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 3q3j_1_A DATA FIRST_RESID 1490 DATA SEQUENCE LIRQQIEYKT LILNCVNPDN ENSPEIPVKV LNCDTITQVK EKILDAVYKX DATA SEQUENCE XXXXQRPRAV DMDLEWRQGR IARVVLQDED ITTKIXXXXK RLNTLMHYQV DATA SEQUENCE SDRSVVALVP K 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 1490 L HA 0.000 nan 4.340 nan 0.000 0.249 1490 L C 0.000 176.867 176.870 -0.005 0.000 1.165 1490 L CA 0.000 54.840 54.840 0.000 0.000 0.813 1490 L CB 0.000 42.062 42.059 0.005 0.000 0.961 1491 I N 3.664 124.229 120.570 -0.009 0.000 2.472 1491 I HA 0.398 4.567 4.170 -0.000 0.000 0.290 1491 I C 0.308 176.407 176.117 -0.031 0.000 1.016 1491 I CA -0.569 60.720 61.300 -0.019 0.000 1.348 1491 I CB 1.046 39.033 38.000 -0.022 0.000 1.417 1491 I HN 0.534 nan 8.210 nan 0.000 0.521 1492 R N 4.774 125.249 120.500 -0.041 0.000 2.457 1492 R HA 0.288 4.628 4.340 -0.000 0.000 0.284 1492 R C -0.359 175.880 176.300 -0.101 0.000 1.024 1492 R CA -0.817 55.244 56.100 -0.065 0.000 1.025 1492 R CB 0.804 31.074 30.300 -0.051 0.000 1.063 1492 R HN 0.501 nan 8.270 nan 0.000 0.493 1493 Q N 1.718 121.412 119.800 -0.177 0.000 2.524 1493 Q HA -0.120 4.219 4.340 -0.000 0.000 0.246 1493 Q C 0.873 176.783 176.000 -0.149 0.000 1.063 1493 Q CA 0.245 55.915 55.803 -0.223 0.000 0.945 1493 Q CB 0.676 29.143 28.738 -0.451 0.000 1.292 1493 Q HN 0.520 nan 8.270 nan 0.000 0.518 1494 Q N 1.129 120.857 119.800 -0.120 0.000 2.050 1494 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 1494 Q C 0.110 176.061 176.000 -0.083 0.000 0.980 1494 Q CA 1.501 57.256 55.803 -0.080 0.000 0.840 1494 Q CB 0.191 28.894 28.738 -0.058 0.000 0.898 1494 Q HN 0.602 nan 8.270 nan 0.000 0.424 1495 I N 1.621 122.126 120.570 -0.108 0.000 2.330 1495 I HA 0.336 4.505 4.170 -0.000 0.000 0.286 1495 I C -0.031 175.984 176.117 -0.169 0.000 1.025 1495 I CA -0.406 60.840 61.300 -0.089 0.000 1.197 1495 I CB 0.999 38.972 38.000 -0.045 0.000 1.358 1495 I HN 0.178 nan 8.210 nan 0.000 0.467 1496 E N 6.100 126.228 120.200 -0.120 0.000 2.366 1496 E HA 0.307 4.657 4.350 -0.000 0.000 0.266 1496 E C -1.268 175.308 176.600 -0.039 0.000 1.051 1496 E CA -0.265 56.044 56.400 -0.151 0.000 0.884 1496 E CB 0.672 30.333 29.700 -0.065 0.000 1.006 1496 E HN 0.382 nan 8.360 nan 0.000 0.417 1497 Y N 0.843 121.142 120.300 -0.002 0.000 2.310 1497 Y HA 0.462 5.012 4.550 -0.000 0.000 0.326 1497 Y C 0.854 176.751 175.900 -0.004 0.000 1.151 1497 Y CA -0.815 57.283 58.100 -0.003 0.000 1.195 1497 Y CB 1.459 39.916 38.460 -0.003 0.000 1.210 1497 Y HN 0.717 nan 8.280 nan 0.000 0.483 1498 K N -0.944 119.555 120.400 0.165 0.000 2.551 1498 K HA 0.610 4.930 4.320 -0.000 0.000 0.269 1498 K C -1.046 175.581 176.600 0.044 0.000 0.949 1498 K CA -0.982 55.354 56.287 0.082 0.000 0.849 1498 K CB 1.561 34.095 32.500 0.056 0.000 1.411 1498 K HN 0.558 nan 8.250 nan 0.000 0.432 1499 T N 0.338 114.908 114.554 0.026 0.000 2.899 1499 T HA 0.508 4.858 4.350 -0.000 0.000 0.295 1499 T C 0.117 174.818 174.700 0.001 0.000 1.033 1499 T CA -0.675 61.429 62.100 0.007 0.000 1.084 1499 T CB 0.344 69.214 68.868 0.004 0.000 0.979 1499 T HN 0.488 nan 8.240 nan 0.000 0.532 1500 L N 1.366 122.582 121.223 -0.011 0.000 2.393 1500 L HA 0.592 4.931 4.340 -0.000 0.000 0.260 1500 L C -0.656 176.201 176.870 -0.021 0.000 1.002 1500 L CA -1.316 53.513 54.840 -0.018 0.000 0.818 1500 L CB 2.200 44.238 42.059 -0.035 0.000 1.369 1500 L HN 0.620 nan 8.230 nan 0.000 0.412 1501 I N 2.503 123.061 120.570 -0.019 0.000 2.336 1501 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 1501 I C -0.508 175.594 176.117 -0.026 0.000 0.991 1501 I CA -0.233 61.056 61.300 -0.018 0.000 1.227 1501 I CB 1.449 39.444 38.000 -0.009 0.000 1.366 1501 I HN 0.272 nan 8.210 nan 0.000 0.466 1502 L N 6.251 127.455 121.223 -0.031 0.000 2.322 1502 L HA 0.444 4.784 4.340 -0.000 0.000 0.279 1502 L C -0.153 176.708 176.870 -0.015 0.000 1.036 1502 L CA -0.757 54.062 54.840 -0.036 0.000 0.807 1502 L CB 0.910 42.936 42.059 -0.055 0.000 1.226 1502 L HN 0.527 nan 8.230 nan 0.000 0.433 1503 N N 1.758 120.456 118.700 -0.003 0.000 2.500 1503 N HA 0.131 4.871 4.740 -0.000 0.000 0.236 1503 N C -0.832 174.684 175.510 0.010 0.000 1.022 1503 N CA -0.186 52.868 53.050 0.006 0.000 0.935 1503 N CB 1.304 39.801 38.487 0.016 0.000 1.147 1503 N HN 0.506 nan 8.380 nan 0.000 0.512 1504 C N 3.715 123.017 119.300 0.003 0.000 2.347 1504 C HA 0.336 4.796 4.460 -0.000 0.000 0.353 1504 C C 1.015 176.008 174.990 0.005 0.000 1.273 1504 C CA -0.771 58.251 59.018 0.007 0.000 1.861 1504 C CB -0.711 27.030 27.740 0.003 0.000 2.420 1504 C HN 0.533 nan 8.230 nan 0.000 0.542 1505 V N 6.154 126.076 119.914 0.013 0.000 2.599 1505 V HA 0.167 4.287 4.120 -0.000 0.000 0.300 1505 V C 0.665 176.757 176.094 -0.004 0.000 1.034 1505 V CA -0.136 62.170 62.300 0.009 0.000 1.115 1505 V CB 0.111 31.945 31.823 0.017 0.000 0.934 1505 V HN 0.919 nan 8.190 nan 0.000 0.485 1506 N N 7.174 125.866 118.700 -0.014 0.000 2.438 1506 N HA 0.153 4.893 4.740 -0.000 0.000 0.267 1506 N C -1.050 174.448 175.510 -0.021 0.000 1.222 1506 N CA -1.404 51.628 53.050 -0.030 0.000 0.930 1506 N CB 1.510 39.977 38.487 -0.033 0.000 1.083 1506 N HN 0.618 nan 8.380 nan 0.000 0.476 1507 P HA -0.059 nan 4.420 nan 0.000 0.221 1507 P C 0.259 177.558 177.300 -0.001 0.000 1.150 1507 P CA 1.046 64.147 63.100 0.001 0.000 0.800 1507 P CB 0.503 32.216 31.700 0.021 0.000 0.787 1508 D N -0.183 120.206 120.400 -0.019 0.000 2.183 1508 D HA 0.003 4.643 4.640 -0.000 0.000 0.203 1508 D C 0.940 177.235 176.300 -0.008 0.000 0.969 1508 D CA 1.365 55.357 54.000 -0.013 0.000 0.842 1508 D CB -0.268 40.517 40.800 -0.025 0.000 0.957 1508 D HN 0.287 nan 8.370 nan 0.000 0.484 1509 N N -1.336 117.358 118.700 -0.011 0.000 2.578 1509 N HA 0.482 5.222 4.740 -0.000 0.000 0.282 1509 N C 0.477 175.983 175.510 -0.006 0.000 1.119 1509 N CA 0.172 53.218 53.050 -0.007 0.000 0.948 1509 N CB 0.084 38.566 38.487 -0.008 0.000 1.546 1509 N HN -0.002 nan 8.380 nan 0.000 0.525 1510 E N -0.076 120.123 120.200 -0.002 0.000 2.110 1510 E HA -0.166 4.183 4.350 -0.000 0.000 0.193 1510 E C 2.028 178.628 176.600 -0.000 0.000 0.988 1510 E CA 2.061 58.462 56.400 0.001 0.000 0.804 1510 E CB -1.202 28.500 29.700 0.003 0.000 0.745 1510 E HN 1.239 nan 8.360 nan 0.000 0.458 1511 N N 0.357 119.056 118.700 -0.001 0.000 2.550 1511 N HA 0.285 5.025 4.740 -0.000 0.000 0.186 1511 N C 1.565 177.073 175.510 -0.003 0.000 1.110 1511 N CA 1.105 54.154 53.050 -0.001 0.000 0.912 1511 N CB -0.521 37.965 38.487 -0.001 0.000 0.968 1511 N HN 0.898 nan 8.380 nan 0.000 0.448 1512 S N 1.052 116.748 115.700 -0.006 0.000 2.593 1512 S HA 0.530 5.000 4.470 -0.000 0.000 0.269 1512 S C -2.081 172.515 174.600 -0.007 0.000 1.334 1512 S CA -1.228 56.967 58.200 -0.008 0.000 1.015 1512 S CB -0.232 62.960 63.200 -0.014 0.000 0.912 1512 S HN 0.297 nan 8.310 nan 0.000 0.541 1513 P HA 0.218 nan 4.420 nan 0.000 0.267 1513 P C -0.583 176.712 177.300 -0.008 0.000 1.200 1513 P CA -0.060 63.036 63.100 -0.006 0.000 0.772 1513 P CB 0.309 32.005 31.700 -0.007 0.000 0.855 1514 E N 1.008 121.207 120.200 -0.003 0.000 2.404 1514 E HA 0.178 