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 3pg7_1_B DATA FIRST_RESID 1560 DATA SEQUENCE KEEFKALKTL SIFYQAGTSK AGNPIFYYVA RRFKTGQING DLLIYHVLLT DATA SEQUENCE LKPYYAKPYE IVVDLTHTGP SNRFKTDFLS KWFVVFPGFA YDNVSAVYIY DATA SEQUENCE NCNSWVREYT KYHERLLTGL KGSKRLVFID CPGKLAEHIE HEQQKLPAAT DATA SEQUENCE LALEEDLKVF HNALKLAHKD TKVSIKVGST AVQVTSAERT VLGQSVFLND DATA SEQUENCE IYYASEIEEI CLVDENQFTL TIANQGTPLT FMHQECEAIV QSIIHIRTRW DATA SEQUENCE ELSQPD 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 1560 K HA 0.000 nan 4.320 nan 0.000 0.191 1560 K C 0.000 176.631 176.600 0.052 0.000 0.988 1560 K CA 0.000 56.322 56.287 0.058 0.000 0.838 1560 K CB 0.000 32.533 32.500 0.054 0.000 1.064 1561 E N -1.140 119.088 120.200 0.047 0.000 2.652 1561 E HA 0.367 4.719 4.350 0.004 0.000 0.197 1561 E C 1.618 178.242 176.600 0.040 0.000 0.936 1561 E CA 1.578 58.002 56.400 0.040 0.000 1.638 1561 E CB -0.225 29.493 29.700 0.029 0.000 1.884 1561 E HN 1.010 nan 8.360 nan 0.000 1.005 1562 E N -0.402 119.823 120.200 0.040 0.000 2.216 1562 E HA 0.226 4.579 4.350 0.004 0.000 0.192 1562 E C 2.234 178.865 176.600 0.052 0.000 0.988 1562 E CA 1.457 57.881 56.400 0.039 0.000 0.834 1562 E CB -1.487 28.234 29.700 0.035 0.000 0.772 1562 E HN 1.189 nan 8.360 nan 0.000 0.479 1563 F N 1.467 121.459 119.950 0.071 0.000 2.102 1563 F HA 0.121 4.650 4.527 0.004 0.000 0.298 1563 F C 3.076 178.918 175.800 0.070 0.000 1.105 1563 F CA 3.059 61.116 58.000 0.095 0.000 1.239 1563 F CB -1.541 37.545 39.000 0.144 0.000 0.991 1563 F HN 0.618 nan 8.300 nan 0.000 0.474 1564 K N 0.480 120.920 120.400 0.067 0.000 2.152 1564 K HA 0.089 4.412 4.320 0.004 0.000 0.206 1564 K C 2.390 179.010 176.600 0.033 0.000 1.048 1564 K CA 1.676 57.998 56.287 0.058 0.000 0.933 1564 K CB -1.787 30.745 32.500 0.052 0.000 0.721 1564 K HN 1.280 nan 8.250 nan 0.000 0.447 1565 A N 0.725 123.559 122.820 0.024 0.000 2.019 1565 A HA 0.064 4.386 4.320 0.004 0.000 0.219 1565 A C 2.389 179.968 177.584 -0.009 0.000 1.164 1565 A CA 1.347 53.392 52.037 0.013 0.000 0.644 1565 A CB -0.319 18.692 19.000 0.018 0.000 0.805 1565 A HN 0.473 nan 8.150 nan 0.000 0.449 1566 L N -0.779 120.413 121.223 -0.052 0.000 2.093 1566 L HA -0.186 4.157 4.340 0.004 0.000 0.208 1566 L C 3.187 179.931 176.870 -0.210 0.000 1.085 1566 L CA 1.596 56.335 54.840 -0.168 0.000 0.755 1566 L CB -0.581 41.276 42.059 -0.337 0.000 0.904 1566 L HN 0.512 nan 8.230 nan 0.000 0.435 1567 K N -0.088 120.249 120.400 -0.104 0.000 2.057 1567 K HA -0.140 4.182 4.320 0.004 0.000 0.206 1567 K C 1.991 178.626 176.600 0.060 0.000 1.050 1567 K CA 2.018 58.353 56.287 0.080 0.000 0.935 1567 K CB -1.627 30.966 32.500 0.155 0.000 0.715 1567 K HN 0.355 nan 8.250 nan 0.000 0.439 1568 T N 1.066 115.636 114.554 0.026 0.000 2.867 1568 T HA -0.072 4.281 4.350 0.004 0.000 0.268 1568 T C 1.845 176.550 174.700 0.010 0.000 1.057 1568 T CA 1.129 63.236 62.100 0.013 0.000 1.136 1568 T CB -0.194 68.680 68.868 0.009 0.000 0.874 1568 T HN 0.257 nan 8.240 nan 0.000 0.466 1569 L N 1.622 122.857 121.223 0.020 0.000 2.201 1569 L HA 0.140 4.482 4.340 0.004 0.000 0.212 1569 L C 0.729 177.637 176.870 0.062 0.000 1.105 1569 L CA 0.988 55.849 54.840 0.036 0.000 0.775 1569 L CB -0.897 41.192 42.059 0.049 0.000 0.913 1569 L HN 0.231 nan 8.230 nan 0.000 0.440 1570 S N -0.979 114.780 115.700 0.098 0.000 3.711 1570 S HA -0.191 4.282 4.470 0.004 0.000 0.374 1570 S C 0.964 175.754 174.600 0.317 0.000 0.969 1570 S CA 0.717 59.027 58.200 0.184 0.000 1.198 1570 S CB -2.192 60.986 63.200 -0.037 0.000 0.903 1570 S HN 0.521 nan 8.310 nan 0.000 0.493 1571 I N -1.506 119.251 120.570 0.311 0.000 2.406 1571 I HA 0.295 4.467 4.170 0.004 0.000 0.249 1571 I C 0.604 177.004 176.117 0.471 0.000 1.122 1571 I CA 1.224 62.703 61.300 0.299 0.000 