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 1kgy_1_G DATA FIRST_RESID 1431 DATA SEQUENCE IVLEPIYWNS SNSKFLPGGG LVLYPQIGDK LDIIcPKVDS KTVGQYEYYK DATA SEQUENCE VYMVDKDQAD RcTIKKENTP LLNcARPDQD VKFTIKFQEF SPNLWGLEFQ DATA SEQUENCE KNKDYYIIST SNGSLEGLDN QEGGVcQTRA MKILMKVG 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1431 I C 0.000 176.128 176.117 0.018 0.000 1.063 1431 I CA 0.000 61.306 61.300 0.010 0.000 1.566 1431 I CB 0.000 38.004 38.000 0.007 0.000 1.214 1432 V N 5.477 125.400 119.914 0.015 0.000 2.479 1432 V HA 0.498 4.618 4.120 -0.000 0.000 0.281 1432 V C 0.038 176.148 176.094 0.027 0.000 1.031 1432 V CA -0.217 62.096 62.300 0.020 0.000 1.038 1432 V CB 0.233 32.063 31.823 0.012 0.000 0.981 1432 V HN 0.604 nan 8.190 nan 0.000 0.478 1433 L N 2.922 124.169 121.223 0.040 0.000 2.421 1433 L HA 0.463 4.803 4.340 -0.000 0.000 0.263 1433 L C 0.903 177.796 176.870 0.039 0.000 1.122 1433 L CA -0.500 54.363 54.840 0.038 0.000 0.804 1433 L CB 0.773 42.862 42.059 0.050 0.000 1.150 1433 L HN 0.762 nan 8.230 nan 0.000 0.457 1434 E N 1.732 121.952 120.200 0.033 0.000 2.529 1434 E HA 0.011 4.361 4.350 -0.000 0.000 0.259 1434 E C -2.206 174.427 176.600 0.055 0.000 0.966 1434 E CA -1.206 55.219 56.400 0.042 0.000 0.937 1434 E CB 0.633 30.349 29.700 0.028 0.000 0.923 1434 E HN 0.252 nan 8.360 nan 0.000 0.468 1435 P HA 0.101 nan 4.420 nan 0.000 0.272 1435 P C -0.677 176.677 177.300 0.091 0.000 1.240 1435 P CA 0.089 63.227 63.100 0.064 0.000 0.791 1435 P CB 0.537 32.267 31.700 0.049 0.000 0.978 1436 I N 1.710 122.313 120.570 0.055 0.000 2.405 1436 I HA 0.211 4.381 4.170 -0.000 0.000 0.280 1436 I C -0.512 175.679 176.117 0.123 0.000 1.027 1436 I CA -0.703 60.646 61.300 0.082 0.000 1.161 1436 I CB 0.431 38.478 38.000 0.079 0.000 1.300 1436 I HN 0.275 nan 8.210 nan 0.000 0.463 1437 Y N 5.337 125.684 120.300 0.078 0.000 2.480 1437 Y HA -0.016 4.534 4.550 -0.000 0.000 0.341 1437 Y C 0.315 176.349 175.900 0.224 0.000 1.031 1437 Y CA 0.059 58.244 58.100 0.142 0.000 1.295 1437 Y CB 0.548 39.060 38.460 0.087 0.000 1.162 1437 Y HN 0.549 nan 8.280 nan 0.000 0.523 1438 W N 7.215 128.621 121.300 0.177 0.000 2.290 1438 W HA 0.170 4.830 4.660 -0.000 0.000 0.408 1438 W C -0.922 175.665 176.519 0.113 0.000 0.966 1438 W CA -0.063 57.369 57.345 0.145 0.000 1.579 1438 W CB 0.078 29.538 29.460 -0.000 0.000 1.662 1438 W HN 0.649 nan 8.180 nan 0.000 0.341 1439 N N 0.809 119.547 118.700 0.064 0.000 2.329 1439 N HA 0.111 4.851 4.740 -0.000 0.000 0.282 1439 N C 0.798 176.305 175.510 -0.006 0.000 1.198 1439 N CA 0.051 53.166 53.050 0.109 0.000 0.790 1439 N CB 1.557 40.150 38.487 0.176 0.000 1.579 1439 N HN 0.019 nan 8.380 nan 0.000 0.475 1440 S N 0.170 115.896 115.700 0.043 0.000 2.419 1440 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 1440 S C 0.923 175.531 174.600 0.013 0.000 1.016 1440 S CA 1.320 59.515 58.200 -0.008 0.000 0.974 1440 S CB -0.546 62.680 63.200 0.044 0.000 0.786 1440 S HN 0.589 nan 8.310 nan 0.000 0.492 1441 S N 0.953 116.676 115.700 0.038 0.000 2.526 1441 S HA 0.310 4.780 4.470 -0.000 0.000 0.247 1441 S C 1.024 175.648 174.600 0.040 0.000 1.076 1441 S CA -0.503 57.717 58.200 0.033 0.000 1.105 1441 S CB -0.244 62.968 63.200 0.020 0.000 0.793 1441 S HN 0.482 nan 8.310 nan 0.000 0.458 1442 N N 3.008 121.759 118.700 0.085 0.000 2.207 1442 N HA -0.164 4.576 4.740 -0.000 0.000 0.182 1442 N C 1.312 176.828 175.510 0.010 0.000 1.020 1442 N CA 1.794 54.883 53.050 0.065 0.000 0.858 1442 N CB -0.249 38.317 38.487 0.131 0.000 0.991 1442 N HN 0.737 nan 8.380 nan 0.000 0.427 1443 S N -1.089 114.648 115.700 0.061 0.000 2.829 1443 S HA -0.270 4.200 4.470 -0.000 0.000 0.267 1443 S C 0.931 175.508 174.600 -0.037 0.000 1.293 1443 S CA 1.752 59.967 58.200 0.023 0.000 1.375 1443 S CB -2.095 61.104 63.200 -0.001 0.000 1.700 1443 S HN 0.557 nan 8.310 nan 0.000 0.668 1444 K N 0.252 120.557 120.400 -0.157 0.000 2.459 1444 K HA 0.324 4.644 4.320 -0.000 0.000 0.193 1444 K C -0.284 176.135 176.600 -0.302 0.000 1.030 1444 K CA 0.487 56.627 56.287 -0.246 0.000 1.026 1444 K CB -0.073 32.229 32.500 -0.330 0.000 0.809 1444 K HN 0.568 nan 8.250 nan 0.000 0.504 1445 F N 1.885 121.780 119.950 -0.091 0.000 2.451 1445 F HA 0.187 4.714 4.527 -0.000 0.000 0.356 1445 F C 0.177 175.932 175.800 -0.076 0.000 1.178 1445 F CA -0.782 57.152 58.000 -0.110 0.000 1.210 1445 F CB -0.091 38.799 39.000 -0.183 0.000 1.504 1445 F HN -0.174 nan 8.300 nan 0.000 0.598 1446 L N 4.866 126.138 121.223 0.081 0.000 2.499 1446 L HA 0.121 4.461 4.340 -0.000 0.000 0.273 1446 L C -1.925 174.976 176.870 0.052 0.000 1.195 1446 L CA -1.781 53.088 54.840 0.048 0.000 0.882 1446 L CB 0.089 42.161 42.059 0.022 0.000 1.133 1446 L HN 0.235 nan 8.230 nan 0.000 0.483 1447 P HA -0.077 nan 4.420 nan 0.000 0.264 1447 P C 0.820 178.134 177.300 0.024 0.000 1.179 1447 P CA 0.918 64.033 63.100 0.024 0.000 0.763 1447 P CB 0.538 32.248 31.700 0.016 0.000 0.806 1448 G N 2.322 111.134 108.800 0.020 0.000 2.216 