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 1p34_1_H DATA FIRST_RESID 1428 DATA SEQUENCE KSRKESYAIY VYKVLKQVHP DTGISSKAMS IMNSFVNDVF ERIAGEASRL DATA SEQUENCE AHYNKRSTIT SREIQTAVRL LLPGELAKHA VSEGTKAVTK YTSA 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 -0.009 0.000 0.988 1428 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 1428 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 1429 S N 0.443 116.137 115.700 -0.010 0.000 2.921 1429 S HA 0.689 5.159 4.470 -0.000 0.000 0.315 1429 S C -0.659 173.932 174.600 -0.015 0.000 1.087 1429 S CA -0.830 57.363 58.200 -0.012 0.000 0.877 1429 S CB 2.159 65.352 63.200 -0.012 0.000 1.340 1429 S HN 0.352 nan 8.310 nan 0.000 0.622 1430 R N -0.194 120.296 120.500 -0.017 0.000 2.778 1430 R HA 0.619 4.959 4.340 -0.000 0.000 0.277 1430 R C -1.158 175.128 176.300 -0.024 0.000 0.977 1430 R CA -0.853 55.235 56.100 -0.021 0.000 0.950 1430 R CB 1.392 31.678 30.300 -0.024 0.000 1.165 1430 R HN 0.398 nan 8.270 nan 0.000 0.474 1431 K N 2.561 122.945 120.400 -0.027 0.000 2.621 1431 K HA 0.190 4.510 4.320 -0.000 0.000 0.233 1431 K C -0.974 175.603 176.600 -0.038 0.000 0.972 1431 K CA -0.259 56.012 56.287 -0.028 0.000 0.988 1431 K CB 1.187 33.676 32.500 -0.019 0.000 1.187 1431 K HN 0.644 nan 8.250 nan 0.000 0.471 1432 E N 0.756 120.923 120.200 -0.056 0.000 2.408 1432 E HA 0.135 4.485 4.350 -0.000 0.000 0.259 1432 E C -0.252 176.296 176.600 -0.088 0.000 1.110 1432 E CA 0.207 56.557 56.400 -0.083 0.000 0.929 1432 E CB 0.955 30.579 29.700 -0.126 0.000 0.971 1432 E HN 0.478 nan 8.360 nan 0.000 0.438 1433 S N 1.077 116.716 115.700 -0.102 0.000 2.567 1433 S HA 0.195 4.665 4.470 -0.000 0.000 0.270 1433 S C -0.877 173.690 174.600 -0.054 0.000 1.152 1433 S CA -0.668 57.500 58.200 -0.053 0.000 0.835 1433 S CB 0.384 63.594 63.200 0.016 0.000 1.115 1433 S HN 0.507 nan 8.310 nan 0.000 0.459 1434 Y N 2.094 122.476 120.300 0.137 0.000 2.529 1434 Y HA 0.276 4.826 4.550 -0.000 0.000 0.290 1434 Y C 2.393 178.440 175.900 0.245 0.000 1.177 1434 Y CA 0.660 58.921 58.100 0.269 0.000 1.305 1434 Y CB -0.447 38.119 38.460 0.176 0.000 1.047 1434 Y HN 0.842 nan 8.280 nan 0.000 0.522 1435 A N 1.341 124.294 122.820 0.222 0.000 1.896 1435 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 1435 A C 2.207 179.835 177.584 0.073 0.000 1.206 1435 A CA 2.487 54.607 52.037 0.139 0.000 0.647 1435 A CB -1.236 17.803 19.000 0.064 0.000 0.828 1435 A HN 0.649 nan 8.150 nan 0.000 0.455 1436 I N -4.099 116.390 120.570 -0.135 0.000 2.454 1436 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 1436 I C 2.216 178.188 176.117 -0.241 0.000 1.156 1436 I CA 1.716 62.852 61.300 -0.274 0.000 1.433 1436 I CB -0.592 37.101 38.000 -0.512 0.000 1.082 1436 I HN 0.339 nan 8.210 nan 0.000 0.432 1437 Y N 1.328 121.722 120.300 0.156 0.000 2.314 1437 Y HA 0.033 4.583 4.550 0.000 0.000 0.294 1437 Y C 2.702 178.702 175.900 0.167 0.000 1.119 1437 Y CA 0.890 59.088 58.100 0.163 0.000 1.179 1437 Y CB -0.966 37.612 38.460 0.196 0.000 1.025 1437 Y HN -0.075 nan 8.280 nan 0.000 0.541 1438 V N -0.567 119.539 119.914 0.320 0.000 2.332 1438 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 1438 V C 2.033 178.227 176.094 0.166 0.000 1.055 1438 V CA 2.052 64.489 62.300 0.228 0.000 1.038 1438 V CB -0.911 31.043 31.823 0.218 0.000 0.651 1438 V HN 0.427 nan 8.190 nan 0.000 0.450 1439 Y N 1.058 121.400 120.300 0.069 0.000 2.165 1439 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 1439 Y C 2.546 