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 1xni_1_B DATA FIRST_RESID 1485 DATA SEQUENCE SFVGLRVVAK WSSNGYFYSG KITRDVGAGK YKLLFDDGYE CDVLGKDILL DATA SEQUENCE CDPIPLDTEV TALSEDEYFS AGVVKGHRKE SGELYYSIEK EGQRKWYKRM DATA SEQUENCE AVILSLEQGN RLREQYGL 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 1485 S HA 0.000 nan 4.470 nan 0.000 0.327 1485 S C 0.000 174.350 174.600 -0.417 0.000 1.055 1485 S CA 0.000 57.938 58.200 -0.436 0.000 1.107 1485 S CB 0.000 62.972 63.200 -0.381 0.000 0.593 1486 F N 0.546 120.515 119.950 0.032 0.000 2.294 1486 F HA 0.649 5.176 4.527 -0.000 0.000 0.319 1486 F C 1.106 176.930 175.800 0.040 0.000 1.107 1486 F CA -1.361 56.680 58.000 0.069 0.000 1.094 1486 F CB 0.226 39.261 39.000 0.058 0.000 1.508 1486 F HN 0.136 nan 8.300 nan 0.000 0.506 1487 V N 1.014 121.110 119.914 0.303 0.000 2.814 1487 V HA 0.243 4.361 4.120 -0.002 0.000 0.307 1487 V C 1.003 177.157 176.094 0.100 0.000 1.089 1487 V CA 1.390 63.786 62.300 0.160 0.000 1.212 1487 V CB -0.029 31.870 31.823 0.128 0.000 0.912 1487 V HN 1.031 nan 8.190 nan 0.000 0.497 1488 G N 3.386 112.217 108.800 0.053 0.000 2.241 1488 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.244 1488 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.244 1488 G C -0.146 174.763 174.900 0.016 0.000 0.998 1488 G CA -0.053 45.063 45.100 0.027 0.000 0.621 1488 G HN 0.551 nan 8.290 nan 0.000 0.519 1489 L N 1.109 122.343 121.223 0.019 0.000 2.416 1489 L HA 0.592 4.931 4.340 -0.002 0.000 0.272 1489 L C 1.114 177.971 176.870 -0.021 0.000 1.161 1489 L CA -0.231 54.611 54.840 0.003 0.000 0.845 1489 L CB 0.700 42.760 42.059 0.001 0.000 1.119 1489 L HN 0.280 nan 8.230 nan 0.000 0.464 1490 R N 1.840 122.333 120.500 -0.012 0.000 2.491 1490 R HA 0.555 4.894 4.340 -0.002 0.000 0.283 1490 R C -0.744 175.549 176.300 -0.011 0.000 1.072 1490 R CA 0.000 56.093 56.100 -0.012 0.000 1.048 1490 R CB 0.589 30.891 30.300 0.003 0.000 0.983 1490 R HN 0.523 nan 8.270 nan 0.000 0.450 1491 V N -0.134 119.773 119.914 -0.011 0.000 3.202 1491 V HA 0.717 4.836 4.120 -0.002 0.000 0.306 1491 V C -1.243 174.894 176.094 0.072 0.000 1.283 1491 V CA -0.962 61.344 62.300 0.010 0.000 1.065 1491 V CB 2.465 34.273 31.823 -0.025 0.000 1.079 1491 V HN 0.296 nan 8.190 nan 0.000 0.448 1492 V N 1.174 121.162 119.914 0.122 0.000 2.409 1492 V HA 0.937 5.056 4.120 -0.002 0.000 0.290 1492 V C 0.235 176.556 176.094 0.378 0.000 1.017 1492 V CA 0.354 62.794 62.300 0.233 0.000 0.841 1492 V CB 0.792 32.699 31.823 0.140 0.000 1.003 1492 V HN 1.567 nan 8.190 nan 0.000 0.426 1493 A N 4.803 127.925 122.820 0.503 0.000 2.498 1493 A HA 0.947 5.265 4.320 -0.002 0.000 0.298 1493 A C -0.790 177.011 177.584 0.362 0.000 1.075 1493 A CA -0.978 51.350 52.037 0.485 0.000 0.714 1493 A CB 1.992 21.228 19.000 0.393 0.000 1.299 1493 A HN 0.907 nan 8.150 nan 0.000 0.407 1494 K N 0.930 121.213 120.400 -0.195 0.000 2.213 1494 K HA 0.474 4.793 4.320 -0.002 0.000 0.270 1494 K C 0.042 176.575 176.600 -0.111 0.000 1.002 1494 K CA -0.429 55.591 56.287 -0.444 0.000 0.868 1494 K CB 0.861 32.683 32.500 -1.130 0.000 1.093 1494 K HN 0.881 nan 8.250 nan 0.000 0.454 1495 W N 1.906 123.198 121.300 -0.013 0.000 3.132 1495 W HA 0.225 4.885 4.660 -0.001 0.000 0.364 1495 W C -0.917 175.618 176.519 0.026 0.000 1.129 1495 W CA -0.691 56.682 57.345 0.047 0.000 1.815 1495 W CB -0.488 29.009 29.460 0.063 0.000 1.099 1495 W HN 0.531 nan 8.180 nan 0.000 0.605 1496 S N 0.824 116.340 115.700 -0.306 0.000 2.548 1496 S HA 0.474 4.943 4.470 -0.002 0.000 0.286 1496 S C -0.053 174.428 174.600 -0.199 0.000 1.098 1496 S CA -0.572 57.503 58.200 -0.208 0.000 0.930 1496 S CB 1.813 64.723 63.200 -0.482 0.000 1.070 1496 S HN 0.168 nan 8.310 nan 0.000 0.480 1497 S N 1.722 117.365 115.700 -0.095 0.000 2.552 1497 S HA 0.168 4.637 4.470 -0.002 0.000 0.289 1497 S C 0.570 175.087 174.600 -0.140 0.000 1.304 1497 S CA 0.161 58.305 58.200 -0.093 0.000 1.063 1497 S CB -0.700 62.473 63.200 -0.045 0.000 0.848 1497 S HN 2.090 nan 8.310 nan 0.000 0.499 1498 N N -0.239 118.370 118.700 -0.151 0.000 2.716 1498 N HA -0.126 4.613 4.740 -0.002 0.000 0.250 1498 N C -0.077 175.292 175.510 -0.234 0.000 1.033 1498 N CA 1.157 54.105 53.050 -0.171 0.000 0.727 1498 N CB -1.753 36.663 38.487 -0.119 0.000 0.950 1498 N HN 1.041 nan 8.380 nan 0.000 0.541 1499 G N -2.439 106.170 108.800 -0.317 0.000 2.552 1499 G HA2 0.613 4.572 3.960 -0.002 0.000 0.324 1499 G HA3 0.613 4.572 3.960 -0.002 0.000 0.324 1499 G C -0.663 174.009 174.900 -0.379 0.000 1.217 1499 G CA -0.918 43.974 45.100 -0.347 0.000 0.989 1499 G HN 0.177 nan 8.290 nan 0.000 0.490 1500 Y N -1.217 118.833 120.300 -0.417 0.000 2.282 1500 Y HA 0.492 5.041 4.550 -0.001 0.000 0.335 1500 Y C 0.084 175.603 175.900 -0.634 0.000 1.335 1500 Y CA -0.005 57.813 58.100 -0.469 0.000 1.529 1500 Y CB 0.709 38.784 38.460 -0.643 0.000 1.429 1500 Y HN 0.240 nan 8.280 nan 0.000 0.563 1501 F N 0.648 120.419 119.950 -0.299 0.000 2.405 1501 F HA 0.351 4.877 4.527 -0.002 0.000 0.355 1501 F C -0.834 174.824 175.800 -0.236 0.000 1.121 1501 F CA -0.905 57.001 58.000 -0.156 0.000 1.112 1501 F CB 0.116 39.088 39.000 -0.047 0.000 1.126 1501 F HN 0.224 nan 8.300 nan 0.000 0.481 1502 Y N 0.443 120.968 120.300 0.376 0.000 2.487 1502 Y HA 0.355 4.904 4.550 -0.001 0.000 0.337 1502 Y C 0.453 176.635 175.900 0.470 0.000 1.076 1502 Y CA -1.130 57.200 58.100 0.383 0.000 1.115 1502 Y CB 1.722 40.405 38.460 0.372 0.000 1.235 1502 Y HN 0.468 nan 8.280 nan 0.000 0.468 1503 S N 1.076 117.071 115.700 0.493 0.000 2.537 1503 S HA 0.543 5.012 4.470 -0.002 0.000 0.286 1503 S C 0.131 174.922 174.600 0.317 0.000 1.299 1503 S CA 0.398 58.794 58.200 0.327 0.000 1.067 1503 S CB -0.441 62.906 63.200 0.245 0.000 0.864 1503 S HN 0.961 nan 8.310 nan 0.000 0.494 1504 G N 3.087 111.950 108.800 0.105 0.000 2.682 1504 G HA2 0.583 4.542 3.960 -0.002 0.000 0.303 1504 G HA3 0.583 4.542 3.960 -0.002 0.000 0.303 1504 G C -1.775 173.039 174.900 -0.143 0.000 1.341 1504 G CA -0.817 44.193 45.100 -0.150 0.000 0.784 1504 G HN 0.742 nan 8.290 nan 0.000 0.497 1505 K N 0.056 120.324 120.400 -0.220 0.000 2.482 1505 K HA 0.534 4.853 4.320 -0.002 0.000 0.251 1505 K C -0.447 176.065 176.600 -0.147 0.000 0.936 1505 K CA -0.736 55.473 56.287 -0.130 0.000 0.791 1505 K CB 1.435 33.886 32.500 -0.082 0.000 1.213 1505 K HN 0.275 nan 8.250 nan 0.000 0.428 1506 I N 4.258 124.770 120.570 -0.096 0.000 2.581 1506 I HA -0.026 4.142 4.170 -0.002 0.000 0.285 1506 I C 1.104 177.214 176.117 -0.011 0.000 1.129 1506 I CA 0.523 61.787 61.300 -0.059 0.000 1.397 1506 I CB 0.826 38.796 38.000 -0.050 0.000 1.399 1506 I HN 0.871 nan 8.210 nan 0.000 0.537 1507 T N 6.575 121.124 114.554 -0.007 0.000 3.031 1507 T HA 0.110 4.459 4.350 -0.002 0.000 0.254 1507 T C 0.800 175.524 174.700 0.040 0.000 1.060 1507 T CA 0.605 62.706 62.100 0.002 0.000 1.135 1507 T CB 0.330 69.180 68.868 -0.031 0.000 0.896 1507 T HN 0.629 nan 8.240 nan 0.000 0.472 1508 R N 0.480 121.028 120.500 0.080 0.000 2.687 1508 R HA 0.183 4.522 4.340 -0.002 0.000 0.265 1508 R C -2.367 174.009 176.300 0.126 0.000 1.048 1508 R CA -0.576 55.577 56.100 0.088 0.000 0.884 1508 R CB 1.165 31.488 30.300 0.038 0.000 1.258 1508 R HN 0.019 nan 8.270 nan 0.000 0.469 1509 D N 3.032 123.483 120.400 0.086 0.000 2.380 1509 D HA 0.166 4.805 4.640 -0.002 0.000 0.230 1509 D C 0.486 176.715 176.300 -0.117 0.000 1.154 1509 D CA -0.071 53.894 54.000 -0.057 0.000 0.859 1509 D CB 1.746 42.542 40.800 -0.006 0.000 1.045 1509 D HN 0.309 nan 8.370 nan 0.000 0.495 1510 V N 3.118 122.925 119.914 -0.178 0.000 3.623 1510 V HA 0.206 4.325 4.120 -0.002 0.000 0.271 1510 V C 1.311 177.324 176.094 -0.134 0.000 1.248 1510 V CA 0.636 62.867 62.300 -0.114 0.000 1.156 1510 V CB -0.950 30.829 31.823 -0.073 0.000 0.870 1510 V HN 0.882 nan 8.190 nan 0.000 0.453 1511 G N 0.144 108.815 108.800 -0.214 0.000 2.825 1511 G HA2 0.228 4.187 3.960 -0.002 0.000 0.684 1511 G HA3 0.228 4.187 3.960 -0.002 0.000 0.684 1511 G C 0.368 175.185 174.900 -0.139 0.000 1.528 1511 G CA -0.536 44.466 45.100 -0.163 0.000 0.963 1511 G HN 1.783 nan 8.290 nan 0.000 0.577 1512 A N -0.668 122.092 122.820 -0.100 0.000 2.996 1512 A HA 0.414 4.733 4.320 -0.002 0.000 0.257 1512 A C 2.348 179.895 177.584 -0.061 0.000 1.394 1512 A CA 1.271 53.272 52.037 -0.060 0.000 0.820 1512 A CB -1.576 17.399 19.000 -0.041 0.000 1.054 1512 A HN 3.391 nan 8.150 nan 0.000 0.619 1513 G N -1.853 106.888 108.800 -0.097 0.000 2.166 1513 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.260 1513 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.260 1513 G C 0.068 174.950 174.900 -0.030 0.000 0.986 1513 G CA 1.397 46.473 45.100 -0.040 0.000 0.683 1513 G HN 1.191 nan 8.290 nan 0.000 0.527 1514 K N -0.782 119.515 120.400 -0.171 0.000 2.203 1514 K HA 0.690 5.009 4.320 -0.002 0.000 0.251 1514 K C -1.019 175.405 176.600 -0.292 0.000 0.944 1514 K CA -0.770 55.474 56.287 -0.073 0.000 0.829 1514 K CB 1.436 33.923 32.500 -0.022 0.000 1.125 1514 K HN 0.142 nan 8.250 nan 0.000 0.430 1515 Y N 0.413 120.730 120.300 0.027 0.000 2.512 1515 Y HA 0.305 4.854 4.550 -0.003 0.000 0.348 1515 Y C -0.182 175.722 175.900 0.007 0.000 0.990 1515 Y CA -1.016 57.093 58.100 0.015 0.000 1.033 1515 Y CB 1.681 40.146 38.460 0.008 0.000 1.259 1515 Y HN 0.351 nan 8.280 nan 0.000 0.461 1516 K N 3.223 123.703 120.400 0.132 0.000 2.234 1516 K HA 0.604 4.923 4.320 -0.002 0.000 0.282 1516 K C -1.466 175.143 176.600 0.014 0.000 1.039 1516 K CA -0.193 56.123 56.287 0.049 0.000 0.928 1516 K CB 0.455 32.960 32.500 0.009 0.000 1.039 1516 K HN 0.688 nan 8.250 nan 0.000 0.470 1517 L N 4.667 125.858 121.223 -0.053 0.000 2.342 1517 L HA 0.493 4.832 4.340 -0.002 0.000 0.271 1517 L C -0.926 175.770 176.870 -0.290 0.000 1.008 1517 L CA -1.429 53.278 54.840 -0.223 0.000 0.818 1517 L CB 1.628 43.436 42.059 -0.418 0.000 1.296 1517 L HN 0.562 nan 8.230 nan 0.000 0.427 1518 L N 2.403 123.427 121.223 -0.331 0.000 2.324 1518 L HA 0.505 4.844 4.340 -0.002 0.000 0.274 1518 L C -0.877 175.842 176.870 -0.252 0.000 1.012 1518 L CA 0.071 54.786 54.840 -0.208 0.000 0.859 1518 L CB 0.585 42.578 42.059 -0.110 0.000 1.224 1518 L HN 0.177 nan 8.230 nan 0.000 0.429 1519 F N 2.664 122.607 119.950 -0.012 0.000 2.418 1519 F HA 0.200 4.725 4.527 -0.002 0.000 0.341 1519 F C 1.530 177.358 175.800 0.047 0.000 1.120 1519 F CA -0.033 58.005 58.000 0.062 0.000 1.232 1519 F CB 0.451 39.516 39.000 0.108 0.000 1.175 1519 F HN 0.533 nan 8.300 nan 0.000 0.569 1520 D N 0.622 121.158 120.400 0.227 0.000 2.172 1520 D HA -0.221 4.418 4.640 -0.002 0.000 0.196 1520 D C 1.609 177.980 176.300 0.118 0.000 0.999 1520 D CA 1.766 55.850 54.000 0.140 0.000 0.856 1520 D CB -0.419 40.467 40.800 0.143 0.000 0.934 1520 D HN 0.593 nan 8.370 nan 0.000 0.453 1521 D N -1.068 119.417 120.400 0.141 0.000 2.352 1521 D HA 0.058 4.697 4.640 -0.002 0.000 0.232 1521 D C 1.545 177.888 176.300 0.072 0.000 1.055 1521 D CA 0.902 54.948 54.000 0.076 0.000 0.891 1521 D CB -0.038 40.778 40.800 0.027 0.000 0.897 1521 D HN 0.303 nan 8.370 nan 0.000 0.529 1522 G N -0.085 108.774 108.800 0.098 0.000 2.284 1522 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.230 1522 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.230 1522 G C 0.040 175.001 174.900 0.102 0.000 1.021 1522 G CA 0.089 45.234 45.100 0.075 0.000 0.619 1522 G HN 0.441 nan 8.290 nan 0.000 0.510 1523 Y N 2.565 122.843 120.300 -0.037 0.000 2.578 1523 Y HA 0.511 5.059 4.550 -0.002 0.000 0.339 1523 Y C 0.380 176.293 175.900 0.022 0.000 1.231 1523 Y CA 0.322 58.353 58.100 -0.115 0.000 1.461 1523 Y CB 0.618 38.855 38.460 -0.373 0.000 1.323 1523 Y HN 0.416 nan 8.280 nan 0.000 0.590 1524 E N 4.611 124.369 120.200 -0.737 0.000 2.308 1524 E HA 0.662 5.011 4.350 -0.002 0.000 0.275 1524 E C -1.653 174.499 176.600 -0.746 0.000 0.890 1524 E CA -0.688 55.394 56.400 -0.529 0.000 0.754 1524 E CB 1.096 30.653 29.700 -0.237 0.000 1.207 1524 E HN 0.900 nan 8.360 nan 0.000 0.426 1525 C N 1.023 120.079 119.300 -0.407 0.000 3.216 1525 C HA 0.511 4.970 4.460 -0.002 0.000 0.346 1525 C C -1.423 173.552 174.990 -0.025 0.000 1.384 1525 C CA -1.055 57.818 59.018 -0.242 0.000 1.208 1525 C CB 0.627 28.191 27.740 -0.293 0.000 1.483 1525 C HN 0.682 nan 8.230 nan 0.000 0.453 1526 D N 0.868 121.284 120.400 0.027 0.000 2.302 1526 D HA 0.619 5.258 4.640 -0.002 0.000 0.248 1526 D C -0.314 176.077 176.300 0.151 0.000 1.094 1526 D CA 0.109 54.156 54.000 0.079 0.000 0.897 1526 D CB 1.732 42.563 40.800 0.053 0.000 1.200 1526 D HN 0.630 nan 8.370 nan 0.000 0.429 1527 V N 2.390 122.417 119.914 0.189 0.000 2.709 1527 V HA 0.152 4.271 4.120 -0.002 0.000 0.308 1527 V C -0.116 176.107 176.094 0.215 0.000 1.062 1527 V CA -1.046 61.391 62.300 0.228 0.000 0.901 1527 V CB 2.537 34.538 31.823 0.297 0.000 1.003 1527 V HN 0.396 nan 8.190 nan 0.000 0.425 1528 L N 3.430 124.758 121.223 0.174 0.000 2.455 1528 L HA 0.243 4.582 4.340 -0.002 0.000 0.272 1528 L C 1.654 178.641 176.870 0.195 0.000 1.174 1528 L CA 1.253 