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 2q3x_1_A DATA FIRST_RESID 1445 DATA SEQUENCE SPGPAQLVGR QXXXXXAXGD IQIGXEDKKG QLEVEVIRAR SLTQKPXXXS DATA SEQUENCE TPAPYVKVYL LENGACIAKK KTRIARKTLD PLYQQSLVFD ESPQGKVLQV DATA SEQUENCE IVWGDYGRXD HKCFXGVAQI LLEELDLSSX VIGWYKLFPP SSLVDPTLAP 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 1445 S HA 0.000 nan 4.470 nan 0.000 0.327 1445 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1445 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1445 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 1446 P HA 0.394 nan 4.420 nan 0.000 0.275 1446 P C 0.023 177.278 177.300 -0.074 0.000 1.227 1446 P CA -0.122 63.007 63.100 0.049 0.000 0.781 1446 P CB 0.305 32.074 31.700 0.114 0.000 0.906 1447 G N 2.564 111.213 108.800 -0.253 0.000 2.588 1447 G HA2 0.398 4.358 3.960 -0.000 0.000 0.281 1447 G HA3 0.398 4.358 3.960 -0.000 0.000 0.281 1447 G C -2.543 172.187 174.900 -0.283 0.000 1.236 1447 G CA -1.638 43.071 45.100 -0.651 0.000 0.969 1447 G HN 0.305 nan 8.290 nan 0.000 0.504 1448 P HA 0.227 nan 4.420 nan 0.000 0.258 1448 P C 0.421 177.840 177.300 0.198 0.000 1.187 1448 P CA 1.462 64.587 63.100 0.042 0.000 0.767 1448 P CB 0.860 32.602 31.700 0.070 0.000 0.770 1449 A N 2.534 125.434 122.820 0.133 0.000 2.860 1449 A HA -0.286 4.033 4.320 -0.000 0.000 0.267 1449 A C 0.651 178.344 177.584 0.181 0.000 1.421 1449 A CA 0.806 52.922 52.037 0.132 0.000 0.831 1449 A CB -2.515 16.547 19.000 0.103 0.000 1.041 1449 A HN 0.614 nan 8.150 nan 0.000 0.623 1450 Q N -0.711 119.234 119.800 0.241 0.000 2.337 1450 Q HA 0.532 4.872 4.340 -0.000 0.000 0.270 1450 Q C -0.257 175.839 176.000 0.160 0.000 1.002 1450 Q CA -0.120 55.851 55.803 0.279 0.000 0.888 1450 Q CB 0.322 29.267 28.738 0.344 0.000 1.222 1450 Q HN 0.644 nan 8.270 nan 0.000 0.400 1451 L N 5.344 126.645 121.223 0.130 0.000 2.257 1451 L HA 0.430 4.769 4.340 -0.000 0.000 0.290 1451 L C -0.641 176.273 176.870 0.072 0.000 1.044 1451 L CA -0.877 54.008 54.840 0.076 0.000 0.810 1451 L CB 1.233 43.321 42.059 0.047 0.000 1.193 1451 L HN 0.490 nan 8.230 nan 0.000 0.425 1452 V N 0.331 120.262 119.914 0.029 0.000 2.604 1452 V HA 0.765 4.885 4.120 -0.000 0.000 0.305 1452 V C 0.460 176.494 176.094 -0.099 0.000 1.043 1452 V CA -0.711 61.557 62.300 -0.053 0.000 0.888 1452 V CB 1.408 33.189 31.823 -0.070 0.000 0.995 1452 V HN 0.724 nan 8.190 nan 0.000 0.429 1453 G N 2.826 111.531 108.800 -0.158 0.000 2.305 1453 G HA2 0.171 4.131 3.960 -0.000 0.000 0.243 1453 G HA3 0.171 4.131 3.960 -0.000 0.000 0.243 1453 G C 0.637 175.463 174.900 -0.123 0.000 1.288 1453 G CA 0.478 45.502 45.100 -0.127 0.000 0.901 1453 G HN 1.251 nan 8.290 nan 0.000 0.516 1454 R N 1.801 122.254 120.500 -0.078 0.000 2.159 1454 R HA -0.188 4.152 4.340 -0.000 0.000 0.249 1454 R C 1.397 177.652 176.300 -0.073 0.000 1.136 1454 R CA 1.838 57.900 56.100 -0.063 0.000 0.951 1454 R CB -0.216 30.058 30.300 -0.043 0.000 0.876 1454 R HN 0.751 nan 8.270 nan 0.000 0.440 1464 D N -1.190 119.217 120.400 0.013 0.000 2.596 1464 D HA 0.682 5.322 4.640 -0.000 0.000 0.234 1464 D C -1.035 175.480 176.300 0.358 0.000 1.181 1464 D CA -0.363 53.724 54.000 0.145 0.000 0.856 1464 D CB 2.923 43.784 40.800 0.102 0.000 1.498 1464 D HN 0.523 nan 8.370 nan 0.000 0.446 1465 I N 0.553 121.364 120.570 0.403 0.000 2.619 1465 I HA 0.277 4.446 4.170 -0.000 0.000 0.292 1465 I C -1.722 174.392 176.117 -0.005 0.000 1.100 1465 I CA -0.505 60.926 61.300 0.219 0.000 1.043 1465 I CB 1.868 39.913 38.000 0.075 0.000 1.239 1465 I HN 0.259 nan 8.210 nan 0.000 0.420 1466 Q N 7.382 126.863 119.800 -0.533 0.000 2.325 1466 Q HA 0.530 4.870 4.340 -0.000 0.000 0.262 1466 Q C -1.634 174.168 176.000 -0.331 0.000 0.968 1466 Q CA -0.684 54.620 55.803 -0.831 0.000 0.877 1466 Q CB 1.321 29.086 28.738 -1.623 0.000 1.253 1466 Q HN 0.503 nan 8.270 nan 0.000 0.448 1467 I N 2.473 122.964 120.570 -0.132 0.000 2.647 1467 I HA 0.567 4.737 4.170 -0.000 0.000 0.295 1467 I C 0.363 176.468 176.117 -0.021 0.000 1.078 1467 I CA -0.456 60.804 61.300 -0.067 0.000 1.048 1467 I CB 1.743 39.695 38.000 -0.080 0.000 1.239 1467 I HN 0.751 nan 8.210 nan 0.000 0.421 1471 D N 1.691 122.100 120.400 0.015 0.000 2.454 1471 D HA 0.236 4.876 4.640 -0.000 0.000 0.225 1471 D C -1.124 175.186 176.300 0.017 0.000 1.081 1471 D CA -0.407 53.602 54.000 0.016 0.000 0.864 1471 D CB 0.823 41.629 40.800 0.010 0.000 1.040 1471 D HN 0.305 nan 8.370 nan 0.000 