178.471 175.900 0.041 0.000 1.155 1439 Y CA 1.937 60.061 58.100 0.039 0.000 1.164 1439 Y CB -0.149 38.313 38.460 0.003 0.000 0.978 1439 Y HN 0.168 nan 8.280 nan 0.000 0.513 1440 K N -0.883 119.626 120.400 0.180 0.000 2.057 1440 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 1440 K C 1.901 178.525 176.600 0.040 0.000 1.049 1440 K CA 1.664 58.021 56.287 0.117 0.000 0.931 1440 K CB -0.364 32.222 32.500 0.142 0.000 0.714 1440 K HN 0.189 nan 8.250 nan 0.000 0.440 1441 V N 1.630 121.579 119.914 0.058 0.000 2.548 1441 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 1441 V C 2.081 178.164 176.094 -0.018 0.000 1.055 1441 V CA 1.072 63.394 62.300 0.036 0.000 1.065 1441 V CB -0.373 31.493 31.823 0.071 0.000 0.681 1441 V HN 0.274 nan 8.190 nan 0.000 0.462 1442 L N 0.370 121.551 121.223 -0.070 0.000 2.079 1442 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 1442 L C 2.315 179.112 176.870 -0.121 0.000 1.081 1442 L CA 1.963 56.738 54.840 -0.107 0.000 0.752 1442 L CB -0.857 41.065 42.059 -0.228 0.000 0.896 1442 L HN 0.119 nan 8.230 nan 0.000 0.433 1443 K N -0.088 120.209 120.400 -0.173 0.000 2.057 1443 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 1443 K C 2.115 178.680 176.600 -0.059 0.000 1.050 1443 K CA 1.612 57.830 56.287 -0.115 0.000 0.935 1443 K CB -0.533 31.912 32.500 -0.093 0.000 0.715 1443 K HN 0.575 nan 8.250 nan 0.000 0.439 1444 Q N 0.288 120.062 119.800 -0.044 0.000 2.170 1444 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 1444 Q C 2.037 177.988 176.000 -0.081 0.000 0.976 1444 Q CA 1.163 56.943 55.803 -0.040 0.000 0.858 1444 Q CB 0.033 28.760 28.738 -0.018 0.000 0.907 1444 Q HN 0.043 nan 8.270 nan 0.000 0.433 1445 V N -0.740 119.108 119.914 -0.110 0.000 2.426 1445 V HA -0.071 4.049 4.120 -0.000 0.000 0.242 1445 V C 0.677 176.511 176.094 -0.435 0.000 1.036 1445 V CA 1.034 63.188 62.300 -0.243 0.000 1.044 1445 V CB 0.041 31.752 31.823 -0.187 0.000 0.688 1445 V HN 0.334 nan 8.190 nan 0.000 0.462 1446 H N -0.623 118.416 119.070 -0.052 0.000 2.429 1446 H HA 0.261 4.817 4.556 0.000 0.000 0.231 1446 H C -2.023 173.268 175.328 -0.061 0.000 1.416 1446 H CA -1.594 54.424 56.048 -0.049 0.000 1.443 1446 H CB 1.151 30.881 29.762 -0.052 0.000 1.591 1446 H HN 0.252 nan 8.280 nan 0.000 0.507 1447 P HA -0.173 nan 4.420 nan 0.000 0.218 1447 P C 0.801 178.111 177.300 0.016 0.000 1.147 1447 P CA 1.429 64.531 63.100 0.004 0.000 0.827 1447 P CB 0.476 32.178 31.700 0.003 0.000 0.778 1448 D N -2.501 117.921 120.400 0.036 0.000 2.369 1448 D HA 0.062 4.702 4.640 -0.000 0.000 0.211 1448 D C 0.276 176.586 176.300 0.017 0.000 1.077 1448 D CA 0.497 54.513 54.000 0.027 0.000 0.842 1448 D CB 0.154 40.970 40.800 0.028 0.000 0.947 1448 D HN 0.169 nan 8.370 nan 0.000 0.509 1449 T N 0.325 114.887 114.554 0.014 0.000 2.907 1449 T HA 0.547 4.897 4.350 -0.000 0.000 0.284 1449 T C 0.566 175.246 174.700 -0.033 0.000 1.004 1449 T CA -0.550 61.535 62.100 -0.025 0.000 1.063 1449 T CB 2.214 71.038 68.868 -0.074 0.000 0.992 1449 T HN 0.007 nan 8.240 nan 0.000 0.483 1450 G N 0.493 109.281 108.800 -0.020 0.000 2.887 1450 G HA2 0.802 4.762 3.960 -0.000 0.000 0.277 1450 G HA3 0.802 4.762 3.960 -0.000 0.000 0.277 1450 G C -1.413 173.494 174.900 0.011 0.000 1.346 1450 G CA -0.708 44.402 45.100 0.017 0.000 1.058 1450 G HN 0.792 nan 8.290 nan 0.000 0.535 1451 I N 0.193 120.800 120.570 0.062 0.000 2.685 1451 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 1451 I C 0.205 176.362 176.117 0.067 0.000 