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_E 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 0.000 174.365 174.600 -0.392 0.000 1.055 1485 S CA 0.000 57.930 58.200 -0.450 0.000 1.107 1485 S CB 0.000 62.977 63.200 -0.372 0.000 0.593 1486 F N 0.521 120.500 119.950 0.048 0.000 2.294 1486 F HA 0.644 5.170 4.527 -0.002 0.000 0.319 1486 F C 1.098 176.930 175.800 0.054 0.000 1.107 1486 F CA -1.391 56.658 58.000 0.082 0.000 1.094 1486 F CB 0.218 39.255 39.000 0.062 0.000 1.508 1486 F HN 0.120 nan 8.300 nan 0.000 0.506 1487 V N 0.986 121.085 119.914 0.308 0.000 2.694 1487 V HA 0.261 4.383 4.120 0.002 0.000 0.306 1487 V C 0.965 177.122 176.094 0.106 0.000 1.054 1487 V CA 1.305 63.704 62.300 0.165 0.000 1.161 1487 V CB -0.023 31.876 31.823 0.127 0.000 0.916 1487 V HN 1.032 nan 8.190 nan 0.000 0.490 1488 G N 3.515 112.350 108.800 0.059 0.000 2.217 1488 G HA2 -0.196 3.765 3.960 0.002 0.000 0.246 1488 G HA3 -0.196 3.765 3.960 0.002 0.000 0.246 1488 G C -0.198 174.714 174.900 0.021 0.000 0.990 1488 G CA -0.141 44.978 45.100 0.032 0.000 0.627 1488 G HN 0.537 nan 8.290 nan 0.000 0.522 1489 L N 1.053 122.290 121.223 0.024 0.000 2.380 1489 L HA 0.630 4.971 4.340 0.002 0.000 0.273 1489 L C 1.086 177.945 176.870 -0.019 0.000 1.138 1489 L CA -0.365 54.479 54.840 0.006 0.000 0.832 1489 L CB 0.799 42.860 42.059 0.004 0.000 1.124 1489 L HN 0.259 nan 8.230 nan 0.000 0.454 1490 R N 1.715 122.208 120.500 -0.011 0.000 2.543 1490 R HA 0.565 4.906 4.340 0.002 0.000 0.277 1490 R C -0.708 175.584 176.300 -0.013 0.000 1.074 1490 R CA 0.001 56.094 56.100 -0.012 0.000 1.076 1490 R CB 0.618 30.920 30.300 0.002 0.000 0.993 1490 R HN 0.532 nan 8.270 nan 0.000 0.459 1491 V N -0.239 119.668 119.914 -0.013 0.000 3.202 1491 V HA 0.718 4.839 4.120 0.002 0.000 0.306 1491 V C -1.256 174.877 176.094 0.066 0.000 1.283 1491 V CA -0.954 61.349 62.300 0.006 0.000 1.065 1491 V CB 2.447 34.254 31.823 -0.027 0.000 1.079 1491 V HN 0.300 nan 8.190 nan 0.000 0.448 1492 V N 1.110 121.091 119.914 0.111 0.000 2.409 1492 V HA 0.938 5.059 4.120 0.002 0.000 0.290 1492 V C 0.219 176.534 176.094 0.368 0.000 1.017 1492 V CA 0.357 62.788 62.300 0.219 0.000 0.841 1492 V CB 0.775 32.668 31.823 0.116 0.000 1.003 1492 V HN 1.570 nan 8.190 nan 0.000 0.426 1493 A N 4.788 127.915 122.820 0.512 0.000 2.498 1493 A HA 0.952 5.274 4.320 0.002 0.000 0.298 1493 A C -0.805 177.027 177.584 0.413 0.000 1.075 1493 A CA -0.979 51.376 52.037 0.529 0.000 0.714 1493 A CB 2.013 21.259 19.000 0.410 0.000 1.299 1493 A HN 0.906 nan 8.150 nan 0.000 0.407 1494 K N 0.904 121.230 120.400 -0.122 0.000 2.213 1494 K HA 0.474 4.795 4.320 0.002 0.000 0.270 1494 K C 0.014 176.564 176.600 -0.084 0.000 1.002 1494 K CA -0.422 55.620 56.287 -0.409 0.000 0.868 1494 K CB 0.855 32.688 32.500 -1.112 0.000 1.093 1494 K HN 0.880 nan 8.250 nan 0.000 0.454 1495 W N 1.963 123.263 121.300 -0.000 0.000 3.132 1495 W HA 0.235 4.895 4.660 0.001 0.000 0.364 1495 W C -0.920 175.614 176.519 0.025 0.000 1.129 1495 W CA -0.704 56.675 57.345 0.058 0.000 1.815 1495 W CB -0.508 29.002 29.460 0.082 0.000 1.099 1495 W HN 0.542 nan 8.180 nan 0.000 0.605 1496 S N 0.759 116.271 115.700 -0.313 0.000 2.541 1496 S HA 0.468 4.940 4.470 0.002 0.000 0.280 1496 S C -0.064 174.410 174.600 -0.211 0.000 1.112 1496 S CA -0.557 57.507 58.200 -0.226 0.000 0.925 1496 S CB 1.761 64.654 63.200 -0.513 0.000 1.067 1496 S HN 0.176 nan 8.310 nan 0.000 0.479 1497 S N 1.856 117.493 115.700 -0.105 0.000 2.558 1497 S HA 0.149 4.621 4.470 0.002 0.000 0.293 1497 S C 0.586 175.094 174.600 -0.154 0.000 1.292 1497 S CA 0.195 58.334 58.200 -0.102 0.000 1.063 1497 S CB -0.706 62.462 63.200 -0.052 0.000 0.831 1497 S HN 2.130 nan 8.310 nan 0.000 0.499 1498 N N -0.233 118.368 118.700 -0.166 0.000 2.716 1498 N HA -0.127 4.614 4.740 0.002 0.000 0.250 1498 N C -0.073 175.281 175.510 -0.261 0.000 1.033 1498 N CA 1.162 54.098 53.050 -0.191 0.000 0.727 1498 N CB -1.745 36.662 38.487 -0.132 0.000 0.950 1498 N HN 1.043 nan 8.380 nan 0.000 0.541 1499 G N -2.394 106.198 108.800 -0.347 0.000 2.601 1499 G HA2 0.614 4.575 3.960 0.002 0.000 0.317 1499 G HA3 0.614 4.575 3.960 0.002 0.000 0.317 1499 G C -0.705 173.936 174.900 -0.431 0.000 1.246 1499 G CA -0.923 43.948 45.100 -0.381 0.000 1.012 1499 G HN 0.181 nan 8.290 nan 0.000 0.494 1500 Y N -1.256 118.768 120.300 -0.461 0.000 2.289 1500 Y HA 0.496 5.048 4.550 0.002 0.000 0.332 1500 Y C 0.079 175.548 175.900 -0.718 0.000 1.324 1500 Y CA -0.022 57.757 58.100 -0.536 0.000 1.478 1500 Y CB 0.792 38.839 38.460 -0.690 0.000 1.378 1500 Y HN 0.247 nan 8.280 nan 0.000 0.558 1501 F N 0.736 120.495 119.950 -0.318 0.000 2.410 1501 F HA 0.349 4.877 4.527 0.002 0.000 0.349 1501 F C -0.812 174.833 175.800 -0.258 0.000 1.117 1501 F CA -0.782 57.116 58.000 -0.170 0.000 1.104 1501 F CB 0.154 39.120 39.000 -0.057 0.000 1.122 1501 F HN 0.233 nan 8.300 nan 0.000 0.483 1502 Y N 0.435 120.965 120.300 0.384 0.000 2.487 1502 Y HA 0.351 4.902 4.550 0.001 0.000 0.337 1502 Y C 0.396 176.574 175.900 0.464 0.000 1.076 1502 Y CA -1.175 57.156 58.100 0.384 0.000 1.115 1502 Y CB 1.747 40.432 38.460 0.376 0.000 1.235 1502 Y HN 0.462 nan 8.280 nan 0.000 0.468 1503 S N 1.077 117.069 115.700 0.486 0.000 2.525 1503 S HA 0.549 5.020 4.470 0.002 0.000 0.285 1503 S C 0.118 174.904 174.600 0.310 0.000 1.283 1503 S CA 0.385 58.776 58.200 0.318 0.000 1.072 1503 S CB -0.474 62.867 63.200 0.236 0.000 0.867 1503 S HN 0.957 nan 8.310 nan 0.000 0.492 1504 G N 3.126 111.987 108.800 0.102 0.000 2.782 1504 G HA2 0.587 4.548 3.960 0.002 0.000 0.304 1504 G HA3 0.587 4.548 3.960 0.002 0.000 0.304 1504 G C -1.762 173.053 174.900 -0.142 0.000 1.315 1504 G CA -0.826 44.184 45.100 -0.149 0.000 0.791 1504 G HN 0.741 nan 8.290 nan 0.000 0.519 1505 K N 0.065 120.335 120.400 -0.216 0.000 2.482 1505 K HA 0.532 4.854 4.320 0.002 0.000 0.251 1505 K C -0.433 176.081 176.600 -0.142 0.000 0.936 1505 K CA -0.734 55.477 56.287 -0.127 0.000 0.791 1505 K CB 1.434 33.887 32.500 -0.079 0.000 1.213 1505 K HN 0.277 nan 8.250 nan 0.000 0.428 1506 I N 4.259 124.775 120.570 -0.091 0.000 2.581 1506 I HA -0.026 4.145 4.170 0.002 0.000 0.285 1506 I C 1.073 177.187 176.117 -0.005 0.000 1.129 1506 I CA 0.511 61.782 61.300 -0.049 0.000 1.397 1506 I CB 0.884 38.865 38.000 -0.030 0.000 1.399 1506 I HN 0.874 nan 8.210 nan 0.000 0.537 1507 T N 6.545 121.098 114.554 -0.003 0.000 3.031 1507 T HA 0.114 4.465 4.350 0.002 0.000 0.254 1507 T C 0.803 175.527 174.700 0.040 0.000 1.060 1507 T CA 0.605 62.706 62.100 0.003 0.000 1.135 1507 T CB 0.340 69.190 68.868 -0.030 0.000 0.896 1507 T HN 0.617 nan 8.240 nan 0.000 0.472 1508 R N 0.477 121.023 120.500 0.077 0.000 2.664 1508 R HA 0.198 4.539 4.340 0.002 0.000 0.266 1508 R C -2.335 174.032 176.300 0.110 0.000 1.046 1508 R CA -0.575 55.573 56.100 0.080 0.000 0.885 1508 R CB 1.253 31.572 30.300 0.032 0.000 1.254 1508 R HN -0.009 nan 8.270 nan 0.000 0.465 1509 D N 3.198 123.637 120.400 0.065 0.000 2.411 1509 D HA 0.150 4.791 4.640 0.002 0.000 0.225 1509 D C 0.603 176.823 176.300 -0.134 0.000 1.156 1509 D CA -0.065 53.885 54.000 -0.083 0.000 0.874 1509 D CB 1.629 42.415 40.800 -0.023 0.000 1.034 1509 D HN 0.318 nan 8.370 nan 0.000 0.502 1510 V N 3.063 122.869 119.914 -0.181 0.000 3.510 1510 V HA 0.163 4.284 4.120 0.002 0.000 0.270 1510 V C 1.365 177.378 176.094 -0.135 0.000 1.201 1510 V CA 0.761 62.992 62.300 -0.115 0.000 1.166 1510 V CB -1.134 30.645 31.823 -0.072 0.000 0.825 1510 V HN 0.872 nan 8.190 nan 0.000 0.484 1511 G N -0.086 108.584 108.800 -0.218 0.000 2.785 1511 G HA2 0.235 4.197 3.960 0.002 0.000 0.685 1511 G HA3 0.235 4.197 3.960 0.002 0.000 0.685 1511 G C 0.340 175.159 174.900 -0.134 0.000 1.480 1511 G CA -0.551 44.451 45.100 -0.164 0.000 0.915 1511 G HN 1.778 nan 8.290 nan 0.000 0.576 1512 A N -0.679 122.084 122.820 -0.095 0.000 2.996 1512 A HA 0.419 4.741 4.320 0.002 0.000 0.257 1512 A C 2.330 179.884 177.584 -0.049 0.000 1.394 1512 A CA 1.271 53.276 52.037 -0.053 0.000 0.820 1512 A CB -1.581 17.398 19.000 -0.035 0.000 1.054 1512 A HN 3.396 nan 8.150 nan 0.000 0.619 1513 G N -1.869 106.883 108.800 -0.080 0.000 2.166 1513 G HA2 -0.301 3.661 3.960 0.002 0.000 0.260 1513 G HA3 -0.301 3.661 3.960 0.002 0.000 0.260 1513 G C 0.072 174.979 174.900 0.013 0.000 0.986 1513 G CA 1.386 46.479 45.100 -0.011 0.000 0.683 1513 G HN 1.190 nan 8.290 nan 0.000 0.527 1514 K N -0.772 119.548 120.400 -0.134 0.000 2.203 1514 K HA 0.696 5.017 4.320 0.002 0.000 0.251 1514 K C -1.014 175.434 