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 3c1b_1_H DATA FIRST_RESID 1428 DATA SEQUENCE KTRKESYAIY 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 0.000 176.593 176.600 -0.012 0.000 0.988 1428 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 1428 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 1429 T N 2.426 116.973 114.554 -0.011 0.000 2.185 1429 T HA -0.216 4.134 4.350 0.000 0.000 0.542 1429 T C -0.615 174.075 174.700 -0.016 0.000 0.855 1429 T CA 1.075 63.167 62.100 -0.013 0.000 2.915 1429 T CB -1.278 67.584 68.868 -0.011 0.000 1.678 1429 T HN 0.467 nan 8.240 nan 0.000 0.387 1430 R N 1.578 122.067 120.500 -0.019 0.000 2.537 1430 R HA 0.437 4.777 4.340 0.000 0.000 0.280 1430 R C -0.029 176.255 176.300 -0.027 0.000 1.058 1430 R CA -0.307 55.779 56.100 -0.023 0.000 1.057 1430 R CB 0.515 30.801 30.300 -0.024 0.000 0.973 1430 R HN 0.129 nan 8.270 nan 0.000 0.438 1431 K N 2.906 123.290 120.400 -0.027 0.000 2.281 1431 K HA 0.174 4.494 4.320 0.000 0.000 0.272 1431 K C -0.430 176.145 176.600 -0.042 0.000 1.048 1431 K CA -0.290 55.979 56.287 -0.031 0.000 0.898 1431 K CB 1.340 33.828 32.500 -0.021 0.000 1.128 1431 K HN 0.681 nan 8.250 nan 0.000 0.460 1432 E N 0.965 121.129 120.200 -0.061 0.000 2.373 1432 E HA 0.196 4.546 4.350 0.000 0.000 0.263 1432 E C -0.024 176.515 176.600 -0.102 0.000 1.073 1432 E CA -0.102 56.245 56.400 -0.089 0.000 0.894 1432 E CB 1.159 30.782 29.700 -0.128 0.000 1.008 1432 E HN 0.613 nan 8.360 nan 0.000 0.420 1433 S N 1.259 116.891 115.700 -0.113 0.000 2.615 1433 S HA 0.228 4.698 4.470 0.000 0.000 0.269 1433 S C -0.938 173.629 174.600 -0.054 0.000 1.161 1433 S CA -0.718 57.441 58.200 -0.069 0.000 0.817 1433 S CB 0.307 63.519 63.200 0.020 0.000 1.131 1433 S HN 0.509 nan 8.310 nan 0.000 0.467 1434 Y N 1.317 121.699 120.300 0.137 0.000 2.470 1434 Y HA 0.426 4.976 4.550 0.000 0.000 0.284 1434 Y C 2.270 178.295 175.900 0.208 0.000 1.188 1434 Y CA 0.194 58.455 58.100 0.268 0.000 1.269 1434 Y CB -0.396 38.174 38.460 0.183 0.000 1.094 1434 Y HN 0.852 nan 8.280 nan 0.000 0.518 1435 A N 1.235 124.179 122.820 0.207 0.000 1.903 1435 A HA -0.259 4.061 4.320 0.000 0.000 0.219 1435 A C 2.185 179.816 177.584 0.079 0.000 1.191 1435 A CA 2.407 54.520 52.037 0.126 0.000 0.638 1435 A CB -1.006 18.023 19.000 0.048 0.000 0.823 1435 A HN 0.668 nan 8.150 nan 0.000 0.451 1436 I N -4.006 116.510 120.570 -0.090 0.000 2.252 1436 I HA -0.214 3.956 4.170 0.000 0.000 0.245 1436 I C 2.315 178.350 176.117 -0.138 0.000 1.102 1436 I CA 1.666 62.847 61.300 -0.198 0.000 1.385 1436 I CB -0.708 37.024 38.000 -0.446 0.000 1.064 1436 I HN 0.331 nan 8.210 nan 0.000 0.414 1437 Y N 1.316 121.705 120.300 0.148 0.000 2.314 1437 Y HA -0.030 4.520 4.550 0.000 0.000 0.293 1437 Y C 2.697 178.687 175.900 0.149 0.000 1.129 1437 Y CA 0.962 59.151 58.100 0.148 0.000 1.201 1437 Y CB -0.759 37.805 38.460 0.174 0.000 0.999 1437 Y HN -0.039 nan 8.280 nan 0.000 0.541 1438 V N -0.905 119.192 119.914 0.305 0.000 2.427 1438 V HA -0.301 3.819 4.120 0.000 0.000 0.248 1438 V C 1.961 178.158 176.094 0.171 0.000 1.051 1438 V CA 1.707 64.140 62.300 0.221 0.000 1.048 1438 V CB -0.755 31.198 31.823 0.217 0.000 0.666 1438 V HN 0.407 nan 8.190 nan 0.000 0.456 1439 Y N 1.161 121.500 120.300 0.064 0.000 2.181 1439 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 1439 Y C 2.469 178.392 175.900 0.038 0.000 1.146 1439 