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_A 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 GD 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 0.000 176.282 176.300 -0.030 0.000 0.893 1476 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 1476 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 1477 E N 1.011 121.185 120.200 -0.043 0.000 2.118 1477 E HA -0.109 4.241 4.350 0.001 0.000 0.195 1477 E C 1.798 178.378 176.600 -0.033 0.000 0.992 1477 E CA 1.742 58.112 56.400 -0.050 0.000 0.804 1477 E CB 0.078 29.733 29.700 -0.074 0.000 0.741 1477 E HN 0.234 nan 8.360 nan 0.000 0.458 1478 V N 1.210 121.107 119.914 -0.029 0.000 2.453 1478 V HA -0.217 3.903 4.120 0.001 0.000 0.247 1478 V C 2.442 178.524 176.094 -0.019 0.000 1.048 1478 V CA 1.407 63.691 62.300 -0.026 0.000 1.049 1478 V CB -0.446 31.361 31.823 -0.027 0.000 0.672 1478 V HN 0.241 nan 8.190 nan 0.000 0.457 1479 M N 0.140 119.732 119.600 -0.014 0.000 2.117 1479 M HA -0.160 4.321 4.480 0.001 0.000 0.262 1479 M C 2.114 178.416 176.300 0.003 0.000 1.065 1479 M CA 1.635 56.932 55.300 -0.006 0.000 1.114 1479 M CB -0.564 32.032 32.600 -0.006 0.000 1.361 1479 M HN 0.409 nan 8.290 nan 0.000 0.408 1480 N N 0.569 119.268 118.700 -0.003 0.000 2.270 1480 N HA -0.040 4.701 4.740 0.001 0.000 0.181 1480 N C 1.694 177.215 175.510 0.019 0.000 1.016 1480 N CA 1.461 54.514 53.050 0.004 0.000 0.870 1480 N CB -0.292 38.190 38.487 -0.008 0.000 0.979 1480 N HN 0.309 nan 8.380 nan 0.000 0.431 1481 A N 1.583 124.411 122.820 0.012 0.000 1.873 1481 A HA -0.106 4.214 4.320 0.001 0.000 0.215 1481 A C 2.046 179.666 177.584 0.060 0.000 1.186 1481 A CA 1.165 53.219 52.037 0.028 0.000 0.616 1481 A CB -0.437 18.564 19.000 0.001 0.000 0.823 1481 A HN 0.276 nan 8.150 nan 0.000 0.442 1482 E N -0.893 119.327 120.200 0.033 0.000 2.204 1482 E HA -0.178 4.172 4.350 0.001 0.000 0.194 1482 E C 2.206 178.877 176.600 0.117 0.000 0.989 1482 E CA 1.003 57.438 56.400 0.058 0.000 0.824 1482 E CB -0.118 29.588 29.700 0.010 0.000 0.756 1482 E HN 0.617 nan 8.360 nan 0.000 0.477 1483 R N 0.725 121.271 120.500 0.076 0.000 2.119 1483 R HA -0.030 4.310 4.340 0.001 0.000 0.222 1483 R C 2.140 178.486 176.300 0.077 0.000 1.088 1483 R CA 0.517 56.657 56.100 0.066 0.000 0.984 1483 R CB 0.058 30.380 30.300 0.036 0.000 0.884 1483 R HN 0.147 nan 8.270 nan 0.000 0.447 1484 L N -0.186 121.091 121.223 0.090 0.000 2.109 1484 L HA -0.084 4.256 4.340 0.001 0.000 0.207 1484 L C 2.117 179.057 176.870 0.118 0.000 1.086 1484 L CA 0.870 55.761 54.840 0.085 0.000 0.760 1484 L CB -0.335 41.773 42.059 0.081 0.000 0.910 1484 L HN 0.213 nan 8.230 nan 0.000 0.437 1485 F N 0.875 120.830 119.950 0.009 0.000 2.102 1485 F HA -0.298 4.229 4.527 0.001 0.000 0.298 1485 F C 2.865 178.667 175.800 0.004 0.000 1.105 1485 F CA 1.734 59.738 58.000 0.008 0.000 1.239 1485 F CB -0.146 38.855 39.000 0.001 0.000 0.991 1485 F HN 0.149 nan 8.300 nan 0.000 0.474 1486 S N -0.744 115.036 115.700 0.132 0.000 2.359 1486 S HA -0.283 4.188 4.470 0.001 0.000 0.224 1486 S C 2.060 176.622 174.600 -0.064 0.000 1.035 1486 S CA 1.832 60.047 58.200 0.025 0.000 1.018 1486 S CB -1.716 61.530 63.200 0.076 0.000 0.876 1486 S HN 0.599 nan 8.310 nan 0.000 0.448 1487 T N 0.097 114.631 114.554 -0.034 0.000 3.072 1487 T HA 0.448 4.799 4.350 0.001 0.000 0.266 1487 T C 0.713 175.372 174.700 -0.069 0.000 1.127 1487 T CA 0.378 62.454 62.100 -0.040 0.000 1.107 1487 T CB -0.648 68.212 68.868 -0.012 0.000 0.910 1487 T HN 0.680 nan 8.240 nan 0.000 0.513 1488 A N 1.339 124.087 122.820 -0.121 0.000 2.313 1488 A HA 0.637 4.957 4.320 0.001 0.000 0.261 1488 A C 0.414 177.893 177.584 -0.174 0.000 1.090 1488 A CA -0.827 51.131 52.037 -0.132 0.000 0.807 1488 A CB 0.410 19.316 19.000 -0.156 0.000 1.055 1488 A HN 0.553 nan 8.150 nan 0.000 0.492 1489 R N 0.431 120.864 120.500 -0.113 0.000 2.536 1489 R HA 0.336 4.676 4.340 0.001 0.000 0.279 1489 R C -0.497 175.711 176.300 -0.153 0.000 1.001 1489 R CA -0.554 55.481 56.100 -0.108 0.000 1.027 1489 R CB 0.985 31.259 30.300 -0.043 0.000 1.096 1489 R HN 0.798 nan 8.270 nan 0.000 0.502 1490 E N 1.878 121.987 120.200 -0.151 0.000 2.383 1490 E HA -0.011 4.339 4.350 0.001 0.000 0.264 1490 E C 1.066 177.571 176.600 -0.158 0.000 1.050 1490 E CA -0.138 56.161 56.400 -0.168 0.000 0.896 1490 E CB 0.781 30.408 29.700 -0.121 0.000 0.982 1490 E HN 0.432 nan 8.360 nan 0.000 0.424 1491 L N 1.968 123.049 121.223 -0.238 0.000 2.187 1491 L HA -0.198 4.143 4.340 0.001 0.000 0.213 1491 L C 2.311 179.110 176.870 -0.118 0.000 1.100 1491 L CA 1.209 55.888 54.840 -0.268 0.000 0.765 1491 L CB -0.511 41.299 42.059 -0.415 0.000 0.904 1491 L HN 0.463 nan 8.230 nan 0.000 0.437 1492 R N 0.139 120.583 120.500 -0.095 0.000 2.148 1492 R HA -0.116 4.224 4.340 0.001 0.000 0.227 1492 R C 1.230 177.510 176.300 -0.034 0.000 1.103 1492 R CA 1.105 57.173 56.100 -0.053 0.000 0.983 1492 R CB -0.216 30.055 30.300 -0.047 0.000 0.874 1492 R HN 0.418 nan 8.270 nan 0.000 0.451 1493 D N 0.446 120.824 120.400 -0.037 0.000 2.349 1493 D HA -0.009 4.631 4.640 0.001 0.000 0.224 1493 D C 0.458 176.757 176.300 -0.002 0.000 1.029 1493 D CA 0.517 54.504 54.000 -0.020 0.000 0.879 1493 D CB 0.412 41.196 40.800 -0.027 0.000 0.906 1493 D HN 0.085 nan 8.370 nan 0.000 0.528 1494 V N -3.240 116.681 119.914 0.011 0.000 2.789 1494 V HA 0.725 4.846 4.120 0.001 0.000 0.311 1494 V C 1.161 177.288 176.094 0.054 