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 1p3b_1_H DATA FIRST_RESID 1431 DATA SEQUENCE KESYAIYVYK VLKQVHPDTG ISSKAMSIMN SFVNDVFERI AGEASRLAHY DATA SEQUENCE NKRSTITSRE IQTAVRLLLP GELAKHAVSE GTKAVTKYTS AK 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 1431 K HA 0.000 nan 4.320 nan 0.000 0.191 1431 K C 0.000 176.572 176.600 -0.047 0.000 0.988 1431 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 1431 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 1432 E N 0.876 121.034 120.200 -0.071 0.000 2.392 1432 E HA 0.403 4.754 4.350 0.001 0.000 0.259 1432 E C -0.191 176.331 176.600 -0.130 0.000 1.108 1432 E CA 0.084 56.424 56.400 -0.100 0.000 0.916 1432 E CB 1.148 30.761 29.700 -0.144 0.000 0.989 1432 E HN 0.435 nan 8.360 nan 0.000 0.432 1433 S N 0.930 116.542 115.700 -0.146 0.000 2.578 1433 S HA 0.157 4.628 4.470 0.001 0.000 0.272 1433 S C -0.754 173.792 174.600 -0.090 0.000 1.145 1433 S CA -0.636 57.477 58.200 -0.146 0.000 0.835 1433 S CB 0.222 63.413 63.200 -0.015 0.000 1.104 1433 S HN 0.547 nan 8.310 nan 0.000 0.458 1434 Y N 1.943 122.317 120.300 0.123 0.000 2.519 1434 Y HA 0.206 4.757 4.550 0.001 0.000 0.287 1434 Y C 2.604 178.686 175.900 0.304 0.000 1.128 1434 Y CA 0.604 58.840 58.100 0.226 0.000 1.282 1434 Y CB -0.379 38.144 38.460 0.106 0.000 1.027 1434 Y HN 0.842 nan 8.280 nan 0.000 0.551 1435 A N 1.571 124.572 122.820 0.301 0.000 1.900 1435 A HA -0.356 3.965 4.320 0.001 0.000 0.225 1435 A C 2.227 179.924 177.584 0.188 0.000 1.414 1435 A CA 2.569 54.731 52.037 0.209 0.000 0.702 1435 A CB -1.339 17.731 19.000 0.117 0.000 0.845 1435 A HN 0.654 nan 8.150 nan 0.000 0.478 1436 I N -1.941 118.677 120.570 0.079 0.000 2.113 1436 I HA -0.351 3.820 4.170 0.001 0.000 0.242 1436 I C 2.394 178.458 176.117 -0.089 0.000 1.064 1436 I CA 2.586 63.828 61.300 -0.098 0.000 1.320 1436 I CB -0.354 37.446 38.000 -0.333 0.000 1.028 1436 I HN 0.498 nan 8.210 nan 0.000 0.406 1437 Y N 0.825 121.215 120.300 0.149 0.000 2.200 1437 Y HA -0.143 4.408 4.550 0.001 0.000 0.290 1437 Y C 2.614 178.602 175.900 0.146 0.000 1.137 1437 Y CA 1.520 59.709 58.100 0.148 0.000 1.163 1437 Y CB -1.225 37.336 38.460 0.168 0.000 0.988 1437 Y HN 0.013 nan 8.280 nan 0.000 0.518 1438 V N -0.483 119.628 119.914 0.328 0.000 2.252 1438 V HA -0.373 3.747 4.120 0.001 0.000 0.249 1438 V C 2.057 178.246 176.094 0.159 0.000 1.056 1438 V CA 2.240 64.671 62.300 0.218 0.000 1.022 1438 V CB -0.993 30.957 31.823 0.211 0.000 0.641 1438 V HN 0.442 nan 8.190 nan 0.000 0.445 1439 Y N 0.968 121.309 120.300 0.069 0.000 2.151 1439 Y HA -0.269 4.282 4.550 0.001 0.000 0.284 1439 Y C 2.557 178.477 175.900 0.033 0.000 1.166 1439 Y CA 1.969 60.090 58.100 0.035 0.000 1.163 1439 Y CB -0.191 38.274 38.460 0.009 0.000 0.974 1439 Y HN 0.182 nan 8.280 nan 0.000 0.511 1440 K N -0.649 119.847 120.400 0.161 0.000 1.991 1440 K HA -0.197 4.124 4.320 0.001 0.000 0.212 1440 K C 1.917 178.530 176.600 0.022 0.000 1.049 1440 K CA 2.089 58.431 56.287 0.092 0.000 0.932 1440 K CB -0.810 31.749 32.500 0.099 0.000 0.717 1440 K HN 0.204 nan 8.250 nan 0.000 0.441 1441 V N 2.262 122.207 119.914 0.052 0.000 2.453 1441 V HA -0.256 3.865 4.120 0.001 0.000 0.252 1441 V C 2.303 178.391 176.094 -0.011 0.000 1.068 1441 V CA 1.470 63.793 62.300 0.037 0.000 1.070 1441 V CB -0.687 31.175 31.823 0.065 0.000 0.664 