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 1m18_1_H DATA FIRST_RESID 1429 DATA SEQUENCE TRKESYAIYV YKVLKQVHPD TGISSKAMSI MNSFVNDVFE RIAGEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TSAK 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 0.000 174.690 174.700 -0.016 0.000 1.109 1429 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 1429 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 1430 R N 0.306 120.795 120.500 -0.019 0.000 2.168 1430 R HA -0.067 4.273 4.340 0.000 0.000 0.364 1430 R C -1.440 174.844 176.300 -0.027 0.000 1.103 1430 R CA 0.127 56.213 56.100 -0.023 0.000 0.832 1430 R CB -0.923 29.363 30.300 -0.022 0.000 2.561 1430 R HN 0.632 nan 8.270 nan 0.000 0.484 1431 K N 3.283 123.667 120.400 -0.028 0.000 2.367 1431 K HA 0.201 4.522 4.320 0.000 0.000 0.263 1431 K C -0.390 176.185 176.600 -0.042 0.000 1.000 1431 K CA -0.553 55.715 56.287 -0.031 0.000 0.891 1431 K CB 1.630 34.117 32.500 -0.022 0.000 1.117 1431 K HN 0.521 nan 8.250 nan 0.000 0.443 1432 E N 1.685 121.850 120.200 -0.058 0.000 2.331 1432 E HA 0.239 4.589 4.350 0.000 0.000 0.272 1432 E C -0.723 175.817 176.600 -0.101 0.000 1.036 1432 E CA -0.115 56.235 56.400 -0.083 0.000 0.864 1432 E CB 0.939 30.575 29.700 -0.108 0.000 1.035 1432 E HN 0.573 nan 8.360 nan 0.000 0.408 1433 S N 2.939 118.576 115.700 -0.104 0.000 2.615 1433 S HA 0.219 4.689 4.470 0.000 0.000 0.269 1433 S C -0.745 173.828 174.600 -0.045 0.000 1.161 1433 S CA -0.657 57.496 58.200 -0.078 0.000 0.817 1433 S CB 0.453 63.657 63.200 0.007 0.000 1.131 1433 S HN 0.551 nan 8.310 nan 0.000 0.467 1434 Y N 1.562 121.940 120.300 0.129 0.000 2.490 1434 Y HA 0.344 4.895 4.550 0.000 0.000 0.281 1434 Y C 2.348 178.376 175.900 0.213 0.000 1.174 1434 Y CA 0.468 58.722 58.100 0.256 0.000 1.295 1434 Y CB -0.562 38.005 38.460 0.178 0.000 1.062 1434 Y HN 0.828 nan 8.280 nan 0.000 0.522 1435 A N 1.345 124.290 122.820 0.208 0.000 1.884 1435 A HA -0.273 4.047 4.320 0.000 0.000 0.219 1435 A C 2.220 179.839 177.584 0.058 0.000 1.197 1435 A CA 2.420 54.531 52.037 0.124 0.000 0.637 1435 A CB -1.166 17.867 19.000 0.055 0.000 0.827 1435 A HN 0.633 nan 8.150 nan 0.000 0.450 1436 I N -3.868 116.621 120.570 -0.135 0.000 2.361 1436 I HA -0.244 3.926 4.170 0.000 0.000 0.251 1436 I C 2.243 178.247 176.117 -0.187 0.000 1.133 1436 I CA 1.799 62.954 61.300 -0.242 0.000 1.413 1436 I CB -0.659 37.076 38.000 -0.442 0.000 1.073 1436 I HN 0.342 nan 8.210 nan 0.000 0.424 1437 Y N 1.355 121.746 120.300 0.152 0.000 2.286 1437 Y HA 0.011 4.561 4.550 0.000 0.000 0.293 1437 Y C 2.710 178.702 175.900 0.153 0.000 1.124 1437 Y CA 0.907 59.100 58.100 0.155 0.000 1.178 1437 Y CB -1.011 37.557 38.460 0.180 0.000 1.010 1437 Y HN -0.061 nan 8.280 nan 0.000 0.536 1438 V N -0.775 119.321 119.914 0.303 0.000 2.343 1438 V HA -0.323 3.797 4.120 0.000 0.000 0.247 1438 V C 2.008 178.206 176.094 0.174 0.000 1.051 1438 V CA 1.921 64.351 62.300 0.216 0.000 1.036 1438 V CB -0.834 31.112 31.823 0.206 0.000 0.654 1438 V HN 0.426 nan 8.190 nan 0.000 0.451 1439 Y N 0.888 121.228 120.300 0.066 0.000 2.224 1439 Y HA -0.203 4.347 4.550 0.000 0.000 0.289 1439 Y C 2.501 178.426 175.900 0.042 0.000 1.146 1439 Y CA 1.720 59.843 58.100 0.039 0.000 1.182 1439 Y CB -0.069 38.395 38.460 0.007 0.000 0.983 1439 Y HN 0.167 nan 8.280 nan 0.000 0.524 1440 K N -0.865 119.661 120.400 0.210 0.000 2.057 1440 K HA -0.139 4.181 4.320 