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 1p3a_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 0.000 176.574 176.600 -0.043 0.000 0.988 1431 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 1431 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 1432 E N 0.974 121.134 120.200 -0.068 0.000 2.418 1432 E HA 0.187 4.537 4.350 0.000 0.000 0.261 1432 E C -0.057 176.473 176.600 -0.116 0.000 1.070 1432 E CA 0.291 56.629 56.400 -0.103 0.000 0.931 1432 E CB 0.880 30.482 29.700 -0.163 0.000 0.954 1432 E HN 0.458 nan 8.360 nan 0.000 0.439 1433 S N 1.160 116.786 115.700 -0.123 0.000 2.547 1433 S HA 0.216 4.686 4.470 0.000 0.000 0.270 1433 S C -0.810 173.761 174.600 -0.049 0.000 1.150 1433 S CA -0.705 57.453 58.200 -0.069 0.000 0.850 1433 S CB 0.432 63.650 63.200 0.030 0.000 1.118 1433 S HN 0.507 nan 8.310 nan 0.000 0.461 1434 Y N 2.267 122.623 120.300 0.093 0.000 2.529 1434 Y HA 0.263 4.813 4.550 0.000 0.000 0.290 1434 Y C 2.448 178.504 175.900 0.261 0.000 1.177 1434 Y CA 0.516 58.722 58.100 0.176 0.000 1.305 1434 Y CB -0.517 37.980 38.460 0.062 0.000 1.047 1434 Y HN 0.836 nan 8.280 nan 0.000 0.522 1435 A N 1.411 124.403 122.820 0.287 0.000 1.915 1435 A HA -0.288 4.032 4.320 0.000 0.000 0.220 1435 A C 2.218 179.916 177.584 0.191 0.000 1.198 1435 A CA 2.484 54.645 52.037 0.208 0.000 0.647 1435 A CB -1.144 17.927 19.000 0.120 0.000 0.825 1435 A HN 0.690 nan 8.150 nan 0.000 0.456 1436 I N -4.215 116.421 120.570 0.111 0.000 2.353 1436 I HA -0.177 3.993 4.170 0.000 0.000 0.248 1436 I C 2.268 178.385 176.117 0.000 0.000 1.119 1436 I CA 1.554 62.835 61.300 -0.031 0.000 1.417 1436 I CB -0.596 37.250 38.000 -0.257 0.000 1.078 1436 I HN 0.295 nan 8.210 nan 0.000 0.421 1437 Y N 1.382 121.764 120.300 0.138 0.000 2.293 1437 Y HA -0.053 4.497 4.550 0.000 0.000 0.291 1437 Y C 2.721 178.712 175.900 0.151 0.000 1.137 1437 Y CA 1.134 59.319 58.100 0.142 0.000 1.202 1437 Y CB -1.006 37.547 38.460 0.155 0.000 0.990 1437 Y HN -0.029 nan 8.280 nan 0.000 0.537 1438 V N -0.776 119.345 119.914 0.344 0.000 2.295 1438 V HA -0.332 3.788 4.120 0.000 0.000 0.246 1438 V C 2.045 178.250 176.094 0.185 0.000 1.049 1438 V CA 1.958 64.401 62.300 0.238 0.000 1.024 1438 V CB -0.784 31.174 31.823 0.226 0.000 0.648 1438 V HN 0.426 nan 8.190 nan 0.000 0.447 1439 Y N 0.935 121.288 120.300 0.087 0.000 2.165 1439 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 1439 Y C 2.471 178.397 175.900 0.044 0.000 1.155 1439 Y CA 1.921 60.050 58.100 0.048 0.000 1.164 1439 Y CB -0.161 38.309 38.460 0.018 0.000 0.978 1439 Y HN 0.199 nan 8.280 nan 0.000 0.513 1440 K N -0.605 119.888 120.400 0.155 0.000 1.969 1440 K HA -0.218 4.102 4.320 0.000 0.000 0.216 1440 K C 1.898 178.510 176.600 0.020 0.000 1.048 1440 K CA 2.343 58.678 56.287 0.081 0.000 0.948 1440 K CB -0.845 31.714 32.500 0.099 0.000 0.726 1440 K HN 0.166 nan 8.250 nan 0.000 0.442 1441 V N 2.133 122.083 119.914 0.060 0.000 2.277 1441 V HA -0.309 3.811 4.120 0.000 0.000 0.253 1441 V C 2.340 178.432 176.094 -0.003 0.000 1.067 1441 V CA 2.010 64.336 62.300 0.043 0.000 1.047 1441 V CB -0.850 31.017 31.823 0.074 0.000 0.649 1441 V HN 0.315 nan 8.190 nan 0.000 0.447 1442 L N 0.383 121.581 121.223 -0.043 0.000 1.997 1442 L HA -0.225 4.115 4.340 0.000 0.000 0.216 1442 L C 2.458 179.273 176.870 -0.092 