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 1s32_1_H DATA FIRST_RESID 1425 DATA SEQUENCE KRRKTRKESY AIYVYKVLKQ VHPDTGISSK AMSIMNSFVN DVFERIAGEA DATA SEQUENCE SRLAHYNKRS TITSREIQTA VRLLLPGELA KHAVSEGTKA VTKYTSAK 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 1425 K HA 0.000 nan 4.320 nan 0.000 0.191 1425 K C 0.000 176.597 176.600 -0.006 0.000 0.988 1425 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 1425 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 1426 R N 0.833 121.329 120.500 -0.006 0.000 1.963 1426 R HA 0.320 4.660 4.340 -0.000 0.000 0.193 1426 R C 1.657 177.953 176.300 -0.007 0.000 1.437 1426 R CA 0.856 56.952 56.100 -0.006 0.000 1.176 1426 R CB 0.029 30.325 30.300 -0.006 0.000 0.864 1426 R HN 0.249 nan 8.270 nan 0.000 0.495 1427 R N -0.643 119.852 120.500 -0.008 0.000 2.113 1427 R HA -0.075 4.265 4.340 -0.000 0.000 0.031 1427 R C -1.198 175.096 176.300 -0.010 0.000 0.819 1427 R CA 0.582 56.676 56.100 -0.009 0.000 3.350 1427 R CB 0.178 30.472 30.300 -0.009 0.000 0.923 1427 R HN 0.121 nan 8.270 nan 0.000 0.559 1428 K N 2.720 123.114 120.400 -0.010 0.000 5.946 1428 K HA -0.097 4.223 4.320 -0.000 0.000 0.541 1428 K C -1.177 175.415 176.600 -0.013 0.000 1.298 1428 K CA 1.215 57.495 56.287 -0.011 0.000 1.487 1428 K CB -2.130 30.363 32.500 -0.012 0.000 1.783 1428 K HN 0.445 nan 8.250 nan 0.000 0.380 1429 T N 2.578 117.125 114.554 -0.013 0.000 2.891 1429 T HA 0.071 4.421 4.350 -0.000 0.000 0.296 1429 T C 0.480 175.169 174.700 -0.018 0.000 1.025 1429 T CA 0.003 62.094 62.100 -0.015 0.000 1.149 1429 T CB 0.323 69.182 68.868 -0.014 0.000 1.007 1429 T HN 0.535 nan 8.240 nan 0.000 0.528 1430 R N 2.183 122.671 120.500 -0.020 0.000 2.538 1430 R HA 0.101 4.441 4.340 -0.000 0.000 0.282 1430 R C 0.485 176.768 176.300 -0.029 0.000 1.009 1430 R CA -0.129 55.956 56.100 -0.025 0.000 1.063 1430 R CB 0.289 30.573 30.300 -0.026 0.000 0.945 1430 R HN 0.464 nan 8.270 nan 0.000 0.414 1431 K N 4.324 124.705 120.400 -0.031 0.000 2.414 1431 K HA 0.122 4.442 4.320 -0.000 0.000 0.251 1431 K C -0.539 176.034 176.600 -0.045 0.000 1.037 1431 K CA -0.249 56.017 56.287 -0.034 0.000 0.980 1431 K CB 0.665 33.151 32.500 -0.025 0.000 1.280 1431 K HN 0.557 nan 8.250 nan 0.000 0.451 1432 E N 0.849 121.011 120.200 -0.063 0.000 2.425 1432 E HA 0.114 4.464 4.350 -0.000 0.000 0.258 1432 E C -0.116 176.422 176.600 -0.103 0.000 1.151 1432 E CA 0.139 56.486 56.400 -0.089 0.000 0.958 1432 E CB 0.760 30.386 29.700 -0.124 0.000 0.968 1432 E HN 0.625 nan 8.360 nan 0.000 0.451 1433 S N 0.504 116.131 115.700 -0.123 0.000 2.595 1433 S HA 0.172 4.642 4.470 -0.000 0.000 0.270 1433 S C -0.939 173.622 174.600 -0.065 0.000 1.145 1433 S CA -0.748 57.399 58.200 -0.089 0.000 0.825 1433 S CB 0.142 63.344 63.200 0.004 0.000 1.107 1433 S HN 0.510 nan 8.310 nan 0.000 0.461 1434 Y N 1.544 121.924 120.300 0.133 0.000 2.471 1434 Y HA 0.363 4.913 4.550 -0.000 0.000 0.286 1434 Y C 2.428 178.441 175.900 0.188 0.000 1.188 1434 Y CA 0.339 58.595 58.100 0.260 0.000 1.286 1434 Y CB -0.403 38.172 38.460 0.191 0.000 1.072 1434 Y HN 0.856 nan 8.280 nan 0.000 0.517 1435 A N 1.472 124.407 122.820 0.191 0.000 1.896 1435 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 1435 A C 2.209 179.823 177.584 0.050 0.000 1.206 1435 A CA 2.482 54.583 52.037 0.108 0.000 0.647 1435 A CB -1.143 17.879 19.000 0.036 0.000 0.828 1435 A HN 0.666 nan 8.150 nan 0.000 0.455 1436 I N -3.831 116.657 120.570 -0.137 0.000 2.286 1436 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 1436 I C 2.317 178.331 176.117 -0.172 0.000 1.115 1436 I CA 1.888 63.044 61.300 -0.240 0.000 1.392 1436 I CB -0.711 