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 3isu_1_A DATA FIRST_RESID 1525 DATA SEQUENCE YFQXXXXQPS LHYTAAQLLE KGVLVEIEDL PASHFRNVIF DITPGDEAGK DATA SEQUENCE FEVNAKFLGV DMERFQLHYQ DLLQLQYEGV AVMKLFNKAK VNVNLLIFLL DATA SEQUENCE NKKFLR 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 1525 Y HA 0.000 nan 4.550 nan 0.000 0.201 1525 Y C 0.000 175.725 175.900 -0.291 0.000 1.272 1525 Y CA 0.000 57.937 58.100 -0.272 0.000 1.940 1525 Y CB 0.000 38.191 38.460 -0.448 0.000 1.050 1526 F N 3.319 123.277 119.950 0.013 0.000 2.471 1526 F HA 0.574 5.105 4.527 0.008 0.000 0.353 1526 F C 0.768 176.529 175.800 -0.064 0.000 1.113 1526 F CA 1.129 59.085 58.000 -0.075 0.000 1.262 1526 F CB 0.433 39.449 39.000 0.027 0.000 1.146 1526 F HN 0.302 nan 8.300 nan 0.000 0.578 1533 P HA 0.727 nan 4.420 nan 0.000 0.276 1533 P C -0.202 177.285 177.300 0.311 0.000 1.230 1533 P CA 0.378 63.589 63.100 0.185 0.000 0.776 1533 P CB 1.491 33.341 31.700 0.250 0.000 0.888 1534 S N 1.496 117.323 115.700 0.213 0.000 2.638 1534 S HA 0.733 5.208 4.470 0.009 0.000 0.274 1534 S C -1.285 173.362 174.600 0.078 0.000 1.157 1534 S CA -0.967 57.393 58.200 0.266 0.000 0.826 1534 S CB 1.136 64.439 63.200 0.172 0.000 1.139 1534 S HN 0.320 nan 8.310 nan 0.000 0.474 1535 L N 1.739 123.048 121.223 0.142 0.000 2.381 1535 L HA 0.540 4.885 4.340 0.009 0.000 0.274 1535 L C -1.209 175.658 176.870 -0.006 0.000 0.988 1535 L CA -0.570 54.247 54.840 -0.039 0.000 0.824 1535 L CB 1.965 44.079 42.059 0.091 0.000 1.263 1535 L HN 0.997 nan 8.230 nan 0.000 0.410 1536 H N 2.900 121.754 119.070 -0.361 0.000 2.800 1536 H HA 0.579 5.138 4.556 0.006 0.000 0.322 1536 H C -1.829 173.248 175.328 -0.418 0.000 0.979 1536 H CA -0.223 55.687 56.048 -0.231 0.000 1.277 1536 H CB 0.879 30.547 29.762 -0.157 0.000 1.484 1536 H HN 0.344 nan 8.280 nan 0.000 0.512 1537 Y N 1.947 122.168 120.300 -0.131 0.000 2.492 1537 Y HA 0.273 4.823 4.550 0.000 0.000 0.346 1537 Y C 0.221 176.085 175.900 -0.060 0.000 0.997 1537 Y CA -0.845 57.225 58.100 -0.050 0.000 1.025 1537 Y CB 2.081 40.558 38.460 0.028 0.000 1.263 1537 Y HN 0.711 nan 8.280 nan 0.000 0.454 1538 T N -1.559 113.082 114.554 0.145 0.000 2.849 1538 T HA 0.488 4.844 4.350 0.009 0.000 0.284 1538 T C 1.307 176.110 174.700 0.171 0.000 1.004 1538 T CA -0.064 62.080 62.100 0.074 0.000 1.021 1538 T CB 1.400 70.298 68.868 0.050 0.000 1.013 1538 T HN 0.811 nan 8.240 nan 0.000 0.527 1539 A N 1.298 124.184 122.820 0.109 0.000 1.948 1539 A HA 0.090 4.415 4.320 0.009 0.000 0.220 1539 A C 2.622 180.261 177.584 0.092 0.000 1.177 1539 A CA 2.025 54.101 52.037 0.065 0.000 0.636 1539 A CB -1.539 17.304 19.000 -0.262 0.000 0.815 1539 A HN 1.266 nan 8.150 nan 0.000 0.449 1540 A N -0.931 121.999 122.820 0.183 0.000 1.930 1540 A HA -0.165 4.160 4.320 0.009 0.000 0.217 1540 A C 2.110 179.771 177.584 0.127 0.000 1.175 1540 A CA 1.538 53.709 52.037 0.224 0.000 0.627 1540 A CB -0.489 18.620 19.000 0.182 0.000 0.815 1540 A HN 0.651 nan 8.150 nan 0.000 0.443 1541 Q N -0.358 119.505 119.800 0.104 0.000 2.079 1541 Q HA -0.052 4.293 4.340 0.009 0.000 0.200 1541 Q C 2.021 177.987 176.000 -0.057 0.000 0.974 1541 Q CA 1.333 57.169 55.803 0.055 0.000 0.840 1541 Q CB -0.308 28.524 28.738 0.157 0.000 0.898 1541 Q HN 0.657 nan 8.270 nan 0.000 0.430 1542 L N 0.205 121.392 121.223 -0.060 0.000 2.141 1542 L HA -0.179 4.166 4.340 0.009 0.000 0.209 1542 L C 2.337 179.165 176.870 -0.070 0.000 1.094 1542 L CA 0.412 55.168 54.840 -0.141 0.000 0.763 1542 L CB -0.358 41.606 42.059 -0.159 0.000 0.908 1542 L HN 0.273 nan 8.230 nan 0.000 0.437 1543 L N 0.033 121.265 121.223 