56.188 54.840 0.159 0.000 0.869 1528 L CB 0.876 43.001 42.059 0.111 0.000 1.130 1528 L HN 0.927 nan 8.230 nan 0.000 0.474 1529 G N 5.232 114.186 108.800 0.256 0.000 2.503 1529 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.221 1529 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.221 1529 G C 1.313 176.299 174.900 0.142 0.000 1.131 1529 G CA 1.074 46.320 45.100 0.244 0.000 0.756 1529 G HN 0.858 nan 8.290 nan 0.000 0.572 1530 K N -0.229 120.249 120.400 0.131 0.000 2.442 1530 K HA -0.011 4.308 4.320 -0.002 0.000 0.198 1530 K C 0.476 177.161 176.600 0.143 0.000 1.044 1530 K CA 1.358 57.713 56.287 0.114 0.000 0.948 1530 K CB 0.172 32.726 32.500 0.091 0.000 0.762 1530 K HN 0.090 nan 8.250 nan 0.000 0.472 1531 D N 0.948 121.437 120.400 0.148 0.000 2.501 1531 D HA 0.249 4.888 4.640 -0.002 0.000 0.226 1531 D C -0.522 175.917 176.300 0.232 0.000 1.198 1531 D CA -0.043 54.053 54.000 0.160 0.000 0.830 1531 D CB 0.362 41.185 40.800 0.038 0.000 1.014 1531 D HN 0.233 nan 8.370 nan 0.000 0.496 1532 I N 1.594 122.293 120.570 0.215 0.000 2.411 1532 I HA 0.222 4.391 4.170 -0.002 0.000 0.284 1532 I C -0.272 175.940 176.117 0.159 0.000 1.012 1532 I CA -0.579 60.828 61.300 0.179 0.000 1.119 1532 I CB 1.966 39.984 38.000 0.031 0.000 1.261 1532 I HN -0.356 nan 8.210 nan 0.000 0.448 1533 L N 6.832 128.171 121.223 0.194 0.000 2.278 1533 L HA 0.338 4.677 4.340 -0.002 0.000 0.287 1533 L C 0.233 177.144 176.870 0.068 0.000 1.072 1533 L CA -0.331 54.572 54.840 0.104 0.000 0.819 1533 L CB 1.193 43.247 42.059 -0.008 0.000 1.176 1533 L HN 0.535 nan 8.230 nan 0.000 0.435 1534 L N 5.836 127.118 121.223 0.099 0.000 2.423 1534 L HA 0.235 4.574 4.340 -0.002 0.000 0.249 1534 L C -0.503 176.443 176.870 0.126 0.000 1.276 1534 L CA -0.300 54.585 54.840 0.074 0.000 1.199 1534 L CB -0.352 41.734 42.059 0.045 0.000 1.407 1534 L HN 0.789 nan 8.230 nan 0.000 0.410 1535 C N -0.422 118.874 119.300 -0.006 0.000 2.608 1535 C HA 0.748 5.207 4.460 -0.002 0.000 0.325 1535 C C -0.812 174.142 174.990 -0.060 0.000 1.147 1535 C CA -0.954 58.008 59.018 -0.094 0.000 1.359 1535 C CB 1.468 28.848 27.740 -0.600 0.000 1.912 1535 C HN 0.614 nan 8.230 nan 0.000 0.466 1536 D N 3.690 124.074 120.400 -0.026 0.000 2.478 1536 D HA 0.650 5.289 4.640 -0.002 0.000 0.240 1536 D C -2.129 174.134 176.300 -0.063 0.000 1.364 1536 D CA -0.172 53.818 54.000 -0.018 0.000 0.987 1536 D CB 1.952 42.748 40.800 -0.007 0.000 1.328 1536 D HN 0.714 nan 8.370 nan 0.000 0.584 1537 P HA 0.518 nan 4.420 nan 0.000 0.301 1537 P C 0.179 177.519 177.300 0.067 0.000 1.309 1537 P CA -0.703 62.389 63.100 -0.013 0.000 0.782 1537 P CB 1.064 32.645 31.700 -0.198 0.000 1.282 1538 I N 0.839 121.564 120.570 0.258 0.000 2.752 1538 I HA 0.005 4.173 4.170 -0.002 0.000 0.289 1538 I C -1.903 174.361 176.117 0.246 0.000 1.197 1538 I CA -1.377 59.985 61.300 0.103 0.000 1.432 1538 I CB -0.362 37.641 38.000 0.004 0.000 1.359 1538 I HN 0.179 nan 8.210 nan 0.000 0.571 1539 P HA -0.019 nan 4.420 nan 0.000 0.265 1539 P C 0.918 178.320 177.300 0.170 0.000 1.187 1539 P CA 0.038 63.225 63.100 0.145 0.000 0.766 1539 P CB 0.538 32.280 31.700 0.069 0.000 0.820 1540 L N 1.925 123.269 121.223 0.203 0.000 2.030 1540 L HA -0.260 4.079 4.340 -0.002 0.000 0.222 1540 L C 1.220 178.095 176.870 0.007 0.000 1.082 1540 L CA 1.799 56.672 54.840 0.054 0.000 0.785 1540 L CB -0.453 41.639 42.059 0.056 0.000 0.895 1540 L HN 0.486 nan 8.230 nan 0.000 0.439 1541 D N -0.690 119.724 120.400 0.022 0.000 2.460 1541 D HA 0.071 4.710 4.640 -0.002 0.000 0.229 1541 D C 0.235 176.525 176.300 -0.017 0.000 1.170 1541 D CA 0.128 54.125 54.000 -0.005 0.000 0.827 1541 D CB 0.181 40.982 40.800 0.002 0.000 0.973 1541 D HN 0.266 nan 8.370 nan 0.000 0.496 1542 T N 0.928 115.468 114.554 -0.024 0.000 2.930 1542 T HA 0.025 4.374 4.350 -0.002 0.000 0.306 1542 T C 0.455 175.109 174.700 -0.077 0.000 1.045 1542 T CA -0.055 62.013 62.100 -0.053 0.000 1.134 1542 T CB 1.887 70.707 68.868 -0.080 0.000 0.961 1542 T HN 0.082 nan 8.240 nan 0.000 0.545 1543 E N 1.979 122.133 120.200 -0.077 0.000 2.227 1543 E HA 0.468 4.817 4.350 -0.002 0.000 0.282 1543 E C -0.380 176.157 176.600 -0.106 0.000 1.015 1543 E CA -0.713 55.638 56.400 -0.081 0.000 0.823 1543 E CB 0.673 30.337 29.700 -0.059 0.000 1.081 1543 E HN 0.508 nan 8.360 nan 0.000 0.396 1544 V N 0.821 