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 1m1a_1_H DATA FIRST_RESID 1429 DATA SEQUENCE TRKESYAIYV YKVLKQVHPD TGISSKAMSI MNSFVNDVFE RIAGEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TSA 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 2.356 122.846 120.500 -0.018 0.000 2.446 1430 R HA 0.284 4.624 4.340 0.001 0.000 0.314 1430 R C -0.606 175.680 176.300 -0.025 0.000 1.003 1430 R CA 0.293 56.380 56.100 -0.022 0.000 1.018 1430 R CB 0.261 30.547 30.300 -0.023 0.000 0.945 1430 R HN 0.011 nan 8.270 nan 0.000 0.419 1431 K N 4.580 124.964 120.400 -0.027 0.000 2.621 1431 K HA 0.139 4.459 4.320 0.001 0.000 0.233 1431 K C -0.891 175.687 176.600 -0.036 0.000 0.972 1431 K CA -0.392 55.878 56.287 -0.028 0.000 0.988 1431 K CB 1.081 33.569 32.500 -0.020 0.000 1.187 1431 K HN 0.683 nan 8.250 nan 0.000 0.471 1432 E N 0.859 121.029 120.200 -0.052 0.000 2.438 1432 E HA 0.080 4.431 4.350 0.001 0.000 0.261 1432 E C -0.113 176.442 176.600 -0.075 0.000 1.103 1432 E CA 0.431 56.785 56.400 -0.075 0.000 0.959 1432 E CB 0.784 30.416 29.700 -0.114 0.000 0.958 1432 E HN 0.597 nan 8.360 nan 0.000 0.447 1433 S N 0.848 116.492 115.700 -0.093 0.000 2.627 1433 S HA 0.182 4.652 4.470 0.001 0.000 0.268 1433 S C -1.180 173.409 174.600 -0.019 0.000 1.130 1433 S CA -0.705 57.472 58.200 -0.038 0.000 0.819 1433 S CB 0.160 63.380 63.200 0.034 0.000 1.100 1433 S HN 0.497 nan 8.310 nan 0.000 0.465 1434 Y N 1.439 121.829 120.300 0.151 0.000 2.485 1434 Y HA 0.436 4.987 4.550 0.001 0.000 0.260 1434 Y C 2.300 178.371 175.900 0.286 0.000 1.173 1434 Y CA 0.297 58.577 58.100 0.301 0.000 1.252 1434 Y CB -0.166 38.398 38.460 0.173 0.000 1.123 1434 Y HN 0.830 nan 8.280 nan 0.000 0.524 1435 A N 1.444 124.423 122.820 0.265 0.000 1.884 1435 A HA -0.278 4.043 4.320 0.001 0.000 0.219 1435 A C 2.195 179.849 177.584 0.117 0.000 1.197 1435 A CA 2.515 54.653 52.037 0.167 0.000 0.637 1435 A CB -1.121 17.928 19.000 0.082 0.000 0.827 1435 A HN 0.625 nan 8.150 nan 0.000 0.450 1436 I N -3.327 117.210 120.570 -0.055 0.000 2.127 1436 I HA -0.315 3.856 4.170 0.001 0.000 0.241 1436 I C 2.435 178.515 176.117 -0.061 0.000 1.075 1436 I CA 2.228 63.427 61.300 -0.168 0.000 1.334 1436 I CB -1.103 36.649 38.000 -0.414 0.000 1.040 1436 I HN 0.366 nan 8.210 nan 0.000 0.405 1437 Y N 1.742 122.128 120.300 0.142 0.000 2.165 1437 Y HA -0.158 4.392 4.550 0.001 0.000 0.286 1437 Y C 2.832 178.822 175.900 0.150 0.000 1.155 1437 Y CA 1.579 59.768 58.100 0.148 0.000 1.164 1437 Y CB -1.412 37.151 38.460 0.171 0.000 0.978 1437 Y HN -0.023 nan 8.280 nan 0.000 0.513 1438 V N -0.619 119.498 119.914 0.339 0.000 2.282 1438 V HA -0.365 3.756 4.120 0.001 0.000 0.249 1438 V C 2.053 178.251 176.094 0.172 0.000 1.057 1438 V CA 2.201 64.635 62.300 0.222 0.000 1.032 1438 V CB -0.944 31.002 31.823 0.204 0.000 0.645 1438 V HN 0.454 nan 8.190 nan 0.000 0.447 1439 Y N 0.865 121.208 120.300 0.073 0.000 2.224 1439 Y HA -0.233 4.318 4.550 0.001 0.000 0.289 1439 Y C 2.512 178.436 175.900 0.041 0.000 1.146 1439 Y CA 1.842 59.965 58.100 0.038 0.000 1.182 1439 Y CB -0.120 38.346 38.460 0.010 0.000 0.983 1439 Y HN 0.208 nan 8.280 nan 0.000 0.524 1440 K N -0.863 119.654 120.400 0.195 0.000 2.002 1440 K HA -0.173 4.147 4.320 0.001 0.000 0.209 1440 K C 2.013 178.647 176.600 0.057 0.000 1.048 1440 K CA 1.738 58.102 56.287 0.128 0.000 