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 1p3g_1_H DATA FIRST_RESID 1431 DATA SEQUENCE KESYAIYVYK VLKQVHPDTG ISSKAMSIMN SFVNDVFERI AGEASRLAHY DATA SEQUENCE NKRSTITSRE IQTAVRLLLP GELAKHAVSE GTKAVTKYTS AK 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 1431 K HA 0.000 nan 4.320 nan 0.000 0.191 1431 K C 0.000 176.580 176.600 -0.034 0.000 0.988 1431 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 1431 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 1432 E N 0.773 120.942 120.200 -0.053 0.000 2.422 1432 E HA 0.218 4.568 4.350 0.001 0.000 0.260 1432 E C -0.121 176.426 176.600 -0.090 0.000 1.108 1432 E CA 0.351 56.701 56.400 -0.083 0.000 0.943 1432 E CB 0.939 30.560 29.700 -0.132 0.000 0.961 1432 E HN 0.458 nan 8.360 nan 0.000 0.443 1433 S N 0.766 116.400 115.700 -0.111 0.000 2.578 1433 S HA 0.180 4.651 4.470 0.001 0.000 0.272 1433 S C -0.986 173.582 174.600 -0.054 0.000 1.145 1433 S CA -0.683 57.480 58.200 -0.062 0.000 0.835 1433 S CB 0.269 63.486 63.200 0.028 0.000 1.104 1433 S HN 0.505 nan 8.310 nan 0.000 0.458 1434 Y N 2.081 122.442 120.300 0.101 0.000 2.490 1434 Y HA 0.297 4.848 4.550 0.001 0.000 0.281 1434 Y C 2.381 178.439 175.900 0.264 0.000 1.174 1434 Y CA 0.516 58.736 58.100 0.199 0.000 1.295 1434 Y CB -0.421 38.084 38.460 0.076 0.000 1.062 1434 Y HN 0.825 nan 8.280 nan 0.000 0.522 1435 A N 1.412 124.392 122.820 0.267 0.000 1.896 1435 A HA -0.296 4.024 4.320 0.001 0.000 0.220 1435 A C 2.194 179.868 177.584 0.151 0.000 1.206 1435 A CA 2.590 54.735 52.037 0.179 0.000 0.647 1435 A CB -1.160 17.892 19.000 0.087 0.000 0.828 1435 A HN 0.657 nan 8.150 nan 0.000 0.455 1436 I N -3.975 116.616 120.570 0.035 0.000 2.202 1436 I HA -0.225 3.946 4.170 0.001 0.000 0.242 1436 I C 2.349 178.435 176.117 -0.051 0.000 1.091 1436 I CA 1.794 63.032 61.300 -0.103 0.000 1.368 1436 I CB -0.864 36.919 38.000 -0.363 0.000 1.058 1436 I HN 0.326 nan 8.210 nan 0.000 0.410 1437 Y N 1.496 121.875 120.300 0.131 0.000 2.352 1437 Y HA -0.051 4.499 4.550 0.001 0.000 0.292 1437 Y C 2.705 178.689 175.900 0.140 0.000 1.136 1437 Y CA 0.951 59.129 58.100 0.131 0.000 1.227 1437 Y CB -1.151 37.394 38.460 0.142 0.000 0.991 1437 Y HN -0.030 nan 8.280 nan 0.000 0.545 1438 V N -0.788 119.324 119.914 0.330 0.000 2.295 1438 V HA -0.322 3.799 4.120 0.001 0.000 0.246 1438 V C 2.062 178.274 176.094 0.197 0.000 1.049 1438 V CA 1.924 64.367 62.300 0.240 0.000 1.024 1438 V CB -0.818 31.145 31.823 0.233 0.000 0.648 1438 V HN 0.398 nan 8.190 nan 0.000 0.447 1439 Y N 1.116 121.462 120.300 0.077 0.000 2.165 1439 Y HA -0.250 4.301 4.550 0.001 0.000 0.286 1439 Y C 2.502 178.425 175.900 0.039 0.000 1.155 1439 Y CA 1.825 59.951 58.100 0.043 0.000 1.164 1439 Y CB -0.230 38.238 38.460 0.013 0.000 0.978 1439 Y HN 0.196 nan 8.280 nan 0.000 0.513 1440 K N -0.864 119.594 120.400 0.096 0.000 2.032 1440 K HA -0.174 4.146 4.320 0.001 0.000 0.209 1440 K C 1.973 178.561 176.600 -0.019 0.000 1.048 1440 K CA 1.876 58.176 56.287 0.022 0.000 0.927 1440 K CB -0.614 31.927 32.500 0.068 0.000 0.712 1440 K HN 0.163 nan 8.250 nan 0.000 0.441 1441 V N 1.882 121.815 119.914 0.033 0.000 2.392 1441 V HA -0.234 3.887 4.120 0.001 0.000 0.249 1441 V C 2.207 178.282 176.094 -0.031 0.000 1.059 1441 V CA 1.398 63.709 62.300 0.020 0.000 1.051 1441 V CB -0.470 31.390 31.823 0.062 0.000 