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 2grc_1_A DATA FIRST_RESID 1449 DATA SEQUENCE EKLSPNPPNL TKKMKKIVDA VIKYKDSSSG RQLSEVFIQL PSRKELPEYY DATA SEQUENCE ELIRKPVDFK KIKERIRNHK YRSLNDLEKD VMLLCQNAQT FNLEGSLIYE DATA SEQUENCE DSIVLQSVFT SVRQKIEKED D 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 1449 E HA 0.000 nan 4.350 nan 0.000 0.291 1449 E C 0.000 176.607 176.600 0.012 0.000 1.382 1449 E CA 0.000 56.404 56.400 0.006 0.000 0.976 1449 E CB 0.000 29.703 29.700 0.006 0.000 0.812 1450 K N 2.721 123.131 120.400 0.018 0.000 2.276 1450 K HA 0.346 4.661 4.320 -0.007 0.000 0.283 1450 K C -0.054 176.569 176.600 0.038 0.000 1.044 1450 K CA -0.232 56.075 56.287 0.034 0.000 0.944 1450 K CB 0.707 33.227 32.500 0.034 0.000 1.012 1450 K HN 0.340 nan 8.250 nan 0.000 0.472 1451 L N 1.507 122.769 121.223 0.065 0.000 2.418 1451 L HA 0.079 4.415 4.340 -0.007 0.000 0.265 1451 L C 0.914 177.799 176.870 0.024 0.000 1.143 1451 L CA -0.214 54.660 54.840 0.057 0.000 0.809 1451 L CB 1.249 43.360 42.059 0.086 0.000 1.124 1451 L HN 0.594 nan 8.230 nan 0.000 0.456 1452 S N 2.950 118.634 115.700 -0.027 0.000 2.515 1452 S HA 0.137 4.603 4.470 -0.007 0.000 0.285 1452 S C -2.136 172.315 174.600 -0.248 0.000 1.265 1452 S CA -1.133 57.011 58.200 -0.094 0.000 1.079 1452 S CB 0.246 63.409 63.200 -0.062 0.000 0.877 1452 S HN 0.263 nan 8.310 nan 0.000 0.493 1453 P HA 0.056 nan 4.420 nan 0.000 0.265 1453 P C -0.063 176.955 177.300 -0.471 0.000 1.187 1453 P CA -0.118 62.385 63.100 -0.994 0.000 0.766 1453 P CB 0.362 31.710 31.700 -0.588 0.000 0.820 1454 N N 2.792 121.287 118.700 -0.341 0.000 2.371 1454 N HA 0.121 4.857 4.740 -0.007 0.000 0.243 1454 N C -2.209 173.276 175.510 -0.041 0.000 1.287 1454 N CA -1.064 51.955 53.050 -0.052 0.000 0.911 1454 N CB -0.733 37.818 38.487 0.107 0.000 1.142 1454 N HN 0.259 nan 8.380 nan 0.000 0.451 1455 P HA 0.094 nan 4.420 nan 0.000 0.265 1455 P C -1.801 175.514 177.300 0.026 0.000 1.193 1455 P CA -0.744 62.357 63.100 0.003 0.000 0.765 1455 P CB 0.113 31.819 31.700 0.011 0.000 0.823 1456 P HA -0.170 nan 4.420 nan 0.000 0.219 1456 P C 0.896 178.221 177.300 0.043 0.000 1.146 1456 P CA 1.372 64.498 63.100 0.043 0.000 0.808 1456 P CB -0.038 31.681 31.700 0.032 0.000 0.779 1457 N N -0.811 117.908 118.700 0.031 0.000 2.244 1457 N HA -0.101 4.634 4.740 -0.007 0.000 0.183 1457 N C 1.549 177.080 175.510 0.035 0.000 1.016 1457 N CA 0.656 53.723 53.050 0.028 0.000 0.866 1457 N CB -0.970 37.528 38.487 0.019 0.000 0.980 1457 N HN 0.131 nan 8.380 nan 0.000 0.430 1458 L N 1.075 122.325 121.223 0.045 0.000 2.044 1458 L HA -0.025 4.311 4.340 -0.007 0.000 0.205 1458 L C 1.900 178.816 176.870 0.077 0.000 1.075 1458 L CA 1.688 56.562 54.840 0.057 0.000 0.747 1458 L CB -1.207 40.889 42.059 0.062 0.000 0.903 1458 L HN 0.034 nan 8.230 nan 0.000 0.435 1459 T N -0.113 114.498 114.554 0.095 0.000 2.665 1459 T HA -0.239 4.106 4.350 -0.007 0.000 0.268 1459 T C 1.897 176.644 174.700 0.078 0.000 1.035 1459 T CA 1.923 64.088 62.100 0.110 0.000 1.151 1459 T CB -0.219 68.729 68.868 0.133 0.000 0.862 1459 T HN 0.335 nan 8.240 nan 0.000 0.438 1460 K N 0.794 121.229 120.400 0.058 0.000 2.063 1460 K HA -0.101 4.215 4.320 -0.007 0.000 0.208 1460 K C 2.468 179.087 176.600 0.032 0.000 1.048 1460 K CA 1.265 57.576 56.287 0.041 0.000 0.928 1460 K CB -0.115 32.404 32.500 0.030 0.000 0.713 1460 K HN 0.292 nan 8.250 nan 0.000 0.442 1461 K N 0.371 120.789 120.400 0.030 0.000 2.097 1461 K HA -0.045 4.271 4.320 -0.007 0.000 0.205 1461 K C 2.175 178.786 176.600 0.017 0.000 1.050 1461 K CA 1.286 57.581 56.287 0.013 0.000 0.938 1461 K CB -0.047 32.458 32.500 0.008 0.000 0.718 1461 K HN 0.117 nan 8.250 nan 0.000 0.442 1462 M N 0.759 120.391 119.600 0.054 0.000 2.080 1462 M HA -0.226 4.250 4.480 -0.007 0.000 0.260 1462 M C 2.015 178.364 176.300 0.082 0.000 1.068 1462 M CA 1.772 57.123 55.300 0.085 0.000 1.109 1462 M CB -0.271 32.416 32.600 0.145 0.000 1.342 1462 M HN 0.021 nan 8.290 nan 0.000 0.405 1463 K N 0.336 120.779 120.400 0.070 0.000 2.057 1463 K HA -0.136 4.180 4.320 -0.007 0.000 0.207 1463 K C 1.963 178.581 176.600 0.030 0.000 1.049 1463 K CA 1.341 57.663 56.287 0.058 0.000 0.931 1463 K CB -0.098 32.431 32.500 0.047 0.000 0.714 1463 K HN 0.301 nan 8.250 nan 0.000 0.440 1464 K N 0.604 121.011 120.400 0.011 0.000 2.097 1464 K HA -0.094 4.221 4.320 -0.007 