1441 V HN 0.269 nan 8.190 nan 0.000 0.461 1442 L N 0.812 121.989 121.223 -0.078 0.000 1.955 1442 L HA -0.181 4.160 4.340 0.001 0.000 0.213 1442 L C 2.519 179.323 176.870 -0.111 0.000 1.072 1442 L CA 2.065 56.822 54.840 -0.137 0.000 0.755 1442 L CB -1.024 40.852 42.059 -0.305 0.000 0.888 1442 L HN 0.172 nan 8.230 nan 0.000 0.432 1443 K N -0.202 120.081 120.400 -0.194 0.000 2.034 1443 K HA -0.311 4.010 4.320 0.001 0.000 0.214 1443 K C 2.107 178.687 176.600 -0.033 0.000 1.051 1443 K CA 2.148 58.368 56.287 -0.112 0.000 0.931 1443 K CB -0.890 31.550 32.500 -0.100 0.000 0.715 1443 K HN 0.631 nan 8.250 nan 0.000 0.446 1444 Q N 0.992 120.781 119.800 -0.018 0.000 2.268 1444 Q HA -0.174 4.167 4.340 0.001 0.000 0.210 1444 Q C 1.910 177.913 176.000 0.006 0.000 0.988 1444 Q CA 1.941 57.746 55.803 0.003 0.000 0.883 1444 Q CB 0.104 28.853 28.738 0.017 0.000 0.911 1444 Q HN 0.352 nan 8.270 nan 0.000 0.430 1445 V N -4.397 115.536 119.914 0.032 0.000 3.048 1445 V HA 0.151 4.271 4.120 0.001 0.000 0.241 1445 V C -0.052 176.045 176.094 0.005 0.000 1.129 1445 V CA 0.459 62.799 62.300 0.067 0.000 1.128 1445 V CB 0.280 32.213 31.823 0.183 0.000 0.849 1445 V HN 0.226 nan 8.190 nan 0.000 0.475 1446 H N 0.902 119.937 119.070 -0.057 0.000 2.538 1446 H HA 0.483 5.040 4.556 0.001 0.000 0.239 1446 H C -2.513 172.772 175.328 -0.071 0.000 1.401 1446 H CA -1.547 54.468 56.048 -0.056 0.000 1.499 1446 H CB 1.279 31.006 29.762 -0.059 0.000 1.624 1446 H HN 0.223 nan 8.280 nan 0.000 0.524 1447 P HA -0.145 nan 4.420 nan 0.000 0.221 1447 P C 0.638 177.940 177.300 0.003 0.000 1.145 1447 P CA 1.268 64.362 63.100 -0.011 0.000 0.795 1447 P CB 0.516 32.208 31.700 -0.013 0.000 0.775 1448 D N -2.230 118.183 120.400 0.020 0.000 2.379 1448 D HA 0.049 4.690 4.640 0.001 0.000 0.208 1448 D C 0.390 176.713 176.300 0.039 0.000 1.065 1448 D CA 0.594 54.610 54.000 0.028 0.000 0.848 1448 D CB 0.078 40.891 40.800 0.022 0.000 0.949 1448 D HN 0.156 nan 8.370 nan 0.000 0.509 1449 T N 0.327 114.913 114.554 0.052 0.000 2.909 1449 T HA 0.536 4.886 4.350 0.001 0.000 0.289 1449 T C 0.518 175.207 174.700 -0.018 0.000 1.005 1449 T CA -0.480 61.637 62.100 0.028 0.000 1.084 1449 T CB 2.059 70.943 68.868 0.027 0.000 0.975 1449 T HN -0.005 nan 8.240 nan 0.000 0.509 1450 G N 0.435 109.234 108.800 -0.001 0.000 2.644 1450 G HA2 0.761 4.722 3.960 0.001 0.000 0.307 1450 G HA3 0.761 4.722 3.960 0.001 0.000 0.307 1450 G C -1.536 173.378 174.900 0.024 0.000 1.250 1450 G CA -0.709 44.413 45.100 0.037 0.000 0.996 1450 G HN 0.805 nan 8.290 nan 0.000 0.489 1451 I N 0.518 121.139 120.570 0.085 0.000 2.534 1451 I HA 0.432 4.603 4.170 0.001 0.000 0.288 1451 I C 0.501 176.663 176.117 0.075 0.000 1.077 1451 I CA -0.709 60.628 61.300 0.061 0.000 1.051 1451 I CB 2.003 40.041 38.000 0.063 0.000 1.234 1451 I HN 0.696 nan 8.210 nan 0.000 0.425 1452 S N 4.367 120.092 115.700 0.042 0.000 2.589 1452 S HA 0.185 4.655 4.470 0.001 0.000 0.265 1452 S C 0.993 175.617 174.600 0.040 0.000 1.342 1452 S CA 0.109 58.331 58.200 0.036 0.000 1.005 1452 S CB 1.589 64.801 63.200 0.020 0.000 0.909 1452 S HN 0.731 nan 8.310 nan 0.000 0.555 1453 S N 1.524 117.243 115.700 0.031 0.000 2.354 1453 S HA -0.125 4.345 4.470 0.001 0.000 0.219 1453 S C 1.935 176.555 174.600 0.032 0.000 1.035 1453 S CA 1.605 59.824 58.200 0.030 0.000 1.037 1453 S CB -0.638 62.573 63.200 0.019 0.000 0.956 1453 S HN 0.779 nan 8.310 nan 0.000 0.428 1454 K N 1.212 121.627 120.400 0.025 0.000 2.089 1454 K HA -0.186 4.135 4.320 0.001 0.000 0.210 1454 K C 2.332 178.949 176.600 0.029 0.000 1.048 1454 K CA 1.365 57.666 56.287 0.025 0.000 0.926 1454 K CB -0.442 32.068 32.500 0.017 0.000 0.714 1454 K HN 0.368 nan 8.250 nan 0.000 0.448 1455 A N 1.492 124.327 122.820 0.025 0.000 1.892 1455 A HA -0.256 4.065 4.320 0.001 0.000 0.218 1455 A C 2.183 179.790 177.584 0.039 0.000 1.188 1455 A CA 2.000 54.049 52.037 0.020 0.000 0.631 1455 A CB -0.522 18.484 19.000 0.011 0.000 0.822 1455 A HN 0.274 nan 8.150 nan 0.000 0.447 1456 M N 0.088 119.722 119.600 0.056 0.000 2.080 1456 M HA -0.112 4.369 4.480 0.001 0.000 0.260 1456 M C 2.304 178.657 176.300 0.088 0.000 1.068 1456 M CA 2.219 57.569 55.300 0.083 0.000 1.109 1456 M CB -0.905 31.750 32.600 0.092 0.000 1.342 1456 M HN 0.435 nan 8.290 nan 0.000 0.405 1457 S N 0.004 115.746 115.700 0.070 0.000 2.359 1457 S HA -0.182 4.288 4.470 0.001 0.000 0.222 1457 S C 1.973 176.625 174.600 0.085 0.000 1.038 1457 S CA 1.960 60.203 58.200 0.071 0.000 1.051 1457 S CB -0.572 62.659 63.200 0.050 0.000 0.944 1457 S HN 0.575 nan 8.310 nan 0.000 0.433 1458 I N 1.362 121.974 120.570 0.070 0.000 2.091 1458 I HA -0.261 3.910 4.170 0.001 0.000 0.239 1458 I C 2.644 178.832 176.117 0.119 0.000 1.061 1458 I CA 1.522 62.868 61.300 0.078 0.000 1.317 1458 I CB -0.401 37.624 38.000 0.043 0.000 1.031 1458 I HN 0.366 nan 8.210 nan 0.000 0.401 1459 M N 0.124 119.786 119.600 0.103 0.000 2.143 1459 M HA -0.273 4.208 4.480 0.001 0.000 0.258 1459 M C 2.025 178.463 176.300 0.230 0.000 1.071 1459 M CA 1.844 57.231 55.300 0.144 0.000 1.088 1459 M CB -1.781 30.881 32.600 0.103 0.000 1.360 1459 M HN 0.318 nan 8.290 nan 0.000 0.404 1460 N N 0.117 118.937 118.700 0.200 0.000 2.106 1460 N HA -0.081 4.660 4.740 0.001 0.000 0.188 1460 N C 1.569 177.207 175.510 0.213 0.000 1.029 1460 N CA 1.883 55.078 53.050 0.241 0.000 0.848 1460 N CB -0.085 38.520 38.487 0.195 0.000 1.007 1460 N HN 0.205 nan 8.380 nan 0.000 0.423 1461 S N -0.202 115.599 115.700 0.168 0.000 2.387 1461 S HA -0.138 4.333 4.470 0.001 0.000 0.230 1461 S C 1.594 176.288 174.600 0.156 0.000 1.035 1461 S CA 1.055 59.339 58.200 0.139 0.000 1.014 1461 S CB -0.619 62.650 63.200 0.116 0.000 0.836 1461 S HN 0.471 nan 8.310 nan 0.000 0.466 1462 F N 2.797 122.770 119.950 0.039 0.000 2.026 1462 F HA -0.183 4.345 4.527 0.002 0.000 0.296 1462 F C 2.194 177.995 175.800 0.001 0.000 1.133 1462 F CA 1.399 59.408 58.000 0.016 0.000 1.188 1462 F CB -0.903 38.098 39.000 0.001 0.000 0.968 1462 F HN -0.017 nan 8.300 nan 0.000 0.476 1463 V N 1.197 121.044 119.914 -0.113 0.000 2.287 1463 V HA -0.376 3.744 4.120 0.001 0.000 0.248 1463 V C 2.365 178.330 176.094 -0.215 0.000 1.053 1463 V CA 2.252 64.337 62.300 -0.358 0.000 1.027 1463 V CB -1.051 30.454 31.823 -0.530 0.000 0.646 1463 V HN 0.409 nan 8.190 nan 0.000 0.447 1464 N N 0.112 118.826 118.700 0.023 0.000 2.094 1464 N HA -0.207 4.533 4.740 0.001 0.000 0.191 1464 N C 1.717 177.268 175.510 0.068 0.000 1.023 1464 N CA 1.870 54.998 53.050 0.129 0.000 0.857 1464 N CB -0.550 38.023 38.487 0.143 0.000 1.013 1464 N HN 0.589 nan 8.380 nan 0.000 0.426 1465 D N 0.850 121.237 120.400 -0.021 0.000 2.095 1465 D HA -0.110 4.531 