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 2nqb_1_H DATA FIRST_RESID 1429 DATA SEQUENCE KRKESYAIYI YTVLKQVHPD TGISSKAMSI MNSFVNDIFE RIAAEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TSS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1429 K C 0.000 176.590 176.600 -0.017 0.000 0.988 1429 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 1429 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 1430 R N 1.446 121.935 120.500 -0.020 0.000 2.749 1430 R HA -0.096 4.244 4.340 -0.000 0.000 0.283 1430 R C -0.637 175.647 176.300 -0.026 0.000 0.966 1430 R CA 1.246 57.332 56.100 -0.024 0.000 1.118 1430 R CB 0.110 30.394 30.300 -0.026 0.000 1.000 1430 R HN 0.004 nan 8.270 nan 0.000 0.450 1431 K N 1.073 121.454 120.400 -0.032 0.000 2.372 1431 K HA 0.039 4.359 4.320 -0.000 0.000 0.354 1431 K C -1.540 175.032 176.600 -0.047 0.000 1.394 1431 K CA -0.215 56.051 56.287 -0.035 0.000 1.138 1431 K CB 1.199 33.684 32.500 -0.026 0.000 1.399 1431 K HN 0.522 nan 8.250 nan 0.000 0.480 1432 E N 1.329 121.490 120.200 -0.065 0.000 2.366 1432 E HA 0.371 4.721 4.350 -0.000 0.000 0.266 1432 E C -0.167 176.366 176.600 -0.112 0.000 1.051 1432 E CA -0.036 56.306 56.400 -0.096 0.000 0.884 1432 E CB 1.423 31.043 29.700 -0.135 0.000 1.006 1432 E HN 0.505 nan 8.360 nan 0.000 0.417 1433 S N 1.565 117.187 115.700 -0.130 0.000 2.611 1433 S HA 0.210 4.680 4.470 -0.000 0.000 0.268 1433 S C -0.942 173.612 174.600 -0.076 0.000 1.156 1433 S CA -0.712 57.431 58.200 -0.096 0.000 0.817 1433 S CB 0.263 63.465 63.200 0.002 0.000 1.122 1433 S HN 0.524 nan 8.310 nan 0.000 0.466 1434 Y N 1.266 121.645 120.300 0.132 0.000 2.461 1434 Y HA 0.402 4.952 4.550 -0.000 0.000 0.277 1434 Y C 2.383 178.425 175.900 0.236 0.000 1.182 1434 Y CA 0.242 58.507 58.100 0.275 0.000 1.276 1434 Y CB -0.272 38.288 38.460 0.166 0.000 1.087 1434 Y HN 0.852 nan 8.280 nan 0.000 0.519 1435 A N 1.321 124.270 122.820 0.215 0.000 1.903 1435 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 1435 A C 2.166 179.789 177.584 0.066 0.000 1.191 1435 A CA 2.469 54.580 52.037 0.124 0.000 0.638 1435 A CB -1.091 17.936 19.000 0.044 0.000 0.823 1435 A HN 0.663 nan 8.150 nan 0.000 0.451 1436 I N -3.845 116.654 120.570 -0.118 0.000 2.315 1436 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 1436 I C 2.326 178.349 176.117 -0.157 0.000 1.117 1436 I CA 1.742 62.907 61.300 -0.226 0.000 1.404 1436 I CB -0.767 36.955 38.000 -0.462 0.000 1.071 1436 I HN 0.353 nan 8.210 nan 0.000 0.419 1437 Y N 1.411 121.798 120.300 0.146 0.000 2.263 1437 Y HA 0.046 4.596 4.550 0.000 0.000 0.292 1437 Y C 2.526 178.510 175.900 0.141 0.000 1.130 1437 Y CA 0.935 59.119 58.100 0.141 0.000 1.179 1437 Y CB -0.627 37.926 38.460 0.156 0.000 0.998 1437 Y HN 0.075 nan 8.280 nan 0.000 0.532 1438 I N -1.059 119.696 120.570 0.307 0.000 2.179 1438 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 1438 I C 2.282 178.512 176.117 0.188 0.000 1.088 1438 I CA 1.578 63.013 61.300 0.225 0.000 1.357 1438 I CB -0.443 37.688 38.000 0.218 0.000 1.051 1438 I HN 0.192 nan 8.210 nan 0.000 0.409 1439 Y N 1.758 122.101 120.300 0.071 0.000 2.128 1439 Y HA -0.313 4.237 4.550 0.000 0.000 0.284 1439 Y C 2.733 178.660 175.900 0.045 0.000 1.154 1439 Y CA 2.264 60.390 58.100 0.043 0.000 1.149 1439 Y CB -0.641 37.825 38.460 0.011 0.000 0.976 1439 Y HN 0.079 nan 8.280 nan 0.000 0.505 1440 T N -0.504 114.122 114.554 0.121 0.000 2.720 1440 