0.000 0.206 1464 K C 2.089 178.668 176.600 -0.034 0.000 1.049 1464 K CA 1.215 57.495 56.287 -0.011 0.000 0.933 1464 K CB -0.138 32.352 32.500 -0.017 0.000 0.717 1464 K HN 0.099 nan 8.250 nan 0.000 0.442 1465 I N 0.557 121.095 120.570 -0.054 0.000 2.142 1465 I HA -0.274 3.892 4.170 -0.007 0.000 0.240 1465 I C 2.227 178.311 176.117 -0.055 0.000 1.078 1465 I CA 1.083 62.308 61.300 -0.125 0.000 1.343 1465 I CB -0.278 37.578 38.000 -0.241 0.000 1.046 1465 I HN -0.080 nan 8.210 nan 0.000 0.405 1466 V N 0.697 120.634 119.914 0.039 0.000 2.343 1466 V HA -0.287 3.829 4.120 -0.007 0.000 0.247 1466 V C 2.072 178.154 176.094 -0.019 0.000 1.051 1466 V CA 1.935 64.288 62.300 0.088 0.000 1.036 1466 V CB -0.689 31.243 31.823 0.182 0.000 0.654 1466 V HN 0.394 nan 8.190 nan 0.000 0.451 1467 D N 0.557 120.948 120.400 -0.015 0.000 2.123 1467 D HA -0.157 4.479 4.640 -0.007 0.000 0.196 1467 D C 2.209 178.481 176.300 -0.046 0.000 0.992 1467 D CA 1.772 55.751 54.000 -0.036 0.000 0.833 1467 D CB -0.326 40.465 40.800 -0.016 0.000 0.954 1467 D HN 0.454 nan 8.370 nan 0.000 0.455 1468 A N 0.349 123.148 122.820 -0.035 0.000 1.930 1468 A HA -0.093 4.223 4.320 -0.007 0.000 0.217 1468 A C 2.511 180.096 177.584 0.002 0.000 1.175 1468 A CA 0.970 52.998 52.037 -0.015 0.000 0.627 1468 A CB -0.569 18.416 19.000 -0.026 0.000 0.815 1468 A HN 0.146 nan 8.150 nan 0.000 0.443 1469 V N 0.201 120.096 119.914 -0.031 0.000 2.358 1469 V HA -0.249 3.867 4.120 -0.007 0.000 0.246 1469 V C 2.402 178.442 176.094 -0.089 0.000 1.047 1469 V CA 1.936 64.226 62.300 -0.017 0.000 1.035 1469 V CB -0.635 31.228 31.823 0.067 0.000 0.658 1469 V HN 0.569 nan 8.190 nan 0.000 0.452 1470 I N -0.305 120.118 120.570 -0.245 0.000 2.226 1470 I HA -0.259 3.907 4.170 -0.007 0.000 0.245 1470 I C 2.376 178.434 176.117 -0.099 0.000 1.100 1470 I CA 1.671 62.785 61.300 -0.310 0.000 1.374 1470 I CB -0.323 37.467 38.000 -0.350 0.000 1.057 1470 I HN 0.258 nan 8.210 nan 0.000 0.413 1471 K N -0.224 120.151 120.400 -0.041 0.000 2.432 1471 K HA -0.102 4.214 4.320 -0.007 0.000 0.196 1471 K C 0.385 177.005 176.600 0.033 0.000 1.038 1471 K CA 0.042 56.324 56.287 -0.008 0.000 0.986 1471 K CB -0.109 32.383 32.500 -0.012 0.000 0.782 1471 K HN 0.173 nan 8.250 nan 0.000 0.485 1472 Y N 2.718 122.995 120.300 -0.037 0.000 2.620 1472 Y HA -0.096 4.450 4.550 -0.006 0.000 0.330 1472 Y C -0.370 175.531 175.900 0.001 0.000 1.186 1472 Y CA 0.492 58.586 58.100 -0.011 0.000 1.467 1472 Y CB 0.386 38.849 38.460 0.005 0.000 1.262 1472 Y HN -0.192 nan 8.280 nan 0.000 0.550 1473 K N 4.869 124.913 120.400 -0.593 0.000 2.316 1473 K HA 0.166 4.482 4.320 -0.007 0.000 0.251 1473 K C -1.353 174.916 176.600 -0.552 0.000 0.934 1473 K CA -1.128 54.923 56.287 -0.393 0.000 0.802 1473 K CB 1.533 33.895 32.500 -0.229 0.000 1.171 1473 K HN 0.650 nan 8.250 nan 0.000 0.426 1474 D N 1.159 121.423 120.400 -0.227 0.000 2.472 1474 D HA -0.076 4.560 4.640 -0.007 0.000 0.248 1474 D C 1.157 177.382 176.300 -0.126 0.000 1.174 1474 D CA 0.435 54.367 54.000 -0.115 0.000 0.883 1474 D CB 0.871 41.668 40.800 -0.005 0.000 1.149 1474 D HN 0.501 nan 8.370 nan 0.000 0.488 1475 S N 2.195 117.828 115.700 -0.111 0.000 2.368 1475 S HA -0.239 4.227 4.470 -0.007 0.000 0.225 1475 S C 1.967 176.540 174.600 -0.045 0.000 1.030 1475 S CA 1.342 59.492 58.200 -0.083 0.000 0.999 1475 S CB -0.631 62.535 63.200 -0.056 0.000 0.844 1475 S HN 0.534 nan 8.310 nan 0.000 0.459 1476 S N 2.476 118.162 115.700 -0.024 0.000 2.345 1476 S HA -0.094 4.372 4.470 -0.007 0.000 0.220 1476 S C 2.137 176.728 174.600 -0.016 0.000 1.031 1476 S CA 1.363 59.556 58.200 -0.012 0.000 0.996 1476 S CB -1.082 62.119 63.200 0.001 0.000 0.882 1476 S HN 0.863 nan 8.310 nan 0.000 0.445 1477 S N -0.197 115.493 115.700 -0.016 0.000 2.503 1477 S HA 0.489 4.954 4.470 -0.007 0.000 0.215 1477 S C 1.702 176.287 174.600 -0.025 0.000 1.003 1477 S CA 0.577 58.768 58.200 -0.014 0.000 0.910 1477 S CB -0.245 62.953 63.200 -0.004 0.000 0.790 1477 S HN 1.541 nan 8.310 nan 0.000 0.514 1478 G N 1.799 110.574 108.800 -0.042 0.000 2.184 1478 G HA2 -0.343 3.613 3.960 -0.007 0.000 0.264 1478 G HA3 -0.343 3.613 3.960 -0.007 0.000 0.264 1478 G C 0.146 175.017 174.900 -0.049 0.000 0.975 1478 G CA 0.253 45.321 45.100 -0.053 0.000 0.642 1478 G HN 0.767 nan 8.290 nan 0.000 0.536 1479 R N 0.964 121.444 120.500 -0.033 0.000 2.522 