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 2hyb_1_F DATA FIRST_RESID 1402 DATA SEQUENCE SILHTVNKSP FERNSLESCL KFATEGASVL LFEDGIYAAL AGTRVESQVT DATA SEQUENCE EALGKLKLYV LGPDLKARGF SDERVIPGIS VVDYAGFVDL TTECDTVQAW DATA SEQUENCE L 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 1402 S HA 0.000 nan 4.470 nan 0.000 0.327 1402 S C 0.000 174.608 174.600 0.013 0.000 1.055 1402 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1402 S CB 0.000 63.219 63.200 0.033 0.000 0.593 1403 I N 2.959 123.540 120.570 0.019 0.000 2.389 1403 I HA 0.452 4.622 4.170 0.000 0.000 0.288 1403 I C -1.264 174.804 176.117 -0.082 0.000 0.999 1403 I CA -0.737 60.522 61.300 -0.068 0.000 1.129 1403 I CB 1.854 39.782 38.000 -0.120 0.000 1.288 1403 I HN 0.108 nan 8.210 nan 0.000 0.444 1404 L N 7.676 128.839 121.223 -0.100 0.000 2.262 1404 L HA 0.402 4.742 4.340 0.000 0.000 0.288 1404 L C -0.355 176.481 176.870 -0.056 0.000 1.035 1404 L CA 0.073 54.895 54.840 -0.030 0.000 0.820 1404 L CB 0.150 42.198 42.059 -0.018 0.000 1.204 1404 L HN 0.434 nan 8.230 nan 0.000 0.424 1405 H N 2.948 122.116 119.070 0.163 0.000 2.511 1405 H HA 0.499 5.055 4.556 0.000 0.000 0.346 1405 H C -0.281 175.182 175.328 0.224 0.000 1.128 1405 H CA 0.082 56.297 56.048 0.278 0.000 1.342 1405 H CB 1.469 31.405 29.762 0.290 0.000 1.470 1405 H HN 0.675 nan 8.280 nan 0.000 0.546 1406 T N -0.645 114.172 114.554 0.439 0.000 2.879 1406 T HA 0.474 4.824 4.350 0.000 0.000 0.290 1406 T C -0.649 174.315 174.700 0.441 0.000 0.993 1406 T CA -0.863 61.458 62.100 0.368 0.000 0.975 1406 T CB 0.689 69.777 68.868 0.366 0.000 0.981 1406 T HN 0.221 nan 8.240 nan 0.000 0.439 1407 V N 4.606 124.709 119.914 0.315 0.000 2.409 1407 V HA 0.453 4.573 4.120 0.000 0.000 0.291 1407 V C 0.863 176.982 176.094 0.042 0.000 1.020 1407 V CA -0.872 61.536 62.300 0.181 0.000 0.848 1407 V CB 1.047 32.897 31.823 0.045 0.000 0.990 1407 V HN 1.086 nan 8.190 nan 0.000 0.430 1408 N N 2.036 120.672 118.700 -0.108 0.000 2.203 1408 N HA 0.231 4.971 4.740 0.000 0.000 0.207 1408 N C 0.077 175.450 175.510 -0.228 0.000 1.130 1408 N CA -0.618 52.169 53.050 -0.438 0.000 0.861 1408 N CB 0.648 38.713 38.487 -0.703 0.000 1.005 1408 N HN 0.375 nan 8.380 nan 0.000 0.507 1409 K N 0.481 120.823 120.400 -0.096 0.000 2.267 1409 K HA 0.316 4.636 4.320 0.000 0.000 0.246 1409 K C -0.734 175.853 176.600 -0.023 0.000 0.954 1409 K CA -0.800 55.462 56.287 -0.041 0.000 0.824 1409 K CB 1.974 34.471 32.500 -0.005 0.000 1.167 1409 K HN 0.022 nan 8.250 nan 0.000 0.431 1410 S N 2.869 118.594 115.700 0.043 0.000 2.552 1410 S HA 0.080 4.550 4.470 0.000 0.000 0.289 1410 S C -1.508 173.037 174.600 -0.092 0.000 1.304 1410 S CA -0.938 57.314 58.200 0.086 0.000 1.063 1410 S CB 0.357 63.698 63.200 0.234 0.000 0.848 1410 S HN 0.429 nan 8.310 nan 0.000 0.499 1411 P HA 0.063 nan 4.420 nan 0.000 0.245 1411 P C 0.336 177.295 177.300 -0.568 0.000 1.212 1411 P CA 0.673 63.471 63.100 -0.504 0.000 0.774 1411 P CB -0.081 31.208 31.700 -0.685 0.000 0.999 1412 F N -0.205 119.740 119.950 -0.008 0.000 2.721 1412 F HA 0.280 4.807 4.527 0.000 0.000 0.301 1412 F C 2.376 178.166 175.800 -0.017 0.000 1.096 1412 F CA 0.027 58.012 58.000 -0.025 0.000 1.308 1412 F CB 0.128 39.096 39.000 -0.054 0.000 1.086 1412 F HN -0.044 nan 8.300 nan 0.000 0.587 1413 E N 0.042 120.300 120.200 0.097 0.000 2.367 1413 E HA 0.187 4.537 4.350 0.000 0.000 0.204 1413 E C 0.611 177.232 176.600 0.035 0.000 0.840 1413 E CA 0.087 56.530 56.400 0.071 0.000 1.051 1413 E CB 0.626 30.374 29.700 0.079 0.000 1.051 1413 E HN 0.092 nan 8.360 nan 0.000 0.509 1414 R N 0.524 121.030 120.500 0.009 0.000 2.854 1414 R HA 0.274 4.614 