120.659 119.914 -0.127 0.000 3.156 1544 V HA 0.631 4.750 4.120 -0.002 0.000 0.310 1544 V C -0.562 175.453 176.094 -0.131 0.000 1.234 1544 V CA -0.798 61.412 62.300 -0.150 0.000 1.065 1544 V CB 1.960 33.638 31.823 -0.241 0.000 1.088 1544 V HN 0.585 nan 8.190 nan 0.000 0.451 1545 T N 2.066 116.542 114.554 -0.129 0.000 2.772 1545 T HA 0.773 5.122 4.350 -0.002 0.000 0.288 1545 T C -0.127 174.428 174.700 -0.242 0.000 0.994 1545 T CA 0.299 62.330 62.100 -0.115 0.000 0.951 1545 T CB 0.974 69.835 68.868 -0.011 0.000 0.933 1545 T HN 1.326 nan 8.240 nan 0.000 0.447 1546 A N 4.913 127.530 122.820 -0.337 0.000 2.253 1546 A HA 0.647 4.966 4.320 -0.002 0.000 0.316 1546 A C 0.167 177.579 177.584 -0.287 0.000 1.327 1546 A CA -0.638 51.042 52.037 -0.594 0.000 0.917 1546 A CB -0.035 18.139 19.000 -1.377 0.000 1.162 1546 A HN 0.874 nan 8.150 nan 0.000 0.535 1547 L N 2.539 123.684 121.223 -0.130 0.000 2.439 1547 L HA 0.502 4.841 4.340 -0.002 0.000 0.269 1547 L C 0.798 177.747 176.870 0.131 0.000 1.179 1547 L CA 0.104 54.913 54.840 -0.052 0.000 0.828 1547 L CB 1.036 43.046 42.059 -0.082 0.000 1.106 1547 L HN 0.891 nan 8.230 nan 0.000 0.467 1548 S N -0.154 115.545 115.700 -0.002 0.000 2.588 1548 S HA 0.245 4.714 4.470 -0.002 0.000 0.269 1548 S C -0.960 173.570 174.600 -0.117 0.000 1.157 1548 S CA -1.144 57.062 58.200 0.010 0.000 0.824 1548 S CB 1.421 64.667 63.200 0.077 0.000 1.126 1548 S HN 0.616 nan 8.310 nan 0.000 0.464 1549 E N 0.874 121.021 120.200 -0.089 0.000 2.652 1549 E HA 0.029 4.378 4.350 -0.002 0.000 0.255 1549 E C -0.477 176.036 176.600 -0.144 0.000 0.952 1549 E CA 0.846 57.178 56.400 -0.114 0.000 0.947 1549 E CB -0.237 29.431 29.700 -0.054 0.000 0.912 1549 E HN 0.536 nan 8.360 nan 0.000 0.489 1550 D N 3.177 123.437 120.400 -0.233 0.000 2.837 1550 D HA -0.174 4.465 4.640 -0.002 0.000 0.230 1550 D C -0.957 175.208 176.300 -0.224 0.000 1.152 1550 D CA 1.006 54.902 54.000 -0.173 0.000 0.736 1550 D CB -0.440 40.367 40.800 0.012 0.000 1.084 1550 D HN 0.504 nan 8.370 nan 0.000 0.429 1551 E N -0.294 119.608 120.200 -0.496 0.000 2.279 1551 E HA 0.210 4.559 4.350 -0.002 0.000 0.252 1551 E C 0.081 176.388 176.600 -0.488 0.000 0.894 1551 E CA -0.467 55.765 56.400 -0.279 0.000 0.785 1551 E CB 0.820 30.449 29.700 -0.118 0.000 1.237 1551 E HN 0.199 nan 8.360 nan 0.000 0.418 1552 Y N 0.246 120.417 120.300 -0.214 0.000 2.444 1552 Y HA 0.221 4.770 4.550 -0.002 0.000 0.249 1552 Y C 1.066 176.550 175.900 -0.692 0.000 1.134 1552 Y CA -0.024 57.762 58.100 -0.523 0.000 1.261 1552 Y CB 0.441 38.444 38.460 -0.761 0.000 1.143 1552 Y HN 0.346 nan 8.280 nan 0.000 0.523 1553 F N -1.192 118.846 119.950 0.148 0.000 2.871 1553 F HA 0.190 4.716 4.527 -0.002 0.000 0.344 1553 F C 0.818 176.649 175.800 0.052 0.000 1.078 1553 F CA -0.971 57.102 58.000 0.122 0.000 1.149 1553 F CB -0.096 38.985 39.000 0.134 0.000 1.087 1553 F HN -0.259 nan 8.300 nan 0.000 0.557 1554 S N 1.780 117.567 115.700 0.145 0.000 2.555 1554 S HA 0.505 4.974 4.470 -0.002 0.000 0.293 1554 S C 0.243 174.850 174.600 0.012 0.000 1.248 1554 S CA -0.347 57.898 58.200 0.074 0.000 1.096 1554 S CB 0.579 63.806 63.200 0.044 0.000 0.881 1554 S HN 0.263 nan 8.310 nan 0.000 0.498 1555 A N 3.457 126.288 122.820 0.018 0.000 2.264 1555 A HA 0.948 5.267 4.320 -0.002 0.000 0.304 1555 A C 0.677 178.225 177.584 -0.059 0.000 1.100 1555 A CA -0.213 51.809 52.037 -0.024 0.000 0.839 1555 A CB 0.823 19.824 19.000 0.001 0.000 1.121 1555 A HN 1.646 nan 8.150 nan 0.000 0.496 1556 G N -1.793 106.953 108.800 -0.090 0.000 2.506 1556 G HA2 0.535 4.494 3.960 -0.002 0.000 0.292 1556 G HA3 0.535 4.494 3.960 -0.002 0.000 0.292 1556 G C -1.826 173.013 174.900 -0.102 0.000 1.425 1556 G CA -0.322 44.721 45.100 -0.095 0.000 0.788 1556 G HN 1.071 nan 8.290 nan 0.000 0.490 1557 V N 0.377 120.238 119.914 -0.088 0.000 2.495 1557 V HA 0.471 4.590 4.120 -0.002 0.000 0.298 1557 V C 0.459 176.501 176.094 -0.087 0.000 1.031 1557 V CA -0.779 61.472 62.300 -0.082 0.000 0.871 1557 V CB 1.602 33.390 31.823 -0.059 0.000 0.988 1557 V HN 0.661 nan 8.190 nan 0.000 0.432 1558 V N 5.015 124.877 119.914 -0.086 0.000 2.540 1558 V HA 0.111 4.230 4.120 -0.002 0.000 0.297 1558 V C 0.867 176.913 176.094 -0.081 0.000 1.024 1558 V CA 0.359 62.620 62.300 -0.066 0.000 1.105 1558 V CB 0.841 32.648 31.823 -0.027 0.000 0.938 1558 V HN 