1479 R HA 0.296 4.632 4.340 -0.007 0.000 0.284 1479 R C 0.627 176.917 176.300 -0.018 0.000 1.032 1479 R CA 0.010 56.099 56.100 -0.018 0.000 1.049 1479 R CB 0.236 30.537 30.300 0.002 0.000 0.956 1479 R HN 0.428 nan 8.270 nan 0.000 0.422 1480 Q N 4.573 124.367 119.800 -0.011 0.000 2.323 1480 Q HA 0.014 4.350 4.340 -0.007 0.000 0.257 1480 Q C 0.441 176.472 176.000 0.052 0.000 1.022 1480 Q CA -0.496 55.312 55.803 0.008 0.000 0.919 1480 Q CB 0.858 29.593 28.738 -0.005 0.000 1.220 1480 Q HN 0.678 nan 8.270 nan 0.000 0.427 1481 L N 3.073 124.372 121.223 0.128 0.000 2.079 1481 L HA -0.220 4.116 4.340 -0.007 0.000 0.210 1481 L C 2.370 179.360 176.870 0.200 0.000 1.081 1481 L CA 2.160 57.111 54.840 0.186 0.000 0.752 1481 L CB -0.815 41.424 42.059 0.301 0.000 0.896 1481 L HN 0.775 nan 8.230 nan 0.000 0.433 1482 S N -0.708 115.122 115.700 0.217 0.000 2.515 1482 S HA -0.141 4.324 4.470 -0.007 0.000 0.231 1482 S C 1.674 176.374 174.600 0.167 0.000 0.987 1482 S CA 0.637 59.025 58.200 0.314 0.000 0.936 1482 S CB -0.555 62.684 63.200 0.064 0.000 0.766 1482 S HN 0.673 nan 8.310 nan 0.000 0.528 1483 E N 2.142 122.358 120.200 0.026 0.000 2.204 1483 E HA -0.141 4.204 4.350 -0.007 0.000 0.195 1483 E C 1.772 178.328 176.600 -0.074 0.000 0.990 1483 E CA 1.393 57.786 56.400 -0.012 0.000 0.821 1483 E CB -0.759 28.925 29.700 -0.026 0.000 0.750 1483 E HN 0.602 nan 8.360 nan 0.000 0.477 1484 V N -2.324 117.433 119.914 -0.262 0.000 3.573 1484 V HA 0.128 4.244 4.120 -0.007 0.000 0.270 1484 V C 1.206 177.063 176.094 -0.395 0.000 1.221 1484 V CA 0.678 62.736 62.300 -0.403 0.000 1.163 1484 V CB -0.981 30.486 31.823 -0.593 0.000 0.847 1484 V HN 0.273 nan 8.190 nan 0.000 0.468 1485 F N -0.888 119.148 119.950 0.143 0.000 2.661 1485 F HA 0.450 4.975 4.527 -0.003 0.000 0.306 1485 F C 1.844 177.778 175.800 0.222 0.000 1.094 1485 F CA -0.417 57.672 58.000 0.149 0.000 1.254 1485 F CB 0.448 39.573 39.000 0.209 0.000 1.040 1485 F HN 0.039 nan 8.300 nan 0.000 0.562 1486 I N 0.070 120.835 120.570 0.324 0.000 2.202 1486 I HA -0.153 4.013 4.170 -0.007 0.000 0.242 1486 I C 0.904 177.124 176.117 0.172 0.000 1.091 1486 I CA 1.569 63.036 61.300 0.278 0.000 1.368 1486 I CB -0.713 37.381 38.000 0.157 0.000 1.058 1486 I HN 0.184 nan 8.210 nan 0.000 0.410 1487 Q N 0.809 120.668 119.800 0.097 0.000 2.292 1487 Q HA 0.420 4.756 4.340 -0.007 0.000 0.270 1487 Q C -0.999 175.002 176.000 0.001 0.000 1.024 1487 Q CA -0.518 55.313 55.803 0.047 0.000 0.768 1487 Q CB 1.952 30.707 28.738 0.028 0.000 1.250 1487 Q HN 0.175 nan 8.270 nan 0.000 0.447 1488 L N 5.472 126.685 121.223 -0.017 0.000 2.506 1488 L HA 0.213 4.548 4.340 -0.007 0.000 0.281 1488 L C -1.727 175.091 176.870 -0.087 0.000 1.228 1488 L CA -1.199 53.579 54.840 -0.103 0.000 0.850 1488 L CB -0.026 42.007 42.059 -0.044 0.000 1.110 1488 L HN 0.564 nan 8.230 nan 0.000 0.496 1489 P HA 0.090 nan 4.420 nan 0.000 0.274 1489 P C -0.687 176.644 177.300 0.051 0.000 1.231 1489 P CA -0.573 62.478 63.100 -0.082 0.000 0.790 1489 P CB 1.001 32.608 31.700 -0.155 0.000 0.951 1490 S N 1.285 117.002 115.700 0.029 0.000 2.593 1490 S HA 0.155 4.621 4.470 -0.007 0.000 0.269 1490 S C 1.332 175.923 174.600 -0.014 0.000 1.334 1490 S CA -0.405 57.789 58.200 -0.009 0.000 1.015 1490 S CB 0.786 63.964 63.200 -0.037 0.000 0.912 1490 S HN 0.460 nan 8.310 nan 0.000 0.541 1491 R N 1.080 121.414 120.500 -0.278 0.000 2.115 1491 R HA -0.021 4.314 4.340 -0.007 0.000 0.230 1491 R C 2.187 178.430 176.300 -0.094 0.000 1.111 1491 R CA 1.362 57.245 56.100 -0.362 0.000 0.976 1491 R CB -0.224 29.715 30.300 -0.601 0.000 0.870 1491 R HN 0.756 nan 8.270 nan 0.000 0.445 1492 K N 0.103 120.457 120.400 -0.077 0.000 2.026 1492 K HA -0.184 4.132 4.320 -0.007 0.000 0.208 1492 K C 1.911 178.518 176.600 0.012 0.000 1.048 1492 K CA 1.895 58.167 56.287 -0.026 0.000 0.929 1492 K CB 0.025 32.507 32.500 -0.029 0.000 0.713 1492 K HN 0.223 nan 8.250 nan 0.000 0.439 1493 E N 0.052 120.264 120.200 0.020 0.000 2.028 1493 E HA -0.051 4.295 4.350 -0.007 0.000 0.191 1493 E C 0.454 177.100 176.600 0.077 0.000 0.988 1493 E CA 0.794 57.219 56.400 0.041 0.000 0.799 1493 E CB 0.265 29.984 29.700 0.031 0.000 0.755 1493 E HN 0.092 nan 8.360 nan 0.000 0.447 1494 L N 1.227 122.519 121.223 0.116 0.000 2.594 1494 L HA 0.204 4.540 4.340 -0.007 0.000 0.245 1494 L C -1.985 175.045 176.870 0.267 0.000 1.460 