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 1zla_1_H DATA FIRST_RESID 1430 DATA SEQUENCE RKESYAIYVY KVLKQVHPDT GISSKAMSIM NSFVNDVFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SAK 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 1430 R HA 0.000 nan 4.340 nan 0.000 0.208 1430 R C 0.000 176.287 176.300 -0.022 0.000 0.893 1430 R CA 0.000 56.088 56.100 -0.019 0.000 0.921 1430 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 1431 K N 2.097 122.482 120.400 -0.025 0.000 2.790 1431 K HA 0.204 4.524 4.320 0.000 0.000 0.253 1431 K C -1.242 175.336 176.600 -0.036 0.000 1.082 1431 K CA -0.287 55.983 56.287 -0.028 0.000 1.067 1431 K CB 1.512 34.001 32.500 -0.017 0.000 1.284 1431 K HN 0.575 nan 8.250 nan 0.000 0.529 1432 E N 0.864 121.030 120.200 -0.058 0.000 2.418 1432 E HA 0.203 4.553 4.350 0.000 0.000 0.261 1432 E C 0.169 176.713 176.600 -0.094 0.000 1.070 1432 E CA 0.237 56.587 56.400 -0.082 0.000 0.931 1432 E CB 0.837 30.459 29.700 -0.131 0.000 0.954 1432 E HN 0.542 nan 8.360 nan 0.000 0.439 1433 S N 0.947 116.592 115.700 -0.093 0.000 2.588 1433 S HA 0.223 4.694 4.470 0.000 0.000 0.269 1433 S C -0.746 173.840 174.600 -0.025 0.000 1.157 1433 S CA -0.763 57.409 58.200 -0.047 0.000 0.824 1433 S CB 0.305 63.532 63.200 0.045 0.000 1.126 1433 S HN 0.503 nan 8.310 nan 0.000 0.464 1434 Y N 1.391 121.773 120.300 0.137 0.000 2.471 1434 Y HA 0.358 4.908 4.550 0.000 0.000 0.286 1434 Y C 2.433 178.524 175.900 0.318 0.000 1.188 1434 Y CA 0.328 58.584 58.100 0.260 0.000 1.286 1434 Y CB -0.590 37.951 38.460 0.135 0.000 1.072 1434 Y HN 0.872 nan 8.280 nan 0.000 0.517 1435 A N 1.572 124.568 122.820 0.295 0.000 1.894 1435 A HA -0.318 4.003 4.320 0.000 0.000 0.220 1435 A C 2.217 179.896 177.584 0.159 0.000 1.237 1435 A CA 2.694 54.848 52.037 0.196 0.000 0.660 1435 A CB -1.242 17.822 19.000 0.107 0.000 0.835 1435 A HN 0.660 nan 8.150 nan 0.000 0.461 1436 I N -3.687 116.887 120.570 0.007 0.000 2.208 1436 I HA -0.280 3.891 4.170 0.000 0.000 0.245 1436 I C 2.362 178.408 176.117 -0.118 0.000 1.097 1436 I CA 2.096 63.307 61.300 -0.148 0.000 1.363 1436 I CB -0.776 36.980 38.000 -0.406 0.000 1.051 1436 I HN 0.376 nan 8.210 nan 0.000 0.413 1437 Y N 1.459 121.848 120.300 0.149 0.000 2.242 1437 Y HA -0.050 4.500 4.550 0.000 0.000 0.291 1437 Y C 2.714 178.703 175.900 0.148 0.000 1.137 1437 Y CA 1.182 59.371 58.100 0.149 0.000 1.181 1437 Y CB -1.116 37.447 38.460 0.172 0.000 0.989 1437 Y HN -0.026 nan 8.280 nan 0.000 0.527 1438 V N -0.653 119.454 119.914 0.323 0.000 2.295 1438 V HA -0.342 3.778 4.120 0.000 0.000 0.246 1438 V C 2.033 178.215 176.094 0.145 0.000 1.049 1438 V CA 2.057 64.486 62.300 0.215 0.000 1.024 1438 V CB -0.933 31.015 31.823 0.208 0.000 0.648 1438 V HN 0.418 nan 8.190 nan 0.000 0.447 1439 Y N 1.015 121.355 120.300 0.067 0.000 2.145 1439 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 1439 Y C 2.592 178.507 175.900 0.026 0.000 1.145 1439 Y CA 1.917 60.036 58.100 0.032 0.000 1.148 1439 Y CB -0.151 38.311 38.460 0.003 0.000 0.981 1439 Y HN 0.138 nan 8.280 nan 0.000 0.507 1440 K N -0.818 119.683 120.400 0.169 0.000 2.103 1440 K HA -0.166 4.154 4.320 0.000 0.000 0.207 1440 K C 1.884 178.500 176.600 0.027 0.000 1.048 1440 K CA 1.628 57.975 56.287 0.101 0.000 0.930 1440 K CB -0.360 32.198 32.500 0.096 0.000 0.716 1440 K HN 0.216 nan 8.250 nan 0.000 0.444 1441 V N 