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_A 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 0.000 174.358 174.600 -0.404 0.000 1.055 1485 S CA 0.000 57.941 58.200 -0.431 0.000 1.107 1485 S CB 0.000 62.970 63.200 -0.384 0.000 0.593 1486 F N 0.527 120.499 119.950 0.036 0.000 2.294 1486 F HA 0.643 5.171 4.527 0.002 0.000 0.319 1486 F C 1.092 176.920 175.800 0.046 0.000 1.107 1486 F CA -1.360 56.684 58.000 0.074 0.000 1.094 1486 F CB 0.228 39.264 39.000 0.060 0.000 1.508 1486 F HN 0.135 nan 8.300 nan 0.000 0.506 1487 V N 0.997 121.096 119.914 0.308 0.000 2.694 1487 V HA 0.262 4.377 4.120 -0.009 0.000 0.306 1487 V C 0.958 177.114 176.094 0.103 0.000 1.054 1487 V CA 1.373 63.771 62.300 0.163 0.000 1.161 1487 V CB -0.009 31.891 31.823 0.129 0.000 0.916 1487 V HN 1.022 nan 8.190 nan 0.000 0.490 1488 G N 3.553 112.386 108.800 0.056 0.000 2.234 1488 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.235 1488 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.235 1488 G C -0.158 174.752 174.900 0.018 0.000 0.997 1488 G CA -0.127 44.991 45.100 0.030 0.000 0.623 1488 G HN 0.543 nan 8.290 nan 0.000 0.514 1489 L N 1.153 122.389 121.223 0.022 0.000 2.416 1489 L HA 0.606 4.941 4.340 -0.009 0.000 0.272 1489 L C 1.112 177.971 176.870 -0.018 0.000 1.161 1489 L CA -0.202 54.641 54.840 0.006 0.000 0.845 1489 L CB 0.664 42.726 42.059 0.004 0.000 1.119 1489 L HN 0.278 nan 8.230 nan 0.000 0.464 1490 R N 1.688 122.182 120.500 -0.010 0.000 2.543 1490 R HA 0.583 4.918 4.340 -0.009 0.000 0.277 1490 R C -0.757 175.537 176.300 -0.009 0.000 1.074 1490 R CA -0.040 56.054 56.100 -0.010 0.000 1.076 1490 R CB 0.670 30.973 30.300 0.004 0.000 0.993 1490 R HN 0.528 nan 8.270 nan 0.000 0.459 1491 V N -0.226 119.683 119.914 -0.009 0.000 3.202 1491 V HA 0.716 4.831 4.120 -0.009 0.000 0.306 1491 V C -1.270 174.868 176.094 0.073 0.000 1.283 1491 V CA -0.956 61.352 62.300 0.012 0.000 1.065 1491 V CB 2.465 34.275 31.823 -0.021 0.000 1.079 1491 V HN 0.302 nan 8.190 nan 0.000 0.448 1492 V N 1.180 121.167 119.914 0.122 0.000 2.443 1492 V HA 0.943 5.058 4.120 -0.009 0.000 0.293 1492 V C 0.239 176.558 176.094 0.375 0.000 1.021 1492 V CA 0.340 62.778 62.300 0.230 0.000 0.848 1492 V CB 0.778 32.682 31.823 0.135 0.000 0.998 1492 V HN 1.579 nan 8.190 nan 0.000 0.424 1493 A N 4.772 127.898 122.820 0.510 0.000 2.539 1493 A HA 0.937 5.251 4.320 -0.009 0.000 0.296 1493 A C -0.795 177.028 177.584 0.399 0.000 1.073 1493 A CA -0.984 51.359 52.037 0.512 0.000 0.700 1493 A CB 1.982 21.227 19.000 0.409 0.000 1.296 1493 A HN 0.911 nan 8.150 nan 0.000 0.405 1494 K N 0.994 121.310 120.400 -0.141 0.000 2.185 1494 K HA 0.475 4.789 4.320 -0.009 0.000 0.269 1494 K C 0.038 176.582 176.600 -0.092 0.000 0.987 1494 K CA -0.415 55.626 56.287 -0.410 0.000 0.865 1494 K CB 0.834 32.684 32.500 -1.083 0.000 1.090 1494 K HN 0.879 nan 8.250 nan 0.000 0.450 1495 W N 1.904 123.199 121.300 -0.009 0.000 3.132 1495 W HA 0.235 4.890 4.660 -0.009 0.000 0.364 1495 W C -0.954 175.579 176.519 0.023 0.000 1.129 1495 W CA -0.717 56.657 57.345 0.047 0.000 1.815 1495 W CB -0.539 28.955 29.460 0.058 0.000 1.099 1495 W HN 0.531 nan 8.180 nan 0.000 0.605 1496 S N 0.742 116.262 115.700 -0.300 0.000 2.548 1496 S HA 0.476 4.940 4.470 -0.009 0.000 0.286 1496 S C -0.071 174.410 174.600 -0.198 0.000 1.098 1496 S CA -0.590 57.484 58.200 -0.210 0.000 0.930 1496 S CB 1.783 64.692 63.200 -0.485 0.000 1.070 1496 S HN 0.168 nan 8.310 nan 0.000 0.480 1497 S N 1.685 117.327 115.700 -0.098 0.000 2.552 1497 S HA 0.184 4.649 4.470 -0.009 0.000 0.289 1497 S C 0.556 175.070 174.600 -0.144 0.000 1.304 1497 S CA 0.146 58.289 58.200 -0.096 0.000 1.063 1497 S CB -0.685 62.486 63.200 -0.047 0.000 0.848 1497 S HN 2.085 nan 8.310 nan 0.000 0.499 1498 N N -0.094 118.510 118.700 -0.160 0.000 2.716 1498 N HA -0.124 4.611 4.740 -0.009 0.000 0.250 1498 N C -0.085 175.276 175.510 -0.247 0.000 1.033 1498 N CA 1.172 54.113 53.050 -0.182 0.000 0.727 1498 N CB -1.759 36.652 38.487 -0.126 0.000 0.950 1498 N HN 1.039 nan 8.380 nan 0.000 0.541 1499 G N -2.402 106.199 108.800 -0.332 0.000 2.601 1499 G HA2 0.620 4.575 3.960 -0.009 0.000 0.317 1499 G HA3 0.620 4.575 3.960 -0.009 0.000 0.317 1499 G C -0.677 173.977 174.900 -0.410 0.000 1.246 