1494 L CA -1.254 53.690 54.840 0.173 0.000 0.865 1494 L CB 1.259 43.389 42.059 0.119 0.000 1.131 1494 L HN 0.033 nan 8.230 nan 0.000 0.506 1495 P HA -0.188 nan 4.420 nan 0.000 0.218 1495 P C 0.899 178.350 177.300 0.253 0.000 1.148 1495 P CA 1.295 64.522 63.100 0.211 0.000 0.822 1495 P CB 0.461 32.231 31.700 0.116 0.000 0.784 1496 E N -1.426 118.915 120.200 0.234 0.000 2.204 1496 E HA -0.198 4.148 4.350 -0.007 0.000 0.194 1496 E C 2.057 178.809 176.600 0.254 0.000 0.989 1496 E CA 0.616 57.158 56.400 0.237 0.000 0.824 1496 E CB -0.600 29.253 29.700 0.255 0.000 0.756 1496 E HN 0.296 nan 8.360 nan 0.000 0.477 1497 Y N 0.142 120.464 120.300 0.036 0.000 2.145 1497 Y HA -0.288 4.258 4.550 -0.006 0.000 0.286 1497 Y C 1.506 177.207 175.900 -0.332 0.000 1.145 1497 Y CA 1.667 59.517 58.100 -0.416 0.000 1.148 1497 Y CB -0.146 37.795 38.460 -0.866 0.000 0.981 1497 Y HN 0.039 nan 8.280 nan 0.000 0.507 1498 Y N 0.350 120.702 120.300 0.086 0.000 2.583 1498 Y HA -0.054 4.491 4.550 -0.009 0.000 0.293 1498 Y C 2.089 177.984 175.900 -0.009 0.000 1.157 1498 Y CA 0.974 59.096 58.100 0.035 0.000 1.315 1498 Y CB -0.300 38.204 38.460 0.073 0.000 1.021 1498 Y HN 0.262 nan 8.280 nan 0.000 0.536 1499 E N -0.078 120.190 120.200 0.113 0.000 2.112 1499 E HA -0.116 4.229 4.350 -0.007 0.000 0.190 1499 E C 2.412 179.014 176.600 0.004 0.000 0.979 1499 E CA 1.317 57.757 56.400 0.066 0.000 0.814 1499 E CB -0.127 29.622 29.700 0.081 0.000 0.762 1499 E HN 0.479 nan 8.360 nan 0.000 0.460 1500 L N 0.320 121.514 121.223 -0.048 0.000 2.298 1500 L HA 0.180 4.516 4.340 -0.007 0.000 0.209 1500 L C 1.224 177.990 176.870 -0.173 0.000 1.084 1500 L CA 0.638 55.432 54.840 -0.077 0.000 0.816 1500 L CB -0.130 41.922 42.059 -0.013 0.000 0.967 1500 L HN -0.033 nan 8.230 nan 0.000 0.460 1501 I N 1.288 121.653 120.570 -0.341 0.000 2.330 1501 I HA 0.478 4.644 4.170 -0.007 0.000 0.286 1501 I C 1.586 177.579 176.117 -0.207 0.000 1.025 1501 I CA 0.117 61.187 61.300 -0.384 0.000 1.197 1501 I CB 0.471 37.980 38.000 -0.818 0.000 1.358 1501 I HN 0.390 nan 8.210 nan 0.000 0.467 1502 R N 5.536 125.968 120.500 -0.113 0.000 2.161 1502 R HA 0.113 4.449 4.340 -0.007 0.000 0.213 1502 R C 0.958 177.245 176.300 -0.020 0.000 1.055 1502 R CA 0.976 57.050 56.100 -0.043 0.000 0.996 1502 R CB -0.224 30.057 30.300 -0.032 0.000 0.901 1502 R HN 0.536 nan 8.270 nan 0.000 0.456 1503 K N 1.226 121.601 120.400 -0.043 0.000 2.762 1503 K HA 0.287 4.602 4.320 -0.007 0.000 0.180 1503 K C -2.845 173.741 176.600 -0.023 0.000 1.067 1503 K CA -1.947 54.328 56.287 -0.020 0.000 0.973 1503 K CB 1.927 34.410 32.500 -0.027 0.000 1.290 1503 K HN 0.182 nan 8.250 nan 0.000 0.604 1504 P HA 0.075 nan 4.420 nan 0.000 0.271 1504 P C -0.986 176.324 177.300 0.018 0.000 1.218 1504 P CA -0.520 62.602 63.100 0.037 0.000 0.780 1504 P CB 1.145 32.912 31.700 0.113 0.000 0.901 1505 V N 1.848 121.751 119.914 -0.017 0.000 2.932 1505 V HA 0.575 4.690 4.120 -0.007 0.000 0.307 1505 V C -1.649 174.388 176.094 -0.095 0.000 1.147 1505 V CA -0.565 61.702 62.300 -0.055 0.000 0.951 1505 V CB 2.350 34.117 31.823 -0.093 0.000 1.031 1505 V HN 0.722 nan 8.190 nan 0.000 0.426 1506 D N 3.467 123.819 120.400 -0.080 0.000 2.614 1506 D HA 0.389 5.025 4.640 -0.007 0.000 0.264 1506 D C 0.442 176.681 176.300 -0.102 0.000 1.092 1506 D CA -0.647 53.301 54.000 -0.086 0.000 1.071 1506 D CB 0.897 41.715 40.800 0.030 0.000 1.443 1506 D HN 0.288 nan 8.370 nan 0.000 0.528 1507 F N -0.078 119.927 119.950 0.092 0.000 2.293 1507 F HA 0.031 4.557 4.527 -0.002 0.000 0.300 1507 F C 2.220 178.063 175.800 0.072 0.000 1.086 1507 F CA 0.746 58.800 58.000 0.089 0.000 1.375 1507 F CB -0.086 38.976 39.000 0.104 0.000 1.045 1507 F HN 0.164 nan 8.300 nan 0.000 0.516 1508 K N 0.479 121.005 120.400 0.209 0.000 2.057 1508 K HA -0.188 4.128 4.320 -0.007 0.000 0.207 1508 K C 1.971 178.625 176.600 0.089 0.000 1.049 1508 K CA 1.388 57.751 56.287 0.127 0.000 0.931 1508 K CB -0.163 32.389 32.500 0.085 0.000 0.714 1508 K HN 0.219 nan 8.250 nan 0.000 0.440 1509 K N 0.635 121.074 120.400 0.066 0.000 2.057 1509 K HA -0.086 4.230 4.320 -0.007 0.000 0.207 1509 K C 2.139 178.770 176.600 0.052 0.000 1.049 1509 K CA 1.149 57.456 56.287 0.034 0.000 0.931 1509 K CB -0.133 32.377 32.500 0.016 0.000 0.714 1509 K HN 0.128 nan 8.250 nan 0.000 0.440 1510 I N 1.401 122.037 120.570 0.111 0.000 2.179 1510 