4.340 0.000 0.000 0.271 1414 R C 0.308 176.599 176.300 -0.016 0.000 0.996 1414 R CA -0.215 55.889 56.100 0.008 0.000 0.961 1414 R CB 0.950 31.262 30.300 0.018 0.000 1.182 1414 R HN 0.113 nan 8.270 nan 0.000 0.479 1415 N N -0.085 118.619 118.700 0.007 0.000 2.336 1415 N HA -0.032 4.708 4.740 0.000 0.000 0.189 1415 N C -0.084 175.428 175.510 0.003 0.000 1.113 1415 N CA 0.207 53.256 53.050 -0.001 0.000 0.858 1415 N CB 0.393 38.896 38.487 0.028 0.000 0.970 1415 N HN 0.298 nan 8.380 nan 0.000 0.471 1416 S N 1.309 117.025 115.700 0.027 0.000 2.383 1416 S HA -0.048 4.422 4.470 0.000 0.000 0.229 1416 S C 1.750 176.285 174.600 -0.108 0.000 1.030 1416 S CA 0.373 58.610 58.200 0.062 0.000 1.002 1416 S CB -0.255 63.023 63.200 0.128 0.000 0.829 1416 S HN 0.347 nan 8.310 nan 0.000 0.467 1417 L N 1.697 122.837 121.223 -0.137 0.000 2.027 1417 L HA -0.126 4.214 4.340 0.000 0.000 0.206 1417 L C 2.276 178.989 176.870 -0.261 0.000 1.074 1417 L CA 1.819 56.531 54.840 -0.214 0.000 0.745 1417 L CB -0.724 41.219 42.059 -0.194 0.000 0.898 1417 L HN 0.396 nan 8.230 nan 0.000 0.433 1418 E N -0.298 119.786 120.200 -0.194 0.000 2.023 1418 E HA -0.213 4.137 4.350 0.000 0.000 0.196 1418 E C 2.123 178.596 176.600 -0.212 0.000 1.003 1418 E CA 1.712 58.006 56.400 -0.176 0.000 0.809 1418 E CB -0.117 29.518 29.700 -0.108 0.000 0.755 1418 E HN 0.445 nan 8.360 nan 0.000 0.449 1419 S N 0.529 116.132 115.700 -0.162 0.000 2.387 1419 S HA -0.240 4.230 4.470 0.000 0.000 0.230 1419 S C 2.160 176.450 174.600 -0.517 0.000 1.035 1419 S CA 1.151 59.297 58.200 -0.091 0.000 1.014 1419 S CB -0.526 62.777 63.200 0.173 0.000 0.836 1419 S HN 0.457 nan 8.310 nan 0.000 0.466 1420 C N 1.844 120.479 119.300 -1.108 0.000 2.436 1420 C HA 0.012 4.472 4.460 0.000 0.000 0.277 1420 C C 2.413 176.988 174.990 -0.691 0.000 1.241 1420 C CA 0.624 58.750 59.018 -1.487 0.000 1.721 1420 C CB -1.556 25.364 27.740 -1.366 0.000 2.043 1420 C HN 0.597 nan 8.230 nan 0.000 0.472 1421 L N 0.834 121.770 121.223 -0.478 0.000 2.187 1421 L HA -0.157 4.183 4.340 0.000 0.000 0.213 1421 L C 2.755 179.453 176.870 -0.287 0.000 1.100 1421 L CA 2.006 56.653 54.840 -0.321 0.000 0.765 1421 L CB -0.763 41.148 42.059 -0.246 0.000 0.904 1421 L HN 0.507 nan 8.230 nan 0.000 0.437 1422 K N 0.033 120.239 120.400 -0.322 0.000 2.167 1422 K HA -0.098 4.222 4.320 0.000 0.000 0.203 1422 K C 1.749 178.007 176.600 -0.569 0.000 1.052 1422 K CA 1.225 57.251 56.287 -0.435 0.000 0.956 1422 K CB 0.094 32.275 32.500 -0.532 0.000 0.735 1422 K HN 0.162 nan 8.250 nan 0.000 0.451 1423 F N 0.722 120.601 119.950 -0.118 0.000 2.678 1423 F HA 0.336 4.863 4.527 0.000 0.000 0.291 1423 F C 0.861 176.651 175.800 -0.016 0.000 1.123 1423 F CA -0.368 57.636 58.000 0.006 0.000 1.395 1423 F CB 0.077 39.189 39.000 0.187 0.000 1.121 1423 F HN -0.104 nan 8.300 nan 0.000 0.592 1424 A N 1.258 124.044 122.820 -0.058 0.000 2.520 1424 A HA 0.397 4.717 4.320 0.000 0.000 0.245 1424 A C 0.621 178.210 177.584 0.007 0.000 1.072 1424 A CA 0.371 52.332 52.037 -0.127 0.000 0.761 1424 A CB -0.438 18.297 19.000 -0.442 0.000 1.004 1424 A HN 0.301 nan 8.150 nan 0.000 0.499 1425 T N 0.182 114.798 114.554 0.104 0.000 2.948 1425 T HA 0.543 4.893 4.350 0.000 0.000 0.285 1425 T C 0.027 174.764 174.700 0.061 0.000 1.019 1425 T CA -0.558 61.584 62.100 0.070 0.000 1.013 1425 T CB 0.754 69.676 68.868 0.090 0.000 1.117 1425 T HN 0.757 nan 8.240 nan 0.000 0.533 1426 E N 0.114 120.336 120.200 0.037 0.000 2.966 1426 E HA 0.241 4.591 4.350 0.000 0.000 0.254 1426 E C 1.474 178.102 176.600 0.047 0.000 0.923 1426 E CA 1.760 58.179 56.400 0.031 0.000 0.960 1426 E CB -0.911 28.803 29.700 0.022 0.000 