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 3fld_1_B DATA FIRST_RESID 1476 DATA SEQUENCE REVMNAERLF STARELRDVA AGRAVLRQAG LAGGDSPARF IAPGRKYPQP DATA SEQUENCE YVALPAFDRN GKSAGIWLNP LTTDDGNGLR GFSGEGRVKG SGDAQFVALQ DATA SEQUENCE GSRNGESLLA DNMQDGVRIA RDNPDSGVVV RIAGEGRPWN PGAITGGRVW DATA SEQUENCE GDI 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 1476 R HA 0.000 nan 4.340 nan 0.000 0.208 1476 R C 0.000 176.283 176.300 -0.029 0.000 0.893 1476 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 1476 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 1477 E N 0.995 121.171 120.200 -0.040 0.000 2.072 1477 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 1477 E C 1.777 178.359 176.600 -0.030 0.000 0.985 1477 E CA 1.671 58.044 56.400 -0.046 0.000 0.801 1477 E CB -0.391 29.268 29.700 -0.068 0.000 0.750 1477 E HN 0.205 nan 8.360 nan 0.000 0.452 1478 V N 0.940 120.838 119.914 -0.027 0.000 2.392 1478 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 1478 V C 2.129 178.211 176.094 -0.020 0.000 1.059 1478 V CA 1.602 63.886 62.300 -0.025 0.000 1.051 1478 V CB -0.250 31.558 31.823 -0.026 0.000 0.658 1478 V HN 0.206 nan 8.190 nan 0.000 0.455 1479 M N -0.029 119.562 119.600 -0.015 0.000 2.098 1479 M HA -0.109 4.371 4.480 -0.001 0.000 0.262 1479 M C 2.000 178.303 176.300 0.004 0.000 1.072 1479 M CA 2.375 57.672 55.300 -0.006 0.000 1.133 1479 M CB -0.637 31.959 32.600 -0.006 0.000 1.344 1479 M HN 0.365 nan 8.290 nan 0.000 0.414 1480 N N 0.924 119.623 118.700 -0.001 0.000 2.149 1480 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 1480 N C 1.593 177.117 175.510 0.022 0.000 1.019 1480 N CA 1.734 54.788 53.050 0.006 0.000 0.857 1480 N CB -0.380 38.103 38.487 -0.007 0.000 0.997 1480 N HN 0.352 nan 8.380 nan 0.000 0.426 1481 A N 0.886 123.717 122.820 0.018 0.000 1.897 1481 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 1481 A C 1.968 179.595 177.584 0.073 0.000 1.181 1481 A CA 1.224 53.284 52.037 0.039 0.000 0.620 1481 A CB -0.396 18.613 19.000 0.015 0.000 0.821 1481 A HN 0.298 nan 8.150 nan 0.000 0.443 1482 E N -0.816 119.407 120.200 0.039 0.000 2.204 1482 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 1482 E C 2.213 178.883 176.600 0.116 0.000 0.989 1482 E CA 1.007 57.439 56.400 0.054 0.000 0.824 1482 E CB -0.115 29.585 29.700 0.001 0.000 0.756 1482 E HN 0.632 nan 8.360 nan 0.000 0.477 1483 R N 0.866 121.413 120.500 0.078 0.000 2.090 1483 R HA -0.045 4.295 4.340 -0.001 0.000 0.228 1483 R C 2.225 178.573 176.300 0.080 0.000 1.110 1483 R CA 0.643 56.784 56.100 0.069 0.000 0.973 1483 R CB -0.055 30.268 30.300 0.037 0.000 0.869 1483 R HN 0.146 nan 8.270 nan 0.000 0.440 1484 L N 0.163 121.439 121.223 0.087 0.000 2.093 1484 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 1484 L C 2.221 179.152 176.870 0.102 0.000 1.085 1484 L CA 1.088 55.975 54.840 0.078 0.000 0.755 1484 L CB -0.365 41.739 42.059 0.076 0.000 0.904 1484 L HN 0.242 nan 8.230 nan 0.000 0.435 1485 F N 0.893 120.847 119.950 0.008 0.000 2.084 1485 F HA -0.277 4.250 4.527 0.000 0.000 0.296 1485 F C 2.881 178.682 175.800 0.001 0.000 1.111 1485 F CA 1.760 59.763 58.000 0.006 0.000 1.224 1485 F CB -0.299 38.700 39.000 -0.000 0.000 0.991 1485 F HN 0.128 nan 8.300 nan 0.000 0.471 1486 S N -0.895 114.934 115.700 0.215 0.000 2.383 1486 S HA -0.250 4.219 4.470 -0.001 0.000 0.229 1486 S C 1.805 176.390 174.600 -0.025 0.000 1.030 1486 S CA 1.650 59.911 58.200 0.100 0.000 1.002 1486 S CB -1.761 61.512 63.200 0.123 0.000 0.829 1486 S HN 0.576 nan 8.310 nan 0.000 0.467 1487 T N -0.559 113.984 114.554 -0.019 0.000 3.219 1487 T HA 0.657 5.006 4.350 -0.001 0.000 0.249 1487 T C 0.422 175.082 174.700 -0.067 0.000 1.099 1487 T CA 0.059 62.139 62.100 -0.033 0.000 0.988 1487 T CB -0.242 68.621 68.868 -0.008 0.000 0.999 1487 T HN 0.617 nan 8.240 nan 0.000 0.550 1488 A N 1.153 123.891 122.820 -0.137 0.000 2.281 1488 A HA 0.800 5.120 4.320 -0.001 0.000 0.329 1488 A C 0.121 177.592 177.584 -0.189 0.000 1.122 1488 A CA -1.128 50.817 52.037 -0.154 0.000 0.850 1488 A CB 0.928 19.811 19.000 -0.195 0.000 1.207 1488 A HN 0.462 nan 8.150 nan 0.000 0.495 1489 R N 0.442 120.863 120.500 -0.131 0.000 2.536 1489 R HA 0.377 4.717 4.340 -0.001 0.000 0.279 1489 R C -0.535 175.662 176.300 -0.172 0.000 1.001 1489 R CA -0.493 55.533 56.100 -0.123 0.000 1.027 1489 R CB 1.034 31.300 30.300 -0.057 0.000 1.096 1489 R HN 0.783 nan 8.270 nan 0.000 0.502 1490 E N 2.476 122.578 120.200 -0.163 0.000 2.373 1490 E HA -0.019 4.331 4.350 -0.001 0.000 0.267 1490 E C 0.944 177.437 176.600 -0.178 0.000 1.032 1490 E CA -0.141 56.150 56.400 -0.183 0.000 0.889 1490 E CB 0.788 30.412 29.700 -0.127 0.000 0.984 1490 E HN 0.451 nan 8.360 nan 0.000 0.425 1491 L N 2.209 123.271 121.223 -0.269 0.000 2.129 1491 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 1491 L C 2.351 179.145 176.870 -0.128 0.000 1.087 1491 L CA 1.385 56.052 54.840 -0.288 0.000 0.757 1491 L CB -0.574 41.238 42.059 -0.411 0.000 0.896 1491 L HN 0.514 nan 8.230 nan 0.000 0.434 1492 R N 0.043 120.481 120.500 -0.104 0.000 2.127 1492 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 1492 R C 1.408 177.685 176.300 -0.039 0.000 1.134 1492 R CA 1.249 57.314 56.100 -0.059 0.000 0.975 1492 R CB -0.212 30.057 30.300 -0.051 0.000 0.865 1492 R HN 0.432 nan 8.270 nan 0.000 0.447 1493 D N 0.271 120.645 120.400 -0.044 0.000 2.349 1493 D HA -0.004 4.635 4.640 -0.001 0.000 0.215 1493 D C 0.385 176.680 176.300 -0.008 0.000 1.016 1493 D CA 0.527 54.511 54.000 -0.026 0.000 0.870 1493 D CB 0.518 