56.100 -0.068 0.000 0.951 1469 R CB -0.615 29.645 30.300 -0.067 0.000 0.851 1469 R HN 0.288 nan 8.270 nan 0.000 0.434 1470 I N 0.871 121.341 120.570 -0.167 0.000 2.226 1470 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 1470 I C 2.681 178.657 176.117 -0.235 0.000 1.100 1470 I CA 1.243 62.421 61.300 -0.203 0.000 1.374 1470 I CB -0.456 37.390 38.000 -0.257 0.000 1.057 1470 I HN 0.204 nan 8.210 nan 0.000 0.413 1471 A N 0.947 123.577 122.820 -0.315 0.000 1.933 1471 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 1471 A C 2.425 179.921 177.584 -0.146 0.000 1.175 1471 A CA 1.830 53.701 52.037 -0.275 0.000 0.628 1471 A CB -1.360 17.457 19.000 -0.304 0.000 0.814 1471 A HN 0.460 nan 8.150 nan 0.000 0.444 1472 G N -0.678 108.057 108.800 -0.107 0.000 2.433 1472 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 1472 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 1472 G C 1.509 176.347 174.900 -0.103 0.000 1.186 1472 G CA 1.024 46.075 45.100 -0.081 0.000 0.779 1472 G HN 0.408 nan 8.290 nan 0.000 0.543 1473 E N 0.895 121.033 120.200 -0.103 0.000 2.077 1473 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 1473 E C 2.929 179.448 176.600 -0.134 0.000 0.989 1473 E CA 1.049 57.386 56.400 -0.106 0.000 0.800 1473 E CB -0.591 29.061 29.700 -0.081 0.000 0.746 1473 E HN 0.279 nan 8.360 nan 0.000 0.452 1474 A N 1.133 123.875 122.820 -0.130 0.000 1.849 1474 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 1474 A C 2.450 179.958 177.584 -0.126 0.000 1.202 1474 A CA 3.257 55.219 52.037 -0.125 0.000 0.629 1474 A CB -1.147 17.773 19.000 -0.133 0.000 0.834 1474 A HN 0.415 nan 8.150 nan 0.000 0.447 1475 S N -0.395 115.234 115.700 -0.119 0.000 2.402 1475 S HA -0.250 4.220 4.470 -0.000 0.000 0.233 1475 S C 2.020 176.534 174.600 -0.142 0.000 1.030 1475 S CA 1.513 59.651 58.200 -0.104 0.000 1.003 1475 S CB -0.503 62.644 63.200 -0.089 0.000 0.813 1475 S HN 0.572 nan 8.310 nan 0.000 0.477 1476 R N 0.710 121.080 120.500 -0.216 0.000 2.081 1476 R HA 0.102 4.442 4.340 -0.000 0.000 0.235 1476 R C 2.366 178.292 176.300 -0.623 0.000 1.131 1476 R CA 1.393 57.248 56.100 -0.410 0.000 0.960 1476 R CB -0.469 29.593 30.300 -0.397 0.000 0.856 1476 R HN 0.449 nan 8.270 nan 0.000 0.436 1477 L N -0.166 120.834 121.223 -0.371 0.000 2.017 1477 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 1477 L C 2.650 179.437 176.870 -0.137 0.000 1.073 1477 L CA 1.416 56.113 54.840 -0.238 0.000 0.745 1477 L CB -0.529 41.467 42.059 -0.105 0.000 0.894 1477 L HN 0.270 nan 8.230 nan 0.000 0.432 1478 A N -0.636 122.122 122.820 -0.103 0.000 1.883 1478 A HA -0.330 3.990 4.320 -0.000 0.000 0.217 1478 A C 2.106 179.687 177.584 -0.004 0.000 1.186 1478 A CA 2.168 54.181 52.037 -0.040 0.000 0.624 1478 A CB -0.915 18.066 19.000 -0.032 0.000 0.822 1478 A HN 0.532 nan 8.150 nan 0.000 0.444 1479 H N -1.377 117.619 119.070 -0.124 0.000 2.251 1479 H HA -0.214 4.342 4.556 -0.000 0.000 0.294 1479 H C 1.878 177.246 175.328 0.065 0.000 1.078 1479 H CA 2.517 58.533 56.048 -0.054 0.000 1.246 1479 H CB -0.534 29.175 29.762 -0.089 0.000 1.358 1479 H HN 0.492 nan 8.280 nan 0.000 0.488 1480 Y N 0.606 120.882 120.300 -0.040 