Y CA 1.700 59.821 58.100 0.036 0.000 1.164 1439 Y CB -0.143 38.318 38.460 0.003 0.000 0.982 1439 Y HN 0.185 nan 8.280 nan 0.000 0.515 1440 K N -0.849 119.614 120.400 0.104 0.000 2.032 1440 K HA -0.166 4.154 4.320 0.000 0.000 0.209 1440 K C 1.959 178.552 176.600 -0.012 0.000 1.048 1440 K CA 1.817 58.131 56.287 0.045 0.000 0.927 1440 K CB -0.552 32.011 32.500 0.104 0.000 0.712 1440 K HN 0.152 nan 8.250 nan 0.000 0.441 1441 V N 1.770 121.700 119.914 0.026 0.000 2.407 1441 V HA -0.227 3.893 4.120 0.000 0.000 0.248 1441 V C 2.180 178.244 176.094 -0.049 0.000 1.055 1441 V CA 1.364 63.668 62.300 0.007 0.000 1.049 1441 V CB -0.438 31.413 31.823 0.046 0.000 0.662 1441 V HN 0.269 nan 8.190 nan 0.000 0.455 1442 L N 0.185 121.353 121.223 -0.091 0.000 2.046 1442 L HA -0.120 4.220 4.340 0.000 0.000 0.208 1442 L C 2.350 179.127 176.870 -0.155 0.000 1.077 1442 L CA 1.954 56.719 54.840 -0.124 0.000 0.747 1442 L CB -0.760 41.178 42.059 -0.201 0.000 0.896 1442 L HN 0.119 nan 8.230 nan 0.000 0.432 1443 K N -0.256 120.008 120.400 -0.226 0.000 2.211 1443 K HA -0.117 4.203 4.320 0.000 0.000 0.203 1443 K C 2.077 178.622 176.600 -0.091 0.000 1.050 1443 K CA 1.283 57.469 56.287 -0.168 0.000 0.945 1443 K CB -0.302 32.093 32.500 -0.174 0.000 0.732 1443 K HN 0.594 nan 8.250 nan 0.000 0.451 1444 Q N 0.057 119.809 119.800 -0.081 0.000 2.079 1444 Q HA -0.063 4.278 4.340 0.000 0.000 0.200 1444 Q C 2.112 178.049 176.000 -0.104 0.000 0.974 1444 Q CA 1.150 56.913 55.803 -0.068 0.000 0.840 1444 Q CB 0.026 28.734 28.738 -0.050 0.000 0.898 1444 Q HN 0.017 nan 8.270 nan 0.000 0.430 1445 V N -0.176 119.649 119.914 -0.148 0.000 2.488 1445 V HA -0.113 4.007 4.120 0.000 0.000 0.246 1445 V C 0.525 176.332 176.094 -0.478 0.000 1.046 1445 V CA 1.188 63.309 62.300 -0.298 0.000 1.053 1445 V CB -0.081 31.562 31.823 -0.299 0.000 0.679 1445 V HN 0.358 nan 8.190 nan 0.000 0.458 1446 H N -1.380 117.656 119.070 -0.057 0.000 2.651 1446 H HA 0.256 4.812 4.556 0.000 0.000 0.252 1446 H C -2.075 173.213 175.328 -0.066 0.000 1.365 1446 H CA -1.685 54.332 56.048 -0.052 0.000 1.539 1446 H CB 1.243 30.976 29.762 -0.049 0.000 1.621 1446 H HN 0.193 nan 8.280 nan 0.000 0.526 1447 P HA -0.148 nan 4.420 nan 0.000 0.217 1447 P C 0.634 177.939 177.300 0.009 0.000 1.148 1447 P CA 1.383 64.483 63.100 -0.001 0.000 0.834 1447 P CB 0.461 32.161 31.700 0.001 0.000 0.783 1448 D N -1.853 118.566 120.400 0.031 0.000 2.427 1448 D HA 0.096 4.736 4.640 0.000 0.000 0.224 1448 D C -0.029 176.278 176.300 0.012 0.000 1.157 1448 D CA 0.428 54.441 54.000 0.021 0.000 0.828 1448 D CB -0.008 40.804 40.800 0.020 0.000 0.974 1448 D HN 0.118 nan 8.370 nan 0.000 0.498 1449 T N -0.069 114.491 114.554 0.010 0.000 2.823 1449 T HA 0.602 4.952 4.350 0.000 0.000 0.279 1449 T C 0.564 175.265 174.700 0.002 0.000 0.998 1449 T CA -0.682 61.411 62.100 -0.012 0.000 0.994 1449 T CB 2.369 71.211 68.868 -0.044 0.000 0.960 1449 T HN 0.036 nan 8.240 nan 0.000 0.448 1450 G N 1.030 109.846 108.800 0.026 0.000 2.642 1450 G HA2 0.814 4.774 3.960 0.000 0.000 0.291 1450 G HA3 0.814 4.774 3.960 0.000 0.000 0.291 1450 G C -1.240 173.707 174.900 0.077 0.000 1.345 1450 G CA -0.690 44.462 45.100 0.086 0.000 1.043 1450 G HN 0.804 nan 8.290 nan 0.000 0.528 1451 I N -0.000 120.643 120.570 0.123 0.000 2.649 1451 I HA 0.346 4.516 4.170 0.000 0.000 0.289 1451 I C 0.284 176.450 176.117 0.082 0.000 1.222 1451 I CA -0.704 