0.000 0.000 0.207 1440 K C 1.889 178.528 176.600 0.064 0.000 1.049 1440 K CA 1.634 58.007 56.287 0.143 0.000 0.931 1440 K CB -0.325 32.269 32.500 0.157 0.000 0.714 1440 K HN 0.172 nan 8.250 nan 0.000 0.440 1441 V N 1.682 121.640 119.914 0.072 0.000 2.427 1441 V HA -0.202 3.919 4.120 0.000 0.000 0.248 1441 V C 2.127 178.209 176.094 -0.020 0.000 1.051 1441 V CA 1.137 63.460 62.300 0.037 0.000 1.048 1441 V CB -0.406 31.454 31.823 0.062 0.000 0.666 1441 V HN 0.269 nan 8.190 nan 0.000 0.456 1442 L N 0.170 121.355 121.223 -0.063 0.000 2.127 1442 L HA -0.117 4.223 4.340 0.000 0.000 0.211 1442 L C 2.251 179.034 176.870 -0.146 0.000 1.089 1442 L CA 1.923 56.688 54.840 -0.125 0.000 0.757 1442 L CB -0.705 41.201 42.059 -0.255 0.000 0.899 1442 L HN 0.122 nan 8.230 nan 0.000 0.434 1443 K N -0.397 119.907 120.400 -0.160 0.000 2.167 1443 K HA -0.026 4.294 4.320 0.000 0.000 0.203 1443 K C 2.061 178.628 176.600 -0.055 0.000 1.052 1443 K CA 1.220 57.443 56.287 -0.106 0.000 0.956 1443 K CB -0.269 32.190 32.500 -0.068 0.000 0.735 1443 K HN 0.561 nan 8.250 nan 0.000 0.451 1444 Q N 0.229 120.003 119.800 -0.043 0.000 2.119 1444 Q HA -0.051 4.289 4.340 0.000 0.000 0.201 1444 Q C 2.066 178.016 176.000 -0.084 0.000 0.972 1444 Q CA 0.995 56.773 55.803 -0.041 0.000 0.847 1444 Q CB 0.032 28.757 28.738 -0.022 0.000 0.903 1444 Q HN -0.010 nan 8.270 nan 0.000 0.433 1445 V N -0.264 119.582 119.914 -0.114 0.000 2.379 1445 V HA -0.104 4.016 4.120 0.000 0.000 0.243 1445 V C 0.644 176.479 176.094 -0.431 0.000 1.035 1445 V CA 1.166 63.321 62.300 -0.240 0.000 1.035 1445 V CB -0.021 31.690 31.823 -0.187 0.000 0.673 1445 V HN 0.367 nan 8.190 nan 0.000 0.457 1446 H N -0.965 118.067 119.070 -0.063 0.000 2.607 1446 H HA 0.256 4.812 4.556 0.000 0.000 0.248 1446 H C -2.059 173.225 175.328 -0.072 0.000 1.355 1446 H CA -1.549 54.462 56.048 -0.060 0.000 1.524 1446 H CB 1.312 31.035 29.762 -0.064 0.000 1.563 1446 H HN 0.231 nan 8.280 nan 0.000 0.509 1447 P HA -0.143 nan 4.420 nan 0.000 0.218 1447 P C 0.726 178.032 177.300 0.011 0.000 1.146 1447 P CA 1.347 64.448 63.100 0.002 0.000 0.813 1447 P CB 0.479 32.181 31.700 0.003 0.000 0.778 1448 D N -2.422 117.996 120.400 0.031 0.000 2.395 1448 D HA 0.073 4.713 4.640 0.000 0.000 0.213 1448 D C 0.148 176.451 176.300 0.005 0.000 1.110 1448 D CA 0.472 54.484 54.000 0.020 0.000 0.835 1448 D CB 0.234 41.047 40.800 0.022 0.000 0.965 1448 D HN 0.137 nan 8.370 nan 0.000 0.505 1449 T N 0.359 114.911 114.554 -0.004 0.000 2.829 1449 T HA 0.555 4.905 4.350 0.000 0.000 0.282 1449 T C 0.534 175.199 174.700 -0.057 0.000 0.990 1449 T CA -0.566 61.509 62.100 -0.042 0.000 1.028 1449 T CB 2.270 71.086 68.868 -0.086 0.000 0.951 1449 T HN 0.006 nan 8.240 nan 0.000 0.460 1450 G N 1.000 109.784 108.800 -0.028 0.000 2.753 1450 G HA2 0.806 4.766 3.960 0.000 0.000 0.285 1450 G HA3 0.806 4.766 3.960 0.000 0.000 0.285 1450 G C -1.318 173.589 174.900 0.012 0.000 1.344 1450 G CA -0.678 44.431 45.100 0.015 0.000 1.050 1450 G HN 0.786 nan 8.290 nan 0.000 0.532 1451 I N -0.019 120.598 120.570 0.078 0.000 2.680 1451 I HA 0.378 4.548 4.170 0.000 0.000 0.291 1451 I C 0.297 176.461 176.117 0.078 0.000 1.244 1451 I CA -0.712 60.626 61.300 0.063 0.000 1.042 1451 I CB 2.048 40.087 38.000 0.065 0.000 1.277 1451 I HN 0.713 nan 8.210 nan 0.000 0.423 1452 S N 3.917 119.645 115.700 0.046 0.000 2.589 1452 S HA 0.139 4.609 4.470 0.000 0.000 0.265 