1.431 1571 I CB 0.038 38.241 38.000 0.338 0.000 1.087 1571 I HN 0.475 nan 8.210 nan 0.000 0.424 1572 F N 2.127 122.357 119.950 0.465 0.000 2.617 1572 F HA 0.530 5.060 4.527 0.004 0.000 0.325 1572 F C -1.172 174.920 175.800 0.486 0.000 1.179 1572 F CA -1.337 56.930 58.000 0.445 0.000 0.965 1572 F CB 1.272 40.584 39.000 0.520 0.000 1.232 1572 F HN 0.036 nan 8.300 nan 0.000 0.461 1573 Y N 2.825 123.041 120.300 -0.140 0.000 2.562 1573 Y HA 0.564 5.117 4.550 0.004 0.000 0.345 1573 Y C -1.242 174.521 175.900 -0.229 0.000 1.045 1573 Y CA -1.301 56.749 58.100 -0.083 0.000 1.028 1573 Y CB 1.029 39.483 38.460 -0.011 0.000 1.297 1573 Y HN 0.492 nan 8.280 nan 0.000 0.463 1574 Q N 2.189 121.910 119.800 -0.131 0.000 2.267 1574 Q HA 0.732 5.075 4.340 0.004 0.000 0.255 1574 Q C -1.396 174.496 176.000 -0.181 0.000 0.923 1574 Q CA -0.216 55.240 55.803 -0.579 0.000 0.925 1574 Q CB 1.480 29.726 28.738 -0.819 0.000 1.195 1574 Q HN 1.037 nan 8.270 nan 0.000 0.417 1575 A N 2.646 125.373 122.820 -0.156 0.000 2.500 1575 A HA 0.678 5.001 4.320 0.004 0.000 0.291 1575 A C -0.290 177.302 177.584 0.014 0.000 1.048 1575 A CA 0.199 52.235 52.037 -0.002 0.000 0.791 1575 A CB 0.749 19.814 19.000 0.108 0.000 1.309 1575 A HN 1.115 nan 8.150 nan 0.000 0.397 1576 G N 0.722 109.502 108.800 -0.034 0.000 2.712 1576 G HA2 0.393 4.355 3.960 0.004 0.000 0.683 1576 G HA3 0.393 4.355 3.960 0.004 0.000 0.683 1576 G C -0.452 174.427 174.900 -0.034 0.000 1.320 1576 G CA -0.237 44.856 45.100 -0.012 0.000 0.847 1576 G HN 1.669 nan 8.290 nan 0.000 0.553 1577 T N 0.629 115.181 114.554 -0.004 0.000 2.881 1577 T HA 0.725 5.078 4.350 0.004 0.000 0.290 1577 T C 0.661 175.376 174.700 0.025 0.000 1.000 1577 T CA 0.261 62.369 62.100 0.013 0.000 0.978 1577 T CB 1.485 70.370 68.868 0.028 0.000 0.997 1577 T HN 1.744 nan 8.240 nan 0.000 0.443 1578 S N 2.311 118.038 115.700 0.046 0.000 2.608 1578 S HA 0.272 4.744 4.470 0.004 0.000 0.261 1578 S C 1.237 175.873 174.600 0.060 0.000 1.314 1578 S CA -0.556 57.681 58.200 0.062 0.000 0.992 1578 S CB 0.690 63.961 63.200 0.118 0.000 0.935 1578 S HN 0.682 nan 8.310 nan 0.000 0.564 1579 K N 0.743 121.179 120.400 0.060 0.000 2.209 1579 K HA -0.049 4.273 4.320 0.004 0.000 0.204 1579 K C 1.925 178.558 176.600 0.055 0.000 1.048 1579 K CA 1.231 57.546 56.287 0.047 0.000 0.940 1579 K CB -0.522 31.997 32.500 0.032 0.000 0.729 1579 K HN 0.749 nan 8.250 nan 0.000 0.451 1580 A N 0.287 123.152 122.820 0.076 0.000 2.238 1580 A HA 0.178 4.501 4.320 0.004 0.000 0.208 1580 A C 1.280 178.904 177.584 0.067 0.000 1.177 1580 A CA 0.794 52.873 52.037 0.072 0.000 0.804 1580 A CB -0.260 18.792 19.000 0.086 0.000 0.823 1580 A HN 0.400 nan 8.150 nan 0.000 0.482 1581 G N -0.667 108.173 108.800 0.067 0.000 2.131 1581 G HA2 -0.199 3.764 3.960 0.004 0.000 0.223 1581 G HA3 -0.199 3.764 3.960 0.004 0.000 0.223 1581 G C -0.402 174.549 174.900 0.085 0.000 0.990 1581 G CA 0.027 45.166 45.100 0.066 0.000 0.671 1581 G HN 0.490 nan 8.290 nan 0.000 0.521 1582 N N 1.089 119.847 118.700 0.097 0.000 2.399 1582 N HA 0.551 5.294 4.740 0.004 0.000 0.295 1582 N C -2.885 172.696 175.510 0.117 0.000 1.048 1582 N CA -1.644 51.483 53.050 0.130 0.000 0.886 1582 N CB 1.806 40.375 38.487 0.136 0.000 1.185 1582 N HN -0.001 nan 8.380 nan 0.000 0.487 1583 P HA 0.169 nan 4.420 nan 0.000 0.266 1583 P C -0.228 177.050 177.300 -0.036 0.000 1.195 1583 P CA 0.247 63.356 63.100 0.014 0.000 0.768 1583 P CB 0.629 32.361 31.700 0.053 0.000 0.838 1584 I N 3.117 123.550 120.570 -0.228 0.000 2.493 1584 I HA 0.419 4.592 4.170 0.004 0.000 0.298 1584 I C -0.195 175.612 176.117 -0.516 0.000 0.998 1584 I CA -0.601 60.578 61.300 -0.201 0.000 1.137 1584 I CB 0.937 38.838 38.000 -0.164 0.000 1.310 1584 I HN 0.167 nan 8.210 nan 0.000 0.445 1585 F N 4.120 