0.901 1426 E HN 1.282 nan 8.360 nan 0.000 0.525 1427 G N 2.214 111.041 108.800 0.045 0.000 2.179 1427 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 1427 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 1427 G C 0.370 175.320 174.900 0.083 0.000 0.977 1427 G CA 0.178 45.312 45.100 0.056 0.000 0.641 1427 G HN 0.982 nan 8.290 nan 0.000 0.533 1428 A N -0.272 122.612 122.820 0.107 0.000 2.287 1428 A HA 0.833 5.153 4.320 0.000 0.000 0.273 1428 A C 0.635 178.324 177.584 0.176 0.000 1.091 1428 A CA 0.777 52.913 52.037 0.164 0.000 0.817 1428 A CB 0.843 19.997 19.000 0.256 0.000 1.069 1428 A HN 0.986 nan 8.150 nan 0.000 0.492 1429 S N -0.993 114.837 115.700 0.216 0.000 2.578 1429 S HA 0.645 5.115 4.470 0.000 0.000 0.301 1429 S C -0.790 173.969 174.600 0.265 0.000 1.091 1429 S CA -0.491 57.857 58.200 0.247 0.000 1.032 1429 S CB 1.600 64.929 63.200 0.215 0.000 1.064 1429 S HN 0.636 nan 8.310 nan 0.000 0.508 1430 V N 2.968 123.032 119.914 0.250 0.000 2.577 1430 V HA 0.502 4.622 4.120 0.000 0.000 0.303 1430 V C -1.206 174.994 176.094 0.176 0.000 1.042 1430 V CA -0.704 61.709 62.300 0.189 0.000 0.872 1430 V CB 1.603 33.471 31.823 0.075 0.000 0.998 1430 V HN 0.686 nan 8.190 nan 0.000 0.423 1431 L N 6.464 127.743 121.223 0.094 0.000 2.319 1431 L HA 0.640 4.980 4.340 0.000 0.000 0.281 1431 L C -0.828 176.078 176.870 0.059 0.000 1.005 1431 L CA -0.038 54.798 54.840 -0.007 0.000 0.828 1431 L CB 1.286 43.162 42.059 -0.305 0.000 1.227 1431 L HN 0.570 nan 8.230 nan 0.000 0.415 1432 L N 6.755 128.011 121.223 0.055 0.000 2.257 1432 L HA 0.532 4.872 4.340 0.000 0.000 0.290 1432 L C -0.487 176.465 176.870 0.137 0.000 1.044 1432 L CA -0.432 54.454 54.840 0.077 0.000 0.810 1432 L CB 0.457 42.514 42.059 -0.004 0.000 1.193 1432 L HN 0.664 nan 8.230 nan 0.000 0.425 1433 F N 0.660 120.541 119.950 -0.116 0.000 2.706 1433 F HA 0.710 5.237 4.527 0.000 0.000 0.328 1433 F C 0.370 176.136 175.800 -0.056 0.000 1.123 1433 F CA -1.240 56.693 58.000 -0.112 0.000 0.978 1433 F CB 0.655 39.572 39.000 -0.138 0.000 1.404 1433 F HN 0.565 nan 8.300 nan 0.000 0.497 1434 E N -0.292 119.840 120.200 -0.113 0.000 3.431 1434 E HA -0.294 4.056 4.350 0.000 0.000 0.294 1434 E C 0.256 176.731 176.600 -0.208 0.000 1.487 1434 E CA 1.634 57.911 56.400 -0.204 0.000 2.027 1434 E CB -1.006 28.441 29.700 -0.422 0.000 1.966 1434 E HN 0.844 nan 8.360 nan 0.000 0.482 1435 D N -0.169 120.127 120.400 -0.172 0.000 2.351 1435 D HA -0.026 4.614 4.640 0.000 0.000 0.216 1435 D C 1.557 177.787 176.300 -0.118 0.000 0.968 1435 D CA 1.228 55.164 54.000 -0.108 0.000 0.899 1435 D CB -0.644 40.184 40.800 0.047 0.000 0.907 1435 D HN 0.468 nan 8.370 nan 0.000 0.514 1436 G N 0.107 108.810 108.800 -0.162 0.000 2.679 1436 G HA2 -0.157 3.803 3.960 0.000 0.000 0.212 1436 G HA3 -0.157 3.803 3.960 0.000 0.000 0.212 1436 G C 1.536 176.364 174.900 -0.120 0.000 1.137 1436 G CA -0.125 44.907 45.100 -0.114 0.000 0.787 1436 G HN 0.174 nan 8.290 nan 0.000 0.534 1437 I N 0.260 120.704 120.570 -0.209 0.000 2.226 1437 I HA -0.108 4.062 4.170 0.000 0.000 0.245 1437 I C 2.312 178.301 176.117 -0.213 0.000 1.100 1437 I CA 0.822 61.985 61.300 -0.229 0.000 1.374 1437 I CB -0.500 37.314 38.000 -0.309 0.000 1.057 1437 I HN 0.341 nan 8.210 nan 0.000 0.413 1438 Y N -0.028 120.234 120.300 -0.064 0.000 2.348 1438 Y HA -0.303 4.247 4.550 0.000 0.000 0.285 1438 Y C 2.349 178.227 175.900 -0.037 0.000 1.173 1438 Y CA 0.640 58.707 58.100 -0.055 0.000 1.263 1438 Y CB -0.633 37.904 38.460 0.129 0.000 0.974 1438 Y HN 0.211 nan 8.280 nan 0.000 0.547 1439 A N -0.314 122.514 122.820 0.014 0.000 2.167 1439 A HA 0.155 4.475 4.320 0.000 0.000 0.214 1439 A