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_D 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 0.000 174.354 174.600 -0.410 0.000 1.055 1485 S CA 0.000 57.946 58.200 -0.424 0.000 1.107 1485 S CB 0.000 62.978 63.200 -0.370 0.000 0.593 1486 F N 0.547 120.519 119.950 0.038 0.000 2.377 1486 F HA 0.654 5.181 4.527 0.000 0.000 0.335 1486 F C 1.070 176.897 175.800 0.045 0.000 1.099 1486 F CA -1.376 56.668 58.000 0.074 0.000 1.072 1486 F CB 0.255 39.291 39.000 0.060 0.000 1.417 1486 F HN 0.136 nan 8.300 nan 0.000 0.495 1487 V N 1.091 121.188 119.914 0.305 0.000 2.720 1487 V HA 0.243 4.363 4.120 0.000 0.000 0.307 1487 V C 0.988 177.144 176.094 0.102 0.000 1.071 1487 V CA 1.433 63.830 62.300 0.163 0.000 1.199 1487 V CB -0.079 31.822 31.823 0.131 0.000 0.900 1487 V HN 1.039 nan 8.190 nan 0.000 0.494 1488 G N 3.470 112.303 108.800 0.055 0.000 2.241 1488 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 1488 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 1488 G C -0.165 174.744 174.900 0.016 0.000 0.998 1488 G CA -0.107 45.011 45.100 0.029 0.000 0.621 1488 G HN 0.553 nan 8.290 nan 0.000 0.519 1489 L N 1.172 122.407 121.223 0.020 0.000 2.416 1489 L HA 0.596 4.936 4.340 0.000 0.000 0.272 1489 L C 1.115 177.972 176.870 -0.022 0.000 1.161 1489 L CA -0.238 54.605 54.840 0.004 0.000 0.845 1489 L CB 0.694 42.755 42.059 0.004 0.000 1.119 1489 L HN 0.271 nan 8.230 nan 0.000 0.464 1490 R N 1.821 122.313 120.500 -0.014 0.000 2.491 1490 R HA 0.538 4.879 4.340 0.000 0.000 0.283 1490 R C -0.680 175.611 176.300 -0.016 0.000 1.072 1490 R CA 0.014 56.105 56.100 -0.016 0.000 1.048 1490 R CB 0.562 30.860 30.300 -0.002 0.000 0.983 1490 R HN 0.529 nan 8.270 nan 0.000 0.450 1491 V N -0.111 119.792 119.914 -0.018 0.000 3.181 1491 V HA 0.731 4.852 4.120 0.000 0.000 0.307 1491 V C -1.208 174.923 176.094 0.060 0.000 1.310 1491 V CA -0.948 61.352 62.300 0.001 0.000 1.067 1491 V CB 2.466 34.270 31.823 -0.031 0.000 1.081 1491 V HN 0.293 nan 8.190 nan 0.000 0.453 1492 V N 1.058 121.038 119.914 0.111 0.000 2.447 1492 V HA 0.931 5.051 4.120 0.000 0.000 0.292 1492 V C 0.189 176.503 176.094 0.367 0.000 1.021 1492 V CA 0.360 62.791 62.300 0.219 0.000 0.850 1492 V CB 0.778 32.675 31.823 0.123 0.000 1.005 1492 V HN 1.561 nan 8.190 nan 0.000 0.426 1493 A N 4.781 127.899 122.820 0.498 0.000 2.498 1493 A HA 0.959 5.279 4.320 0.000 0.000 0.298 1493 A C -0.806 177.014 177.584 0.392 0.000 1.075 1493 A CA -0.974 51.364 52.037 0.502 0.000 0.714 1493 A CB 2.027 21.266 19.000 0.399 0.000 1.299 1493 A HN 0.903 nan 8.150 nan 0.000 0.407 1494 K N 0.879 121.195 120.400 -0.140 0.000 2.213 1494 K HA 0.473 4.793 4.320 0.000 0.000 0.270 1494 K C 0.030 176.570 176.600 -0.101 0.000 1.002 1494 K CA -0.429 55.611 56.287 -0.411 0.000 0.868 1494 K CB 0.865 32.709 32.500 -1.093 0.000 1.093 1494 K HN 0.881 nan 8.250 nan 0.000 0.454 1495 W N 1.912 123.205 121.300 -0.012 0.000 3.132 1495 W HA 0.227 4.887 4.660 0.000 0.000 0.364 1495 W C -0.929 175.600 176.519 0.017 0.000 1.129 1495 W CA -0.700 56.669 57.345 0.040 0.000 1.815 1495 W CB -0.486 29.000 29.460 0.044 0.000 1.099 1495 W HN 0.528 nan 8.180 nan 0.000 0.605 1496 S N 0.808 116.323 115.700 -0.309 0.000 2.536 1496 S HA 0.467 4.938 4.470 0.000 0.000 0.287 1496 S C -0.044 174.435 174.600 -0.203 0.000 1.101 1496 S CA -0.575 57.498 58.200 -0.212 0.000 0.950 1496 S CB 1.800 64.709 63.200 -0.485 0.000 1.056 1496 S HN 0.170 nan 8.310 nan 0.000 0.481 1497 S N 1.771 117.412 115.700 -0.098 0.000 2.558 1497 S HA 0.152 4.623 4.470 0.000 0.000 0.293 1497 S C 0.578 175.092 174.600 -0.144 0.000 1.292 1497 S CA 0.169 58.312 58.200 -0.096 0.000 1.063 1497 S CB -0.701 62.471 63.200 -0.047 0.000 0.831 1497 S HN 2.094 nan 8.310 nan 0.000 0.499 1498 N N -0.256 118.351 118.700 -0.156 0.000 2.716 1498 N HA -0.126 4.614 4.740 0.000 0.000 0.250 1498 N C -0.074 175.293 175.510 -0.239 0.000 1.033 1498 N CA 1.165 54.109 53.050 -0.177 0.000 0.727 1498 N CB -1.741 36.673 38.487 -0.121 0.000 0.950 1498 N HN 1.042 nan 8.380 nan 0.000 0.541 1499 G N -2.389 106.216 108.800 -0.325 0.000 2.601 1499 G HA2 0.618 4.579 3.960 0.000 0.000 0.317 1499 G HA3 0.618 4.579 3.960 0.000 0.000 0.317 1499 G C -0.734 173.934 174.900 -0.387 0.000 1.246 1499 G CA -0.920 