1499 G CA -0.911 43.973 45.100 -0.361 0.000 1.012 1499 G HN 0.173 nan 8.290 nan 0.000 0.494 1500 Y N -1.292 118.733 120.300 -0.458 0.000 2.344 1500 Y HA 0.511 5.055 4.550 -0.009 0.000 0.330 1500 Y C 0.050 175.529 175.900 -0.702 0.000 1.330 1500 Y CA -0.073 57.714 58.100 -0.520 0.000 1.479 1500 Y CB 0.769 38.827 38.460 -0.670 0.000 1.428 1500 Y HN 0.241 nan 8.280 nan 0.000 0.544 1501 F N 0.644 120.404 119.950 -0.317 0.000 2.410 1501 F HA 0.360 4.882 4.527 -0.009 0.000 0.349 1501 F C -0.806 174.840 175.800 -0.257 0.000 1.117 1501 F CA -0.831 57.065 58.000 -0.173 0.000 1.104 1501 F CB 0.164 39.130 39.000 -0.056 0.000 1.122 1501 F HN 0.232 nan 8.300 nan 0.000 0.483 1502 Y N 0.313 120.839 120.300 0.377 0.000 2.528 1502 Y HA 0.369 4.913 4.550 -0.009 0.000 0.335 1502 Y C 0.391 176.563 175.900 0.453 0.000 1.093 1502 Y CA -1.187 57.139 58.100 0.378 0.000 1.134 1502 Y CB 1.692 40.379 38.460 0.377 0.000 1.253 1502 Y HN 0.454 nan 8.280 nan 0.000 0.478 1503 S N 0.879 116.877 115.700 0.497 0.000 2.516 1503 S HA 0.580 5.045 4.470 -0.009 0.000 0.282 1503 S C 0.072 174.861 174.600 0.315 0.000 1.286 1503 S CA 0.321 58.717 58.200 0.326 0.000 1.066 1503 S CB -0.466 62.881 63.200 0.244 0.000 0.884 1503 S HN 0.949 nan 8.310 nan 0.000 0.491 1504 G N 3.064 111.927 108.800 0.104 0.000 2.782 1504 G HA2 0.594 4.549 3.960 -0.009 0.000 0.304 1504 G HA3 0.594 4.549 3.960 -0.009 0.000 0.304 1504 G C -1.756 173.056 174.900 -0.146 0.000 1.315 1504 G CA -0.840 44.166 45.100 -0.158 0.000 0.791 1504 G HN 0.746 nan 8.290 nan 0.000 0.519 1505 K N 0.080 120.347 120.400 -0.223 0.000 2.482 1505 K HA 0.519 4.833 4.320 -0.009 0.000 0.251 1505 K C -0.427 176.087 176.600 -0.144 0.000 0.936 1505 K CA -0.728 55.482 56.287 -0.129 0.000 0.791 1505 K CB 1.420 33.871 32.500 -0.081 0.000 1.213 1505 K HN 0.282 nan 8.250 nan 0.000 0.428 1506 I N 4.270 124.784 120.570 -0.093 0.000 2.581 1506 I HA -0.033 4.132 4.170 -0.009 0.000 0.285 1506 I C 1.055 177.166 176.117 -0.009 0.000 1.129 1506 I CA 0.539 61.807 61.300 -0.053 0.000 1.397 1506 I CB 0.873 38.849 38.000 -0.039 0.000 1.399 1506 I HN 0.872 nan 8.210 nan 0.000 0.537 1507 T N 6.554 121.106 114.554 -0.004 0.000 3.040 1507 T HA 0.106 4.451 4.350 -0.009 0.000 0.252 1507 T C 0.751 175.475 174.700 0.041 0.000 1.064 1507 T CA 0.514 62.615 62.100 0.003 0.000 1.110 1507 T CB 0.330 69.180 68.868 -0.029 0.000 0.921 1507 T HN 0.657 nan 8.240 nan 0.000 0.480 1508 R N 0.532 121.080 120.500 0.080 0.000 2.687 1508 R HA 0.169 4.504 4.340 -0.009 0.000 0.265 1508 R C -2.406 173.965 176.300 0.118 0.000 1.048 1508 R CA -0.565 55.587 56.100 0.086 0.000 0.884 1508 R CB 1.023 31.345 30.300 0.036 0.000 1.258 1508 R HN 0.003 nan 8.270 nan 0.000 0.469 1509 D N 3.173 123.619 120.400 0.077 0.000 2.380 1509 D HA 0.166 4.801 4.640 -0.009 0.000 0.230 1509 D C 0.542 176.767 176.300 -0.125 0.000 1.154 1509 D CA -0.080 53.874 54.000 -0.076 0.000 0.859 1509 D CB 1.759 42.543 40.800 -0.027 0.000 1.045 1509 D HN 0.324 nan 8.370 nan 0.000 0.495 1510 V N 3.123 122.928 119.914 -0.181 0.000 3.541 1510 V HA 0.204 4.319 4.120 -0.009 0.000 0.267 1510 V C 1.298 177.313 176.094 -0.132 0.000 1.213 1510 V CA 0.746 62.978 62.300 -0.114 0.000 1.149 1510 V CB -0.967 30.813 31.823 -0.072 0.000 0.822 1510 V HN 0.897 nan 8.190 nan 0.000 0.462 1511 G N -0.042 108.629 108.800 -0.215 0.000 2.755 1511 G HA2 0.260 4.215 3.960 -0.009 0.000 0.686 1511 G HA3 0.260 4.215 3.960 -0.009 0.000 0.686 1511 G C 0.314 175.134 174.900 -0.134 0.000 1.427 1511 G CA -0.586 44.418 45.100 -0.161 0.000 0.873 1511 G HN 1.752 nan 8.290 nan 0.000 0.580 1512 A N -0.592 122.170 122.820 -0.096 0.000 3.009 1512 A HA 0.425 4.740 4.320 -0.009 0.000 0.264 1512 A C 2.358 179.909 177.584 -0.054 0.000 1.408 1512 A CA 1.301 53.305 52.037 -0.056 0.000 0.789 1512 A CB -1.577 17.402 19.000 -0.036 0.000 1.040 1512 A HN 3.378 nan 8.150 nan 0.000 0.576 1513 G N -1.810 106.939 108.800 -0.086 0.000 2.166 1513 G HA2 -0.306 3.649 3.960 -0.009 0.000 0.260 1513 G HA3 -0.306 3.649 3.960 -0.009 0.000 0.260 1513 G C 0.076 174.974 174.900 -0.004 0.000 0.986 1513 G CA 1.416 46.502 45.100 -0.023 0.000 0.683 1513 G HN 1.192 nan 8.290 nan 0.000 0.527 1514 K N -0.803 119.509 120.400 -0.147 0.000 2.203 1514 K HA 0.686 5.000 4.320 -0.009 0.000 