0.000 2.139 1480 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 1480 Y C 2.020 177.852 175.900 -0.113 0.000 1.179 1480 Y CA 1.406 59.445 58.100 -0.100 0.000 1.161 1480 Y CB -0.851 37.599 38.460 -0.017 0.000 0.970 1480 Y HN 0.407 nan 8.280 nan 0.000 0.511 1481 N N 0.586 119.335 118.700 0.082 0.000 2.362 1481 N HA -0.017 4.722 4.740 -0.000 0.000 0.211 1481 N C 0.101 175.603 175.510 -0.013 0.000 1.170 1481 N CA 0.195 53.262 53.050 0.028 0.000 0.828 1481 N CB 0.061 38.566 38.487 0.030 0.000 1.034 1481 N HN 0.077 nan 8.380 nan 0.000 0.475 1482 K N 0.106 120.474 120.400 -0.053 0.000 2.960 1482 K HA -0.222 4.098 4.320 -0.000 0.000 0.259 1482 K C -0.151 176.437 176.600 -0.020 0.000 1.025 1482 K CA 0.686 56.939 56.287 -0.057 0.000 0.756 1482 K CB -1.320 31.152 32.500 -0.047 0.000 1.221 1482 K HN 0.369 nan 8.250 nan 0.000 0.483 1483 R N -0.415 120.080 120.500 -0.009 0.000 2.532 1483 R HA 0.371 4.710 4.340 -0.000 0.000 0.272 1483 R C 1.014 177.320 176.300 0.010 0.000 1.032 1483 R CA 0.257 56.356 56.100 -0.001 0.000 1.089 1483 R CB 1.176 31.474 30.300 -0.004 0.000 1.098 1483 R HN 0.282 nan 8.270 nan 0.000 0.526 1484 S N -1.206 114.499 115.700 0.008 0.000 2.629 1484 S HA 0.116 4.586 4.470 -0.000 0.000 0.236 1484 S C -0.081 174.521 174.600 0.004 0.000 1.010 1484 S CA -0.445 57.763 58.200 0.013 0.000 0.981 1484 S CB 0.584 63.793 63.200 0.014 0.000 0.919 1484 S HN 0.496 nan 8.310 nan 0.000 0.514 1485 T N 2.538 117.090 114.554 -0.002 0.000 2.841 1485 T HA 0.525 4.875 4.350 -0.000 0.000 0.285 1485 T C -0.488 174.201 174.700 -0.019 0.000 0.991 1485 T CA -0.450 61.645 62.100 -0.009 0.000 0.966 1485 T CB 1.399 70.263 68.868 -0.007 0.000 0.962 1485 T HN 0.241 nan 8.240 nan 0.000 0.438 1486 I N 4.096 124.649 120.570 -0.027 0.000 2.352 1486 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 1486 I C 1.052 177.143 176.117 -0.043 0.000 1.036 1486 I CA -0.194 61.080 61.300 -0.043 0.000 1.336 1486 I CB 0.932 38.900 38.000 -0.055 0.000 1.407 1486 I HN 0.750 nan 8.210 nan 0.000 0.497 1487 T N 0.465 114.992 114.554 -0.044 0.000 2.858 1487 T HA 0.244 4.594 4.350 -0.000 0.000 0.285 1487 T C 1.037 175.707 174.700 -0.051 0.000 1.052 1487 T CA -0.242 61.834 62.100 -0.041 0.000 1.009 1487 T CB 1.536 70.388 68.868 -0.027 0.000 1.241 1487 T HN 0.532 nan 8.240 nan 0.000 0.542 1488 S N 0.088 115.759 115.700 -0.048 0.000 2.419 1488 S HA -0.181 4.289 4.470 -0.000 0.000 0.235 1488 S C 1.982 176.557 174.600 -0.041 0.000 1.019 1488 S CA 1.020 59.190 58.200 -0.050 0.000 0.982 1488 S CB -0.695 62.480 63.200 -0.041 0.000 0.789 1488 S HN 0.799 nan 8.310 nan 0.000 0.490 1489 R N 1.523 122.004 120.500 -0.032 0.000 2.073 1489 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 1489 R C 2.104 178.384 176.300 -0.034 0.000 1.134 1489 R CA 1.653 57.738 56.100 -0.026 0.000 0.952 1489 R CB -0.332 29.957 30.300 -0.018 0.000 0.850 1489 R HN 0.360 nan 8.270 nan 0.000 0.433 1490 E N 0.235 120.409 120.200 -0.044 0.000 2.031 1490 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 1490 E C 1.826 178.385 176.600 -0.069 0.000 0.994 1490 E CA 1.373 57.740 56.400 -0.055 0.000 0.800 1490 E CB -0.259 29.402 29.700 -0.065 