C 2.169 179.721 177.584 -0.053 0.000 1.151 1439 A CA 1.030 53.024 52.037 -0.072 0.000 0.735 1439 A CB -0.589 18.325 19.000 -0.143 0.000 0.802 1439 A HN 0.362 nan 8.150 nan 0.000 0.467 1440 A N -0.610 122.177 122.820 -0.056 0.000 2.238 1440 A HA 0.440 4.760 4.320 0.000 0.000 0.210 1440 A C 0.731 178.283 177.584 -0.053 0.000 1.179 1440 A CA -0.227 51.776 52.037 -0.057 0.000 0.827 1440 A CB -0.241 18.724 19.000 -0.059 0.000 0.856 1440 A HN 0.396 nan 8.150 nan 0.000 0.488 1441 L N 1.139 122.323 121.223 -0.066 0.000 2.360 1441 L HA 0.400 4.740 4.340 0.000 0.000 0.276 1441 L C 0.800 177.658 176.870 -0.020 0.000 1.121 1441 L CA -0.580 54.211 54.840 -0.082 0.000 0.845 1441 L CB 0.781 42.710 42.059 -0.217 0.000 1.143 1441 L HN 0.267 nan 8.230 nan 0.000 0.452 1442 A N 2.559 125.378 122.820 -0.002 0.000 2.462 1442 A HA 0.472 4.792 4.320 0.000 0.000 0.243 1442 A C 1.206 178.802 177.584 0.020 0.000 1.076 1442 A CA 0.577 52.621 52.037 0.011 0.000 0.773 1442 A CB 0.215 19.225 19.000 0.017 0.000 1.010 1442 A HN 1.123 nan 8.150 nan 0.000 0.493 1443 G N 1.002 109.814 108.800 0.020 0.000 2.175 1443 G HA2 -0.158 3.802 3.960 0.000 0.000 0.244 1443 G HA3 -0.158 3.802 3.960 0.000 0.000 0.244 1443 G C 0.558 175.472 174.900 0.023 0.000 0.982 1443 G CA 1.047 46.159 45.100 0.020 0.000 0.641 1443 G HN 2.054 nan 8.290 nan 0.000 0.527 1444 T N -2.633 111.951 114.554 0.051 0.000 2.847 1444 T HA 0.568 4.918 4.350 0.000 0.000 0.279 1444 T C 1.252 176.024 174.700 0.120 0.000 0.984 1444 T CA 0.308 62.468 62.100 0.099 0.000 0.988 1444 T CB 1.629 70.671 68.868 0.290 0.000 1.040 1444 T HN 0.240 nan 8.240 nan 0.000 0.528 1445 R N -0.024 120.584 120.500 0.179 0.000 2.303 1445 R HA -0.032 4.308 4.340 0.000 0.000 0.225 1445 R C 1.489 177.860 176.300 0.118 0.000 1.114 1445 R CA 1.438 57.629 56.100 0.151 0.000 1.007 1445 R CB -0.502 29.920 30.300 0.205 0.000 0.861 1445 R HN 0.678 nan 8.270 nan 0.000 0.471 1446 V N -3.813 116.171 119.914 0.117 0.000 3.380 1446 V HA 0.161 4.281 4.120 0.000 0.000 0.307 1446 V C 1.446 177.534 176.094 -0.010 0.000 1.434 1446 V CA -0.055 62.248 62.300 0.005 0.000 1.075 1446 V CB 0.600 32.362 31.823 -0.102 0.000 0.954 1446 V HN 0.156 nan 8.190 nan 0.000 0.444 1447 E N 1.562 121.774 120.200 0.019 0.000 2.048 1447 E HA -0.308 4.042 4.350 0.000 0.000 0.202 1447 E C 2.219 178.807 176.600 -0.021 0.000 1.021 1447 E CA 2.230 58.630 56.400 0.000 0.000 0.825 1447 E CB -0.197 29.509 29.700 0.010 0.000 0.756 1447 E HN 0.682 nan 8.360 nan 0.000 0.454 1448 S N 0.193 115.882 115.700 -0.018 0.000 2.359 1448 S HA -0.268 4.202 4.470 0.000 0.000 0.224 1448 S C 2.137 176.712 174.600 -0.041 0.000 1.035 1448 S CA 2.035 60.219 58.200 -0.027 0.000 1.018 1448 S CB -0.388 62.799 63.200 -0.022 0.000 0.876 1448 S HN 0.497 nan 8.310 nan 0.000 0.448 1449 Q N 0.006 119.777 119.800 -0.049 0.000 2.170 1449 Q HA -0.050 4.290 4.340 0.000 0.000 0.203 1449 Q C 2.040 177.993 176.000 -0.078 0.000 0.976 1449 Q CA 1.781 57.544 55.803 -0.067 0.000 0.858 1449 Q CB -0.545 28.146 28.738 -0.077 0.000 0.907 1449 Q HN 0.488 nan 8.270 nan 0.000 0.433 1450 V N 1.538 121.407 119.914 -0.076 0.000 2.453 1450 V HA -0.198 3.922 4.120 0.000 0.000 0.247 1450 V C 2.182 178.233 176.094 -0.071 0.000 1.048 1450 V CA 2.103 64.353 62.300 -0.082 0.000 1.049 1450 V CB -0.718 31.058 31.823 -0.078 0.000 0.672 1450 V HN 0.496 nan 8.190 nan 0.000 0.457 1451 T N -0.830 113.689 114.554 -0.058 0.000 2.777 1451 T HA -0.170 4.180 4.350 0.000 0.000 0.266 1451 T C 1.912 176.580 174.700 -0.054 0.000 1.040 1451 T CA 1.218 63.287 62.100 -0.052 0.000 1.141 1451 T CB -0.208 68.637 68.868 -0.039 0.000 0.868 1451 T HN 0.415 nan 8.240 