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 3c1c_1_H DATA FIRST_RESID 1429 DATA SEQUENCE TRKESYAIYV YKVLKQVHPD TGISSKAMSI MNSFVNDVFE RIAGEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TS 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 1429 T HA 0.000 nan 4.350 nan 0.000 0.228 1429 T C 0.000 174.692 174.700 -0.014 0.000 1.109 1429 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 1429 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 1430 R N 0.466 120.956 120.500 -0.017 0.000 2.795 1430 R HA 0.667 5.007 4.340 0.000 0.000 0.275 1430 R C -1.472 174.813 176.300 -0.025 0.000 0.981 1430 R CA -0.909 55.179 56.100 -0.020 0.000 0.917 1430 R CB 1.625 31.913 30.300 -0.021 0.000 1.202 1430 R HN 0.215 nan 8.270 nan 0.000 0.469 1431 K N 2.471 122.855 120.400 -0.026 0.000 2.621 1431 K HA 0.213 4.533 4.320 0.000 0.000 0.233 1431 K C -0.829 175.746 176.600 -0.041 0.000 0.972 1431 K CA -0.299 55.969 56.287 -0.032 0.000 0.988 1431 K CB 1.433 33.920 32.500 -0.022 0.000 1.187 1431 K HN 0.664 nan 8.250 nan 0.000 0.471 1432 E N 0.621 120.784 120.200 -0.063 0.000 2.455 1432 E HA 0.079 4.429 4.350 0.000 0.000 0.259 1432 E C -0.303 176.237 176.600 -0.100 0.000 1.245 1432 E CA 0.478 56.823 56.400 -0.091 0.000 1.013 1432 E CB 0.594 30.208 29.700 -0.143 0.000 0.978 1432 E HN 0.481 nan 8.360 nan 0.000 0.479 1433 S N -0.579 115.040 115.700 -0.136 0.000 2.678 1433 S HA 0.089 4.559 4.470 0.000 0.000 0.290 1433 S C -0.871 173.688 174.600 -0.069 0.000 1.047 1433 S CA -0.685 57.456 58.200 -0.097 0.000 0.851 1433 S CB -0.088 63.116 63.200 0.007 0.000 1.058 1433 S HN 0.521 nan 8.310 nan 0.000 0.451 1434 Y N 2.530 122.904 120.300 0.123 0.000 2.561 1434 Y HA 0.181 4.731 4.550 0.000 0.000 0.291 1434 Y C 2.583 178.647 175.900 0.272 0.000 1.141 1434 Y CA 0.817 59.050 58.100 0.222 0.000 1.303 1434 Y CB -0.375 38.166 38.460 0.134 0.000 1.015 1434 Y HN 0.863 nan 8.280 nan 0.000 0.547 1435 A N 1.317 124.307 122.820 0.283 0.000 1.906 1435 A HA -0.341 3.979 4.320 0.000 0.000 0.222 1435 A C 2.248 179.939 177.584 0.179 0.000 1.282 1435 A CA 2.458 54.615 52.037 0.200 0.000 0.675 1435 A CB -1.252 17.816 19.000 0.113 0.000 0.838 1435 A HN 0.629 nan 8.150 nan 0.000 0.469 1436 I N -1.878 118.744 120.570 0.087 0.000 2.151 1436 I HA -0.332 3.838 4.170 0.000 0.000 0.243 1436 I C 2.353 178.408 176.117 -0.104 0.000 1.080 1436 I CA 2.340 63.589 61.300 -0.086 0.000 1.339 1436 I CB -0.264 37.552 38.000 -0.307 0.000 1.039 1436 I HN 0.509 nan 8.210 nan 0.000 0.409 1437 Y N 0.375 120.766 120.300 0.153 0.000 2.293 1437 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 1437 Y C 2.497 178.487 175.900 0.150 0.000 1.137 1437 Y CA 1.262 59.455 58.100 0.155 0.000 1.202 1437 Y CB -1.003 37.569 38.460 0.187 0.000 0.990 1437 Y HN 0.007 nan 8.280 nan 0.000 0.537 1438 V N -0.667 119.429 119.914 0.303 0.000 2.237 1438 V HA -0.352 3.769 4.120 0.000 0.000 0.245 1438 V C 2.046 178.232 176.094 0.154 0.000 1.046 1438 V CA 2.131 64.556 62.300 0.208 0.000 1.007 1438 V CB -0.931 31.014 31.823 0.202 0.000 0.638 1438 V HN 0.406 nan 8.190 nan 0.000 0.445 1439 Y N 1.032 121.368 120.300 0.060 0.000 2.114 1439 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 1439 Y C 2.564 178.480 175.900 0.027 0.000 1.165 1439 Y CA 2.135 60.253 58.100 0.031 0.000 1.148 1439 Y CB -0.289 38.174 38.460 0.005 