I HA -0.299 3.867 4.170 -0.007 0.000 0.242 1510 I C 2.175 178.424 176.117 0.219 0.000 1.088 1510 I CA 1.406 62.841 61.300 0.225 0.000 1.357 1510 I CB -0.176 37.967 38.000 0.238 0.000 1.051 1510 I HN 0.134 nan 8.210 nan 0.000 0.409 1511 K N 0.393 120.903 120.400 0.183 0.000 2.097 1511 K HA -0.248 4.068 4.320 -0.007 0.000 0.206 1511 K C 2.052 178.674 176.600 0.038 0.000 1.049 1511 K CA 1.468 57.830 56.287 0.126 0.000 0.933 1511 K CB -0.195 32.374 32.500 0.114 0.000 0.717 1511 K HN 0.339 nan 8.250 nan 0.000 0.442 1512 E N 1.228 121.433 120.200 0.008 0.000 2.058 1512 E HA -0.222 4.123 4.350 -0.007 0.000 0.194 1512 E C 1.942 178.462 176.600 -0.133 0.000 0.997 1512 E CA 1.282 57.650 56.400 -0.052 0.000 0.801 1512 E CB 0.133 29.808 29.700 -0.042 0.000 0.746 1512 E HN 0.214 nan 8.360 nan 0.000 0.450 1513 R N -0.057 120.323 120.500 -0.199 0.000 2.148 1513 R HA -0.031 4.305 4.340 -0.007 0.000 0.227 1513 R C 2.443 178.446 176.300 -0.494 0.000 1.103 1513 R CA 0.995 56.812 56.100 -0.471 0.000 0.983 1513 R CB -0.135 29.675 30.300 -0.816 0.000 0.874 1513 R HN 0.301 nan 8.270 nan 0.000 0.451 1514 I N -0.371 120.088 120.570 -0.184 0.000 2.163 1514 I HA -0.306 3.860 4.170 -0.007 0.000 0.240 1514 I C 2.809 178.842 176.117 -0.140 0.000 1.081 1514 I CA 1.071 62.368 61.300 -0.005 0.000 1.353 1514 I CB -0.264 37.820 38.000 0.140 0.000 1.054 1514 I HN 0.015 nan 8.210 nan 0.000 0.407 1515 R N 0.955 121.360 120.500 -0.159 0.000 2.096 1515 R HA -0.079 4.257 4.340 -0.007 0.000 0.235 1515 R C 1.566 177.575 176.300 -0.485 0.000 1.127 1515 R CA 1.560 57.520 56.100 -0.234 0.000 0.968 1515 R CB -0.976 29.248 30.300 -0.127 0.000 0.861 1515 R HN 0.500 nan 8.270 nan 0.000 0.440 1516 N N -0.057 118.409 118.700 -0.389 0.000 2.322 1516 N HA 0.037 4.773 4.740 -0.007 0.000 0.194 1516 N C -0.513 174.824 175.510 -0.287 0.000 1.126 1516 N CA 0.421 53.263 53.050 -0.347 0.000 0.845 1516 N CB 0.016 38.405 38.487 -0.165 0.000 0.976 1516 N HN 0.534 nan 8.380 nan 0.000 0.475 1517 H N -0.995 118.042 119.070 -0.056 0.000 2.899 1517 H HA -0.168 4.383 4.556 -0.009 0.000 0.282 1517 H C 1.356 176.650 175.328 -0.057 0.000 1.198 1517 H CA 0.977 57.006 56.048 -0.031 0.000 1.140 1517 H CB -1.441 28.317 29.762 -0.007 0.000 1.317 1517 H HN 0.378 nan 8.280 nan 0.000 0.375 1518 K N 0.566 120.898 120.400 -0.113 0.000 2.025 1518 K HA -0.040 4.275 4.320 -0.007 0.000 0.207 1518 K C 0.412 176.988 176.600 -0.041 0.000 1.049 1518 K CA 0.833 57.036 56.287 -0.141 0.000 0.933 1518 K CB 0.138 32.455 32.500 -0.306 0.000 0.714 1518 K HN 0.274 nan 8.250 nan 0.000 0.438 1519 Y N 0.996 121.323 120.300 0.045 0.000 2.465 1519 Y HA 0.047 4.588 4.550 -0.015 0.000 0.331 1519 Y C 1.124 177.061 175.900 0.061 0.000 1.102 1519 Y CA -1.006 57.122 58.100 0.046 0.000 1.358 1519 Y CB 0.698 39.188 38.460 0.049 0.000 1.213 1519 Y HN -0.033 nan 8.280 nan 0.000 0.525 1520 R N 1.187 121.810 120.500 0.205 0.000 2.397 1520 R HA 0.152 4.488 4.340 -0.007 0.000 0.241 1520 R C -0.331 176.031 176.300 0.104 0.000 0.914 1520 R CA -0.007 56.170 56.100 0.129 0.000 1.071 1520 R CB 0.070 30.422 30.300 0.088 0.000 1.116 1520 R HN 0.658 nan 8.270 nan 0.000 0.524 1521 S N -1.842 113.925 115.700 0.111 0.000 2.587 1521 S HA 0.326 4.792 4.470 -0.007 0.000 0.269 1521 S C 0.638 175.273 174.600 0.057 0.000 1.154 1521 S CA -0.867 57.375 58.200 0.071 0.000 0.824 1521 S CB 0.917 64.146 63.200 0.048 0.000 1.118 1521 S HN -0.041 nan 8.310 nan 0.000 0.462 1522 L N 1.573 122.825 121.223 0.049 0.000 2.131 1522 L HA -0.075 4.261 4.340 -0.007 0.000 0.210 1522 L C 2.808 179.699 176.870 0.034 0.000 1.092 1522 L CA 1.426 56.299 54.840 0.055 0.000 0.759 1522 L CB -0.687 41.410 42.059 0.064 0.000 0.903 1522 L HN 0.883 nan 8.230 nan 0.000 0.435 1523 N N 0.362 119.072 118.700 0.017 0.000 2.104 1523 N HA -0.233 4.503 4.740 -0.007 0.000 0.190 1523 N C 1.295 176.761 175.510 -0.075 0.000 1.024 1523 N CA 1.753 54.794 53.050 -0.014 0.000 0.853 1523 N CB 0.065 38.549 38.487 -0.004 0.000 1.008 1523 N HN 0.310 nan 8.380 nan 0.000 0.424 1524 D N 1.014 121.376 120.400 -0.064 0.000 2.097 1524 D HA -0.154 4.481 4.640 -0.007 0.000 0.195 1524 D C 2.043 178.094 176.300 -0.414 0.000 0.989 1524 D CA 0.555 54.500 54.000 -0.092 0.000 0.827 1524 D CB -0.488 40.365 40.800 0.088 0.000 0.966 1524 D HN 0.276 nan 8.370 nan 0.000 0.456 1525 L N 1.362 122.229 121.223 -0.594 0.000 