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 1m19_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 0.000 174.688 174.700 -0.019 0.000 1.109 1429 T CA 0.000 62.091 62.100 -0.016 0.000 1.349 1429 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 1430 R N 1.277 121.765 120.500 -0.021 0.000 2.537 1430 R HA 0.660 5.001 4.340 0.002 0.000 0.280 1430 R C -0.817 175.465 176.300 -0.031 0.000 1.058 1430 R CA -0.385 55.699 56.100 -0.026 0.000 1.057 1430 R CB 0.377 30.660 30.300 -0.027 0.000 0.973 1430 R HN -0.007 nan 8.270 nan 0.000 0.438 1431 K N 2.731 123.110 120.400 -0.035 0.000 2.579 1431 K HA 0.193 4.514 4.320 0.002 0.000 0.250 1431 K C -1.124 175.444 176.600 -0.053 0.000 0.952 1431 K CA -0.374 55.889 56.287 -0.040 0.000 0.857 1431 K CB 1.561 34.043 32.500 -0.030 0.000 1.123 1431 K HN 0.702 nan 8.250 nan 0.000 0.433 1432 E N 1.155 121.311 120.200 -0.072 0.000 2.390 1432 E HA 0.332 4.682 4.350 0.002 0.000 0.261 1432 E C -0.433 176.094 176.600 -0.122 0.000 1.076 1432 E CA -0.149 56.189 56.400 -0.103 0.000 0.905 1432 E CB 1.071 30.687 29.700 -0.140 0.000 0.984 1432 E HN 0.640 nan 8.360 nan 0.000 0.427 1433 S N 0.964 116.578 115.700 -0.142 0.000 2.615 1433 S HA 0.190 4.661 4.470 0.002 0.000 0.268 1433 S C -0.899 173.647 174.600 -0.089 0.000 1.146 1433 S CA -0.733 57.400 58.200 -0.112 0.000 0.818 1433 S CB 0.194 63.387 63.200 -0.011 0.000 1.111 1433 S HN 0.487 nan 8.310 nan 0.000 0.465 1434 Y N 1.321 121.700 120.300 0.133 0.000 2.466 1434 Y HA 0.411 4.961 4.550 0.001 0.000 0.272 1434 Y C 2.413 178.435 175.900 0.205 0.000 1.169 1434 Y CA 0.357 58.618 58.100 0.269 0.000 1.285 1434 Y CB -0.527 38.052 38.460 0.199 0.000 1.078 1434 Y HN 0.867 nan 8.280 nan 0.000 0.523 1435 A N 1.342 124.276 122.820 0.189 0.000 1.896 1435 A HA -0.278 4.043 4.320 0.002 0.000 0.220 1435 A C 2.192 179.800 177.584 0.039 0.000 1.206 1435 A CA 2.443 54.544 52.037 0.107 0.000 0.647 1435 A CB -1.173 17.851 19.000 0.040 0.000 0.828 1435 A HN 0.656 nan 8.150 nan 0.000 0.455 1436 I N -4.142 116.328 120.570 -0.167 0.000 2.614 1436 I HA -0.192 3.979 4.170 0.002 0.000 0.258 1436 I C 2.103 178.095 176.117 -0.208 0.000 1.189 1436 I CA 1.541 62.684 61.300 -0.262 0.000 1.462 1436 I CB -0.490 37.234 38.000 -0.460 0.000 1.092 1436 I HN 0.334 nan 8.210 nan 0.000 0.442 1437 Y N 0.944 121.340 120.300 0.161 0.000 2.365 1437 Y HA 0.097 4.647 4.550 0.001 0.000 0.293 1437 Y C 2.634 178.621 175.900 0.146 0.000 1.119 1437 Y CA 0.634 58.827 58.100 0.154 0.000 1.203 1437 Y CB -0.868 37.694 38.460 0.170 0.000 1.026 1437 Y HN -0.077 nan 8.280 nan 0.000 0.549 1438 V N -0.681 119.415 119.914 0.303 0.000 2.427 1438 V HA -0.310 3.811 4.120 0.002 0.000 0.248 1438 V C 1.980 178.172 176.094 0.162 0.000 1.051 1438 V CA 1.824 64.252 62.300 0.212 0.000 1.048 1438 V CB -0.743 31.204 31.823 0.207 0.000 0.666 1438 V HN 0.438 nan 8.190 nan 0.000 0.456 1439 Y N 0.939 121.280 120.300 0.069 0.000 2.242 1439 Y HA -0.172 4.379 4.550 0.001 0.000 0.291 1439 Y C 2.480 178.407 175.900 0.045 0.000 1.137 1439 Y CA 1.675 59.799 58.100 0.040 0.000 1.181 1439 Y CB -0.033 38.431 38.460 0.006 0.000 0.989 1439 Y HN 0.159 nan 8.280 nan 0.000 0.527 1440 K N -0.908 119.597 120.400 0.175 0.000 2.097 1440 K HA -0.130 4.191 4.320 0.002 0.000 0.206 1440 K C 1.918 178.542 176.600 0.040 0.000 1.049 1440 K CA 1.491 57.848 56.287 0.117 0.000 0.933 1440 K CB -0.287 32.306 32.500 0.156 0.000 0.717 1440 K HN 0.168 nan 8.250 nan 0.000 0.442 1441 V N 1.514 121.461 119.914 0.054 0.000 2.453 1441 V HA -0.189 3.932 4.120 0.002 0.000 0.247 1441 V C 2.071 178.144 176.094 -0.033 0.000 1.048 1441 V CA 1.109 63.423 62.300 0.024 0.000 1.049 1441 V CB -0.282 31.575 31.823 0.057 0.000 0.672 1441 V HN 0.262 nan 8.190 nan 0.000 0.457 1442 L N 0.153 121.326 121.223 -0.084 0.000 2.083 1442 L HA -0.104 4.237 4.340 0.002 0.000 0.209 1442 L C 2.313 179.094 176.870 -0.148 0.000 1.083 1442 L CA 1.939 56.703 54.840 -0.127 0.000 0.752 1442 L CB -0.732 41.186 42.059 -0.236 0.000 0.899 1442 L HN 0.106 nan 8.230 nan 0.000 0.433 1443 K N -0.222 120.057 120.400 -0.202 0.000 2.148 1443 K HA -0.091 4.229 4.320 0.002 0.000 0.204 1443 K C 2.071 178.631 176.600 -0.067 0.000 1.050 1443 K CA 1.394 57.600 56.287 -0.135 0.000 0.942 1443 K CB -0.320 32.114 32.500 -0.110 0.000 0.724 1443 K HN 0.588 nan 8.250 nan 0.000 0.446 1444 Q N 0.041 119.807 119.800 -0.055 0.000 2.230 1444 Q HA -0.027 4.314 4.340 0.002 0.000 0.202 1444 Q C 1.966 177.914 176.000 -0.086 0.000 0.963 1444 Q CA 0.777 56.551 55.803 -0.048 0.000 0.866 1444 Q CB 0.205 28.927 28.738 -0.028 0.000 0.931 1444 Q HN 0.006 nan 8.270 nan 0.000 0.452 1445 V N -0.530 119.313 119.914 -0.118 0.000 2.685 1445 V HA -0.039 4.082 4.120 0.002 0.000 0.244 1445 V C 0.428 176.265 176.094 -0.429 0.000 1.054 1445 V CA 0.914 63.064 62.300 -0.251 0.000 1.076 1445 V CB 0.204 31.889 31.823 -0.229 0.000 0.725 1445 V HN 0.323 nan 8.190 nan 0.000 0.467 1446 H N -0.924 118.108 119.070 -0.063 0.000 2.538 1446 H HA 0.255 4.811 4.556 0.001 0.000 0.239 1446 H C -2.068 173.217 175.328 -0.071 0.000 1.401 1446 H CA -1.499 54.514 56.048 -0.059 0.000 1.499 1446 H CB 1.332 31.057 29.762 -0.061 0.000 1.624 1446 H HN 0.180 nan 8.280 nan 0.000 0.524 1447 P HA -0.166 nan 4.420 nan 0.000 0.218 1447 P C 0.613 177.921 177.300 0.013 0.000 1.150 1447 P CA 1.484 64.588 63.100 0.005 0.000 0.841 1447 P CB 0.433 32.137 31.700 0.007 0.000 0.784 1448 D N -2.391 118.028 120.400 0.032 0.000 2.462 1448 D HA 0.093 4.734 4.640 0.002 0.000 0.221 1448 D C -0.008 176.296 176.300 0.007 0.000 1.173 1448 D CA 0.372 54.384 54.000 0.021 0.000 0.831 1448 D CB 0.280 41.093 40.800 0.022 0.000 1.001 1448 D HN 0.123 nan 8.370 nan 0.000 0.499 1449 T N 0.258 114.809 114.554 -0.006 0.000 2.824 1449 T HA 0.578 4.928 4.350 0.002 0.000 0.280 1449 T C 0.549 175.227 174.700 -0.037 0.000 0.995 1449 T CA -0.594 61.482 62.100 -0.040 0.000 1.009 1449 T CB 2.373 71.182 68.868 -0.099 0.000 0.955 1449 T HN 0.038 nan 8.240 nan 0.000 0.452 1450 G N 1.136 109.935 108.800 -0.002 0.000 2.795 1450 G HA2 0.830 4.790 3.960 0.002 0.000 0.267 1450 G HA3 0.830 4.790 3.960 0.002 0.000 0.267 1450 G C -1.285 173.645 174.900 0.050 0.000 1.362 1450 G CA -0.675 44.462 45.100 0.060 0.000 1.048 1450 G HN 0.775 nan 8.290 nan 0.000 0.547 1451 I N -0.182 120.458 120.570 0.117 0.000 2.692 1451 I HA 0.389 4.560 4.170 0.002 0.000 0.293 1451 I C 0.331 176.498 176.117 0.083 0.000 1.200 1451 I CA -0.752 60.599 61.300 0.085 0.000 1.036 1451 I CB 2.158 40.217 38.000 0.099 0.000 1.258 1451 I HN 0.728 nan 8.210 nan 0.000 0.421 1452 S N 3.627 119.356 115.700 0.049 0.000 2.608 1452 S HA 0.131 4.602 4.470 0.002 0.000 0.261 1452 S C 1.256 175.881 174.600 0.042 0.000 1.314 1452 S CA 0.201 58.424 58.200 0.038 0.000 0.992 