176.600 -0.254 0.000 0.944 1514 K CA -0.768 55.497 56.287 -0.036 0.000 0.829 1514 K CB 1.442 33.939 32.500 -0.004 0.000 1.125 1514 K HN 0.139 nan 8.250 nan 0.000 0.430 1515 Y N 0.350 120.670 120.300 0.033 0.000 2.545 1515 Y HA 0.310 4.862 4.550 0.003 0.000 0.348 1515 Y C -0.223 175.685 175.900 0.012 0.000 1.002 1515 Y CA -1.038 57.074 58.100 0.020 0.000 1.039 1515 Y CB 1.661 40.129 38.460 0.014 0.000 1.271 1515 Y HN 0.350 nan 8.280 nan 0.000 0.467 1516 K N 3.170 123.652 120.400 0.136 0.000 2.227 1516 K HA 0.629 4.950 4.320 0.002 0.000 0.280 1516 K C -1.493 175.117 176.600 0.016 0.000 1.041 1516 K CA -0.206 56.112 56.287 0.052 0.000 0.905 1516 K CB 0.472 32.977 32.500 0.008 0.000 1.068 1516 K HN 0.695 nan 8.250 nan 0.000 0.470 1517 L N 4.458 125.651 121.223 -0.051 0.000 2.333 1517 L HA 0.507 4.849 4.340 0.002 0.000 0.269 1517 L C -0.892 175.808 176.870 -0.284 0.000 1.010 1517 L CA -1.446 53.264 54.840 -0.217 0.000 0.818 1517 L CB 1.594 43.403 42.059 -0.417 0.000 1.306 1517 L HN 0.555 nan 8.230 nan 0.000 0.430 1518 L N 2.173 123.201 121.223 -0.324 0.000 2.353 1518 L HA 0.500 4.842 4.340 0.002 0.000 0.270 1518 L C -0.855 175.869 176.870 -0.244 0.000 1.003 1518 L CA 0.060 54.777 54.840 -0.205 0.000 0.862 1518 L CB 0.575 42.568 42.059 -0.109 0.000 1.221 1518 L HN 0.177 nan 8.230 nan 0.000 0.430 1519 F N 2.625 122.569 119.950 -0.011 0.000 2.459 1519 F HA 0.188 4.718 4.527 0.005 0.000 0.346 1519 F C 1.526 177.353 175.800 0.045 0.000 1.128 1519 F CA -0.017 58.020 58.000 0.062 0.000 1.268 1519 F CB 0.460 39.522 39.000 0.104 0.000 1.161 1519 F HN 0.533 nan 8.300 nan 0.000 0.583 1520 D N 0.567 121.104 120.400 0.229 0.000 2.203 1520 D HA -0.216 4.426 4.640 0.002 0.000 0.199 1520 D C 1.590 177.959 176.300 0.116 0.000 0.997 1520 D CA 1.720 55.804 54.000 0.139 0.000 0.863 1520 D CB -0.432 40.453 40.800 0.142 0.000 0.928 1520 D HN 0.585 nan 8.370 nan 0.000 0.458 1521 D N -1.057 119.425 120.400 0.137 0.000 2.336 1521 D HA 0.063 4.705 4.640 0.002 0.000 0.229 1521 D C 1.552 177.894 176.300 0.069 0.000 1.061 1521 D CA 0.878 54.921 54.000 0.072 0.000 0.875 1521 D CB -0.029 40.784 40.800 0.023 0.000 0.904 1521 D HN 0.297 nan 8.370 nan 0.000 0.525 1522 G N -0.107 108.750 108.800 0.094 0.000 2.284 1522 G HA2 -0.328 3.633 3.960 0.002 0.000 0.230 1522 G HA3 -0.328 3.633 3.960 0.002 0.000 0.230 1522 G C 0.043 174.999 174.900 0.094 0.000 1.021 1522 G CA 0.085 45.227 45.100 0.071 0.000 0.619 1522 G HN 0.443 nan 8.290 nan 0.000 0.510 1523 Y N 2.481 122.756 120.300 -0.042 0.000 2.578 1523 Y HA 0.511 5.062 4.550 0.002 0.000 0.339 1523 Y C 0.385 176.291 175.900 0.011 0.000 1.231 1523 Y CA 0.383 58.411 58.100 -0.120 0.000 1.461 1523 Y CB 0.628 38.861 38.460 -0.378 0.000 1.323 1523 Y HN 0.403 nan 8.280 nan 0.000 0.590 1524 E N 4.467 124.180 120.200 -0.811 0.000 2.308 1524 E HA 0.649 5.001 4.350 0.002 0.000 0.275 1524 E C -1.700 174.433 176.600 -0.778 0.000 0.890 1524 E CA -0.685 55.375 56.400 -0.566 0.000 0.754 1524 E CB 1.007 30.551 29.700 -0.260 0.000 1.207 1524 E HN 0.892 nan 8.360 nan 0.000 0.426 1525 C N 0.965 120.012 119.300 -0.421 0.000 3.259 1525 C HA 0.524 4.985 4.460 0.002 0.000 0.344 1525 C C -1.278 173.702 174.990 -0.016 0.000 1.401 1525 C CA -1.093 57.782 59.018 -0.238 0.000 1.219 1525 C CB 0.655 28.237 27.740 -0.264 0.000 1.521 1525 C HN 0.669 nan 8.230 nan 0.000 0.455 1526 D N 0.735 121.157 120.400 0.036 0.000 2.302 1526 D HA 0.616 5.258 4.640 0.002 0.000 0.248 1526 D C -0.344 176.054 176.300 0.164 0.000 1.094 1526 D CA 0.135 54.188 54.000 0.088 0.000 0.897 1526 D CB 1.681 42.518 40.800 0.062 0.000 1.200 1526 D HN 0.622 nan 8.370 nan 0.000 0.429 1527 V N 2.396 122.430 119.914 0.200 0.000 2.760 1527 V HA 0.136 4.258 4.120 0.002 0.000 0.309 1527 V C -0.130 176.100 176.094 0.227 0.000 1.077 1527 V CA -1.036 61.408 62.300 0.239 0.000 0.910 1527 V CB 2.507 34.513 31.823 0.306 0.000 1.008 1527 V HN 0.395 nan 8.190 nan 0.000 0.424 1528 L N 3.471 124.805 121.223 0.185 0.000 2.499 1528 L HA 0.222 4.564 4.340 0.002 0.000 0.273 1528 L C 1.669 178.659 176.870 0.201 0.000 1.195 1528 L CA 1.308 56.251 54.840 0.170 0.000 0.882 1528 L CB 0.898 43.028 42.059 0.120 0.000 1.133 1528 L HN 0.937 nan 8.230 nan 0.000 0.483 1529 G N 5.204 114.161 108.800 