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 1p3o_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 0.000 176.580 176.600 -0.034 0.000 0.988 1431 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 1431 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 1432 E N 0.914 121.082 120.200 -0.055 0.000 2.404 1432 E HA 0.211 4.561 4.350 -0.000 0.000 0.261 1432 E C -0.122 176.423 176.600 -0.092 0.000 1.074 1432 E CA 0.257 56.607 56.400 -0.083 0.000 0.917 1432 E CB 1.086 30.708 29.700 -0.130 0.000 0.965 1432 E HN 0.464 nan 8.360 nan 0.000 0.433 1433 S N 1.379 117.022 115.700 -0.096 0.000 2.565 1433 S HA 0.231 4.701 4.470 -0.000 0.000 0.269 1433 S C -0.816 173.766 174.600 -0.032 0.000 1.153 1433 S CA -0.663 57.508 58.200 -0.047 0.000 0.835 1433 S CB 0.457 63.680 63.200 0.038 0.000 1.122 1433 S HN 0.502 nan 8.310 nan 0.000 0.462 1434 Y N 1.870 122.233 120.300 0.105 0.000 2.490 1434 Y HA 0.310 4.860 4.550 -0.000 0.000 0.281 1434 Y C 2.371 178.434 175.900 0.273 0.000 1.174 1434 Y CA 0.465 58.684 58.100 0.199 0.000 1.295 1434 Y CB -0.422 38.089 38.460 0.085 0.000 1.062 1434 Y HN 0.821 nan 8.280 nan 0.000 0.522 1435 A N 1.413 124.404 122.820 0.286 0.000 1.896 1435 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 1435 A C 2.198 179.892 177.584 0.182 0.000 1.206 1435 A CA 2.499 54.660 52.037 0.207 0.000 0.647 1435 A CB -1.179 17.892 19.000 0.118 0.000 0.828 1435 A HN 0.666 nan 8.150 nan 0.000 0.455 1436 I N -4.035 116.571 120.570 0.060 0.000 2.315 1436 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 1436 I C 2.274 178.366 176.117 -0.041 0.000 1.117 1436 I CA 1.726 62.976 61.300 -0.083 0.000 1.404 1436 I CB -0.642 37.164 38.000 -0.324 0.000 1.071 1436 I HN 0.332 nan 8.210 nan 0.000 0.419 1437 Y N 1.371 121.756 120.300 0.142 0.000 2.314 1437 Y HA -0.006 4.544 4.550 0.000 0.000 0.293 1437 Y C 2.706 178.696 175.900 0.150 0.000 1.129 1437 Y CA 0.979 59.163 58.100 0.142 0.000 1.201 1437 Y CB -1.033 37.518 38.460 0.152 0.000 0.999 1437 Y HN -0.057 nan 8.280 nan 0.000 0.541 1438 V N -0.451 119.671 119.914 0.347 0.000 2.255 1438 V HA -0.360 3.760 4.120 -0.000 0.000 0.247 1438 V C 2.062 178.266 176.094 0.182 0.000 1.051 1438 V CA 2.175 64.618 62.300 0.238 0.000 1.018 1438 V CB -0.922 31.038 31.823 0.227 0.000 0.641 1438 V HN 0.430 nan 8.190 nan 0.000 0.445 1439 Y N 1.019 121.372 120.300 0.088 0.000 2.165 1439 Y HA -0.283 4.267 4.550 -0.000 0.000 0.286 1439 Y C 2.534 178.462 175.900 0.047 0.000 1.155 1439 Y CA 2.032 60.163 58.100 0.051 0.000 1.164 1439 Y CB -0.195 38.277 38.460 0.020 0.000 0.978 1439 Y HN 0.198 nan 8.280 nan 0.000 0.513 1440 K N -0.760 119.744 120.400 0.174 0.000 2.009 1440 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 1440 K C 1.962 178.576 176.600 0.023 0.000 1.049 1440 K CA 1.958 58.304 56.287 0.098 0.000 0.929 1440 K CB -0.735 31.834 32.500 0.115 0.000 0.714 1440 K HN 0.163 nan 8.250 nan 0.000 0.440 1441 V N 1.947 121.894 119.914 0.056 0.000 2.380 1441 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 1441 V C 2.247 178.329 176.094 -0.021 0.000 1.063 1441 V CA 1.602 63.923 62.300 0.034 0.000 1.055 1441 V CB -0.494 31.370 31.823 0.068 0.000 0.657 1441 V HN 0.287 nan 8.190 nan 0.000 0.455 1442 L N 0.076 121.254 121.223 -0.074 0.000 2.083 1442 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 1442 L C 2.330 179.117 176.870 -0.139 0.000 1.083 1442 L