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 2g3r_1_A DATA FIRST_RESID 1485 DATA SEQUENCE SFVGLRVVAK WSSNGYFYSG KITRDVGAGK YKLLFDDGYE CDVLGKDILL DATA SEQUENCE CDPIPLDTEV TALSEDEYFS AGVVKGHRKE SGELYYSIEK EGQRKWYKRM DATA SEQUENCE AVILSLEQGN RLREQYGLG 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 0.000 174.395 174.600 -0.341 0.000 1.055 1485 S CA 0.000 58.016 58.200 -0.306 0.000 1.107 1485 S CB 0.000 63.144 63.200 -0.093 0.000 0.593 1486 F N 0.532 120.508 119.950 0.044 0.000 2.727 1486 F HA 0.335 5.221 4.527 0.599 0.000 0.302 1486 F C 0.855 176.650 175.800 -0.009 0.000 1.097 1486 F CA -0.403 57.585 58.000 -0.020 0.000 1.330 1486 F CB 0.710 39.626 39.000 -0.140 0.000 1.084 1486 F HN 0.316 nan 8.300 nan 0.000 0.578 1487 V N 1.275 121.284 119.914 0.158 0.000 2.540 1487 V HA 0.250 4.727 4.120 0.594 0.000 0.297 1487 V C 1.145 177.284 176.094 0.075 0.000 1.024 1487 V CA 1.235 63.605 62.300 0.117 0.000 1.105 1487 V CB 0.179 32.059 31.823 0.096 0.000 0.938 1487 V HN 0.655 nan 8.190 nan 0.000 0.482 1488 G N 3.870 112.706 108.800 0.060 0.000 2.213 1488 G HA2 -0.186 4.131 3.960 0.594 0.000 0.226 1488 G HA3 -0.186 4.131 3.960 0.594 0.000 0.226 1488 G C -0.114 174.807 174.900 0.036 0.000 0.992 1488 G CA -0.052 45.072 45.100 0.040 0.000 0.632 1488 G HN 1.013 nan 8.290 nan 0.000 0.511 1489 L N -0.476 120.777 121.223 0.050 0.000 2.350 1489 L HA 0.829 5.526 4.340 0.594 0.000 0.275 1489 L C 0.661 177.536 176.870 0.008 0.000 1.099 1489 L CA -1.093 53.771 54.840 0.040 0.000 0.808 1489 L CB 0.551 42.656 42.059 0.076 0.000 1.149 1489 L HN 0.083 nan 8.230 nan 0.000 0.442 1490 R N 2.111 122.613 120.500 0.004 0.000 2.389 1490 R HA 0.597 5.293 4.340 0.594 0.000 0.295 1490 R C -0.401 175.891 176.300 -0.013 0.000 1.075 1490 R CA -0.149 55.949 56.100 -0.004 0.000 1.005 1490 R CB 1.195 31.495 30.300 0.000 0.000 0.987 1490 R HN 0.792 nan 8.270 nan 0.000 0.452 1491 V N -0.498 119.408 119.914 -0.014 0.000 3.165 1491 V HA 0.647 5.124 4.120 0.594 0.000 0.309 1491 V C -0.804 175.315 176.094 0.041 0.000 1.267 1491 V CA -0.938 61.353 62.300 -0.015 0.000 1.067 1491 V CB 2.357 34.144 31.823 -0.059 0.000 1.082 1491 V HN 0.333 nan 8.190 nan 0.000 0.451 1492 V N 1.045 121.004 119.914 0.075 0.000 2.407 1492 V HA 0.912 5.388 4.120 0.594 0.000 0.291 1492 V C 0.260 176.548 176.094 0.324 0.000 1.018 1492 V CA 0.201 62.608 62.300 0.179 0.000 0.842 1492 V CB 0.865 32.745 31.823 0.094 0.000 0.996 1492 V HN 1.490 nan 8.190 nan 0.000 0.426 1493 A N 4.159 127.237 122.820 0.430 0.000 2.386 1493 A HA 0.732 5.408 4.320 0.594 0.000 0.311 1493 A C -0.412 177.394 177.584 0.370 0.000 1.068 1493 A CA -0.838 51.439 52.037 0.400 0.000 0.743 1493 A CB 1.525 20.661 19.000 0.227 0.000 1.258 1493 A HN 0.729 nan 8.150 nan 0.000 0.429 1494 K N 2.157 122.473 120.400 -0.140 0.000 2.350 1494 K HA 0.089 4.765 4.320 0.594 0.000 0.279 1494 K C -0.873 175.769 176.600 0.070 0.000 1.027 1494 K CA -0.247 55.743 56.287 -0.496 0.000 0.969 1494 K CB 0.561 32.471 32.500 -0.984 0.000 0.954 1494 K HN 0.773 nan 8.250 nan 0.000 0.474 1495 W N 4.301 125.553 121.300 -0.081 0.000 2.335 1495 W HA 0.091 5.090 4.660 0.565 0.000 0.307 1495 W C 0.557 177.024 176.519 -0.086 0.000 1.117 1495 W CA -0.408 56.877 57.345 -0.100 0.000 1.228 1495 W CB 1.740 31.067 29.460 -0.222 0.000 1.240 1495 W HN 0.715 nan 8.180 nan 0.000 0.468 1496 S N 2.427 117.837 115.700 -0.483 0.000 2.402 1496 S HA -0.206 4.621 4.470 0.594 0.000 0.229 1496 S C 2.215 176.668 174.600 -0.244 0.000 1.021 1496 S CA 2.022 60.026 58.200 -0.328 0.000 0.974 1496 S CB 0.025 63.025 63.200 -0.334 0.000 0.800 1496 S HN 0.656 nan 8.310 nan 0.000 0.484 1497 S N 2.328 117.818 115.700 -0.351 0.000 2.382 1497 S HA -0.164 4.663 4.470 0.594 0.000 0.228 1497 S C 1.325 175.964 174.600 0.065 0.000 1.027 1497 S CA 1.497 59.650 58.200 -0.079 0.000 0.991 1497 S CB -0.761 62.473 63.200 0.057 0.000 0.823 1497 S HN 0.911 nan 8.310 nan 0.000 0.469 1498 N N -1.146 117.665 118.700 0.184 0.000 2.166 1498 N HA 0.358 5.455 4.740 0.594 0.000 0.213 1498 N C 1.256 176.923 175.510 0.262 0.000 1.222 1498 N CA 0.243 53.432 53.050 0.232 0.000 0.900 1498 N CB 0.606 39.238 38.487 0.242 0.000 1.055 1498 N HN 0.538 nan 8.380 nan 0.000 0.515 1499 G N 0.137 109.033 108.800 0.160 0.000 2.205 1499 G HA2 -0.317 4.000 3.960 0.594 