60.652 61.300 0.093 0.000 1.046 1451 I CB 1.908 39.979 38.000 0.118 0.000 1.272 1451 I HN 0.731 nan 8.210 nan 0.000 0.425 1452 S N 4.095 119.824 115.700 0.050 0.000 2.596 1452 S HA 0.107 4.577 4.470 0.000 0.000 0.260 1452 S C 1.134 175.758 174.600 0.039 0.000 1.336 1452 S CA 0.370 58.592 58.200 0.036 0.000 0.993 1452 S CB 1.645 64.859 63.200 0.023 0.000 0.923 1452 S HN 0.746 nan 8.310 nan 0.000 0.567 1453 S N 0.966 116.682 115.700 0.026 0.000 2.368 1453 S HA -0.117 4.353 4.470 0.000 0.000 0.225 1453 S C 1.764 176.383 174.600 0.031 0.000 1.030 1453 S CA 1.405 59.620 58.200 0.025 0.000 0.999 1453 S CB -0.650 62.557 63.200 0.012 0.000 0.844 1453 S HN 0.755 nan 8.310 nan 0.000 0.459 1454 K N 0.801 121.216 120.400 0.026 0.000 2.097 1454 K HA 0.003 4.323 4.320 0.000 0.000 0.206 1454 K C 2.356 178.977 176.600 0.034 0.000 1.049 1454 K CA 1.157 57.460 56.287 0.027 0.000 0.933 1454 K CB -0.334 32.178 32.500 0.020 0.000 0.717 1454 K HN 0.433 nan 8.250 nan 0.000 0.442 1455 A N 1.148 123.989 122.820 0.034 0.000 1.898 1455 A HA -0.165 4.155 4.320 0.000 0.000 0.216 1455 A C 2.107 179.723 177.584 0.054 0.000 1.181 1455 A CA 1.358 53.417 52.037 0.036 0.000 0.620 1455 A CB -0.356 18.662 19.000 0.031 0.000 0.819 1455 A HN 0.222 nan 8.150 nan 0.000 0.442 1456 M N -0.145 119.494 119.600 0.065 0.000 2.159 1456 M HA -0.054 4.426 4.480 0.000 0.000 0.263 1456 M C 2.201 178.554 176.300 0.090 0.000 1.063 1456 M CA 1.987 57.339 55.300 0.087 0.000 1.110 1456 M CB -0.651 32.000 32.600 0.086 0.000 1.374 1456 M HN 0.358 nan 8.290 nan 0.000 0.411 1457 S N -0.180 115.562 115.700 0.071 0.000 2.368 1457 S HA -0.082 4.388 4.470 0.000 0.000 0.225 1457 S C 1.904 176.555 174.600 0.085 0.000 1.030 1457 S CA 1.479 59.723 58.200 0.073 0.000 0.999 1457 S CB -0.441 62.791 63.200 0.053 0.000 0.844 1457 S HN 0.585 nan 8.310 nan 0.000 0.459 1458 I N 1.323 121.938 120.570 0.075 0.000 2.226 1458 I HA -0.191 3.979 4.170 0.000 0.000 0.245 1458 I C 2.508 178.698 176.117 0.122 0.000 1.100 1458 I CA 1.072 62.421 61.300 0.082 0.000 1.374 1458 I CB -0.269 37.761 38.000 0.050 0.000 1.057 1458 I HN 0.340 nan 8.210 nan 0.000 0.413 1459 M N -0.013 119.656 119.600 0.116 0.000 2.159 1459 M HA -0.210 4.270 4.480 0.000 0.000 0.263 1459 M C 2.077 178.504 176.300 0.212 0.000 1.063 1459 M CA 1.644 57.043 55.300 0.164 0.000 1.110 1459 M CB -1.664 31.014 32.600 0.129 0.000 1.374 1459 M HN 0.263 nan 8.290 nan 0.000 0.411 1460 N N 0.330 119.135 118.700 0.176 0.000 2.120 1460 N HA -0.094 4.646 4.740 0.000 0.000 0.188 1460 N C 1.611 177.217 175.510 0.160 0.000 1.024 1460 N CA 1.779 54.946 53.050 0.194 0.000 0.852 1460 N CB -0.015 38.580 38.487 0.180 0.000 1.003 1460 N HN 0.171 nan 8.380 nan 0.000 0.424 1461 S N -0.423 115.364 115.700 0.144 0.000 2.368 1461 S HA -0.101 4.369 4.470 0.000 0.000 0.225 1461 S C 1.582 176.258 174.600 0.127 0.000 1.030 1461 S CA 0.914 59.187 58.200 0.121 0.000 0.999 1461 S CB -0.552 62.716 63.200 0.113 0.000 0.844 1461 S HN 0.486 nan 8.310 nan 0.000 0.459 1462 F N 2.617 122.579 119.950 0.020 0.000 2.095 1462 F HA -0.149 4.378 4.527 0.000 0.000 0.298 1462 F C 2.094 177.879 175.800 -0.025 0.000 1.104 1462 F CA 1.192 59.194 58.000 0.002 0.000 1.232 1462 F CB -0.654 38.346 39.000 -0.001 0.000 0.987 1462 F HN -0.021 nan 8.300 nan 0.000 0.475 1463 V N 0.873 120.678 119.914 -0.182 0.000 2.427 1463 V HA -0.292 3.829 4.120 0.000 0.000 0.248 