1.292 1451 I CA -0.668 60.664 61.300 0.053 0.000 1.050 1451 I CB 1.969 40.005 38.000 0.061 0.000 1.301 1451 I HN 0.721 nan 8.210 nan 0.000 0.425 1452 S N 4.145 119.869 115.700 0.040 0.000 2.600 1452 S HA 0.267 4.737 4.470 -0.000 0.000 0.265 1452 S C 0.984 175.609 174.600 0.041 0.000 1.325 1452 S CA -0.073 58.148 58.200 0.036 0.000 1.002 1452 S CB 1.657 64.869 63.200 0.020 0.000 0.921 1452 S HN 0.687 nan 8.310 nan 0.000 0.554 1453 S N 1.316 117.036 115.700 0.033 0.000 2.353 1453 S HA -0.126 4.344 4.470 -0.000 0.000 0.222 1453 S C 1.866 176.487 174.600 0.034 0.000 1.035 1453 S CA 1.542 59.762 58.200 0.033 0.000 1.025 1453 S CB -0.522 62.691 63.200 0.021 0.000 0.902 1453 S HN 0.752 nan 8.310 nan 0.000 0.440 1454 K N 1.167 121.583 120.400 0.027 0.000 2.103 1454 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 1454 K C 2.331 178.950 176.600 0.031 0.000 1.048 1454 K CA 1.205 57.508 56.287 0.026 0.000 0.930 1454 K CB -0.298 32.213 32.500 0.018 0.000 0.716 1454 K HN 0.348 nan 8.250 nan 0.000 0.444 1455 A N 1.151 123.989 122.820 0.029 0.000 1.898 1455 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 1455 A C 2.100 179.712 177.584 0.046 0.000 1.181 1455 A CA 1.350 53.403 52.037 0.027 0.000 0.620 1455 A CB -0.368 18.642 19.000 0.016 0.000 0.819 1455 A HN 0.220 nan 8.150 nan 0.000 0.442 1456 M N 0.100 119.736 119.600 0.061 0.000 2.213 1456 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 1456 M C 2.042 178.396 176.300 0.090 0.000 1.062 1456 M CA 1.878 57.230 55.300 0.085 0.000 1.105 1456 M CB -0.733 31.922 32.600 0.092 0.000 1.385 1456 M HN 0.273 nan 8.290 nan 0.000 0.417 1457 S N 0.035 115.778 115.700 0.072 0.000 2.383 1457 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 1457 S C 1.833 176.483 174.600 0.085 0.000 1.026 1457 S CA 1.303 59.547 58.200 0.074 0.000 0.981 1457 S CB -0.408 62.824 63.200 0.054 0.000 0.818 1457 S HN 0.566 nan 8.310 nan 0.000 0.472 1458 I N 1.154 121.767 120.570 0.072 0.000 2.252 1458 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 1458 I C 2.268 178.458 176.117 0.123 0.000 1.102 1458 I CA 0.907 62.254 61.300 0.078 0.000 1.385 1458 I CB -0.281 37.743 38.000 0.040 0.000 1.064 1458 I HN 0.291 nan 8.210 nan 0.000 0.414 1459 M N 0.131 119.800 119.600 0.116 0.000 2.159 1459 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 1459 M C 2.016 178.450 176.300 0.223 0.000 1.063 1459 M CA 1.670 57.073 55.300 0.172 0.000 1.110 1459 M CB -1.670 31.009 32.600 0.131 0.000 1.374 1459 M HN 0.251 nan 8.290 nan 0.000 0.411 1460 N N 0.422 119.232 118.700 0.183 0.000 2.058 1460 N HA -0.094 4.646 4.740 -0.000 0.000 0.191 1460 N C 1.670 177.277 175.510 0.162 0.000 1.037 1460 N CA 1.886 55.055 53.050 0.199 0.000 0.848 1460 N CB -0.072 38.522 38.487 0.179 0.000 1.021 1460 N HN 0.168 nan 8.380 nan 0.000 0.422 1461 S N -0.272 115.516 115.700 0.146 0.000 2.365 1461 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 1461 S C 1.662 176.346 174.600 0.140 0.000 1.039 1461 S CA 1.136 59.410 58.200 0.124 0.000 1.033 1461 S CB -0.616 62.651 63.200 0.112 0.000 0.887 1461 S HN 0.473 nan 8.310 nan 0.000 0.447 1462 F N 2.490 122.451 119.950 0.019 0.000 2.095 1462 F HA -0.154 4.373 4.527 0.000 0.000 0.298 1462 F C 2.112 177.897 175.800 -0.026 0.000 1.104 1462 F CA 1.157 59.157 58.000 0.001 0.000 1.232 1462 F CB -0.655 38.343 39.000 -0.003 0.000 0.987 1462 F HN -0.014 nan 8.300 nan 0.000 0.475 1463 V N 0.885 120.704 119.914 -0.158 0.000 2.358 1463 