43.971 45.100 -0.349 0.000 1.012 1499 G HN 0.176 nan 8.290 nan 0.000 0.494 1500 Y N -1.263 118.783 120.300 -0.423 0.000 2.340 1500 Y HA 0.507 5.057 4.550 0.000 0.000 0.327 1500 Y C 0.054 175.558 175.900 -0.660 0.000 1.321 1500 Y CA -0.118 57.684 58.100 -0.497 0.000 1.433 1500 Y CB 0.809 38.863 38.460 -0.677 0.000 1.373 1500 Y HN 0.239 nan 8.280 nan 0.000 0.538 1501 F N 0.821 120.592 119.950 -0.298 0.000 2.411 1501 F HA 0.347 4.874 4.527 0.000 0.000 0.355 1501 F C -0.791 174.868 175.800 -0.235 0.000 1.117 1501 F CA -0.811 57.099 58.000 -0.149 0.000 1.139 1501 F CB 0.096 39.065 39.000 -0.051 0.000 1.120 1501 F HN 0.236 nan 8.300 nan 0.000 0.493 1502 Y N 0.382 120.912 120.300 0.383 0.000 2.487 1502 Y HA 0.357 4.907 4.550 0.000 0.000 0.337 1502 Y C 0.400 176.573 175.900 0.455 0.000 1.076 1502 Y CA -1.186 57.146 58.100 0.385 0.000 1.115 1502 Y CB 1.715 40.410 38.460 0.392 0.000 1.235 1502 Y HN 0.469 nan 8.280 nan 0.000 0.468 1503 S N 1.024 117.014 115.700 0.482 0.000 2.525 1503 S HA 0.551 5.022 4.470 0.000 0.000 0.285 1503 S C 0.113 174.892 174.600 0.297 0.000 1.283 1503 S CA 0.414 58.803 58.200 0.314 0.000 1.072 1503 S CB -0.460 62.884 63.200 0.239 0.000 0.867 1503 S HN 0.965 nan 8.310 nan 0.000 0.492 1504 G N 3.060 111.912 108.800 0.087 0.000 2.782 1504 G HA2 0.591 4.551 3.960 0.000 0.000 0.304 1504 G HA3 0.591 4.551 3.960 0.000 0.000 0.304 1504 G C -1.746 173.062 174.900 -0.153 0.000 1.315 1504 G CA -0.837 44.163 45.100 -0.168 0.000 0.791 1504 G HN 0.757 nan 8.290 nan 0.000 0.519 1505 K N 0.065 120.329 120.400 -0.228 0.000 2.513 1505 K HA 0.516 4.836 4.320 0.000 0.000 0.251 1505 K C -0.494 176.018 176.600 -0.147 0.000 0.939 1505 K CA -0.724 55.483 56.287 -0.133 0.000 0.793 1505 K CB 1.443 33.893 32.500 -0.083 0.000 1.241 1505 K HN 0.285 nan 8.250 nan 0.000 0.431 1506 I N 4.243 124.755 120.570 -0.097 0.000 2.581 1506 I HA -0.028 4.142 4.170 0.000 0.000 0.285 1506 I C 1.094 177.206 176.117 -0.009 0.000 1.129 1506 I CA 0.519 61.785 61.300 -0.057 0.000 1.397 1506 I CB 0.885 38.857 38.000 -0.047 0.000 1.399 1506 I HN 0.871 nan 8.210 nan 0.000 0.537 1507 T N 6.556 121.109 114.554 -0.003 0.000 3.044 1507 T HA 0.112 4.462 4.350 0.000 0.000 0.255 1507 T C 0.786 175.512 174.700 0.043 0.000 1.073 1507 T CA 0.579 62.682 62.100 0.005 0.000 1.125 1507 T CB 0.324 69.177 68.868 -0.026 0.000 0.908 1507 T HN 0.636 nan 8.240 nan 0.000 0.480 1508 R N 0.464 121.013 120.500 0.082 0.000 2.687 1508 R HA 0.186 4.527 4.340 0.000 0.000 0.265 1508 R C -2.354 174.020 176.300 0.124 0.000 1.048 1508 R CA -0.577 55.577 56.100 0.089 0.000 0.884 1508 R CB 1.166 31.490 30.300 0.039 0.000 1.258 1508 R HN 0.010 nan 8.270 nan 0.000 0.469 1509 D N 3.075 123.524 120.400 0.081 0.000 2.380 1509 D HA 0.163 4.803 4.640 0.000 0.000 0.230 1509 D C 0.537 176.763 176.300 -0.123 0.000 1.154 1509 D CA -0.062 53.898 54.000 -0.066 0.000 0.859 1509 D CB 1.725 42.517 40.800 -0.014 0.000 1.045 1509 D HN 0.315 nan 8.370 nan 0.000 0.495 1510 V N 3.082 122.888 119.914 -0.180 0.000 3.573 1510 V HA 0.193 4.313 4.120 0.000 0.000 0.270 1510 V C 1.317 177.330 176.094 -0.135 0.000 1.221 1510 V CA 0.668 62.899 62.300 -0.115 0.000 1.163 1510 V CB -0.995 30.785 31.823 -0.072 0.000 0.847 1510 V HN 0.878 nan 8.190 nan 0.000 0.468 1511 G N 0.088 108.758 108.800 -0.216 0.000 2.785 1511 G HA2 0.236 4.197 3.960 0.000 0.000 0.685 1511 G HA3 0.236 4.197 3.960 0.000 0.000 0.685 1511 G C 0.344 175.161 174.900 -0.139 0.000 1.480 1511 G CA -0.551 44.450 45.100 -0.165 0.000 0.915 1511 G HN 1.785 nan 8.290 nan 0.000 0.576 1512 A N -0.604 122.155 122.820 -0.101 0.000 3.009 1512 A HA 0.420 4.740 4.320 0.000 0.000 0.264 1512 A C 2.349 179.898 177.584 -0.059 0.000 1.408 1512 A CA 1.257 53.258 52.037 -0.060 0.000 0.789 1512 A CB -1.575 17.401 19.000 -0.040 0.000 1.040 1512 A HN 3.387 nan 8.150 nan 0.000 0.576 1513 G N -1.813 106.931 108.800 -0.093 0.000 2.166 1513 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 1513 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 1513 G C 0.078 174.969 174.900 -0.015 0.000 0.986 1513 G CA 1.416 46.497 45.100 -0.031 0.000 0.683 1513 G HN 1.194 nan 8.290 nan 0.000 0.527 1514 K N -0.816 119.488 120.400 -0.160 0.000 2.203 1514 K HA 0.694 5.015 4.320 0.000 0.000 0.251 