0.000 0.972 1439 Y HN 0.174 nan 8.280 nan 0.000 0.504 1440 K N -0.690 119.795 120.400 0.141 0.000 2.000 1440 K HA -0.233 4.087 4.320 0.000 0.000 0.218 1440 K C 1.869 178.469 176.600 0.001 0.000 1.053 1440 K CA 2.336 58.663 56.287 0.066 0.000 0.946 1440 K CB -0.813 31.733 32.500 0.077 0.000 0.723 1440 K HN 0.203 nan 8.250 nan 0.000 0.446 1441 V N 1.868 121.806 119.914 0.041 0.000 2.568 1441 V HA -0.229 3.891 4.120 0.000 0.000 0.253 1441 V C 2.172 178.246 176.094 -0.033 0.000 1.072 1441 V CA 1.238 63.551 62.300 0.021 0.000 1.084 1441 V CB -0.564 31.293 31.823 0.057 0.000 0.676 1441 V HN 0.267 nan 8.190 nan 0.000 0.469 1442 L N 0.614 121.783 121.223 -0.089 0.000 1.961 1442 L HA -0.110 4.230 4.340 0.000 0.000 0.210 1442 L C 2.348 179.135 176.870 -0.137 0.000 1.072 1442 L CA 1.987 56.748 54.840 -0.131 0.000 0.749 1442 L CB -0.819 41.081 42.059 -0.264 0.000 0.889 1442 L HN 0.118 nan 8.230 nan 0.000 0.432 1443 K N -0.073 120.188 120.400 -0.231 0.000 2.519 1443 K HA -0.175 4.145 4.320 0.000 0.000 0.196 1443 K C 1.842 178.392 176.600 -0.084 0.000 1.041 1443 K CA 0.971 57.163 56.287 -0.158 0.000 0.954 1443 K CB -0.382 32.010 32.500 -0.181 0.000 0.774 1443 K HN 0.630 nan 8.250 nan 0.000 0.480 1444 Q N 0.371 120.128 119.800 -0.073 0.000 2.360 1444 Q HA 0.029 4.369 4.340 0.000 0.000 0.202 1444 Q C 0.814 176.766 176.000 -0.079 0.000 0.915 1444 Q CA 0.206 55.976 55.803 -0.054 0.000 0.943 1444 Q CB 0.547 29.268 28.738 -0.029 0.000 1.064 1444 Q HN -0.021 nan 8.270 nan 0.000 0.511 1445 V N -1.126 118.722 119.914 -0.110 0.000 3.350 1445 V HA 0.144 4.265 4.120 0.000 0.000 0.246 1445 V C 0.041 175.885 176.094 -0.416 0.000 1.363 1445 V CA 0.072 62.246 62.300 -0.211 0.000 1.162 1445 V CB 0.975 32.707 31.823 -0.152 0.000 0.947 1445 V HN 0.263 nan 8.190 nan 0.000 0.454 1446 H N -0.408 118.625 119.070 -0.062 0.000 2.514 1446 H HA 0.260 4.816 4.556 0.000 0.000 0.226 1446 H C -2.114 173.171 175.328 -0.071 0.000 1.421 1446 H CA -1.359 54.654 56.048 -0.059 0.000 1.394 1446 H CB 1.325 31.050 29.762 -0.061 0.000 1.701 1446 H HN 0.156 nan 8.280 nan 0.000 0.515 1447 P HA -0.199 nan 4.420 nan 0.000 0.222 1447 P C 0.291 177.594 177.300 0.004 0.000 1.154 1447 P CA 1.628 64.722 63.100 -0.010 0.000 0.874 1447 P CB 0.342 32.037 31.700 -0.008 0.000 0.787 1448 D N -1.154 119.265 120.400 0.032 0.000 3.123 1448 D HA 0.157 4.797 4.640 0.000 0.000 0.305 1448 D C -0.291 176.021 176.300 0.020 0.000 1.373 1448 D CA 0.272 54.288 54.000 0.027 0.000 0.889 1448 D CB 0.194 41.011 40.800 0.028 0.000 1.070 1448 D HN 0.081 nan 8.370 nan 0.000 0.494 1449 T N -0.307 114.249 114.554 0.004 0.000 2.921 1449 T HA 0.551 4.901 4.350 0.000 0.000 0.297 1449 T C 0.384 175.071 174.700 -0.021 0.000 1.013 1449 T CA -0.758 61.327 62.100 -0.025 0.000 0.990 1449 T CB 2.382 71.207 68.868 -0.072 0.000 1.023 1449 T HN 0.124 nan 8.240 nan 0.000 0.447 1450 G N 1.293 110.099 108.800 0.010 0.000 2.437 1450 G HA2 0.732 4.692 3.960 0.000 0.000 0.319 1450 G HA3 0.732 4.692 3.960 0.000 0.000 0.319 1450 G C -1.074 173.855 174.900 0.049 0.000 1.158 1450 G CA -0.642 44.498 45.100 0.067 0.000 0.899 1450 G HN 0.829 nan 8.290 nan 0.000 0.502 1451 I N 0.760 121.390 120.570 0.101 0.000 2.447 1451 I HA 0.400 4.570 4.170 0.000 0.000 0.287 1451 I C 0.604 176.762 176.117 0.069 0.000 1.023 1451 I CA -0.663 60.680 61.300 0.072 0.000 