37.008 38.000 -0.469 0.000 1.065 1436 I HN 0.378 nan 8.210 nan 0.000 0.418 1437 Y N 1.282 121.673 120.300 0.151 0.000 2.314 1437 Y HA -0.023 4.527 4.550 -0.000 0.000 0.293 1437 Y C 2.704 178.695 175.900 0.152 0.000 1.129 1437 Y CA 0.914 59.105 58.100 0.153 0.000 1.201 1437 Y CB -0.669 37.898 38.460 0.179 0.000 0.999 1437 Y HN -0.041 nan 8.280 nan 0.000 0.541 1438 V N -0.807 119.284 119.914 0.294 0.000 2.358 1438 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 1438 V C 1.980 178.175 176.094 0.168 0.000 1.047 1438 V CA 1.786 64.215 62.300 0.215 0.000 1.035 1438 V CB -0.799 31.149 31.823 0.208 0.000 0.658 1438 V HN 0.410 nan 8.190 nan 0.000 0.452 1439 Y N 1.191 121.529 120.300 0.064 0.000 2.181 1439 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 1439 Y C 2.483 178.408 175.900 0.042 0.000 1.146 1439 Y CA 1.784 59.907 58.100 0.038 0.000 1.164 1439 Y CB -0.149 38.314 38.460 0.005 0.000 0.982 1439 Y HN 0.188 nan 8.280 nan 0.000 0.515 1440 K N -0.871 119.599 120.400 0.118 0.000 2.026 1440 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 1440 K C 1.964 178.561 176.600 -0.004 0.000 1.048 1440 K CA 1.732 58.054 56.287 0.058 0.000 0.929 1440 K CB -0.499 32.074 32.500 0.122 0.000 0.713 1440 K HN 0.164 nan 8.250 nan 0.000 0.439 1441 V N 1.852 121.786 119.914 0.034 0.000 2.343 1441 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 1441 V C 2.209 178.279 176.094 -0.041 0.000 1.051 1441 V CA 1.410 63.719 62.300 0.015 0.000 1.036 1441 V CB -0.469 31.386 31.823 0.053 0.000 0.654 1441 V HN 0.264 nan 8.190 nan 0.000 0.451 1442 L N 0.385 121.558 121.223 -0.083 0.000 2.012 1442 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 1442 L C 2.398 179.178 176.870 -0.151 0.000 1.073 1442 L CA 2.013 56.781 54.840 -0.120 0.000 0.748 1442 L CB -0.835 41.099 42.059 -0.208 0.000 0.891 1442 L HN 0.131 nan 8.230 nan 0.000 0.431 1443 K N -0.172 120.082 120.400 -0.243 0.000 2.209 1443 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 1443 K C 2.075 178.621 176.600 -0.090 0.000 1.048 1443 K CA 1.430 57.611 56.287 -0.176 0.000 0.940 1443 K CB -0.354 32.031 32.500 -0.192 0.000 0.729 1443 K HN 0.625 nan 8.250 nan 0.000 0.451 1444 Q N -0.083 119.671 119.800 -0.077 0.000 2.187 1444 Q HA -0.019 4.321 4.340 -0.000 0.000 0.199 1444 Q C 2.044 177.988 176.000 -0.094 0.000 0.957 1444 Q CA 0.798 56.565 55.803 -0.060 0.000 0.857 1444 Q CB 0.189 28.905 28.738 -0.037 0.000 0.929 1444 Q HN 0.020 nan 8.270 nan 0.000 0.453 1445 V N -0.311 119.525 119.914 -0.130 0.000 2.500 1445 V HA -0.068 4.051 4.120 -0.000 0.000 0.243 1445 V C 0.511 176.333 176.094 -0.453 0.000 1.039 1445 V CA 1.040 63.179 62.300 -0.268 0.000 1.053 1445 V CB 0.057 31.730 31.823 -0.250 0.000 0.695 1445 V HN 0.335 nan 8.190 nan 0.000 0.463 1446 H N -1.068 117.969 119.070 -0.055 0.000 2.651 1446 H HA 0.261 4.817 4.556 -0.000 0.000 0.252 1446 H C -2.057 173.231 175.328 -0.067 0.000 1.365 1446 H CA -1.623 54.394 56.048 -0.051 0.000 1.539 1446 H CB 1.353 31.086 29.762 -0.049 0.000 1.621 1446 H HN 0.177 nan 8.280 nan 0.000 0.526 1447 P HA -0.162 nan 4.420 nan 0.000 0.217 1447 P C 0.660 177.964 177.300 0.007 0.000 1.151 1447 P CA 1.436 64.534 63.100 -0.003 0.000 0.849 1447 P CB 0.445 32.145 31.700 0.001 0.000 0.787 1448 D N -1.812 118.606 120.400 0.031 0.000 2.427 1448 D HA 0.085 4.725 4.640 -0.000 0.000 0.224 1448 D C -0.015 176.292 176.300 0.012 0.000 1.157 1448 D CA 0.469 54.482 54.000 0.022 0.000 0.828 1448 D CB 0.002 40.815 40.800 0.022 0.000 0.974 1448 D HN 0.141 nan 8.370 nan 0.000 0.498 1449 T N 0.097 114.656 114.554 0.008 0.000 2.823 1449 T HA 0.561 4.911 4.350 -0.000 0.000 0.279 1449 T C 