1463 V C 2.306 178.211 176.094 -0.315 0.000 1.051 1463 V CA 2.031 64.075 62.300 -0.427 0.000 1.048 1463 V CB -0.879 30.591 31.823 -0.589 0.000 0.666 1463 V HN 0.391 nan 8.190 nan 0.000 0.456 1464 N N 0.245 118.875 118.700 -0.118 0.000 2.142 1464 N HA -0.175 4.565 4.740 0.000 0.000 0.186 1464 N C 1.718 177.247 175.510 0.031 0.000 1.023 1464 N CA 1.802 54.865 53.050 0.022 0.000 0.852 1464 N CB -0.331 38.206 38.487 0.084 0.000 0.998 1464 N HN 0.565 nan 8.380 nan 0.000 0.424 1465 D N 0.767 121.143 120.400 -0.040 0.000 2.087 1465 D HA -0.104 4.537 4.640 0.000 0.000 0.192 1465 D C 1.950 178.191 176.300 -0.100 0.000 0.993 1465 D CA 0.928 54.902 54.000 -0.044 0.000 0.828 1465 D CB -0.122 40.657 40.800 -0.035 0.000 0.968 1465 D HN -0.064 nan 8.370 nan 0.000 0.448 1466 V N 0.318 120.073 119.914 -0.264 0.000 2.407 1466 V HA -0.189 3.931 4.120 0.000 0.000 0.248 1466 V C 2.258 178.260 176.094 -0.152 0.000 1.055 1466 V CA 1.730 63.864 62.300 -0.276 0.000 1.049 1466 V CB -0.829 30.686 31.823 -0.512 0.000 0.662 1466 V HN 0.260 nan 8.190 nan 0.000 0.455 1467 F N 1.464 121.279 119.950 -0.225 0.000 2.095 1467 F HA -0.209 4.318 4.527 0.000 0.000 0.298 1467 F C 2.410 178.154 175.800 -0.094 0.000 1.104 1467 F CA 2.237 60.151 58.000 -0.144 0.000 1.232 1467 F CB -0.219 38.718 39.000 -0.106 0.000 0.987 1467 F HN 0.213 nan 8.300 nan 0.000 0.475 1468 E N 0.093 120.345 120.200 0.087 0.000 2.077 1468 E HA -0.216 4.134 4.350 0.000 0.000 0.193 1468 E C 2.308 178.841 176.600 -0.112 0.000 0.989 1468 E CA 1.327 57.731 56.400 0.007 0.000 0.800 1468 E CB -0.260 29.500 29.700 0.100 0.000 0.746 1468 E HN 0.483 nan 8.360 nan 0.000 0.452 1469 R N 0.476 120.917 120.500 -0.098 0.000 2.081 1469 R HA -0.098 4.242 4.340 0.000 0.000 0.235 1469 R C 2.442 178.658 176.300 -0.140 0.000 1.131 1469 R CA 1.139 57.181 56.100 -0.097 0.000 0.960 1469 R CB -0.326 29.928 30.300 -0.078 0.000 0.856 1469 R HN 0.216 nan 8.270 nan 0.000 0.436 1470 I N 0.489 120.941 120.570 -0.195 0.000 2.252 1470 I HA -0.205 3.965 4.170 0.000 0.000 0.245 1470 I C 2.617 178.574 176.117 -0.267 0.000 1.102 1470 I CA 1.067 62.239 61.300 -0.213 0.000 1.385 1470 I CB -0.397 37.467 38.000 -0.227 0.000 1.064 1470 I HN 0.175 nan 8.210 nan 0.000 0.414 1471 A N 0.987 123.563 122.820 -0.407 0.000 1.902 1471 A HA -0.108 4.212 4.320 0.000 0.000 0.217 1471 A C 2.417 179.862 177.584 -0.232 0.000 1.181 1471 A CA 1.852 53.647 52.037 -0.402 0.000 0.623 1471 A CB -1.375 17.251 19.000 -0.622 0.000 0.818 1471 A HN 0.454 nan 8.150 nan 0.000 0.443 1472 G N -0.335 108.358 108.800 -0.180 0.000 2.433 1472 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 1472 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 1472 G C 1.466 176.296 174.900 -0.116 0.000 1.186 1472 G CA 1.371 46.404 45.100 -0.112 0.000 0.779 1472 G HN 0.547 nan 8.290 nan 0.000 0.543 1473 E N 1.091 121.223 120.200 -0.114 0.000 2.085 1473 E HA -0.033 4.317 4.350 0.000 0.000 0.194 1473 E C 2.683 179.200 176.600 -0.139 0.000 0.994 1473 E CA 1.602 57.939 56.400 -0.104 0.000 0.801 1473 E CB -0.670 28.983 29.700 -0.077 0.000 0.743 1473 E HN 0.295 nan 8.360 nan 0.000 0.453 1474 A N -0.106 122.624 122.820 -0.150 0.000 1.933 1474 A HA -0.189 4.131 4.320 0.000 0.000 0.218 1474 A C 2.443 179.911 177.584 -0.192 0.000 1.175 1474 A CA 2.002 53.944 52.037 -0.158 0.000 0.628 1474 A CB -1.046 17.856 19.000 -0.163 0.000 0.814 1474 A HN 0.338 nan 