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 1f66_1_H DATA FIRST_RESID 1428 DATA SEQUENCE KTRKESYAIY VYKVLKQVHP DTGISSKAMS IMNSFVNDVF ERIAGEASRL DATA SEQUENCE AHYNKRSTIT SREIQTAVRL LLPGELAKHA VSEGTKAVTK YTSAK 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 1428 K HA 0.000 nan 4.320 nan 0.000 0.191 1428 K C 0.000 176.595 176.600 -0.008 0.000 0.988 1428 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 1428 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 1429 T N 3.701 118.251 114.554 -0.007 0.000 2.867 1429 T HA 0.160 4.522 4.350 0.020 0.000 0.297 1429 T C 0.205 174.898 174.700 -0.010 0.000 0.989 1429 T CA 0.239 62.334 62.100 -0.008 0.000 1.159 1429 T CB 0.049 68.914 68.868 -0.006 0.000 0.928 1429 T HN 0.378 nan 8.240 nan 0.000 0.538 1430 R N 4.616 125.108 120.500 -0.013 0.000 2.480 1430 R HA 0.091 4.443 4.340 0.020 0.000 0.303 1430 R C 0.158 176.446 176.300 -0.019 0.000 0.985 1430 R CA 0.347 56.436 56.100 -0.017 0.000 1.051 1430 R CB 0.299 30.587 30.300 -0.020 0.000 0.935 1430 R HN 0.514 nan 8.270 nan 0.000 0.410 1431 K N 3.280 123.668 120.400 -0.020 0.000 2.263 1431 K HA 0.115 4.446 4.320 0.020 0.000 0.272 1431 K C -0.158 176.421 176.600 -0.035 0.000 1.033 1431 K CA -0.363 55.911 56.287 -0.021 0.000 0.884 1431 K CB 1.369 33.861 32.500 -0.012 0.000 1.107 1431 K HN 0.453 nan 8.250 nan 0.000 0.460 1432 E N 1.184 121.353 120.200 -0.051 0.000 2.390 1432 E HA 0.106 4.468 4.350 0.020 0.000 0.261 1432 E C -0.298 176.241 176.600 -0.102 0.000 1.076 1432 E CA 0.049 56.397 56.400 -0.088 0.000 0.905 1432 E CB 1.443 31.067 29.700 -0.127 0.000 0.984 1432 E HN 0.399 nan 8.360 nan 0.000 0.427 1433 S N 1.004 116.627 115.700 -0.129 0.000 2.607 1433 S HA 0.294 4.776 4.470 0.020 0.000 0.273 1433 S C -0.964 173.566 174.600 -0.116 0.000 1.148 1433 S CA -0.583 57.566 58.200 -0.084 0.000 0.833 1433 S CB 0.568 63.764 63.200 -0.006 0.000 1.130 1433 S HN 0.510 nan 8.310 nan 0.000 0.470 1434 Y N 1.484 121.865 120.300 0.135 0.000 2.458 1434 Y HA 0.374 4.937 4.550 0.022 0.000 0.256 1434 Y C 2.239 178.271 175.900 0.221 0.000 1.159 1434 Y CA 0.458 58.710 58.100 0.254 0.000 1.261 1434 Y CB -0.246 38.305 38.460 0.152 0.000 1.119 1434 Y HN 0.805 nan 8.280 nan 0.000 0.524 1435 A N 1.406 124.350 122.820 0.208 0.000 1.896 1435 A HA -0.290 4.042 4.320 0.020 0.000 0.220 1435 A C 2.193 179.814 177.584 0.061 0.000 1.206 1435 A CA 2.541 54.651 52.037 0.121 0.000 0.647 1435 A CB -1.213 17.810 19.000 0.039 0.000 0.828 1435 A HN 0.635 nan 8.150 nan 0.000 0.455 1436 I N -3.952 116.544 120.570 -0.122 0.000 2.493 1436 I HA -0.212 3.970 4.170 0.020 0.000 0.254 1436 I C 2.166 178.183 176.117 -0.167 0.000 1.160 1436 I CA 1.690 62.863 61.300 -0.211 0.000 1.445 1436 I CB -0.508 37.260 38.000 -0.385 0.000 1.086 1436 I HN 0.342 nan 8.210 nan 0.000 0.433 1437 Y N 0.977 121.360 120.300 0.138 0.000 2.337 1437 Y HA 0.038 4.599 4.550 0.018 0.000 0.293 1437 Y C 2.656 178.643 175.900 0.144 0.000 1.123 1437 Y CA 0.819 59.002 58.100 0.138 0.000 1.201 1437 Y CB -0.859 37.697 38.460 0.159 0.000 1.011 1437 Y HN -0.051 nan 8.280 nan 0.000 0.545 1438 V N -0.808 119.294 119.914 0.313 0.000 2.358 1438 V HA -0.310 3.822 4.120 0.020 0.000 0.246 1438 V C 2.014 178.228 176.094 0.199 0.000 1.047 1438 V CA 1.816 64.256 62.300 0.234 0.000 1.035 1438 V CB -0.718 31.242 31.823 0.228 0.000 0.658 1438 V HN 0.407 nan 8.190 nan 0.000 0.452 1439 Y N 1.010 121.351 120.300 0.070 0.000 2.224 1439 