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 1440 T C 2.051 176.748 174.700 -0.005 0.000 1.037 1440 T CA 1.742 63.868 62.100 0.043 0.000 1.144 1440 T CB -0.768 68.164 68.868 0.106 0.000 0.864 1440 T HN 0.208 nan 8.240 nan 0.000 0.444 1441 V N 1.623 121.563 119.914 0.044 0.000 2.490 1441 V HA -0.093 4.027 4.120 -0.000 0.000 0.250 1441 V C 2.360 178.444 176.094 -0.015 0.000 1.061 1441 V CA 1.113 63.431 62.300 0.030 0.000 1.064 1441 V CB -0.663 31.201 31.823 0.069 0.000 0.670 1441 V HN 0.342 nan 8.190 nan 0.000 0.461 1442 L N 0.254 121.448 121.223 -0.047 0.000 2.083 1442 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 1442 L C 2.286 179.091 176.870 -0.109 0.000 1.083 1442 L CA 1.967 56.765 54.840 -0.070 0.000 0.752 1442 L CB -0.774 41.209 42.059 -0.127 0.000 0.899 1442 L HN 0.124 nan 8.230 nan 0.000 0.433 1443 K N -0.301 119.979 120.400 -0.199 0.000 2.288 1443 K HA -0.061 4.259 4.320 -0.000 0.000 0.201 1443 K C 2.044 178.592 176.600 -0.086 0.000 1.048 1443 K CA 1.052 57.242 56.287 -0.161 0.000 0.956 1443 K CB -0.206 32.170 32.500 -0.206 0.000 0.746 1443 K HN 0.598 nan 8.250 nan 0.000 0.461 1444 Q N 0.079 119.836 119.800 -0.072 0.000 2.123 1444 Q HA -0.038 4.302 4.340 -0.000 0.000 0.199 1444 Q C 2.030 177.972 176.000 -0.095 0.000 0.966 1444 Q CA 0.988 56.755 55.803 -0.060 0.000 0.845 1444 Q CB 0.108 28.823 28.738 -0.038 0.000 0.907 1444 Q HN 0.012 nan 8.270 nan 0.000 0.439 1445 V N -0.245 119.596 119.914 -0.122 0.000 2.446 1445 V HA -0.091 4.029 4.120 -0.000 0.000 0.244 1445 V C 0.590 176.395 176.094 -0.482 0.000 1.039 1445 V CA 1.110 63.254 62.300 -0.260 0.000 1.045 1445 V CB -0.065 31.639 31.823 -0.199 0.000 0.681 1445 V HN 0.347 nan 8.190 nan 0.000 0.459 1446 H N -0.967 118.074 119.070 -0.048 0.000 2.651 1446 H HA 0.256 4.812 4.556 0.000 0.000 0.252 1446 H C -2.101 173.189 175.328 -0.064 0.000 1.365 1446 H CA -1.556 54.464 56.048 -0.046 0.000 1.539 1446 H CB 1.437 31.174 29.762 -0.042 0.000 1.621 1446 H HN 0.189 nan 8.280 nan 0.000 0.526 1447 P HA -0.135 nan 4.420 nan 0.000 0.218 1447 P C 0.622 177.925 177.300 0.004 0.000 1.146 1447 P CA 1.341 64.437 63.100 -0.007 0.000 0.813 1447 P CB 0.467 32.163 31.700 -0.008 0.000 0.778 1448 D N -1.961 118.458 120.400 0.032 0.000 2.463 1448 D HA 0.092 4.732 4.640 -0.000 0.000 0.224 1448 D C 0.023 176.333 176.300 0.017 0.000 1.174 1448 D CA 0.412 54.426 54.000 0.024 0.000 0.829 1448 D CB 0.253 41.068 40.800 0.025 0.000 0.993 1448 D HN 0.131 nan 8.370 nan 0.000 0.497 1449 T N 0.176 114.738 114.554 0.013 0.000 2.855 1449 T HA 0.572 4.922 4.350 -0.000 0.000 0.281 1449 T C 0.491 175.189 174.700 -0.004 0.000 1.007 1449 T CA -0.622 61.470 62.100 -0.014 0.000 1.009 1449 T CB 2.413 71.243 68.868 -0.063 0.000 0.983 1449 T HN 0.028 nan 8.240 nan 0.000 0.455 1450 G N 0.911 109.724 108.800 0.021 0.000 2.601 1450 G HA2 0.807 4.767 3.960 -0.000 0.000 0.317 1450 G HA3 0.807 4.767 3.960 -0.000 0.000 0.317 1450 G C -1.333 173.610 174.900 0.073 0.000 1.246 1450 G CA -0.668 44.480 45.100 0.081 0.000 1.012 1450 G HN 0.792 nan 8.290 nan 0.000 0.494 1451 I N 0.033 120.677 120.570 0.123 0.000 2.644 1451 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 1451 I C 0.372 176.538 176.117 0.081 0.000 1.180 1451 I CA -0.709 60.648 61.300 0.094 0.000 1.040 1451 I CB 2.046 40.120 38.000 0.124 0.000 1.255 1451 I HN 0.719 nan 8.210 nan 0.000 0.422 1452 S N 4.154 119.883 115.700 0.049 0.000 2.608 1452 S HA 0.224 4.694 4.470 -0.000 0.000 0.261 