nan 0.000 0.444 1452 E N 1.195 121.362 120.200 -0.055 0.000 2.070 1452 E HA -0.155 4.195 4.350 0.000 0.000 0.197 1452 E C 2.517 179.080 176.600 -0.062 0.000 1.004 1452 E CA 1.312 57.679 56.400 -0.055 0.000 0.805 1452 E CB -0.305 29.360 29.700 -0.058 0.000 0.744 1452 E HN 0.478 nan 8.360 nan 0.000 0.451 1453 A N 1.025 123.801 122.820 -0.074 0.000 2.076 1453 A HA -0.149 4.171 4.320 0.000 0.000 0.220 1453 A C 2.291 179.833 177.584 -0.069 0.000 1.160 1453 A CA 0.831 52.821 52.037 -0.079 0.000 0.653 1453 A CB -0.632 18.309 19.000 -0.097 0.000 0.801 1453 A HN 0.239 nan 8.150 nan 0.000 0.455 1454 L N -0.754 120.429 121.223 -0.068 0.000 2.129 1454 L HA -0.203 4.137 4.340 0.000 0.000 0.212 1454 L C 2.759 179.596 176.870 -0.055 0.000 1.087 1454 L CA 0.880 55.679 54.840 -0.068 0.000 0.757 1454 L CB -0.977 41.042 42.059 -0.067 0.000 0.896 1454 L HN 0.521 nan 8.230 nan 0.000 0.434 1455 G N 1.290 110.061 108.800 -0.049 0.000 2.628 1455 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 1455 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 1455 G C 1.534 176.415 174.900 -0.033 0.000 1.240 1455 G CA 1.302 46.379 45.100 -0.039 0.000 0.792 1455 G HN 0.403 nan 8.290 nan 0.000 0.593 1456 K N 0.121 120.501 120.400 -0.033 0.000 2.358 1456 K HA 0.314 4.634 4.320 0.000 0.000 0.197 1456 K C 0.518 177.111 176.600 -0.012 0.000 1.025 1456 K CA -0.038 56.237 56.287 -0.020 0.000 1.104 1456 K CB 0.036 32.526 32.500 -0.018 0.000 0.855 1456 K HN 0.396 nan 8.250 nan 0.000 0.531 1457 L N 1.157 122.365 121.223 -0.025 0.000 2.319 1457 L HA 0.452 4.792 4.340 0.000 0.000 0.267 1457 L C -0.367 176.485 176.870 -0.030 0.000 1.011 1457 L CA -1.088 53.745 54.840 -0.012 0.000 0.818 1457 L CB 1.940 43.984 42.059 -0.026 0.000 1.316 1457 L HN -0.139 nan 8.230 nan 0.000 0.432 1458 K N 3.035 123.436 120.400 0.001 0.000 2.316 1458 K HA 0.543 4.863 4.320 0.000 0.000 0.267 1458 K C -1.234 175.296 176.600 -0.117 0.000 1.025 1458 K CA -0.331 55.912 56.287 -0.073 0.000 0.896 1458 K CB 1.227 33.770 32.500 0.071 0.000 1.124 1458 K HN 0.383 nan 8.250 nan 0.000 0.451 1459 L N 4.225 125.276 121.223 -0.287 0.000 2.295 1459 L HA 0.481 4.821 4.340 0.000 0.000 0.285 1459 L C -0.780 175.839 176.870 -0.418 0.000 1.035 1459 L CA -0.960 53.752 54.840 -0.213 0.000 0.806 1459 L CB 0.330 42.304 42.059 -0.142 0.000 1.214 1459 L HN 0.487 nan 8.230 nan 0.000 0.426 1460 Y N 1.769 122.035 120.300 -0.056 0.000 2.545 1460 Y HA 0.665 5.215 4.550 0.000 0.000 0.348 1460 Y C -0.285 175.562 175.900 -0.089 0.000 1.002 1460 Y CA -0.942 57.114 58.100 -0.074 0.000 1.039 1460 Y CB 2.358 40.761 38.460 -0.095 0.000 1.271 1460 Y HN 0.216 nan 8.280 nan 0.000 0.467 1461 V N 3.511 123.469 119.914 0.074 0.000 2.760 1461 V HA 0.502 4.622 4.120 0.000 0.000 0.309 1461 V C -1.512 174.565 176.094 -0.029 0.000 1.077 1461 V CA -0.984 61.318 62.300 0.002 0.000 0.910 1461 V CB 1.939 33.752 31.823 -0.017 0.000 1.008 1461 V HN 0.663 nan 8.190 nan 0.000 0.424 1462 L N 6.579 127.762 121.223 -0.067 0.000 2.385 1462 L HA 0.501 4.841 4.340 0.000 0.000 0.281 1462 L C 1.438 178.262 176.870 -0.077 0.000 1.106 1462 L CA 1.411 56.178 54.840 -0.122 0.000 0.856 1462 L CB 0.997 42.962 42.059 -0.157 0.000 1.186 1462 L HN 0.821 nan 8.230 nan 0.000 0.453 1463 G N 5.431 114.193 108.800 -0.063 0.000 2.491 1463 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 1463 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 1463 G C -0.783 174.112 174.900 -0.009 0.000 1.180 1463 G CA 0.935 46.023 45.100 -0.020 0.000 0.774 1463 G HN 0.677 nan 8.290 nan 0.000 0.562 1464 P HA -0.114 nan 4.420 nan 0.000 0.218 1464 P C 1.346 178.672 177.300 0.044 0.000 1.154 1464 