1.460 121.396 119.914 0.037 0.000 2.548 1441 V HA -0.191 3.929 4.120 0.000 0.000 0.249 1441 V C 2.093 178.155 176.094 -0.053 0.000 1.055 1441 V CA 1.000 63.307 62.300 0.011 0.000 1.065 1441 V CB -0.352 31.499 31.823 0.046 0.000 0.681 1441 V HN 0.244 nan 8.190 nan 0.000 0.462 1442 L N 0.576 121.731 121.223 -0.113 0.000 1.989 1442 L HA -0.138 4.202 4.340 0.000 0.000 0.211 1442 L C 2.350 179.118 176.870 -0.170 0.000 1.071 1442 L CA 2.010 56.748 54.840 -0.170 0.000 0.749 1442 L CB -0.903 40.960 42.059 -0.327 0.000 0.890 1442 L HN 0.130 nan 8.230 nan 0.000 0.431 1443 K N -0.226 120.041 120.400 -0.222 0.000 2.280 1443 K HA -0.135 4.185 4.320 0.000 0.000 0.202 1443 K C 2.091 178.645 176.600 -0.076 0.000 1.047 1443 K CA 1.085 57.292 56.287 -0.134 0.000 0.942 1443 K CB -0.323 32.124 32.500 -0.089 0.000 0.739 1443 K HN 0.605 nan 8.250 nan 0.000 0.457 1444 Q N -0.080 119.677 119.800 -0.072 0.000 2.230 1444 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 1444 Q C 1.831 177.767 176.000 -0.106 0.000 0.963 1444 Q CA 0.840 56.606 55.803 -0.062 0.000 0.866 1444 Q CB 0.345 29.059 28.738 -0.039 0.000 0.931 1444 Q HN 0.047 nan 8.270 nan 0.000 0.452 1445 V N -0.984 118.840 119.914 -0.151 0.000 2.581 1445 V HA -0.013 4.107 4.120 0.000 0.000 0.240 1445 V C 0.467 176.267 176.094 -0.491 0.000 1.054 1445 V CA 0.781 62.901 62.300 -0.301 0.000 1.076 1445 V CB 0.237 31.884 31.823 -0.293 0.000 0.748 1445 V HN 0.262 nan 8.190 nan 0.000 0.474 1446 H N -0.195 118.833 119.070 -0.070 0.000 2.569 1446 H HA 0.288 4.844 4.556 0.001 0.000 0.247 1446 H C -2.088 173.196 175.328 -0.073 0.000 1.346 1446 H CA -1.762 54.247 56.048 -0.064 0.000 1.502 1446 H CB 1.263 30.984 29.762 -0.068 0.000 1.512 1446 H HN 0.219 nan 8.280 nan 0.000 0.502 1447 P HA -0.123 nan 4.420 nan 0.000 0.220 1447 P C 0.770 178.080 177.300 0.017 0.000 1.144 1447 P CA 1.274 64.374 63.100 -0.000 0.000 0.800 1447 P CB 0.511 32.210 31.700 -0.001 0.000 0.772 1448 D N -2.474 117.948 120.400 0.035 0.000 2.398 1448 D HA 0.068 4.709 4.640 0.000 0.000 0.210 1448 D C 0.109 176.419 176.300 0.017 0.000 1.094 1448 D CA 0.503 54.520 54.000 0.028 0.000 0.839 1448 D CB 0.265 41.080 40.800 0.026 0.000 0.963 1448 D HN 0.133 nan 8.370 nan 0.000 0.506 1449 T N 0.381 114.943 114.554 0.012 0.000 2.799 1449 T HA 0.539 4.889 4.350 0.000 0.000 0.286 1449 T C 0.643 175.326 174.700 -0.027 0.000 0.973 1449 T CA -0.606 61.482 62.100 -0.020 0.000 1.035 1449 T CB 2.239 71.074 68.868 -0.055 0.000 0.932 1449 T HN -0.025 nan 8.240 nan 0.000 0.469 1450 G N 1.040 109.839 108.800 -0.001 0.000 2.583 1450 G HA2 0.726 4.687 3.960 0.000 0.000 0.280 1450 G HA3 0.726 4.687 3.960 0.000 0.000 0.280 1450 G C -1.141 173.776 174.900 0.028 0.000 1.376 1450 G CA -0.551 44.577 45.100 0.046 0.000 1.043 1450 G HN 0.708 nan 8.290 nan 0.000 0.538 1451 I N -0.407 120.213 120.570 0.083 0.000 2.685 1451 I HA 0.372 4.542 4.170 0.000 0.000 0.289 1451 I C 0.220 176.383 176.117 0.076 0.000 1.292 1451 I CA -0.433 60.904 61.300 0.063 0.000 1.050 1451 I CB 1.813 39.855 38.000 0.070 0.000 1.301 1451 I HN 0.694 nan 8.210 nan 0.000 0.425 1452 S N 4.196 119.923 115.700 0.045 0.000 2.584 1452 S HA 0.210 4.680 4.470 0.000 0.000 0.270 1452 S C 1.373 176.001 174.600 0.047 0.000 1.346 1452 S CA 0.304 58.528 58.200 0.040 0.000 1.018 1452 S CB 1.197 64.411 63.200 0.024 0.000 0.899 1452 S HN 1.028 nan 8.310 nan 