0.658 1441 V HN 0.276 nan 8.190 nan 0.000 0.455 1442 L N 0.287 121.471 121.223 -0.065 0.000 2.017 1442 L HA -0.126 4.215 4.340 0.001 0.000 0.208 1442 L C 2.324 179.110 176.870 -0.141 0.000 1.073 1442 L CA 1.991 56.773 54.840 -0.097 0.000 0.745 1442 L CB -0.799 41.165 42.059 -0.158 0.000 0.894 1442 L HN 0.110 nan 8.230 nan 0.000 0.432 1443 K N -0.204 120.053 120.400 -0.238 0.000 2.283 1443 K HA -0.103 4.218 4.320 0.001 0.000 0.202 1443 K C 2.094 178.634 176.600 -0.101 0.000 1.048 1443 K CA 1.125 57.297 56.287 -0.192 0.000 0.948 1443 K CB -0.264 32.096 32.500 -0.233 0.000 0.742 1443 K HN 0.608 nan 8.250 nan 0.000 0.458 1444 Q N -0.209 119.541 119.800 -0.084 0.000 2.212 1444 Q HA -0.007 4.334 4.340 0.001 0.000 0.199 1444 Q C 1.988 177.932 176.000 -0.094 0.000 0.950 1444 Q CA 0.732 56.496 55.803 -0.064 0.000 0.863 1444 Q CB 0.300 29.014 28.738 -0.040 0.000 0.944 1444 Q HN 0.011 nan 8.270 nan 0.000 0.465 1445 V N -0.323 119.516 119.914 -0.125 0.000 2.426 1445 V HA -0.081 4.040 4.120 0.001 0.000 0.242 1445 V C 0.558 176.406 176.094 -0.411 0.000 1.036 1445 V CA 1.100 63.251 62.300 -0.249 0.000 1.044 1445 V CB 0.054 31.743 31.823 -0.224 0.000 0.688 1445 V HN 0.319 nan 8.190 nan 0.000 0.462 1446 H N -0.800 118.238 119.070 -0.055 0.000 2.569 1446 H HA 0.269 4.825 4.556 0.001 0.000 0.247 1446 H C -1.997 173.290 175.328 -0.068 0.000 1.346 1446 H CA -1.740 54.278 56.048 -0.050 0.000 1.502 1446 H CB 1.257 30.992 29.762 -0.045 0.000 1.512 1446 H HN 0.223 nan 8.280 nan 0.000 0.502 1447 P HA -0.162 nan 4.420 nan 0.000 0.217 1447 P C 0.666 177.966 177.300 -0.000 0.000 1.148 1447 P CA 1.446 64.539 63.100 -0.012 0.000 0.834 1447 P CB 0.472 32.167 31.700 -0.007 0.000 0.783 1448 D N -2.382 118.035 120.400 0.028 0.000 2.424 1448 D HA 0.081 4.722 4.640 0.001 0.000 0.220 1448 D C 0.008 176.318 176.300 0.016 0.000 1.150 1448 D CA 0.408 54.420 54.000 0.021 0.000 0.831 1448 D CB 0.222 41.035 40.800 0.022 0.000 0.981 1448 D HN 0.136 nan 8.370 nan 0.000 0.500 1449 T N 0.451 115.015 114.554 0.016 0.000 2.794 1449 T HA 0.540 4.891 4.350 0.001 0.000 0.280 1449 T C 0.572 175.277 174.700 0.007 0.000 0.987 1449 T CA -0.570 61.525 62.100 -0.008 0.000 0.993 1449 T CB 2.273 71.107 68.868 -0.057 0.000 0.939 1449 T HN 0.017 nan 8.240 nan 0.000 0.449 1450 G N 1.351 110.171 108.800 0.034 0.000 2.642 1450 G HA2 0.806 4.767 3.960 0.001 0.000 0.291 1450 G HA3 0.806 4.767 3.960 0.001 0.000 0.291 1450 G C -1.172 173.783 174.900 0.091 0.000 1.345 1450 G CA -0.665 44.495 45.100 0.100 0.000 1.043 1450 G HN 0.793 nan 8.290 nan 0.000 0.528 1451 I N -0.201 120.449 120.570 0.135 0.000 2.680 1451 I HA 0.369 4.540 4.170 0.001 0.000 0.291 1451 I C 0.168 176.331 176.117 0.077 0.000 1.244 1451 I CA -0.731 60.629 61.300 0.099 0.000 1.042 1451 I CB 2.021 40.100 38.000 0.131 0.000 1.277 1451 I HN 0.714 nan 8.210 nan 0.000 0.423 1452 S N 4.208 119.935 115.700 0.046 0.000 2.600 1452 S HA 0.272 4.743 4.470 0.001 0.000 0.265 1452 S C 0.931 175.550 174.600 0.032 0.000 1.325 1452 S CA -0.038 58.180 58.200 0.031 0.000 1.002 1452 S CB 1.653 64.865 63.200 0.019 0.000 0.921 1452 S HN 0.703 nan 8.310 nan 0.000 0.554 1453 S N 1.653 117.366 115.700 0.021 0.000 2.351 1453 S HA -0.129 4.341 4.470 0.001 0.000 0.220 1453 S C 1.826 176.442 174.600 0.027 0.000 1.035 1453 S CA 1.554 59.766 58.200 0.020 0.000 