P CA 1.579 64.695 63.100 0.026 0.000 0.872 1464 P CB 0.012 31.721 31.700 0.016 0.000 0.790 1465 D N -1.539 118.869 120.400 0.014 0.000 2.234 1465 D HA -0.017 4.623 4.640 0.000 0.000 0.205 1465 D C 2.024 178.327 176.300 0.005 0.000 0.962 1465 D CA 0.703 54.713 54.000 0.018 0.000 0.855 1465 D CB -0.214 40.588 40.800 0.003 0.000 0.951 1465 D HN 0.186 nan 8.370 nan 0.000 0.500 1466 L N 0.900 122.135 121.223 0.020 0.000 2.005 1466 L HA -0.158 4.182 4.340 0.000 0.000 0.207 1466 L C 2.425 179.382 176.870 0.144 0.000 1.072 1466 L CA 1.210 56.099 54.840 0.081 0.000 0.744 1466 L CB -0.150 41.958 42.059 0.081 0.000 0.895 1466 L HN -0.080 nan 8.230 nan 0.000 0.433 1467 K N 0.101 120.555 120.400 0.090 0.000 2.057 1467 K HA -0.146 4.174 4.320 0.000 0.000 0.207 1467 K C 2.154 178.794 176.600 0.065 0.000 1.049 1467 K CA 1.371 57.700 56.287 0.071 0.000 0.931 1467 K CB -0.399 32.133 32.500 0.053 0.000 0.714 1467 K HN 0.269 nan 8.250 nan 0.000 0.440 1468 A N 1.789 124.652 122.820 0.071 0.000 1.978 1468 A HA -0.171 4.149 4.320 0.000 0.000 0.220 1468 A C 1.830 179.465 177.584 0.085 0.000 1.170 1468 A CA 1.375 53.455 52.037 0.071 0.000 0.636 1468 A CB -0.322 18.723 19.000 0.074 0.000 0.810 1468 A HN 0.249 nan 8.150 nan 0.000 0.448 1469 R N -1.674 118.901 120.500 0.126 0.000 2.359 1469 R HA 0.305 4.645 4.340 0.000 0.000 0.231 1469 R C 0.869 177.283 176.300 0.190 0.000 0.913 1469 R CA 0.474 56.706 56.100 0.220 0.000 1.075 1469 R CB 0.175 30.631 30.300 0.260 0.000 1.087 1469 R HN 0.649 nan 8.270 nan 0.000 0.515 1470 G N 0.831 109.629 108.800 -0.004 0.000 2.140 1470 G HA2 -0.243 3.717 3.960 0.000 0.000 0.211 1470 G HA3 -0.243 3.717 3.960 0.000 0.000 0.211 1470 G C -0.387 174.061 174.900 -0.753 0.000 1.013 1470 G CA -0.562 44.337 45.100 -0.335 0.000 0.705 1470 G HN 0.200 nan 8.290 nan 0.000 0.508 1471 F N 1.487 121.463 119.950 0.043 0.000 2.539 1471 F HA 0.626 5.153 4.527 0.000 0.000 0.318 1471 F C 0.745 176.559 175.800 0.023 0.000 1.135 1471 F CA -0.436 57.587 58.000 0.039 0.000 0.915 1471 F CB 2.047 41.077 39.000 0.050 0.000 1.176 1471 F HN 0.260 nan 8.300 nan 0.000 0.440 1472 S N 0.275 116.058 115.700 0.137 0.000 2.617 1472 S HA 0.202 4.672 4.470 0.000 0.000 0.269 1472 S C 0.451 175.116 174.600 0.108 0.000 1.292 1472 S CA -0.775 57.480 58.200 0.091 0.000 1.010 1472 S CB 1.147 64.376 63.200 0.050 0.000 0.944 1472 S HN 0.567 nan 8.310 nan 0.000 0.536 1473 D N 1.019 121.462 120.400 0.071 0.000 2.271 1473 D HA -0.104 4.536 4.640 0.000 0.000 0.207 1473 D C 1.676 178.008 176.300 0.054 0.000 0.983 1473 D CA 1.103 55.137 54.000 0.056 0.000 0.878 1473 D CB -0.143 40.678 40.800 0.036 0.000 0.920 1473 D HN 0.655 nan 8.370 nan 0.000 0.479 1474 E N 0.432 120.667 120.200 0.058 0.000 2.204 1474 E HA -0.092 4.258 4.350 0.000 0.000 0.194 1474 E C 1.703 178.344 176.600 0.068 0.000 0.989 1474 E CA 0.470 56.901 56.400 0.051 0.000 0.824 1474 E CB -0.179 29.548 29.700 0.045 0.000 0.756 1474 E HN 0.306 nan 8.360 nan 0.000 0.477 1475 R N 0.982 121.549 120.500 0.111 0.000 2.323 1475 R HA 0.130 4.470 4.340 0.000 0.000 0.198 1475 R C 0.622 176.973 176.300 0.085 0.000 0.988 1475 R CA 0.003 56.192 56.100 0.148 0.000 1.041 1475 R CB -0.413 30.086 30.300 0.331 0.000 0.926 1475 R HN 0.025 nan 8.270 nan 0.000 0.476 1476 V N 1.866 121.812 119.914 0.054 0.000 2.834 1476 V HA 0.164 4.284 4.120 0.000 0.000 0.301 1476 V C 1.053 177.149 176.094 0.002 0.000 1.066 1476 V CA -0.678 61.631 62.300 0.015 0.000 1.052 1476 V CB 1.513 33.340 31.823 0.008 0.000 1.021 1476 V HN 0.028 nan 8.190 nan 0.000 0.480 1477 I N 5.185 125.746 120.570 -0.015 0.000 2.517 1477 I HA 0.143 4.313 4.170 0.000 0.000 0.285 1477 I