0.000 0.752 1490 E HN 0.241 nan 8.360 nan 0.000 0.447 1491 I N 1.159 121.681 120.570 -0.081 0.000 2.185 1491 I HA -0.351 3.819 4.170 -0.000 0.000 0.246 1491 I C 2.472 178.544 176.117 -0.076 0.000 1.088 1491 I CA 1.546 62.787 61.300 -0.098 0.000 1.347 1491 I CB -0.387 37.548 38.000 -0.109 0.000 1.041 1491 I HN 0.181 nan 8.210 nan 0.000 0.415 1492 Q N -0.240 119.527 119.800 -0.055 0.000 1.993 1492 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 1492 Q C 2.233 178.213 176.000 -0.035 0.000 0.984 1492 Q CA 2.645 58.425 55.803 -0.039 0.000 0.837 1492 Q CB -0.191 28.531 28.738 -0.026 0.000 0.902 1492 Q HN 0.478 nan 8.270 nan 0.000 0.423 1493 T N 0.965 115.500 114.554 -0.032 0.000 2.665 1493 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 1493 T C 1.773 176.454 174.700 -0.033 0.000 1.035 1493 T CA 1.515 63.600 62.100 -0.025 0.000 1.151 1493 T CB -0.617 68.239 68.868 -0.020 0.000 0.862 1493 T HN 0.512 nan 8.240 nan 0.000 0.438 1494 A N 0.969 123.759 122.820 -0.051 0.000 1.884 1494 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 1494 A C 2.622 180.172 177.584 -0.055 0.000 1.197 1494 A CA 2.020 54.020 52.037 -0.062 0.000 0.637 1494 A CB -1.286 17.658 19.000 -0.093 0.000 0.827 1494 A HN 0.359 nan 8.150 nan 0.000 0.450 1495 V N -0.051 119.829 119.914 -0.057 0.000 2.287 1495 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 1495 V C 2.696 178.772 176.094 -0.030 0.000 1.053 1495 V CA 2.412 64.684 62.300 -0.047 0.000 1.027 1495 V CB -0.806 30.991 31.823 -0.042 0.000 0.646 1495 V HN 0.537 nan 8.190 nan 0.000 0.447 1496 R N -0.649 119.836 120.500 -0.024 0.000 2.096 1496 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 1496 R C 2.257 178.548 176.300 -0.014 0.000 1.127 1496 R CA 1.393 57.483 56.100 -0.017 0.000 0.968 1496 R CB -0.399 29.893 30.300 -0.012 0.000 0.861 1496 R HN 0.434 nan 8.270 nan 0.000 0.440 1497 L N 0.412 121.626 121.223 -0.015 0.000 2.217 1497 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 1497 L C 2.006 178.870 176.870 -0.011 0.000 1.107 1497 L CA 0.927 55.762 54.840 -0.009 0.000 0.783 1497 L CB -0.067 41.989 42.059 -0.005 0.000 0.919 1497 L HN 0.205 nan 8.230 nan 0.000 0.442 1498 L N -1.136 120.076 121.223 -0.019 0.000 2.463 1498 L HA 0.137 4.477 4.340 -0.000 0.000 0.219 1498 L C 0.491 177.355 176.870 -0.010 0.000 1.088 1498 L CA 0.016 54.845 54.840 -0.018 0.000 0.849 1498 L CB 0.195 42.234 42.059 -0.034 0.000 1.012 1498 L HN 0.083 nan 8.230 nan 0.000 0.468 1499 L N 0.206 121.423 121.223 -0.010 0.000 2.325 1499 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 1499 L C -2.252 174.613 176.870 -0.009 0.000 1.023 1499 L CA -2.089 52.750 54.840 -0.003 0.000 0.811 1499 L CB 0.999 43.057 42.059 -0.002 0.000 1.249 1499 L HN -0.258 nan 8.230 nan 0.000 0.431 1500 P HA 0.022 nan 4.420 nan 0.000 0.267 1500 P C 0.823 178.104 177.300 -0.033 0.000 1.200 1500 P CA 0.060 63.151 63.100 -0.015 0.000 0.772 1500 P CB 0.785 32.478 31.700 -0.011 0.000 0.855 1501 G N 2.171 110.950 108.800 -0.035 0.000 2.875 1501 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.227 1501 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.227 1501 G C 1.468 176.315 