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 1f51_1_H DATA FIRST_RESID 1403 DATA SEQUENCE NEKILIVDDQ SGIRILLNEV FNKEGYQTFQ AANGLQALDI VTKERPDLVL DATA SEQUENCE LDMKIPGMDG IEILKRMKVI DENIRVIIMT AYGELDMIQE SKELGALTHF DATA SEQUENCE AKPFDIDEIR DAVKKYLPL 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 1403 N HA 0.000 nan 4.740 nan 0.000 0.220 1403 N C 0.000 175.561 175.510 0.086 0.000 1.280 1403 N CA 0.000 53.080 53.050 0.050 0.000 0.885 1403 N CB 0.000 38.504 38.487 0.028 0.000 1.341 1404 E N 1.315 121.595 120.200 0.134 0.000 2.156 1404 E HA 0.454 4.804 4.350 0.000 0.000 0.279 1404 E C -1.078 175.648 176.600 0.210 0.000 0.965 1404 E CA -0.186 56.345 56.400 0.218 0.000 0.789 1404 E CB 1.383 31.349 29.700 0.443 0.000 1.098 1404 E HN 0.508 nan 8.360 nan 0.000 0.397 1405 K N 2.575 123.042 120.400 0.112 0.000 2.207 1405 K HA 0.628 4.948 4.320 0.000 0.000 0.255 1405 K C -0.094 176.500 176.600 -0.010 0.000 0.941 1405 K CA -0.504 55.824 56.287 0.067 0.000 0.825 1405 K CB 1.788 34.392 32.500 0.174 0.000 1.119 1405 K HN 0.333 nan 8.250 nan 0.000 0.430 1406 I N 2.783 123.313 120.570 -0.067 0.000 2.608 1406 I HA 0.303 4.473 4.170 0.000 0.000 0.295 1406 I C -1.373 174.739 176.117 -0.009 0.000 1.049 1406 I CA -1.275 59.934 61.300 -0.151 0.000 1.063 1406 I CB 1.892 39.650 38.000 -0.402 0.000 1.248 1406 I HN 0.356 nan 8.210 nan 0.000 0.424 1407 L N 7.396 128.624 121.223 0.009 0.000 2.305 1407 L HA 0.562 4.902 4.340 0.000 0.000 0.284 1407 L C -0.945 175.951 176.870 0.043 0.000 1.013 1407 L CA -0.259 54.637 54.840 0.093 0.000 0.819 1407 L CB 1.051 43.169 42.059 0.099 0.000 1.227 1407 L HN 0.287 nan 8.230 nan 0.000 0.417 1408 I N 6.505 127.127 120.570 0.086 0.000 2.336 1408 I HA 0.347 4.517 4.170 0.000 0.000 0.292 1408 I C -0.406 175.767 176.117 0.093 0.000 0.991 1408 I CA -0.571 60.784 61.300 0.093 0.000 1.227 1408 I CB 1.529 39.613 38.000 0.140 0.000 1.366 1408 I HN 0.279 nan 8.210 nan 0.000 0.466 1409 V N 5.637 125.600 119.914 0.081 0.000 2.305 1409 V HA 0.428 4.548 4.120 0.000 0.000 0.275 1409 V C -0.442 175.701 176.094 0.082 0.000 1.020 1409 V CA -0.382 61.961 62.300 0.072 0.000 0.811 1409 V CB 1.540 33.393 31.823 0.050 0.000 1.031 1409 V HN 0.705 nan 8.190 nan 0.000 0.439 1410 D N 3.124 123.575 120.400 0.085 0.000 2.947 1410 D HA 0.156 4.796 4.640 0.000 0.000 0.224 1410 D C -0.091 176.250 176.300 0.068 0.000 1.230 1410 D CA -0.309 53.743 54.000 0.087 0.000 0.871 1410 D CB 2.793 43.661 40.800 0.112 0.000 1.671 1410 D HN 0.602 nan 8.370 nan 0.000 0.507 1411 D N 2.142 122.577 120.400 0.058 0.000 2.346 1411 D HA -0.072 4.568 4.640 0.000 0.000 0.248 1411 D C -0.417 175.908 176.300 0.042 0.000 1.173 1411 D CA 0.146 54.173 54.000 0.046 0.000 0.878 1411 D CB 0.412 41.235 40.800 0.038 0.000 0.919 1411 D HN 0.191 nan 8.370 nan 0.000 0.513 1412 Q N 0.544 120.373 119.800 0.049 0.000 2.394 1412 Q HA 0.192 4.532 4.340 0.000 0.000 0.261 1412 Q C 0.517 176.542 176.000 0.042 0.000 1.023 1412 Q CA -0.368 55.459 55.803 0.041 0.000 0.720 1412 Q CB 2.111 30.872 28.738 0.038 0.000 1.241 1412 Q HN -0.006 nan 8.270 nan 0.000 0.483 1413 S N 1.827 117.549 115.700 0.036 0.000 2.426 1413 S HA -0.310 4.160 4.470 0.000 0.000 0.259 1413 S C 1.626 176.247 174.600 0.036 0.000 1.096 1413 S CA 2.242 60.464 58.200 0.036 0.000 1.219 1413 S CB -0.315 62.901 63.200 0.027 0.000 1.124 1413 S HN 0.904 nan 8.310 nan 0.000 0.436 1414 G N 0.746 109.561 108.800 0.026 0.000 2.469 1414 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 1414 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 1414 G C 1.389 176.305 174.900 0.027 0.000 1.150 1414 G CA 1.186 46.297 45.100 0.019 0.000 0.763 1414 G HN 0.483 nan 8.290 nan 0.000 0.561 1415 I N -0.184 120.409 120.570 0.038 0.000 2.202 1415 I HA -0.054 4.116 4.170 0.000 0.000 0.242 1415 I C 2.879 179.052 176.117 0.094 0.000 1.091 1415 I CA 1.038 62.376 61.300 0.063 0.000 1.368 1415 I CB -0.180 37.867 38.000 0.078 0.000 1.058 1415 I HN 0.053 nan 8.210 nan 0.000 0.410 1416 R N 0.684 121.237 120.500 0.089 0.000 2.097 1416 R HA -0.202 4.138 4.340 0.000 0.000 0.236 1416 R C 2.244 178.597 176.300 0.089 0.000 1.135 1416 R CA 2.127 58.286 56.100 0.099 0.000 0.934 1416 R CB -0.430 29.919 30.300 0.082 0.000 0.846 1416 R HN 0.304 nan 8.270 nan 0.000 0.431 1417 I N 0.614 121.221 