C -2.059 174.041 176.117 -0.028 0.000 1.106 1477 I CA -1.333 59.955 61.300 -0.020 0.000 1.402 1477 I CB 0.566 38.548 38.000 -0.031 0.000 1.399 1477 I HN 0.451 nan 8.210 nan 0.000 0.535 1478 P HA -0.015 nan 4.420 nan 0.000 0.260 1478 P C 0.794 178.067 177.300 -0.045 0.000 1.172 1478 P CA 0.860 63.944 63.100 -0.028 0.000 0.760 1478 P CB 0.506 32.194 31.700 -0.020 0.000 0.773 1479 G N 3.077 111.843 108.800 -0.058 0.000 2.307 1479 G HA2 -0.190 3.770 3.960 0.000 0.000 0.210 1479 G HA3 -0.190 3.770 3.960 0.000 0.000 0.210 1479 G C 0.111 174.936 174.900 -0.126 0.000 1.005 1479 G CA -0.511 44.539 45.100 -0.083 0.000 0.634 1479 G HN 0.481 nan 8.290 nan 0.000 0.496 1480 I N 3.123 123.625 120.570 -0.113 0.000 2.337 1480 I HA 0.342 4.512 4.170 0.000 0.000 0.291 1480 I C 0.372 176.408 176.117 -0.136 0.000 1.046 1480 I CA -0.254 60.959 61.300 -0.146 0.000 1.324 1480 I CB 1.387 39.331 38.000 -0.094 0.000 1.409 1480 I HN 0.087 nan 8.210 nan 0.000 0.494 1481 S N 5.594 121.159 115.700 -0.225 0.000 2.528 1481 S HA 0.261 4.732 4.470 0.000 0.000 0.277 1481 S C 0.041 174.652 174.600 0.018 0.000 1.297 1481 S CA -0.695 57.436 58.200 -0.114 0.000 1.052 1481 S CB 1.190 64.286 63.200 -0.172 0.000 0.917 1481 S HN 0.321 nan 8.310 nan 0.000 0.492 1482 V N 4.570 124.503 119.914 0.033 0.000 2.465 1482 V HA 0.545 4.665 4.120 0.000 0.000 0.279 1482 V C 0.285 176.415 176.094 0.059 0.000 1.045 1482 V CA -0.449 61.874 62.300 0.040 0.000 0.938 1482 V CB 0.945 32.781 31.823 0.022 0.000 0.986 1482 V HN 0.745 nan 8.190 nan 0.000 0.467 1483 V N 1.331 121.266 119.914 0.035 0.000 3.078 1483 V HA 0.872 4.992 4.120 0.000 0.000 0.311 1483 V C -0.930 175.140 176.094 -0.040 0.000 1.138 1483 V CA -0.904 61.404 62.300 0.012 0.000 1.007 1483 V CB 2.255 34.075 31.823 -0.005 0.000 1.045 1483 V HN 0.814 nan 8.190 nan 0.000 0.432 1484 D N 0.532 120.920 120.400 -0.020 0.000 2.569 1484 D HA 0.364 5.004 4.640 0.000 0.000 0.266 1484 D C 0.773 177.065 176.300 -0.013 0.000 1.164 1484 D CA -0.557 53.420 54.000 -0.038 0.000 1.071 1484 D CB 0.445 41.272 40.800 0.045 0.000 1.183 1484 D HN 0.508 nan 8.370 nan 0.000 0.613 1485 Y N -0.339 120.020 120.300 0.098 0.000 2.165 1485 Y HA -0.120 4.430 4.550 0.000 0.000 0.286 1485 Y C 2.686 178.625 175.900 0.065 0.000 1.155 1485 Y CA 1.878 60.044 58.100 0.110 0.000 1.164 1485 Y CB -0.524 37.965 38.460 0.049 0.000 0.978 1485 Y HN 0.516 nan 8.280 nan 0.000 0.513 1486 A N -0.009 122.921 122.820 0.183 0.000 2.019 1486 A HA -0.129 4.191 4.320 0.000 0.000 0.219 1486 A C 2.482 180.110 177.584 0.073 0.000 1.164 1486 A CA 1.754 53.849 52.037 0.096 0.000 0.644 1486 A CB -1.334 17.708 19.000 0.070 0.000 0.805 1486 A HN 0.494 nan 8.150 nan 0.000 0.449 1487 G N -1.830 107.014 108.800 0.074 0.000 2.426 1487 G HA2 -0.086 3.874 3.960 0.000 0.000 0.214 1487 G HA3 -0.086 3.874 3.960 0.000 0.000 0.214 1487 G C 1.463 176.389 174.900 0.043 0.000 1.156 1487 G CA 0.701 45.819 45.100 0.030 0.000 0.802 1487 G HN 0.522 nan 8.290 nan 0.000 0.534 1488 F N 1.154 121.031 119.950 -0.122 0.000 2.069 1488 F HA -0.206 4.322 4.527 0.000 0.000 0.298 1488 F C 2.713 178.434 175.800 -0.132 0.000 1.113 1488 F CA 1.152 59.051 58.000 -0.168 0.000 1.214 1488 F CB 0.005 38.906 39.000 -0.164 0.000 0.978 1488 F HN 0.018 nan 8.300 nan 0.000 0.474 1489 V N 0.890 120.887 119.914 0.139 0.000 2.231 1489 V HA -0.395 3.725 4.120 0.000 0.000 0.248 1489 V C 1.995 178.098 176.094 0.015 0.000 1.054 1489 V CA 2.360 64.657 62.300 -0.005 0.000 1.015 1489 V CB -0.776 31.029 31.823 -0.030 0.000 0.638 1489 V HN 0.392 nan 8.190 nan 0.000 0.444 1490 D N -0.205 120.202 120.400 0.012 0.000 2.158 1490 D HA -0.176 4.464 4.640 0.000 