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_B DATA FIRST_RESID 1445 DATA SEQUENCE SPGPAQLVGR QTLATPAXGD IQIGXEDKKG QLEVEVIRAR SLTQKPXXXS DATA SEQUENCE TPAPYVKVYL LENGACIAKK KTRIARKTLD PLYQQSLVFD ESPQGKVLQV DATA SEQUENCE IVWGDYXXXD 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 0.000 174.611 174.600 0.018 0.000 1.055 1445 S CA 0.000 58.209 58.200 0.014 0.000 1.107 1445 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 1446 P HA 0.411 nan 4.420 nan 0.000 0.274 1446 P C 0.383 177.656 177.300 -0.046 0.000 1.256 1446 P CA -0.255 62.882 63.100 0.063 0.000 0.795 1446 P CB -0.040 31.750 31.700 0.149 0.000 1.038 1447 G N 0.198 108.890 108.800 -0.180 0.000 2.616 1447 G HA2 0.385 4.345 3.960 -0.000 0.000 0.268 1447 G HA3 0.385 4.345 3.960 -0.000 0.000 0.268 1447 G C -2.537 172.232 174.900 -0.218 0.000 1.213 1447 G CA -1.281 43.473 45.100 -0.576 0.000 0.926 1447 G HN 0.330 nan 8.290 nan 0.000 0.523 1448 P HA 0.260 nan 4.420 nan 0.000 0.263 1448 P C 0.438 177.861 177.300 0.205 0.000 1.195 1448 P CA 1.375 64.505 63.100 0.050 0.000 0.762 1448 P CB 1.111 32.853 31.700 0.070 0.000 0.799 1449 A N 2.483 125.387 122.820 0.141 0.000 2.847 1449 A HA -0.289 4.031 4.320 -0.000 0.000 0.263 1449 A C 0.688 178.384 177.584 0.187 0.000 1.391 1449 A CA 0.856 52.976 52.037 0.137 0.000 0.866 1449 A CB -2.522 16.542 19.000 0.107 0.000 1.057 1449 A HN 0.633 nan 8.150 nan 0.000 0.673 1450 Q N -0.604 119.352 119.800 0.260 0.000 2.311 1450 Q HA 0.510 4.850 4.340 -0.000 0.000 0.272 1450 Q C -0.267 175.836 176.000 0.170 0.000 1.012 1450 Q CA -0.097 55.881 55.803 0.291 0.000 0.891 1450 Q CB 0.286 29.252 28.738 0.380 0.000 1.201 1450 Q HN 0.637 nan 8.270 nan 0.000 0.391 1451 L N 4.976 126.278 121.223 0.132 0.000 2.257 1451 L HA 0.404 4.744 4.340 -0.000 0.000 0.290 1451 L C -0.949 175.972 176.870 0.084 0.000 1.044 1451 L CA -0.705 54.183 54.840 0.080 0.000 0.810 1451 L CB 1.375 43.463 42.059 0.048 0.000 1.193 1451 L HN 0.452 nan 8.230 nan 0.000 0.425 1452 V N 2.502 122.444 119.914 0.046 0.000 2.540 1452 V HA 0.464 4.584 4.120 -0.000 0.000 0.302 1452 V C 0.688 176.732 176.094 -0.083 0.000 1.035 1452 V CA -0.838 61.446 62.300 -0.026 0.000 0.873 1452 V CB 1.740 33.553 31.823 -0.016 0.000 0.992 1452 V HN 0.830 nan 8.190 nan 0.000 0.428 1453 G N 2.444 111.160 108.800 -0.140 0.000 2.353 1453 G HA2 0.103 4.063 3.960 -0.000 0.000 0.239 1453 G HA3 0.103 4.063 3.960 -0.000 0.000 0.239 1453 G C 0.832 175.663 174.900 -0.114 0.000 1.295 1453 G CA 0.073 45.103 45.100 -0.116 0.000 0.884 1453 G HN 0.881 nan 8.290 nan 0.000 0.537 1454 R N 1.127 121.583 120.500 -0.073 0.000 2.119 1454 R HA -0.186 4.154 4.340 -0.000 0.000 0.246 1454 R C 2.232 178.490 176.300 -0.070 0.000 1.146 1454 R CA 2.154 58.219 56.100 -0.059 0.000 0.962 1454 R CB -0.140 30.136 30.300 -0.040 0.000 0.863 1454 R HN 0.759 nan 8.270 nan 0.000 0.442 1455 Q N -1.282 118.471 119.800 -0.079 0.000 2.472 1455 Q HA -0.019 4.321 4.340 -0.000 0.000 0.208 1455 Q C 1.129 177.065 176.000 -0.108 0.000 0.958 1455 Q CA 1.129 56.887 55.803 -0.076 0.000 0.932 1455 Q CB 0.629 29.331 28.738 -0.060 0.000 1.007 1455 Q HN 0.348 nan 8.270 nan 0.000 0.508 1456 T N 0.482 114.930 114.554 -0.176 0.000 3.051 1456 T HA 0.144 4.494 4.350 -0.000 0.000 0.255 1456 T C 0.644 175.188 174.700 -0.260 0.000 1.085 1456 T CA -0.130 61.789 62.100 -0.300 0.000 1.109 1456 T CB 0.196 68.733 68.868 -0.551 0.000 0.921 1456 T HN 0.124 nan 8.240 nan 0.000 0.488 1457 L N 1.506 122.636 121.223 -0.156 0.000 2.578 1457 L HA 0.131 4.471 4.340 -0.000 0.000 0.279 1457 L C 1.326 178.187 176.870 -0.014 0.000 1.227 1457 L CA 0.315 55.118 54.840 -0.061 0.000 0.900 1457 L CB 0.003 42.042 42.059 -0.033 0.000 1.144 1457 L HN 0.352 nan 8.230 nan 0.000 0.496 1458 A N 1.360 124.204 122.820 0.041 0.000 3.383 1458 A HA -0.206 4.114 4.320 -0.000 0.000 0.264 1458 A C 0.713 178.343 177.584 0.076 0.000 1.154 1458 A CA 1.285 53.356 52.037 0.057 0.000 1.179 1458 A CB -2.498 16.518 19.000 0.028 0.000 1.133 1458 A HN 0.807 nan 8.150 nan 0.000 0.933 1459 T N -1.181 113.427 114.554 0.090 0.000 2.904 1459 T HA 0.568 4.918 4.350 -0.000 0.000 0.290 1459 T C -2.174 172.659 174.700 0.222 0.000 1.018 1459 T CA -1.179 60.990 62.100 0.115 0.000 1.075 1459 T CB 0.896 69.807 68.868 0.071 0.000 0.986 1459 T HN 0.253 nan 8.240 nan 0.000 0.523 1460 P HA 0.392 nan 4.420 nan 0.000 0.271 1460 P C -0.306 177.083 177.300 0.149 0.000 1.216 1460 P CA -0.384 62.787 63.100 0.118 0.000 0.776 1460 P CB 0.259 31.998 31.700 0.064 0.000 0.881 1464 D N -0.691 119.713 120.400 0.006 