1452 S C 1.280 175.906 174.600 0.044 0.000 1.342 1452 S CA 0.156 58.379 58.200 0.039 0.000 1.005 1452 S CB 1.469 64.683 63.200 0.022 0.000 0.909 1452 S HN 0.816 nan 8.310 nan 0.000 0.555 1453 S N 1.903 117.623 115.700 0.035 0.000 2.368 1453 S HA -0.167 4.304 4.470 0.000 0.000 0.225 1453 S C 1.619 176.240 174.600 0.034 0.000 1.030 1453 S CA 1.025 59.245 58.200 0.033 0.000 0.999 1453 S CB -0.691 62.521 63.200 0.020 0.000 0.844 1453 S HN 0.787 nan 8.310 nan 0.000 0.459 1454 K N 1.756 122.172 120.400 0.027 0.000 2.063 1454 K HA 0.025 4.345 4.320 0.000 0.000 0.208 1454 K C 2.574 179.193 176.600 0.031 0.000 1.048 1454 K CA 1.266 57.569 56.287 0.026 0.000 0.928 1454 K CB -0.589 31.922 32.500 0.018 0.000 0.713 1454 K HN 0.501 nan 8.250 nan 0.000 0.442 1455 A N 1.138 123.975 122.820 0.029 0.000 1.933 1455 A HA -0.188 4.132 4.320 0.000 0.000 0.218 1455 A C 2.097 179.710 177.584 0.047 0.000 1.175 1455 A CA 1.503 53.557 52.037 0.028 0.000 0.628 1455 A CB -0.386 18.625 19.000 0.019 0.000 0.814 1455 A HN 0.251 nan 8.150 nan 0.000 0.444 1456 M N -0.255 119.382 119.600 0.062 0.000 2.159 1456 M HA -0.051 4.429 4.480 0.000 0.000 0.263 1456 M C 2.190 178.542 176.300 0.088 0.000 1.063 1456 M CA 2.046 57.397 55.300 0.085 0.000 1.110 1456 M CB -0.680 31.975 32.600 0.092 0.000 1.374 1456 M HN 0.329 nan 8.290 nan 0.000 0.411 1457 S N -0.273 115.469 115.700 0.069 0.000 2.383 1457 S HA -0.059 4.411 4.470 0.000 0.000 0.227 1457 S C 1.884 176.533 174.600 0.081 0.000 1.026 1457 S CA 1.374 59.616 58.200 0.070 0.000 0.981 1457 S CB -0.435 62.796 63.200 0.050 0.000 0.818 1457 S HN 0.582 nan 8.310 nan 0.000 0.472 1458 I N 1.293 121.905 120.570 0.070 0.000 2.252 1458 I HA -0.175 3.995 4.170 0.000 0.000 0.245 1458 I C 2.401 178.587 176.117 0.115 0.000 1.102 1458 I CA 0.978 62.323 61.300 0.075 0.000 1.385 1458 I CB -0.223 37.802 38.000 0.042 0.000 1.064 1458 I HN 0.329 nan 8.210 nan 0.000 0.414 1459 M N -0.140 119.527 119.600 0.112 0.000 2.159 1459 M HA -0.207 4.273 4.480 0.000 0.000 0.263 1459 M C 2.049 178.479 176.300 0.216 0.000 1.063 1459 M CA 1.619 57.018 55.300 0.165 0.000 1.110 1459 M CB -1.692 30.986 32.600 0.129 0.000 1.374 1459 M HN 0.249 nan 8.290 nan 0.000 0.411 1460 N N 0.409 119.216 118.700 0.179 0.000 2.142 1460 N HA -0.085 4.655 4.740 0.000 0.000 0.186 1460 N C 1.599 177.211 175.510 0.171 0.000 1.023 1460 N CA 1.624 54.794 53.050 0.199 0.000 0.852 1460 N CB 0.007 38.603 38.487 0.183 0.000 0.998 1460 N HN 0.178 nan 8.380 nan 0.000 0.424 1461 S N -0.390 115.401 115.700 0.151 0.000 2.382 1461 S HA -0.102 4.369 4.470 0.000 0.000 0.228 1461 S C 1.546 176.233 174.600 0.145 0.000 1.027 1461 S CA 0.794 59.072 58.200 0.129 0.000 0.991 1461 S CB -0.500 62.770 63.200 0.116 0.000 0.823 1461 S HN 0.465 nan 8.310 nan 0.000 0.469 1462 F N 2.693 122.661 119.950 0.029 0.000 2.075 1462 F HA -0.140 4.387 4.527 0.000 0.000 0.297 1462 F C 2.154 177.949 175.800 -0.008 0.000 1.113 1462 F CA 1.155 59.162 58.000 0.011 0.000 1.218 1462 F CB -0.832 38.169 39.000 0.002 0.000 0.984 1462 F HN -0.028 nan 8.300 nan 0.000 0.472 1463 V N 1.146 120.938 119.914 -0.202 0.000 2.287 1463 V HA -0.349 3.771 4.120 0.000 0.000 0.248 1463 V C 2.354 178.296 176.094 -0.254 0.000 1.053 1463 V CA 2.223 64.275 62.300 -0.415 0.000 1.027 1463 V CB -0.945 30.535 31.823 -0.571 0.000 0.646 1463 V HN 0.393 nan 8.190 nan 0.000 0.447 1464 N N 0.135 118.803 118.700 -0.053 