0.015 0.000 2.017 1543 L HA -0.205 4.141 4.340 0.009 0.000 0.208 1543 L C 2.610 179.503 176.870 0.038 0.000 1.073 1543 L CA 1.752 56.634 54.840 0.069 0.000 0.745 1543 L CB -0.587 41.597 42.059 0.209 0.000 0.894 1543 L HN 0.190 nan 8.230 nan 0.000 0.432 1544 E N 0.138 120.355 120.200 0.028 0.000 2.153 1544 E HA -0.245 4.110 4.350 0.009 0.000 0.194 1544 E C 1.937 178.530 176.600 -0.012 0.000 0.988 1544 E CA 1.216 57.624 56.400 0.013 0.000 0.811 1544 E CB 0.057 29.767 29.700 0.017 0.000 0.746 1544 E HN 0.561 nan 8.360 nan 0.000 0.466 1545 K N -1.192 119.179 120.400 -0.047 0.000 2.418 1545 K HA 0.043 4.368 4.320 0.009 0.000 0.195 1545 K C 1.189 177.771 176.600 -0.030 0.000 1.035 1545 K CA 0.534 56.787 56.287 -0.057 0.000 1.003 1545 K CB 0.271 32.686 32.500 -0.142 0.000 0.793 1545 K HN 0.264 nan 8.250 nan 0.000 0.494 1546 G N 0.557 109.342 108.800 -0.025 0.000 2.176 1546 G HA2 -0.265 3.700 3.960 0.009 0.000 0.253 1546 G HA3 -0.265 3.700 3.960 0.009 0.000 0.253 1546 G C 0.901 175.785 174.900 -0.026 0.000 0.979 1546 G CA 0.386 45.477 45.100 -0.015 0.000 0.641 1546 G HN 0.130 nan 8.290 nan 0.000 0.530 1547 V N -0.136 119.746 119.914 -0.053 0.000 2.379 1547 V HA 0.190 4.315 4.120 0.009 0.000 0.245 1547 V C 1.531 177.575 176.094 -0.083 0.000 1.044 1547 V CA 1.764 64.019 62.300 -0.076 0.000 1.036 1547 V CB -0.232 31.514 31.823 -0.130 0.000 0.664 1547 V HN 0.453 nan 8.190 nan 0.000 0.453 1548 L N -0.643 120.530 121.223 -0.083 0.000 2.312 1548 L HA 0.348 4.693 4.340 0.009 0.000 0.281 1548 L C 0.633 177.502 176.870 -0.002 0.000 1.070 1548 L CA 0.670 55.467 54.840 -0.071 0.000 0.805 1548 L CB 1.642 43.638 42.059 -0.106 0.000 1.174 1548 L HN -0.112 nan 8.230 nan 0.000 0.434 1549 V N 3.070 122.992 119.914 0.014 0.000 2.690 1549 V HA 0.249 4.374 4.120 0.009 0.000 0.240 1549 V C 0.187 176.343 176.094 0.103 0.000 1.078 1549 V CA 0.935 63.265 62.300 0.050 0.000 1.102 1549 V CB -0.102 31.740 31.823 0.032 0.000 0.800 1549 V HN 0.930 nan 8.190 nan 0.000 0.479 1550 E N -0.655 119.603 120.200 0.098 0.000 2.401 1550 E HA 0.507 4.862 4.350 0.009 0.000 0.280 1550 E C -1.712 174.958 176.600 0.116 0.000 1.039 1550 E CA -0.768 55.730 56.400 0.164 0.000 0.814 1550 E CB 1.782 31.568 29.700 0.143 0.000 1.275 1550 E HN 0.146 nan 8.360 nan 0.000 0.448 1551 I N 1.630 122.314 120.570 0.190 0.000 2.439 1551 I HA 0.242 4.418 4.170 0.009 0.000 0.283 1551 I C -0.127 176.117 176.117 0.211 0.000 1.023 1551 I CA -0.759 60.640 61.300 0.165 0.000 1.100 1551 I CB 1.709 39.764 38.000 0.091 0.000 1.238 1551 I HN 0.593 nan 8.210 nan 0.000 0.445 1552 E N 5.983 126.276 120.200 0.154 0.000 2.465 1552 E HA -0.072 4.283 4.350 0.009 0.000 0.260 1552 E C -0.257 176.418 176.600 0.124 0.000 0.980 1552 E CA 0.522 56.995 56.400 0.122 0.000 0.927 1552 E CB 0.420 30.170 29.700 0.083 0.000 0.934 1552 E HN 0.562 nan 8.360 nan 0.000 0.459 1553 D N 1.613 122.079 120.400 0.110 0.000 3.012 1553 D HA -0.231 4.414 4.640 0.009 0.000 0.222 1553 D C -0.723 175.646 176.300 0.116 0.000 1.167 1553 D CA 0.642 54.697 54.000 0.091 0.000 0.854 1553 D CB -1.012 39.824 40.800 0.061 0.000 1.107 1553 D HN 0.173 nan 8.370 nan 0.000 0.421 1554 L N 0.397 121.733 121.223 0.189 0.000 2.372 1554 L HA 0.467 4.813 4.340 0.009 0.000 0.274 1554 L C -2.391 174.655 176.870 0.292 0.000 0.988 1554 L CA -1.566 53.420 54.840 0.243 0.000 0.833 1554 L CB 1.728 43.987 42.059 0.333 0.000 1.236 1554 L HN -0.348 nan 8.230 nan 0.000 0.410 1555 P HA 0.150 nan 4.420 nan 0.000 0.266 1555 P C 0.344 177.582 177.300 -0.104 0.000 1.195 1555 P CA 0.089 63.252 63.100 0.105 0.000 0.768 1555 P CB 0.896 32.703 