2.012 1525 L HA -0.177 4.159 4.340 -0.007 0.000 0.210 1525 L C 2.153 178.693 176.870 -0.551 0.000 1.073 1525 L CA 2.023 56.294 54.840 -0.949 0.000 0.748 1525 L CB -0.725 41.084 42.059 -0.416 0.000 0.891 1525 L HN -0.003 nan 8.230 nan 0.000 0.431 1526 E N -0.380 119.614 120.200 -0.343 0.000 2.085 1526 E HA -0.295 4.051 4.350 -0.007 0.000 0.194 1526 E C 2.166 178.451 176.600 -0.525 0.000 0.994 1526 E CA 1.695 57.726 56.400 -0.616 0.000 0.801 1526 E CB -0.118 29.424 29.700 -0.263 0.000 0.743 1526 E HN 0.557 nan 8.360 nan 0.000 0.453 1527 K N 0.109 120.311 120.400 -0.329 0.000 2.057 1527 K HA -0.162 4.153 4.320 -0.007 0.000 0.207 1527 K C 1.900 178.350 176.600 -0.250 0.000 1.049 1527 K CA 1.498 57.639 56.287 -0.244 0.000 0.931 1527 K CB -0.057 32.353 32.500 -0.149 0.000 0.714 1527 K HN 0.145 nan 8.250 nan 0.000 0.440 1528 D N 0.056 120.295 120.400 -0.269 0.000 2.144 1528 D HA -0.094 4.542 4.640 -0.007 0.000 0.200 1528 D C 1.771 177.900 176.300 -0.285 0.000 0.978 1528 D CA 0.621 54.504 54.000 -0.196 0.000 0.833 1528 D CB 0.099 40.868 40.800 -0.053 0.000 0.961 1528 D HN -0.105 nan 8.370 nan 0.000 0.470 1529 V N 0.741 120.417 119.914 -0.397 0.000 2.358 1529 V HA -0.223 3.893 4.120 -0.007 0.000 0.246 1529 V C 2.381 178.232 176.094 -0.406 0.000 1.047 1529 V CA 1.087 63.127 62.300 -0.432 0.000 1.035 1529 V CB -0.307 31.191 31.823 -0.543 0.000 0.658 1529 V HN 0.238 nan 8.190 nan 0.000 0.452 1530 M N -0.729 118.629 119.600 -0.403 0.000 2.213 1530 M HA -0.107 4.369 4.480 -0.007 0.000 0.263 1530 M C 2.173 178.320 176.300 -0.254 0.000 1.062 1530 M CA 1.612 56.730 55.300 -0.305 0.000 1.105 1530 M CB -1.326 31.114 32.600 -0.267 0.000 1.385 1530 M HN 0.392 nan 8.290 nan 0.000 0.417 1531 L N 0.588 121.669 121.223 -0.236 0.000 2.027 1531 L HA -0.112 4.224 4.340 -0.007 0.000 0.206 1531 L C 2.293 179.027 176.870 -0.227 0.000 1.074 1531 L CA 1.447 56.171 54.840 -0.194 0.000 0.745 1531 L CB -1.002 40.967 42.059 -0.150 0.000 0.898 1531 L HN 0.265 nan 8.230 nan 0.000 0.433 1532 L N -1.089 119.960 121.223 -0.291 0.000 2.021 1532 L HA -0.342 3.994 4.340 -0.007 0.000 0.215 1532 L C 2.438 179.047 176.870 -0.435 0.000 1.074 1532 L CA 2.272 56.888 54.840 -0.374 0.000 0.760 1532 L CB -0.436 41.300 42.059 -0.538 0.000 0.889 1532 L HN 0.450 nan 8.230 nan 0.000 0.433 1533 C N -0.625 118.423 119.300 -0.420 0.000 2.457 1533 C HA -0.142 4.314 4.460 -0.007 0.000 0.278 1533 C C 2.687 177.493 174.990 -0.306 0.000 1.309 1533 C CA 0.894 59.667 59.018 -0.409 0.000 1.735 1533 C CB -0.848 26.700 27.740 -0.320 0.000 1.992 1533 C HN 0.664 nan 8.230 nan 0.000 0.493 1534 Q N 1.484 121.138 119.800 -0.244 0.000 2.061 1534 Q HA -0.228 4.108 4.340 -0.007 0.000 0.204 1534 Q C 1.854 177.761 176.000 -0.154 0.000 0.984 1534 Q CA 1.905 57.596 55.803 -0.186 0.000 0.846 1534 Q CB -0.269 28.378 28.738 -0.150 0.000 0.902 1534 Q HN 0.623 nan 8.270 nan 0.000 0.421 1535 N N 0.738 119.349 118.700 -0.149 0.000 2.104 1535 N HA -0.172 4.563 4.740 -0.007 0.000 0.190 1535 N C 1.699 177.205 175.510 -0.005 0.000 1.024 1535 N CA 1.547 54.537 53.050 -0.100 0.000 0.853 1535 N CB -0.658 37.772 38.487 -0.096 0.000 1.008 1535 N HN 0.399 nan 8.380 nan 0.000 0.424 1536 A N 1.007 123.810 122.820 -0.029 0.000 1.940 1536 A HA -0.188 4.127 4.320 -0.007 0.000 0.219 1536 A C 2.080 179.707 177.584 0.073 0.000 1.176 1536 A CA 1.479 53.585 52.037 0.115 0.000 0.631 1536 A CB -0.582 18.426 19.000 0.013 0.000 0.814 1536 A HN 0.397 nan 8.150 nan 0.000 0.446 1537 Q N -1.312 118.408 119.800 -0.134 0.000 2.378 1537 Q HA -0.020 4.315 4.340 -0.007 0.000 0.205 1537 Q C 1.780 177.824 176.000 0.073 0.000 0.954 1537 Q CA 1.384 57.030 55.803 -0.261 0.000 0.901 1537 Q CB 0.008 28.396 28.738 -0.583 0.000 0.981 1537 Q HN 0.658 nan 8.270 nan 0.000 0.483 1538 T N -0.302 114.284 114.554 0.054 0.000 2.939 1538 T HA -0.019 4.327 4.350 -0.007 0.000 0.254 1538 T C 1.076 175.843 174.700 0.112 0.000 1.041 1538 T CA 0.442 62.581 62.100 0.064 0.000 1.142 1538 T CB -0.112 68.754 68.868 -0.003 0.000 0.874 1538 T HN 0.228 nan 8.240 nan 0.000 0.452 1539 F N 2.288 122.234 119.950 -0.005 0.000 2.335 1539 F HA 0.268 4.790 4.527 -0.008 0.000 0.296 1539 F C 0.723 176.585 175.800 0.104 0.000 1.091 1539 F CA 0.192 58.201 58.000 0.016 0.000 1.399 1539 F CB 0.060 39.079 39.000 0.032 0.000 1.067 1539 F HN -0.008 nan 8.300 nan 0.000 0.520 1540 N N 