0.000 0.542 1453 S N 2.013 117.737 115.700 0.039 0.000 2.356 1453 S HA -0.202 4.268 4.470 0.000 0.000 0.223 1453 S C 1.775 176.399 174.600 0.040 0.000 1.032 1453 S CA 1.274 59.498 58.200 0.040 0.000 1.005 1453 S CB -0.790 62.425 63.200 0.026 0.000 0.867 1453 S HN 0.823 nan 8.310 nan 0.000 0.449 1454 K N 1.413 121.832 120.400 0.031 0.000 2.074 1454 K HA -0.066 4.254 4.320 0.000 0.000 0.209 1454 K C 2.371 178.991 176.600 0.034 0.000 1.048 1454 K CA 1.334 57.639 56.287 0.029 0.000 0.926 1454 K CB -0.649 31.864 32.500 0.021 0.000 0.713 1454 K HN 0.526 nan 8.250 nan 0.000 0.444 1455 A N 0.582 123.421 122.820 0.032 0.000 1.902 1455 A HA -0.194 4.126 4.320 0.000 0.000 0.217 1455 A C 2.035 179.648 177.584 0.047 0.000 1.181 1455 A CA 1.643 53.698 52.037 0.030 0.000 0.623 1455 A CB -0.482 18.530 19.000 0.020 0.000 0.818 1455 A HN 0.368 nan 8.150 nan 0.000 0.443 1456 M N 0.179 119.818 119.600 0.064 0.000 2.108 1456 M HA -0.102 4.378 4.480 0.000 0.000 0.261 1456 M C 2.259 178.614 176.300 0.092 0.000 1.066 1456 M CA 2.162 57.515 55.300 0.089 0.000 1.107 1456 M CB -0.833 31.826 32.600 0.099 0.000 1.356 1456 M HN 0.396 nan 8.290 nan 0.000 0.406 1457 S N -0.389 115.355 115.700 0.074 0.000 2.400 1457 S HA -0.100 4.370 4.470 0.000 0.000 0.232 1457 S C 1.905 176.555 174.600 0.083 0.000 1.025 1457 S CA 1.474 59.718 58.200 0.074 0.000 0.993 1457 S CB -0.509 62.724 63.200 0.054 0.000 0.808 1457 S HN 0.598 nan 8.310 nan 0.000 0.478 1458 I N 0.897 121.512 120.570 0.074 0.000 2.353 1458 I HA -0.101 4.070 4.170 0.000 0.000 0.248 1458 I C 2.387 178.577 176.117 0.122 0.000 1.119 1458 I CA 0.797 62.146 61.300 0.082 0.000 1.417 1458 I CB -0.224 37.806 38.000 0.050 0.000 1.078 1458 I HN 0.331 nan 8.210 nan 0.000 0.421 1459 M N 0.072 119.739 119.600 0.111 0.000 2.229 1459 M HA -0.168 4.313 4.480 0.000 0.000 0.264 1459 M C 1.980 178.409 176.300 0.215 0.000 1.063 1459 M CA 1.526 56.916 55.300 0.151 0.000 1.114 1459 M CB -1.525 31.137 32.600 0.103 0.000 1.387 1459 M HN 0.244 nan 8.290 nan 0.000 0.420 1460 N N 0.356 119.164 118.700 0.180 0.000 2.216 1460 N HA -0.068 4.672 4.740 0.000 0.000 0.183 1460 N C 1.562 177.166 175.510 0.157 0.000 1.017 1460 N CA 1.540 54.710 53.050 0.199 0.000 0.861 1460 N CB 0.060 38.662 38.487 0.191 0.000 0.986 1460 N HN 0.135 nan 8.380 nan 0.000 0.428 1461 S N -0.438 115.346 115.700 0.140 0.000 2.399 1461 S HA -0.076 4.394 4.470 0.000 0.000 0.231 1461 S C 1.526 176.189 174.600 0.105 0.000 1.022 1461 S CA 0.694 58.959 58.200 0.107 0.000 0.983 1461 S CB -0.478 62.782 63.200 0.099 0.000 0.803 1461 S HN 0.472 nan 8.310 nan 0.000 0.480 1462 F N 2.593 122.549 119.950 0.011 0.000 2.075 1462 F HA -0.129 4.399 4.527 0.000 0.000 0.297 1462 F C 2.105 177.881 175.800 -0.040 0.000 1.113 1462 F CA 1.146 59.141 58.000 -0.009 0.000 1.218 1462 F CB -0.634 38.359 39.000 -0.011 0.000 0.984 1462 F HN -0.034 nan 8.300 nan 0.000 0.472 1463 V N 1.096 120.940 119.914 -0.117 0.000 2.295 1463 V HA -0.330 3.790 4.120 0.000 0.000 0.246 1463 V C 2.296 178.200 176.094 -0.316 0.000 1.049 1463 V CA 2.172 64.251 62.300 -0.368 0.000 1.024 1463 V CB -0.969 30.524 31.823 -0.551 0.000 0.648 1463 V HN 0.384 nan 8.190 nan 0.000 0.447 1464 N N 0.177 118.800 118.700 -0.128 0.000 2.104 1464 N HA -0.195 4.545 4.740 0.000 0.000 0.190 1464 N C 1.688 177.195 175.510 -0.005 0.000 1.024 1464 N CA 1.779 54.828 53.050 -0.001 