0.000 1.073 1494 V CA -0.848 61.478 62.300 0.043 0.000 0.921 1494 V CB 1.678 33.553 31.823 0.086 0.000 1.009 1494 V HN -0.119 nan 8.190 nan 0.000 0.426 1495 A N 3.331 126.180 122.820 0.048 0.000 1.917 1495 A HA -0.050 4.271 4.320 0.001 0.000 0.219 1495 A C 2.289 179.917 177.584 0.073 0.000 1.182 1495 A CA 2.852 54.916 52.037 0.045 0.000 0.633 1495 A CB -0.928 18.091 19.000 0.031 0.000 0.819 1495 A HN 1.860 nan 8.150 nan 0.000 0.448 1496 A N -0.702 122.182 122.820 0.107 0.000 1.902 1496 A HA 0.109 4.429 4.320 0.001 0.000 0.217 1496 A C 2.434 180.183 177.584 0.274 0.000 1.181 1496 A CA 2.028 54.160 52.037 0.158 0.000 0.623 1496 A CB -1.386 17.692 19.000 0.131 0.000 0.818 1496 A HN 0.772 nan 8.150 nan 0.000 0.443 1497 G N -0.798 108.176 108.800 0.288 0.000 2.402 1497 G HA2 -0.195 3.765 3.960 0.001 0.000 0.216 1497 G HA3 -0.195 3.765 3.960 0.001 0.000 0.216 1497 G C 1.763 176.678 174.900 0.024 0.000 1.162 1497 G CA 0.793 45.951 45.100 0.096 0.000 0.777 1497 G HN 0.545 nan 8.290 nan 0.000 0.539 1498 R N 0.457 120.975 120.500 0.031 0.000 2.096 1498 R HA 0.006 4.346 4.340 0.001 0.000 0.235 1498 R C 3.019 179.336 176.300 0.029 0.000 1.127 1498 R CA 1.087 57.196 56.100 0.014 0.000 0.968 1498 R CB -0.350 29.957 30.300 0.013 0.000 0.861 1498 R HN 0.355 nan 8.270 nan 0.000 0.440 1499 A N 0.639 123.491 122.820 0.053 0.000 1.877 1499 A HA -0.128 4.193 4.320 0.001 0.000 0.216 1499 A C 2.333 179.953 177.584 0.059 0.000 1.186 1499 A CA 1.493 53.561 52.037 0.052 0.000 0.620 1499 A CB -0.529 18.506 19.000 0.059 0.000 0.822 1499 A HN 0.126 nan 8.150 nan 0.000 0.443 1500 V N -0.059 119.912 119.914 0.094 0.000 2.427 1500 V HA -0.211 3.910 4.120 0.001 0.000 0.248 1500 V C 2.525 178.645 176.094 0.043 0.000 1.051 1500 V CA 1.752 64.111 62.300 0.098 0.000 1.048 1500 V CB -0.689 31.253 31.823 0.198 0.000 0.666 1500 V HN 0.546 nan 8.190 nan 0.000 0.456 1501 L N -0.320 120.911 121.223 0.012 0.000 2.093 1501 L HA -0.152 4.189 4.340 0.001 0.000 0.208 1501 L C 2.706 179.578 176.870 0.004 0.000 1.085 1501 L CA 1.712 56.547 54.840 -0.008 0.000 0.755 1501 L CB -0.522 41.520 42.059 -0.028 0.000 0.904 1501 L HN 0.253 nan 8.230 nan 0.000 0.435 1502 R N -0.211 120.296 120.500 0.011 0.000 2.120 1502 R HA -0.201 4.139 4.340 0.001 0.000 0.234 1502 R C 2.409 178.718 176.300 0.014 0.000 1.123 1502 R CA 1.149 57.256 56.100 0.011 0.000 0.975 1502 R CB -0.169 30.139 30.300 0.013 0.000 0.866 1502 R HN 0.259 nan 8.270 nan 0.000 0.446 1503 Q N 0.402 120.215 119.800 0.021 0.000 2.170 1503 Q HA -0.089 4.252 4.340 0.001 0.000 0.203 1503 Q C 1.371 177.381 176.000 0.017 0.000 0.976 1503 Q CA 1.911 57.727 55.803 0.021 0.000 0.858 1503 Q CB 0.006 28.762 28.738 0.030 0.000 0.907 1503 Q HN 0.457 nan 8.270 nan 0.000 0.433 1504 A N -0.930 121.899 122.820 0.016 0.000 2.238 1504 A HA 0.366 4.687 4.320 0.001 0.000 0.210 1504 A C 1.392 178.980 177.584 0.007 0.000 1.179 1504 A CA 0.937 52.981 52.037 0.011 0.000 0.827 1504 A CB -0.132 18.874 19.000 0.011 0.000 0.856 1504 A HN 0.536 nan 8.150 nan 0.000 0.488 1505 G N -1.116 107.688 108.800 0.006 0.000 2.136 1505 G HA2 -0.218 3.743 3.960 0.001 0.000 0.242 1505 G HA3 -0.218 3.743 3.960 0.001 0.000 0.242 1505 G C 0.487 175.387 174.900 0.000 0.000 0.989 1505 G CA 0.442 45.544 45.100 0.003 0.000 0.682 1505 G HN 0.523 nan 8.290 nan 0.000 0.522 1506 L N -0.342 120.880 121.223 -0.002 0.000 2.693 1506 L HA 0.451 4.791 4.340 0.001 0.000 0.235 1506 L C 2.617 179.481 176.870 -0.010 0.000 1.127 1506 L CA 0.650 55.486 54.840 -0.006 0.000 0.914 1506 L CB 0.136 42.189 42.059 -0.010 0.000 1.193 1506 L HN 0.277 nan 8.230 nan 0.000 0.502 1507 A N 0.590 123.405 122.820 -0.007 0.000 2.125 1507 A HA -0.039 4.281 4.320 0.001 0.000 0.219 1507 A C 2.252 179.831 177.584 -0.008 0.000 1.156 1507 A CA 1.517 53.549 52.037 -0.009 0.000 0.671 1507 A CB -0.649 18.349 19.000 -0.003 0.000 0.794 1507 A HN 0.422 nan 8.150 nan 0.000 0.459 1508 G N -0.545 108.251 108.800 -0.006 0.000 2.464 1508 G HA2 0.333 4.293 3.960 0.001 0.000 0.217 1508 G HA3 0.333 4.293 3.960 0.001 0.000 0.217 1508 G C 0.825 175.721 174.900 -0.007 0.000 1.138 1508 G CA 0.698 45.795 45.100 -0.005 0.000 0.793 1508 G HN 0.743 nan 8.290 nan 0.000 0.539 1509 G N -0.415 108.381 108.800 -0.008 0.000 2.502 1509 G HA2 0.389 4.349 3.960 0.001 0.000 0.305 1509 G HA3 0.389 4.349 3.960 0.001 0.000 0.305 1509 G C -1.077 173.816 174.900 -0.011 0.000 1.190 1509 G CA -0.394 44.701 45.100 -0.008 0.000 0.933 1509 G HN 0.007 nan 8.290 nan 0.000 0.503 1510 D N -0.159 120.236 120.400 -0.010 0.000 2.517 1510 D HA 0.239 4.880 4.640 0.001 0.000 0.220 1510 D C 0.526 176.819 176.300 -0.011 0.000 1.158 1510 D CA -0.101 53.893 54.000 -0.011 0.000 0.992 1510 D CB 0.049 40.844 40.800 -0.008 0.000 1.058 1510 D HN 0.194 nan 8.370 nan 0.000 0.516 1511 S N 3.159 118.848 115.700 -0.018 0.000 2.548 1511 S HA 0.335 4.805 4.470 0.001 0.000 0.277 1511 S C -1.612 172.977 174.600 -0.019 0.000 1.315 1511 S CA -1.130 57.058 58.200 -0.020 0.000 1.050 1511 S CB 1.168 64.347 63.200 -0.035 0.000 0.918 1511 S HN 0.373 nan 8.310 nan 0.000 0.497 1512 P HA 0.282 nan 4.420 nan 0.000 0.274 1512 P C -0.009 177.325 177.300 0.057 0.000 1.352 1512 P CA -0.133 62.988 63.100 0.034 0.000 0.947 1512 P CB -0.043 31.701 31.700 0.072 0.000 1.437 1513 A N 1.239 124.061 122.820 0.004 0.000 2.483 1513 A HA 0.328 4.649 4.320 0.001 0.000 0.238 1513 A C 0.443 177.954 177.584 -0.122 0.000 1.070 1513 A CA 0.333 52.361 52.037 -0.014 0.000 0.770 1513 A CB 0.095 19.043 19.000 -0.086 0.000 1.008 1513 A HN 0.147 nan 8.150 nan 0.000 0.497 1514 R N -0.360 120.079 120.500 -0.102 0.000 2.817 1514 R HA 0.555 4.895 4.340 0.001 0.000 0.268 1514 R C -1.749 174.449 176.300 -0.171 0.000 1.027 1514 R CA -0.726 55.230 56.100 -0.239 0.000 0.928 1514 R CB 1.212 31.273 30.300 -0.397 0.000 1.228 1514 R HN 0.557 nan 8.270 nan 0.000 0.469 1515 F N 2.142 122.084 119.950 -0.014 0.000 2.421 1515 F HA 0.574 5.101 4.527 0.000 0.000 0.337 1515 F C 0.474 176.288 175.800 0.022 0.000 1.105 1515 F CA -0.845 57.163 58.000 0.013 0.000 1.049 1515 F CB 1.224 40.221 39.000 -0.005 0.000 1.139 1515 F HN 0.319 nan 8.300 nan 0.000 0.479 1516 I N -0.024 120.708 120.570 0.270 0.000 3.006 1516 I HA 0.906 5.076 4.170 0.001 0.000 0.306 1516 I C -1.329 174.854 176.117 0.112 0.000 1.250 1516 I CA -1.229 60.168 61.300 0.162 0.000 0.996 1516 I CB 2.443 40.544 38.000 0.168 0.000 1.261 1516 I HN 0.522 nan 8.210 nan 0.000 0.442 1517 A N 4.594 127.453 122.820 0.065 0.000 2.943 1517 A HA 0.607 4.927 4.320 0.001 0.000 0.327 1517 A C -1.665 175.933 177.584 0.024 0.000 1.141 1517 A CA -0.862 51.195 52.037 0.033 0.000 0.773 1517 A CB -0.194 18.809 19.000 0.005 0.000 1.143 1517 A HN 0.786 nan 8.150 nan 0.000 0.463 1518 P HA 0.175 nan 4.420 nan 0.000 0.225 1518 P C 0.860 178.157 177.300 -0.004 0.000 1.156 1518 P CA 1.398 64.506 63.100 0.013 0.000 0.787 1518 P CB 0.121 31.831 31.700 0.016 0.000 0.802 1519 G N 0.747 109.545 108.800 -0.003 0.000 2.758 1519 G HA2 -0.179 3.781 3.960 0.001 0.000 0.686 1519 G HA3 -0.179 3.781 3.960 0.001 0.000 0.686 1519 G C -0.840 174.051 174.900 -0.015 0.000 1.389 1519 G CA -0.744 44.350 45.100 -0.010 0.000 0.845 1519 G HN 0.405 nan 8.290 nan 0.000 0.572 1520 R N 0.257 120.751 120.500 -0.010 0.000 2.539 1520 R HA 0.410 4.751 4.340 0.001 0.000 0.275 1520 R C 1.678 177.939 176.300 -0.066 0.000 1.077 1520 R CA 0.113 56.207 56.100 -0.010 0.000 1.097 1520 R CB 0.962 31.279 30.300 0.028 0.000 1.018 1520 R HN 0.684 nan 8.270 nan 0.000 0.483 1521 K N 1.391 121.708 120.400 -0.138 0.000 2.167 1521 K HA -0.055 4.266 4.320 0.001 0.000 0.203 1521 K C -0.249 176.055 176.600 -0.493 0.000 1.052 1521 K CA 1.122 57.191 56.287 -0.364 0.000 0.956 1521 K CB 0.343 32.505 32.500 -0.562 0.000 0.735 1521 K HN 0.540 nan 8.250 nan 0.000 0.451 1522 Y N 2.843 123.147 120.300 0.007 0.000 2.919 1522 Y HA 0.311 4.863 4.550 0.003 0.000 0.341 1522 Y C -2.121 173.787 175.900 0.013 0.000 1.045 1522 Y CA -2.657 55.449 58.100 0.009 0.000 1.218 1522 Y CB 0.531 38.995 38.460 0.006 0.000 1.137 1522 Y HN 0.126 nan 8.280 nan 0.000 0.577 1523 P HA -0.070 nan 4.420 nan 0.000 0.268 1523 P C -0.518 176.849 177.300 0.112 0.000 1.208 1523 P CA -0.350 62.804 63.100 0.090 0.000 0.777 1523 P CB 1.158 32.891 31.700 0.056 0.000 0.875 1524 Q N 2.996 122.866 119.800 0.116 0.000 2.311 1524 Q HA 0.164 4.504 4.340 0.001 0.000 0.272 1524 Q C -1.897 174.183 176.000 0.134 0.000 1.012 1524 Q CA -1.446 54.406 55.803 0.082 0.000 0.891 1524 Q CB 0.250 29.004 28.738 0.027 0.000 1.201 1524 Q HN 0.314 nan 8.270 nan 0.000 0.391 1525 P HA 0.107 nan 4.420 nan 0.000 0.275 1525 P C -1.559 175.741 177.300 0.000 0.000 1.228 1525 P CA 0.054 63.201 63.100 0.077 0.000 0.786 1525 P CB 0.493 32.208 31.700 0.024 0.000 0.927 1526 Y N -0.407 119.849 120.300 -0.074 0.000 2.499 1526 Y HA 0.315 4.865 4.550 0.001 0.000 0.347 1526 Y C 0.213 176.043 175.900 -0.116 0.000 0.987 1526 Y CA -1.007 57.019 58.100 -0.123 0.000 1.044 1526 Y CB 2.101 40.473 38.460 -0.147 0.000 1.245 1526 Y HN 0.024 nan 8.280 nan 0.000 0.461 1527 V N 3.110 122.996 119.914 -0.047 0.000 2.432 1527 V HA 0.723 4.843 4.120 0.001 0.000 0.275 1527 V C -0.123 175.992 176.094 0.035 0.000 1.043 1527 V CA -0.523 61.744 62.300 -0.055 0.000 0.925 1527 V CB 0.711 32.361 31.823 -0.288 0.000 0.985 1527 V HN 0.825 nan 8.190 nan 0.000 0.466 1528 A N 6.431 129.329 122.820 0.129 0.000 2.365 1528 A HA 0.934 5.254 4.320 0.001 0.000 0.318 1528 A C -1.007 176.751 177.584 0.290 0.000 1.091 1528 A CA -0.578 51.578 52.037 0.198 0.000 0.763 1528 A CB 1.150 20.206 19.000 0.093 0.000 1.248 1528 A HN 0.755 nan 8.150 nan 0.000 0.442 1529 L N 2.673 124.138 121.223 0.403 0.000 2.354 1529 L HA 0.582 4.923 4.340 0.001 0.000 0.264 1529 L C -2.302 174.683 176.870 0.192 0.000 1.008 1529 L CA -2.254 52.758 54.840 0.287 0.000 0.819 1529 L CB 2.934 45.139 42.059 0.244 0.000 1.339 1529 L HN 0.514 nan 8.230 nan 0.000 0.420 1530 P HA 0.285 nan 4.420 nan 0.000 0.278 1530 P C -1.344 175.857 177.300 -0.165 0.000 1.238 1530 P CA -0.304 62.749 63.100 -0.078 0.000 0.794 1530 P CB 1.729 33.371 31.700 -0.097 0.000 0.955 1531 A N 2.545 125.133 122.820 -0.386 0.000 2.356 1531 A HA 0.856 5.176 4.320 0.001 0.000 0.323 1531 A C -1.134 176.076 177.584 -0.622 0.000 1.119 1531 A CA -0.478 51.412 52.037 -0.245 0.000 0.790 1531 A CB 0.715 19.691 19.000 -0.040 0.000 1.273 1531 A HN 0.418 nan 8.150 nan 0.000 0.452 1532 F N -0.157 119.862 119.950 0.114 0.000 2.626 1532 F HA 0.465 4.993 4.527 0.000 0.000 0.311 1532 F C -0.074 175.828 175.800 0.171 0.000 1.088 1532 F CA -0.909 57.161 58.000 0.116 0.000 0.949 1532 F CB 1.608 40.667 39.000 0.099 0.000 1.322 1532 F HN 0.710 nan 8.300 nan 0.000 0.461 1533 D N -0.549 120.053 120.400 0.336 0.000 2.451 1533 D HA 0.248 4.889 4.640 0.001 0.000 0.259 1533 D C 0.966 177.499 