0.000 0.261 1499 G HA3 -0.317 4.000 3.960 0.594 0.000 0.261 1499 G C -0.382 174.536 174.900 0.030 0.000 0.980 1499 G CA 0.329 45.459 45.100 0.050 0.000 0.632 1499 G HN 0.372 nan 8.290 nan 0.000 0.533 1500 Y N -0.294 120.039 120.300 0.055 0.000 2.301 1500 Y HA 0.636 5.218 4.550 0.054 0.000 0.328 1500 Y C 0.584 176.461 175.900 -0.038 0.000 1.242 1500 Y CA -0.618 57.480 58.100 -0.004 0.000 1.323 1500 Y CB 0.549 38.885 38.460 -0.206 0.000 1.266 1500 Y HN 0.043 nan 8.280 nan 0.000 0.527 1501 F N 1.722 121.607 119.950 -0.109 0.000 2.436 1501 F HA 0.456 5.320 4.527 0.562 0.000 0.340 1501 F C -0.929 174.727 175.800 -0.239 0.000 1.113 1501 F CA -1.296 56.697 58.000 -0.012 0.000 1.022 1501 F CB 0.642 39.636 39.000 -0.012 0.000 1.128 1501 F HN 0.271 nan 8.300 nan 0.000 0.466 1502 Y N 0.000 120.494 120.300 0.323 0.000 2.499 1502 Y HA 0.412 5.316 4.550 0.590 0.000 0.347 1502 Y C 0.285 176.383 175.900 0.330 0.000 0.987 1502 Y CA -1.233 57.002 58.100 0.224 0.000 1.044 1502 Y CB 1.961 40.430 38.460 0.015 0.000 1.245 1502 Y HN 0.504 nan 8.280 nan 0.000 0.461 1503 S N 0.856 116.770 115.700 0.357 0.000 2.549 1503 S HA 0.611 5.438 4.470 0.594 0.000 0.286 1503 S C 0.184 174.954 174.600 0.282 0.000 1.314 1503 S CA 0.647 58.999 58.200 0.253 0.000 1.062 1503 S CB -0.174 63.132 63.200 0.177 0.000 0.865 1503 S HN 1.026 nan 8.310 nan 0.000 0.498 1504 G N 3.106 111.978 108.800 0.120 0.000 2.490 1504 G HA2 0.480 4.797 3.960 0.594 0.000 0.308 1504 G HA3 0.480 4.797 3.960 0.594 0.000 0.308 1504 G C -1.799 173.068 174.900 -0.056 0.000 1.286 1504 G CA -0.719 44.375 45.100 -0.011 0.000 0.825 1504 G HN 0.775 nan 8.290 nan 0.000 0.479 1505 K N -0.444 119.894 120.400 -0.103 0.000 2.426 1505 K HA 0.673 5.350 4.320 0.594 0.000 0.251 1505 K C -0.871 175.682 176.600 -0.079 0.000 0.941 1505 K CA -0.845 55.406 56.287 -0.060 0.000 0.808 1505 K CB 2.095 34.582 32.500 -0.022 0.000 1.265 1505 K HN 0.372 nan 8.250 nan 0.000 0.432 1506 I N 3.406 123.952 120.570 -0.040 0.000 2.396 1506 I HA 0.050 4.577 4.170 0.594 0.000 0.289 1506 I C 1.211 177.354 176.117 0.043 0.000 1.056 1506 I CA -0.048 61.252 61.300 -0.000 0.000 1.365 1506 I CB 1.403 39.405 38.000 0.004 0.000 1.407 1506 I HN 0.833 nan 8.210 nan 0.000 0.509 1507 T N 2.913 117.498 114.554 0.052 0.000 3.001 1507 T HA 0.215 4.921 4.350 0.594 0.000 0.251 1507 T C 0.632 175.376 174.700 0.074 0.000 1.040 1507 T CA -0.201 61.931 62.100 0.054 0.000 0.985 1507 T CB 0.320 69.210 68.868 0.035 0.000 1.011 1507 T HN 0.535 nan 8.240 nan 0.000 0.509 1508 R N 1.082 121.650 120.500 0.112 0.000 2.633 1508 R HA 0.203 4.900 4.340 0.594 0.000 0.256 1508 R C -2.570 173.813 176.300 0.138 0.000 1.131 1508 R CA -0.303 55.857 56.100 0.099 0.000 0.994 1508 R CB 1.693 32.027 30.300 0.056 0.000 1.261 1508 R HN 0.165 nan 8.270 nan 0.000 0.446 1509 D N 3.797 124.259 120.400 0.103 0.000 2.393 1509 D HA 0.123 5.119 4.640 0.594 0.000 0.232 1509 D C 0.907 177.143 176.300 -0.107 0.000 1.192 1509 D CA -0.140 53.850 54.000 -0.018 0.000 0.882 1509 D CB 1.331 42.154 40.800 0.038 0.000 1.038 1509 D HN 0.295 nan 8.370 nan 0.000 0.499 1510 V N 3.431 123.239 119.914 -0.178 0.000 2.759 1510 V HA 0.167 4.644 4.120 0.594 0.000 0.256 1510 V C 1.393 177.408 176.094 -0.131 0.000 1.080 1510 V CA 1.258 63.486 62.300 -0.122 0.000 1.101 1510 V CB -1.386 30.380 31.823 -0.096 0.000 0.698 1510 V HN 0.949 nan 8.190 nan 0.000 0.477 1511 G N -1.324 107.355 108.800 -0.201 0.000 2.662 1511 G HA2 0.367 4.684 3.960 0.594 0.000 0.686 1511 G HA3 0.367 4.684 3.960 0.594 0.000 0.686 1511 G C 0.206 175.013 174.900 -0.155 0.000 1.271 1511 G CA -0.643 44.365 45.100 -0.154 0.000 0.816 1511 G HN 1.598 nan 8.290 nan 0.000 0.608 1512 A N -0.853 121.905 122.820 -0.103 0.000 2.832 1512 A HA 0.415 5.092 4.320 0.594 0.000 0.280 1512 A C 2.305 179.852 177.584 -0.063 0.000 1.464 1512 A CA 1.864 53.864 52.037 -0.062 0.000 0.804 1512 A CB -1.566 17.407 19.000 -0.045 0.000 1.020 1512 A HN 3.380 nan 8.150 nan 0.000 0.563 1513 G N -2.454 106.285 108.800 -0.102 0.000 2.157 1513 G HA2 -0.142 4.174 3.960 0.594 0.000 0.239 1513 G HA3 -0.142 4.174 3.960 0.594 0.000 0.239 1513 G C -0.032 174.815 174.900 -0.089 0.000 0.982 1513 G CA 1.162 46.241 45.100 -0.034 0.000 0.650 1513 G HN 1.356 nan 8.290 nan 0.000 0.527 1514 K N -0.424 119.808 120.400 -0.280 