123.887 119.950 -0.305 0.000 2.532 1585 F HA 0.499 5.028 4.527 0.004 0.000 0.321 1585 F C -0.719 174.704 175.800 -0.627 0.000 1.089 1585 F CA -0.682 57.026 58.000 -0.487 0.000 0.926 1585 F CB 1.345 40.034 39.000 -0.518 0.000 1.168 1585 F HN 0.174 nan 8.300 nan 0.000 0.459 1586 Y N 1.702 121.599 120.300 -0.672 0.000 2.331 1586 Y HA 0.360 4.913 4.550 0.004 0.000 0.338 1586 Y C -0.893 174.771 175.900 -0.394 0.000 0.992 1586 Y CA -1.030 56.708 58.100 -0.602 0.000 1.121 1586 Y CB 1.225 39.066 38.460 -1.031 0.000 1.184 1586 Y HN 0.481 nan 8.280 nan 0.000 0.469 1587 Y N 3.344 123.657 120.300 0.022 0.000 2.342 1587 Y HA 0.583 5.136 4.550 0.005 0.000 0.338 1587 Y C -1.018 174.985 175.900 0.170 0.000 0.965 1587 Y CA -1.373 56.872 58.100 0.241 0.000 1.159 1587 Y CB 0.922 39.552 38.460 0.283 0.000 1.157 1587 Y HN 0.363 nan 8.280 nan 0.000 0.486 1588 V N 8.279 127.973 119.914 -0.367 0.000 2.304 1588 V HA 0.282 4.405 4.120 0.004 0.000 0.262 1588 V C 1.048 176.844 176.094 -0.497 0.000 1.061 1588 V CA 0.338 62.486 62.300 -0.254 0.000 0.872 1588 V CB -0.042 31.778 31.823 -0.005 0.000 1.077 1588 V HN 1.061 nan 8.190 nan 0.000 0.480 1589 A N 5.889 128.466 122.820 -0.404 0.000 1.940 1589 A HA -0.166 4.157 4.320 0.004 0.000 0.219 1589 A C 2.192 179.752 177.584 -0.040 0.000 1.176 1589 A CA 1.782 53.674 52.037 -0.242 0.000 0.631 1589 A CB -0.308 18.713 19.000 0.034 0.000 0.814 1589 A HN 0.873 nan 8.150 nan 0.000 0.446 1590 R N -0.766 119.727 120.500 -0.011 0.000 2.316 1590 R HA 0.045 4.388 4.340 0.004 0.000 0.202 1590 R C 1.487 177.808 176.300 0.035 0.000 1.029 1590 R CA 1.079 57.194 56.100 0.025 0.000 1.018 1590 R CB -0.280 30.062 30.300 0.071 0.000 0.888 1590 R HN 0.422 nan 8.270 nan 0.000 0.471 1591 R N -0.034 120.491 120.500 0.041 0.000 2.300 1591 R HA 0.120 4.463 4.340 0.004 0.000 0.199 1591 R C -0.250 176.145 176.300 0.158 0.000 0.920 1591 R CA -0.045 56.098 56.100 0.072 0.000 1.046 1591 R CB 0.193 30.532 30.300 0.066 0.000 0.984 1591 R HN 0.127 nan 8.270 nan 0.000 0.493 1592 F N 2.414 122.416 119.950 0.087 0.000 2.404 1592 F HA 0.216 4.745 4.527 0.004 0.000 0.358 1592 F C -0.341 175.538 175.800 0.132 0.000 1.120 1592 F CA -0.745 57.371 58.000 0.193 0.000 1.144 1592 F CB 0.611 39.863 39.000 0.420 0.000 1.133 1592 F HN -0.396 nan 8.300 nan 0.000 0.495 1593 K N 5.754 125.819 120.400 -0.559 0.000 2.334 1593 K HA 0.176 4.499 4.320 0.004 0.000 0.265 1593 K C 1.057 177.183 176.600 -0.790 0.000 1.039 1593 K CA -0.235 55.753 56.287 -0.499 0.000 0.920 1593 K CB 1.085 33.436 32.500 -0.249 0.000 1.160 1593 K HN 0.738 nan 8.250 nan 0.000 0.451 1594 T N 1.298 115.463 114.554 -0.647 0.000 2.649 1594 T HA -0.239 4.114 4.350 0.004 0.000 0.268 1594 T C 1.828 176.394 174.700 -0.224 0.000 1.036 1594 T CA 2.168 64.050 62.100 -0.362 0.000 1.157 1594 T CB -0.137 68.757 68.868 0.044 0.000 0.861 1594 T HN 0.771 nan 8.240 nan 0.000 0.445 1595 G N 2.936 111.635 108.800 -0.169 0.000 2.628 1595 G HA2 -0.230 3.732 3.960 0.004 0.000 0.217 1595 G HA3 -0.230 3.732 3.960 0.004 0.000 0.217 1595 G C 1.006 175.838 174.900 -0.114 0.000 1.240 1595 G CA 1.083 46.120 45.100 -0.104 0.000 0.792 1595 G HN 0.604 nan 8.290 nan 0.000 0.593 1596 Q N -0.116 119.597 119.800 -0.145 0.000 2.214 1596 Q HA 0.410 4.753 4.340 0.004 0.000 0.168 1596 Q C 0.464 176.385 176.000 -0.132 0.000 1.047 1596 Q CA -0.865 54.873 55.803 -0.108 0.000 1.102 1596 Q CB 0.237 28.926 28.738 -0.081 0.000 1.458 1596 Q HN 0.697 nan 8.270 nan 0.000 0.561 1597 I N 1.142 121.681 120.570 -0.052 0.000 8.141 1597 I HA -0.262 3.911 4.170 0.004 0.000 0.126 1597 I C 0.049 176.212 176.117 0.076 0.000 1.794 1597 I CA -0.023 61.299 61.300 0.037 0.000 2.140 1597 I CB -1.146 36.912 38.000 0.096 0.000 3.671 1597 I HN 0.701 nan 8.210 nan 0.000 0.200 1598 N N 5.282 