8.150 nan 0.000 0.444 1475 S N -0.590 114.995 115.700 -0.193 0.000 2.356 1475 S HA -0.202 4.269 4.470 0.000 0.000 0.223 1475 S C 2.204 176.651 174.600 -0.254 0.000 1.032 1475 S CA 1.573 59.642 58.200 -0.218 0.000 1.005 1475 S CB -0.319 62.811 63.200 -0.118 0.000 0.867 1475 S HN 0.635 nan 8.310 nan 0.000 0.449 1476 R N 0.283 120.630 120.500 -0.255 0.000 2.081 1476 R HA 0.001 4.341 4.340 0.000 0.000 0.235 1476 R C 2.414 178.221 176.300 -0.822 0.000 1.131 1476 R CA 1.514 57.282 56.100 -0.553 0.000 0.960 1476 R CB -0.560 29.387 30.300 -0.588 0.000 0.856 1476 R HN 0.399 nan 8.270 nan 0.000 0.436 1477 L N 0.157 121.115 121.223 -0.441 0.000 2.012 1477 L HA -0.229 4.111 4.340 0.000 0.000 0.210 1477 L C 2.662 179.441 176.870 -0.152 0.000 1.073 1477 L CA 1.457 56.168 54.840 -0.215 0.000 0.748 1477 L CB -0.517 41.480 42.059 -0.102 0.000 0.891 1477 L HN 0.283 nan 8.230 nan 0.000 0.431 1478 A N -1.149 121.548 122.820 -0.206 0.000 1.877 1478 A HA -0.234 4.087 4.320 0.000 0.000 0.216 1478 A C 2.126 179.625 177.584 -0.140 0.000 1.186 1478 A CA 1.429 53.356 52.037 -0.182 0.000 0.620 1478 A CB -0.759 18.083 19.000 -0.264 0.000 0.822 1478 A HN 0.417 nan 8.150 nan 0.000 0.443 1479 H N -1.387 117.600 119.070 -0.139 0.000 2.290 1479 H HA -0.167 4.389 4.556 0.000 0.000 0.298 1479 H C 2.077 177.430 175.328 0.043 0.000 1.087 1479 H CA 2.013 58.014 56.048 -0.079 0.000 1.291 1479 H CB -0.698 28.985 29.762 -0.132 0.000 1.369 1479 H HN 0.601 nan 8.280 nan 0.000 0.492 1480 Y N 1.137 121.509 120.300 0.121 0.000 2.193 1480 Y HA -0.150 4.400 4.550 0.000 0.000 0.285 1480 Y C 2.003 177.925 175.900 0.037 0.000 1.166 1480 Y CA 0.782 58.917 58.100 0.058 0.000 1.181 1480 Y CB -0.590 37.890 38.460 0.034 0.000 0.976 1480 Y HN 0.260 nan 8.280 nan 0.000 0.520 1481 N N 0.355 119.163 118.700 0.181 0.000 2.276 1481 N HA -0.001 4.739 4.740 0.000 0.000 0.212 1481 N C -0.209 175.340 175.510 0.065 0.000 1.127 1481 N CA 0.097 53.206 53.050 0.099 0.000 0.834 1481 N CB 0.015 38.541 38.487 0.064 0.000 1.014 1481 N HN 0.246 nan 8.380 nan 0.000 0.491 1482 K N 0.935 121.384 120.400 0.083 0.000 3.278 1482 K HA -0.186 4.134 4.320 0.000 0.000 0.270 1482 K C -0.626 175.992 176.600 0.030 0.000 0.955 1482 K CA 0.655 56.981 56.287 0.065 0.000 0.723 1482 K CB -0.550 31.983 32.500 0.055 0.000 1.382 1482 K HN 0.130 nan 8.250 nan 0.000 0.461 1483 R N -0.438 120.063 120.500 0.002 0.000 2.562 1483 R HA 0.258 4.598 4.340 0.000 0.000 0.298 1483 R C 0.647 176.913 176.300 -0.057 0.000 0.961 1483 R CA -0.641 55.443 56.100 -0.026 0.000 0.881 1483 R CB 1.734 32.011 30.300 -0.038 0.000 1.159 1483 R HN -0.007 nan 8.270 nan 0.000 0.450 1484 S N 0.188 115.863 115.700 -0.043 0.000 2.528 1484 S HA 0.043 4.513 4.470 0.000 0.000 0.219 1484 S C 0.326 174.883 174.600 -0.071 0.000 0.985 1484 S CA 0.454 58.623 58.200 -0.052 0.000 0.914 1484 S CB 0.443 63.630 63.200 -0.021 0.000 0.776 1484 S HN 0.518 nan 8.310 nan 0.000 0.526 1485 T N 1.963 116.476 114.554 -0.068 0.000 2.823 1485 T HA 0.537 4.888 4.350 0.000 0.000 0.279 1485 T C -0.390 174.260 174.700 -0.084 0.000 0.998 1485 T CA -0.364 61.697 62.100 -0.065 0.000 0.994 1485 T CB 1.589 70.433 68.868 -0.040 0.000 0.960 1485 T HN 0.052 nan 8.240 nan 0.000 0.448 1486 I N 3.931 124.448 120.570 -0.088 0.000 2.307 1486 I HA 0.280 4.450 4.170 0.000 0.000 0.289 1486 I C 1.129 177.204 176.117 -0.070 0.000 1.021 1486 I CA -0.401 60.842 