1452 S CB 1.510 64.723 63.200 0.022 0.000 0.935 1452 S HN 0.815 nan 8.310 nan 0.000 0.564 1453 S N 1.140 116.857 115.700 0.030 0.000 2.387 1453 S HA -0.086 4.385 4.470 0.002 0.000 0.226 1453 S C 1.566 176.185 174.600 0.031 0.000 1.026 1453 S CA 0.781 58.998 58.200 0.028 0.000 0.972 1453 S CB -0.634 62.575 63.200 0.015 0.000 0.814 1453 S HN 0.770 nan 8.310 nan 0.000 0.477 1454 K N 1.466 121.882 120.400 0.026 0.000 2.097 1454 K HA 0.154 4.475 4.320 0.002 0.000 0.205 1454 K C 2.492 179.111 176.600 0.032 0.000 1.050 1454 K CA 1.148 57.451 56.287 0.026 0.000 0.938 1454 K CB -0.485 32.026 32.500 0.018 0.000 0.718 1454 K HN 0.507 nan 8.250 nan 0.000 0.442 1455 A N 0.918 123.757 122.820 0.031 0.000 1.930 1455 A HA -0.156 4.165 4.320 0.002 0.000 0.217 1455 A C 2.084 179.699 177.584 0.051 0.000 1.175 1455 A CA 1.304 53.360 52.037 0.031 0.000 0.627 1455 A CB -0.354 18.660 19.000 0.023 0.000 0.815 1455 A HN 0.231 nan 8.150 nan 0.000 0.443 1456 M N -0.226 119.412 119.600 0.064 0.000 2.175 1456 M HA -0.056 4.425 4.480 0.002 0.000 0.264 1456 M C 2.213 178.566 176.300 0.090 0.000 1.063 1456 M CA 2.080 57.432 55.300 0.087 0.000 1.119 1456 M CB -0.661 31.992 32.600 0.089 0.000 1.377 1456 M HN 0.333 nan 8.290 nan 0.000 0.415 1457 S N -0.219 115.523 115.700 0.070 0.000 2.382 1457 S HA -0.080 4.391 4.470 0.002 0.000 0.228 1457 S C 1.902 176.552 174.600 0.083 0.000 1.027 1457 S CA 1.474 59.717 58.200 0.071 0.000 0.991 1457 S CB -0.465 62.765 63.200 0.050 0.000 0.823 1457 S HN 0.582 nan 8.310 nan 0.000 0.469 1458 I N 1.289 121.902 120.570 0.072 0.000 2.226 1458 I HA -0.175 3.996 4.170 0.002 0.000 0.245 1458 I C 2.407 178.594 176.117 0.116 0.000 1.100 1458 I CA 1.026 62.372 61.300 0.076 0.000 1.374 1458 I CB -0.251 37.775 38.000 0.042 0.000 1.057 1458 I HN 0.334 nan 8.210 nan 0.000 0.413 1459 M N -0.075 119.592 119.600 0.113 0.000 2.213 1459 M HA -0.197 4.284 4.480 0.002 0.000 0.263 1459 M C 1.995 178.427 176.300 0.221 0.000 1.062 1459 M CA 1.557 56.958 55.300 0.168 0.000 1.105 1459 M CB -1.689 30.994 32.600 0.138 0.000 1.385 1459 M HN 0.265 nan 8.290 nan 0.000 0.417 1460 N N 0.359 119.171 118.700 0.186 0.000 2.188 1460 N HA -0.075 4.666 4.740 0.002 0.000 0.184 1460 N C 1.602 177.227 175.510 0.192 0.000 1.018 1460 N CA 1.510 54.689 53.050 0.214 0.000 0.858 1460 N CB 0.058 38.655 38.487 0.182 0.000 0.989 1460 N HN 0.152 nan 8.380 nan 0.000 0.426 1461 S N -0.448 115.350 115.700 0.164 0.000 2.368 1461 S HA -0.080 4.390 4.470 0.002 0.000 0.225 1461 S C 1.518 176.219 174.600 0.170 0.000 1.030 1461 S CA 0.749 59.035 58.200 0.143 0.000 0.999 1461 S CB -0.493 62.782 63.200 0.125 0.000 0.844 1461 S HN 0.470 nan 8.310 nan 0.000 0.459 1462 F N 2.597 122.573 119.950 0.042 0.000 2.102 1462 F HA -0.131 4.397 4.527 0.001 0.000 0.298 1462 F C 2.114 177.919 175.800 0.008 0.000 1.105 1462 F CA 1.120 59.134 58.000 0.024 0.000 1.239 1462 F CB -0.726 38.282 39.000 0.014 0.000 0.991 1462 F HN -0.028 nan 8.300 nan 0.000 0.474 1463 V N 0.948 120.795 119.914 -0.110 0.000 2.343 1463 V HA -0.313 3.808 4.120 0.002 0.000 0.247 1463 V C 2.302 178.269 176.094 -0.211 0.000 1.051 1463 V CA 2.079 64.168 62.300 -0.351 0.000 1.036 1463 V CB -0.896 30.636 31.823 -0.485 0.000 0.654 1463 V HN 0.378 nan 8.190 nan 0.000 0.451 1464 N N 0.211 118.904 118.700 -0.012 0.000 2.120 1464 N HA -0.178 4.563 4.740 0.002 0.000 0.188 1464 N