0.261 0.000 2.503 1529 G HA2 -0.317 3.644 3.960 0.002 0.000 0.221 1529 G HA3 -0.317 3.644 3.960 0.002 0.000 0.221 1529 G C 1.327 176.306 174.900 0.132 0.000 1.131 1529 G CA 1.057 46.291 45.100 0.224 0.000 0.756 1529 G HN 0.859 nan 8.290 nan 0.000 0.572 1530 K N -0.240 120.238 120.400 0.129 0.000 2.442 1530 K HA -0.017 4.305 4.320 0.002 0.000 0.198 1530 K C 0.498 177.185 176.600 0.146 0.000 1.044 1530 K CA 1.370 57.725 56.287 0.113 0.000 0.948 1530 K CB 0.158 32.713 32.500 0.092 0.000 0.762 1530 K HN 0.084 nan 8.250 nan 0.000 0.472 1531 D N 0.920 121.414 120.400 0.158 0.000 2.501 1531 D HA 0.251 4.893 4.640 0.002 0.000 0.226 1531 D C -0.544 175.921 176.300 0.274 0.000 1.198 1531 D CA -0.033 54.084 54.000 0.194 0.000 0.830 1531 D CB 0.347 41.188 40.800 0.068 0.000 1.014 1531 D HN 0.231 nan 8.370 nan 0.000 0.496 1532 I N 1.635 122.339 120.570 0.223 0.000 2.411 1532 I HA 0.213 4.384 4.170 0.002 0.000 0.284 1532 I C -0.274 175.927 176.117 0.139 0.000 1.012 1532 I CA -0.570 60.835 61.300 0.176 0.000 1.119 1532 I CB 1.896 39.907 38.000 0.019 0.000 1.261 1532 I HN -0.352 nan 8.210 nan 0.000 0.448 1533 L N 6.815 128.135 121.223 0.162 0.000 2.278 1533 L HA 0.324 4.665 4.340 0.002 0.000 0.287 1533 L C 0.254 177.153 176.870 0.049 0.000 1.072 1533 L CA -0.295 54.585 54.840 0.068 0.000 0.819 1533 L CB 1.123 43.145 42.059 -0.062 0.000 1.176 1533 L HN 0.533 nan 8.230 nan 0.000 0.435 1534 L N 5.935 127.208 121.223 0.083 0.000 2.423 1534 L HA 0.244 4.585 4.340 0.002 0.000 0.249 1534 L C -0.483 176.459 176.870 0.120 0.000 1.276 1534 L CA -0.305 54.572 54.840 0.062 0.000 1.199 1534 L CB -0.328 41.748 42.059 0.030 0.000 1.407 1534 L HN 0.801 nan 8.230 nan 0.000 0.410 1535 C N -0.237 119.062 119.300 -0.002 0.000 2.608 1535 C HA 0.758 5.220 4.460 0.002 0.000 0.325 1535 C C -0.851 174.103 174.990 -0.060 0.000 1.147 1535 C CA -0.925 58.044 59.018 -0.081 0.000 1.359 1535 C CB 1.491 28.908 27.740 -0.539 0.000 1.912 1535 C HN 0.637 nan 8.230 nan 0.000 0.466 1536 D N 3.749 124.130 120.400 -0.031 0.000 2.616 1536 D HA 0.645 5.286 4.640 0.002 0.000 0.238 1536 D C -2.168 174.091 176.300 -0.068 0.000 1.354 1536 D CA -0.182 53.803 54.000 -0.025 0.000 0.970 1536 D CB 1.938 42.732 40.800 -0.010 0.000 1.369 1536 D HN 0.720 nan 8.370 nan 0.000 0.585 1537 P HA 0.520 nan 4.420 nan 0.000 0.301 1537 P C 0.202 177.513 177.300 0.018 0.000 1.309 1537 P CA -0.710 62.360 63.100 -0.050 0.000 0.782 1537 P CB 1.060 32.597 31.700 -0.273 0.000 1.282 1538 I N 0.796 121.492 120.570 0.210 0.000 2.752 1538 I HA 0.002 4.173 4.170 0.002 0.000 0.289 1538 I C -1.894 174.349 176.117 0.210 0.000 1.197 1538 I CA -1.356 59.991 61.300 0.079 0.000 1.432 1538 I CB -0.427 37.574 38.000 0.002 0.000 1.359 1538 I HN 0.184 nan 8.210 nan 0.000 0.571 1539 P HA -0.019 nan 4.420 nan 0.000 0.265 1539 P C 0.930 178.345 177.300 0.191 0.000 1.187 1539 P CA 0.004 63.184 63.100 0.134 0.000 0.766 1539 P CB 0.554 32.283 31.700 0.049 0.000 0.820 1540 L N 1.728 123.082 121.223 0.219 0.000 2.030 1540 L HA -0.248 4.093 4.340 0.002 0.000 0.222 1540 L C 1.170 178.053 176.870 0.020 0.000 1.082 1540 L CA 1.806 56.688 54.840 0.069 0.000 0.785 1540 L CB -0.446 41.642 42.059 0.047 0.000 0.895 1540 L HN 0.482 nan 8.230 nan 0.000 0.439 1541 D N -0.666 119.751 120.400 0.029 0.000 2.460 1541 D HA 0.074 4.715 4.640 0.002 0.000 0.229 1541 D C 0.201 176.495 176.300 -0.010 0.000 1.170 1541 D CA 0.120 54.121 54.000 0.002 0.000 0.827 1541 D CB 0.214 41.017 40.800 0.004 0.000 0.973 1541 D HN 0.253 nan 8.370 nan 0.000 0.496 1542 T N 0.978 115.524 114.554 -0.014 0.000 2.919 1542 T HA 0.027 4.379 4.350 0.002 0.000 0.302 1542 T C 0.449 175.108 174.700 -0.067 0.000 1.031 1542 T CA -0.065 62.008 62.100 -0.046 0.000 1.127 1542 T CB 1.899 70.723 68.868 -0.072 0.000 0.952 1542 T HN 0.090 nan 8.240 nan 0.000 0.540 1543 E N 2.147 122.305 120.200 -0.069 0.000 2.259 1543 E HA 0.457 4.809 4.350 0.002 0.000 0.281 1543 E C -0.318 176.223 176.600 -0.097 0.000 1.027 1543 E CA -0.703 55.653 56.400 -0.073 0.000 0.838 1543 E CB 0.643 30.312 29.700 -0.052 0.000 1.066 1543 E HN 0.505 nan 8.360 nan 0.000 0.401 1544 V N 0.888 120.731 119.914 -0.118 0.000 3.105 1544 V HA 0.642 4.764 4.120 0.002 0.000 0.311 1544 V C -0.564 175.454 176.094 -0.127 0.000 1.287 1544 V CA -0.780 61.434 62.300 -0.144 0.000 1.066 1544 V CB 1.979 33.662 31.823 -0.233 0.000 1.105 1544 V HN 0.588 nan 8.190 nan 0.000 0.462 1545 T N 1.985 116.459 114.554 -0.134 0.000 2.809 1545 T HA 0.773 5.125 4.350 0.002 0.000 0.296 1545 T C -0.162 174.392 174.700 -0.244 0.000 1.015 1545 T CA 0.289 62.314 62.100 -0.126 0.000 0.954 1545 T CB 0.928 69.774 68.868 -0.037 0.000 0.950 1545 T HN 1.312 nan 8.240 nan 0.000 0.450 1546 A N 4.869 127.483 122.820 -0.342 0.000 2.260 1546 A HA 0.653 4.975 4.320 0.002 0.000 0.312 1546 A C 0.183 177.603 177.584 -0.273 0.000 1.321 1546 A CA -0.612 51.078 52.037 -0.579 0.000 0.928 1546 A CB -0.025 18.129 19.000 -1.410 0.000 1.158 1546 A HN 0.874 nan 8.150 nan 0.000 0.542 1547 L N 2.561 123.717 121.223 -0.112 0.000 2.439 1547 L HA 0.490 4.831 4.340 0.002 0.000 0.269 1547 L C 0.716 177.665 176.870 0.132 0.000 1.179 1547 L CA 0.117 54.931 54.840 -0.043 0.000 0.828 1547 L CB 1.063 43.080 42.059 -0.070 0.000 1.106 1547 L HN 0.897 nan 8.230 nan 0.000 0.467 1548 S N -0.174 115.525 115.700 -0.001 0.000 2.567 1548 S HA 0.239 4.711 4.470 0.002 0.000 0.270 1548 S C -0.977 173.555 174.600 -0.114 0.000 1.152 1548 S CA -1.150 57.056 58.200 0.010 0.000 0.835 1548 S CB 1.429 64.676 63.200 0.079 0.000 1.115 1548 S HN 0.614 nan 8.310 nan 0.000 0.459 1549 E N 0.864 121.011 120.200 -0.088 0.000 2.652 1549 E HA 0.001 4.352 4.350 0.002 0.000 0.255 1549 E C -0.467 176.042 176.600 -0.151 0.000 0.952 1549 E CA 0.841 57.172 56.400 -0.114 0.000 0.947 1549 E CB -0.160 29.508 29.700 -0.054 0.000 0.912 1549 E HN 0.542 nan 8.360 nan 0.000 0.489 1550 D N 3.061 123.319 120.400 -0.237 0.000 2.837 1550 D HA -0.181 4.461 4.640 0.002 0.000 0.230 1550 D C -0.941 175.206 176.300 -0.254 0.000 1.152 1550 D CA 1.049 54.933 54.000 -0.193 0.000 0.736 1550 D CB -0.463 40.339 40.800 0.004 0.000 1.084 1550 D HN 0.480 nan 8.370 nan 0.000 0.429 1551 E N -0.348 119.540 120.200 -0.520 0.000 2.279 1551 E HA 0.213 4.564 4.350 0.002 0.000 0.252 1551 E C 0.091 176.392 176.600 -0.498 0.000 0.894 1551 E CA -0.473 55.750 56.400 -0.294 0.000 0.785 1551 E CB 0.826 30.452 29.700 -0.123 0.000 1.237 1551 E HN 0.202 nan 8.360 nan 0.000 0.418 1552 Y N 0.257 120.453 120.300 -0.173 0.000 2.444 1552 Y HA 0.225 4.777 4.550 0.003 0.000 0.249 1552 Y C 1.082 176.561 175.900 -0.701 0.000 1.134 1552 Y CA -0.013 57.790 58.100 -0.496 0.000 1.261 1552 Y CB 0.450 38.485 38.460 -0.708 0.000 1.143 1552 Y HN 0.349 nan 8.280 nan 0.000 0.523 1553 F N -1.223 118.810 119.950 0.139 0.000 2.831 1553 F HA 0.181 4.710 4.527 0.003 0.000 0.334 1553 F C 0.876 176.704 175.800 0.048 0.000 1.071 1553 F CA -0.871 57.199 58.000 0.116 0.000 1.172 1553 F CB -0.060 39.019 39.000 0.131 0.000 1.054 1553 F HN -0.257 nan 8.300 nan 0.000 0.572 1554 S N 1.819 117.605 115.700 0.143 0.000 2.596 1554 S HA 0.473 4.944 4.470 0.002 0.000 0.298 1554 S C 0.212 174.817 174.600 0.008 0.000 1.255 1554 S CA -0.318 57.924 58.200 0.070 0.000 1.083 1554 S CB 0.628 63.852 63.200 0.040 0.000 0.837 1554 S HN 0.269 nan 8.310 nan 0.000 0.499 1555 A N 3.372 126.200 122.820 0.014 0.000 2.256 1555 A HA 0.982 5.303 4.320 0.002 0.000 0.318 1555 A C 0.659 178.206 177.584 -0.062 0.000 1.103 1555 A CA -0.283 51.739 52.037 -0.026 0.000 0.860 1555 A CB 0.912 19.914 19.000 0.003 0.000 1.182 1555 A HN 1.815 nan 8.150 nan 0.000 0.501 1556 G N -2.006 106.742 108.800 -0.086 0.000 2.413 1556 G HA2 0.529 4.490 3.960 0.002 0.000 0.292 1556 G HA3 0.529 4.490 3.960 0.002 0.000 0.292 1556 G C -1.816 173.026 174.900 -0.097 0.000 1.467 1556 G CA -0.299 44.746 45.100 -0.092 0.000 0.795 1556 G HN 1.089 nan 8.290 nan 0.000 0.518 1557 V N 0.378 120.244 119.914 -0.080 0.000 2.513 1557 V HA 0.509 4.630 4.120 0.002 0.000 0.299 1557 V C 0.565 176.615 176.094 -0.073 0.000 1.035 1557 V CA -0.784 61.472 62.300 -0.072 0.000 0.889 1557 V CB 1.618 33.410 31.823 -0.052 0.000 0.988 1557 V HN 0.687 nan 8.190 nan 0.000 0.440 1558 V N 4.863 124.739 119.914 -0.063 0.000 2.585 1558 V HA 0.152 4.274 4.120 0.002 0.000 0.296 1558 V C 0.806 176.864 176.094 -0.061 0.000 1.035 1558 V CA 0.254 62.535 62.300 -0.032 0.000 1.084 1558 V CB 0.882 32.725 31.823 0.034 0.000 0.953 1558 V HN 0.915 nan 8.190 nan 0.000 0.483 1559 K N 2.143 