Y HA -0.211 4.350 4.550 0.018 0.000 0.289 1439 Y C 2.481 178.406 175.900 0.042 0.000 1.146 1439 Y CA 1.692 59.816 58.100 0.040 0.000 1.182 1439 Y CB -0.127 38.337 38.460 0.006 0.000 0.983 1439 Y HN 0.186 nan 8.280 nan 0.000 0.524 1440 K N -0.927 119.546 120.400 0.122 0.000 2.026 1440 K HA -0.142 4.190 4.320 0.020 0.000 0.208 1440 K C 1.990 178.594 176.600 0.006 0.000 1.048 1440 K CA 1.662 57.978 56.287 0.050 0.000 0.929 1440 K CB -0.539 32.024 32.500 0.104 0.000 0.713 1440 K HN 0.149 nan 8.250 nan 0.000 0.439 1441 V N 2.000 121.946 119.914 0.053 0.000 2.407 1441 V HA -0.232 3.900 4.120 0.020 0.000 0.248 1441 V C 2.219 178.307 176.094 -0.009 0.000 1.055 1441 V CA 1.295 63.615 62.300 0.034 0.000 1.049 1441 V CB -0.434 31.430 31.823 0.068 0.000 0.662 1441 V HN 0.271 nan 8.190 nan 0.000 0.455 1442 L N 0.329 121.528 121.223 -0.040 0.000 2.012 1442 L HA -0.148 4.203 4.340 0.020 0.000 0.210 1442 L C 2.404 179.202 176.870 -0.119 0.000 1.073 1442 L CA 2.017 56.812 54.840 -0.076 0.000 0.748 1442 L CB -0.890 41.075 42.059 -0.157 0.000 0.891 1442 L HN 0.117 nan 8.230 nan 0.000 0.431 1443 K N -0.004 120.266 120.400 -0.217 0.000 2.103 1443 K HA -0.176 4.155 4.320 0.020 0.000 0.207 1443 K C 2.123 178.668 176.600 -0.091 0.000 1.048 1443 K CA 1.712 57.894 56.287 -0.176 0.000 0.930 1443 K CB -0.547 31.837 32.500 -0.194 0.000 0.716 1443 K HN 0.616 nan 8.250 nan 0.000 0.444 1444 Q N 0.033 119.791 119.800 -0.070 0.000 2.224 1444 Q HA -0.048 4.304 4.340 0.020 0.000 0.203 1444 Q C 1.948 177.893 176.000 -0.092 0.000 0.970 1444 Q CA 0.874 56.641 55.803 -0.060 0.000 0.865 1444 Q CB 0.159 28.873 28.738 -0.040 0.000 0.922 1444 Q HN 0.053 nan 8.270 nan 0.000 0.445 1445 V N -0.587 119.265 119.914 -0.103 0.000 2.599 1445 V HA -0.052 4.080 4.120 0.020 0.000 0.245 1445 V C 0.568 176.411 176.094 -0.418 0.000 1.046 1445 V CA 0.985 63.158 62.300 -0.210 0.000 1.065 1445 V CB 0.071 31.831 31.823 -0.105 0.000 0.703 1445 V HN 0.331 nan 8.190 nan 0.000 0.464 1446 H N -0.959 118.077 119.070 -0.057 0.000 2.661 1446 H HA 0.218 4.785 4.556 0.019 0.000 0.243 1446 H C -2.135 173.152 175.328 -0.068 0.000 1.410 1446 H CA -1.223 54.794 56.048 -0.051 0.000 1.509 1446 H CB 1.354 31.089 29.762 -0.046 0.000 1.761 1446 H HN 0.207 nan 8.280 nan 0.000 0.576 1447 P HA -0.159 nan 4.420 nan 0.000 0.218 1447 P C 0.720 178.016 177.300 -0.007 0.000 1.146 1447 P CA 1.381 64.469 63.100 -0.020 0.000 0.820 1447 P CB 0.446 32.134 31.700 -0.020 0.000 0.778 1448 D N -2.127 118.287 120.400 0.023 0.000 2.368 1448 D HA 0.073 4.725 4.640 0.020 0.000 0.218 1448 D C 0.213 176.523 176.300 0.017 0.000 1.112 1448 D CA 0.439 54.450 54.000 0.019 0.000 0.834 1448 D CB 0.157 40.970 40.800 0.022 0.000 0.953 1448 D HN 0.165 nan 8.370 nan 0.000 0.505 1449 T N 0.129 114.691 114.554 0.013 0.000 2.929 1449 T HA 0.569 4.930 4.350 0.020 0.000 0.284 1449 T C 0.617 175.316 174.700 -0.002 0.000 1.014 1449 T CA -0.624 61.471 62.100 -0.009 0.000 1.051 1449 T CB 2.330 71.169 68.868 -0.049 0.000 1.028 1449 T HN 0.024 nan 8.240 nan 0.000 0.485 1450 G N 0.340 109.157 108.800 0.028 0.000 2.795 1450 G HA2 0.804 4.776 3.960 0.020 0.000 0.267 1450 G HA3 0.804 4.776 3.960 0.020 0.000 0.267 1450 G C -1.331 173.628 174.900 0.098 0.000 1.362 1450 G CA -0.707 44.454 45.100 0.102 0.000 1.048 1450 G HN 0.794 nan 8.290 nan 0.000 0.547 1451 I N 0.072 120.730 120.570 0.146 0.000 2.685 1451 I HA 0.344 4.526 4.170 0.020 0.000 0.289 1451 I C 0.152 