0.000 2.203 1514 K HA 0.783 5.460 4.320 0.594 0.000 0.251 1514 K C -0.964 175.337 176.600 -0.497 0.000 0.944 1514 K CA -0.752 55.412 56.287 -0.206 0.000 0.829 1514 K CB 1.071 33.500 32.500 -0.118 0.000 1.125 1514 K HN 0.150 nan 8.250 nan 0.000 0.430 1515 Y N 0.638 120.952 120.300 0.023 0.000 2.524 1515 Y HA 0.341 5.247 4.550 0.593 0.000 0.347 1515 Y C -0.424 175.483 175.900 0.012 0.000 1.005 1515 Y CA -0.950 57.165 58.100 0.026 0.000 1.025 1515 Y CB 1.935 40.412 38.460 0.028 0.000 1.275 1515 Y HN 0.355 nan 8.280 nan 0.000 0.460 1516 K N 2.799 123.292 120.400 0.156 0.000 2.276 1516 K HA 0.448 5.124 4.320 0.594 0.000 0.283 1516 K C -1.536 175.102 176.600 0.063 0.000 1.044 1516 K CA -0.465 55.878 56.287 0.093 0.000 0.944 1516 K CB 0.576 33.116 32.500 0.066 0.000 1.012 1516 K HN 0.499 nan 8.250 nan 0.000 0.472 1517 L N 6.408 127.629 121.223 -0.003 0.000 2.372 1517 L HA 0.361 5.057 4.340 0.594 0.000 0.274 1517 L C -1.535 175.209 176.870 -0.210 0.000 0.988 1517 L CA -0.877 53.854 54.840 -0.182 0.000 0.833 1517 L CB 1.327 43.179 42.059 -0.344 0.000 1.236 1517 L HN 0.631 nan 8.230 nan 0.000 0.410 1518 L N 5.861 126.987 121.223 -0.161 0.000 2.259 1518 L HA 0.470 5.166 4.340 0.594 0.000 0.288 1518 L C -0.653 176.156 176.870 -0.102 0.000 1.051 1518 L CA 0.131 54.944 54.840 -0.045 0.000 0.824 1518 L CB 0.330 42.395 42.059 0.010 0.000 1.206 1518 L HN 0.334 nan 8.230 nan 0.000 0.429 1519 F N 2.903 122.917 119.950 0.107 0.000 2.450 1519 F HA 0.114 5.004 4.527 0.605 0.000 0.339 1519 F C 1.524 177.356 175.800 0.052 0.000 1.146 1519 F CA 0.006 58.050 58.000 0.073 0.000 1.267 1519 F CB 0.430 39.434 39.000 0.008 0.000 1.178 1519 F HN 0.529 nan 8.300 nan 0.000 0.585 1520 D N 0.797 121.347 120.400 0.251 0.000 2.309 1520 D HA -0.152 4.845 4.640 0.594 0.000 0.212 1520 D C 1.622 177.992 176.300 0.117 0.000 0.968 1520 D CA 1.293 55.379 54.000 0.144 0.000 0.882 1520 D CB -0.434 40.441 40.800 0.126 0.000 0.918 1520 D HN 0.582 nan 8.370 nan 0.000 0.503 1521 D N -0.818 119.657 120.400 0.126 0.000 2.178 1521 D HA -0.009 4.988 4.640 0.594 0.000 0.202 1521 D C 1.684 178.060 176.300 0.127 0.000 0.974 1521 D CA 1.381 55.446 54.000 0.109 0.000 0.841 1521 D CB -0.372 40.498 40.800 0.117 0.000 0.953 1521 D HN 0.217 nan 8.370 nan 0.000 0.478 1522 G N -1.751 107.146 108.800 0.162 0.000 2.192 1522 G HA2 -0.224 4.093 3.960 0.594 0.000 0.193 1522 G HA3 -0.224 4.093 3.960 0.594 0.000 0.193 1522 G C -0.296 174.680 174.900 0.127 0.000 0.999 1522 G CA -0.311 44.854 45.100 0.108 0.000 0.659 1522 G HN 0.263 nan 8.290 nan 0.000 0.503 1523 Y N 1.594 121.928 120.300 0.056 0.000 2.397 1523 Y HA 0.531 5.446 4.550 0.609 0.000 0.335 1523 Y C 0.969 177.059 175.900 0.316 0.000 1.213 1523 Y CA 0.193 58.354 58.100 0.101 0.000 1.391 1523 Y CB 0.672 39.043 38.460 -0.148 0.000 1.293 1523 Y HN 0.260 nan 8.280 nan 0.000 0.557 1524 E N 1.903 122.378 120.200 0.458 0.000 2.293 1524 E HA 0.642 5.349 4.350 0.594 0.000 0.270 1524 E C -1.376 175.473 176.600 0.416 0.000 0.879 1524 E CA -0.917 55.718 56.400 0.390 0.000 0.756 1524 E CB 1.809 31.624 29.700 0.192 0.000 1.208 1524 E HN 0.692 nan 8.360 nan 0.000 0.428 1525 C N -0.277 119.246 119.300 0.372 0.000 3.311 1525 C HA 0.553 5.370 4.460 0.594 0.000 0.325 1525 C C -1.286 173.789 174.990 0.142 0.000 1.352 1525 C CA -1.029 58.127 59.018 0.229 0.000 1.308 1525 C CB 1.280 29.126 27.740 0.176 0.000 1.619 1525 C HN 0.629 nan 8.230 nan 0.000 0.469 1526 D N 1.088 121.529 120.400 0.069 0.000 2.256 1526 D HA 0.633 5.630 4.640 0.594 0.000 0.250 1526 D C -0.287 176.043 176.300 0.051 0.000 1.093 1526 D CA 0.159 54.191 54.000 0.054 0.000 0.882 1526 D CB 1.787 42.598 40.800 0.018 0.000 1.185 1526 D HN 0.616 nan 8.370 nan 0.000 0.437 1527 V N 2.440 122.406 119.914 0.086 0.000 2.789 1527 V HA 0.304 4.781 4.120 0.594 0.000 0.311 1527 V C 0.225 176.393 176.094 0.122 0.000 1.073 1527 V CA -0.969 61.385 62.300 0.090 0.000 0.921 1527 V CB 1.940 33.835 31.823 0.120 0.000 1.009 1527 V HN 0.377 nan 8.190 nan 0.000 0.426 1528 L N 2.560 123.833 121.223 0.085 0.000 2.456 1528 L HA 0.252 4.949 4.340 0.594 0.000 0.272 1528 L C 1.864 178.833 176.870 0.165 0.000 1.189 1528 L CA 0.673 55.577 54.840 0.106 0.000 0.846 1528 L CB 0.507 42.599 42.059 0.056 0.000 1.111 1528 L HN 0.922 nan 8.230 nan 0.000 0.475 1529 G N 2.303 