0.000 2.645 1464 D HA 0.596 5.236 4.640 -0.000 0.000 0.228 1464 D C -1.137 175.360 176.300 0.329 0.000 1.148 1464 D CA -0.299 53.780 54.000 0.132 0.000 0.860 1464 D CB 3.156 44.007 40.800 0.085 0.000 1.548 1464 D HN 0.457 nan 8.370 nan 0.000 0.460 1465 I N 0.551 121.348 120.570 0.378 0.000 2.619 1465 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 1465 I C -1.352 174.797 176.117 0.054 0.000 1.100 1465 I CA -0.495 60.947 61.300 0.236 0.000 1.043 1465 I CB 2.498 40.556 38.000 0.097 0.000 1.239 1465 I HN 0.149 nan 8.210 nan 0.000 0.420 1466 Q N 7.342 126.889 119.800 -0.422 0.000 2.340 1466 Q HA 0.507 4.847 4.340 -0.000 0.000 0.259 1466 Q C -1.577 174.247 176.000 -0.295 0.000 0.964 1466 Q CA -0.666 54.668 55.803 -0.781 0.000 0.900 1466 Q CB 1.159 28.963 28.738 -1.556 0.000 1.228 1466 Q HN 0.492 nan 8.270 nan 0.000 0.449 1467 I N 2.557 123.059 120.570 -0.113 0.000 2.608 1467 I HA 0.577 4.747 4.170 -0.000 0.000 0.295 1467 I C 0.417 176.526 176.117 -0.014 0.000 1.049 1467 I CA -0.459 60.812 61.300 -0.049 0.000 1.063 1467 I CB 1.652 39.612 38.000 -0.066 0.000 1.248 1467 I HN 0.733 nan 8.210 nan 0.000 0.424 1471 D N 3.097 123.507 120.400 0.016 0.000 2.443 1471 D HA 0.257 4.897 4.640 -0.000 0.000 0.221 1471 D C -1.223 175.087 176.300 0.018 0.000 1.097 1471 D CA -0.189 53.821 54.000 0.017 0.000 0.865 1471 D CB 0.635 41.442 40.800 0.011 0.000 1.034 1471 D HN 0.214 nan 8.370 nan 0.000 0.511 1472 K N 3.513 123.927 120.400 0.023 0.000 2.316 1472 K HA 0.218 4.538 4.320 -0.000 0.000 0.267 1472 K C 0.103 176.714 176.600 0.019 0.000 1.025 1472 K CA -0.646 55.652 56.287 0.019 0.000 0.896 1472 K CB 1.108 33.619 32.500 0.019 0.000 1.124 1472 K HN 0.347 nan 8.250 nan 0.000 0.451 1473 K N 1.319 121.727 120.400 0.014 0.000 3.077 1473 K HA -0.272 4.048 4.320 -0.000 0.000 0.264 1473 K C 0.622 177.232 176.600 0.016 0.000 1.008 1473 K CA 0.561 56.856 56.287 0.013 0.000 0.740 1473 K CB -1.630 30.877 32.500 0.011 0.000 1.273 1473 K HN 1.200 nan 8.250 nan 0.000 0.477 1474 G N -0.341 108.469 108.800 0.016 0.000 2.179 1474 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 1474 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 1474 G C -0.126 174.789 174.900 0.025 0.000 0.977 1474 G CA 0.711 45.821 45.100 0.018 0.000 0.641 1474 G HN 0.454 nan 8.290 nan 0.000 0.533 1475 Q N -0.449 119.371 119.800 0.033 0.000 2.293 1475 Q HA 0.643 4.983 4.340 -0.000 0.000 0.261 1475 Q C -0.273 175.765 176.000 0.064 0.000 0.960 1475 Q CA -1.029 54.806 55.803 0.054 0.000 0.882 1475 Q CB 2.348 31.120 28.738 0.055 0.000 1.275 1475 Q HN 0.296 nan 8.270 nan 0.000 0.445 1476 L N 2.580 123.855 121.223 0.087 0.000 2.418 1476 L HA 0.144 4.484 4.340 -0.000 0.000 0.274 1476 L C -0.353 176.617 176.870 0.167 0.000 1.135 1476 L CA 0.682 55.573 54.840 0.084 0.000 0.870 1476 L CB 0.553 42.617 42.059 0.009 0.000 1.154 1476 L HN 0.606 nan 8.230 nan 0.000 0.462 1477 E N 4.250 124.515 120.200 0.109 0.000 2.171 1477 E HA 0.542 4.892 4.350 -0.000 0.000 0.271 1477 E C -1.725 174.938 176.600 0.104 0.000 0.916 1477 E CA -0.793 55.674 56.400 0.111 0.000 0.774 1477 E CB 1.562 31.295 29.700 0.054 0.000 1.128 1477 E HN 0.514 nan 8.360 nan 0.000 0.403 1478 V N 4.440 124.434 119.914 0.135 0.000 2.444 1478 V HA 0.272 4.392 4.120 -0.000 0.000 0.294 1478 V C -0.591 175.528 176.094 0.042 0.000 1.022 1478 V CA -0.776 61.579 62.300 0.091 0.000 0.850 1478 V CB 1.654 33.570 31.823 0.155 0.000 0.992 1478 V HN 0.724 nan 8.190 nan 0.000 0.426 1479 E N 3.259 123.465 120.200 0.010 0.000 2.134 1479 E HA 0.456 4.806 4.350 -0.000 0.000 0.278 1479 E C -1.108 175.479 176.600 -0.022 0.000 0.959 1479 E CA -0.546 55.851 56.400 -0.005 0.000 0.783 1479 E CB 2.331 32.025 29.700 -0.009 0.000 1.095 1479 E HN 0.445 nan 8.360 nan 0.000 0.399 1480 V N 5.967 125.867 119.914 -0.023 0.000 2.334 1480 V HA 0.131 4.251 4.120 -0.000 0.000 0.267 1480 V C 0.919 177.036 176.094 0.038 0.000 1.040 1480 V CA 0.088 62.365 62.300 -0.039 0.000 0.866 1480 V CB 0.341 32.085 31.823 -0.130 0.000 1.019 1480 V HN 0.721 nan 8.190 nan 0.000 0.468 1481 I N 4.363 124.936 120.570 0.005 0.000 2.405 1481 I HA 0.188 4.358 4.170 -0.000 0.000 0.236 1481 I C 1.102 177.271 176.117 0.087 0.000 1.071 1481 I CA 0.722 62.028 61.300 0.010 0.000 1.398 1481 I CB 0.084 38.026 38.000 -0.098 0.000 1.162 1481 I HN 0.666 nan 8.210 nan 0.000 0.432 1482 R N 0.545 121.070 120.500 0.042 0.000 2.728 1482 R HA 0.793 5.133 4.340 -0.000 0.000 0.274 1482 R C -1.772 174.615 176.300 0.145 0.000 1.030 1482 R CA -0.890 55.278 56.100 0.114 0.000 0.876 1482 R CB 1.607 