120.570 0.062 0.000 2.454 1417 I HA -0.249 3.921 4.170 0.000 0.000 0.254 1417 I C 2.197 178.334 176.117 0.033 0.000 1.156 1417 I CA 0.480 61.807 61.300 0.045 0.000 1.433 1417 I CB -0.353 37.665 38.000 0.030 0.000 1.082 1417 I HN 0.233 nan 8.210 nan 0.000 0.432 1418 L N 1.405 122.648 121.223 0.033 0.000 1.961 1418 L HA -0.166 4.174 4.340 0.000 0.000 0.210 1418 L C 2.363 179.226 176.870 -0.012 0.000 1.072 1418 L CA 1.938 56.784 54.840 0.009 0.000 0.749 1418 L CB -0.644 41.425 42.059 0.016 0.000 0.889 1418 L HN 0.093 nan 8.230 nan 0.000 0.432 1419 L N 0.070 121.320 121.223 0.045 0.000 2.079 1419 L HA -0.236 4.104 4.340 0.000 0.000 0.210 1419 L C 2.542 179.404 176.870 -0.014 0.000 1.081 1419 L CA 1.431 56.284 54.840 0.021 0.000 0.752 1419 L CB -1.240 41.000 42.059 0.302 0.000 0.896 1419 L HN 0.498 nan 8.230 nan 0.000 0.433 1420 N N 0.770 119.524 118.700 0.091 0.000 2.036 1420 N HA -0.278 4.462 4.740 0.000 0.000 0.195 1420 N C 1.861 177.383 175.510 0.021 0.000 1.037 1420 N CA 1.967 55.078 53.050 0.103 0.000 0.855 1420 N CB -0.023 38.507 38.487 0.072 0.000 1.033 1420 N HN 0.429 nan 8.380 nan 0.000 0.423 1421 E N -0.300 119.880 120.200 -0.034 0.000 2.204 1421 E HA -0.092 4.258 4.350 0.000 0.000 0.195 1421 E C 1.950 178.471 176.600 -0.131 0.000 0.990 1421 E CA 0.469 56.833 56.400 -0.060 0.000 0.821 1421 E CB 0.227 29.894 29.700 -0.054 0.000 0.750 1421 E HN 0.144 nan 8.360 nan 0.000 0.477 1422 V N 0.016 119.759 119.914 -0.285 0.000 2.323 1422 V HA -0.192 3.928 4.120 0.000 0.000 0.244 1422 V C 1.244 177.066 176.094 -0.453 0.000 1.041 1422 V CA 1.409 63.413 62.300 -0.493 0.000 1.025 1422 V CB -0.308 30.969 31.823 -0.911 0.000 0.656 1422 V HN 0.279 nan 8.190 nan 0.000 0.451 1423 F N 0.438 120.450 119.950 0.103 0.000 2.693 1423 F HA 0.195 4.722 4.527 0.000 0.000 0.303 1423 F C 1.657 177.558 175.800 0.169 0.000 1.143 1423 F CA 0.071 58.199 58.000 0.214 0.000 1.389 1423 F CB -1.255 37.863 39.000 0.198 0.000 1.060 1423 F HN 0.220 nan 8.300 nan 0.000 0.535 1424 N N 0.155 118.934 118.700 0.132 0.000 2.482 1424 N HA -0.027 4.713 4.740 0.000 0.000 0.179 1424 N C 1.443 176.957 175.510 0.006 0.000 1.039 1424 N CA 0.148 53.235 53.050 0.062 0.000 0.884 1424 N CB 0.156 38.658 38.487 0.025 0.000 1.113 1424 N HN 0.135 nan 8.380 nan 0.000 0.440 1425 K N 0.881 121.275 120.400 -0.010 0.000 2.365 1425 K HA 0.013 4.333 4.320 0.000 0.000 0.199 1425 K C -0.053 176.522 176.600 -0.042 0.000 1.045 1425 K CA 0.834 57.103 56.287 -0.031 0.000 0.962 1425 K CB 0.228 32.704 32.500 -0.039 0.000 0.759 1425 K HN 0.078 nan 8.250 nan 0.000 0.469 1426 E N -0.239 119.941 120.200 -0.034 0.000 3.588 1426 E HA 0.214 4.564 4.350 0.000 0.000 0.213 1426 E C 0.326 176.693 176.600 -0.388 0.000 1.168 1426 E CA -0.002 56.335 56.400 -0.105 0.000 1.254 1426 E CB 0.821 30.538 29.700 0.029 0.000 1.302 1426 E HN 0.275 nan 8.360 nan 0.000 0.429 1427 G N 0.705 109.321 108.800 -0.308 0.000 4.754 1427 G HA2 -0.429 3.531 3.960 0.000 0.000 0.222 1427 G HA3 -0.429 3.531 3.960 0.000 0.000 0.222 1427 G C 0.185 174.915 174.900 -0.285 0.000 1.377 1427 G CA 0.309 45.178 45.100 -0.384 0.000 0.942 1427 G HN 0.383 nan 8.290 nan 0.000 0.671 1428 Y N 1.798 122.121 120.300 0.038 0.000 3.042 1428 Y HA 0.208 4.758 4.550 0.000 0.000 0.350 1428 Y C 1.274 177.156 175.900 -0.031 0.000 1.277 1428 Y CA 1.348 59.456 58.100 0.014 0.000 1.472 1428 Y CB 0.163 38.651 38.460 0.045 0.000 1.308 1428 Y HN 0.599 nan 8.280 nan 0.000 0.659 1429 Q N 1.782 121.642 119.800 0.100 0.000 2.401 1429 Q HA 0.293 4.633 4.340 0.000 0.000 0.260 1429 Q C -0.914 174.897 176.000 -0.315 0.000 1.034 1429 Q CA -0.657 55.074 55.803 -0.119 0.000 0.737 1429 Q CB 0.826 29.481 28.738 -0.138 0.000 1.227 1429 Q HN 0.834 nan 8.270 nan 0.000 0.488 1430 T N 0.153 114.530 114.554 -0.294 0.000 2.882 1430 T HA 0.619 4.969 4.350 0.000 0.000 0.287 1430 T C -0.321 174.027 174.700 -0.586 0.000 1.014 1430 T CA -0.263 61.661 62.100 -0.293 0.000 1.049 1430 T CB 0.663 69.517 68.868 -0.024 0.000 1.001 1430 T HN 0.292 nan 8.240 nan 0.000 0.525 1431 F N -0.111 119.872 119.950 0.054 0.000 2.608 1431 F HA 0.477 5.005 4.527 0.000 0.000 0.309 1431 F C -0.078 175.747 175.800 0.042 0.000 1.103 1431 F CA -0.943 57.081 58.000 0.040 0.000 0.954 1431 F CB 2.559 41.574 39.000 0.024 0.000 1.267 1431 F HN 0.603 nan 