C 1.718 177.269 175.510 0.068 0.000 1.024 1464 N CA 1.755 54.855 53.050 0.083 0.000 0.852 1464 N CB -0.408 38.144 38.487 0.110 0.000 1.003 1464 N HN 0.544 nan 8.380 nan 0.000 0.424 1465 D N 0.700 121.103 120.400 0.004 0.000 2.084 1465 D HA -0.084 4.557 4.640 0.002 0.000 0.194 1465 D C 1.924 178.185 176.300 -0.066 0.000 0.990 1465 D CA 0.756 54.753 54.000 -0.004 0.000 0.826 1465 D CB -0.068 40.745 40.800 0.022 0.000 0.971 1465 D HN -0.043 nan 8.370 nan 0.000 0.453 1466 V N 0.441 120.218 119.914 -0.229 0.000 2.427 1466 V HA -0.155 3.966 4.120 0.002 0.000 0.248 1466 V C 2.274 178.284 176.094 -0.140 0.000 1.051 1466 V CA 1.496 63.644 62.300 -0.252 0.000 1.048 1466 V CB -0.799 30.726 31.823 -0.497 0.000 0.666 1466 V HN 0.199 nan 8.190 nan 0.000 0.456 1467 F N 1.740 121.563 119.950 -0.211 0.000 2.065 1467 F HA -0.231 4.297 4.527 0.001 0.000 0.298 1467 F C 2.399 178.150 175.800 -0.082 0.000 1.112 1467 F CA 2.288 60.208 58.000 -0.133 0.000 1.212 1467 F CB -0.322 38.625 39.000 -0.088 0.000 0.975 1467 F HN 0.242 nan 8.300 nan 0.000 0.476 1468 E N 0.033 120.362 120.200 0.216 0.000 2.051 1468 E HA -0.225 4.126 4.350 0.002 0.000 0.192 1468 E C 2.328 178.907 176.600 -0.034 0.000 0.991 1468 E CA 1.369 57.843 56.400 0.122 0.000 0.799 1468 E CB -0.318 29.470 29.700 0.147 0.000 0.748 1468 E HN 0.470 nan 8.360 nan 0.000 0.449 1469 R N 0.513 120.985 120.500 -0.048 0.000 2.073 1469 R HA -0.116 4.225 4.340 0.002 0.000 0.234 1469 R C 2.469 178.704 176.300 -0.108 0.000 1.134 1469 R CA 1.233 57.296 56.100 -0.062 0.000 0.952 1469 R CB -0.418 29.851 30.300 -0.051 0.000 0.850 1469 R HN 0.229 nan 8.270 nan 0.000 0.433 1470 I N 0.547 121.016 120.570 -0.167 0.000 2.202 1470 I HA -0.214 3.957 4.170 0.002 0.000 0.242 1470 I C 2.662 178.630 176.117 -0.249 0.000 1.091 1470 I CA 1.169 62.348 61.300 -0.201 0.000 1.368 1470 I CB -0.429 37.429 38.000 -0.236 0.000 1.058 1470 I HN 0.164 nan 8.210 nan 0.000 0.410 1471 A N 0.924 123.521 122.820 -0.371 0.000 1.933 1471 A HA -0.116 4.205 4.320 0.002 0.000 0.218 1471 A C 2.416 179.885 177.584 -0.191 0.000 1.175 1471 A CA 1.860 53.687 52.037 -0.349 0.000 0.628 1471 A CB -1.394 17.308 19.000 -0.498 0.000 0.814 1471 A HN 0.469 nan 8.150 nan 0.000 0.444 1472 G N -0.429 108.290 108.800 -0.135 0.000 2.418 1472 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 1472 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 1472 G C 1.460 176.302 174.900 -0.096 0.000 1.158 1472 G CA 1.324 46.377 45.100 -0.080 0.000 0.771 1472 G HN 0.564 nan 8.290 nan 0.000 0.545 1473 E N 1.000 121.139 120.200 -0.102 0.000 2.106 1473 E HA 0.062 4.412 4.350 0.002 0.000 0.192 1473 E C 2.625 179.143 176.600 -0.138 0.000 0.984 1473 E CA 1.356 57.696 56.400 -0.100 0.000 0.806 1473 E CB -0.511 29.144 29.700 -0.074 0.000 0.750 1473 E HN 0.285 nan 8.360 nan 0.000 0.458 1474 A N -0.080 122.651 122.820 -0.149 0.000 1.933 1474 A HA -0.162 4.159 4.320 0.002 0.000 0.218 1474 A C 2.422 179.891 177.584 -0.191 0.000 1.175 1474 A CA 1.866 53.807 52.037 -0.160 0.000 0.628 1474 A CB -1.019 17.880 19.000 -0.167 0.000 0.814 1474 A HN 0.334 nan 8.150 nan 0.000 0.444 1475 S N -0.684 114.904 115.700 -0.187 0.000 2.356 1475 S HA -0.198 4.273 4.470 0.002 0.000 0.223 1475 S C 2.210 176.658 174.600 -0.253 0.000 1.032 1475 S CA 1.585 59.654 58.200 -0.219 0.000 1.005 1475 S CB -0.325 62.813 63.200 -0.104 0.000 0.867 