0.251 1514 K C -1.038 175.405 176.600 -0.262 0.000 0.944 1514 K CA -0.775 55.483 56.287 -0.049 0.000 0.829 1514 K CB 1.437 33.930 32.500 -0.011 0.000 1.125 1514 K HN 0.136 nan 8.250 nan 0.000 0.430 1515 Y N 0.456 120.774 120.300 0.030 0.000 2.512 1515 Y HA 0.304 4.848 4.550 -0.011 0.000 0.348 1515 Y C -0.171 175.736 175.900 0.011 0.000 0.990 1515 Y CA -1.016 57.095 58.100 0.017 0.000 1.033 1515 Y CB 1.673 40.140 38.460 0.011 0.000 1.259 1515 Y HN 0.354 nan 8.280 nan 0.000 0.461 1516 K N 3.306 123.786 120.400 0.133 0.000 2.234 1516 K HA 0.625 4.940 4.320 -0.009 0.000 0.282 1516 K C -1.490 175.122 176.600 0.020 0.000 1.039 1516 K CA -0.198 56.121 56.287 0.053 0.000 0.928 1516 K CB 0.462 32.968 32.500 0.010 0.000 1.039 1516 K HN 0.701 nan 8.250 nan 0.000 0.470 1517 L N 4.580 125.776 121.223 -0.044 0.000 2.342 1517 L HA 0.494 4.829 4.340 -0.009 0.000 0.271 1517 L C -0.942 175.764 176.870 -0.275 0.000 1.008 1517 L CA -1.441 53.273 54.840 -0.211 0.000 0.818 1517 L CB 1.623 43.438 42.059 -0.406 0.000 1.296 1517 L HN 0.555 nan 8.230 nan 0.000 0.427 1518 L N 2.346 123.381 121.223 -0.314 0.000 2.324 1518 L HA 0.511 4.846 4.340 -0.009 0.000 0.274 1518 L C -0.852 175.875 176.870 -0.238 0.000 1.012 1518 L CA 0.077 54.800 54.840 -0.194 0.000 0.859 1518 L CB 0.528 42.525 42.059 -0.103 0.000 1.224 1518 L HN 0.184 nan 8.230 nan 0.000 0.429 1519 F N 2.601 122.547 119.950 -0.007 0.000 2.459 1519 F HA 0.193 4.716 4.527 -0.007 0.000 0.346 1519 F C 1.542 177.370 175.800 0.048 0.000 1.128 1519 F CA -0.012 58.027 58.000 0.064 0.000 1.268 1519 F CB 0.445 39.509 39.000 0.108 0.000 1.161 1519 F HN 0.530 nan 8.300 nan 0.000 0.583 1520 D N 0.569 121.107 120.400 0.230 0.000 2.203 1520 D HA -0.212 4.423 4.640 -0.009 0.000 0.199 1520 D C 1.574 177.944 176.300 0.117 0.000 0.997 1520 D CA 1.727 55.812 54.000 0.141 0.000 0.863 1520 D CB -0.400 40.486 40.800 0.144 0.000 0.928 1520 D HN 0.575 nan 8.370 nan 0.000 0.458 1521 D N -1.141 119.342 120.400 0.138 0.000 2.324 1521 D HA 0.074 4.709 4.640 -0.009 0.000 0.235 1521 D C 1.531 177.873 176.300 0.071 0.000 1.095 1521 D CA 0.837 54.880 54.000 0.073 0.000 0.871 1521 D CB -0.076 40.737 40.800 0.022 0.000 0.906 1521 D HN 0.288 nan 8.370 nan 0.000 0.522 1522 G N -0.094 108.764 108.800 0.096 0.000 2.268 1522 G HA2 -0.336 3.619 3.960 -0.009 0.000 0.240 1522 G HA3 -0.336 3.619 3.960 -0.009 0.000 0.240 1522 G C 0.031 174.991 174.900 0.099 0.000 1.010 1522 G CA 0.126 45.270 45.100 0.073 0.000 0.618 1522 G HN 0.453 nan 8.290 nan 0.000 0.516 1523 Y N 2.448 122.725 120.300 -0.039 0.000 2.578 1523 Y HA 0.526 5.071 4.550 -0.007 0.000 0.339 1523 Y C 0.384 176.294 175.900 0.016 0.000 1.231 1523 Y CA 0.269 58.297 58.100 -0.120 0.000 1.461 1523 Y CB 0.646 38.878 38.460 -0.381 0.000 1.323 1523 Y HN 0.391 nan 8.280 nan 0.000 0.590 1524 E N 4.533 124.281 120.200 -0.753 0.000 2.292 1524 E HA 0.668 5.013 4.350 -0.009 0.000 0.272 1524 E C -1.659 174.495 176.600 -0.743 0.000 0.881 1524 E CA -0.691 55.394 56.400 -0.524 0.000 0.754 1524 E CB 1.115 30.669 29.700 -0.243 0.000 1.201 1524 E HN 0.895 nan 8.360 nan 0.000 0.425 1525 C N 0.974 120.041 119.300 -0.389 0.000 3.216 1525 C HA 0.499 4.954 4.460 -0.009 0.000 0.346 1525 C C -1.403 173.579 174.990 -0.014 0.000 1.384 1525 C CA -1.074 57.805 59.018 -0.231 0.000 1.208 1525 C CB 0.615 28.185 27.740 -0.283 0.000 1.483 1525 C HN 0.675 nan 8.230 nan 0.000 0.453 1526 D N 0.828 121.248 120.400 0.033 0.000 2.302 1526 D HA 0.613 5.248 4.640 -0.009 0.000 0.248 1526 D C -0.367 176.029 176.300 0.159 0.000 1.094 1526 D CA 0.130 54.181 54.000 0.086 0.000 0.897 1526 D CB 1.732 42.567 40.800 0.058 0.000 1.200 1526 D HN 0.632 nan 8.370 nan 0.000 0.429 1527 V N 2.569 122.601 119.914 0.197 0.000 2.686 1527 V HA 0.123 4.238 4.120 -0.009 0.000 0.306 1527 V C -0.073 176.154 176.094 0.221 0.000 1.065 1527 V CA -1.031 61.410 62.300 0.235 0.000 0.894 1527 V CB 2.458 34.468 31.823 0.311 0.000 1.004 1527 V HN 0.401 nan 8.190 nan 0.000 0.424 1528 L N 3.566 124.896 121.223 0.178 0.000 2.499 1528 L HA 0.185 4.520 4.340 -0.009 0.000 0.273 1528 L C 1.675 178.663 176.870 0.196 0.000 1.195 1528 L CA 1.370 56.308 54.840 0.163 0.000 0.882 1528 L CB 0.874 43.002 42.059 0.115 0.000 1.133 1528 L HN 0.930 nan 8.230 nan 0.000 0.483 