0.000 2.120 1464 N HA -0.191 4.549 4.740 0.000 0.000 0.188 1464 N C 1.723 177.261 175.510 0.046 0.000 1.024 1464 N CA 1.825 54.908 53.050 0.055 0.000 0.852 1464 N CB -0.452 38.086 38.487 0.087 0.000 1.003 1464 N HN 0.577 nan 8.380 nan 0.000 0.424 1465 D N 0.826 121.216 120.400 -0.018 0.000 2.084 1465 D HA -0.089 4.551 4.640 0.000 0.000 0.194 1465 D C 1.915 178.170 176.300 -0.075 0.000 0.990 1465 D CA 0.791 54.779 54.000 -0.020 0.000 0.826 1465 D CB -0.159 40.640 40.800 -0.002 0.000 0.971 1465 D HN -0.047 nan 8.370 nan 0.000 0.453 1466 V N 0.448 120.217 119.914 -0.243 0.000 2.490 1466 V HA -0.161 3.959 4.120 0.000 0.000 0.250 1466 V C 2.253 178.270 176.094 -0.129 0.000 1.061 1466 V CA 1.447 63.593 62.300 -0.256 0.000 1.064 1466 V CB -0.764 30.758 31.823 -0.502 0.000 0.670 1466 V HN 0.204 nan 8.190 nan 0.000 0.461 1467 F N 1.533 121.360 119.950 -0.205 0.000 2.102 1467 F HA -0.173 4.354 4.527 0.000 0.000 0.298 1467 F C 2.363 178.117 175.800 -0.076 0.000 1.105 1467 F CA 2.130 60.055 58.000 -0.125 0.000 1.239 1467 F CB -0.223 38.732 39.000 -0.074 0.000 0.991 1467 F HN 0.203 nan 8.300 nan 0.000 0.474 1468 E N 0.037 120.383 120.200 0.243 0.000 2.051 1468 E HA -0.226 4.124 4.350 0.000 0.000 0.192 1468 E C 2.311 178.903 176.600 -0.013 0.000 0.991 1468 E CA 1.462 57.948 56.400 0.144 0.000 0.799 1468 E CB -0.225 29.557 29.700 0.138 0.000 0.748 1468 E HN 0.454 nan 8.360 nan 0.000 0.449 1469 R N 0.498 120.978 120.500 -0.034 0.000 2.070 1469 R HA -0.118 4.222 4.340 0.000 0.000 0.233 1469 R C 2.495 178.736 176.300 -0.099 0.000 1.137 1469 R CA 1.276 57.343 56.100 -0.054 0.000 0.945 1469 R CB -0.475 29.797 30.300 -0.047 0.000 0.845 1469 R HN 0.194 nan 8.270 nan 0.000 0.430 1470 I N 0.808 121.287 120.570 -0.151 0.000 2.179 1470 I HA -0.281 3.889 4.170 0.000 0.000 0.242 1470 I C 2.676 178.660 176.117 -0.221 0.000 1.088 1470 I CA 1.397 62.587 61.300 -0.182 0.000 1.357 1470 I CB -0.445 37.425 38.000 -0.217 0.000 1.051 1470 I HN 0.222 nan 8.210 nan 0.000 0.409 1471 A N 0.784 123.405 122.820 -0.331 0.000 1.933 1471 A HA -0.126 4.194 4.320 0.000 0.000 0.218 1471 A C 2.415 179.903 177.584 -0.161 0.000 1.175 1471 A CA 1.859 53.707 52.037 -0.315 0.000 0.628 1471 A CB -1.396 17.320 19.000 -0.474 0.000 0.814 1471 A HN 0.483 nan 8.150 nan 0.000 0.444 1472 G N -0.414 108.318 108.800 -0.113 0.000 2.418 1472 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 1472 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 1472 G C 1.467 176.318 174.900 -0.081 0.000 1.158 1472 G CA 1.344 46.404 45.100 -0.066 0.000 0.771 1472 G HN 0.567 nan 8.290 nan 0.000 0.545 1473 E N 0.986 121.133 120.200 -0.089 0.000 2.077 1473 E HA 0.043 4.393 4.350 0.000 0.000 0.193 1473 E C 2.672 179.200 176.600 -0.120 0.000 0.989 1473 E CA 1.435 57.781 56.400 -0.090 0.000 0.800 1473 E CB -0.560 29.100 29.700 -0.068 0.000 0.746 1473 E HN 0.280 nan 8.360 nan 0.000 0.452 1474 A N -0.016 122.732 122.820 -0.121 0.000 1.902 1474 A HA -0.185 4.135 4.320 0.000 0.000 0.217 1474 A C 2.427 179.935 177.584 -0.127 0.000 1.181 1474 A CA 1.941 53.904 52.037 -0.123 0.000 0.623 1474 A CB -1.107 17.815 19.000 -0.130 0.000 0.818 1474 A HN 0.339 nan 8.150 nan 0.000 0.443 1475 S N -0.559 115.080 115.700 -0.103 0.000 2.359 1475 S HA -0.246 4.224 4.470 0.000 0.000 0.222 1475 S C 2.209 176.785 174.600 -0.041 0.000 1.038 1475 S CA 1.799 59.972 58.200 -0.045 0.000 1.051 1475 S CB -0.341 62.865 63.200 0.009 0.000 0.944 1475 S HN 0.616 nan 8.310 nan 0.000 0.433 1476 R N 0.230 120.630 120.500 -0.167 0.000 2.083 1476 R HA -0.037 4.303 4.340 0.000 0.000 0.237 1476 R C 2.463 178.285 176.300 -0.797 0.000 1.137 1476 R CA 1.776 57.585 56.100 -0.486 0.000 0.951 1476 R CB -0.616 29.377 30.300 -0.513 0.000 0.851 1476 R HN 0.416 nan 8.270 nan 0.000 0.434 1477 L N -0.031 120.911 121.223 -0.469 0.000 2.013 1477 L HA -0.258 4.082 4.340 0.000 0.000 0.212 1477 L C 2.637 179.402 176.870 -0.175 0.000 1.073 1477 L CA 1.485 56.159 54.840 -0.277 0.000 0.753 1477 L CB -0.550 41.438 42.059 -0.118 0.000 0.890 1477 L HN 0.321 nan 8.230 nan 0.000 0.432 1478 A N -1.110 121.604 122.820 -0.177 0.000 1.877 1478 A HA -0.249 4.071 4.320 0.000 0.000 0.216 1478 A C 2.128 179.608 177.584 -0.173 0.000 1.186 1478 A CA 1.550 53.485 52.037 -0.169 0.000 0.620 1478 A CB -0.839 18.030 19.000 -0.219 0.000 0.822 1478 A HN 0.451 nan 8.150 nan 0.000 0.443 1479 H N -1.808 117.186 119.070 -0.126 0.000 2.321 1479 H HA -0.157 4.399 4.556 0.000 0.000 0.300 1479 H C 2.071 177.449 175.328 0.085 0.000 1.087 1479 H CA 2.042 58.065 56.048 -0.043 0.000 1.319 1479 H CB -0.421 29.303 29.762 -0.062 0.000 1.379 1479 H HN 0.597 nan 8.280 nan 0.000 0.501 1480 Y N 1.205 121.571 120.300 0.110 0.000 2.207 1480 Y HA -0.139 4.411 4.550 0.000 0.000 0.287 1480 Y C 1.904 177.822 175.900 0.030 0.000 1.156 1480 Y CA 0.672 58.806 58.100 0.057 0.000 1.182 1480 Y CB -0.536 37.945 38.460 0.036 0.000 0.979 1480 Y HN 0.250 nan 8.280 nan 0.000 0.521 1481 N N 0.489 119.285 118.700 0.161 0.000 2.295 1481 N HA 0.004 4.744 4.740 0.000 0.000 0.221 1481 N C -0.133 175.399 175.510 0.038 0.000 1.129 1481 N CA 0.081 53.178 53.050 0.080 0.000 0.836 1481 N CB 0.022 38.538 38.487 0.049 0.000 1.040 1481 N HN 0.273 nan 8.380 nan 0.000 0.494 1482 K N 0.714 121.141 120.400 0.045 0.000 3.071 1482 K HA -0.199 4.122 4.320 0.000 0.000 0.262 1482 K C -0.383 176.202 176.600 -0.025 0.000 0.977 1482 K CA 0.718 57.015 56.287 0.017 0.000 0.721 1482 K CB -0.689 31.828 32.500 0.027 0.000 1.293 1482 K HN 0.205 nan 8.250 nan 0.000 0.475 1483 R N -0.189 120.272 120.500 -0.065 0.000 2.668 1483 R HA 0.258 4.598 4.340 0.000 0.000 0.279 1483 R C 1.212 177.433 176.300 -0.131 0.000 0.976 1483 R CA -0.190 55.863 56.100 -0.079 0.000 0.978 1483 R CB 1.531 31.787 30.300 -0.074 0.000 1.133 1483 R HN 0.241 nan 8.270 nan 0.000 0.484 1484 S N -1.472 114.167 115.700 -0.101 0.000 2.539 1484 S HA 0.121 4.591 4.470 0.000 0.000 0.221 1484 S C 0.264 174.805 174.600 -0.100 0.000 0.987 1484 S CA -0.266 57.867 58.200 -0.112 0.000 0.929 1484 S CB 0.462 63.622 63.200 -0.067 0.000 0.832 1484 S HN 0.475 nan 8.310 nan 0.000 0.492 1485 T N 2.405 116.906 114.554 -0.088 0.000 2.829 1485 T HA 0.580 4.930 4.350 0.000 0.000 0.280 1485 T C -0.639 174.013 174.700 -0.079 0.000 0.999 1485 T CA -0.450 61.608 62.100 -0.070 0.000 0.983 1485 T CB 1.612 70.452 68.868 -0.047 0.000 0.968 1485 T HN 0.189 nan 8.240 nan 0.000 0.446 1486 I N 3.893 124.418 120.570 -0.075 0.000 2.306 1486 I HA 0.293 4.463 4.170 0.000 0.000 0.288 1486 I C 1.019 177.098 176.117 -0.064 0.000 1.036 1486 I CA -0.305 60.948 61.300 -0.079 0.000 1.221 1486 I CB 0.894 38.843 38.000 -0.085 0.000 1.385 1486 I HN 0.748 nan 8.210 nan 0.000 0.472 1487 T N 0.676 115.195 114.554 -0.059 0.000 2.937 1487 T HA 0.224 4.574 4.350 0.000 0.000 0.283 1487 T C 1.282 175.949 