31.700 0.178 0.000 0.838 1556 A N 3.059 125.573 122.820 -0.510 0.000 1.958 1556 A HA -0.257 4.069 4.320 0.009 0.000 0.221 1556 A C 2.138 179.334 177.584 -0.647 0.000 1.178 1556 A CA 2.494 53.832 52.037 -1.165 0.000 0.642 1556 A CB -1.725 16.862 19.000 -0.688 0.000 0.816 1556 A HN 0.635 nan 8.150 nan 0.000 0.453 1557 S N -1.296 114.213 115.700 -0.319 0.000 2.469 1557 S HA -0.172 4.304 4.470 0.009 0.000 0.238 1557 S C 1.477 175.915 174.600 -0.271 0.000 0.998 1557 S CA 1.217 59.255 58.200 -0.271 0.000 0.957 1557 S CB -0.721 62.301 63.200 -0.296 0.000 0.764 1557 S HN 0.733 nan 8.310 nan 0.000 0.514 1558 H N -0.531 118.545 119.070 0.010 0.000 2.539 1558 H HA 0.268 4.829 4.556 0.009 0.000 0.269 1558 H C 0.715 176.181 175.328 0.229 0.000 0.980 1558 H CA -0.017 56.096 56.048 0.108 0.000 1.152 1558 H CB -0.107 29.730 29.762 0.126 0.000 1.407 1558 H HN 0.403 nan 8.280 nan 0.000 0.564 1559 F N 1.595 121.578 119.950 0.055 0.000 2.269 1559 F HA -0.076 4.455 4.527 0.007 0.000 0.301 1559 F C 2.246 178.035 175.800 -0.017 0.000 1.082 1559 F CA 0.656 58.664 58.000 0.014 0.000 1.360 1559 F CB -0.365 38.652 39.000 0.028 0.000 1.041 1559 F HN 0.076 nan 8.300 nan 0.000 0.512 1560 R N 0.030 120.634 120.500 0.174 0.000 2.200 1560 R HA -0.158 4.187 4.340 0.009 0.000 0.234 1560 R C 0.711 177.032 176.300 0.034 0.000 1.127 1560 R CA 1.435 57.584 56.100 0.082 0.000 0.989 1560 R CB -0.586 29.744 30.300 0.051 0.000 0.869 1560 R HN 0.342 nan 8.270 nan 0.000 0.459 1561 N N -0.386 118.337 118.700 0.038 0.000 2.321 1561 N HA 0.111 4.857 4.740 0.009 0.000 0.242 1561 N C -1.363 174.078 175.510 -0.115 0.000 1.141 1561 N CA -0.194 52.853 53.050 -0.005 0.000 0.864 1561 N CB 1.334 39.858 38.487 0.062 0.000 1.100 1561 N HN -0.135 nan 8.380 nan 0.000 0.510 1562 V N 1.547 121.325 119.914 -0.226 0.000 2.487 1562 V HA 0.466 4.591 4.120 0.009 0.000 0.298 1562 V C -0.574 175.179 176.094 -0.569 0.000 1.028 1562 V CA -0.724 61.231 62.300 -0.576 0.000 0.860 1562 V CB 1.573 32.891 31.823 -0.842 0.000 0.991 1562 V HN 0.047 nan 8.190 nan 0.000 0.427 1563 I N 5.311 125.488 120.570 -0.655 0.000 2.436 1563 I HA 0.535 4.711 4.170 0.009 0.000 0.289 1563 I C -0.800 174.929 176.117 -0.647 0.000 1.010 1563 I CA -0.038 60.960 61.300 -0.503 0.000 1.098 1563 I CB 1.706 39.518 38.000 -0.313 0.000 1.266 1563 I HN 0.348 nan 8.210 nan 0.000 0.434 1564 F N 3.762 123.608 119.950 -0.174 0.000 2.443 1564 F HA 0.505 5.036 4.527 0.007 0.000 0.335 1564 F C 0.107 175.885 175.800 -0.036 0.000 1.104 1564 F CA -0.588 57.392 58.000 -0.033 0.000 1.013 1564 F CB 1.298 40.334 39.000 0.059 0.000 1.136 1564 F HN 0.333 nan 8.300 nan 0.000 0.470 1565 D N 4.408 124.945 120.400 0.227 0.000 2.593 1565 D HA 0.465 5.110 4.640 0.009 0.000 0.251 1565 D C -0.677 175.755 176.300 0.220 0.000 1.140 1565 D CA -0.089 54.032 54.000 0.202 0.000 0.855 1565 D CB 2.536 43.449 40.800 0.187 0.000 1.267 1565 D HN 0.314 nan 8.370 nan 0.000 0.532 1566 I N 1.858 122.571 120.570 0.239 0.000 2.436 1566 I HA 0.288 4.463 4.170 0.009 0.000 0.289 1566 I C 0.204 176.500 176.117 0.298 0.000 1.010 1566 I CA -0.537 60.908 61.300 0.241 0.000 1.098 1566 I CB 2.088 40.251 38.000 0.272 0.000 1.266 1566 I HN 0.255 nan 8.210 nan 0.000 0.434 1567 T N 2.938 117.583 114.554 0.151 0.000 2.906 1567 T HA 0.579 4.934 4.350 0.009 0.000 0.295 1567 T C -2.953 171.679 174.700 -0.114 0.000 1.075 1567 T CA -2.455 59.692 62.100 0.077 0.000 1.005 1567 T CB 1.994 70.904 68.868 0.070 0.000 1.136 1567 T HN 0.131 nan 8.240 nan 0.000 0.498 1568 P HA 0.363 nan 4.420 nan 0.000 0.271 1568 P C 0.477 177.596 177.300 -0.303 0.000 1.216 1568 P CA 