1529 G N 5.164 114.116 108.800 0.252 0.000 2.469 1529 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.220 1529 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.220 1529 G C 1.330 176.311 174.900 0.135 0.000 1.136 1529 G CA 1.011 46.246 45.100 0.224 0.000 0.759 1529 G HN 0.861 nan 8.290 nan 0.000 0.562 1530 K N -0.207 120.270 120.400 0.128 0.000 2.442 1530 K HA -0.019 4.296 4.320 -0.009 0.000 0.198 1530 K C 0.553 177.240 176.600 0.145 0.000 1.044 1530 K CA 1.388 57.743 56.287 0.113 0.000 0.948 1530 K CB 0.142 32.697 32.500 0.091 0.000 0.762 1530 K HN 0.082 nan 8.250 nan 0.000 0.472 1531 D N 0.866 121.359 120.400 0.155 0.000 2.424 1531 D HA 0.241 4.876 4.640 -0.009 0.000 0.220 1531 D C -0.441 176.019 176.300 0.266 0.000 1.150 1531 D CA -0.018 54.093 54.000 0.184 0.000 0.831 1531 D CB 0.354 41.189 40.800 0.059 0.000 0.981 1531 D HN 0.235 nan 8.370 nan 0.000 0.500 1532 I N 1.649 122.352 120.570 0.222 0.000 2.382 1532 I HA 0.218 4.383 4.170 -0.009 0.000 0.285 1532 I C -0.249 175.960 176.117 0.153 0.000 1.007 1532 I CA -0.592 60.817 61.300 0.183 0.000 1.142 1532 I CB 1.832 39.853 38.000 0.035 0.000 1.289 1532 I HN -0.365 nan 8.210 nan 0.000 0.453 1533 L N 6.933 128.264 121.223 0.180 0.000 2.278 1533 L HA 0.333 4.668 4.340 -0.009 0.000 0.287 1533 L C 0.220 177.130 176.870 0.067 0.000 1.072 1533 L CA -0.311 54.583 54.840 0.090 0.000 0.819 1533 L CB 1.104 43.144 42.059 -0.032 0.000 1.176 1533 L HN 0.529 nan 8.230 nan 0.000 0.435 1534 L N 5.908 127.190 121.223 0.099 0.000 2.423 1534 L HA 0.240 4.574 4.340 -0.009 0.000 0.249 1534 L C -0.480 176.477 176.870 0.145 0.000 1.276 1534 L CA -0.277 54.610 54.840 0.077 0.000 1.199 1534 L CB -0.352 41.730 42.059 0.039 0.000 1.407 1534 L HN 0.813 nan 8.230 nan 0.000 0.410 1535 C N -0.015 119.300 119.300 0.024 0.000 2.782 1535 C HA 0.752 5.207 4.460 -0.009 0.000 0.328 1535 C C -0.902 174.063 174.990 -0.043 0.000 1.145 1535 C CA -0.945 58.044 59.018 -0.049 0.000 1.358 1535 C CB 1.532 28.975 27.740 -0.495 0.000 1.841 1535 C HN 0.651 nan 8.230 nan 0.000 0.477 1536 D N 3.686 124.075 120.400 -0.019 0.000 2.616 1536 D HA 0.653 5.288 4.640 -0.009 0.000 0.238 1536 D C -2.179 174.081 176.300 -0.067 0.000 1.354 1536 D CA -0.162 53.827 54.000 -0.018 0.000 0.970 1536 D CB 1.970 42.766 40.800 -0.006 0.000 1.369 1536 D HN 0.724 nan 8.370 nan 0.000 0.585 1537 P HA 0.522 nan 4.420 nan 0.000 0.301 1537 P C 0.183 177.508 177.300 0.042 0.000 1.309 1537 P CA -0.709 62.366 63.100 -0.042 0.000 0.782 1537 P CB 1.051 32.599 31.700 -0.255 0.000 1.282 1538 I N 0.847 121.568 120.570 0.251 0.000 2.752 1538 I HA 0.007 4.172 4.170 -0.009 0.000 0.289 1538 I C -1.903 174.364 176.117 0.250 0.000 1.197 1538 I CA -1.381 59.992 61.300 0.123 0.000 1.432 1538 I CB -0.377 37.660 38.000 0.062 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 0.940 178.347 177.300 0.179 0.000 1.187 1539 P CA 0.014 63.198 63.100 0.140 0.000 0.766 1539 P CB 0.543 32.273 31.700 0.049 0.000 0.820 1540 L N 1.801 123.149 121.223 0.208 0.000 2.030 1540 L HA -0.252 4.083 4.340 -0.009 0.000 0.222 1540 L C 1.143 178.021 176.870 0.012 0.000 1.082 1540 L CA 1.798 56.671 54.840 0.055 0.000 0.785 1540 L CB -0.438 41.650 42.059 0.048 0.000 0.895 1540 L HN 0.484 nan 8.230 nan 0.000 0.439 1541 D N -0.661 119.754 120.400 0.025 0.000 2.491 1541 D HA 0.082 4.716 4.640 -0.009 0.000 0.228 1541 D C 0.180 176.472 176.300 -0.013 0.000 1.183 1541 D CA 0.122 54.121 54.000 -0.001 0.000 0.827 1541 D CB 0.246 41.048 40.800 0.003 0.000 0.989 1541 D HN 0.241 nan 8.370 nan 0.000 0.494 1542 T N 0.903 115.447 114.554 -0.018 0.000 2.919 1542 T HA 0.045 4.390 4.350 -0.009 0.000 0.302 1542 T C 0.435 175.094 174.700 -0.069 0.000 1.031 1542 T CA -0.140 61.931 62.100 -0.048 0.000 1.127 1542 T CB 1.983 70.807 68.868 -0.073 0.000 0.952 1542 T HN 0.082 nan 8.240 nan 0.000 0.540 1543 E N 2.117 122.275 120.200 -0.071 0.000 2.259 1543 E HA 0.459 4.804 4.350 -0.009 0.000 0.281 1543 E C -0.352 176.188 176.600 -0.099 0.000 1.027 1543 E CA -0.693 55.662 56.400 -0.075 0.000 0.838 1543 E CB 0.646 30.313 29.700 -0.054 0.000 1.066 1543 E HN 0.504 nan 8.360 nan 0.000 0.401 1544 V N 0.811 120.653 119.914 -0.120 0.000 3.156 1544 V HA 0.636 4.750 4.120 -0.009 0.000 0.310 1544 V C -0.578 175.440 176.094 -0.128 0.000 1.234 1544 V CA -0.804 61.409 62.300 -0.145 0.000 1.065 1544 V CB 1.961 33.642 31.823 -0.237 0.000 1.088 1544 V HN 0.591 nan 8.190 nan 0.000 0.451 1545 T N 1.955 116.431 114.554 -0.131 0.000 2.791 1545 T HA 0.784 5.129 4.350 -0.009 0.000 0.288 1545 T C -0.165 174.390 174.700 -0.241 0.000 0.999 1545 T CA 0.280 62.308 62.100 -0.120 0.000 0.952 1545 T CB 1.017 69.870 68.868 -0.025 0.000 0.938 1545 T HN 1.330 nan 8.240 nan 0.000 0.444 1546 A N 4.784 127.405 122.820 -0.333 0.000 2.253 1546 A HA 0.665 4.980 4.320 -0.009 0.000 0.316 1546 A C 0.123 177.554 177.584 -0.255 0.000 1.327 1546 A CA -0.642 51.057 52.037 -0.562 0.000 0.917 1546 A CB 0.014 18.199 19.000 -1.358 0.000 1.162 1546 A HN 0.873 nan 8.150 nan 0.000 0.535 1547 L N 2.506 123.666 121.223 -0.105 0.000 2.439 1547 L HA 0.510 4.845 4.340 -0.009 0.000 0.269 1547 L C 0.728 177.675 176.870 0.128 0.000 1.179 1547 L CA 0.118 54.933 54.840 -0.041 0.000 0.828 1547 L CB 1.083 43.101 42.059 -0.069 0.000 1.106 1547 L HN 0.897 nan 8.230 nan 0.000 0.467 1548 S N -0.211 115.484 115.700 -0.008 0.000 2.567 1548 S HA 0.234 4.699 4.470 -0.009 0.000 0.270 1548 S C -0.984 173.542 174.600 -0.123 0.000 1.152 1548 S CA -1.154 57.047 58.200 0.001 0.000 0.835 1548 S CB 1.392 64.634 63.200 0.070 0.000 1.115 1548 S HN 0.615 nan 8.310 nan 0.000 0.459 1549 E N 0.878 121.022 120.200 -0.094 0.000 2.652 1549 E HA 0.012 4.357 4.350 -0.009 0.000 0.255 1549 E C -0.463 176.045 176.600 -0.154 0.000 0.952 1549 E CA 0.859 57.187 56.400 -0.119 0.000 0.947 1549 E CB -0.173 29.492 29.700 -0.057 0.000 0.912 1549 E HN 0.538 nan 8.360 nan 0.000 0.489 1550 D N 3.096 123.353 120.400 -0.239 0.000 2.837 1550 D HA -0.180 4.455 4.640 -0.009 0.000 0.230 1550 D C -0.943 175.211 176.300 -0.244 0.000 1.152 1550 D CA 1.049 54.938 54.000 -0.185 0.000 0.736 1550 D CB -0.458 40.344 40.800 0.003 0.000 1.084 1550 D HN 0.483 nan 8.370 nan 0.000 0.429 1551 E N -0.399 119.488 120.200 -0.521 0.000 2.316 1551 E HA 0.212 4.557 4.350 -0.009 0.000 0.254 1551 E C 0.069 176.368 176.600 -0.503 0.000 0.902 1551 E CA -0.467 55.757 56.400 -0.294 0.000 0.801 1551 E CB 0.880 30.507 29.700 -0.122 0.000 1.270 1551 E HN 0.185 nan 8.360 nan 0.000 0.414 1552 Y N 0.225 120.408 120.300 -0.194 0.000 2.430 1552 Y HA 0.222 4.766 4.550 -0.009 0.000 0.248 1552 Y C 1.143 176.638 175.900 -0.676 0.000 1.108 1552 Y CA -0.033 57.762 58.100 -0.508 0.000 1.264 1552 Y CB 0.443 38.454 38.460 -0.748 0.000 1.172 1552 Y HN 0.342 nan 8.280 nan 0.000 0.520 1553 F N -0.983 119.057 119.950 0.149 0.000 2.817 1553 F HA 0.197 4.718 4.527 -0.009 0.000 0.333 1553 F C 0.861 176.692 175.800 0.053 0.000 1.085 1553 F CA -0.909 57.164 58.000 0.121 0.000 1.170 1553 F CB -0.044 39.036 39.000 0.134 0.000 1.066 1553 F HN -0.254 nan 8.300 nan 0.000 0.564 1554 S N 1.758 117.544 115.700 0.144 0.000 2.555 1554 S HA 0.496 4.961 4.470 -0.009 0.000 0.293 1554 S C 0.218 174.824 174.600 0.009 0.000 1.248 1554 S CA -0.390 57.854 58.200 0.073 0.000 1.096 1554 S CB 0.558 63.784 63.200 0.044 0.000 0.881 1554 S HN 0.255 nan 8.310 nan 0.000 0.498 1555 A N 3.458 126.288 122.820 0.017 0.000 2.252 1555 A HA 0.958 5.273 4.320 -0.009 0.000 0.305 1555 A C 0.669 178.217 177.584 -0.060 0.000 1.097 1555 A CA -0.236 51.786 52.037 -0.025 0.000 0.849 1555 A CB 0.865 19.867 19.000 0.003 0.000 1.142 1555 A HN 1.685 nan 8.150 nan 0.000 0.499 1556 G N -1.826 106.920 108.800 -0.090 0.000 2.506 1556 G HA2 0.533 4.488 3.960 -0.009 0.000 0.292 1556 G HA3 0.533 4.488 3.960 -0.009 0.000 0.292 1556 G C -1.828 173.013 174.900 -0.100 0.000 1.425 1556 G CA -0.323 44.720 45.100 -0.095 0.000 0.788 1556 G HN 1.074 nan 8.290 nan 0.000 0.490 1557 V N 0.437 120.300 119.914 -0.084 0.000 2.459 1557 V HA 0.472 4.587 4.120 -0.009 0.000 0.295 1557 V C 0.489 176.536 176.094 -0.078 0.000 1.029 1557 V CA -0.773 61.481 62.300 -0.076 0.000 0.874 1557 V CB 1.569 33.359 31.823 -0.055 0.000 0.985 1557 V HN 0.668 nan 8.190 nan 0.000 0.438 1558 V N 5.029 124.900 119.914 -0.071 0.000 2.540 1558 V HA 0.123 4.237 4.120 -0.009 0.000 0.297 1558 V C 0.844 176.896 176.094 -0.070 0.000 1.024 1558 V CA 0.284 62.558 62.300 -0.043 0.000 1.105 1558 V CB 0.784 32.618 31.823 0.018 0.000 0.938 1558 V HN 0.902 nan 8.190 nan 0.000 0.482 1559 K N 2.335 