8.300 nan 0.000 0.444 1432 Q N 1.564 121.516 119.800 0.252 0.000 2.377 1432 Q HA 0.929 5.269 4.340 0.000 0.000 0.271 1432 Q C -1.199 174.870 176.000 0.114 0.000 1.077 1432 Q CA -1.279 54.616 55.803 0.153 0.000 0.820 1432 Q CB 3.123 31.934 28.738 0.121 0.000 1.347 1432 Q HN 0.760 nan 8.270 nan 0.000 0.444 1433 A N 0.368 123.240 122.820 0.086 0.000 2.556 1433 A HA 0.835 5.155 4.320 0.000 0.000 0.294 1433 A C -0.818 176.798 177.584 0.055 0.000 1.091 1433 A CA -0.187 51.885 52.037 0.058 0.000 0.704 1433 A CB 1.609 20.635 19.000 0.043 0.000 1.300 1433 A HN 0.755 nan 8.150 nan 0.000 0.406 1434 A N 0.598 123.443 122.820 0.042 0.000 2.551 1434 A HA 0.515 4.835 4.320 0.000 0.000 0.252 1434 A C 0.021 177.625 177.584 0.033 0.000 1.199 1434 A CA 0.628 52.690 52.037 0.041 0.000 0.972 1434 A CB -0.316 18.707 19.000 0.038 0.000 1.153 1434 A HN 1.327 nan 8.150 nan 0.000 0.559 1435 N N -3.446 115.270 118.700 0.027 0.000 2.591 1435 N HA 0.428 5.168 4.740 0.000 0.000 0.263 1435 N C 0.902 176.422 175.510 0.016 0.000 1.308 1435 N CA -0.153 52.910 53.050 0.021 0.000 0.837 1435 N CB 0.496 38.993 38.487 0.016 0.000 1.548 1435 N HN -0.039 nan 8.380 nan 0.000 0.493 1436 G N 0.046 108.854 108.800 0.012 0.000 2.606 1436 G HA2 -0.295 3.665 3.960 0.000 0.000 0.223 1436 G HA3 -0.295 3.665 3.960 0.000 0.000 0.223 1436 G C 0.790 175.690 174.900 0.001 0.000 1.106 1436 G CA 1.446 46.550 45.100 0.006 0.000 0.745 1436 G HN 0.456 nan 8.290 nan 0.000 0.597 1437 L N -0.222 121.001 121.223 0.000 0.000 2.034 1437 L HA 0.009 4.349 4.340 0.000 0.000 0.203 1437 L C 3.056 179.920 176.870 -0.010 0.000 1.074 1437 L CA 1.574 56.410 54.840 -0.006 0.000 0.748 1437 L CB -0.904 41.152 42.059 -0.005 0.000 0.905 1437 L HN 0.203 nan 8.230 nan 0.000 0.439 1438 Q N -0.107 119.690 119.800 -0.004 0.000 2.242 1438 Q HA -0.310 4.031 4.340 0.000 0.000 0.211 1438 Q C 2.268 178.258 176.000 -0.017 0.000 0.992 1438 Q CA 1.785 57.583 55.803 -0.008 0.000 0.889 1438 Q CB -0.555 28.187 28.738 0.007 0.000 0.913 1438 Q HN 0.621 nan 8.270 nan 0.000 0.422 1439 A N 0.809 123.625 122.820 -0.006 0.000 1.854 1439 A HA -0.140 4.180 4.320 0.000 0.000 0.214 1439 A C 2.011 179.580 177.584 -0.025 0.000 1.192 1439 A CA 0.915 52.947 52.037 -0.008 0.000 0.611 1439 A CB -0.468 18.534 19.000 0.005 0.000 0.832 1439 A HN 0.228 nan 8.150 nan 0.000 0.442 1440 L N 0.480 121.690 121.223 -0.022 0.000 2.081 1440 L HA -0.203 4.137 4.340 0.000 0.000 0.212 1440 L C 1.819 178.665 176.870 -0.039 0.000 1.080 1440 L CA 2.044 56.868 54.840 -0.027 0.000 0.754 1440 L CB -1.434 40.612 42.059 -0.021 0.000 0.893 1440 L HN 0.402 nan 8.230 nan 0.000 0.433 1441 D N -0.785 119.588 120.400 -0.045 0.000 2.106 1441 D HA -0.081 4.559 4.640 0.000 0.000 0.203 1441 D C 2.414 178.656 176.300 -0.098 0.000 0.977 1441 D CA 0.748 54.712 54.000 -0.061 0.000 0.844 1441 D CB -0.099 40.668 40.800 -0.055 0.000 1.002 1441 D HN 0.214 nan 8.370 nan 0.000 0.461 1442 I N 0.856 121.355 120.570 -0.118 0.000 2.236 1442 I HA -0.261 3.909 4.170 0.000 0.000 0.249 1442 I C 2.366 178.375 176.117 -0.180 0.000 1.102 1442 I CA 0.771 61.944 61.300 -0.211 0.000 1.365 1442 I CB -0.053 37.836 38.000 -0.187 0.000 1.051 1442 I HN -0.102 nan 8.210 nan 0.000 0.420 1443 V N 0.122 119.978 119.914 -0.097 0.000 2.427 1443 V HA -0.274 3.846 4.120 0.000 0.000 0.248 1443 V C 2.394 178.449 176.094 -0.066 0.000 1.051 1443 V CA 2.347 64.608 62.300 -0.066 0.000 1.048 1443 V CB -0.487 31.311 31.823 -0.041 0.000 0.666 1443 V HN 0.465 nan 8.190 nan 0.000 0.456 1444 T N 0.207 114.719 114.554 -0.069 0.000 2.851 1444 T HA -0.081 4.269 4.350 0.000 0.000 0.262 1444 T C 1.255 175.914 174.700 -0.067 0.000 1.043 1444 T CA 1.154 63.219 62.100 -0.058 0.000 1.140 1444 T CB -0.108 68.731 68.868 -0.048 0.000 0.872 1444 T HN 0.658 nan 8.240 nan 0.000 0.446 1445 K N 0.710 121.052 120.400 -0.097 0.000 2.827 1445 K HA 0.344 4.664 4.320 0.000 0.000 0.222 1445 K C 0.313 176.826 176.600 -0.146 0.000 1.114 1445 K CA 0.040 56.264 56.287 -0.105 0.000 1.206 1445 K CB 0.580 33.016 32.500 -0.107 0.000 1.035 1445 K HN -0.002 nan 8.250 nan 0.000 0.464 1446 E N 0.966 121.090 120.200 -0.127 0.000 2.058 1446 E HA 0.011 4.361 4.350 0.000 0.000 0.189 1446 E C -0.650 175.931 176.600 -0.030 0.000 0.942 1446 E CA 0.024 56.358 56.400 -0.110 0.000 1.323 1446 E CB 