41.298 40.800 -0.033 0.000 0.917 1493 D HN 0.068 nan 8.370 nan 0.000 0.524 1494 V N -2.927 116.990 119.914 0.004 0.000 2.769 1494 V HA 0.717 4.836 4.120 -0.001 0.000 0.312 1494 V C 1.171 177.293 176.094 0.047 0.000 1.061 1494 V CA -0.815 61.506 62.300 0.036 0.000 0.931 1494 V CB 1.674 33.544 31.823 0.079 0.000 1.010 1494 V HN -0.125 nan 8.190 nan 0.000 0.433 1495 A N 2.828 125.675 122.820 0.045 0.000 1.902 1495 A HA 0.041 4.361 4.320 -0.001 0.000 0.217 1495 A C 2.263 179.889 177.584 0.070 0.000 1.181 1495 A CA 2.434 54.496 52.037 0.042 0.000 0.623 1495 A CB -0.950 18.067 19.000 0.029 0.000 0.818 1495 A HN 1.763 nan 8.150 nan 0.000 0.443 1496 A N -0.514 122.366 122.820 0.101 0.000 1.902 1496 A HA 0.099 4.418 4.320 -0.001 0.000 0.217 1496 A C 2.403 180.145 177.584 0.264 0.000 1.181 1496 A CA 2.015 54.139 52.037 0.146 0.000 0.623 1496 A CB -1.370 17.701 19.000 0.117 0.000 0.818 1496 A HN 0.722 nan 8.150 nan 0.000 0.443 1497 G N -0.661 108.303 108.800 0.273 0.000 2.421 1497 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 1497 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 1497 G C 1.752 176.669 174.900 0.029 0.000 1.171 1497 G CA 0.821 45.984 45.100 0.104 0.000 0.775 1497 G HN 0.547 nan 8.290 nan 0.000 0.543 1498 R N 0.482 120.999 120.500 0.027 0.000 2.105 1498 R HA -0.022 4.318 4.340 -0.001 0.000 0.239 1498 R C 2.975 179.292 176.300 0.028 0.000 1.135 1498 R CA 1.107 57.215 56.100 0.012 0.000 0.967 1498 R CB -0.324 29.982 30.300 0.011 0.000 0.861 1498 R HN 0.372 nan 8.270 nan 0.000 0.442 1499 A N 0.512 123.363 122.820 0.053 0.000 1.898 1499 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 1499 A C 2.307 179.928 177.584 0.063 0.000 1.181 1499 A CA 1.218 53.286 52.037 0.053 0.000 0.620 1499 A CB -0.391 18.643 19.000 0.057 0.000 0.819 1499 A HN 0.117 nan 8.150 nan 0.000 0.442 1500 V N 0.036 120.012 119.914 0.103 0.000 2.515 1500 V HA -0.200 3.919 4.120 -0.001 0.000 0.250 1500 V C 2.500 178.625 176.094 0.053 0.000 1.058 1500 V CA 1.670 64.037 62.300 0.112 0.000 1.064 1500 V CB -0.644 31.321 31.823 0.236 0.000 0.675 1500 V HN 0.543 nan 8.190 nan 0.000 0.461 1501 L N -0.423 120.812 121.223 0.020 0.000 2.056 1501 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 1501 L C 2.705 179.580 176.870 0.007 0.000 1.078 1501 L CA 1.607 56.445 54.840 -0.003 0.000 0.749 1501 L CB -0.530 41.514 42.059 -0.024 0.000 0.901 1501 L HN 0.237 nan 8.230 nan 0.000 0.433 1502 R N -0.181 120.327 120.500 0.013 0.000 2.096 1502 R HA -0.203 4.136 4.340 -0.001 0.000 0.235 1502 R C 2.377 178.687 176.300 0.015 0.000 1.127 1502 R CA 1.194 57.301 56.100 0.013 0.000 0.968 1502 R CB -0.153 30.156 30.300 0.014 0.000 0.861 1502 R HN 0.271 nan 8.270 nan 0.000 0.440 1503 Q N 0.270 120.084 119.800 0.023 0.000 2.226 1503 Q HA -0.095 4.244 4.340 -0.001 0.000 0.204 1503 Q C 1.162 177.173 176.000 0.019 0.000 0.975 1503 Q CA 1.783 57.599 55.803 0.023 0.000 0.866 1503 Q CB 0.115 28.872 28.738 0.031 0.000 0.915 1503 Q HN 0.458 nan 8.270 nan 0.000 0.440 1504 A N -1.171 121.660 122.820 0.018 0.000 2.308 1504 A HA 0.403 4.722 4.320 -0.001 0.000 0.217 1504 A C 1.313 178.902 177.584 0.008 0.000 1.216 1504 A CA 0.796 52.841 52.037 0.014 0.000 0.864 1504 A CB 0.015 19.023 19.000 0.014 0.000 0.902 1504 A HN 0.457 nan 8.150 nan 0.000 0.499 1505 G N -0.821 107.984 108.800 0.007 0.000 2.147 1505 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.244 1505 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.244 1505 G C 0.481 175.382 174.900 0.002 0.000 1.005 1505 G CA 0.508 45.611 45.100 0.004 0.000 0.713 1505 G HN 0.520 nan 8.290 nan 0.000 0.515 1506 L N -0.472 120.751 121.223 -0.000 0.000 2.693 1506 L HA 0.419 4.759 4.340 -0.001 0.000 0.235 1506 L C 2.630 179.495 176.870 -0.008 0.000 1.127 1506 L CA 0.632 55.469 54.840 -0.005 0.000 0.914 1506 L CB 0.089 42.144 42.059 -0.007 0.000 1.193 1506 L HN 0.301 nan 8.230 nan 0.000 0.502 1507 A N 0.550 123.367 122.820 -0.006 0.000 2.070 1507 A HA -0.065 4.254 4.320 -0.001 0.000 0.220 1507 A C 2.271 179.851 177.584 -0.008 0.000 1.159 1507 A CA 1.630 53.662 52.037 -0.008 0.000 0.656 1507 A CB -0.649 18.350 19.000 -0.003 0.000 0.800 1507 A HN 0.422 nan 8.150 nan 0.000 0.453 1508 G N -0.424 108.373 108.800 -0.005 0.000 2.430 1508 G HA2 0.304 4.263 3.960 -0.001 0.000 0.216 1508 G HA3 0.304 4.263 3.960 -0.001 0.000 0.216 1508 G C 0.907 175.803 174.900 -0.006 0.000 1.146 1508 G CA 0.724 45.821 45.100 -0.005 0.000 0.793 1508 G HN 0.756 nan 8.290 nan 0.000 0.537 1509 G N -0.568 108.228 108.800 -0.007 0.000 2.616 1509 G HA2 0.356 4.315 3.960 -0.001 0.000 0.268 1509 G HA3 0.356 4.315 3.960 -0.001 0.000 0.268 1509 G C -0.827 174.067 174.900 -0.011 0.000 1.213 1509 G CA -0.364 44.732 45.100 -0.008 0.000 0.926 1509 G HN 0.041 nan 8.290 nan 0.000 0.523 1510 D N 0.033 120.428 120.400 -0.009 0.000 2.524 1510 D HA 0.211 4.851 4.640 -0.001 0.000 0.222 1510 D C 0.170 176.463 176.300 -0.012 0.000 1.142 1510 D CA -0.056 53.938 54.000 -0.011 0.000 0.973 1510 D CB 0.258 41.054 40.800 -0.007 0.000 1.025 1510 D HN 0.142 nan 8.370 nan 0.000 0.519 1511 S N 2.982 118.670 115.700 -0.019 0.000 2.548 1511 S HA 0.309 4.779 4.470 -0.001 0.000 0.277 1511 S C -1.648 172.939 174.600 -0.022 0.000 1.315 1511 S CA -1.022 57.164 58.200 -0.022 0.000 1.050 1511 S CB 1.283 64.460 63.200 -0.038 0.000 0.918 1511 S HN 0.347 nan 8.310 nan 0.000 0.497 1512 P HA 0.297 nan 4.420 nan 0.000 0.272 1512 P C -0.179 177.149 177.300 0.047 0.000 1.408 1512 P CA -0.158 62.959 63.100 0.028 0.000 0.996 1512 P CB -0.015 31.725 31.700 