174.900 -0.088 0.000 1.259 1501 G CA 1.452 46.522 45.100 -0.049 0.000 0.780 1501 G HN 0.531 nan 8.290 nan 0.000 0.685 1502 E N -0.181 119.952 120.200 -0.113 0.000 2.049 1502 E HA -0.121 4.229 4.350 -0.000 0.000 0.198 1502 E C 2.514 178.933 176.600 -0.302 0.000 1.007 1502 E CA 1.010 57.280 56.400 -0.216 0.000 0.809 1502 E CB -0.591 29.003 29.700 -0.177 0.000 0.749 1502 E HN 0.271 nan 8.360 nan 0.000 0.450 1503 L N 0.085 121.211 121.223 -0.162 0.000 2.042 1503 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 1503 L C 2.175 179.003 176.870 -0.070 0.000 1.076 1503 L CA 2.171 56.953 54.840 -0.096 0.000 0.749 1503 L CB -1.195 40.850 42.059 -0.024 0.000 0.893 1503 L HN 0.227 nan 8.230 nan 0.000 0.432 1504 A N -1.099 121.683 122.820 -0.064 0.000 1.902 1504 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 1504 A C 2.412 179.976 177.584 -0.034 0.000 1.181 1504 A CA 1.811 53.826 52.037 -0.035 0.000 0.623 1504 A CB -0.523 18.458 19.000 -0.031 0.000 0.818 1504 A HN 0.429 nan 8.150 nan 0.000 0.443 1505 K N -0.664 119.687 120.400 -0.082 0.000 2.000 1505 K HA -0.276 4.044 4.320 -0.000 0.000 0.218 1505 K C 1.881 178.522 176.600 0.069 0.000 1.053 1505 K CA 2.229 58.489 56.287 -0.045 0.000 0.946 1505 K CB -0.462 31.962 32.500 -0.127 0.000 0.723 1505 K HN 0.780 nan 8.250 nan 0.000 0.446 1506 H N -1.001 118.073 119.070 0.007 0.000 2.422 1506 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 1506 H C 2.008 177.340 175.328 0.008 0.000 1.098 1506 H CA 0.567 56.620 56.048 0.008 0.000 1.315 1506 H CB 0.021 29.789 29.762 0.011 0.000 1.382 1506 H HN 0.405 nan 8.280 nan 0.000 0.523 1507 A N 0.717 123.611 122.820 0.124 0.000 1.929 1507 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 1507 A C 2.589 180.198 177.584 0.041 0.000 1.176 1507 A CA 1.141 53.218 52.037 0.066 0.000 0.628 1507 A CB -0.588 18.435 19.000 0.038 0.000 0.816 1507 A HN 0.193 nan 8.150 nan 0.000 0.444 1508 V N -0.199 119.738 119.914 0.038 0.000 2.343 1508 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 1508 V C 2.815 178.927 176.094 0.030 0.000 1.051 1508 V CA 2.287 64.601 62.300 0.022 0.000 1.036 1508 V CB -0.921 30.913 31.823 0.018 0.000 0.654 1508 V HN 0.684 nan 8.190 nan 0.000 0.451 1509 S N -0.390 115.341 115.700 0.051 0.000 2.343 1509 S HA -0.238 4.232 4.470 -0.000 0.000 0.219 1509 S C 2.077 176.696 174.600 0.031 0.000 1.033 1509 S CA 1.646 59.873 58.200 0.044 0.000 1.014 1509 S CB -0.361 62.875 63.200 0.061 0.000 0.915 1509 S HN 0.579 nan 8.310 nan 0.000 0.435 1510 E N 0.739 120.961 120.200 0.037 0.000 2.114 1510 E HA -0.117 4.233 4.350 -0.000 0.000 0.199 1510 E C 2.105 178.717 176.600 0.020 0.000 1.008 1510 E CA 1.360 57.776 56.400 0.026 0.000 0.810 1510 E CB -1.239 28.482 29.700 0.035 0.000 0.739 1510 E HN 0.645 nan 8.360 nan 0.000 0.456 1511 G N 0.720 109.530 108.800 0.015 0.000 2.464 1511 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.214 1511 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.214 1511 G C 1.692 176.596 174.900 0.006 0.000 1.218 1511 G CA 2.235 47.336 45.100 0.002 0.000 0.794 1511 G HN 0.409 nan 8.290 nan 0.000 0.542 1512 T N -0.023 114.537 114.554 0.010 0.000 2.737 