0.579 175.276 174.700 -0.004 0.000 0.998 1449 T CA -0.653 61.437 62.100 -0.017 0.000 0.994 1449 T CB 2.378 71.210 68.868 -0.061 0.000 0.960 1449 T HN 0.037 nan 8.240 nan 0.000 0.448 1450 G N 1.141 109.954 108.800 0.022 0.000 2.568 1450 G HA2 0.797 4.757 3.960 -0.000 0.000 0.293 1450 G HA3 0.797 4.757 3.960 -0.000 0.000 0.293 1450 G C -1.167 173.776 174.900 0.072 0.000 1.347 1450 G CA -0.657 44.492 45.100 0.081 0.000 1.039 1450 G HN 0.799 nan 8.290 nan 0.000 0.523 1451 I N -0.082 120.558 120.570 0.117 0.000 2.649 1451 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 1451 I C 0.283 176.446 176.117 0.076 0.000 1.222 1451 I CA -0.695 60.658 61.300 0.089 0.000 1.046 1451 I CB 1.892 39.962 38.000 0.115 0.000 1.272 1451 I HN 0.722 nan 8.210 nan 0.000 0.425 1452 S N 4.078 119.805 115.700 0.045 0.000 2.589 1452 S HA 0.100 4.570 4.470 -0.000 0.000 0.265 1452 S C 1.170 175.790 174.600 0.034 0.000 1.342 1452 S CA 0.372 58.591 58.200 0.032 0.000 1.005 1452 S CB 1.650 64.862 63.200 0.019 0.000 0.909 1452 S HN 0.759 nan 8.310 nan 0.000 0.555 1453 S N 1.146 116.859 115.700 0.022 0.000 2.368 1453 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 1453 S C 1.760 176.376 174.600 0.025 0.000 1.030 1453 S CA 1.496 59.708 58.200 0.019 0.000 0.999 1453 S CB -0.640 62.565 63.200 0.008 0.000 0.844 1453 S HN 0.763 nan 8.310 nan 0.000 0.459 1454 K N 0.802 121.216 120.400 0.022 0.000 2.057 1454 K HA 0.019 4.339 4.320 -0.000 0.000 0.207 1454 K C 2.445 179.062 176.600 0.029 0.000 1.049 1454 K CA 1.163 57.464 56.287 0.023 0.000 0.931 1454 K CB -0.403 32.107 32.500 0.017 0.000 0.714 1454 K HN 0.430 nan 8.250 nan 0.000 0.440 1455 A N 1.301 124.138 122.820 0.028 0.000 1.902 1455 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 1455 A C 2.143 179.755 177.584 0.046 0.000 1.181 1455 A CA 1.690 53.744 52.037 0.029 0.000 0.623 1455 A CB -0.439 18.575 19.000 0.024 0.000 0.818 1455 A HN 0.265 nan 8.150 nan 0.000 0.443 1456 M N -0.132 119.503 119.600 0.058 0.000 2.159 1456 M HA -0.070 4.409 4.480 -0.000 0.000 0.263 1456 M C 2.209 178.559 176.300 0.083 0.000 1.063 1456 M CA 2.111 57.458 55.300 0.079 0.000 1.110 1456 M CB -0.583 32.065 32.600 0.079 0.000 1.374 1456 M HN 0.367 nan 8.290 nan 0.000 0.411 1457 S N -0.210 115.529 115.700 0.065 0.000 2.382 1457 S HA -0.076 4.393 4.470 -0.000 0.000 0.228 1457 S C 1.904 176.552 174.600 0.081 0.000 1.027 1457 S CA 1.384 59.625 58.200 0.068 0.000 0.991 1457 S CB -0.500 62.729 63.200 0.048 0.000 0.823 1457 S HN 0.608 nan 8.310 nan 0.000 0.469 1458 I N 1.205 121.817 120.570 0.070 0.000 2.226 1458 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 1458 I C 2.422 178.608 176.117 0.115 0.000 1.100 1458 I CA 1.023 62.368 61.300 0.076 0.000 1.374 1458 I CB -0.255 37.771 38.000 0.044 0.000 1.057 1458 I HN 0.356 nan 8.210 nan 0.000 0.413 1459 M N -0.114 119.553 119.600 0.111 0.000 2.175 1459 M HA -0.174 4.306 4.480 -0.000 0.000 0.264 1459 M C 2.025 178.452 176.300 0.213 0.000 1.063 1459 M CA 1.535 56.931 55.300 0.160 0.000 1.119 1459 M CB -1.625 31.049 32.600 0.123 0.000 1.377 1459 M HN 0.238 nan 8.290 nan 0.000 0.415 1460 N N 0.486 119.293 118.700 0.178 0.000 2.120 1460 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 1460 N C 1.617 177.229 175.510 0.170 0.000 1.024 1460 N CA 1.734 54.904 53.050 0.201 0.000 0.852 1460 N CB 0.000 38.596 38.487 0.180 0.000 1.003 1460 N HN 0.161 nan 8.380 nan 0.000 0.424 1461 S N -0.414 115.375 115.700 0.148 0.000 2.368 1461 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 1461 S C 1.597 176.277 174.600 0.133 0.000 1.030 1461 S CA 0.930 59.205 58.200 0.124 0.000 0.999 1461 S CB -0.542 62.725 