1514 K C -1.015 175.415 176.600 -0.284 0.000 0.944 1514 K CA -0.773 55.477 56.287 -0.061 0.000 0.829 1514 K CB 1.458 33.948 32.500 -0.016 0.000 1.125 1514 K HN 0.140 nan 8.250 nan 0.000 0.430 1515 Y N 0.359 120.677 120.300 0.030 0.000 2.512 1515 Y HA 0.305 4.856 4.550 0.000 0.000 0.348 1515 Y C -0.228 175.679 175.900 0.013 0.000 0.990 1515 Y CA -1.037 57.073 58.100 0.017 0.000 1.033 1515 Y CB 1.683 40.149 38.460 0.011 0.000 1.259 1515 Y HN 0.360 nan 8.280 nan 0.000 0.461 1516 K N 3.196 123.679 120.400 0.139 0.000 2.227 1516 K HA 0.619 4.939 4.320 0.000 0.000 0.280 1516 K C -1.484 175.131 176.600 0.024 0.000 1.041 1516 K CA -0.194 56.127 56.287 0.057 0.000 0.905 1516 K CB 0.449 32.958 32.500 0.013 0.000 1.068 1516 K HN 0.692 nan 8.250 nan 0.000 0.470 1517 L N 4.438 125.641 121.223 -0.034 0.000 2.330 1517 L HA 0.510 4.850 4.340 0.000 0.000 0.271 1517 L C -0.908 175.808 176.870 -0.257 0.000 1.013 1517 L CA -1.466 53.255 54.840 -0.198 0.000 0.816 1517 L CB 1.572 43.396 42.059 -0.391 0.000 1.287 1517 L HN 0.561 nan 8.230 nan 0.000 0.435 1518 L N 2.195 123.229 121.223 -0.315 0.000 2.353 1518 L HA 0.502 4.842 4.340 0.000 0.000 0.270 1518 L C -0.908 175.820 176.870 -0.237 0.000 1.003 1518 L CA 0.029 54.754 54.840 -0.192 0.000 0.862 1518 L CB 0.618 42.616 42.059 -0.102 0.000 1.221 1518 L HN 0.171 nan 8.230 nan 0.000 0.430 1519 F N 2.760 122.707 119.950 -0.005 0.000 2.429 1519 F HA 0.206 4.733 4.527 0.000 0.000 0.348 1519 F C 1.548 177.378 175.800 0.051 0.000 1.109 1519 F CA -0.045 57.996 58.000 0.068 0.000 1.232 1519 F CB 0.447 39.517 39.000 0.117 0.000 1.157 1519 F HN 0.530 nan 8.300 nan 0.000 0.564 1520 D N 0.721 121.253 120.400 0.220 0.000 2.191 1520 D HA -0.230 4.410 4.640 0.000 0.000 0.195 1520 D C 1.606 177.977 176.300 0.118 0.000 1.003 1520 D CA 1.810 55.893 54.000 0.137 0.000 0.867 1520 D CB -0.408 40.476 40.800 0.140 0.000 0.926 1520 D HN 0.602 nan 8.370 nan 0.000 0.450 1521 D N -1.089 119.396 120.400 0.142 0.000 2.338 1521 D HA 0.059 4.699 4.640 0.000 0.000 0.239 1521 D C 1.544 177.888 176.300 0.073 0.000 1.095 1521 D CA 0.901 54.948 54.000 0.078 0.000 0.888 1521 D CB -0.050 40.768 40.800 0.031 0.000 0.899 1521 D HN 0.307 nan 8.370 nan 0.000 0.525 1522 G N -0.020 108.838 108.800 0.098 0.000 2.284 1522 G HA2 -0.337 3.623 3.960 0.000 0.000 0.230 1522 G HA3 -0.337 3.623 3.960 0.000 0.000 0.230 1522 G C 0.059 175.017 174.900 0.097 0.000 1.021 1522 G CA 0.110 45.254 45.100 0.073 0.000 0.619 1522 G HN 0.450 nan 8.290 nan 0.000 0.510 1523 Y N 2.562 122.837 120.300 -0.041 0.000 2.578 1523 Y HA 0.499 5.050 4.550 0.000 0.000 0.339 1523 Y C 0.397 176.305 175.900 0.014 0.000 1.231 1523 Y CA 0.421 58.447 58.100 -0.125 0.000 1.461 1523 Y CB 0.593 38.818 38.460 -0.391 0.000 1.323 1523 Y HN 0.423 nan 8.280 nan 0.000 0.590 1524 E N 4.523 124.253 120.200 -0.784 0.000 2.308 1524 E HA 0.659 5.009 4.350 0.000 0.000 0.275 1524 E C -1.654 174.493 176.600 -0.756 0.000 0.890 1524 E CA -0.683 55.392 56.400 -0.542 0.000 0.754 1524 E CB 1.074 30.628 29.700 -0.244 0.000 1.207 1524 E HN 0.903 nan 8.360 nan 0.000 0.426 1525 C N 0.907 119.967 119.300 -0.400 0.000 3.216 1525 C HA 0.514 4.974 4.460 0.000 0.000 0.346 1525 C C -1.404 173.578 174.990 -0.014 0.000 1.384 1525 C CA -1.066 57.812 59.018 -0.234 0.000 1.208 1525 C CB 0.623 28.195 27.740 -0.280 0.000 1.483 1525 C HN 0.675 nan 8.230 nan 0.000 0.453 1526 D N 0.807 121.228 120.400 0.035 0.000 2.255 1526 D HA 0.622 5.262 4.640 0.000 0.000 0.249 1526 D C -0.392 176.004 176.300 0.160 0.000 1.078 1526 D CA 0.116 54.169 54.000 0.087 0.000 0.896 1526 D CB 1.759 42.594 40.800 0.059 0.000 1.194 1526 D HN 0.618 nan 8.370 nan 0.000 0.429 1527 V N 2.593 122.626 119.914 0.199 0.000 2.709 1527 V HA 0.138 4.258 4.120 0.000 0.000 0.308 1527 V C -0.073 176.155 176.094 0.223 0.000 1.062 1527 V CA -1.029 61.413 62.300 0.237 0.000 0.901 1527 V CB 2.488 34.496 31.823 0.310 0.000 1.003 1527 V HN 0.400 nan 8.190 nan 0.000 0.425 1528 L N 3.535 124.866 121.223 0.179 0.000 2.499 1528 L HA 0.207 4.547 4.340 0.000 0.000 0.273 1528 L C 1.669 178.659 176.870 0.199 0.000 1.195 1528 L CA 1.312 56.250 54.840 0.164 0.000 0.882 1528 L CB 0.898 43.026 42.059 0.115 0.000 1.133 1528 L HN 0.925 nan 8.230 nan 0.000 0.483 1529 G N 5.141 