0.283 29.797 29.700 -0.310 0.000 3.151 1446 E HN 0.379 nan 8.360 nan 0.000 0.878 1447 R N 1.669 122.144 120.500 -0.041 0.000 3.158 1447 R HA -0.147 4.194 4.340 0.000 0.000 0.244 1447 R C -2.237 174.070 176.300 0.013 0.000 0.900 1447 R CA 0.728 56.819 56.100 -0.015 0.000 0.618 1447 R CB -1.532 28.762 30.300 -0.009 0.000 1.061 1447 R HN 0.195 nan 8.270 nan 0.000 0.471 1448 P HA -0.120 nan 4.420 nan 0.000 0.272 1448 P C -0.211 177.098 177.300 0.015 0.000 1.225 1448 P CA 0.454 63.588 63.100 0.057 0.000 0.800 1448 P CB 0.509 32.250 31.700 0.068 0.000 0.894 1449 D N -0.946 119.455 120.400 0.003 0.000 2.367 1449 D HA 0.261 4.901 4.640 0.000 0.000 0.207 1449 D C 0.141 176.399 176.300 -0.069 0.000 1.034 1449 D CA 0.515 54.500 54.000 -0.025 0.000 0.861 1449 D CB 0.076 40.868 40.800 -0.015 0.000 0.943 1449 D HN 0.080 nan 8.370 nan 0.000 0.515 1450 L N -0.303 120.865 121.223 -0.091 0.000 2.653 1450 L HA 0.493 4.833 4.340 0.000 0.000 0.257 1450 L C -2.066 174.738 176.870 -0.111 0.000 0.969 1450 L CA -0.878 53.884 54.840 -0.129 0.000 0.869 1450 L CB 2.020 43.950 42.059 -0.215 0.000 1.439 1450 L HN -0.266 nan 8.230 nan 0.000 0.414 1451 V N 3.725 123.578 119.914 -0.101 0.000 2.760 1451 V HA 0.535 4.655 4.120 0.000 0.000 0.309 1451 V C -1.166 174.889 176.094 -0.065 0.000 1.077 1451 V CA -0.458 61.802 62.300 -0.066 0.000 0.910 1451 V CB 2.001 33.801 31.823 -0.038 0.000 1.008 1451 V HN 0.571 nan 8.190 nan 0.000 0.424 1452 L N 5.283 126.483 121.223 -0.039 0.000 2.321 1452 L HA 0.501 4.841 4.340 0.000 0.000 0.272 1452 L C -0.525 176.365 176.870 0.034 0.000 1.050 1452 L CA -0.055 54.782 54.840 -0.006 0.000 0.893 1452 L CB 1.167 43.233 42.059 0.012 0.000 1.272 1452 L HN 0.575 nan 8.230 nan 0.000 0.435 1453 L N 3.168 124.407 121.223 0.025 0.000 2.261 1453 L HA 0.403 4.743 4.340 0.000 0.000 0.289 1453 L C -0.122 176.785 176.870 0.063 0.000 1.059 1453 L CA -0.210 54.652 54.840 0.037 0.000 0.816 1453 L CB 0.813 42.880 42.059 0.013 0.000 1.191 1453 L HN 0.451 nan 8.230 nan 0.000 0.431 1454 D N 5.000 125.449 120.400 0.082 0.000 2.338 1454 D HA 0.074 4.714 4.640 0.000 0.000 0.255 1454 D C 0.919 177.261 176.300 0.070 0.000 1.237 1454 D CA -0.151 53.910 54.000 0.103 0.000 0.883 1454 D CB 0.857 41.727 40.800 0.116 0.000 1.087 1454 D HN 0.532 nan 8.370 nan 0.000 0.485 1455 M N 2.508 122.146 119.600 0.064 0.000 2.476 1455 M HA -0.005 4.475 4.480 0.000 0.000 0.262 1455 M C 0.723 177.044 176.300 0.034 0.000 1.079 1455 M CA 0.791 56.114 55.300 0.037 0.000 1.104 1455 M CB -0.753 31.860 32.600 0.022 0.000 1.409 1455 M HN 0.351 nan 8.290 nan 0.000 0.467 1456 K N 1.134 121.563 120.400 0.049 0.000 2.356 1456 K HA 0.487 4.807 4.320 0.000 0.000 0.243 1456 K C -1.060 175.565 176.600 0.042 0.000 1.072 1456 K CA -0.068 56.244 56.287 0.041 0.000 1.014 1456 K CB 0.528 33.056 32.500 0.047 0.000 1.523 1456 K HN 0.114 nan 8.250 nan 0.000 0.455 1457 I N 4.154 124.744 120.570 0.033 0.000 2.569 1457 I HA 0.391 4.561 4.170 0.000 0.000 0.296 1457 I C -2.022 174.109 176.117 0.023 0.000 1.028 1457 I CA -2.647 58.672 61.300 0.031 0.000 1.082 1457 I CB 2.224 40.244 38.000 0.033 0.000 1.264 1457 I HN 0.430 nan 8.210 nan 0.000 0.429 1458 P HA 0.189 nan 4.420 nan 0.000 0.271 1458 P C 0.195 177.504 177.300 0.014 0.000 1.218 1458 P CA 0.459 63.569 63.100 0.017 0.000 0.780 1458 P CB 0.611 32.322 31.700 0.018 0.000 0.901 1459 G N 2.406 111.212 108.800 0.011 0.000 2.641 1459 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 1459 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 1459 G C 0.055 174.960 174.900 0.008 0.000 1.315 1459 G CA -0.142 44.963 45.100 0.009 0.000 0.907 1459 G HN 0.726 nan 8.290 nan 0.000 0.572 1460 M N 1.237 120.840 119.600 0.006 0.000 2.123 1460 M HA -0.140 4.340 4.480 0.000 0.000 0.524 1460 M C 0.316 176.620 176.300 0.006 0.000 1.154 1460 M CA 1.672 56.974 55.300 0.005 0.000 0.573 1460 M CB -0.289 32.313 32.600 0.005 0.000 1.908 1460 M HN 0.649 nan 8.290 nan 0.000 0.583 1461 D N 4.893 125.295 120.400 0.003 0.000 2.347 1461 D HA 0.220 4.860 4.640 0.000 0.000 0.235 1461 D C 1.215 177.516 176.300 0.001 0.000 1.149 1461 D CA 0.246 54.247 54.000 0.002 0.000 0.850 1461 D CB 0.766 41.565 40.800 -0.001 0.000 1.061 1461 D HN 0.805 nan 8.370 nan 0.000 0.487 1462 G N 3.463 112.266 108.800 0.005 0.000 2.816 1462 