61.300 -0.096 0.000 1.224 1486 I CB 0.968 38.900 38.000 -0.114 0.000 1.376 1486 I HN 0.764 nan 8.210 nan 0.000 0.470 1487 T N 0.875 115.392 114.554 -0.062 0.000 2.889 1487 T HA 0.207 4.557 4.350 0.000 0.000 0.278 1487 T C 1.263 175.932 174.700 -0.051 0.000 0.995 1487 T CA -0.117 61.956 62.100 -0.046 0.000 0.966 1487 T CB 1.460 70.308 68.868 -0.032 0.000 1.237 1487 T HN 0.521 nan 8.240 nan 0.000 0.591 1488 S N -0.456 115.220 115.700 -0.041 0.000 2.474 1488 S HA -0.102 4.368 4.470 0.000 0.000 0.235 1488 S C 2.024 176.601 174.600 -0.038 0.000 0.997 1488 S CA 0.651 58.825 58.200 -0.043 0.000 0.949 1488 S CB -0.645 62.535 63.200 -0.033 0.000 0.766 1488 S HN 0.777 nan 8.310 nan 0.000 0.517 1489 R N 1.588 122.069 120.500 -0.032 0.000 2.075 1489 R HA -0.011 4.330 4.340 0.000 0.000 0.232 1489 R C 1.964 178.242 176.300 -0.037 0.000 1.126 1489 R CA 1.710 57.793 56.100 -0.027 0.000 0.963 1489 R CB -0.503 29.785 30.300 -0.021 0.000 0.858 1489 R HN 0.362 nan 8.270 nan 0.000 0.435 1490 E N 0.170 120.339 120.200 -0.051 0.000 2.106 1490 E HA -0.095 4.255 4.350 0.000 0.000 0.192 1490 E C 1.770 178.325 176.600 -0.075 0.000 0.984 1490 E CA 1.007 57.367 56.400 -0.066 0.000 0.806 1490 E CB -0.110 29.537 29.700 -0.088 0.000 0.750 1490 E HN 0.277 nan 8.360 nan 0.000 0.458 1491 I N 0.803 121.326 120.570 -0.079 0.000 2.226 1491 I HA -0.258 3.912 4.170 0.000 0.000 0.245 1491 I C 2.419 178.496 176.117 -0.067 0.000 1.100 1491 I CA 1.376 62.623 61.300 -0.088 0.000 1.374 1491 I CB -1.071 36.877 38.000 -0.088 0.000 1.057 1491 I HN 0.257 nan 8.210 nan 0.000 0.413 1492 Q N 0.641 120.412 119.800 -0.049 0.000 2.020 1492 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 1492 Q C 2.171 178.153 176.000 -0.031 0.000 0.982 1492 Q CA 2.641 58.424 55.803 -0.034 0.000 0.838 1492 Q CB -0.009 28.715 28.738 -0.023 0.000 0.899 1492 Q HN 0.393 nan 8.270 nan 0.000 0.423 1493 T N 0.680 115.217 114.554 -0.029 0.000 2.759 1493 T HA -0.155 4.196 4.350 0.000 0.000 0.269 1493 T C 1.751 176.435 174.700 -0.027 0.000 1.042 1493 T CA 1.196 63.283 62.100 -0.021 0.000 1.140 1493 T CB -0.436 68.423 68.868 -0.015 0.000 0.864 1493 T HN 0.491 nan 8.240 nan 0.000 0.455 1494 A N 0.898 123.691 122.820 -0.046 0.000 1.908 1494 A HA -0.070 4.250 4.320 0.000 0.000 0.218 1494 A C 2.578 180.132 177.584 -0.050 0.000 1.181 1494 A CA 1.417 53.420 52.037 -0.057 0.000 0.627 1494 A CB -1.016 17.929 19.000 -0.090 0.000 0.818 1494 A HN 0.367 nan 8.150 nan 0.000 0.445 1495 V N -0.203 119.681 119.914 -0.050 0.000 2.343 1495 V HA -0.256 3.864 4.120 0.000 0.000 0.247 1495 V C 2.625 178.703 176.094 -0.027 0.000 1.051 1495 V CA 2.249 64.524 62.300 -0.041 0.000 1.036 1495 V CB -0.772 31.029 31.823 -0.036 0.000 0.654 1495 V HN 0.530 nan 8.190 nan 0.000 0.451 1496 R N -0.593 119.894 120.500 -0.022 0.000 2.115 1496 R HA -0.048 4.292 4.340 0.000 0.000 0.230 1496 R C 2.227 178.520 176.300 -0.012 0.000 1.111 1496 R CA 1.186 57.276 56.100 -0.015 0.000 0.976 1496 R CB -0.265 30.028 30.300 -0.011 0.000 0.870 1496 R HN 0.431 nan 8.270 nan 0.000 0.445 1497 L N 0.016 121.231 121.223 -0.012 0.000 2.109 1497 L HA -0.117 4.223 4.340 0.000 0.000 0.207 1497 L C 2.083 178.947 176.870 -0.009 0.000 1.086 1497 L CA 1.038 55.875 54.840 -0.006 0.000 0.760 1497 L CB -0.153 41.906 42.059 -0.000 0.000 0.910 1497 L HN 0.194 nan 8.230 nan 0.000 0.437 1498 L N -0.876 120.336 121.223 -0.018 0.000 2.168 1498 