1.031 1453 S CB -0.565 62.641 63.200 0.010 0.000 0.928 1453 S HN 0.781 nan 8.310 nan 0.000 0.433 1454 K N 1.289 121.702 120.400 0.022 0.000 2.160 1454 K HA -0.096 4.224 4.320 0.001 0.000 0.206 1454 K C 2.246 178.864 176.600 0.030 0.000 1.047 1454 K CA 1.236 57.538 56.287 0.024 0.000 0.930 1454 K CB -0.294 32.215 32.500 0.017 0.000 0.720 1454 K HN 0.367 nan 8.250 nan 0.000 0.450 1455 A N 0.889 123.728 122.820 0.030 0.000 1.897 1455 A HA -0.124 4.196 4.320 0.001 0.000 0.215 1455 A C 2.077 179.692 177.584 0.052 0.000 1.181 1455 A CA 1.149 53.206 52.037 0.033 0.000 0.620 1455 A CB -0.315 18.702 19.000 0.029 0.000 0.821 1455 A HN 0.211 nan 8.150 nan 0.000 0.443 1456 M N -0.223 119.415 119.600 0.062 0.000 2.213 1456 M HA -0.042 4.439 4.480 0.001 0.000 0.263 1456 M C 2.147 178.499 176.300 0.088 0.000 1.062 1456 M CA 1.892 57.243 55.300 0.085 0.000 1.105 1456 M CB -0.685 31.963 32.600 0.079 0.000 1.385 1456 M HN 0.293 nan 8.290 nan 0.000 0.417 1457 S N -0.137 115.604 115.700 0.068 0.000 2.383 1457 S HA -0.023 4.447 4.470 0.001 0.000 0.227 1457 S C 1.845 176.493 174.600 0.081 0.000 1.026 1457 S CA 1.309 59.551 58.200 0.069 0.000 0.981 1457 S CB -0.386 62.844 63.200 0.050 0.000 0.818 1457 S HN 0.584 nan 8.310 nan 0.000 0.472 1458 I N 1.048 121.660 120.570 0.070 0.000 2.252 1458 I HA -0.184 3.986 4.170 0.001 0.000 0.245 1458 I C 2.370 178.555 176.117 0.114 0.000 1.102 1458 I CA 0.900 62.245 61.300 0.074 0.000 1.385 1458 I CB -0.264 37.760 38.000 0.041 0.000 1.064 1458 I HN 0.331 nan 8.210 nan 0.000 0.414 1459 M N 0.158 119.826 119.600 0.114 0.000 2.086 1459 M HA -0.223 4.258 4.480 0.001 0.000 0.261 1459 M C 2.090 178.518 176.300 0.214 0.000 1.067 1459 M CA 1.736 57.138 55.300 0.170 0.000 1.116 1459 M CB -1.704 30.981 32.600 0.143 0.000 1.348 1459 M HN 0.226 nan 8.290 nan 0.000 0.407 1460 N N 0.450 119.253 118.700 0.172 0.000 2.061 1460 N HA -0.127 4.614 4.740 0.001 0.000 0.193 1460 N C 1.589 177.186 175.510 0.145 0.000 1.030 1460 N CA 2.083 55.241 53.050 0.180 0.000 0.856 1460 N CB -0.093 38.495 38.487 0.169 0.000 1.023 1460 N HN 0.231 nan 8.380 nan 0.000 0.424 1461 S N -0.421 115.361 115.700 0.137 0.000 2.368 1461 S HA -0.118 4.353 4.470 0.001 0.000 0.225 1461 S C 1.627 176.302 174.600 0.125 0.000 1.030 1461 S CA 0.926 59.196 58.200 0.116 0.000 0.999 1461 S CB -0.580 62.685 63.200 0.108 0.000 0.844 1461 S HN 0.474 nan 8.310 nan 0.000 0.459 1462 F N 2.842 122.797 119.950 0.008 0.000 2.069 1462 F HA -0.161 4.367 4.527 0.002 0.000 0.298 1462 F C 2.162 177.936 175.800 -0.043 0.000 1.113 1462 F CA 1.182 59.176 58.000 -0.010 0.000 1.214 1462 F CB -0.816 38.177 39.000 -0.012 0.000 0.978 1462 F HN -0.020 nan 8.300 nan 0.000 0.474 1463 V N 1.130 120.880 119.914 -0.272 0.000 2.407 1463 V HA -0.325 3.796 4.120 0.001 0.000 0.248 1463 V C 2.301 178.159 176.094 -0.392 0.000 1.055 1463 V CA 2.146 64.127 62.300 -0.530 0.000 1.049 1463 V CB -0.881 30.536 31.823 -0.676 0.000 0.662 1463 V HN 0.405 nan 8.190 nan 0.000 0.455 1464 N N 0.140 118.742 118.700 -0.164 0.000 2.142 1464 N HA -0.167 4.573 4.740 0.001 0.000 0.186 1464 N C 1.695 177.215 175.510 0.016 0.000 1.023 1464 N CA 1.733 54.785 53.050 0.003 0.000 0.852 1464 N CB -0.367 38.170 38.487 0.083 0.000 0.998 1464 N HN 0.576 nan 8.380 nan 0.000 0.424 1465 D N 0.961 121.332 120.400 -0.049 0.000 2.087 1465 