G HA2 -0.381 3.579 3.960 0.000 0.000 0.229 1462 G HA3 -0.381 3.579 3.960 0.000 0.000 0.229 1462 G C 1.420 176.317 174.900 -0.004 0.000 1.158 1462 G CA 0.582 45.685 45.100 0.004 0.000 0.761 1462 G HN 0.544 nan 8.290 nan 0.000 0.636 1463 I N 1.161 121.725 120.570 -0.009 0.000 2.065 1463 I HA -0.248 3.922 4.170 0.000 0.000 0.236 1463 I C 2.745 178.853 176.117 -0.015 0.000 1.028 1463 I CA 2.329 63.620 61.300 -0.015 0.000 1.299 1463 I CB -1.318 36.671 38.000 -0.018 0.000 1.015 1463 I HN 0.290 nan 8.210 nan 0.000 0.396 1464 E N 0.466 120.658 120.200 -0.013 0.000 2.219 1464 E HA -0.233 4.117 4.350 0.000 0.000 0.198 1464 E C 1.768 178.360 176.600 -0.013 0.000 0.998 1464 E CA 1.320 57.712 56.400 -0.013 0.000 0.818 1464 E CB -0.510 29.184 29.700 -0.010 0.000 0.741 1464 E HN 0.763 nan 8.360 nan 0.000 0.477 1465 I N -2.196 118.368 120.570 -0.011 0.000 3.564 1465 I HA 0.044 4.214 4.170 0.000 0.000 0.294 1465 I C 1.400 177.508 176.117 -0.015 0.000 1.289 1465 I CA 0.659 61.953 61.300 -0.011 0.000 1.325 1465 I CB 0.186 38.183 38.000 -0.006 0.000 1.039 1465 I HN 0.050 nan 8.210 nan 0.000 0.474 1466 L N -0.085 121.127 121.223 -0.018 0.000 2.269 1466 L HA 0.084 4.424 4.340 0.000 0.000 0.200 1466 L C 2.370 179.225 176.870 -0.026 0.000 1.069 1466 L CA 0.708 55.534 54.840 -0.024 0.000 0.804 1466 L CB -0.210 41.832 42.059 -0.028 0.000 0.987 1466 L HN 0.250 nan 8.230 nan 0.000 0.468 1467 K N 0.383 120.769 120.400 -0.024 0.000 1.981 1467 K HA -0.274 4.046 4.320 0.000 0.000 0.228 1467 K C 1.628 178.215 176.600 -0.022 0.000 1.050 1467 K CA 2.134 58.408 56.287 -0.023 0.000 1.001 1467 K CB -0.125 32.364 32.500 -0.020 0.000 0.738 1467 K HN 0.067 nan 8.250 nan 0.000 0.447 1468 R N 0.066 120.555 120.500 -0.019 0.000 2.423 1468 R HA 0.119 4.459 4.340 0.000 0.000 0.248 1468 R C 1.493 177.781 176.300 -0.019 0.000 1.019 1468 R CA 0.036 56.125 56.100 -0.018 0.000 1.119 1468 R CB 0.107 30.398 30.300 -0.016 0.000 1.176 1468 R HN 0.376 nan 8.270 nan 0.000 0.526 1469 M N -0.736 118.851 119.600 -0.021 0.000 2.552 1469 M HA 0.021 4.501 4.480 0.000 0.000 0.264 1469 M C 1.215 177.500 176.300 -0.026 0.000 1.159 1469 M CA 1.254 56.541 55.300 -0.023 0.000 1.176 1469 M CB 0.390 32.976 32.600 -0.023 0.000 1.327 1469 M HN -0.090 nan 8.290 nan 0.000 0.481 1470 K N -0.074 120.309 120.400 -0.027 0.000 2.152 1470 K HA -0.103 4.217 4.320 0.000 0.000 0.206 1470 K C 1.544 178.128 176.600 -0.026 0.000 1.048 1470 K CA 1.401 57.671 56.287 -0.030 0.000 0.933 1470 K CB -0.260 32.222 32.500 -0.031 0.000 0.721 1470 K HN 0.233 nan 8.250 nan 0.000 0.447 1471 V N 1.100 121.000 119.914 -0.023 0.000 2.867 1471 V HA -0.197 3.924 4.120 0.000 0.000 0.260 1471 V C 1.792 177.874 176.094 -0.020 0.000 1.099 1471 V CA 1.418 63.706 62.300 -0.020 0.000 1.122 1471 V CB -0.499 31.313 31.823 -0.018 0.000 0.708 1471 V HN 0.256 nan 8.190 nan 0.000 0.490 1472 I N -0.303 120.254 120.570 -0.022 0.000 2.703 1472 I HA 0.097 4.267 4.170 0.000 0.000 0.259 1472 I C 0.538 176.642 176.117 -0.022 0.000 1.151 1472 I CA 0.832 62.118 61.300 -0.022 0.000 1.470 1472 I CB 0.276 38.261 38.000 -0.025 0.000 1.112 1472 I HN 0.305 nan 8.210 nan 0.000 0.437 1473 D N -0.071 120.315 120.400 -0.024 0.000 2.591 1473 D HA 0.277 4.917 4.640 0.000 0.000 0.222 1473 D C 0.246 176.530 176.300 -0.027 0.000 1.360 1473 D CA 0.094 54.081 54.000 -0.023 0.000 0.967 1473 D CB 1.097 41.883 40.800 -0.023 0.000 1.456 1473 D HN 0.063 nan 8.370 nan 0.000 0.588 1474 E N 2.556 122.741 120.200 -0.025 0.000 2.494 1474 E HA 0.074 4.424 4.350 0.000 0.000 0.193 1474 E C 0.312 176.893 176.600 -0.033 0.000 1.074 1474 E CA 0.207 56.590 56.400 -0.028 0.000 0.867 1474 E CB -0.687 28.998 29.700 -0.024 0.000 0.924 1474 E HN 0.629 nan 8.360 nan 0.000 0.502 1475 N N -0.539 118.141 118.700 -0.034 0.000 2.480 1475 N HA 0.324 5.064 4.740 0.000 0.000 0.281 1475 N C -0.826 174.654 175.510 -0.049 0.000 1.381 1475 N CA -0.160 52.866 53.050 -0.040 0.000 0.903 1475 N CB 0.861 39.330 38.487 -0.031 0.000 1.274 1475 N HN 0.266 nan 8.380 nan 0.000 0.505 1476 I N 2.232 122.770 120.570 -0.053 0.000 2.354 1476 I HA 0.198 4.368 4.170 0.000 0.000 0.292 1476 I C 0.323 176.387 176.117 -0.087 0.000 0.989 1476 I CA -0.977 60.286 61.300 -0.062 0.000 1.188 1476 I CB 0.789 38.760 38.000 -0.048 0.000 1.342 1476 I HN 0.085 nan 