176.300 0.389 0.000 1.201 1533 D CA -0.794 53.374 54.000 0.281 0.000 1.028 1533 D CB 0.497 41.404 40.800 0.179 0.000 1.095 1533 D HN 0.652 nan 8.370 nan 0.000 0.539 1534 R N -0.378 120.368 120.500 0.409 0.000 2.377 1534 R HA -0.037 4.303 4.340 0.001 0.000 0.207 1534 R C 0.017 176.414 176.300 0.161 0.000 1.075 1534 R CA 0.588 56.932 56.100 0.408 0.000 1.035 1534 R CB -0.608 29.958 30.300 0.444 0.000 0.857 1534 R HN 0.254 nan 8.270 nan 0.000 0.475 1535 N N 0.357 119.130 118.700 0.121 0.000 2.236 1535 N HA 0.068 4.809 4.740 0.001 0.000 0.196 1535 N C 0.665 175.991 175.510 -0.306 0.000 1.114 1535 N CA 0.910 53.947 53.050 -0.022 0.000 0.859 1535 N CB 1.297 39.932 38.487 0.246 0.000 0.982 1535 N HN 0.526 nan 8.380 nan 0.000 0.493 1536 G N 1.223 109.927 108.800 -0.160 0.000 2.132 1536 G HA2 -0.267 3.693 3.960 0.001 0.000 0.234 1536 G HA3 -0.267 3.693 3.960 0.001 0.000 0.234 1536 G C 0.028 174.958 174.900 0.050 0.000 0.989 1536 G CA 0.066 45.049 45.100 -0.196 0.000 0.676 1536 G HN 0.396 nan 8.290 nan 0.000 0.522 1537 K N 0.693 121.199 120.400 0.177 0.000 2.118 1537 K HA 0.629 4.949 4.320 0.001 0.000 0.254 1537 K C 0.698 177.450 176.600 0.253 0.000 0.961 1537 K CA -0.362 56.049 56.287 0.208 0.000 0.876 1537 K CB 0.804 33.378 32.500 0.123 0.000 1.077 1537 K HN 0.065 nan 8.250 nan 0.000 0.440 1538 S N 1.188 116.968 115.700 0.133 0.000 2.558 1538 S HA 0.075 4.545 4.470 0.001 0.000 0.293 1538 S C 0.349 174.913 174.600 -0.060 0.000 1.292 1538 S CA 0.208 58.354 58.200 -0.089 0.000 1.063 1538 S CB 0.981 64.134 63.200 -0.079 0.000 0.831 1538 S HN 0.704 nan 8.310 nan 0.000 0.499 1539 A N 2.025 124.765 122.820 -0.133 0.000 2.653 1539 A HA 0.666 4.986 4.320 0.001 0.000 0.248 1539 A C 0.787 178.328 177.584 -0.071 0.000 1.211 1539 A CA 0.415 52.420 52.037 -0.053 0.000 0.991 1539 A CB 0.096 19.099 19.000 0.005 0.000 1.252 1539 A HN 1.330 nan 8.150 nan 0.000 0.593 1540 G N -0.715 108.011 108.800 -0.122 0.000 2.288 1540 G HA2 0.307 4.267 3.960 0.001 0.000 0.227 1540 G HA3 0.307 4.267 3.960 0.001 0.000 0.227 1540 G C -1.536 173.309 174.900 -0.093 0.000 1.339 1540 G CA -0.163 44.885 45.100 -0.085 0.000 1.057 1540 G HN 0.548 nan 8.290 nan 0.000 0.470 1541 I N -0.666 119.885 120.570 -0.032 0.000 2.827 1541 I HA 0.473 4.643 4.170 0.001 0.000 0.298 1541 I C -1.445 174.736 176.117 0.106 0.000 1.235 1541 I CA -0.484 60.829 61.300 0.021 0.000 1.021 1541 I CB 2.857 40.852 38.000 -0.009 0.000 1.259 1541 I HN 0.743 nan 8.210 nan 0.000 0.427 1542 W N 7.224 128.507 121.300 -0.029 0.000 2.433 1542 W HA 0.739 5.399 4.660 -0.001 0.000 0.315 1542 W C -1.735 174.786 176.519 0.004 0.000 1.087 1542 W CA -0.313 57.030 57.345 -0.002 0.000 1.205 1542 W CB 0.877 30.356 29.460 0.031 0.000 1.288 1542 W HN 0.226 nan 8.180 nan 0.000 0.504 1543 L N 5.480 126.321 121.223 -0.636 0.000 2.323 1543 L HA 0.534 4.875 4.340 0.001 0.000 0.265 1543 L C -0.812 175.482 176.870 -0.960 0.000 1.012 1543 L CA -1.294 53.205 54.840 -0.568 0.000 0.820 1543 L CB 2.097 43.970 42.059 -0.310 0.000 1.334 1543 L HN 0.481 nan 8.230 nan 0.000 0.427 1544 N N 1.407 119.778 118.700 -0.548 0.000 2.455 1544 N HA 0.377 5.118 4.740 0.001 0.000 0.285 1544 N C -2.902 172.367 175.510 -0.402 0.000 1.080 1544 N CA -1.161 51.578 53.050 -0.520 0.000 0.932 1544 N CB 2.937 41.021 38.487 -0.672 0.000 1.610 1544 N HN 0.178 nan 8.380 nan 0.000 0.493 1545 P HA 0.094 nan 4.420 nan 0.000 0.271 1545 P C -0.718 176.271 177.300 -0.518 0.000 1.216 1545 P CA -0.437 62.063 63.100 -0.999 0.000 0.771 1545 P CB 0.950 32.160 31.700 -0.817 0.000 0.864 1546 L N 3.489 124.439 121.223 -0.455 0.000 2.290 1546 L HA 0.483 4.823 4.340 0.001 0.000 0.284 1546 L C 0.354 177.109 176.870 -0.191 0.000 1.078 1546 L CA 0.692 55.386 54.840 -0.244 0.000 0.815 1546 L CB 0.887 42.845 42.059 -0.168 0.000 1.162 1546 L HN 0.438 nan 8.230 nan 0.000 0.435 1547 T N 1.939 116.417 114.554 -0.127 0.000 2.804 1547 T HA 0.603 4.953 4.350 0.001 0.000 0.290 1547 T C -0.297 174.373 174.700 -0.051 0.000 1.099 1547 T CA 0.087 62.132 62.100 -0.092 0.000 1.011 1547 T CB 1.131 69.945 68.868 -0.090 0.000 1.291 1547 T HN 0.796 nan 8.240 nan 0.000 0.523 1548 T N 0.165 114.696 114.554 -0.038 0.000 2.788 1548 T HA 0.578 4.928 4.350 0.001 0.000 0.287 1548 T C -0.737 173.956 174.700 -0.011 0.000 1.007 1548 T CA -0.489 61.598 62.100 -0.021 0.000 1.005 1548 T CB 0.892 69.748 68.868 -0.019 0.000 1.012 1548 T HN 0.621 nan 8.240 nan 0.000 0.530 1549 D N 0.359 120.758 120.400 -0.002 0.000 2.738 1549 D HA 0.273 4.913 4.640 0.001 0.000 0.218 1549 D C -1.806 174.497 176.300 0.006 0.000 1.345 1549 D CA -0.559 53.444 54.000 0.006 0.000 0.943 1549 D CB 1.059 41.868 40.800 0.016 0.000 1.514 1549 D HN 0.676 nan 8.370 nan 0.000 0.585 1550 D N 2.582 122.985 120.400 0.004 0.000 2.325 1550 D HA 0.519 5.159 4.640 0.001 0.000 0.251 1550 D C 1.312 177.617 176.300 0.007 0.000 1.196 1550 D CA -0.028 53.974 54.000 0.004 0.000 0.866 1550 D CB 1.268 42.070 40.800 0.002 0.000 1.101 1550 D HN 0.606 nan 8.370 nan 0.000 0.476 1551 G N 2.972 111.776 108.800 0.007 0.000 2.905 1551 G HA2 -0.243 3.717 3.960 0.001 0.000 0.196 1551 G HA3 -0.243 3.717 3.960 0.001 0.000 0.196 1551 G C 0.726 175.633 174.900 0.011 0.000 1.044 1551 G CA -0.397 44.709 45.100 0.009 0.000 0.778 1551 G HN 0.482 nan 8.290 nan 0.000 0.474 1552 N N -0.056 118.652 118.700 0.014 0.000 2.118 1552 N HA 0.438 5.179 4.740 0.001 0.000 0.226 1552 N C 1.504 