111.250 108.800 0.244 0.000 2.442 1529 G HA2 -0.278 4.039 3.960 0.594 0.000 0.219 1529 G HA3 -0.278 4.039 3.960 0.594 0.000 0.219 1529 G C 1.445 176.396 174.900 0.084 0.000 1.141 1529 G CA 0.944 46.166 45.100 0.203 0.000 0.763 1529 G HN 0.866 nan 8.290 nan 0.000 0.554 1530 K N -0.065 120.390 120.400 0.091 0.000 2.360 1530 K HA -0.029 4.648 4.320 0.594 0.000 0.201 1530 K C 0.716 177.383 176.600 0.111 0.000 1.046 1530 K CA 1.500 57.835 56.287 0.079 0.000 0.945 1530 K CB 0.080 32.621 32.500 0.068 0.000 0.750 1530 K HN 0.093 nan 8.250 nan 0.000 0.464 1531 D N 0.718 121.182 120.400 0.107 0.000 2.368 1531 D HA 0.220 5.217 4.640 0.594 0.000 0.218 1531 D C -0.208 176.205 176.300 0.187 0.000 1.112 1531 D CA 0.091 54.167 54.000 0.126 0.000 0.834 1531 D CB 0.309 41.103 40.800 -0.009 0.000 0.953 1531 D HN 0.253 nan 8.370 nan 0.000 0.505 1532 I N 1.331 121.985 120.570 0.140 0.000 2.406 1532 I HA 0.254 4.781 4.170 0.594 0.000 0.290 1532 I C -0.440 175.714 176.117 0.060 0.000 0.999 1532 I CA -0.681 60.672 61.300 0.089 0.000 1.124 1532 I CB 2.022 39.977 38.000 -0.076 0.000 1.289 1532 I HN -0.388 nan 8.210 nan 0.000 0.441 1533 L N 6.762 128.041 121.223 0.093 0.000 2.287 1533 L HA 0.368 5.065 4.340 0.594 0.000 0.287 1533 L C -0.252 176.610 176.870 -0.012 0.000 1.022 1533 L CA -0.668 54.194 54.840 0.037 0.000 0.814 1533 L CB 1.586 43.634 42.059 -0.019 0.000 1.217 1533 L HN 0.467 nan 8.230 nan 0.000 0.420 1534 L N 5.792 127.015 121.223 -0.000 0.000 2.536 1534 L HA 0.302 4.999 4.340 0.594 0.000 0.242 1534 L C -0.304 176.609 176.870 0.071 0.000 1.280 1534 L CA -0.169 54.662 54.840 -0.015 0.000 1.221 1534 L CB -0.444 41.569 42.059 -0.075 0.000 1.449 1534 L HN 0.745 nan 8.230 nan 0.000 0.405 1535 C N -0.121 119.144 119.300 -0.059 0.000 2.397 1535 C HA 0.825 5.642 4.460 0.594 0.000 0.325 1535 C C -0.590 174.336 174.990 -0.107 0.000 1.201 1535 C CA -0.989 57.931 59.018 -0.163 0.000 1.377 1535 C CB 0.724 28.084 27.740 -0.634 0.000 2.038 1535 C HN 0.657 nan 8.230 nan 0.000 0.457 1536 D N 4.300 124.660 120.400 -0.067 0.000 2.686 1536 D HA 0.648 5.645 4.640 0.594 0.000 0.249 1536 D C -2.127 174.108 176.300 -0.108 0.000 1.260 1536 D CA -0.546 53.416 54.000 -0.063 0.000 0.910 1536 D CB 2.107 42.886 40.800 -0.035 0.000 1.323 1536 D HN 0.546 nan 8.370 nan 0.000 0.561 1537 P HA 0.318 nan 4.420 nan 0.000 0.275 1537 P C 0.217 177.479 177.300 -0.064 0.000 1.266 1537 P CA -0.503 62.489 63.100 -0.179 0.000 0.793 1537 P CB 0.892 32.201 31.700 -0.651 0.000 1.074 1538 I N 1.307 121.965 120.570 0.146 0.000 2.775 1538 I HA 0.008 4.535 4.170 0.594 0.000 0.290 1538 I C -1.856 174.357 176.117 0.160 0.000 1.203 1538 I CA -1.348 59.974 61.300 0.036 0.000 1.433 1538 I CB -0.317 37.653 38.000 -0.049 0.000 1.354 1538 I HN 0.221 nan 8.210 nan 0.000 0.579 1539 P HA 0.153 nan 4.420 nan 0.000 0.274 1539 P C -0.445 176.956 177.300 0.169 0.000 1.231 1539 P CA -0.441 62.737 63.100 0.129 0.000 0.790 1539 P CB 0.452 32.165 31.700 0.021 0.000 0.951 1540 L N 2.444 123.753 121.223 0.143 0.000 2.529 1540 L HA -0.086 4.611 4.340 0.594 0.000 0.287 1540 L C 0.900 177.773 176.870 0.005 0.000 1.241 1540 L CA 0.840 55.671 54.840 -0.016 0.000 0.857 1540 L CB -0.395 41.625 42.059 -0.064 0.000 1.113 1540 L HN 0.588 nan 8.230 nan 0.000 0.504 1541 D N -0.632 119.753 120.400 -0.024 0.000 2.946 1541 D HA -0.146 4.850 4.640 0.594 0.000 0.202 1541 D C 0.220 176.506 176.300 -0.023 0.000 1.068 1541 D CA 1.214 55.201 54.000 -0.022 0.000 1.011 1541 D CB -1.065 39.728 40.800 -0.011 0.000 1.105 1541 D HN 0.663 nan 8.370 nan 0.000 0.425 1542 T N 1.270 115.808 114.554 -0.027 0.000 2.884 1542 T HA 0.207 4.913 4.350 0.594 0.000 0.298 1542 T C 0.441 175.096 174.700 -0.074 0.000 0.998 1542 T CA -0.190 61.879 62.100 -0.053 0.000 1.124 1542 T CB 2.122 70.946 68.868 -0.074 0.000 0.931 1542 T HN 0.066 nan 8.240 nan 0.000 0.531 1543 E N 2.544 122.696 120.200 -0.079 0.000 2.289 1543 E HA 0.420 5.126 4.350 0.594 0.000 0.278 1543 E C -0.268 176.263 176.600 -0.115 0.000 1.032 1543 E CA -0.643 55.706 56.400 -0.086 0.000 0.854 1543 E CB 0.652 30.311 29.700 -0.068 0.000 1.046 1543 E HN 0.505 nan 8.360 nan 0.000 0.409 1544 V N 0.938 120.774 119.914 -0.129 0.000 3.164 1544 V HA 0.640 5.117 4.120 0.594 0.000 0.313 1544 V C -0.413 175.612 176.094 -0.116 0.000 1.188 1544 