0.066 0.000 1.481 1513 A N 1.236 124.049 122.820 -0.013 0.000 2.445 1513 A HA 0.435 4.754 4.320 -0.001 0.000 0.242 1513 A C 0.392 177.870 177.584 -0.176 0.000 1.075 1513 A CA 0.119 52.133 52.037 -0.039 0.000 0.777 1513 A CB 0.238 19.182 19.000 -0.094 0.000 1.013 1513 A HN 0.136 nan 8.150 nan 0.000 0.493 1514 R N 0.053 120.441 120.500 -0.187 0.000 2.799 1514 R HA 0.507 4.846 4.340 -0.001 0.000 0.270 1514 R C -1.617 174.547 176.300 -0.228 0.000 1.010 1514 R CA -0.617 55.281 56.100 -0.336 0.000 0.916 1514 R CB 1.569 31.538 30.300 -0.553 0.000 1.228 1514 R HN 0.634 nan 8.270 nan 0.000 0.469 1515 F N 2.320 122.234 119.950 -0.061 0.000 2.399 1515 F HA 0.566 5.092 4.527 -0.003 0.000 0.334 1515 F C 0.635 176.426 175.800 -0.014 0.000 1.097 1515 F CA -0.786 57.203 58.000 -0.020 0.000 1.076 1515 F CB 1.310 40.295 39.000 -0.025 0.000 1.162 1515 F HN 0.318 nan 8.300 nan 0.000 0.495 1516 I N 0.377 121.094 120.570 0.246 0.000 2.841 1516 I HA 0.817 4.986 4.170 -0.001 0.000 0.298 1516 I C -1.489 174.688 176.117 0.099 0.000 1.304 1516 I CA -1.077 60.308 61.300 0.141 0.000 1.019 1516 I CB 2.306 40.395 38.000 0.147 0.000 1.282 1516 I HN 0.524 nan 8.210 nan 0.000 0.432 1517 A N 5.325 128.178 122.820 0.055 0.000 2.763 1517 A HA 0.666 4.986 4.320 -0.001 0.000 0.325 1517 A C -1.684 175.913 177.584 0.022 0.000 1.209 1517 A CA -0.993 51.060 52.037 0.027 0.000 0.764 1517 A CB -0.077 18.922 19.000 -0.000 0.000 1.120 1517 A HN 0.780 nan 8.150 nan 0.000 0.463 1518 P HA 0.183 nan 4.420 nan 0.000 0.227 1518 P C 0.848 178.146 177.300 -0.003 0.000 1.161 1518 P CA 1.304 64.413 63.100 0.014 0.000 0.788 1518 P CB 0.153 31.864 31.700 0.020 0.000 0.822 1519 G N 0.747 109.546 108.800 -0.002 0.000 2.758 1519 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.686 1519 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.686 1519 G C -0.750 174.142 174.900 -0.013 0.000 1.389 1519 G CA -0.780 44.315 45.100 -0.009 0.000 0.845 1519 G HN 0.353 nan 8.290 nan 0.000 0.572 1520 R N 0.172 120.668 120.500 -0.008 0.000 2.594 1520 R HA 0.286 4.626 4.340 -0.001 0.000 0.272 1520 R C 1.744 178.007 176.300 -0.062 0.000 1.074 1520 R CA 0.208 56.304 56.100 -0.007 0.000 1.105 1520 R CB 0.872 31.191 30.300 0.030 0.000 1.008 1520 R HN 0.679 nan 8.270 nan 0.000 0.472 1521 K N 1.674 121.996 120.400 -0.129 0.000 2.167 1521 K HA -0.064 4.255 4.320 -0.001 0.000 0.203 1521 K C -0.233 176.073 176.600 -0.490 0.000 1.052 1521 K CA 1.190 57.268 56.287 -0.348 0.000 0.956 1521 K CB 0.323 32.513 32.500 -0.518 0.000 0.735 1521 K HN 0.507 nan 8.250 nan 0.000 0.451 1522 Y N 2.802 123.107 120.300 0.008 0.000 2.919 1522 Y HA 0.309 4.858 4.550 -0.001 0.000 0.341 1522 Y C -2.136 173.773 175.900 0.014 0.000 1.045 1522 Y CA -2.625 55.480 58.100 0.009 0.000 1.218 1522 Y CB 0.685 39.149 38.460 0.007 0.000 1.137 1522 Y HN 0.130 nan 8.280 nan 0.000 0.577 1523 P HA -0.033 nan 4.420 nan 0.000 0.269 1523 P C -0.542 176.826 177.300 0.114 0.000 1.215 1523 P CA -0.439 62.716 63.100 0.091 0.000 0.780 1523 P CB 1.167 32.899 31.700 0.053 0.000 0.898 1524 Q N 2.459 122.331 119.800 0.120 0.000 2.330 1524 Q HA 0.151 4.491 4.340 -0.001 0.000 0.279 1524 Q C -2.057 174.030 176.000 0.146 0.000 1.024 1524 Q CA -1.207 54.652 55.803 0.093 0.000 0.900 1524 Q CB -0.054 28.717 28.738 0.055 0.000 1.221 1524 Q HN 0.300 nan 8.270 nan 0.000 0.396 1525 P HA 0.170 nan 4.420 nan 0.000 0.277 1525 P C -1.623 175.673 177.300 -0.007 0.000 1.240 1525 P CA -0.002 63.140 63.100 0.071 0.000 0.798 1525 P CB 0.459 32.166 31.700 0.011 0.000 0.979 1526 Y N -0.638 119.616 120.300 -0.076 0.000 2.545 1526 Y HA 0.415 4.964 4.550 -0.001 0.000 0.348 1526 Y C -0.255 175.572 175.900 -0.122 0.000 1.002 1526 Y CA -0.964 57.060 58.100 -0.126 0.000 1.039 1526 Y CB 1.673 40.044 38.460 -0.149 0.000 1.271 1526 Y HN -0.022 nan 8.280 nan 0.000 0.467 1527 V N 2.791 122.675 119.914 -0.049 0.000 2.383 1527 V HA 0.759 4.878 4.120 -0.001 0.000 0.275 1527 V C -0.216 175.892 176.094 0.024 0.000 1.036 1527 V CA -0.591 61.669 62.300 -0.067 0.000 0.889 1527 V CB 0.763 32.399 31.823 -0.311 0.000 0.985 1527 V HN 0.808 nan 8.190 nan 0.000 0.459 1528 A N 6.402 129.291 122.820 0.115 0.000 2.355 1528 A HA 0.924 5.243 4.320 -0.001 0.000 0.317 1528 A C -0.974 176.774 177.584 0.273 0.000 1.094 1528 A CA -0.552 51.592 52.037 0.178 0.000 0.764 1528 A CB 1.093 20.142 19.000 0.081 0.000 1.230 1528 A HN 0.763 nan 8.150 nan 0.000 0.448 1529 L N 2.915 124.377 121.223 0.398 0.000 2.341 1529 L HA 0.600 4.940 4.340 -0.001 0.000 0.267 1529 L C -2.279 174.729 176.870 0.230 0.000 1.009 1529 L CA -2.280 52.745 54.840 0.308 0.000 0.819 1529 L CB 2.886 45.119 42.059 0.290 0.000 1.323 1529 L HN 0.504 nan 8.230 nan 0.000 0.425 1530 P HA 0.305 nan 4.420 nan 0.000 0.284 1530 P C -1.351 175.969 177.300 0.032 0.000 1.253 1530 P CA -0.334 62.783 63.100 0.027 0.000 0.800 1530 P CB 1.815 33.510 31.700 -0.009 0.000 0.961 1531 A N 2.753 125.467 122.820 -0.176 0.000 2.330 1531 A HA 0.861 5.181 4.320 -0.001 0.000 0.329 1531 A C -1.034 176.322 177.584 -0.380 0.000 1.135 1531 A CA -0.418 51.597 52.037 -0.036 0.000 0.817 1531 A CB 0.601 19.628 19.000 0.045 0.000 1.269 1531 A HN 0.423 nan 8.150 nan 0.000 0.469 1532 F N -0.463 119.559 119.950 0.121 0.000 2.692 1532 F HA 0.486 5.013 4.527 -0.001 0.000 0.320 1532 F C -0.120 175.787 175.800 0.178 0.000 1.123 1532 F CA -0.824 57.250 58.000 0.123 0.000 0.961 1532 F CB 1.444 40.508 39.000 0.106 0.000 1.383 1532 F HN 0.701 nan 8.300 nan 0.000 0.483 1533 D N -0.818 119.802 120.400 0.366 0.000 2.487 1533 D HA 0.356 4.996 4.640 -0.001 0.000 0.262 1533 D C 0.740 177.282 176.300 0.403 0.000 1.130 1533 D CA -0.665 53.519 54.000 0.308 0.000 1.038 1533 D CB 0.621 41.535 40.800 0.190 0.000 1.142 1533 D HN 0.443 nan 8.370 nan 0.000 0.575 1534 R N -0.777 119.965 120.500 0.404 0.000 2.200 1534 R HA -0.062 4.278 4.340 -0.001 0.000 0.234 1534 R C 0.607 176.971 176.300 0.107 0.000 1.127 1534 R CA 0.900 57.213 56.100 0.355 0.000 0.989 1534 R CB -0.397 30.123 30.300 0.366 0.000 0.869 1534 R HN 0.446 nan 8.270 nan 0.000 0.459 1535 N N -0.223 118.539 118.700 0.102 0.000 2.322 1535 N HA 0.019 4.759 4.740 -0.001 0.000 0.194 1535 N C 0.784 176.133 175.510 -0.268 0.000 1.126 1535 N CA 0.878 53.893 53.050 -0.058 0.000 0.845 1535 N CB 1.083 39.692 38.487 0.202 0.000 0.976 1535 N HN 0.345 nan 8.380 nan 0.000 0.475 1536 G N 1.231 109.941 108.800 -0.151 0.000 2.160 1536 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.251 1536 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.251 1536 G C 0.080 175.054 174.900 0.122 0.000 1.008 1536 G CA 0.430 45.439 45.100 -0.153 0.000 0.724 1536 G HN 0.381 nan 8.290 nan 0.000 0.514 1537 K N 0.816 121.343 120.400 0.212 0.000 2.159 1537 K HA 0.658 4.978 4.320 -0.001 0.000 0.266 1537 K C 0.722 177.452 176.600 0.216 0.000 0.975 1537 K CA -0.090 56.324 56.287 0.212 0.000 0.865 1537 K CB 1.256 33.830 32.500 0.123 0.000 1.087 1537 K HN 0.252 nan 8.250 nan 0.000 0.446 1538 S N 2.732 118.480 115.700 0.080 0.000 2.673 1538 S HA 0.192 4.662 4.470 -0.001 0.000 0.308 1538 S C 0.317 174.840 174.600 -0.127 0.000 1.246 1538 S CA 0.579 58.655 58.200 -0.207 0.000 1.077 1538 S CB -0.277 62.836 63.200 -0.145 0.000 0.814 1538 S HN 0.665 nan 8.310 nan 0.000 0.503 1539 A N 3.767 126.475 122.820 -0.186 0.000 2.600 1539 A HA 0.678 4.997 4.320 -0.001 0.000 0.252 1539 A C 0.845 178.381 177.584 -0.080 0.000 1.200 1539 A CA 0.459 52.453 52.037 -0.073 0.000 0.981 1539 A CB 0.001 19.004 19.000 0.004 0.000 1.207 1539 A HN 1.472 nan 8.150 nan 0.000 0.577 1540 G N -0.785 107.936 108.800 -0.132 0.000 2.373 1540 G HA2 0.353 4.312 3.960 -0.001 0.000 0.250 1540 G HA3 0.353 4.312 3.960 -0.001 0.000 0.250 1540 G C -1.612 173.239 174.900 -0.082 0.000 1.304 1540 G CA -0.017 45.033 45.100 -0.083 0.000 0.948 1540 G HN 0.601 nan 8.290 nan 0.000 0.474 1541 I N -0.584 119.974 120.570 -0.020 0.000 2.775 1541 I HA 0.529 4.698 4.170 -0.001 0.000 0.295 1541 I C -1.701 174.483 176.117 0.110 0.000 1.287 1541 I CA -0.808 60.511 61.300 0.031 0.000 1.029 1541 I CB 2.367 40.362 38.000 -0.008 0.000 1.282 1541 I HN 0.804 nan 8.210 nan 0.000 0.426 1542 W N 8.169 129.463 121.300 -0.009 0.000 2.390 1542 W HA 0.669 5.329 4.660 -0.001 0.000 0.312 1542 W C -1.732 174.796 176.519 0.016 0.000 1.123 1542 W CA -0.306 57.047 57.345 0.013 0.000 1.202 1542 W CB 0.861 30.349 29.460 0.048 0.000 1.251 1542 W HN 0.212 nan 8.180 nan 0.000 0.511 1543 L N 5.520 126.321 121.223 -0.704 0.000 2.319 1543 L HA 0.519 4.858 4.340 -0.001 0.000 0.267 1543 L C -0.785 175.500 176.870 -0.974 0.000 1.011 1543 L CA -1.282 53.190 54.840 -0.614 0.000 0.818 1543 L CB 2.126 43.980 42.059 -0.341 0.000 1.316 1543 L HN 0.481 nan 8.230 nan 0.000 0.432 1544 N N 1.450 119.859 118.700 -0.485 0.000 2.537 1544 N HA 0.297 5.037 4.740 -0.001 0.000 0.281 1544 N C -2.863 172.390 175.510 -0.428 0.000 1.097 1544 N CA -0.918 51.841 53.050 -0.485 0.000 0.964 1544 N CB 2.731 40.818 38.487 -0.666 0.000 1.588 1544 N HN 0.154 nan 8.380 nan 0.000 0.511 1545 P HA 0.058 nan 4.420 nan 0.000 0.268 1545 P C -0.668 176.296 177.300 -0.559 0.000 1.204 1545 P CA -0.419 62.001 63.100 -1.133 0.000 0.768 1545 P CB 0.882 32.081 31.700 -0.835 0.000 0.842 1546 L N 3.735 124.670 121.223 -0.480 0.000 2.305 1546 L HA 0.496 4.836 4.340 -0.001 0.000 0.281 1546 L C 0.295 177.049 176.870 -0.193 0.000 1.085 1546 L CA 0.741 55.430 54.840 -0.251 0.000 0.813 1546 L CB 0.869 42.824 42.059 -0.172 0.000 1.157 1546 L HN 0.439 nan 8.230 nan 0.000 0.436 1547 T N 1.983 116.461 114.554 -0.126 0.000 2.804 1547 T HA 0.594 4.944 4.350 -0.001 0.000 0.290 1547 T C -0.360 174.310 174.700 -0.049 0.000 1.099 1547 T CA 0.094 62.141 62.100 -0.090 0.000 1.011 1547 T CB 1.123 69.939 68.868 -0.088 0.000 1.291 1547 T HN 0.831 nan 8.240 nan 0.000 0.523 1548 T N 0.138 114.671 114.554 -0.036 0.000 2.788 1548 T HA 0.574 4.923 4.350 -0.001 0.000 0.287 1548 T C -0.699 173.995 174.700 -0.009 0.000 1.007 1548 T CA -0.460 61.629 62.100 -0.020 0.000 1.005 1548 T CB 0.889 69.747 68.868 -0.017 0.000 1.012 1548 T HN 0.643 nan 8.240 nan 0.000 0.530 1549 D N 0.283 120.682 120.400 -0.001 0.000 2.861 1549 D HA 0.263 4.902 4.640 -0.001 0.000 0.216 1549 D C -1.780 174.523 176.300 0.006 0.000 1.323 1549 D CA -0.577 53.427 54.000 0.007 0.000 0.917 1549 D CB 1.065 41.875 40.800 0.017 0.000 1.582 1549 D HN 0.653 nan 8.370 nan 0.000 0.576 1550 D N 2.715 123.118 120.400 0.005 0.000 2.339 1550 D HA 0.503 5.142 4.640 -0.001 0.000 0.256 1550 D C 1.336 177.640 176.300 0.007 0.000 1.214 1550 D CA 0.180 54.183 54.000 0.005 0.000 0.877 1550 D CB 1.204 42.006 40.800 0.003 0.000 1.111 1550 D HN 0.643 nan 8.370 nan 0.000 0.478 1551 G N 3.005 111.809 108.800 0.008 0.000 3.638 1551 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.196 1551 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.196 1551 G C 0.741 175.647 174.900 0.011 0.000 1.315 1551 G CA -0.485 44.621 45.100 0.009 0.000 0.944 1551 G HN 0.462 nan 8.290 nan 0.000 0.434 1552 N N 0.680 119.389 118.700 0.014 0.000 2.159 1552 N HA 0.440 5.179 4.740 -0.001 0.000 0.217 1552 N C 1.538 177.058 175.510 0.016 0.000 