D HA -0.100 4.541 4.640 0.001 0.000 0.192 1465 D C 1.966 178.205 176.300 -0.101 0.000 0.993 1465 D CA 0.929 54.903 54.000 -0.043 0.000 0.828 1465 D CB -0.144 40.646 40.800 -0.016 0.000 0.968 1465 D HN -0.072 nan 8.370 nan 0.000 0.448 1466 V N 0.365 120.123 119.914 -0.260 0.000 2.332 1466 V HA -0.221 3.900 4.120 0.001 0.000 0.248 1466 V C 2.324 178.340 176.094 -0.130 0.000 1.055 1466 V CA 1.834 63.981 62.300 -0.255 0.000 1.038 1466 V CB -0.873 30.673 31.823 -0.461 0.000 0.651 1466 V HN 0.235 nan 8.190 nan 0.000 0.450 1467 F N 1.245 121.052 119.950 -0.239 0.000 2.065 1467 F HA -0.237 4.290 4.527 0.001 0.000 0.298 1467 F C 2.402 178.144 175.800 -0.096 0.000 1.112 1467 F CA 2.357 60.264 58.000 -0.155 0.000 1.212 1467 F CB -0.299 38.626 39.000 -0.125 0.000 0.975 1467 F HN 0.192 nan 8.300 nan 0.000 0.476 1468 E N -0.278 119.928 120.200 0.010 0.000 2.077 1468 E HA -0.214 4.137 4.350 0.001 0.000 0.193 1468 E C 2.348 178.866 176.600 -0.138 0.000 0.989 1468 E CA 1.354 57.711 56.400 -0.071 0.000 0.800 1468 E CB -0.131 29.589 29.700 0.032 0.000 0.746 1468 E HN 0.415 nan 8.360 nan 0.000 0.452 1469 R N 0.216 120.652 120.500 -0.106 0.000 2.081 1469 R HA -0.102 4.238 4.340 0.001 0.000 0.235 1469 R C 2.407 178.629 176.300 -0.130 0.000 1.131 1469 R CA 1.118 57.160 56.100 -0.096 0.000 0.960 1469 R CB -0.343 29.915 30.300 -0.070 0.000 0.856 1469 R HN 0.235 nan 8.270 nan 0.000 0.436 1470 I N 0.657 121.124 120.570 -0.172 0.000 2.202 1470 I HA -0.221 3.950 4.170 0.001 0.000 0.242 1470 I C 2.688 178.664 176.117 -0.234 0.000 1.091 1470 I CA 1.122 62.315 61.300 -0.179 0.000 1.368 1470 I CB -0.452 37.445 38.000 -0.173 0.000 1.058 1470 I HN 0.159 nan 8.210 nan 0.000 0.410 1471 A N 1.056 123.647 122.820 -0.383 0.000 1.883 1471 A HA -0.173 4.148 4.320 0.001 0.000 0.217 1471 A C 2.436 179.879 177.584 -0.236 0.000 1.186 1471 A CA 2.081 53.876 52.037 -0.404 0.000 0.624 1471 A CB -1.560 17.029 19.000 -0.685 0.000 0.822 1471 A HN 0.467 nan 8.150 nan 0.000 0.444 1472 G N -0.497 108.187 108.800 -0.194 0.000 2.476 1472 G HA2 -0.306 3.654 3.960 0.001 0.000 0.218 1472 G HA3 -0.306 3.654 3.960 0.001 0.000 0.218 1472 G C 1.475 176.306 174.900 -0.114 0.000 1.164 1472 G CA 1.507 46.532 45.100 -0.126 0.000 0.768 1472 G HN 0.563 nan 8.290 nan 0.000 0.560 1473 E N 1.004 121.140 120.200 -0.106 0.000 2.077 1473 E HA -0.003 4.348 4.350 0.001 0.000 0.193 1473 E C 2.723 179.258 176.600 -0.109 0.000 0.989 1473 E CA 1.504 57.852 56.400 -0.087 0.000 0.800 1473 E CB -0.676 28.989 29.700 -0.059 0.000 0.746 1473 E HN 0.299 nan 8.360 nan 0.000 0.452 1474 A N -0.082 122.669 122.820 -0.115 0.000 1.940 1474 A HA -0.215 4.106 4.320 0.001 0.000 0.219 1474 A C 2.442 179.954 177.584 -0.121 0.000 1.176 1474 A CA 2.057 54.028 52.037 -0.111 0.000 0.631 1474 A CB -1.081 17.847 19.000 -0.121 0.000 0.814 1474 A HN 0.332 nan 8.150 nan 0.000 0.446 1475 S N -0.687 114.944 115.700 -0.115 0.000 2.351 1475 S HA -0.218 4.252 4.470 0.001 0.000 0.220 1475 S C 2.196 176.743 174.600 -0.087 0.000 1.035 1475 S CA 1.657 59.817 58.200 -0.067 0.000 1.031 1475 S CB -0.319 62.861 63.200 -0.033 0.000 0.928 1475 S HN 0.629 nan 8.310 nan 0.000 0.433 1476 R N 0.474 120.846 120.500 -0.214 0.000 2.094 1476 R HA -0.090 4.251 4.340 0.001 0.000 0.239 1476 R C 2.432 178.278 176.300 -0.757 0.000 1.137 1476 R CA 1.834 57.590 