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 1463 V C 2.269 178.177 176.094 -0.311 0.000 1.047 1463 V CA 2.070 64.118 62.300 -0.420 0.000 1.035 1463 V CB -0.866 30.610 31.823 -0.578 0.000 0.658 1463 V HN 0.375 nan 8.190 nan 0.000 0.452 1464 N N 0.227 118.862 118.700 -0.108 0.000 2.166 1464 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 1464 N C 1.675 177.196 175.510 0.019 0.000 1.019 1464 N CA 1.775 54.831 53.050 0.009 0.000 0.856 1464 N CB -0.353 38.173 38.487 0.066 0.000 0.993 1464 N HN 0.580 nan 8.380 nan 0.000 0.426 1465 D N 0.660 121.033 120.400 -0.045 0.000 2.078 1465 D HA -0.094 4.546 4.640 -0.000 0.000 0.193 1465 D C 1.937 178.176 176.300 -0.103 0.000 0.990 1465 D CA 0.897 54.869 54.000 -0.046 0.000 0.827 1465 D CB -0.007 40.776 40.800 -0.029 0.000 0.975 1465 D HN -0.071 nan 8.370 nan 0.000 0.451 1466 V N 0.339 120.087 119.914 -0.275 0.000 2.332 1466 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 1466 V C 2.216 178.228 176.094 -0.137 0.000 1.055 1466 V CA 1.729 63.868 62.300 -0.268 0.000 1.038 1466 V CB -0.839 30.700 31.823 -0.474 0.000 0.651 1466 V HN 0.249 nan 8.190 nan 0.000 0.450 1467 F N 1.387 121.203 119.950 -0.224 0.000 2.065 1467 F HA -0.252 4.275 4.527 0.000 0.000 0.298 1467 F C 2.441 178.186 175.800 -0.091 0.000 1.112 1467 F CA 2.401 60.315 58.000 -0.142 0.000 1.212 1467 F CB -0.252 38.685 39.000 -0.106 0.000 0.975 1467 F HN 0.194 nan 8.300 nan 0.000 0.476 1468 E N -0.087 120.209 120.200 0.160 0.000 2.058 1468 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 1468 E C 2.309 178.868 176.600 -0.070 0.000 0.997 1468 E CA 1.520 57.962 56.400 0.070 0.000 0.801 1468 E CB -0.241 29.524 29.700 0.108 0.000 0.746 1468 E HN 0.444 nan 8.360 nan 0.000 0.450 1469 R N 0.357 120.815 120.500 -0.069 0.000 2.091 1469 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 1469 R C 2.436 178.663 176.300 -0.121 0.000 1.136 1469 R CA 1.197 57.251 56.100 -0.078 0.000 0.959 1469 R CB -0.415 29.846 30.300 -0.064 0.000 0.856 1469 R HN 0.242 nan 8.270 nan 0.000 0.437 1470 I N 0.567 121.030 120.570 -0.179 0.000 2.202 1470 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 1470 I C 2.683 178.649 176.117 -0.252 0.000 1.091 1470 I CA 1.140 62.319 61.300 -0.202 0.000 1.368 1470 I CB -0.424 37.441 38.000 -0.224 0.000 1.058 1470 I HN 0.166 nan 8.210 nan 0.000 0.410 1471 A N 0.962 123.548 122.820 -0.390 0.000 1.877 1471 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 1471 A C 2.435 179.894 177.584 -0.207 0.000 1.186 1471 A CA 1.994 53.803 52.037 -0.381 0.000 0.620 1471 A CB -1.537 17.114 19.000 -0.582 0.000 0.822 1471 A HN 0.462 nan 8.150 nan 0.000 0.443 1472 G N -0.536 108.171 108.800 -0.155 0.000 2.446 1472 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 1472 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 1472 G C 1.483 176.328 174.900 -0.091 0.000 1.168 1472 G CA 1.488 46.535 45.100 -0.088 0.000 0.771 1472 G HN 0.580 nan 8.290 nan 0.000 0.551 1473 E N 0.797 120.938 120.200 -0.098 0.000 2.051 1473 E HA 0.046 4.396 4.350 -0.000 0.000 0.192 1473 E C 2.750 179.280 176.600 -0.118 0.000 0.991 1473 E CA 1.430 57.777 56.400 -0.088 0.000 0.799 1473 E CB -0.580 29.078 29.700 -0.070 0.000 0.748 1473 E HN 0.286 nan 8.360 nan 0.000 0.449 1474 A N 0.059 122.801 122.820 -0.131 0.000 1.908 1474 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 1474 A C 2.436 179.927 177.584 -0.156 0.000 1.181 1474 A CA 2.179 54.133 52.037 -0.138 0.000 0.627 1474 A CB -1.221 17.688 19.000 -0.152 0.000 