0.517 1472 K N 3.413 123.827 120.400 0.022 0.000 2.292 1472 K HA 0.166 4.486 4.320 -0.000 0.000 0.270 1472 K C -0.079 176.532 176.600 0.018 0.000 1.062 1472 K CA -0.704 55.594 56.287 0.019 0.000 0.916 1472 K CB 0.816 33.328 32.500 0.020 0.000 1.166 1472 K HN 0.274 nan 8.250 nan 0.000 0.458 1473 K N 1.351 121.759 120.400 0.014 0.000 3.451 1473 K HA -0.270 4.050 4.320 -0.000 0.000 0.273 1473 K C 0.717 177.326 176.600 0.016 0.000 0.944 1473 K CA 0.891 57.186 56.287 0.013 0.000 0.734 1473 K CB -1.656 30.851 32.500 0.011 0.000 1.437 1473 K HN 1.144 nan 8.250 nan 0.000 0.454 1474 G N -1.016 107.794 108.800 0.016 0.000 2.212 1474 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.266 1474 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.266 1474 G C -0.003 174.912 174.900 0.026 0.000 0.978 1474 G CA 0.688 45.799 45.100 0.018 0.000 0.632 1474 G HN 0.466 nan 8.290 nan 0.000 0.537 1475 Q N -0.534 119.286 119.800 0.034 0.000 2.309 1475 Q HA 0.675 5.015 4.340 -0.000 0.000 0.264 1475 Q C -0.383 175.655 176.000 0.063 0.000 1.008 1475 Q CA -1.069 54.767 55.803 0.054 0.000 0.853 1475 Q CB 2.343 31.115 28.738 0.056 0.000 1.314 1475 Q HN 0.313 nan 8.270 nan 0.000 0.448 1476 L N 2.045 123.323 121.223 0.092 0.000 2.360 1476 L HA 0.219 4.558 4.340 -0.000 0.000 0.276 1476 L C -0.575 176.394 176.870 0.165 0.000 1.121 1476 L CA 0.505 55.399 54.840 0.089 0.000 0.845 1476 L CB 0.714 42.785 42.059 0.020 0.000 1.143 1476 L HN 0.613 nan 8.230 nan 0.000 0.452 1477 E N 3.837 124.101 120.200 0.105 0.000 2.158 1477 E HA 0.558 4.908 4.350 -0.000 0.000 0.271 1477 E C -1.692 174.964 176.600 0.092 0.000 0.911 1477 E CA -0.778 55.684 56.400 0.104 0.000 0.767 1477 E CB 1.521 31.252 29.700 0.051 0.000 1.120 1477 E HN 0.520 nan 8.360 nan 0.000 0.405 1478 V N 4.770 124.756 119.914 0.120 0.000 2.378 1478 V HA 0.224 4.344 4.120 -0.000 0.000 0.288 1478 V C -0.342 175.772 176.094 0.032 0.000 1.016 1478 V CA -0.715 61.629 62.300 0.075 0.000 0.840 1478 V CB 1.376 33.273 31.823 0.124 0.000 0.994 1478 V HN 0.748 nan 8.190 nan 0.000 0.431 1479 E N 4.575 124.778 120.200 0.005 0.000 2.115 1479 E HA 0.433 4.783 4.350 -0.000 0.000 0.282 1479 E C -1.229 175.354 176.600 -0.027 0.000 0.987 1479 E CA -0.493 55.902 56.400 -0.008 0.000 0.797 1479 E CB 1.619 31.314 29.700 -0.010 0.000 1.086 1479 E HN 0.479 nan 8.360 nan 0.000 0.397 1480 V N 7.547 127.445 119.914 -0.027 0.000 2.334 1480 V HA 0.114 4.234 4.120 -0.000 0.000 0.267 1480 V C 1.063 177.169 176.094 0.019 0.000 1.040 1480 V CA -0.067 62.204 62.300 -0.047 0.000 0.866 1480 V CB 0.609 32.358 31.823 -0.125 0.000 1.019 1480 V HN 0.806 nan 8.190 nan 0.000 0.468 1481 I N 4.523 125.078 120.570 -0.025 0.000 2.272 1481 I HA 0.147 4.317 4.170 -0.000 0.000 0.235 1481 I C 1.124 177.282 176.117 0.068 0.000 1.071 1481 I CA 0.846 62.137 61.300 -0.015 0.000 1.374 1481 I CB 0.063 37.990 38.000 -0.121 0.000 1.121 1481 I HN 0.695 nan 8.210 nan 0.000 0.420 1482 R N 0.328 120.845 120.500 0.029 0.000 2.741 1482 R HA 0.770 5.109 4.340 -0.000 0.000 0.276 1482 R C -1.781 174.609 176.300 0.150 0.000 1.028 1482 R CA -0.884 55.298 56.100 0.136 0.000 0.865 1482 R CB 1.439 31.793 30.300 0.090 0.000 1.268 1482 R HN -0.008 nan 8.270 nan 0.000 0.475 1483 A N 0.974 123.939 122.820 0.242 0.000 2.423 1483 A HA 0.886 5.206 4.320 -0.000 0.000 0.304 1483 A C -0.954 176.786 177.584 0.261 0.000 1.104 1483 A CA -1.011 51.192 52.037 0.278 0.000 0.757 1483 A CB 1.606 20.733 19.000 0.211 0.000 1.313 1483 A HN 0.890 nan 8.150 nan 0.000 0.423 1484 R N -0.581 120.066 120.500 0.245 0.000 2.774 1484 R HA 0.699 5.039 4.340 -0.000 0.000 0.272 1484 R C -0.509 175.803 176.300 0.019 0.000 1.000 1484 R CA -0.099 56.061 56.100 0.101 0.000 0.906 1484 R CB 1.026 31.345 30.300 0.031 0.000 1.227 1484 R HN 0.943 nan 8.270 nan 0.000 0.468 1485 S N 0.193 115.886 115.700 -0.013 0.000 3.682 1485 S HA -0.137 4.333 4.470 -0.000 0.000 0.354 1485 S C 0.270 174.856 174.600 -0.023 0.000 1.034 1485 S CA 0.622 58.803 58.200 -0.031 0.000 1.084 1485 S CB -1.695 61.465 63.200 -0.066 0.000 0.903 1485 S HN 0.464 nan 8.310 nan 0.000 0.470 1486 L N 0.826 122.044 121.223 -0.009 0.000 2.464 1486 L HA 0.246 4.586 4.340 -0.000 0.000 0.264 1486 L C 1.033 177.902 176.870 -0.001 0.000 1.199 1486 L CA 0.107 54.938 54.840 -0.014 0.000 0.818 1486 L CB 0.319 42.371 42.059 -0.012 0.000 1.102 1486 L HN 0.148 nan 8.230 nan 0.000 0.473 1487 T N 1.401 115.958 114.554 0.005 0.000 2.767 1487 