0.930 1440 K CB -0.755 31.830 32.500 0.142 0.000 0.714 1440 K HN 0.142 nan 8.250 nan 0.000 0.438 1441 V N 2.150 122.111 119.914 0.079 0.000 2.324 1441 V HA -0.255 3.865 4.120 0.001 0.000 0.250 1441 V C 2.294 178.382 176.094 -0.010 0.000 1.060 1441 V CA 1.585 63.914 62.300 0.048 0.000 1.042 1441 V CB -0.467 31.398 31.823 0.071 0.000 0.650 1441 V HN 0.284 nan 8.190 nan 0.000 0.450 1442 L N 0.277 121.458 121.223 -0.071 0.000 2.012 1442 L HA -0.169 4.172 4.340 0.001 0.000 0.210 1442 L C 2.398 179.193 176.870 -0.125 0.000 1.073 1442 L CA 2.027 56.782 54.840 -0.142 0.000 0.748 1442 L CB -0.970 40.921 42.059 -0.280 0.000 0.891 1442 L HN 0.154 nan 8.230 nan 0.000 0.431 1443 K N -0.028 120.270 120.400 -0.170 0.000 2.103 1443 K HA -0.164 4.156 4.320 0.001 0.000 0.207 1443 K C 2.078 178.663 176.600 -0.024 0.000 1.048 1443 K CA 1.621 57.847 56.287 -0.100 0.000 0.930 1443 K CB -0.548 31.906 32.500 -0.077 0.000 0.716 1443 K HN 0.620 nan 8.250 nan 0.000 0.444 1444 Q N 0.122 119.919 119.800 -0.005 0.000 2.291 1444 Q HA -0.069 4.272 4.340 0.001 0.000 0.206 1444 Q C 1.868 177.881 176.000 0.021 0.000 0.976 1444 Q CA 0.887 56.697 55.803 0.013 0.000 0.875 1444 Q CB 0.151 28.903 28.738 0.023 0.000 0.927 1444 Q HN 0.067 nan 8.270 nan 0.000 0.450 1445 V N -1.168 118.772 119.914 0.042 0.000 2.788 1445 V HA -0.024 4.096 4.120 0.001 0.000 0.241 1445 V C 0.725 176.928 176.094 0.182 0.000 1.083 1445 V CA 0.756 63.123 62.300 0.110 0.000 1.103 1445 V CB 0.205 32.104 31.823 0.125 0.000 0.800 1445 V HN 0.311 nan 8.190 nan 0.000 0.476 1446 H N -0.433 118.599 119.070 -0.063 0.000 2.379 1446 H HA 0.220 4.777 4.556 0.001 0.000 0.229 1446 H C -1.929 173.356 175.328 -0.071 0.000 1.423 1446 H CA -1.431 54.581 56.048 -0.061 0.000 1.375 1446 H CB 1.435 31.158 29.762 -0.066 0.000 1.592 1446 H HN 0.233 nan 8.280 nan 0.000 0.507 1447 P HA -0.211 nan 4.420 nan 0.000 0.219 1447 P C 0.314 177.611 177.300 -0.007 0.000 1.153 1447 P CA 1.513 64.606 63.100 -0.012 0.000 0.865 1447 P CB 0.260 31.950 31.700 -0.017 0.000 0.788 1448 D N -0.703 119.695 120.400 -0.003 0.000 3.133 1448 D HA 0.182 4.823 4.640 0.001 0.000 0.288 1448 D C -0.201 176.114 176.300 0.025 0.000 1.346 1448 D CA 0.356 54.360 54.000 0.007 0.000 0.934 1448 D CB 0.022 40.820 40.800 -0.002 0.000 1.042 1448 D HN 0.098 nan 8.370 nan 0.000 0.506 1449 T N -1.157 113.409 114.554 0.021 0.000 2.923 1449 T HA 0.665 5.016 4.350 0.001 0.000 0.311 1449 T C 0.259 174.944 174.700 -0.024 0.000 1.183 1449 T CA -0.885 61.230 62.100 0.025 0.000 1.020 1449 T CB 2.447 71.362 68.868 0.077 0.000 1.165 1449 T HN 0.133 nan 8.240 nan 0.000 0.482 1450 G N 0.291 109.094 108.800 0.005 0.000 3.108 1450 G HA2 0.880 4.841 3.960 0.001 0.000 0.268 1450 G HA3 0.880 4.841 3.960 0.001 0.000 0.268 1450 G C -1.582 173.340 174.900 0.036 0.000 1.361 1450 G CA -0.847 44.279 45.100 0.043 0.000 1.047 1450 G HN 0.883 nan 8.290 nan 0.000 0.540 1451 I N 0.314 120.948 120.570 0.107 0.000 2.649 1451 I HA 0.373 4.544 4.170 0.001 0.000 0.289 1451 I C 0.453 176.619 176.117 0.083 0.000 1.222 1451 I CA -0.692 60.653 61.300 0.076 0.000 1.046 1451 I CB 1.938 39.984 38.000 0.077 0.000 1.272 1451 I HN 0.778 nan 8.210 nan 0.000 0.425 1452 S N 4.249 119.977 115.700 0.047 0.000 2.580 1452 S HA 0.003 4.473 4.470 0.001 0.000 0.261 1452 S C 1.271 175.896 174.600 0.041 0.000 1.366 1452 