176.319 176.117 0.084 0.000 1.292 1451 I CA -0.664 60.700 61.300 0.108 0.000 1.050 1451 I CB 1.918 40.007 38.000 0.149 0.000 1.301 1451 I HN 0.726 nan 8.210 nan 0.000 0.425 1452 S N 4.210 119.939 115.700 0.049 0.000 2.600 1452 S HA 0.174 4.655 4.470 0.020 0.000 0.265 1452 S C 1.083 175.701 174.600 0.030 0.000 1.325 1452 S CA 0.412 58.631 58.200 0.032 0.000 1.002 1452 S CB 1.747 64.959 63.200 0.020 0.000 0.921 1452 S HN 0.730 nan 8.310 nan 0.000 0.554 1453 S N 1.344 117.054 115.700 0.017 0.000 2.359 1453 S HA -0.140 4.342 4.470 0.020 0.000 0.224 1453 S C 1.818 176.432 174.600 0.023 0.000 1.035 1453 S CA 1.691 59.899 58.200 0.014 0.000 1.018 1453 S CB -0.632 62.570 63.200 0.004 0.000 0.876 1453 S HN 0.792 nan 8.310 nan 0.000 0.448 1454 K N 0.609 121.021 120.400 0.020 0.000 2.147 1454 K HA 0.001 4.333 4.320 0.020 0.000 0.205 1454 K C 2.242 178.859 176.600 0.029 0.000 1.049 1454 K CA 1.093 57.394 56.287 0.023 0.000 0.936 1454 K CB -0.259 32.251 32.500 0.016 0.000 0.722 1454 K HN 0.403 nan 8.250 nan 0.000 0.446 1455 A N 0.869 123.707 122.820 0.030 0.000 1.929 1455 A HA -0.132 4.200 4.320 0.020 0.000 0.216 1455 A C 2.054 179.671 177.584 0.055 0.000 1.176 1455 A CA 1.125 53.183 52.037 0.034 0.000 0.628 1455 A CB -0.288 18.730 19.000 0.029 0.000 0.816 1455 A HN 0.193 nan 8.150 nan 0.000 0.444 1456 M N -0.018 119.619 119.600 0.063 0.000 2.229 1456 M HA -0.042 4.450 4.480 0.020 0.000 0.264 1456 M C 2.216 178.569 176.300 0.088 0.000 1.063 1456 M CA 1.893 57.243 55.300 0.084 0.000 1.114 1456 M CB -0.671 31.973 32.600 0.073 0.000 1.387 1456 M HN 0.391 nan 8.290 nan 0.000 0.420 1457 S N -0.238 115.502 115.700 0.068 0.000 2.368 1457 S HA -0.095 4.387 4.470 0.020 0.000 0.224 1457 S C 1.940 176.592 174.600 0.086 0.000 1.029 1457 S CA 1.426 59.668 58.200 0.070 0.000 0.988 1457 S CB -0.432 62.798 63.200 0.050 0.000 0.838 1457 S HN 0.556 nan 8.310 nan 0.000 0.462 1458 I N 1.400 122.015 120.570 0.075 0.000 2.179 1458 I HA -0.188 3.994 4.170 0.020 0.000 0.242 1458 I C 2.602 178.794 176.117 0.126 0.000 1.088 1458 I CA 1.204 62.553 61.300 0.082 0.000 1.357 1458 I CB -0.266 37.762 38.000 0.047 0.000 1.051 1458 I HN 0.333 nan 8.210 nan 0.000 0.409 1459 M N -0.090 119.586 119.600 0.127 0.000 2.108 1459 M HA -0.251 4.241 4.480 0.020 0.000 0.261 1459 M C 2.134 178.575 176.300 0.235 0.000 1.066 1459 M CA 1.748 57.164 55.300 0.193 0.000 1.107 1459 M CB -1.786 30.912 32.600 0.162 0.000 1.356 1459 M HN 0.265 nan 8.290 nan 0.000 0.406 1460 N N 0.399 119.214 118.700 0.192 0.000 2.104 1460 N HA -0.105 4.647 4.740 0.020 0.000 0.190 1460 N C 1.597 177.216 175.510 0.182 0.000 1.024 1460 N CA 1.863 55.039 53.050 0.210 0.000 0.853 1460 N CB -0.063 38.537 38.487 0.189 0.000 1.008 1460 N HN 0.223 nan 8.380 nan 0.000 0.424 1461 S N -0.414 115.383 115.700 0.162 0.000 2.368 1461 S HA -0.110 4.372 4.470 0.020 0.000 0.225 1461 S C 1.625 176.323 174.600 0.163 0.000 1.030 1461 S CA 0.958 59.243 58.200 0.142 0.000 0.999 1461 S CB -0.557 62.718 63.200 0.125 0.000 0.844 1461 S HN 0.505 nan 8.310 nan 0.000 0.459 1462 F N 2.470 122.442 119.950 0.038 0.000 2.134 1462 F HA -0.105 4.424 4.527 0.003 0.000 0.299 1462 F C 2.109 177.907 175.800 -0.003 0.000 1.097 1462 F CA 0.966 58.977 58.000 0.019 0.000 1.264 1462 F CB -0.621 38.387 39.000 0.015 0.000 1.001 1462 F HN -0.032 nan 8.300 nan 0.000 0.479 1463 V N 1.017 120.829 119.914 -0.170 0.000 2.358 1463 V HA -0.289 3.843 4.120 0.020 0.000 