T HA 0.210 4.560 4.350 -0.000 0.000 0.288 1487 T C -0.185 174.563 174.700 0.079 0.000 0.963 1487 T CA -0.407 61.712 62.100 0.032 0.000 1.019 1487 T CB 1.289 70.174 68.868 0.028 0.000 0.923 1487 T HN 0.465 nan 8.240 nan 0.000 0.468 1488 Q N 2.752 122.607 119.800 0.093 0.000 2.327 1488 Q HA 0.216 4.556 4.340 -0.000 0.000 0.254 1488 Q C 0.082 176.170 176.000 0.145 0.000 0.952 1488 Q CA -0.404 55.495 55.803 0.161 0.000 0.884 1488 Q CB 0.638 29.452 28.738 0.127 0.000 1.224 1488 Q HN 0.445 nan 8.270 nan 0.000 0.422 1489 K N 4.506 125.017 120.400 0.185 0.000 2.451 1489 K HA 0.124 4.444 4.320 -0.000 0.000 0.280 1489 K C -2.021 174.571 176.600 -0.013 0.000 1.020 1489 K CA -1.232 55.060 56.287 0.008 0.000 1.008 1489 K CB 0.291 32.612 32.500 -0.299 0.000 0.917 1489 K HN 0.551 nan 8.250 nan 0.000 0.478 1495 T N 3.686 118.298 114.554 0.096 0.000 2.856 1495 T HA 0.631 4.981 4.350 -0.000 0.000 0.292 1495 T C -2.388 172.236 174.700 -0.127 0.000 0.980 1495 T CA -0.832 61.282 62.100 0.024 0.000 1.091 1495 T CB 0.873 69.743 68.868 0.004 0.000 0.936 1495 T HN 0.588 nan 8.240 nan 0.000 0.503 1496 P HA 0.462 nan 4.420 nan 0.000 0.278 1496 P C -1.453 175.698 177.300 -0.249 0.000 1.266 1496 P CA -0.811 61.904 63.100 -0.641 0.000 0.807 1496 P CB 0.760 31.744 31.700 -1.194 0.000 1.094 1497 A N 2.158 124.892 122.820 -0.143 0.000 2.322 1497 A HA 0.579 4.899 4.320 -0.000 0.000 0.327 1497 A C -2.334 175.296 177.584 0.076 0.000 1.394 1497 A CA -1.688 50.342 52.037 -0.012 0.000 0.921 1497 A CB -0.021 18.996 19.000 0.028 0.000 1.153 1497 A HN 0.355 nan 8.150 nan 0.000 0.523 1498 P HA 0.530 nan 4.420 nan 0.000 0.284 1498 P C -1.306 176.220 177.300 0.377 0.000 1.258 1498 P CA -0.105 63.096 63.100 0.168 0.000 0.824 1498 P CB 0.874 32.640 31.700 0.111 0.000 1.038 1499 Y N -1.148 119.276 120.300 0.207 0.000 2.605 1499 Y HA 0.757 5.307 4.550 -0.000 0.000 0.343 1499 Y C -1.397 174.512 175.900 0.015 0.000 1.036 1499 Y CA -1.637 56.549 58.100 0.144 0.000 1.065 1499 Y CB 0.690 39.225 38.460 0.124 0.000 1.288 1499 Y HN 0.059 nan 8.280 nan 0.000 0.481 1500 V N 2.272 122.119 119.914 -0.111 0.000 2.495 1500 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 1500 V C -0.689 175.402 176.094 -0.006 0.000 1.031 1500 V CA -0.969 61.206 62.300 -0.208 0.000 0.871 1500 V CB 1.517 33.078 31.823 -0.437 0.000 0.988 1500 V HN 0.791 nan 8.190 nan 0.000 0.432 1501 K N 3.204 123.630 120.400 0.043 0.000 2.324 1501 K HA 0.778 5.098 4.320 -0.000 0.000 0.253 1501 K C -1.635 174.882 176.600 -0.139 0.000 0.932 1501 K CA -0.504 55.793 56.287 0.016 0.000 0.799 1501 K CB 2.116 34.736 32.500 0.199 0.000 1.154 1501 K HN 0.471 nan 8.250 nan 0.000 0.425 1502 V N 5.014 124.809 119.914 -0.198 0.000 2.448 1502 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 1502 V C -1.304 174.738 176.094 -0.087 0.000 1.025 1502 V CA -0.727 61.547 62.300 -0.044 0.000 0.859 1502 V CB 0.950 32.841 31.823 0.113 0.000 0.988 1502 V HN 0.653 nan 8.190 nan 0.000 0.431 1503 Y N 4.631 124.997 120.300 0.110 0.000 2.328 1503 Y HA 0.606 5.155 4.550 -0.000 0.000 0.337 1503 Y C -0.189 175.684 175.900 -0.046 0.000 0.966 1503 Y CA -0.830 57.325 58.100 0.092 0.000 1.136 1503 Y CB 1.750 40.268 38.460 0.097 0.000 1.170 1503 Y HN 0.499 nan 8.280 nan 0.000 0.470 1504 L N 5.075 126.308 121.223 0.017 0.000 2.265 1504 L HA 0.522 4.862 4.340 -0.000 0.000 0.288 1504 L C -1.421 175.436 176.870 -0.022 0.000 1.058 1504 L CA -0.443 54.298 54.840 -0.165 0.000 0.809 1504 L CB 0.329 42.136 42.059 -0.419 0.000 1.179 1504 L HN 0.516 nan 8.230 nan 0.000 0.429 1505 L N 4.793 125.999 121.223 -0.029 0.000 2.334 1505 L HA 0.588 4.928 4.340 -0.000 0.000 0.276 1505 L C -0.360 176.499 176.870 -0.017 0.000 1.014 1505 L CA -0.164 54.674 54.840 -0.002 0.000 0.815 1505 L CB 1.805 43.866 42.059 0.003 0.000 1.268 1505 L HN 0.641 nan 8.230 nan 0.000 0.428 1506 E N 2.139 122.337 120.200 -0.004 0.000 2.244 1506 E HA 0.369 4.718 4.350 -0.000 0.000 0.260 1506 E C -0.627 175.973 176.600 -0.000 0.000 0.884 1506 E CA -0.400 55.996 56.400 -0.006 0.000 0.777 1506 E CB 0.523 30.222 29.700 -0.003 0.000 1.197 1506 E HN 0.628 nan 8.360 nan 0.000 0.416 1507 N N 3.490 122.188 118.700 -0.003 0.000 2.735 1507 N HA -0.275 4.464 4.740 -0.000 0.000 0.248 1507 N C 0.645 176.155 175.510 -0.001 0.000 1.083 1507 N CA 0.582 53.631 53.050 -0.001 0.000 0.703 1507 N CB -0.870 37.618 38.487 0.001 0.000 1.005 1507 N HN 0.932 nan 8.380 nan 0.000 0.550 1508 G