V CA -0.796 61.408 62.300 -0.159 0.000 1.058 1544 V CB 1.936 33.617 31.823 -0.238 0.000 1.110 1544 V HN 0.591 nan 8.190 nan 0.000 0.453 1545 T N 1.939 116.432 114.554 -0.101 0.000 2.770 1545 T HA 0.798 5.505 4.350 0.594 0.000 0.283 1545 T C -0.116 174.508 174.700 -0.127 0.000 0.988 1545 T CA 0.204 62.292 62.100 -0.020 0.000 0.957 1545 T CB 1.046 70.000 68.868 0.142 0.000 0.930 1545 T HN 1.319 nan 8.240 nan 0.000 0.443 1546 A N 4.051 126.767 122.820 -0.174 0.000 2.305 1546 A HA 0.775 5.451 4.320 0.594 0.000 0.322 1546 A C -0.342 177.175 177.584 -0.112 0.000 1.187 1546 A CA -0.723 51.074 52.037 -0.400 0.000 0.825 1546 A CB 0.429 18.908 19.000 -0.868 0.000 1.164 1546 A HN 0.858 nan 8.150 nan 0.000 0.498 1547 L N 2.969 124.165 121.223 -0.045 0.000 2.272 1547 L HA 0.383 5.079 4.340 0.594 0.000 0.289 1547 L C 0.929 177.961 176.870 0.271 0.000 1.032 1547 L CA -0.474 54.445 54.840 0.131 0.000 0.810 1547 L CB 1.461 43.567 42.059 0.078 0.000 1.205 1547 L HN 0.897 nan 8.230 nan 0.000 0.422 1548 S N 1.300 117.168 115.700 0.281 0.000 2.624 1548 S HA 0.158 4.985 4.470 0.594 0.000 0.263 1548 S C 0.717 175.447 174.600 0.216 0.000 1.287 1548 S CA -0.501 57.866 58.200 0.280 0.000 0.990 1548 S CB 1.532 64.894 63.200 0.269 0.000 0.950 1548 S HN 0.626 nan 8.310 nan 0.000 0.561 1549 E N 0.367 120.674 120.200 0.177 0.000 2.347 1549 E HA 0.005 4.712 4.350 0.594 0.000 0.196 1549 E C 0.163 176.842 176.600 0.131 0.000 1.008 1549 E CA 0.920 57.400 56.400 0.134 0.000 0.852 1549 E CB -0.121 29.639 29.700 0.100 0.000 0.783 1549 E HN 0.791 nan 8.360 nan 0.000 0.505 1550 D N -0.380 120.134 120.400 0.190 0.000 2.615 1550 D HA 0.049 5.046 4.640 0.594 0.000 0.236 1550 D C -0.585 175.790 176.300 0.125 0.000 1.233 1550 D CA -0.256 53.860 54.000 0.194 0.000 0.829 1550 D CB -0.432 40.533 40.800 0.275 0.000 1.024 1550 D HN 0.023 nan 8.370 nan 0.000 0.490 1551 E N -0.820 119.430 120.200 0.083 0.000 2.637 1551 E HA -0.250 4.457 4.350 0.594 0.000 0.265 1551 E C -0.833 175.718 176.600 -0.081 0.000 1.073 1551 E CA 0.463 56.856 56.400 -0.011 0.000 0.778 1551 E CB -1.757 27.892 29.700 -0.085 0.000 1.362 1551 E HN 0.502 nan 8.360 nan 0.000 0.413 1552 Y N -0.003 120.379 120.300 0.136 0.000 2.453 1552 Y HA 0.606 5.512 4.550 0.594 0.000 0.326 1552 Y C 0.451 176.493 175.900 0.237 0.000 1.186 1552 Y CA -0.847 57.330 58.100 0.128 0.000 1.200 1552 Y CB 0.826 39.305 38.460 0.033 0.000 1.247 1552 Y HN 0.079 nan 8.280 nan 0.000 0.482 1553 F N -1.019 119.021 119.950 0.149 0.000 2.626 1553 F HA 0.888 5.752 4.527 0.562 0.000 0.311 1553 F C -0.913 174.927 175.800 0.067 0.000 1.088 1553 F CA -1.341 56.699 58.000 0.068 0.000 0.949 1553 F CB 1.650 40.647 39.000 -0.004 0.000 1.322 1553 F HN 0.367 nan 8.300 nan 0.000 0.461 1554 S N 0.787 116.556 115.700 0.115 0.000 2.565 1554 S HA 0.872 5.699 4.470 0.594 0.000 0.269 1554 S C -1.095 173.526 174.600 0.033 0.000 1.153 1554 S CA -0.596 57.609 58.200 0.008 0.000 0.835 1554 S CB 1.077 64.273 63.200 -0.006 0.000 1.122 1554 S HN 1.534 nan 8.310 nan 0.000 0.462 1555 A N 0.440 123.265 122.820 0.007 0.000 2.371 1555 A HA 0.892 5.569 4.320 0.594 0.000 0.257 1555 A C 0.658 178.216 177.584 -0.042 0.000 1.089 1555 A CA 0.083 52.112 52.037 -0.013 0.000 0.794 1555 A CB 0.019 19.012 19.000 -0.012 0.000 1.029 1555 A HN 1.884 nan 8.150 nan 0.000 0.488 1556 G N -1.064 107.694 108.800 -0.069 0.000 2.645 1556 G HA2 0.549 4.866 3.960 0.594 0.000 0.292 1556 G HA3 0.549 4.866 3.960 0.594 0.000 0.292 1556 G C -1.711 173.140 174.900 -0.080 0.000 1.415 1556 G CA -0.391 44.666 45.100 -0.071 0.000 0.785 1556 G HN 1.008 nan 8.290 nan 0.000 0.483 1557 V N 0.341 120.214 119.914 -0.069 0.000 2.495 1557 V HA 0.429 4.906 4.120 0.594 0.000 0.298 1557 V C 0.200 176.254 176.094 -0.067 0.000 1.031 1557 V CA -0.728 61.532 62.300 -0.067 0.000 0.871 1557 V CB 1.657 33.448 31.823 -0.053 0.000 0.988 1557 V HN 0.613 nan 8.190 nan 0.000 0.432 1558 V N 6.173 126.050 119.914 -0.060 0.000 2.485 1558 V HA 0.174 4.651 4.120 0.594 0.000 0.287 1558 V C 1.037 177.089 176.094 -0.070 0.000 1.022 1558 V CA 0.122 62.404 62.300 -0.030 0.000 1.067 1558 V CB 0.697 32.543 31.823 0.038 0.000 0.967 1558 V HN 0.835 nan 8.190 nan 0.000 0.479 1559 K N 3.177 123.515 120.400 -0.102 0.000 2.402 1559 K HA 0.355 5.032 4.320 0.594 0.000 0.203 1559 K C 