CA 1.958 56.726 54.840 -0.121 0.000 0.752 1442 L CB -0.753 41.163 42.059 -0.239 0.000 0.899 1442 L HN 0.134 nan 8.230 nan 0.000 0.433 1443 K N -0.327 119.956 120.400 -0.194 0.000 2.217 1443 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 1443 K C 2.082 178.644 176.600 -0.063 0.000 1.051 1443 K CA 1.170 57.380 56.287 -0.129 0.000 0.952 1443 K CB -0.283 32.152 32.500 -0.109 0.000 0.736 1443 K HN 0.579 nan 8.250 nan 0.000 0.453 1444 Q N 0.006 119.777 119.800 -0.049 0.000 2.245 1444 Q HA -0.022 4.318 4.340 -0.000 0.000 0.201 1444 Q C 1.922 177.877 176.000 -0.076 0.000 0.955 1444 Q CA 0.678 56.457 55.803 -0.041 0.000 0.870 1444 Q CB 0.277 29.004 28.738 -0.019 0.000 0.945 1444 Q HN 0.007 nan 8.270 nan 0.000 0.461 1445 V N -0.603 119.253 119.914 -0.097 0.000 2.492 1445 V HA -0.054 4.066 4.120 -0.000 0.000 0.241 1445 V C 0.555 176.409 176.094 -0.400 0.000 1.041 1445 V CA 0.993 63.170 62.300 -0.205 0.000 1.057 1445 V CB 0.158 31.908 31.823 -0.123 0.000 0.711 1445 V HN 0.313 nan 8.190 nan 0.000 0.468 1446 H N -0.874 118.164 119.070 -0.053 0.000 2.607 1446 H HA 0.258 4.814 4.556 0.000 0.000 0.248 1446 H C -2.038 173.251 175.328 -0.064 0.000 1.355 1446 H CA -1.457 54.562 56.048 -0.050 0.000 1.524 1446 H CB 1.454 31.185 29.762 -0.052 0.000 1.563 1446 H HN 0.186 nan 8.280 nan 0.000 0.509 1447 P HA -0.167 nan 4.420 nan 0.000 0.217 1447 P C 0.762 178.069 177.300 0.012 0.000 1.151 1447 P CA 1.474 64.574 63.100 -0.001 0.000 0.849 1447 P CB 0.439 32.139 31.700 -0.000 0.000 0.787 1448 D N -2.124 118.297 120.400 0.035 0.000 2.368 1448 D HA 0.067 4.707 4.640 -0.000 0.000 0.218 1448 D C 0.109 176.421 176.300 0.020 0.000 1.112 1448 D CA 0.521 54.538 54.000 0.029 0.000 0.834 1448 D CB 0.125 40.943 40.800 0.030 0.000 0.953 1448 D HN 0.185 nan 8.370 nan 0.000 0.505 1449 T N 0.187 114.749 114.554 0.014 0.000 2.859 1449 T HA 0.567 4.917 4.350 -0.000 0.000 0.281 1449 T C 0.528 175.211 174.700 -0.029 0.000 1.005 1449 T CA -0.658 61.431 62.100 -0.019 0.000 1.025 1449 T CB 2.401 71.235 68.868 -0.057 0.000 0.977 1449 T HN 0.017 nan 8.240 nan 0.000 0.458 1450 G N 0.613 109.409 108.800 -0.007 0.000 2.820 1450 G HA2 0.808 4.768 3.960 -0.000 0.000 0.291 1450 G HA3 0.808 4.768 3.960 -0.000 0.000 0.291 1450 G C -1.415 173.503 174.900 0.030 0.000 1.323 1450 G CA -0.732 44.391 45.100 0.039 0.000 1.055 1450 G HN 0.802 nan 8.290 nan 0.000 0.520 1451 I N 0.271 120.893 120.570 0.086 0.000 2.649 1451 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 1451 I C 0.396 176.559 176.117 0.078 0.000 1.222 1451 I CA -0.685 60.655 61.300 0.067 0.000 1.046 1451 I CB 1.936 39.981 38.000 0.076 0.000 1.272 1451 I HN 0.737 nan 8.210 nan 0.000 0.425 1452 S N 4.330 120.058 115.700 0.046 0.000 2.596 1452 S HA 0.224 4.694 4.470 -0.000 0.000 0.260 1452 S C 0.997 175.624 174.600 0.045 0.000 1.336 1452 S CA 0.168 58.391 58.200 0.039 0.000 0.993 1452 S CB 1.529 64.743 63.200 0.023 0.000 0.923 1452 S HN 0.702 nan 8.310 nan 0.000 0.567 1453 S N 1.455 117.177 115.700 0.035 0.000 2.344 1453 S HA -0.112 4.358 4.470 -0.000 0.000 0.217 1453 S C 1.895 176.517 174.600 0.037 0.000 1.033 1453 S CA 1.457 59.678 58.200 0.035 0.000 1.017 1453 S CB -0.621 62.593 63.200 0.024 0.000 0.941 1453 S HN 0.757 nan 8.310 nan 0.000 0.430 1454 K N 1.375 121.792 120.400 0.029 0.000 2.127 1454 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 1454 K C 2.301 178.921 