122.490 120.400 -0.088 0.000 2.481 1559 K HA 0.413 4.735 4.320 0.002 0.000 0.210 1559 K C 0.255 176.769 176.600 -0.143 0.000 1.161 1559 K CA 0.578 56.800 56.287 -0.109 0.000 1.023 1559 K CB 1.343 33.781 32.500 -0.103 0.000 0.971 1559 K HN 0.902 nan 8.250 nan 0.000 0.577 1560 G N -0.514 108.180 108.800 -0.177 0.000 2.673 1560 G HA2 0.400 4.361 3.960 0.002 0.000 0.292 1560 G HA3 0.400 4.361 3.960 0.002 0.000 0.292 1560 G C -1.934 172.896 174.900 -0.117 0.000 1.450 1560 G CA -0.626 44.388 45.100 -0.143 0.000 0.837 1560 G HN 0.064 nan 8.290 nan 0.000 0.505 1561 H N 1.157 120.337 119.070 0.185 0.000 2.609 1561 H HA 0.572 5.132 4.556 0.007 0.000 0.344 1561 H C -0.365 175.047 175.328 0.140 0.000 1.040 1561 H CA -0.537 55.571 56.048 0.100 0.000 1.216 1561 H CB 2.188 31.948 29.762 -0.004 0.000 1.529 1561 H HN 0.272 nan 8.280 nan 0.000 0.519 1562 R N 1.938 122.585 120.500 0.245 0.000 2.628 1562 R HA 0.288 4.629 4.340 0.002 0.000 0.288 1562 R C -0.483 175.837 176.300 0.034 0.000 0.980 1562 R CA -0.796 55.338 56.100 0.056 0.000 0.891 1562 R CB 2.889 33.062 30.300 -0.212 0.000 1.188 1562 R HN 0.524 nan 8.270 nan 0.000 0.450 1563 K N 2.219 122.618 120.400 -0.002 0.000 2.404 1563 K HA 0.163 4.485 4.320 0.002 0.000 0.257 1563 K C -0.755 175.835 176.600 -0.017 0.000 1.026 1563 K CA -0.303 56.000 56.287 0.027 0.000 0.951 1563 K CB 0.829 33.334 32.500 0.008 0.000 1.203 1563 K HN 0.263 nan 8.250 nan 0.000 0.446 1564 E N 2.441 122.644 120.200 0.005 0.000 2.035 1564 E HA 0.034 4.385 4.350 0.002 0.000 0.271 1564 E C -0.549 176.064 176.600 0.022 0.000 0.953 1564 E CA -0.052 56.297 56.400 -0.085 0.000 0.777 1564 E CB 1.249 30.745 29.700 -0.339 0.000 1.104 1564 E HN 0.794 nan 8.360 nan 0.000 0.408 1565 S N 1.795 117.490 115.700 -0.009 0.000 3.524 1565 S HA -0.233 4.239 4.470 0.002 0.000 0.377 1565 S C 0.951 175.566 174.600 0.026 0.000 0.949 1565 S CA 0.909 59.112 58.200 0.005 0.000 1.264 1565 S CB -2.137 61.062 63.200 -0.002 0.000 0.918 1565 S HN 1.155 nan 8.310 nan 0.000 0.517 1566 G N -0.428 108.386 108.800 0.024 0.000 2.159 1566 G HA2 -0.222 3.739 3.960 0.002 0.000 0.256 1566 G HA3 -0.222 3.739 3.960 0.002 0.000 0.256 1566 G C -0.310 174.606 174.900 0.027 0.000 0.977 1566 G CA 0.356 45.467 45.100 0.019 0.000 0.652 1566 G HN 0.976 nan 8.290 nan 0.000 0.531 1567 E N -0.316 119.924 120.200 0.067 0.000 2.248 1567 E HA 0.547 4.899 4.350 0.002 0.000 0.267 1567 E C -0.497 176.154 176.600 0.085 0.000 0.877 1567 E CA -0.941 55.489 56.400 0.050 0.000 0.759 1567 E CB 2.380 32.119 29.700 0.065 0.000 1.182 1567 E HN 0.127 nan 8.360 nan 0.000 0.418 1568 L N 3.611 124.801 121.223 -0.054 0.000 2.326 1568 L HA 0.404 4.745 4.340 0.002 0.000 0.278 1568 L C -1.426 175.350 176.870 -0.157 0.000 1.092 1568 L CA -0.310 54.495 54.840 -0.057 0.000 0.810 1568 L CB 0.251 42.222 42.059 -0.146 0.000 1.153 1568 L HN 0.620 nan 8.230 nan 0.000 0.439 1569 Y N 3.150 123.415 120.300 -0.058 0.000 2.462 1569 Y HA 0.415 4.964 4.550 -0.002 0.000 0.346 1569 Y C -0.810 175.225 175.900 0.225 0.000 0.976 1569 Y CA -0.627 57.543 58.100 0.117 0.000 1.044 1569 Y CB 1.765 40.244 38.460 0.031 0.000 1.230 1569 Y HN 0.356 nan 8.280 nan 0.000 0.455 1570 Y N 0.322 120.956 120.300 0.556 0.000 2.360 1570 Y HA 0.434 4.989 4.550 0.009 0.000 0.337 1570 Y C 0.266 176.429 175.900 0.437 0.000 1.039 1570 Y CA -0.706 57.664 58.100 0.449 0.000 1.109 1570 Y CB 2.147 40.765 38.460 0.264 0.000 1.201 1570 Y HN 0.473 nan 8.280 nan 0.000 0.458 1571 S N 4.681 120.539 115.700 0.264 0.000 2.404 1571 S HA 0.485 4.957 4.470 0.002 0.000 0.309 1571 S C -0.809 173.732 174.600 -0.099 0.000 1.076 1571 S CA -0.643 57.361 58.200 -0.328 0.000 1.095 1571 S CB -0.502 62.237 63.200 -0.769 0.000 0.972 1571 S HN 0.420 nan 8.310 nan 0.000 0.484 1572 I N 4.320 124.885 120.570 -0.009 0.000 2.359 1572 I HA 0.391 4.562 4.170 0.002 0.000 0.294 1572 I C 0.481 176.562 176.117 -0.059 0.000 0.987 1572 I CA -0.513 60.765 61.300 -0.036 0.000 1.225 1572 I CB 1.368 39.298 38.000 -0.115 0.000 1.366 1572 I HN 0.703 nan 8.210 nan 0.000 0.466 1573 E N 6.684 126.838 120.200 -0.077 0.000 2.156 1573 E HA 0.369 4.720 4.350 0.002 0.000 0.279 1573 E C -0.885 175.686 176.600 -0.048 0.000 0.965 1573 E CA -0.640 55.721 56.400 -0.066 0.000 0.789 