0.000 0.853 1464 N CB -0.461 38.064 38.487 0.064 0.000 1.008 1464 N HN 0.571 nan 8.380 nan 0.000 0.424 1465 D N 1.066 121.414 120.400 -0.087 0.000 2.106 1465 D HA -0.106 4.534 4.640 0.000 0.000 0.194 1465 D C 2.040 178.254 176.300 -0.144 0.000 0.988 1465 D CA 1.068 55.008 54.000 -0.100 0.000 0.845 1465 D CB -0.366 40.357 40.800 -0.128 0.000 0.990 1465 D HN -0.068 nan 8.370 nan 0.000 0.448 1466 V N 0.814 120.532 119.914 -0.327 0.000 2.278 1466 V HA -0.274 3.846 4.120 0.000 0.000 0.251 1466 V C 2.468 178.460 176.094 -0.170 0.000 1.062 1466 V CA 2.097 64.213 62.300 -0.307 0.000 1.038 1466 V CB -0.938 30.594 31.823 -0.485 0.000 0.646 1466 V HN 0.240 nan 8.190 nan 0.000 0.447 1467 F N 1.064 120.863 119.950 -0.251 0.000 2.043 1467 F HA -0.310 4.217 4.527 0.000 0.000 0.297 1467 F C 2.477 178.208 175.800 -0.116 0.000 1.118 1467 F CA 2.572 60.474 58.000 -0.164 0.000 1.202 1467 F CB -0.351 38.576 39.000 -0.122 0.000 0.965 1467 F HN 0.159 nan 8.300 nan 0.000 0.482 1468 E N -0.248 120.062 120.200 0.182 0.000 2.070 1468 E HA -0.263 4.087 4.350 0.000 0.000 0.197 1468 E C 2.324 178.878 176.600 -0.077 0.000 1.004 1468 E CA 1.856 58.306 56.400 0.084 0.000 0.805 1468 E CB -0.125 29.632 29.700 0.096 0.000 0.744 1468 E HN 0.425 nan 8.360 nan 0.000 0.451 1469 R N 0.120 120.563 120.500 -0.095 0.000 2.070 1469 R HA -0.136 4.204 4.340 0.000 0.000 0.233 1469 R C 2.376 178.584 176.300 -0.153 0.000 1.137 1469 R CA 1.223 57.258 56.100 -0.108 0.000 0.945 1469 R CB -0.361 29.880 30.300 -0.098 0.000 0.845 1469 R HN 0.214 nan 8.270 nan 0.000 0.430 1470 I N 1.040 121.486 120.570 -0.206 0.000 2.142 1470 I HA -0.231 3.939 4.170 0.000 0.000 0.240 1470 I C 2.649 178.594 176.117 -0.286 0.000 1.078 1470 I CA 1.476 62.635 61.300 -0.234 0.000 1.343 1470 I CB -1.427 36.416 38.000 -0.262 0.000 1.046 1470 I HN 0.171 nan 8.210 nan 0.000 0.405 1471 A N 1.145 123.713 122.820 -0.421 0.000 1.917 1471 A HA -0.162 4.158 4.320 0.000 0.000 0.219 1471 A C 2.515 179.953 177.584 -0.243 0.000 1.182 1471 A CA 2.149 53.947 52.037 -0.399 0.000 0.633 1471 A CB -1.420 17.270 19.000 -0.516 0.000 0.819 1471 A HN 0.456 nan 8.150 nan 0.000 0.448 1472 G N -0.586 108.099 108.800 -0.192 0.000 2.459 1472 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 1472 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 1472 G C 1.479 176.267 174.900 -0.186 0.000 1.183 1472 G CA 1.412 46.416 45.100 -0.159 0.000 0.776 1472 G HN 0.547 nan 8.290 nan 0.000 0.552 1473 E N 1.060 121.163 120.200 -0.162 0.000 2.051 1473 E HA -0.011 4.339 4.350 0.000 0.000 0.192 1473 E C 2.734 179.223 176.600 -0.186 0.000 0.991 1473 E CA 1.492 57.803 56.400 -0.149 0.000 0.799 1473 E CB -0.718 28.919 29.700 -0.105 0.000 0.748 1473 E HN 0.285 nan 8.360 nan 0.000 0.449 1474 A N 0.197 122.905 122.820 -0.187 0.000 1.869 1474 A HA -0.293 4.027 4.320 0.000 0.000 0.218 1474 A C 2.486 179.933 177.584 -0.227 0.000 1.203 1474 A CA 2.713 54.641 52.037 -0.181 0.000 0.638 1474 A CB -1.494 17.395 19.000 -0.185 0.000 0.831 1474 A HN 0.378 nan 8.150 nan 0.000 0.450 1475 S N -0.790 114.746 115.700 -0.274 0.000 2.369 1475 S HA -0.299 4.171 4.470 0.000 0.000 0.225 1475 S C 2.181 176.412 174.600 -0.615 0.000 1.043 1475 S CA 2.050 60.004 58.200 -0.410 0.000 1.074 1475 S CB -0.391 62.575 63.200 -0.389 0.000 0.962 1475 S HN 0.592 nan 8.310 nan 0.000 0.433 1476 R N 0.231 120.394 120.500 -0.561 0.000 2.097 1476 R HA -0.069 4.271 4.340 0.000 0.000 0.236 1476 R C 2.487 178.272 176.300 -0.858 0.000 1.135 1476 R CA 1.996 57.627 56.100 -0.782 0.000 0.934 1476 R CB -0.806 29.092 30.300 -0.670 0.000 0.846 1476 R HN 0.423 nan 8.270 nan 0.000 0.431 1477 L N -0.006 120.930 121.223 -0.477 0.000 2.010 1477 L HA -0.344 3.997 4.340 0.000 0.000 0.219 1477 L C 2.631 179.436 176.870 -0.107 0.000 1.077 1477 L CA 1.763 56.495 54.840 -0.180 0.000 0.773 1477 L CB -0.622 41.395 42.059 -0.071 0.000 0.892 1477 L HN 0.388 nan 8.230 nan 0.000 0.436 1478 A N -1.250 121.498 122.820 -0.120 0.000 1.908 1478 A HA -0.264 4.056 4.320 0.000 0.000 0.218 1478 A C 2.004 179.641 177.584 0.088 0.000 1.181 1478 A CA 1.877 53.909 52.037 -0.008 0.000 0.627 1478 A CB -1.045 17.954 19.000 -0.002 0.000 0.818 1478 A HN 0.574 nan 8.150 nan 0.000 0.445 1479 H N -2.612 116.369 119.070 -0.148 0.000 2.321 1479 H HA -0.177 4.379 4.556 0.000 0.000 0.300 1479 H C 2.083 177.425 175.328 0.024 0.000 1.087 1479 H CA 1.481 57.471 56.048 -0.096 0.000 1.319 1479 H CB -0.185 29.484 29.762 -0.154 0.000 1.379 1479 H HN 0.581 nan 8.280 nan 0.000 0.501 1480 Y N 1.236 121.609 120.300 0.120 0.000 2.114 1480 Y HA -0.197 4.353 4.550 0.000 0.000 0.282 1480 Y C 1.979 177.903 175.900 0.040 0.000 1.165 1480 Y CA 0.894 59.029 58.100 0.058 0.000 1.148 1480 Y CB -0.572 37.906 38.460 0.030 0.000 0.972 1480 Y HN 0.268 nan 8.280 nan 0.000 0.504 1481 N N 0.754 119.576 118.700 0.204 0.000 2.362 1481 N HA -0.019 4.721 4.740 0.000 0.000 0.211 1481 N C -0.321 175.234 175.510 0.076 0.000 1.170 1481 N CA 0.186 53.304 53.050 0.114 0.000 0.828 1481 N CB -0.137 38.402 38.487 0.087 0.000 1.034 1481 N HN 0.312 nan 8.380 nan 0.000 0.475 1482 K N 0.832 121.278 120.400 0.077 0.000 3.451 1482 K HA -0.187 4.133 4.320 0.000 0.000 0.273 1482 K C -0.607 176.011 176.600 0.030 0.000 0.944 1482 K CA 0.632 56.941 56.287 0.038 0.000 0.734 1482 K CB -0.670 31.845 32.500 0.026 0.000 1.437 1482 K HN 0.165 nan 8.250 nan 0.000 0.454 1483 R N -0.268 120.258 120.500 0.043 0.000 2.599 1483 R HA 0.257 4.597 4.340 0.000 0.000 0.295 1483 R C 0.678 177.004 176.300 0.042 0.000 0.963 1483 R CA -0.641 55.480 56.100 0.036 0.000 0.883 1483 R CB 1.752 32.072 30.300 0.035 0.000 1.171 1483 R HN 0.035 nan 8.270 nan 0.000 0.450 1484 S N 0.235 115.950 115.700 0.025 0.000 2.446 1484 S HA 0.011 4.481 4.470 0.000 0.000 0.225 1484 S C 0.509 175.126 174.600 0.028 0.000 1.016 1484 S CA 0.679 58.893 58.200 0.024 0.000 0.943 1484 S CB 0.368 63.574 63.200 0.010 0.000 0.786 1484 S HN 0.559 nan 8.310 nan 0.000 0.508 1485 T N 1.784 116.350 114.554 0.020 0.000 2.824 1485 T HA 0.543 4.893 4.350 0.000 0.000 0.280 1485 T C 1.044 175.744 174.700 -0.000 0.000 0.995 1485 T CA -0.533 61.573 62.100 0.011 0.000 1.009 1485 T CB 1.702 70.575 68.868 0.007 0.000 0.955 1485 T HN -0.033 nan 8.240 nan 0.000 0.452 1486 I N 1.135 121.697 120.570 -0.013 0.000 2.716 1486 I HA 0.090 4.260 4.170 0.000 0.000 0.222 1486 I C 1.053 177.151 176.117 -0.032 0.000 1.055 1486 I CA 0.495 61.773 61.300 -0.036 0.000 1.397 1486 I CB -0.079 37.885 38.000 -0.060 0.000 1.230 1486 I HN 0.850 nan 8.210 nan 0.000 0.412 1487 T N 0.362 114.895 114.554 -0.036 0.000 2.760 1487 T HA -0.142 4.209 4.350 0.000 0.000 0.485 1487 T C 0.854 175.534 174.700 -0.034 0.000 0.803 1487 T CA 0.590 62.673 62.100 -0.028 0.000 2.566 1487 T CB -1.156 67.704 