174.700 -0.055 0.000 1.012 1487 T CA -0.171 61.900 62.100 -0.049 0.000 0.997 1487 T CB 1.544 70.390 68.868 -0.036 0.000 1.136 1487 T HN 0.521 nan 8.240 nan 0.000 0.551 1488 S N -0.019 115.652 115.700 -0.049 0.000 2.440 1488 S HA -0.198 4.272 4.470 0.000 0.000 0.238 1488 S C 2.008 176.580 174.600 -0.046 0.000 1.010 1488 S CA 0.995 59.163 58.200 -0.052 0.000 0.972 1488 S CB -0.718 62.456 63.200 -0.043 0.000 0.774 1488 S HN 0.813 nan 8.310 nan 0.000 0.501 1489 R N 1.507 121.984 120.500 -0.039 0.000 2.081 1489 R HA -0.042 4.298 4.340 0.000 0.000 0.235 1489 R C 1.976 178.250 176.300 -0.042 0.000 1.131 1489 R CA 1.657 57.737 56.100 -0.034 0.000 0.960 1489 R CB -0.378 29.906 30.300 -0.027 0.000 0.856 1489 R HN 0.376 nan 8.270 nan 0.000 0.436 1490 E N 0.156 120.324 120.200 -0.053 0.000 2.106 1490 E HA -0.084 4.266 4.350 0.000 0.000 0.192 1490 E C 1.730 178.285 176.600 -0.074 0.000 0.984 1490 E CA 0.927 57.288 56.400 -0.065 0.000 0.806 1490 E CB -0.070 29.582 29.700 -0.080 0.000 0.750 1490 E HN 0.288 nan 8.360 nan 0.000 0.458 1491 I N 0.813 121.334 120.570 -0.081 0.000 2.394 1491 I HA -0.225 3.945 4.170 0.000 0.000 0.251 1491 I C 2.353 178.425 176.117 -0.075 0.000 1.136 1491 I CA 1.273 62.516 61.300 -0.095 0.000 1.425 1491 I CB -0.904 37.034 38.000 -0.104 0.000 1.079 1491 I HN 0.254 nan 8.210 nan 0.000 0.425 1492 Q N 0.784 120.550 119.800 -0.057 0.000 2.020 1492 Q HA -0.161 4.179 4.340 0.000 0.000 0.198 1492 Q C 2.152 178.130 176.000 -0.036 0.000 0.974 1492 Q CA 2.385 58.163 55.803 -0.042 0.000 0.829 1492 Q CB 0.039 28.757 28.738 -0.033 0.000 0.894 1492 Q HN 0.373 nan 8.270 nan 0.000 0.433 1493 T N 0.863 115.397 114.554 -0.033 0.000 2.759 1493 T HA -0.152 4.198 4.350 0.000 0.000 0.269 1493 T C 1.789 176.472 174.700 -0.029 0.000 1.042 1493 T CA 1.201 63.287 62.100 -0.024 0.000 1.140 1493 T CB -0.437 68.420 68.868 -0.018 0.000 0.864 1493 T HN 0.475 nan 8.240 nan 0.000 0.455 1494 A N 0.939 123.731 122.820 -0.046 0.000 1.902 1494 A HA -0.058 4.262 4.320 0.000 0.000 0.217 1494 A C 2.591 180.148 177.584 -0.046 0.000 1.181 1494 A CA 1.346 53.351 52.037 -0.054 0.000 0.623 1494 A CB -1.016 17.933 19.000 -0.084 0.000 0.818 1494 A HN 0.364 nan 8.150 nan 0.000 0.443 1495 V N 0.046 119.931 119.914 -0.048 0.000 2.343 1495 V HA -0.263 3.857 4.120 0.000 0.000 0.247 1495 V C 2.623 178.706 176.094 -0.019 0.000 1.051 1495 V CA 2.214 64.492 62.300 -0.037 0.000 1.036 1495 V CB -0.775 31.027 31.823 -0.036 0.000 0.654 1495 V HN 0.533 nan 8.190 nan 0.000 0.451 1496 R N -0.539 119.951 120.500 -0.016 0.000 2.120 1496 R HA -0.068 4.272 4.340 0.000 0.000 0.234 1496 R C 2.203 178.502 176.300 -0.002 0.000 1.123 1496 R CA 1.180 57.276 56.100 -0.007 0.000 0.975 1496 R CB -0.317 29.978 30.300 -0.007 0.000 0.866 1496 R HN 0.436 nan 8.270 nan 0.000 0.446 1497 L N 0.027 121.248 121.223 -0.004 0.000 2.131 1497 L HA -0.096 4.244 4.340 0.000 0.000 0.206 1497 L C 1.990 178.862 176.870 0.003 0.000 1.087 1497 L CA 0.916 55.758 54.840 0.003 0.000 0.767 1497 L CB -0.074 41.988 42.059 0.005 0.000 0.917 1497 L HN 0.142 nan 8.230 nan 0.000 0.441 1498 L N -0.975 120.245 121.223 -0.005 0.000 2.354 1498 L HA 0.085 4.425 4.340 0.000 0.000 0.212 1498 L C 0.548 177.423 176.870 0.008 0.000 1.091 1498 L CA 0.164 55.003 54.840 -0.002 0.000 0.828 1498 L CB 0.136 42.185 42.059 -0.017 0.000 0.973 1498 L HN 0.071 nan 8.230 nan 0.000 0.461 1499 L N 0.378 121.607 