1448 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.269 1448 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.269 1448 G C 0.957 175.875 174.900 0.031 0.000 0.981 1448 G CA 0.714 45.827 45.100 0.022 0.000 0.658 1448 G HN 0.812 nan 8.290 nan 0.000 0.539 1449 G N -1.925 106.898 108.800 0.039 0.000 2.597 1449 G HA2 0.572 4.532 3.960 -0.000 0.000 0.196 1449 G HA3 0.572 4.532 3.960 -0.000 0.000 0.196 1449 G C 1.443 176.382 174.900 0.066 0.000 1.176 1449 G CA 1.645 46.773 45.100 0.046 0.000 0.747 1449 G HN 2.023 nan 8.290 nan 0.000 0.821 1450 G N -0.218 108.636 108.800 0.089 0.000 2.498 1450 G HA2 0.124 4.084 3.960 -0.000 0.000 0.251 1450 G HA3 0.124 4.084 3.960 -0.000 0.000 0.251 1450 G C -0.668 174.313 174.900 0.134 0.000 1.170 1450 G CA 0.205 45.405 45.100 0.165 0.000 0.944 1450 G HN 1.375 nan 8.290 nan 0.000 0.567 1451 L N -0.347 120.942 121.223 0.110 0.000 2.431 1451 L HA 0.825 5.165 4.340 -0.000 0.000 0.266 1451 L C -0.297 176.536 176.870 -0.062 0.000 0.978 1451 L CA -0.911 53.913 54.840 -0.026 0.000 0.822 1451 L CB 2.176 44.142 42.059 -0.156 0.000 1.310 1451 L HN 0.993 nan 8.230 nan 0.000 0.409 1452 V N 5.998 125.838 119.914 -0.123 0.000 2.628 1452 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 1452 V C 0.436 176.360 176.094 -0.283 0.000 1.045 1452 V CA -0.373 61.779 62.300 -0.248 0.000 0.905 1452 V CB 1.673 33.321 31.823 -0.292 0.000 0.997 1452 V HN 0.895 nan 8.190 nan 0.000 0.436 1453 L N 1.986 122.974 121.223 -0.393 0.000 2.641 1453 L HA 0.354 4.694 4.340 -0.000 0.000 0.207 1453 L C 0.071 176.820 176.870 -0.201 0.000 1.049 1453 L CA 0.072 54.759 54.840 -0.255 0.000 0.866 1453 L CB 0.291 42.241 42.059 -0.181 0.000 1.264 1453 L HN 0.752 nan 8.230 nan 0.000 0.483 1454 Y N -0.366 119.844 120.300 -0.151 0.000 3.661 1454 Y HA -0.139 4.411 4.550 -0.000 0.000 0.224 1454 Y C -2.037 173.718 175.900 -0.241 0.000 1.342 1454 Y CA -0.880 57.125 58.100 -0.159 0.000 1.723 1454 Y CB -2.049 36.348 38.460 -0.106 0.000 1.546 1454 Y HN 0.212 nan 8.280 nan 0.000 0.631 1455 P HA 0.072 nan 4.420 nan 0.000 0.271 1455 P C -0.207 176.813 177.300 -0.467 0.000 1.216 1455 P CA 0.121 62.878 63.100 -0.571 0.000 0.771 1455 P CB 1.625 32.477 31.700 -1.413 0.000 0.864 1456 Q N 2.413 122.047 119.800 -0.277 0.000 2.235 1456 Q HA 0.380 4.720 4.340 -0.000 0.000 0.256 1456 Q C -0.272 175.665 176.000 -0.105 0.000 0.951 1456 Q CA -0.759 54.952 55.803 -0.153 0.000 0.890 1456 Q CB 0.651 29.344 28.738 -0.074 0.000 1.279 1456 Q HN 0.367 nan 8.270 nan 0.000 0.444 1457 I N 3.385 123.921 120.570 -0.057 0.000 2.742 1457 I HA 0.110 4.280 4.170 -0.000 0.000 0.287 1457 I C 1.148 177.259 176.117 -0.010 0.000 1.186 1457 I CA 1.636 62.929 61.300 -0.012 0.000 1.417 1457 I CB -0.126 37.862 38.000 -0.019 0.000 1.377 1457 I HN 1.007 nan 8.210 nan 0.000 0.556 1458 G N 4.087 112.892 108.800 0.009 0.000 2.336 1458 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.194 1458 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.194 1458 G C -0.023 174.892 174.900 0.025 0.000 0.999 1458 G CA -0.590 44.510 45.100 0.000 0.000 0.669 1458 G HN 0.526 nan 8.290 nan 0.000 0.482 1459 D N 1.126 121.568 120.400 0.070 0.000 2.354 1459 D HA 0.646 5.286 4.640 -0.000 0.000 0.247 1459 D C 0.458 176.857 176.300 0.165 0.000 1.138 1459 D CA 0.267 54.332 54.000 0.109 0.000 0.958 1459 D CB 0.998 41.852 40.800 0.090 0.000 1.144 1459 D HN 0.364 nan 8.370 nan 0.000 0.458 1460 K N 0.207 120.669 120.400 0.102 0.000 2.385 1460 K HA 0.705 5.025 4.320 -0.000 0.000 0.248 1460 K C -1.224 175.413 176.600 0.062 0.000 0.955 1460 K CA -0.960 55.330 56.287 0.005 0.000 0.816 1460 K CB 2.492 34.970 32.500 -0.038 0.000 1.250 1460 K HN 0.144 nan 8.250 nan 0.000 0.434 1461 L N 0.969 122.185 121.223 -0.011 0.000 2.505 1461 L HA 0.435 4.775 4.340 -0.000 0.000 0.259 1461 L C -1.971 174.905 176.870 0.011 0.000 0.952 1461 L CA -0.284 54.591 54.840 0.058 0.000 0.840 1461 L CB 2.341 44.526 42.059 0.209 0.000 1.358 1461 L HN 0.551 nan 8.230 nan 0.000 0.409 1462 D N 3.736 124.147 120.400 0.019 0.000 2.248 1462 D HA 0.674 5.314 4.640 -0.000 0.000 0.246 1462 D C -0.807 175.499 176.300 0.010 0.000 1.027 1462 D CA 0.255 54.254 54.000 -0.002 0.000 0.853 1462 D CB 2.030 42.803 40.800 -0.044 0.000 1.243 1462 D HN 0.448 nan 8.370 nan 0.000 0.462 1463 I N 2.888 123.477 120.570 0.031 0.000 2.436 1463 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 1463 I C -0.589 175.517 176.117 -0.019 0.000 1.010 1463 I CA -0.626 60.705 61.300 0.050 0.000 1.098 1463 I CB 1.323 39.378 38.000 0.092 0.000 1.266 1463 I HN 0.138 nan 8.210 nan 0.000 0.434 1464 I N 5.124 125.635 120.570 -0.099 0.000 2.545 1464 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 1464 I C -0.843 175.275 176.117 0.001 0.000 1.040 1464 I CA -0.531 60.669 61.300 -0.166 0.000 1.068 1464 I CB 2.298 39.967 38.000 -0.552 0.000 1.251 1464 I HN 0.485 nan 8.210 nan 0.000 0.424 1465 c N 7.068 125.718 118.600 0.084 0.000 2.239 1465 c HA 0.392 4.962 4.570 -0.000 0.000 