N -1.926 106.873 108.800 -0.002 0.000 2.205 1508 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.261 1508 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.261 1508 G C 0.161 175.062 174.900 0.002 0.000 0.980 1508 G CA 0.500 45.599 45.100 -0.002 0.000 0.632 1508 G HN 1.013 nan 8.290 nan 0.000 0.533 1509 A N -0.619 122.206 122.820 0.009 0.000 2.317 1509 A HA 0.643 4.963 4.320 -0.000 0.000 0.327 1509 A C 0.641 178.245 177.584 0.034 0.000 1.178 1509 A CA 0.290 52.339 52.037 0.020 0.000 0.817 1509 A CB 1.082 20.094 19.000 0.020 0.000 1.189 1509 A HN 1.555 nan 8.150 nan 0.000 0.489 1510 C N 4.127 123.459 119.300 0.054 0.000 2.627 1510 C HA 0.424 4.884 4.460 -0.000 0.000 0.404 1510 C C 1.502 176.546 174.990 0.091 0.000 1.340 1510 C CA 0.080 59.156 59.018 0.096 0.000 1.758 1510 C CB -1.954 25.879 27.740 0.156 0.000 2.501 1510 C HN 0.759 nan 8.230 nan 0.000 0.588 1511 I N 3.813 124.433 120.570 0.085 0.000 4.070 1511 I HA 0.556 4.726 4.170 -0.000 0.000 0.328 1511 I C 0.586 176.771 176.117 0.113 0.000 1.298 1511 I CA 0.225 61.572 61.300 0.079 0.000 1.173 1511 I CB -0.131 37.900 38.000 0.052 0.000 1.051 1511 I HN 0.661 nan 8.210 nan 0.000 0.409 1512 A N 1.891 124.807 122.820 0.161 0.000 2.599 1512 A HA 0.742 5.061 4.320 -0.000 0.000 0.294 1512 A C -1.364 176.421 177.584 0.335 0.000 1.055 1512 A CA -0.713 51.472 52.037 0.247 0.000 0.683 1512 A CB 1.336 20.558 19.000 0.371 0.000 1.278 1512 A HN 0.315 nan 8.150 nan 0.000 0.412 1513 K N 1.031 121.595 120.400 0.274 0.000 2.546 1513 K HA 0.781 5.101 4.320 -0.000 0.000 0.264 1513 K C -1.602 174.987 176.600 -0.019 0.000 0.937 1513 K CA -0.882 55.502 56.287 0.163 0.000 0.833 1513 K CB 2.106 34.610 32.500 0.008 0.000 1.378 1513 K HN 0.577 nan 8.250 nan 0.000 0.432 1514 K N 1.538 121.883 120.400 -0.091 0.000 2.532 1514 K HA 0.350 4.670 4.320 -0.000 0.000 0.265 1514 K C -1.557 174.969 176.600 -0.124 0.000 0.948 1514 K CA -1.029 55.140 56.287 -0.196 0.000 0.842 1514 K CB 2.832 35.064 32.500 -0.447 0.000 1.392 1514 K HN 0.780 nan 8.250 nan 0.000 0.436 1515 K N -0.586 119.759 120.400 -0.091 0.000 2.395 1515 K HA 0.478 4.798 4.320 -0.000 0.000 0.247 1515 K C -0.268 176.311 176.600 -0.034 0.000 0.973 1515 K CA -0.844 55.436 56.287 -0.011 0.000 0.828 1515 K CB 1.667 34.230 32.500 0.105 0.000 1.272 1515 K HN 0.619 nan 8.250 nan 0.000 0.439 1516 T N -0.907 113.637 114.554 -0.016 0.000 2.788 1516 T HA 0.305 4.655 4.350 -0.000 0.000 0.280 1516 T C 0.296 175.018 174.700 0.036 0.000 0.984 1516 T CA -0.774 61.309 62.100 -0.028 0.000 0.972 1516 T CB 0.603 69.369 68.868 -0.171 0.000 1.039 1516 T HN 0.570 nan 8.240 nan 0.000 0.530 1517 R N -0.090 120.456 120.500 0.078 0.000 2.707 1517 R HA 0.473 4.813 4.340 -0.000 0.000 0.270 1517 R C 0.390 176.796 176.300 0.177 0.000 1.083 1517 R CA -0.685 55.454 56.100 0.066 0.000 1.182 1517 R CB 0.334 30.669 30.300 0.058 0.000 1.084 1517 R HN 0.652 nan 8.270 nan 0.000 0.528 1518 I N 0.959 121.595 120.570 0.110 0.000 2.638 1518 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 1518 I C 0.111 176.333 176.117 0.175 0.000 1.088 1518 I CA 0.180 61.596 61.300 0.195 0.000 1.397 1518 I CB 0.939 38.991 38.000 0.086 0.000 1.414 1518 I HN 0.714 nan 8.210 nan 0.000 0.566 1519 A N 7.251 130.184 122.820 0.189 0.000 2.239 1519 A HA 0.553 4.873 4.320 -0.000 0.000 0.303 1519 A C 0.007 177.589 177.584 -0.004 0.000 1.114 1519 A CA -0.667 51.368 52.037 -0.004 0.000 0.871 1519 A CB 0.465 19.359 19.000 -0.176 0.000 1.201 1519 A HN 0.848 nan 8.150 nan 0.000 0.506 1520 R N -0.170 120.300 120.500 -0.050 0.000 2.652 1520 R HA 0.310 4.650 4.340 -0.000 0.000 0.272 1520 R C -0.910 175.371 176.300 -0.032 0.000 1.162 1520 R CA -0.459 55.621 56.100 -0.033 0.000 1.199 1520 R CB 0.184 30.459 30.300 -0.041 0.000 1.166 1520 R HN 0.481 nan 8.270 nan 0.000 0.597 1521 K N 0.851 121.236 120.400 -0.026 0.000 2.278 1521 K HA 0.093 4.412 4.320 -0.000 0.000 0.289 1521 K C -0.563 176.015 176.600 -0.036 0.000 1.080 1521 K CA 0.250 56.516 56.287 -0.034 0.000 0.934 1521 K CB 0.776 33.262 32.500 -0.024 0.000 1.093 1521 K HN 0.588 nan 8.250 nan 0.000 0.459 1522 T N 1.468 115.996 114.554 -0.044 0.000 2.830 1522 T HA 0.240 4.590 4.350 -0.000 0.000 0.322 1522 T C -0.132 174.550 174.700 -0.031 0.000 1.501 1522 T CA -0.758 61.321 62.100 -0.035 0.000 1.036 1522 T CB 0.753 69.595 68.868 -0.044 0.000 1.379 1522 T HN 0.455 nan 8.240 nan 0.000 0.493 1523 L N 1.640 122.853 121.223 -0.017 0.000 