114.096 108.800 0.258 0.000 2.469 1529 G HA2 -0.312 3.649 3.960 0.000 0.000 0.220 1529 G HA3 -0.312 3.649 3.960 0.000 0.000 0.220 1529 G C 1.325 176.308 174.900 0.137 0.000 1.136 1529 G CA 1.033 46.275 45.100 0.236 0.000 0.759 1529 G HN 0.858 nan 8.290 nan 0.000 0.562 1530 K N -0.232 120.246 120.400 0.130 0.000 2.442 1530 K HA -0.007 4.313 4.320 0.000 0.000 0.198 1530 K C 0.528 177.214 176.600 0.144 0.000 1.044 1530 K CA 1.346 57.700 56.287 0.113 0.000 0.948 1530 K CB 0.165 32.719 32.500 0.091 0.000 0.762 1530 K HN 0.076 nan 8.250 nan 0.000 0.472 1531 D N 0.922 121.413 120.400 0.152 0.000 2.463 1531 D HA 0.247 4.887 4.640 0.000 0.000 0.224 1531 D C -0.491 175.961 176.300 0.253 0.000 1.174 1531 D CA -0.023 54.083 54.000 0.176 0.000 0.829 1531 D CB 0.347 41.181 40.800 0.056 0.000 0.993 1531 D HN 0.233 nan 8.370 nan 0.000 0.497 1532 I N 1.577 122.277 120.570 0.217 0.000 2.382 1532 I HA 0.222 4.393 4.170 0.000 0.000 0.286 1532 I C -0.278 175.930 176.117 0.150 0.000 1.002 1532 I CA -0.589 60.817 61.300 0.177 0.000 1.135 1532 I CB 1.947 39.963 38.000 0.028 0.000 1.288 1532 I HN -0.363 nan 8.210 nan 0.000 0.448 1533 L N 6.899 128.229 121.223 0.177 0.000 2.260 1533 L HA 0.348 4.688 4.340 0.000 0.000 0.289 1533 L C 0.193 177.099 176.870 0.059 0.000 1.057 1533 L CA -0.344 54.549 54.840 0.088 0.000 0.811 1533 L CB 1.225 43.266 42.059 -0.030 0.000 1.184 1533 L HN 0.532 nan 8.230 nan 0.000 0.429 1534 L N 5.860 127.138 121.223 0.092 0.000 2.423 1534 L HA 0.242 4.583 4.340 0.000 0.000 0.249 1534 L C -0.516 176.429 176.870 0.124 0.000 1.276 1534 L CA -0.307 54.575 54.840 0.070 0.000 1.199 1534 L CB -0.343 41.741 42.059 0.041 0.000 1.407 1534 L HN 0.795 nan 8.230 nan 0.000 0.410 1535 C N -0.247 119.050 119.300 -0.006 0.000 2.608 1535 C HA 0.736 5.196 4.460 0.000 0.000 0.325 1535 C C -0.830 174.121 174.990 -0.065 0.000 1.147 1535 C CA -0.944 58.020 59.018 -0.091 0.000 1.359 1535 C CB 1.421 28.816 27.740 -0.575 0.000 1.912 1535 C HN 0.630 nan 8.230 nan 0.000 0.466 1536 D N 3.974 124.355 120.400 -0.032 0.000 2.478 1536 D HA 0.650 5.291 4.640 0.000 0.000 0.240 1536 D C -2.085 174.172 176.300 -0.070 0.000 1.364 1536 D CA -0.213 53.771 54.000 -0.028 0.000 0.987 1536 D CB 1.951 42.743 40.800 -0.013 0.000 1.328 1536 D HN 0.712 nan 8.370 nan 0.000 0.584 1537 P HA 0.517 nan 4.420 nan 0.000 0.301 1537 P C 0.178 177.491 177.300 0.022 0.000 1.309 1537 P CA -0.706 62.362 63.100 -0.055 0.000 0.782 1537 P CB 1.067 32.602 31.700 -0.276 0.000 1.282 1538 I N 0.819 121.513 120.570 0.207 0.000 2.752 1538 I HA 0.010 4.180 4.170 0.000 0.000 0.289 1538 I C -1.904 174.339 176.117 0.210 0.000 1.197 1538 I CA -1.401 59.943 61.300 0.073 0.000 1.432 1538 I CB -0.400 37.593 38.000 -0.012 0.000 1.359 1538 I HN 0.182 nan 8.210 nan 0.000 0.571 1539 P HA -0.021 nan 4.420 nan 0.000 0.265 1539 P C 0.939 178.341 177.300 0.169 0.000 1.187 1539 P CA 0.018 63.197 63.100 0.133 0.000 0.766 1539 P CB 0.536 32.267 31.700 0.052 0.000 0.820 1540 L N 1.827 123.165 121.223 0.192 0.000 2.030 1540 L HA -0.251 4.089 4.340 0.000 0.000 0.222 1540 L C 1.135 178.006 176.870 0.002 0.000 1.082 1540 L CA 1.813 56.676 54.840 0.039 0.000 0.785 1540 L CB -0.454 41.621 42.059 0.027 0.000 0.895 1540 L HN 0.487 nan 8.230 nan 0.000 0.439 1541 D N -0.620 119.789 120.400 0.016 0.000 2.460 1541 D HA 0.079 4.719 4.640 0.000 0.000 0.229 1541 D C 0.186 176.474 176.300 -0.020 0.000 1.170 1541 D CA 0.114 54.108 54.000 -0.009 0.000 0.827 1541 D CB 0.239 41.037 40.800 -0.003 0.000 0.973 1541 D HN 0.254 nan 8.370 nan 0.000 0.496 1542 T N 0.929 115.467 114.554 -0.026 0.000 2.919 1542 T HA 0.039 4.389 4.350 0.000 0.000 0.302 1542 T C 0.447 175.099 174.700 -0.079 0.000 1.031 1542 T CA -0.120 61.946 62.100 -0.056 0.000 1.127 1542 T CB 1.960 70.777 68.868 -0.084 0.000 0.952 1542 T HN 0.088 nan 8.240 nan 0.000 0.540 1543 E N 2.081 122.234 120.200 -0.078 0.000 2.259 1543 E HA 0.453 4.803 4.350 0.000 0.000 0.281 1543 E C -0.321 176.216 176.600 -0.106 0.000 1.027 1543 E CA -0.693 55.658 56.400 -0.081 0.000 0.838 1543 E CB 0.622 30.287 29.700 -0.059 0.000 1.066 1543 E HN 0.507 nan 8.360 nan 0.000 0.401 1544 V N 0.845 120.683 119.914 -0.127 0.000 3.156 1544 V HA 0.640 4.760 4.120 0.000 0.000 0.310 1544 V C -0.574 175.442 176.094 -0.130 0.000 1.234 1544 V CA -0.791 61.419 62.300 -0.151 0.000 1.065 1544 V CB 1.982 33.659 31.823 -0.243 0.000 1.088 1544 V HN 0.589 nan 8.190 nan 0.000 0.451 1545 T N 1.971 116.446 114.554 -0.131 0.000 2.791 1545 T HA 0.782 5.133 4.350 0.000 0.000 0.288 1545 T C -0.162 174.397 174.700 -0.235 0.000 0.999 1545 T CA 0.277 62.308 62.100 -0.116 0.000 0.952 1545 T CB 1.017 69.875 68.868 -0.017 0.000 0.938 1545 T HN 1.328 nan 8.240 nan 0.000 0.444 1546 A N 4.773 127.399 122.820 -0.322 0.000 2.253 1546 A HA 0.662 4.982 4.320 0.000 0.000 0.316 1546 A C 0.105 177.542 177.584 -0.246 0.000 1.327 1546 A CA -0.629 51.076 52.037 -0.553 0.000 0.917 1546 A CB 0.011 18.231 19.000 -1.301 0.000 1.162 1546 A HN 0.872 nan 8.150 nan 0.000 0.535 1547 L N 2.630 123.794 121.223 -0.099 0.000 2.417 1547 L HA 0.515 4.855 4.340 0.000 0.000 0.268 1547 L C 0.768 177.722 176.870 0.141 0.000 1.158 1547 L CA 0.089 54.911 54.840 -0.030 0.000 0.819 1547 L CB 1.151 43.175 42.059 -0.060 0.000 1.112 1547 L HN 0.915 nan 8.230 nan 0.000 0.458 1548 S N -0.010 115.694 115.700 0.006 0.000 2.615 1548 S HA 0.253 4.723 4.470 0.000 0.000 0.269 1548 S C -0.973 173.559 174.600 -0.114 0.000 1.161 1548 S CA -1.131 57.075 58.200 0.010 0.000 0.817 1548 S CB 1.414 64.657 63.200 0.072 0.000 1.131 1548 S HN 0.603 nan 8.310 nan 0.000 0.467 1549 E N 0.738 120.886 120.200 -0.087 0.000 2.480 1549 E HA 0.073 4.423 4.350 0.000 0.000 0.258 1549 E C -0.548 175.965 176.600 -0.145 0.000 0.984 1549 E CA 0.639 56.972 56.400 -0.112 0.000 0.930 1549 E CB -0.197 29.471 29.700 -0.053 0.000 0.936 1549 E HN 0.529 nan 8.360 nan 0.000 0.466 1550 D N 3.194 123.452 120.400 -0.236 0.000 2.870 1550 D HA -0.171 4.469 4.640 0.000 0.000 0.228 1550 D C -0.961 175.189 176.300 -0.251 0.000 1.147 1550 D CA 0.996 54.880 54.000 -0.193 0.000 0.757 1550 D CB -0.468 40.333 40.800 0.002 0.000 1.091 1550 D HN 0.497 nan 8.370 nan 0.000 0.429 1551 E N -0.345 119.546 120.200 -0.514 0.000 2.279 1551 E HA 0.219 4.570 4.350 0.000 0.000 0.252 1551 E C 0.097 176.400 176.600 -0.496 0.000 0.894 1551 E CA -0.472 55.754 56.400 -0.291 0.000 0.785 1551 E CB 0.856 30.486 29.700 -0.117 0.000 1.237 1551 E HN 0.197 nan 8.360 nan 0.000 0.418 1552 Y N 0.252 120.446 120.300 -0.178 0.000 2.444 1552 Y HA 0.218 4.769 4.550 0.000 0.000 0.249 1552 Y C 1.131 176.617 175.900 -0.689 0.000 1.134 1552 Y CA -0.007 57.792 58.100 -0.502 0.000 1.261 1552 Y CB 0.443 38.463 38.460 -0.733 0.000 1.143 1552 Y HN 0.350 nan 8.280 nan 0.000 0.523 1553 F N -1.154 118.886 119.950 0.149 0.000 2.831 1553 F HA 0.181 4.708 4.527 0.000 0.000 0.334 1553 F C 0.910 176.743 175.800 0.055 0.000 1.071 1553 F CA -0.834 57.240 58.000 0.124 0.000 1.172 1553 F CB -0.109 38.972 39.000 0.135 0.000 1.054 1553 F HN -0.261 nan 8.300 nan 0.000 0.572 1554 S N 1.857 117.649 115.700 0.153 0.000 2.596 1554 S HA 0.432 4.902 4.470 0.000 0.000 0.298 1554 S C 0.194 174.804 174.600 0.016 0.000 1.255 1554 S CA -0.289 57.957 58.200 0.078 0.000 1.083 1554 S CB 0.492 63.720 63.200 0.047 0.000 0.837 1554 S HN 0.277 nan 8.310 nan 0.000 0.499 1555 A N 3.506 126.338 122.820 0.020 0.000 2.248 1555 A HA 1.011 5.331 4.320 0.000 0.000 0.316 1555 A C 0.707 178.257 177.584 -0.056 0.000 1.101 1555 A CA -0.272 51.752 52.037 -0.021 0.000 0.875 1555 A CB 1.012 20.015 19.000 0.005 0.000 1.207 1555 A HN 1.799 nan 8.150 nan 0.000 0.504 1556 G N -2.255 106.497 108.800 -0.080 0.000 2.340 1556 G HA2 0.530 4.490 3.960 0.000 0.000 0.299 1556 G HA3 0.530 4.490 3.960 0.000 0.000 0.299 1556 G C -1.908 172.935 174.900 -0.095 0.000 1.291 1556 G CA -0.028 45.021 45.100 -0.086 0.000 0.841 1556 G HN 1.235 nan 8.290 nan 0.000 0.500 1557 V N 0.162 120.023 119.914 -0.089 0.000 2.588 1557 V HA 0.527 4.647 4.120 0.000 0.000 0.304 1557 V C 0.361 176.402 176.094 -0.089 0.000 1.042 1557 V CA -0.783 61.468 62.300 -0.083 0.000 0.877 1557 V CB 1.644 33.431 31.823 -0.061 0.000 0.996 1557 V HN 0.721 nan 8.190 nan 0.000 0.425 1558 V N 4.613 124.476 119.914 -0.085 0.000 2.599 1558 V HA 0.144 4.264 4.120 0.000 0.000 0.300 1558 V C 0.822 176.868 176.094 -0.080 0.000 1.034 1558 V CA 0.342 62.606 62.300 -0.061 0.000 1.115 1558 V CB 0.951 32.769 31.823 -0.009 0.000 0.934 1558 V HN 0.922 nan 8.190 nan 0.000 0.485 1559 K N 2.150 122.488 