122.678 120.400 -0.095 0.000 2.477 1559 K HA 0.434 4.749 4.320 -0.009 0.000 0.208 1559 K C 0.247 176.764 176.600 -0.138 0.000 1.117 1559 K CA 0.549 56.770 56.287 -0.109 0.000 1.039 1559 K CB 1.259 33.696 32.500 -0.105 0.000 0.937 1559 K HN 0.920 nan 8.250 nan 0.000 0.570 1560 G N -0.651 108.039 108.800 -0.184 0.000 2.547 1560 G HA2 0.366 4.321 3.960 -0.009 0.000 0.291 1560 G HA3 0.366 4.321 3.960 -0.009 0.000 0.291 1560 G C -1.977 172.813 174.900 -0.183 0.000 1.471 1560 G CA -0.678 44.328 45.100 -0.155 0.000 0.798 1560 G HN 0.072 nan 8.290 nan 0.000 0.504 1561 H N 0.946 120.116 119.070 0.168 0.000 2.689 1561 H HA 0.566 5.118 4.556 -0.008 0.000 0.346 1561 H C -0.416 174.996 175.328 0.142 0.000 1.037 1561 H CA -0.545 55.557 56.048 0.091 0.000 1.234 1561 H CB 2.214 31.974 29.762 -0.005 0.000 1.572 1561 H HN 0.287 nan 8.280 nan 0.000 0.524 1562 R N 1.920 122.578 120.500 0.264 0.000 2.628 1562 R HA 0.294 4.629 4.340 -0.009 0.000 0.288 1562 R C -0.486 175.859 176.300 0.073 0.000 0.980 1562 R CA -0.800 55.356 56.100 0.094 0.000 0.891 1562 R CB 2.930 33.146 30.300 -0.139 0.000 1.188 1562 R HN 0.522 nan 8.270 nan 0.000 0.450 1563 K N 2.214 122.631 120.400 0.028 0.000 2.404 1563 K HA 0.166 4.481 4.320 -0.009 0.000 0.257 1563 K C -0.774 175.838 176.600 0.021 0.000 1.026 1563 K CA -0.309 56.009 56.287 0.052 0.000 0.951 1563 K CB 0.842 33.353 32.500 0.018 0.000 1.203 1563 K HN 0.266 nan 8.250 nan 0.000 0.446 1564 E N 2.421 122.670 120.200 0.082 0.000 2.055 1564 E HA 0.037 4.381 4.350 -0.009 0.000 0.274 1564 E C -0.525 176.116 176.600 0.068 0.000 0.949 1564 E CA -0.058 56.334 56.400 -0.012 0.000 0.775 1564 E CB 1.292 30.852 29.700 -0.235 0.000 1.097 1564 E HN 0.796 nan 8.360 nan 0.000 0.404 1565 S N 1.814 117.523 115.700 0.014 0.000 3.524 1565 S HA -0.237 4.228 4.470 -0.009 0.000 0.377 1565 S C 0.960 175.578 174.600 0.029 0.000 0.949 1565 S CA 0.923 59.133 58.200 0.017 0.000 1.264 1565 S CB -2.132 61.073 63.200 0.009 0.000 0.918 1565 S HN 1.156 nan 8.310 nan 0.000 0.517 1566 G N -0.545 108.270 108.800 0.025 0.000 2.157 1566 G HA2 -0.219 3.736 3.960 -0.009 0.000 0.248 1566 G HA3 -0.219 3.736 3.960 -0.009 0.000 0.248 1566 G C -0.316 174.592 174.900 0.013 0.000 0.979 1566 G CA 0.332 45.441 45.100 0.014 0.000 0.650 1566 G HN 0.956 nan 8.290 nan 0.000 0.529 1567 E N -0.306 119.920 120.200 0.043 0.000 2.248 1567 E HA 0.551 4.896 4.350 -0.009 0.000 0.267 1567 E C -0.505 176.096 176.600 0.002 0.000 0.877 1567 E CA -0.941 55.454 56.400 -0.009 0.000 0.759 1567 E CB 2.382 32.058 29.700 -0.040 0.000 1.182 1567 E HN 0.128 nan 8.360 nan 0.000 0.418 1568 L N 3.698 124.855 121.223 -0.111 0.000 2.326 1568 L HA 0.393 4.728 4.340 -0.009 0.000 0.278 1568 L C -1.418 175.327 176.870 -0.209 0.000 1.092 1568 L CA -0.307 54.474 54.840 -0.098 0.000 0.810 1568 L CB 0.214 42.184 42.059 -0.149 0.000 1.153 1568 L HN 0.620 nan 8.230 nan 0.000 0.439 1569 Y N 3.311 123.589 120.300 -0.036 0.000 2.446 1569 Y HA 0.415 4.960 4.550 -0.009 0.000 0.345 1569 Y C -0.793 175.249 175.900 0.236 0.000 0.984 1569 Y CA -0.532 57.649 58.100 0.135 0.000 1.058 1569 Y CB 1.773 40.259 38.460 0.043 0.000 1.220 1569 Y HN 0.364 nan 8.280 nan 0.000 0.455 1570 Y N 0.322 120.957 120.300 0.558 0.000 2.360 1570 Y HA 0.417 4.962 4.550 -0.009 0.000 0.337 1570 Y C 0.214 176.355 175.900 0.402 0.000 1.039 1570 Y CA -0.672 57.682 58.100 0.424 0.000 1.109 1570 Y CB 2.148 40.754 38.460 0.244 0.000 1.201 1570 Y HN 0.463 nan 8.280 nan 0.000 0.458 1571 S N 4.758 120.593 115.700 0.226 0.000 2.404 1571 S HA 0.486 4.951 4.470 -0.009 0.000 0.309 1571 S C -0.799 173.734 174.600 -0.112 0.000 1.076 1571 S CA -0.619 57.372 58.200 -0.349 0.000 1.095 1571 S CB -0.484 62.276 63.200 -0.732 0.000 0.972 1571 S HN 0.415 nan 8.310 nan 0.000 0.484 1572 I N 4.296 124.852 120.570 -0.023 0.000 2.359 1572 I HA 0.391 4.556 4.170 -0.009 0.000 0.294 1572 I C 0.462 176.541 176.117 -0.062 0.000 0.987 1572 I CA -0.518 60.756 61.300 -0.044 0.000 1.225 1572 I CB 1.432 39.360 38.000 -0.120 0.000 1.366 1572 I HN 0.692 nan 8.210 nan 0.000 0.466 1573 E N 6.620 126.772 120.200 -0.079 0.000 2.175 1573 E HA 0.388 4.733 4.350 -0.009 0.000 0.278 1573 E C -0.932 175.639 176.600 -0.048 0.000 0.969 1573 E CA -0.652 55.708 56.400 -0.067 0.000 0.796 1573 