0.323 1465 c C -2.027 172.186 174.090 0.205 0.000 1.205 1465 c CA -1.339 55.105 56.329 0.191 0.000 1.584 1465 c CB 0.308 42.931 42.510 0.188 0.000 2.201 1465 c HN 0.454 nan 8.230 nan 0.000 0.475 1466 P HA 0.135 nan 4.420 nan 0.000 0.271 1466 P C -0.379 177.112 177.300 0.318 0.000 1.216 1466 P CA 0.028 63.304 63.100 0.293 0.000 0.776 1466 P CB 0.830 32.744 31.700 0.356 0.000 0.881 1467 K N 1.627 122.180 120.400 0.256 0.000 2.132 1467 K HA 0.357 4.677 4.320 -0.000 0.000 0.240 1467 K C -0.066 176.672 176.600 0.230 0.000 1.036 1467 K CA -0.891 55.525 56.287 0.215 0.000 0.888 1467 K CB 0.097 32.643 32.500 0.076 0.000 1.071 1467 K HN 0.199 nan 8.250 nan 0.000 0.502 1468 V N 0.739 120.747 119.914 0.157 0.000 2.834 1468 V HA 0.340 4.460 4.120 -0.000 0.000 0.313 1468 V C -1.399 174.733 176.094 0.064 0.000 1.060 1468 V CA -0.331 62.055 62.300 0.143 0.000 0.989 1468 V CB 1.454 33.358 31.823 0.136 0.000 1.041 1468 V HN 1.101 nan 8.190 nan 0.000 0.459 1469 D N 2.439 122.874 120.400 0.058 0.000 2.837 1469 D HA 0.214 4.854 4.640 -0.000 0.000 0.220 1469 D C 0.187 176.506 176.300 0.032 0.000 1.236 1469 D CA -0.390 53.631 54.000 0.036 0.000 0.838 1469 D CB 1.657 42.479 40.800 0.036 0.000 1.647 1469 D HN 0.303 nan 8.370 nan 0.000 0.486 1470 S N 0.229 115.943 115.700 0.023 0.000 2.440 1470 S HA -0.115 4.355 4.470 -0.000 0.000 0.240 1470 S C 0.996 175.608 174.600 0.020 0.000 1.014 1470 S CA 0.791 59.004 58.200 0.021 0.000 0.980 1470 S CB -0.190 63.019 63.200 0.015 0.000 0.775 1470 S HN 0.340 nan 8.310 nan 0.000 0.499 1471 K N 1.993 122.405 120.400 0.019 0.000 2.230 1471 K HA 0.057 4.377 4.320 -0.000 0.000 0.253 1471 K C 0.900 177.510 176.600 0.018 0.000 1.008 1471 K CA 0.492 56.788 56.287 0.016 0.000 0.910 1471 K CB -0.389 32.120 32.500 0.014 0.000 0.994 1471 K HN 0.454 nan 8.250 nan 0.000 0.495 1472 T N -2.561 112.001 114.554 0.012 0.000 3.397 1472 T HA -0.158 4.192 4.350 -0.000 0.000 0.401 1472 T C 0.399 175.110 174.700 0.018 0.000 0.769 1472 T CA 0.200 62.307 62.100 0.011 0.000 1.981 1472 T CB -2.257 66.614 68.868 0.006 0.000 1.714 1472 T HN 0.304 nan 8.240 nan 0.000 0.632 1473 V N 0.535 120.461 119.914 0.020 0.000 2.877 1473 V HA 0.296 4.416 4.120 -0.000 0.000 0.294 1473 V C 1.687 177.797 176.094 0.027 0.000 1.280 1473 V CA 1.290 63.605 62.300 0.025 0.000 1.372 1473 V CB -0.011 31.824 31.823 0.021 0.000 0.867 1473 V HN 1.270 nan 8.190 nan 0.000 0.513 1474 G N 2.560 111.381 108.800 0.035 0.000 4.446 1474 G HA2 0.275 4.235 3.960 -0.000 0.000 0.205 1474 G HA3 0.275 4.235 3.960 -0.000 0.000 0.205 1474 G C -0.192 174.733 174.900 0.041 0.000 0.820 1474 G CA 0.206 45.326 45.100 0.033 0.000 0.792 1474 G HN 0.795 nan 8.290 nan 0.000 0.525 1475 Q N -1.475 118.358 119.800 0.056 0.000 3.245 1475 Q HA -0.242 4.098 4.340 -0.000 0.000 0.024 1475 Q C -0.796 175.255 176.000 0.085 0.000 1.716 1475 Q CA 0.344 56.193 55.803 0.077 0.000 0.236 1475 Q CB -0.366 28.413 28.738 0.068 0.000 0.624 1475 Q HN 0.541 nan 8.270 nan 0.000 0.322 1476 Y N 1.295 121.569 120.300 -0.043 0.000 2.309 1476 Y HA 0.220 4.770 4.550 0.000 0.000 0.327 1476 Y C 0.097 175.895 175.900 -0.169 0.000 1.172 1476 Y CA 0.001 58.022 58.100 -0.132 0.000 1.280 1476 Y CB 0.942 39.247 38.460 -0.259 0.000 1.234 1476 Y HN 0.408 nan 8.280 nan 0.000 0.512 1477 E N 5.317 125.024 120.200 -0.821 0.000 2.109 1477 E HA 0.166 4.516 4.350 -0.000 0.000 0.278 1477 E C -1.552 174.469 176.600 -0.964 0.000 0.954 1477 E CA -0.510 55.487 56.400 -0.671 0.000 0.779 1477 E CB 0.756 30.244 29.700 -0.353 0.000 1.093 1477 E HN 0.543 nan 8.360 nan 0.000 0.401 1478 Y N 2.210 122.143 120.300 -0.611 0.000 2.299 1478 Y HA 0.361 4.911 4.550 -0.000 0.000 0.326 1478 Y C -0.296 175.286 175.900 -0.531 0.000 1.164 1478 Y CA -0.004 57.888 58.100 -0.347 0.000 1.234 1478 Y CB 0.709 39.119 38.460 -0.083 0.000 1.219 1478 Y HN 0.459 nan 8.280 nan 0.000 0.497 1479 Y N 0.229 120.633 120.300 0.172 0.000 2.656 1479 Y HA 0.449 4.999 4.550 -0.000 0.000 0.334 1479 Y C -0.910 175.015 175.900 0.042 0.000 1.179 1479 Y CA -1.530 56.644 58.100 0.124 0.000 1.050 1479 Y CB 2.141 40.688 38.460 0.146 0.000 1.308 1479 Y HN 0.290 nan 8.280 nan 0.000 0.456 1480 K N 1.344 121.864 120.400 0.201 0.000 2.613 1480 K HA 0.643 4.963 4.320 -0.000 0.000 0.248 1480 K C -2.158 174.360 176.600 -0.136 0.000 0.959 1480 K CA -0.363 55.919 56.287 -0.007 0.000 0.855 1480 K CB 1.548 34.129 32.500 0.135 0.000 1.143 1480 K HN 0.414 nan 8.250 nan 0.000 0.437 1481 V N 5.576 125.228 119.914 -0.437 0.000 2.394 1481 V HA 0.507 4.627 4.120 -0.000 0.000 0.282 1481 V C -0.808 174.956 176.094 -0.550 0.000 1.031 1481 V CA -0.579 61.396 62.300 -0.541 0.000 0.881 1481 V CB 0.605 31.895 31.823 -0.889 0.000 0.982 1481 V HN 0.613 nan 8.190 nan 0.000 0.451 1482 Y N 2.905 123.073 120.300 -0.219 0.000 2.598 1482 Y HA 0.644 5.194 4.550 -0.000 0.000 0.340 1482 Y C 0.139 175.970 175.900 -0.116 0.000 1.038 1482 Y CA -1.015 56.995 58.100 -0.149 0.000 1.100 1482 Y CB 2.038 40.448 38.460 -0.084 0.000 1.281 