8.210 nan 0.000 0.457 1477 R N 6.428 126.864 120.500 -0.105 0.000 2.561 1477 R HA 0.140 4.480 4.340 0.000 0.000 0.347 1477 R C -1.192 175.025 176.300 -0.137 0.000 0.916 1477 R CA -0.042 55.966 56.100 -0.152 0.000 1.063 1477 R CB -0.711 29.505 30.300 -0.140 0.000 0.916 1477 R HN 0.238 nan 8.270 nan 0.000 0.410 1478 V N 5.981 125.807 119.914 -0.148 0.000 2.588 1478 V HA 0.402 4.522 4.120 0.000 0.000 0.304 1478 V C 0.212 176.234 176.094 -0.121 0.000 1.042 1478 V CA -0.806 61.429 62.300 -0.109 0.000 0.877 1478 V CB 2.128 33.904 31.823 -0.079 0.000 0.996 1478 V HN 0.634 nan 8.190 nan 0.000 0.425 1479 I N 6.221 126.741 120.570 -0.082 0.000 2.390 1479 I HA 0.441 4.611 4.170 0.000 0.000 0.283 1479 I C 0.154 176.254 176.117 -0.029 0.000 1.016 1479 I CA -0.441 60.819 61.300 -0.067 0.000 1.151 1479 I CB 1.319 39.323 38.000 0.007 0.000 1.293 1479 I HN 0.621 nan 8.210 nan 0.000 0.458 1480 I N 3.524 124.078 120.570 -0.026 0.000 2.575 1480 I HA 0.376 4.546 4.170 0.000 0.000 0.285 1480 I C -0.362 175.805 176.117 0.082 0.000 1.085 1480 I CA -0.133 61.182 61.300 0.024 0.000 1.403 1480 I CB 0.869 38.878 38.000 0.015 0.000 1.409 1480 I HN 0.509 nan 8.210 nan 0.000 0.557 1481 M N 6.734 126.409 119.600 0.124 0.000 2.129 1481 M HA 0.352 4.832 4.480 0.000 0.000 0.348 1481 M C 0.125 176.548 176.300 0.204 0.000 1.116 1481 M CA -0.369 55.065 55.300 0.223 0.000 1.022 1481 M CB 1.706 34.473 32.600 0.279 0.000 1.599 1481 M HN 0.908 nan 8.290 nan 0.000 0.449 1482 T N 0.518 115.217 114.554 0.241 0.000 2.807 1482 T HA 0.898 5.248 4.350 0.000 0.000 0.277 1482 T C -0.409 174.402 174.700 0.185 0.000 1.006 1482 T CA -0.832 61.367 62.100 0.165 0.000 1.006 1482 T CB 1.735 70.655 68.868 0.086 0.000 1.274 1482 T HN 0.698 nan 8.240 nan 0.000 0.569 1483 A N 0.089 122.984 122.820 0.125 0.000 2.281 1483 A HA 0.670 4.990 4.320 0.000 0.000 0.329 1483 A C -1.223 176.454 177.584 0.155 0.000 1.122 1483 A CA -0.814 51.303 52.037 0.133 0.000 0.850 1483 A CB 0.397 19.445 19.000 0.080 0.000 1.207 1483 A HN 0.891 nan 8.150 nan 0.000 0.495 1484 Y N 0.430 120.770 120.300 0.066 0.000 2.313 1484 Y HA 0.452 5.002 4.550 0.000 0.000 0.332 1484 Y C 1.221 177.143 175.900 0.038 0.000 1.071 1484 Y CA 0.600 58.738 58.100 0.064 0.000 1.169 1484 Y CB 0.889 39.390 38.460 0.068 0.000 1.192 1484 Y HN 1.494 nan 8.280 nan 0.000 0.487 1485 G N 4.360 112.713 108.800 -0.745 0.000 2.179 1485 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 1485 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 1485 G C 0.278 175.036 174.900 -0.237 0.000 0.977 1485 G CA 0.300 45.073 45.100 -0.545 0.000 0.641 1485 G HN 0.619 nan 8.290 nan 0.000 0.533 1486 E N 1.503 121.607 120.200 -0.161 0.000 2.346 1486 E HA 0.535 4.885 4.350 0.000 0.000 0.317 1486 E C 1.842 178.375 176.600 -0.111 0.000 1.404 1486 E CA -0.114 56.230 56.400 -0.094 0.000 1.534 1486 E CB -0.920 28.752 29.700 -0.046 0.000 1.309 1486 E HN 0.556 nan 8.360 nan 0.000 0.499 1487 L N 0.357 121.506 121.223 -0.123 0.000 5.226 1487 L HA -0.388 3.952 4.340 0.000 0.000 0.053 1487 L C 0.897 177.701 176.870 -0.111 0.000 2.043 1487 L CA 1.653 56.426 54.840 -0.111 0.000 1.957 1487 L CB -0.661 41.351 42.059 -0.079 0.000 2.409 1487 L HN 0.485 nan 8.230 nan 0.000 0.825 1488 D N -0.458 119.891 120.400 -0.085 0.000 2.948 1488 D HA 0.040 4.680 4.640 0.000 0.000 0.241 1488 D C 0.897 177.151 176.300 -0.078 0.000 1.198 1488 D CA 0.538 54.492 54.000 -0.077 0.000 0.926 1488 D CB -0.083 40.683 40.800 -0.056 0.000 1.151 1488 D HN 0.563 nan 8.370 nan 0.000 0.441 1489 M N -0.559 118.982 119.600 -0.098 0.000 2.615 1489 M HA 0.113 4.593 4.480 0.000 0.000 0.262 1489 M C 0.748 176.980 176.300 -0.113 0.000 1.198 1489 M CA 0.419 55.666 55.300 -0.088 0.000 1.165 1489 M CB 0.279 32.832 32.600 -0.079 0.000 1.310 1489 M HN 0.009 nan 8.290 nan 0.000 0.494 1490 I N 0.894 121.358 120.570 -0.177 0.000 2.676 1490 I HA -0.148 4.022 4.170 0.000 0.000 0.259 1490 I C 2.292 178.333 176.117 -0.126 0.000 1.194 1490 I CA 0.941 62.103 61.300 -0.230 0.000 1.473 1490 I CB -0.725 36.993 38.000 -0.470 0.000 1.096 1490 I HN 0.377 nan 8.210 nan 0.000 0.443 1491 Q N 1.001 120.741 119.800 -0.101 0.000 1.994 1491 Q HA -0.145 4.195 4.340 0.000 0.000 0.198 1491 Q C 2.190 178.158 176.000 -0.052 0.000 0.976 1491 Q CA 1.723 57.488 55.803 -0.064 0.000 