1.083 1451 I CB 1.787 39.839 38.000 0.086 0.000 1.245 1451 I HN 0.601 nan 8.210 nan 0.000 0.434 1452 S N 4.338 120.061 115.700 0.039 0.000 2.559 1452 S HA -0.044 4.426 4.470 0.000 0.000 0.282 1452 S C 1.270 175.894 174.600 0.039 0.000 1.336 1452 S CA 0.821 59.040 58.200 0.032 0.000 1.037 1452 S CB 1.247 64.458 63.200 0.019 0.000 0.853 1452 S HN 0.835 nan 8.310 nan 0.000 0.523 1453 S N 3.022 118.740 115.700 0.031 0.000 2.343 1453 S HA -0.104 4.366 4.470 0.000 0.000 0.219 1453 S C 1.851 176.471 174.600 0.033 0.000 1.033 1453 S CA 1.559 59.777 58.200 0.030 0.000 1.014 1453 S CB -0.607 62.605 63.200 0.020 0.000 0.915 1453 S HN 0.806 nan 8.310 nan 0.000 0.435 1454 K N 0.899 121.315 120.400 0.027 0.000 2.113 1454 K HA -0.130 4.190 4.320 0.000 0.000 0.208 1454 K C 2.360 178.980 176.600 0.033 0.000 1.047 1454 K CA 1.258 57.561 56.287 0.028 0.000 0.928 1454 K CB -0.472 32.041 32.500 0.021 0.000 0.716 1454 K HN 0.477 nan 8.250 nan 0.000 0.446 1455 A N 1.399 124.237 122.820 0.031 0.000 1.877 1455 A HA -0.222 4.099 4.320 0.000 0.000 0.216 1455 A C 2.148 179.760 177.584 0.046 0.000 1.186 1455 A CA 1.748 53.803 52.037 0.030 0.000 0.620 1455 A CB -0.460 18.553 19.000 0.021 0.000 0.822 1455 A HN 0.255 nan 8.150 nan 0.000 0.443 1456 M N 0.016 119.651 119.600 0.059 0.000 2.149 1456 M HA -0.105 4.375 4.480 0.000 0.000 0.261 1456 M C 2.248 178.601 176.300 0.089 0.000 1.064 1456 M CA 2.135 57.484 55.300 0.082 0.000 1.102 1456 M CB -0.743 31.911 32.600 0.089 0.000 1.369 1456 M HN 0.395 nan 8.290 nan 0.000 0.408 1457 S N -0.026 115.718 115.700 0.073 0.000 2.353 1457 S HA -0.140 4.330 4.470 0.000 0.000 0.222 1457 S C 1.947 176.601 174.600 0.090 0.000 1.035 1457 S CA 1.796 60.042 58.200 0.076 0.000 1.025 1457 S CB -0.510 62.724 63.200 0.056 0.000 0.902 1457 S HN 0.604 nan 8.310 nan 0.000 0.440 1458 I N 1.290 121.906 120.570 0.077 0.000 2.248 1458 I HA -0.217 3.953 4.170 0.000 0.000 0.248 1458 I C 2.406 178.600 176.117 0.128 0.000 1.107 1458 I CA 1.102 62.455 61.300 0.088 0.000 1.373 1458 I CB -0.299 37.736 38.000 0.058 0.000 1.055 1458 I HN 0.380 nan 8.210 nan 0.000 0.418 1459 M N -0.145 119.521 119.600 0.109 0.000 2.229 1459 M HA -0.176 4.304 4.480 0.000 0.000 0.264 1459 M C 1.965 178.401 176.300 0.227 0.000 1.063 1459 M CA 1.537 56.916 55.300 0.132 0.000 1.114 1459 M CB -1.518 31.133 32.600 0.084 0.000 1.387 1459 M HN 0.261 nan 8.290 nan 0.000 0.420 1460 N N 0.365 119.182 118.700 0.194 0.000 2.092 1460 N HA -0.070 4.670 4.740 0.000 0.000 0.189 1460 N C 1.581 177.202 175.510 0.185 0.000 1.040 1460 N CA 1.887 55.068 53.050 0.219 0.000 0.845 1460 N CB -0.118 38.485 38.487 0.194 0.000 1.017 1460 N HN 0.151 nan 8.380 nan 0.000 0.426 1461 S N 0.231 116.021 115.700 0.151 0.000 2.372 1461 S HA -0.201 4.269 4.470 0.000 0.000 0.227 1461 S C 1.723 176.387 174.600 0.106 0.000 1.044 1461 S CA 1.418 59.685 58.200 0.113 0.000 1.050 1461 S CB -0.832 62.429 63.200 0.101 0.000 0.901 1461 S HN 0.496 nan 8.310 nan 0.000 0.447 1462 F N 2.799 122.765 119.950 0.026 0.000 2.043 1462 F HA -0.246 4.282 4.527 0.000 0.000 0.297 1462 F C 2.196 177.989 175.800 -0.012 0.000 1.118 1462 F CA 1.670 59.675 58.000 0.008 0.000 1.202 1462 F CB -0.877 38.126 39.000 0.004 0.000 0.965 1462 F HN -0.005 nan 8.300 nan 0.000 0.482 1463 V N 1.330 121.221 119.914 -0.038 0.000 2.231 1463 V HA -0.416 3.704 