1.223 1552 N CA 1.642 54.702 53.050 0.017 0.000 0.896 1552 N CB 1.261 39.764 38.487 0.025 0.000 1.064 1552 N HN 1.319 nan 8.380 nan 0.000 0.518 1553 G N 0.509 109.316 108.800 0.011 0.000 4.039 1553 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.220 1553 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.220 1553 G C -0.143 174.760 174.900 0.006 0.000 1.391 1553 G CA 0.419 45.522 45.100 0.007 0.000 0.920 1553 G HN 0.190 nan 8.290 nan 0.000 0.599 1554 L N 0.939 122.170 121.223 0.014 0.000 2.341 1554 L HA 0.820 5.159 4.340 -0.001 0.000 0.267 1554 L C 0.261 177.150 176.870 0.031 0.000 1.009 1554 L CA -1.078 53.769 54.840 0.012 0.000 0.819 1554 L CB 2.290 44.353 42.059 0.008 0.000 1.323 1554 L HN 0.721 nan 8.230 nan 0.000 0.425 1555 R N -0.175 120.339 120.500 0.024 0.000 2.533 1555 R HA 0.625 4.964 4.340 -0.001 0.000 0.288 1555 R C -0.278 176.035 176.300 0.023 0.000 1.039 1555 R CA -0.674 55.461 56.100 0.058 0.000 0.909 1555 R CB 1.626 31.961 30.300 0.058 0.000 1.195 1555 R HN 0.670 nan 8.270 nan 0.000 0.438 1556 G N 1.580 110.416 108.800 0.059 0.000 3.228 1556 G HA2 0.169 4.128 3.960 -0.001 0.000 0.245 1556 G HA3 0.169 4.128 3.960 -0.001 0.000 0.245 1556 G C -0.445 174.259 174.900 -0.326 0.000 1.051 1556 G CA -0.162 44.845 45.100 -0.155 0.000 0.809 1556 G HN 0.478 nan 8.290 nan 0.000 0.531 1557 F N 2.118 122.138 119.950 0.116 0.000 2.879 1557 F HA 0.386 4.913 4.527 -0.001 0.000 0.354 1557 F C 0.517 176.404 175.800 0.145 0.000 1.291 1557 F CA -0.729 57.380 58.000 0.180 0.000 1.238 1557 F CB 0.749 39.828 39.000 0.132 0.000 1.005 1557 F HN -0.132 nan 8.300 nan 0.000 0.508 1558 S N 0.261 116.079 115.700 0.197 0.000 2.541 1558 S HA 0.751 5.220 4.470 -0.001 0.000 0.283 1558 S C 0.572 175.255 174.600 0.139 0.000 1.196 1558 S CA -0.306 57.978 58.200 0.141 0.000 1.062 1558 S CB 1.372 64.616 63.200 0.073 0.000 1.009 1558 S HN 0.773 nan 8.310 nan 0.000 0.502 1559 G N 2.141 111.021 108.800 0.133 0.000 2.741 1559 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.222 1559 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.222 1559 G C -0.128 174.898 174.900 0.210 0.000 1.364 1559 G CA -0.366 44.812 45.100 0.129 0.000 0.866 1559 G HN 0.605 nan 8.290 nan 0.000 0.555 1560 E N 1.043 121.364 120.200 0.201 0.000 2.481 1560 E HA 0.337 4.686 4.350 -0.001 0.000 0.198 1560 E C 1.720 178.576 176.600 0.426 0.000 1.027 1560 E CA 1.220 57.799 56.400 0.297 0.000 0.900 1560 E CB 0.179 29.996 29.700 0.194 0.000 0.993 1560 E HN 1.927 nan 8.360 nan 0.000 0.482 1561 G N 2.154 111.075 108.800 0.202 0.000 2.668 1561 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.266 1561 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.266 1561 G C -0.166 174.674 174.900 -0.100 0.000 1.328 1561 G CA 0.091 45.121 45.100 -0.116 0.000 0.911 1561 G HN 0.273 nan 8.290 nan 0.000 0.567 1562 R N -2.087 118.212 120.500 -0.336 0.000 2.888 1562 R HA 0.713 5.052 4.340 -0.001 0.000 0.264 1562 R C -1.051 175.137 176.300 -0.187 0.000 1.045 1562 R CA -0.947 55.057 56.100 -0.160 0.000 0.962 1562 R CB 2.286 32.510 30.300 -0.126 0.000 1.210 1562 R HN 0.492 nan 8.270 nan 0.000 0.479 1563 V N 1.424 121.318 119.914 -0.033 0.000 2.604 1563 V HA 0.390 4.510 4.120 -0.001 0.000 0.305 1563 V C -0.673 175.406 176.094 -0.025 0.000 1.043 1563 V CA -0.837 61.475 62.300 0.020 0.000 0.888 1563 V CB 1.950 33.837 31.823 0.107 0.000 0.995 1563 V HN 0.580 nan 8.190 nan 0.000 0.429 1564 K N 3.293 123.672 120.400 -0.035 0.000 2.507 1564 K HA 0.746 5.065 4.320 -0.001 0.000 0.253 1564 K C 0.054 176.632 176.600 -0.036 0.000 0.969 1564 K CA -0.263 55.993 56.287 -0.051 0.000 0.908 1564 K CB 1.845 34.294 32.500 -0.085 0.000 1.127 1564 K HN 1.000 nan 8.250 nan 0.000 0.437 1565 G N 0.670 109.453 108.800 -0.029 0.000 2.325 1565 G HA2 0.059 4.018 3.960 -0.001 0.000 0.295 1565 G HA3 0.059 4.018 3.960 -0.001 0.000 0.295 1565 G C -0.967 173.922 174.900 -0.019 0.000 1.274 1565 G CA -0.850 44.233 45.100 -0.028 0.000 0.857 1565 G HN 0.344 nan 8.290 nan 0.000 0.499 1566 S N -0.864 114.827 115.700 -0.016 0.000 2.563 1566 S HA 0.349 4.818 4.470 -0.001 0.000 0.269 1566 S C 1.793 176.391 174.600 -0.004 0.000 1.364 1566 S CA 0.564 58.760 58.200 -0.006 0.000 1.010 1566 S CB 0.994 64.195 63.200 0.003 0.000 0.877 1566 S HN 1.555 nan 8.310 nan 0.000 0.549 1567 G N 0.151 108.951 108.800 -0.000 0.000 2.598 1567 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.215 1567 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.215 1567 G C 0.622 175.522 174.900 -0.001 0.000 1.131 1567 G CA 0.177 45.275 45.100 -0.002 0.000 0.785 1567 G HN 0.648 nan 8.290 nan 0.000 0.539 1568 D N 0.866 121.273 120.400 0.012 0.000 2.347 1568 D HA 0.078 4.717 4.640 -0.001 0.000 0.213 1568 D C 1.755 178.066 176.300 0.018 0.000 0.985 1568 D CA 0.313 54.329 54.000 0.027 0.000 0.879 1568 D CB 0.114 40.947 40.800 0.056 0.000 0.919 1568 D HN 0.250 nan 8.370 nan 0.000 0.526 1569 A N 1.337 124.159 122.820 0.003 0.000 2.752 1569 A HA -0.002 4.317 4.320 -0.001 0.000 0.292 1569 A C 1.163 178.705 177.584 -0.070 0.000 1.597 1569 A CA 0.200 52.237 52.037 0.001 0.000 1.241 1569 A CB -0.288 18.715 19.000 0.004 0.000 1.061 1569 A HN 0.125 nan 8.150 nan 0.000 0.576 1570 Q N 0.644 120.332 119.800 -0.186 0.000 2.396 1570 Q HA 0.222 4.561 4.340 -0.001 0.000 0.220 1570 Q C -0.830 174.710 176.000 -0.767 0.000 0.900 1570 Q CA 0.567 56.035 55.803 -0.558 0.000 0.925 1570 Q CB 0.558 28.724 28.738 -0.954 0.000 1.065 1570 Q HN 0.769 nan 8.270 nan 0.000 0.535 1571 F N 0.216 120.246 119.950 0.133 0.000 2.508 1571 F HA 