0.246 1463 V C 2.328 178.238 176.094 -0.307 0.000 1.047 1463 V CA 2.084 64.125 62.300 -0.432 0.000 1.035 1463 V CB -0.775 30.778 31.823 -0.450 0.000 0.658 1463 V HN 0.384 nan 8.190 nan 0.000 0.452 1464 N N 0.152 118.808 118.700 -0.073 0.000 2.120 1464 N HA -0.190 4.562 4.740 0.020 0.000 0.188 1464 N C 1.691 177.223 175.510 0.035 0.000 1.024 1464 N CA 1.816 54.908 53.050 0.070 0.000 0.852 1464 N CB -0.385 38.192 38.487 0.149 0.000 1.003 1464 N HN 0.528 nan 8.380 nan 0.000 0.424 1465 D N 0.784 121.173 120.400 -0.018 0.000 2.092 1465 D HA -0.095 4.557 4.640 0.020 0.000 0.193 1465 D C 1.945 178.188 176.300 -0.096 0.000 0.994 1465 D CA 0.767 54.750 54.000 -0.028 0.000 0.828 1465 D CB -0.104 40.703 40.800 0.011 0.000 0.963 1465 D HN -0.050 nan 8.370 nan 0.000 0.450 1466 V N 0.325 120.098 119.914 -0.236 0.000 2.407 1466 V HA -0.175 3.957 4.120 0.020 0.000 0.248 1466 V C 2.251 178.269 176.094 -0.126 0.000 1.055 1466 V CA 1.534 63.691 62.300 -0.238 0.000 1.049 1466 V CB -0.732 30.829 31.823 -0.436 0.000 0.662 1466 V HN 0.214 nan 8.190 nan 0.000 0.455 1467 F N 1.562 121.376 119.950 -0.227 0.000 2.146 1467 F HA -0.135 4.403 4.527 0.018 0.000 0.298 1467 F C 2.346 178.089 175.800 -0.096 0.000 1.096 1467 F CA 2.114 60.020 58.000 -0.157 0.000 1.275 1467 F CB -0.242 38.671 39.000 -0.145 0.000 1.008 1467 F HN 0.169 nan 8.300 nan 0.000 0.480 1468 E N 0.675 120.782 120.200 -0.156 0.000 2.038 1468 E HA -0.213 4.149 4.350 0.020 0.000 0.195 1468 E C 2.344 178.806 176.600 -0.229 0.000 1.000 1468 E CA 1.836 58.107 56.400 -0.215 0.000 0.803 1468 E CB -0.267 29.397 29.700 -0.061 0.000 0.750 1468 E HN 0.396 nan 8.360 nan 0.000 0.448 1469 R N -0.171 120.236 120.500 -0.155 0.000 2.105 1469 R HA -0.103 4.248 4.340 0.020 0.000 0.239 1469 R C 2.568 178.768 176.300 -0.166 0.000 1.135 1469 R CA 1.581 57.604 56.100 -0.128 0.000 0.967 1469 R CB -0.476 29.774 30.300 -0.083 0.000 0.861 1469 R HN 0.295 nan 8.270 nan 0.000 0.442 1470 I N 0.429 120.870 120.570 -0.214 0.000 2.233 1470 I HA -0.208 3.974 4.170 0.020 0.000 0.243 1470 I C 2.587 178.533 176.117 -0.285 0.000 1.093 1470 I CA 1.115 62.286 61.300 -0.214 0.000 1.380 1470 I CB -0.319 37.578 38.000 -0.172 0.000 1.067 1470 I HN 0.181 nan 8.210 nan 0.000 0.413 1471 A N 0.758 123.286 122.820 -0.487 0.000 1.930 1471 A HA -0.091 4.241 4.320 0.020 0.000 0.217 1471 A C 2.398 179.820 177.584 -0.271 0.000 1.175 1471 A CA 1.738 53.509 52.037 -0.443 0.000 0.627 1471 A CB -1.359 17.225 19.000 -0.694 0.000 0.815 1471 A HN 0.457 nan 8.150 nan 0.000 0.443 1472 G N -0.274 108.377 108.800 -0.247 0.000 2.433 1472 G HA2 -0.270 3.702 3.960 0.020 0.000 0.216 1472 G HA3 -0.270 3.702 3.960 0.020 0.000 0.216 1472 G C 1.469 176.279 174.900 -0.151 0.000 1.186 1472 G CA 1.366 46.364 45.100 -0.169 0.000 0.779 1472 G HN 0.559 nan 8.290 nan 0.000 0.543 1473 E N 0.965 121.083 120.200 -0.137 0.000 2.077 1473 E HA 0.014 4.375 4.350 0.020 0.000 0.193 1473 E C 2.671 179.193 176.600 -0.129 0.000 0.989 1473 E CA 1.489 57.821 56.400 -0.113 0.000 0.800 1473 E CB -0.587 29.067 29.700 -0.077 0.000 0.746 1473 E HN 0.294 nan 8.360 nan 0.000 0.452 1474 A N 0.150 122.893 122.820 -0.128 0.000 1.933 1474 A HA -0.186 4.145 4.320 0.020 0.000 0.218 1474 A C 2.370 179.881 177.584 -0.122 0.000 1.175 1474 A CA 2.230 54.200 52.037 -0.111 0.000 0.628 1474 A CB -0.859 18.080 19.000 -0.103 0.000 0.814 1474 A HN 0.433 nan 8.150 nan 0.000 0.444 1475 S N -0.609 115.010 115.700 -0.136 0.000 2.414 1475 S HA -0.069 4.413 4.470 0.020 0.000 0.227 1475 S C 1.966 176.461 174.600 -0.176 0.000 1.022 1475 S CA 0.799 58.927 58.200 -0.121 0.000 0.958 1475 S CB -0.354 62.788 63.200 -0.097 0.000 0.797 1475 S HN 0.584 nan 8.310 nan 0.000 0.493 1476 R N 0.906 121.251 120.500 -0.259 0.000 2.073 1476 R HA 0.090 4.442 4.340 0.020 0.000 0.234 1476 R C 2.336 178.214 176.300 -0.703 0.000 1.134 1476 R CA 1.601 57.397 56.100 -0.508 0.000 0.952 1476 R CB -0.784 29.234 30.300 -0.471 0.000 0.850 1476 R HN 0.380 nan 8.270 nan 0.000 0.433 1477 L N 0.193 121.185 121.223 -0.385 0.000 1.990 1477 L HA -0.288 4.064 4.340 0.020 0.000 0.213 1477 L C 2.691 179.489 176.870 -0.121 0.000 1.072 1477 L CA 1.605 56.329 54.840 -0.193 0.000 0.755 1477 L CB -0.651 41.373 42.059 -0.058 0.000 0.889 1477 L HN 0.305 nan 8.230 nan 0.000 0.432 1478 A N -1.029 121.730 122.820 -0.101 0.000 1.892 1478 A HA -0.330 4.001 4.320 0.020 0.000 0.218 1478 A C 2.288 179.856 177.584 -0.028 0.000 1.188 1478 A CA 2.151 54.158 52.037 -0.049 0.000 0.631 1478 A CB -1.033 17.938 19.000 -0.048 0.000 0.822 1478 A HN 0.563 nan 8.150 nan 0.000 0.447 1479 H N -1.548 117.425 119.070 -0.161 0.000 2.353 1479 H HA -0.173 4.396 4.556 0.021 0.000 0.300 1479 H C 1.920 177.244 175.328 -0.007 0.000 1.090 1479 H CA 2.133 58.115 56.048 -0.110 0.000 1.327 1479 H CB -0.370 29.297 29.762 -0.158 0.000 1.383 1479 H HN 0.540 nan 8.280 nan 0.000 0.508 1480 Y N 1.090 121.519 120.300 0.216 0.000 2.207 1480 Y HA -0.133 4.428 4.550 0.017 0.000 0.287 1480 Y C 2.050 177.989 175.900 0.065 0.000 1.156 1480 Y CA 0.961 59.146 58.100 0.141 0.000 1.182 1480 Y CB -0.556 37.944 38.460 0.067 0.000 0.979 1480 Y HN 0.293 nan 8.280 nan 0.000 0.521 1481 N N 0.631 119.440 118.700 0.182 0.000 2.346 1481 N HA 0.003 4.755 4.740 0.020 0.000 0.225 1481 N C -0.210 175.314 175.510 0.024 0.000 1.144 1481 N CA 0.101 53.205 53.050 0.089 0.000 0.837 1481 N CB -0.067 38.461 38.487 0.069 0.000 1.069 1481 N HN 0.270 nan 8.380 nan 0.000 0.487 1482 K N 0.789 121.181 120.400 -0.014 0.000 3.156 1482 K HA -0.213 4.118 4.320 0.020 0.000 0.266 1482 K C -0.437 176.125 176.600 -0.063 0.000 0.966 1482 K CA 0.787 57.029 56.287 -0.075 0.000 0.719 1482 K CB -0.679 31.796 32.500 -0.041 0.000 1.333 1482 K HN 0.289 nan 8.250 nan 0.000 0.468 1483 R N -0.875 119.588 120.500 -0.062 0.000 2.854 1483 R HA 0.330 4.682 4.340 0.020 0.000 0.271 1483 R C 0.859 177.128 176.300 -0.053 0.000 0.994 1483 R CA -0.357 55.716 56.100 -0.044 0.000 0.945 1483 R CB 1.589 31.875 30.300 -0.023 0.000 1.194 1483 R HN 0.149 nan 8.270 nan 0.000 0.476 1484 S N -1.393 114.284 115.700 -0.038 0.000 2.526 1484 S HA 0.077 4.558 4.470 0.020 0.000 0.220 1484 S C 0.439 175.026 174.600 -0.022 0.000 1.017 1484 S CA -0.199 57.981 58.200 -0.033 0.000 0.930 1484 S CB 0.450 63.633 63.200 -0.028 0.000 0.856 1484 S HN 0.516 nan 8.310 nan 0.000 0.497 1485 T N 3.343 117.886 114.554 -0.019 0.000 2.795 1485 T HA 0.532 4.894 4.350 0.020 0.000 0.282 1485 T C -0.216 174.474 174.700 -0.017 0.000 0.980 1485 T CA -0.438 61.654 62.100 -0.013 0.000 1.012 1485 T CB 1.148 70.011 68.868 -0.008 0.000 0.936 1485 T HN 0.222 nan 8.240 nan 0.000 0.457 1486 I N 4.485 125.045 120.570 -0.017 0.000 2.291 1486 I HA 0.217 4.399 4.170 0.020 0.000 0.292 1486 I C 1.249 177.358 176.117 -0.014 0.000 1.064 1486 I CA -0.474 60.813 61.300 -0.022 0.000 1.269 1486 I CB 0.355 38.340 38.000 -0.026 0.000 1.418 1486 I HN 0.714 nan 