1452 S C 0.966 175.588 174.600 0.036 0.000 1.314 1452 S CA 0.022 58.243 58.200 0.035 0.000 0.992 1452 S CB 1.639 64.852 63.200 0.022 0.000 0.935 1452 S HN 0.695 nan 8.310 nan 0.000 0.564 1453 S N 0.908 116.621 115.700 0.022 0.000 2.356 1453 S HA -0.089 4.381 4.470 -0.000 0.000 0.223 1453 S C 1.911 176.527 174.600 0.027 0.000 1.032 1453 S CA 1.344 59.556 58.200 0.020 0.000 1.005 1453 S CB -0.537 62.668 63.200 0.008 0.000 0.867 1453 S HN 0.735 nan 8.310 nan 0.000 0.449 1454 K N 1.049 121.463 120.400 0.023 0.000 2.063 1454 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 1454 K C 2.329 178.949 176.600 0.032 0.000 1.048 1454 K CA 1.271 57.573 56.287 0.025 0.000 0.928 1454 K CB -0.335 32.176 32.500 0.018 0.000 0.713 1454 K HN 0.346 nan 8.250 nan 0.000 0.442 1455 A N 1.173 124.012 122.820 0.032 0.000 1.933 1455 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 1455 A C 2.101 179.719 177.584 0.056 0.000 1.175 1455 A CA 1.538 53.596 52.037 0.035 0.000 0.628 1455 A CB -0.381 18.637 19.000 0.030 0.000 0.814 1455 A HN 0.254 nan 8.150 nan 0.000 0.444 1456 M N -0.306 119.332 119.600 0.064 0.000 2.175 1456 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 1456 M C 2.193 178.546 176.300 0.088 0.000 1.063 1456 M CA 2.008 57.360 55.300 0.086 0.000 1.119 1456 M CB -0.649 31.998 32.600 0.079 0.000 1.377 1456 M HN 0.340 nan 8.290 nan 0.000 0.415 1457 S N -0.181 115.560 115.700 0.068 0.000 2.383 1457 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 1457 S C 1.901 176.551 174.600 0.084 0.000 1.026 1457 S CA 1.368 59.610 58.200 0.070 0.000 0.981 1457 S CB -0.438 62.791 63.200 0.050 0.000 0.818 1457 S HN 0.590 nan 8.310 nan 0.000 0.472 1458 I N 1.211 121.826 120.570 0.075 0.000 2.226 1458 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 1458 I C 2.484 178.677 176.117 0.126 0.000 1.100 1458 I CA 1.008 62.356 61.300 0.081 0.000 1.374 1458 I CB -0.280 37.748 38.000 0.046 0.000 1.057 1458 I HN 0.338 nan 8.210 nan 0.000 0.413 1459 M N 0.094 119.770 119.600 0.126 0.000 2.159 1459 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 1459 M C 2.055 178.485 176.300 0.216 0.000 1.063 1459 M CA 1.708 57.119 55.300 0.185 0.000 1.110 1459 M CB -1.688 31.004 32.600 0.154 0.000 1.374 1459 M HN 0.248 nan 8.290 nan 0.000 0.411 1460 N N 0.265 119.070 118.700 0.175 0.000 2.120 1460 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 1460 N C 1.625 177.231 175.510 0.160 0.000 1.024 1460 N CA 1.796 54.958 53.050 0.186 0.000 0.852 1460 N CB -0.009 38.582 38.487 0.173 0.000 1.003 1460 N HN 0.182 nan 8.380 nan 0.000 0.424 1461 S N -0.357 115.432 115.700 0.148 0.000 2.370 1461 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 1461 S C 1.588 176.279 174.600 0.152 0.000 1.033 1461 S CA 0.931 59.211 58.200 0.132 0.000 1.011 1461 S CB -0.557 62.715 63.200 0.120 0.000 0.852 1461 S HN 0.464 nan 8.310 nan 0.000 0.457 1462 F N 2.671 122.639 119.950 0.032 0.000 2.069 1462 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 1462 F C 2.152 177.950 175.800 -0.004 0.000 1.113 1462 F CA 1.099 59.109 58.000 0.015 0.000 1.214 1462 F CB -0.814 38.193 39.000 0.011 0.000 0.978 1462 F HN -0.022 nan 8.300 nan 0.000 0.474 1463 V N 0.975 120.775 119.914 -0.191 0.000 2.343 1463 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 1463 V C 2.317 178.239 176.094 -0.288 0.000 1.051 1463 V CA 2.145 64.206 62.300 -0.399 0.000 1.036 1463 V CB -0.866 30.699 31.823 -0.430 0.000 0.654 1463 