56.100 -0.573 0.000 0.943 1476 R CB -0.753 29.200 30.300 -0.579 0.000 0.850 1476 R HN 0.401 nan 8.270 nan 0.000 0.433 1477 L N 0.078 121.078 121.223 -0.372 0.000 1.997 1477 L HA -0.311 4.030 4.340 0.001 0.000 0.216 1477 L C 2.668 179.469 176.870 -0.115 0.000 1.074 1477 L CA 1.680 56.429 54.840 -0.152 0.000 0.763 1477 L CB -0.634 41.392 42.059 -0.055 0.000 0.890 1477 L HN 0.360 nan 8.230 nan 0.000 0.434 1478 A N -1.256 121.479 122.820 -0.143 0.000 1.858 1478 A HA -0.250 4.070 4.320 0.001 0.000 0.216 1478 A C 2.108 179.605 177.584 -0.144 0.000 1.190 1478 A CA 1.557 53.509 52.037 -0.142 0.000 0.617 1478 A CB -0.917 17.964 19.000 -0.198 0.000 0.827 1478 A HN 0.464 nan 8.150 nan 0.000 0.443 1479 H N -1.716 117.267 119.070 -0.145 0.000 2.353 1479 H HA -0.187 4.369 4.556 0.001 0.000 0.298 1479 H C 2.074 177.418 175.328 0.027 0.000 1.103 1479 H CA 2.157 58.151 56.048 -0.090 0.000 1.293 1479 H CB -0.420 29.256 29.762 -0.143 0.000 1.372 1479 H HN 0.617 nan 8.280 nan 0.000 0.501 1480 Y N 1.167 121.532 120.300 0.108 0.000 2.151 1480 Y HA -0.154 4.396 4.550 0.001 0.000 0.284 1480 Y C 1.969 177.887 175.900 0.031 0.000 1.166 1480 Y CA 0.786 58.919 58.100 0.055 0.000 1.163 1480 Y CB -0.533 37.947 38.460 0.032 0.000 0.974 1480 Y HN 0.253 nan 8.280 nan 0.000 0.511 1481 N N 0.512 119.315 118.700 0.171 0.000 2.322 1481 N HA 0.009 4.750 4.740 0.001 0.000 0.216 1481 N C -0.206 175.330 175.510 0.043 0.000 1.144 1481 N CA 0.073 53.175 53.050 0.086 0.000 0.830 1481 N CB -0.018 38.504 38.487 0.057 0.000 1.034 1481 N HN 0.227 nan 8.380 nan 0.000 0.484 1482 K N 0.891 121.321 120.400 0.050 0.000 3.311 1482 K HA -0.197 4.124 4.320 0.001 0.000 0.270 1482 K C -0.530 176.054 176.600 -0.026 0.000 0.927 1482 K CA 0.696 56.995 56.287 0.019 0.000 0.706 1482 K CB -0.547 31.972 32.500 0.031 0.000 1.418 1482 K HN 0.155 nan 8.250 nan 0.000 0.459 1483 R N -0.609 119.848 120.500 -0.072 0.000 2.664 1483 R HA 0.284 4.625 4.340 0.001 0.000 0.286 1483 R C 0.767 176.980 176.300 -0.145 0.000 0.967 1483 R CA -0.694 55.355 56.100 -0.084 0.000 0.933 1483 R CB 1.616 31.874 30.300 -0.071 0.000 1.146 1483 R HN 0.012 nan 8.270 nan 0.000 0.468 1484 S N -0.113 115.523 115.700 -0.106 0.000 2.524 1484 S HA 0.054 4.525 4.470 0.001 0.000 0.216 1484 S C 0.322 174.859 174.600 -0.105 0.000 0.987 1484 S CA 0.367 58.499 58.200 -0.113 0.000 0.909 1484 S CB 0.447 63.608 63.200 -0.064 0.000 0.781 1484 S HN 0.518 nan 8.310 nan 0.000 0.521 1485 T N 2.087 116.587 114.554 -0.090 0.000 2.841 1485 T HA 0.532 4.883 4.350 0.001 0.000 0.283 1485 T C -0.462 174.193 174.700 -0.075 0.000 1.000 1485 T CA -0.399 61.659 62.100 -0.070 0.000 0.977 1485 T CB 1.595 70.436 68.868 -0.044 0.000 0.979 1485 T HN 0.065 nan 8.240 nan 0.000 0.446 1486 I N 3.975 124.503 120.570 -0.069 0.000 2.297 1486 I HA 0.303 4.473 4.170 0.001 0.000 0.291 1486 I C 1.122 177.211 176.117 -0.046 0.000 1.033 1486 I CA -0.338 60.922 61.300 -0.067 0.000 1.253 1486 I CB 0.967 38.922 38.000 -0.075 0.000 1.396 1486 I HN 0.767 nan 8.210 nan 0.000 0.476 1487 T N 0.707 115.237 114.554 -0.040 0.000 2.844 1487 T HA 0.234 4.584 4.350 0.001 0.000 0.274 1487 T C 1.015 175.699 174.700 -0.027 0.000 0.991 1487 T CA -0.534 61.550 62.100 -0.026 0.000 0.983 1487 T CB 1.575 70.433 68.868 -0.017 0.000 1.310 1487 T HN 0.309 nan 8.240 nan 0.000 0.596 1488 S N -0.792 