4.640 0.001 0.000 0.192 1465 D C 1.954 178.192 176.300 -0.104 0.000 0.990 1465 D CA 1.059 55.029 54.000 -0.049 0.000 0.836 1465 D CB -0.357 40.404 40.800 -0.066 0.000 0.979 1465 D HN -0.029 nan 8.370 nan 0.000 0.447 1466 V N 0.698 120.445 119.914 -0.277 0.000 2.453 1466 V HA -0.223 3.897 4.120 0.001 0.000 0.252 1466 V C 2.355 178.362 176.094 -0.145 0.000 1.068 1466 V CA 1.702 63.833 62.300 -0.282 0.000 1.070 1466 V CB -0.829 30.689 31.823 -0.509 0.000 0.664 1466 V HN 0.209 nan 8.190 nan 0.000 0.461 1467 F N 1.427 121.255 119.950 -0.203 0.000 2.051 1467 F HA -0.180 4.347 4.527 0.001 0.000 0.296 1467 F C 2.443 178.193 175.800 -0.084 0.000 1.122 1467 F CA 2.216 60.141 58.000 -0.125 0.000 1.201 1467 F CB -0.290 38.673 39.000 -0.061 0.000 0.978 1467 F HN 0.193 nan 8.300 nan 0.000 0.472 1468 E N 0.202 120.480 120.200 0.130 0.000 2.070 1468 E HA -0.270 4.080 4.350 0.001 0.000 0.197 1468 E C 2.304 178.849 176.600 -0.091 0.000 1.004 1468 E CA 1.678 58.101 56.400 0.038 0.000 0.805 1468 E CB -0.344 29.409 29.700 0.088 0.000 0.744 1468 E HN 0.473 nan 8.360 nan 0.000 0.451 1469 R N 0.490 120.937 120.500 -0.089 0.000 2.080 1469 R HA -0.135 4.206 4.340 0.001 0.000 0.236 1469 R C 2.525 178.743 176.300 -0.136 0.000 1.137 1469 R CA 1.416 57.459 56.100 -0.096 0.000 0.943 1469 R CB -0.502 29.747 30.300 -0.085 0.000 0.846 1469 R HN 0.247 nan 8.270 nan 0.000 0.431 1470 I N 0.671 121.128 120.570 -0.187 0.000 2.252 1470 I HA -0.221 3.949 4.170 0.001 0.000 0.245 1470 I C 2.699 178.662 176.117 -0.258 0.000 1.102 1470 I CA 1.164 62.340 61.300 -0.207 0.000 1.385 1470 I CB -0.548 37.318 38.000 -0.223 0.000 1.064 1470 I HN 0.183 nan 8.210 nan 0.000 0.414 1471 A N 1.264 123.846 122.820 -0.396 0.000 1.902 1471 A HA -0.120 4.201 4.320 0.001 0.000 0.217 1471 A C 2.448 179.907 177.584 -0.208 0.000 1.181 1471 A CA 1.910 53.713 52.037 -0.390 0.000 0.623 1471 A CB -1.444 17.208 19.000 -0.580 0.000 0.818 1471 A HN 0.453 nan 8.150 nan 0.000 0.443 1472 G N -0.374 108.327 108.800 -0.165 0.000 2.514 1472 G HA2 -0.320 3.641 3.960 0.001 0.000 0.217 1472 G HA3 -0.320 3.641 3.960 0.001 0.000 0.217 1472 G C 1.480 176.316 174.900 -0.107 0.000 1.198 1472 G CA 1.468 46.504 45.100 -0.107 0.000 0.780 1472 G HN 0.537 nan 8.290 nan 0.000 0.565 1473 E N 0.872 121.010 120.200 -0.103 0.000 2.110 1473 E HA 0.050 4.401 4.350 0.001 0.000 0.193 1473 E C 2.673 179.205 176.600 -0.114 0.000 0.988 1473 E CA 1.319 57.663 56.400 -0.093 0.000 0.804 1473 E CB -0.589 29.073 29.700 -0.063 0.000 0.745 1473 E HN 0.315 nan 8.360 nan 0.000 0.458 1474 A N -0.132 122.617 122.820 -0.118 0.000 1.972 1474 A HA -0.162 4.159 4.320 0.001 0.000 0.219 1474 A C 2.353 179.874 177.584 -0.105 0.000 1.169 1474 A CA 1.862 53.832 52.037 -0.112 0.000 0.635 1474 A CB -0.844 18.078 19.000 -0.130 0.000 0.810 1474 A HN 0.334 nan 8.150 nan 0.000 0.446 1475 S N -0.627 115.017 115.700 -0.092 0.000 2.345 1475 S HA -0.178 4.293 4.470 0.001 0.000 0.220 1475 S C 2.170 176.776 174.600 0.009 0.000 1.031 1475 S CA 1.382 59.572 58.200 -0.016 0.000 0.996 1475 S CB -0.346 62.851 63.200 -0.005 0.000 0.882 1475 S HN 0.588 nan 8.310 nan 0.000 0.445 1476 R N 0.311 120.709 120.500 -0.169 0.000 2.097 1476 R HA -0.058 4.283 4.340 0.001 0.000 0.236 1476 R C 2.443 178.301 176.300 -0.737 0.000 1.135 1476 R CA 2.082 57.885 56.100 -0.496 0.000 0.934 