1482 Y HN 0.503 nan 8.280 nan 0.000 0.488 1483 M N 3.428 123.076 119.600 0.079 0.000 2.268 1483 M HA 0.686 5.166 4.480 -0.000 0.000 0.344 1483 M C -1.189 175.177 176.300 0.110 0.000 1.106 1483 M CA -0.635 54.713 55.300 0.079 0.000 1.010 1483 M CB 0.784 33.401 32.600 0.028 0.000 1.649 1483 M HN 0.649 nan 8.290 nan 0.000 0.443 1484 V N 1.027 121.021 119.914 0.133 0.000 3.087 1484 V HA 0.742 4.862 4.120 -0.000 0.000 0.311 1484 V C -1.337 174.798 176.094 0.068 0.000 1.333 1484 V CA -0.882 61.460 62.300 0.071 0.000 1.054 1484 V CB 1.757 33.595 31.823 0.025 0.000 1.123 1484 V HN 0.879 nan 8.190 nan 0.000 0.473 1485 D N -1.112 119.259 120.400 -0.048 0.000 2.326 1485 D HA 0.336 4.976 4.640 -0.000 0.000 0.251 1485 D C 0.852 176.886 176.300 -0.444 0.000 1.023 1485 D CA -0.351 53.560 54.000 -0.148 0.000 0.966 1485 D CB 1.680 42.405 40.800 -0.125 0.000 1.156 1485 D HN 0.804 nan 8.370 nan 0.000 0.494 1486 K N 0.166 120.101 120.400 -0.774 0.000 2.052 1486 K HA -0.351 3.969 4.320 -0.000 0.000 0.215 1486 K C 1.319 177.584 176.600 -0.559 0.000 1.053 1486 K CA 2.172 57.752 56.287 -1.179 0.000 0.934 1486 K CB -0.226 31.874 32.500 -0.667 0.000 0.717 1486 K HN 0.557 nan 8.250 nan 0.000 0.450 1487 D N 0.302 120.512 120.400 -0.316 0.000 2.092 1487 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 1487 D C 1.843 178.046 176.300 -0.161 0.000 0.994 1487 D CA 1.616 55.503 54.000 -0.189 0.000 0.828 1487 D CB -0.137 40.585 40.800 -0.131 0.000 0.963 1487 D HN 0.405 nan 8.370 nan 0.000 0.450 1488 Q N -0.517 119.188 119.800 -0.158 0.000 2.291 1488 Q HA -0.031 4.309 4.340 -0.000 0.000 0.206 1488 Q C 1.997 177.942 176.000 -0.091 0.000 0.976 1488 Q CA 1.164 56.902 55.803 -0.109 0.000 0.875 1488 Q CB -0.022 28.660 28.738 -0.093 0.000 0.927 1488 Q HN 0.345 nan 8.270 nan 0.000 0.450 1489 A N 1.111 123.844 122.820 -0.144 0.000 1.903 1489 A HA -0.135 4.185 4.320 -0.000 0.000 0.213 1489 A C 1.597 179.157 177.584 -0.040 0.000 1.185 1489 A CA 1.086 53.087 52.037 -0.060 0.000 0.628 1489 A CB -0.069 18.889 19.000 -0.070 0.000 0.830 1489 A HN 0.191 nan 8.150 nan 0.000 0.446 1490 D N -0.082 120.261 120.400 -0.094 0.000 2.117 1490 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 1490 D C 1.906 178.186 176.300 -0.034 0.000 0.987 1490 D CA 1.014 54.984 54.000 -0.049 0.000 0.829 1490 D CB -0.279 40.480 40.800 -0.068 0.000 0.961 1490 D HN 0.370 nan 8.370 nan 0.000 0.460 1491 R N -0.388 120.084 120.500 -0.047 0.000 2.299 1491 R HA 0.079 4.419 4.340 -0.000 0.000 0.197 1491 R C 0.392 176.678 176.300 -0.023 0.000 0.971 1491 R CA -0.028 56.051 56.100 -0.035 0.000 1.030 1491 R CB -0.005 30.268 30.300 -0.044 0.000 0.932 1491 R HN 0.046 nan 8.270 nan 0.000 0.477 1492 c N 2.102 120.692 118.600 -0.016 0.000 4.067 1492 c HA -0.121 4.449 4.570 -0.000 0.000 0.305 1492 c C 0.498 174.581 174.090 -0.012 0.000 1.305 1492 c CA 0.920 57.249 56.329 0.001 0.000 2.111 1492 c CB -2.554 39.963 42.510 0.011 0.000 1.339 1492 c HN 0.622 nan 8.230 nan 0.000 0.668 1493 T N -2.595 111.938 114.554 -0.034 0.000 2.912 1493 T HA 0.749 5.099 4.350 -0.000 0.000 0.299 1493 T C 0.425 175.067 174.700 -0.097 0.000 1.052 1493 T CA -0.903 61.162 62.100 -0.058 0.000 0.996 1493 T CB 1.323 70.155 68.868 -0.060 0.000 1.070 1493 T HN 0.044 nan 8.240 nan 0.000 0.465 1494 I N 0.323 120.800 120.570 -0.154 0.000 3.783 1494 I HA 0.178 4.348 4.170 -0.000 0.000 0.310 1494 I C 1.281 177.248 176.117 -0.251 0.000 1.274 1494 I CA 0.050 61.173 61.300 -0.295 0.000 1.294 1494 I CB -0.765 36.926 38.000 -0.515 0.000 1.051 1494 I HN 0.708 nan 8.210 nan 0.000 0.435 1495 K N 2.307 122.611 120.400 -0.160 0.000 2.518 1495 K HA -0.039 4.281 4.320 -0.000 0.000 0.276 1495 K C 0.512 177.047 176.600 -0.108 0.000 0.974 1495 K CA 0.452 56.667 56.287 -0.120 0.000 0.986 1495 K CB 0.507 32.957 32.500 -0.083 0.000 0.901 1495 K HN 0.007 nan 8.250 nan 0.000 0.497 1496 K N 0.182 120.529 120.400 -0.089 0.000 1.979 1496 K HA -0.214 4.106 4.320 -0.000 0.000 0.715 1496 K C -0.260 176.296 176.600 -0.072 0.000 1.991 1496 K CA 1.273 57.518 56.287 -0.070 0.000 1.066 1496 K CB -1.041 31.422 32.500 -0.062 0.000 1.952 1496 K HN 0.982 nan 8.250 nan 0.000 0.444 1497 E N 3.434 123.601 120.200 -0.055 0.000 2.481 1497 E HA 0.183 4.533 4.350 -0.000 0.000 0.263 1497 E C 0.127 176.698 176.600 -0.048 0.000 0.992 1497 E CA 0.310 56.685 56.400 -0.041 0.000 0.938 1497 E CB 0.254 29.936 29.700 -0.030 0.000 0.933 1497 E HN 0.527 nan 8.360 nan 0.000 0.453 1498 N N 1.682 120.370 118.700 -0.021 0.000 2.598 1498 N HA 0.240 4.980 4.740 -0.000 0.000 0.263 1498 N C -1.470 174.086 175.510 0.077 0.000 1.254 1498 N CA -0.842 52.219 53.050 0.018 0.000 0.863 1498 N CB 1.841 40.300 38.487 -0.047 0.000 1.586 1498 N HN 0.410 nan 8.380 nan 0.000 0.491 1499 T N 1.778 116.399 114.554 0.111 0.000 3.009 1499 T HA 0.427 4.777 4.350 -0.000 0.000 0.346 1499 T C -2.743 171.967 174.700 0.015 0.000 1.092 1499 T CA -0.770 61.355 62.100 0.042 0.000 1.080 1499 T CB 1.339 70.200 68.868 -0.011 0.000 