S CA 0.667 58.890 58.200 0.037 0.000 0.996 1452 S CB 1.447 64.661 63.200 0.022 0.000 0.902 1452 S HN 0.814 nan 8.310 nan 0.000 0.566 1453 S N 1.293 117.011 115.700 0.030 0.000 2.345 1453 S HA -0.125 4.345 4.470 0.001 0.000 0.220 1453 S C 1.829 176.447 174.600 0.030 0.000 1.031 1453 S CA 1.527 59.743 58.200 0.027 0.000 0.996 1453 S CB -0.747 62.463 63.200 0.017 0.000 0.882 1453 S HN 0.770 nan 8.310 nan 0.000 0.445 1454 K N 0.987 121.402 120.400 0.024 0.000 2.009 1454 K HA -0.014 4.306 4.320 0.001 0.000 0.210 1454 K C 2.503 179.119 176.600 0.027 0.000 1.049 1454 K CA 1.279 57.580 56.287 0.023 0.000 0.929 1454 K CB -0.559 31.951 32.500 0.017 0.000 0.714 1454 K HN 0.459 nan 8.250 nan 0.000 0.440 1455 A N 1.282 124.116 122.820 0.022 0.000 1.917 1455 A HA -0.247 4.073 4.320 0.001 0.000 0.219 1455 A C 2.137 179.741 177.584 0.034 0.000 1.182 1455 A CA 2.022 54.069 52.037 0.017 0.000 0.633 1455 A CB -0.508 18.496 19.000 0.007 0.000 0.819 1455 A HN 0.344 nan 8.150 nan 0.000 0.448 1456 M N -0.409 119.222 119.600 0.051 0.000 2.296 1456 M HA -0.025 4.455 4.480 0.001 0.000 0.265 1456 M C 2.109 178.456 176.300 0.079 0.000 1.064 1456 M CA 2.048 57.394 55.300 0.076 0.000 1.109 1456 M CB -0.594 32.060 32.600 0.090 0.000 1.396 1456 M HN 0.325 nan 8.290 nan 0.000 0.430 1457 S N -0.090 115.647 115.700 0.062 0.000 2.368 1457 S HA -0.035 4.436 4.470 0.001 0.000 0.224 1457 S C 1.884 176.528 174.600 0.073 0.000 1.029 1457 S CA 1.324 59.563 58.200 0.064 0.000 0.988 1457 S CB -0.405 62.824 63.200 0.047 0.000 0.838 1457 S HN 0.609 nan 8.310 nan 0.000 0.462 1458 I N 1.517 122.123 120.570 0.060 0.000 2.163 1458 I HA -0.211 3.959 4.170 0.001 0.000 0.243 1458 I C 2.464 178.639 176.117 0.097 0.000 1.085 1458 I CA 1.142 62.480 61.300 0.062 0.000 1.347 1458 I CB -0.297 37.721 38.000 0.029 0.000 1.044 1458 I HN 0.345 nan 8.210 nan 0.000 0.408 1459 M N -0.044 119.608 119.600 0.087 0.000 2.149 1459 M HA -0.238 4.243 4.480 0.001 0.000 0.261 1459 M C 2.021 178.432 176.300 0.185 0.000 1.064 1459 M CA 1.734 57.113 55.300 0.131 0.000 1.102 1459 M CB -1.755 30.904 32.600 0.099 0.000 1.369 1459 M HN 0.286 nan 8.290 nan 0.000 0.408 1460 N N 0.233 119.026 118.700 0.155 0.000 2.142 1460 N HA -0.087 4.654 4.740 0.001 0.000 0.186 1460 N C 1.692 177.284 175.510 0.136 0.000 1.023 1460 N CA 1.596 54.749 53.050 0.171 0.000 0.852 1460 N CB 0.030 38.622 38.487 0.176 0.000 0.998 1460 N HN 0.149 nan 8.380 nan 0.000 0.424 1461 S N -0.260 115.517 115.700 0.128 0.000 2.359 1461 S HA -0.167 4.303 4.470 0.001 0.000 0.222 1461 S C 1.555 176.225 174.600 0.117 0.000 1.038 1461 S CA 1.270 59.536 58.200 0.110 0.000 1.051 1461 S CB -0.677 62.587 63.200 0.106 0.000 0.944 1461 S HN 0.474 nan 8.310 nan 0.000 0.433 1462 F N 2.571 122.521 119.950 0.001 0.000 2.043 1462 F HA -0.228 4.300 4.527 0.002 0.000 0.297 1462 F C 2.185 177.960 175.800 -0.042 0.000 1.118 1462 F CA 1.685 59.675 58.000 -0.016 0.000 1.202 1462 F CB -0.991 37.995 39.000 -0.022 0.000 0.965 1462 F HN 0.014 nan 8.300 nan 0.000 0.482 1463 V N 0.982 120.758 119.914 -0.229 0.000 2.392 1463 V HA -0.355 3.765 4.120 0.001 0.000 0.249 1463 V C 2.306 178.205 176.094 -0.325 0.000 1.059 1463 V CA 2.182 64.209 62.300 -0.456 0.000 1.051 1463 V CB -0.934 30.526 31.823 -0.604 0.000 0.658 1463 V HN 0.416 nan 8.190 nan 0.000 0.455 1464 N N 0.039 118.657 118.700 -0.138 0.000 2.142 1464 N HA -0.157 4.584 4.740 0.001 0.000 0.186 1464 N C 1.715 177.233 175.510 0.014 0.000 1.023 1464 N CA 1.636 54.679 53.050 -0.011 0.000 0.852 1464 N CB -0.447 38.067 38.487 0.046 0.000 0.998 1464 N HN 0.538 nan 8.380 nan 0.000 0.424 1465 D N 1.013 121.386 120.400 -0.044 0.000 2.088 1465 D HA -0.111 4.530 4.640 0.001 0.000 0.191 1465 D C 1.961 178.208 176.300 -0.089 0.000 0.992 1465 D CA 0.962 54.938 54.000 -0.040 0.000 0.831 1465 D CB -0.273 40.510 40.800 -0.029 0.000 0.973 1465 D HN -0.066 nan 8.370 nan 0.000 0.447 1466 V N 0.485 120.249 119.914 -0.250 0.000 2.392 1466 V HA -0.226 3.895 4.120 0.001 0.000 0.249 1466 V C 2.348 178.348 176.094 -0.156 0.000 1.059 1466 V CA 1.803 63.941 62.300 -0.270 0.000 1.051 1466 V CB -0.813 30.695 31.823 -0.525 0.000 0.658 1466 V HN 0.230 nan 8.190 nan 0.000 0.455 1467 F N 1.360 121.172 119.950 -0.231 0.000 2.095 1467 F HA -0.193 4.335 4.527 0.001 0.000 0.298 1467 F C 2.397 178.141 175.800 -0.094 0.000 1.104 1467 F CA 2.200 60.111 58.000 -0.149 0.000 1.232 1467 F CB -0.306 38.626 39.000 -0.113 0.000 0.987 1467 F HN 0.223 nan 8.300 nan 0.000 0.475 1468 E N 0.205 120.519 120.200 0.191 0.000 2.038 1468 E HA -0.245 4.105 4.350 0.001 0.000 0.195 1468 E C 2.301 178.874 176.600 -0.046 0.000 1.000 1468 E CA 1.581 58.044 56.400 0.106 0.000 0.803 1468 E CB -0.308 29.462 29.700 0.116 0.000 0.750 1468 E HN 0.470 nan 8.360 nan 0.000 0.448 1469 R N 0.507 120.971 120.500 -0.059 0.000 2.083 1469 R HA -0.148 4.192 4.340 0.001 0.000 0.237 1469 R C 2.480 178.712 176.300 -0.114 0.000 1.137 1469 R CA 1.320 57.378 56.100 -0.071 0.000 0.951 1469 R CB -0.555 29.708 30.300 -0.061 0.000 0.851 1469 R HN 0.242 nan 8.270 nan 0.000 0.434 1470 I N 0.859 121.325 120.570 -0.174 0.000 2.202 1470 I HA -0.241 3.930 4.170 0.001 0.000 0.242 1470 I C 2.770 178.740 176.117 -0.245 0.000 1.091 1470 I CA 1.217 62.394 61.300 -0.205 0.000 1.368 1470 I CB -0.543 37.312 38.000 -0.242 0.000 1.058 1470 I HN 0.176 nan 8.210 nan 0.000 0.410 1471 A N 1.124 123.724 122.820 -0.368 0.000 1.865 1471 A HA -0.186 4.135 4.320 0.001 0.000 0.217 1471 A C 2.448 179.930 177.584 -0.171 0.000 1.191 1471 A CA 2.190 54.026 52.037 -0.335 0.000 0.623 1471 A CB -1.602 17.147 19.000 -0.418 0.000 0.826 1471 A HN 0.469 nan 8.150 nan 0.000 0.444 1472 G N -0.656 108.072 108.800 -0.120 0.000 2.440 1472 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 1472 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 1472 G C 1.476 176.328 174.900 -0.081 0.000 1.154 1472 G CA 1.471 46.529 45.100 -0.071 0.000 0.767 1472 G HN 0.582 nan 8.290 nan 0.000 0.552 1473 E N 0.931 121.079 120.200 -0.087 0.000 2.106 1473 E HA 0.065 4.416 4.350 0.001 0.000 0.192 1473 E C 2.648 179.187 176.600 -0.103 0.000 0.984 1473 E CA 1.385 57.738 56.400 -0.077 0.000 0.806 1473 E CB -0.529 29.136 29.700 -0.058 0.000 0.750 1473 E HN 0.293 nan 8.360 nan 0.000 0.458 1474 A N -0.043 122.707 122.820 -0.117 0.000 1.898 1474 A HA -0.158 4.163 4.320 0.001 0.000 0.216 1474 A C 2.415 179.917 177.584 -0.136 0.000 1.181 1474 A CA 1.870 53.833 52.037 -0.124 0.000 0.620 1474 A CB -1.049 17.867 19.000 -0.140 0.000 0.819 1474 A HN 0.339 nan 8.150 nan 0.000 0.442 1475 S N 0.485 116.113 115.700 -0.120 0.000 2.370 1475 S HA -0.236 4.235 4.470 0.001 0.000 0.226 1475 S C 2.181 176.724 174.600 -0.095 0.000 