E CB 1.433 31.090 29.700 -0.071 0.000 1.104 1573 E HN 0.525 nan 8.360 nan 0.000 0.395 1574 K N 4.086 124.469 120.400 -0.029 0.000 2.565 1574 K HA 0.131 4.446 4.320 -0.009 0.000 0.249 1574 K C -1.166 175.428 176.600 -0.011 0.000 0.958 1574 K CA -0.359 55.917 56.287 -0.018 0.000 0.806 1574 K CB 0.909 33.406 32.500 -0.005 0.000 1.194 1574 K HN 0.653 nan 8.250 nan 0.000 0.434 1575 E N 2.546 122.739 120.200 -0.012 0.000 2.271 1575 E HA -0.243 4.102 4.350 -0.009 0.000 0.223 1575 E C 0.424 177.017 176.600 -0.012 0.000 1.223 1575 E CA 0.659 57.054 56.400 -0.009 0.000 0.704 1575 E CB -1.568 28.131 29.700 -0.001 0.000 1.194 1575 E HN 1.161 nan 8.360 nan 0.000 0.375 1576 G N -0.077 108.712 108.800 -0.018 0.000 2.168 1576 G HA2 -0.378 3.577 3.960 -0.009 0.000 0.263 1576 G HA3 -0.378 3.577 3.960 -0.009 0.000 0.263 1576 G C 0.116 175.000 174.900 -0.025 0.000 0.977 1576 G CA 1.065 46.152 45.100 -0.021 0.000 0.659 1576 G HN 0.397 nan 8.290 nan 0.000 0.533 1577 Q N -1.096 118.687 119.800 -0.028 0.000 2.421 1577 Q HA 0.698 5.033 4.340 -0.009 0.000 0.280 1577 Q C -0.124 175.845 176.000 -0.051 0.000 1.085 1577 Q CA -0.961 54.821 55.803 -0.035 0.000 0.807 1577 Q CB 1.833 30.558 28.738 -0.021 0.000 1.405 1577 Q HN 0.385 nan 8.270 nan 0.000 0.419 1578 R N 0.933 121.382 120.500 -0.085 0.000 2.711 1578 R HA 0.640 4.975 4.340 -0.009 0.000 0.284 1578 R C -0.856 175.345 176.300 -0.164 0.000 0.968 1578 R CA -0.841 55.176 56.100 -0.139 0.000 0.924 1578 R CB 1.946 32.105 30.300 -0.236 0.000 1.162 1578 R HN 0.370 nan 8.270 nan 0.000 0.465 1579 K N 1.023 121.341 120.400 -0.136 0.000 2.482 1579 K HA 0.353 4.668 4.320 -0.009 0.000 0.257 1579 K C -1.327 175.186 176.600 -0.145 0.000 0.969 1579 K CA -0.776 55.434 56.287 -0.129 0.000 0.842 1579 K CB 1.954 34.447 32.500 -0.011 0.000 1.359 1579 K HN 0.363 nan 8.250 nan 0.000 0.441 1580 W N 1.089 122.385 121.300 -0.006 0.000 2.417 1580 W HA 0.391 5.045 4.660 -0.009 0.000 0.317 1580 W C -0.528 175.956 176.519 -0.059 0.000 1.121 1580 W CA -0.261 57.138 57.345 0.090 0.000 1.208 1580 W CB 0.685 30.189 29.460 0.072 0.000 1.253 1580 W HN 0.382 nan 8.180 nan 0.000 0.533 1581 Y N 2.193 122.788 120.300 0.492 0.000 2.442 1581 Y HA 0.307 4.851 4.550 -0.009 0.000 0.344 1581 Y C 0.399 176.489 175.900 0.316 0.000 0.976 1581 Y CA -1.506 56.787 58.100 0.322 0.000 1.040 1581 Y CB 1.534 40.116 38.460 0.204 0.000 1.228 1581 Y HN 0.093 nan 8.280 nan 0.000 0.451 1582 K N 2.080 122.635 120.400 0.259 0.000 2.295 1582 K HA 0.110 4.425 4.320 -0.009 0.000 0.270 1582 K C 1.175 177.872 176.600 0.163 0.000 1.011 1582 K CA -0.338 55.937 56.287 -0.020 0.000 0.953 1582 K CB 1.050 33.489 32.500 -0.102 0.000 0.956 1582 K HN 0.804 nan 8.250 nan 0.000 0.477 1583 R N 2.570 123.142 120.500 0.121 0.000 2.140 1583 R HA -0.232 4.103 4.340 -0.009 0.000 0.250 1583 R C 1.949 178.387 176.300 0.230 0.000 1.150 1583 R CA 2.283 58.573 56.100 0.317 0.000 0.966 1583 R CB -0.243 30.163 30.300 0.177 0.000 0.869 1583 R HN 0.688 nan 8.270 nan 0.000 0.445 1584 M N -0.316 119.367 119.600 0.138 0.000 2.446 1584 M HA -0.003 4.471 4.480 -0.009 0.000 0.263 1584 M C 1.649 178.033 176.300 0.139 0.000 1.066 1584 M CA 1.750 57.133 55.300 0.138 0.000 1.087 1584 M CB 0.088 32.745 32.600 0.095 0.000 1.406 1584 M HN 0.415 nan 8.290 nan 0.000 0.459 1585 A N -0.057 122.849 122.820 0.144 0.000 2.178 1585 A HA 0.206 4.521 4.320 -0.009 0.000 0.211 1585 A C 0.672 178.283 177.584 0.045 0.000 1.157 1585 A CA 0.347 52.465 52.037 0.135 0.000 0.780 1585 A CB -0.449 18.700 19.000 0.250 0.000 0.828 1585 A HN 0.403 nan 8.150 nan 0.000 0.476 1586 V N -0.976 118.935 119.914 -0.005 0.000 2.432 1586 V HA 0.717 4.832 4.120 -0.009 0.000 0.275 1586 V C -0.407 175.613 176.094 -0.124 0.000 1.043 1586 V CA -0.680 61.506 62.300 -0.191 0.000 0.925 1586 V CB 0.473 32.002 31.823 -0.490 0.000 0.985 1586 V HN 0.218 nan 8.190 nan 0.000 0.466 1587 I N 4.370 124.849 120.570 -0.152 0.000 3.002 1587 I HA 0.556 4.721 4.170 -0.009 0.000 0.310 1587 I C -0.727 175.343 176.117 -0.079 0.000 1.087 1587 I CA -0.995 60.230 61.300 -0.126 0.000 1.017 1587 I CB 2.572 40.422 38.000 -0.250 0.000 1.226 1587 I HN 0.485 nan 8.210 nan 0.000 0.443 1588 L N 2.346 123.580 121.223 0.018 0.000 2.349 1588 L HA 0.399 4.734 4.340 -0.009 0.000 