V HN 0.391 nan 8.190 nan 0.000 0.451 1464 N N 0.022 118.669 118.700 -0.088 0.000 2.188 1464 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 1464 N C 1.728 177.273 175.510 0.058 0.000 1.018 1464 N CA 1.548 54.626 53.050 0.045 0.000 0.858 1464 N CB -0.388 38.162 38.487 0.105 0.000 0.989 1464 N HN 0.507 nan 8.380 nan 0.000 0.426 1465 D N 1.215 121.609 120.400 -0.009 0.000 2.097 1465 D HA -0.100 4.540 4.640 -0.000 0.000 0.195 1465 D C 1.953 178.211 176.300 -0.069 0.000 0.989 1465 D CA 0.584 54.579 54.000 -0.008 0.000 0.827 1465 D CB -0.047 40.765 40.800 0.020 0.000 0.966 1465 D HN 0.025 nan 8.370 nan 0.000 0.456 1466 I N 0.523 120.963 120.570 -0.218 0.000 2.163 1466 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 1466 I C 2.446 178.494 176.117 -0.115 0.000 1.085 1466 I CA 0.779 61.934 61.300 -0.242 0.000 1.347 1466 I CB -1.406 36.318 38.000 -0.461 0.000 1.044 1466 I HN 0.070 nan 8.210 nan 0.000 0.408 1467 F N 2.265 122.095 119.950 -0.201 0.000 2.069 1467 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 1467 F C 2.511 178.261 175.800 -0.082 0.000 1.113 1467 F CA 1.941 59.863 58.000 -0.130 0.000 1.214 1467 F CB -0.302 38.641 39.000 -0.095 0.000 0.978 1467 F HN 0.128 nan 8.300 nan 0.000 0.474 1468 E N 0.050 120.274 120.200 0.039 0.000 2.077 1468 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 1468 E C 2.322 178.837 176.600 -0.142 0.000 0.989 1468 E CA 1.371 57.736 56.400 -0.059 0.000 0.800 1468 E CB -0.246 29.501 29.700 0.079 0.000 0.746 1468 E HN 0.475 nan 8.360 nan 0.000 0.452 1469 R N 0.493 120.931 120.500 -0.102 0.000 2.073 1469 R HA -0.113 4.226 4.340 -0.000 0.000 0.234 1469 R C 2.473 178.690 176.300 -0.137 0.000 1.134 1469 R CA 1.228 57.271 56.100 -0.096 0.000 0.952 1469 R CB -0.379 29.881 30.300 -0.067 0.000 0.850 1469 R HN 0.203 nan 8.270 nan 0.000 0.433 1470 I N 0.587 121.049 120.570 -0.179 0.000 2.179 1470 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 1470 I C 2.648 178.620 176.117 -0.242 0.000 1.088 1470 I CA 1.239 62.426 61.300 -0.188 0.000 1.357 1470 I CB -0.442 37.445 38.000 -0.188 0.000 1.051 1470 I HN 0.208 nan 8.210 nan 0.000 0.409 1471 A N 0.732 123.319 122.820 -0.389 0.000 1.902 1471 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 1471 A C 2.520 179.957 177.584 -0.245 0.000 1.181 1471 A CA 1.936 53.729 52.037 -0.407 0.000 0.623 1471 A CB -0.791 17.781 19.000 -0.713 0.000 0.818 1471 A HN 0.448 nan 8.150 nan 0.000 0.443 1472 A N -0.451 122.247 122.820 -0.202 0.000 1.898 1472 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 1472 A C 1.977 179.481 177.584 -0.133 0.000 1.181 1472 A CA 2.045 53.999 52.037 -0.139 0.000 0.620 1472 A CB -0.443 18.496 19.000 -0.102 0.000 0.819 1472 A HN 0.518 nan 8.150 nan 0.000 0.442 1473 E N 0.434 120.561 120.200 -0.123 0.000 2.077 1473 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 1473 E C 1.985 178.512 176.600 -0.121 0.000 0.989 1473 E CA 1.600 57.938 56.400 -0.103 0.000 0.800 1473 E CB -0.479 29.178 29.700 -0.072 0.000 0.746 1473 E HN 0.453 nan 8.360 nan 0.000 0.452 1474 A N -0.048 122.697 122.820 -0.125 0.000 1.933 1474 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 1474 A C 2.428 179.938 177.584 -0.123 0.000 1.175 1474 A CA 1.923 53.892 52.037 -0.113 0.000 0.628 1474 A CB -1.073 17.857 19.000 -0.116 0.000 0.814 1474 A HN 0.338 nan 8.150 nan 0.000 0.444 1475 S N -0.395 115.224 115.700 -0.135 0.000 2.353 1475 S HA -0.237 4.233 4.470 -0.000 0.000 