120.400 -0.105 0.000 2.477 1559 K HA 0.427 4.747 4.320 0.000 0.000 0.208 1559 K C 0.216 176.727 176.600 -0.148 0.000 1.117 1559 K CA 0.582 56.798 56.287 -0.118 0.000 1.039 1559 K CB 1.300 33.733 32.500 -0.113 0.000 0.937 1559 K HN 0.915 nan 8.250 nan 0.000 0.570 1560 G N -0.628 108.058 108.800 -0.190 0.000 2.601 1560 G HA2 0.378 4.338 3.960 0.000 0.000 0.291 1560 G HA3 0.378 4.338 3.960 0.000 0.000 0.291 1560 G C -1.982 172.825 174.900 -0.154 0.000 1.456 1560 G CA -0.668 44.335 45.100 -0.162 0.000 0.804 1560 G HN 0.065 nan 8.290 nan 0.000 0.499 1561 H N 0.917 120.098 119.070 0.185 0.000 2.689 1561 H HA 0.573 5.129 4.556 0.000 0.000 0.346 1561 H C -0.424 175.003 175.328 0.165 0.000 1.037 1561 H CA -0.555 55.564 56.048 0.118 0.000 1.234 1561 H CB 2.213 31.986 29.762 0.018 0.000 1.572 1561 H HN 0.286 nan 8.280 nan 0.000 0.524 1562 R N 1.969 122.646 120.500 0.294 0.000 2.575 1562 R HA 0.283 4.623 4.340 0.000 0.000 0.293 1562 R C -0.468 175.876 176.300 0.073 0.000 0.983 1562 R CA -0.772 55.392 56.100 0.107 0.000 0.887 1562 R CB 2.880 33.102 30.300 -0.130 0.000 1.184 1562 R HN 0.526 nan 8.270 nan 0.000 0.445 1563 K N 2.278 122.693 120.400 0.025 0.000 2.404 1563 K HA 0.164 4.484 4.320 0.000 0.000 0.257 1563 K C -0.735 175.866 176.600 0.003 0.000 1.026 1563 K CA -0.311 56.004 56.287 0.047 0.000 0.951 1563 K CB 0.842 33.353 32.500 0.018 0.000 1.203 1563 K HN 0.267 nan 8.250 nan 0.000 0.446 1564 E N 2.455 122.679 120.200 0.040 0.000 2.055 1564 E HA 0.040 4.390 4.350 0.000 0.000 0.274 1564 E C -0.528 176.096 176.600 0.040 0.000 0.949 1564 E CA -0.080 56.285 56.400 -0.058 0.000 0.775 1564 E CB 1.309 30.823 29.700 -0.310 0.000 1.097 1564 E HN 0.797 nan 8.360 nan 0.000 0.404 1565 S N 1.779 117.480 115.700 0.001 0.000 3.550 1565 S HA -0.236 4.234 4.470 0.000 0.000 0.372 1565 S C 0.962 175.579 174.600 0.028 0.000 0.966 1565 S CA 0.874 59.080 58.200 0.010 0.000 1.229 1565 S CB -2.129 61.072 63.200 0.002 0.000 0.917 1565 S HN 1.147 nan 8.310 nan 0.000 0.496 1566 G N -0.594 108.221 108.800 0.026 0.000 2.157 1566 G HA2 -0.209 3.752 3.960 0.000 0.000 0.248 1566 G HA3 -0.209 3.752 3.960 0.000 0.000 0.248 1566 G C -0.339 174.575 174.900 0.023 0.000 0.979 1566 G CA 0.288 45.399 45.100 0.018 0.000 0.650 1566 G HN 0.953 nan 8.290 nan 0.000 0.529 1567 E N -0.309 119.928 120.200 0.062 0.000 2.248 1567 E HA 0.556 4.906 4.350 0.000 0.000 0.267 1567 E C -0.519 176.116 176.600 0.059 0.000 0.877 1567 E CA -0.947 55.472 56.400 0.032 0.000 0.759 1567 E CB 2.419 32.138 29.700 0.031 0.000 1.182 1567 E HN 0.126 nan 8.360 nan 0.000 0.418 1568 L N 3.656 124.830 121.223 -0.081 0.000 2.326 1568 L HA 0.398 4.738 4.340 0.000 0.000 0.278 1568 L C -1.439 175.316 176.870 -0.192 0.000 1.092 1568 L CA -0.328 54.462 54.840 -0.084 0.000 0.810 1568 L CB 0.220 42.175 42.059 -0.173 0.000 1.153 1568 L HN 0.621 nan 8.230 nan 0.000 0.439 1569 Y N 3.308 123.576 120.300 -0.052 0.000 2.462 1569 Y HA 0.421 4.971 4.550 0.000 0.000 0.346 1569 Y C -0.755 175.286 175.900 0.236 0.000 0.976 1569 Y CA -0.588 57.590 58.100 0.130 0.000 1.044 1569 Y CB 1.745 40.250 38.460 0.075 0.000 1.230 1569 Y HN 0.365 nan 8.280 nan 0.000 0.455 1570 Y N 0.248 120.887 120.300 0.565 0.000 2.387 1570 Y HA 0.444 4.994 4.550 0.000 0.000 0.336 1570 Y C 0.254 176.376 175.900 0.371 0.000 1.067 1570 Y CA -0.712 57.644 58.100 0.426 0.000 1.114 1570 Y CB 2.132 40.737 38.460 0.242 0.000 1.208 1570 Y HN 0.467 nan 8.280 nan 0.000 0.458 1571 S N 4.396 120.201 115.700 0.174 0.000 2.423 1571 S HA 0.494 4.965 4.470 0.000 0.000 0.317 1571 S C -0.905 173.610 174.600 -0.141 0.000 1.065 1571 S CA -0.644 57.316 58.200 -0.400 0.000 1.111 1571 S CB -0.489 62.246 63.200 -0.775 0.000 0.968 1571 S HN 0.409 nan 8.310 nan 0.000 0.474 1572 I N 4.266 124.805 120.570 -0.051 0.000 2.336 1572 I HA 0.401 4.571 4.170 0.000 0.000 0.292 1572 I C 0.486 176.558 176.117 -0.076 0.000 0.991 1572 I CA -0.573 60.686 61.300 -0.068 0.000 1.227 1572 I CB 1.337 39.248 38.000 -0.149 0.000 1.366 1572 I HN 0.702 nan 8.210 nan 0.000 0.466 1573 E N 6.545 126.692 120.200 -0.088 0.000 2.175 1573 E HA 0.391 4.742 4.350 0.000 0.000 0.278 1573 E C -0.897 175.672 176.600 -0.052 0.000 0.969 1573 E CA -0.642 55.715 56.400 -0.072 0.000 0.796 1573 E CB 1.376 31.032 29.700 -0.075 0.000 1.104 1573 E HN 0.525 nan 8.360 nan 0.000 0.395 1574 K N 4.106 124.487 120.400 -0.032 0.000 2.565 1574 K HA 0.131 4.451 4.320 0.000 0.000 0.249 1574 K C -1.140 175.453 176.600 -0.011 0.000 0.958 1574 K CA -0.357 55.918 56.287 -0.020 0.000 0.806 1574 K CB 0.918 33.414 32.500 -0.007 0.000 1.194 1574 K HN 0.654 nan 8.250 nan 0.000 0.434 1575 E N 2.501 122.693 120.200 -0.012 0.000 2.271 1575 E HA -0.240 4.110 4.350 0.000 0.000 0.223 1575 E C 0.402 176.995 176.600 -0.011 0.000 1.223 1575 E CA 0.672 57.067 56.400 -0.008 0.000 0.704 1575 E CB -1.550 28.149 29.700 -0.001 0.000 1.194 1575 E HN 1.162 nan 8.360 nan 0.000 0.375 1576 G N -0.084 108.705 108.800 -0.018 0.000 2.168 1576 G HA2 -0.375 3.586 3.960 0.000 0.000 0.263 1576 G HA3 -0.375 3.586 3.960 0.000 0.000 0.263 1576 G C 0.103 174.989 174.900 -0.024 0.000 0.977 1576 G CA 1.055 46.143 45.100 -0.020 0.000 0.659 1576 G HN 0.391 nan 8.290 nan 0.000 0.533 1577 Q N -1.160 118.624 119.800 -0.026 0.000 2.421 1577 Q HA 0.690 5.031 4.340 0.000 0.000 0.280 1577 Q C -0.163 175.807 176.000 -0.049 0.000 1.085 1577 Q CA -0.967 54.817 55.803 -0.033 0.000 0.807 1577 Q CB 1.822 30.550 28.738 -0.018 0.000 1.405 1577 Q HN 0.375 nan 8.270 nan 0.000 0.419 1578 R N 1.008 121.459 120.500 -0.081 0.000 2.637 1578 R HA 0.616 4.956 4.340 0.000 0.000 0.291 1578 R C -0.850 175.354 176.300 -0.160 0.000 0.963 1578 R CA -0.797 55.219 56.100 -0.139 0.000 0.901 1578 R CB 1.957 32.115 30.300 -0.235 0.000 1.160 1578 R HN 0.357 nan 8.270 nan 0.000 0.457 1579 K N 1.193 121.518 120.400 -0.125 0.000 2.444 1579 K HA 0.375 4.695 4.320 0.000 0.000 0.252 1579 K C -1.254 175.274 176.600 -0.120 0.000 0.993 1579 K CA -0.776 55.451 56.287 -0.100 0.000 0.847 1579 K CB 1.944 34.461 32.500 0.027 0.000 1.340 1579 K HN 0.358 nan 8.250 nan 0.000 0.446 1580 W N 0.985 122.294 121.300 0.015 0.000 2.417 1580 W HA 0.406 5.066 4.660 0.000 0.000 0.317 1580 W C -0.542 175.949 176.519 -0.047 0.000 1.121 1580 W CA -0.268 57.144 57.345 0.110 0.000 1.208 1580 W CB 0.744 30.257 29.460 0.089 0.000 1.253 1580 W HN 0.391 nan 8.180 nan 0.000 0.533 1581 Y N 1.830 122.426 120.300 0.493 0.000 2.512 1581 Y HA 0.330 4.880 4.550 0.000 0.000 0.348 1581 Y C 0.330 176.406 175.900 0.294 0.000 0.990 1581 Y CA -1.540 56.751 58.100 0.318 0.000 1.033 1581 Y CB 1.616 40.201 38.460 0.208 0.000 1.259 1581 Y HN 0.075 nan 8.280 nan 0.000 0.461 1582 K N 1.905 122.443 120.400 0.230 0.000 2.237 1582 K HA 0.153 4.473 4.320 0.000 0.000 0.270 1582 K C 1.088 177.764 176.600 0.128 0.000 1.015 1582 K CA -0.435 55.806 56.287 -0.076 0.000 0.949 1582 K CB 1.260 33.672 32.500 -0.148 0.000 0.976 1582 K HN 0.787 nan 8.250 nan 0.000 0.472 1583 R N 2.651 123.199 120.500 0.080 0.000 2.159 1583 R HA -0.242 4.098 4.340 0.000 0.000 0.252 1583 R C 1.904 178.343 176.300 0.232 0.000 1.144 1583 R CA 2.350 58.625 56.100 0.291 0.000 0.961 1583 R CB -0.279 30.104 30.300 0.140 0.000 0.877 1583 R HN 0.699 nan 8.270 nan 0.000 0.444 1584 M N -0.353 119.328 119.600 0.134 0.000 2.539 1584 M HA -0.005 4.476 4.480 0.000 0.000 0.261 1584 M C 1.539 177.926 176.300 0.145 0.000 1.069 1584 M CA 1.702 57.087 55.300 0.140 0.000 1.081 1584 M CB 0.094 32.751 32.600 0.096 0.000 1.412 1584 M HN 0.435 nan 8.290 nan 0.000 0.482 1585 A N -0.069 122.841 122.820 0.151 0.000 2.195 1585 A HA 0.221 4.542 4.320 0.000 0.000 0.210 1585 A C 0.658 178.275 177.584 0.056 0.000 1.165 1585 A CA 0.300 52.423 52.037 0.145 0.000 0.806 1585 A CB -0.324 18.832 19.000 0.260 0.000 0.847 1585 A HN 0.400 nan 8.150 nan 0.000 0.482 1586 V N -0.988 118.933 119.914 0.013 0.000 2.439 1586 V HA 0.732 4.852 4.120 0.000 0.000 0.282 1586 V C -0.425 175.600 176.094 -0.116 0.000 1.039 1586 V CA -0.721 61.478 62.300 -0.169 0.000 0.913 1586 V CB 0.591 32.153 31.823 -0.436 0.000 0.983 1586 V HN 0.217 nan 8.190 nan 0.000 0.460 1587 I N 4.200 124.679 120.570 -0.152 0.000 3.108 1587 I HA 0.556 4.727 4.170 0.000 0.000 0.312 1587 I C -0.785 175.284 176.117 -0.080 0.000 1.095 1587 I CA -0.998 60.221 61.300 -0.136 0.000 1.000 1587 I CB 2.578 40.416 38.000 -0.269 0.000 1.229 1587 I HN 0.486 nan 8.210 nan 0.000 0.454 1588 L N 2.243 123.474 121.223 0.013 0.000 2.349 1588 L HA 0.394 4.734 4.340 0.000 0.000 0.278 1588 L C 0.228 177.236 176.870 