0.517 177.014 176.600 -0.172 0.000 1.077 1559 K CA 0.416 56.625 56.287 -0.131 0.000 1.051 1559 K CB 1.631 34.057 32.500 -0.123 0.000 0.907 1559 K HN 0.803 nan 8.250 nan 0.000 0.554 1560 G N 0.476 109.155 108.800 -0.202 0.000 2.673 1560 G HA2 0.476 4.792 3.960 0.594 0.000 0.292 1560 G HA3 0.476 4.792 3.960 0.594 0.000 0.292 1560 G C -1.692 173.154 174.900 -0.090 0.000 1.450 1560 G CA -0.580 44.417 45.100 -0.171 0.000 0.837 1560 G HN 0.033 nan 8.290 nan 0.000 0.505 1561 H N 0.180 119.339 119.070 0.148 0.000 2.637 1561 H HA 0.698 5.609 4.556 0.592 0.000 0.363 1561 H C -0.619 174.830 175.328 0.203 0.000 1.131 1561 H CA -0.642 55.474 56.048 0.112 0.000 1.183 1561 H CB 2.741 32.493 29.762 -0.016 0.000 1.637 1561 H HN 0.601 nan 8.280 nan 0.000 0.531 1562 R N 2.039 122.741 120.500 0.336 0.000 2.510 1562 R HA 0.199 4.895 4.340 0.594 0.000 0.287 1562 R C -1.167 175.223 176.300 0.150 0.000 1.084 1562 R CA -0.824 55.395 56.100 0.198 0.000 0.934 1562 R CB 1.319 31.663 30.300 0.073 0.000 1.201 1562 R HN 0.360 nan 8.270 nan 0.000 0.431 1563 K N 2.607 123.056 120.400 0.082 0.000 2.234 1563 K HA 0.245 4.922 4.320 0.594 0.000 0.282 1563 K C -0.602 176.042 176.600 0.072 0.000 1.039 1563 K CA -0.276 56.047 56.287 0.059 0.000 0.928 1563 K CB 1.580 34.091 32.500 0.019 0.000 1.039 1563 K HN 0.601 nan 8.250 nan 0.000 0.470 1564 E N -0.002 120.274 120.200 0.126 0.000 2.352 1564 E HA 0.223 4.929 4.350 0.594 0.000 0.280 1564 E C -0.926 175.741 176.600 0.111 0.000 0.930 1564 E CA -0.378 56.079 56.400 0.094 0.000 0.765 1564 E CB 1.071 30.794 29.700 0.037 0.000 1.219 1564 E HN 0.458 nan 8.360 nan 0.000 0.434 1565 S N 2.680 118.410 115.700 0.050 0.000 3.405 1565 S HA -0.200 4.626 4.470 0.594 0.000 0.378 1565 S C 1.136 175.756 174.600 0.035 0.000 1.012 1565 S CA 1.429 59.653 58.200 0.040 0.000 1.144 1565 S CB -1.890 61.338 63.200 0.046 0.000 0.903 1565 S HN 1.527 nan 8.310 nan 0.000 0.470 1566 G N -0.400 108.414 108.800 0.024 0.000 2.162 1566 G HA2 -0.279 4.037 3.960 0.594 0.000 0.260 1566 G HA3 -0.279 4.037 3.960 0.594 0.000 0.260 1566 G C -0.342 174.547 174.900 -0.018 0.000 0.976 1566 G CA 0.489 45.592 45.100 0.004 0.000 0.655 1566 G HN 0.677 nan 8.290 nan 0.000 0.533 1567 E N -0.532 119.657 120.200 -0.018 0.000 2.212 1567 E HA 0.582 5.289 4.350 0.594 0.000 0.268 1567 E C -0.621 175.837 176.600 -0.237 0.000 0.902 1567 E CA -1.085 55.234 56.400 -0.135 0.000 0.779 1567 E CB 2.462 32.069 29.700 -0.155 0.000 1.172 1567 E HN 0.208 nan 8.360 nan 0.000 0.409 1568 L N 2.874 123.895 121.223 -0.336 0.000 2.292 1568 L HA 0.326 5.023 4.340 0.594 0.000 0.284 1568 L C -1.546 174.998 176.870 -0.543 0.000 1.065 1568 L CA -0.133 54.515 54.840 -0.319 0.000 0.806 1568 L CB 0.155 42.048 42.059 -0.277 0.000 1.175 1568 L HN 0.381 nan 8.230 nan 0.000 0.431 1569 Y N 3.850 124.143 120.300 -0.013 0.000 2.446 1569 Y HA 0.516 5.423 4.550 0.594 0.000 0.345 1569 Y C -1.008 175.038 175.900 0.244 0.000 0.984 1569 Y CA -0.375 57.832 58.100 0.178 0.000 1.058 1569 Y CB 1.549 40.112 38.460 0.171 0.000 1.220 1569 Y HN 0.435 nan 8.280 nan 0.000 0.455 1570 Y N 0.515 121.169 120.300 0.589 0.000 2.360 1570 Y HA 0.412 5.325 4.550 0.604 0.000 0.337 1570 Y C 0.239 176.301 175.900 0.270 0.000 1.039 1570 Y CA -0.646 57.703 58.100 0.415 0.000 1.109 1570 Y CB 2.083 40.705 38.460 0.270 0.000 1.201 1570 Y HN 0.482 nan 8.280 nan 0.000 0.458 1571 S N 4.601 120.268 115.700 -0.055 0.000 2.438 1571 S HA 0.631 5.458 4.470 0.594 0.000 0.293 1571 S C -0.832 173.657 174.600 -0.186 0.000 1.141 1571 S CA -0.394 57.434 58.200 -0.619 0.000 1.080 1571 S CB -0.265 62.224 63.200 -1.185 0.000 0.978 1571 S HN 0.562 nan 8.310 nan 0.000 0.479 1572 I N 3.914 124.445 120.570 -0.065 0.000 2.436 1572 I HA 0.375 4.901 4.170 0.594 0.000 0.289 1572 I C -0.058 176.046 176.117 -0.021 0.000 1.010 1572 I CA -0.541 60.754 61.300 -0.007 0.000 1.098 1572 I CB 1.995 40.002 38.000 0.012 0.000 1.266 1572 I HN 0.612 nan 8.210 nan 0.000 0.434 1573 E N 7.099 127.268 120.200 -0.051 0.000 2.197 1573 E HA 0.343 5.050 4.350 0.594 0.000 0.281 1573 E C -0.944 175.640 176.600 -0.027 0.000 0.995 1573 E CA -0.667 55.705 56.400 -0.046 0.000 0.808 1573 E CB 1.284 30.949 29.700 -0.058 0.000 1.093 1573 E HN 0.403 nan 8.360 nan 0.000 0.394 1574 K N 4.020 124.412 120.400 -0.013 0.000 2.541 1574 K HA 