177.024 175.510 0.016 0.000 1.305 1552 N CA 1.629 54.689 53.050 0.017 0.000 0.890 1552 N CB 1.479 39.981 38.487 0.025 0.000 1.118 1552 N HN 1.285 nan 8.380 nan 0.000 0.511 1553 G N 0.686 109.492 108.800 0.011 0.000 5.155 1553 G HA2 -0.288 3.673 3.960 0.001 0.000 0.239 1553 G HA3 -0.288 3.673 3.960 0.001 0.000 0.239 1553 G C -0.235 174.669 174.900 0.006 0.000 1.409 1553 G CA 0.253 45.357 45.100 0.007 0.000 0.927 1553 G HN 0.150 nan 8.290 nan 0.000 0.710 1554 L N 0.528 121.760 121.223 0.014 0.000 2.342 1554 L HA 0.784 5.125 4.340 0.001 0.000 0.271 1554 L C 0.371 177.259 176.870 0.030 0.000 1.008 1554 L CA -0.881 53.966 54.840 0.012 0.000 0.818 1554 L CB 2.180 44.245 42.059 0.010 0.000 1.296 1554 L HN 0.462 nan 8.230 nan 0.000 0.427 1555 R N 0.314 120.825 120.500 0.019 0.000 2.476 1555 R HA 0.506 4.846 4.340 0.001 0.000 0.305 1555 R C 0.164 176.473 176.300 0.014 0.000 0.965 1555 R CA -0.197 55.929 56.100 0.043 0.000 0.867 1555 R CB 1.759 32.077 30.300 0.029 0.000 1.176 1555 R HN 0.833 nan 8.270 nan 0.000 0.447 1556 G N 2.643 111.482 108.800 0.066 0.000 2.945 1556 G HA2 0.099 4.059 3.960 0.001 0.000 0.225 1556 G HA3 0.099 4.059 3.960 0.001 0.000 0.225 1556 G C -0.204 174.487 174.900 -0.348 0.000 1.046 1556 G CA 0.032 45.053 45.100 -0.132 0.000 0.842 1556 G HN 0.462 nan 8.290 nan 0.000 0.543 1557 F N 2.266 122.282 119.950 0.110 0.000 2.831 1557 F HA 0.463 4.989 4.527 -0.001 0.000 0.355 1557 F C 0.390 176.274 175.800 0.140 0.000 1.341 1557 F CA -0.774 57.331 58.000 0.175 0.000 1.201 1557 F CB 0.899 39.983 39.000 0.140 0.000 1.058 1557 F HN -0.163 nan 8.300 nan 0.000 0.514 1558 S N 0.319 116.122 115.700 0.171 0.000 2.525 1558 S HA 0.769 5.239 4.470 0.001 0.000 0.290 1558 S C 0.524 175.194 174.600 0.118 0.000 1.152 1558 S CA -0.258 58.019 58.200 0.127 0.000 1.072 1558 S CB 1.471 64.709 63.200 0.063 0.000 1.027 1558 S HN 0.836 nan 8.310 nan 0.000 0.500 1559 G N 2.346 111.218 108.800 0.120 0.000 2.693 1559 G HA2 -0.173 3.788 3.960 0.001 0.000 0.226 1559 G HA3 -0.173 3.788 3.960 0.001 0.000 0.226 1559 G C -0.101 174.912 174.900 0.189 0.000 1.354 1559 G CA -0.285 44.883 45.100 0.113 0.000 0.873 1559 G HN 0.583 nan 8.290 nan 0.000 0.562 1560 E N 1.136 121.442 120.200 0.178 0.000 2.481 1560 E HA 0.345 4.696 4.350 0.001 0.000 0.198 1560 E C 1.682 178.498 176.600 0.359 0.000 1.027 1560 E CA 1.341 57.904 56.400 0.273 0.000 0.900 1560 E CB 0.168 29.978 29.700 0.184 0.000 0.993 1560 E HN 1.945 nan 8.360 nan 0.000 0.482 1561 G N 2.052 110.922 108.800 0.118 0.000 2.726 1561 G HA2 -0.322 3.638 3.960 0.001 0.000 0.261 1561 G HA3 -0.322 3.638 3.960 0.001 0.000 0.261 1561 G C -0.238 174.553 174.900 -0.182 0.000 1.352 1561 G CA 0.020 44.987 45.100 -0.220 0.000 0.906 1561 G HN 0.254 nan 8.290 nan 0.000 0.566 1562 R N -1.873 118.389 120.500 -0.397 0.000 2.837 1562 R HA 0.681 5.021 4.340 0.001 0.000 0.271 1562 R C -0.814 175.360 176.300 -0.211 0.000 0.993 1562 R CA -0.968 55.015 56.100 -0.195 0.000 0.931 1562 R CB 2.349 32.567 30.300 -0.137 0.000 1.206 1562 R HN 0.462 nan 8.270 nan 0.000 0.474 1563 V N 1.675 121.569 119.914 -0.033 0.000 2.513 1563 V HA 0.389 4.509 4.120 0.001 0.000 0.299 1563 V C -0.435 175.644 176.094 -0.025 0.000 1.035 1563 V CA -0.781 61.535 62.300 0.026 0.000 0.889 1563 V CB 1.785 33.670 31.823 0.103 0.000 0.988 1563 V HN 0.587 nan 8.190 nan 0.000 0.440 1564 K N 3.204 123.584 120.400 -0.034 0.000 2.483 1564 K HA 0.744 5.065 4.320 0.001 0.000 0.256 1564 K C 0.062 176.640 176.600 -0.037 0.000 0.961 1564 K CA -0.254 56.002 56.287 -0.052 0.000 0.873 1564 K CB 1.876 34.324 32.500 -0.085 0.000 1.107 1564 K HN 1.020 nan 8.250 nan 0.000 0.432 1565 G N 0.774 109.555 108.800 -0.031 0.000 2.333 1565 G HA2 0.012 3.972 3.960 0.001 0.000 0.288 1565 G HA3 0.012 3.972 3.960 0.001 0.000 0.288 1565 G C -0.954 173.934 174.900 -0.020 0.000 1.286 1565 G CA -0.932 44.151 45.100 -0.028 0.000 0.865 1565 G HN 0.370 nan 8.290 nan 0.000 0.506 1566 S N -0.842 114.849 115.700 -0.015 0.000 2.553 1566 S HA 0.339 4.810 4.470 0.001 0.000 0.271 1566 S C 1.770 176.368 174.600 -0.004 0.000 1.362 1566 S CA 0.630 58.826 58.200 -0.006 0.000 1.010 1566 S CB 0.905 64.107 63.200 0.004 0.000 0.865 1566 S HN 1.658 nan 8.310 nan 0.000 0.543 1567 G N -0.045 108.755 108.800 -0.000 0.000 2.650 1567 G HA2 -0.054 3.907 3.960 0.001 0.000 0.214 1567 G HA3 -0.054 3.907 3.960 0.001 0.000 0.214 1567 G C 0.548 175.447 174.900 -0.002 0.000 1.136 1567 G CA 0.079 45.177 45.100 -0.003 0.000 0.789 1567 G HN 0.662 nan 8.290 nan 0.000 0.536 1568 D N 0.830 121.237 120.400 0.011 0.000 2.349 1568 D HA 0.106 4.746 4.640 0.001 0.000 0.215 1568 D C 1.581 177.891 176.300 0.016 0.000 1.016 1568 D CA 0.179 54.195 54.000 0.026 0.000 0.870 1568 D CB 0.305 41.139 40.800 0.055 0.000 0.917 1568 D HN 0.246 nan 8.370 nan 0.000 0.524 1569 A N 1.320 124.139 122.820 -0.002 0.000 2.639 1569 A HA 0.045 4.365 4.320 0.001 0.000 0.295 1569 A C 1.144 178.680 177.584 -0.081 0.000 1.443 1569 A CA 0.135 52.167 52.037 -0.008 0.000 1.117 1569 A CB -0.079 18.918 19.000 -0.004 0.000 1.098 1569 A HN 0.088 nan 8.150 nan 0.000 0.552 1570 Q N 0.900 120.582 119.800 -0.198 0.000 2.423 1570 Q HA 0.219 4.559 4.340 0.001 0.000 0.231 1570 Q C -0.840 174.707 176.000 -0.755 0.000 0.894 1570 Q CA 0.570 56.029 55.803 -0.573 0.000 0.938 1570 Q CB 0.555 28.681 28.738 -1.019 0.000 1.079 1570 Q HN 0.779 nan 8.270 nan 0.000 0.552 1571 F N 0.200 