0.000 0.197 1490 D C 2.149 178.426 176.300 -0.038 0.000 0.995 1490 D CA 1.359 55.350 54.000 -0.014 0.000 0.846 1490 D CB -0.207 40.583 40.800 -0.017 0.000 0.941 1490 D HN 0.366 nan 8.370 nan 0.000 0.456 1491 L N 0.741 121.924 121.223 -0.066 0.000 2.083 1491 L HA -0.159 4.181 4.340 0.000 0.000 0.209 1491 L C 2.646 179.488 176.870 -0.048 0.000 1.083 1491 L CA 1.598 56.357 54.840 -0.135 0.000 0.752 1491 L CB -0.681 41.214 42.059 -0.274 0.000 0.899 1491 L HN 0.167 nan 8.230 nan 0.000 0.433 1492 T N -4.866 109.700 114.554 0.021 0.000 3.035 1492 T HA -0.098 4.252 4.350 0.000 0.000 0.268 1492 T C 1.632 176.327 174.700 -0.009 0.000 1.109 1492 T CA 1.202 63.314 62.100 0.019 0.000 1.119 1492 T CB -0.412 68.471 68.868 0.026 0.000 0.900 1492 T HN 0.468 nan 8.240 nan 0.000 0.503 1493 T N -0.756 113.788 114.554 -0.016 0.000 3.039 1493 T HA 0.218 4.568 4.350 0.000 0.000 0.250 1493 T C 1.745 176.437 174.700 -0.014 0.000 1.052 1493 T CA 0.158 62.248 62.100 -0.017 0.000 1.125 1493 T CB -0.129 68.728 68.868 -0.017 0.000 0.908 1493 T HN 0.443 nan 8.240 nan 0.000 0.473 1494 E N 0.641 120.831 120.200 -0.017 0.000 2.072 1494 E HA 0.019 4.369 4.350 0.000 0.000 0.191 1494 E C 0.820 177.417 176.600 -0.005 0.000 0.985 1494 E CA 0.639 57.033 56.400 -0.011 0.000 0.801 1494 E CB -0.213 29.477 29.700 -0.017 0.000 0.750 1494 E HN 0.483 nan 8.360 nan 0.000 0.452 1495 C N 1.457 120.751 119.300 -0.010 0.000 2.553 1495 C HA 0.058 4.518 4.460 0.000 0.000 0.345 1495 C C 1.437 176.424 174.990 -0.006 0.000 1.369 1495 C CA -0.672 58.344 59.018 -0.003 0.000 2.447 1495 C CB 0.335 28.070 27.740 -0.008 0.000 2.358 1495 C HN 0.410 nan 8.230 nan 0.000 0.676 1496 D N -0.565 119.832 120.400 -0.005 0.000 2.355 1496 D HA 0.123 4.763 4.640 0.000 0.000 0.206 1496 D C 0.255 176.546 176.300 -0.016 0.000 1.010 1496 D CA 0.978 54.973 54.000 -0.008 0.000 0.875 1496 D CB 0.204 41.003 40.800 -0.002 0.000 0.966 1496 D HN 0.558 nan 8.370 nan 0.000 0.512 1497 T N -0.245 114.294 114.554 -0.025 0.000 2.889 1497 T HA 0.425 4.775 4.350 0.000 0.000 0.315 1497 T C -0.926 173.744 174.700 -0.051 0.000 1.291 1497 T CA -0.611 61.466 62.100 -0.037 0.000 1.028 1497 T CB 2.925 71.768 68.868 -0.042 0.000 1.235 1497 T HN -0.356 nan 8.240 nan 0.000 0.491 1498 V N 2.312 122.200 119.914 -0.043 0.000 2.448 1498 V HA 0.585 4.705 4.120 0.000 0.000 0.295 1498 V C -0.308 175.756 176.094 -0.050 0.000 1.025 1498 V CA -0.692 61.590 62.300 -0.030 0.000 0.859 1498 V CB 1.559 33.391 31.823 0.015 0.000 0.988 1498 V HN 0.839 nan 8.190 nan 0.000 0.431 1499 Q N 3.174 122.932 119.800 -0.071 0.000 2.339 1499 Q HA 0.718 5.058 4.340 0.000 0.000 0.268 1499 Q C -0.492 175.507 176.000 -0.001 0.000 1.027 1499 Q CA -0.562 55.181 55.803 -0.100 0.000 0.759 1499 Q CB 1.721 30.359 28.738 -0.167 0.000 1.244 1499 Q HN 0.940 nan 8.270 nan 0.000 0.464 1500 A N 3.989 126.791 122.820 -0.031 0.000 2.320 1500 A HA 0.380 4.700 4.320 0.000 0.000 0.287 1500 A C -1.484 176.084 177.584 -0.027 0.000 1.181 1500 A CA -0.355 51.733 52.037 0.085 0.000 0.831 1500 A CB 0.185 19.248 19.000 0.105 0.000 1.102 1500 A HN 0.783 nan 8.150 nan 0.000 0.513 1501 W N 3.731 125.104 121.300 0.121 0.000 2.288 1501 W HA 0.513 5.173 4.660 0.000 0.000 0.325 1501 W C -0.508 176.046 176.519 0.057 0.000 1.019 1501 W CA -0.343 57.053 57.345 0.085 0.000 1.403 1501 W CB 0.808 30.325 29.460 0.094 0.000 1.226 1501 W HN 0.382 nan 8.180 nan 0.000 0.391 1502 L N 0.000 121.329 121.223 0.177 0.000 2.949 1502 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1502 L CA 0.000 54.906 54.840 0.110 0.000 0.813 1502 L CB 0.000 42.093 42.059 0.057 0.000 0.961 1502 L HN 0.000 nan 8.230 nan 0.000 0.502