0.818 1474 A HN 0.347 nan 8.150 nan 0.000 0.445 1475 S N -0.676 114.940 115.700 -0.141 0.000 2.365 1475 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 1475 S C 2.206 176.736 174.600 -0.116 0.000 1.039 1475 S CA 1.753 59.881 58.200 -0.120 0.000 1.033 1475 S CB -0.338 62.843 63.200 -0.033 0.000 0.887 1475 S HN 0.637 nan 8.310 nan 0.000 0.447 1476 R N 0.218 120.614 120.500 -0.174 0.000 2.073 1476 R HA 0.032 4.372 4.340 -0.000 0.000 0.234 1476 R C 2.467 178.322 176.300 -0.742 0.000 1.134 1476 R CA 1.499 57.333 56.100 -0.445 0.000 0.952 1476 R CB -0.622 29.413 30.300 -0.441 0.000 0.850 1476 R HN 0.394 nan 8.270 nan 0.000 0.433 1477 L N 0.360 121.329 121.223 -0.424 0.000 1.990 1477 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 1477 L C 2.684 179.440 176.870 -0.189 0.000 1.072 1477 L CA 1.623 56.319 54.840 -0.239 0.000 0.755 1477 L CB -0.609 41.389 42.059 -0.102 0.000 0.889 1477 L HN 0.305 nan 8.230 nan 0.000 0.432 1478 A N -1.095 121.597 122.820 -0.212 0.000 1.883 1478 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 1478 A C 2.103 179.571 177.584 -0.193 0.000 1.186 1478 A CA 1.768 53.681 52.037 -0.206 0.000 0.624 1478 A CB -0.912 17.920 19.000 -0.281 0.000 0.822 1478 A HN 0.484 nan 8.150 nan 0.000 0.444 1479 H N -1.724 117.250 119.070 -0.159 0.000 2.319 1479 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 1479 H C 2.097 177.434 175.328 0.014 0.000 1.092 1479 H CA 2.032 58.022 56.048 -0.098 0.000 1.302 1479 H CB -0.551 29.129 29.762 -0.137 0.000 1.373 1479 H HN 0.624 nan 8.280 nan 0.000 0.497 1480 Y N 1.211 121.577 120.300 0.109 0.000 2.165 1480 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 1480 Y C 2.056 177.976 175.900 0.032 0.000 1.155 1480 Y CA 0.706 58.839 58.100 0.055 0.000 1.164 1480 Y CB -0.598 37.881 38.460 0.032 0.000 0.978 1480 Y HN 0.231 nan 8.280 nan 0.000 0.513 1481 N N 0.587 119.386 118.700 0.165 0.000 2.362 1481 N HA -0.022 4.718 4.740 -0.000 0.000 0.204 1481 N C -0.219 175.320 175.510 0.048 0.000 1.166 1481 N CA 0.154 53.256 53.050 0.086 0.000 0.831 1481 N CB -0.082 38.436 38.487 0.052 0.000 1.008 1481 N HN 0.279 nan 8.380 nan 0.000 0.472 1482 K N 0.939 121.374 120.400 0.059 0.000 3.278 1482 K HA -0.191 4.129 4.320 -0.000 0.000 0.270 1482 K C -0.578 176.023 176.600 0.002 0.000 0.955 1482 K CA 0.662 56.973 56.287 0.040 0.000 0.723 1482 K CB -0.596 31.930 32.500 0.043 0.000 1.382 1482 K HN 0.167 nan 8.250 nan 0.000 0.461 1483 R N -0.461 120.016 120.500 -0.037 0.000 2.637 1483 R HA 0.263 4.603 4.340 -0.000 0.000 0.291 1483 R C 0.672 176.911 176.300 -0.102 0.000 0.963 1483 R CA -0.654 55.410 56.100 -0.060 0.000 0.901 1483 R CB 1.740 32.001 30.300 -0.066 0.000 1.160 1483 R HN -0.012 nan 8.270 nan 0.000 0.457 1484 S N 0.154 115.809 115.700 -0.075 0.000 2.524 1484 S HA 0.042 4.512 4.470 -0.000 0.000 0.216 1484 S C 0.328 174.874 174.600 -0.091 0.000 0.987 1484 S CA 0.481 58.633 58.200 -0.079 0.000 0.909 1484 S CB 0.457 63.633 63.200 -0.040 0.000 0.781 1484 S HN 0.540 nan 8.310 nan 0.000 0.521 1485 T N 1.894 116.396 114.554 -0.086 0.000 2.855 1485 T HA 0.560 4.910 4.350 -0.000 0.000 0.281 1485 T C -0.399 174.245 174.700 -0.094 0.000 1.007 1485 T CA -0.394 61.660 62.100 -0.077 0.000 1.009 1485 T CB 1.639 70.477 68.868 -0.051 0.000 0.983 1485 T HN 0.037 nan 8.240 nan 0.000 0.455 1486 I N 3.799 124.314 120.570 -0.091 0.000 2.306 1486 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 1486 I C 1.064 177.136 176.117 -0.075 0.000 1.036 1486 I