8.210 nan 0.000 0.485 1487 T N 0.988 115.534 114.554 -0.014 0.000 2.923 1487 T HA 0.200 4.561 4.350 0.020 0.000 0.281 1487 T C 1.267 175.959 174.700 -0.013 0.000 0.995 1487 T CA -0.261 61.833 62.100 -0.010 0.000 0.985 1487 T CB 1.685 70.550 68.868 -0.005 0.000 1.114 1487 T HN 0.563 nan 8.240 nan 0.000 0.548 1488 S N 0.034 115.726 115.700 -0.013 0.000 2.442 1488 S HA -0.158 4.324 4.470 0.020 0.000 0.236 1488 S C 2.002 176.596 174.600 -0.011 0.000 1.007 1488 S CA 0.846 59.037 58.200 -0.016 0.000 0.965 1488 S CB -0.693 62.497 63.200 -0.017 0.000 0.773 1488 S HN 0.831 nan 8.310 nan 0.000 0.504 1489 R N 1.298 121.794 120.500 -0.007 0.000 2.115 1489 R HA -0.014 4.338 4.340 0.020 0.000 0.230 1489 R C 1.891 178.186 176.300 -0.008 0.000 1.111 1489 R CA 1.459 57.556 56.100 -0.004 0.000 0.976 1489 R CB -0.235 30.066 30.300 0.000 0.000 0.870 1489 R HN 0.347 nan 8.270 nan 0.000 0.445 1490 E N 0.278 120.470 120.200 -0.014 0.000 2.107 1490 E HA -0.069 4.293 4.350 0.020 0.000 0.191 1490 E C 1.738 178.320 176.600 -0.029 0.000 0.982 1490 E CA 0.873 57.260 56.400 -0.022 0.000 0.809 1490 E CB -0.036 29.644 29.700 -0.033 0.000 0.756 1490 E HN 0.267 nan 8.360 nan 0.000 0.459 1491 I N 0.892 121.444 120.570 -0.029 0.000 2.286 1491 I HA -0.261 3.920 4.170 0.020 0.000 0.248 1491 I C 2.382 178.484 176.117 -0.025 0.000 1.115 1491 I CA 1.393 62.674 61.300 -0.033 0.000 1.392 1491 I CB -0.974 37.012 38.000 -0.023 0.000 1.065 1491 I HN 0.267 nan 8.210 nan 0.000 0.418 1492 Q N 0.592 120.383 119.800 -0.016 0.000 2.046 1492 Q HA -0.167 4.185 4.340 0.020 0.000 0.200 1492 Q C 2.149 178.144 176.000 -0.009 0.000 0.975 1492 Q CA 2.269 58.066 55.803 -0.010 0.000 0.836 1492 Q CB 0.084 28.819 28.738 -0.005 0.000 0.896 1492 Q HN 0.406 nan 8.270 nan 0.000 0.428 1493 T N 0.644 115.193 114.554 -0.008 0.000 2.746 1493 T HA -0.103 4.259 4.350 0.020 0.000 0.267 1493 T C 1.784 176.480 174.700 -0.007 0.000 1.039 1493 T CA 1.131 63.230 62.100 -0.002 0.000 1.142 1493 T CB -0.391 68.480 68.868 0.006 0.000 0.866 1493 T HN 0.465 nan 8.240 nan 0.000 0.444 1494 A N 0.975 123.784 122.820 -0.019 0.000 1.940 1494 A HA -0.084 4.248 4.320 0.020 0.000 0.219 1494 A C 2.570 180.138 177.584 -0.027 0.000 1.176 1494 A CA 1.437 53.456 52.037 -0.030 0.000 0.631 1494 A CB -1.048 17.919 19.000 -0.055 0.000 0.814 1494 A HN 0.366 nan 8.150 nan 0.000 0.446 1495 V N -0.261 119.639 119.914 -0.023 0.000 2.358 1495 V HA -0.243 3.889 4.120 0.020 0.000 0.246 1495 V C 2.602 178.689 176.094 -0.011 0.000 1.047 1495 V CA 2.191 64.481 62.300 -0.017 0.000 1.035 1495 V CB -0.748 31.067 31.823 -0.012 0.000 0.658 1495 V HN 0.535 nan 8.190 nan 0.000 0.452 1496 R N -0.548 119.946 120.500 -0.010 0.000 2.152 1496 R HA -0.056 4.295 4.340 0.020 0.000 0.232 1496 R C 2.164 178.461 176.300 -0.005 0.000 1.117 1496 R CA 1.167 57.262 56.100 -0.008 0.000 0.981 1496 R CB -0.255 30.042 30.300 -0.006 0.000 0.870 1496 R HN 0.435 nan 8.270 nan 0.000 0.451 1497 L N -0.111 121.110 121.223 -0.004 0.000 2.270 1497 L HA -0.060 4.292 4.340 0.020 0.000 0.210 1497 L C 1.904 178.772 176.870 -0.003 0.000 1.104 1497 L CA 0.767 55.607 54.840 -0.000 0.000 0.804 1497 L CB -0.016 42.046 42.059 0.005 0.000 0.937 1497 L HN 0.171 nan 8.230 nan 0.000 0.450 1498 L N -0.920 120.298 121.223 -0.008 0.000 2.354 1498 L HA 0.109 4.460 4.340 0.020 0.000 0.212 1498 L C 0.571 177.443 176.870 0.003 0.000 1.091 1498 L CA 0.143 54.980 54.840 -0.006 0.000 0.828 1498 L CB 