31.946 30.300 0.065 0.000 1.259 1482 R HN 0.002 nan 8.270 nan 0.000 0.468 1483 A N 1.018 123.970 122.820 0.220 0.000 2.454 1483 A HA 0.855 5.175 4.320 -0.000 0.000 0.302 1483 A C -1.035 176.692 177.584 0.240 0.000 1.079 1483 A CA -1.000 51.196 52.037 0.264 0.000 0.731 1483 A CB 1.728 20.851 19.000 0.206 0.000 1.299 1483 A HN 0.905 nan 8.150 nan 0.000 0.413 1484 R N -0.335 120.300 120.500 0.225 0.000 2.774 1484 R HA 0.691 5.031 4.340 -0.000 0.000 0.272 1484 R C -0.511 175.795 176.300 0.010 0.000 1.000 1484 R CA 0.025 56.175 56.100 0.084 0.000 0.906 1484 R CB 1.085 31.388 30.300 0.005 0.000 1.227 1484 R HN 0.990 nan 8.270 nan 0.000 0.468 1485 S N 0.355 116.042 115.700 -0.022 0.000 3.581 1485 S HA -0.140 4.330 4.470 -0.000 0.000 0.354 1485 S C 0.276 174.860 174.600 -0.027 0.000 1.059 1485 S CA 0.671 58.849 58.200 -0.036 0.000 1.060 1485 S CB -1.643 61.516 63.200 -0.068 0.000 0.908 1485 S HN 0.465 nan 8.310 nan 0.000 0.475 1486 L N 1.078 122.292 121.223 -0.014 0.000 2.461 1486 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 1486 L C 1.030 177.895 176.870 -0.007 0.000 1.197 1486 L CA 0.167 54.996 54.840 -0.019 0.000 0.836 1486 L CB 0.301 42.350 42.059 -0.017 0.000 1.105 1486 L HN 0.133 nan 8.230 nan 0.000 0.477 1487 T N 2.465 117.017 114.554 -0.003 0.000 2.743 1487 T HA 0.173 4.523 4.350 -0.000 0.000 0.293 1487 T C -0.077 174.663 174.700 0.068 0.000 0.945 1487 T CA -0.317 61.798 62.100 0.026 0.000 1.030 1487 T CB 1.066 69.950 68.868 0.026 0.000 0.912 1487 T HN 0.489 nan 8.240 nan 0.000 0.483 1488 Q N 2.492 122.342 119.800 0.084 0.000 2.260 1488 Q HA 0.220 4.560 4.340 -0.000 0.000 0.242 1488 Q C -0.164 175.920 176.000 0.140 0.000 0.932 1488 Q CA -0.840 55.056 55.803 0.155 0.000 0.891 1488 Q CB 0.644 29.461 28.738 0.131 0.000 1.222 1488 Q HN 0.340 nan 8.270 nan 0.000 0.453 1489 K N 4.070 124.572 120.400 0.169 0.000 2.436 1489 K HA 0.134 4.454 4.320 -0.000 0.000 0.282 1489 K C -1.981 174.635 176.600 0.027 0.000 1.044 1489 K CA -0.899 55.406 56.287 0.030 0.000 1.028 1489 K CB 0.121 32.526 32.500 -0.158 0.000 0.919 1489 K HN 0.595 nan 8.250 nan 0.000 0.474 1495 T N 6.008 120.586 114.554 0.041 0.000 2.780 1495 T HA 0.529 4.879 4.350 -0.000 0.000 0.294 1495 T C -2.433 172.147 174.700 -0.201 0.000 0.949 1495 T CA -0.833 61.239 62.100 -0.046 0.000 1.074 1495 T CB 1.085 69.935 68.868 -0.029 0.000 0.910 1495 T HN 0.470 nan 8.240 nan 0.000 0.501 1496 P HA 0.426 nan 4.420 nan 0.000 0.276 1496 P C -1.313 175.835 177.300 -0.253 0.000 1.252 1496 P CA -0.777 61.939 63.100 -0.640 0.000 0.802 1496 P CB 0.705 31.720 31.700 -1.142 0.000 1.035 1497 A N 2.681 125.420 122.820 -0.135 0.000 2.341 1497 A HA 0.559 4.879 4.320 -0.000 0.000 0.326 1497 A C -2.276 175.361 177.584 0.089 0.000 1.402 1497 A CA -1.660 50.377 52.037 -0.000 0.000 0.957 1497 A CB -0.103 18.925 19.000 0.047 0.000 1.151 1497 A HN 0.364 nan 8.150 nan 0.000 0.533 1498 P HA 0.540 nan 4.420 nan 0.000 0.282 1498 P C -1.306 176.218 177.300 0.374 0.000 1.259 1498 P CA -0.105 63.094 63.100 0.165 0.000 0.826 1498 P CB 0.923 32.688 31.700 0.107 0.000 1.064 1499 Y N -1.302 119.126 120.300 0.214 0.000 2.609 1499 Y HA 0.762 5.312 4.550 -0.000 0.000 0.342 1499 Y C -1.487 174.423 175.900 0.017 0.000 1.058 1499 Y CA -1.538 56.640 58.100 0.131 0.000 1.055 1499 Y CB 0.727 39.255 38.460 0.114 0.000 1.292 1499 Y HN 0.073 nan 8.280 nan 0.000 0.476 1500 V N 1.960 121.832 119.914 -0.071 0.000 2.604 1500 V HA 0.516 4.636 4.120 -0.000 0.000 0.305 1500 V C -0.756 175.365 176.094 0.046 0.000 1.043 1500 V CA -1.004 61.211 62.300 -0.141 0.000 0.888 1500 V CB 1.663 33.271 31.823 -0.359 0.000 0.995 1500 V HN 0.785 nan 8.190 nan 0.000 0.429 1501 K N 2.721 123.183 120.400 0.103 0.000 2.324 1501 K HA 0.797 5.117 4.320 -0.000 0.000 0.253 1501 K C -1.658 174.860 176.600 -0.136 0.000 0.932 1501 K CA -0.498 55.803 56.287 0.023 0.000 0.799 1501 K CB 2.130 34.735 32.500 0.175 0.000 1.154 1501 K HN 0.471 nan 8.250 nan 0.000 0.425 1502 V N 4.979 124.758 119.914 -0.225 0.000 2.448 1502 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 1502 V C -1.382 174.660 176.094 -0.085 0.000 1.025 1502 V CA -0.710 61.565 62.300 -0.042 0.000 0.859 1502 V CB 1.030 32.922 31.823 0.114 0.000 0.988 1502 V HN 0.658 nan 8.190 nan 0.000 0.431 1503 Y N 4.620 124.994 120.300 0.124 0.000 2.341 1503 Y HA 0.629 5.179 4.550 0.000 0.000 0.338 1503 Y C -0.250 175.631 175.900 -0.032 0.000 0.965 1503 Y CA -0.889 57.273 58.100 0.103 0.000 1.108 1503 Y CB 1.840 40.361 38.460 0.102 0.000 1.180 1503 Y HN 0.486 nan 8.280 nan 0.000 0.458 1504 