1573 E CB 1.357 31.015 29.700 -0.070 0.000 1.098 1573 E HN 0.531 nan 8.360 nan 0.000 0.397 1574 K N 4.274 124.656 120.400 -0.030 0.000 2.565 1574 K HA 0.137 4.459 4.320 0.002 0.000 0.249 1574 K C -1.116 175.477 176.600 -0.011 0.000 0.958 1574 K CA -0.358 55.918 56.287 -0.019 0.000 0.806 1574 K CB 0.898 33.394 32.500 -0.008 0.000 1.194 1574 K HN 0.655 nan 8.250 nan 0.000 0.434 1575 E N 2.584 122.776 120.200 -0.012 0.000 2.271 1575 E HA -0.237 4.114 4.350 0.002 0.000 0.223 1575 E C 0.423 177.016 176.600 -0.012 0.000 1.223 1575 E CA 0.651 57.045 56.400 -0.009 0.000 0.704 1575 E CB -1.579 28.120 29.700 -0.001 0.000 1.194 1575 E HN 1.171 nan 8.360 nan 0.000 0.375 1576 G N -0.138 108.651 108.800 -0.018 0.000 2.168 1576 G HA2 -0.378 3.583 3.960 0.002 0.000 0.263 1576 G HA3 -0.378 3.583 3.960 0.002 0.000 0.263 1576 G C 0.123 175.007 174.900 -0.026 0.000 0.977 1576 G CA 1.065 46.152 45.100 -0.021 0.000 0.659 1576 G HN 0.390 nan 8.290 nan 0.000 0.533 1577 Q N -1.097 118.686 119.800 -0.028 0.000 2.451 1577 Q HA 0.706 5.048 4.340 0.002 0.000 0.281 1577 Q C -0.131 175.837 176.000 -0.052 0.000 1.099 1577 Q CA -0.958 54.823 55.803 -0.036 0.000 0.806 1577 Q CB 1.803 30.528 28.738 -0.022 0.000 1.419 1577 Q HN 0.371 nan 8.270 nan 0.000 0.427 1578 R N 0.967 121.415 120.500 -0.088 0.000 2.740 1578 R HA 0.614 4.956 4.340 0.002 0.000 0.282 1578 R C -0.867 175.330 176.300 -0.171 0.000 0.969 1578 R CA -0.804 55.210 56.100 -0.144 0.000 0.918 1578 R CB 1.956 32.112 30.300 -0.241 0.000 1.175 1578 R HN 0.358 nan 8.270 nan 0.000 0.464 1579 K N 1.215 121.535 120.400 -0.133 0.000 2.482 1579 K HA 0.355 4.676 4.320 0.002 0.000 0.257 1579 K C -1.255 175.265 176.600 -0.132 0.000 0.969 1579 K CA -0.772 55.442 56.287 -0.122 0.000 0.842 1579 K CB 1.986 34.490 32.500 0.008 0.000 1.359 1579 K HN 0.364 nan 8.250 nan 0.000 0.441 1580 W N 1.108 122.410 121.300 0.003 0.000 2.365 1580 W HA 0.373 5.035 4.660 0.003 0.000 0.316 1580 W C -0.528 175.954 176.519 -0.060 0.000 1.164 1580 W CA -0.277 57.127 57.345 0.097 0.000 1.204 1580 W CB 0.680 30.192 29.460 0.086 0.000 1.213 1580 W HN 0.384 nan 8.180 nan 0.000 0.539 1581 Y N 2.412 123.009 120.300 0.496 0.000 2.406 1581 Y HA 0.283 4.833 4.550 0.001 0.000 0.340 1581 Y C 0.437 176.511 175.900 0.291 0.000 0.975 1581 Y CA -1.505 56.784 58.100 0.315 0.000 1.056 1581 Y CB 1.469 40.050 38.460 0.201 0.000 1.210 1581 Y HN 0.115 nan 8.280 nan 0.000 0.448 1582 K N 1.988 122.511 120.400 0.205 0.000 2.276 1582 K HA 0.084 4.405 4.320 0.002 0.000 0.259 1582 K C 1.233 177.908 176.600 0.125 0.000 1.001 1582 K CA -0.311 55.907 56.287 -0.114 0.000 0.927 1582 K CB 0.880 33.265 32.500 -0.192 0.000 0.969 1582 K HN 0.819 nan 8.250 nan 0.000 0.490 1583 R N 2.039 122.585 120.500 0.077 0.000 2.119 1583 R HA -0.198 4.144 4.340 0.002 0.000 0.246 1583 R C 1.988 178.415 176.300 0.213 0.000 1.146 1583 R CA 2.120 58.394 56.100 0.290 0.000 0.962 1583 R CB -0.217 30.182 30.300 0.164 0.000 0.863 1583 R HN 0.665 nan 8.270 nan 0.000 0.442 1584 M N -0.216 119.458 119.600 0.123 0.000 2.460 1584 M HA 0.004 4.485 4.480 0.002 0.000 0.263 1584 M C 1.623 178.003 176.300 0.132 0.000 1.071 1584 M CA 1.681 57.059 55.300 0.129 0.000 1.096 1584 M CB 0.097 32.750 32.600 0.088 0.000 1.408 1584 M HN 0.422 nan 8.290 nan 0.000 0.463 1585 A N -0.100 122.801 122.820 0.135 0.000 2.178 1585 A HA 0.202 4.523 4.320 0.002 0.000 0.211 1585 A C 0.670 178.281 177.584 0.045 0.000 1.157 1585 A CA 0.327 52.443 52.037 0.132 0.000 0.780 1585 A CB -0.418 18.731 19.000 0.248 0.000 0.828 1585 A HN 0.393 nan 8.150 nan 0.000 0.476 1586 V N -1.001 118.913 119.914 -0.000 0.000 2.432 1586 V HA 0.721 4.843 4.120 0.002 0.000 0.275 1586 V C -0.380 175.639 176.094 -0.124 0.000 1.043 1586 V CA -0.704 61.489 62.300 -0.178 0.000 0.925 1586 V CB 0.504 32.057 31.823 -0.451 0.000 0.985 1586 V HN 0.220 nan 8.190 nan 0.000 0.466 1587 I N 4.219 124.695 120.570 -0.156 0.000 3.108 1587 I HA 0.572 4.743 4.170 0.002 0.000 0.312 1587 I C -0.746 175.320 176.117 -0.085 0.000 1.095 1587 I CA -1.044 60.174 61.300 -0.137 0.000 1.000 1587 I CB 2.557 40.394 38.000 -0.271 0.000 1.229 1587 I HN 0.485 nan 8.210 nan 0.000 0.454 1588 L N 1.996 123.229 121.223 0.018 0.000 2.376 1588 L HA 0.398 4.739 4.340 0.002 0.000 