1475 S HN 0.600 nan 8.310 nan 0.000 0.449 1476 R N 0.164 120.515 120.500 -0.248 0.000 2.081 1476 R HA 0.016 4.357 4.340 0.002 0.000 0.235 1476 R C 2.421 178.241 176.300 -0.801 0.000 1.131 1476 R CA 1.621 57.407 56.100 -0.524 0.000 0.960 1476 R CB -0.535 29.449 30.300 -0.527 0.000 0.856 1476 R HN 0.409 nan 8.270 nan 0.000 0.436 1477 L N -0.094 120.856 121.223 -0.455 0.000 1.990 1477 L HA -0.258 4.083 4.340 0.002 0.000 0.213 1477 L C 2.611 179.382 176.870 -0.166 0.000 1.072 1477 L CA 1.583 56.277 54.840 -0.244 0.000 0.755 1477 L CB -0.523 41.465 42.059 -0.119 0.000 0.889 1477 L HN 0.303 nan 8.230 nan 0.000 0.432 1478 A N -1.004 121.693 122.820 -0.205 0.000 1.902 1478 A HA -0.261 4.060 4.320 0.002 0.000 0.217 1478 A C 1.961 179.461 177.584 -0.139 0.000 1.181 1478 A CA 1.804 53.733 52.037 -0.179 0.000 0.623 1478 A CB -0.948 17.899 19.000 -0.255 0.000 0.818 1478 A HN 0.515 nan 8.150 nan 0.000 0.443 1479 H N -2.552 116.439 119.070 -0.131 0.000 2.353 1479 H HA -0.135 4.422 4.556 0.002 0.000 0.300 1479 H C 1.926 177.285 175.328 0.051 0.000 1.090 1479 H CA 1.751 57.759 56.048 -0.067 0.000 1.327 1479 H CB -0.128 29.571 29.762 -0.104 0.000 1.383 1479 H HN 0.563 nan 8.280 nan 0.000 0.508 1480 Y N 0.590 120.954 120.300 0.106 0.000 2.224 1480 Y HA -0.140 4.411 4.550 0.002 0.000 0.289 1480 Y C 1.806 177.726 175.900 0.033 0.000 1.146 1480 Y CA 0.819 58.951 58.100 0.054 0.000 1.182 1480 Y CB -0.333 38.146 38.460 0.031 0.000 0.983 1480 Y HN 0.322 nan 8.280 nan 0.000 0.524 1481 N N 0.246 119.048 118.700 0.170 0.000 2.322 1481 N HA -0.009 4.732 4.740 0.002 0.000 0.194 1481 N C -0.039 175.508 175.510 0.061 0.000 1.126 1481 N CA 0.191 53.297 53.050 0.093 0.000 0.845 1481 N CB 0.115 38.638 38.487 0.059 0.000 0.976 1481 N HN 0.257 nan 8.380 nan 0.000 0.475 1482 K N 0.738 121.183 120.400 0.076 0.000 3.117 1482 K HA -0.168 4.153 4.320 0.002 0.000 0.269 1482 K C -0.577 176.040 176.600 0.028 0.000 1.098 1482 K CA 0.704 57.027 56.287 0.061 0.000 0.785 1482 K CB -0.757 31.775 32.500 0.053 0.000 1.242 1482 K HN 0.285 nan 8.250 nan 0.000 0.491 1483 R N -0.563 119.936 120.500 -0.001 0.000 2.787 1483 R HA 0.366 4.707 4.340 0.002 0.000 0.271 1483 R C 0.780 177.048 176.300 -0.053 0.000 0.993 1483 R CA -0.564 55.522 56.100 -0.024 0.000 0.993 1483 R CB 1.065 31.345 30.300 -0.034 0.000 1.155 1483 R HN 0.079 nan 8.270 nan 0.000 0.486 1484 S N -1.251 114.423 115.700 -0.043 0.000 2.540 1484 S HA 0.101 4.572 4.470 0.002 0.000 0.218 1484 S C 0.085 174.643 174.600 -0.071 0.000 0.977 1484 S CA -0.368 57.799 58.200 -0.054 0.000 0.918 1484 S CB 0.191 63.380 63.200 -0.019 0.000 0.806 1484 S HN 0.586 nan 8.310 nan 0.000 0.496 1485 T N 2.413 116.924 114.554 -0.073 0.000 2.829 1485 T HA 0.561 4.912 4.350 0.002 0.000 0.280 1485 T C -0.497 174.149 174.700 -0.091 0.000 0.999 1485 T CA -0.484 61.574 62.100 -0.070 0.000 0.983 1485 T CB 1.570 70.411 68.868 -0.045 0.000 0.968 1485 T HN 0.181 nan 8.240 nan 0.000 0.446 1486 I N 3.934 124.448 120.570 -0.093 0.000 2.307 1486 I HA 0.319 4.490 4.170 0.002 0.000 0.289 1486 I C 0.965 177.033 176.117 -0.081 0.000 1.021 1486 I CA -0.367 60.871 61.300 -0.104 0.000 1.224 1486 I CB 1.025 38.955 38.000 -0.117 0.000 1.376 1486 I HN 0.773 nan 8.210 nan 0.000 0.470 1487 T N 0.669 115.178 114.554 -0.076 0.000 2.919 1487 T HA 0.216 4.567 4.350 0.002 0.000 0.282 1487 T C 1.212 175.869 174.700 -0.071 0.000 1.020 1487 T CA -0.179 61.883 62.100 -0.064 0.000 0.994 1487 T CB 1.541 70.380 68.868 -0.048 0.000 1.180 1487 T HN 0.530 nan 8.240 nan 0.000 0.566 1488 S N -0.333 115.328 115.700 -0.065 0.000 2.440 1488 S HA -0.135 4.336 4.470 0.002 0.000 0.238 1488 S C 1.961 176.525 174.600 -0.060 0.000 1.010 1488 S CA 0.283 58.442 58.200 -0.068 0.000 0.972 1488 S CB -0.580 62.584 63.200 -0.061 0.000 0.774 1488 S HN 0.618 nan 8.310 nan 0.000 0.501 1489 R N 1.148 121.617 120.500 -0.051 0.000 2.066 1489 R HA 0.016 4.357 4.340 0.002 0.000 0.232 1489 R C 2.099 178.368 176.300 -0.053 0.000 1.131 1489 R CA 1.685 57.758 56.100 -0.044 0.000 0.955 1489 R CB -0.548 29.731 30.300 -0.035 0.000 0.851 1489 R HN 0.465 nan 8.270 nan 0.000 0.432 1490 E N 0.420 120.580 120.200 -0.066 0.000 2.106 1490 E HA -0.103 4.247 4.350 0.002 0.000 0.192 1490 E C 1.884 178.431 176.600 -0.089 0.000 0.984 1490 E CA 0.737 57.090 56.400 -0.079 0.000 0.806 1490 E CB -0.156 29.484 29.700 -0.100 0.000 0.750 1490 E HN 0.198 nan 8.360 nan 0.000 0.458 1491 I N 0.852 121.364 120.570 -0.097 0.000 2.226 1491 I HA -0.266 3.905 4.170 0.002 0.000 0.245 1491 I C 2.444 178.508 176.117 -0.087 0.000 1.100 1491 I CA 1.421 62.655 61.300 -0.110 0.000 1.374 1491 I CB -1.116 36.814 38.000 -0.117 0.000 1.057 1491 I HN 0.269 nan 8.210 nan 0.000 0.413 1492 Q N 0.705 120.464 119.800 -0.068 0.000 2.046 1492 Q HA -0.181 4.159 4.340 0.002 0.000 0.200 1492 Q C 2.095 178.068 176.000 -0.044 0.000 0.975 1492 Q CA 2.525 58.297 55.803 -0.052 0.000 0.836 1492 Q CB -0.041 28.672 28.738 -0.042 0.000 0.896 1492 Q HN 0.391 nan 8.270 nan 0.000 0.428 1493 T N 0.786 115.315 114.554 -0.042 0.000 2.788 1493 T HA -0.102 4.249 4.350 0.002 0.000 0.268 1493 T C 1.784 176.463 174.700 -0.034 0.000 1.044 1493 T CA 1.065 63.147 62.100 -0.030 0.000 1.139 1493 T CB -0.411 68.443 68.868 -0.022 0.000 0.867 1493 T HN 0.494 nan 8.240 nan 0.000 0.454 1494 A N 1.109 123.897 122.820 -0.054 0.000 1.883 1494 A HA -0.083 4.238 4.320 0.002 0.000 0.217 1494 A C 2.580 180.132 177.584 -0.054 0.000 1.186 1494 A CA 1.526 53.526 52.037 -0.062 0.000 0.624 1494 A CB -1.114 17.828 19.000 -0.097 0.000 0.822 1494 A HN 0.353 nan 8.150 nan 0.000 0.444 1495 V N -0.317 119.563 119.914 -0.057 0.000 2.407 1495 V HA -0.255 3.866 4.120 0.002 0.000 0.248 1495 V C 2.645 178.723 176.094 -0.026 0.000 1.055 1495 V CA 2.304 64.577 62.300 -0.045 0.000 1.049 1495 V CB -0.776 31.020 31.823 -0.045 0.000 0.662 1495 V HN 0.545 nan 8.190 nan 0.000 0.455 1496 R N -0.652 119.833 120.500 -0.024 0.000 2.092 1496 R HA -0.052 4.289 4.340 0.002 0.000 0.231 1496 R C 2.249 178.544 176.300 -0.007 0.000 1.119 1496 R CA 1.291 57.382 56.100 -0.014 0.000 0.970 1496 R CB -0.215 30.076 30.300 -0.015 0.000 0.864 1496 R HN 0.430 nan 8.270 nan 0.000 0.440 1497 L N 0.057 121.275 121.223 -0.008 0.000 2.156 1497 L HA -0.137 4.204 4.340 0.002 0.000 0.208 1497 L C 1.959 178.829 176.870 0.000 0.000 1.095 1497 L CA 0.968 55.808 54.840 -0.000 0.000 0.770 1497 L CB -0.081 41.981 42.059 0.004 0.000 0.914 1497 L HN 0.214 nan 8.230 nan 0.000 0.439 1498 L N -1.119 120.099 121.223 -0.008 0.000 2.253 1498 L HA 0.082 4.423 4.340 0.002 0.000 0.205 1498 L C 0.669 177.542 176.870 0.005 0.000 1.078 1498 L CA 0.130 54.967 54.840 -0.006 0.000 0.805 1498 L CB 0.129 42.174 42.059 -0.022 0.000 0.963 1498 L HN 0.070 nan 8.230 nan 0.000 0.459 1499 