63.200 0.112 0.000 0.844 1461 S HN 0.493 nan 8.310 nan 0.000 0.459 1462 F N 2.651 122.615 119.950 0.023 0.000 2.069 1462 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 1462 F C 2.115 177.903 175.800 -0.019 0.000 1.113 1462 F CA 1.221 59.224 58.000 0.005 0.000 1.214 1462 F CB -0.696 38.305 39.000 0.001 0.000 0.978 1462 F HN -0.029 nan 8.300 nan 0.000 0.474 1463 V N 1.103 120.933 119.914 -0.140 0.000 2.343 1463 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 1463 V C 2.279 178.198 176.094 -0.293 0.000 1.051 1463 V CA 2.187 64.257 62.300 -0.385 0.000 1.036 1463 V CB -0.926 30.587 31.823 -0.517 0.000 0.654 1463 V HN 0.392 nan 8.190 nan 0.000 0.451 1464 N N 0.124 118.769 118.700 -0.092 0.000 2.166 1464 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 1464 N C 1.688 177.217 175.510 0.031 0.000 1.019 1464 N CA 1.728 54.798 53.050 0.034 0.000 0.856 1464 N CB -0.417 38.123 38.487 0.088 0.000 0.993 1464 N HN 0.563 nan 8.380 nan 0.000 0.426 1465 D N 0.593 120.965 120.400 -0.047 0.000 2.084 1465 D HA -0.076 4.564 4.640 -0.000 0.000 0.194 1465 D C 1.913 178.148 176.300 -0.109 0.000 0.990 1465 D CA 0.702 54.670 54.000 -0.053 0.000 0.826 1465 D CB -0.046 40.726 40.800 -0.047 0.000 0.971 1465 D HN -0.060 nan 8.370 nan 0.000 0.453 1466 V N 0.445 120.194 119.914 -0.275 0.000 2.407 1466 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 1466 V C 2.246 178.252 176.094 -0.147 0.000 1.055 1466 V CA 1.595 63.727 62.300 -0.281 0.000 1.049 1466 V CB -0.782 30.736 31.823 -0.509 0.000 0.662 1466 V HN 0.230 nan 8.190 nan 0.000 0.455 1467 F N 1.421 121.241 119.950 -0.218 0.000 2.075 1467 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 1467 F C 2.421 178.168 175.800 -0.089 0.000 1.113 1467 F CA 2.250 60.169 58.000 -0.135 0.000 1.218 1467 F CB -0.180 38.766 39.000 -0.090 0.000 0.984 1467 F HN 0.174 nan 8.300 nan 0.000 0.472 1468 E N -0.006 120.294 120.200 0.167 0.000 2.085 1468 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 1468 E C 2.315 178.869 176.600 -0.077 0.000 0.994 1468 E CA 1.436 57.876 56.400 0.068 0.000 0.801 1468 E CB -0.198 29.568 29.700 0.109 0.000 0.743 1468 E HN 0.455 nan 8.360 nan 0.000 0.453 1469 R N 0.339 120.790 120.500 -0.082 0.000 2.073 1469 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 1469 R C 2.453 178.673 176.300 -0.133 0.000 1.134 1469 R CA 1.130 57.175 56.100 -0.091 0.000 0.952 1469 R CB -0.328 29.927 30.300 -0.075 0.000 0.850 1469 R HN 0.213 nan 8.270 nan 0.000 0.433 1470 I N 0.589 121.047 120.570 -0.185 0.000 2.202 1470 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 1470 I C 2.652 178.616 176.117 -0.256 0.000 1.091 1470 I CA 1.249 62.425 61.300 -0.206 0.000 1.368 1470 I CB -0.453 37.411 38.000 -0.226 0.000 1.058 1470 I HN 0.184 nan 8.210 nan 0.000 0.410 1471 A N 0.937 123.520 122.820 -0.396 0.000 1.902 1471 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 1471 A C 2.416 179.867 177.584 -0.223 0.000 1.181 1471 A CA 1.957 53.760 52.037 -0.390 0.000 0.623 1471 A CB -1.427 17.200 19.000 -0.621 0.000 0.818 1471 A HN 0.478 nan 8.150 nan 0.000 0.443 1472 G N -0.469 108.225 108.800 -0.176 0.000 2.421 1472 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 1472 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 1472 G C 1.471 176.294 174.900 -0.128 0.000 1.171 1472 G CA 1.341 46.368 45.100 -0.121 0.000 0.775 1472 G HN 0.562 nan 8.290 nan 0.000 0.543 1473 E N 1.063 121.191 120.200 -0.121 0.000 2.077 1473 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 1473 E C 2.651 179.171 176.600 -0.133 0.000 0.989 1473 E CA 1.450 57.785 56.400 -0.109 0.000 0.800 1473 E CB -0.584 29.070 