1476 R CB -0.779 29.228 30.300 -0.488 0.000 0.846 1476 R HN 0.437 nan 8.270 nan 0.000 0.431 1477 L N -0.144 120.822 121.223 -0.428 0.000 2.034 1477 L HA -0.320 4.021 4.340 0.001 0.000 0.217 1477 L C 2.633 179.420 176.870 -0.138 0.000 1.077 1477 L CA 1.677 56.392 54.840 -0.209 0.000 0.769 1477 L CB -0.630 41.387 42.059 -0.071 0.000 0.890 1477 L HN 0.387 nan 8.230 nan 0.000 0.435 1478 A N -1.132 121.604 122.820 -0.139 0.000 1.865 1478 A HA -0.253 4.068 4.320 0.001 0.000 0.217 1478 A C 2.130 179.627 177.584 -0.144 0.000 1.191 1478 A CA 1.672 53.629 52.037 -0.135 0.000 0.623 1478 A CB -0.933 17.959 19.000 -0.180 0.000 0.826 1478 A HN 0.473 nan 8.150 nan 0.000 0.444 1479 H N -1.831 117.146 119.070 -0.154 0.000 2.319 1479 H HA -0.190 4.367 4.556 0.001 0.000 0.297 1479 H C 2.105 177.462 175.328 0.049 0.000 1.097 1479 H CA 2.195 58.192 56.048 -0.084 0.000 1.285 1479 H CB -0.398 29.284 29.762 -0.133 0.000 1.368 1479 H HN 0.618 nan 8.280 nan 0.000 0.495 1480 Y N 1.268 121.633 120.300 0.108 0.000 2.165 1480 Y HA -0.158 4.392 4.550 0.001 0.000 0.286 1480 Y C 2.204 178.120 175.900 0.027 0.000 1.155 1480 Y CA 0.708 58.840 58.100 0.054 0.000 1.164 1480 Y CB -0.628 37.853 38.460 0.034 0.000 0.978 1480 Y HN 0.254 nan 8.280 nan 0.000 0.513 1481 N N 0.366 119.171 118.700 0.176 0.000 2.461 1481 N HA -0.044 4.696 4.740 0.001 0.000 0.188 1481 N C 0.007 175.541 175.510 0.039 0.000 1.134 1481 N CA 0.368 53.470 53.050 0.086 0.000 0.878 1481 N CB -0.046 38.475 38.487 0.056 0.000 0.972 1481 N HN 0.299 nan 8.380 nan 0.000 0.456 1482 K N 0.397 120.816 120.400 0.032 0.000 3.125 1482 K HA -0.159 4.161 4.320 0.001 0.000 0.268 1482 K C -0.494 176.085 176.600 -0.035 0.000 1.078 1482 K CA 0.569 56.856 56.287 0.000 0.000 0.775 1482 K CB -0.696 31.814 32.500 0.017 0.000 1.253 1482 K HN 0.161 nan 8.250 nan 0.000 0.486 1483 R N -0.065 120.393 120.500 -0.069 0.000 2.668 1483 R HA 0.282 4.623 4.340 0.001 0.000 0.279 1483 R C 1.120 177.338 176.300 -0.136 0.000 0.976 1483 R CA -0.072 55.980 56.100 -0.080 0.000 0.978 1483 R CB 1.569 31.828 30.300 -0.068 0.000 1.133 1483 R HN 0.261 nan 8.270 nan 0.000 0.484 1484 S N -1.284 114.352 115.700 -0.107 0.000 2.559 1484 S HA 0.131 4.601 4.470 0.001 0.000 0.226 1484 S C 0.247 174.785 174.600 -0.103 0.000 1.000 1484 S CA -0.312 57.814 58.200 -0.123 0.000 0.948 1484 S CB 0.543 63.696 63.200 -0.078 0.000 0.870 1484 S HN 0.481 nan 8.310 nan 0.000 0.497 1485 T N 2.506 117.008 114.554 -0.087 0.000 2.861 1485 T HA 0.564 4.915 4.350 0.001 0.000 0.287 1485 T C -0.604 174.055 174.700 -0.068 0.000 1.003 1485 T CA -0.499 61.562 62.100 -0.065 0.000 0.977 1485 T CB 1.574 70.416 68.868 -0.042 0.000 0.996 1485 T HN 0.192 nan 8.240 nan 0.000 0.448 1486 I N 3.867 124.400 120.570 -0.062 0.000 2.291 1486 I HA 0.287 4.457 4.170 0.001 0.000 0.290 1486 I C 1.127 177.214 176.117 -0.049 0.000 1.050 1486 I CA -0.475 60.788 61.300 -0.063 0.000 1.245 1486 I CB 0.852 38.811 38.000 -0.068 0.000 1.405 1486 I HN 0.719 nan 8.210 nan 0.000 0.478 1487 T N 0.889 115.416 114.554 -0.044 0.000 2.923 1487 T HA 0.228 4.579 4.350 0.001 0.000 0.281 1487 T C 1.309 175.986 174.700 -0.038 0.000 0.995 1487 T CA -0.257 61.823 62.100 -0.033 0.000 0.985 1487 T CB 1.580 70.435 68.868 -0.023 0.000 1.114 1487 T HN 0.547 nan 8.240 nan 0.000 0.548 1488 S N 0.345 116.026 115.700 -0.031 