114.899 115.700 -0.016 0.000 2.423 1488 S HA -0.039 4.432 4.470 0.001 0.000 0.231 1488 S C 2.104 176.695 174.600 -0.015 0.000 1.014 1488 S CA 1.029 59.220 58.200 -0.015 0.000 0.965 1488 S CB -0.664 62.534 63.200 -0.004 0.000 0.785 1488 S HN 0.706 nan 8.310 nan 0.000 0.495 1489 R N 1.527 122.020 120.500 -0.012 0.000 2.082 1489 R HA -0.107 4.234 4.340 0.001 0.000 0.234 1489 R C 1.886 178.176 176.300 -0.017 0.000 1.136 1489 R CA 2.043 58.136 56.100 -0.011 0.000 0.935 1489 R CB -0.604 29.691 30.300 -0.009 0.000 0.842 1489 R HN 0.196 nan 8.270 nan 0.000 0.430 1490 E N 0.024 120.208 120.200 -0.027 0.000 2.160 1490 E HA -0.139 4.212 4.350 0.001 0.000 0.195 1490 E C 1.787 178.360 176.600 -0.045 0.000 0.991 1490 E CA 1.186 57.563 56.400 -0.038 0.000 0.810 1490 E CB -0.141 29.526 29.700 -0.055 0.000 0.742 1490 E HN 0.333 nan 8.360 nan 0.000 0.466 1491 I N 0.480 121.022 120.570 -0.046 0.000 2.353 1491 I HA -0.203 3.968 4.170 0.001 0.000 0.248 1491 I C 2.371 178.465 176.117 -0.038 0.000 1.119 1491 I CA 1.214 62.482 61.300 -0.053 0.000 1.417 1491 I CB -0.932 37.038 38.000 -0.051 0.000 1.078 1491 I HN 0.250 nan 8.210 nan 0.000 0.421 1492 Q N 0.621 120.407 119.800 -0.024 0.000 2.016 1492 Q HA -0.172 4.168 4.340 0.001 0.000 0.200 1492 Q C 2.150 178.144 176.000 -0.010 0.000 0.978 1492 Q CA 2.377 58.173 55.803 -0.013 0.000 0.833 1492 Q CB 0.076 28.810 28.738 -0.006 0.000 0.895 1492 Q HN 0.377 nan 8.270 nan 0.000 0.427 1493 T N 0.794 115.342 114.554 -0.009 0.000 2.746 1493 T HA -0.153 4.198 4.350 0.001 0.000 0.267 1493 T C 1.794 176.491 174.700 -0.006 0.000 1.039 1493 T CA 1.224 63.323 62.100 -0.002 0.000 1.142 1493 T CB -0.478 68.393 68.868 0.004 0.000 0.866 1493 T HN 0.481 nan 8.240 nan 0.000 0.444 1494 A N 1.062 123.869 122.820 -0.021 0.000 1.892 1494 A HA -0.118 4.203 4.320 0.001 0.000 0.218 1494 A C 2.592 180.160 177.584 -0.027 0.000 1.188 1494 A CA 1.732 53.750 52.037 -0.032 0.000 0.631 1494 A CB -1.163 17.800 19.000 -0.062 0.000 0.822 1494 A HN 0.367 nan 8.150 nan 0.000 0.447 1495 V N -0.002 119.897 119.914 -0.025 0.000 2.343 1495 V HA -0.261 3.860 4.120 0.001 0.000 0.247 1495 V C 2.672 178.765 176.094 -0.002 0.000 1.051 1495 V CA 2.148 64.438 62.300 -0.016 0.000 1.036 1495 V CB -0.811 31.005 31.823 -0.011 0.000 0.654 1495 V HN 0.506 nan 8.190 nan 0.000 0.451 1496 R N -0.325 120.177 120.500 0.002 0.000 2.073 1496 R HA -0.103 4.238 4.340 0.001 0.000 0.234 1496 R C 2.293 178.599 176.300 0.010 0.000 1.134 1496 R CA 1.461 57.567 56.100 0.010 0.000 0.952 1496 R CB -0.528 29.778 30.300 0.011 0.000 0.850 1496 R HN 0.432 nan 8.270 nan 0.000 0.433 1497 L N 0.550 121.777 121.223 0.008 0.000 2.046 1497 L HA -0.175 4.165 4.340 0.001 0.000 0.208 1497 L C 2.428 179.302 176.870 0.007 0.000 1.077 1497 L CA 1.172 56.019 54.840 0.011 0.000 0.747 1497 L CB -0.383 41.685 42.059 0.015 0.000 0.896 1497 L HN 0.178 nan 8.230 nan 0.000 0.432 1498 L N -0.697 120.526 121.223 -0.000 0.000 2.102 1498 L HA 0.002 4.342 4.340 0.001 0.000 0.202 1498 L C 0.959 177.833 176.870 0.006 0.000 1.076 1498 L CA 0.382 55.221 54.840 -0.002 0.000 0.761 1498 L CB -0.082 41.966 42.059 -0.018 0.000 0.921 1498 L HN 0.129 nan 8.230 nan 0.000 0.444 1499 L N 0.049 121.277 121.223 0.009 0.000 2.375 1499 L HA 0.317 4.658 4.340 0.001 0.000 0.271 1499 L C -2.170 174.711 176.870 0.018 0.000 1.107 