124.010 118.700 0.047 0.000 2.315 1598 N HA -0.023 4.719 4.740 0.004 0.000 0.270 1598 N C 1.306 176.826 175.510 0.018 0.000 1.329 1598 N CA 1.267 54.325 53.050 0.013 0.000 0.860 1598 N CB 1.223 39.716 38.487 0.010 0.000 1.095 1598 N HN 0.697 nan 8.380 nan 0.000 0.487 1599 G N 3.605 112.311 108.800 -0.157 0.000 2.469 1599 G HA2 -0.286 3.677 3.960 0.004 0.000 0.219 1599 G HA3 -0.286 3.677 3.960 0.004 0.000 0.219 1599 G C 1.009 175.884 174.900 -0.041 0.000 1.150 1599 G CA 0.661 45.475 45.100 -0.477 0.000 0.763 1599 G HN 0.629 nan 8.290 nan 0.000 0.561 1600 D N 0.404 120.787 120.400 -0.028 0.000 2.149 1600 D HA -0.075 4.568 4.640 0.004 0.000 0.198 1600 D C 2.601 178.929 176.300 0.046 0.000 0.990 1600 D CA 0.424 54.422 54.000 -0.003 0.000 0.839 1600 D CB -0.277 40.494 40.800 -0.049 0.000 0.948 1600 D HN 0.307 nan 8.370 nan 0.000 0.460 1601 L N 0.286 121.559 121.223 0.083 0.000 2.083 1601 L HA -0.111 4.232 4.340 0.004 0.000 0.209 1601 L C 2.534 179.540 176.870 0.227 0.000 1.083 1601 L CA 0.524 55.461 54.840 0.161 0.000 0.752 1601 L CB -0.271 41.868 42.059 0.134 0.000 0.899 1601 L HN 0.129 nan 8.230 nan 0.000 0.433 1602 L N 0.038 121.403 121.223 0.237 0.000 2.017 1602 L HA -0.247 4.095 4.340 0.004 0.000 0.208 1602 L C 2.561 179.590 176.870 0.266 0.000 1.073 1602 L CA 1.664 56.703 54.840 0.332 0.000 0.745 1602 L CB -0.157 42.153 42.059 0.418 0.000 0.894 1602 L HN 0.206 nan 8.230 nan 0.000 0.432 1603 I N -1.064 119.529 120.570 0.038 0.000 2.151 1603 I HA -0.394 3.778 4.170 0.004 0.000 0.243 1603 I C 2.480 178.538 176.117 -0.098 0.000 1.080 1603 I CA 1.617 62.711 61.300 -0.344 0.000 1.339 1603 I CB -0.474 37.140 38.000 -0.644 0.000 1.039 1603 I HN 0.315 nan 8.210 nan 0.000 0.409 1604 Y N 0.824 121.057 120.300 -0.112 0.000 2.293 1604 Y HA -0.282 4.271 4.550 0.004 0.000 0.291 1604 Y C 2.761 178.680 175.900 0.032 0.000 1.137 1604 Y CA 1.720 59.779 58.100 -0.069 0.000 1.202 1604 Y CB -0.659 37.779 38.460 -0.038 0.000 0.990 1604 Y HN 0.241 nan 8.280 nan 0.000 0.537 1605 H N -1.044 118.033 119.070 0.013 0.000 2.357 1605 H HA -0.107 4.451 4.556 0.004 0.000 0.301 1605 H C 2.067 177.411 175.328 0.027 0.000 1.082 1605 H CA 1.964 58.019 56.048 0.013 0.000 1.342 1605 H CB -0.131 29.719 29.762 0.147 0.000 1.389 1605 H HN 0.259 nan 8.280 nan 0.000 0.511 1606 V N 1.626 121.517 119.914 -0.038 0.000 2.427 1606 V HA -0.230 3.893 4.120 0.004 0.000 0.248 1606 V C 2.958 178.972 176.094 -0.134 0.000 1.051 1606 V CA 1.489 63.637 62.300 -0.253 0.000 1.048 1606 V CB -0.681 30.991 31.823 -0.251 0.000 0.666 1606 V HN 0.347 nan 8.190 nan 0.000 0.456 1607 L N -0.707 120.484 121.223 -0.053 0.000 2.017 1607 L HA -0.155 4.188 4.340 0.004 0.000 0.208 1607 L C 2.316 179.085 176.870 -0.169 0.000 1.073 1607 L CA 1.696 56.526 54.840 -0.016 0.000 0.745 1607 L CB -0.172 41.800 42.059 -0.145 0.000 0.894 1607 L HN 0.232 nan 8.230 nan 0.000 0.432 1608 L N -0.856 120.190 121.223 -0.295 0.000 2.141 1608 L HA -0.181 4.162 4.340 0.004 0.000 0.209 1608 L C 2.451 179.215 176.870 -0.176 0.000 1.094 1608 L CA 1.622 56.285 54.840 -0.295 0.000 0.763 1608 L CB -0.933 40.883 42.059 -0.404 0.000 0.908 1608 L HN 0.332 nan 8.230 nan 0.000 0.437 1609 T N 0.169 114.638 114.554 -0.141 0.000 2.821 1609 T HA -0.106 4.246 4.350 0.004 0.000 0.267 1609 T C 1.975 176.711 174.700 0.061 0.000 1.046 1609 T CA 1.047 63.172 62.100 0.041 0.000 1.139 1609 T CB -0.051 68.933 68.868 0.194 0.000 0.871 1609 T HN 0.208 nan 8.240 nan 0.000 0.454 1610 L N 0.251 121.366 121.223 -0.179 0.000 2.270 1610 L HA 0.103 4.446 4.340 0.004 0.000 0.210 1610 L C 2.497 178.980 176.870 -0.644 0.000 1.104 1610 L CA 0.566 55.121 54.840 -0.475 0.000 0.804 1610 L CB -0.324 41.437 42.059 -0.496 0.000 0.937 1610 L HN 0.145 nan 8.230 nan 0.000 0.450 1611 K N 1.355 