68.868 -0.014 0.000 1.736 1487 T HN 0.892 nan 8.240 nan 0.000 0.624 1488 S N 3.051 118.725 115.700 -0.042 0.000 2.569 1488 S HA -0.432 4.038 4.470 0.000 0.000 0.331 1488 S C 1.625 176.205 174.600 -0.035 0.000 1.248 1488 S CA 2.546 60.721 58.200 -0.043 0.000 1.168 1488 S CB -0.840 62.340 63.200 -0.033 0.000 0.595 1488 S HN 1.148 nan 8.310 nan 0.000 0.517 1489 R N 0.910 121.393 120.500 -0.028 0.000 2.062 1489 R HA 0.024 4.364 4.340 0.000 0.000 0.226 1489 R C 2.244 178.525 176.300 -0.032 0.000 1.125 1489 R CA 1.383 57.470 56.100 -0.022 0.000 0.966 1489 R CB -0.225 30.067 30.300 -0.013 0.000 0.861 1489 R HN 0.456 nan 8.270 nan 0.000 0.433 1490 E N 0.682 120.857 120.200 -0.042 0.000 2.031 1490 E HA -0.160 4.190 4.350 0.000 0.000 0.193 1490 E C 1.816 178.371 176.600 -0.074 0.000 0.994 1490 E CA 1.305 57.670 56.400 -0.058 0.000 0.800 1490 E CB -0.293 29.364 29.700 -0.072 0.000 0.752 1490 E HN 0.262 nan 8.360 nan 0.000 0.447 1491 I N 1.118 121.637 120.570 -0.085 0.000 2.185 1491 I HA -0.329 3.842 4.170 0.000 0.000 0.246 1491 I C 2.500 178.570 176.117 -0.079 0.000 1.088 1491 I CA 1.538 62.777 61.300 -0.102 0.000 1.347 1491 I CB -0.481 37.457 38.000 -0.103 0.000 1.041 1491 I HN 0.168 nan 8.210 nan 0.000 0.415 1492 Q N -0.041 119.725 119.800 -0.056 0.000 1.990 1492 Q HA -0.193 4.148 4.340 0.000 0.000 0.200 1492 Q C 2.213 178.191 176.000 -0.037 0.000 0.980 1492 Q CA 2.299 58.077 55.803 -0.042 0.000 0.832 1492 Q CB -0.121 28.599 28.738 -0.030 0.000 0.897 1492 Q HN 0.477 nan 8.270 nan 0.000 0.427 1493 T N 0.803 115.337 114.554 -0.033 0.000 2.803 1493 T HA -0.165 4.185 4.350 0.000 0.000 0.269 1493 T C 1.724 176.405 174.700 -0.032 0.000 1.052 1493 T CA 1.170 63.255 62.100 -0.025 0.000 1.136 1493 T CB -0.350 68.509 68.868 -0.016 0.000 0.864 1493 T HN 0.455 nan 8.240 nan 0.000 0.467 1494 A N 0.770 123.558 122.820 -0.052 0.000 1.969 1494 A HA -0.010 4.310 4.320 0.000 0.000 0.218 1494 A C 2.564 180.112 177.584 -0.060 0.000 1.169 1494 A CA 1.109 53.107 52.037 -0.066 0.000 0.635 1494 A CB -0.821 18.118 19.000 -0.103 0.000 0.810 1494 A HN 0.374 nan 8.150 nan 0.000 0.445 1495 V N 0.053 119.933 119.914 -0.056 0.000 2.307 1495 V HA -0.228 3.892 4.120 0.000 0.000 0.245 1495 V C 2.627 178.704 176.094 -0.028 0.000 1.045 1495 V CA 1.997 64.270 62.300 -0.045 0.000 1.024 1495 V CB -0.758 31.042 31.823 -0.039 0.000 0.651 1495 V HN 0.507 nan 8.190 nan 0.000 0.449 1496 R N -0.308 120.178 120.500 -0.023 0.000 2.091 1496 R HA -0.140 4.201 4.340 0.000 0.000 0.238 1496 R C 2.252 178.546 176.300 -0.012 0.000 1.136 1496 R CA 1.475 57.566 56.100 -0.015 0.000 0.959 1496 R CB -0.519 29.773 30.300 -0.013 0.000 0.856 1496 R HN 0.433 nan 8.270 nan 0.000 0.437 1497 L N 0.299 121.513 121.223 -0.015 0.000 2.156 1497 L HA -0.134 4.207 4.340 0.000 0.000 0.208 1497 L C 2.246 179.108 176.870 -0.013 0.000 1.095 1497 L CA 0.988 55.822 54.840 -0.010 0.000 0.770 1497 L CB -0.164 41.891 42.059 -0.007 0.000 0.914 1497 L HN 0.187 nan 8.230 nan 0.000 0.439 1498 L N -1.045 120.164 121.223 -0.022 0.000 2.253 1498 L HA 0.082 4.422 4.340 0.000 0.000 0.205 1498 L C 0.744 177.608 176.870 -0.010 0.000 1.078 1498 L CA 0.045 54.872 54.840 -0.023 0.000 0.805 1498 L CB 0.183 42.215 42.059 -0.044 0.000 0.963 1498 L HN 0.087 nan 8.230 nan 0.000 0.459 1499 L N 0.791 122.010 121.223 -0.006 0.000 2.326 1499 L HA 0.322 4.663 4.340 0.000 0.000 