1499 L CA -2.020 52.830 54.840 0.018 0.000 0.806 1499 L CB 0.134 42.206 42.059 0.021 0.000 1.146 1499 L HN -0.223 nan 8.230 nan 0.000 0.447 1500 P HA 0.057 nan 4.420 nan 0.000 0.271 1500 P C 0.809 178.118 177.300 0.015 0.000 1.216 1500 P CA 0.226 63.334 63.100 0.014 0.000 0.771 1500 P CB 1.120 32.826 31.700 0.010 0.000 0.864 1501 G N 3.211 112.021 108.800 0.018 0.000 3.824 1501 G HA2 -0.429 3.532 3.960 0.001 0.000 0.280 1501 G HA3 -0.429 3.532 3.960 0.001 0.000 0.280 1501 G C 1.468 176.391 174.900 0.039 0.000 0.963 1501 G CA 1.554 46.669 45.100 0.025 0.000 0.865 1501 G HN 0.520 nan 8.290 nan 0.000 1.379 1502 E N -0.195 120.023 120.200 0.030 0.000 2.118 1502 E HA -0.048 4.302 4.350 0.001 0.000 0.195 1502 E C 2.544 179.149 176.600 0.008 0.000 0.992 1502 E CA 1.003 57.429 56.400 0.043 0.000 0.804 1502 E CB -0.425 29.271 29.700 -0.008 0.000 0.741 1502 E HN 0.333 nan 8.360 nan 0.000 0.458 1503 L N -0.001 121.199 121.223 -0.037 0.000 2.046 1503 L HA -0.080 4.261 4.340 0.001 0.000 0.208 1503 L C 2.131 179.023 176.870 0.037 0.000 1.077 1503 L CA 2.076 56.888 54.840 -0.046 0.000 0.747 1503 L CB -1.055 40.992 42.059 -0.020 0.000 0.896 1503 L HN 0.199 nan 8.230 nan 0.000 0.432 1504 A N -0.812 122.037 122.820 0.048 0.000 1.902 1504 A HA -0.266 4.055 4.320 0.001 0.000 0.217 1504 A C 2.421 180.056 177.584 0.084 0.000 1.181 1504 A CA 1.919 53.989 52.037 0.055 0.000 0.623 1504 A CB -0.590 18.433 19.000 0.038 0.000 0.818 1504 A HN 0.464 nan 8.150 nan 0.000 0.443 1505 K N -0.652 119.822 120.400 0.122 0.000 2.020 1505 K HA -0.254 4.067 4.320 0.001 0.000 0.212 1505 K C 1.923 178.603 176.600 0.133 0.000 1.050 1505 K CA 1.969 58.334 56.287 0.130 0.000 0.929 1505 K CB -0.520 32.086 32.500 0.176 0.000 0.714 1505 K HN 0.761 nan 8.250 nan 0.000 0.443 1506 H N -0.572 118.503 119.070 0.008 0.000 2.357 1506 H HA -0.060 4.497 4.556 0.001 0.000 0.301 1506 H C 2.163 177.496 175.328 0.009 0.000 1.082 1506 H CA 0.863 56.916 56.048 0.009 0.000 1.342 1506 H CB 0.016 29.784 29.762 0.010 0.000 1.389 1506 H HN 0.431 nan 8.280 nan 0.000 0.511 1507 A N 0.982 123.892 122.820 0.149 0.000 1.940 1507 A HA -0.127 4.193 4.320 0.001 0.000 0.219 1507 A C 2.710 180.323 177.584 0.048 0.000 1.176 1507 A CA 1.431 53.514 52.037 0.078 0.000 0.631 1507 A CB -0.843 18.189 19.000 0.054 0.000 0.814 1507 A HN 0.196 nan 8.150 nan 0.000 0.446 1508 V N 0.689 120.629 119.914 0.044 0.000 2.427 1508 V HA -0.223 3.898 4.120 0.001 0.000 0.248 1508 V C 3.036 179.137 176.094 0.012 0.000 1.051 1508 V CA 2.324 64.637 62.300 0.022 0.000 1.048 1508 V CB -0.651 31.183 31.823 0.019 0.000 0.666 1508 V HN 0.857 nan 8.190 nan 0.000 0.456 1509 S N -0.358 115.346 115.700 0.007 0.000 2.345 1509 S HA -0.199 4.272 4.470 0.001 0.000 0.219 1509 S C 1.875 176.476 174.600 0.003 0.000 1.031 1509 S CA 1.188 59.381 58.200 -0.011 0.000 0.984 1509 S CB -0.491 62.678 63.200 -0.051 0.000 0.874 1509 S HN 0.550 nan 8.310 nan 0.000 0.451 1510 E N 1.790 122.000 120.200 0.017 0.000 2.086 1510 E HA -0.123 4.227 4.350 0.001 0.000 0.200 1510 E C 2.253 178.863 176.600 0.016 0.000 1.012 1510 E CA 1.491 57.904 56.400 0.022 0.000 0.812 1510 E CB -1.310 28.412 29.700 0.037 0.000 0.743 1510 E HN 0.687 nan 8.360 nan 0.000 0.453 1511 G N 0.613 109.422 108.800 0.014 0.000 2.453 1511 G HA2 -0.277 3.684 3.960 0.001 0.000 0.215 1511 G HA3 -0.277 3.684 3.960 0.001 0.000 0.215 1511 G C 1.732 176.636 174.900 0.008 0.000 1.201 1511 G CA 1.662 46.766 45.100 0.006 0.000 0.784 1511 G HN 0.258 nan 8.290 nan 0.000 0.545 1512 T N 0.547 115.106 114.554 0.009 0.000 2.665 1512 T HA -0.161 4.190 4.350 0.001 0.000 0.268 1512 T C 2.202 176.913 174.700 0.018 0.000 1.035 1512 T CA 1.774 63.881 62.100 0.012 0.000 1.151 1512 T CB -0.205 68.667 68.868 0.007 0.000 0.862 1512 T HN 0.456 nan 8.240 nan 0.000 0.438 1513 K N 1.232 121.641 120.400 0.015 0.000 2.001 1513 K HA -0.134 4.187 4.320 0.001 0.000 0.214 1513 K C 2.518 179.139 176.600 0.034 0.000 1.050 1513 K CA 1.574 57.874 56.287 0.021 0.000 0.934 1513 K CB -0.514 31.995 32.500 0.015 0.000 0.718 1513 K HN 0.254 nan 8.250 nan 0.000 0.443 1514 A N 0.512 123.350 122.820 0.030 0.000 1.917 1514 A HA -0.151 4.170 4.320 0.001 0.000 0.219 1514 A C 2.312 179.935 177.584 0.064 0.000 1.182 1514 A CA 1.977 54.036 52.037 0.037 0.000 0.633 1514 A CB -0.774 18.231 19.000 0.008 0.000 0.819 1514 A HN 0.237 nan 8.150 nan 0.000 0.448 1515 V N -0.809 119.136 119.914 0.052 0.000 2.358 1515 V HA -0.192 3.929 4.120 0.001 0.000 0.246 1515 V C 2.734 178.911 176.094 0.139 0.000 1.047 1515 V CA 2.394 64.750 62.300 0.094 0.000 1.035 1515 V CB -0.983 30.874 31.823 0.056 0.000 0.658 1515 V HN 0.622 nan 8.190 nan 0.000 0.452 1516 T N -0.522 114.083 114.554 0.085 0.000 2.614 1516 T HA -0.259 4.092 4.350 0.001 0.000 0.263 1516 T C 1.984 176.731 174.700 0.079 0.000 1.055 1516 T CA 2.003 64.144 62.100 0.068 0.000 1.162 1516 T CB -0.229 68.663 68.868 0.040 0.000 0.863 1516 T HN 0.379 nan 8.240 nan 0.000 0.414 1517 K N -0.372 120.075 120.400 0.079 0.000 2.059 1517 K HA -0.234 4.086 4.320 0.001 0.000 0.212 1517 K C 2.178 178.842 176.600 0.108 0.000 1.050 1517 K CA 1.849 58.183 56.287 0.077 0.000 0.927 1517 K CB -0.385 32.160 32.500 0.075 0.000 0.714 1517 K HN 0.421 nan 8.250 nan 0.000 0.447 1518 Y N 1.280 121.585 120.300 0.008 0.000 2.145 1518 Y HA -0.208 4.343 4.550 0.001 0.000 0.286 1518 Y C 2.052 177.957 175.900 0.007 0.000 1.145 1518 Y CA 2.223 60.328 58.100 0.009 0.000 1.148 1518 Y CB -0.560 37.906 38.460 0.010 0.000 0.981 1518 Y HN 0.034 nan 8.280 nan 0.000 0.507 1519 T N -0.588 113.974 114.554 0.012 0.000 3.051 1519 T HA -0.063 4.288 4.350 0.001 0.000 0.269 1519 T C 0.912 175.556 174.700 -0.094 0.000 1.127 1519 T CA 1.296 63.340 62.100 -0.093 0.000 1.107 1519 T CB -0.261 68.618 68.868 0.018 0.000 0.898 1519 T HN 0.180 nan 8.240 nan 0.000 0.517 1520 S N 1.569 117.236 115.700 -0.056 0.000 2.460 1520 S HA 0.673 5.143 4.470 0.001 0.000 0.211 1520 S C -0.128 174.441 174.600 -0.051 0.000 1.312 1520 S CA -0.627 57.547 58.200 -0.043 0.000 1.256 1520 S CB 0.328 63.520 63.200 -0.012 0.000 1.086 1520 S HN 0.478 nan 8.310 nan 0.000 0.507 1521 A N 2.417 125.181 122.820 -0.095 0.000 2.480 1521 A HA 0.528 4.849 4.320 0.001 0.000 0.289 1521 A C -0.161 177.359 177.584 -0.107 0.000 1.044 1521 A CA -1.182 50.807 52.037 -0.081 0.000 0.761 1521 A CB 0.944 19.907 19.000 -0.061 0.000 1.289 1521 A HN 0.478 nan 8.150 nan 0.000 0.401 1522 K N 0.000 120.359 120.400 -0.068 0.000 2.780 1522 K HA 0.000 4.321 4.320 0.001 0.000 0.191 1522 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 1522 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 1522 K HN 0.000 nan 8.250 nan 0.000 0.543