0.493 5.019 4.527 -0.000 0.000 0.325 1571 F C -0.308 175.612 175.800 0.201 0.000 1.090 1571 F CA -1.319 56.767 58.000 0.143 0.000 0.945 1571 F CB 1.443 40.525 39.000 0.137 0.000 1.156 1571 F HN -0.358 nan 8.300 nan 0.000 0.463 1572 V N 1.940 122.031 119.914 0.295 0.000 2.604 1572 V HA 0.716 4.835 4.120 -0.001 0.000 0.305 1572 V C -0.321 175.880 176.094 0.177 0.000 1.043 1572 V CA -1.158 61.270 62.300 0.213 0.000 0.888 1572 V CB 1.689 33.502 31.823 -0.016 0.000 0.995 1572 V HN 0.910 nan 8.190 nan 0.000 0.429 1573 A N 3.939 126.906 122.820 0.244 0.000 2.343 1573 A HA 0.510 4.829 4.320 -0.001 0.000 0.305 1573 A C 0.589 178.215 177.584 0.069 0.000 1.308 1573 A CA -0.164 51.952 52.037 0.133 0.000 0.949 1573 A CB 0.244 19.352 19.000 0.180 0.000 1.148 1573 A HN 0.875 nan 8.150 nan 0.000 0.545 1574 L N 1.730 122.953 121.223 -0.000 0.000 2.209 1574 L HA 0.194 4.534 4.340 -0.001 0.000 0.207 1574 L C 0.770 177.633 176.870 -0.012 0.000 1.094 1574 L CA 1.759 56.580 54.840 -0.031 0.000 0.790 1574 L CB -0.230 41.779 42.059 -0.085 0.000 0.932 1574 L HN 0.788 nan 8.230 nan 0.000 0.447 1575 Q N -0.992 118.795 119.800 -0.021 0.000 2.320 1575 Q HA 0.487 4.827 4.340 -0.001 0.000 0.272 1575 Q C -0.573 175.403 176.000 -0.041 0.000 1.023 1575 Q CA -0.263 55.523 55.803 -0.029 0.000 0.855 1575 Q CB 1.443 30.151 28.738 -0.050 0.000 1.367 1575 Q HN 0.228 nan 8.270 nan 0.000 0.406 1576 G N 1.304 110.083 108.800 -0.034 0.000 2.569 1576 G HA2 0.317 4.276 3.960 -0.001 0.000 0.249 1576 G HA3 0.317 4.276 3.960 -0.001 0.000 0.249 1576 G C -0.579 174.281 174.900 -0.067 0.000 1.216 1576 G CA -0.265 44.803 45.100 -0.053 0.000 0.845 1576 G HN 0.419 nan 8.290 nan 0.000 0.568 1577 S N -0.793 114.854 115.700 -0.088 0.000 2.554 1577 S HA 0.439 4.908 4.470 -0.001 0.000 0.278 1577 S C 1.071 175.628 174.600 -0.070 0.000 1.242 1577 S CA -0.701 57.445 58.200 -0.090 0.000 1.051 1577 S CB 1.122 64.247 63.200 -0.126 0.000 0.986 1577 S HN 0.595 nan 8.310 nan 0.000 0.502 1578 R N 1.457 121.921 120.500 -0.060 0.000 2.453 1578 R HA 0.121 4.461 4.340 -0.001 0.000 0.233 1578 R C 0.430 176.702 176.300 -0.047 0.000 0.895 1578 R CA 0.268 56.340 56.100 -0.048 0.000 1.028 1578 R CB 0.084 30.362 30.300 -0.037 0.000 1.255 1578 R HN 0.758 nan 8.270 nan 0.000 0.571 1579 N N -0.649 118.020 118.700 -0.053 0.000 2.203 1579 N HA 0.089 4.828 4.740 -0.001 0.000 0.207 1579 N C 0.959 176.433 175.510 -0.059 0.000 1.130 1579 N CA 0.729 53.750 53.050 -0.048 0.000 0.861 1579 N CB 1.103 39.566 38.487 -0.041 0.000 1.005 1579 N HN 0.157 nan 8.380 nan 0.000 0.507 1580 G N 0.056 108.810 108.800 -0.077 0.000 2.199 1580 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.254 1580 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.254 1580 G C -0.245 174.579 174.900 -0.126 0.000 0.982 1580 G CA 0.499 45.542 45.100 -0.095 0.000 0.632 1580 G HN 0.801 nan 8.290 nan 0.000 0.529 1581 E N -0.305 119.823 120.200 -0.120 0.000 2.281 1581 E HA 0.828 5.178 4.350 -0.001 0.000 0.262 1581 E C -0.539 175.952 176.600 -0.181 0.000 0.933 1581 E CA -0.663 55.648 56.400 -0.148 0.000 0.809 1581 E CB 1.914 31.568 29.700 -0.077 0.000 1.242 1581 E HN 0.118 nan 8.360 nan 0.000 0.418 1582 S N 0.535 116.085 115.700 -0.249 0.000 2.568 1582 S HA 0.566 5.036 4.470 -0.001 0.000 0.293 1582 S C -0.825 173.795 174.600 0.034 0.000 1.089 1582 S CA -0.792 57.260 58.200 -0.247 0.000 0.945 1582 S CB 0.875 63.694 63.200 -0.636 0.000 1.077 1582 S HN 0.442 nan 8.310 nan 0.000 0.485 1583 L N 1.896 123.208 121.223 0.148 0.000 2.370 1583 L HA 0.642 4.981 4.340 -0.001 0.000 0.266 1583 L C -1.202 175.864 176.870 0.326 0.000 1.002 1583 L CA -0.896 54.101 54.840 0.262 0.000 0.818 1583 L CB 1.724 43.850 42.059 0.112 0.000 1.325 1583 L HN 0.459 nan 8.230 nan 0.000 0.418 1584 L N 2.188 123.558 121.223 0.245 0.000 2.307 1584 L HA 0.822 5.161 4.340 -0.001 0.000 0.284 1584 L C -0.274 176.628 176.870 0.054 0.000 1.023 1584 L CA 0.045 54.959 54.840 0.123 0.000 0.810 1584 L CB 1.508 43.478 42.059 -0.150 0.000 1.231 1584 L HN 0.716 nan 8.230 nan 0.000 0.423 1585 A N 3.111 125.970 122.820 0.064 0.000 2.337 1585 A HA 0.312 4.631 4.320 -0.001 0.000 0.329 1585 A C 0.402 178.010 177.584 0.040 0.000 1.146 1585 A CA -0.509 51.550 52.037 0.036 0.000 0.800 1585 A CB 0.890 19.904 19.000 0.023 0.000 1.220 1585 A HN 0.843 nan 8.150 nan 0.000 0.472 1586 D N 0.667 121.082 120.400 0.025 0.000 2.277 1586 D HA -0.050 4.589 4.640 -0.001 0.000 0.208 1586 D C -0.108 176.208 176.300 0.027 0.000 0.962 1586 D CA 1.175 55.191 54.000 0.026 0.000 0.865 1586 D CB 0.161 40.971 40.800 0.015 0.000 0.939 1586 D HN 0.741 nan 8.370 nan 0.000 0.510 1587 N N -2.096 116.618 118.700 0.023 0.000 2.927 1587 N HA 0.073 4.812 4.740 -0.001 0.000 0.248 1587 N C 0.332 175.849 175.510 0.011 0.000 1.443 1587 N CA -0.647 52.419 53.050 0.027 0.000 0.870 1587 N CB 0.426 38.936 38.487 0.039 0.000 1.444 1587 N HN -0.381 nan 8.380 nan 0.000 0.519 1588 M N -0.092 119.516 119.600 0.014 0.000 2.213 1588 M HA -0.047 4.433 4.480 -0.001 0.000 0.263 1588 M C 1.094 177.411 176.300 0.029 0.000 1.062 1588 M CA 1.632 56.921 55.300 -0.019 0.000 1.105 1588 M CB -1.024 31.584 32.600 0.014 0.000 1.385 1588 M HN 0.621 nan 8.290 nan 0.000 0.417 1589 Q N -0.009 119.825 119.800 0.057 0.000 2.123 1589 Q HA -0.110 4.230 4.340 -0.001 0.000 0.199 1589 Q C 1.588 177.603 176.000 0.026 0.000 0.966 1589 Q CA 1.235 57.071 55.803 0.054 0.000 0.845 1589 Q CB -0.473 28.302 28.738 0.061 0.000 0.907 1589 Q HN 0.478 nan 8.270 nan 0.000 0.439 1590 D N -0.068 120.344 120.400 0.019 0.000 2.183 