176.600 0.032 0.000 1.047 1454 K CA 1.347 57.651 56.287 0.028 0.000 0.927 1454 K CB -0.357 32.154 32.500 0.020 0.000 0.716 1454 K HN 0.368 nan 8.250 nan 0.000 0.450 1455 A N 1.068 123.906 122.820 0.030 0.000 1.929 1455 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 1455 A C 2.097 179.710 177.584 0.048 0.000 1.176 1455 A CA 1.320 53.374 52.037 0.028 0.000 0.628 1455 A CB -0.345 18.666 19.000 0.019 0.000 0.816 1455 A HN 0.225 nan 8.150 nan 0.000 0.444 1456 M N -0.110 119.529 119.600 0.064 0.000 2.159 1456 M HA -0.051 4.429 4.480 -0.000 0.000 0.263 1456 M C 2.160 178.514 176.300 0.091 0.000 1.063 1456 M CA 2.036 57.390 55.300 0.090 0.000 1.110 1456 M CB -0.805 31.853 32.600 0.097 0.000 1.374 1456 M HN 0.313 nan 8.290 nan 0.000 0.411 1457 S N -0.410 115.333 115.700 0.073 0.000 2.423 1457 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 1457 S C 1.837 176.485 174.600 0.081 0.000 1.014 1457 S CA 1.116 59.361 58.200 0.073 0.000 0.965 1457 S CB -0.436 62.797 63.200 0.054 0.000 0.785 1457 S HN 0.588 nan 8.310 nan 0.000 0.495 1458 I N 0.804 121.417 120.570 0.070 0.000 2.333 1458 I HA -0.114 4.056 4.170 -0.000 0.000 0.246 1458 I C 2.287 178.471 176.117 0.111 0.000 1.106 1458 I CA 0.741 62.085 61.300 0.073 0.000 1.411 1458 I CB -0.217 37.805 38.000 0.037 0.000 1.082 1458 I HN 0.307 nan 8.210 nan 0.000 0.420 1459 M N 0.228 119.891 119.600 0.105 0.000 2.159 1459 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 1459 M C 2.021 178.445 176.300 0.207 0.000 1.063 1459 M CA 1.648 57.043 55.300 0.159 0.000 1.110 1459 M CB -1.717 30.958 32.600 0.125 0.000 1.374 1459 M HN 0.220 nan 8.290 nan 0.000 0.411 1460 N N 0.344 119.144 118.700 0.167 0.000 2.084 1460 N HA -0.095 4.645 4.740 -0.000 0.000 0.190 1460 N C 1.660 177.255 175.510 0.142 0.000 1.030 1460 N CA 1.748 54.904 53.050 0.176 0.000 0.849 1460 N CB -0.081 38.509 38.487 0.172 0.000 1.012 1460 N HN 0.199 nan 8.380 nan 0.000 0.423 1461 S N -0.381 115.400 115.700 0.134 0.000 2.370 1461 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 1461 S C 1.629 176.302 174.600 0.122 0.000 1.033 1461 S CA 0.931 59.199 58.200 0.113 0.000 1.011 1461 S CB -0.528 62.736 63.200 0.106 0.000 0.852 1461 S HN 0.481 nan 8.310 nan 0.000 0.457 1462 F N 2.461 122.414 119.950 0.005 0.000 2.095 1462 F HA -0.143 4.384 4.527 0.000 0.000 0.298 1462 F C 2.117 177.888 175.800 -0.048 0.000 1.104 1462 F CA 1.144 59.136 58.000 -0.014 0.000 1.232 1462 F CB -0.663 38.328 39.000 -0.015 0.000 0.987 1462 F HN -0.028 nan 8.300 nan 0.000 0.475 1463 V N 1.055 120.844 119.914 -0.208 0.000 2.343 1463 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 1463 V C 2.287 178.147 176.094 -0.389 0.000 1.051 1463 V CA 2.131 64.136 62.300 -0.492 0.000 1.036 1463 V CB -0.857 30.568 31.823 -0.664 0.000 0.654 1463 V HN 0.376 nan 8.190 nan 0.000 0.451 1464 N N 0.250 118.845 118.700 -0.176 0.000 2.084 1464 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 1464 N C 1.660 177.177 175.510 0.011 0.000 1.030 1464 N CA 1.906 54.950 53.050 -0.010 0.000 0.849 1464 N CB -0.496 38.034 38.487 0.072 0.000 1.012 1464 N HN 0.616 nan 8.380 nan 0.000 0.423 1465 D N 0.726 121.094 120.400 -0.053 0.000 2.108 1465 D HA -0.118 4.522 4.640 -0.000 0.000 0.190 1465 D C 1.962 178.198 176.300 -0.107 0.000 0.995 1465 D CA 1.229 55.198 54.000 -0.051 0.000 0.834 1465 D CB -0.171 40.607 40.800 -0.038 0.000 0.967 1465 