121.223 0.010 0.000 2.307 1499 L HA 0.383 4.723 4.340 0.000 0.000 0.282 1499 L C -2.188 174.698 176.870 0.027 0.000 1.051 1499 L CA -2.091 52.763 54.840 0.024 0.000 0.804 1499 L CB 0.481 42.556 42.059 0.028 0.000 1.197 1499 L HN -0.227 nan 8.230 nan 0.000 0.431 1500 P HA 0.055 nan 4.420 nan 0.000 0.268 1500 P C 0.910 178.231 177.300 0.035 0.000 1.205 1500 P CA 0.075 63.193 63.100 0.030 0.000 0.771 1500 P CB 0.982 32.701 31.700 0.032 0.000 0.858 1501 G N 2.916 111.733 108.800 0.029 0.000 3.645 1501 G HA2 -0.428 3.533 3.960 0.000 0.000 0.296 1501 G HA3 -0.428 3.533 3.960 0.000 0.000 0.296 1501 G C 1.465 176.392 174.900 0.046 0.000 1.048 1501 G CA 1.509 46.627 45.100 0.030 0.000 0.970 1501 G HN 0.504 nan 8.290 nan 0.000 1.298 1502 E N -0.235 120.005 120.200 0.068 0.000 2.058 1502 E HA -0.034 4.316 4.350 0.000 0.000 0.194 1502 E C 2.659 179.384 176.600 0.209 0.000 0.997 1502 E CA 0.658 57.138 56.400 0.133 0.000 0.801 1502 E CB -0.494 29.288 29.700 0.138 0.000 0.746 1502 E HN 0.291 nan 8.360 nan 0.000 0.450 1503 L N 0.127 121.428 121.223 0.130 0.000 2.079 1503 L HA -0.132 4.208 4.340 0.000 0.000 0.210 1503 L C 2.134 179.071 176.870 0.111 0.000 1.081 1503 L CA 2.003 56.913 54.840 0.117 0.000 0.752 1503 L CB -1.314 40.788 42.059 0.072 0.000 0.896 1503 L HN 0.173 nan 8.230 nan 0.000 0.433 1504 A N -0.874 121.989 122.820 0.072 0.000 1.873 1504 A HA -0.260 4.060 4.320 0.000 0.000 0.215 1504 A C 2.429 180.029 177.584 0.026 0.000 1.186 1504 A CA 1.857 53.917 52.037 0.039 0.000 0.616 1504 A CB -0.487 18.525 19.000 0.020 0.000 0.823 1504 A HN 0.418 nan 8.150 nan 0.000 0.442 1505 K N -0.880 119.524 120.400 0.008 0.000 2.001 1505 K HA -0.254 4.066 4.320 0.000 0.000 0.214 1505 K C 2.003 178.533 176.600 -0.117 0.000 1.050 1505 K CA 1.919 58.155 56.287 -0.086 0.000 0.934 1505 K CB -0.449 31.951 32.500 -0.167 0.000 0.718 1505 K HN 0.687 nan 8.250 nan 0.000 0.443 1506 H N -0.416 118.655 119.070 0.002 0.000 2.387 1506 H HA -0.072 4.484 4.556 0.000 0.000 0.299 1506 H C 2.125 177.453 175.328 0.000 0.000 1.090 1506 H CA 1.306 57.355 56.048 0.002 0.000 1.332 1506 H CB -0.121 29.643 29.762 0.004 0.000 1.386 1506 H HN 0.434 nan 8.280 nan 0.000 0.516 1507 A N 0.843 123.736 122.820 0.121 0.000 1.877 1507 A HA -0.104 4.216 4.320 0.000 0.000 0.216 1507 A C 2.807 180.405 177.584 0.023 0.000 1.186 1507 A CA 1.469 53.542 52.037 0.059 0.000 0.620 1507 A CB -0.894 18.130 19.000 0.041 0.000 0.822 1507 A HN 0.210 nan 8.150 nan 0.000 0.443 1508 V N -0.510 119.408 119.914 0.008 0.000 2.427 1508 V HA -0.179 3.941 4.120 0.000 0.000 0.248 1508 V C 2.828 178.915 176.094 -0.012 0.000 1.051 1508 V CA 2.228 64.521 62.300 -0.011 0.000 1.048 1508 V CB -0.312 31.499 31.823 -0.020 0.000 0.666 1508 V HN 0.678 nan 8.190 nan 0.000 0.456 1509 S N -0.573 115.118 115.700 -0.015 0.000 2.356 1509 S HA -0.194 4.276 4.470 0.000 0.000 0.223 1509 S C 2.001 176.605 174.600 0.008 0.000 1.032 1509 S CA 1.498 59.689 58.200 -0.015 0.000 1.005 1509 S CB -0.221 62.957 63.200 -0.038 0.000 0.867 1509 S HN 0.630 nan 8.310 nan 0.000 0.449 1510 E N 0.542 120.758 120.200 0.026 0.000 2.110 1510 E HA -0.061 4.289 4.350 0.000 0.000 0.193 1510 E C 2.181 178.786 176.600 0.009 0.000 0.988 1510 E CA 1.112 57.527 56.400 0.026 0.000 0.804 1510 E CB -0.966 28.755 29.700 0.035 0.000 0.745 1510 E HN 0.637 nan 8.360 nan 0.000 0.458 1511 G N 0.663 109.463 108.800 -0.001 0.000 2.404 