4.120 0.000 0.000 0.248 1463 V C 2.362 178.307 176.094 -0.248 0.000 1.054 1463 V CA 2.371 64.517 62.300 -0.257 0.000 1.015 1463 V CB -1.056 30.561 31.823 -0.343 0.000 0.638 1463 V HN 0.434 nan 8.190 nan 0.000 0.444 1464 N N 0.060 118.709 118.700 -0.085 0.000 2.061 1464 N HA -0.225 4.515 4.740 0.000 0.000 0.193 1464 N C 1.638 177.149 175.510 0.001 0.000 1.030 1464 N CA 2.039 55.095 53.050 0.010 0.000 0.856 1464 N CB -0.608 37.911 38.487 0.053 0.000 1.023 1464 N HN 0.658 nan 8.380 nan 0.000 0.424 1465 D N 0.867 121.219 120.400 -0.079 0.000 2.212 1465 D HA -0.141 4.499 4.640 0.000 0.000 0.197 1465 D C 2.024 178.247 176.300 -0.128 0.000 1.004 1465 D CA 1.660 55.601 54.000 -0.098 0.000 0.864 1465 D CB -0.420 40.294 40.800 -0.144 0.000 1.027 1465 D HN -0.036 nan 8.370 nan 0.000 0.455 1466 V N 0.257 119.988 119.914 -0.305 0.000 2.250 1466 V HA -0.304 3.816 4.120 0.000 0.000 0.253 1466 V C 2.355 178.366 176.094 -0.138 0.000 1.065 1466 V CA 2.269 64.398 62.300 -0.286 0.000 1.039 1466 V CB -0.990 30.544 31.823 -0.482 0.000 0.647 1466 V HN 0.320 nan 8.190 nan 0.000 0.446 1467 F N 1.143 120.959 119.950 -0.223 0.000 2.027 1467 F HA -0.288 4.239 4.527 0.000 0.000 0.297 1467 F C 2.596 178.339 175.800 -0.094 0.000 1.129 1467 F CA 2.534 60.450 58.000 -0.141 0.000 1.195 1467 F CB -0.372 38.564 39.000 -0.107 0.000 0.960 1467 F HN 0.205 nan 8.300 nan 0.000 0.485 1468 E N -0.069 120.328 120.200 0.328 0.000 2.130 1468 E HA -0.276 4.074 4.350 0.000 0.000 0.196 1468 E C 2.266 178.874 176.600 0.013 0.000 0.998 1468 E CA 1.580 58.099 56.400 0.199 0.000 0.806 1468 E CB -0.295 29.491 29.700 0.143 0.000 0.738 1468 E HN 0.531 nan 8.360 nan 0.000 0.459 1469 R N 0.389 120.868 120.500 -0.035 0.000 2.066 1469 R HA -0.086 4.254 4.340 0.000 0.000 0.232 1469 R C 2.516 178.755 176.300 -0.101 0.000 1.131 1469 R CA 1.201 57.262 56.100 -0.064 0.000 0.955 1469 R CB -0.336 29.920 30.300 -0.073 0.000 0.851 1469 R HN 0.214 nan 8.270 nan 0.000 0.432 1470 I N 0.750 121.225 120.570 -0.158 0.000 2.133 1470 I HA -0.231 3.939 4.170 0.000 0.000 0.238 1470 I C 2.729 178.722 176.117 -0.207 0.000 1.074 1470 I CA 1.176 62.368 61.300 -0.179 0.000 1.342 1470 I CB -0.737 37.132 38.000 -0.219 0.000 1.053 1470 I HN 0.170 nan 8.210 nan 0.000 0.404 1471 A N 1.444 124.074 122.820 -0.318 0.000 1.915 1471 A HA -0.255 4.065 4.320 0.000 0.000 0.220 1471 A C 2.402 179.899 177.584 -0.145 0.000 1.198 1471 A CA 2.482 54.344 52.037 -0.292 0.000 0.647 1471 A CB -1.670 17.117 19.000 -0.355 0.000 0.825 1471 A HN 0.515 nan 8.150 nan 0.000 0.456 1472 G N -0.640 108.102 108.800 -0.097 0.000 2.587 1472 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 1472 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 1472 G C 1.418 176.277 174.900 -0.068 0.000 1.240 1472 G CA 1.480 46.548 45.100 -0.054 0.000 0.794 1472 G HN 0.584 nan 8.290 nan 0.000 0.580 1473 E N 1.063 121.221 120.200 -0.070 0.000 2.130 1473 E HA -0.083 4.267 4.350 0.000 0.000 0.196 1473 E C 2.654 179.191 176.600 -0.105 0.000 0.998 1473 E CA 1.689 58.048 56.400 -0.067 0.000 0.806 1473 E CB -0.693 28.980 29.700 -0.044 0.000 0.738 1473 E HN 0.331 nan 8.360 nan 0.000 0.459 1474 A N -0.052 122.699 122.820 -0.115 0.000 1.908 1474 A HA -0.222 4.098 4.320 0.000 0.000 0.218 1474 A C 2.455 179.942 177.584 -0.161 0.000 1.181 1474 A CA 2.133 54.092 52.037 -0.131 