0.828 1491 Q CB -0.195 28.509 28.738 -0.057 0.000 0.894 1491 Q HN 0.485 nan 8.270 nan 0.000 0.432 1492 E N -0.574 119.595 120.200 -0.052 0.000 2.077 1492 E HA -0.155 4.196 4.350 0.000 0.000 0.193 1492 E C 1.879 178.453 176.600 -0.043 0.000 0.989 1492 E CA 1.405 57.779 56.400 -0.042 0.000 0.800 1492 E CB 0.015 29.692 29.700 -0.039 0.000 0.746 1492 E HN 0.515 nan 8.360 nan 0.000 0.452 1493 S N 0.862 116.531 115.700 -0.051 0.000 2.402 1493 S HA -0.159 4.311 4.470 0.000 0.000 0.229 1493 S C 1.876 176.447 174.600 -0.049 0.000 1.021 1493 S CA 1.038 59.208 58.200 -0.050 0.000 0.974 1493 S CB -0.130 63.039 63.200 -0.053 0.000 0.800 1493 S HN 0.124 nan 8.310 nan 0.000 0.484 1494 K N 1.433 121.805 120.400 -0.048 0.000 2.002 1494 K HA -0.139 4.181 4.320 0.000 0.000 0.209 1494 K C 2.222 178.800 176.600 -0.037 0.000 1.048 1494 K CA 1.595 57.859 56.287 -0.037 0.000 0.930 1494 K CB -0.273 32.210 32.500 -0.029 0.000 0.714 1494 K HN 0.478 nan 8.250 nan 0.000 0.438 1495 E N 0.592 120.770 120.200 -0.035 0.000 2.049 1495 E HA -0.185 4.165 4.350 0.000 0.000 0.198 1495 E C 1.620 178.199 176.600 -0.034 0.000 1.007 1495 E CA 1.331 57.712 56.400 -0.031 0.000 0.809 1495 E CB -0.117 29.565 29.700 -0.030 0.000 0.749 1495 E HN 0.313 nan 8.360 nan 0.000 0.450 1496 L N 0.196 121.397 121.223 -0.037 0.000 2.821 1496 L HA 0.010 4.350 4.340 0.000 0.000 0.254 1496 L C 1.357 178.200 176.870 -0.045 0.000 1.151 1496 L CA 0.403 55.220 54.840 -0.038 0.000 0.937 1496 L CB -0.602 41.435 42.059 -0.036 0.000 1.141 1496 L HN 0.406 nan 8.230 nan 0.000 0.425 1497 G N -0.457 108.314 108.800 -0.049 0.000 2.234 1497 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 1497 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 1497 G C 0.517 175.367 174.900 -0.084 0.000 0.987 1497 G CA 0.090 45.154 45.100 -0.060 0.000 0.625 1497 G HN 0.579 nan 8.290 nan 0.000 0.532 1498 A N 1.069 123.839 122.820 -0.083 0.000 2.488 1498 A HA 0.647 4.967 4.320 0.000 0.000 0.249 1498 A C 1.501 179.005 177.584 -0.134 0.000 1.083 1498 A CA 0.321 52.293 52.037 -0.109 0.000 0.768 1498 A CB 0.297 19.247 19.000 -0.084 0.000 1.017 1498 A HN 0.739 nan 8.150 nan 0.000 0.496 1499 L N 1.874 122.964 121.223 -0.222 0.000 2.077 1499 L HA -0.120 4.220 4.340 0.000 0.000 0.247 1499 L C 1.892 178.674 176.870 -0.148 0.000 1.084 1499 L CA 2.409 57.075 54.840 -0.290 0.000 0.864 1499 L CB -1.452 40.209 42.059 -0.664 0.000 0.925 1499 L HN 0.878 nan 8.230 nan 0.000 0.427 1500 T N -2.385 112.085 114.554 -0.140 0.000 2.870 1500 T HA 0.574 4.924 4.350 0.000 0.000 0.277 1500 T C -0.757 173.785 174.700 -0.263 0.000 1.000 1500 T CA -0.261 61.729 62.100 -0.183 0.000 0.982 1500 T CB 1.029 69.738 68.868 -0.264 0.000 1.249 1500 T HN 0.715 nan 8.240 nan 0.000 0.589 1501 H N -1.207 117.580 119.070 -0.472 0.000 2.908 1501 H HA 0.759 5.315 4.556 0.000 0.000 0.350 1501 H C -1.876 173.049 175.328 -0.672 0.000 1.217 1501 H CA -1.062 54.736 56.048 -0.417 0.000 1.168 1501 H CB 0.972 30.639 29.762 -0.160 0.000 1.891 1501 H HN 0.424 nan 8.280 nan 0.000 0.566 1502 F N 0.255 120.276 119.950 0.120 0.000 2.689 1502 F HA 0.587 5.114 4.527 0.000 0.000 0.332 1502 F C -0.262 175.729 175.800 0.319 0.000 1.209 1502 F CA -0.711 57.347 58.000 0.097 0.000 1.028 1502 F CB 1.829 40.763 39.000 -0.111 0.000 1.291 1502 F HN 0.974 nan 8.300 nan 0.000 0.500 1503 A N 3.999 127.138 122.820 0.531 0.000 2.371 1503 A HA 0.605 4.925 4.320 0.000 0.000 0.257 1503 A C 0.077 177.914 177.584 0.421 0.000 1.089 1503 A CA -0.608 51.694 52.037 0.440 0.000 0.794 1503 A CB 0.479 19.729 19.000 0.417 0.000 1.029 1503 A HN 0.674 nan 8.150 nan 0.000 0.488 1504 K N 1.461 122.041 120.400 0.299 0.000 2.118 1504 K HA 0.465 4.785 4.320 0.000 0.000 0.264 1504 K C -2.518 174.097 176.600 0.024 0.000 1.000 1504 K CA -1.320 55.026 56.287 0.098 0.000 0.929 1504 K CB 0.361 32.868 32.500 0.011 0.000 1.021 1504 K HN 0.485 nan 8.250 nan 0.000 0.463 1505 P HA 0.210 nan 4.420 nan 0.000 0.295 1505 P C -0.804 176.355 177.300 -0.235 0.000 1.354 1505 P CA -0.631 62.302 63.100 -0.279 0.000 0.814 1505 P CB 0.122 31.680 31.700 -0.238 0.000 0.935 1506 F N -0.177 119.775 119.950 0.004 0.000 2.485 1506 F HA 0.347 4.874 4.527 0.000 0.000 0.327 1506 F C -0.007 175.736 175.800 -0.095 0.000 1.203 1506 F CA -0.859 57.105 58.000 -0.060 0.000 1.295 1506 