0.228 0.000 0.996 1588 L CA -0.540 54.327 54.840 0.045 0.000 0.825 1588 L CB 1.941 43.926 42.059 -0.124 0.000 1.243 1588 L HN 0.726 nan 8.230 nan 0.000 0.412 1589 S N 2.728 118.527 115.700 0.166 0.000 2.606 1589 S HA 0.117 4.587 4.470 0.000 0.000 0.257 1589 S C 1.167 175.773 174.600 0.009 0.000 1.327 1589 S CA -0.643 57.532 58.200 -0.043 0.000 0.984 1589 S CB 0.991 64.178 63.200 -0.022 0.000 0.941 1589 S HN 0.675 nan 8.310 nan 0.000 0.576 1590 L N 0.534 121.709 121.223 -0.080 0.000 2.012 1590 L HA -0.133 4.207 4.340 0.000 0.000 0.210 1590 L C 2.529 179.434 176.870 0.058 0.000 1.073 1590 L CA 2.630 57.526 54.840 0.094 0.000 0.748 1590 L CB -1.379 40.661 42.059 -0.031 0.000 0.891 1590 L HN 1.088 nan 8.230 nan 0.000 0.431 1591 E N -0.544 119.646 120.200 -0.016 0.000 2.077 1591 E HA -0.275 4.075 4.350 0.000 0.000 0.193 1591 E C 2.080 178.650 176.600 -0.051 0.000 0.989 1591 E CA 1.417 57.801 56.400 -0.027 0.000 0.800 1591 E CB 0.003 29.684 29.700 -0.031 0.000 0.746 1591 E HN 0.648 nan 8.360 nan 0.000 0.452 1592 Q N -0.505 119.259 119.800 -0.060 0.000 2.119 1592 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 1592 Q C 2.218 178.095 176.000 -0.204 0.000 0.972 1592 Q CA 1.069 56.812 55.803 -0.100 0.000 0.847 1592 Q CB -0.116 28.576 28.738 -0.076 0.000 0.903 1592 Q HN 0.377 nan 8.270 nan 0.000 0.433 1593 G N 1.593 110.206 108.800 -0.313 0.000 2.421 1593 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 1593 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 1593 G C 1.272 175.899 174.900 -0.456 0.000 1.171 1593 G CA 0.742 45.368 45.100 -0.789 0.000 0.775 1593 G HN 0.241 nan 8.290 nan 0.000 0.543 1594 N N 0.899 119.484 118.700 -0.191 0.000 2.149 1594 N HA -0.095 4.645 4.740 0.000 0.000 0.188 1594 N C 2.248 177.716 175.510 -0.070 0.000 1.019 1594 N CA 0.764 53.766 53.050 -0.078 0.000 0.857 1594 N CB -0.359 38.119 38.487 -0.015 0.000 0.997 1594 N HN 0.366 nan 8.380 nan 0.000 0.426 1595 R N 0.481 120.933 120.500 -0.080 0.000 2.159 1595 R HA -0.013 4.327 4.340 0.000 0.000 0.237 1595 R C 1.716 178.003 176.300 -0.021 0.000 1.131 1595 R CA 0.761 56.834 56.100 -0.046 0.000 0.982 1595 R CB -0.175 30.096 30.300 -0.049 0.000 0.868 1595 R HN 0.273 nan 8.270 nan 0.000 0.453 1596 L N -0.788 120.405 121.223 -0.050 0.000 2.590 1596 L HA 0.131 4.471 4.340 0.000 0.000 0.227 1596 L C 2.360 179.288 176.870 0.097 0.000 1.099 1596 L CA -0.014 54.860 54.840 0.057 0.000 0.872 1596 L CB -0.130 41.893 42.059 -0.061 0.000 1.088 1596 L HN 0.060 nan 8.230 nan 0.000 0.479 1597 R N 0.898 121.395 120.500 -0.005 0.000 2.117 1597 R HA -0.219 4.121 4.340 0.000 0.000 0.243 1597 R C 1.949 178.269 176.300 0.033 0.000 1.143 1597 R CA 1.809 57.921 56.100 0.020 0.000 0.968 1597 R CB 0.135 30.445 30.300 0.016 0.000 0.863 1597 R HN 0.313 nan 8.270 nan 0.000 0.444 1598 E N 0.084 120.293 120.200 0.015 0.000 2.017 1598 E HA -0.231 4.119 4.350 0.000 0.000 0.193 1598 E C 1.942 178.508 176.600 -0.056 0.000 0.997 1598 E CA 1.404 57.796 56.400 -0.012 0.000 0.804 1598 E CB -0.232 29.458 29.700 -0.017 0.000 0.757 1598 E HN 0.347 nan 8.360 nan 0.000 0.448 1599 Q N -0.709 119.034 119.800 -0.094 0.000 2.020 1599 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 1599 Q C 0.779 176.490 176.000 -0.482 0.000 0.982 1599 Q CA 1.353 56.953 55.803 -0.337 0.000 0.838 1599 Q CB 0.050 28.483 28.738 -0.509 0.000 0.899 1599 Q HN 0.399 nan 8.270 nan 0.000 0.423 1600 Y N -0.703 119.577 120.300 -0.033 0.000 2.571 1600 Y HA 0.298 4.848 4.550 0.000 0.000 0.275 1600 Y C 1.449 177.330 175.900 -0.031 0.000 1.179 1600 Y CA -0.176 57.904 58.100 -0.033 0.000 1.242 1600 Y CB -0.268 38.170 38.460 -0.038 0.000 1.126 1600 Y HN 0.179 nan 8.280 nan 0.000 0.524 1601 G N 1.406 110.240 108.800 0.056 0.000 2.976 1601 G HA2 -0.184 3.776 3.960 0.000 0.000 0.211 1601 G HA3 -0.184 3.776 3.960 0.000 0.000 0.211 1601 G C 0.486 175.410 174.900 0.039 0.000 1.319 1601 G CA 1.555 46.683 45.100 0.047 0.000 0.773 1601 G HN 0.503 nan 8.290 nan 0.000 0.769 1602 L N 0.000 121.229 121.223 0.010 0.000 2.949 1602 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1602 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 1602 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 1602 L HN 0.000 nan 8.230 nan 0.000 0.502