0.000 0.627 1474 A CB -1.213 17.704 19.000 -0.139 0.000 0.818 1474 A HN 0.358 nan 8.150 nan 0.000 0.445 1475 S N -0.727 114.888 115.700 -0.142 0.000 2.359 1475 S HA -0.264 4.206 4.470 0.000 0.000 0.222 1475 S C 2.194 176.690 174.600 -0.174 0.000 1.038 1475 S CA 1.880 59.996 58.200 -0.140 0.000 1.051 1475 S CB -0.355 62.831 63.200 -0.023 0.000 0.944 1475 S HN 0.599 nan 8.310 nan 0.000 0.433 1476 R N 0.273 120.659 120.500 -0.190 0.000 2.097 1476 R HA -0.080 4.260 4.340 0.000 0.000 0.236 1476 R C 2.449 178.245 176.300 -0.839 0.000 1.135 1476 R CA 2.020 57.807 56.100 -0.522 0.000 0.934 1476 R CB -0.717 29.281 30.300 -0.505 0.000 0.846 1476 R HN 0.432 nan 8.270 nan 0.000 0.431 1477 L N -0.136 120.801 121.223 -0.476 0.000 2.010 1477 L HA -0.327 4.013 4.340 0.000 0.000 0.219 1477 L C 2.639 179.398 176.870 -0.184 0.000 1.077 1477 L CA 1.682 56.379 54.840 -0.239 0.000 0.773 1477 L CB -0.725 41.275 42.059 -0.097 0.000 0.892 1477 L HN 0.378 nan 8.230 nan 0.000 0.436 1478 A N -0.877 121.808 122.820 -0.225 0.000 1.859 1478 A HA -0.275 4.045 4.320 0.000 0.000 0.217 1478 A C 2.109 179.585 177.584 -0.179 0.000 1.198 1478 A CA 1.878 53.789 52.037 -0.211 0.000 0.629 1478 A CB -1.031 17.786 19.000 -0.305 0.000 0.830 1478 A HN 0.473 nan 8.150 nan 0.000 0.446 1479 H N -1.453 117.526 119.070 -0.152 0.000 2.289 1479 H HA -0.218 4.338 4.556 0.000 0.000 0.294 1479 H C 2.134 177.476 175.328 0.024 0.000 1.095 1479 H CA 2.213 58.207 56.048 -0.091 0.000 1.256 1479 H CB -0.819 28.860 29.762 -0.139 0.000 1.359 1479 H HN 0.626 nan 8.280 nan 0.000 0.487 1480 Y N 1.408 121.780 120.300 0.121 0.000 2.069 1480 Y HA -0.196 4.355 4.550 0.000 0.000 0.278 1480 Y C 2.156 178.079 175.900 0.038 0.000 1.175 1480 Y CA 0.994 59.131 58.100 0.061 0.000 1.134 1480 Y CB -0.874 37.608 38.460 0.037 0.000 0.965 1480 Y HN 0.281 nan 8.280 nan 0.000 0.498 1481 N N 0.791 119.599 118.700 0.180 0.000 2.485 1481 N HA -0.046 4.694 4.740 0.000 0.000 0.199 1481 N C -0.012 175.533 175.510 0.059 0.000 1.236 1481 N CA 0.317 53.424 53.050 0.095 0.000 0.852 1481 N CB -0.231 38.291 38.487 0.060 0.000 1.018 1481 N HN 0.279 nan 8.380 nan 0.000 0.457 1482 K N 0.235 120.679 120.400 0.073 0.000 3.156 1482 K HA -0.220 4.100 4.320 0.000 0.000 0.266 1482 K C -0.056 176.555 176.600 0.019 0.000 0.966 1482 K CA 0.565 56.884 56.287 0.053 0.000 0.719 1482 K CB -0.759 31.770 32.500 0.049 0.000 1.333 1482 K HN 0.199 nan 8.250 nan 0.000 0.468 1483 R N -0.560 119.933 120.500 -0.011 0.000 2.758 1483 R HA 0.414 4.755 4.340 0.000 0.000 0.265 1483 R C 0.637 176.896 176.300 -0.070 0.000 1.016 1483 R CA -0.106 55.971 56.100 -0.037 0.000 1.040 1483 R CB 1.234 31.504 30.300 -0.050 0.000 1.152 1483 R HN 0.152 nan 8.270 nan 0.000 0.503 1484 S N -1.782 113.880 115.700 -0.063 0.000 2.730 1484 S HA 0.229 4.699 4.470 0.000 0.000 0.244 1484 S C -0.533 174.018 174.600 -0.081 0.000 1.022 1484 S CA -0.464 57.692 58.200 -0.074 0.000 1.014 1484 S CB 0.418 63.597 63.200 -0.034 0.000 0.963 1484 S HN 0.523 nan 8.310 nan 0.000 0.540 1485 T N 2.097 116.601 114.554 -0.084 0.000 2.928 1485 T HA 0.551 4.901 4.350 0.000 0.000 0.296 1485 T C -0.458 174.189 174.700 -0.087 0.000 1.000 1485 T CA -0.483 61.573 62.100 -0.074 0.000 0.989 1485 T CB 1.478 70.318 68.868 -0.046 0.000 1.005 1485 T HN 0.205 nan 8.240 nan 0.000 0.442 1486 I N 3.882 124.396 120.570 -0.092 0.000 2.371 1486 I HA 0.425 4.595 4.170 0.000 0.000 0.290 1486 I C 0.979 177.052 176.117 -0.073 0.000 1.028 1486 I CA -0.183 61.059 61.300 -0.097 0.000 1.345 1486 I CB 1.042 38.978 38.000 -0.106 0.000 1.407 1486 I HN 0.833 nan 8.210 nan 0.000 0.501 1487 T N 0.183 114.696 114.554 -0.067 0.000 2.864 1487 T HA 0.230 4.581 4.350 0.000 0.000 0.289 1487 T C 0.999 175.666 174.700 -0.055 0.000 1.082 1487 T CA -0.212 61.857 62.100 -0.052 0.000 1.009 1487 T CB 1.464 70.310 68.868 -0.036 0.000 1.234 1487 T HN 0.549 nan 8.240 nan 0.000 0.526 1488 S N 0.349 116.022 115.700 -0.046 0.000 2.407 1488 S HA -0.254 4.216 4.470 0.000 0.000 0.235 1488 S C 1.995 176.570 174.600 -0.041 0.000 1.036 1488 S CA 1.263 59.436 58.200 -0.045 0.000 1.013 1488 S CB -0.789 62.392 63.200 -0.030 0.000 0.820 1488 S HN 0.793 nan 8.310 nan 0.000 0.476 1489 R N 1.891 122.371 120.500 -0.033 0.000 2.103 1489 R HA -0.141 4.199 4.340 0.000 0.000 0.234 1489 R C 2.110 178.387 176.300 -0.037 0.000 1.132 1489 R CA 2.234 58.317 56.100 -0.028 0.000 0.925 1489 R CB -1.025 29.260 30.300 -0.024 0.000 0.842 1489 R HN 0.425 nan 8.270 nan 0.000 0.430 1490 E N 0.267 120.437 120.200 -0.050 0.000 2.038 1490 E HA -0.162 4.188 4.350 0.000 0.000 0.195 1490 E C 1.988 178.545 176.600 -0.071 0.000 1.000 1490 E CA 1.558 57.920 56.400 -0.063 0.000 0.803 1490 E CB -0.376 29.273 29.700 -0.084 0.000 0.750 1490 E HN 0.282 nan 8.360 nan 0.000 0.448 1491 I N 1.043 121.563 120.570 -0.083 0.000 2.185 1491 I HA -0.336 3.835 4.170 0.000 0.000 0.246 1491 I C 2.404 178.477 176.117 -0.072 0.000 1.088 1491 I CA 1.574 62.816 61.300 -0.096 0.000 1.347 1491 I CB -1.025 36.913 38.000 -0.103 0.000 1.041 1491 I HN 0.299 nan 8.210 nan 0.000 0.415 1492 Q N 0.521 120.289 119.800 -0.052 0.000 1.889 1492 Q HA -0.197 4.143 4.340 0.000 0.000 0.211 1492 Q C 2.168 178.150 176.000 -0.030 0.000 0.988 1492 Q CA 2.888 58.670 55.803 -0.036 0.000 0.861 1492 Q CB -0.115 28.609 28.738 -0.024 0.000 0.922 1492 Q HN 0.384 nan 8.270 nan 0.000 0.425 1493 T N 1.258 115.797 114.554 -0.024 0.000 2.684 1493 T HA -0.329 4.021 4.350 0.000 0.000 0.267 1493 T C 1.703 176.391 174.700 -0.020 0.000 1.032 1493 T CA 1.626 63.717 62.100 -0.015 0.000 1.155 1493 T CB -0.684 68.178 68.868 -0.009 0.000 0.857 1493 T HN 0.535 nan 8.240 nan 0.000 0.457 1494 A N 0.929 123.727 122.820 -0.037 0.000 1.849 1494 A HA -0.125 4.195 4.320 0.000 0.000 0.217 1494 A C 2.615 180.174 177.584 -0.042 0.000 1.202 1494 A CA 2.026 54.035 52.037 -0.046 0.000 0.629 1494 A CB -1.262 17.692 19.000 -0.077 0.000 0.834 1494 A HN 0.356 nan 8.150 nan 0.000 0.447 1495 V N 0.257 120.142 119.914 -0.049 0.000 2.380 1495 V HA -0.316 3.804 4.120 0.000 0.000 0.251 1495 V C 2.734 178.814 176.094 -0.024 0.000 1.063 1495 V CA 2.337 64.613 62.300 -0.041 0.000 1.055 1495 V CB -0.881 30.918 31.823 -0.039 0.000 0.657 1495 V HN 0.480 nan 8.190 nan 0.000 0.455 1496 R N -0.589 119.901 120.500 -0.017 0.000 2.073 1496 R HA -0.090 4.250 4.340 0.000 0.000 0.234 1496 R C 2.315 178.611 176.300 -0.007 0.000 1.134 1496 R CA 1.480 57.575 56.100 -0.009 0.000 0.952 1496 R CB -0.536 29.762 30.300 -0.004 0.000 0.850 1496 R HN 0.435 nan 8.270 nan 0.000 0.433 1497 L N 0.668 121.887 121.223 -0.006 0.000 2.042 1497 L HA -0.205 4.135 4.340 0.000 0.000 0.210 1497 L C 2.453 179.319 176.870 -0.007 0.000 1.076 1497 L CA 1.306 