1.033 1475 S CA 1.671 59.815 58.200 -0.094 0.000 1.011 1475 S CB -0.409 62.778 63.200 -0.021 0.000 0.852 1475 S HN 0.747 nan 8.310 nan 0.000 0.457 1476 R N 0.315 120.710 120.500 -0.175 0.000 2.193 1476 R HA 0.172 4.512 4.340 0.001 0.000 0.213 1476 R C 2.292 178.169 176.300 -0.705 0.000 1.055 1476 R CA 0.771 56.607 56.100 -0.441 0.000 0.995 1476 R CB -0.620 29.333 30.300 -0.578 0.000 0.893 1476 R HN 0.372 nan 8.270 nan 0.000 0.459 1477 L N 1.271 122.284 121.223 -0.349 0.000 2.017 1477 L HA -0.118 4.223 4.340 0.001 0.000 0.208 1477 L C 2.831 179.617 176.870 -0.139 0.000 1.073 1477 L CA 1.517 56.257 54.840 -0.167 0.000 0.745 1477 L CB -0.493 41.520 42.059 -0.076 0.000 0.894 1477 L HN 0.345 nan 8.230 nan 0.000 0.432 1478 A N -1.090 121.620 122.820 -0.184 0.000 1.902 1478 A HA -0.248 4.073 4.320 0.001 0.000 0.217 1478 A C 2.115 179.572 177.584 -0.213 0.000 1.181 1478 A CA 1.515 53.433 52.037 -0.198 0.000 0.623 1478 A CB -0.796 18.048 19.000 -0.259 0.000 0.818 1478 A HN 0.456 nan 8.150 nan 0.000 0.443 1479 H N -1.952 117.027 119.070 -0.152 0.000 2.357 1479 H HA -0.124 4.433 4.556 0.001 0.000 0.301 1479 H C 1.981 177.320 175.328 0.019 0.000 1.082 1479 H CA 1.839 57.829 56.048 -0.096 0.000 1.342 1479 H CB -0.391 29.286 29.762 -0.142 0.000 1.389 1479 H HN 0.604 nan 8.280 nan 0.000 0.511 1480 Y N 1.245 121.607 120.300 0.104 0.000 2.256 1480 Y HA -0.117 4.434 4.550 0.001 0.000 0.288 1480 Y C 1.929 177.847 175.900 0.030 0.000 1.155 1480 Y CA 0.587 58.719 58.100 0.054 0.000 1.203 1480 Y CB -0.468 38.011 38.460 0.032 0.000 0.980 1480 Y HN 0.244 nan 8.280 nan 0.000 0.530 1481 N N 0.477 119.272 118.700 0.159 0.000 2.313 1481 N HA -0.004 4.737 4.740 0.001 0.000 0.207 1481 N C -0.183 175.356 175.510 0.049 0.000 1.141 1481 N CA 0.105 53.205 53.050 0.084 0.000 0.830 1481 N CB 0.014 38.531 38.487 0.050 0.000 1.008 1481 N HN 0.225 nan 8.380 nan 0.000 0.481 1482 K N 0.604 121.042 120.400 0.063 0.000 3.156 1482 K HA -0.207 4.114 4.320 0.001 0.000 0.266 1482 K C -0.420 176.181 176.600 0.001 0.000 0.966 1482 K CA 0.558 56.871 56.287 0.044 0.000 0.719 1482 K CB -0.781 31.747 32.500 0.047 0.000 1.333 1482 K HN 0.144 nan 8.250 nan 0.000 0.468 1483 R N -0.169 120.306 120.500 -0.041 0.000 2.494 1483 R HA 0.223 4.563 4.340 0.001 0.000 0.305 1483 R C 0.803 177.031 176.300 -0.120 0.000 0.959 1483 R CA -0.193 55.867 56.100 -0.067 0.000 0.864 1483 R CB 1.249 31.508 30.300 -0.068 0.000 1.159 1483 R HN 0.209 nan 8.270 nan 0.000 0.446 1484 S N -0.452 115.196 115.700 -0.087 0.000 2.575 1484 S HA 0.122 4.593 4.470 0.001 0.000 0.215 1484 S C 0.273 174.815 174.600 -0.097 0.000 0.966 1484 S CA -0.149 57.993 58.200 -0.097 0.000 0.911 1484 S CB 0.299 63.470 63.200 -0.048 0.000 0.780 1484 S HN 0.447 nan 8.310 nan 0.000 0.514 1485 T N 2.251 116.749 114.554 -0.092 0.000 2.863 1485 T HA 0.552 4.903 4.350 0.001 0.000 0.285 1485 T C -0.614 174.032 174.700 -0.091 0.000 1.009 1485 T CA -0.516 61.538 62.100 -0.077 0.000 0.989 1485 T CB 1.526 70.364 68.868 -0.050 0.000 1.004 1485 T HN 0.183 nan 8.240 nan 0.000 0.455 1486 I N 3.914 124.433 120.570 -0.085 0.000 2.306 1486 I HA 0.271 4.442 4.170 0.001 0.000 0.288 1486 I C 1.117 177.192 176.117 -0.070 0.000 1.036 1486 I CA -0.402 60.844 61.300 -0.090 0.000 1.221 1486 I CB 0.966 38.908 38.000 -0.097 0.000 1.385 1486 I HN 0.747 nan 8.210 nan 