D HN -0.065 nan 8.370 nan 0.000 0.446 1466 V N 0.158 119.907 119.914 -0.274 0.000 2.282 1466 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 1466 V C 2.260 178.263 176.094 -0.151 0.000 1.057 1466 V CA 2.000 64.136 62.300 -0.273 0.000 1.032 1466 V CB -0.860 30.668 31.823 -0.491 0.000 0.645 1466 V HN 0.298 nan 8.190 nan 0.000 0.447 1467 F N 1.275 121.076 119.950 -0.248 0.000 2.065 1467 F HA -0.242 4.285 4.527 0.000 0.000 0.298 1467 F C 2.467 178.209 175.800 -0.098 0.000 1.112 1467 F CA 2.364 60.269 58.000 -0.158 0.000 1.212 1467 F CB -0.261 38.662 39.000 -0.129 0.000 0.975 1467 F HN 0.228 nan 8.300 nan 0.000 0.476 1468 E N -0.054 120.213 120.200 0.112 0.000 2.110 1468 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 1468 E C 2.291 178.832 176.600 -0.099 0.000 0.988 1468 E CA 1.222 57.634 56.400 0.020 0.000 0.804 1468 E CB -0.232 29.528 29.700 0.101 0.000 0.745 1468 E HN 0.502 nan 8.360 nan 0.000 0.458 1469 R N 0.471 120.916 120.500 -0.091 0.000 2.081 1469 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 1469 R C 2.438 178.658 176.300 -0.134 0.000 1.131 1469 R CA 1.094 57.139 56.100 -0.092 0.000 0.960 1469 R CB -0.355 29.902 30.300 -0.072 0.000 0.856 1469 R HN 0.203 nan 8.270 nan 0.000 0.436 1470 I N 0.775 121.231 120.570 -0.190 0.000 2.202 1470 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 1470 I C 2.698 178.661 176.117 -0.257 0.000 1.091 1470 I CA 1.124 62.301 61.300 -0.205 0.000 1.368 1470 I CB -0.453 37.415 38.000 -0.220 0.000 1.058 1470 I HN 0.167 nan 8.210 nan 0.000 0.410 1471 A N 1.107 123.683 122.820 -0.406 0.000 1.865 1471 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 1471 A C 2.456 179.914 177.584 -0.209 0.000 1.191 1471 A CA 2.161 53.964 52.037 -0.391 0.000 0.623 1471 A CB -1.617 17.049 19.000 -0.557 0.000 0.826 1471 A HN 0.460 nan 8.150 nan 0.000 0.444 1472 G N -0.521 108.183 108.800 -0.161 0.000 2.491 1472 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 1472 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 1472 G C 1.481 176.327 174.900 -0.090 0.000 1.180 1472 G CA 1.579 46.621 45.100 -0.095 0.000 0.774 1472 G HN 0.571 nan 8.290 nan 0.000 0.562 1473 E N 0.973 121.118 120.200 -0.090 0.000 2.110 1473 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 1473 E C 2.685 179.229 176.600 -0.093 0.000 0.988 1473 E CA 1.437 57.794 56.400 -0.071 0.000 0.804 1473 E CB -0.625 29.045 29.700 -0.050 0.000 0.745 1473 E HN 0.310 nan 8.360 nan 0.000 0.458 1474 A N -0.045 122.709 122.820 -0.110 0.000 1.902 1474 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 1474 A C 2.432 179.941 177.584 -0.125 0.000 1.181 1474 A CA 1.980 53.950 52.037 -0.112 0.000 0.623 1474 A CB -1.111 17.814 19.000 -0.126 0.000 0.818 1474 A HN 0.341 nan 8.150 nan 0.000 0.443 1475 S N -0.451 115.180 115.700 -0.115 0.000 2.359 1475 S HA -0.248 4.222 4.470 -0.000 0.000 0.223 1475 S C 2.214 176.760 174.600 -0.091 0.000 1.039 1475 S CA 1.794 59.944 58.200 -0.084 0.000 1.042 1475 S CB -0.345 62.837 63.200 -0.031 0.000 0.915 1475 S HN 0.625 nan 8.310 nan 0.000 0.439 1476 R N 0.399 120.796 120.500 -0.171 0.000 2.080 1476 R HA -0.017 4.323 4.340 -0.000 0.000 0.236 1476 R C 2.481 178.375 176.300 -0.677 0.000 1.137 1476 R CA 1.709 57.531 56.100 -0.464 0.000 0.943 1476 R CB -0.761 29.261 30.300 -0.464 0.000 0.846 1476 R HN 0.397 nan 8.270 nan 0.000 0.431 1477 L N 0.307 121.318 121.223 -0.353 0.000 2.010 1477 L HA -0.331 4.009 4.340 -0.000 0.000 0.219 1477 L C 2.666 179.449 176.870 -0.145 0.000 1.077 1477 L CA 1.710 56.453 54.840 -0.162 0.000 0.773 1477 L CB -0.642 41.381 42.059 -0.060 0.000 0.892 1477 L HN 0.358 nan 8.230 nan 0.000 0.436 1478 A N -1.297 121.418 122.820 -0.175 0.000 1.858 1478 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 1478 A C 2.103 179.579 177.584 -0.180 0.000 1.190 1478 A CA 1.605 53.538 52.037 -0.174 0.000 0.617 1478 A CB -0.885 17.974 19.000 -0.235 0.000 0.827 1478 A HN 0.460 nan 8.150 nan 0.000 0.443 1479 H N -1.460 117.499 119.070 -0.186 0.000 2.289 1479 H HA -0.201 4.355 4.556 -0.000 0.000 0.296 1479 H C 2.116 177.428 175.328 -0.026 0.000 1.091 1479 H CA 2.266 58.232 56.048 -0.138 0.000 1.274 1479 H CB -0.599 29.044 29.762 -0.198 0.000 1.364 1479 H HN 0.626 nan 8.280 nan 0.000 0.490 1480 Y N 1.132 121.500 120.300 0.114 0.000 2.151 1480 Y HA -0.170 4.380 4.550 -0.000 0.000 0.284 1480 Y C 2.126 178.047 175.900 0.035 0.000 1.166 1480 Y CA 0.873 59.008 58.100 0.058 0.000 1.163 1480 Y CB -0.635 37.846 38.460 0.035 0.000 0.974 1480 Y HN 0.268 nan 8.280 nan 0.000 0.511 1481 N N 0.412 119.207 118.700 0.159 0.000 2.314 1481 N HA -0.015 4.725 4.740 -0.000 0.000 0.200 1481 N C -0.085 175.449 175.510 0.040 0.000 1.135 1481 N CA 0.165 53.264 53.050 0.082 0.000 0.835 1481 N CB -0.018 38.501 38.487 0.052 0.000 0.989 1481 N HN 0.293 nan 8.380 nan 0.000 0.478 1482 K N 0.767 121.193 120.400 0.043 0.000 3.071 1482 K HA -0.186 4.134 4.320 -0.000 0.000 0.262 1482 K C -0.412 176.173 176.600 -0.026 0.000 0.977 1482 K CA 0.671 56.969 56.287 0.019 0.000 0.721 1482 K CB -0.535 31.986 32.500 0.035 0.000 1.293 1482 K HN 0.157 nan 8.250 nan 0.000 0.475 1483 R N -0.689 119.768 120.500 -0.070 0.000 2.643 1483 R HA 0.321 4.661 4.340 -0.000 0.000 0.272 1483 R C 0.973 177.194 176.300 -0.132 0.000 0.995 1483 R CA -0.645 55.407 56.100 -0.080 0.000 1.032 1483 R CB 1.374 31.630 30.300 -0.073 0.000 1.126 1483 R HN 0.030 nan 8.270 nan 0.000 0.505 1484 S N -0.615 115.026 115.700 -0.099 0.000 2.512 1484 S HA 0.095 4.565 4.470 -0.000 0.000 0.216 1484 S C 0.196 174.736 174.600 -0.100 0.000 1.006 1484 S CA 0.013 58.149 58.200 -0.107 0.000 0.915 1484 S CB 0.649 63.812 63.200 -0.060 0.000 0.824 1484 S HN 0.504 nan 8.310 nan 0.000 0.497 1485 T N 2.433 116.935 114.554 -0.086 0.000 2.823 1485 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 1485 T C -0.439 174.214 174.700 -0.079 0.000 0.998 1485 T CA -0.342 61.717 62.100 -0.069 0.000 0.994 1485 T CB 1.451 70.293 68.868 -0.043 0.000 0.960 1485 T HN 0.103 nan 8.240 nan 0.000 0.448 1486 I N 4.175 124.700 120.570 -0.074 0.000 2.291 1486 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 1486 I C 1.210 177.295 176.117 -0.054 0.000 1.050 1486 I CA -0.386 60.868 61.300 -0.076 0.000 1.245 1486 I CB 0.794 38.744 38.000 -0.083 0.000 1.405 1486 I HN 0.749 nan 8.210 nan 0.000 0.478 1487 T N 0.936 115.462 114.554 -0.046 0.000 2.892 1487 T HA 0.196 4.546 4.350 -0.000 0.000 0.280 1487 T C 1.320 176.000 174.700 -0.033 0.000 1.004 1487 T CA -0.053 62.028 62.100 -0.031 0.000 0.950 1487 T CB 1.383 70.238 68.868 -0.021 0.000 1.309 1487 T HN 0.513 nan 8.240 nan 0.000 0.592 1488 S N -0.559 115.129 115.700 -0.021 0.000 2.447 1488 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 1488 S C 2.075 176.661 174.600 -0.022 0.000 1.006 1488 S CA 