L N 0.115 121.342 121.223 0.006 0.000 2.357 1499 L HA 0.374 4.715 4.340 0.002 0.000 0.273 1499 L C -2.213 174.671 176.870 0.023 0.000 1.080 1499 L CA -2.080 52.773 54.840 0.021 0.000 0.803 1499 L CB 0.224 42.299 42.059 0.026 0.000 1.174 1499 L HN -0.225 nan 8.230 nan 0.000 0.443 1500 P HA 0.080 nan 4.420 nan 0.000 0.271 1500 P C 0.841 178.160 177.300 0.031 0.000 1.216 1500 P CA 0.020 63.137 63.100 0.028 0.000 0.776 1500 P CB 1.002 32.722 31.700 0.033 0.000 0.881 1501 G N 2.533 111.347 108.800 0.023 0.000 3.824 1501 G HA2 -0.422 3.539 3.960 0.002 0.000 0.280 1501 G HA3 -0.422 3.539 3.960 0.002 0.000 0.280 1501 G C 1.457 176.374 174.900 0.029 0.000 0.963 1501 G CA 1.523 46.635 45.100 0.020 0.000 0.865 1501 G HN 0.520 nan 8.290 nan 0.000 1.379 1502 E N -0.258 119.973 120.200 0.052 0.000 2.077 1502 E HA -0.006 4.345 4.350 0.002 0.000 0.193 1502 E C 2.625 179.332 176.600 0.179 0.000 0.989 1502 E CA 0.621 57.081 56.400 0.100 0.000 0.800 1502 E CB -0.419 29.359 29.700 0.131 0.000 0.746 1502 E HN 0.307 nan 8.360 nan 0.000 0.452 1503 L N 0.058 121.359 121.223 0.131 0.000 2.046 1503 L HA -0.091 4.250 4.340 0.002 0.000 0.208 1503 L C 2.136 179.067 176.870 0.102 0.000 1.077 1503 L CA 1.983 56.898 54.840 0.126 0.000 0.747 1503 L CB -1.188 40.920 42.059 0.082 0.000 0.896 1503 L HN 0.177 nan 8.230 nan 0.000 0.432 1504 A N -0.736 122.118 122.820 0.057 0.000 1.877 1504 A HA -0.287 4.034 4.320 0.002 0.000 0.216 1504 A C 2.427 180.015 177.584 0.007 0.000 1.186 1504 A CA 2.020 54.073 52.037 0.026 0.000 0.620 1504 A CB -0.575 18.430 19.000 0.009 0.000 0.822 1504 A HN 0.431 nan 8.150 nan 0.000 0.443 1505 K N -1.221 119.167 120.400 -0.021 0.000 2.063 1505 K HA -0.246 4.075 4.320 0.002 0.000 0.208 1505 K C 1.964 178.477 176.600 -0.147 0.000 1.048 1505 K CA 1.813 58.036 56.287 -0.107 0.000 0.928 1505 K CB -0.351 32.043 32.500 -0.177 0.000 0.713 1505 K HN 0.674 nan 8.250 nan 0.000 0.442 1506 H N -0.490 118.580 119.070 -0.001 0.000 2.395 1506 H HA 0.008 4.565 4.556 0.001 0.000 0.299 1506 H C 2.090 177.415 175.328 -0.004 0.000 1.070 1506 H CA 1.249 57.296 56.048 -0.001 0.000 1.356 1506 H CB -0.029 29.734 29.762 0.002 0.000 1.401 1506 H HN 0.403 nan 8.280 nan 0.000 0.524 1507 A N 0.791 123.678 122.820 0.111 0.000 1.902 1507 A HA -0.108 4.213 4.320 0.002 0.000 0.217 1507 A C 2.794 180.388 177.584 0.017 0.000 1.181 1507 A CA 1.442 53.510 52.037 0.051 0.000 0.623 1507 A CB -0.883 18.135 19.000 0.030 0.000 0.818 1507 A HN 0.196 nan 8.150 nan 0.000 0.443 1508 V N -0.174 119.740 119.914 0.001 0.000 2.407 1508 V HA -0.212 3.909 4.120 0.002 0.000 0.248 1508 V C 2.887 178.973 176.094 -0.014 0.000 1.055 1508 V CA 2.348 64.638 62.300 -0.016 0.000 1.049 1508 V CB -0.517 31.290 31.823 -0.027 0.000 0.662 1508 V HN 0.722 nan 8.190 nan 0.000 0.455 1509 S N -0.759 114.934 115.700 -0.011 0.000 2.383 1509 S HA -0.190 4.281 4.470 0.002 0.000 0.227 1509 S C 1.970 176.579 174.600 0.014 0.000 1.026 1509 S CA 1.448 59.645 58.200 -0.005 0.000 0.981 1509 S CB -0.197 62.993 63.200 -0.016 0.000 0.818 1509 S HN 0.618 nan 8.310 nan 0.000 0.472 1510 E N 0.803 121.019 120.200 0.028 0.000 2.072 1510 E HA 0.019 4.370 4.350 0.002 0.000 0.190 1510 E C 2.310 178.913 176.600 0.005 0.000 0.982 1510 E CA 1.095 57.509 56.400 0.024 0.000 0.803 1510 E CB -1.205 28.513 29.700 0.029 0.000 0.755 1510 E HN 0.620 nan 8.360 nan 0.000 0.453 