0.000 1.074 1442 L CA 2.142 56.932 54.840 -0.083 0.000 0.763 1442 L CB -0.884 41.059 42.059 -0.194 0.000 0.890 1442 L HN 0.182 nan 8.230 nan 0.000 0.434 1443 K N -0.148 120.147 120.400 -0.174 0.000 2.063 1443 K HA -0.184 4.136 4.320 0.000 0.000 0.208 1443 K C 2.105 178.671 176.600 -0.057 0.000 1.048 1443 K CA 1.741 57.952 56.287 -0.127 0.000 0.928 1443 K CB -0.589 31.833 32.500 -0.130 0.000 0.713 1443 K HN 0.627 nan 8.250 nan 0.000 0.442 1444 Q N 0.135 119.912 119.800 -0.038 0.000 2.437 1444 Q HA -0.045 4.295 4.340 0.000 0.000 0.210 1444 Q C 1.545 177.519 176.000 -0.044 0.000 0.972 1444 Q CA 0.595 56.382 55.803 -0.028 0.000 0.903 1444 Q CB 0.283 29.016 28.738 -0.008 0.000 0.967 1444 Q HN 0.050 nan 8.270 nan 0.000 0.486 1445 V N -1.538 118.351 119.914 -0.042 0.000 3.359 1445 V HA 0.056 4.176 4.120 0.000 0.000 0.245 1445 V C 0.274 176.214 176.094 -0.256 0.000 1.247 1445 V CA 0.439 62.688 62.300 -0.085 0.000 1.145 1445 V CB 0.557 32.407 31.823 0.045 0.000 0.906 1445 V HN 0.257 nan 8.190 nan 0.000 0.464 1446 H N -0.497 118.540 119.070 -0.056 0.000 2.699 1446 H HA 0.227 4.783 4.556 0.000 0.000 0.256 1446 H C -2.264 173.023 175.328 -0.068 0.000 1.376 1446 H CA -0.968 55.048 56.048 -0.053 0.000 1.549 1446 H CB 1.904 31.633 29.762 -0.054 0.000 1.686 1446 H HN 0.134 nan 8.280 nan 0.000 0.550 1447 P HA -0.127 nan 4.420 nan 0.000 0.218 1447 P C 0.967 178.270 177.300 0.004 0.000 1.148 1447 P CA 1.232 64.325 63.100 -0.013 0.000 0.822 1447 P CB 0.520 32.209 31.700 -0.018 0.000 0.784 1448 D N -2.194 118.223 120.400 0.027 0.000 2.354 1448 D HA 0.021 4.661 4.640 0.000 0.000 0.209 1448 D C 0.361 176.680 176.300 0.031 0.000 1.015 1448 D CA 0.725 54.743 54.000 0.030 0.000 0.867 1448 D CB -0.165 40.654 40.800 0.031 0.000 0.933 1448 D HN 0.164 nan 8.370 nan 0.000 0.520 1449 T N 0.674 115.251 114.554 0.038 0.000 2.869 1449 T HA 0.481 4.831 4.350 0.000 0.000 0.295 1449 T C 0.552 175.237 174.700 -0.025 0.000 0.987 1449 T CA -0.380 61.722 62.100 0.004 0.000 1.109 1449 T CB 1.930 70.785 68.868 -0.022 0.000 0.932 1449 T HN 0.012 nan 8.240 nan 0.000 0.518 1450 G N 1.025 109.824 108.800 -0.002 0.000 2.932 1450 G HA2 0.791 4.751 3.960 0.000 0.000 0.283 1450 G HA3 0.791 4.751 3.960 0.000 0.000 0.283 1450 G C -1.429 173.494 174.900 0.038 0.000 1.336 1450 G CA -0.713 44.415 45.100 0.047 0.000 1.056 1450 G HN 0.794 nan 8.290 nan 0.000 0.522 1451 I N 0.293 120.923 120.570 0.101 0.000 2.610 1451 I HA 0.382 4.552 4.170 0.000 0.000 0.289 1451 I C 0.324 176.489 176.117 0.080 0.000 1.163 1451 I CA -0.693 60.650 61.300 0.072 0.000 1.044 1451 I CB 2.002 40.048 38.000 0.077 0.000 1.251 1451 I HN 0.713 nan 8.210 nan 0.000 0.424 1452 S N 4.268 119.996 115.700 0.046 0.000 2.589 1452 S HA 0.218 4.688 4.470 0.000 0.000 0.265 1452 S C 0.983 175.609 174.600 0.042 0.000 1.342 1452 S CA -0.027 58.196 58.200 0.038 0.000 1.005 1452 S CB 1.606 64.819 63.200 0.022 0.000 0.909 1452 S HN 0.709 nan 8.310 nan 0.000 0.555 1453 S N 1.418 117.138 115.700 0.033 0.000 2.354 1453 S HA -0.137 4.333 4.470 0.000 0.000 0.219 1453 S C 1.886 176.508 174.600 0.036 0.000 1.035 1453 S CA 1.628 59.849 58.200 0.034 0.000 1.037 1453 S CB -0.648 62.565 63.200 0.022 0.000 0.956 1453 S HN 0.782 nan 8.310 nan 0.000 0.428 1454 K N 0.931 121.348 120.400 0.027 0.000 2.144 1454 K HA -0.188 4.132 4.320 