0.906 nan 8.190 nan 0.000 0.482 1559 K N 2.402 122.741 120.400 -0.101 0.000 2.438 1559 K HA 0.427 4.746 4.320 -0.002 0.000 0.206 1559 K C 0.269 176.791 176.600 -0.131 0.000 1.081 1559 K CA 0.578 56.800 56.287 -0.108 0.000 1.053 1559 K CB 1.271 33.707 32.500 -0.106 0.000 0.908 1559 K HN 0.905 nan 8.250 nan 0.000 0.556 1560 G N -0.701 107.995 108.800 -0.174 0.000 2.601 1560 G HA2 0.363 4.322 3.960 -0.002 0.000 0.291 1560 G HA3 0.363 4.322 3.960 -0.002 0.000 0.291 1560 G C -1.963 172.843 174.900 -0.157 0.000 1.456 1560 G CA -0.679 44.338 45.100 -0.138 0.000 0.804 1560 G HN 0.064 nan 8.290 nan 0.000 0.499 1561 H N 0.880 120.062 119.070 0.186 0.000 2.689 1561 H HA 0.581 5.136 4.556 -0.002 0.000 0.346 1561 H C -0.442 174.982 175.328 0.160 0.000 1.037 1561 H CA -0.551 55.565 56.048 0.113 0.000 1.234 1561 H CB 2.300 32.069 29.762 0.011 0.000 1.572 1561 H HN 0.279 nan 8.280 nan 0.000 0.524 1562 R N 1.967 122.632 120.500 0.274 0.000 2.575 1562 R HA 0.274 4.613 4.340 -0.002 0.000 0.293 1562 R C -0.525 175.812 176.300 0.062 0.000 0.983 1562 R CA -0.768 55.386 56.100 0.090 0.000 0.887 1562 R CB 2.893 33.096 30.300 -0.161 0.000 1.184 1562 R HN 0.536 nan 8.270 nan 0.000 0.445 1563 K N 2.263 122.675 120.400 0.019 0.000 2.404 1563 K HA 0.173 4.492 4.320 -0.002 0.000 0.257 1563 K C -0.756 175.845 176.600 0.002 0.000 1.026 1563 K CA -0.309 56.003 56.287 0.043 0.000 0.951 1563 K CB 0.863 33.372 32.500 0.015 0.000 1.203 1563 K HN 0.273 nan 8.250 nan 0.000 0.446 1564 E N 2.445 122.672 120.200 0.045 0.000 2.073 1564 E HA 0.047 4.396 4.350 -0.002 0.000 0.269 1564 E C -0.544 176.082 176.600 0.044 0.000 0.917 1564 E CA -0.117 56.254 56.400 -0.049 0.000 0.757 1564 E CB 1.392 30.918 29.700 -0.289 0.000 1.111 1564 E HN 0.801 nan 8.360 nan 0.000 0.410 1565 S N 1.761 117.462 115.700 0.002 0.000 3.550 1565 S HA -0.236 4.233 4.470 -0.002 0.000 0.372 1565 S C 0.953 175.569 174.600 0.027 0.000 0.966 1565 S CA 0.875 59.081 58.200 0.011 0.000 1.229 1565 S CB -2.134 61.068 63.200 0.003 0.000 0.917 1565 S HN 1.171 nan 8.310 nan 0.000 0.496 1566 G N -0.606 108.209 108.800 0.025 0.000 2.141 1566 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.242 1566 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.242 1566 G C -0.343 174.570 174.900 0.021 0.000 0.982 1566 G CA 0.293 45.403 45.100 0.017 0.000 0.662 1566 G HN 0.964 nan 8.290 nan 0.000 0.527 1567 E N -0.322 119.912 120.200 0.056 0.000 2.272 1567 E HA 0.535 4.884 4.350 -0.002 0.000 0.269 1567 E C -0.520 176.105 176.600 0.043 0.000 0.877 1567 E CA -0.958 55.454 56.400 0.020 0.000 0.755 1567 E CB 2.406 32.114 29.700 0.013 0.000 1.192 1567 E HN 0.122 nan 8.360 nan 0.000 0.422 1568 L N 3.723 124.894 121.223 -0.087 0.000 2.305 1568 L HA 0.394 4.733 4.340 -0.002 0.000 0.281 1568 L C -1.432 175.319 176.870 -0.198 0.000 1.085 1568 L CA -0.263 54.525 54.840 -0.086 0.000 0.813 1568 L CB 0.178 42.142 42.059 -0.158 0.000 1.157 1568 L HN 0.623 nan 8.230 nan 0.000 0.436 1569 Y N 3.405 123.671 120.300 -0.057 0.000 2.462 1569 Y HA 0.425 4.974 4.550 -0.002 0.000 0.346 1569 Y C -0.767 175.262 175.900 0.214 0.000 0.976 1569 Y CA -0.568 57.601 58.100 0.114 0.000 1.044 1569 Y CB 1.770 40.254 38.460 0.039 0.000 1.230 1569 Y HN 0.370 nan 8.280 nan 0.000 0.455 1570 Y N 0.216 120.850 120.300 0.557 0.000 2.387 1570 Y HA 0.437 4.985 4.550 -0.002 0.000 0.336 1570 Y C 0.213 176.349 175.900 0.394 0.000 1.067 1570 Y CA -0.718 57.633 58.100 0.419 0.000 1.114 1570 Y CB 2.159 40.760 38.460 0.235 0.000 1.208 1570 Y HN 0.463 nan 8.280 nan 0.000 0.458 1571 S N 4.521 120.339 115.700 0.196 0.000 2.404 1571 S HA 0.493 4.962 4.470 -0.002 0.000 0.309 1571 S C -0.874 173.650 174.600 -0.127 0.000 1.076 1571 S CA -0.631 57.341 58.200 -0.381 0.000 1.095 1571 S CB -0.487 62.240 63.200 -0.787 0.000 0.972 1571 S HN 0.410 nan 8.310 nan 0.000 0.484 1572 I N 4.297 124.852 120.570 -0.025 0.000 2.336 1572 I HA 0.394 4.563 4.170 -0.002 0.000 0.292 1572 I C 0.484 176.565 176.117 -0.060 0.000 0.991 1572 I CA -0.553 60.721 61.300 -0.044 0.000 1.227 1572 I CB 1.360 39.293 38.000 -0.112 0.000 1.366 1572 I HN 0.697 nan 8.210 nan 0.000 0.466 1573 E N 6.591 126.743 120.200 -0.080 0.000 2.175 1573 E HA 0.378 4.727 4.350 -0.002 0.000 0.278 1573 E C -0.895 175.676 176.600 -0.048 0.000 0.969 1573 E CA -0.638 55.722 56.400 -0.067 0.000 