56.145 54.840 -0.001 0.000 0.749 1497 L CB -0.387 41.677 42.059 0.007 0.000 0.893 1497 L HN 0.204 nan 8.230 nan 0.000 0.432 1498 L N -0.889 120.323 121.223 -0.017 0.000 2.162 1498 L HA 0.003 4.343 4.340 0.000 0.000 0.205 1498 L C 0.932 177.793 176.870 -0.017 0.000 1.086 1498 L CA 0.285 55.112 54.840 -0.021 0.000 0.778 1498 L CB -0.010 42.026 42.059 -0.038 0.000 0.928 1498 L HN 0.137 nan 8.230 nan 0.000 0.446 1499 L N 0.017 121.230 121.223 -0.016 0.000 2.357 1499 L HA 0.333 4.673 4.340 0.000 0.000 0.273 1499 L C -2.157 174.706 176.870 -0.011 0.000 1.080 1499 L CA -2.026 52.807 54.840 -0.011 0.000 0.803 1499 L CB 0.498 42.550 42.059 -0.011 0.000 1.174 1499 L HN -0.233 nan 8.230 nan 0.000 0.443 1500 P HA 0.052 nan 4.420 nan 0.000 0.271 1500 P C 0.714 177.999 177.300 -0.026 0.000 1.216 1500 P CA 0.135 63.226 63.100 -0.015 0.000 0.776 1500 P CB 0.951 32.643 31.700 -0.013 0.000 0.881 1501 G N 2.847 111.634 108.800 -0.022 0.000 4.004 1501 G HA2 -0.418 3.542 3.960 0.000 0.000 0.252 1501 G HA3 -0.418 3.542 3.960 0.000 0.000 0.252 1501 G C 1.433 176.307 174.900 -0.043 0.000 0.862 1501 G CA 1.506 46.591 45.100 -0.025 0.000 0.721 1501 G HN 0.523 nan 8.290 nan 0.000 1.453 1502 E N -0.238 119.923 120.200 -0.065 0.000 2.086 1502 E HA -0.145 4.205 4.350 0.000 0.000 0.200 1502 E C 2.566 179.036 176.600 -0.216 0.000 1.012 1502 E CA 1.489 57.813 56.400 -0.126 0.000 0.812 1502 E CB -0.540 29.074 29.700 -0.142 0.000 0.743 1502 E HN 0.335 nan 8.360 nan 0.000 0.453 1503 L N 0.082 121.204 121.223 -0.167 0.000 1.990 1503 L HA -0.198 4.143 4.340 0.000 0.000 0.213 1503 L C 2.241 179.065 176.870 -0.077 0.000 1.072 1503 L CA 2.320 57.073 54.840 -0.145 0.000 0.755 1503 L CB -1.121 40.898 42.059 -0.067 0.000 0.889 1503 L HN 0.238 nan 8.230 nan 0.000 0.432 1504 A N -0.859 121.936 122.820 -0.043 0.000 1.917 1504 A HA -0.311 4.009 4.320 0.000 0.000 0.219 1504 A C 2.383 179.975 177.584 0.012 0.000 1.182 1504 A CA 2.159 54.189 52.037 -0.012 0.000 0.633 1504 A CB -0.658 18.336 19.000 -0.010 0.000 0.819 1504 A HN 0.510 nan 8.150 nan 0.000 0.448 1505 K N -0.610 119.798 120.400 0.013 0.000 1.975 1505 K HA -0.276 4.045 4.320 0.000 0.000 0.225 1505 K C 1.874 178.570 176.600 0.161 0.000 1.050 1505 K CA 2.100 58.436 56.287 0.080 0.000 0.992 1505 K CB -0.686 31.882 32.500 0.113 0.000 0.738 1505 K HN 0.742 nan 8.250 nan 0.000 0.446 1506 H N -0.242 118.829 119.070 0.002 0.000 2.321 1506 H HA -0.199 4.357 4.556 0.000 0.000 0.295 1506 H C 2.191 177.520 175.328 0.001 0.000 1.102 1506 H CA 0.866 56.915 56.048 0.002 0.000 1.266 1506 H CB -0.216 29.548 29.762 0.003 0.000 1.363 1506 H HN 0.535 nan 8.280 nan 0.000 0.492 1507 A N 0.897 123.798 122.820 0.136 0.000 1.915 1507 A HA -0.229 4.092 4.320 0.000 0.000 0.220 1507 A C 2.727 180.336 177.584 0.042 0.000 1.198 1507 A CA 2.339 54.415 52.037 0.065 0.000 0.647 1507 A CB -1.062 17.957 19.000 0.032 0.000 0.825 1507 A HN 0.244 nan 8.150 nan 0.000 0.456 1508 V N -0.341 119.598 119.914 0.041 0.000 2.427 1508 V HA -0.197 3.923 4.120 0.000 0.000 0.248 1508 V C 2.729 178.837 176.094 0.022 0.000 1.051 1508 V CA 2.135 64.448 62.300 0.022 0.000 1.048 1508 V CB -0.966 30.870 31.823 0.021 0.000 0.666 1508 V HN 0.762 nan 8.190 nan 0.000 0.456 1509 S N 0.205 115.925 115.700 0.034 0.000 2.426 1509 S HA -0.281 4.189 4.470 0.000 0.000 0.220 1509 S C 2.041 