0.000 2.400 1488 S HA -0.196 4.275 4.470 0.001 0.000 0.232 1488 S C 2.025 176.607 174.600 -0.030 0.000 1.025 1488 S CA 0.982 59.161 58.200 -0.034 0.000 0.993 1488 S CB -0.758 62.427 63.200 -0.024 0.000 0.808 1488 S HN 0.804 nan 8.310 nan 0.000 0.478 1489 R N 1.898 122.385 120.500 -0.023 0.000 2.112 1489 R HA -0.154 4.186 4.340 0.001 0.000 0.242 1489 R C 2.005 178.290 176.300 -0.026 0.000 1.137 1489 R CA 2.078 58.167 56.100 -0.019 0.000 0.944 1489 R CB -0.761 29.530 30.300 -0.014 0.000 0.857 1489 R HN 0.404 nan 8.270 nan 0.000 0.435 1490 E N 0.137 120.315 120.200 -0.036 0.000 2.031 1490 E HA -0.119 4.231 4.350 0.001 0.000 0.193 1490 E C 1.938 178.505 176.600 -0.056 0.000 0.994 1490 E CA 1.362 57.734 56.400 -0.046 0.000 0.800 1490 E CB -0.290 29.373 29.700 -0.061 0.000 0.752 1490 E HN 0.254 nan 8.360 nan 0.000 0.447 1491 I N 1.096 121.627 120.570 -0.065 0.000 2.185 1491 I HA -0.329 3.842 4.170 0.001 0.000 0.246 1491 I C 2.430 178.513 176.117 -0.057 0.000 1.088 1491 I CA 1.562 62.816 61.300 -0.077 0.000 1.347 1491 I CB -1.211 36.742 38.000 -0.079 0.000 1.041 1491 I HN 0.277 nan 8.210 nan 0.000 0.415 1492 Q N 0.459 120.236 119.800 -0.039 0.000 1.993 1492 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 1492 Q C 2.204 178.192 176.000 -0.021 0.000 0.984 1492 Q CA 2.843 58.631 55.803 -0.025 0.000 0.837 1492 Q CB -0.028 28.701 28.738 -0.015 0.000 0.902 1492 Q HN 0.466 nan 8.270 nan 0.000 0.423 1493 T N 0.909 115.453 114.554 -0.018 0.000 2.699 1493 T HA -0.209 4.141 4.350 0.001 0.000 0.268 1493 T C 1.790 176.480 174.700 -0.016 0.000 1.036 1493 T CA 1.299 63.393 62.100 -0.010 0.000 1.147 1493 T CB -0.530 68.336 68.868 -0.003 0.000 0.862 1493 T HN 0.487 nan 8.240 nan 0.000 0.446 1494 A N 0.974 123.774 122.820 -0.032 0.000 1.883 1494 A HA -0.095 4.226 4.320 0.001 0.000 0.217 1494 A C 2.622 180.181 177.584 -0.041 0.000 1.186 1494 A CA 1.637 53.647 52.037 -0.045 0.000 0.624 1494 A CB -1.150 17.804 19.000 -0.075 0.000 0.822 1494 A HN 0.360 nan 8.150 nan 0.000 0.444 1495 V N -0.064 119.825 119.914 -0.042 0.000 2.407 1495 V HA -0.253 3.868 4.120 0.001 0.000 0.248 1495 V C 2.673 178.757 176.094 -0.016 0.000 1.055 1495 V CA 2.170 64.450 62.300 -0.034 0.000 1.049 1495 V CB -0.768 31.037 31.823 -0.030 0.000 0.662 1495 V HN 0.514 nan 8.190 nan 0.000 0.455 1496 R N -0.558 119.936 120.500 -0.009 0.000 2.081 1496 R HA -0.095 4.246 4.340 0.001 0.000 0.235 1496 R C 2.274 178.575 176.300 0.000 0.000 1.131 1496 R CA 1.347 57.447 56.100 0.000 0.000 0.960 1496 R CB -0.389 29.913 30.300 0.003 0.000 0.856 1496 R HN 0.422 nan 8.270 nan 0.000 0.436 1497 L N 0.453 121.675 121.223 -0.002 0.000 2.093 1497 L HA -0.148 4.193 4.340 0.001 0.000 0.208 1497 L C 2.130 178.998 176.870 -0.004 0.000 1.085 1497 L CA 1.106 55.947 54.840 0.001 0.000 0.755 1497 L CB -0.151 41.911 42.059 0.005 0.000 0.904 1497 L HN 0.216 nan 8.230 nan 0.000 0.435 1498 L N -1.035 120.180 121.223 -0.013 0.000 2.416 1498 L HA 0.110 4.451 4.340 0.001 0.000 0.216 1498 L C 0.561 177.426 176.870 -0.009 0.000 1.098 1498 L CA 0.004 54.835 54.840 -0.016 0.000 0.840 1498 L CB 0.195 42.233 42.059 -0.035 0.000 0.981 1498 L HN 0.117 nan 8.230 nan 0.000 0.462 1499 L N -0.135 121.085 121.223 -0.005 0.000 2.331 1499 L HA 0.436 4.777 4.340 0.001 0.000 0.275 1499 L C -2.169 174.703 176.870 0.004 0.000 1.022 1499 