0.796 1573 E CB 1.367 31.024 29.700 -0.072 0.000 1.104 1573 E HN 0.523 nan 8.360 nan 0.000 0.395 1574 K N 4.137 124.521 120.400 -0.028 0.000 2.601 1574 K HA 0.131 4.450 4.320 -0.002 0.000 0.249 1574 K C -1.167 175.426 176.600 -0.010 0.000 0.966 1574 K CA -0.349 55.928 56.287 -0.017 0.000 0.827 1574 K CB 0.878 33.376 32.500 -0.003 0.000 1.178 1574 K HN 0.649 nan 8.250 nan 0.000 0.437 1575 E N 2.570 122.763 120.200 -0.012 0.000 2.271 1575 E HA -0.236 4.113 4.350 -0.002 0.000 0.223 1575 E C 0.413 177.006 176.600 -0.012 0.000 1.223 1575 E CA 0.649 57.044 56.400 -0.008 0.000 0.704 1575 E CB -1.557 28.143 29.700 -0.001 0.000 1.194 1575 E HN 1.165 nan 8.360 nan 0.000 0.375 1576 G N -0.048 108.741 108.800 -0.018 0.000 2.168 1576 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.263 1576 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.263 1576 G C 0.108 174.993 174.900 -0.025 0.000 0.977 1576 G CA 1.065 46.153 45.100 -0.020 0.000 0.659 1576 G HN 0.393 nan 8.290 nan 0.000 0.533 1577 Q N -1.123 118.660 119.800 -0.027 0.000 2.421 1577 Q HA 0.685 5.024 4.340 -0.002 0.000 0.280 1577 Q C -0.147 175.822 176.000 -0.051 0.000 1.085 1577 Q CA -0.951 54.831 55.803 -0.035 0.000 0.807 1577 Q CB 1.842 30.568 28.738 -0.021 0.000 1.405 1577 Q HN 0.384 nan 8.270 nan 0.000 0.419 1578 R N 0.957 121.406 120.500 -0.086 0.000 2.711 1578 R HA 0.632 4.971 4.340 -0.002 0.000 0.284 1578 R C -0.822 175.378 176.300 -0.167 0.000 0.968 1578 R CA -0.807 55.209 56.100 -0.142 0.000 0.924 1578 R CB 1.882 32.038 30.300 -0.240 0.000 1.162 1578 R HN 0.344 nan 8.270 nan 0.000 0.465 1579 K N 1.079 121.395 120.400 -0.140 0.000 2.482 1579 K HA 0.343 4.662 4.320 -0.002 0.000 0.257 1579 K C -1.328 175.178 176.600 -0.157 0.000 0.969 1579 K CA -0.764 55.441 56.287 -0.136 0.000 0.842 1579 K CB 1.977 34.461 32.500 -0.026 0.000 1.359 1579 K HN 0.366 nan 8.250 nan 0.000 0.441 1580 W N 1.174 122.460 121.300 -0.024 0.000 2.365 1580 W HA 0.381 5.040 4.660 -0.002 0.000 0.316 1580 W C -0.518 175.951 176.519 -0.083 0.000 1.164 1580 W CA -0.268 57.121 57.345 0.074 0.000 1.204 1580 W CB 0.681 30.181 29.460 0.068 0.000 1.213 1580 W HN 0.385 nan 8.180 nan 0.000 0.539 1581 Y N 2.247 122.840 120.300 0.489 0.000 2.442 1581 Y HA 0.310 4.859 4.550 -0.001 0.000 0.344 1581 Y C 0.403 176.485 175.900 0.302 0.000 0.976 1581 Y CA -1.504 56.786 58.100 0.317 0.000 1.040 1581 Y CB 1.523 40.105 38.460 0.203 0.000 1.228 1581 Y HN 0.098 nan 8.280 nan 0.000 0.451 1582 K N 1.996 122.541 120.400 0.242 0.000 2.258 1582 K HA 0.119 4.438 4.320 -0.002 0.000 0.264 1582 K C 1.160 177.843 176.600 0.137 0.000 1.007 1582 K CA -0.383 55.869 56.287 -0.059 0.000 0.941 1582 K CB 1.060 33.481 32.500 -0.132 0.000 0.966 1582 K HN 0.797 nan 8.250 nan 0.000 0.480 1583 R N 2.417 122.967 120.500 0.083 0.000 2.140 1583 R HA -0.223 4.116 4.340 -0.002 0.000 0.250 1583 R C 1.936 178.371 176.300 0.225 0.000 1.150 1583 R CA 2.235 58.507 56.100 0.287 0.000 0.966 1583 R CB -0.236 30.153 30.300 0.148 0.000 0.869 1583 R HN 0.688 nan 8.270 nan 0.000 0.445 1584 M N -0.354 119.325 119.600 0.133 0.000 2.549 1584 M HA 0.011 4.490 4.480 -0.002 0.000 0.260 1584 M C 1.534 177.918 176.300 0.140 0.000 1.076 1584 M CA 1.653 57.036 55.300 0.138 0.000 1.090 1584 M CB 0.109 32.767 32.600 0.095 0.000 1.418 1584 M HN 0.418 nan 8.290 nan 0.000 0.486 1585 A N -0.030 122.877 122.820 0.146 0.000 2.195 1585 A HA 0.217 4.536 4.320 -0.002 0.000 0.210 1585 A C 0.647 178.257 177.584 0.044 0.000 1.165 1585 A CA 0.289 52.409 52.037 0.138 0.000 0.806 1585 A CB -0.346 18.811 19.000 0.261 0.000 0.847 1585 A HN 0.395 nan 8.150 nan 0.000 0.482 1586 V N -0.949 118.967 119.914 0.003 0.000 2.407 1586 V HA 0.729 4.848 4.120 -0.002 0.000 0.278 1586 V C -0.440 175.582 176.094 -0.120 0.000 1.037 1586 V CA -0.725 61.469 62.300 -0.177 0.000 0.900 1586 V CB 0.526 32.085 31.823 -0.439 0.000 0.983 1586 V HN 0.215 nan 8.190 nan 0.000 0.459 1587 I N 4.368 124.846 120.570 -0.154 0.000 3.002 1587 I HA 0.554 4.723 4.170 -0.002 0.000 0.310 1587 I C -0.722 175.346 176.117 -0.081 0.000 1.087 1587 I CA -1.001 60.219 61.300 -0.134 0.000 1.017 1587 I CB 2.557 40.394 38.000 -0.272 0.000 1.226 1587 I HN 0.477 nan 8.210 nan 0.000 0.443 1588 L N 2.343 123.574 121.223 0.014 0.000 2.349 1588 L HA 0.392 4.731 4.340 -0.002 0.000 0.278 1588 L C 0.232 177.245 