1511 G HA2 -0.216 3.744 3.960 0.000 0.000 0.215 1511 G HA3 -0.216 3.744 3.960 0.000 0.000 0.215 1511 G C 1.707 176.601 174.900 -0.010 0.000 1.174 1511 G CA 1.273 46.364 45.100 -0.015 0.000 0.780 1511 G HN 0.226 nan 8.290 nan 0.000 0.537 1512 T N 0.469 115.019 114.554 -0.006 0.000 2.746 1512 T HA -0.100 4.250 4.350 0.000 0.000 0.267 1512 T C 2.222 176.927 174.700 0.009 0.000 1.039 1512 T CA 1.600 63.700 62.100 -0.001 0.000 1.142 1512 T CB -0.134 68.731 68.868 -0.005 0.000 0.866 1512 T HN 0.452 nan 8.240 nan 0.000 0.444 1513 K N 1.234 121.641 120.400 0.011 0.000 2.057 1513 K HA -0.015 4.305 4.320 0.000 0.000 0.207 1513 K C 2.448 179.066 176.600 0.030 0.000 1.049 1513 K CA 1.280 57.579 56.287 0.020 0.000 0.931 1513 K CB -0.331 32.181 32.500 0.020 0.000 0.714 1513 K HN 0.266 nan 8.250 nan 0.000 0.440 1514 A N 0.562 123.396 122.820 0.023 0.000 1.930 1514 A HA -0.062 4.258 4.320 0.000 0.000 0.217 1514 A C 2.189 179.805 177.584 0.053 0.000 1.175 1514 A CA 1.453 53.508 52.037 0.030 0.000 0.627 1514 A CB -0.427 18.574 19.000 0.001 0.000 0.815 1514 A HN 0.184 nan 8.150 nan 0.000 0.443 1515 V N -0.504 119.431 119.914 0.036 0.000 2.453 1515 V HA -0.169 3.951 4.120 0.000 0.000 0.247 1515 V C 2.688 178.856 176.094 0.123 0.000 1.048 1515 V CA 2.302 64.643 62.300 0.068 0.000 1.049 1515 V CB -1.065 30.773 31.823 0.025 0.000 0.672 1515 V HN 0.582 nan 8.190 nan 0.000 0.457 1516 T N -0.579 114.021 114.554 0.076 0.000 2.701 1516 T HA -0.183 4.167 4.350 0.000 0.000 0.263 1516 T C 2.094 176.837 174.700 0.073 0.000 1.040 1516 T CA 1.251 63.389 62.100 0.062 0.000 1.147 1516 T CB -0.257 68.633 68.868 0.037 0.000 0.865 1516 T HN 0.180 nan 8.240 nan 0.000 0.426 1517 K N 0.428 120.873 120.400 0.076 0.000 2.113 1517 K HA -0.145 4.175 4.320 0.000 0.000 0.208 1517 K C 2.050 178.711 176.600 0.101 0.000 1.047 1517 K CA 1.522 57.853 56.287 0.074 0.000 0.928 1517 K CB -0.528 32.016 32.500 0.074 0.000 0.716 1517 K HN 0.549 nan 8.250 nan 0.000 0.446 1518 Y N 0.686 120.988 120.300 0.003 0.000 2.420 1518 Y HA -0.051 4.499 4.550 0.000 0.000 0.292 1518 Y C 1.905 177.807 175.900 0.002 0.000 1.119 1518 Y CA 1.380 59.482 58.100 0.003 0.000 1.229 1518 Y CB 0.054 38.516 38.460 0.003 0.000 1.026 1518 Y HN -0.053 nan 8.280 nan 0.000 0.554 1519 T N -0.550 114.054 114.554 0.083 0.000 3.085 1519 T HA 0.007 4.357 4.350 0.000 0.000 0.263 1519 T C 0.522 175.185 174.700 -0.061 0.000 1.127 1519 T CA 1.130 63.230 62.100 -0.000 0.000 1.103 1519 T CB -0.155 68.753 68.868 0.067 0.000 0.921 1519 T HN 0.080 nan 8.240 nan 0.000 0.510 1520 S N 1.637 117.307 115.700 -0.051 0.000 2.060 1520 S HA 0.658 5.128 4.470 0.000 0.000 0.156 1520 S C -0.359 174.205 174.600 -0.060 0.000 1.690 1520 S CA -0.625 57.546 58.200 -0.048 0.000 1.238 1520 S CB 0.797 63.986 63.200 -0.018 0.000 1.150 1520 S HN 0.370 nan 8.310 nan 0.000 0.437 1521 A N 2.872 125.631 122.820 -0.101 0.000 2.872 1521 A HA 0.528 4.848 4.320 0.000 0.000 0.305 1521 A C -0.013 177.510 177.584 -0.102 0.000 1.171 1521 A CA -1.079 50.903 52.037 -0.092 0.000 0.782 1521 A CB 0.345 19.283 19.000 -0.104 0.000 1.329 1521 A HN 0.524 nan 8.150 nan 0.000 0.432 1522 K N 0.000 120.359 120.400 -0.068 0.000 2.780 1522 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1522 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 1522 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 1522 K HN 0.000 nan 8.250 nan 0.000 0.543