2.607 1523 L HA 0.401 4.740 4.340 -0.000 0.000 0.228 1523 L C -0.169 176.703 176.870 0.003 0.000 1.123 1523 L CA 0.373 55.209 54.840 -0.007 0.000 0.890 1523 L CB 0.039 42.098 42.059 0.001 0.000 1.103 1523 L HN 0.597 nan 8.230 nan 0.000 0.468 1524 D N 0.287 120.685 120.400 -0.004 0.000 2.772 1524 D HA 0.159 4.799 4.640 -0.000 0.000 0.326 1524 D C -2.422 173.864 176.300 -0.022 0.000 1.207 1524 D CA -0.927 53.079 54.000 0.011 0.000 0.777 1524 D CB 0.863 41.669 40.800 0.011 0.000 1.169 1524 D HN -0.025 nan 8.370 nan 0.000 0.506 1525 P HA 0.162 nan 4.420 nan 0.000 0.279 1525 P C -0.703 176.414 177.300 -0.306 0.000 1.239 1525 P CA -0.685 62.279 63.100 -0.227 0.000 0.789 1525 P CB 1.458 32.987 31.700 -0.285 0.000 0.933 1526 L N 4.047 125.043 121.223 -0.378 0.000 2.282 1526 L HA 0.315 4.655 4.340 -0.000 0.000 0.288 1526 L C -0.014 176.564 176.870 -0.486 0.000 1.033 1526 L CA -0.223 54.453 54.840 -0.274 0.000 0.807 1526 L CB 0.813 42.791 42.059 -0.135 0.000 1.209 1526 L HN 0.273 nan 8.230 nan 0.000 0.423 1527 Y N 0.804 121.105 120.300 0.001 0.000 2.583 1527 Y HA 0.223 4.773 4.550 -0.000 0.000 0.270 1527 Y C 0.719 176.615 175.900 -0.008 0.000 1.113 1527 Y CA 0.122 58.222 58.100 -0.000 0.000 1.307 1527 Y CB -0.201 38.259 38.460 0.001 0.000 1.369 1527 Y HN 0.578 nan 8.280 nan 0.000 0.506 1528 Q N 1.099 120.990 119.800 0.152 0.000 2.451 1528 Q HA -0.248 4.091 4.340 -0.000 0.000 0.305 1528 Q C -0.929 175.111 176.000 0.068 0.000 1.345 1528 Q CA 0.437 56.282 55.803 0.071 0.000 0.854 1528 Q CB -1.670 27.087 28.738 0.033 0.000 1.162 1528 Q HN 0.552 nan 8.270 nan 0.000 0.440 1529 Q N -0.242 119.611 119.800 0.087 0.000 2.353 1529 Q HA 0.568 4.907 4.340 -0.000 0.000 0.268 1529 Q C -0.813 175.195 176.000 0.014 0.000 1.045 1529 Q CA -0.462 55.372 55.803 0.050 0.000 0.811 1529 Q CB 2.204 30.985 28.738 0.071 0.000 1.305 1529 Q HN 0.044 nan 8.270 nan 0.000 0.447 1530 S N 2.250 117.950 115.700 -0.001 0.000 2.462 1530 S HA 0.529 4.999 4.470 -0.000 0.000 0.294 1530 S C -0.686 173.894 174.600 -0.034 0.000 1.144 1530 S CA -0.619 57.575 58.200 -0.009 0.000 1.088 1530 S CB 0.468 63.666 63.200 -0.004 0.000 1.009 1530 S HN 0.362 nan 8.310 nan 0.000 0.484 1531 L N 3.355 124.558 121.223 -0.033 0.000 2.305 1531 L HA 0.615 4.954 4.340 -0.000 0.000 0.284 1531 L C -0.877 175.934 176.870 -0.099 0.000 1.013 1531 L CA -0.880 53.894 54.840 -0.111 0.000 0.819 1531 L CB 1.447 43.440 42.059 -0.111 0.000 1.227 1531 L HN 0.286 nan 8.230 nan 0.000 0.417 1532 V N 3.312 123.111 119.914 -0.191 0.000 2.417 1532 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 1532 V C -0.330 175.626 176.094 -0.229 0.000 1.024 1532 V CA -0.389 61.853 62.300 -0.097 0.000 0.861 1532 V CB 1.516 33.310 31.823 -0.048 0.000 0.985 1532 V HN 0.382 nan 8.190 nan 0.000 0.436 1533 F N 1.909 121.847 119.950 -0.020 0.000 2.425 1533 F HA 0.429 4.955 4.527 -0.000 0.000 0.331 1533 F C 1.294 177.088 175.800 -0.010 0.000 1.085 1533 F CA -0.580 57.410 58.000 -0.016 0.000 1.028 1533 F CB 1.433 40.424 39.000 -0.014 0.000 1.177 1533 F HN 0.477 nan 8.300 nan 0.000 0.487 1534 D N 1.078 121.573 120.400 0.158 0.000 2.363 1534 D HA -0.005 4.634 4.640 -0.000 0.000 0.226 1534 D C 0.089 176.445 176.300 0.094 0.000 1.020 1534 D CA 0.786 54.840 54.000 0.090 0.000 0.892 1534 D CB 0.115 40.948 40.800 0.055 0.000 0.900 1534 D HN 0.558 nan 8.370 nan 0.000 0.531 1535 E N -0.157 120.120 120.200 0.129 0.000 2.232 1535 E HA 0.300 4.650 4.350 -0.000 0.000 0.264 1535 E C -0.127 176.502 176.600 0.049 0.000 0.973 1535 E CA -0.695 55.750 56.400 0.074 0.000 0.849 1535 E CB 1.494 31.230 29.700 0.060 0.000 1.198 1535 E HN -0.116 nan 8.360 nan 0.000 0.407 1536 S N 1.197 116.910 115.700 0.021 0.000 2.610 1536 S HA 0.281 4.751 4.470 -0.000 0.000 0.273 1536 S C -1.721 172.868 174.600 -0.019 0.000 1.274 1536 S CA -1.210 56.994 58.200 0.007 0.000 1.023 1536 S CB 0.919 64.123 63.200 0.007 0.000 0.962 1536 S HN 0.308 nan 8.310 nan 0.000 0.523 1537 P HA -0.093 nan 4.420 nan 0.000 0.223 1537 P C 0.404 177.682 177.300 -0.036 0.000 1.151 1537 P CA 0.584 63.656 63.100 -0.047 0.000 0.787 1537 P CB -0.164 31.514 31.700 -0.036 0.000 0.788 1538 Q N 0.763 120.551 119.800 -0.020 0.000 2.308 1538 Q HA 0.182 4.522 4.340 -0.000 0.000 0.313 1538 Q C 1.004 176.994 176.000 -0.016 0.000 1.075 1538 Q CA 1.055 56.850 55.803 -0.014 0.000 0.995 1538 Q CB -0.725 28.009 28.738 -0.006 0.000 1.107 1538 Q HN 0.338 nan 8.270 nan 0.000 0.380 1539 