0.229 42.276 42.059 -0.019 0.000 0.973 1498 L HN 0.085 nan 8.230 nan 0.000 0.461 1499 L N 0.021 121.245 121.223 0.003 0.000 2.334 1499 L HA 0.422 4.773 4.340 0.020 0.000 0.275 1499 L C -2.298 174.574 176.870 0.003 0.000 1.036 1499 L CA -2.006 52.840 54.840 0.010 0.000 0.807 1499 L CB 0.821 42.888 42.059 0.012 0.000 1.231 1499 L HN -0.251 nan 8.230 nan 0.000 0.438 1500 P HA 0.132 nan 4.420 nan 0.000 0.281 1500 P C 0.820 178.110 177.300 -0.016 0.000 1.252 1500 P CA -0.005 63.094 63.100 -0.001 0.000 0.778 1500 P CB 1.336 33.040 31.700 0.006 0.000 0.895 1501 G N 3.490 112.275 108.800 -0.025 0.000 3.697 1501 G HA2 -0.437 3.535 3.960 0.020 0.000 0.307 1501 G HA3 -0.437 3.535 3.960 0.020 0.000 0.307 1501 G C 1.476 176.326 174.900 -0.083 0.000 1.169 1501 G CA 1.485 46.558 45.100 -0.045 0.000 1.169 1501 G HN 0.480 nan 8.290 nan 0.000 1.307 1502 E N -0.155 119.989 120.200 -0.093 0.000 2.051 1502 E HA -0.016 4.346 4.350 0.020 0.000 0.192 1502 E C 2.669 179.143 176.600 -0.210 0.000 0.991 1502 E CA 0.763 57.050 56.400 -0.188 0.000 0.799 1502 E CB -0.532 29.108 29.700 -0.100 0.000 0.748 1502 E HN 0.309 nan 8.360 nan 0.000 0.449 1503 L N 0.274 121.461 121.223 -0.059 0.000 2.013 1503 L HA -0.188 4.164 4.340 0.020 0.000 0.212 1503 L C 2.167 179.026 176.870 -0.019 0.000 1.073 1503 L CA 2.205 57.050 54.840 0.008 0.000 0.753 1503 L CB -1.316 40.763 42.059 0.034 0.000 0.890 1503 L HN 0.179 nan 8.230 nan 0.000 0.432 1504 A N -1.021 121.774 122.820 -0.043 0.000 1.877 1504 A HA -0.261 4.070 4.320 0.020 0.000 0.216 1504 A C 2.414 179.961 177.584 -0.061 0.000 1.186 1504 A CA 1.889 53.904 52.037 -0.036 0.000 0.620 1504 A CB -0.549 18.433 19.000 -0.031 0.000 0.822 1504 A HN 0.439 nan 8.150 nan 0.000 0.443 1505 K N -0.617 119.701 120.400 -0.138 0.000 2.000 1505 K HA -0.290 4.041 4.320 0.020 0.000 0.218 1505 K C 1.880 178.417 176.600 -0.105 0.000 1.053 1505 K CA 2.266 58.451 56.287 -0.171 0.000 0.946 1505 K CB -0.504 31.809 32.500 -0.311 0.000 0.723 1505 K HN 0.743 nan 8.250 nan 0.000 0.446 1506 H N -0.516 118.559 119.070 0.009 0.000 2.353 1506 H HA -0.089 4.478 4.556 0.019 0.000 0.300 1506 H C 2.146 177.479 175.328 0.009 0.000 1.090 1506 H CA 1.015 57.069 56.048 0.009 0.000 1.327 1506 H CB -0.089 29.679 29.762 0.011 0.000 1.383 1506 H HN 0.461 nan 8.280 nan 0.000 0.508 1507 A N 0.708 123.595 122.820 0.112 0.000 1.883 1507 A HA -0.181 4.151 4.320 0.020 0.000 0.217 1507 A C 2.627 180.237 177.584 0.043 0.000 1.186 1507 A CA 1.805 53.881 52.037 0.066 0.000 0.624 1507 A CB -1.007 18.018 19.000 0.042 0.000 0.822 1507 A HN 0.239 nan 8.150 nan 0.000 0.444 1508 V N -0.406 119.525 119.914 0.028 0.000 2.287 1508 V HA -0.252 3.880 4.120 0.020 0.000 0.248 1508 V C 2.871 178.981 176.094 0.028 0.000 1.053 1508 V CA 2.483 64.794 62.300 0.018 0.000 1.027 1508 V CB -0.722 31.105 31.823 0.006 0.000 0.646 1508 V HN 0.704 nan 8.190 nan 0.000 0.447 1509 S N -0.738 114.989 115.700 0.045 0.000 2.365 1509 S HA -0.246 4.236 4.470 0.020 0.000 0.225 1509 S C 1.995 176.622 174.600 0.045 0.000 1.039 1509 S CA 1.809 60.042 58.200 0.054 0.000 1.033 1509 S CB -0.325 62.931 63.200 0.093 0.000 0.887 1509 S HN 0.645 nan 8.310 nan 0.000 0.447 1510 E N 0.373 120.603 120.200 0.050 0.000 2.153 1510 E HA -0.055 4.306 4.350 0.020 0.000 0.194 1510 E C 2.156 178.768 176.600 0.020 0.000 0.988 1510 E CA 1.054 57.473 56.400 0.033 0.000 0.811 1510 E CB -0.931 28.790 29.700 0.034 0.000 0.746 1510 E HN 0.651 nan 