L N 5.382 126.631 121.223 0.045 0.000 2.257 1504 L HA 0.490 4.830 4.340 -0.000 0.000 0.290 1504 L C -1.124 175.734 176.870 -0.020 0.000 1.044 1504 L CA -0.359 54.390 54.840 -0.152 0.000 0.810 1504 L CB 0.235 42.040 42.059 -0.423 0.000 1.193 1504 L HN 0.551 nan 8.230 nan 0.000 0.425 1505 L N 4.650 125.858 121.223 -0.025 0.000 2.309 1505 L HA 0.585 4.925 4.340 -0.000 0.000 0.282 1505 L C -0.213 176.646 176.870 -0.018 0.000 1.036 1505 L CA -0.564 54.275 54.840 -0.002 0.000 0.806 1505 L CB 1.697 43.757 42.059 0.002 0.000 1.220 1505 L HN 0.601 nan 8.230 nan 0.000 0.429 1506 E N 2.738 122.935 120.200 -0.005 0.000 2.218 1506 E HA 0.249 4.599 4.350 -0.000 0.000 0.263 1506 E C -0.552 176.047 176.600 -0.002 0.000 0.879 1506 E CA -0.525 55.870 56.400 -0.007 0.000 0.762 1506 E CB 0.977 30.675 29.700 -0.003 0.000 1.166 1506 E HN 0.694 nan 8.360 nan 0.000 0.415 1507 N N 3.225 121.923 118.700 -0.004 0.000 2.725 1507 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 1507 N C 0.639 176.147 175.510 -0.002 0.000 1.103 1507 N CA 0.796 53.845 53.050 -0.002 0.000 0.707 1507 N CB -0.992 37.495 38.487 0.001 0.000 1.043 1507 N HN 0.923 nan 8.380 nan 0.000 0.553 1508 G N -2.154 106.644 108.800 -0.004 0.000 2.184 1508 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.264 1508 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.264 1508 G C 0.164 175.063 174.900 -0.000 0.000 0.975 1508 G CA 0.570 45.667 45.100 -0.004 0.000 0.642 1508 G HN 1.086 nan 8.290 nan 0.000 0.536 1509 A N -0.797 122.027 122.820 0.007 0.000 2.330 1509 A HA 0.657 4.977 4.320 -0.000 0.000 0.327 1509 A C 0.559 178.163 177.584 0.033 0.000 1.155 1509 A CA 0.244 52.292 52.037 0.018 0.000 0.803 1509 A CB 1.211 20.222 19.000 0.018 0.000 1.208 1509 A HN 1.550 nan 8.150 nan 0.000 0.477 1510 C N 3.996 123.329 119.300 0.054 0.000 2.627 1510 C HA 0.445 4.905 4.460 -0.000 0.000 0.404 1510 C C 1.521 176.566 174.990 0.091 0.000 1.340 1510 C CA 0.067 59.143 59.018 0.096 0.000 1.758 1510 C CB -1.887 25.950 27.740 0.161 0.000 2.501 1510 C HN 0.764 nan 8.230 nan 0.000 0.588 1511 I N 3.817 124.439 120.570 0.086 0.000 4.035 1511 I HA 0.546 4.716 4.170 -0.000 0.000 0.321 1511 I C 0.606 176.792 176.117 0.115 0.000 1.289 1511 I CA 0.263 61.611 61.300 0.080 0.000 1.236 1511 I CB -0.101 37.932 38.000 0.054 0.000 1.076 1511 I HN 0.658 nan 8.210 nan 0.000 0.418 1512 A N 1.902 124.821 122.820 0.165 0.000 2.594 1512 A HA 0.744 5.064 4.320 -0.000 0.000 0.296 1512 A C -1.289 176.492 177.584 0.329 0.000 1.061 1512 A CA -0.706 51.476 52.037 0.241 0.000 0.689 1512 A CB 1.337 20.551 19.000 0.357 0.000 1.280 1512 A HN 0.320 nan 8.150 nan 0.000 0.406 1513 K N 1.138 121.680 120.400 0.236 0.000 2.546 1513 K HA 0.793 5.113 4.320 -0.000 0.000 0.264 1513 K C -1.519 175.056 176.600 -0.042 0.000 0.937 1513 K CA -0.886 55.473 56.287 0.120 0.000 0.833 1513 K CB 2.186 34.680 32.500 -0.009 0.000 1.378 1513 K HN 0.557 nan 8.250 nan 0.000 0.432 1514 K N 1.453 121.786 120.400 -0.112 0.000 2.508 1514 K HA 0.369 4.689 4.320 -0.000 0.000 0.260 1514 K C -1.525 174.990 176.600 -0.142 0.000 0.949 1514 K CA -1.063 55.109 56.287 -0.192 0.000 0.834 1514 K CB 2.787 35.065 32.500 -0.370 0.000 1.365 1514 K HN 0.775 nan 8.250 nan 0.000 0.437 1515 K N -0.725 119.608 120.400 -0.111 0.000 2.395 1515 K HA 0.495 4.815 4.320 -0.000 0.000 0.247 1515 K C -0.350 176.213 176.600 -0.060 0.000 0.973 1515 K CA -0.851 55.411 56.287 -0.042 0.000 0.828 1515 K CB 1.715 34.238 32.500 0.038 0.000 1.272 1515 K HN 0.624 nan 8.250 nan 0.000 0.439 1516 T N -1.123 113.403 114.554 -0.046 0.000 2.810 1516 T HA 0.352 4.702 4.350 -0.000 0.000 0.277 1516 T C 0.303 175.003 174.700 0.001 0.000 0.973 1516 T CA -0.849 61.212 62.100 -0.065 0.000 0.949 1516 T CB 0.731 69.456 68.868 -0.238 0.000 1.075 1516 T HN 0.560 nan 8.240 nan 0.000 0.537 1517 R N -0.323 120.211 120.500 0.058 0.000 2.637 1517 R HA 0.456 4.796 4.340 -0.000 0.000 0.269 1517 R C 0.216 176.625 176.300 0.182 0.000 1.089 1517 R CA -0.635 55.505 56.100 0.066 0.000 1.177 1517 R CB 0.391 30.730 30.300 0.065 0.000 1.091 1517 R HN 0.652 nan 8.270 nan 0.000 0.540 1518 I N 1.435 122.082 120.570 0.127 0.000 2.496 1518 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 1518 I C 0.188 176.429 176.117 0.207 0.000 1.080 1518 I CA 0.180 61.614 61.300 0.223 0.000 1.404 1518 I CB 0.963 39.040 38.000 0.128 0.000 1.403 1518 I HN 0.697 nan 8.210 nan 0.000 0.539 1519 A N 7.753 130.717 122.820 0.240 0.000 2.250 1519 A HA 0.484 4.804 4.320 -0.000 0.000 0.283 1519 A C 0.214 177.811 177.584 0.021 0.000 1.206 