1.037 1499 T HN 0.354 nan 8.240 nan 0.000 0.487 1500 P HA 0.270 nan 4.420 nan 0.000 0.269 1500 P C 0.153 177.264 177.300 -0.316 0.000 1.217 1500 P CA -0.143 62.793 63.100 -0.274 0.000 0.783 1500 P CB 0.903 32.473 31.700 -0.216 0.000 0.898 1501 L N -0.104 120.869 121.223 -0.417 0.000 2.658 1501 L HA 0.254 4.594 4.340 -0.000 0.000 0.222 1501 L C -0.421 176.361 176.870 -0.147 0.000 1.033 1501 L CA 0.216 54.801 54.840 -0.425 0.000 0.949 1501 L CB 0.171 41.845 42.059 -0.642 0.000 1.698 1501 L HN 0.186 nan 8.230 nan 0.000 0.498 1502 L N 0.479 121.547 121.223 -0.258 0.000 2.409 1502 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 1502 L C -0.567 176.203 176.870 -0.167 0.000 0.980 1502 L CA -0.097 54.652 54.840 -0.152 0.000 0.826 1502 L CB 1.409 43.368 42.059 -0.167 0.000 1.268 1502 L HN -0.080 nan 8.230 nan 0.000 0.407 1503 N N 1.686 120.345 118.700 -0.070 0.000 3.091 1503 N HA 0.185 4.925 4.740 -0.000 0.000 0.255 1503 N C -0.994 174.552 175.510 0.060 0.000 1.204 1503 N CA -0.353 52.682 53.050 -0.025 0.000 0.990 1503 N CB 0.283 38.761 38.487 -0.015 0.000 1.260 1503 N HN 0.580 nan 8.380 nan 0.000 0.502 1504 c N 2.486 121.143 118.600 0.095 0.000 2.423 1504 c HA 0.554 5.124 4.570 -0.000 0.000 0.378 1504 c C 1.191 175.463 174.090 0.304 0.000 1.068 1504 c CA -0.532 55.912 56.329 0.191 0.000 1.371 1504 c CB -1.932 40.689 42.510 0.184 0.000 1.856 1504 c HN 0.700 nan 8.230 nan 0.000 0.523 1505 A N 3.141 126.138 122.820 0.294 0.000 2.579 1505 A HA 0.351 4.671 4.320 -0.000 0.000 0.254 1505 A C 0.262 177.924 177.584 0.130 0.000 0.873 1505 A CA -0.378 51.890 52.037 0.386 0.000 1.106 1505 A CB 0.126 19.354 19.000 0.379 0.000 1.222 1505 A HN 0.755 nan 8.150 nan 0.000 0.470 1506 R N 0.565 121.042 120.500 -0.038 0.000 2.402 1506 R HA 0.287 4.627 4.340 -0.000 0.000 0.290 1506 R C -2.331 173.625 176.300 -0.572 0.000 1.321 1506 R CA -1.719 54.264 56.100 -0.195 0.000 1.283 1506 R CB 1.115 31.377 30.300 -0.063 0.000 1.111 1506 R HN 0.097 nan 8.270 nan 0.000 0.578 1507 P HA -0.213 nan 4.420 nan 0.000 0.216 1507 P C 0.189 177.182 177.300 -0.512 0.000 1.154 1507 P CA 1.295 63.678 63.100 -1.196 0.000 0.865 1507 P CB 0.286 31.571 31.700 -0.692 0.000 0.789 1508 D N -1.156 119.075 120.400 -0.280 0.000 2.324 1508 D HA 0.035 4.675 4.640 -0.000 0.000 0.235 1508 D C 0.521 176.772 176.300 -0.080 0.000 1.095 1508 D CA 0.700 54.620 54.000 -0.133 0.000 0.871 1508 D CB 0.054 40.801 40.800 -0.088 0.000 0.906 1508 D HN 0.397 nan 8.370 nan 0.000 0.522 1509 Q N 0.224 119.971 119.800 -0.089 0.000 2.345 1509 Q HA 0.243 4.583 4.340 -0.000 0.000 0.275 1509 Q C -1.353 174.676 176.000 0.048 0.000 1.063 1509 Q CA -0.847 54.946 55.803 -0.015 0.000 0.819 1509 Q CB 2.254 30.980 28.738 -0.020 0.000 1.356 1509 Q HN -0.156 nan 8.270 nan 0.000 0.418 1510 D N 1.291 121.728 120.400 0.061 0.000 2.351 1510 D HA 0.250 4.890 4.640 -0.000 0.000 0.251 1510 D C -0.885 175.448 176.300 0.054 0.000 1.137 1510 D CA 0.050 54.101 54.000 0.084 0.000 0.879 1510 D CB 1.416 42.257 40.800 0.069 0.000 1.181 1510 D HN 0.065 nan 8.370 nan 0.000 0.448 1511 V N 3.861 123.816 119.914 0.068 0.000 2.417 1511 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 1511 V C 0.239 176.344 176.094 0.018 0.000 1.024 1511 V CA -0.536 61.791 62.300 0.045 0.000 0.861 1511 V CB 1.354 33.219 31.823 0.071 0.000 0.985 1511 V HN 0.362 nan 8.190 nan 0.000 0.436 1512 K N 4.058 124.456 120.400 -0.003 0.000 2.400 1512 K HA 0.668 4.988 4.320 -0.000 0.000 0.246 1512 K C -1.533 175.072 176.600 0.008 0.000 0.995 1512 K CA -0.706 55.573 56.287 -0.013 0.000 0.840 1512 K CB 2.927 35.393 32.500 -0.056 0.000 1.293 1512 K HN 0.485 nan 8.250 nan 0.000 0.445 1513 F N 0.816 120.715 119.950 -0.085 0.000 2.579 1513 F HA 0.249 4.776 4.527 0.000 0.000 0.325 1513 F C -0.897 174.847 175.800 -0.094 0.000 1.162 1513 F CA -0.355 57.593 58.000 -0.086 0.000 0.946 1513 F CB 1.879 40.820 39.000 -0.098 0.000 1.211 1513 F HN 0.311 nan 8.300 nan 0.000 0.447 1514 T N 7.546 121.850 114.554 -0.417 0.000 2.811 1514 T HA 0.441 4.791 4.350 -0.000 0.000 0.309 1514 T C 0.327 174.906 174.700 -0.201 0.000 1.005 1514 T CA -0.211 61.757 62.100 -0.220 0.000 0.955 1514 T CB -0.139 68.599 68.868 -0.218 0.000 0.970 1514 T HN 0.343 nan 8.240 nan 0.000 0.496 1515 I N 3.370 123.915 120.570 -0.042 0.000 2.529 1515 I HA 0.276 4.446 4.170 -0.000 0.000 0.284 1515 I C 0.699 176.528 176.117 -0.479 0.000 1.082 1515 I CA -0.412 60.771 61.300 -0.196 0.000 1.406 1515 I CB 0.652 38.356 38.000 -0.493 0.000 1.405 1515 I HN 0.129 nan 8.210 nan 0.000 0.548 1516 K N 7.552 127.683 120.400 -0.449 0.000 2.521 1516 K HA 0.302 4.622 4.320 -0.000 0.000 0.248 1516 K C -0.955 175.365 176.600 -0.467 0.000 0.978 1516 K CA -0.678 55.391 56.287 -0.364 0.000 0.947 1516 K CB 0.506 32.913 32.500 -0.154 0.000 1.165 1516 K HN 0.309 nan 8.250 nan 0.000 0.445 1517 F N 4.779 124.529 119.950 -0.334 0.000 2.677 1517 F HA 0.044 4.571 4.527 0.000 0.000 0.358 1517 F C 1.324 177.000 175.800 -0.207 0.000 1.266 