121.340 120.400 -0.692 0.000 2.049 1611 K HA -0.212 4.111 4.320 0.004 0.000 0.219 1611 K C -0.714 175.534 176.600 -0.587 0.000 1.056 1611 K CA 2.112 57.851 56.287 -0.914 0.000 0.946 1611 K CB -1.200 31.066 32.500 -0.391 0.000 0.723 1611 K HN 0.115 nan 8.250 nan 0.000 0.453 1612 P HA -0.096 nan 4.420 nan 0.000 0.225 1612 P C 0.367 177.503 177.300 -0.273 0.000 1.148 1612 P CA 1.247 64.196 63.100 -0.252 0.000 0.779 1612 P CB 0.026 31.547 31.700 -0.298 0.000 0.780 1613 Y N -2.392 117.811 120.300 -0.162 0.000 2.535 1613 Y HA 0.090 4.643 4.550 0.005 0.000 0.266 1613 Y C 2.095 177.990 175.900 -0.008 0.000 1.088 1613 Y CA -0.120 57.952 58.100 -0.047 0.000 1.285 1613 Y CB -0.804 37.673 38.460 0.028 0.000 1.166 1613 Y HN 0.026 nan 8.280 nan 0.000 0.525 1614 Y N -2.138 118.142 120.300 -0.033 0.000 2.553 1614 Y HA 0.460 5.012 4.550 0.004 0.000 0.303 1614 Y C 1.581 177.689 175.900 0.346 0.000 1.194 1614 Y CA 0.000 58.080 58.100 -0.033 0.000 1.305 1614 Y CB -0.231 38.096 38.460 -0.221 0.000 1.045 1614 Y HN 0.039 nan 8.280 nan 0.000 0.514 1615 A N 0.582 123.745 122.820 0.570 0.000 2.275 1615 A HA 0.252 4.574 4.320 0.004 0.000 0.212 1615 A C 0.525 178.186 177.584 0.129 0.000 1.201 1615 A CA -0.211 51.947 52.037 0.201 0.000 0.843 1615 A CB -0.002 18.995 19.000 -0.004 0.000 0.873 1615 A HN 0.396 nan 8.150 nan 0.000 0.492 1616 K N -0.398 120.152 120.400 0.250 0.000 2.433 1616 K HA 0.486 4.809 4.320 0.004 0.000 0.252 1616 K C -3.156 173.645 176.600 0.335 0.000 1.015 1616 K CA -2.433 53.984 56.287 0.217 0.000 0.860 1616 K CB 1.508 34.109 32.500 0.168 0.000 1.359 1616 K HN -0.192 nan 8.250 nan 0.000 0.452 1617 P HA 0.000 nan 4.420 nan 0.000 0.268 1617 P C -1.501 176.012 177.300 0.355 0.000 1.205 1617 P CA 0.286 63.519 63.100 0.222 0.000 0.771 1617 P CB 0.120 31.892 31.700 0.120 0.000 0.858 1618 Y N -1.297 119.085 120.300 0.136 0.000 2.655 1618 Y HA 0.718 5.271 4.550 0.004 0.000 0.336 1618 Y C -0.883 175.079 175.900 0.103 0.000 1.154 1618 Y CA -1.265 56.937 58.100 0.170 0.000 1.055 1618 Y CB 1.439 40.062 38.460 0.271 0.000 1.295 1618 Y HN 0.271 nan 8.280 nan 0.000 0.465 1619 E N 1.423 121.737 120.200 0.191 0.000 2.343 1619 E HA 0.670 5.023 4.350 0.004 0.000 0.270 1619 E C -1.602 175.059 176.600 0.102 0.000 0.895 1619 E CA -0.970 55.443 56.400 0.021 0.000 0.767 1619 E CB 3.322 33.065 29.700 0.072 0.000 1.248 1619 E HN 0.591 nan 8.360 nan 0.000 0.440 1620 I N 1.532 122.077 120.570 -0.040 0.000 2.498 1620 I HA 0.309 4.482 4.170 0.004 0.000 0.290 1620 I C -0.884 175.178 176.117 -0.092 0.000 1.032 1620 I CA -1.088 60.198 61.300 -0.023 0.000 1.073 1620 I CB 2.023 40.027 38.000 0.006 0.000 1.251 1620 I HN 0.171 nan 8.210 nan 0.000 0.426 1621 V N 6.789 126.576 119.914 -0.211 0.000 2.350 1621 V HA 0.286 4.409 4.120 0.004 0.000 0.276 1621 V C -0.020 176.040 176.094 -0.057 0.000 1.028 1621 V CA -0.670 61.514 62.300 -0.194 0.000 0.860 1621 V CB 1.606 33.079 31.823 -0.583 0.000 0.990 1621 V HN 0.393 nan 8.190 nan 0.000 0.453 1622 V N 4.055 123.989 119.914 0.034 0.000 2.334 1622 V HA 0.261 4.384 4.120 0.004 0.000 0.267 1622 V C 0.034 176.227 176.094 0.164 0.000 1.040 1622 V CA -0.451 61.925 62.300 0.127 0.000 0.866 1622 V CB 1.402 33.270 31.823 0.075 0.000 1.019 1622 V HN 0.885 nan 8.190 nan 0.000 0.468 1623 D N 4.868 125.374 120.400 0.177 0.000 2.393 1623 D HA 0.235 4.877 4.640 0.004 0.000 0.232 1623 D C 0.611 177.024 176.300 0.188 0.000 1.192 1623 D CA -0.041 54.090 54.000 0.219 0.000 0.882 1623 D CB 1.047 41.948 40.800 0.169 0.000 1.038 1623 D HN 0.467 nan 8.370 nan 0.000 0.499 1624 L N 2.932 124.285 121.223 0.217 0.000 2.628 1624 L HA 0.085 4.428 4.340 0.004 0.000 0.229 1624 L C 1.215 178.185 176.870 0.166 0.000 1.137 1624 L CA -0.134 54.804 54.840 0.165 0.000 0.909 1624 L CB -0.232 41.921 