1519 A CA -0.494 51.564 52.037 0.035 0.000 0.840 1519 A CB 0.318 19.215 19.000 -0.173 0.000 1.220 1519 A HN 0.872 nan 8.150 nan 0.000 0.505 1520 R N -0.333 120.149 120.500 -0.030 0.000 2.652 1520 R HA 0.333 4.673 4.340 -0.000 0.000 0.272 1520 R C -0.829 175.457 176.300 -0.023 0.000 1.162 1520 R CA -0.479 55.609 56.100 -0.020 0.000 1.199 1520 R CB 0.195 30.476 30.300 -0.032 0.000 1.166 1520 R HN 0.463 nan 8.270 nan 0.000 0.597 1521 K N 0.799 121.185 120.400 -0.024 0.000 2.336 1521 K HA 0.081 4.401 4.320 -0.000 0.000 0.290 1521 K C -0.635 175.940 176.600 -0.042 0.000 1.067 1521 K CA 0.331 56.594 56.287 -0.039 0.000 0.962 1521 K CB 0.737 33.217 32.500 -0.035 0.000 1.008 1521 K HN 0.592 nan 8.250 nan 0.000 0.467 1522 T N 1.591 116.115 114.554 -0.050 0.000 2.893 1522 T HA 0.228 4.578 4.350 -0.000 0.000 0.337 1522 T C -0.046 174.630 174.700 -0.040 0.000 1.587 1522 T CA -0.763 61.311 62.100 -0.044 0.000 1.066 1522 T CB 0.747 69.585 68.868 -0.050 0.000 1.414 1522 T HN 0.453 nan 8.240 nan 0.000 0.488 1523 L N 1.702 122.908 121.223 -0.028 0.000 2.592 1523 L HA 0.384 4.724 4.340 -0.000 0.000 0.227 1523 L C -0.165 176.701 176.870 -0.006 0.000 1.127 1523 L CA 0.430 55.260 54.840 -0.017 0.000 0.884 1523 L CB 0.017 42.069 42.059 -0.010 0.000 1.065 1523 L HN 0.618 nan 8.230 nan 0.000 0.457 1524 D N 0.174 120.566 120.400 -0.014 0.000 2.772 1524 D HA 0.157 4.797 4.640 -0.000 0.000 0.326 1524 D C -2.404 173.875 176.300 -0.036 0.000 1.207 1524 D CA -0.906 53.094 54.000 -0.000 0.000 0.777 1524 D CB 0.837 41.639 40.800 0.003 0.000 1.169 1524 D HN -0.018 nan 8.370 nan 0.000 0.506 1525 P HA 0.171 nan 4.420 nan 0.000 0.275 1525 P C -0.780 176.311 177.300 -0.348 0.000 1.228 1525 P CA -0.670 62.270 63.100 -0.267 0.000 0.786 1525 P CB 1.413 32.897 31.700 -0.360 0.000 0.927 1526 L N 3.717 124.688 121.223 -0.420 0.000 2.313 1526 L HA 0.344 4.684 4.340 -0.000 0.000 0.283 1526 L C -0.220 176.385 176.870 -0.440 0.000 1.013 1526 L CA -0.384 54.283 54.840 -0.288 0.000 0.816 1526 L CB 1.053 43.034 42.059 -0.131 0.000 1.236 1526 L HN 0.252 nan 8.230 nan 0.000 0.419 1527 Y N 0.933 121.236 120.300 0.005 0.000 2.576 1527 Y HA 0.226 4.776 4.550 -0.000 0.000 0.282 1527 Y C 0.700 176.597 175.900 -0.005 0.000 1.139 1527 Y CA 0.100 58.203 58.100 0.004 0.000 1.265 1527 Y CB -0.164 38.300 38.460 0.007 0.000 1.376 1527 Y HN 0.594 nan 8.280 nan 0.000 0.511 1528 Q N 1.331 121.221 119.800 0.151 0.000 2.439 1528 Q HA -0.282 4.058 4.340 -0.000 0.000 0.325 1528 Q C -0.288 175.752 176.000 0.068 0.000 1.372 1528 Q CA 0.569 56.416 55.803 0.072 0.000 0.909 1528 Q CB -1.384 27.375 28.738 0.035 0.000 1.167 1528 Q HN 0.529 nan 8.270 nan 0.000 0.418 1529 Q N 0.118 119.966 119.800 0.079 0.000 2.340 1529 Q HA 0.535 4.875 4.340 -0.000 0.000 0.268 1529 Q C -1.116 174.889 176.000 0.008 0.000 1.031 1529 Q CA -0.443 55.386 55.803 0.043 0.000 0.804 1529 Q CB 1.626 30.398 28.738 0.057 0.000 1.286 1529 Q HN 0.198 nan 8.270 nan 0.000 0.448 1530 S N 3.882 119.579 115.700 -0.005 0.000 2.480 1530 S HA 0.527 4.997 4.470 -0.000 0.000 0.286 1530 S C -0.697 173.878 174.600 -0.040 0.000 1.180 1530 S CA -0.583 57.608 58.200 -0.014 0.000 1.075 1530 S CB 0.530 63.725 63.200 -0.009 0.000 0.996 1530 S HN 0.527 nan 8.310 nan 0.000 0.487 1531 L N 3.211 124.407 121.223 -0.045 0.000 2.325 1531 L HA 0.597 4.937 4.340 -0.000 0.000 0.281 1531 L C -0.937 175.864 176.870 -0.116 0.000 1.004 1531 L CA -0.888 53.877 54.840 -0.126 0.000 0.823 1531 L CB 1.543 43.517 42.059 -0.143 0.000 1.236 1531 L HN 0.307 nan 8.230 nan 0.000 0.415 1532 V N 3.313 123.116 119.914 -0.186 0.000 2.384 1532 V HA 0.417 4.537 4.120 -0.000 0.000 0.287 1532 V C -0.223 175.747 176.094 -0.206 0.000 1.020 1532 V CA -0.393 61.850 62.300 -0.094 0.000 0.850 1532 V CB 1.391 33.187 31.823 -0.045 0.000 0.987 1532 V HN 0.379 nan 8.190 nan 0.000 0.436 1533 F N 2.052 121.990 119.950 -0.019 0.000 2.379 1533 F HA 0.390 4.917 4.527 -0.000 0.000 0.332 1533 F C 1.190 176.984 175.800 -0.010 0.000 1.096 1533 F CA -0.454 57.537 58.000 -0.015 0.000 1.105 1533 F CB 1.100 40.092 39.000 -0.013 0.000 1.189 1533 F HN 0.445 nan 8.300 nan 0.000 0.515 1534 D N 1.601 122.100 120.400 0.164 0.000 2.352 1534 D HA 0.098 4.738 4.640 -0.000 0.000 0.236 1534 D C -0.292 176.066 176.300 0.097 0.000 1.148 1534 D CA 0.499 54.555 54.000 0.093 0.000 0.844 1534 D CB -0.063 40.769 40.800 0.053 0.000 0.933 1534 D HN 0.516 nan 8.370 nan 0.000 0.507 1535 E N -0.981 119.294 120.200 0.126 0.000 2.416 1535 E HA 0.341 4.691 4.350 -0.000 0.000 0.273 1535 E C -0.647 175.981 176.600 