0.000 0.000 0.209 1454 K C 2.202 178.821 176.600 0.031 0.000 1.047 1454 K CA 1.335 57.638 56.287 0.027 0.000 0.927 1454 K CB -0.324 32.187 32.500 0.019 0.000 0.716 1454 K HN 0.378 nan 8.250 nan 0.000 0.454 1455 A N 0.827 123.664 122.820 0.029 0.000 1.873 1455 A HA -0.161 4.159 4.320 0.000 0.000 0.215 1455 A C 2.069 179.681 177.584 0.047 0.000 1.186 1455 A CA 1.462 53.515 52.037 0.027 0.000 0.616 1455 A CB -0.373 18.637 19.000 0.018 0.000 0.823 1455 A HN 0.266 nan 8.150 nan 0.000 0.442 1456 M N -0.318 119.320 119.600 0.063 0.000 2.358 1456 M HA -0.024 4.456 4.480 0.000 0.000 0.264 1456 M C 2.068 178.424 176.300 0.092 0.000 1.064 1456 M CA 1.755 57.108 55.300 0.089 0.000 1.093 1456 M CB -0.566 32.093 32.600 0.099 0.000 1.401 1456 M HN 0.315 nan 8.290 nan 0.000 0.440 1457 S N -0.290 115.454 115.700 0.073 0.000 2.377 1457 S HA 0.051 4.522 4.470 0.000 0.000 0.223 1457 S C 1.814 176.465 174.600 0.085 0.000 1.030 1457 S CA 0.996 59.241 58.200 0.075 0.000 0.970 1457 S CB -0.285 62.948 63.200 0.055 0.000 0.830 1457 S HN 0.580 nan 8.310 nan 0.000 0.473 1458 I N 1.547 122.161 120.570 0.072 0.000 2.208 1458 I HA -0.221 3.950 4.170 0.000 0.000 0.245 1458 I C 2.304 178.495 176.117 0.123 0.000 1.097 1458 I CA 1.054 62.401 61.300 0.078 0.000 1.363 1458 I CB -0.244 37.782 38.000 0.043 0.000 1.051 1458 I HN 0.337 nan 8.210 nan 0.000 0.413 1459 M N -0.152 119.519 119.600 0.117 0.000 2.279 1459 M HA -0.186 4.294 4.480 0.000 0.000 0.264 1459 M C 1.944 178.364 176.300 0.201 0.000 1.062 1459 M CA 1.522 56.925 55.300 0.171 0.000 1.099 1459 M CB -1.606 31.073 32.600 0.132 0.000 1.394 1459 M HN 0.265 nan 8.290 nan 0.000 0.426 1460 N N 0.338 119.138 118.700 0.166 0.000 2.109 1460 N HA -0.068 4.672 4.740 0.000 0.000 0.188 1460 N C 1.600 177.190 175.510 0.133 0.000 1.034 1460 N CA 1.785 54.944 53.050 0.180 0.000 0.846 1460 N CB -0.043 38.553 38.487 0.181 0.000 1.010 1460 N HN 0.156 nan 8.380 nan 0.000 0.425 1461 S N 0.041 115.814 115.700 0.122 0.000 2.365 1461 S HA -0.163 4.307 4.470 0.000 0.000 0.225 1461 S C 1.679 176.329 174.600 0.083 0.000 1.039 1461 S CA 1.144 59.402 58.200 0.096 0.000 1.033 1461 S CB -0.690 62.568 63.200 0.096 0.000 0.887 1461 S HN 0.462 nan 8.310 nan 0.000 0.447 1462 F N 2.478 122.427 119.950 -0.001 0.000 2.091 1462 F HA -0.175 4.352 4.527 0.000 0.000 0.299 1462 F C 2.161 177.926 175.800 -0.058 0.000 1.103 1462 F CA 1.106 59.094 58.000 -0.020 0.000 1.228 1462 F CB -0.725 38.263 39.000 -0.020 0.000 0.984 1462 F HN -0.008 nan 8.300 nan 0.000 0.477 1463 V N 0.684 120.408 119.914 -0.316 0.000 2.323 1463 V HA -0.286 3.834 4.120 0.000 0.000 0.244 1463 V C 2.310 178.154 176.094 -0.417 0.000 1.041 1463 V CA 2.019 63.988 62.300 -0.552 0.000 1.025 1463 V CB -0.825 30.548 31.823 -0.750 0.000 0.656 1463 V HN 0.327 nan 8.190 nan 0.000 0.451 1464 N N 0.270 118.836 118.700 -0.223 0.000 2.094 1464 N HA -0.209 4.531 4.740 0.000 0.000 0.191 1464 N C 1.581 177.082 175.510 -0.016 0.000 1.023 1464 N CA 1.974 54.999 53.050 -0.042 0.000 0.857 1464 N CB -0.422 38.094 38.487 0.047 0.000 1.013 1464 N HN 0.576 nan 8.380 nan 0.000 0.426 1465 D N 0.226 120.574 120.400 -0.086 0.000 2.081 1465 D HA -0.077 4.563 4.640 0.000 0.000 0.194 1465 D C 2.004 178.239 176.300 -0.109 0.000 0.986 1465 D CA 1.035 54.992 54.000 -0.071 0.000 0.837 1465 D CB -0.196 