120.228 119.950 0.130 0.000 2.522 1571 F HA 0.486 5.013 4.527 0.000 0.000 0.324 1571 F C -0.247 175.668 175.800 0.192 0.000 1.077 1571 F CA -1.269 56.819 58.000 0.145 0.000 0.944 1571 F CB 1.388 40.480 39.000 0.154 0.000 1.175 1571 F HN -0.357 nan 8.300 nan 0.000 0.468 1572 V N 1.882 121.969 119.914 0.289 0.000 2.540 1572 V HA 0.696 4.816 4.120 0.001 0.000 0.302 1572 V C -0.300 175.905 176.094 0.185 0.000 1.035 1572 V CA -1.172 61.239 62.300 0.186 0.000 0.873 1572 V CB 1.686 33.462 31.823 -0.079 0.000 0.992 1572 V HN 0.912 nan 8.190 nan 0.000 0.428 1573 A N 4.037 127.022 122.820 0.276 0.000 2.415 1573 A HA 0.479 4.799 4.320 0.001 0.000 0.309 1573 A C 0.607 178.233 177.584 0.070 0.000 1.356 1573 A CA -0.117 52.029 52.037 0.181 0.000 0.998 1573 A CB 0.141 19.321 19.000 0.300 0.000 1.145 1573 A HN 0.887 nan 8.150 nan 0.000 0.545 1574 L N 1.774 122.995 121.223 -0.003 0.000 2.249 1574 L HA 0.216 4.557 4.340 0.001 0.000 0.207 1574 L C 0.751 177.605 176.870 -0.027 0.000 1.090 1574 L CA 1.685 56.499 54.840 -0.043 0.000 0.802 1574 L CB -0.172 41.832 42.059 -0.091 0.000 0.947 1574 L HN 0.781 nan 8.230 nan 0.000 0.453 1575 Q N -0.828 118.954 119.800 -0.030 0.000 2.295 1575 Q HA 0.484 4.825 4.340 0.001 0.000 0.268 1575 Q C -0.551 175.421 176.000 -0.048 0.000 1.010 1575 Q CA -0.259 55.521 55.803 -0.038 0.000 0.856 1575 Q CB 1.392 30.094 28.738 -0.059 0.000 1.349 1575 Q HN 0.235 nan 8.270 nan 0.000 0.412 1576 G N 1.508 110.284 108.800 -0.040 0.000 2.527 1576 G HA2 0.293 4.254 3.960 0.001 0.000 0.248 1576 G HA3 0.293 4.254 3.960 0.001 0.000 0.248 1576 G C -0.477 174.380 174.900 -0.072 0.000 1.231 1576 G CA -0.209 44.857 45.100 -0.058 0.000 0.838 1576 G HN 0.434 nan 8.290 nan 0.000 0.570 1577 S N -0.438 115.206 115.700 -0.094 0.000 2.585 1577 S HA 0.462 4.933 4.470 0.001 0.000 0.277 1577 S C 1.055 175.609 174.600 -0.077 0.000 1.241 1577 S CA -0.714 57.427 58.200 -0.097 0.000 1.041 1577 S CB 1.087 64.206 63.200 -0.136 0.000 0.987 1577 S HN 0.602 nan 8.310 nan 0.000 0.512 1578 R N 1.276 121.737 120.500 -0.066 0.000 2.517 1578 R HA 0.125 4.466 4.340 0.001 0.000 0.265 1578 R C 0.214 176.483 176.300 -0.051 0.000 0.921 1578 R CA 0.208 56.276 56.100 -0.053 0.000 1.054 1578 R CB 0.108 30.384 30.300 -0.041 0.000 1.340 1578 R HN 0.757 nan 8.270 nan 0.000 0.551 1579 N N -0.591 118.074 118.700 -0.058 0.000 2.203 1579 N HA 0.095 4.836 4.740 0.001 0.000 0.207 1579 N C 0.956 176.428 175.510 -0.063 0.000 1.130 1579 N CA 0.641 53.660 53.050 -0.052 0.000 0.861 1579 N CB 1.096 39.556 38.487 -0.045 0.000 1.005 1579 N HN 0.145 nan 8.380 nan 0.000 0.507 1580 G N 0.140 108.891 108.800 -0.082 0.000 2.179 1580 G HA2 -0.340 3.621 3.960 0.001 0.000 0.260 1580 G HA3 -0.340 3.621 3.960 0.001 0.000 0.260 1580 G C -0.199 174.622 174.900 -0.132 0.000 0.977 1580 G CA 0.647 45.687 45.100 -0.100 0.000 0.641 1580 G HN 0.804 nan 8.290 nan 0.000 0.533 1581 E N -0.473 119.650 120.200 -0.128 0.000 2.299 1581 E HA 0.838 5.188 4.350 0.001 0.000 0.260 1581 E C -0.480 175.999 176.600 -0.202 0.000 0.944 1581 E CA -0.639 55.668 56.400 -0.156 0.000 0.815 1581 E CB 1.904 31.555 29.700 -0.082 0.000 1.252 1581 E HN 0.129 nan 8.360 nan 0.000 0.418 1582 S N 0.166 115.705 115.700 -0.268 0.000 2.595 1582 S HA 0.573 5.044 4.470 0.001 0.000 0.281 1582 S C -0.986 173.601 174.600 -0.023 0.000 1.117 1582 S CA -0.775 57.254 58.200 -0.286 0.000 0.873 1582 S CB 0.962 63.753 63.200 -0.682 0.000 1.108 1582 S HN 0.458 nan 8.310 nan 0.000 0.477 1583 L N 1.670 122.955 121.223 0.103 0.000 2.388 1583 L HA 0.651 4.991 4.340 0.001 0.000 0.264 1583 L C -1.388 175.679 176.870 0.327 0.000 0.998 1583 L CA -0.874 54.116 54.840 0.250 0.000 0.817 1583 L CB 1.777 43.901 42.059 0.108 0.000 1.338 1583 L HN 0.448 nan 8.230 nan 0.000 0.414 1584 L N 2.119 123.505 121.223 0.271 0.000 2.313 1584 L HA 0.803 5.143 4.340 0.001 0.000 0.283 1584 L C -0.238 176.680 176.870 0.079 0.000 1.013 1584 L CA 0.025 54.962 54.840 0.162 0.000 0.816 1584 L CB 1.480 43.506 42.059 -0.055 0.000 1.236 1584 L HN 0.699 nan 8.230 nan 0.000 0.419 1585 A N 3.222 126.092 122.820 0.084 0.000 2.324 1585 A HA 0.428 4.749 4.320 0.001 0.000 0.330 1585 A C 0.333 177.951 177.584 0.056 0.000 1.165 1585 A CA -0.589 51.480 52.037 0.053 0.000 0.813 1585 A CB 0.479 19.501 19.000 0.036 0.000 1.197 1585 A HN 0.815 nan 8.150 nan 0.000 0.484 1586 D N 0.582 121.006 120.400 0.040 0.000 2.312 1586 D HA -0.026 4.614 4.640 0.001 0.000 0.211 1586 D C 0.135 176.459 176.300 0.040 0.000 0.964 1586 D CA 1.482 55.505 54.000 0.039 0.000 0.877 1586 D CB 0.012 40.828 40.800 0.026 0.000 0.924 1586 D HN 0.748 nan 8.370 nan 0.000 0.515 1587 N N -1.802 116.921 118.700 0.038 0.000 3.179 1587 N HA 0.088 4.828 4.740 0.001 0.000 0.250 1587 N C 0.158 175.685 175.510 0.029 0.000 1.507 1587 N CA -0.669 52.406 53.050 0.042 0.000 0.883 1587 N CB 0.678 39.196 38.487 0.052 0.000 1.435 1587 N HN -0.330 nan 8.380 nan 0.000 0.532 1588 M N -0.339 119.286 119.600 0.043 0.000 2.132 1588 M HA 0.106 4.587 4.480 0.001 0.000 0.263 1588 M C 1.342 177.675 176.300 0.054 0.000 1.065 1588 M CA 1.798 57.111 55.300 0.021 0.000 1.122 1588 M CB -0.608 32.051 32.600 0.099 0.000 1.365 1588 M HN 0.564 nan 8.290 nan 0.000 0.411 1589 Q N 0.104 119.951 119.800 0.079 0.000 2.167 1589 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 1589 Q C 1.679 177.704 176.000 0.041 0.000 0.970 1589 Q CA 1.386 57.231 55.803 0.071 