1590 D HA -0.065 4.574 4.640 -0.001 0.000 0.203 1590 D C 1.859 178.159 176.300 -0.001 0.000 0.969 1590 D CA 1.262 55.268 54.000 0.010 0.000 0.842 1590 D CB -0.399 40.408 40.800 0.012 0.000 0.957 1590 D HN 0.365 nan 8.370 nan 0.000 0.484 1591 G N 0.703 109.498 108.800 -0.008 0.000 2.421 1591 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 1591 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 1591 G C 1.830 176.704 174.900 -0.043 0.000 1.171 1591 G CA 0.689 45.774 45.100 -0.026 0.000 0.775 1591 G HN 0.240 nan 8.290 nan 0.000 0.543 1592 V N 0.948 120.836 119.914 -0.044 0.000 2.407 1592 V HA -0.130 3.990 4.120 -0.001 0.000 0.248 1592 V C 3.005 179.065 176.094 -0.056 0.000 1.055 1592 V CA 1.605 63.862 62.300 -0.072 0.000 1.049 1592 V CB -0.377 31.416 31.823 -0.050 0.000 0.662 1592 V HN 0.250 nan 8.190 nan 0.000 0.455 1593 R N -0.042 120.441 120.500 -0.027 0.000 2.073 1593 R HA -0.040 4.300 4.340 -0.001 0.000 0.234 1593 R C 2.167 178.454 176.300 -0.023 0.000 1.134 1593 R CA 1.568 57.656 56.100 -0.020 0.000 0.952 1593 R CB -0.794 29.502 30.300 -0.006 0.000 0.850 1593 R HN 0.450 nan 8.270 nan 0.000 0.433 1594 I N 0.770 121.328 120.570 -0.020 0.000 2.252 1594 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 1594 I C 2.533 178.634 176.117 -0.027 0.000 1.102 1594 I CA 1.260 62.551 61.300 -0.015 0.000 1.385 1594 I CB -0.478 37.520 38.000 -0.003 0.000 1.064 1594 I HN 0.092 nan 8.210 nan 0.000 0.414 1595 A N 0.896 123.689 122.820 -0.045 0.000 1.933 1595 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 1595 A C 2.379 179.925 177.584 -0.063 0.000 1.175 1595 A CA 1.411 53.411 52.037 -0.061 0.000 0.628 1595 A CB -0.540 18.404 19.000 -0.093 0.000 0.814 1595 A HN 0.311 nan 8.150 nan 0.000 0.444 1596 R N -0.218 120.244 120.500 -0.064 0.000 2.096 1596 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 1596 R C 0.836 177.113 176.300 -0.038 0.000 1.127 1596 R CA 1.458 57.525 56.100 -0.056 0.000 0.968 1596 R CB -0.240 30.030 30.300 -0.050 0.000 0.861 1596 R HN 0.481 nan 8.270 nan 0.000 0.440 1597 D N -0.183 120.199 120.400 -0.030 0.000 2.340 1597 D HA 0.014 4.654 4.640 -0.001 0.000 0.220 1597 D C -0.066 176.222 176.300 -0.020 0.000 1.039 1597 D CA 0.586 54.573 54.000 -0.021 0.000 0.866 1597 D CB 0.216 41.007 40.800 -0.015 0.000 0.913 1597 D HN 0.150 nan 8.370 nan 0.000 0.523 1598 N N 0.666 119.352 118.700 -0.025 0.000 2.687 1598 N HA 0.120 4.859 4.740 -0.001 0.000 0.275 1598 N C -2.160 173.331 175.510 -0.031 0.000 1.789 1598 N CA -0.924 52.113 53.050 -0.023 0.000 0.806 1598 N CB 1.995 40.472 38.487 -0.017 0.000 1.256 1598 N HN -0.108 nan 8.380 nan 0.000 0.500 1599 P HA -0.117 nan 4.420 nan 0.000 0.218 1599 P C 0.519 177.797 177.300 -0.035 0.000 1.146 1599 P CA 1.412 64.491 63.100 -0.036 0.000 0.820 1599 P CB 0.391 32.072 31.700 -0.031 0.000 0.778 1600 D N -2.163 118.218 120.400 -0.033 0.000 2.369 1600 D HA 0.098 4.737 4.640 -0.001 0.000 0.211 1600 D C 0.273 176.547 176.300 -0.042 0.000 1.077 1600 D CA 0.450 54.429 54.000 -0.035 0.000 0.842 1600 D CB 0.206 40.988 40.800 -0.030 0.000 0.947 1600 D HN 0.125 nan 8.370 nan 0.000 0.509 1601 S N 0.047 115.722 115.700 -0.041 0.000 2.578 1601 S HA 0.560 5.030 4.470 -0.001 0.000 0.283 1601 S C 0.583 175.148 174.600 -0.058 0.000 1.195 1601 S CA -0.780 57.391 58.200 -0.049 0.000 1.050 1601 S CB 2.052 65.233 63.200 -0.032 0.000 1.012 1601 S HN 0.152 nan 8.310 nan 0.000 0.511 1602 G N 0.619 109.368 108.800 -0.084 0.000 2.467 1602 G HA2 0.500 4.460 3.960 -0.001 0.000 0.257 1602 G HA3 0.500 4.460 3.960 -0.001 0.000 0.257 1602 G C -0.946 173.914 174.900 -0.067 0.000 1.227 1602 G CA -0.331 44.712 45.100 -0.096 0.000 0.835 1602 G HN 0.564 nan 8.290 nan 0.000 0.556 1603 V N 2.104 121.990 119.914 -0.047 0.000 2.483 1603 V HA 0.383 4.502 4.120 -0.001 0.000 0.297 1603 V C -0.265 175.836 176.094 0.011 0.000 1.027 1603 V CA -0.639 61.658 62.300 -0.005 0.000 0.855 1603 V CB 1.729 33.541 31.823 -0.018 0.000 0.995 1603 V HN 0.556 nan 8.190 nan 0.000 0.424 1604 V N 5.515 125.477 119.914 0.080 0.000 2.459 1604 V HA 0.531 4.650 4.120 -0.001 0.000 0.295 1604 V C -0.232 175.951 176.094 0.148 0.000 1.029 1604 V CA -0.652 61.720 62.300 0.121 0.000 0.874 1604 V CB 2.029 33.965 31.823 0.190 0.000 0.985 1604 V HN 0.596 nan 8.190 nan 0.000 0.438 1605 V N 5.056 125.051 119.914 0.134 0.000 2.384 1605 V HA 0.464 4.583 4.120 -0.001 0.000 0.287 1605 V C 0.262 176.464 176.094 0.180 0.000 1.020 1605 V CA -0.751 61.607 62.300 0.097 0.000 0.850 1605 V CB 1.534 33.329 31.823 -0.046 0.000 0.987 1605 V HN 0.870 nan 8.190 nan 0.000 0.436 1606 R N 4.928 125.537 120.500 0.181 0.000 2.220 1606 R HA 0.358 4.697 4.340 -0.001 0.000 0.340 1606 R C 0.881 177.170 176.300 -0.017 0.000 1.076 1606 R CA -0.301 55.858 56.100 0.098 0.000 0.920 1606 R CB 0.431 30.835 30.300 0.174 0.000 1.062 1606 R HN 0.879 nan 8.270 nan 0.000 0.469 1607 I N 0.957 121.481 120.570 -0.076 0.000 3.728 1607 I HA 0.299 4.468 4.170 -0.001 0.000 0.307 1607 I C 0.368 176.458 176.117 -0.045 0.000 1.276 1607 I CA -0.014 61.274 61.300 -0.020 0.000 1.285 1607 I CB 0.583 38.605 38.000 0.037 0.000 1.038 1607 I HN 0.358 nan 8.210 nan 0.000 0.445 1608 A N 1.861 124.607 122.820 -0.124 0.000 2.646 1608 A HA 0.624 4.943 4.320 -0.001 0.000 0.312 1608 A C 0.796 178.322 177.584 -0.097 0.000 1.245 1608 A CA -0.318 51.656 52.037 -0.105 0.000 0.755 1608 A CB -0.059 18.859 19.000 -0.137 0.000 1.132 1608 A HN 0.368 nan 8.150 nan 0.000 0.458 1609 G N 1.463 110.238 108.800 -0.042 0.000 2.306 1609 G HA2 0.056 4.015 3.960 -0.001 0.000 0.287 