40.565 40.800 -0.066 0.000 0.985 1465 D HN -0.092 nan 8.370 nan 0.000 0.448 1466 V N 0.549 120.303 119.914 -0.267 0.000 2.370 1466 V HA -0.265 3.855 4.120 0.000 0.000 0.252 1466 V C 2.217 178.238 176.094 -0.122 0.000 1.068 1466 V CA 1.882 64.044 62.300 -0.231 0.000 1.061 1466 V CB -0.793 30.800 31.823 -0.383 0.000 0.656 1466 V HN 0.267 nan 8.190 nan 0.000 0.455 1467 F N 1.264 121.075 119.950 -0.231 0.000 2.065 1467 F HA -0.259 4.268 4.527 0.000 0.000 0.298 1467 F C 2.467 178.210 175.800 -0.094 0.000 1.112 1467 F CA 2.433 60.343 58.000 -0.150 0.000 1.212 1467 F CB -0.277 38.651 39.000 -0.120 0.000 0.975 1467 F HN 0.221 nan 8.300 nan 0.000 0.476 1468 E N -0.071 120.224 120.200 0.158 0.000 2.058 1468 E HA -0.241 4.109 4.350 0.000 0.000 0.194 1468 E C 2.298 178.858 176.600 -0.066 0.000 0.997 1468 E CA 1.438 57.875 56.400 0.061 0.000 0.801 1468 E CB -0.285 29.476 29.700 0.102 0.000 0.746 1468 E HN 0.478 nan 8.360 nan 0.000 0.450 1469 R N 0.400 120.861 120.500 -0.066 0.000 2.096 1469 R HA -0.091 4.249 4.340 0.000 0.000 0.235 1469 R C 2.398 178.628 176.300 -0.116 0.000 1.127 1469 R CA 1.029 57.084 56.100 -0.075 0.000 0.968 1469 R CB -0.255 30.007 30.300 -0.062 0.000 0.861 1469 R HN 0.268 nan 8.270 nan 0.000 0.440 1470 I N 0.322 120.787 120.570 -0.176 0.000 2.333 1470 I HA -0.144 4.026 4.170 0.000 0.000 0.246 1470 I C 2.626 178.591 176.117 -0.252 0.000 1.106 1470 I CA 0.842 62.020 61.300 -0.202 0.000 1.411 1470 I CB -0.570 37.296 38.000 -0.223 0.000 1.082 1470 I HN 0.125 nan 8.210 nan 0.000 0.420 1471 A N 1.517 124.108 122.820 -0.382 0.000 1.865 1471 A HA -0.154 4.166 4.320 0.000 0.000 0.217 1471 A C 2.447 179.915 177.584 -0.194 0.000 1.191 1471 A CA 2.121 53.937 52.037 -0.369 0.000 0.623 1471 A CB -1.534 17.164 19.000 -0.503 0.000 0.826 1471 A HN 0.431 nan 8.150 nan 0.000 0.444 1472 G N -0.525 108.191 108.800 -0.140 0.000 2.553 1472 G HA2 -0.353 3.607 3.960 0.000 0.000 0.218 1472 G HA3 -0.353 3.607 3.960 0.000 0.000 0.218 1472 G C 1.437 176.283 174.900 -0.090 0.000 1.195 1472 G CA 1.583 46.632 45.100 -0.085 0.000 0.779 1472 G HN 0.542 nan 8.290 nan 0.000 0.577 1473 E N 0.779 120.926 120.200 -0.089 0.000 2.130 1473 E HA -0.084 4.266 4.350 0.000 0.000 0.196 1473 E C 2.711 179.247 176.600 -0.108 0.000 0.998 1473 E CA 1.593 57.945 56.400 -0.080 0.000 0.806 1473 E CB -0.591 29.072 29.700 -0.062 0.000 0.738 1473 E HN 0.360 nan 8.360 nan 0.000 0.459 1474 A N -0.360 122.387 122.820 -0.121 0.000 1.873 1474 A HA -0.149 4.171 4.320 0.000 0.000 0.215 1474 A C 2.390 179.892 177.584 -0.136 0.000 1.186 1474 A CA 1.838 53.800 52.037 -0.124 0.000 0.616 1474 A CB -1.043 17.877 19.000 -0.135 0.000 0.823 1474 A HN 0.319 nan 8.150 nan 0.000 0.442 1475 S N -0.602 115.025 115.700 -0.122 0.000 2.365 1475 S HA -0.268 4.202 4.470 0.000 0.000 0.221 1475 S C 2.189 176.729 174.600 -0.100 0.000 1.037 1475 S CA 1.860 60.004 58.200 -0.092 0.000 1.060 1475 S CB -0.407 62.774 63.200 -0.033 0.000 0.974 1475 S HN 0.575 nan 8.310 nan 0.000 0.427 1476 R N 0.151 120.562 120.500 -0.149 0.000 2.136 1476 R HA -0.132 4.208 4.340 0.000 0.000 0.242 1476 R C 2.458 178.345 176.300 -0.689 0.000 1.131 1476 R CA 2.212 58.074 56.100 -0.397 0.000 0.937 1476 R CB -0.735 29.364 30.300 -0.335 0.000 0.863 1476 R HN 0.468 nan 8.270 nan 0.000 0.435 1477 L N -0.338 120.640 