CA -0.513 60.729 61.300 -0.097 0.000 1.221 1486 I CB 0.872 38.807 38.000 -0.108 0.000 1.385 1486 I HN 0.750 nan 8.210 nan 0.000 0.472 1487 T N 0.688 115.201 114.554 -0.067 0.000 2.923 1487 T HA 0.220 4.570 4.350 -0.000 0.000 0.281 1487 T C 1.304 175.969 174.700 -0.058 0.000 0.995 1487 T CA -0.304 61.763 62.100 -0.054 0.000 0.985 1487 T CB 1.544 70.388 68.868 -0.040 0.000 1.114 1487 T HN 0.539 nan 8.240 nan 0.000 0.548 1488 S N 0.094 115.763 115.700 -0.051 0.000 2.419 1488 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 1488 S C 2.007 176.579 174.600 -0.047 0.000 1.019 1488 S CA 0.866 59.034 58.200 -0.053 0.000 0.982 1488 S CB -0.720 62.453 63.200 -0.045 0.000 0.789 1488 S HN 0.792 nan 8.310 nan 0.000 0.490 1489 R N 1.856 122.333 120.500 -0.039 0.000 2.096 1489 R HA -0.121 4.219 4.340 -0.000 0.000 0.240 1489 R C 1.972 178.247 176.300 -0.041 0.000 1.139 1489 R CA 1.942 58.022 56.100 -0.033 0.000 0.952 1489 R CB -0.676 29.608 30.300 -0.027 0.000 0.854 1489 R HN 0.392 nan 8.270 nan 0.000 0.436 1490 E N -0.036 120.132 120.200 -0.055 0.000 2.106 1490 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 1490 E C 1.799 178.353 176.600 -0.076 0.000 0.984 1490 E CA 1.104 57.464 56.400 -0.068 0.000 0.806 1490 E CB -0.127 29.520 29.700 -0.089 0.000 0.750 1490 E HN 0.297 nan 8.360 nan 0.000 0.458 1491 I N 0.723 121.244 120.570 -0.082 0.000 2.315 1491 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 1491 I C 2.383 178.459 176.117 -0.068 0.000 1.117 1491 I CA 1.310 62.555 61.300 -0.092 0.000 1.404 1491 I CB -1.029 36.914 38.000 -0.094 0.000 1.071 1491 I HN 0.250 nan 8.210 nan 0.000 0.419 1492 Q N 0.674 120.444 119.800 -0.051 0.000 2.016 1492 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 1492 Q C 2.175 178.157 176.000 -0.029 0.000 0.978 1492 Q CA 2.504 58.287 55.803 -0.035 0.000 0.833 1492 Q CB 0.025 28.748 28.738 -0.025 0.000 0.895 1492 Q HN 0.384 nan 8.270 nan 0.000 0.427 1493 T N 0.751 115.288 114.554 -0.028 0.000 2.788 1493 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 1493 T C 1.749 176.435 174.700 -0.023 0.000 1.044 1493 T CA 1.161 63.250 62.100 -0.018 0.000 1.139 1493 T CB -0.439 68.422 68.868 -0.012 0.000 0.867 1493 T HN 0.483 nan 8.240 nan 0.000 0.454 1494 A N 1.063 123.858 122.820 -0.042 0.000 1.883 1494 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 1494 A C 2.594 180.152 177.584 -0.043 0.000 1.186 1494 A CA 1.631 53.638 52.037 -0.050 0.000 0.624 1494 A CB -1.146 17.804 19.000 -0.083 0.000 0.822 1494 A HN 0.353 nan 8.150 nan 0.000 0.444 1495 V N -0.240 119.648 119.914 -0.045 0.000 2.287 1495 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 1495 V C 2.637 178.722 176.094 -0.015 0.000 1.053 1495 V CA 2.426 64.707 62.300 -0.033 0.000 1.027 1495 V CB -0.804 31.002 31.823 -0.029 0.000 0.646 1495 V HN 0.549 nan 8.190 nan 0.000 0.447 1496 R N -0.714 119.780 120.500 -0.010 0.000 2.127 1496 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 1496 R C 2.189 178.490 176.300 0.001 0.000 1.134 1496 R CA 1.378 57.477 56.100 -0.001 0.000 0.975 1496 R CB -0.255 30.045 30.300 0.001 0.000 0.865 1496 R HN 0.459 nan 8.270 nan 0.000 0.447 1497 L N -0.299 120.922 121.223 -0.002 0.000 2.209 1497 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 1497 L C 1.942 178.812 176.870 -0.000 0.000 1.094 1497 L CA 0.755 55.596 54.840 0.003 0.000 0.790 1497 L CB -0.036 42.026 42.059 0.007 0.000 0.932 1497 L HN 0.211 nan 8.230 nan 0.000 0.447 1498 L N -0.867 120.350 121.223 -0.009 0.000 2.298 1498 L HA 0.103 4.443 4.340 -0.000 0.000 0.209 1498 L C 0.704 177.572 176.870 -0.002 0.000 1.084 1498 L CA 0.074 54.908 54.840 -0.010 0.000 0.816 1498 L CB 0.259 42.303 42.059 -0.026 0.000 0.967 1498 L HN 0.098 nan 8.230 nan 0.000 0.460 1499 L N 0.517 121.740 121.223 -0.001 0.000 2.334 1499 L HA 0.344 4.684 4.340 -0.000 0.000 0.277 1499 L C -2.168 174.707 176.870 0.008 0.000 1.075 1499 L CA -1.989 52.855 54.840 0.007 0.000 0.804 1499 L CB 0.563 42.627 42.059 0.009 0.000 1.174 1499 L HN -0.212 nan 8.230 nan 0.000 0.438 1500 P HA 0.081 nan 4.420 nan 0.000 0.271 1500 P C 0.806 178.105 177.300 -0.001 0.000 1.216 1500 P CA -0.033 63.069 63.100 0.003 0.000 0.776 1500 P CB 0.994 32.695 31.700 0.001 0.000 0.881 1501 G N 2.638 111.439 108.800 0.001 0.000 3.676 1501 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.271 1501 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.271 1501 G C 1.458 176.361 174.900 0.004 0.000 0.946 1501 G CA 1.479 46.582 45.100 0.004 0.000 0.788 1501 G HN 0.504 nan 8.290 nan 0.000 1.315 1502 E N -0.181 120.007 120.200 -0.020 0.000 2.058 1502 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 1502 E C 2.659 179.201 176.600 -0.096 0.000 0.997 1502 E CA 0.762 57.129 56.400 -0.055 0.000 0.801 1502 E CB -0.532 29.100 29.700 -0.113 0.000 0.746 1502 E HN 0.286 nan 8.360 nan 0.000 0.450 1503 L N 0.210 121.382 121.223 -0.085 0.000 2.013 1503 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 1503 L C 2.222 179.100 176.870 0.013 0.000 1.073 1503 L CA 2.182 56.988 54.840 -0.056 0.000 0.753 1503 L CB -1.387 40.660 42.059 -0.020 0.000 0.890 1503 L HN 0.198 nan 8.230 nan 0.000 0.432 1504 A N -0.948 121.884 122.820 0.020 0.000 1.877 1504 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 1504 A C 2.430 180.055 177.584 0.067 0.000 1.186 1504 A CA 2.049 54.107 52.037 0.035 0.000 0.620 1504 A CB -0.575 18.438 19.000 0.022 0.000 0.822 1504 A HN 0.434 nan 8.150 nan 0.000 0.443 1505 K N -0.854 119.603 120.400 0.095 0.000 2.015 1505 K HA -0.265 4.055 4.320 -0.000 0.000 0.216 1505 K C 1.971 178.680 176.600 0.180 0.000 1.052 1505 K CA 2.079 58.450 56.287 0.140 0.000 0.937 1505 K CB -0.457 32.162 32.500 0.198 0.000 0.719 1505 K HN 0.777 nan 8.250 nan 0.000 0.446 1506 H N -0.793 118.280 119.070 0.005 0.000 2.326 1506 H HA -0.071 4.485 4.556 -0.000 0.000 0.301 1506 H C 2.169 177.500 175.328 0.005 0.000 1.081 1506 H CA 0.728 56.780 56.048 0.006 0.000 1.334 1506 H CB -0.024 29.743 29.762 0.008 0.000 1.385 1506 H HN 0.427 nan 8.280 nan 0.000 0.504 1507 A N 0.974 123.880 122.820 0.143 0.000 1.917 1507 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 1507 A C 2.711 180.318 177.584 0.039 0.000 1.182 1507 A CA 1.801 53.880 52.037 0.070 0.000 0.633 1507 A CB -0.951 18.076 19.000 0.045 0.000 0.819 1507 A HN 0.205 nan 8.150 nan 0.000 0.448 1508 V N -0.738 119.198 119.914 0.037 0.000 2.358 1508 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 1508 V C 2.790 178.888 176.094 0.007 0.000 1.047 1508 V CA 2.205 64.514 62.300 0.015 0.000 1.035 1508 V CB -0.641 31.192 31.823 0.015 0.000 0.658 1508 V HN 0.682 nan 8.190 nan 0.000 0.452 1509 S N -0.487 115.216 115.700 0.005 0.000 2.354 1509 S HA -0.230 4.240 4.470 -0.000 0.000 0.219 1509 S C 2.064 176.658 174.600 -0.012 0.000 1.035 1509 S CA 1.751 59.938 58.200 -0.021 0.000 1.037 1509 S CB -0.299 62.861 63.200 -0.068 0.000 0.956 1509 S HN 0.620 nan 8.310 nan 0.000 0.428 1510 E N 0.591 120.792 120.200 0.001 0.000 