0.726 58.913 58.200 -0.022 0.000 0.957 1488 S CB -0.681 62.514 63.200 -0.009 0.000 0.773 1488 S HN 0.772 nan 8.310 nan 0.000 0.507 1489 R N 1.363 121.852 120.500 -0.019 0.000 2.073 1489 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 1489 R C 2.112 178.398 176.300 -0.025 0.000 1.134 1489 R CA 1.730 57.820 56.100 -0.017 0.000 0.952 1489 R CB -0.332 29.961 30.300 -0.013 0.000 0.850 1489 R HN 0.349 nan 8.270 nan 0.000 0.433 1490 E N 0.455 120.634 120.200 -0.036 0.000 2.058 1490 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 1490 E C 1.848 178.414 176.600 -0.055 0.000 0.997 1490 E CA 1.260 57.631 56.400 -0.048 0.000 0.801 1490 E CB -0.184 29.477 29.700 -0.065 0.000 0.746 1490 E HN 0.297 nan 8.360 nan 0.000 0.450 1491 I N 0.869 121.402 120.570 -0.062 0.000 2.163 1491 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 1491 I C 2.456 178.542 176.117 -0.052 0.000 1.085 1491 I CA 1.475 62.732 61.300 -0.072 0.000 1.347 1491 I CB -1.099 36.858 38.000 -0.072 0.000 1.044 1491 I HN 0.282 nan 8.210 nan 0.000 0.408 1492 Q N 0.529 120.308 119.800 -0.035 0.000 2.002 1492 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 1492 Q C 2.176 178.165 176.000 -0.018 0.000 0.988 1492 Q CA 2.939 58.729 55.803 -0.022 0.000 0.843 1492 Q CB -0.045 28.685 28.738 -0.013 0.000 0.908 1492 Q HN 0.414 nan 8.270 nan 0.000 0.420 1493 T N 0.671 115.215 114.554 -0.016 0.000 2.759 1493 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 1493 T C 1.725 176.417 174.700 -0.012 0.000 1.042 1493 T CA 1.173 63.268 62.100 -0.008 0.000 1.140 1493 T CB -0.437 68.430 68.868 -0.001 0.000 0.864 1493 T HN 0.494 nan 8.240 nan 0.000 0.455 1494 A N 1.018 123.821 122.820 -0.028 0.000 1.883 1494 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 1494 A C 2.583 180.147 177.584 -0.034 0.000 1.186 1494 A CA 1.572 53.586 52.037 -0.038 0.000 0.624 1494 A CB -1.065 17.894 19.000 -0.069 0.000 0.822 1494 A HN 0.370 nan 8.150 nan 0.000 0.444 1495 V N 0.109 120.002 119.914 -0.035 0.000 2.343 1495 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 1495 V C 2.653 178.740 176.094 -0.011 0.000 1.051 1495 V CA 2.218 64.502 62.300 -0.027 0.000 1.036 1495 V CB -0.866 30.944 31.823 -0.022 0.000 0.654 1495 V HN 0.509 nan 8.190 nan 0.000 0.451 1496 R N -0.282 120.215 120.500 -0.005 0.000 2.073 1496 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 1496 R C 2.318 178.620 176.300 0.003 0.000 1.134 1496 R CA 1.506 57.608 56.100 0.003 0.000 0.952 1496 R CB -0.520 29.783 30.300 0.005 0.000 0.850 1496 R HN 0.427 nan 8.270 nan 0.000 0.433 1497 L N 0.538 121.761 121.223 0.001 0.000 2.046 1497 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 1497 L C 2.419 179.289 176.870 0.001 0.000 1.077 1497 L CA 1.212 56.055 54.840 0.005 0.000 0.747 1497 L CB -0.383 41.682 42.059 0.011 0.000 0.896 1497 L HN 0.187 nan 8.230 nan 0.000 0.432 1498 L N -0.779 120.439 121.223 -0.008 0.000 2.127 1498 L HA 0.016 4.356 4.340 -0.000 0.000 0.203 1498 L C 0.949 177.817 176.870 -0.004 0.000 1.080 1498 L CA 0.332 55.166 54.840 -0.011 0.000 0.768 1498 L CB 0.013 42.056 42.059 -0.027 0.000 0.924 1498 L HN 0.125 nan 8.230 nan 0.000 0.444 1499 L N -0.310 120.911 121.223 -0.002 0.000 2.379 1499 L HA 0.333 4.673 4.340 -0.000 0.000 0.269 1499 L C -2.126 174.747 176.870 0.006 0.000 1.084 1499 L CA -2.088 52.755 54.840 0.005 0.000 0.802 1499 L CB 0.032 42.096 42.059 0.008 