121.223 -0.408 0.000 2.051 1477 L HA -0.273 4.067 4.340 0.000 0.000 0.214 1477 L C 2.597 179.357 176.870 -0.184 0.000 1.076 1477 L CA 1.549 56.239 54.840 -0.249 0.000 0.758 1477 L CB -0.515 41.488 42.059 -0.093 0.000 0.890 1477 L HN 0.407 nan 8.230 nan 0.000 0.433 1478 A N -1.391 121.317 122.820 -0.187 0.000 1.933 1478 A HA -0.235 4.085 4.320 0.000 0.000 0.218 1478 A C 2.115 179.595 177.584 -0.175 0.000 1.175 1478 A CA 1.402 53.337 52.037 -0.170 0.000 0.628 1478 A CB -0.695 18.177 19.000 -0.214 0.000 0.814 1478 A HN 0.432 nan 8.150 nan 0.000 0.444 1479 H N -1.572 117.391 119.070 -0.178 0.000 2.293 1479 H HA -0.138 4.418 4.556 0.000 0.000 0.300 1479 H C 2.029 177.361 175.328 0.007 0.000 1.082 1479 H CA 2.049 58.029 56.048 -0.114 0.000 1.308 1479 H CB -0.479 29.183 29.762 -0.166 0.000 1.375 1479 H HN 0.600 nan 8.280 nan 0.000 0.495 1480 Y N 1.109 121.482 120.300 0.121 0.000 2.241 1480 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 1480 Y C 1.837 177.759 175.900 0.036 0.000 1.166 1480 Y CA 0.661 58.797 58.100 0.060 0.000 1.203 1480 Y CB -0.534 37.947 38.460 0.036 0.000 0.977 1480 Y HN 0.231 nan 8.280 nan 0.000 0.529 1481 N N 0.439 119.231 118.700 0.154 0.000 2.276 1481 N HA 0.005 4.745 4.740 0.000 0.000 0.212 1481 N C -0.103 175.433 175.510 0.044 0.000 1.127 1481 N CA 0.085 53.185 53.050 0.083 0.000 0.834 1481 N CB -0.004 38.512 38.487 0.049 0.000 1.014 1481 N HN 0.277 nan 8.380 nan 0.000 0.491 1482 K N 0.708 121.141 120.400 0.056 0.000 3.071 1482 K HA -0.206 4.114 4.320 0.000 0.000 0.262 1482 K C -0.375 176.216 176.600 -0.015 0.000 0.977 1482 K CA 0.714 57.020 56.287 0.031 0.000 0.721 1482 K CB -0.674 31.851 32.500 0.042 0.000 1.293 1482 K HN 0.178 nan 8.250 nan 0.000 0.475 1483 R N -0.542 119.924 120.500 -0.057 0.000 2.720 1483 R HA 0.300 4.640 4.340 0.000 0.000 0.272 1483 R C 0.915 177.143 176.300 -0.121 0.000 0.991 1483 R CA -0.686 55.371 56.100 -0.072 0.000 1.010 1483 R CB 1.440 31.700 30.300 -0.067 0.000 1.141 1483 R HN -0.054 nan 8.270 nan 0.000 0.494 1484 S N -0.182 115.462 115.700 -0.093 0.000 2.511 1484 S HA 0.076 4.546 4.470 0.000 0.000 0.214 1484 S C 0.115 174.656 174.600 -0.100 0.000 0.997 1484 S CA 0.290 58.428 58.200 -0.103 0.000 0.908 1484 S CB 0.566 63.729 63.200 -0.061 0.000 0.803 1484 S HN 0.538 nan 8.310 nan 0.000 0.504 1485 T N 1.970 116.473 114.554 -0.085 0.000 2.829 1485 T HA 0.535 4.885 4.350 0.000 0.000 0.280 1485 T C -0.429 174.222 174.700 -0.081 0.000 0.999 1485 T CA -0.350 61.707 62.100 -0.071 0.000 0.983 1485 T CB 1.618 70.458 68.868 -0.046 0.000 0.968 1485 T HN 0.053 nan 8.240 nan 0.000 0.446 1486 I N 4.104 124.626 120.570 -0.080 0.000 2.291 1486 I HA 0.260 4.430 4.170 0.000 0.000 0.290 1486 I C 1.123 177.202 176.117 -0.063 0.000 1.050 1486 I CA -0.397 60.853 61.300 -0.084 0.000 1.245 1486 I CB 0.706 38.650 38.000 -0.093 0.000 1.405 1486 I HN 0.768 nan 8.210 nan 0.000 0.478 1487 T N 0.731 115.252 114.554 -0.054 0.000 2.889 1487 T HA 0.241 4.591 4.350 0.000 0.000 0.278 1487 T C 1.237 175.912 174.700 -0.042 0.000 0.995 1487 T CA -0.278 61.799 62.100 -0.039 0.000 0.966 1487 T CB 1.436 70.288 68.868 -0.027 0.000 1.237 1487 T HN 0.495 nan 8.240 nan 0.000 0.591 1488 S N -0.389 115.293 115.700 -0.031 0.000 2.447 1488 S HA -0.091 4.379 4.470 0.000 0.000 0.233 1488 S C 2.003 176.586 174.600 -0.029 0.000 1.006 1488 S CA 0.584 58.765 58.200 -0.033 0.000 0.957 1488 S CB -0.641 62.547 63.200 -0.021 0.000 0.773 1488 S HN 0.759 nan 8.310 nan 0.000 0.507 1489 R N 1.812 122.298 120.500 -0.024 0.000 2.083 1489 R HA -0.094 4.246 4.340 0.000 0.000 0.237 1489 R C 2.022 178.304 176.300 -0.030 0.000 1.137 1489 R CA 1.791 57.879 56.100 -0.020 0.000 0.951 1489 R CB -0.597 29.694 30.300 -0.016 0.000 0.851 1489 R HN 0.351 nan 8.270 nan 0.000 0.434 1490 E N 0.299 120.474 120.200 -0.042 0.000 2.023 1490 E HA -0.171 4.179 4.350 0.000 0.000 0.196 1490 E C 1.895 178.456 176.600 -0.064 0.000 1.003 1490 E CA 1.640 58.006 56.400 -0.056 0.000 0.809 1490 E CB -0.268 29.388 29.700 -0.073 0.000 0.755 1490 E HN 0.260 nan 8.360 nan 0.000 0.449 1491 I N 0.947 121.474 120.570 -0.072 0.000 2.151 1491 I HA -0.328 3.842 4.170 0.000 0.000 0.243 1491 I C 2.485 178.565 176.117 -0.062 0.000 1.080 1491 I CA 1.579 62.830 61.300 -0.083 0.000 1.339 1491 I CB -1.151 36.799 38.000 -0.083 0.000 1.039 1491 I HN 0.300 nan 8.210 nan 0.000 0.409 1492 Q N 0.590 120.364 119.800 -0.044 0.000 2.002 1492 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 1492 Q C 2.177 178.161 176.000 -0.027 0.000 0.988 1492 Q CA 2.989 58.774 55.803 -0.030 0.000 0.843 1492 Q CB -0.034 28.693 28.738 -0.019 0.000 0.908 1492 Q HN 0.456 nan 8.270 nan 0.000 0.420 1493 T N 0.763 115.302 114.554 -0.025 0.000 2.720 1493 T HA -0.174 4.176 4.350 0.000 0.000 0.268 1493 T C 1.797 176.484 174.700 -0.022 0.000 1.037 1493 T CA 1.279 63.368 62.100 -0.018 0.000 1.144 1493 T CB -0.492 68.369 68.868 -0.011 0.000 0.864 1493 T HN 0.490 nan 8.240 nan 0.000 0.444 1494 A N 0.937 123.734 122.820 -0.038 0.000 1.940 1494 A HA -0.062 4.258 4.320 0.000 0.000 0.219 1494 A C 2.573 180.132 177.584 -0.042 0.000 1.176 1494 A CA 1.345 53.355 52.037 -0.045 0.000 0.631 1494 A CB -0.966 17.990 19.000 -0.073 0.000 0.814 1494 A HN 0.384 nan 8.150 nan 0.000 0.446 1495 V N -0.421 119.467 119.914 -0.043 0.000 2.427 1495 V HA -0.227 3.893 4.120 0.000 0.000 0.248 1495 V C 2.597 178.675 176.094 -0.025 0.000 1.051 1495 V CA 2.151 64.429 62.300 -0.037 0.000 1.048 1495 V CB -0.759 31.043 31.823 -0.034 0.000 0.666 1495 V HN 0.526 nan 8.190 nan 0.000 0.456 1496 R N -0.454 120.034 120.500 -0.020 0.000 2.092 1496 R HA -0.040 4.300 4.340 0.000 0.000 0.231 1496 R C 2.268 178.560 176.300 -0.012 0.000 1.119 1496 R CA 1.261 57.351 56.100 -0.015 0.000 0.970 1496 R CB -0.318 29.975 30.300 -0.011 0.000 0.864 1496 R HN 0.409 nan 8.270 nan 0.000 0.440 1497 L N 0.272 121.489 121.223 -0.010 0.000 2.056 1497 L HA -0.166 4.174 4.340 0.000 0.000 0.207 1497 L C 2.123 178.989 176.870 -0.007 0.000 1.078 1497 L CA 1.192 56.029 54.840 -0.004 0.000 0.749 1497 L CB -0.258 41.803 42.059 0.003 0.000 0.901 1497 L HN 0.206 nan 8.230 nan 0.000 0.433 1498 L N -0.894 120.320 121.223 -0.015 0.000 2.102 1498 L HA 0.022 4.362 4.340 0.000 0.000 0.202 1498 L C 0.879 177.743 176.870 -0.010 0.000 1.076 1498 L CA 0.256 55.087 54.840 -0.015 0.000 0.761 1498 L CB -0.208 41.834 42.059 -0.028 0.000 0.921 1498 L HN 0.100 nan 8.230 nan 0.000 0.444 1499 L N 0.509 121.725 121.223 -0.012 0.000 2.350 1499 L HA 0.307 4.647 4.340 0.000 0.000 0.275 1499 L C -2.141 174.722 176.870 -0.012 0.000 1.099 1499 L CA -2.025 52.811 54.840 -0.006 0.000 0.808 1499 L CB 0.063 42.118 