4.528 4.350 -0.000 0.000 0.261 1514 E C -0.093 176.502 176.600 -0.009 0.000 1.074 1514 E CA -0.031 56.368 56.400 -0.003 0.000 0.917 1514 E CB 0.233 29.936 29.700 0.006 0.000 0.965 1514 E HN 0.349 nan 8.360 nan 0.000 0.433 1515 I N 4.414 124.977 120.570 -0.013 0.000 2.304 1515 I HA 0.207 4.376 4.170 -0.000 0.000 0.291 1515 I C -2.045 174.064 176.117 -0.012 0.000 1.018 1515 I CA -2.319 58.970 61.300 -0.018 0.000 1.260 1515 I CB 0.892 38.873 38.000 -0.031 0.000 1.390 1515 I HN 0.223 nan 8.210 nan 0.000 0.475 1516 P HA 0.145 nan 4.420 nan 0.000 0.276 1516 P C -0.768 176.526 177.300 -0.010 0.000 1.235 1516 P CA -0.088 63.007 63.100 -0.008 0.000 0.772 1516 P CB 1.322 33.019 31.700 -0.006 0.000 0.871 1517 V N 4.369 124.276 119.914 -0.011 0.000 2.483 1517 V HA 0.281 4.401 4.120 -0.000 0.000 0.297 1517 V C 0.442 176.527 176.094 -0.014 0.000 1.027 1517 V CA -0.812 61.481 62.300 -0.011 0.000 0.855 1517 V CB 1.823 33.640 31.823 -0.009 0.000 0.995 1517 V HN 0.467 nan 8.190 nan 0.000 0.424 1518 K N 4.159 124.552 120.400 -0.012 0.000 2.339 1518 K HA 0.633 4.953 4.320 -0.000 0.000 0.286 1518 K C -0.499 176.090 176.600 -0.018 0.000 1.050 1518 K CA -0.208 56.071 56.287 -0.014 0.000 0.956 1518 K CB 1.149 33.644 32.500 -0.009 0.000 0.990 1518 K HN 0.674 nan 8.250 nan 0.000 0.475 1519 V N 1.381 121.281 119.914 -0.025 0.000 3.167 1519 V HA 0.577 4.697 4.120 -0.000 0.000 0.310 1519 V C -1.077 174.997 176.094 -0.034 0.000 1.207 1519 V CA -1.275 61.006 62.300 -0.032 0.000 1.059 1519 V CB 1.477 33.276 31.823 -0.041 0.000 1.079 1519 V HN 0.640 nan 8.190 nan 0.000 0.446 1520 L N 2.034 123.229 121.223 -0.046 0.000 2.325 1520 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 1520 L C 1.464 178.301 176.870 -0.055 0.000 1.023 1520 L CA -0.710 54.098 54.840 -0.052 0.000 0.811 1520 L CB 1.779 43.783 42.059 -0.091 0.000 1.249 1520 L HN 0.950 nan 8.230 nan 0.000 0.431 1521 N N 1.134 119.818 118.700 -0.028 0.000 2.223 1521 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 1521 N C 1.347 176.838 175.510 -0.031 0.000 1.016 1521 N CA 1.669 54.712 53.050 -0.012 0.000 0.863 1521 N CB -0.755 37.751 38.487 0.032 0.000 0.983 1521 N HN 0.783 nan 8.380 nan 0.000 0.429 1522 C N -1.613 117.616 119.300 -0.117 0.000 2.576 1522 C HA 0.270 4.730 4.460 -0.000 0.000 0.267 1522 C C 0.161 175.044 174.990 -0.179 0.000 1.364 1522 C CA -1.490 57.400 59.018 -0.215 0.000 1.723 1522 C CB -1.349 25.979 27.740 -0.687 0.000 1.778 1522 C HN 0.029 nan 8.230 nan 0.000 0.572 1523 D N 3.515 123.840 120.400 -0.126 0.000 2.458 1523 D HA 0.195 4.834 4.640 -0.000 0.000 0.243 1523 D C 0.978 177.245 176.300 -0.056 0.000 1.146 1523 D CA 0.898 54.845 54.000 -0.089 0.000 0.877 1523 D CB 1.285 42.045 40.800 -0.067 0.000 1.176 1523 D HN 0.620 nan 8.370 nan 0.000 0.461 1524 T N -0.354 114.170 114.554 -0.051 0.000 2.802 1524 T HA 0.070 4.420 4.350 -0.000 0.000 0.305 1524 T C 1.831 176.526 174.700 -0.007 0.000 1.053 1524 T CA -0.833 61.249 62.100 -0.030 0.000 1.058 1524 T CB 0.686 69.532 68.868 -0.035 0.000 0.988 1524 T HN 0.147 nan 8.240 nan 0.000 0.539 1525 I N 1.141 121.723 120.570 0.020 0.000 2.361 1525 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 1525 I C 2.670 178.791 176.117 0.007 0.000 1.133 1525 I CA 1.320 62.639 61.300 0.031 0.000 1.413 1525 I CB -2.153 35.891 38.000 0.072 0.000 1.073 1525 I HN 0.775 nan 8.210 nan 0.000 0.424 1526 T N 0.631 115.185 114.554 -0.000 0.000 2.746 1526 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 1526 T C 1.914 176.606 174.700 -0.013 0.000 1.039 1526 T CA 