8.360 nan 0.000 0.466 1511 G N 0.624 109.434 108.800 0.017 0.000 2.404 1511 G HA2 -0.207 3.765 3.960 0.020 0.000 0.214 1511 G HA3 -0.207 3.765 3.960 0.020 0.000 0.214 1511 G C 1.700 176.604 174.900 0.007 0.000 1.189 1511 G CA 1.230 46.334 45.100 0.005 0.000 0.789 1511 G HN 0.223 nan 8.290 nan 0.000 0.533 1512 T N 0.489 115.052 114.554 0.014 0.000 2.720 1512 T HA -0.110 4.252 4.350 0.020 0.000 0.268 1512 T C 2.211 176.924 174.700 0.023 0.000 1.037 1512 T CA 1.534 63.644 62.100 0.017 0.000 1.144 1512 T CB -0.141 68.738 68.868 0.019 0.000 0.864 1512 T HN 0.316 nan 8.240 nan 0.000 0.444 1513 K N 0.736 121.150 120.400 0.024 0.000 2.147 1513 K HA -0.018 4.314 4.320 0.020 0.000 0.205 1513 K C 2.437 179.057 176.600 0.033 0.000 1.049 1513 K CA 1.123 57.427 56.287 0.027 0.000 0.936 1513 K CB -0.213 32.302 32.500 0.024 0.000 0.722 1513 K HN 0.320 nan 8.250 nan 0.000 0.446 1514 A N 0.304 123.139 122.820 0.025 0.000 1.898 1514 A HA -0.052 4.280 4.320 0.020 0.000 0.214 1514 A C 2.176 179.791 177.584 0.051 0.000 1.183 1514 A CA 1.020 53.075 52.037 0.030 0.000 0.622 1514 A CB -0.433 18.566 19.000 -0.001 0.000 0.824 1514 A HN 0.126 nan 8.150 nan 0.000 0.444 1515 V N -0.170 119.760 119.914 0.027 0.000 2.261 1515 V HA -0.249 3.883 4.120 0.020 0.000 0.246 1515 V C 2.752 178.914 176.094 0.113 0.000 1.047 1515 V CA 2.562 64.892 62.300 0.050 0.000 1.015 1515 V CB -1.255 30.580 31.823 0.020 0.000 0.642 1515 V HN 0.597 nan 8.190 nan 0.000 0.446 1516 T N -0.353 114.245 114.554 0.075 0.000 2.580 1516 T HA -0.334 4.028 4.350 0.020 0.000 0.265 1516 T C 1.960 176.710 174.700 0.083 0.000 1.063 1516 T CA 2.246 64.388 62.100 0.069 0.000 1.170 1516 T CB -0.344 68.551 68.868 0.045 0.000 0.863 1516 T HN 0.448 nan 8.240 nan 0.000 0.418 1517 K N -0.449 119.999 120.400 0.079 0.000 2.218 1517 K HA -0.196 4.136 4.320 0.020 0.000 0.205 1517 K C 2.131 178.798 176.600 0.112 0.000 1.046 1517 K CA 1.436 57.769 56.287 0.076 0.000 0.933 1517 K CB -0.231 32.310 32.500 0.068 0.000 0.728 1517 K HN 0.525 nan 8.250 nan 0.000 0.454 1518 Y N 0.691 120.994 120.300 0.005 0.000 2.314 1518 Y HA -0.051 4.512 4.550 0.021 0.000 0.294 1518 Y C 2.001 177.903 175.900 0.004 0.000 1.119 1518 Y CA 1.595 59.697 58.100 0.004 0.000 1.179 1518 Y CB -0.242 38.220 38.460 0.004 0.000 1.025 1518 Y HN -0.008 nan 8.280 nan 0.000 0.541 1519 T N -0.207 114.456 114.554 0.182 0.000 2.720 1519 T HA -0.132 4.230 4.350 0.020 0.000 0.268 1519 T C 0.953 175.639 174.700 -0.024 0.000 1.037 1519 T CA 1.594 63.740 62.100 0.078 0.000 1.144 1519 T CB -0.450 68.474 68.868 0.093 0.000 0.864 1519 T HN 0.204 nan 8.240 nan 0.000 0.444 1520 S N 1.747 117.441 115.700 -0.010 0.000 3.363 1520 S HA 0.698 5.180 4.470 0.020 0.000 0.267 1520 S C 0.063 174.630 174.600 -0.055 0.000 1.288 1520 S CA -0.630 57.554 58.200 -0.026 0.000 0.948 1520 S CB 0.133 63.332 63.200 -0.003 0.000 1.397 1520 S HN 0.630 nan 8.310 nan 0.000 0.493 1521 A N 2.498 125.261 122.820 -0.095 0.000 2.483 1521 A HA 0.826 5.158 4.320 0.020 0.000 0.306 1521 A C -1.132 176.385 177.584 -0.110 0.000 1.137 1521 A CA -0.864 51.107 52.037 -0.109 0.000 0.626 1521 A CB 1.222 20.125 19.000 -0.162 0.000 1.352 1521 A HN 0.449 nan 8.150 nan 0.000 0.508 1522 K N 0.000 120.339 120.400 -0.101 0.000 2.780 1522 K HA 0.000 4.332 4.320 0.020 0.000 0.191 1522 K CA 0.000 56.239 56.287 -0.081 0.000 0.838 1522 K CB 0.000 32.470 32.500 -0.051 0.000 1.064 1522 K HN 0.000 nan 8.250 nan 0.000 0.543