0.065 62.902 63.100 -0.438 0.000 0.776 1568 P CB 0.404 31.891 31.700 -0.356 0.000 0.881 1569 G N 1.676 110.240 108.800 -0.393 0.000 2.543 1569 G HA2 0.232 4.197 3.960 0.009 0.000 0.267 1569 G HA3 0.232 4.197 3.960 0.009 0.000 0.267 1569 G C -0.007 174.771 174.900 -0.203 0.000 1.406 1569 G CA -0.385 44.562 45.100 -0.256 0.000 1.048 1569 G HN 0.528 nan 8.290 nan 0.000 0.548 1570 D N -1.147 119.168 120.400 -0.141 0.000 2.427 1570 D HA 0.158 4.803 4.640 0.009 0.000 0.224 1570 D C 0.218 176.468 176.300 -0.082 0.000 1.157 1570 D CA 0.009 53.954 54.000 -0.093 0.000 0.828 1570 D CB 0.247 41.016 40.800 -0.053 0.000 0.974 1570 D HN 0.447 nan 8.370 nan 0.000 0.498 1571 E N -0.620 119.512 120.200 -0.114 0.000 2.412 1571 E HA 0.580 4.935 4.350 0.009 0.000 0.279 1571 E C -1.127 175.392 176.600 -0.136 0.000 0.984 1571 E CA -1.321 55.031 56.400 -0.080 0.000 0.788 1571 E CB 1.933 31.627 29.700 -0.009 0.000 1.277 1571 E HN 0.098 nan 8.360 nan 0.000 0.455 1572 A N 0.587 123.349 122.820 -0.097 0.000 2.546 1572 A HA 0.405 4.731 4.320 0.009 0.000 0.243 1572 A C 1.209 178.725 177.584 -0.113 0.000 1.063 1572 A CA 1.220 53.188 52.037 -0.116 0.000 0.757 1572 A CB -0.781 18.183 19.000 -0.061 0.000 0.991 1572 A HN 0.959 nan 8.150 nan 0.000 0.503 1573 G N 1.279 109.952 108.800 -0.211 0.000 2.184 1573 G HA2 -0.269 3.696 3.960 0.009 0.000 0.264 1573 G HA3 -0.269 3.696 3.960 0.009 0.000 0.264 1573 G C 0.293 175.064 174.900 -0.215 0.000 0.975 1573 G CA 0.901 45.936 45.100 -0.108 0.000 0.642 1573 G HN 1.045 nan 8.290 nan 0.000 0.536 1574 K N -0.158 119.950 120.400 -0.487 0.000 2.159 1574 K HA 0.716 5.041 4.320 0.009 0.000 0.266 1574 K C -0.928 175.154 176.600 -0.864 0.000 0.975 1574 K CA -0.825 55.136 56.287 -0.545 0.000 0.865 1574 K CB 0.506 32.772 32.500 -0.389 0.000 1.087 1574 K HN 0.001 nan 8.250 nan 0.000 0.446 1575 F N 1.659 121.420 119.950 -0.314 0.000 2.556 1575 F HA 0.264 4.797 4.527 0.009 0.000 0.314 1575 F C -0.119 175.501 175.800 -0.300 0.000 1.106 1575 F CA -0.840 56.977 58.000 -0.305 0.000 0.911 1575 F CB 2.051 40.886 39.000 -0.276 0.000 1.190 1575 F HN 0.498 nan 8.300 nan 0.000 0.448 1576 E N 2.361 122.510 120.200 -0.084 0.000 2.174 1576 E HA 0.573 4.929 4.350 0.009 0.000 0.282 1576 E C -1.583 174.952 176.600 -0.108 0.000 0.992 1576 E CA -0.526 55.795 56.400 -0.131 0.000 0.803 1576 E CB 1.299 30.952 29.700 -0.078 0.000 1.090 1576 E HN 0.457 nan 8.360 nan 0.000 0.396 1577 V N 5.579 125.325 119.914 -0.280 0.000 2.370 1577 V HA 0.340 4.465 4.120 0.009 0.000 0.283 1577 V C -0.016 176.138 176.094 0.100 0.000 1.023 1577 V CA -0.917 61.299 62.300 -0.140 0.000 0.857 1577 V CB 1.347 32.930 31.823 -0.400 0.000 0.985 1577 V HN 0.691 nan 8.190 nan 0.000 0.443 1578 N N 2.515 121.356 118.700 0.235 0.000 2.404 1578 N HA 0.885 5.630 4.740 0.009 0.000 0.297 1578 N C -0.563 175.106 175.510 0.265 0.000 1.163 1578 N CA -0.255 52.951 53.050 0.260 0.000 0.864 1578 N CB 2.560 41.136 38.487 0.148 0.000 1.247 1578 N HN 0.835 nan 8.380 nan 0.000 0.510 1579 A N -0.139 122.730 122.820 0.082 0.000 2.606 1579 A HA 0.566 4.892 4.320 0.009 0.000 0.293 1579 A C -1.259 176.217 177.584 -0.180 0.000 1.082 1579 A CA -0.644 51.270 52.037 -0.205 0.000 0.685 1579 A CB 1.604 20.272 19.000 -0.552 0.000 1.284 1579 A HN 0.319 nan 8.150 nan 0.000 0.408 1580 K N 1.251 121.507 120.400 -0.239 0.000 2.579 1580 K HA 0.632 4.957 4.320 0.009 0.000 0.250 1580 K C -2.105 174.405 176.600 -0.149 0.000 0.952 1580 K CA -0.346 55.873 56.287 -0.115 0.000 0.857 1580 K CB 0.636 33.082 32.500 -0.091 0.000 1.123 1580 K HN 0.604 nan 8.250 nan 0.000 0.433 1581 F N 4.569 124.351 