1.295 63.391 62.100 -0.007 0.000 1.142 1526 T CB -0.152 68.709 68.868 -0.011 0.000 0.866 1526 T HN 0.417 nan 8.240 nan 0.000 0.444 1527 Q N 0.174 119.963 119.800 -0.019 0.000 2.119 1527 Q HA -0.042 4.298 4.340 -0.000 0.000 0.201 1527 Q C 2.534 178.522 176.000 -0.021 0.000 0.972 1527 Q CA 0.937 56.726 55.803 -0.024 0.000 0.847 1527 Q CB -0.279 28.438 28.738 -0.036 0.000 0.903 1527 Q HN 0.342 nan 8.270 nan 0.000 0.433 1528 V N 1.379 121.281 119.914 -0.020 0.000 2.295 1528 V HA -0.288 3.831 4.120 -0.000 0.000 0.246 1528 V C 2.061 178.149 176.094 -0.010 0.000 1.049 1528 V CA 1.848 64.136 62.300 -0.021 0.000 1.024 1528 V CB -0.453 31.353 31.823 -0.027 0.000 0.648 1528 V HN 0.304 nan 8.190 nan 0.000 0.447 1529 K N -0.151 120.246 120.400 -0.005 0.000 2.063 1529 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 1529 K C 2.159 178.764 176.600 0.008 0.000 1.048 1529 K CA 1.825 58.114 56.287 0.004 0.000 0.928 1529 K CB -0.259 32.242 32.500 0.002 0.000 0.713 1529 K HN 0.568 nan 8.250 nan 0.000 0.442 1530 E N 0.909 121.108 120.200 -0.001 0.000 2.070 1530 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 1530 E C 1.971 178.577 176.600 0.010 0.000 1.004 1530 E CA 1.465 57.865 56.400 0.000 0.000 0.805 1530 E CB 0.007 29.702 29.700 -0.008 0.000 0.744 1530 E HN 0.240 nan 8.360 nan 0.000 0.451 1531 K N 0.375 120.778 120.400 0.005 0.000 2.057 1531 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 1531 K C 2.167 178.779 176.600 0.021 0.000 1.050 1531 K CA 0.995 57.286 56.287 0.007 0.000 0.935 1531 K CB -0.093 32.403 32.500 -0.006 0.000 0.715 1531 K HN 0.108 nan 8.250 nan 0.000 0.439 1532 I N 1.173 121.757 120.570 0.024 0.000 2.226 1532 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 1532 I C 2.098 178.270 176.117 0.092 0.000 1.100 1532 I CA 1.267 62.592 61.300 0.042 0.000 1.374 1532 I CB -0.268 37.755 38.000 0.038 0.000 1.057 1532 I HN 0.115 nan 8.210 nan 0.000 0.413 1533 L N 0.109 121.397 121.223 0.107 0.000 2.141 1533 L HA -0.212 4.127 4.340 -0.000 0.000 0.209 1533 L C 2.051 179.028 176.870 0.179 0.000 1.094 1533 L CA 1.071 56.021 54.840 0.185 0.000 0.763 1533 L CB -0.622 41.471 42.059 0.056 0.000 0.908 1533 L HN 0.254 nan 8.230 nan 0.000 0.437 1534 D N 0.109 120.563 120.400 0.091 0.000 2.123 1534 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 1534 D C 2.220 178.559 176.300 0.065 0.000 0.976 1534 D CA 1.471 55.513 54.000 0.069 0.000 0.831 1534 D CB 0.081 40.901 40.800 0.034 0.000 0.974 1534 D HN 0.295 nan 8.370 nan 0.000 0.469 1535 A N 0.265 123.114 122.820 0.049 0.000 1.898 1535 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 1535 A C 2.233 179.815 177.584 -0.002 0.000 1.183 1535 A CA 0.779 52.828 52.037 0.020 0.000 0.622 1535 A CB -0.242 18.763 19.000 0.008 0.000 0.824 1535 A HN 0.146 nan 8.150 nan 0.000 0.444 1536 V N -1.942 117.975 119.914 0.005 0.000 3.541 1536 V HA 0.020 4.139 4.120 -0.000 0.000 0.267 1536 V C 0.366 176.244 176.094 -0.360 0.000 1.213 1536 V CA 0.765 62.980 62.300 -0.143 0.000 1.149 1536 V CB -0.929 30.812 31.823 -0.137 0.000 0.822 1536 V HN 0.628 nan 8.190 nan 0.000 0.462 1537 Y N -0.736 119.561 120.300 -0.004 0.000 2.658 1537 Y HA 0.287 4.837 4.550 -0.001 0.000 0.273 1537 Y C 1.051 176.949 175.900 -0.004 0.000 0.992 1537 Y CA -0.721 57.377 58.100 -0.003 0.000 1.105 1537 Y CB 0.017 38.475 38.460 -0.003 0.000 1.188 1537 Y HN -0.096 nan 8.280 nan 0.000 0.616 1545 R N 1.631 122.052 120.500 -0.133 0.000 2.623 1545 R HA 0.378 4.718 4.340 -0.000 0.000 0.271 1545 R C -2.223 173.897 176.300 -0.301 0.000 1.043 1545 