G N 3.263 112.055 108.800 -0.014 0.000 2.203 1539 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.263 1539 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.263 1539 G C -0.365 174.523 174.900 -0.020 0.000 1.012 1539 G CA 0.730 45.822 45.100 -0.013 0.000 0.749 1539 G HN 0.551 nan 8.290 nan 0.000 0.512 1540 K N -1.230 119.151 120.400 -0.032 0.000 2.258 1540 K HA 0.789 5.109 4.320 -0.000 0.000 0.236 1540 K C -0.352 176.219 176.600 -0.049 0.000 1.008 1540 K CA -0.982 55.277 56.287 -0.046 0.000 0.869 1540 K CB 2.642 35.099 32.500 -0.071 0.000 1.171 1540 K HN 0.035 nan 8.250 nan 0.000 0.447 1541 V N 1.811 121.693 119.914 -0.054 0.000 2.823 1541 V HA 0.441 4.561 4.120 -0.000 0.000 0.312 1541 V C -0.724 175.327 176.094 -0.072 0.000 1.072 1541 V CA -0.976 61.295 62.300 -0.049 0.000 0.937 1541 V CB 1.957 33.765 31.823 -0.026 0.000 1.013 1541 V HN 0.538 nan 8.190 nan 0.000 0.430 1542 L N 2.944 124.119 121.223 -0.081 0.000 2.334 1542 L HA 0.593 4.933 4.340 -0.000 0.000 0.276 1542 L C -0.499 176.350 176.870 -0.034 0.000 1.014 1542 L CA -0.501 54.286 54.840 -0.089 0.000 0.815 1542 L CB 2.080 44.052 42.059 -0.146 0.000 1.268 1542 L HN 0.643 nan 8.230 nan 0.000 0.428 1543 Q N 2.346 122.177 119.800 0.051 0.000 2.312 1543 Q HA 0.552 4.891 4.340 -0.000 0.000 0.263 1543 Q C -1.361 174.738 176.000 0.164 0.000 0.995 1543 Q CA -0.668 55.187 55.803 0.088 0.000 0.853 1543 Q CB 3.197 31.983 28.738 0.079 0.000 1.300 1543 Q HN 0.311 nan 8.270 nan 0.000 0.448 1544 V N 4.502 124.455 119.914 0.065 0.000 2.483 1544 V HA 0.533 4.652 4.120 -0.000 0.000 0.297 1544 V C -0.499 175.582 176.094 -0.022 0.000 1.027 1544 V CA -0.486 61.825 62.300 0.018 0.000 0.855 1544 V CB 1.503 33.267 31.823 -0.098 0.000 0.995 1544 V HN 0.656 nan 8.190 nan 0.000 0.424 1545 I N 4.504 125.054 120.570 -0.034 0.000 2.608 1545 I HA 0.528 4.698 4.170 -0.000 0.000 0.295 1545 I C -0.678 175.134 176.117 -0.509 0.000 1.049 1545 I CA -1.065 60.042 61.300 -0.321 0.000 1.063 1545 I CB 2.521 40.306 38.000 -0.358 0.000 1.248 1545 I HN 0.246 nan 8.210 nan 0.000 0.424 1546 V N 4.506 124.026 119.914 -0.656 0.000 2.394 1546 V HA 0.286 4.406 4.120 -0.000 0.000 0.282 1546 V C -1.058 174.615 176.094 -0.702 0.000 1.031 1546 V CA -0.380 61.602 62.300 -0.530 0.000 0.881 1546 V CB 0.904 32.529 31.823 -0.330 0.000 0.982 1546 V HN 0.582 nan 8.190 nan 0.000 0.451 1547 W N 2.361 123.377 121.300 -0.474 0.000 2.587 1547 W HA 0.703 5.363 4.660 -0.000 0.000 0.324 1547 W C 0.478 176.793 176.519 -0.339 0.000 1.040 1547 W CA -0.731 56.332 57.345 -0.470 0.000 1.222 1547 W CB 2.018 30.982 29.460 -0.826 0.000 1.381 1547 W HN 0.715 nan 8.180 nan 0.000 0.483 1548 G N 1.835 110.730 108.800 0.159 0.000 2.372 1548 G HA2 0.301 4.261 3.960 -0.000 0.000 0.323 1548 G HA3 0.301 4.261 3.960 -0.000 0.000 0.323 1548 G C -1.539 173.471 174.900 0.183 0.000 1.152 1548 G CA -0.418 44.728 45.100 0.077 0.000 0.906 1548 G HN 0.356 nan 8.290 nan 0.000 0.460 1549 D N 1.727 122.208 120.400 0.134 0.000 2.443 1549 D HA 0.196 4.836 4.640 -0.000 0.000 0.221 1549 D C -0.126 176.208 176.300 0.057 0.000 1.097 1549 D CA -0.616 53.507 54.000 0.205 0.000 0.865 1549 D CB 0.692 41.632 40.800 0.233 0.000 1.034 1549 D HN 0.359 nan 8.370 nan 0.000 0.511 1550 Y N 2.377 122.764 120.300 0.145 0.000 2.466 1550 Y HA 0.342 4.892 4.550 -0.000 0.000 0.272 1550 Y C 1.593 177.547 175.900 0.090 0.000 1.169 1550 Y CA 0.711 58.872 58.100 0.101 0.000 1.285 1550 Y CB 0.478 38.988 38.460 0.083 0.000 1.078 1550 Y HN 0.628 nan 8.280 nan 0.000 0.523 1551 G N -0.285 108.652 108.800 0.228 0.000 2.353 1551 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.615 1551 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.615 1551 G C -0.698 174.310 174.900 0.181 0.000 1.280 1551 G CA -1.241 43.961 45.100 0.171 0.000 1.000 1551 G HN -0.003 nan 8.290 nan 0.000 0.516 1555 H N 0.309 119.477 119.070 0.163 0.000 2.539 1555 H HA 0.248 4.804 4.556 -0.000 0.000 0.267 1555 H C 0.224 175.680 175.328 0.213 0.000 0.982 1555 H CA -0.132 56.018 56.048 0.170 0.000 1.146 1555 H CB 0.829 30.653 29.762 0.103 0.000 1.382 1555 H HN 0.019 nan 8.280 nan 0.000 0.577 1556 K N 1.334 121.911 120.400 0.295 0.000 3.157 1556 K HA 0.195 4.514 4.320 -0.000 0.000 0.173 1556 K C -1.560 175.271 176.600 0.386 0.000 1.127 1556 K CA -0.365 56.107 56.287 0.309 0.000 0.849 1556 K CB 0.752 33.325 32.500 0.121 0.000 1.038 1556 K HN 0.231 nan 8.250 nan 0.000 0.603 1557 C N 3.163 