0.000 0.472 1487 T N 0.973 115.489 114.554 -0.063 0.000 2.893 1487 T HA 0.199 4.550 4.350 0.001 0.000 0.279 1487 T C 1.260 175.926 174.700 -0.056 0.000 0.991 1487 T CA -0.154 61.916 62.100 -0.050 0.000 0.950 1487 T CB 1.428 70.274 68.868 -0.038 0.000 1.223 1487 T HN 0.510 nan 8.240 nan 0.000 0.585 1488 S N -0.784 114.887 115.700 -0.048 0.000 2.515 1488 S HA -0.003 4.468 4.470 0.001 0.000 0.231 1488 S C 1.936 176.510 174.600 -0.043 0.000 0.987 1488 S CA -0.205 57.965 58.200 -0.050 0.000 0.936 1488 S CB -0.451 62.724 63.200 -0.042 0.000 0.766 1488 S HN 0.587 nan 8.310 nan 0.000 0.528 1489 R N 1.320 121.798 120.500 -0.037 0.000 2.075 1489 R HA 0.033 4.373 4.340 0.001 0.000 0.232 1489 R C 1.917 178.193 176.300 -0.039 0.000 1.126 1489 R CA 1.585 57.667 56.100 -0.031 0.000 0.963 1489 R CB -0.512 29.773 30.300 -0.025 0.000 0.858 1489 R HN 0.442 nan 8.270 nan 0.000 0.435 1490 E N 0.422 120.591 120.200 -0.052 0.000 2.047 1490 E HA -0.096 4.255 4.350 0.001 0.000 0.191 1490 E C 1.900 178.457 176.600 -0.072 0.000 0.987 1490 E CA 0.805 57.167 56.400 -0.063 0.000 0.799 1490 E CB -0.222 29.429 29.700 -0.081 0.000 0.752 1490 E HN 0.168 nan 8.360 nan 0.000 0.449 1491 I N 0.979 121.500 120.570 -0.082 0.000 2.335 1491 I HA -0.276 3.895 4.170 0.001 0.000 0.251 1491 I C 2.383 178.456 176.117 -0.073 0.000 1.129 1491 I CA 1.440 62.682 61.300 -0.095 0.000 1.402 1491 I CB -1.092 36.848 38.000 -0.101 0.000 1.069 1491 I HN 0.267 nan 8.210 nan 0.000 0.424 1492 Q N 0.564 120.331 119.800 -0.054 0.000 2.049 1492 Q HA -0.156 4.184 4.340 0.001 0.000 0.198 1492 Q C 2.137 178.117 176.000 -0.035 0.000 0.971 1492 Q CA 2.205 57.984 55.803 -0.040 0.000 0.833 1492 Q CB 0.040 28.760 28.738 -0.030 0.000 0.896 1492 Q HN 0.400 nan 8.270 nan 0.000 0.434 1493 T N 0.746 115.281 114.554 -0.032 0.000 2.788 1493 T HA -0.121 4.230 4.350 0.001 0.000 0.268 1493 T C 1.762 176.447 174.700 -0.026 0.000 1.044 1493 T CA 1.101 63.188 62.100 -0.022 0.000 1.139 1493 T CB -0.393 68.467 68.868 -0.014 0.000 0.867 1493 T HN 0.475 nan 8.240 nan 0.000 0.454 1494 A N 1.044 123.838 122.820 -0.042 0.000 1.883 1494 A HA -0.076 4.245 4.320 0.001 0.000 0.217 1494 A C 2.577 180.132 177.584 -0.048 0.000 1.186 1494 A CA 1.471 53.477 52.037 -0.052 0.000 0.624 1494 A CB -1.090 17.860 19.000 -0.083 0.000 0.822 1494 A HN 0.355 nan 8.150 nan 0.000 0.444 1495 V N 0.152 120.035 119.914 -0.052 0.000 2.407 1495 V HA -0.266 3.855 4.120 0.001 0.000 0.248 1495 V C 2.655 178.734 176.094 -0.026 0.000 1.055 1495 V CA 2.184 64.459 62.300 -0.043 0.000 1.049 1495 V CB -0.828 30.970 31.823 -0.042 0.000 0.662 1495 V HN 0.516 nan 8.190 nan 0.000 0.455 1496 R N -0.421 120.065 120.500 -0.022 0.000 2.092 1496 R HA -0.051 4.290 4.340 0.001 0.000 0.231 1496 R C 2.245 178.539 176.300 -0.010 0.000 1.119 1496 R CA 1.241 57.332 56.100 -0.015 0.000 0.970 1496 R CB -0.379 29.913 30.300 -0.014 0.000 0.864 1496 R HN 0.416 nan 8.270 nan 0.000 0.440 1497 L N 0.391 121.609 121.223 -0.009 0.000 2.156 1497 L HA -0.113 4.227 4.340 0.001 0.000 0.208 1497 L C 2.188 179.056 176.870 -0.003 0.000 1.095 1497 L CA 0.924 55.763 54.840 -0.002 0.000 0.770 1497 L CB -0.145 41.917 42.059 0.005 0.000 0.914 1497 L HN 0.161 nan 8.230 nan 0.000 0.439 1498 L N -1.007 120.209 121.223 -0.011 0.000 2.253 1498 L HA 0.075 4.416 4.340 0.001 0.000 0.205 1498 L C 0.628 177.497 