R CA -1.179 54.737 56.100 -0.307 0.000 1.083 1545 R CB 0.197 30.340 30.300 -0.261 0.000 0.974 1545 R HN 0.267 nan 8.270 nan 0.000 0.436 1546 P HA 0.029 nan 4.420 nan 0.000 0.268 1546 P C -0.482 176.697 177.300 -0.202 0.000 1.208 1546 P CA 0.192 63.132 63.100 -0.268 0.000 0.777 1546 P CB 0.599 32.133 31.700 -0.277 0.000 0.875 1547 R N 1.045 121.474 120.500 -0.118 0.000 2.674 1547 R HA 0.550 4.890 4.340 -0.000 0.000 0.266 1547 R C 1.356 177.621 176.300 -0.058 0.000 1.016 1547 R CA -0.619 55.433 56.100 -0.080 0.000 1.062 1547 R CB 0.699 30.965 30.300 -0.057 0.000 1.142 1547 R HN 0.420 nan 8.270 nan 0.000 0.517 1548 A N 1.278 124.074 122.820 -0.040 0.000 1.917 1548 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 1548 A C 1.970 179.543 177.584 -0.019 0.000 1.182 1548 A CA 2.233 54.256 52.037 -0.024 0.000 0.633 1548 A CB -0.896 18.093 19.000 -0.018 0.000 0.819 1548 A HN 0.590 nan 8.150 nan 0.000 0.448 1549 V N -2.408 117.493 119.914 -0.021 0.000 3.078 1549 V HA -0.113 4.007 4.120 -0.000 0.000 0.265 1549 V C 1.063 177.148 176.094 -0.016 0.000 1.122 1549 V CA 2.048 64.339 62.300 -0.015 0.000 1.141 1549 V CB -0.740 31.074 31.823 -0.015 0.000 0.735 1549 V HN 0.405 nan 8.190 nan 0.000 0.498 1550 D N -0.050 120.336 120.400 -0.024 0.000 2.349 1550 D HA 0.187 4.827 4.640 -0.000 0.000 0.215 1550 D C 0.775 177.066 176.300 -0.016 0.000 1.016 1550 D CA 0.646 54.632 54.000 -0.024 0.000 0.870 1550 D CB 0.199 40.976 40.800 -0.039 0.000 0.917 1550 D HN 0.427 nan 8.370 nan 0.000 0.524 1551 M N 0.470 120.063 119.600 -0.011 0.000 2.535 1551 M HA 0.307 4.787 4.480 -0.000 0.000 0.314 1551 M C -0.617 175.686 176.300 0.005 0.000 1.153 1551 M CA -0.625 54.675 55.300 -0.000 0.000 0.924 1551 M CB 2.413 35.015 32.600 0.004 0.000 1.710 1551 M HN -0.316 nan 8.290 nan 0.000 0.451 1552 D N 1.879 122.285 120.400 0.010 0.000 2.163 1552 D HA 0.425 5.065 4.640 -0.000 0.000 0.248 1552 D C -0.930 175.379 176.300 0.013 0.000 1.035 1552 D CA -0.492 53.515 54.000 0.011 0.000 0.872 1552 D CB 2.447 43.254 40.800 0.012 0.000 1.183 1552 D HN 0.350 nan 8.370 nan 0.000 0.445 1553 L N 2.193 123.421 121.223 0.008 0.000 2.281 1553 L HA 0.210 4.549 4.340 -0.000 0.000 0.285 1553 L C 0.027 176.905 176.870 0.012 0.000 1.074 1553 L CA 0.161 55.005 54.840 0.005 0.000 0.817 1553 L CB 0.643 42.694 42.059 -0.012 0.000 1.168 1553 L HN 0.277 nan 8.230 nan 0.000 0.434 1554 E N 3.947 124.168 120.200 0.036 0.000 2.151 1554 E HA 0.162 4.511 4.350 -0.000 0.000 0.275 1554 E C -1.750 174.933 176.600 0.137 0.000 0.936 1554 E CA -0.701 55.737 56.400 0.063 0.000 0.777 1554 E CB 0.926 30.655 29.700 0.048 0.000 1.108 1554 E HN 0.585 nan 8.360 nan 0.000 0.401 1555 W N 5.782 127.037 121.300 -0.075 0.000 2.316 1555 W HA 0.294 4.954 4.660 0.001 0.000 0.308 1555 W C -0.777 175.716 176.519 -0.044 0.000 1.106 1555 W CA -1.085 56.221 57.345 -0.065 0.000 1.262 1555 W CB 0.443 29.845 29.460 -0.096 0.000 1.233 1555 W HN 0.485 nan 8.180 nan 0.000 0.447 1556 R N 4.460 125.113 120.500 0.256 0.000 2.474 1556 R HA 0.403 4.743 4.340 -0.000 0.000 0.295 1556 R C -0.364 175.911 176.300 -0.043 0.000 0.980 1556 R CA -0.842 55.287 56.100 0.048 0.000 0.934 1556 R CB 1.824 32.166 30.300 0.069 0.000 1.101 1556 R HN 0.336 nan 8.270 nan 0.000 0.469 1557 Q N 1.272 121.000 119.800 -0.121 0.000 2.290 1557 Q HA 0.295 4.634 4.340 -0.000 0.000 0.269 1557 Q C 0.391 176.351 176.000 -0.067 0.000 1.016 1557 Q CA -0.126 55.604 55.803 -0.121 0.000 0.754 1557 Q CB 2.296 30.900 28.738 -0.224 0.000 1.247 1557 Q HN 0.928 nan 8.270 nan 0.000 0.451 1558 