119.950 -0.281 0.000 2.361 1581 F HA 0.422 4.956 4.527 0.012 0.000 0.364 1581 F C 1.072 176.793 175.800 -0.133 0.000 1.120 1581 F CA -0.688 57.170 58.000 -0.236 0.000 1.102 1581 F CB 1.034 39.897 39.000 -0.228 0.000 1.183 1581 F HN 0.540 nan 8.300 nan 0.000 0.476 1582 L N 4.500 125.725 121.223 0.002 0.000 3.660 1582 L HA -0.318 4.027 4.340 0.009 0.000 0.440 1582 L C 1.144 178.025 176.870 0.017 0.000 1.262 1582 L CA 0.738 55.591 54.840 0.022 0.000 0.837 1582 L CB -2.074 40.004 42.059 0.032 0.000 1.689 1582 L HN 1.125 nan 8.230 nan 0.000 0.890 1583 G N -1.893 106.907 108.800 0.001 0.000 2.199 1583 G HA2 -0.276 3.689 3.960 0.009 0.000 0.254 1583 G HA3 -0.276 3.689 3.960 0.009 0.000 0.254 1583 G C 0.157 175.058 174.900 0.003 0.000 0.982 1583 G CA 0.051 45.152 45.100 0.002 0.000 0.632 1583 G HN 0.354 nan 8.290 nan 0.000 0.529 1584 V N 2.355 122.275 119.914 0.010 0.000 2.370 1584 V HA 0.377 4.502 4.120 0.009 0.000 0.279 1584 V C -0.086 176.004 176.094 -0.007 0.000 1.029 1584 V CA -1.147 61.154 62.300 0.002 0.000 0.870 1584 V CB 1.580 33.401 31.823 -0.004 0.000 0.984 1584 V HN 0.259 nan 8.190 nan 0.000 0.451 1585 D N 5.690 126.085 120.400 -0.008 0.000 2.417 1585 D HA 0.187 4.832 4.640 0.009 0.000 0.250 1585 D C 0.093 176.384 176.300 -0.015 0.000 1.166 1585 D CA 0.158 54.154 54.000 -0.006 0.000 0.881 1585 D CB 0.912 41.719 40.800 0.011 0.000 1.164 1585 D HN 0.242 nan 8.370 nan 0.000 0.467 1586 M N 1.047 120.628 119.600 -0.032 0.000 2.444 1586 M HA 0.203 4.689 4.480 0.009 0.000 0.319 1586 M C 0.434 176.816 176.300 0.137 0.000 1.183 1586 M CA -0.889 54.399 55.300 -0.020 0.000 1.032 1586 M CB 0.587 33.026 32.600 -0.268 0.000 1.569 1586 M HN 0.167 nan 8.290 nan 0.000 0.468 1587 E N 1.411 121.737 120.200 0.209 0.000 2.366 1587 E HA 0.105 4.461 4.350 0.009 0.000 0.266 1587 E C -0.479 176.358 176.600 0.395 0.000 1.015 1587 E CA 0.205 56.746 56.400 0.235 0.000 0.906 1587 E CB 0.331 30.140 29.700 0.183 0.000 0.979 1587 E HN 0.345 nan 8.360 nan 0.000 0.443 1588 R N 3.134 123.804 120.500 0.284 0.000 2.638 1588 R HA 0.127 4.472 4.340 0.009 0.000 0.268 1588 R C -0.275 176.218 176.300 0.322 0.000 1.006 1588 R CA 0.700 56.958 56.100 0.263 0.000 1.088 1588 R CB 0.110 30.491 30.300 0.135 0.000 0.950 1588 R HN 0.544 nan 8.270 nan 0.000 0.419 1589 F N -0.581 119.424 119.950 0.092 0.000 2.726 1589 F HA 0.457 4.990 4.527 0.009 0.000 0.324 1589 F C -1.518 174.280 175.800 -0.002 0.000 1.140 1589 F CA -1.322 56.682 58.000 0.006 0.000 0.964 1589 F CB 1.404 40.350 39.000 -0.091 0.000 1.399 1589 F HN 0.149 nan 8.300 nan 0.000 0.491 1590 Q N 2.319 122.108 119.800 -0.018 0.000 2.333 1590 Q HA 0.509 4.855 4.340 0.009 0.000 0.268 1590 Q C -1.261 174.705 176.000 -0.056 0.000 1.007 1590 Q CA -0.471 55.244 55.803 -0.146 0.000 0.810 1590 Q CB 2.572 31.277 28.738 -0.055 0.000 1.264 1590 Q HN 0.753 nan 8.270 nan 0.000 0.452 1591 L N 3.201 124.324 121.223 -0.166 0.000 2.295 1591 L HA 0.409 4.754 4.340 0.009 0.000 0.285 1591 L C -0.110 176.716 176.870 -0.073 0.000 1.035 1591 L CA -0.535 54.317 54.840 0.019 0.000 0.806 1591 L CB 0.895 42.986 42.059 0.054 0.000 1.214 1591 L HN 0.468 nan 8.230 nan 0.000 0.426 1592 H N 3.056 122.228 119.070 0.170 0.000 2.481 1592 H HA 0.044 4.606 4.556 0.010 0.000 0.333 1592 H C -0.037 175.422 175.328 0.219 0.000 1.066 1592 H CA -0.393 55.761 56.048 0.177 0.000 1.209 1592 H CB 1.859 31.682 29.762 0.101 0.000 1.445 1592 H HN 0.598 nan 8.280 nan 0.000 0.488 1593 Y N 2.893 123.358 120.300 0.275 0.000 2.207 1593 Y HA -0.319 4.235 4.550 0.008 0.000 0.287 1593 Y C 2.526 178.520 175.900 0.156 0.000 1.156 1593 Y CA 