176.870 -0.002 0.000 1.078 1498 L CA 0.141 54.974 54.840 -0.011 0.000 0.805 1498 L CB 0.225 42.267 42.059 -0.028 0.000 0.963 1498 L HN 0.101 nan 8.230 nan 0.000 0.459 1499 L N 0.288 121.511 121.223 -0.001 0.000 2.307 1499 L HA 0.352 4.693 4.340 0.001 0.000 0.282 1499 L C -2.112 174.766 176.870 0.013 0.000 1.051 1499 L CA -2.094 52.753 54.840 0.012 0.000 0.804 1499 L CB 0.561 42.630 42.059 0.015 0.000 1.197 1499 L HN -0.223 nan 8.230 nan 0.000 0.431 1500 P HA -0.020 nan 4.420 nan 0.000 0.268 1500 P C 0.904 178.211 177.300 0.013 0.000 1.208 1500 P CA 0.234 63.344 63.100 0.017 0.000 0.777 1500 P CB 0.691 32.405 31.700 0.024 0.000 0.875 1501 G N 1.885 110.688 108.800 0.005 0.000 2.913 1501 G HA2 -0.405 3.556 3.960 0.001 0.000 0.269 1501 G HA3 -0.405 3.556 3.960 0.001 0.000 0.269 1501 G C 1.455 176.346 174.900 -0.015 0.000 1.091 1501 G CA 1.564 46.661 45.100 -0.005 0.000 0.753 1501 G HN 0.540 nan 8.290 nan 0.000 0.776 1502 E N -0.331 119.867 120.200 -0.004 0.000 2.107 1502 E HA 0.047 4.398 4.350 0.001 0.000 0.191 1502 E C 2.572 179.188 176.600 0.026 0.000 0.982 1502 E CA 0.305 56.695 56.400 -0.015 0.000 0.809 1502 E CB -0.407 29.312 29.700 0.032 0.000 0.756 1502 E HN 0.270 nan 8.360 nan 0.000 0.459 1503 L N 0.299 121.560 121.223 0.063 0.000 2.043 1503 L HA -0.156 4.185 4.340 0.001 0.000 0.212 1503 L C 2.142 179.049 176.870 0.062 0.000 1.075 1503 L CA 2.103 56.997 54.840 0.090 0.000 0.752 1503 L CB -1.176 40.925 42.059 0.070 0.000 0.891 1503 L HN 0.204 nan 8.230 nan 0.000 0.432 1504 A N -1.102 121.730 122.820 0.020 0.000 1.898 1504 A HA -0.254 4.066 4.320 0.001 0.000 0.216 1504 A C 2.442 180.015 177.584 -0.018 0.000 1.181 1504 A CA 1.851 53.889 52.037 0.002 0.000 0.620 1504 A CB -0.519 18.476 19.000 -0.009 0.000 0.819 1504 A HN 0.417 nan 8.150 nan 0.000 0.442 1505 K N -1.063 119.298 120.400 -0.066 0.000 2.063 1505 K HA -0.239 4.082 4.320 0.001 0.000 0.208 1505 K C 1.874 178.403 176.600 -0.119 0.000 1.048 1505 K CA 1.932 58.145 56.287 -0.123 0.000 0.928 1505 K CB -0.327 32.048 32.500 -0.208 0.000 0.713 1505 K HN 0.727 nan 8.250 nan 0.000 0.442 1506 H N -0.568 118.505 119.070 0.005 0.000 2.326 1506 H HA -0.038 4.519 4.556 0.001 0.000 0.301 1506 H C 2.054 177.386 175.328 0.006 0.000 1.081 1506 H CA 1.319 57.371 56.048 0.007 0.000 1.334 1506 H CB 0.005 29.774 29.762 0.011 0.000 1.385 1506 H HN 0.388 nan 8.280 nan 0.000 0.504 1507 A N 0.476 123.372 122.820 0.128 0.000 1.892 1507 A HA -0.195 4.125 4.320 0.001 0.000 0.218 1507 A C 2.569 180.175 177.584 0.037 0.000 1.188 1507 A CA 1.936 54.013 52.037 0.067 0.000 0.631 1507 A CB -1.012 18.013 19.000 0.041 0.000 0.822 1507 A HN 0.244 nan 8.150 nan 0.000 0.447 1508 V N -0.209 119.717 119.914 0.020 0.000 2.392 1508 V HA -0.243 3.878 4.120 0.001 0.000 0.249 1508 V C 2.834 178.936 176.094 0.014 0.000 1.059 1508 V CA 2.370 64.673 62.300 0.004 0.000 1.051 1508 V CB -0.871 30.946 31.823 -0.010 0.000 0.658 1508 V HN 0.723 nan 8.190 nan 0.000 0.455 1509 S N -0.431 115.287 115.700 0.029 0.000 2.344 1509 S HA -0.235 4.236 4.470 0.001 0.000 0.217 1509 S C 2.042 176.666 174.600 0.041 0.000 1.033 1509 S CA 1.746 59.969 58.200 0.039 0.000 1.017 1509 S CB -0.328 62.914 63.200 0.070 0.000 0.941 1509 S HN 0.646 nan 8.310 nan 0.000 0.430 1510 E N 0.682 120.913 120.200 0.052 0.000 2.086 1510 E HA -0.145 4.206 4.350 0.001 