42.059 0.157 0.000 1.137 1624 L HN 0.414 nan 8.230 nan 0.000 0.470 1625 T N -2.282 112.397 114.554 0.209 0.000 2.908 1625 T HA -0.130 4.223 4.350 0.004 0.000 0.301 1625 T C 0.987 175.827 174.700 0.234 0.000 1.019 1625 T CA 0.368 62.591 62.100 0.205 0.000 1.152 1625 T CB 0.019 69.031 68.868 0.240 0.000 0.966 1625 T HN 0.531 nan 8.240 nan 0.000 0.540 1626 H N 0.988 120.101 119.070 0.072 0.000 3.010 1626 H HA -0.169 4.390 4.556 0.005 0.000 0.272 1626 H C -0.386 174.945 175.328 0.006 0.000 1.151 1626 H CA 0.969 57.049 56.048 0.054 0.000 1.159 1626 H CB -1.503 28.339 29.762 0.134 0.000 1.295 1626 H HN 0.840 nan 8.280 nan 0.000 0.344 1627 T N 0.404 114.952 114.554 -0.010 0.000 2.834 1627 T HA 0.446 4.798 4.350 0.004 0.000 0.298 1627 T C 0.967 175.519 174.700 -0.246 0.000 0.966 1627 T CA 0.405 62.454 62.100 -0.085 0.000 1.141 1627 T CB 1.583 70.484 68.868 0.055 0.000 0.905 1627 T HN 0.537 nan 8.240 nan 0.000 0.535 1628 G N 3.143 111.589 108.800 -0.590 0.000 3.086 1628 G HA2 0.544 4.507 3.960 0.004 0.000 0.282 1628 G HA3 0.544 4.507 3.960 0.004 0.000 0.282 1628 G C -2.140 171.721 174.900 -1.731 0.000 1.343 1628 G CA -1.292 43.122 45.100 -1.142 0.000 0.895 1628 G HN 0.296 nan 8.290 nan 0.000 0.557 1629 P HA -0.124 nan 4.420 nan 0.000 0.216 1629 P C 2.105 179.185 177.300 -0.366 0.000 1.150 1629 P CA 2.322 64.954 63.100 -0.781 0.000 0.843 1629 P CB 0.025 31.537 31.700 -0.313 0.000 0.787 1630 S N -1.655 113.837 115.700 -0.347 0.000 2.547 1630 S HA -0.054 4.418 4.470 0.004 0.000 0.235 1630 S C 1.212 175.717 174.600 -0.159 0.000 0.980 1630 S CA 0.906 58.991 58.200 -0.193 0.000 0.941 1630 S CB -1.362 61.732 63.200 -0.177 0.000 0.763 1630 S HN 0.222 nan 8.310 nan 0.000 0.532 1631 N N 0.920 119.504 118.700 -0.195 0.000 2.184 1631 N HA 0.161 4.904 4.740 0.004 0.000 0.206 1631 N C 0.184 175.822 175.510 0.212 0.000 1.151 1631 N CA -0.473 52.578 53.050 0.002 0.000 0.878 1631 N CB 0.395 38.841 38.487 -0.068 0.000 1.014 1631 N HN 0.513 nan 8.380 nan 0.000 0.512 1632 R N 0.785 121.386 120.500 0.167 0.000 2.694 1632 R HA 0.087 4.430 4.340 0.004 0.000 0.268 1632 R C -0.872 175.851 176.300 0.705 0.000 1.061 1632 R CA 0.008 56.324 56.100 0.360 0.000 1.133 1632 R CB 0.218 30.885 30.300 0.612 0.000 1.020 1632 R HN -0.040 nan 8.270 nan 0.000 0.475 1633 F N 1.832 122.075 119.950 0.488 0.000 2.411 1633 F HA 0.260 4.790 4.527 0.005 0.000 0.355 1633 F C 0.788 176.958 175.800 0.616 0.000 1.117 1633 F CA -1.054 57.318 58.000 0.620 0.000 1.139 1633 F CB 1.410 40.660 39.000 0.416 0.000 1.120 1633 F HN 0.360 nan 8.300 nan 0.000 0.493 1634 K N 1.827 122.681 120.400 0.756 0.000 2.336 1634 K HA 0.038 4.360 4.320 0.004 0.000 0.262 1634 K C 1.179 178.047 176.600 0.446 0.000 0.992 1634 K CA -0.133 56.482 56.287 0.547 0.000 0.927 1634 K CB 0.626 33.370 32.500 0.407 0.000 0.956 1634 K HN 0.631 nan 8.250 nan 0.000 0.495 1635 T N 1.573 116.345 114.554 0.363 0.000 2.624 1635 T HA -0.196 4.157 4.350 0.004 0.000 0.268 1635 T C 1.121 175.940 174.700 0.198 0.000 1.041 1635 T CA 1.805 64.050 62.100 0.241 0.000 1.159 1635 T CB -0.198 68.839 68.868 0.282 0.000 0.863 1635 T HN 0.568 nan 8.240 nan 0.000 0.434 1636 D N -0.024 120.506 120.400 0.217 0.000 2.178 1636 D HA -0.007 4.636 4.640 0.004 0.000 0.202 1636 D C 1.751 178.181 176.300 0.217 0.000 0.974 1636 D CA 0.578 54.684 54.000 0.177 0.000 0.841 1636 D CB -0.332 40.557 40.800 0.149 0.000 0.953 1636 D HN 0.321 nan 8.370 nan 0.000 0.478 1637 F N 1.563 121.580 119.950 0.111 0.000 2.163 1637 F HA -0.079 4.451 4.527 0.004 0.000 0.297 1637 F C 2.050 177.958 175.800 0.180 0.000 1.094 1637 F CA 0.468 58.507 58.000 0.065 0.000 1.290 1637 F CB -0.459 38.588 39.000 0.079 0.000 1.017 1637 F HN -0.139 nan 8.300 nan 0.000 0.483 1638 L N -0.042 121.326 121.223 0.242 0.000 2.079 