2.027 60.263 58.100 0.227 0.000 1.182 1593 Y CB 0.334 38.953 38.460 0.266 0.000 0.979 1593 Y HN 0.537 nan 8.280 nan 0.000 0.521 1594 Q N 0.475 120.449 119.800 0.290 0.000 2.167 1594 Q HA -0.166 4.179 4.340 0.009 0.000 0.202 1594 Q C 1.546 177.590 176.000 0.074 0.000 0.970 1594 Q CA 2.088 57.987 55.803 0.161 0.000 0.855 1594 Q CB -0.326 28.488 28.738 0.127 0.000 0.911 1594 Q HN 0.458 nan 8.270 nan 0.000 0.438 1595 D N -0.343 120.115 120.400 0.096 0.000 2.117 1595 D HA -0.125 4.520 4.640 0.009 0.000 0.198 1595 D C 1.832 178.144 176.300 0.021 0.000 0.982 1595 D CA 1.014 55.050 54.000 0.061 0.000 0.828 1595 D CB -0.143 40.718 40.800 0.101 0.000 0.967 1595 D HN 0.312 nan 8.370 nan 0.000 0.464 1596 L N 0.360 121.571 121.223 -0.020 0.000 2.046 1596 L HA -0.137 4.208 4.340 0.009 0.000 0.208 1596 L C 2.590 179.398 176.870 -0.103 0.000 1.077 1596 L CA 0.691 55.476 54.840 -0.091 0.000 0.747 1596 L CB -0.424 41.512 42.059 -0.204 0.000 0.896 1596 L HN 0.043 nan 8.230 nan 0.000 0.432 1597 L N -0.543 120.602 121.223 -0.130 0.000 2.083 1597 L HA -0.243 4.103 4.340 0.009 0.000 0.209 1597 L C 2.692 179.584 176.870 0.038 0.000 1.083 1597 L CA 1.120 55.934 54.840 -0.045 0.000 0.752 1597 L CB -0.461 41.598 42.059 -0.000 0.000 0.899 1597 L HN 0.325 nan 8.230 nan 0.000 0.433 1598 Q N 0.592 120.411 119.800 0.031 0.000 2.079 1598 Q HA -0.159 4.187 4.340 0.009 0.000 0.200 1598 Q C 2.174 178.232 176.000 0.098 0.000 0.974 1598 Q CA 1.589 57.431 55.803 0.065 0.000 0.840 1598 Q CB -0.275 28.481 28.738 0.030 0.000 0.898 1598 Q HN 0.436 nan 8.270 nan 0.000 0.430 1599 L N 0.157 121.410 121.223 0.049 0.000 2.012 1599 L HA -0.245 4.101 4.340 0.009 0.000 0.210 1599 L C 2.731 179.625 176.870 0.041 0.000 1.073 1599 L CA 2.013 56.875 54.840 0.037 0.000 0.748 1599 L CB -0.630 41.435 42.059 0.010 0.000 0.891 1599 L HN 0.443 nan 8.230 nan 0.000 0.431 1600 Q N -0.735 119.088 119.800 0.038 0.000 2.124 1600 Q HA -0.279 4.067 4.340 0.009 0.000 0.202 1600 Q C 2.266 178.302 176.000 0.061 0.000 0.977 1600 Q CA 1.858 57.681 55.803 0.033 0.000 0.850 1600 Q CB -0.220 28.530 28.738 0.021 0.000 0.901 1600 Q HN 0.503 nan 8.270 nan 0.000 0.429 1601 Y N 1.220 121.513 120.300 -0.012 0.000 2.242 1601 Y HA -0.136 4.419 4.550 0.008 0.000 0.291 1601 Y C 1.419 177.317 175.900 -0.005 0.000 1.137 1601 Y CA 1.854 59.952 58.100 -0.004 0.000 1.181 1601 Y CB 0.164 38.625 38.460 0.001 0.000 0.989 1601 Y HN 0.178 nan 8.280 nan 0.000 0.527 1602 E N -0.574 119.666 120.200 0.066 0.000 2.482 1602 E HA 0.078 4.433 4.350 0.009 0.000 0.196 1602 E C 1.335 177.906 176.600 -0.048 0.000 1.047 1602 E CA 0.536 56.938 56.400 0.004 0.000 0.869 1602 E CB -0.194 29.543 29.700 0.061 0.000 0.836 1602 E HN 0.630 nan 8.360 nan 0.000 0.520 1603 G N 1.070 109.837 108.800 -0.055 0.000 2.147 1603 G HA2 -0.265 3.700 3.960 0.009 0.000 0.244 1603 G HA3 -0.265 3.700 3.960 0.009 0.000 0.244 1603 G C 0.192 175.075 174.900 -0.028 0.000 1.005 1603 G CA 0.090 45.159 45.100 -0.052 0.000 0.713 1603 G HN 0.156 nan 8.290 nan 0.000 0.515 1604 V N 0.476 120.382 119.914 -0.013 0.000 2.488 1604 V HA 0.554 4.679 4.120 0.009 0.000 0.277 1604 V C 1.538 177.625 176.094 -0.011 0.000 1.046 1604 V CA 0.611 62.906 62.300 -0.009 0.000 0.986 1604 V CB 1.161 32.983 31.823 -0.001 0.000 0.989 1604 V HN 0.754 nan 8.190 nan 0.000 0.475 1605 A N 5.088 127.901 122.820 -0.012 0.000 1.935 1605 A HA 0.302 4.627 4.320 0.009 0.000 0.214 1605 A C 0.841 178.418 177.584 -0.012 0.000 1.178 1605 A CA 1.303 53.332 52.037 -0.013 0.000 0.640 1605 A CB 0.117 19.110 19.000 -0.012 0.000 0.825 1605 A HN 1.133 nan 8.150 nan 0.000 0.447 1606 