0.000 0.855 1589 Q CB -0.586 28.196 28.738 0.073 0.000 0.911 1589 Q HN 0.546 nan 8.270 nan 0.000 0.438 1590 D N -0.410 120.010 120.400 0.033 0.000 2.194 1590 D HA -0.039 4.601 4.640 0.001 0.000 0.204 1590 D C 1.828 178.135 176.300 0.011 0.000 0.964 1590 D CA 1.134 55.147 54.000 0.022 0.000 0.846 1590 D CB -0.192 40.622 40.800 0.024 0.000 0.962 1590 D HN 0.342 nan 8.370 nan 0.000 0.490 1591 G N 0.918 109.721 108.800 0.006 0.000 2.433 1591 G HA2 -0.204 3.757 3.960 0.001 0.000 0.216 1591 G HA3 -0.204 3.757 3.960 0.001 0.000 0.216 1591 G C 1.869 176.750 174.900 -0.032 0.000 1.186 1591 G CA 0.676 45.768 45.100 -0.013 0.000 0.779 1591 G HN 0.203 nan 8.290 nan 0.000 0.543 1592 V N 1.009 120.904 119.914 -0.032 0.000 2.287 1592 V HA -0.218 3.903 4.120 0.001 0.000 0.248 1592 V C 2.804 178.870 176.094 -0.047 0.000 1.053 1592 V CA 2.305 64.568 62.300 -0.062 0.000 1.027 1592 V CB -0.539 31.265 31.823 -0.031 0.000 0.646 1592 V HN 0.452 nan 8.190 nan 0.000 0.447 1593 R N -0.008 120.481 120.500 -0.018 0.000 2.096 1593 R HA -0.189 4.151 4.340 0.001 0.000 0.240 1593 R C 2.287 178.577 176.300 -0.017 0.000 1.139 1593 R CA 2.223 58.315 56.100 -0.012 0.000 0.952 1593 R CB -0.380 29.921 30.300 0.002 0.000 0.854 1593 R HN 0.473 nan 8.270 nan 0.000 0.436 1594 I N 0.743 121.305 120.570 -0.013 0.000 2.179 1594 I HA -0.241 3.929 4.170 0.001 0.000 0.242 1594 I C 2.636 178.739 176.117 -0.023 0.000 1.088 1594 I CA 1.293 62.587 61.300 -0.010 0.000 1.357 1594 I CB -0.442 37.560 38.000 0.003 0.000 1.051 1594 I HN 0.355 nan 8.210 nan 0.000 0.409 1595 A N 0.590 123.386 122.820 -0.039 0.000 1.940 1595 A HA -0.270 4.051 4.320 0.001 0.000 0.219 1595 A C 2.376 179.924 177.584 -0.059 0.000 1.176 1595 A CA 1.868 53.870 52.037 -0.057 0.000 0.631 1595 A CB -0.655 18.292 19.000 -0.088 0.000 0.814 1595 A HN 0.320 nan 8.150 nan 0.000 0.446 1596 R N -0.263 120.201 120.500 -0.060 0.000 2.081 1596 R HA -0.127 4.214 4.340 0.001 0.000 0.235 1596 R C 0.853 177.131 176.300 -0.036 0.000 1.131 1596 R CA 1.764 57.832 56.100 -0.054 0.000 0.960 1596 R CB -0.148 30.124 30.300 -0.048 0.000 0.856 1596 R HN 0.495 nan 8.270 nan 0.000 0.436 1597 D N -0.395 119.988 120.400 -0.028 0.000 2.340 1597 D HA 0.002 4.643 4.640 0.001 0.000 0.220 1597 D C -0.236 176.053 176.300 -0.019 0.000 1.039 1597 D CA 0.545 54.533 54.000 -0.019 0.000 0.866 1597 D CB 0.261 41.054 40.800 -0.012 0.000 0.913 1597 D HN 0.203 nan 8.370 nan 0.000 0.523 1598 N N 1.084 119.769 118.700 -0.024 0.000 2.687 1598 N HA 0.081 4.822 4.740 0.001 0.000 0.275 1598 N C -2.026 173.464 175.510 -0.032 0.000 1.789 1598 N CA -0.812 52.224 53.050 -0.024 0.000 0.806 1598 N CB 1.892 40.368 38.487 -0.018 0.000 1.256 1598 N HN 0.008 nan 8.380 nan 0.000 0.500 1599 P HA -0.124 nan 4.420 nan 0.000 0.221 1599 P C 0.171 177.449 177.300 -0.038 0.000 1.141 1599 P CA 1.327 64.404 63.100 -0.038 0.000 0.794 1599 P CB 0.546 32.226 31.700 -0.033 0.000 0.764 1600 D N -1.335 119.044 120.400 -0.036 0.000 2.417 1600 D HA 0.080 4.720 4.640 0.001 0.000 0.207 1600 D C 0.459 176.730 176.300 -0.048 0.000 1.075 1600 D CA 0.290 54.267 54.000 -0.039 0.000 0.851 1600 D CB 0.376 41.156 40.800 -0.034 0.000 0.976 1600 D HN 0.116 nan 8.370 nan 0.000 0.505 1601 S N 0.261 115.934 115.700 -0.046 0.000 2.586 1601 S HA 0.519 4.990 4.470 0.001 0.000 0.274 1601 S C 0.633 175.193 174.600 -0.067 0.000 1.281 1601 S CA -0.682 57.485 58.200 -0.055 0.000 1.035 1601 S CB 1.858 65.036 63.200 -0.036 0.000 0.962 1601 S HN 0.158 nan 8.310 nan 0.000 0.512 1602 G N 0.655 109.396 108.800 -0.097 0.000 2.503 1602 G HA2 0.500 4.461 3.960 0.001 0.000 0.257 1602 G HA3 0.500 4.461 3.960 0.001 0.000 0.257 1602 G C -0.952 173.899 174.900 -0.081 0.000 1.214 1602 G CA -0.378 44.655 45.100 -0.112 0.000 0.839 1602 G HN 0.580 nan 8.290 nan 0.000 0.559 1603 V N 1.290 121.167 119.914 -0.062 0.000 2.577 1603 V HA 0.432 4.553 4.120 0.001 0.000 0.303 1603 V C -0.381 175.713 176.094 0.000 0.000 1.042 1603 V CA -0.683 61.606 62.300 -0.018 0.000 0.872 1603 V CB 1.718 33.526 31.823 -0.025 0.000 0.998 1603 V HN 0.556 nan 8.190 nan 0.000 0.423 1604 V N 5.186 125.140 119.914 0.067 0.000 2.495 1604 V HA 0.538 4.658 4.120 0.001 0.000 0.298 1604 V C -0.282 175.906 176.094 0.157 0.000 1.031 1604 V CA -0.657 61.713 62.300 0.116 0.000 0.871 1604 V CB 2.117 34.038 31.823 0.164 0.000 0.988 1604 V HN 0.615 nan 8.190 nan 0.000 0.432 1605 V N 5.091 125.092 119.914 0.144 0.000 2.398 1605 V HA 0.476 4.597 4.120 0.001 0.000 0.286 1605 V C 0.245 176.458 176.094 0.198 0.000 1.026 1605 V CA -0.732 61.634 62.300 0.111 0.000 0.868 1605 V CB 1.596 33.398 31.823 -0.035 0.000 0.982 1605 V HN 0.861 nan 8.190 nan 0.000 0.443 1606 R N 4.864 125.482 120.500 0.196 0.000 2.196 1606 R HA 0.385 4.725 4.340 0.001 0.000 0.340 1606 R C 0.942 177.244 176.300 0.004 0.000 1.043 1606 R CA -0.321 55.848 56.100 0.114 0.000 0.883 1606 R CB 0.534 30.947 30.300 0.187 0.000 1.078 1606 R HN 0.871 nan 8.270 nan 0.000 0.462 1607 I N 0.861 121.398 120.570 -0.056 0.000 3.228 1607 I HA 0.358 4.528 4.170 0.001 0.000 0.279 1607 I C 0.247 176.348 176.117 -0.026 0.000 1.221 1607 I CA 0.033 61.331 61.300 -0.004 0.000 1.458 1607 I CB 0.418 38.445 38.000 0.045 0.000 1.105 1607 I HN 0.457 nan 8.210 nan 0.000 0.445 1608 A N 0.890 123.652 122.820 -0.097 0.000 2.508 1608 A HA 0.699 5.019 4.320 0.001 0.000 0.297 1608 A C -0.361 177.140 177.584 -0.138 0.000 1.036 1608 A CA 