42.059 -0.006 0.000 1.149 1499 L HN -0.235 nan 8.230 nan 0.000 0.442 1500 P HA 0.009 nan 4.420 nan 0.000 0.268 1500 P C 0.828 178.106 177.300 -0.036 0.000 1.204 1500 P CA 0.317 63.407 63.100 -0.017 0.000 0.768 1500 P CB 0.982 32.676 31.700 -0.010 0.000 0.842 1501 G N 3.259 112.037 108.800 -0.037 0.000 3.889 1501 G HA2 -0.414 3.546 3.960 0.000 0.000 0.260 1501 G HA3 -0.414 3.546 3.960 0.000 0.000 0.260 1501 G C 1.432 176.273 174.900 -0.097 0.000 0.899 1501 G CA 1.470 46.538 45.100 -0.054 0.000 0.756 1501 G HN 0.529 nan 8.290 nan 0.000 1.407 1502 E N -0.072 120.056 120.200 -0.120 0.000 2.209 1502 E HA -0.053 4.297 4.350 0.000 0.000 0.196 1502 E C 2.445 178.832 176.600 -0.354 0.000 0.993 1502 E CA 0.985 57.246 56.400 -0.232 0.000 0.819 1502 E CB -0.363 29.230 29.700 -0.179 0.000 0.745 1502 E HN 0.366 nan 8.360 nan 0.000 0.477 1503 L N -0.342 120.772 121.223 -0.183 0.000 2.093 1503 L HA 0.041 4.381 4.340 0.000 0.000 0.208 1503 L C 2.074 178.887 176.870 -0.093 0.000 1.085 1503 L CA 1.847 56.618 54.840 -0.115 0.000 0.755 1503 L CB -0.742 41.298 42.059 -0.031 0.000 0.904 1503 L HN 0.180 nan 8.230 nan 0.000 0.435 1504 A N -0.871 121.897 122.820 -0.087 0.000 1.930 1504 A HA -0.221 4.099 4.320 0.000 0.000 0.217 1504 A C 2.389 179.938 177.584 -0.057 0.000 1.175 1504 A CA 1.668 53.673 52.037 -0.053 0.000 0.627 1504 A CB -0.512 18.463 19.000 -0.042 0.000 0.815 1504 A HN 0.438 nan 8.150 nan 0.000 0.443 1505 K N -0.535 119.792 120.400 -0.122 0.000 2.001 1505 K HA -0.264 4.056 4.320 0.000 0.000 0.214 1505 K C 1.864 178.478 176.600 0.023 0.000 1.050 1505 K CA 2.195 58.427 56.287 -0.091 0.000 0.934 1505 K CB -0.419 31.965 32.500 -0.194 0.000 0.718 1505 K HN 0.778 nan 8.250 nan 0.000 0.443 1506 H N -0.949 118.125 119.070 0.008 0.000 2.389 1506 H HA -0.025 4.531 4.556 0.000 0.000 0.299 1506 H C 2.043 177.377 175.328 0.009 0.000 1.081 1506 H CA 0.520 56.574 56.048 0.009 0.000 1.345 1506 H CB 0.023 29.793 29.762 0.012 0.000 1.393 1506 H HN 0.392 nan 8.280 nan 0.000 0.520 1507 A N 0.900 123.788 122.820 0.114 0.000 1.972 1507 A HA -0.126 4.194 4.320 0.000 0.000 0.219 1507 A C 2.539 180.148 177.584 0.042 0.000 1.169 1507 A CA 1.381 53.456 52.037 0.063 0.000 0.635 1507 A CB -0.665 18.354 19.000 0.032 0.000 0.810 1507 A HN 0.201 nan 8.150 nan 0.000 0.446 1508 V N 0.837 120.773 119.914 0.037 0.000 2.270 1508 V HA -0.242 3.878 4.120 0.000 0.000 0.245 1508 V C 3.006 179.120 176.094 0.034 0.000 1.043 1508 V CA 2.287 64.601 62.300 0.025 0.000 1.014 1508 V CB -1.230 30.603 31.823 0.018 0.000 0.645 1508 V HN 0.811 nan 8.190 nan 0.000 0.447 1509 S N 0.364 116.096 115.700 0.054 0.000 2.359 1509 S HA -0.315 4.155 4.470 0.000 0.000 0.222 1509 S C 1.876 176.499 174.600 0.038 0.000 1.038 1509 S CA 1.798 60.027 58.200 0.049 0.000 1.051 1509 S CB -0.730 62.510 63.200 0.066 0.000 0.944 1509 S HN 0.589 nan 8.310 nan 0.000 0.433 1510 E N 1.744 121.971 120.200 0.045 0.000 2.108 1510 E HA -0.148 4.203 4.350 0.000 0.000 0.203 1510 E C 2.339 178.954 176.600 0.025 0.000 1.022 1510 E CA 1.579 57.999 56.400 0.034 0.000 0.823 1510 E CB -1.401 28.324 29.700 0.041 0.000 0.744 1510 E HN 0.706 nan 8.360 nan 0.000 0.456 1511 G N 0.380 109.193 108.800 0.021 0.000 2.433 1511 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 1511 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 