176.870 0.237 0.000 0.996 1588 L CA -0.535 54.331 54.840 0.042 0.000 0.825 1588 L CB 1.939 43.917 42.059 -0.135 0.000 1.243 1588 L HN 0.727 nan 8.230 nan 0.000 0.412 1589 S N 2.719 118.530 115.700 0.185 0.000 2.606 1589 S HA 0.118 4.587 4.470 -0.002 0.000 0.257 1589 S C 1.158 175.764 174.600 0.011 0.000 1.327 1589 S CA -0.661 57.534 58.200 -0.008 0.000 0.984 1589 S CB 1.037 64.236 63.200 -0.002 0.000 0.941 1589 S HN 0.673 nan 8.310 nan 0.000 0.576 1590 L N 0.513 121.691 121.223 -0.074 0.000 2.012 1590 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 1590 L C 2.517 179.413 176.870 0.042 0.000 1.073 1590 L CA 2.612 57.506 54.840 0.089 0.000 0.748 1590 L CB -1.348 40.696 42.059 -0.026 0.000 0.891 1590 L HN 1.086 nan 8.230 nan 0.000 0.431 1591 E N -0.543 119.641 120.200 -0.026 0.000 2.077 1591 E HA -0.275 4.074 4.350 -0.002 0.000 0.193 1591 E C 2.082 178.646 176.600 -0.060 0.000 0.989 1591 E CA 1.412 57.790 56.400 -0.036 0.000 0.800 1591 E CB 0.008 29.685 29.700 -0.039 0.000 0.746 1591 E HN 0.649 nan 8.360 nan 0.000 0.452 1592 Q N -0.482 119.276 119.800 -0.070 0.000 2.119 1592 Q HA -0.073 4.266 4.340 -0.002 0.000 0.201 1592 Q C 2.241 178.113 176.000 -0.213 0.000 0.972 1592 Q CA 1.094 56.832 55.803 -0.108 0.000 0.847 1592 Q CB -0.145 28.544 28.738 -0.083 0.000 0.903 1592 Q HN 0.379 nan 8.270 nan 0.000 0.433 1593 G N 1.607 110.204 108.800 -0.338 0.000 2.421 1593 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.216 1593 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.216 1593 G C 1.271 175.897 174.900 -0.458 0.000 1.171 1593 G CA 0.810 45.426 45.100 -0.806 0.000 0.775 1593 G HN 0.240 nan 8.290 nan 0.000 0.543 1594 N N 0.924 119.504 118.700 -0.201 0.000 2.149 1594 N HA -0.095 4.644 4.740 -0.002 0.000 0.188 1594 N C 2.263 177.731 175.510 -0.070 0.000 1.019 1594 N CA 0.819 53.820 53.050 -0.082 0.000 0.857 1594 N CB -0.376 38.098 38.487 -0.021 0.000 0.997 1594 N HN 0.376 nan 8.380 nan 0.000 0.426 1595 R N 0.510 120.963 120.500 -0.079 0.000 2.159 1595 R HA -0.018 4.321 4.340 -0.002 0.000 0.237 1595 R C 1.773 178.063 176.300 -0.017 0.000 1.131 1595 R CA 0.776 56.850 56.100 -0.044 0.000 0.982 1595 R CB -0.216 30.056 30.300 -0.047 0.000 0.868 1595 R HN 0.275 nan 8.270 nan 0.000 0.453 1596 L N -0.666 120.530 121.223 -0.044 0.000 2.554 1596 L HA 0.120 4.459 4.340 -0.002 0.000 0.225 1596 L C 2.411 179.344 176.870 0.104 0.000 1.104 1596 L CA 0.024 54.904 54.840 0.066 0.000 0.866 1596 L CB -0.161 41.869 42.059 -0.049 0.000 1.047 1596 L HN 0.075 nan 8.230 nan 0.000 0.468 1597 R N 0.902 121.403 120.500 0.001 0.000 2.103 1597 R HA -0.223 4.116 4.340 -0.002 0.000 0.242 1597 R C 1.968 178.290 176.300 0.037 0.000 1.142 1597 R CA 1.847 57.963 56.100 0.027 0.000 0.960 1597 R CB 0.122 30.435 30.300 0.021 0.000 0.858 1597 R HN 0.317 nan 8.270 nan 0.000 0.439 1598 E N 0.099 120.309 120.200 0.017 0.000 2.017 1598 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 1598 E C 1.949 178.516 176.600 -0.054 0.000 0.997 1598 E CA 1.443 57.837 56.400 -0.011 0.000 0.804 1598 E CB -0.250 29.440 29.700 -0.017 0.000 0.757 1598 E HN 0.351 nan 8.360 nan 0.000 0.448 1599 Q N -0.693 119.051 119.800 -0.094 0.000 2.020 1599 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 1599 Q C 0.897 176.612 176.000 -0.474 0.000 0.982 1599 Q CA 1.419 57.022 55.803 -0.334 0.000 0.838 1599 Q CB 0.026 28.458 28.738 -0.511 0.000 0.899 1599 Q HN 0.405 nan 8.270 nan 0.000 0.423 1600 Y N -0.738 119.545 120.300 -0.028 0.000 2.524 1600 Y HA 0.288 4.838 4.550 0.000 0.000 0.266 1600 Y C 1.525 177.411 175.900 -0.025 0.000 1.180 1600 Y CA -0.155 57.928 58.100 -0.028 0.000 1.244 1600 Y CB -0.278 38.164 38.460 -0.031 0.000 1.125 1600 Y HN 0.190 nan 8.280 nan 0.000 0.524 1601 G N 1.546 110.385 108.800 0.065 0.000 3.025 1601 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.219 1601 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.219 1601 G C 0.494 175.422 174.900 0.046 0.000 1.229 1601 G CA 1.632 46.764 45.100 0.054 0.000 0.764 1601 G HN 0.514 nan 8.290 nan 0.000 0.857 1602 L N 0.000 121.232 121.223 0.015 0.000 2.949 1602 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 1602 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 1602 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 1602 L HN 0.000 nan 8.230 nan 0.000 0.502