L CA -2.037 52.804 54.840 0.002 0.000 0.812 1499 L CB 1.044 43.106 42.059 0.004 0.000 1.257 1499 L HN -0.278 nan 8.230 nan 0.000 0.435 1500 P HA 0.014 nan 4.420 nan 0.000 0.269 1500 P C 0.722 178.021 177.300 -0.001 0.000 1.215 1500 P CA 0.166 63.267 63.100 0.001 0.000 0.780 1500 P CB 0.764 32.464 31.700 -0.001 0.000 0.898 1501 G N 1.801 110.602 108.800 0.001 0.000 2.907 1501 G HA2 -0.378 3.583 3.960 0.001 0.000 0.235 1501 G HA3 -0.378 3.583 3.960 0.001 0.000 0.235 1501 G C 1.419 176.323 174.900 0.008 0.000 1.198 1501 G CA 1.274 46.377 45.100 0.005 0.000 0.766 1501 G HN 0.503 nan 8.290 nan 0.000 0.763 1502 E N -0.277 119.918 120.200 -0.007 0.000 2.110 1502 E HA -0.041 4.309 4.350 0.001 0.000 0.193 1502 E C 2.538 179.101 176.600 -0.061 0.000 0.988 1502 E CA 0.499 56.888 56.400 -0.018 0.000 0.804 1502 E CB -0.436 29.230 29.700 -0.056 0.000 0.745 1502 E HN 0.296 nan 8.360 nan 0.000 0.458 1503 L N 0.176 121.354 121.223 -0.075 0.000 1.989 1503 L HA -0.157 4.183 4.340 0.001 0.000 0.211 1503 L C 2.145 179.015 176.870 0.000 0.000 1.071 1503 L CA 2.206 57.003 54.840 -0.072 0.000 0.749 1503 L CB -1.103 40.935 42.059 -0.035 0.000 0.890 1503 L HN 0.180 nan 8.230 nan 0.000 0.431 1504 A N -1.073 121.756 122.820 0.015 0.000 1.978 1504 A HA -0.280 4.041 4.320 0.001 0.000 0.220 1504 A C 2.391 180.010 177.584 0.058 0.000 1.170 1504 A CA 1.967 54.022 52.037 0.029 0.000 0.636 1504 A CB -0.570 18.441 19.000 0.018 0.000 0.810 1504 A HN 0.489 nan 8.150 nan 0.000 0.448 1505 K N -0.658 119.794 120.400 0.086 0.000 1.969 1505 K HA -0.234 4.087 4.320 0.001 0.000 0.216 1505 K C 1.942 178.647 176.600 0.175 0.000 1.048 1505 K CA 1.875 58.240 56.287 0.130 0.000 0.948 1505 K CB -0.521 32.091 32.500 0.186 0.000 0.726 1505 K HN 0.731 nan 8.250 nan 0.000 0.442 1506 H N -0.399 118.676 119.070 0.008 0.000 2.319 1506 H HA -0.133 4.423 4.556 0.001 0.000 0.299 1506 H C 2.171 177.504 175.328 0.008 0.000 1.092 1506 H CA 0.824 56.877 56.048 0.009 0.000 1.302 1506 H CB -0.109 29.661 29.762 0.012 0.000 1.373 1506 H HN 0.469 nan 8.280 nan 0.000 0.497 1507 A N 0.938 123.848 122.820 0.150 0.000 1.903 1507 A HA -0.202 4.119 4.320 0.001 0.000 0.219 1507 A C 2.754 180.365 177.584 0.046 0.000 1.191 1507 A CA 2.130 54.211 52.037 0.074 0.000 0.638 1507 A CB -1.015 18.012 19.000 0.045 0.000 0.823 1507 A HN 0.217 nan 8.150 nan 0.000 0.451 1508 V N -0.468 119.472 119.914 0.043 0.000 2.307 1508 V HA -0.204 3.917 4.120 0.001 0.000 0.245 1508 V C 2.830 178.934 176.094 0.016 0.000 1.045 1508 V CA 2.256 64.569 62.300 0.022 0.000 1.024 1508 V CB -0.859 30.977 31.823 0.020 0.000 0.651 1508 V HN 0.763 nan 8.190 nan 0.000 0.449 1509 S N -0.175 115.534 115.700 0.016 0.000 2.377 1509 S HA -0.302 4.169 4.470 0.001 0.000 0.224 1509 S C 2.052 176.652 174.600 0.000 0.000 1.042 1509 S CA 2.100 60.295 58.200 -0.008 0.000 1.086 1509 S CB -0.441 62.730 63.200 -0.049 0.000 0.995 1509 S HN 0.602 nan 8.310 nan 0.000 0.428 1510 E N 0.751 120.959 120.200 0.013 0.000 2.086 1510 E HA -0.126 4.225 4.350 0.001 0.000 0.200 1510 E C 2.267 178.875 176.600 0.014 0.000 1.012 1510 E CA 1.423 57.835 56.400 0.019 0.000 0.812 1510 E CB -1.409 28.314 29.700 0.038 0.000 0.743 1510 E HN 0.673 nan 8.360 nan 0.000 0.453 1511 G N 0.369 109.176 108.800 0.011 0.000 2.459 1511 G HA2 -0.287 3.674 3.960 0.001 0.000 0.217 1511 G HA3 -0.287 3.674 3.960 0.001 0.000 0.217 1511 G C 1.711 176.612 174.900 0.001 0.000 1.183 1511 G CA 1.716 46.816 45.100 0.000 0.000 0.776 1511 G HN 0.288 nan 8.290 nan 0.000 0.552 1512 T N 0.221 114.778 114.554 0.005 0.000 2.833 1512 T HA -0.060 4.291 4.350 0.001 0.000 0.269 1512 T C 2.172 176.882 174.700 0.016 0.000 1.054 1512 T CA 1.495 63.601 62.100 0.009 0.000 1.135 1512 T CB -0.084 68.788 68.868 0.006 0.000 0.869 1512 T HN 0.388 nan 8.240 nan 0.000 0.466 1513 K N 1.159 121.568 120.400 0.015 0.000 2.002 1513 K HA -0.045 4.275 4.320 0.001 0.000 0.209 1513 K C 2.619 179.241 176.600 0.036 0.000 1.048 1513 K CA 1.221 57.521 56.287 0.021 0.000 0.930 1513 K CB -0.419 32.091 32.500 0.015 0.000 0.714 1513 K HN 0.244 nan 8.250 nan 0.000 0.438 1514 A N 0.729 123.567 122.820 0.031 0.000 1.884 1514 A HA -0.202 4.119 4.320 0.001 0.000 0.219 1514 A C 2.287 179.912 177.584 0.068 0.000 1.197 1514 A CA 2.229 54.289 52.037 0.039 0.000 0.637 1514 A CB -0.993 18.011 19.000 0.005 0.000 0.827 1514 A HN 0.218 nan 8.150 nan 0.000 0.450 1515 V N -0.988 118.954 119.914 0.047 0.000 2.295 1515 V HA -0.220 3.901 4.120 0.001 0.000 0.246 1515 V C 2.711 178.888 176.094 0.138 0.000 1.049 1515 V CA 2.471 64.825 62.300 0.090 0.000 1.024 1515 V CB -1.228 30.623 31.823 0.047 0.000 0.648 1515 V HN 0.639 nan 8.190 nan 0.000 0.447 1516 T N -0.512 114.091 114.554 0.082 0.000 2.580 1516 T HA -0.305 4.046 4.350 0.001 0.000 0.265 1516 T C 2.011 176.757 174.700 0.076 0.000 1.063 1516 T CA 2.266 64.405 62.100 0.066 0.000 1.170 1516 T CB -0.254 68.637 68.868 0.039 0.000 0.863 1516 T HN 0.422 nan 8.240 nan 0.000 0.418 1517 K N -0.642 119.805 120.400 0.079 0.000 2.113 1517 K HA -0.188 4.133 4.320 0.001 0.000 0.208 1517 K C 2.158 178.821 176.600 0.106 0.000 1.047 1517 K CA 1.556 57.888 56.287 0.076 0.000 0.928 1517 K CB -0.320 32.223 32.500 0.073 0.000 0.716 1517 K HN 0.467 nan 8.250 nan 0.000 0.446 1518 Y N 1.178 121.485 120.300 0.010 0.000 2.163 1518 Y HA -0.202 4.349 4.550 0.001 0.000 0.288 1518 Y C 2.174 178.079 175.900 0.009 0.000 1.136 1518 Y CA 2.130 60.237 58.100 0.012 0.000 1.147 1518 Y CB -0.571 37.897 38.460 0.013 0.000 0.987 1518 Y HN 0.019 nan 8.280 nan 0.000 0.509 1519 T N -0.203 114.372 114.554 0.035 0.000 2.684 1519 T HA -0.139 4.212 4.350 0.001 0.000 0.267 1519 T C 0.955 175.593 174.700 -0.104 0.000 1.036 1519 T CA 1.572 63.632 62.100 -0.067 0.000 1.148 1519 T CB -0.494 68.392 68.868 0.030 0.000 0.863 1519 T HN 0.195 nan 8.240 nan 0.000 0.436 1520 S N 1.918 117.590 115.700 -0.047 0.000 3.065 1520 S HA 0.606 5.077 4.470 0.001 0.000 0.311 1520 S C -0.119 174.444 174.600 -0.061 0.000 1.204 1520 S CA -0.515 57.659 58.200 -0.043 0.000 1.040 1520 S CB -0.252 62.940 63.200 -0.013 0.000 1.436 1520 S HN 0.640 nan 8.310 nan 0.000 0.532 1521 A N 3.223 125.986 122.820 -0.095 0.000 2.601 1521 A HA 0.459 4.780 4.320 0.001 0.000 0.303 1521 A C -0.492 177.025 177.584 -0.113 0.000 1.004 1521 A CA -1.327 50.652 52.037 -0.096 0.000 0.742 1521 A CB 0.816 19.748 19.000 -0.114 0.000 1.250 1521 A HN 0.602 nan 8.150 nan 0.000 0.406 1522 K N 0.000 120.355 120.400 -0.075 0.000 2.780 1522 K HA 0.000 4.321 4.320 0.001 0.000 0.191 1522 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 1522 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 1522 K HN 0.000 nan 8.250 nan 0.000 0.543