1511 G C 1.753 176.661 174.900 0.012 0.000 1.186 1511 G CA 1.519 46.624 45.100 0.009 0.000 0.779 1511 G HN 0.258 nan 8.290 nan 0.000 0.543 1512 T N 0.271 114.835 114.554 0.017 0.000 2.684 1512 T HA -0.100 4.250 4.350 0.000 0.000 0.267 1512 T C 2.266 176.982 174.700 0.027 0.000 1.036 1512 T CA 1.593 63.705 62.100 0.020 0.000 1.148 1512 T CB -0.159 68.721 68.868 0.021 0.000 0.863 1512 T HN 0.299 nan 8.240 nan 0.000 0.436 1513 K N 0.658 121.074 120.400 0.027 0.000 2.032 1513 K HA -0.056 4.264 4.320 0.000 0.000 0.209 1513 K C 2.549 179.172 176.600 0.038 0.000 1.048 1513 K CA 1.218 57.523 56.287 0.030 0.000 0.927 1513 K CB -0.314 32.201 32.500 0.025 0.000 0.712 1513 K HN 0.285 nan 8.250 nan 0.000 0.441 1514 A N 0.464 123.303 122.820 0.033 0.000 1.940 1514 A HA -0.140 4.180 4.320 0.000 0.000 0.219 1514 A C 2.200 179.820 177.584 0.060 0.000 1.176 1514 A CA 1.720 53.779 52.037 0.037 0.000 0.631 1514 A CB -0.551 18.456 19.000 0.012 0.000 0.814 1514 A HN 0.168 nan 8.150 nan 0.000 0.446 1515 V N -0.819 119.126 119.914 0.052 0.000 2.323 1515 V HA -0.185 3.935 4.120 0.000 0.000 0.244 1515 V C 2.695 178.862 176.094 0.122 0.000 1.041 1515 V CA 2.327 64.679 62.300 0.088 0.000 1.025 1515 V CB -1.299 30.557 31.823 0.055 0.000 0.656 1515 V HN 0.573 nan 8.190 nan 0.000 0.451 1516 T N -0.226 114.374 114.554 0.077 0.000 2.635 1516 T HA -0.304 4.046 4.350 0.000 0.000 0.267 1516 T C 1.963 176.706 174.700 0.072 0.000 1.040 1516 T CA 2.225 64.362 62.100 0.063 0.000 1.156 1516 T CB -0.227 68.666 68.868 0.042 0.000 0.863 1516 T HN 0.406 nan 8.240 nan 0.000 0.430 1517 K N -0.254 120.194 120.400 0.080 0.000 2.001 1517 K HA -0.194 4.126 4.320 0.000 0.000 0.214 1517 K C 2.157 178.827 176.600 0.116 0.000 1.050 1517 K CA 1.689 58.025 56.287 0.081 0.000 0.934 1517 K CB -0.476 32.072 32.500 0.080 0.000 0.718 1517 K HN 0.358 nan 8.250 nan 0.000 0.443 1518 Y N 1.569 121.876 120.300 0.012 0.000 2.102 1518 Y HA -0.316 4.234 4.550 0.000 0.000 0.280 1518 Y C 2.157 178.063 175.900 0.010 0.000 1.178 1518 Y CA 2.429 60.536 58.100 0.012 0.000 1.146 1518 Y CB -0.705 37.763 38.460 0.013 0.000 0.968 1518 Y HN 0.146 nan 8.280 nan 0.000 0.504 1519 T N -0.722 113.852 114.554 0.034 0.000 2.701 1519 T HA -0.130 4.220 4.350 0.000 0.000 0.263 1519 T C 1.210 175.861 174.700 -0.081 0.000 1.040 1519 T CA 1.560 63.619 62.100 -0.067 0.000 1.147 1519 T CB -0.504 68.376 68.868 0.020 0.000 0.865 1519 T HN 0.200 nan 8.240 nan 0.000 0.426 1520 S N 1.958 117.642 115.700 -0.027 0.000 4.117 1520 S HA 0.553 5.023 4.470 0.000 0.000 0.191 1520 S C -0.057 174.522 174.600 -0.034 0.000 1.308 1520 S CA -0.528 57.658 58.200 -0.024 0.000 0.906 1520 S CB -0.702 62.497 63.200 -0.002 0.000 1.565 1520 S HN 0.585 nan 8.310 nan 0.000 0.439 1521 A N 2.476 125.254 122.820 -0.071 0.000 2.513 1521 A HA 0.606 4.926 4.320 0.000 0.000 0.296 1521 A C -0.363 177.168 177.584 -0.089 0.000 1.052 1521 A CA -1.280 50.715 52.037 -0.070 0.000 0.714 1521 A CB 1.237 20.193 19.000 -0.073 0.000 1.279 1521 A HN 0.493 nan 8.150 nan 0.000 0.397 1522 K N 0.000 120.365 120.400 -0.058 0.000 2.780 1522 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1522 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 1522 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 1522 K HN 0.000 nan 8.250 nan 0.000 0.543