1511 G N 0.658 109.454 108.800 -0.006 0.000 2.440 1511 G HA2 -0.257 3.704 3.960 0.002 0.000 0.218 1511 G HA3 -0.257 3.704 3.960 0.002 0.000 0.218 1511 G C 1.702 176.590 174.900 -0.021 0.000 1.154 1511 G CA 1.514 46.600 45.100 -0.024 0.000 0.767 1511 G HN 0.247 nan 8.290 nan 0.000 0.552 1512 T N 0.161 114.707 114.554 -0.013 0.000 2.777 1512 T HA -0.043 4.308 4.350 0.002 0.000 0.266 1512 T C 2.215 176.917 174.700 0.003 0.000 1.040 1512 T CA 1.439 63.534 62.100 -0.008 0.000 1.141 1512 T CB -0.104 68.758 68.868 -0.009 0.000 0.868 1512 T HN 0.406 nan 8.240 nan 0.000 0.444 1513 K N 1.167 121.572 120.400 0.008 0.000 2.057 1513 K HA -0.032 4.288 4.320 0.002 0.000 0.207 1513 K C 2.456 179.072 176.600 0.026 0.000 1.049 1513 K CA 1.257 57.555 56.287 0.018 0.000 0.931 1513 K CB -0.298 32.214 32.500 0.019 0.000 0.714 1513 K HN 0.271 nan 8.250 nan 0.000 0.440 1514 A N 0.552 123.382 122.820 0.018 0.000 1.930 1514 A HA -0.076 4.245 4.320 0.002 0.000 0.217 1514 A C 2.181 179.788 177.584 0.038 0.000 1.175 1514 A CA 1.419 53.470 52.037 0.024 0.000 0.627 1514 A CB -0.418 18.579 19.000 -0.004 0.000 0.815 1514 A HN 0.186 nan 8.150 nan 0.000 0.443 1515 V N -0.613 119.308 119.914 0.012 0.000 2.453 1515 V HA -0.168 3.953 4.120 0.002 0.000 0.247 1515 V C 2.707 178.857 176.094 0.094 0.000 1.048 1515 V CA 2.322 64.636 62.300 0.024 0.000 1.049 1515 V CB -0.953 30.862 31.823 -0.014 0.000 0.672 1515 V HN 0.588 nan 8.190 nan 0.000 0.457 1516 T N -0.695 113.897 114.554 0.063 0.000 2.701 1516 T HA -0.183 4.168 4.350 0.002 0.000 0.263 1516 T C 2.019 176.765 174.700 0.077 0.000 1.040 1516 T CA 1.175 63.312 62.100 0.061 0.000 1.147 1516 T CB -0.245 68.644 68.868 0.036 0.000 0.865 1516 T HN 0.197 nan 8.240 nan 0.000 0.426 1517 K N 0.207 120.653 120.400 0.077 0.000 2.442 1517 K HA -0.105 4.216 4.320 0.002 0.000 0.199 1517 K C 1.769 178.439 176.600 0.117 0.000 1.044 1517 K CA 0.968 57.300 56.287 0.076 0.000 0.941 1517 K CB -0.213 32.327 32.500 0.066 0.000 0.759 1517 K HN 0.552 nan 8.250 nan 0.000 0.472 1518 Y N -0.201 120.100 120.300 0.001 0.000 2.503 1518 Y HA 0.039 4.590 4.550 0.002 0.000 0.277 1518 Y C 1.792 177.692 175.900 0.000 0.000 1.102 1518 Y CA 0.819 58.919 58.100 0.001 0.000 1.261 1518 Y CB 0.387 38.847 38.460 0.000 0.000 1.096 1518 Y HN -0.115 nan 8.280 nan 0.000 0.546 1519 T N -0.774 113.870 114.554 0.150 0.000 3.054 1519 T HA 0.001 4.352 4.350 0.002 0.000 0.259 1519 T C 1.117 175.805 174.700 -0.019 0.000 1.092 1519 T CA 1.095 63.227 62.100 0.054 0.000 1.121 1519 T CB -0.097 68.830 68.868 0.098 0.000 0.912 1519 T HN 0.102 nan 8.240 nan 0.000 0.489 1520 S N 1.804 117.501 115.700 -0.005 0.000 2.849 1520 S HA 0.641 5.112 4.470 0.002 0.000 0.244 1520 S C 0.178 174.753 174.600 -0.041 0.000 1.297 1520 S CA -0.575 57.615 58.200 -0.016 0.000 1.241 1520 S CB -0.305 62.897 63.200 0.004 0.000 0.958 1520 S HN 0.533 nan 8.310 nan 0.000 0.489 1521 A N 1.850 124.617 122.820 -0.088 0.000 2.556 1521 A HA 0.714 5.035 4.320 0.002 0.000 0.294 1521 A C -0.229 177.286 177.584 -0.116 0.000 1.091 1521 A CA -1.147 50.826 52.037 -0.107 0.000 0.704 1521 A CB 1.287 20.193 19.000 -0.156 0.000 1.300 1521 A HN 0.429 nan 8.150 nan 0.000 0.406 1522 K N 0.000 120.346 120.400 -0.090 0.000 2.780 1522 K HA 0.000 4.321 4.320 0.002 0.000 0.191 1522 K CA 0.000 56.242 56.287 -0.074 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