0.000 1.175 1499 L HN -0.220 nan 8.230 nan 0.000 0.448 1500 P HA 0.029 nan 4.420 nan 0.000 0.269 1500 P C 0.794 178.093 177.300 -0.002 0.000 1.209 1500 P CA 0.145 63.246 63.100 0.001 0.000 0.776 1500 P CB 0.920 32.618 31.700 -0.003 0.000 0.876 1501 G N 2.366 111.166 108.800 0.001 0.000 2.853 1501 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.234 1501 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.234 1501 G C 1.485 176.390 174.900 0.007 0.000 1.198 1501 G CA 1.469 46.573 45.100 0.006 0.000 0.767 1501 G HN 0.526 nan 8.290 nan 0.000 0.657 1502 E N -0.203 119.990 120.200 -0.012 0.000 2.051 1502 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 1502 E C 2.498 179.046 176.600 -0.087 0.000 0.991 1502 E CA 0.635 57.015 56.400 -0.034 0.000 0.799 1502 E CB -0.518 29.136 29.700 -0.077 0.000 0.748 1502 E HN 0.270 nan 8.360 nan 0.000 0.449 1503 L N 0.108 121.274 121.223 -0.094 0.000 2.127 1503 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 1503 L C 2.076 178.944 176.870 -0.003 0.000 1.089 1503 L CA 1.970 56.758 54.840 -0.087 0.000 0.757 1503 L CB -0.981 41.052 42.059 -0.043 0.000 0.899 1503 L HN 0.220 nan 8.230 nan 0.000 0.434 1504 A N -0.839 121.989 122.820 0.014 0.000 1.873 1504 A HA -0.240 4.080 4.320 -0.000 0.000 0.215 1504 A C 2.398 180.023 177.584 0.067 0.000 1.186 1504 A CA 1.711 53.768 52.037 0.034 0.000 0.616 1504 A CB -0.551 18.462 19.000 0.022 0.000 0.823 1504 A HN 0.438 nan 8.150 nan 0.000 0.442 1505 K N -0.605 119.851 120.400 0.093 0.000 2.034 1505 K HA -0.281 4.039 4.320 -0.000 0.000 0.214 1505 K C 1.923 178.628 176.600 0.175 0.000 1.051 1505 K CA 2.126 58.493 56.287 0.134 0.000 0.931 1505 K CB -0.543 32.068 32.500 0.185 0.000 0.715 1505 K HN 0.768 nan 8.250 nan 0.000 0.446 1506 H N -0.590 118.484 119.070 0.007 0.000 2.299 1506 H HA -0.079 4.477 4.556 -0.000 0.000 0.302 1506 H C 2.245 177.577 175.328 0.007 0.000 1.078 1506 H CA 0.827 56.879 56.048 0.007 0.000 1.323 1506 H CB -0.099 29.669 29.762 0.010 0.000 1.381 1506 H HN 0.460 nan 8.280 nan 0.000 0.498 1507 A N 0.994 123.905 122.820 0.152 0.000 1.927 1507 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 1507 A C 2.727 180.340 177.584 0.047 0.000 1.185 1507 A CA 1.980 54.063 52.037 0.076 0.000 0.639 1507 A CB -1.036 17.993 19.000 0.048 0.000 0.820 1507 A HN 0.214 nan 8.150 nan 0.000 0.451 1508 V N 0.452 120.394 119.914 0.046 0.000 2.343 1508 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 1508 V C 3.053 179.157 176.094 0.016 0.000 1.051 1508 V CA 2.452 64.767 62.300 0.024 0.000 1.036 1508 V CB -0.786 31.052 31.823 0.023 0.000 0.654 1508 V HN 0.874 nan 8.190 nan 0.000 0.451 1509 S N -0.449 115.259 115.700 0.013 0.000 2.345 1509 S HA -0.223 4.247 4.470 -0.000 0.000 0.220 1509 S C 1.913 176.512 174.600 -0.002 0.000 1.031 1509 S CA 1.361 59.557 58.200 -0.008 0.000 0.996 1509 S CB -0.495 62.679 63.200 -0.044 0.000 0.882 1509 S HN 0.549 nan 8.310 nan 0.000 0.445 1510 E N 1.609 121.813 120.200 0.008 0.000 2.086 1510 E HA -0.133 4.217 4.350 -0.000 0.000 0.200 1510 E C 2.261 178.868 176.600 0.011 0.000 1.012 1510 E CA 1.561 57.969 56.400 0.013 0.000 0.812 1510 E CB -1.298 28.422 29.700 0.032 0.000 0.743 1510 E HN 0.705 nan 8.360 nan 0.000 0.453 1511 G N 0.169 108.975 108.800 0.010 0.000 2.402 1511 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 1511 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 