0.046 0.000 0.935 1535 E CA -0.826 55.617 56.400 0.071 0.000 0.784 1535 E CB 1.321 31.056 29.700 0.058 0.000 1.301 1535 E HN -0.179 nan 8.360 nan 0.000 0.454 1536 S N 1.052 116.763 115.700 0.019 0.000 2.585 1536 S HA 0.203 4.673 4.470 -0.000 0.000 0.273 1536 S C -1.616 172.971 174.600 -0.022 0.000 1.339 1536 S CA -1.208 56.995 58.200 0.004 0.000 1.028 1536 S CB 0.414 63.616 63.200 0.003 0.000 0.906 1536 S HN 0.379 nan 8.310 nan 0.000 0.528 1537 P HA -0.053 nan 4.420 nan 0.000 0.237 1537 P C 0.204 177.481 177.300 -0.038 0.000 1.178 1537 P CA 0.221 63.289 63.100 -0.052 0.000 0.766 1537 P CB -0.172 31.502 31.700 -0.043 0.000 0.876 1538 Q N 1.336 121.123 119.800 -0.022 0.000 2.308 1538 Q HA 0.098 4.438 4.340 -0.000 0.000 0.313 1538 Q C 0.844 176.833 176.000 -0.019 0.000 1.075 1538 Q CA 1.027 56.821 55.803 -0.015 0.000 0.995 1538 Q CB -0.695 28.038 28.738 -0.008 0.000 1.107 1538 Q HN 0.328 nan 8.270 nan 0.000 0.380 1539 G N 3.572 112.362 108.800 -0.016 0.000 2.258 1539 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.274 1539 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.274 1539 G C -0.464 174.423 174.900 -0.023 0.000 1.021 1539 G CA 0.848 45.938 45.100 -0.015 0.000 0.798 1539 G HN 0.590 nan 8.290 nan 0.000 0.507 1540 K N -1.393 118.986 120.400 -0.035 0.000 2.350 1540 K HA 0.764 5.084 4.320 -0.000 0.000 0.241 1540 K C -0.498 176.071 176.600 -0.052 0.000 0.994 1540 K CA -1.034 55.224 56.287 -0.049 0.000 0.839 1540 K CB 2.781 35.235 32.500 -0.076 0.000 1.244 1540 K HN 0.025 nan 8.250 nan 0.000 0.443 1541 V N 2.004 121.886 119.914 -0.054 0.000 2.680 1541 V HA 0.350 4.470 4.120 -0.000 0.000 0.309 1541 V C -1.076 174.976 176.094 -0.070 0.000 1.052 1541 V CA -0.972 61.298 62.300 -0.050 0.000 0.908 1541 V CB 1.765 33.572 31.823 -0.027 0.000 1.001 1541 V HN 0.496 nan 8.190 nan 0.000 0.431 1542 L N 4.188 125.361 121.223 -0.084 0.000 2.295 1542 L HA 0.524 4.864 4.340 -0.000 0.000 0.285 1542 L C -0.117 176.734 176.870 -0.032 0.000 1.035 1542 L CA 0.368 55.153 54.840 -0.092 0.000 0.806 1542 L CB 1.484 43.454 42.059 -0.147 0.000 1.214 1542 L HN 0.676 nan 8.230 nan 0.000 0.426 1543 Q N 3.769 123.603 119.800 0.056 0.000 2.293 1543 Q HA 0.590 4.930 4.340 -0.000 0.000 0.261 1543 Q C -1.413 174.702 176.000 0.192 0.000 0.960 1543 Q CA -0.761 55.100 55.803 0.096 0.000 0.882 1543 Q CB 2.612 31.393 28.738 0.071 0.000 1.275 1543 Q HN 0.441 nan 8.270 nan 0.000 0.445 1544 V N 4.878 124.844 119.914 0.086 0.000 2.444 1544 V HA 0.531 4.651 4.120 -0.000 0.000 0.294 1544 V C -0.424 175.673 176.094 0.005 0.000 1.022 1544 V CA -0.497 61.834 62.300 0.051 0.000 0.850 1544 V CB 1.511 33.294 31.823 -0.066 0.000 0.992 1544 V HN 0.657 nan 8.190 nan 0.000 0.426 1545 I N 4.590 125.163 120.570 0.004 0.000 2.545 1545 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 1545 I C -0.676 175.161 176.117 -0.467 0.000 1.040 1545 I CA -1.028 60.097 61.300 -0.291 0.000 1.068 1545 I CB 2.482 40.286 38.000 -0.325 0.000 1.251 1545 I HN 0.245 nan 8.210 nan 0.000 0.424 1546 V N 4.561 124.097 119.914 -0.630 0.000 2.427 1546 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 1546 V C -1.051 174.626 176.094 -0.696 0.000 1.034 1546 V CA -0.372 61.629 62.300 -0.498 0.000 0.893 1546 V CB 1.136 32.770 31.823 -0.315 0.000 0.982 1546 V HN 0.590 nan 8.190 nan 0.000 0.452 1547 W N 2.197 123.220 121.300 -0.463 0.000 2.632 1547 W HA 0.713 5.373 4.660 -0.000 0.000 0.328 1547 W C 0.420 176.712 176.519 -0.380 0.000 1.044 1547 W CA -0.666 56.392 57.345 -0.478 0.000 1.225 1547 W CB 2.101 31.049 29.460 -0.855 0.000 1.396 1547 W HN 0.731 nan 8.180 nan 0.000 0.499 1548 G N 1.576 110.455 108.800 0.132 0.000 2.379 1548 G HA2 0.370 4.330 3.960 -0.000 0.000 0.327 1548 G HA3 0.370 4.330 3.960 -0.000 0.000 0.327 1548 G C -1.721 173.293 174.900 0.190 0.000 1.145 1548 G CA -0.427 44.721 45.100 0.080 0.000 0.905 1548 G HN 0.338 nan 8.290 nan 0.000 0.466 1549 D N 1.066 121.543 120.400 0.129 0.000 2.427 1549 D HA 0.386 5.026 4.640 -0.000 0.000 0.226 1549 D C -0.656 175.656 176.300 0.019 0.000 1.076 1549 D CA -0.374 53.743 54.000 0.195 0.000 0.849 1549 D CB 0.471 41.443 40.800 0.286 0.000 1.052 1549 D HN 0.241 nan 8.370 nan 0.000 0.515 1555 H N 1.891 121.058 119.070 0.161 0.000 2.535 1555 H HA 0.081 4.637 4.556 -0.000 0.000 0.273 1555 H C 0.370 175.828 175.328 0.217 0.000 0.983 1555 H CA 0.781 56.928 56.048 0.166 0.000 1.238 1555 H CB 0.852 30.674 29.762 0.101 0.000 1.412 1555 H HN 0.182 nan 8.280 nan 0.000 0.562 1556 K N 0.749 121.337 120.400 0.312 0.000 2.803 1556 K HA 0.243 4.563 