G N 2.166 110.947 108.800 -0.032 0.000 2.566 1558 G HA2 -0.470 3.489 3.960 -0.000 0.000 0.280 1558 G HA3 -0.470 3.489 3.960 -0.000 0.000 0.280 1558 G C 0.700 175.591 174.900 -0.016 0.000 1.225 1558 G CA 1.106 46.193 45.100 -0.021 0.000 0.966 1558 G HN 0.737 nan 8.290 nan 0.000 0.560 1559 R N -1.639 118.850 120.500 -0.017 0.000 2.062 1559 R HA 0.536 4.876 4.340 -0.000 0.000 0.226 1559 R C 3.186 179.477 176.300 -0.015 0.000 1.125 1559 R CA 3.852 59.945 56.100 -0.012 0.000 0.966 1559 R CB -1.058 29.235 30.300 -0.011 0.000 0.861 1559 R HN 2.382 nan 8.270 nan 0.000 0.433 1560 I N -1.312 119.244 120.570 -0.023 0.000 3.971 1560 I HA 0.740 4.910 4.170 -0.000 0.000 0.303 1560 I C 1.673 177.769 176.117 -0.034 0.000 1.233 1560 I CA 0.330 61.616 61.300 -0.023 0.000 1.346 1560 I CB -0.740 37.247 38.000 -0.022 0.000 1.273 1560 I HN 0.681 nan 8.210 nan 0.000 0.448 1561 A N 2.345 125.134 122.820 -0.051 0.000 2.488 1561 A HA 0.639 4.959 4.320 -0.000 0.000 0.249 1561 A C 0.615 178.146 177.584 -0.087 0.000 1.083 1561 A CA 0.291 52.282 52.037 -0.076 0.000 0.768 1561 A CB -0.215 18.724 19.000 -0.103 0.000 1.017 1561 A HN 1.001 nan 8.150 nan 0.000 0.496 1562 R N 0.639 121.089 120.500 -0.083 0.000 2.634 1562 R HA 0.676 5.015 4.340 -0.000 0.000 0.263 1562 R C -2.160 174.103 176.300 -0.061 0.000 1.060 1562 R CA -0.774 55.285 56.100 -0.069 0.000 0.898 1562 R CB 1.177 31.464 30.300 -0.022 0.000 1.253 1562 R HN 0.376 nan 8.270 nan 0.000 0.461 1563 V N 1.685 121.571 119.914 -0.046 0.000 2.789 1563 V HA 0.397 4.517 4.120 -0.000 0.000 0.311 1563 V C -0.340 175.756 176.094 0.004 0.000 1.073 1563 V CA -0.987 61.296 62.300 -0.028 0.000 0.921 1563 V CB 2.357 34.148 31.823 -0.054 0.000 1.009 1563 V HN 0.583 nan 8.190 nan 0.000 0.426 1564 V N 5.303 125.214 119.914 -0.006 0.000 2.461 1564 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 1564 V C -0.059 175.999 176.094 -0.060 0.000 1.047 1564 V CA -0.247 62.046 62.300 -0.011 0.000 0.955 1564 V CB 1.209 33.035 31.823 0.005 0.000 0.988 1564 V HN 0.565 nan 8.190 nan 0.000 0.471 1565 L N 6.027 127.179 121.223 -0.117 0.000 2.309 1565 L HA 0.657 4.997 4.340 -0.000 0.000 0.282 1565 L C -0.175 176.685 176.870 -0.016 0.000 1.036 1565 L CA -0.434 54.255 54.840 -0.251 0.000 0.806 1565 L CB 1.439 43.231 42.059 -0.444 0.000 1.220 1565 L HN 0.665 nan 8.230 nan 0.000 0.429 1566 Q N 0.710 120.587 119.800 0.130 0.000 2.511 1566 Q HA 0.237 4.577 4.340 -0.000 0.000 0.289 1566 Q C -0.607 175.477 176.000 0.140 0.000 1.021 1566 Q CA -0.959 54.912 55.803 0.113 0.000 0.785 1566 Q CB 2.070 30.858 28.738 0.083 0.000 1.472 1566 Q HN 0.405 nan 8.270 nan 0.000 0.411 1567 D N 0.547 120.983 120.400 0.060 0.000 2.144 1567 D HA -0.073 4.566 4.640 -0.000 0.000 0.199 1567 D C -0.343 175.941 176.300 -0.028 0.000 0.984 1567 D CA 1.198 55.203 54.000 0.009 0.000 0.834 1567 D CB 0.436 41.232 40.800 -0.006 0.000 0.955 1567 D HN 0.236 nan 8.370 nan 0.000 0.465 1568 E N -0.041 120.160 120.200 0.002 0.000 2.290 1568 E HA 0.481 4.831 4.350 -0.000 0.000 0.274 1568 E C -0.968 175.650 176.600 0.030 0.000 0.889 1568 E CA -0.817 55.576 56.400 -0.012 0.000 0.760 1568 E CB 2.548 32.240 29.700 -0.014 0.000 1.206 1568 E HN 0.334 nan 8.360 nan 0.000 0.419 1569 D N -0.571 119.852 120.400 0.037 0.000 2.970 1569 D HA 0.141 4.780 4.640 -0.000 0.000 0.344 1569 D C 1.123 177.462 176.300 0.065 0.000 1.365 1569 D CA -0.495 53.547 54.000 0.071 0.000 0.910 1569 D CB -0.383 40.495 40.800 0.131 0.000 1.445 1569 D HN 0.516 nan 8.370 nan 0.000 0.532 1570 I N -2.068 118.549 120.570 0.079 