2.070 1510 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 1510 E C 2.228 178.832 176.600 0.005 0.000 1.004 1510 E CA 1.339 57.744 56.400 0.008 0.000 0.805 1510 E CB -1.256 28.458 29.700 0.024 0.000 0.744 1510 E HN 0.637 nan 8.360 nan 0.000 0.451 1511 G N 0.606 109.407 108.800 0.002 0.000 2.446 1511 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 1511 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 1511 G C 1.717 176.614 174.900 -0.005 0.000 1.168 1511 G CA 1.603 46.699 45.100 -0.007 0.000 0.771 1511 G HN 0.266 nan 8.290 nan 0.000 0.551 1512 T N 0.177 114.729 114.554 -0.003 0.000 2.788 1512 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 1512 T C 2.206 176.910 174.700 0.008 0.000 1.044 1512 T CA 1.525 63.625 62.100 0.000 0.000 1.139 1512 T CB -0.095 68.771 68.868 -0.003 0.000 0.867 1512 T HN 0.371 nan 8.240 nan 0.000 0.454 1513 K N 0.926 121.330 120.400 0.006 0.000 2.025 1513 K HA 0.021 4.341 4.320 -0.000 0.000 0.207 1513 K C 2.573 179.190 176.600 0.027 0.000 1.049 1513 K CA 1.092 57.387 56.287 0.012 0.000 0.933 1513 K CB -0.306 32.198 32.500 0.005 0.000 0.714 1513 K HN 0.263 nan 8.250 nan 0.000 0.438 1514 A N 0.604 123.439 122.820 0.025 0.000 1.908 1514 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 1514 A C 2.229 179.851 177.584 0.065 0.000 1.181 1514 A CA 1.693 53.754 52.037 0.039 0.000 0.627 1514 A CB -0.652 18.357 19.000 0.016 0.000 0.818 1514 A HN 0.183 nan 8.150 nan 0.000 0.445 1515 V N -0.858 119.081 119.914 0.041 0.000 2.270 1515 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 1515 V C 2.723 178.884 176.094 0.112 0.000 1.043 1515 V CA 2.431 64.771 62.300 0.066 0.000 1.014 1515 V CB -1.178 30.659 31.823 0.022 0.000 0.645 1515 V HN 0.598 nan 8.190 nan 0.000 0.447 1516 T N -0.362 114.232 114.554 0.066 0.000 2.597 1516 T HA -0.336 4.014 4.350 -0.000 0.000 0.267 1516 T C 1.984 176.723 174.700 0.065 0.000 1.053 1516 T CA 2.407 64.540 62.100 0.055 0.000 1.165 1516 T CB -0.265 68.621 68.868 0.031 0.000 0.863 1516 T HN 0.439 nan 8.240 nan 0.000 0.427 1517 K N -0.533 119.907 120.400 0.067 0.000 2.044 1517 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 1517 K C 2.184 178.834 176.600 0.083 0.000 1.049 1517 K CA 1.745 58.069 56.287 0.061 0.000 0.927 1517 K CB -0.454 32.082 32.500 0.060 0.000 0.713 1517 K HN 0.447 nan 8.250 nan 0.000 0.443 1518 Y N 1.600 121.901 120.300 0.003 0.000 2.151 1518 Y HA -0.289 4.261 4.550 -0.000 0.000 0.284 1518 Y C 2.110 178.012 175.900 0.002 0.000 1.166 1518 Y CA 2.421 60.523 58.100 0.004 0.000 1.163 1518 Y CB -0.596 37.866 38.460 0.003 0.000 0.974 1518 Y HN 0.117 nan 8.280 nan 0.000 0.511 1519 T N -0.679 113.923 114.554 0.080 0.000 2.674 1519 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 1519 T C 1.191 175.848 174.700 -0.072 0.000 1.039 1519 T CA 1.536 63.630 62.100 -0.010 0.000 1.150 1519 T CB -0.492 68.412 68.868 0.059 0.000 0.864 1519 T HN 0.193 nan 8.240 nan 0.000 0.427 1520 S N 1.932 117.611 115.700 -0.034 0.000 4.117 1520 S HA 0.580 5.050 4.470 -0.000 0.000 0.191 1520 S C 0.114 174.676 174.600 -0.063 0.000 1.308 1520 S CA -0.420 57.757 58.200 -0.038 0.000 0.906 1520 S CB -0.797 62.395 63.200 -0.014 0.000 1.565 1520 S HN 0.635 nan 8.310 nan 0.000 0.439 1521 A N 0.000 122.757 122.820 -0.106 0.000 2.254 1521 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1521 A CA 0.000 51.965 52.037 -0.119 0.000 0.836 1521 A CB 0.000 18.911 19.000 -0.148 0.000 0.831 1521 A HN 0.000 nan 8.150 nan 0.000 0.486