0.222 1475 S C 2.221 176.718 174.600 -0.171 0.000 1.035 1475 S CA 1.711 59.839 58.200 -0.121 0.000 1.025 1475 S CB -0.350 62.782 63.200 -0.112 0.000 0.902 1475 S HN 0.643 nan 8.310 nan 0.000 0.440 1476 R N 0.355 120.693 120.500 -0.270 0.000 2.073 1476 R HA -0.012 4.328 4.340 -0.000 0.000 0.234 1476 R C 2.481 178.365 176.300 -0.694 0.000 1.134 1476 R CA 1.640 57.394 56.100 -0.575 0.000 0.952 1476 R CB -0.750 29.201 30.300 -0.581 0.000 0.850 1476 R HN 0.401 nan 8.270 nan 0.000 0.433 1477 L N 0.444 121.466 121.223 -0.334 0.000 2.013 1477 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 1477 L C 2.726 179.555 176.870 -0.067 0.000 1.073 1477 L CA 1.576 56.346 54.840 -0.118 0.000 0.753 1477 L CB -0.609 41.428 42.059 -0.036 0.000 0.890 1477 L HN 0.307 nan 8.230 nan 0.000 0.432 1478 A N -1.479 121.292 122.820 -0.082 0.000 1.930 1478 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 1478 A C 2.259 179.825 177.584 -0.031 0.000 1.175 1478 A CA 1.538 53.549 52.037 -0.044 0.000 0.627 1478 A CB -0.796 18.174 19.000 -0.049 0.000 0.815 1478 A HN 0.483 nan 8.150 nan 0.000 0.443 1479 H N -1.511 117.470 119.070 -0.148 0.000 2.357 1479 H HA -0.140 4.416 4.556 -0.000 0.000 0.301 1479 H C 1.785 177.120 175.328 0.011 0.000 1.082 1479 H CA 1.878 57.865 56.048 -0.101 0.000 1.342 1479 H CB -0.198 29.468 29.762 -0.159 0.000 1.389 1479 H HN 0.532 nan 8.280 nan 0.000 0.511 1480 Y N 0.980 121.387 120.300 0.178 0.000 2.224 1480 Y HA -0.109 4.441 4.550 -0.000 0.000 0.289 1480 Y C 2.084 178.014 175.900 0.050 0.000 1.146 1480 Y CA 0.867 59.035 58.100 0.113 0.000 1.182 1480 Y CB -0.460 38.036 38.460 0.059 0.000 0.983 1480 Y HN 0.284 nan 8.280 nan 0.000 0.524 1481 N N 0.481 119.287 118.700 0.177 0.000 2.276 1481 N HA 0.000 4.740 4.740 -0.000 0.000 0.212 1481 N C -0.244 175.280 175.510 0.023 0.000 1.127 1481 N CA 0.095 53.196 53.050 0.085 0.000 0.834 1481 N CB 0.042 38.569 38.487 0.066 0.000 1.014 1481 N HN 0.250 nan 8.380 nan 0.000 0.491 1482 K N 0.950 121.344 120.400 -0.010 0.000 3.156 1482 K HA -0.189 4.131 4.320 -0.000 0.000 0.266 1482 K C -0.532 176.028 176.600 -0.068 0.000 0.966 1482 K CA 0.661 56.901 56.287 -0.078 0.000 0.719 1482 K CB -0.637 31.834 32.500 -0.048 0.000 1.333 1482 K HN 0.174 nan 8.250 nan 0.000 0.468 1483 R N -0.346 120.115 120.500 -0.066 0.000 2.589 1483 R HA 0.245 4.585 4.340 -0.000 0.000 0.293 1483 R C 0.786 177.048 176.300 -0.063 0.000 0.963 1483 R CA -0.507 55.564 56.100 -0.048 0.000 0.905 1483 R CB 1.680 31.963 30.300 -0.029 0.000 1.144 1483 R HN -0.002 nan 8.270 nan 0.000 0.459 1484 S N 0.223 115.894 115.700 -0.049 0.000 2.501 1484 S HA 0.032 4.502 4.470 -0.000 0.000 0.220 1484 S C 0.412 174.993 174.600 -0.032 0.000 0.997 1484 S CA 0.537 58.710 58.200 -0.045 0.000 0.919 1484 S CB 0.460 63.639 63.200 -0.035 0.000 0.778 1484 S HN 0.522 nan 8.310 nan 0.000 0.523 1485 T N 1.985 116.522 114.554 -0.028 0.000 2.855 1485 T HA 0.543 4.893 4.350 -0.000 0.000 0.281 1485 T C -0.371 174.313 174.700 -0.026 0.000 1.007 1485 T CA -0.376 61.711 62.100 -0.022 0.000 1.009 1485 T CB 1.536 70.395 68.868 -0.015 0.000 0.983 1485 T HN 0.050 nan 8.240 nan 0.000 0.455 1486 I N 3.839 124.392 120.570 -0.028 0.000 2.307 1486 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 1486 I C 0.990 177.089 176.117 -0.030 0.000 1.021 1486 I CA -0.397 60.881 61.300 -0.037 0.000 1.224 1486 I CB 0.905 38.876 38.000 -0.049 0.000 1.376 1486 I HN 0.741 nan 8.210 nan 0.000 0.470 