0.000 0.200 1510 E C 2.241 178.856 176.600 0.025 0.000 1.012 1510 E CA 1.365 57.788 56.400 0.040 0.000 0.812 1510 E CB -1.271 28.453 29.700 0.040 0.000 0.743 1510 E HN 0.666 nan 8.360 nan 0.000 0.453 1511 G N 0.888 109.697 108.800 0.015 0.000 2.491 1511 G HA2 -0.304 3.657 3.960 0.001 0.000 0.218 1511 G HA3 -0.304 3.657 3.960 0.001 0.000 0.218 1511 G C 1.719 176.622 174.900 0.004 0.000 1.180 1511 G CA 1.790 46.890 45.100 0.000 0.000 0.774 1511 G HN 0.269 nan 8.290 nan 0.000 0.562 1512 T N 0.518 115.078 114.554 0.010 0.000 2.746 1512 T HA -0.074 4.277 4.350 0.001 0.000 0.267 1512 T C 2.234 176.949 174.700 0.025 0.000 1.039 1512 T CA 1.482 63.591 62.100 0.014 0.000 1.142 1512 T CB -0.156 68.719 68.868 0.013 0.000 0.866 1512 T HN 0.289 nan 8.240 nan 0.000 0.444 1513 K N 0.946 121.363 120.400 0.028 0.000 1.987 1513 K HA -0.145 4.176 4.320 0.001 0.000 0.216 1513 K C 2.674 179.301 176.600 0.045 0.000 1.051 1513 K CA 1.526 57.834 56.287 0.035 0.000 0.942 1513 K CB -0.472 32.049 32.500 0.035 0.000 0.722 1513 K HN 0.295 nan 8.250 nan 0.000 0.444 1514 A N 0.581 123.427 122.820 0.043 0.000 1.917 1514 A HA -0.174 4.146 4.320 0.001 0.000 0.219 1514 A C 2.313 179.949 177.584 0.086 0.000 1.182 1514 A CA 1.938 54.010 52.037 0.057 0.000 0.633 1514 A CB -0.792 18.227 19.000 0.031 0.000 0.819 1514 A HN 0.173 nan 8.150 nan 0.000 0.448 1515 V N -0.801 119.148 119.914 0.058 0.000 2.343 1515 V HA -0.219 3.902 4.120 0.001 0.000 0.247 1515 V C 2.730 178.901 176.094 0.128 0.000 1.051 1515 V CA 2.456 64.807 62.300 0.085 0.000 1.036 1515 V CB -1.141 30.705 31.823 0.038 0.000 0.654 1515 V HN 0.617 nan 8.190 nan 0.000 0.451 1516 T N -0.614 113.988 114.554 0.080 0.000 2.674 1516 T HA -0.249 4.101 4.350 0.001 0.000 0.265 1516 T C 2.000 176.743 174.700 0.071 0.000 1.039 1516 T CA 2.056 64.195 62.100 0.064 0.000 1.150 1516 T CB -0.169 68.725 68.868 0.042 0.000 0.864 1516 T HN 0.452 nan 8.240 nan 0.000 0.427 1517 K N -0.314 120.133 120.400 0.078 0.000 2.026 1517 K HA -0.162 4.159 4.320 0.001 0.000 0.208 1517 K C 2.183 178.837 176.600 0.090 0.000 1.048 1517 K CA 1.484 57.813 56.287 0.071 0.000 0.929 1517 K CB -0.397 32.147 32.500 0.072 0.000 0.713 1517 K HN 0.429 nan 8.250 nan 0.000 0.439 1518 Y N 1.487 121.793 120.300 0.010 0.000 2.256 1518 Y HA -0.232 4.318 4.550 0.001 0.000 0.288 1518 Y C 1.930 177.835 175.900 0.007 0.000 1.155 1518 Y CA 2.210 60.315 58.100 0.009 0.000 1.203 1518 Y CB -0.332 38.133 38.460 0.009 0.000 0.980 1518 Y HN 0.086 nan 8.280 nan 0.000 0.530 1519 T N -0.981 113.587 114.554 0.024 0.000 2.896 1519 T HA -0.061 4.290 4.350 0.001 0.000 0.263 1519 T C 1.050 175.692 174.700 -0.096 0.000 1.050 1519 T CA 1.230 63.290 62.100 -0.067 0.000 1.140 1519 T CB -0.252 68.638 68.868 0.036 0.000 0.877 1519 T HN 0.131 nan 8.240 nan 0.000 0.457 1520 S N 1.946 117.617 115.700 -0.048 0.000 4.139 1520 S HA 0.659 5.130 4.470 0.001 0.000 0.215 1520 S C 0.119 174.680 174.600 -0.065 0.000 1.390 1520 S CA -0.442 57.733 58.200 -0.042 0.000 0.885 1520 S CB -0.561 62.632 63.200 -0.012 0.000 1.560 1520 S HN 0.635 nan 8.310 nan 0.000 0.449 1521 A N 0.000 122.753 122.820 -0.112 0.000 2.254 1521 A HA 0.000 4.321 4.320 0.001 0.000 0.244 1521 A CA 0.000 51.964 52.037 -0.121 0.000 0.836 1521 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 1521 A HN 0.000 nan 8.150 nan 0.000 0.486