1638 L HA -0.198 4.145 4.340 0.004 0.000 0.210 1638 L C 2.326 179.368 176.870 0.286 0.000 1.081 1638 L CA 2.139 57.146 54.840 0.278 0.000 0.752 1638 L CB -1.194 40.996 42.059 0.219 0.000 0.896 1638 L HN 0.103 nan 8.230 nan 0.000 0.433 1639 S N -0.593 115.230 115.700 0.204 0.000 2.382 1639 S HA -0.169 4.303 4.470 0.004 0.000 0.228 1639 S C 1.885 176.576 174.600 0.152 0.000 1.027 1639 S CA 1.237 59.563 58.200 0.210 0.000 0.991 1639 S CB -0.250 63.016 63.200 0.110 0.000 0.823 1639 S HN 0.468 nan 8.310 nan 0.000 0.469 1640 K N 0.146 120.535 120.400 -0.018 0.000 2.074 1640 K HA -0.166 4.157 4.320 0.004 0.000 0.209 1640 K C 1.739 178.211 176.600 -0.212 0.000 1.048 1640 K CA 1.554 57.731 56.287 -0.184 0.000 0.926 1640 K CB -0.288 31.992 32.500 -0.367 0.000 0.713 1640 K HN 0.459 nan 8.250 nan 0.000 0.444 1641 W N -0.006 121.149 121.300 -0.241 0.000 2.364 1641 W HA -0.124 4.539 4.660 0.005 0.000 0.281 1641 W C 1.567 178.042 176.519 -0.073 0.000 1.219 1641 W CA 0.623 57.845 57.345 -0.205 0.000 1.220 1641 W CB -0.379 28.815 29.460 -0.444 0.000 1.127 1641 W HN -0.002 nan 8.180 nan 0.000 0.556 1642 F N -1.401 118.672 119.950 0.205 0.000 2.797 1642 F HA 0.031 4.560 4.527 0.004 0.000 0.302 1642 F C 1.498 177.297 175.800 -0.000 0.000 1.130 1642 F CA 0.415 58.421 58.000 0.010 0.000 1.387 1642 F CB -0.030 38.917 39.000 -0.087 0.000 1.107 1642 F HN -0.281 nan 8.300 nan 0.000 0.577 1643 V N -1.896 118.152 119.914 0.224 0.000 3.480 1643 V HA 0.002 4.125 4.120 0.004 0.000 0.263 1643 V C 1.610 177.749 176.094 0.075 0.000 1.442 1643 V CA 0.692 63.070 62.300 0.131 0.000 1.053 1643 V CB 0.542 32.391 31.823 0.043 0.000 0.846 1643 V HN 0.113 nan 8.190 nan 0.000 0.440 1644 V N -3.261 116.629 119.914 -0.041 0.000 3.623 1644 V HA 0.357 4.479 4.120 0.004 0.000 0.271 1644 V C 0.360 176.143 176.094 -0.519 0.000 1.248 1644 V CA 0.384 62.491 62.300 -0.322 0.000 1.156 1644 V CB -1.026 30.471 31.823 -0.544 0.000 0.870 1644 V HN 0.206 nan 8.190 nan 0.000 0.453 1645 F N 0.646 120.534 119.950 -0.104 0.000 2.507 1645 F HA 0.755 5.285 4.527 0.004 0.000 0.327 1645 F C -2.174 173.374 175.800 -0.421 0.000 1.068 1645 F CA -2.968 54.795 58.000 -0.394 0.000 0.965 1645 F CB 1.031 39.523 39.000 -0.847 0.000 1.192 1645 F HN -0.116 nan 8.300 nan 0.000 0.476 1646 P HA 0.097 nan 4.420 nan 0.000 0.269 1646 P C 0.784 177.760 177.300 -0.539 0.000 1.209 1646 P CA 0.169 62.890 63.100 -0.633 0.000 0.776 1646 P CB 0.732 31.640 31.700 -1.321 0.000 0.876 1647 G N 2.231 110.912 108.800 -0.199 0.000 2.503 1647 G HA2 -0.306 3.657 3.960 0.004 0.000 0.221 1647 G HA3 -0.306 3.657 3.960 0.004 0.000 0.221 1647 G C 1.061 175.969 174.900 0.014 0.000 1.131 1647 G CA 0.919 46.053 45.100 0.056 0.000 0.756 1647 G HN 0.624 nan 8.290 nan 0.000 0.572 1648 F N 1.145 121.088 119.950 -0.013 0.000 2.325 1648 F HA 0.410 4.940 4.527 0.004 0.000 0.299 1648 F C 2.531 178.280 175.800 -0.085 0.000 1.090 1648 F CA 0.202 58.183 58.000 -0.032 0.000 1.392 1648 F CB -0.861 38.118 39.000 -0.036 0.000 1.053 1648 F HN 0.193 nan 8.300 nan 0.000 0.521 1649 A N 0.317 122.819 122.820 -0.531 0.000 1.933 1649 A HA -0.123 4.199 4.320 0.004 0.000 0.218 1649 A C 2.023 179.477 177.584 -0.217 0.000 1.175 1649 A CA 1.534 53.319 52.037 -0.420 0.000 0.628 1649 A CB -1.492 16.890 19.000 -1.030 0.000 0.814 1649 A HN 0.556 nan 8.150 nan 0.000 0.444 1650 Y N 0.310 120.541 120.300 -0.115 0.000 2.163 1650 Y HA -0.170 4.382 4.550 0.004 0.000 0.288 1650 Y C 2.239 178.094 175.900 -0.076 0.000 1.136 1650 Y CA 1.120 59.159 58.100 -0.102 0.000 1.147 1650 Y CB -0.247 38.174 38.460 -0.065 0.000 0.987 1650 Y HN 0.259 nan 8.280 nan 0.000 0.509 1651 D N -0.262 120.220 120.400 0.136 0.000 2.178 1651 D HA -0.152 4.490 4.640 0.004 0.000 0.201 1651 D C 1.367 177.687 176.300 0.033 0.000 