176.646 174.600 0.009 0.000 1.040 1509 S CA 1.894 60.102 58.200 0.013 0.000 1.094 1509 S CB -0.502 62.695 63.200 -0.005 0.000 1.072 1509 S HN 0.594 nan 8.310 nan 0.000 0.415 1510 E N 0.798 121.006 120.200 0.013 0.000 2.197 1510 E HA -0.181 4.169 4.350 0.000 0.000 0.205 1510 E C 2.048 178.654 176.600 0.009 0.000 1.029 1510 E CA 1.377 57.784 56.400 0.012 0.000 0.828 1510 E CB -1.346 28.369 29.700 0.024 0.000 0.737 1510 E HN 0.685 nan 8.360 nan 0.000 0.464 1511 G N 0.664 109.469 108.800 0.008 0.000 2.552 1511 G HA2 -0.293 3.667 3.960 0.000 0.000 0.216 1511 G HA3 -0.293 3.667 3.960 0.000 0.000 0.216 1511 G C 1.666 176.565 174.900 -0.002 0.000 1.240 1511 G CA 1.841 46.939 45.100 -0.003 0.000 0.796 1511 G HN 0.287 nan 8.290 nan 0.000 0.568 1512 T N 0.461 115.016 114.554 0.003 0.000 2.803 1512 T HA -0.091 4.259 4.350 0.000 0.000 0.269 1512 T C 2.156 176.864 174.700 0.014 0.000 1.052 1512 T CA 1.541 63.645 62.100 0.007 0.000 1.136 1512 T CB -0.122 68.750 68.868 0.007 0.000 0.864 1512 T HN 0.401 nan 8.240 nan 0.000 0.467 1513 K N 1.193 121.600 120.400 0.012 0.000 2.057 1513 K HA -0.024 4.297 4.320 0.000 0.000 0.207 1513 K C 2.529 179.146 176.600 0.028 0.000 1.049 1513 K CA 1.249 57.546 56.287 0.016 0.000 0.931 1513 K CB -0.316 32.189 32.500 0.008 0.000 0.714 1513 K HN 0.301 nan 8.250 nan 0.000 0.440 1514 A N 0.575 123.410 122.820 0.025 0.000 1.969 1514 A HA -0.067 4.253 4.320 0.000 0.000 0.218 1514 A C 2.151 179.771 177.584 0.061 0.000 1.169 1514 A CA 1.283 53.342 52.037 0.035 0.000 0.635 1514 A CB -0.343 18.662 19.000 0.009 0.000 0.810 1514 A HN 0.191 nan 8.150 nan 0.000 0.445 1515 V N -0.881 119.060 119.914 0.046 0.000 2.591 1515 V HA -0.148 3.973 4.120 0.000 0.000 0.249 1515 V C 2.671 178.835 176.094 0.117 0.000 1.053 1515 V CA 2.251 64.598 62.300 0.079 0.000 1.068 1515 V CB -0.737 31.108 31.823 0.037 0.000 0.689 1515 V HN 0.586 nan 8.190 nan 0.000 0.462 1516 T N -0.436 114.162 114.554 0.073 0.000 2.639 1516 T HA -0.204 4.146 4.350 0.000 0.000 0.261 1516 T C 2.019 176.762 174.700 0.070 0.000 1.053 1516 T CA 1.874 64.010 62.100 0.059 0.000 1.158 1516 T CB -0.177 68.711 68.868 0.035 0.000 0.863 1516 T HN 0.264 nan 8.240 nan 0.000 0.413 1517 K N 0.355 120.798 120.400 0.070 0.000 2.077 1517 K HA -0.193 4.128 4.320 0.000 0.000 0.213 1517 K C 1.978 178.640 176.600 0.102 0.000 1.051 1517 K CA 1.704 58.033 56.287 0.070 0.000 0.929 1517 K CB -0.813 31.730 32.500 0.070 0.000 0.715 1517 K HN 0.466 nan 8.250 nan 0.000 0.451 1518 Y N 0.896 121.201 120.300 0.007 0.000 2.097 1518 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 1518 Y C 2.055 177.959 175.900 0.006 0.000 1.152 1518 Y CA 2.491 60.596 58.100 0.008 0.000 1.136 1518 Y CB -0.773 37.692 38.460 0.009 0.000 0.975 1518 Y HN 0.130 nan 8.280 nan 0.000 0.498 1519 T N 0.055 114.624 114.554 0.025 0.000 2.614 1519 T HA -0.123 4.227 4.350 0.000 0.000 0.263 1519 T C 1.185 175.822 174.700 -0.105 0.000 1.055 1519 T CA 1.246 63.295 62.100 -0.085 0.000 1.162 1519 T CB -0.649 68.236 68.868 0.028 0.000 0.863 1519 T HN 0.227 nan 8.240 nan 0.000 0.414 1520 S N 0.000 115.675 115.700 -0.042 0.000 2.498 1520 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1520 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 1520 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 1520 S HN 0.000 nan 8.310 nan 0.000 0.517