V N -2.804 117.105 119.914 -0.009 0.000 3.040 1606 V HA 0.816 4.941 4.120 0.009 0.000 0.312 1606 V C -0.716 175.372 176.094 -0.009 0.000 1.115 1606 V CA -0.831 61.464 62.300 -0.008 0.000 0.998 1606 V CB 1.613 33.435 31.823 -0.002 0.000 1.042 1606 V HN 0.672 nan 8.190 nan 0.000 0.433 1607 M N 1.433 121.027 119.600 -0.011 0.000 2.572 1607 M HA 0.719 5.205 4.480 0.009 0.000 0.299 1607 M C -1.161 175.128 176.300 -0.018 0.000 1.205 1607 M CA -0.673 54.618 55.300 -0.015 0.000 0.876 1607 M CB 2.570 35.163 32.600 -0.011 0.000 1.728 1607 M HN 0.586 nan 8.290 nan 0.000 0.458 1608 K N 2.774 123.152 120.400 -0.036 0.000 2.185 1608 K HA 0.692 5.018 4.320 0.009 0.000 0.269 1608 K C -1.467 175.069 176.600 -0.106 0.000 0.987 1608 K CA -0.528 55.735 56.287 -0.040 0.000 0.865 1608 K CB 1.662 34.138 32.500 -0.040 0.000 1.090 1608 K HN 0.686 nan 8.250 nan 0.000 0.450 1609 L N 3.443 124.628 121.223 -0.064 0.000 2.346 1609 L HA 0.435 4.780 4.340 0.009 0.000 0.274 1609 L C -0.231 176.590 176.870 -0.083 0.000 1.007 1609 L CA -0.935 53.770 54.840 -0.225 0.000 0.818 1609 L CB 0.715 42.801 42.059 0.045 0.000 1.284 1609 L HN 0.656 nan 8.230 nan 0.000 0.424 1610 F N 1.275 121.095 119.950 -0.216 0.000 3.048 1610 F HA -0.329 4.203 4.527 0.008 0.000 0.269 1610 F C 1.417 177.116 175.800 -0.169 0.000 0.960 1610 F CA 1.239 59.127 58.000 -0.188 0.000 0.909 1610 F CB -2.474 36.438 39.000 -0.147 0.000 0.837 1610 F HN 0.916 nan 8.300 nan 0.000 0.768 1611 N N -1.115 117.546 118.700 -0.065 0.000 2.282 1611 N HA -0.386 4.359 4.740 0.009 0.000 0.222 1611 N C 1.294 176.808 175.510 0.006 0.000 0.937 1611 N CA 2.207 55.232 53.050 -0.041 0.000 2.775 1611 N CB -1.298 37.163 38.487 -0.043 0.000 0.817 1611 N HN 0.635 nan 8.380 nan 0.000 0.463 1612 K N -0.010 120.421 120.400 0.052 0.000 2.402 1612 K HA 0.609 4.934 4.320 0.009 0.000 0.204 1612 K C 0.390 177.075 176.600 0.142 0.000 1.056 1612 K CA 0.544 56.880 56.287 0.082 0.000 1.069 1612 K CB 1.240 33.786 32.500 0.076 0.000 0.888 1612 K HN 0.861 nan 8.250 nan 0.000 0.546 1613 A N 2.067 125.009 122.820 0.203 0.000 2.260 1613 A HA 0.323 4.649 4.320 0.009 0.000 0.308 1613 A C -0.633 177.021 177.584 0.116 0.000 1.254 1613 A CA -0.304 51.867 52.037 0.223 0.000 0.874 1613 A CB 0.297 19.561 19.000 0.439 0.000 1.153 1613 A HN 0.036 nan 8.150 nan 0.000 0.527 1614 K N 1.589 122.030 120.400 0.069 0.000 2.185 1614 K HA 0.546 4.872 4.320 0.009 0.000 0.269 1614 K C -0.597 176.007 176.600 0.006 0.000 0.987 1614 K CA -0.530 55.776 56.287 0.033 0.000 0.865 1614 K CB 1.881 34.401 32.500 0.034 0.000 1.090 1614 K HN 0.612 nan 8.250 nan 0.000 0.450 1615 V N -0.157 119.750 119.914 -0.012 0.000 2.680 1615 V HA 0.392 4.518 4.120 0.009 0.000 0.309 1615 V C -0.261 175.816 176.094 -0.028 0.000 1.052 1615 V CA -1.140 61.136 62.300 -0.039 0.000 0.908 1615 V CB 1.784 33.565 31.823 -0.071 0.000 1.001 1615 V HN 0.769 nan 8.190 nan 0.000 0.431 1616 N N 2.473 121.155 118.700 -0.030 0.000 2.442 1616 N HA 0.147 4.892 4.740 0.009 0.000 0.265 1616 N C 0.893 176.388 175.510 -0.025 0.000 1.138 1616 N CA -0.065 52.972 53.050 -0.022 0.000 0.956 1616 N CB 1.904 40.380 38.487 -0.019 0.000 1.067 1616 N HN 0.642 nan 8.380 nan 0.000 0.474 1617 V N 4.350 124.250 119.914 -0.023 0.000 2.295 1617 V HA -0.247 3.878 4.120 0.009 0.000 0.246 1617 V C 2.006 178.085 176.094 -0.026 0.000 1.049 1617 V CA 1.458 63.740 62.300 -0.029 0.000 1.024 1617 V CB -0.543 31.265 31.823 -0.026 0.000 0.648 1617 V HN 0.698 nan 8.190 nan 0.000 0.447 1618 N N 0.194 118.884 118.700 -0.017 0.000 2.104 1618 N HA -0.112 4.634 4.740 0.009 0.000 0.190 1618 N C 1.720 177.249 