122.743 119.300 0.468 0.000 2.415 1557 C HA 0.369 4.829 4.460 -0.000 0.000 0.369 1557 C C 0.772 176.098 174.990 0.559 0.000 1.279 1557 C CA -0.804 58.504 59.018 0.483 0.000 1.886 1557 C CB -1.025 27.011 27.740 0.495 0.000 2.468 1557 C HN 0.725 nan 8.230 nan 0.000 0.553 1561 V N 0.213 120.069 119.914 -0.097 0.000 2.823 1561 V HA 0.952 5.072 4.120 -0.000 0.000 0.312 1561 V C -0.324 175.827 176.094 0.095 0.000 1.072 1561 V CA 0.007 62.330 62.300 0.039 0.000 0.937 1561 V CB 1.825 33.791 31.823 0.238 0.000 1.013 1561 V HN 2.071 nan 8.190 nan 0.000 0.430 1562 A N 5.131 127.984 122.820 0.055 0.000 2.414 1562 A HA 0.851 5.170 4.320 -0.000 0.000 0.306 1562 A C -1.035 176.571 177.584 0.038 0.000 1.054 1562 A CA -0.655 51.438 52.037 0.093 0.000 0.724 1562 A CB 1.953 20.991 19.000 0.062 0.000 1.267 1562 A HN 0.783 nan 8.150 nan 0.000 0.418 1563 Q N 0.868 120.708 119.800 0.067 0.000 2.365 1563 Q HA 0.677 5.017 4.340 -0.000 0.000 0.269 1563 Q C -1.423 174.582 176.000 0.007 0.000 1.061 1563 Q CA -0.470 55.345 55.803 0.020 0.000 0.816 1563 Q CB 2.558 31.319 28.738 0.038 0.000 1.325 1563 Q HN 0.706 nan 8.270 nan 0.000 0.446 1564 I N 2.235 122.776 120.570 -0.048 0.000 2.499 1564 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 1564 I C -0.539 175.568 176.117 -0.017 0.000 1.048 1564 I CA -0.688 60.588 61.300 -0.039 0.000 1.062 1564 I CB 2.042 39.930 38.000 -0.187 0.000 1.238 1564 I HN 0.405 nan 8.210 nan 0.000 0.426 1565 L N 6.709 127.945 121.223 0.022 0.000 2.395 1565 L HA 0.239 4.579 4.340 -0.000 0.000 0.268 1565 L C 1.175 178.047 176.870 0.004 0.000 1.223 1565 L CA -0.041 54.805 54.840 0.011 0.000 1.093 1565 L CB 0.144 42.217 42.059 0.023 0.000 1.349 1565 L HN 0.765 nan 8.230 nan 0.000 0.427 1566 L N 1.467 122.678 121.223 -0.021 0.000 2.013 1566 L HA -0.268 4.071 4.340 -0.000 0.000 0.212 1566 L C 2.345 179.207 176.870 -0.012 0.000 1.073 1566 L CA 1.595 56.419 54.840 -0.027 0.000 0.753 1566 L CB -0.235 41.789 42.059 -0.057 0.000 0.890 1566 L HN 0.667 nan 8.230 nan 0.000 0.432 1567 E N 0.807 120.999 120.200 -0.014 0.000 2.169 1567 E HA -0.291 4.059 4.350 -0.000 0.000 0.202 1567 E C 1.854 178.455 176.600 0.002 0.000 1.016 1567 E CA 1.937 58.333 56.400 -0.007 0.000 0.817 1567 E CB -0.119 29.577 29.700 -0.006 0.000 0.736 1567 E HN 0.474 nan 8.360 nan 0.000 0.462 1568 E N -0.316 119.889 120.200 0.009 0.000 2.152 1568 E HA -0.040 4.309 4.350 -0.000 0.000 0.192 1568 E C 0.335 176.946 176.600 0.018 0.000 0.983 1568 E CA 0.241 56.650 56.400 0.015 0.000 0.818 1568 E CB -0.101 29.612 29.700 0.021 0.000 0.758 1568 E HN 0.313 nan 8.360 nan 0.000 0.467 1569 L N 2.047 123.283 121.223 0.021 0.000 2.456 1569 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 1569 L C 0.503 177.383 176.870 0.017 0.000 1.189 1569 L CA -0.266 54.590 54.840 0.025 0.000 0.846 1569 L CB 0.186 42.264 42.059 0.033 0.000 1.111 1569 L HN -0.053 nan 8.230 nan 0.000 0.475 1570 D N 3.726 124.137 120.400 0.018 0.000 2.422 1570 D HA 0.165 4.805 4.640 -0.000 0.000 0.227 1570 D C 0.363 176.671 176.300 0.014 0.000 1.190 1570 D CA -0.026 53.983 54.000 0.014 0.000 0.905 1570 D CB 0.778 41.586 40.800 0.013 0.000 1.034 1570 D HN 0.380 nan 8.370 nan 0.000 0.507 1571 L N 2.752 123.982 121.223 0.011 0.000 2.728 1571 L HA 0.030 4.370 4.340 -0.000 0.000 0.235 1571 L C 2.002 178.878 176.870 0.010 0.000 1.197 1571 L CA -0.124 54.722 54.840 0.011 0.000 0.992 1571 L CB -0.106 41.957 42.059 0.007 0.000 1.263 1571 L HN 0.270 nan 8.230 nan 0.000 0.484 1572 S N -2.399 113.307 115.700 0.010 0.000 2.474 1572 S HA 0.028 4.498 4.470 -0.000 0.000 0.235 1572 S C 0.941 175.547 174.600 0.009 0.000 0.997 1572 S CA 0.083 58.288 58.200 0.009 0.000 0.949 1572 S CB 0.058 63.263 63.200 0.008 0.000 0.766 1572 S HN 0.316 nan 8.310 nan 0.000 0.517 1576 I N 3.287 123.870 120.570 0.022 0.000 2.569 1576 I HA 0.944 5.114 4.170 -0.000 0.000 0.296 1576 I C 0.547 176.660 176.117 -0.006 0.000 1.028 1576 I CA -0.320 60.983 61.300 0.004 0.000 1.082 1576 I CB 2.318 40.296 38.000 -0.037 0.000 1.264 1576 I HN 0.786 nan 8.210 nan 0.000 0.429 1577 G N 3.701 112.493 108.800 -0.014 0.000 2.623 1577 G HA2 0.473 4.432 3.960 -0.000 0.000 0.290 1577 G HA3 0.473 4.432 3.960 -0.000 0.000 0.290 1577 G C -2.477 172.291 174.900 -0.219 0.000 1.437 1577 G CA -0.621 44.405 45.100 -0.122 0.000 0.798 1577 G HN 0.457 nan 8.290 nan 0.000 0.488 1578 W N 0.158 121.320 121.300 -0.231 0.000 2.351 1578 W HA 0.638 5.298 4.660 -0.000 