0.275 1588 L C 0.124 177.154 176.870 0.267 0.000 0.987 1588 L CA -0.561 54.318 54.840 0.064 0.000 0.828 1588 L CB 1.956 43.959 42.059 -0.094 0.000 1.249 1588 L HN 0.711 nan 8.230 nan 0.000 0.409 1589 S N 2.583 118.406 115.700 0.206 0.000 2.606 1589 S HA 0.137 4.608 4.470 0.002 0.000 0.257 1589 S C 1.141 175.764 174.600 0.039 0.000 1.327 1589 S CA -0.679 57.529 58.200 0.012 0.000 0.984 1589 S CB 1.085 64.297 63.200 0.021 0.000 0.941 1589 S HN 0.680 nan 8.310 nan 0.000 0.576 1590 L N 0.495 121.678 121.223 -0.066 0.000 2.012 1590 L HA -0.131 4.210 4.340 0.002 0.000 0.210 1590 L C 2.484 179.398 176.870 0.072 0.000 1.073 1590 L CA 2.604 57.501 54.840 0.095 0.000 0.748 1590 L CB -1.349 40.688 42.059 -0.037 0.000 0.891 1590 L HN 1.087 nan 8.230 nan 0.000 0.431 1591 E N -0.534 119.665 120.200 -0.003 0.000 2.077 1591 E HA -0.273 4.079 4.350 0.002 0.000 0.193 1591 E C 2.088 178.667 176.600 -0.035 0.000 0.989 1591 E CA 1.367 57.758 56.400 -0.015 0.000 0.800 1591 E CB -0.002 29.686 29.700 -0.021 0.000 0.746 1591 E HN 0.645 nan 8.360 nan 0.000 0.452 1592 Q N -0.455 119.320 119.800 -0.041 0.000 2.119 1592 Q HA -0.083 4.259 4.340 0.002 0.000 0.201 1592 Q C 2.215 178.108 176.000 -0.178 0.000 0.972 1592 Q CA 1.113 56.867 55.803 -0.081 0.000 0.847 1592 Q CB -0.144 28.558 28.738 -0.059 0.000 0.903 1592 Q HN 0.384 nan 8.270 nan 0.000 0.433 1593 G N 1.560 110.198 108.800 -0.269 0.000 2.421 1593 G HA2 -0.274 3.688 3.960 0.002 0.000 0.216 1593 G HA3 -0.274 3.688 3.960 0.002 0.000 0.216 1593 G C 1.258 175.912 174.900 -0.410 0.000 1.171 1593 G CA 0.783 45.458 45.100 -0.709 0.000 0.775 1593 G HN 0.245 nan 8.290 nan 0.000 0.543 1594 N N 0.899 119.500 118.700 -0.165 0.000 2.137 1594 N HA -0.105 4.637 4.740 0.002 0.000 0.190 1594 N C 2.251 177.723 175.510 -0.062 0.000 1.017 1594 N CA 0.832 53.842 53.050 -0.066 0.000 0.859 1594 N CB -0.354 38.128 38.487 -0.008 0.000 1.002 1594 N HN 0.382 nan 8.380 nan 0.000 0.428 1595 R N 0.441 120.898 120.500 -0.071 0.000 2.159 1595 R HA 0.001 4.342 4.340 0.002 0.000 0.237 1595 R C 1.732 178.022 176.300 -0.018 0.000 1.131 1595 R CA 0.733 56.809 56.100 -0.040 0.000 0.982 1595 R CB -0.169 30.105 30.300 -0.043 0.000 0.868 1595 R HN 0.270 nan 8.270 nan 0.000 0.453 1596 L N -0.667 120.526 121.223 -0.051 0.000 2.554 1596 L HA 0.131 4.473 4.340 0.002 0.000 0.225 1596 L C 2.373 179.297 176.870 0.089 0.000 1.104 1596 L CA 0.002 54.871 54.840 0.049 0.000 0.866 1596 L CB -0.126 41.885 42.059 -0.079 0.000 1.047 1596 L HN 0.065 nan 8.230 nan 0.000 0.468 1597 R N 0.876 121.371 120.500 -0.009 0.000 2.091 1597 R HA -0.213 4.128 4.340 0.002 0.000 0.238 1597 R C 1.967 178.284 176.300 0.029 0.000 1.136 1597 R CA 1.796 57.905 56.100 0.015 0.000 0.959 1597 R CB 0.137 30.444 30.300 0.012 0.000 0.856 1597 R HN 0.305 nan 8.270 nan 0.000 0.437 1598 E N 0.127 120.336 120.200 0.014 0.000 2.017 1598 E HA -0.238 4.113 4.350 0.002 0.000 0.193 1598 E C 1.944 178.511 176.600 -0.054 0.000 0.997 1598 E CA 1.444 57.837 56.400 -0.012 0.000 0.804 1598 E CB -0.239 29.452 29.700 -0.016 0.000 0.757 1598 E HN 0.350 nan 8.360 nan 0.000 0.448 1599 Q N -0.711 119.037 119.800 -0.086 0.000 2.020 1599 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 1599 Q C 0.804 176.519 176.000 -0.476 0.000 0.982 1599 Q CA 1.356 56.966 55.803 -0.322 0.000 0.838 1599 Q CB 0.049 28.506 28.738 -0.468 0.000 0.899 1599 Q HN 0.401 nan 8.270 nan 0.000 0.423 1600 Y N -0.704 119.573 120.300 -0.038 0.000 2.571 1600 Y HA 0.296 4.845 4.550 -0.001 0.000 0.275 1600 Y C 1.464 177.341 175.900 -0.039 0.000 1.179 1600 Y CA -0.167 57.909 58.100 -0.040 0.000 1.242 1600 Y CB -0.244 38.189 38.460 -0.046 0.000 1.126 1600 Y HN 0.182 nan 8.280 nan 0.000 0.524 1601 G N 1.432 110.262 108.800 0.051 0.000 2.976 1601 G HA2 -0.177 3.784 3.960 0.002 0.000 0.211 1601 G HA3 -0.177 3.784 3.960 0.002 0.000 0.211 1601 G C 0.487 175.406 174.900 0.031 0.000 1.319 1601 G CA 1.567 46.691 45.100 0.040 0.000 0.773 1601 G HN 0.513 nan 8.290 nan 0.000 0.769 1602 L N 0.000 121.225 121.223 0.004 0.000 2.949 1602 L HA 0.000 4.341 4.340 0.002 0.000 0.249 1602 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 1602 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 1602 L HN 0.000 nan 8.230 nan 0.000 0.502