0.162 52.151 52.037 -0.081 0.000 0.957 1608 A CB 0.214 19.182 19.000 -0.053 0.000 1.428 1608 A HN 0.655 nan 8.150 nan 0.000 0.393 1609 G N 1.131 109.878 108.800 -0.089 0.000 2.324 1609 G HA2 0.470 4.431 3.960 0.001 0.000 0.293 1609 G HA3 0.470 4.431 3.960 0.001 0.000 0.293 1609 G C -0.358 174.538 174.900 -0.006 0.000 1.297 1609 G CA 0.199 45.253 45.100 -0.076 0.000 0.853 1609 G HN 0.475 nan 8.290 nan 0.000 0.535 1610 E N -0.692 119.529 120.200 0.035 0.000 2.134 1610 E HA 0.347 4.697 4.350 0.001 0.000 0.194 1610 E C 1.782 178.428 176.600 0.076 0.000 0.937 1610 E CA 0.990 57.419 56.400 0.048 0.000 0.874 1610 E CB -0.093 29.631 29.700 0.040 0.000 0.853 1610 E HN 0.703 nan 8.360 nan 0.000 0.471 1611 G N 0.000 108.877 108.800 0.129 0.000 3.227 1611 G HA2 0.506 4.466 3.960 0.001 0.000 0.171 1611 G HA3 0.506 4.466 3.960 0.001 0.000 0.171 1611 G C -0.429 174.575 174.900 0.174 0.000 1.463 1611 G CA -0.475 44.688 45.100 0.105 0.000 1.016 1611 G HN -0.032 nan 8.290 nan 0.000 0.594 1612 R N -0.196 120.311 120.500 0.011 0.000 2.836 1612 R HA 0.407 4.747 4.340 0.001 0.000 0.269 1612 R C -2.822 173.279 176.300 -0.332 0.000 1.010 1612 R CA -1.620 54.283 56.100 -0.328 0.000 0.930 1612 R CB 2.158 32.112 30.300 -0.577 0.000 1.218 1612 R HN 0.330 nan 8.270 nan 0.000 0.473 1613 P HA -0.014 nan 4.420 nan 0.000 0.276 1613 P C 0.424 177.717 177.300 -0.011 0.000 1.230 1613 P CA -0.293 62.609 63.100 -0.329 0.000 0.776 1613 P CB 0.493 31.883 31.700 -0.517 0.000 0.888 1614 W N 3.503 124.820 121.300 0.028 0.000 2.678 1614 W HA 0.067 4.727 4.660 0.002 0.000 0.256 1614 W C -0.184 176.360 176.519 0.043 0.000 1.280 1614 W CA 0.100 57.488 57.345 0.071 0.000 1.345 1614 W CB -0.737 28.751 29.460 0.047 0.000 1.118 1614 W HN 0.189 nan 8.180 nan 0.000 0.629 1615 N N 2.661 120.900 118.700 -0.767 0.000 2.914 1615 N HA 0.143 4.884 4.740 0.001 0.000 0.304 1615 N C -1.613 173.578 175.510 -0.531 0.000 1.727 1615 N CA -1.959 50.602 53.050 -0.817 0.000 0.986 1615 N CB 0.359 38.001 38.487 -1.409 0.000 1.297 1615 N HN -0.100 nan 8.380 nan 0.000 0.490 1616 P HA -0.054 nan 4.420 nan 0.000 0.220 1616 P C 1.346 178.353 177.300 -0.489 0.000 1.148 1616 P CA 0.744 63.524 63.100 -0.534 0.000 0.803 1616 P CB 0.119 31.267 31.700 -0.921 0.000 0.782 1617 G N 0.566 109.123 108.800 -0.406 0.000 2.479 1617 G HA2 -0.168 3.793 3.960 0.001 0.000 0.220 1617 G HA3 -0.168 3.793 3.960 0.001 0.000 0.220 1617 G C 1.559 176.285 174.900 -0.291 0.000 1.115 1617 G CA 0.757 45.670 45.100 -0.311 0.000 0.757 1617 G HN 0.423 nan 8.290 nan 0.000 0.560 1618 A N -0.566 122.044 122.820 -0.351 0.000 2.308 1618 A HA 0.524 4.844 4.320 0.001 0.000 0.217 1618 A C 1.998 179.317 177.584 -0.441 0.000 1.216 1618 A CA 0.058 51.905 52.037 -0.317 0.000 0.864 1618 A CB 0.082 18.901 19.000 -0.301 0.000 0.902 1618 A HN 0.358 nan 8.150 nan 0.000 0.499 1619 I N -1.173 119.056 120.570 -0.569 0.000 2.947 1619 I HA -0.026 4.145 4.170 0.001 0.000 0.263 1619 I C 2.301 178.147 176.117 -0.452 0.000 1.130 1619 I CA 1.615 62.413 61.300 -0.838 0.000 1.448 1619 I CB 0.333 37.796 38.000 -0.896 0.000 1.222 1619 I HN 0.397 nan 8.210 nan 0.000 0.453 1620 T N -3.352 110.995 114.554 -0.346 0.000 2.959 1620 T HA 0.342 4.693 4.350 0.001 0.000 0.254 1620 T C 1.441 176.026 174.700 -0.192 0.000 1.003 1620 T CA 0.530 62.493 62.100 -0.228 0.000 0.950 1620 T CB 1.068 69.799 68.868 -0.228 0.000 1.090 1620 T HN 0.416 nan 8.240 nan 0.000 0.503 1621 G N 0.665 109.333 108.800 -0.220 0.000 2.157 1621 G HA2 0.006 3.966 3.960 0.001 0.000 0.239 1621 G HA3 0.006 3.966 3.960 0.001 0.000 0.239 1621 G C 0.356 175.144 174.900 -0.187 0.000 0.982 1621 G CA -0.284 44.713 45.100 -0.172 0.000 0.650 1621 G HN 1.190 nan 8.290 nan 0.000 0.527 1622 G N 0.184 108.833 108.800 -0.252 0.000 2.955 1622 G HA2 0.579 4.540 3.960 0.001 0.000 0.336 1622 G HA3 0.579 4.540 3.960 0.001 0.000 0.336 1622 G C 0.772 175.445 174.900 -0.378 0.000 1.264 1622 G CA 0.202 45.139 45.100 -0.272 0.000 1.096 1622 G HN 0.734 nan 8.290 nan 0.000 0.486 1623 R N 0.967 121.290 120.500 -0.295 0.000 2.235 1623 R HA 0.062 4.402 4.340 0.001 0.000 0.213 1623 R C -0.022 176.075 176.300 -0.339 0.000 1.059 1623 R CA 0.287 56.203 56.100 -0.307 0.000 0.997 1623 R CB -0.005 30.193 30.300 -0.170 0.000 0.884 1623 R HN 0.259 nan 8.270 nan 0.000 0.462 1624 V N 1.766 121.502 119.914 -0.297 0.000 2.427 1624 V HA 0.183 4.303 4.120 0.001 0.000 0.286 1624 V C -0.706 175.228 176.094 -0.266 0.000 1.034 1624 V CA -0.857 61.320 62.300 -0.204 0.000 0.893 1624 V CB 1.115 32.886 31.823 -0.088 0.000 0.982 1624 V HN 0.192 nan 8.190 nan 0.000 0.452 1625 W N 2.919 124.195 121.300 -0.040 0.000 2.311 1625 W HA 0.478 5.139 4.660 0.001 0.000 0.310 1625 W C 1.435 177.934 176.519 -0.033 0.000 1.274 1625 W CA -0.231 57.087 57.345 -0.044 0.000 1.215 1625 W CB 0.970 30.405 29.460 -0.041 0.000 1.227 1625 W HN 0.785 nan 8.180 nan 0.000 0.523 1626 G N 1.934 110.857 108.800 0.205 0.000 2.598 1626 G HA2 -0.145 3.815 3.960 0.001 0.000 0.215 1626 G HA3 -0.145 3.815 3.960 0.001 0.000 0.215 1626 G C 0.221 175.187 174.900 0.110 0.000 1.131 1626 G CA 0.250 45.417 45.100 0.113 0.000 0.785 1626 G HN 0.596 nan 8.290 nan 0.000 0.539 1627 D N 0.000 120.487 120.400 0.144 0.000 6.856 1627 D HA 0.000 4.640 4.640 0.001 0.000 0.175 1627 D CA 0.000 54.044 54.000 0.073 0.000 0.868 1627 D CB 0.000 40.828 40.800 0.046 0.000 0.688 1627 D HN 0.000 nan 8.370 nan 0.000 0.683