0.912 119.707 118.700 0.158 0.000 2.472 1540 N HA 0.329 5.065 4.740 -0.007 0.000 0.289 1540 N C -1.066 174.550 175.510 0.176 0.000 1.156 1540 N CA -0.556 52.560 53.050 0.109 0.000 0.940 1540 N CB 1.930 40.572 38.487 0.258 0.000 1.200 1540 N HN 0.008 nan 8.380 nan 0.000 0.511 1541 L N 0.764 122.013 121.223 0.043 0.000 2.350 1541 L HA 0.209 4.545 4.340 -0.007 0.000 0.275 1541 L C 1.065 177.730 176.870 -0.341 0.000 1.099 1541 L CA -0.469 54.325 54.840 -0.077 0.000 0.808 1541 L CB 0.732 42.728 42.059 -0.104 0.000 1.149 1541 L HN 0.489 nan 8.230 nan 0.000 0.442 1542 E N 1.551 121.300 120.200 -0.752 0.000 2.568 1542 E HA 0.017 4.362 4.350 -0.007 0.000 0.262 1542 E C 1.063 177.329 176.600 -0.557 0.000 0.961 1542 E CA 1.103 56.740 56.400 -1.271 0.000 0.945 1542 E CB 0.293 29.530 29.700 -0.771 0.000 0.924 1542 E HN 0.790 nan 8.360 nan 0.000 0.467 1543 G N 2.925 111.470 108.800 -0.425 0.000 2.225 1543 G HA2 -0.344 3.612 3.960 -0.007 0.000 0.254 1543 G HA3 -0.344 3.612 3.960 -0.007 0.000 0.254 1543 G C 0.236 175.100 174.900 -0.060 0.000 0.988 1543 G CA 0.415 45.424 45.100 -0.151 0.000 0.625 1543 G HN 0.921 nan 8.290 nan 0.000 0.527 1544 S N -0.030 115.640 115.700 -0.050 0.000 2.585 1544 S HA 0.587 5.053 4.470 -0.007 0.000 0.273 1544 S C 1.599 176.263 174.600 0.106 0.000 1.339 1544 S CA 0.165 58.386 58.200 0.036 0.000 1.028 1544 S CB 1.888 65.121 63.200 0.055 0.000 0.906 1544 S HN 1.064 nan 8.310 nan 0.000 0.528 1545 L N 1.902 123.178 121.223 0.087 0.000 1.990 1545 L HA -0.121 4.215 4.340 -0.007 0.000 0.213 1545 L C 2.263 179.223 176.870 0.150 0.000 1.072 1545 L CA 1.756 56.655 54.840 0.100 0.000 0.755 1545 L CB -0.440 41.657 42.059 0.063 0.000 0.889 1545 L HN 0.859 nan 8.230 nan 0.000 0.432 1546 I N -1.607 119.057 120.570 0.158 0.000 2.252 1546 I HA -0.327 3.839 4.170 -0.007 0.000 0.245 1546 I C 2.405 178.728 176.117 0.343 0.000 1.102 1546 I CA 1.392 62.819 61.300 0.211 0.000 1.385 1546 I CB -0.456 37.650 38.000 0.177 0.000 1.064 1546 I HN 0.346 nan 8.210 nan 0.000 0.414 1547 Y N 2.126 122.526 120.300 0.167 0.000 2.128 1547 Y HA -0.273 4.274 4.550 -0.005 0.000 0.284 1547 Y C 2.534 178.509 175.900 0.125 0.000 1.154 1547 Y CA 1.714 59.899 58.100 0.140 0.000 1.149 1547 Y CB -0.149 38.361 38.460 0.083 0.000 0.976 1547 Y HN 0.115 nan 8.280 nan 0.000 0.505 1548 E N -0.040 120.415 120.200 0.426 0.000 2.152 1548 E HA -0.159 4.187 4.350 -0.007 0.000 0.192 1548 E C 1.772 178.497 176.600 0.208 0.000 0.983 1548 E CA 1.200 57.785 56.400 0.309 0.000 0.818 1548 E CB -0.320 29.512 29.700 0.219 0.000 0.758 1548 E HN 0.578 nan 8.360 nan 0.000 0.467 1549 D N 0.504 121.038 120.400 0.223 0.000 2.144 1549 D HA -0.119 4.517 4.640 -0.007 0.000 0.199 1549 D C 2.099 178.545 176.300 0.243 0.000 0.984 1549 D CA 1.575 55.715 54.000 0.234 0.000 0.834 1549 D CB -0.227 40.723 40.800 0.249 0.000 0.955 1549 D HN 0.174 nan 8.370 nan 0.000 0.465 1550 S N 0.275 116.116 115.700 0.233 0.000 2.383 1550 S HA -0.113 4.352 4.470 -0.007 0.000 0.227 1550 S C 2.115 176.690 174.600 -0.042 0.000 1.026 1550 S CA 0.452 58.679 58.200 0.046 0.000 0.981 1550 S CB -0.345 62.778 63.200 -0.130 0.000 0.818 1550 S HN 0.122 nan 8.310 nan 0.000 0.472 1551 I N 1.858 122.408 120.570 -0.033 0.000 2.163 1551 I HA -0.111 4.054 4.170 -0.007 0.000 0.243 1551 I C 2.548 178.670 176.117 0.007 0.000 1.085 1551 I CA 1.035 62.319 61.300 -0.026 0.000 1.347 1551 I CB -1.379 36.642 38.000 0.035 0.000 1.044 1551 I HN 0.255 nan 8.210 nan 0.000 0.408 1552 V N 0.962 120.904 119.914 0.048 0.000 2.343 1552 V HA -0.245 3.871 4.120 -0.007 0.000 0.247 1552 V C 2.593 178.672 176.094 -0.026 0.000 1.051 1552 V CA 1.335 63.651 62.300 0.028 0.000 1.036 1552 V CB -0.528 31.345 31.823 0.083 0.000 0.654 1552 V HN 0.339 nan 8.190 nan 0.000 0.451 1553 L N -0.523 120.713 121.223 0.022 0.000 2.127 1553 L HA -0.262 4.074 4.340 -0.007 0.000 0.211 1553 L C 2.706 179.589 176.870 0.023 0.000 1.089 1553 L CA 1.552 56.410 54.840 0.029 0.000 0.757 1553 L CB -0.534 41.604 42.059 0.132 0.000 0.899 1553 L HN 0.424 nan 8.230 nan 0.000 0.434 1554 Q N -0.432 119.359 119.800 -0.014 0.000 2.061 1554 Q HA -0.222 4.114 4.340 -0.007 0.000 0.204 1554 Q C 2.454 178.470 176.000 0.026 0.000 0.984 1554 Q CA 2.188 57.980 55.803 -0.020 0.000 0.846 1554 Q CB -0.197 28.505 28.738 -0.060 0.000 0.902 1554 Q HN 0.627 nan 8.270 nan 0.000 0.421 1555 S N -0.128 