29.700 -0.077 0.000 0.746 1473 E HN 0.282 nan 8.360 nan 0.000 0.452 1474 A N -0.072 122.667 122.820 -0.137 0.000 1.933 1474 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 1474 A C 2.420 179.922 177.584 -0.137 0.000 1.175 1474 A CA 1.902 53.862 52.037 -0.128 0.000 0.628 1474 A CB -0.999 17.921 19.000 -0.134 0.000 0.814 1474 A HN 0.336 nan 8.150 nan 0.000 0.444 1475 S N -0.540 115.072 115.700 -0.147 0.000 2.348 1475 S HA -0.200 4.270 4.470 -0.000 0.000 0.221 1475 S C 2.202 176.685 174.600 -0.194 0.000 1.033 1475 S CA 1.560 59.679 58.200 -0.136 0.000 1.010 1475 S CB -0.319 62.809 63.200 -0.119 0.000 0.891 1475 S HN 0.621 nan 8.310 nan 0.000 0.442 1476 R N 0.313 120.635 120.500 -0.296 0.000 2.091 1476 R HA -0.017 4.323 4.340 -0.000 0.000 0.238 1476 R C 2.425 178.228 176.300 -0.827 0.000 1.136 1476 R CA 1.639 57.368 56.100 -0.618 0.000 0.959 1476 R CB -0.590 29.336 30.300 -0.623 0.000 0.856 1476 R HN 0.403 nan 8.270 nan 0.000 0.437 1477 L N 0.071 121.035 121.223 -0.432 0.000 1.989 1477 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 1477 L C 2.665 179.465 176.870 -0.117 0.000 1.071 1477 L CA 1.522 56.242 54.840 -0.200 0.000 0.749 1477 L CB -0.574 41.437 42.059 -0.080 0.000 0.890 1477 L HN 0.301 nan 8.230 nan 0.000 0.431 1478 A N -0.829 121.927 122.820 -0.107 0.000 1.883 1478 A HA -0.334 3.986 4.320 -0.000 0.000 0.217 1478 A C 2.079 179.643 177.584 -0.033 0.000 1.186 1478 A CA 2.164 54.170 52.037 -0.052 0.000 0.624 1478 A CB -0.974 17.999 19.000 -0.044 0.000 0.822 1478 A HN 0.573 nan 8.150 nan 0.000 0.444 1479 H N -1.959 117.029 119.070 -0.136 0.000 2.321 1479 H HA -0.181 4.375 4.556 -0.000 0.000 0.300 1479 H C 1.865 177.225 175.328 0.052 0.000 1.087 1479 H CA 2.283 58.289 56.048 -0.069 0.000 1.319 1479 H CB -0.257 29.442 29.762 -0.104 0.000 1.379 1479 H HN 0.508 nan 8.280 nan 0.000 0.501 1480 Y N 0.574 120.918 120.300 0.073 0.000 2.151 1480 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 1480 Y C 1.874 177.742 175.900 -0.052 0.000 1.166 1480 Y CA 1.262 59.375 58.100 0.022 0.000 1.163 1480 Y CB -0.621 37.861 38.460 0.037 0.000 0.974 1480 Y HN 0.411 nan 8.280 nan 0.000 0.511 1481 N N 0.547 119.310 118.700 0.106 0.000 2.313 1481 N HA -0.010 4.730 4.740 -0.000 0.000 0.207 1481 N C -0.191 175.302 175.510 -0.029 0.000 1.141 1481 N CA 0.117 53.187 53.050 0.032 0.000 0.830 1481 N CB -0.032 38.475 38.487 0.033 0.000 1.008 1481 N HN 0.277 nan 8.380 nan 0.000 0.481 1482 K N 0.884 121.228 120.400 -0.094 0.000 3.156 1482 K HA -0.184 4.136 4.320 -0.000 0.000 0.266 1482 K C -0.605 175.949 176.600 -0.076 0.000 0.966 1482 K CA 0.670 56.878 56.287 -0.133 0.000 0.719 1482 K CB -0.599 31.841 32.500 -0.100 0.000 1.333 1482 K HN 0.174 nan 8.250 nan 0.000 0.468 1483 R N -0.459 120.005 120.500 -0.060 0.000 2.589 1483 R HA 0.261 4.601 4.340 -0.000 0.000 0.293 1483 R C 0.734 177.020 176.300 -0.024 0.000 0.963 1483 R CA -0.635 55.446 56.100 -0.033 0.000 0.905 1483 R CB 1.632 31.918 30.300 -0.024 0.000 1.144 1483 R HN -0.011 nan 8.270 nan 0.000 0.459 1484 S N 0.102 115.793 115.700 -0.014 0.000 2.524 1484 S HA 0.046 4.516 4.470 -0.000 0.000 0.216 1484 S C 0.344 174.942 174.600 -0.005 0.000 0.987 1484 S CA 0.366 58.563 58.200 -0.004 0.000 0.909 1484 S CB 0.445 63.644 63.200 -0.002 0.000 0.781 1484 S HN 0.510 nan 8.310 nan 0.000 0.521 1485 T N 2.084 116.632 114.554 -0.010 0.000 2.829 1485 T HA 0.528 4.878 4.350 -0.000 0.000 0.280 1485 T C -0.414 174.274 174.700 -0.020 0.000 0.999 1485 T CA -0.374 61.719 62.100 -0.012 0.000 0.983 1485 T CB 1.545 70.408 68.868 -0.008 0.000 0.968 1485 T HN 0.067 nan 8.240 nan 0.000 0.446 1486 I N 4.115 124.670 120.570 -0.025 0.000 2.291 1486 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 1486 I C 1.095 177.191 176.117 -0.035 0.000 1.050 1486 I CA -0.362 60.915 61.300 -0.038 0.000 1.245 1486 I CB 0.827 38.796 38.000 -0.051 0.000 1.405 1486 I HN 0.740 nan 8.210 nan 0.000 0.478 1487 T N 0.674 115.208 114.554 -0.033 0.000 2.922 1487 T HA 0.269 4.619 4.350 -0.000 0.000 0.281 1487 T C 1.124 175.803 174.700 -0.036 0.000 1.005 1487 T CA -0.655 61.428 62.100 -0.028 0.000 0.982 1487 T CB 1.633 70.490 68.868 -0.017 0.000 1.158 1487 T HN 0.362 nan 8.240 nan 0.000 0.566 1488 S N -0.441 115.240 115.700 -0.031 0.000 2.400 1488 S HA -0.115 4.355 4.470 -0.000 0.000 0.232 1488 S C 2.031 176.612 174.600 -0.030 0.000 1.025 1488 S CA 1.314 59.493 58.200 -0.035 0.000 0.993 1488 S CB -0.549 62.636 63.200 -0.025 0.000 0.808 1488 S HN 0.733 nan 8.310 nan 0.000 0.478 1489 R N 0.939 121.426 120.500 -0.022 0.000 2.096 1489 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 1489 R C 1.940 178.225 176.300 -0.025 0.000 1.127 1489 R CA 1.425 57.514 56.100 -0.018 0.000 0.968 1489 R CB -0.073 30.220 30.300 -0.011 0.000 0.861 1489 R HN 0.235 nan 8.270 nan 0.000 0.440 1490 E N 0.116 120.295 120.200 -0.035 0.000 2.107 1490 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 1490 E C 1.752 178.317 176.600 -0.059 0.000 0.982 1490 E CA 0.818 57.191 56.400 -0.045 0.000 0.809 1490 E CB -0.008 29.659 29.700 -0.056 0.000 0.756 1490 E HN 0.269 nan 8.360 nan 0.000 0.459 1491 I N 0.830 121.360 120.570 -0.065 0.000 2.226 1491 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 1491 I C 2.423 178.504 176.117 -0.060 0.000 1.100 1491 I CA 1.404 62.656 61.300 -0.080 0.000 1.374 1491 I CB -1.047 36.904 38.000 -0.082 0.000 1.057 1491 I HN 0.255 nan 8.210 nan 0.000 0.413 1492 Q N 0.685 120.460 119.800 -0.042 0.000 2.020 1492 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 1492 Q C 2.168 178.155 176.000 -0.023 0.000 0.982 1492 Q CA 2.613 58.399 55.803 -0.027 0.000 0.838 1492 Q CB -0.007 28.721 28.738 -0.017 0.000 0.899 1492 Q HN 0.395 nan 8.270 nan 0.000 0.423 1493 T N 0.698 115.240 114.554 -0.021 0.000 2.746 1493 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 1493 T C 1.777 176.465 174.700 -0.020 0.000 1.039 1493 T CA 1.187 63.280 62.100 -0.013 0.000 1.142 1493 T CB -0.468 68.396 68.868 -0.006 0.000 0.866 1493 T HN 0.491 nan 8.240 nan 0.000 0.444 1494 A N 0.975 123.773 122.820 -0.037 0.000 1.908 1494 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 1494 A C 2.588 180.145 177.584 -0.045 0.000 1.181 1494 A CA 1.490 53.497 52.037 -0.050 0.000 0.627 1494 A CB -1.084 17.867 19.000 -0.082 0.000 0.818 1494 A HN 0.361 nan 8.150 nan 0.000 0.445 1495 V N 0.007 119.894 119.914 -0.044 0.000 2.343 1495 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 1495 V C 2.638 178.720 176.094 -0.020 0.000 1.051 1495 V CA 2.275 64.554 62.300 -0.035 0.000 1.036 1495 V CB -0.783 31.022 31.823 -0.029 0.000 0.654 1495 V HN 0.539 nan 8.190 nan 0.000 0.451 1496 R N -0.580 119.913 120.500 -0.013 0.000 2.115 1496 R HA -0.034 4.306 4.340 -0.000 0.000 0.230 1496 R C 2.220 178.517 176.300 -0.004 0.000 1.111 1496 R CA 1.107 57.204 56.100 -0.005 0.000 0.976 1496 R CB -0.293 30.007 30.300 -0.001 0.000 0.870 1496 R HN 0.431 nan 8.270 nan 0.000 0.445 1497 L N 0.174 121.393 121.223 -0.006 0.000 2.131 1497 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 1497 L C 2.166 179.033 176.870 -0.005 0.000 1.087 1497 L CA 1.005 55.844 54.840 -0.001 0.000 0.767 1497 L CB -0.156 41.905 42.059 0.003 0.000 0.917 1497 L HN 0.168 nan 8.230 nan 0.000 0.441 1498 L N -0.796 120.418 121.223 -0.015 0.000 2.145 1498 L HA 0.027 