1487 T N 0.618 115.155 114.554 -0.027 0.000 2.938 1487 T HA 0.228 4.578 4.350 -0.000 0.000 0.285 1487 T C 1.266 175.950 174.700 -0.026 0.000 1.028 1487 T CA -0.190 61.897 62.100 -0.021 0.000 1.005 1487 T CB 1.588 70.450 68.868 -0.011 0.000 1.157 1487 T HN 0.544 nan 8.240 nan 0.000 0.550 1488 S N 0.163 115.850 115.700 -0.022 0.000 2.402 1488 S HA -0.244 4.226 4.470 -0.000 0.000 0.233 1488 S C 2.009 176.597 174.600 -0.020 0.000 1.030 1488 S CA 1.188 59.373 58.200 -0.025 0.000 1.003 1488 S CB -0.764 62.426 63.200 -0.016 0.000 0.813 1488 S HN 0.798 nan 8.310 nan 0.000 0.477 1489 R N 1.173 121.664 120.500 -0.014 0.000 2.096 1489 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 1489 R C 2.040 178.331 176.300 -0.016 0.000 1.127 1489 R CA 1.564 57.658 56.100 -0.010 0.000 0.968 1489 R CB -0.183 30.114 30.300 -0.004 0.000 0.861 1489 R HN 0.404 nan 8.270 nan 0.000 0.440 1490 E N 0.252 120.438 120.200 -0.024 0.000 2.107 1490 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 1490 E C 1.773 178.347 176.600 -0.044 0.000 0.982 1490 E CA 0.848 57.228 56.400 -0.032 0.000 0.809 1490 E CB -0.034 29.640 29.700 -0.044 0.000 0.756 1490 E HN 0.262 nan 8.360 nan 0.000 0.459 1491 I N 0.878 121.418 120.570 -0.050 0.000 2.226 1491 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 1491 I C 2.428 178.518 176.117 -0.045 0.000 1.100 1491 I CA 1.427 62.690 61.300 -0.061 0.000 1.374 1491 I CB -1.132 36.831 38.000 -0.062 0.000 1.057 1491 I HN 0.256 nan 8.210 nan 0.000 0.413 1492 Q N 0.613 120.395 119.800 -0.030 0.000 2.020 1492 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 1492 Q C 2.173 178.164 176.000 -0.015 0.000 0.982 1492 Q CA 2.629 58.421 55.803 -0.019 0.000 0.838 1492 Q CB 0.002 28.734 28.738 -0.010 0.000 0.899 1492 Q HN 0.415 nan 8.270 nan 0.000 0.423 1493 T N 0.646 115.192 114.554 -0.013 0.000 2.746 1493 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 1493 T C 1.766 176.459 174.700 -0.011 0.000 1.039 1493 T CA 1.204 63.301 62.100 -0.006 0.000 1.142 1493 T CB -0.435 68.434 68.868 0.002 0.000 0.866 1493 T HN 0.487 nan 8.240 nan 0.000 0.444 1494 A N 0.940 123.745 122.820 -0.025 0.000 1.908 1494 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 1494 A C 2.589 180.153 177.584 -0.034 0.000 1.181 1494 A CA 1.397 53.412 52.037 -0.036 0.000 0.627 1494 A CB -1.067 17.895 19.000 -0.064 0.000 0.818 1494 A HN 0.353 nan 8.150 nan 0.000 0.445 1495 V N -0.010 119.883 119.914 -0.034 0.000 2.287 1495 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 1495 V C 2.652 178.737 176.094 -0.016 0.000 1.053 1495 V CA 2.351 64.635 62.300 -0.028 0.000 1.027 1495 V CB -0.777 31.031 31.823 -0.024 0.000 0.646 1495 V HN 0.544 nan 8.190 nan 0.000 0.447 1496 R N -0.622 119.872 120.500 -0.011 0.000 2.120 1496 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 1496 R C 2.227 178.524 176.300 -0.005 0.000 1.123 1496 R CA 1.231 57.328 56.100 -0.006 0.000 0.975 1496 R CB -0.325 29.974 30.300 -0.002 0.000 0.866 1496 R HN 0.435 nan 8.270 nan 0.000 0.446 1497 L N 0.114 121.335 121.223 -0.004 0.000 2.109 1497 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 1497 L C 2.042 178.910 176.870 -0.003 0.000 1.086 1497 L CA 1.000 55.840 54.840 0.000 0.000 0.760 1497 L CB -0.100 41.962 42.059 0.006 0.000 0.910 1497 L HN 0.181 nan 8.230 nan 0.000 0.437 1498 L N -1.002 120.215 121.223 -0.010 0.000 2.298 1498 L HA 0.081 4.421 4.340 -0.000 0.000 0.209 1498 L C 0.629 177.498 176.870 -0.003 0.000 1.084 1498 L CA 0.117 54.951 54.840 -0.010 0.000 0.816 1498 L CB 0.110 42.155 42.059 -0.023 0.000 0.967 1498 L HN 0.089 nan 8.230 nan 0.000 0.460 1499 L N 0.117 121.337 121.223 -0.004 0.000 2.343 1499 L HA 0.402 4.741 4.340 -0.000 0.000 0.275 1499 L C -2.226 174.641 176.870 -0.005 0.000 1.056 1499 L CA -2.064 52.776 54.840 0.001 0.000 0.804 1499 L CB 0.622 42.682 42.059 0.001 0.000 1.203 1499 L HN -0.246 nan 8.230 nan 0.000 0.440 1500 P HA 0.079 nan 4.420 nan 0.000 0.271 1500 P C 0.822 178.104 177.300 -0.031 0.000 1.218 1500 P CA 0.019 63.110 63.100 -0.014 0.000 0.780 1500 P CB 0.971 32.664 31.700 -0.010 0.000 0.901 1501 G N 2.406 111.186 108.800 -0.032 0.000 3.364 1501 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.282 1501 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.282 1501 G C 1.468 176.320 174.900 -0.080 0.000 1.007 1501 G CA 1.622 46.695 45.100 -0.044 0.000 0.817 1501 G HN 0.535 nan 8.290 nan 0.000 1.152 1502 E N -0.305 119.825 120.200 -0.117 0.000 2.077 1502 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 1502 E C 2.624 179.029 176.600 -0.325 0.000 0.989 1502 E CA 0.786 57.042 56.400 -0.240 0.000 0.800 1502 E CB -0.451 29.104 29.700 -0.242 0.000 0.746 1502 E HN 0.285 nan 8.360 nan 0.000 0.452 1503 L N 0.223 121.338 121.223 -0.180 0.000 2.043 1503 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 1503 L C 2.193 179.029 176.870 -0.056 0.000 1.075 1503 L CA 2.157 56.935 54.840 -0.102 0.000 0.752 1503 L CB -1.352 40.690 42.059 -0.028 0.000 0.891 1503 L HN 0.216 nan 8.230 nan 0.000 0.432 1504 A N -0.963 121.828 122.820 -0.049 0.000 1.877 1504 A HA -0.279 4.040 4.320 -0.000 0.000 0.216 1504 A C 2.431 180.014 177.584 -0.002 0.000 1.186 1504 A CA 1.959 53.985 52.037 -0.018 0.000 0.620 1504 A CB -0.554 18.435 19.000 -0.018 0.000 0.822 1504 A HN 0.426 nan 8.150 nan 0.000 0.443 1505 K N -0.803 119.580 120.400 -0.029 0.000 2.034 1505 K HA -0.268 4.052 4.320 -0.000 0.000 0.214 1505 K C 1.901 178.587 176.600 0.143 0.000 1.051 1505 K CA 2.158 58.461 56.287 0.026 0.000 0.931 1505 K CB -0.414 32.075 32.500 -0.018 0.000 0.715 1505 K HN 0.796 nan 8.250 nan 0.000 0.446 1506 H N -1.087 117.987 119.070 0.006 0.000 2.363 1506 H HA -0.015 4.541 4.556 -0.000 0.000 0.301 1506 H C 2.105 177.436 175.328 0.005 0.000 1.074 1506 H CA 0.440 56.492 56.048 0.006 0.000 1.354 1506 H CB 0.070 29.837 29.762 0.009 0.000 1.397 1506 H HN 0.396 nan 8.280 nan 0.000 0.516 1507 A N 0.881 123.778 122.820 0.129 0.000 1.902 1507 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 1507 A C 2.600 180.210 177.584 0.043 0.000 1.181 1507 A CA 1.416 53.492 52.037 0.065 0.000 0.623 1507 A CB -0.819 18.202 19.000 0.035 0.000 0.818 1507 A HN 0.196 nan 8.150 nan 0.000 0.443 1508 V N 0.919 120.859 119.914 0.044 0.000 2.343 1508 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 1508 V C 3.058 179.170 176.094 0.031 0.000 1.051 1508 V CA 2.439 64.756 62.300 0.029 0.000 1.036 1508 V CB -0.887 30.952 31.823 0.027 0.000 0.654 1508 V HN 0.843 nan 8.190 nan 0.000 0.451 1509 S N -0.416 115.312 115.700 0.047 0.000 2.368 1509 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 1509 S C 1.864 176.474 174.600 0.017 0.000 1.029 1509 S CA 1.291 59.509 58.200 0.030 0.000 0.988 1509 S CB -0.438 62.780 63.200 0.029 0.000 0.838 1509 S HN 0.579 nan 8.310 nan 0.000 0.462 1510 E N 1.693 121.906 120.200 0.021 0.000 2.077 1510 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 