175.510 0.030 0.000 1.024 1618 N CA 1.429 54.476 53.050 -0.005 0.000 0.853 1618 N CB -0.420 38.054 38.487 -0.022 0.000 1.008 1618 N HN 0.396 nan 8.380 nan 0.000 0.424 1619 L N -0.005 121.232 121.223 0.023 0.000 2.240 1619 L HA -0.018 4.327 4.340 0.009 0.000 0.211 1619 L C 2.080 178.998 176.870 0.080 0.000 1.106 1619 L CA 0.131 55.016 54.840 0.075 0.000 0.793 1619 L CB -0.184 41.895 42.059 0.033 0.000 0.927 1619 L HN 0.109 nan 8.230 nan 0.000 0.446 1620 L N 0.309 121.539 121.223 0.010 0.000 2.027 1620 L HA -0.180 4.165 4.340 0.009 0.000 0.206 1620 L C 2.304 179.168 176.870 -0.010 0.000 1.074 1620 L CA 1.768 56.592 54.840 -0.026 0.000 0.745 1620 L CB -0.333 41.692 42.059 -0.057 0.000 0.898 1620 L HN 0.080 nan 8.230 nan 0.000 0.433 1621 I N -1.254 119.314 120.570 -0.004 0.000 2.151 1621 I HA -0.352 3.824 4.170 0.009 0.000 0.243 1621 I C 2.365 178.579 176.117 0.162 0.000 1.080 1621 I CA 1.725 63.033 61.300 0.013 0.000 1.339 1621 I CB -0.468 37.501 38.000 -0.052 0.000 1.039 1621 I HN 0.312 nan 8.210 nan 0.000 0.409 1622 F N 1.213 121.169 119.950 0.011 0.000 2.102 1622 F HA -0.250 4.281 4.527 0.007 0.000 0.298 1622 F C 2.177 177.984 175.800 0.013 0.000 1.105 1622 F CA 1.551 59.565 58.000 0.022 0.000 1.239 1622 F CB -0.428 38.570 39.000 -0.003 0.000 0.991 1622 F HN -0.066 nan 8.300 nan 0.000 0.474 1623 L N 0.268 121.435 121.223 -0.094 0.000 2.017 1623 L HA -0.189 4.156 4.340 0.009 0.000 0.208 1623 L C 2.248 179.025 176.870 -0.156 0.000 1.073 1623 L CA 1.783 56.495 54.840 -0.212 0.000 0.745 1623 L CB -0.907 41.079 42.059 -0.122 0.000 0.894 1623 L HN 0.227 nan 8.230 nan 0.000 0.432 1624 L N -0.527 120.664 121.223 -0.055 0.000 2.012 1624 L HA -0.265 4.080 4.340 0.009 0.000 0.210 1624 L C 2.379 179.311 176.870 0.104 0.000 1.073 1624 L CA 1.376 56.227 54.840 0.018 0.000 0.748 1624 L CB -0.957 41.031 42.059 -0.117 0.000 0.891 1624 L HN 0.378 nan 8.230 nan 0.000 0.431 1625 N N 0.335 119.091 118.700 0.094 0.000 2.043 1625 N HA -0.227 4.518 4.740 0.009 0.000 0.193 1625 N C 1.777 177.251 175.510 -0.059 0.000 1.037 1625 N CA 1.434 54.521 53.050 0.063 0.000 0.851 1625 N CB -0.263 38.281 38.487 0.096 0.000 1.027 1625 N HN 0.297 nan 8.380 nan 0.000 0.422 1626 K N 0.832 121.089 120.400 -0.238 0.000 2.057 1626 K HA -0.046 4.279 4.320 0.009 0.000 0.207 1626 K C 1.406 177.874 176.600 -0.220 0.000 1.049 1626 K CA 1.091 57.200 56.287 -0.297 0.000 0.931 1626 K CB 0.201 32.368 32.500 -0.555 0.000 0.714 1626 K HN -0.003 nan 8.250 nan 0.000 0.440 1627 K N -0.875 119.360 120.400 -0.276 0.000 2.262 1627 K HA 0.004 4.329 4.320 0.009 0.000 0.200 1627 K C 1.634 177.934 176.600 -0.500 0.000 1.049 1627 K CA 1.048 57.073 56.287 -0.435 0.000 0.979 1627 K CB 0.205 32.343 32.500 -0.603 0.000 0.773 1627 K HN 0.208 nan 8.250 nan 0.000 0.474 1628 F N -0.397 119.562 119.950 0.015 0.000 2.495 1628 F HA 0.158 4.696 4.527 0.018 0.000 0.272 1628 F C 1.887 177.721 175.800 0.058 0.000 0.919 1628 F CA -0.277 57.773 58.000 0.083 0.000 1.178 1628 F CB 0.023 39.167 39.000 0.240 0.000 1.030 1628 F HN -0.261 nan 8.300 nan 0.000 0.777 1629 L N 0.601 121.967 121.223 0.240 0.000 2.376 1629 L HA 0.051 4.396 4.340 0.009 0.000 0.219 1629 L C 1.853 178.753 176.870 0.051 0.000 1.133 1629 L CA 0.288 55.189 54.840 0.102 0.000 0.816 1629 L CB -1.044 41.020 42.059 0.009 0.000 0.933 1629 L HN 0.078 nan 8.230 nan 0.000 0.449 1630 R N 0.000 120.525 120.500 0.042 0.000 2.786 1630 R HA 0.000 4.345 4.340 0.009 0.000 0.208 1630 R CA 0.000 56.111 56.100 0.018 0.000 0.921 1630 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 1630 R HN 0.000 nan 8.270 nan 0.000 0.535