4.320 -0.000 0.000 0.229 1556 K C -1.680 175.149 176.600 0.383 0.000 1.084 1556 K CA -0.198 56.260 56.287 0.286 0.000 1.063 1556 K CB 0.443 32.972 32.500 0.047 0.000 1.254 1556 K HN -0.046 nan 8.250 nan 0.000 0.551 1557 C N 3.856 123.447 119.300 0.485 0.000 2.319 1557 C HA 0.417 4.877 4.460 -0.000 0.000 0.335 1557 C C 0.446 175.773 174.990 0.561 0.000 1.274 1557 C CA -0.921 58.394 59.018 0.495 0.000 1.806 1557 C CB -0.290 27.724 27.740 0.457 0.000 2.329 1557 C HN 0.832 nan 8.230 nan 0.000 0.524 1561 V N 0.182 120.019 119.914 -0.128 0.000 2.876 1561 V HA 0.947 5.067 4.120 -0.000 0.000 0.312 1561 V C -0.385 175.762 176.094 0.089 0.000 1.085 1561 V CA 0.009 62.318 62.300 0.014 0.000 0.945 1561 V CB 1.820 33.772 31.823 0.214 0.000 1.017 1561 V HN 2.088 nan 8.190 nan 0.000 0.428 1562 A N 5.236 128.088 122.820 0.054 0.000 2.414 1562 A HA 0.861 5.181 4.320 -0.000 0.000 0.306 1562 A C -0.997 176.614 177.584 0.044 0.000 1.054 1562 A CA -0.678 51.416 52.037 0.095 0.000 0.724 1562 A CB 1.900 20.937 19.000 0.062 0.000 1.267 1562 A HN 0.798 nan 8.150 nan 0.000 0.418 1563 Q N 0.770 120.614 119.800 0.073 0.000 2.342 1563 Q HA 0.697 5.037 4.340 -0.000 0.000 0.267 1563 Q C -1.409 174.591 176.000 0.000 0.000 1.038 1563 Q CA -0.482 55.333 55.803 0.020 0.000 0.832 1563 Q CB 2.607 31.368 28.738 0.038 0.000 1.323 1563 Q HN 0.690 nan 8.270 nan 0.000 0.448 1564 I N 2.308 122.845 120.570 -0.056 0.000 2.534 1564 I HA 0.176 4.346 4.170 -0.000 0.000 0.288 1564 I C -1.045 175.055 176.117 -0.028 0.000 1.077 1564 I CA -0.943 60.324 61.300 -0.055 0.000 1.051 1564 I CB 1.883 39.755 38.000 -0.213 0.000 1.234 1564 I HN 0.327 nan 8.210 nan 0.000 0.425 1565 L N 7.288 128.518 121.223 0.013 0.000 2.356 1565 L HA 0.306 4.646 4.340 -0.000 0.000 0.282 1565 L C 0.724 177.595 176.870 0.002 0.000 1.132 1565 L CA 0.332 55.176 54.840 0.006 0.000 0.923 1565 L CB 0.172 42.243 42.059 0.020 0.000 1.278 1565 L HN 0.644 nan 8.230 nan 0.000 0.436 1566 L N 3.045 124.255 121.223 -0.021 0.000 2.079 1566 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 1566 L C 2.135 179.001 176.870 -0.008 0.000 1.081 1566 L CA 1.726 56.553 54.840 -0.023 0.000 0.752 1566 L CB -0.450 41.578 42.059 -0.051 0.000 0.896 1566 L HN 0.766 nan 8.230 nan 0.000 0.433 1567 E N -0.174 120.023 120.200 -0.006 0.000 2.401 1567 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 1567 E C 1.401 178.005 176.600 0.008 0.000 1.023 1567 E CA 0.878 57.277 56.400 -0.001 0.000 0.859 1567 E CB -0.122 29.577 29.700 -0.002 0.000 0.780 1567 E HN 0.492 nan 8.360 nan 0.000 0.523 1568 E N 0.509 120.718 120.200 0.015 0.000 2.474 1568 E HA 0.147 4.497 4.350 -0.000 0.000 0.194 1568 E C 0.455 177.071 176.600 0.027 0.000 1.041 1568 E CA 0.156 56.569 56.400 0.022 0.000 0.874 1568 E CB 0.367 30.086 29.700 0.030 0.000 0.914 1568 E HN 0.374 nan 8.360 nan 0.000 0.498 1569 L N 1.258 122.497 121.223 0.026 0.000 2.334 1569 L HA 0.262 4.602 4.340 -0.000 0.000 0.275 1569 L C 0.300 177.183 176.870 0.021 0.000 1.036 1569 L CA -0.876 53.982 54.840 0.030 0.000 0.807 1569 L CB 1.049 43.130 42.059 0.038 0.000 1.231 1569 L HN -0.220 nan 8.230 nan 0.000 0.438 1570 D N 2.716 123.129 120.400 0.021 0.000 2.411 1570 D HA 0.195 4.835 4.640 -0.000 0.000 0.225 1570 D C 0.258 176.567 176.300 0.016 0.000 1.156 1570 D CA -0.030 53.980 54.000 0.016 0.000 0.874 1570 D CB 0.773 41.582 40.800 0.016 0.000 1.034 1570 D HN 0.363 nan 8.370 nan 0.000 0.502 1571 L N 2.854 124.085 121.223 0.013 0.000 2.688 1571 L HA 0.044 4.384 4.340 -0.000 0.000 0.234 1571 L C 2.002 178.879 176.870 0.012 0.000 1.192 1571 L CA -0.080 54.767 54.840 0.012 0.000 0.984 1571 L CB -0.170 41.893 42.059 0.008 0.000 1.232 1571 L HN 0.328 nan 8.230 nan 0.000 0.465 1572 S N -2.686 113.020 115.700 0.011 0.000 2.481 1572 S HA 0.041 4.511 4.470 -0.000 0.000 0.231 1572 S C 0.969 175.576 174.600 0.011 0.000 0.996 1572 S CA 0.055 58.261 58.200 0.010 0.000 0.942 1572 S CB 0.143 63.349 63.200 0.009 0.000 0.768 1572 S HN 0.285 nan 8.310 nan 0.000 0.520 1576 I N 3.402 123.983 120.570 0.018 0.000 2.465 1576 I HA 0.903 5.073 4.170 -0.000 0.000 0.291 1576 I C 0.520 176.625 176.117 -0.019 0.000 1.014 1576 I CA -0.324 60.972 61.300 -0.007 0.000 1.093 1576 I CB 2.257 40.229 38.000 -0.047 0.000 1.267 1576 I HN 0.764 nan 8.210 nan 0.000 0.431 1577 G N 4.053 112.840 108.800 -0.022 0.000 2.692 1577 G HA2 0.528 4.488 3.960 -0.000 0.000 0.291 1577 G HA3 0.528 4.488 3.960 -0.000 0.000 0.291 1577 G C -2.392 172.346 174.900 -0.269 0.000 1.423 1577 G CA -0.569 44.444 45.100 -0.145 0.000 0.843 1577 G