1517 F CA -0.059 57.651 58.000 -0.483 0.000 1.262 1517 F CB -0.039 38.637 39.000 -0.541 0.000 1.684 1517 F HN 0.294 nan 8.300 nan 0.000 0.671 1518 Q N -0.165 119.633 119.800 -0.002 0.000 2.204 1518 Q HA 0.402 4.742 4.340 -0.000 0.000 0.254 1518 Q C 0.183 176.146 176.000 -0.062 0.000 0.981 1518 Q CA -0.855 54.901 55.803 -0.078 0.000 0.897 1518 Q CB 1.474 30.155 28.738 -0.093 0.000 1.273 1518 Q HN 0.486 nan 8.270 nan 0.000 0.464 1519 E N 0.039 120.057 120.200 -0.304 0.000 2.364 1519 E HA 0.109 4.459 4.350 -0.000 0.000 0.196 1519 E C -0.607 175.934 176.600 -0.097 0.000 0.990 1519 E CA 0.237 56.516 56.400 -0.203 0.000 0.886 1519 E CB 0.395 29.953 29.700 -0.238 0.000 0.866 1519 E HN 0.546 nan 8.360 nan 0.000 0.493 1520 F N -0.396 119.598 119.950 0.072 0.000 2.671 1520 F HA 0.463 4.990 4.527 -0.000 0.000 0.332 1520 F C -0.447 175.381 175.800 0.046 0.000 1.189 1520 F CA -1.732 56.300 58.000 0.053 0.000 0.988 1520 F CB 0.996 40.020 39.000 0.040 0.000 1.258 1520 F HN -0.353 nan 8.300 nan 0.000 0.471 1521 S N 3.570 119.411 115.700 0.236 0.000 2.499 1521 S HA 0.456 4.926 4.470 -0.000 0.000 0.275 1521 S C -1.610 173.071 174.600 0.136 0.000 1.257 1521 S CA -0.948 57.349 58.200 0.162 0.000 1.050 1521 S CB 0.938 64.208 63.200 0.117 0.000 0.937 1521 S HN 0.553 nan 8.310 nan 0.000 0.490 1522 P HA 0.062 nan 4.420 nan 0.000 0.229 1522 P C -0.150 177.165 177.300 0.025 0.000 1.160 1522 P CA 0.307 63.444 63.100 0.062 0.000 0.777 1522 P CB 0.087 31.822 31.700 0.059 0.000 0.814 1523 N N 0.999 119.722 118.700 0.038 0.000 2.414 1523 N HA 0.024 4.764 4.740 -0.000 0.000 0.256 1523 N C 1.031 176.552 175.510 0.018 0.000 1.029 1523 N CA -0.145 52.919 53.050 0.023 0.000 0.948 1523 N CB 0.584 39.107 38.487 0.060 0.000 1.102 1523 N HN -0.116 nan 8.380 nan 0.000 0.496 1524 L N 3.555 124.728 121.223 -0.084 0.000 2.127 1524 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 1524 L C -0.107 176.765 176.870 0.003 0.000 1.089 1524 L CA 1.358 56.110 54.840 -0.147 0.000 0.757 1524 L CB -0.177 41.640 42.059 -0.404 0.000 0.899 1524 L HN 0.600 nan 8.230 nan 0.000 0.434 1525 W N 1.291 122.607 121.300 0.028 0.000 1.843 1525 W HA 0.530 5.190 4.660 -0.000 0.000 0.309 1525 W C 0.506 177.051 176.519 0.044 0.000 0.773 1525 W CA -0.592 56.773 57.345 0.033 0.000 2.405 1525 W CB -0.479 28.998 29.460 0.029 0.000 2.324 1525 W HN 0.014 nan 8.180 nan 0.000 0.517 1526 G N 0.226 109.167 108.800 0.235 0.000 3.016 1526 G HA2 0.827 4.787 3.960 -0.000 0.000 0.270 1526 G HA3 0.827 4.787 3.960 -0.000 0.000 0.270 1526 G C -1.380 173.608 174.900 0.145 0.000 1.352 1526 G CA -0.824 44.382 45.100 0.177 0.000 1.060 1526 G HN 0.016 nan 8.290 nan 0.000 0.538 1527 L N -0.169 121.138 121.223 0.139 0.000 2.346 1527 L HA 0.585 4.925 4.340 -0.000 0.000 0.274 1527 L C -0.332 176.571 176.870 0.056 0.000 1.007 1527 L CA -0.639 54.234 54.840 0.056 0.000 0.818 1527 L CB 2.237 44.352 42.059 0.094 0.000 1.284 1527 L HN 0.501 nan 8.230 nan 0.000 0.424 1528 E N 0.775 120.910 120.200 -0.109 0.000 2.312 1528 E HA 0.412 4.762 4.350 -0.000 0.000 0.267 1528 E C -0.736 175.688 176.600 -0.293 0.000 0.894 1528 E CA -0.448 55.941 56.400 -0.017 0.000 0.773 1528 E CB 2.407 32.123 29.700 0.028 0.000 1.241 1528 E HN 0.378 nan 8.360 nan 0.000 0.432 1529 F N 0.351 120.231 119.950 -0.117 0.000 2.549 1529 F HA 0.183 4.710 4.527 -0.000 0.000 0.275 1529 F C -0.229 175.591 175.800 0.032 0.000 0.990 1529 F CA 0.082 57.931 58.000 -0.251 0.000 1.274 1529 F CB 0.521 39.323 39.000 -0.330 0.000 1.064 1529 F HN 0.352 nan 8.300 nan 0.000 0.715 1530 Q N 0.691 120.621 119.800 0.217 0.000 3.120 1530 Q HA -0.150 4.190 4.340 -0.000 0.000 0.070 1530 Q C -0.612 175.512 176.000 0.207 0.000 1.644 1530 Q CA -0.184 55.737 55.803 0.198 0.000 0.291 1530 Q CB -0.366 28.508 28.738 0.227 0.000 0.583 1530 Q HN 0.089 nan 8.270 nan 0.000 0.322 1531 K N 2.439 122.918 120.400 0.131 0.000 2.336 1531 K HA 0.096 4.416 4.320 -0.000 0.000 0.262 1531 K C -0.005 176.666 176.600 0.119 0.000 0.992 1531 K CA 0.469 56.819 56.287 0.105 0.000 0.927 1531 K CB 0.383 32.924 32.500 0.068 0.000 0.956 1531 K HN 0.591 nan 8.250 nan 0.000 0.495 1532 N N 2.179 120.939 118.700 0.100 0.000 2.669 1532 N HA -0.253 4.487 4.740 -0.000 0.000 0.266 1532 N C -1.259 174.317 175.510 0.110 0.000 1.024 1532 N CA 1.139 54.245 53.050 0.093 0.000 0.766 1532 N CB -0.607 37.920 38.487 0.067 0.000 0.898 1532 N HN 0.539 nan 8.380 nan 0.000 0.548 1533 K N 1.027 121.519 120.400 0.153 0.000 2.587 1533 K HA 0.141 4.461 4.320 -0.000 0.000 0.256 1533 K C -1.666 175.002 176.600 0.114 0.000 0.974 1533 K CA -0.688 55.673 56.287 0.122 0.000 0.855 1533 K CB 1.342 33.937 32.500 0.158 0.000 1.292 1533 K HN -0.107 nan 8.250 nan 0.000 0.444 1534 D N 3.336 123.718 120.400 -0.030 0.000 2.390 1534 D HA 0.097 4.737 4.640 -0.000 0.000 0.249 1534 D C -0.625 175.495 176.300 -0.300 0.000 1.144 1534 D CA 0.654 54.591 54.000 -0.104 0.000 0.880 1534 D CB 0.423 41.155 40.800 -0.114 0.000 1.182 1534 D HN 0.297 nan 8.370 nan 