0.278 1499 L C -2.123 174.756 176.870 0.016 0.000 1.092 1499 L CA -1.958 52.889 54.840 0.010 0.000 0.810 1499 L CB 0.428 42.496 42.059 0.016 0.000 1.153 1499 L HN -0.191 nan 8.230 nan 0.000 0.439 1500 P HA 0.060 nan 4.420 nan 0.000 0.270 1500 P C 0.790 178.106 177.300 0.027 0.000 1.223 1500 P CA 0.001 63.115 63.100 0.024 0.000 0.785 1500 P CB 0.658 32.375 31.700 0.028 0.000 0.923 1501 G N 1.598 110.411 108.800 0.022 0.000 3.982 1501 G HA2 -0.408 3.552 3.960 0.000 0.000 0.261 1501 G HA3 -0.408 3.552 3.960 0.000 0.000 0.261 1501 G C 1.382 176.301 174.900 0.032 0.000 0.858 1501 G CA 1.491 46.604 45.100 0.022 0.000 0.716 1501 G HN 0.551 nan 8.290 nan 0.000 1.446 1502 E N -0.399 119.831 120.200 0.049 0.000 2.085 1502 E HA -0.085 4.266 4.350 0.000 0.000 0.194 1502 E C 2.561 179.252 176.600 0.151 0.000 0.994 1502 E CA 1.098 57.551 56.400 0.089 0.000 0.801 1502 E CB -0.470 29.304 29.700 0.124 0.000 0.743 1502 E HN 0.313 nan 8.360 nan 0.000 0.453 1503 L N -0.004 121.289 121.223 0.116 0.000 2.089 1503 L HA -0.190 4.150 4.340 0.000 0.000 0.213 1503 L C 2.066 178.996 176.870 0.100 0.000 1.079 1503 L CA 2.204 57.111 54.840 0.111 0.000 0.758 1503 L CB -0.910 41.191 42.059 0.070 0.000 0.891 1503 L HN 0.231 nan 8.230 nan 0.000 0.433 1504 A N -1.454 121.403 122.820 0.062 0.000 1.970 1504 A HA -0.167 4.153 4.320 0.000 0.000 0.216 1504 A C 2.380 179.975 177.584 0.017 0.000 1.170 1504 A CA 1.326 53.383 52.037 0.033 0.000 0.645 1504 A CB -0.402 18.607 19.000 0.014 0.000 0.816 1504 A HN 0.427 nan 8.150 nan 0.000 0.447 1505 K N -0.679 119.718 120.400 -0.004 0.000 1.978 1505 K HA -0.238 4.082 4.320 0.000 0.000 0.214 1505 K C 1.984 178.525 176.600 -0.099 0.000 1.049 1505 K CA 1.782 58.020 56.287 -0.083 0.000 0.939 1505 K CB -0.435 31.970 32.500 -0.159 0.000 0.721 1505 K HN 0.600 nan 8.250 nan 0.000 0.441 1506 H N -0.158 118.913 119.070 0.002 0.000 2.352 1506 H HA -0.127 4.429 4.556 0.001 0.000 0.299 1506 H C 2.082 177.411 175.328 0.002 0.000 1.097 1506 H CA 1.514 57.564 56.048 0.003 0.000 1.311 1506 H CB -0.245 29.520 29.762 0.004 0.000 1.377 1506 H HN 0.439 nan 8.280 nan 0.000 0.504 1507 A N 0.744 123.636 122.820 0.120 0.000 1.883 1507 A HA -0.136 4.184 4.320 0.000 0.000 0.217 1507 A C 2.880 180.481 177.584 0.029 0.000 1.186 1507 A CA 1.829 53.903 52.037 0.062 0.000 0.624 1507 A CB -0.940 18.085 19.000 0.043 0.000 0.822 1507 A HN 0.218 nan 8.150 nan 0.000 0.444 1508 V N 1.016 120.936 119.914 0.011 0.000 2.343 1508 V HA -0.261 3.859 4.120 0.000 0.000 0.247 1508 V C 3.030 179.122 176.094 -0.002 0.000 1.051 1508 V CA 2.422 64.720 62.300 -0.005 0.000 1.036 1508 V CB -1.014 30.800 31.823 -0.016 0.000 0.654 1508 V HN 0.849 nan 8.190 nan 0.000 0.451 1509 S N -0.246 115.453 115.700 -0.002 0.000 2.335 1509 S HA -0.230 4.240 4.470 0.000 0.000 0.216 1509 S C 1.879 176.490 174.600 0.019 0.000 1.032 1509 S CA 1.272 59.474 58.200 0.003 0.000 1.000 1509 S CB -0.597 62.601 63.200 -0.004 0.000 0.928 1509 S HN 0.519 nan 8.310 nan 0.000 0.434 1510 E N 1.811 122.032 120.200 0.036 0.000 2.136 1510 E HA -0.157 4.193 4.350 0.000 0.000 0.202 1510 E C 2.201 178.815 176.600 0.023 0.000 1.019 1510 E CA 1.610 58.032 56.400 0.037 0.000 0.819 1510 E CB -1.318 28.410 29.700 0.047 0.000 0.739 1510 E HN 0.704 nan 8.360 nan 0.000 0.458 1511 G N 0.006 108.813 108.800 0.013 0.000 2.404 1511 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 