HN 0.461 nan 8.290 nan 0.000 0.486 1578 W N 0.162 121.308 121.300 -0.258 0.000 2.390 1578 W HA 0.632 5.292 4.660 -0.000 0.000 0.312 1578 W C -0.855 175.408 176.519 -0.426 0.000 1.123 1578 W CA -0.297 56.938 57.345 -0.182 0.000 1.202 1578 W CB 1.367 30.752 29.460 -0.126 0.000 1.251 1578 W HN 0.356 nan 8.180 nan 0.000 0.511 1579 Y N 2.321 122.749 120.300 0.214 0.000 2.393 1579 Y HA 0.342 4.892 4.550 -0.000 0.000 0.341 1579 Y C 0.299 176.217 175.900 0.031 0.000 0.988 1579 Y CA -1.357 56.800 58.100 0.094 0.000 1.078 1579 Y CB 1.486 39.969 38.460 0.040 0.000 1.203 1579 Y HN 0.149 nan 8.280 nan 0.000 0.453 1580 K N 3.445 123.860 120.400 0.025 0.000 2.298 1580 K HA 0.379 4.699 4.320 -0.000 0.000 0.280 1580 K C -0.971 175.374 176.600 -0.425 0.000 1.032 1580 K CA -0.244 55.874 56.287 -0.283 0.000 0.958 1580 K CB 0.651 32.839 32.500 -0.519 0.000 0.978 1580 K HN 0.521 nan 8.250 nan 0.000 0.472 1581 L N 4.196 125.166 121.223 -0.421 0.000 2.307 1581 L HA 0.447 4.787 4.340 -0.000 0.000 0.282 1581 L C -0.588 176.025 176.870 -0.429 0.000 1.051 1581 L CA -0.504 54.152 54.840 -0.307 0.000 0.804 1581 L CB 0.362 42.304 42.059 -0.196 0.000 1.197 1581 L HN 0.455 nan 8.230 nan 0.000 0.431 1582 F N 1.989 121.966 119.950 0.045 0.000 2.640 1582 F HA 0.603 5.130 4.527 -0.000 0.000 0.324 1582 F C -2.164 173.738 175.800 0.170 0.000 1.077 1582 F CA -2.415 55.633 58.000 0.080 0.000 0.965 1582 F CB 1.113 40.156 39.000 0.071 0.000 1.351 1582 F HN 0.244 nan 8.300 nan 0.000 0.487 1583 P HA 0.192 nan 4.420 nan 0.000 0.273 1583 P C -2.299 175.103 177.300 0.170 0.000 1.250 1583 P CA -1.105 62.183 63.100 0.313 0.000 0.793 1583 P CB 0.256 32.056 31.700 0.166 0.000 1.011 1584 P HA -0.145 nan 4.420 nan 0.000 0.225 1584 P C 1.331 178.599 177.300 -0.053 0.000 1.148 1584 P CA 1.368 64.412 63.100 -0.094 0.000 0.779 1584 P CB -0.436 31.104 31.700 -0.267 0.000 0.780 1585 S N -0.431 115.243 115.700 -0.044 0.000 2.440 1585 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 1585 S C 1.933 176.490 174.600 -0.072 0.000 1.010 1585 S CA 1.541 59.710 58.200 -0.052 0.000 0.972 1585 S CB -1.680 61.494 63.200 -0.043 0.000 0.774 1585 S HN 0.298 nan 8.310 nan 0.000 0.501 1586 S N 1.608 117.265 115.700 -0.072 0.000 2.547 1586 S HA 0.149 4.619 4.470 -0.000 0.000 0.235 1586 S C 1.432 175.983 174.600 -0.081 0.000 0.980 1586 S CA 0.465 58.571 58.200 -0.156 0.000 0.941 1586 S CB -0.773 62.327 63.200 -0.166 0.000 0.763 1586 S HN 0.598 nan 8.310 nan 0.000 0.532 1587 L N 1.227 122.425 121.223 -0.041 0.000 2.592 1587 L HA 0.304 4.644 4.340 -0.000 0.000 0.227 1587 L C -0.014 176.833 176.870 -0.038 0.000 1.127 1587 L CA -0.237 54.585 54.840 -0.029 0.000 0.884 1587 L CB 0.037 42.082 42.059 -0.023 0.000 1.065 1587 L HN 0.161 nan 8.230 nan 0.000 0.457 1588 V N 0.854 120.738 119.914 -0.050 0.000 2.461 1588 V HA 0.080 4.200 4.120 -0.000 0.000 0.275 1588 V C 0.280 176.346 176.094 -0.046 0.000 1.047 1588 V CA -0.362 61.911 62.300 -0.046 0.000 0.955 1588 V CB 1.108 32.902 31.823 -0.048 0.000 0.988 1588 V HN 0.342 nan 8.190 nan 0.000 0.471 1589 D N 4.109 124.488 120.400 -0.035 0.000 2.735 1589 D HA -0.118 4.521 4.640 -0.000 0.000 0.235 1589 D C -2.460 173.820 176.300 -0.033 0.000 1.175 1589 D CA 0.014 53.996 54.000 -0.031 0.000 0.683 1589 D CB -0.127 40.653 40.800 -0.032 0.000 1.008 1589 D HN 0.392 nan 8.370 nan 0.000 0.416 1590 P HA 0.316 nan 4.420 nan 0.000 0.275 1590 P C -0.239 177.054 177.300 -0.012 0.000 1.227 1590 P CA -0.164 62.923 63.100 -0.021 0.000 0.781 1590 P CB 1.729 33.423 31.700 -0.011 0.000 0.906 1591 T N 1.692 116.241 114.554 -0.008 0.000 2.816 1591 T HA 0.554 4.904 4.350 -0.000 0.000 0.299 1591 T C -1.060 173.649 174.700 0.016 0.000 1.230 1591 T CA -0.720 61.381 62.100 0.001 0.000 1.007 1591 T CB 0.531 69.395 68.868 -0.006 0.000 1.289 1591 T HN 0.097 nan 8.240 nan 0.000 0.508 1592 L N 2.105 123.341 121.223 0.021 0.000 2.379 1592 L HA 0.747 5.087 4.340 -0.000 0.000 0.269 1592 L C 0.684 177.572 176.870 0.029 0.000 1.084 1592 L CA -0.985 53.876 54.840 0.034 0.000 0.802 1592 L CB 1.242 43.320 42.059 0.032 0.000 1.175 1592 L HN 0.795 nan 8.230 nan 0.000 0.448 1593 A N 2.991 125.834 122.820 0.039 0.000 2.302 1593 A HA 0.687 5.007 4.320 -0.000 0.000 0.285 1593 A C -1.857 175.742 177.584 0.026 0.000 1.105 1593 A CA -1.154 50.903 52.037 0.032 0.000 0.816 1593 A CB -0.323 18.702 19.000 0.042 0.000 1.067 1593 A HN 0.637 nan 8.150 nan 0.000 0.489 1594 P HA 0.000 nan 4.420 nan 0.000 0.216 1594 P CA 0.000 63.109 63.100 0.016 0.000 0.800 1594 P CB 0.000 31.707 31.700 0.012 0.000 0.726