0.278 1588 L C 0.221 177.245 176.870 0.257 0.000 0.996 1588 L CA -0.548 54.327 54.840 0.058 0.000 0.825 1588 L CB 1.937 43.934 42.059 -0.104 0.000 1.243 1588 L HN 0.718 nan 8.230 nan 0.000 0.412 1589 S N 2.779 118.602 115.700 0.204 0.000 2.606 1589 S HA 0.119 4.584 4.470 -0.009 0.000 0.257 1589 S C 1.169 175.788 174.600 0.031 0.000 1.327 1589 S CA -0.644 57.559 58.200 0.004 0.000 0.984 1589 S CB 1.005 64.209 63.200 0.008 0.000 0.941 1589 S HN 0.680 nan 8.310 nan 0.000 0.576 1590 L N 0.538 121.719 121.223 -0.070 0.000 2.012 1590 L HA -0.136 4.199 4.340 -0.009 0.000 0.210 1590 L C 2.511 179.420 176.870 0.066 0.000 1.073 1590 L CA 2.646 57.546 54.840 0.099 0.000 0.748 1590 L CB -1.406 40.633 42.059 -0.033 0.000 0.891 1590 L HN 1.090 nan 8.230 nan 0.000 0.431 1591 E N -0.536 119.657 120.200 -0.011 0.000 2.077 1591 E HA -0.280 4.065 4.350 -0.009 0.000 0.193 1591 E C 2.095 178.668 176.600 -0.045 0.000 0.989 1591 E CA 1.510 57.897 56.400 -0.023 0.000 0.800 1591 E CB -0.007 29.676 29.700 -0.028 0.000 0.746 1591 E HN 0.648 nan 8.360 nan 0.000 0.452 1592 Q N -0.485 119.283 119.800 -0.052 0.000 2.119 1592 Q HA -0.090 4.245 4.340 -0.009 0.000 0.201 1592 Q C 2.258 178.142 176.000 -0.195 0.000 0.972 1592 Q CA 1.153 56.900 55.803 -0.092 0.000 0.847 1592 Q CB -0.197 28.500 28.738 -0.069 0.000 0.903 1592 Q HN 0.390 nan 8.270 nan 0.000 0.433 1593 G N 1.539 110.156 108.800 -0.305 0.000 2.440 1593 G HA2 -0.279 3.675 3.960 -0.009 0.000 0.218 1593 G HA3 -0.279 3.675 3.960 -0.009 0.000 0.218 1593 G C 1.272 175.898 174.900 -0.456 0.000 1.154 1593 G CA 0.845 45.475 45.100 -0.784 0.000 0.767 1593 G HN 0.240 nan 8.290 nan 0.000 0.552 1594 N N 0.819 119.405 118.700 -0.190 0.000 2.149 1594 N HA -0.085 4.650 4.740 -0.009 0.000 0.188 1594 N C 2.259 177.728 175.510 -0.069 0.000 1.019 1594 N CA 0.722 53.725 53.050 -0.078 0.000 0.857 1594 N CB -0.345 38.133 38.487 -0.014 0.000 0.997 1594 N HN 0.376 nan 8.380 nan 0.000 0.426 1595 R N 0.425 120.879 120.500 -0.078 0.000 2.200 1595 R HA 0.007 4.342 4.340 -0.009 0.000 0.234 1595 R C 1.677 177.965 176.300 -0.020 0.000 1.127 1595 R CA 0.714 56.787 56.100 -0.044 0.000 0.989 1595 R CB -0.140 30.132 30.300 -0.047 0.000 0.869 1595 R HN 0.270 nan 8.270 nan 0.000 0.459 1596 L N -0.816 120.375 121.223 -0.054 0.000 2.590 1596 L HA 0.137 4.471 4.340 -0.009 0.000 0.227 1596 L C 2.364 179.289 176.870 0.092 0.000 1.099 1596 L CA -0.011 54.856 54.840 0.046 0.000 0.872 1596 L CB -0.146 41.862 42.059 -0.085 0.000 1.088 1596 L HN 0.056 nan 8.230 nan 0.000 0.479 1597 R N 0.977 121.472 120.500 -0.008 0.000 2.103 1597 R HA -0.226 4.108 4.340 -0.009 0.000 0.242 1597 R C 1.988 178.310 176.300 0.036 0.000 1.142 1597 R CA 1.934 58.046 56.100 0.019 0.000 0.960 1597 R CB 0.107 30.416 30.300 0.015 0.000 0.858 1597 R HN 0.309 nan 8.270 nan 0.000 0.439 1598 E N 0.119 120.331 120.200 0.020 0.000 2.023 1598 E HA -0.246 4.099 4.350 -0.009 0.000 0.196 1598 E C 1.952 178.525 176.600 -0.045 0.000 1.003 1598 E CA 1.503 57.899 56.400 -0.006 0.000 0.809 1598 E CB -0.264 29.430 29.700 -0.011 0.000 0.755 1598 E HN 0.358 nan 8.360 nan 0.000 0.449 1599 Q N -0.727 119.029 119.800 -0.073 0.000 2.050 1599 Q HA -0.144 4.191 4.340 -0.009 0.000 0.202 1599 Q C 0.783 176.502 176.000 -0.469 0.000 0.980 1599 Q CA 1.399 57.019 55.803 -0.306 0.000 0.840 1599 Q CB 0.044 28.525 28.738 -0.428 0.000 0.898 1599 Q HN 0.404 nan 8.270 nan 0.000 0.424 1600 Y N -0.814 119.466 120.300 -0.033 0.000 2.607 1600 Y HA 0.305 4.850 4.550 -0.009 0.000 0.266 1600 Y C 1.446 177.327 175.900 -0.031 0.000 1.178 1600 Y CA -0.171 57.909 58.100 -0.034 0.000 1.226 1600 Y CB -0.205 38.233 38.460 -0.037 0.000 1.144 1600 Y HN 0.175 nan 8.280 nan 0.000 0.528 1601 G N 1.400 110.236 108.800 0.059 0.000 2.988 1601 G HA2 -0.166 3.789 3.960 -0.009 0.000 0.204 1601 G HA3 -0.166 3.789 3.960 -0.009 0.000 0.204 1601 G C 0.490 175.412 174.900 0.038 0.000 1.378 1601 G CA 1.558 46.687 45.100 0.048 0.000 0.781 1601 G HN 0.501 nan 8.290 nan 0.000 0.738 1602 L N 0.000 121.228 121.223 0.008 0.000 2.949 1602 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 1602 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 1602 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 1602 L HN 0.000 nan 8.230 nan 0.000 0.502