0.000 2.700 1570 I HA -0.092 4.078 4.170 -0.000 0.000 0.261 1570 I C 1.442 177.608 176.117 0.082 0.000 1.219 1570 I CA 1.839 63.180 61.300 0.069 0.000 1.463 1570 I CB -0.818 37.220 38.000 0.064 0.000 1.092 1570 I HN 0.475 nan 8.210 nan 0.000 0.452 1571 T N -2.085 112.544 114.554 0.124 0.000 3.100 1571 T HA 0.104 4.454 4.350 -0.000 0.000 0.253 1571 T C 0.896 175.694 174.700 0.165 0.000 1.118 1571 T CA 0.042 62.238 62.100 0.161 0.000 1.058 1571 T CB -0.843 68.179 68.868 0.257 0.000 0.953 1571 T HN 0.303 nan 8.240 nan 0.000 0.515 1572 T N 3.138 117.722 114.554 0.051 0.000 2.928 1572 T HA 0.476 4.826 4.350 -0.000 0.000 0.305 1572 T C 0.212 174.927 174.700 0.025 0.000 1.035 1572 T CA -0.105 61.975 62.100 -0.033 0.000 1.145 1572 T CB 0.609 69.433 68.868 -0.074 0.000 0.963 1572 T HN 0.670 nan 8.240 nan 0.000 0.545 1573 K N 4.016 124.436 120.400 0.033 0.000 2.248 1573 K HA 0.532 4.852 4.320 -0.000 0.000 0.281 1573 K C 0.468 177.070 176.600 0.004 0.000 1.054 1573 K CA -0.813 55.491 56.287 0.029 0.000 0.903 1573 K CB -0.192 32.334 32.500 0.044 0.000 1.077 1573 K HN 0.782 nan 8.250 nan 0.000 0.474 1580 R N 1.968 122.446 120.500 -0.036 0.000 2.389 1580 R HA 0.770 5.110 4.340 -0.000 0.000 0.295 1580 R C 0.437 176.684 176.300 -0.088 0.000 1.075 1580 R CA -0.160 55.911 56.100 -0.049 0.000 1.005 1580 R CB -0.258 30.020 30.300 -0.038 0.000 0.987 1580 R HN 0.707 nan 8.270 nan 0.000 0.452 1581 L N 2.759 123.933 121.223 -0.082 0.000 2.426 1581 L HA 0.158 4.497 4.340 -0.000 0.000 0.271 1581 L C 0.107 176.877 176.870 -0.167 0.000 1.169 1581 L CA -0.757 54.021 54.840 -0.103 0.000 0.836 1581 L CB 0.635 42.655 42.059 -0.065 0.000 1.112 1581 L HN 0.709 nan 8.230 nan 0.000 0.465 1582 N N 1.372 119.925 118.700 -0.245 0.000 2.492 1582 N HA 0.131 4.871 4.740 -0.000 0.000 0.262 1582 N C 0.083 175.509 175.510 -0.141 0.000 1.202 1582 N CA 0.001 52.805 53.050 -0.409 0.000 0.926 1582 N CB 0.898 39.081 38.487 -0.507 0.000 1.078 1582 N HN 0.675 nan 8.380 nan 0.000 0.454 1583 T N -2.019 112.481 114.554 -0.089 0.000 2.905 1583 T HA 0.448 4.798 4.350 -0.000 0.000 0.283 1583 T C 1.616 176.389 174.700 0.122 0.000 1.031 1583 T CA -0.890 61.221 62.100 0.018 0.000 1.002 1583 T CB 0.669 69.538 68.868 0.001 0.000 1.200 1583 T HN 0.237 nan 8.240 nan 0.000 0.560 1584 L N 0.581 121.850 121.223 0.077 0.000 2.046 1584 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 1584 L C 2.992 179.898 176.870 0.060 0.000 1.077 1584 L CA 1.787 56.660 54.840 0.056 0.000 0.747 1584 L CB -0.675 41.359 42.059 -0.041 0.000 0.896 1584 L HN 0.771 nan 8.230 nan 0.000 0.432 1585 M N -1.547 118.084 119.600 0.052 0.000 2.213 1585 M HA -0.226 4.254 4.480 -0.000 0.000 0.263 1585 M C 2.203 178.542 176.300 0.065 0.000 1.062 1585 M CA 1.969 57.303 55.300 0.056 0.000 1.105 1585 M CB -1.229 31.412 32.600 0.069 0.000 1.385 1585 M HN 0.189 nan 8.290 nan 0.000 0.417 1586 H N 0.458 119.498 119.070 -0.050 0.000 2.319 1586 H HA -0.198 4.357 4.556 -0.001 0.000 0.297 1586 H C 1.173 176.424 175.328 -0.128 0.000 1.097 1586 H CA 2.639 58.597 56.048 -0.149 0.000 1.285 1586 H CB -0.298 29.275 29.762 -0.315 0.000 1.368 1586 H HN 0.489 nan 8.280 nan 0.000 0.495 1587 Y N 0.550 120.919 120.300 0.115 0.000 2.546 1587 Y HA 0.045 4.595 4.550 0.000 0.000 0.287 1587 Y C 0.691 176.645 175.900 0.089 0.000 1.158 1587 Y CA 0.626 58.789 58.100 0.105 0.000 1.307 1587 Y CB 0.213 38.770 38.460 0.162 0.000 1.036 1587 Y HN 0.263 nan 8.280 nan 0.000 0.532 1588 Q N -0.749 119.135 119.800 0.140 0.000 2.478 1588 Q HA -0.163 4.177 4.340 -0.000 0.000 0.286 