0.000 0.451 1535 Y N 0.955 121.201 120.300 -0.089 0.000 2.429 1535 Y HA 0.328 4.878 4.550 0.000 0.000 0.342 1535 Y C -0.337 175.461 175.900 -0.169 0.000 1.004 1535 Y CA -0.849 57.280 58.100 0.048 0.000 1.075 1535 Y CB 1.281 39.907 38.460 0.277 0.000 1.214 1535 Y HN 0.237 nan 8.280 nan 0.000 0.455 1536 Y N 2.831 123.234 120.300 0.172 0.000 2.468 1536 Y HA 0.744 5.294 4.550 -0.000 0.000 0.342 1536 Y C -0.427 175.560 175.900 0.145 0.000 1.021 1536 Y CA -1.276 56.903 58.100 0.132 0.000 1.079 1536 Y CB 1.629 40.126 38.460 0.062 0.000 1.226 1536 Y HN 0.304 nan 8.280 nan 0.000 0.460 1537 I N 4.689 125.425 120.570 0.277 0.000 2.607 1537 I HA 0.582 4.751 4.170 -0.000 0.000 0.290 1537 I C -0.852 175.417 176.117 0.252 0.000 1.129 1537 I CA -0.783 60.636 61.300 0.198 0.000 1.042 1537 I CB 2.131 40.220 38.000 0.147 0.000 1.242 1537 I HN 0.617 nan 8.210 nan 0.000 0.421 1538 I N 1.337 122.018 120.570 0.184 0.000 3.334 1538 I HA 0.772 4.942 4.170 -0.000 0.000 0.316 1538 I C -1.187 175.031 176.117 0.167 0.000 1.251 1538 I CA -0.675 60.785 61.300 0.266 0.000 0.929 1538 I CB 2.398 40.520 38.000 0.205 0.000 1.317 1538 I HN 0.487 nan 8.210 nan 0.000 0.479 1539 S N -0.023 115.841 115.700 0.275 0.000 2.575 1539 S HA 0.553 5.023 4.470 -0.000 0.000 0.278 1539 S C -0.057 174.680 174.600 0.229 0.000 1.139 1539 S CA 0.194 58.540 58.200 0.244 0.000 0.954 1539 S CB 1.568 64.941 63.200 0.288 0.000 1.054 1539 S HN 0.973 nan 8.310 nan 0.000 0.483 1540 T N 0.605 115.277 114.554 0.197 0.000 3.134 1540 T HA 0.343 4.693 4.350 -0.000 0.000 0.260 1540 T C 0.387 175.184 174.700 0.161 0.000 1.027 1540 T CA -0.310 61.872 62.100 0.137 0.000 0.913 1540 T CB -0.086 68.820 68.868 0.064 0.000 1.046 1540 T HN 0.373 nan 8.240 nan 0.000 0.553 1541 S N 2.839 118.689 115.700 0.251 0.000 2.585 1541 S HA 0.198 4.668 4.470 -0.000 0.000 0.273 1541 S C 1.311 176.050 174.600 0.232 0.000 1.339 1541 S CA -0.575 57.770 58.200 0.242 0.000 1.028 1541 S CB 0.569 63.968 63.200 0.331 0.000 0.906 1541 S HN 0.779 nan 8.310 nan 0.000 0.528 1542 N N 0.436 119.208 118.700 0.119 0.000 2.280 1542 N HA 0.207 4.947 4.740 -0.000 0.000 0.192 1542 N C 1.019 176.546 175.510 0.029 0.000 1.109 1542 N CA 0.237 53.340 53.050 0.088 0.000 0.855 1542 N CB 0.311 38.824 38.487 0.043 0.000 0.974 1542 N HN 0.802 nan 8.380 nan 0.000 0.482 1543 G N 0.682 109.415 108.800 -0.112 0.000 2.253 1543 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.209 1543 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.209 1543 G C 0.062 174.871 174.900 -0.151 0.000 0.997 1543 G CA 0.170 45.056 45.100 -0.357 0.000 0.640 1543 G HN 0.643 nan 8.290 nan 0.000 0.496 1544 S N -0.174 115.495 115.700 -0.052 0.000 2.681 1544 S HA 0.754 5.224 4.470 -0.000 0.000 0.299 1544 S C 1.284 175.781 174.600 -0.172 0.000 1.113 1544 S CA -0.141 58.046 58.200 -0.022 0.000 1.013 1544 S CB 2.236 65.415 63.200 -0.034 0.000 1.076 1544 S HN 0.462 nan 8.310 nan 0.000 0.534 1545 L N 0.732 121.667 121.223 -0.480 0.000 2.079 1545 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 1545 L C 2.588 179.283 176.870 -0.291 0.000 1.081 1545 L CA 1.530 55.942 54.840 -0.713 0.000 0.752 1545 L CB -0.418 41.165 42.059 -0.794 0.000 0.896 1545 L HN 0.788 nan 8.230 nan 0.000 0.433 1546 E N -0.086 120.004 120.200 -0.184 0.000 2.007 1546 E HA -0.226 4.124 4.350 -0.000 0.000 0.203 1546 E C 1.717 178.277 176.600 -0.065 0.000 1.020 1546 E CA 1.578 57.919 56.400 -0.098 0.000 0.845 1546 E CB -0.686 28.976 29.700 -0.064 0.000 0.779 1546 E HN 0.514 nan 8.360 nan 0.000 0.466 1547 G N 1.253 110.027 108.800 -0.044 0.000 3.186 1547 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.214 1547 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.214 1547 G C 1.327 176.236 174.900 0.016 0.000 1.222 1547 G CA -0.072 45.023 45.100 -0.007 0.000 0.921 1547 G HN 0.070 nan 8.290 nan 0.000 0.504 1548 L N 0.105 121.324 121.223 -0.007 0.000 2.012 1548 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 1548 L C 1.314 178.236 176.870 0.087 0.000 1.073 1548 L CA 1.831 56.697 54.840 0.044 0.000 0.748 1548 L CB -0.019 42.049 42.059 0.015 0.000 0.891 1548 L HN 0.111 nan 8.230 nan 0.000 0.431 1549 D N -0.390 120.045 120.400 0.058 0.000 2.370 1549 D HA 0.045 4.685 4.640 -0.000 0.000 0.230 1549 D C -0.045 176.285 176.300 0.051 0.000 1.143 1549 D CA -0.085 53.959 54.000 0.072 0.000 0.834 1549 D CB -0.408 40.420 40.800 0.047 0.000 0.944 1549 D HN 0.358 nan 8.370 nan 0.000 0.504 1550 N N 1.366 120.098 118.700 0.053 0.000 2.407 1550 N HA -0.037 4.703 4.740 -0.000 0.000 0.250 1550 N C 1.359 176.880 175.510 0.018 0.000 1.236 1550 N CA 0.304 53.373 53.050 0.033 0.000 0.879 1550 N CB 0.817 39.331 38.487 0.044 0.000 1.088 1550 N HN 0.036 nan 8.380 nan 0.000 0.450 1551 Q N 0.236 120.028 119.800 -0.013 0.000 2.396 1551 Q HA 0.031 4.371 4.340 -0.000 0.000 0.209 1551 Q C -0.214 175.762 176.000 -0.039 0.000 0.906 1551 Q CA 0.644 56.417 55.803 -0.051 0.000 0.927 1551 Q CB 0.313 29.015 28.738 -0.060 0.000 1.069 