0.000 0.311 1578 W C -0.846 175.430 176.519 -0.405 0.000 1.168 1578 W CA -0.291 56.954 57.345 -0.167 0.000 1.200 1578 W CB 1.308 30.701 29.460 -0.112 0.000 1.221 1578 W HN 0.356 nan 8.180 nan 0.000 0.519 1579 Y N 2.615 123.052 120.300 0.228 0.000 2.364 1579 Y HA 0.338 4.888 4.550 -0.000 0.000 0.340 1579 Y C 0.353 176.289 175.900 0.060 0.000 0.975 1579 Y CA -1.286 56.882 58.100 0.113 0.000 1.089 1579 Y CB 1.387 39.877 38.460 0.050 0.000 1.192 1579 Y HN 0.152 nan 8.280 nan 0.000 0.454 1580 K N 3.594 124.034 120.400 0.067 0.000 2.270 1580 K HA 0.401 4.721 4.320 -0.000 0.000 0.276 1580 K C -0.946 175.422 176.600 -0.386 0.000 1.023 1580 K CA -0.326 55.829 56.287 -0.220 0.000 0.955 1580 K CB 0.752 33.015 32.500 -0.395 0.000 0.975 1580 K HN 0.527 nan 8.250 nan 0.000 0.471 1581 L N 3.770 124.732 121.223 -0.435 0.000 2.307 1581 L HA 0.460 4.800 4.340 -0.000 0.000 0.282 1581 L C -0.633 175.930 176.870 -0.512 0.000 1.051 1581 L CA -0.549 54.090 54.840 -0.336 0.000 0.804 1581 L CB 0.394 42.328 42.059 -0.207 0.000 1.197 1581 L HN 0.447 nan 8.230 nan 0.000 0.431 1582 F N 1.809 121.784 119.950 0.043 0.000 2.620 1582 F HA 0.593 5.120 4.527 -0.000 0.000 0.320 1582 F C -2.145 173.753 175.800 0.164 0.000 1.069 1582 F CA -2.446 55.600 58.000 0.077 0.000 0.953 1582 F CB 1.110 40.152 39.000 0.069 0.000 1.322 1582 F HN 0.238 nan 8.300 nan 0.000 0.479 1583 P HA 0.151 nan 4.420 nan 0.000 0.271 1583 P C -2.249 175.161 177.300 0.183 0.000 1.244 1583 P CA -0.940 62.352 63.100 0.320 0.000 0.793 1583 P CB 0.194 31.998 31.700 0.175 0.000 0.984 1584 P HA -0.156 nan 4.420 nan 0.000 0.222 1584 P C 1.350 178.617 177.300 -0.056 0.000 1.147 1584 P CA 1.491 64.520 63.100 -0.118 0.000 0.790 1584 P CB -0.423 31.090 31.700 -0.313 0.000 0.780 1585 S N -0.551 115.126 115.700 -0.039 0.000 2.440 1585 S HA -0.161 4.309 4.470 -0.000 0.000 0.238 1585 S C 1.940 176.504 174.600 -0.061 0.000 1.010 1585 S CA 1.416 59.589 58.200 -0.045 0.000 0.972 1585 S CB -1.627 61.553 63.200 -0.035 0.000 0.774 1585 S HN 0.285 nan 8.310 nan 0.000 0.501 1586 S N 1.790 117.457 115.700 -0.056 0.000 2.507 1586 S HA 0.121 4.591 4.470 -0.000 0.000 0.235 1586 S C 1.520 176.077 174.600 -0.072 0.000 0.988 1586 S CA 0.570 58.693 58.200 -0.128 0.000 0.944 1586 S CB -0.801 62.325 63.200 -0.124 0.000 0.762 1586 S HN 0.603 nan 8.310 nan 0.000 0.526 1587 L N 1.286 122.487 121.223 -0.037 0.000 2.591 1587 L HA 0.271 4.611 4.340 -0.000 0.000 0.228 1587 L C 0.137 176.984 176.870 -0.038 0.000 1.133 1587 L CA -0.198 54.624 54.840 -0.029 0.000 0.880 1587 L CB -0.095 41.948 42.059 -0.027 0.000 1.033 1587 L HN 0.169 nan 8.230 nan 0.000 0.450 1588 V N 1.151 121.036 119.914 -0.048 0.000 2.488 1588 V HA 0.031 4.150 4.120 -0.000 0.000 0.277 1588 V C 0.314 176.381 176.094 -0.045 0.000 1.046 1588 V CA -0.230 62.044 62.300 -0.044 0.000 0.986 1588 V CB 0.972 32.767 31.823 -0.046 0.000 0.989 1588 V HN 0.385 nan 8.190 nan 0.000 0.475 1589 D N 4.250 124.630 120.400 -0.035 0.000 2.735 1589 D HA -0.124 4.515 4.640 -0.000 0.000 0.235 1589 D C -2.513 173.767 176.300 -0.034 0.000 1.175 1589 D CA 0.073 54.055 54.000 -0.031 0.000 0.683 1589 D CB -0.192 40.589 40.800 -0.032 0.000 1.008 1589 D HN 0.390 nan 8.370 nan 0.000 0.416 1590 P HA 0.357 nan 4.420 nan 0.000 0.278 1590 P C -0.357 176.934 177.300 -0.015 0.000 1.238 1590 P CA -0.271 62.813 63.100 -0.026 0.000 0.794 1590 P CB 1.443 33.135 31.700 -0.015 0.000 0.955 1591 T N -1.010 113.537 114.554 -0.012 0.000 2.841 1591 T HA 0.558 4.908 4.350 -0.000 0.000 0.296 1591 T C -0.291 174.416 174.700 0.011 0.000 1.166 1591 T CA -0.961 61.137 62.100 -0.002 0.000 1.007 1591 T CB 0.382 69.247 68.868 -0.006 0.000 1.253 1591 T HN 0.069 nan 8.240 nan 0.000 0.511 1592 L N 1.461 122.695 121.223 0.018 0.000 2.464 1592 L HA 0.567 4.907 4.340 -0.000 0.000 0.264 1592 L C 1.381 178.267 176.870 0.026 0.000 1.199 1592 L CA -0.914 53.945 54.840 0.031 0.000 0.818 1592 L CB 0.356 42.432 42.059 0.030 0.000 1.102 1592 L HN 1.065 nan 8.230 nan 0.000 0.473 1593 A N 2.833 125.675 122.820 0.037 0.000 2.555 1593 A HA 0.338 4.657 4.320 -0.000 0.000 0.233 1593 A C -1.883 175.713 177.584 0.020 0.000 1.060 1593 A CA -0.831 51.225 52.037 0.031 0.000 0.759 1593 A CB -0.891 18.133 19.000 0.040 0.000 0.995 1593 A HN 0.594 nan 8.150 nan 0.000 0.506 1594 P HA 0.000 nan 4.420 nan 0.000 0.216 1594 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1594 P CB 0.000 31.704 31.700 0.006 0.000 0.726