1588 Q C -0.465 175.533 176.000 -0.003 0.000 1.299 1588 Q CA 0.484 56.340 55.803 0.089 0.000 0.826 1588 Q CB -2.355 26.466 28.738 0.137 0.000 1.199 1588 Q HN 0.180 nan 8.270 nan 0.000 0.451 1589 V N 1.898 121.644 119.914 -0.280 0.000 2.493 1589 V HA 0.058 4.178 4.120 -0.000 0.000 0.292 1589 V C 1.228 177.151 176.094 -0.285 0.000 1.016 1589 V CA 0.768 62.638 62.300 -0.716 0.000 1.097 1589 V CB 1.070 32.392 31.823 -0.835 0.000 0.947 1589 V HN 0.471 nan 8.190 nan 0.000 0.479 1590 S N 2.983 118.599 115.700 -0.140 0.000 2.601 1590 S HA 0.264 4.734 4.470 -0.000 0.000 0.271 1590 S C -0.247 174.330 174.600 -0.038 0.000 1.305 1590 S CA -0.917 57.277 58.200 -0.009 0.000 1.022 1590 S CB 1.000 64.260 63.200 0.100 0.000 0.940 1590 S HN 0.781 nan 8.310 nan 0.000 0.525 1591 D N 0.323 120.715 120.400 -0.013 0.000 2.525 1591 D HA 0.101 4.741 4.640 -0.000 0.000 0.235 1591 D C 0.756 177.058 176.300 0.005 0.000 1.137 1591 D CA 0.784 54.778 54.000 -0.011 0.000 0.868 1591 D CB 0.201 41.002 40.800 0.002 0.000 1.180 1591 D HN 0.563 nan 8.370 nan 0.000 0.465 1592 R N 0.911 121.410 120.500 -0.003 0.000 3.951 1592 R HA -0.154 4.186 4.340 -0.000 0.000 0.352 1592 R C 0.491 176.812 176.300 0.036 0.000 1.178 1592 R CA 0.758 56.867 56.100 0.014 0.000 0.949 1592 R CB -3.060 27.253 30.300 0.021 0.000 1.452 1592 R HN 0.591 nan 8.270 nan 0.000 0.540 1593 S N -0.080 115.638 115.700 0.030 0.000 2.568 1593 S HA 0.344 4.813 4.470 -0.000 0.000 0.282 1593 S C 0.815 175.465 174.600 0.082 0.000 1.338 1593 S CA -0.172 58.086 58.200 0.097 0.000 1.045 1593 S CB 1.291 64.494 63.200 0.005 0.000 0.873 1593 S HN 0.335 nan 8.310 nan 0.000 0.516 1594 V N 4.254 124.262 119.914 0.157 0.000 2.461 1594 V HA 0.402 4.522 4.120 -0.000 0.000 0.275 1594 V C 0.331 176.517 176.094 0.154 0.000 1.047 1594 V CA -0.269 62.102 62.300 0.118 0.000 0.955 1594 V CB 0.638 32.523 31.823 0.102 0.000 0.988 1594 V HN 0.718 nan 8.190 nan 0.000 0.471 1595 V N 2.420 122.383 119.914 0.081 0.000 3.074 1595 V HA 1.093 5.213 4.120 -0.000 0.000 0.314 1595 V C -0.314 175.811 176.094 0.052 0.000 1.117 1595 V CA -0.785 61.559 62.300 0.073 0.000 1.014 1595 V CB 1.983 33.812 31.823 0.009 0.000 1.057 1595 V HN 1.113 nan 8.190 nan 0.000 0.438 1596 A N 2.064 124.913 122.820 0.050 0.000 2.515 1596 A HA 0.845 5.165 4.320 -0.000 0.000 0.298 1596 A C -1.268 176.338 177.584 0.037 0.000 1.059 1596 A CA -0.725 51.336 52.037 0.040 0.000 0.698 1596 A CB 1.790 20.814 19.000 0.039 0.000 1.289 1596 A HN 1.019 nan 8.150 nan 0.000 0.404 1597 L N 2.352 123.601 121.223 0.042 0.000 2.272 1597 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 1597 L C -0.415 176.481 176.870 0.044 0.000 1.032 1597 L CA -0.892 53.975 54.840 0.046 0.000 0.810 1597 L CB 1.462 43.561 42.059 0.067 0.000 1.205 1597 L HN 0.655 nan 8.230 nan 0.000 0.422 1598 V N 2.169 122.102 119.914 0.033 0.000 2.495 1598 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 1598 V C -2.571 173.536 176.094 0.022 0.000 1.031 1598 V CA -2.760 59.556 62.300 0.028 0.000 0.871 1598 V CB 1.407 33.243 31.823 0.022 0.000 0.988 1598 V HN 0.491 nan 8.190 nan 0.000 0.432 1599 P HA 0.184 nan 4.420 nan 0.000 0.267 1599 P C 0.019 177.324 177.300 0.008 0.000 1.209 1599 P CA 0.135 63.242 63.100 0.012 0.000 0.763 1599 P CB 0.340 32.047 31.700 0.013 0.000 0.816 1600 K N 0.000 120.403 120.400 0.005 0.000 2.780 1600 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1600 K CA 0.000 56.290 56.287 0.004 0.000 0.838 1600 K CB 0.000 32.501 32.500 0.002 0.000 1.064 1600 K HN 0.000 nan 8.250 nan 0.000 0.543