1511 G C 1.706 176.608 174.900 0.003 0.000 1.162 1511 G CA 1.399 46.500 45.100 0.001 0.000 0.777 1511 G HN 0.254 nan 8.290 nan 0.000 0.539 1512 T N 0.322 114.879 114.554 0.005 0.000 2.788 1512 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 1512 T C 2.211 176.920 174.700 0.016 0.000 1.044 1512 T CA 1.521 63.626 62.100 0.009 0.000 1.139 1512 T CB -0.112 68.760 68.868 0.006 0.000 0.867 1512 T HN 0.370 nan 8.240 nan 0.000 0.454 1513 K N 0.994 121.401 120.400 0.012 0.000 2.026 1513 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 1513 K C 2.516 179.134 176.600 0.031 0.000 1.048 1513 K CA 1.242 57.540 56.287 0.017 0.000 0.929 1513 K CB -0.315 32.191 32.500 0.009 0.000 0.713 1513 K HN 0.281 nan 8.250 nan 0.000 0.439 1514 A N 0.434 123.269 122.820 0.025 0.000 1.902 1514 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 1514 A C 2.215 179.832 177.584 0.053 0.000 1.181 1514 A CA 1.563 53.617 52.037 0.029 0.000 0.623 1514 A CB -0.557 18.442 19.000 -0.002 0.000 0.818 1514 A HN 0.185 nan 8.150 nan 0.000 0.443 1515 V N -0.576 119.364 119.914 0.043 0.000 2.427 1515 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 1515 V C 2.723 178.898 176.094 0.134 0.000 1.051 1515 V CA 2.380 64.731 62.300 0.086 0.000 1.048 1515 V CB -0.983 30.870 31.823 0.051 0.000 0.666 1515 V HN 0.608 nan 8.190 nan 0.000 0.456 1516 T N -0.404 114.200 114.554 0.083 0.000 2.614 1516 T HA -0.247 4.103 4.350 -0.000 0.000 0.263 1516 T C 1.970 176.718 174.700 0.080 0.000 1.055 1516 T CA 1.934 64.075 62.100 0.068 0.000 1.162 1516 T CB -0.251 68.641 68.868 0.040 0.000 0.863 1516 T HN 0.397 nan 8.240 nan 0.000 0.414 1517 K N -0.319 120.128 120.400 0.078 0.000 2.127 1517 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 1517 K C 2.158 178.827 176.600 0.115 0.000 1.047 1517 K CA 1.636 57.969 56.287 0.077 0.000 0.927 1517 K CB -0.334 32.209 32.500 0.071 0.000 0.716 1517 K HN 0.435 nan 8.250 nan 0.000 0.450 1518 Y N 1.151 121.456 120.300 0.008 0.000 2.133 1518 Y HA -0.177 4.373 4.550 -0.000 0.000 0.287 1518 Y C 2.169 178.073 175.900 0.007 0.000 1.134 1518 Y CA 2.219 60.325 58.100 0.009 0.000 1.133 1518 Y CB -0.638 37.828 38.460 0.010 0.000 0.987 1518 Y HN 0.015 nan 8.280 nan 0.000 0.502 1519 T N -0.310 114.263 114.554 0.031 0.000 2.881 1519 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 1519 T C 0.940 175.589 174.700 -0.085 0.000 1.068 1519 T CA 1.446 63.495 62.100 -0.084 0.000 1.131 1519 T CB -0.358 68.521 68.868 0.018 0.000 0.871 1519 T HN 0.165 nan 8.240 nan 0.000 0.479 1520 S N 1.783 117.461 115.700 -0.036 0.000 3.489 1520 S HA 0.672 5.142 4.470 -0.000 0.000 0.227 1520 S C -0.183 174.393 174.600 -0.040 0.000 1.360 1520 S CA -0.576 57.605 58.200 -0.031 0.000 0.934 1520 S CB 0.049 63.246 63.200 -0.005 0.000 1.410 1520 S HN 0.559 nan 8.310 nan 0.000 0.483 1521 A N 2.897 125.671 122.820 -0.076 0.000 2.590 1521 A HA 0.421 4.741 4.320 -0.000 0.000 0.309 1521 A C -0.374 177.149 177.584 -0.101 0.000 1.039 1521 A CA -1.291 50.704 52.037 -0.071 0.000 0.824 1521 A CB 0.751 19.718 19.000 -0.055 0.000 1.247 1521 A HN 0.551 nan 8.150 nan 0.000 0.394 1522 K N 0.000 120.360 120.400 -0.066 0.000 2.780 1522 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1522 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 1522 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 1522 K HN 0.000 nan 8.250 nan 0.000 0.543