1551 Q HN 0.684 nan 8.270 nan 0.000 0.523 1552 E N 0.087 120.279 120.200 -0.013 0.000 2.222 1552 E HA 0.508 4.858 4.350 -0.000 0.000 0.267 1552 E C 0.603 177.209 176.600 0.010 0.000 0.884 1552 E CA -0.282 56.113 56.400 -0.007 0.000 0.764 1552 E CB 1.250 30.944 29.700 -0.011 0.000 1.169 1552 E HN 0.093 nan 8.360 nan 0.000 0.413 1553 G N 2.657 111.463 108.800 0.011 0.000 2.627 1553 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.312 1553 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.312 1553 G C 0.705 175.630 174.900 0.041 0.000 1.299 1553 G CA 1.183 46.296 45.100 0.021 0.000 0.989 1553 G HN 1.911 nan 8.290 nan 0.000 0.547 1554 G N -3.177 105.647 108.800 0.041 0.000 2.675 1554 G HA2 0.224 4.184 3.960 -0.000 0.000 0.196 1554 G HA3 0.224 4.184 3.960 -0.000 0.000 0.196 1554 G C 1.099 176.049 174.900 0.083 0.000 0.679 1554 G CA 0.921 46.059 45.100 0.062 0.000 0.886 1554 G HN 2.411 nan 8.290 nan 0.000 0.320 1555 V N 0.942 120.886 119.914 0.051 0.000 0.414 1555 V HA -0.460 3.660 4.120 -0.000 0.000 0.092 1555 V C 2.999 179.063 176.094 -0.050 0.000 2.653 1555 V CA 3.030 65.335 62.300 0.009 0.000 3.769 1555 V CB -2.132 29.758 31.823 0.112 0.000 1.032 1555 V HN 2.163 nan 8.190 nan 0.000 1.086 1556 c N 0.555 119.165 118.600 0.016 0.000 2.429 1556 c HA -0.149 4.421 4.570 -0.000 0.000 0.277 1556 c C 2.669 176.756 174.090 -0.004 0.000 1.262 1556 c CA 2.496 58.834 56.329 0.016 0.000 1.733 1556 c CB -0.746 41.800 42.510 0.059 0.000 2.010 1556 c HN 0.893 nan 8.230 nan 0.000 0.483 1557 Q N -1.727 118.074 119.800 0.002 0.000 2.423 1557 Q HA 0.062 4.402 4.340 -0.000 0.000 0.231 1557 Q C 1.898 177.893 176.000 -0.009 0.000 0.894 1557 Q CA 1.232 57.034 55.803 -0.001 0.000 0.938 1557 Q CB -0.705 28.037 28.738 0.006 0.000 1.079 1557 Q HN 0.394 nan 8.270 nan 0.000 0.552 1558 T N 0.900 115.450 114.554 -0.007 0.000 2.684 1558 T HA -0.091 4.258 4.350 -0.000 0.000 0.267 1558 T C 1.538 176.222 174.700 -0.027 0.000 1.036 1558 T CA 1.637 63.732 62.100 -0.008 0.000 1.148 1558 T CB -0.039 68.833 68.868 0.007 0.000 0.863 1558 T HN 0.251 nan 8.240 nan 0.000 0.436 1559 R N -0.612 119.851 120.500 -0.062 0.000 2.572 1559 R HA 0.487 4.827 4.340 -0.000 0.000 0.370 1559 R C 0.368 176.584 176.300 -0.140 0.000 1.005 1559 R CA 0.541 56.585 56.100 -0.093 0.000 1.146 1559 R CB 0.353 30.585 30.300 -0.113 0.000 1.390 1559 R HN 0.244 nan 8.270 nan 0.000 0.553 1560 A N 1.187 123.936 122.820 -0.118 0.000 2.791 1560 A HA -0.194 4.126 4.320 -0.000 0.000 0.292 1560 A C 0.179 177.616 177.584 -0.244 0.000 1.487 1560 A CA 1.057 53.034 52.037 -0.101 0.000 0.760 1560 A CB -1.918 17.069 19.000 -0.022 0.000 1.031 1560 A HN 0.399 nan 8.150 nan 0.000 0.503 1561 M N 0.472 119.771 119.600 -0.501 0.000 2.974 1561 M HA 0.224 4.704 4.480 -0.000 0.000 0.301 1561 M C 0.457 176.476 176.300 -0.468 0.000 1.409 1561 M CA 0.672 55.266 55.300 -1.177 0.000 1.515 1561 M CB -0.280 31.375 32.600 -1.576 0.000 1.163 1561 M HN 0.521 nan 8.290 nan 0.000 0.520 1562 K N 2.239 122.603 120.400 -0.061 0.000 2.498 1562 K HA 0.750 5.070 4.320 -0.000 0.000 0.254 1562 K C -1.432 175.357 176.600 0.314 0.000 0.933 1562 K CA -0.759 55.662 56.287 0.223 0.000 0.806 1562 K CB 2.277 34.880 32.500 0.171 0.000 1.301 1562 K HN 0.386 nan 8.250 nan 0.000 0.432 1563 I N 3.043 123.819 120.570 0.344 0.000 2.441 1563 I HA 0.347 4.517 4.170 -0.000 0.000 0.295 1563 I C -0.583 175.576 176.117 0.071 0.000 0.994 1563 I CA -1.217 60.221 61.300 0.231 0.000 1.144 1563 I CB 1.784 39.953 38.000 0.281 0.000 1.314 1563 I HN 0.481 nan 8.210 nan 0.000 0.445 1564 L N 6.893 128.080 121.223 -0.059 0.000 2.298 1564 L HA 0.537 4.877 4.340 -0.000 0.000 0.284 1564 L C -0.861 175.857 176.870 -0.253 0.000 1.013 1564 L CA -0.513 54.169 54.840 -0.262 0.000 0.824 1564 L CB 1.121 43.027 42.059 -0.256 0.000 1.221 1564 L HN 0.646 nan 8.230 nan 0.000 0.418 1565 M N 5.754 125.223 119.600 -0.219 0.000 2.047 1565 M HA 0.316 4.796 4.480 -0.000 0.000 0.342 1565 M C -0.546 175.675 176.300 -0.132 0.000 1.058 1565 M CA -0.325 54.885 55.300 -0.151 0.000 0.991 1565 M CB 1.079 33.698 32.600 0.033 0.000 1.474 1565 M HN 0.364 nan 8.290 nan 0.000 0.419 1566 K N 3.113 123.373 120.400 -0.234 0.000 2.229 1566 K HA 0.313 4.633 4.320 -0.000 0.000 0.247 1566 K C -0.620 175.971 176.600 -0.014 0.000 1.117 1566 K CA -0.405 55.822 56.287 -0.099 0.000 1.036 1566 K CB 0.397 32.818 32.500 -0.131 0.000 1.654 1566 K HN 0.434 nan 8.250 nan 0.000 0.405 1567 V N 2.933 122.859 119.914 0.020 0.000 2.420 1567 V HA 0.077 4.197 4.120 -0.000 0.000 0.274 1567 V C 1.067 177.183 176.094 0.036 0.000 1.003 1567 V CA 0.629 62.912 62.300 -0.028 0.000 1.092 1567 V CB -0.922 30.946 31.823 0.075 0.000 1.002 1567 V HN 1.015 nan 8.190 nan 0.000 0.473 1568 G N 0.000 108.806 108.800 0.010 0.000 5.446 1568 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1568 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1568 G CA 0.000 45.117 45.100 0.028 0.000 0.502 1568 G HN 0.000 nan 8.290 nan 0.000 0.925