1511 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 1511 G C 1.676 176.577 174.900 0.002 0.000 1.174 1511 G CA 1.310 46.409 45.100 -0.001 0.000 0.780 1511 G HN 0.263 nan 8.290 nan 0.000 0.537 1512 T N 0.138 114.695 114.554 0.005 0.000 2.849 1512 T HA -0.052 4.298 4.350 0.000 0.000 0.270 1512 T C 2.163 176.875 174.700 0.021 0.000 1.066 1512 T CA 1.433 63.538 62.100 0.009 0.000 1.130 1512 T CB -0.029 68.842 68.868 0.005 0.000 0.864 1512 T HN 0.318 nan 8.240 nan 0.000 0.481 1513 K N 0.630 121.044 120.400 0.024 0.000 2.098 1513 K HA 0.171 4.491 4.320 0.000 0.000 0.203 1513 K C 2.586 179.213 176.600 0.046 0.000 1.051 1513 K CA 0.776 57.083 56.287 0.033 0.000 0.957 1513 K CB -0.191 32.328 32.500 0.032 0.000 0.738 1513 K HN 0.245 nan 8.250 nan 0.000 0.447 1514 A N 0.612 123.456 122.820 0.040 0.000 1.972 1514 A HA -0.101 4.220 4.320 0.000 0.000 0.219 1514 A C 2.090 179.720 177.584 0.077 0.000 1.169 1514 A CA 1.375 53.443 52.037 0.051 0.000 0.635 1514 A CB -0.397 18.615 19.000 0.020 0.000 0.810 1514 A HN 0.158 nan 8.150 nan 0.000 0.446 1515 V N -1.006 118.940 119.914 0.054 0.000 2.591 1515 V HA -0.134 3.987 4.120 0.000 0.000 0.249 1515 V C 2.638 178.817 176.094 0.141 0.000 1.053 1515 V CA 2.186 64.537 62.300 0.085 0.000 1.068 1515 V CB -0.829 31.014 31.823 0.034 0.000 0.689 1515 V HN 0.571 nan 8.190 nan 0.000 0.462 1516 T N -0.427 114.182 114.554 0.091 0.000 2.668 1516 T HA -0.194 4.157 4.350 0.000 0.000 0.262 1516 T C 1.994 176.744 174.700 0.083 0.000 1.045 1516 T CA 1.701 63.846 62.100 0.075 0.000 1.152 1516 T CB -0.151 68.744 68.868 0.046 0.000 0.864 1516 T HN 0.326 nan 8.240 nan 0.000 0.419 1517 K N -0.166 120.284 120.400 0.083 0.000 2.059 1517 K HA -0.208 4.112 4.320 0.000 0.000 0.212 1517 K C 2.161 178.818 176.600 0.095 0.000 1.050 1517 K CA 1.759 58.091 56.287 0.074 0.000 0.927 1517 K CB -0.371 32.175 32.500 0.076 0.000 0.714 1517 K HN 0.416 nan 8.250 nan 0.000 0.447 1518 Y N 1.156 121.464 120.300 0.013 0.000 2.207 1518 Y HA -0.247 4.304 4.550 0.001 0.000 0.287 1518 Y C 2.082 177.989 175.900 0.011 0.000 1.156 1518 Y CA 2.144 60.252 58.100 0.013 0.000 1.182 1518 Y CB -0.377 38.092 38.460 0.014 0.000 0.979 1518 Y HN 0.046 nan 8.280 nan 0.000 0.521 1519 T N -0.815 113.769 114.554 0.049 0.000 2.770 1519 T HA -0.074 4.276 4.350 0.000 0.000 0.263 1519 T C 1.066 175.719 174.700 -0.079 0.000 1.039 1519 T CA 1.327 63.402 62.100 -0.042 0.000 1.142 1519 T CB -0.344 68.560 68.868 0.059 0.000 0.868 1519 T HN 0.142 nan 8.240 nan 0.000 0.435 1520 S N 1.742 117.422 115.700 -0.033 0.000 4.120 1520 S HA 0.618 5.088 4.470 0.000 0.000 0.215 1520 S C 0.317 174.886 174.600 -0.052 0.000 1.347 1520 S CA -0.464 57.716 58.200 -0.032 0.000 0.889 1520 S CB -0.417 62.779 63.200 -0.007 0.000 1.585 1520 S HN 0.569 nan 8.310 nan 0.000 0.447 1521 A N 2.534 125.301 122.820 -0.087 0.000 4.729 1521 A HA 0.899 5.219 4.320 0.000 0.000 0.170 1521 A C -0.655 176.877 177.584 -0.088 0.000 0.741 1521 A CA -0.770 51.214 52.037 -0.087 0.000 0.936 1521 A CB 0.989 19.918 19.000 -0.119 0.000 1.982 1521 A HN 0.513 nan 8.150 nan 0.000 0.938 1522 K N 0.000 120.341 120.400 -0.098 0.000 2.780 1522 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1522 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 1522 K CB 0.000 32.471 32.500 -0.047 0.000 1.064 1522 K HN 0.000 nan 8.250 nan 0.000 0.543