1512 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 1512 T C 2.105 176.819 174.700 0.023 0.000 1.040 1512 T CA 1.684 63.793 62.100 0.015 0.000 1.142 1512 T CB -0.209 68.668 68.868 0.015 0.000 0.861 1512 T HN 0.351 nan 8.240 nan 0.000 0.456 1513 K N 1.441 121.854 120.400 0.023 0.000 1.991 1513 K HA -0.027 4.293 4.320 -0.000 0.000 0.212 1513 K C 2.750 179.373 176.600 0.039 0.000 1.049 1513 K CA 1.366 57.669 56.287 0.026 0.000 0.932 1513 K CB -0.594 31.918 32.500 0.020 0.000 0.717 1513 K HN 0.382 nan 8.250 nan 0.000 0.441 1514 A N 0.482 123.325 122.820 0.038 0.000 1.940 1514 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 1514 A C 2.200 179.834 177.584 0.083 0.000 1.176 1514 A CA 1.734 53.804 52.037 0.054 0.000 0.631 1514 A CB -0.693 18.328 19.000 0.034 0.000 0.814 1514 A HN 0.283 nan 8.150 nan 0.000 0.446 1515 V N -0.675 119.272 119.914 0.056 0.000 2.453 1515 V HA -0.151 3.968 4.120 -0.000 0.000 0.247 1515 V C 2.515 178.685 176.094 0.127 0.000 1.048 1515 V CA 2.809 65.156 62.300 0.079 0.000 1.049 1515 V CB -0.706 31.135 31.823 0.029 0.000 0.672 1515 V HN 0.616 nan 8.190 nan 0.000 0.457 1516 T N -0.093 114.510 114.554 0.081 0.000 2.643 1516 T HA -0.214 4.136 4.350 -0.000 0.000 0.264 1516 T C 1.895 176.638 174.700 0.072 0.000 1.045 1516 T CA 2.024 64.164 62.100 0.067 0.000 1.155 1516 T CB -0.287 68.605 68.868 0.041 0.000 0.863 1516 T HN 0.484 nan 8.240 nan 0.000 0.420 1517 K N -0.175 120.268 120.400 0.071 0.000 2.152 1517 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 1517 K C 2.169 178.812 176.600 0.070 0.000 1.048 1517 K CA 1.270 57.592 56.287 0.058 0.000 0.933 1517 K CB -0.277 32.257 32.500 0.057 0.000 0.721 1517 K HN 0.468 nan 8.250 nan 0.000 0.447 1518 Y N 1.212 121.517 120.300 0.008 0.000 2.293 1518 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 1518 Y C 2.020 177.925 175.900 0.007 0.000 1.137 1518 Y CA 1.931 60.037 58.100 0.009 0.000 1.202 1518 Y CB -0.212 38.254 38.460 0.009 0.000 0.990 1518 Y HN 0.014 nan 8.280 nan 0.000 0.537 1519 T N -0.399 114.198 114.554 0.071 0.000 2.770 1519 T HA -0.149 4.201 4.350 -0.000 0.000 0.258 1519 T C 2.082 176.739 174.700 -0.071 0.000 1.039 1519 T CA 1.639 63.738 62.100 -0.002 0.000 1.143 1519 T CB -0.628 68.287 68.868 0.079 0.000 0.866 1519 T HN 0.555 nan 8.240 nan 0.000 0.428 1520 S N 2.567 118.248 115.700 -0.033 0.000 2.355 1520 S HA 0.188 4.658 4.470 -0.000 0.000 0.210 1520 S C 1.495 176.055 174.600 -0.067 0.000 1.035 1520 S CA 0.450 58.628 58.200 -0.037 0.000 1.011 1520 S CB -1.119 62.073 63.200 -0.014 0.000 1.000 1520 S HN 0.607 nan 8.310 nan 0.000 0.423 1521 A N 3.219 126.005 122.820 -0.057 0.000 2.602 1521 A HA 0.164 4.484 4.320 -0.000 0.000 0.257 1521 A C 0.538 178.060 177.584 -0.102 0.000 0.973 1521 A CA 0.179 52.178 52.037 -0.063 0.000 0.862 1521 A CB -0.532 18.441 19.000 -0.046 0.000 0.855 1521 A HN 0.721 nan 8.150 nan 0.000 0.492 1522 K N 0.000 120.356 120.400 -0.073 0.000 2.780 1522 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1522 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 1522 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 1522 K HN 0.000 nan 8.250 nan 0.000 0.543