F CB -0.239 38.676 39.000 -0.142 0.000 1.191 1506 F HN 0.117 nan 8.300 nan 0.000 0.588 1507 D N 1.696 122.165 120.400 0.116 0.000 2.396 1507 D HA 0.227 4.867 4.640 0.000 0.000 0.225 1507 D C 1.074 177.398 176.300 0.040 0.000 1.121 1507 D CA -0.324 53.694 54.000 0.030 0.000 0.853 1507 D CB 0.908 41.705 40.800 -0.005 0.000 1.043 1507 D HN 0.436 nan 8.370 nan 0.000 0.500 1508 I N 1.917 122.518 120.570 0.052 0.000 2.367 1508 I HA -0.368 3.802 4.170 0.000 0.000 0.260 1508 I C 1.360 177.459 176.117 -0.031 0.000 1.078 1508 I CA 1.683 62.999 61.300 0.026 0.000 1.388 1508 I CB -0.121 37.864 38.000 -0.026 0.000 1.067 1508 I HN 0.449 nan 8.210 nan 0.000 0.450 1509 D N -0.668 119.708 120.400 -0.040 0.000 2.259 1509 D HA -0.100 4.540 4.640 0.000 0.000 0.216 1509 D C 1.799 178.057 176.300 -0.070 0.000 0.961 1509 D CA 1.017 54.990 54.000 -0.044 0.000 0.878 1509 D CB -0.472 40.309 40.800 -0.032 0.000 1.009 1509 D HN 0.630 nan 8.370 nan 0.000 0.490 1510 E N 0.938 121.069 120.200 -0.114 0.000 2.510 1510 E HA -0.118 4.232 4.350 0.000 0.000 0.202 1510 E C 1.705 178.070 176.600 -0.392 0.000 1.072 1510 E CA 0.492 56.787 56.400 -0.175 0.000 0.883 1510 E CB -0.196 29.409 29.700 -0.159 0.000 0.818 1510 E HN 0.321 nan 8.360 nan 0.000 0.548 1511 I N -1.080 119.264 120.570 -0.378 0.000 4.288 1511 I HA 0.156 4.326 4.170 0.000 0.000 0.331 1511 I C 1.968 178.106 176.117 0.034 0.000 1.322 1511 I CA -0.315 60.733 61.300 -0.419 0.000 1.149 1511 I CB 0.328 37.935 38.000 -0.654 0.000 1.112 1511 I HN -0.061 nan 8.210 nan 0.000 0.403 1512 R N 0.514 121.058 120.500 0.073 0.000 2.074 1512 R HA 0.071 4.411 4.340 0.000 0.000 0.218 1512 R C 0.231 176.625 176.300 0.157 0.000 1.137 1512 R CA 0.704 56.946 56.100 0.238 0.000 0.998 1512 R CB -0.064 30.292 30.300 0.092 0.000 0.895 1512 R HN 0.242 nan 8.270 nan 0.000 0.442 1513 D N 0.738 121.174 120.400 0.060 0.000 2.745 1513 D HA 0.102 4.742 4.640 0.000 0.000 0.229 1513 D C -0.304 175.999 176.300 0.004 0.000 1.088 1513 D CA 0.523 54.543 54.000 0.032 0.000 1.054 1513 D CB 1.026 41.830 40.800 0.005 0.000 1.132 1513 D HN 0.444 nan 8.370 nan 0.000 0.464 1514 A N -0.319 122.515 122.820 0.024 0.000 2.418 1514 A HA -0.012 4.308 4.320 0.000 0.000 0.204 1514 A C 1.089 178.684 177.584 0.018 0.000 1.744 1514 A CA -0.231 51.787 52.037 -0.032 0.000 1.159 1514 A CB -0.171 18.883 19.000 0.090 0.000 1.020 1514 A HN 0.200 nan 8.150 nan 0.000 0.451 1515 V N -2.082 117.862 119.914 0.050 0.000 3.578 1515 V HA 0.328 4.448 4.120 0.000 0.000 0.290 1515 V C 1.416 177.548 176.094 0.063 0.000 1.376 1515 V CA 1.478 63.749 62.300 -0.047 0.000 1.083 1515 V CB 0.123 31.807 31.823 -0.232 0.000 0.911 1515 V HN 0.393 nan 8.190 nan 0.000 0.433 1516 K N 1.814 122.279 120.400 0.107 0.000 2.216 1516 K HA 0.210 4.530 4.320 0.000 0.000 0.207 1516 K C 1.223 177.847 176.600 0.040 0.000 1.041 1516 K CA -0.052 56.307 56.287 0.120 0.000 0.966 1516 K CB 0.067 32.626 32.500 0.099 0.000 0.955 1516 K HN 0.349 nan 8.250 nan 0.000 0.468 1517 K N 0.677 121.043 120.400 -0.056 0.000 2.484 1517 K HA -0.138 4.183 4.320 0.000 0.000 0.280 1517 K C -1.178 175.323 176.600 -0.166 0.000 1.013 1517 K CA 0.285 56.449 56.287 -0.206 0.000 1.029 1517 K CB 0.110 32.358 32.500 -0.421 0.000 0.902 1517 K HN 0.329 nan 8.250 nan 0.000 0.481 1518 Y N 0.244 120.546 120.300 0.003 0.000 4.195 1518 Y HA -0.180 4.370 4.550 0.000 0.000 0.244 1518 Y C -0.628 175.261 175.900 -0.018 0.000 1.279 1518 Y CA -0.379 57.710 58.100 -0.018 0.000 2.077 1518 Y CB -2.270 36.167 38.460 -0.038 0.000 1.628 1518 Y HN 0.577 nan 8.280 nan 0.000 0.716 1519 L N 3.489 124.804 121.223 0.153 0.000 2.464 1519 L HA 0.403 4.743 4.340 0.000 0.000 0.264 1519 L C -0.964 175.959 176.870 0.088 0.000 1.199 1519 L CA -1.407 53.495 54.840 0.104 0.000 0.818 1519 L CB 0.193 42.303 42.059 0.086 0.000 1.102 1519 L HN -0.082 nan 8.230 nan 0.000 0.473 1520 P HA 0.037 nan 4.420 nan 0.000 0.272 1520 P C -0.184 177.133 177.300 0.028 0.000 1.542 1520 P CA 0.386 63.508 63.100 0.036 0.000 0.846 1520 P CB -0.799 30.921 31.700 0.033 0.000 1.782 1521 L N 0.000 121.243 121.223 0.033 0.000 2.949 1521 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1521 L CA 0.000 54.854 54.840 0.023 0.000 0.813 1521 L CB 0.000 42.077 42.059 0.030 0.000 0.961 1521 L HN 0.000 nan 8.230 nan 0.000 0.502