115.566 115.700 -0.009 0.000 2.383 1555 S HA -0.105 4.361 4.470 -0.007 0.000 0.227 1555 S C 2.112 176.683 174.600 -0.048 0.000 1.026 1555 S CA 1.164 59.353 58.200 -0.018 0.000 0.981 1555 S CB -0.626 62.555 63.200 -0.031 0.000 0.818 1555 S HN 0.150 nan 8.310 nan 0.000 0.472 1556 V N 1.294 121.134 119.914 -0.124 0.000 2.295 1556 V HA -0.117 3.999 4.120 -0.007 0.000 0.246 1556 V C 2.144 178.199 176.094 -0.065 0.000 1.049 1556 V CA 2.119 64.287 62.300 -0.219 0.000 1.024 1556 V CB -1.121 30.423 31.823 -0.465 0.000 0.648 1556 V HN 0.536 nan 8.190 nan 0.000 0.447 1557 F N 1.369 121.262 119.950 -0.096 0.000 2.091 1557 F HA -0.255 4.271 4.527 -0.001 0.000 0.299 1557 F C 2.466 178.235 175.800 -0.052 0.000 1.103 1557 F CA 2.429 60.398 58.000 -0.051 0.000 1.228 1557 F CB -0.601 38.381 39.000 -0.030 0.000 0.984 1557 F HN 0.108 nan 8.300 nan 0.000 0.477 1558 T N -0.546 114.122 114.554 0.190 0.000 2.708 1558 T HA -0.180 4.166 4.350 -0.007 0.000 0.266 1558 T C 2.188 176.864 174.700 -0.041 0.000 1.037 1558 T CA 1.765 63.923 62.100 0.097 0.000 1.146 1558 T CB -0.493 68.430 68.868 0.092 0.000 0.865 1558 T HN 0.261 nan 8.240 nan 0.000 0.435 1559 S N 0.740 116.409 115.700 -0.053 0.000 2.368 1559 S HA -0.063 4.403 4.470 -0.007 0.000 0.225 1559 S C 2.307 176.846 174.600 -0.101 0.000 1.030 1559 S CA 0.748 58.910 58.200 -0.065 0.000 0.999 1559 S CB -0.443 62.722 63.200 -0.058 0.000 0.844 1559 S HN 0.256 nan 8.310 nan 0.000 0.459 1560 V N 1.946 121.768 119.914 -0.153 0.000 2.358 1560 V HA -0.134 3.982 4.120 -0.007 0.000 0.246 1560 V C 2.508 178.464 176.094 -0.230 0.000 1.047 1560 V CA 1.751 63.945 62.300 -0.176 0.000 1.035 1560 V CB -0.608 31.096 31.823 -0.198 0.000 0.658 1560 V HN 0.393 nan 8.190 nan 0.000 0.452 1561 R N -0.120 120.164 120.500 -0.360 0.000 2.091 1561 R HA -0.238 4.098 4.340 -0.007 0.000 0.238 1561 R C 2.329 178.534 176.300 -0.159 0.000 1.136 1561 R CA 2.074 57.977 56.100 -0.329 0.000 0.959 1561 R CB -0.194 29.866 30.300 -0.400 0.000 0.856 1561 R HN 0.595 nan 8.270 nan 0.000 0.437 1562 Q N -0.395 119.336 119.800 -0.115 0.000 2.083 1562 Q HA -0.128 4.208 4.340 -0.007 0.000 0.198 1562 Q C 2.325 178.292 176.000 -0.056 0.000 0.969 1562 Q CA 1.620 57.385 55.803 -0.064 0.000 0.838 1562 Q CB 0.152 28.864 28.738 -0.042 0.000 0.900 1562 Q HN 0.088 nan 8.270 nan 0.000 0.436 1563 K N 0.579 120.942 120.400 -0.062 0.000 2.032 1563 K HA -0.142 4.174 4.320 -0.007 0.000 0.209 1563 K C 1.959 178.532 176.600 -0.046 0.000 1.048 1563 K CA 1.276 57.535 56.287 -0.046 0.000 0.927 1563 K CB -0.586 31.889 32.500 -0.042 0.000 0.712 1563 K HN 0.302 nan 8.250 nan 0.000 0.441 1564 I N 0.529 121.061 120.570 -0.064 0.000 2.202 1564 I HA -0.213 3.953 4.170 -0.007 0.000 0.242 1564 I C 2.618 178.709 176.117 -0.043 0.000 1.091 1564 I CA 1.554 62.820 61.300 -0.056 0.000 1.368 1564 I CB -0.248 37.706 38.000 -0.077 0.000 1.058 1564 I HN 0.373 nan 8.210 nan 0.000 0.410 1565 E N 0.688 120.859 120.200 -0.048 0.000 2.106 1565 E HA -0.222 4.123 4.350 -0.007 0.000 0.192 1565 E C 2.130 178.717 176.600 -0.022 0.000 0.984 1565 E CA 0.971 57.352 56.400 -0.031 0.000 0.806 1565 E CB -0.039 29.643 29.700 -0.030 0.000 0.750 1565 E HN 0.449 nan 8.360 nan 0.000 0.458 1566 K N 1.011 121.397 120.400 -0.024 0.000 2.097 1566 K HA -0.161 4.155 4.320 -0.007 0.000 0.206 1566 K C 2.057 178.648 176.600 -0.014 0.000 1.049 1566 K CA 1.171 57.448 56.287 -0.017 0.000 0.933 1566 K CB -0.028 32.462 32.500 -0.017 0.000 0.717 1566 K HN 0.118 nan 8.250 nan 0.000 0.442 1567 E N 0.843 121.033 120.200 -0.017 0.000 2.085 1567 E HA -0.179 4.167 4.350 -0.007 0.000 0.194 1567 E C 1.024 177.617 176.600 -0.010 0.000 0.994 1567 E CA 1.164 57.556 56.400 -0.013 0.000 0.801 1567 E CB 0.003 29.694 29.700 -0.016 0.000 0.743 1567 E HN 0.253 nan 8.360 nan 0.000 0.453 1568 D N 0.760 121.153 120.400 -0.012 0.000 2.338 1568 D HA 0.014 4.649 4.640 -0.007 0.000 0.239 1568 D C -0.497 175.800 176.300 -0.006 0.000 1.095 1568 D CA 0.444 54.439 54.000 -0.008 0.000 0.888 1568 D CB -0.247 40.548 40.800 -0.008 0.000 0.899 1568 D HN 0.054 nan 8.370 nan 0.000 0.525 1569 D N 0.000 120.396 120.400 -0.007 0.000 6.856 1569 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 1569 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1569 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 1569 D HN 0.000 nan 8.370 nan 0.000 0.683