L HA 0.043 4.383 4.340 0.000 0.000 0.203 1498 L C 0.800 177.662 176.870 -0.012 0.000 1.078 1498 L CA 0.226 55.054 54.840 -0.019 0.000 0.780 1498 L CB 0.089 42.127 42.059 -0.035 0.000 0.939 1498 L HN 0.097 nan 8.230 nan 0.000 0.451 1499 L N -0.045 121.170 121.223 -0.013 0.000 2.357 1499 L HA 0.347 4.687 4.340 0.000 0.000 0.273 1499 L C -2.120 174.744 176.870 -0.011 0.000 1.080 1499 L CA -2.048 52.789 54.840 -0.006 0.000 0.803 1499 L CB 0.239 42.295 42.059 -0.005 0.000 1.174 1499 L HN -0.249 nan 8.230 nan 0.000 0.443 1500 P HA 0.047 nan 4.420 nan 0.000 0.271 1500 P C 0.769 178.048 177.300 -0.036 0.000 1.216 1500 P CA 0.256 63.346 63.100 -0.017 0.000 0.776 1500 P CB 1.074 32.767 31.700 -0.010 0.000 0.881 1501 G N 2.876 111.654 108.800 -0.037 0.000 3.676 1501 G HA2 -0.414 3.546 3.960 0.000 0.000 0.271 1501 G HA3 -0.414 3.546 3.960 0.000 0.000 0.271 1501 G C 1.443 176.287 174.900 -0.093 0.000 0.946 1501 G CA 1.602 46.671 45.100 -0.052 0.000 0.788 1501 G HN 0.518 nan 8.290 nan 0.000 1.315 1502 E N -0.212 119.911 120.200 -0.128 0.000 2.051 1502 E HA -0.040 4.310 4.350 0.000 0.000 0.192 1502 E C 2.602 178.994 176.600 -0.348 0.000 0.991 1502 E CA 0.908 57.152 56.400 -0.260 0.000 0.799 1502 E CB -0.499 29.056 29.700 -0.241 0.000 0.748 1502 E HN 0.301 nan 8.360 nan 0.000 0.449 1503 L N 0.154 121.266 121.223 -0.185 0.000 2.043 1503 L HA -0.174 4.166 4.340 0.000 0.000 0.212 1503 L C 2.150 178.980 176.870 -0.066 0.000 1.075 1503 L CA 2.155 56.935 54.840 -0.101 0.000 0.752 1503 L CB -1.068 40.976 42.059 -0.025 0.000 0.891 1503 L HN 0.220 nan 8.230 nan 0.000 0.432 1504 A N -1.269 121.512 122.820 -0.065 0.000 1.898 1504 A HA -0.171 4.149 4.320 0.000 0.000 0.216 1504 A C 2.250 179.818 177.584 -0.027 0.000 1.181 1504 A CA 1.355 53.372 52.037 -0.034 0.000 0.620 1504 A CB -0.366 18.615 19.000 -0.032 0.000 0.819 1504 A HN 0.291 nan 8.150 nan 0.000 0.442 1505 K N -0.025 120.335 120.400 -0.068 0.000 2.020 1505 K HA -0.194 4.126 4.320 0.000 0.000 0.212 1505 K C 1.772 178.426 176.600 0.090 0.000 1.050 1505 K CA 2.153 58.427 56.287 -0.023 0.000 0.929 1505 K CB -0.906 31.547 32.500 -0.077 0.000 0.714 1505 K HN 0.828 nan 8.250 nan 0.000 0.443 1506 H N -0.079 118.993 119.070 0.003 0.000 2.395 1506 H HA 0.023 4.579 4.556 0.000 0.000 0.299 1506 H C 2.056 177.385 175.328 0.003 0.000 1.070 1506 H CA 0.555 56.605 56.048 0.003 0.000 1.356 1506 H CB 0.107 29.873 29.762 0.005 0.000 1.401 1506 H HN 0.273 nan 8.280 nan 0.000 0.524 1507 A N 0.799 123.691 122.820 0.120 0.000 1.902 1507 A HA -0.128 4.192 4.320 0.000 0.000 0.217 1507 A C 2.581 180.189 177.584 0.040 0.000 1.181 1507 A CA 1.356 53.430 52.037 0.062 0.000 0.623 1507 A CB -0.771 18.249 19.000 0.033 0.000 0.818 1507 A HN 0.199 nan 8.150 nan 0.000 0.443 1508 V N 0.868 120.803 119.914 0.036 0.000 2.295 1508 V HA -0.242 3.879 4.120 0.000 0.000 0.246 1508 V C 3.065 179.176 176.094 0.029 0.000 1.049 1508 V CA 2.426 64.739 62.300 0.022 0.000 1.024 1508 V CB -0.816 31.017 31.823 0.017 0.000 0.648 1508 V HN 0.837 nan 8.190 nan 0.000 0.447 1509 S N -0.428 115.301 115.700 0.048 0.000 2.368 1509 S HA -0.211 4.259 4.470 0.000 0.000 0.225 1509 S C 1.852 176.467 174.600 0.025 0.000 1.030 1509 S CA 1.314 59.537 58.200 0.038 0.000 0.999 1509 S CB -0.415 62.815 63.200 0.050 0.000 0.844 1509 S HN 0.579 nan 8.310 nan 0.000 0.459 1510 E N 1.727 121.944 120.200 0.030 0.000 2.077 1510 E HA -0.027 4.324 4.350 0.000 0.000 0.193 1510 E C 2.323 178.930 176.600 0.011 0.000 0.989 1510 E CA 1.293 57.703 56.400 0.017 0.000 0.800 1510 E CB -1.211 28.503 29.700 0.023 0.000 0.746 1510 E HN 0.672 nan 8.360 nan 0.000 0.452 1511 G N 0.557 109.362 108.800 0.009 0.000 2.421 1511 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 1511 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 1511 G C 1.721 176.622 174.900 0.001 0.000 1.171 1511 G CA 1.451 46.549 45.100 -0.003 0.000 0.775 1511 G HN 0.247 nan 8.290 nan 0.000 0.543 1512 T N 0.358 114.917 114.554 0.008 0.000 2.746 1512 T HA -0.096 4.254 4.350 0.000 0.000 0.267 1512 T C 2.217 176.928 174.700 0.019 0.000 1.039 1512 T CA 1.574 63.681 62.100 0.012 0.000 1.142 1512 T CB -0.142 68.734 68.868 0.014 0.000 0.866 1512 T HN 0.405 nan 8.240 nan 0.000 0.444 1513 K N 1.057 121.468 120.400 0.017 0.000 2.057 1513 K HA -0.048 4.273 4.320 0.000 0.000 0.207 1513 K C 2.483 179.101 176.600 0.030 0.000 1.049 1513 K CA 1.290 57.589 56.287 0.020 0.000 0.931 1513 K CB -0.317 32.191 32.500 0.013 0.000 0.714 1513 K HN 0.280 nan 8.250 nan 0.000 0.440 1514 A N 0.511 123.346 122.820 0.025 0.000 1.930 1514 A HA -0.082 4.238 4.320 0.000 0.000 0.217 1514 A C 2.206 179.825 177.584 0.057 0.000 1.175 1514 A CA 1.428 53.485 52.037 0.032 0.000 0.627 1514 A CB -0.490 18.513 19.000 0.004 0.000 0.815 1514 A HN 0.190 nan 8.150 nan 0.000 0.443 1515 V N -0.436 119.502 119.914 0.040 0.000 2.515 1515 V HA -0.183 3.937 4.120 0.000 0.000 0.250 1515 V C 2.718 178.888 176.094 0.127 0.000 1.058 1515 V CA 2.370 64.713 62.300 0.072 0.000 1.064 1515 V CB -0.899 30.944 31.823 0.033 0.000 0.675 1515 V HN 0.612 nan 8.190 nan 0.000 0.461 1516 T N -0.174 114.428 114.554 0.080 0.000 2.668 1516 T HA -0.210 4.140 4.350 0.000 0.000 0.262 1516 T C 1.979 176.723 174.700 0.075 0.000 1.045 1516 T CA 1.851 63.991 62.100 0.066 0.000 1.152 1516 T CB -0.238 68.653 68.868 0.040 0.000 0.864 1516 T HN 0.380 nan 8.240 nan 0.000 0.419 1517 K N 0.487 120.932 120.400 0.075 0.000 2.173 1517 K HA -0.181 4.139 4.320 0.000 0.000 0.207 1517 K C 1.956 178.615 176.600 0.099 0.000 1.046 1517 K CA 1.447 57.776 56.287 0.070 0.000 0.929 1517 K CB -0.642 31.899 32.500 0.067 0.000 0.720 1517 K HN 0.474 nan 8.250 nan 0.000 0.453 1518 Y N 0.650 120.951 120.300 0.003 0.000 2.184 1518 Y HA -0.091 4.459 4.550 0.000 0.000 0.290 1518 Y C 1.935 177.837 175.900 0.002 0.000 1.129 1518 Y CA 2.130 60.232 58.100 0.003 0.000 1.144 1518 Y CB -0.489 37.972 38.460 0.003 0.000 0.995 1518 Y HN 0.101 nan 8.280 nan 0.000 0.513 1519 T N -0.526 114.061 114.554 0.056 0.000 2.929 1519 T HA -0.121 4.229 4.350 0.000 0.000 0.271 1519 T C 1.409 176.059 174.700 -0.084 0.000 1.085 1519 T CA 1.469 63.546 62.100 -0.038 0.000 1.125 1519 T CB -0.332 68.562 68.868 0.043 0.000 0.874 1519 T HN 0.192 nan 8.240 nan 0.000 0.494 1520 S N 1.374 117.041 115.700 -0.054 0.000 2.871 1520 S HA 0.585 5.055 4.470 0.000 0.000 0.254 1520 S C 0.802 175.355 174.600 -0.079 0.000 1.088 1520 S CA 0.003 58.173 58.200 -0.049 0.000 1.166 1520 S CB -1.022 62.167 63.200 -0.018 0.000 0.826 1520 S HN 0.752 nan 8.310 nan 0.000 0.471 1521 A N 0.000 122.733 122.820 -0.145 0.000 2.254 1521 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1521 A CA 0.000 51.941 52.037 -0.160 0.000 0.836 1521 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 1521 A HN 0.000 nan 8.150 nan 0.000 0.486