0.134 4.811 4.320 0.594 0.000 0.250 1574 K C -0.870 175.722 176.600 -0.013 0.000 0.950 1574 K CA -0.365 55.916 56.287 -0.011 0.000 0.805 1574 K CB 0.962 33.466 32.500 0.005 0.000 1.166 1574 K HN 0.656 nan 8.250 nan 0.000 0.430 1575 E N 2.373 122.562 120.200 -0.018 0.000 2.360 1575 E HA -0.281 4.425 4.350 0.594 0.000 0.238 1575 E C 0.451 177.040 176.600 -0.018 0.000 1.186 1575 E CA 0.861 57.250 56.400 -0.018 0.000 0.719 1575 E CB -1.335 28.355 29.700 -0.017 0.000 1.236 1575 E HN 1.161 nan 8.360 nan 0.000 0.386 1576 G N -0.070 108.717 108.800 -0.022 0.000 2.176 1576 G HA2 -0.385 3.932 3.960 0.594 0.000 0.253 1576 G HA3 -0.385 3.932 3.960 0.594 0.000 0.253 1576 G C 0.074 174.959 174.900 -0.026 0.000 0.979 1576 G CA 0.624 45.710 45.100 -0.023 0.000 0.641 1576 G HN 0.400 nan 8.290 nan 0.000 0.530 1577 Q N 0.175 119.961 119.800 -0.024 0.000 2.309 1577 Q HA 0.739 5.435 4.340 0.594 0.000 0.264 1577 Q C 0.171 176.148 176.000 -0.038 0.000 1.008 1577 Q CA -0.858 54.930 55.803 -0.026 0.000 0.853 1577 Q CB 0.852 29.581 28.738 -0.015 0.000 1.314 1577 Q HN 0.424 nan 8.270 nan 0.000 0.448 1578 R N 2.581 123.042 120.500 -0.065 0.000 2.532 1578 R HA 0.518 5.215 4.340 0.594 0.000 0.295 1578 R C -0.922 175.297 176.300 -0.135 0.000 0.968 1578 R CA -0.770 55.258 56.100 -0.121 0.000 0.916 1578 R CB 1.696 31.876 30.300 -0.200 0.000 1.124 1578 R HN 0.485 nan 8.270 nan 0.000 0.463 1579 K N 1.998 122.320 120.400 -0.130 0.000 2.469 1579 K HA 0.316 4.993 4.320 0.594 0.000 0.254 1579 K C -1.415 175.061 176.600 -0.206 0.000 0.939 1579 K CA -0.706 55.499 56.287 -0.137 0.000 0.812 1579 K CB 1.430 33.894 32.500 -0.061 0.000 1.301 1579 K HN 0.388 nan 8.250 nan 0.000 0.433 1580 W N 2.244 123.488 121.300 -0.093 0.000 2.316 1580 W HA 0.364 5.381 4.660 0.595 0.000 0.321 1580 W C -0.657 175.756 176.519 -0.177 0.000 1.203 1580 W CA -0.048 57.294 57.345 -0.004 0.000 1.214 1580 W CB 0.682 30.129 29.460 -0.021 0.000 1.169 1580 W HN 0.370 nan 8.180 nan 0.000 0.561 1581 Y N 1.400 122.001 120.300 0.503 0.000 2.457 1581 Y HA 0.296 5.209 4.550 0.604 0.000 0.343 1581 Y C 0.241 176.423 175.900 0.471 0.000 0.994 1581 Y CA -1.679 56.657 58.100 0.394 0.000 1.031 1581 Y CB 1.585 40.202 38.460 0.262 0.000 1.246 1581 Y HN 0.207 nan 8.280 nan 0.000 0.449 1582 K N 1.678 122.370 120.400 0.487 0.000 2.276 1582 K HA 0.136 4.813 4.320 0.594 0.000 0.259 1582 K C 1.235 177.995 176.600 0.268 0.000 1.001 1582 K CA -0.506 55.934 56.287 0.256 0.000 0.927 1582 K CB 0.812 33.414 32.500 0.170 0.000 0.969 1582 K HN 0.731 nan 8.250 nan 0.000 0.490 1583 R N 1.257 121.839 120.500 0.137 0.000 2.117 1583 R HA -0.169 4.528 4.340 0.594 0.000 0.243 1583 R C 1.578 177.987 176.300 0.182 0.000 1.143 1583 R CA 1.597 57.840 56.100 0.237 0.000 0.968 1583 R CB 0.039 30.399 30.300 0.100 0.000 0.863 1583 R HN 0.567 nan 8.270 nan 0.000 0.444 1584 M N -0.350 119.328 119.600 0.130 0.000 2.630 1584 M HA -0.021 4.816 4.480 0.594 0.000 0.254 1584 M C 1.461 177.827 176.300 0.110 0.000 1.092 1584 M CA 0.772 56.139 55.300 0.112 0.000 1.087 1584 M CB -0.012 32.641 32.600 0.088 0.000 1.453 1584 M HN 0.245 nan 8.290 nan 0.000 0.509 1585 A N -0.245 122.662 122.820 0.145 0.000 2.430 1585 A HA 0.374 5.050 4.320 0.594 0.000 0.243 1585 A C 0.412 177.999 177.584 0.006 0.000 1.254 1585 A CA -0.111 52.010 52.037 0.140 0.000 0.914 1585 A CB 0.340 19.535 19.000 0.326 0.000 0.998 1585 A HN 0.137 nan 8.150 nan 0.000 0.515 1586 V N 2.141 122.026 119.914 -0.048 0.000 2.483 1586 V HA 0.537 5.014 4.120 0.594 0.000 0.297 1586 V C -0.276 175.702 176.094 -0.194 0.000 1.027 1586 V CA -0.495 61.674 62.300 -0.219 0.000 0.855 1586 V CB 1.207 32.757 31.823 -0.456 0.000 0.995 1586 V HN 0.477 nan 8.190 nan 0.000 0.424 1587 I N 2.450 122.897 120.570 -0.205 0.000 3.239 1587 I HA 0.754 5.280 4.170 0.594 0.000 0.314 1587 I C -1.456 174.562 176.117 -0.164 0.000 1.126 1587 I CA -1.262 59.901 61.300 -0.229 0.000 0.973 1587 I CB 2.593 40.349 38.000 -0.407 0.000 1.252 1587 I HN 0.351 nan 8.210 nan 0.000 0.463 1588 L N 2.294 123.439 121.223 -0.129 0.000 2.362 1588 L HA 0.463 5.159 4.340 0.594 0.000 0.275 1588 L C 0.441 177.207 176.870 -0.173 0.000 0.998 1588 L CA -0.696 54.060 54.840 -0.140 0.000 0.820 1588 L CB 1.965 43.880 42.059 -0.240 0.000 1.270 1588 L HN 0.912 nan 8.230 nan 0.000 0.415 1589 S