4.367 4.340 -0.000 0.000 0.201 1498 L C 0.799 177.662 176.870 -0.010 0.000 1.075 1498 L CA 0.245 55.075 54.840 -0.017 0.000 0.773 1498 L CB 0.025 42.064 42.059 -0.034 0.000 0.936 1498 L HN 0.096 nan 8.230 nan 0.000 0.451 1499 L N 0.185 121.402 121.223 -0.011 0.000 2.375 1499 L HA 0.299 4.639 4.340 -0.000 0.000 0.271 1499 L C -2.148 174.718 176.870 -0.006 0.000 1.107 1499 L CA -2.036 52.802 54.840 -0.004 0.000 0.806 1499 L CB -0.055 42.002 42.059 -0.003 0.000 1.146 1499 L HN -0.184 nan 8.230 nan 0.000 0.447 1500 P HA 0.081 nan 4.420 nan 0.000 0.271 1500 P C 0.773 178.060 177.300 -0.023 0.000 1.218 1500 P CA -0.040 63.053 63.100 -0.012 0.000 0.780 1500 P CB 0.898 32.592 31.700 -0.011 0.000 0.901 1501 G N 2.090 110.878 108.800 -0.020 0.000 3.665 1501 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.251 1501 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.251 1501 G C 1.447 176.321 174.900 -0.043 0.000 0.940 1501 G CA 1.605 46.691 45.100 -0.023 0.000 0.741 1501 G HN 0.550 nan 8.290 nan 0.000 1.302 1502 E N -0.171 119.983 120.200 -0.075 0.000 2.114 1502 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 1502 E C 2.558 179.003 176.600 -0.259 0.000 1.008 1502 E CA 1.251 57.554 56.400 -0.163 0.000 0.810 1502 E CB -0.514 29.068 29.700 -0.196 0.000 0.739 1502 E HN 0.313 nan 8.360 nan 0.000 0.456 1503 L N -0.042 121.077 121.223 -0.174 0.000 2.042 1503 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 1503 L C 2.208 179.050 176.870 -0.047 0.000 1.076 1503 L CA 2.118 56.883 54.840 -0.125 0.000 0.749 1503 L CB -1.089 40.938 42.059 -0.053 0.000 0.893 1503 L HN 0.241 nan 8.230 nan 0.000 0.432 1504 A N -1.033 121.771 122.820 -0.027 0.000 1.902 1504 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 1504 A C 2.424 180.030 177.584 0.036 0.000 1.181 1504 A CA 1.883 53.923 52.037 0.004 0.000 0.623 1504 A CB -0.540 18.460 19.000 -0.000 0.000 0.818 1504 A HN 0.427 nan 8.150 nan 0.000 0.443 1505 K N -0.774 119.655 120.400 0.048 0.000 2.032 1505 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 1505 K C 1.894 178.619 176.600 0.207 0.000 1.048 1505 K CA 1.944 58.303 56.287 0.120 0.000 0.927 1505 K CB -0.393 32.200 32.500 0.155 0.000 0.712 1505 K HN 0.787 nan 8.250 nan 0.000 0.441 1506 H N -0.995 118.077 119.070 0.004 0.000 2.395 1506 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 1506 H C 2.099 177.429 175.328 0.003 0.000 1.070 1506 H CA 0.496 56.547 56.048 0.004 0.000 1.356 1506 H CB 0.108 29.874 29.762 0.006 0.000 1.401 1506 H HN 0.380 nan 8.280 nan 0.000 0.524 1507 A N 0.944 123.844 122.820 0.134 0.000 1.902 1507 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 1507 A C 2.640 180.249 177.584 0.041 0.000 1.181 1507 A CA 1.361 53.438 52.037 0.066 0.000 0.623 1507 A CB -0.802 18.220 19.000 0.037 0.000 0.818 1507 A HN 0.179 nan 8.150 nan 0.000 0.443 1508 V N 0.906 120.845 119.914 0.042 0.000 2.295 1508 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 1508 V C 3.058 179.164 176.094 0.020 0.000 1.049 1508 V CA 2.419 64.733 62.300 0.024 0.000 1.024 1508 V CB -0.928 30.910 31.823 0.024 0.000 0.648 1508 V HN 0.836 nan 8.190 nan 0.000 0.447 1509 S N -0.265 115.451 115.700 0.027 0.000 2.368 1509 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 1509 S C 1.854 176.455 174.600 0.001 0.000 1.030 1509 S CA 1.427 59.630 58.200 0.005 0.000 0.999 1509 S CB -0.446 62.743 63.200 -0.020 0.000 0.844 1509 S HN 0.600 nan 8.310 nan 0.000 0.459 1510 E N 1.652 121.858 120.200 0.010 0.000 2.077 1510 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 1510 E C 2.352 178.956 176.600 0.006 0.000 0.989 1510 E CA 1.227 57.632 56.400 0.009 