1609 G HA3 0.056 4.015 3.960 -0.001 0.000 0.287 1609 G C 0.294 175.191 174.900 -0.004 0.000 0.578 1609 G CA 1.151 46.242 45.100 -0.016 0.000 2.068 1609 G HN 0.836 nan 8.290 nan 0.000 0.535 1610 E N -0.161 120.044 120.200 0.008 0.000 4.087 1610 E HA 0.582 4.931 4.350 -0.001 0.000 0.195 1610 E C 1.637 178.296 176.600 0.099 0.000 0.963 1610 E CA -0.146 56.281 56.400 0.046 0.000 1.167 1610 E CB 0.228 29.956 29.700 0.047 0.000 1.838 1610 E HN 0.265 nan 8.360 nan 0.000 0.390 1611 G N -0.003 108.891 108.800 0.156 0.000 3.152 1611 G HA2 0.329 4.288 3.960 -0.001 0.000 0.157 1611 G HA3 0.329 4.288 3.960 -0.001 0.000 0.157 1611 G C -0.301 174.708 174.900 0.182 0.000 1.786 1611 G CA -0.092 45.085 45.100 0.129 0.000 1.055 1611 G HN 0.332 nan 8.290 nan 0.000 0.528 1612 R N -0.224 120.303 120.500 0.045 0.000 2.774 1612 R HA 0.357 4.697 4.340 -0.001 0.000 0.272 1612 R C -2.878 173.223 176.300 -0.331 0.000 1.000 1612 R CA -1.587 54.334 56.100 -0.299 0.000 0.906 1612 R CB 2.443 32.436 30.300 -0.512 0.000 1.227 1612 R HN 0.311 nan 8.270 nan 0.000 0.468 1613 P HA -0.007 nan 4.420 nan 0.000 0.276 1613 P C 0.524 177.806 177.300 -0.030 0.000 1.235 1613 P CA -0.283 62.590 63.100 -0.379 0.000 0.772 1613 P CB 0.434 31.783 31.700 -0.584 0.000 0.871 1614 W N 3.654 124.967 121.300 0.023 0.000 2.699 1614 W HA 0.028 4.687 4.660 -0.001 0.000 0.249 1614 W C -0.327 176.211 176.519 0.031 0.000 1.280 1614 W CA 0.174 57.559 57.345 0.067 0.000 1.345 1614 W CB -0.826 28.662 29.460 0.047 0.000 1.128 1614 W HN 0.208 nan 8.180 nan 0.000 0.642 1615 N N 2.364 120.623 118.700 -0.735 0.000 2.886 1615 N HA 0.177 4.916 4.740 -0.001 0.000 0.285 1615 N C -1.536 173.652 175.510 -0.535 0.000 1.706 1615 N CA -2.341 50.236 53.050 -0.787 0.000 0.904 1615 N CB 0.412 38.036 38.487 -1.439 0.000 1.224 1615 N HN -0.183 nan 8.380 nan 0.000 0.488 1616 P HA -0.039 nan 4.420 nan 0.000 0.220 1616 P C 1.359 178.364 177.300 -0.492 0.000 1.148 1616 P CA 0.748 63.510 63.100 -0.563 0.000 0.803 1616 P CB 0.123 31.227 31.700 -0.994 0.000 0.782 1617 G N 0.763 109.321 108.800 -0.404 0.000 2.450 1617 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.220 1617 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.220 1617 G C 1.669 176.401 174.900 -0.279 0.000 1.130 1617 G CA 0.828 45.746 45.100 -0.304 0.000 0.760 1617 G HN 0.406 nan 8.290 nan 0.000 0.557 1618 A N -0.344 122.282 122.820 -0.323 0.000 2.169 1618 A HA 0.421 4.740 4.320 -0.001 0.000 0.212 1618 A C 2.163 179.513 177.584 -0.390 0.000 1.153 1618 A CA 0.349 52.218 52.037 -0.281 0.000 0.756 1618 A CB -0.037 18.808 19.000 -0.257 0.000 0.813 1618 A HN 0.385 nan 8.150 nan 0.000 0.471 1619 I N -0.947 119.295 120.570 -0.548 0.000 2.685 1619 I HA -0.062 4.107 4.170 -0.001 0.000 0.251 1619 I C 2.497 178.347 176.117 -0.444 0.000 1.102 1619 I CA 1.697 62.506 61.300 -0.819 0.000 1.442 1619 I CB -0.032 37.459 38.000 -0.849 0.000 1.194 1619 I HN 0.418 nan 8.210 nan 0.000 0.448 1620 T N -3.074 111.275 114.554 -0.342 0.000 2.969 1620 T HA 0.340 4.689 4.350 -0.001 0.000 0.250 1620 T C 1.480 176.067 174.700 -0.187 0.000 1.021 1620 T CA 0.537 62.502 62.100 -0.224 0.000 1.003 1620 T CB 0.986 69.720 68.868 -0.222 0.000 1.040 1620 T HN 0.469 nan 8.240 nan 0.000 0.492 1621 G N 0.635 109.305 108.800 -0.217 0.000 2.157 1621 G HA2 0.023 3.983 3.960 -0.001 0.000 0.239 1621 G HA3 0.023 3.983 3.960 -0.001 0.000 0.239 1621 G C 0.320 175.112 174.900 -0.181 0.000 0.982 1621 G CA -0.310 44.689 45.100 -0.169 0.000 0.650 1621 G HN 1.144 nan 8.290 nan 0.000 0.527 1622 G N 0.140 108.794 108.800 -0.243 0.000 2.671 1622 G HA2 0.588 4.547 3.960 -0.001 0.000 0.318 1622 G HA3 0.588 4.547 3.960 -0.001 0.000 0.318 1622 G C 0.730 175.414 174.900 -0.360 0.000 1.250 1622 G CA 0.107 45.053 45.100 -0.256 0.000 1.028 1622 G HN 0.713 nan 8.290 nan 0.000 0.501 1623 R N 1.124 121.452 120.500 -0.287 0.000 2.276 1623 R HA 0.096 4.435 4.340 -0.001 0.000 0.203 1623 R C -0.139 175.954 176.300 -0.345 0.000 1.017 1623 R CA 0.176 56.089 56.100 -0.311 0.000 1.010 1623 R CB 0.059 30.250 30.300 -0.181 0.000 0.900 1623 R HN 0.258 nan 8.270 nan 0.000 0.469 1624 V N 1.797 121.530 119.914 -0.302 0.000 2.435 1624 V HA 0.205 4.324 4.120 -0.001 0.000 0.290 1624 V C -0.711 175.234 176.094 -0.249 0.000 1.030 1624 V CA -0.950 61.223 62.300 -0.213 0.000 0.881 1624 V CB 1.070 32.838 31.823 -0.092 0.000 0.983 1624 V HN 0.182 nan 8.190 nan 0.000 0.445 1625 W N 2.925 124.200 121.300 -0.041 0.000 2.304 1625 W HA 0.489 5.149 4.660 -0.001 0.000 0.313 1625 W C 1.382 177.881 176.519 -0.033 0.000 1.323 1625 W CA -0.116 57.203 57.345 -0.044 0.000 1.223 1625 W CB 0.958 30.393 29.460 -0.041 0.000 1.237 1625 W HN 0.775 nan 8.180 nan 0.000 0.535 1626 G N 1.311 110.239 108.800 0.213 0.000 2.683 1626 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.213 1626 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.213 1626 G C 0.273 175.239 174.900 0.109 0.000 1.142 1626 G CA 0.235 45.404 45.100 0.116 0.000 0.793 1626 G HN 0.562 nan 8.290 nan 0.000 0.534 1627 D N 0.035 120.520 120.400 0.141 0.000 3.123 1627 D HA 0.297 4.937 4.640 -0.001 0.000 0.305 1627 D C 0.235 176.554 176.300 0.031 0.000 1.373 1627 D CA -0.640 53.401 54.000 0.067 0.000 0.889 1627 D CB 0.228 41.056 40.800 0.048 0.000 1.070 1627 D HN 0.272 nan 8.370 nan 0.000 0.494 1628 I N 0.000 120.602 120.570 0.054 0.000 2.984 1628 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 1628 I CA 0.000 61.312 61.300 0.020 0.000 1.566 1628 I CB 0.000 38.044 38.000 0.073 0.000 1.214 1628 I HN 0.000 nan 8.210 nan 0.000 0.494