N 1.815 117.298 115.700 -0.361 0.000 2.606 1589 S HA 0.081 4.908 4.470 0.594 0.000 0.257 1589 S C 0.958 175.333 174.600 -0.375 0.000 1.327 1589 S CA -0.440 57.239 58.200 -0.868 0.000 0.984 1589 S CB 0.824 63.686 63.200 -0.564 0.000 0.941 1589 S HN 0.594 nan 8.310 nan 0.000 0.576 1590 L N 0.863 121.882 121.223 -0.340 0.000 2.012 1590 L HA -0.055 4.642 4.340 0.594 0.000 0.210 1590 L C 2.656 179.524 176.870 -0.003 0.000 1.073 1590 L CA 2.488 57.330 54.840 0.003 0.000 0.748 1590 L CB -1.227 40.813 42.059 -0.032 0.000 0.891 1590 L HN 1.016 nan 8.230 nan 0.000 0.431 1591 E N -1.019 119.130 120.200 -0.084 0.000 2.038 1591 E HA -0.297 4.410 4.350 0.594 0.000 0.195 1591 E C 2.121 178.653 176.600 -0.113 0.000 1.000 1591 E CA 1.677 58.035 56.400 -0.072 0.000 0.803 1591 E CB -0.179 29.482 29.700 -0.066 0.000 0.750 1591 E HN 0.692 nan 8.360 nan 0.000 0.448 1592 Q N -0.455 119.251 119.800 -0.158 0.000 2.084 1592 Q HA -0.111 4.586 4.340 0.594 0.000 0.202 1592 Q C 2.228 178.044 176.000 -0.307 0.000 0.978 1592 Q CA 1.367 57.054 55.803 -0.194 0.000 0.844 1592 Q CB -0.216 28.409 28.738 -0.188 0.000 0.898 1592 Q HN 0.426 nan 8.270 nan 0.000 0.426 1593 G N 0.718 109.224 108.800 -0.490 0.000 2.403 1593 G HA2 -0.228 4.088 3.960 0.594 0.000 0.216 1593 G HA3 -0.228 4.088 3.960 0.594 0.000 0.216 1593 G C 1.230 175.752 174.900 -0.631 0.000 1.154 1593 G CA 0.514 44.988 45.100 -1.044 0.000 0.784 1593 G HN 0.211 nan 8.290 nan 0.000 0.538 1594 N N 0.720 119.271 118.700 -0.250 0.000 2.205 1594 N HA -0.065 5.032 4.740 0.594 0.000 0.186 1594 N C 2.179 177.641 175.510 -0.080 0.000 1.015 1594 N CA 0.488 53.501 53.050 -0.062 0.000 0.862 1594 N CB -0.268 38.231 38.487 0.020 0.000 0.986 1594 N HN 0.322 nan 8.380 nan 0.000 0.429 1595 R N 0.024 120.457 120.500 -0.111 0.000 2.237 1595 R HA 0.054 4.751 4.340 0.594 0.000 0.219 1595 R C 1.174 177.447 176.300 -0.045 0.000 1.080 1595 R CA 0.566 56.623 56.100 -0.071 0.000 0.995 1595 R CB -0.026 30.227 30.300 -0.078 0.000 0.875 1595 R HN 0.272 nan 8.270 nan 0.000 0.462 1596 L N -0.845 120.331 121.223 -0.079 0.000 2.693 1596 L HA 0.161 4.858 4.340 0.594 0.000 0.235 1596 L C 2.005 178.929 176.870 0.089 0.000 1.127 1596 L CA -0.054 54.811 54.840 0.042 0.000 0.914 1596 L CB 0.032 42.048 42.059 -0.070 0.000 1.193 1596 L HN 0.012 nan 8.230 nan 0.000 0.502 1597 R N 0.774 121.280 120.500 0.010 0.000 2.080 1597 R HA -0.228 4.469 4.340 0.594 0.000 0.236 1597 R C 2.046 178.357 176.300 0.018 0.000 1.137 1597 R CA 1.950 58.068 56.100 0.030 0.000 0.943 1597 R CB -0.135 30.184 30.300 0.031 0.000 0.846 1597 R HN 0.302 nan 8.270 nan 0.000 0.431 1598 E N 0.322 120.522 120.200 -0.001 0.000 2.118 1598 E HA -0.238 4.469 4.350 0.594 0.000 0.195 1598 E C 1.957 178.511 176.600 -0.076 0.000 0.992 1598 E CA 1.335 57.719 56.400 -0.026 0.000 0.804 1598 E CB 0.196 29.881 29.700 -0.025 0.000 0.741 1598 E HN 0.337 nan 8.360 nan 0.000 0.458 1599 Q N -1.660 118.065 119.800 -0.124 0.000 2.297 1599 Q HA -0.029 4.668 4.340 0.594 0.000 0.203 1599 Q C 0.756 176.454 176.000 -0.504 0.000 0.931 1599 Q CA 0.686 56.275 55.803 -0.356 0.000 0.885 1599 Q CB 0.474 28.894 28.738 -0.529 0.000 0.991 1599 Q HN 0.402 nan 8.270 nan 0.000 0.498 1600 Y N -1.461 118.813 120.300 -0.044 0.000 2.453 1600 Y HA 0.291 5.199 4.550 0.595 0.000 0.247 1600 Y C 0.993 176.848 175.900 -0.075 0.000 1.124 1600 Y CA -0.389 57.676 58.100 -0.057 0.000 1.243 1600 Y CB 0.847 39.270 38.460 -0.062 0.000 1.213 1600 Y HN -0.042 nan 8.280 nan 0.000 0.523 1601 G N 0.543 109.375 108.800 0.052 0.000 2.527 1601 G HA2 0.316 4.633 3.960 0.594 0.000 0.248 1601 G HA3 0.316 4.633 3.960 0.594 0.000 0.248 1601 G C 0.312 175.180 174.900 -0.054 0.000 1.231 1601 G CA -0.380 44.730 45.100 0.018 0.000 0.838 1601 G HN 0.299 nan 8.290 nan 0.000 0.570 1602 L N 2.002 123.166 121.223 -0.099 0.000 2.728 1602 L HA 0.223 4.919 4.340 0.594 0.000 0.235 1602 L C 1.699 178.554 176.870 -0.025 0.000 1.197 1602 L CA -0.374 54.357 54.840 -0.182 0.000 0.992 1602 L CB -0.388 41.418 42.059 -0.423 0.000 1.263 1602 L HN 0.611 nan 8.230 nan 0.000 0.484 1603 G N 0.000 108.810 108.800 0.016 0.000 5.446 1603 G HA2 0.000 4.317 3.960 0.594 0.000 0.244 1603 G HA3 0.000 4.317 3.960 0.594 0.000 0.244 1603 G CA 0.000 45.131 45.100 0.052 0.000 0.502 1603 G HN 0.000 nan 8.290 nan 0.000 0.925