0.000 0.800 1510 E CB -1.157 28.556 29.700 0.021 0.000 0.746 1510 E HN 0.678 nan 8.360 nan 0.000 0.452 1511 G N 0.686 109.489 108.800 0.005 0.000 2.421 1511 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 1511 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 1511 G C 1.722 176.621 174.900 -0.002 0.000 1.171 1511 G CA 1.463 46.560 45.100 -0.005 0.000 0.775 1511 G HN 0.238 nan 8.290 nan 0.000 0.543 1512 T N 0.258 114.813 114.554 0.002 0.000 2.746 1512 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 1512 T C 2.225 176.933 174.700 0.013 0.000 1.039 1512 T CA 1.526 63.630 62.100 0.007 0.000 1.142 1512 T CB -0.131 68.741 68.868 0.006 0.000 0.866 1512 T HN 0.369 nan 8.240 nan 0.000 0.444 1513 K N 0.965 121.371 120.400 0.010 0.000 2.057 1513 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 1513 K C 2.498 179.114 176.600 0.026 0.000 1.049 1513 K CA 1.247 57.543 56.287 0.014 0.000 0.931 1513 K CB -0.305 32.198 32.500 0.005 0.000 0.714 1513 K HN 0.279 nan 8.250 nan 0.000 0.440 1514 A N 0.477 123.311 122.820 0.023 0.000 1.902 1514 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 1514 A C 2.200 179.818 177.584 0.058 0.000 1.181 1514 A CA 1.564 53.620 52.037 0.032 0.000 0.623 1514 A CB -0.517 18.487 19.000 0.007 0.000 0.818 1514 A HN 0.182 nan 8.150 nan 0.000 0.443 1515 V N -0.448 119.490 119.914 0.040 0.000 2.427 1515 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 1515 V C 2.706 178.873 176.094 0.121 0.000 1.051 1515 V CA 2.327 64.669 62.300 0.070 0.000 1.048 1515 V CB -1.131 30.710 31.823 0.030 0.000 0.666 1515 V HN 0.598 nan 8.190 nan 0.000 0.456 1516 T N -0.079 114.519 114.554 0.074 0.000 2.643 1516 T HA -0.275 4.075 4.350 -0.000 0.000 0.264 1516 T C 1.962 176.704 174.700 0.071 0.000 1.045 1516 T CA 2.055 64.191 62.100 0.061 0.000 1.155 1516 T CB -0.266 68.623 68.868 0.035 0.000 0.863 1516 T HN 0.466 nan 8.240 nan 0.000 0.420 1517 K N -0.222 120.220 120.400 0.070 0.000 2.074 1517 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 1517 K C 2.206 178.860 176.600 0.089 0.000 1.048 1517 K CA 1.582 57.908 56.287 0.065 0.000 0.926 1517 K CB -0.373 32.164 32.500 0.063 0.000 0.713 1517 K HN 0.450 nan 8.250 nan 0.000 0.444 1518 Y N 1.435 121.736 120.300 0.003 0.000 2.133 1518 Y HA -0.201 4.348 4.550 -0.000 0.000 0.287 1518 Y C 2.219 178.121 175.900 0.003 0.000 1.134 1518 Y CA 2.334 60.436 58.100 0.003 0.000 1.133 1518 Y CB -0.565 37.897 38.460 0.003 0.000 0.987 1518 Y HN 0.060 nan 8.280 nan 0.000 0.502 1519 T N -0.515 114.098 114.554 0.099 0.000 2.674 1519 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 1519 T C 1.125 175.789 174.700 -0.060 0.000 1.039 1519 T CA 1.574 63.673 62.100 -0.002 0.000 1.150 1519 T CB -0.498 68.412 68.868 0.070 0.000 0.864 1519 T HN 0.163 nan 8.240 nan 0.000 0.427 1520 S N 1.786 117.475 115.700 -0.018 0.000 4.120 1520 S HA 0.621 5.091 4.470 -0.000 0.000 0.215 1520 S C 0.223 174.798 174.600 -0.042 0.000 1.347 1520 S CA -0.216 57.970 58.200 -0.025 0.000 0.889 1520 S CB -0.669 62.529 63.200 -0.003 0.000 1.585 1520 S HN 0.654 nan 8.310 nan 0.000 0.447 1521 A N 2.231 125.003 122.820 -0.080 0.000 3.828 1521 A HA 0.597 4.917 4.320 -0.000 0.000 0.260 1521 A C -1.406 176.102 177.584 -0.127 0.000 0.983 1521 A CA -1.032 50.952 52.037 -0.087 0.000 0.549 1521 A CB 0.660 19.608 19.000 -0.087 0.000 1.718 1521 A HN 0.411 nan 8.150 nan 0.000 0.841 1522 K N 0.000 120.317 120.400 -0.138 0.000 2.780 1522 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1522 K CA 0.000 56.201 56.287 -0.143 0.000 0.838 1522 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 1522 K HN 0.000 nan 8.250 nan 0.000 0.543