1510 E C 2.298 178.902 176.600 0.008 0.000 0.989 1510 E CA 1.275 57.682 56.400 0.011 0.000 0.800 1510 E CB -1.130 28.580 29.700 0.017 0.000 0.746 1510 E HN 0.680 nan 8.360 nan 0.000 0.452 1511 G N 0.544 109.348 108.800 0.007 0.000 2.404 1511 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 1511 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 1511 G C 1.719 176.620 174.900 0.001 0.000 1.174 1511 G CA 1.406 46.504 45.100 -0.003 0.000 0.780 1511 G HN 0.239 nan 8.290 nan 0.000 0.537 1512 T N 0.311 114.870 114.554 0.008 0.000 2.788 1512 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 1512 T C 2.216 176.928 174.700 0.019 0.000 1.044 1512 T CA 1.594 63.702 62.100 0.013 0.000 1.139 1512 T CB -0.122 68.755 68.868 0.014 0.000 0.867 1512 T HN 0.421 nan 8.240 nan 0.000 0.454 1513 K N 0.989 121.398 120.400 0.016 0.000 2.057 1513 K HA 0.021 4.340 4.320 -0.000 0.000 0.206 1513 K C 2.453 179.071 176.600 0.030 0.000 1.050 1513 K CA 1.147 57.445 56.287 0.019 0.000 0.935 1513 K CB -0.268 32.238 32.500 0.011 0.000 0.715 1513 K HN 0.274 nan 8.250 nan 0.000 0.439 1514 A N 0.518 123.354 122.820 0.025 0.000 1.930 1514 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 1514 A C 2.180 179.804 177.584 0.066 0.000 1.175 1514 A CA 1.324 53.382 52.037 0.035 0.000 0.627 1514 A CB -0.437 18.566 19.000 0.004 0.000 0.815 1514 A HN 0.167 nan 8.150 nan 0.000 0.443 1515 V N -0.406 119.536 119.914 0.046 0.000 2.358 1515 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 1515 V C 2.732 178.903 176.094 0.128 0.000 1.047 1515 V CA 2.408 64.757 62.300 0.081 0.000 1.035 1515 V CB -1.172 30.674 31.823 0.039 0.000 0.658 1515 V HN 0.584 nan 8.190 nan 0.000 0.452 1516 T N -0.458 114.142 114.554 0.078 0.000 2.622 1516 T HA -0.273 4.077 4.350 -0.000 0.000 0.266 1516 T C 1.987 176.729 174.700 0.071 0.000 1.047 1516 T CA 1.934 64.072 62.100 0.063 0.000 1.159 1516 T CB -0.246 68.645 68.868 0.038 0.000 0.863 1516 T HN 0.365 nan 8.240 nan 0.000 0.422 1517 K N -0.419 120.026 120.400 0.074 0.000 2.152 1517 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 1517 K C 2.130 178.788 176.600 0.097 0.000 1.048 1517 K CA 1.123 57.451 56.287 0.068 0.000 0.933 1517 K CB -0.208 32.330 32.500 0.063 0.000 0.721 1517 K HN 0.426 nan 8.250 nan 0.000 0.447 1518 Y N 0.807 121.109 120.300 0.003 0.000 2.220 1518 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 1518 Y C 2.032 177.934 175.900 0.003 0.000 1.129 1518 Y CA 1.759 59.861 58.100 0.004 0.000 1.161 1518 Y CB -0.208 38.254 38.460 0.004 0.000 0.997 1518 Y HN -0.027 nan 8.280 nan 0.000 0.522 1519 T N -0.842 113.735 114.554 0.039 0.000 2.896 1519 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 1519 T C 1.212 175.871 174.700 -0.069 0.000 1.050 1519 T CA 1.296 63.370 62.100 -0.044 0.000 1.140 1519 T CB -0.294 68.601 68.868 0.044 0.000 0.877 1519 T HN 0.136 nan 8.240 nan 0.000 0.457 1520 S N 2.588 118.269 115.700 -0.032 0.000 3.864 1520 S HA 0.384 4.854 4.470 -0.000 0.000 0.202 1520 S C 0.148 174.718 174.600 -0.050 0.000 1.402 1520 S CA -0.513 57.669 58.200 -0.030 0.000 1.072 1520 S CB -0.747 62.449 63.200 -0.007 0.000 1.383 1520 S HN 0.652 nan 8.310 nan 0.000 0.458 1521 S N 0.000 115.646 115.700 -0.090 0.000 2.498 1521 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1521 S CA 0.000 58.142 58.200 -0.096 0.000 1.107 1521 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 1521 S HN 0.000 nan 8.310 nan 0.000 0.517