0.980 1651 D CA 1.063 55.114 54.000 0.084 0.000 0.842 1651 D CB -0.406 40.462 40.800 0.114 0.000 0.948 1651 D HN 0.302 nan 8.370 nan 0.000 0.472 1652 N N 0.026 118.760 118.700 0.056 0.000 2.467 1652 N HA -0.023 4.719 4.740 0.004 0.000 0.184 1652 N C -0.174 175.192 175.510 -0.240 0.000 1.106 1652 N CA 0.052 53.126 53.050 0.039 0.000 0.892 1652 N CB 0.414 39.062 38.487 0.268 0.000 0.969 1652 N HN 0.030 nan 8.380 nan 0.000 0.454 1653 V N 1.605 121.263 119.914 -0.425 0.000 2.403 1653 V HA 0.005 4.128 4.120 0.004 0.000 0.265 1653 V C 1.234 177.138 176.094 -0.317 0.000 1.034 1653 V CA 0.237 62.167 62.300 -0.616 0.000 1.036 1653 V CB 0.600 32.120 31.823 -0.504 0.000 1.032 1653 V HN 0.157 nan 8.190 nan 0.000 0.478 1654 S N 3.214 118.755 115.700 -0.265 0.000 2.436 1654 S HA 0.313 4.786 4.470 0.004 0.000 0.228 1654 S C 0.737 175.223 174.600 -0.190 0.000 1.014 1654 S CA 0.851 58.960 58.200 -0.152 0.000 0.950 1654 S CB 0.197 63.353 63.200 -0.072 0.000 0.784 1654 S HN 1.013 nan 8.310 nan 0.000 0.504 1655 A N 0.387 123.036 122.820 -0.285 0.000 2.594 1655 A HA 0.630 4.953 4.320 0.004 0.000 0.296 1655 A C -1.542 175.702 177.584 -0.566 0.000 1.061 1655 A CA -0.556 51.212 52.037 -0.448 0.000 0.689 1655 A CB 1.232 19.892 19.000 -0.566 0.000 1.280 1655 A HN 0.034 nan 8.150 nan 0.000 0.406 1656 V N 2.280 121.826 119.914 -0.612 0.000 2.409 1656 V HA 0.365 4.488 4.120 0.004 0.000 0.290 1656 V C -1.377 174.355 176.094 -0.603 0.000 1.017 1656 V CA -0.341 61.650 62.300 -0.515 0.000 0.841 1656 V CB 0.760 32.383 31.823 -0.333 0.000 1.003 1656 V HN 0.731 nan 8.190 nan 0.000 0.426 1657 Y N 4.957 125.123 120.300 -0.222 0.000 2.383 1657 Y HA 0.548 5.101 4.550 0.004 0.000 0.344 1657 Y C 0.363 176.162 175.900 -0.169 0.000 0.986 1657 Y CA -0.460 57.511 58.100 -0.214 0.000 1.175 1657 Y CB 0.814 39.155 38.460 -0.198 0.000 1.152 1657 Y HN 0.472 nan 8.280 nan 0.000 0.511 1658 I N 4.715 125.212 120.570 -0.121 0.000 2.304 1658 I HA 0.147 4.320 4.170 0.004 0.000 0.291 1658 I C -0.820 175.359 176.117 0.102 0.000 1.018 1658 I CA -0.651 60.572 61.300 -0.128 0.000 1.260 1658 I CB 0.594 38.264 38.000 -0.550 0.000 1.390 1658 I HN 0.544 nan 8.210 nan 0.000 0.475 1659 Y N 6.404 126.735 120.300 0.052 0.000 2.352 1659 Y HA 0.302 4.854 4.550 0.004 0.000 0.339 1659 Y C 0.707 176.682 175.900 0.125 0.000 0.992 1659 Y CA -0.757 57.405 58.100 0.103 0.000 1.100 1659 Y CB 1.035 39.553 38.460 0.096 0.000 1.192 1659 Y HN 0.670 nan 8.280 nan 0.000 0.458 1660 N N 2.653 121.154 118.700 -0.333 0.000 2.740 1660 N HA -0.307 4.435 4.740 0.004 0.000 0.248 1660 N C -0.599 174.940 175.510 0.048 0.000 1.062 1660 N CA 0.340 53.287 53.050 -0.171 0.000 0.704 1660 N CB -0.931 37.492 38.487 -0.107 0.000 0.968 1660 N HN 0.569 nan 8.380 nan 0.000 0.547 1661 C N 1.289 120.664 119.300 0.125 0.000 2.665 1661 C HA 0.176 4.638 4.460 0.004 0.000 0.416 1661 C C 0.792 175.863 174.990 0.134 0.000 1.305 1661 C CA 0.381 59.511 59.018 0.186 0.000 1.903 1661 C CB -0.389 27.547 27.740 0.326 0.000 2.704 1661 C HN 0.685 nan 8.230 nan 0.000 0.629 1662 N N 1.680 120.467 118.700 0.143 0.000 3.102 1662 N HA 0.398 5.140 4.740 0.004 0.000 0.299 1662 N C 0.122 175.714 175.510 0.136 0.000 1.482 1662 N CA -0.534 52.591 53.050 0.124 0.000 0.785 1662 N CB 0.652 39.206 38.487 0.111 0.000 1.680 1662 N HN 0.386 nan 8.380 nan 0.000 0.594 1663 S N -1.319 114.465 115.700 0.140 0.000 2.383 1663 S HA -0.090 4.383 4.470 0.004 0.000 0.227 1663 S C 1.073 175.762 174.600 0.148 0.000 1.026 1663 S CA 0.959 59.239 58.200 0.132 0.000 0.981 1663 S CB -0.603 62.684 63.200 0.146 0.000 0.818 1663 S HN 0.621 nan 8.310 nan 0.000 0.472 1664 W N 2.348 123.685 121.300 0.062 0.000 2.355 1664 W HA -0.135 4.527 4.660 0.004 0.000 0.309 1664 W C 1.894 178.480 176.519 0.111 0.000 1.206 1664 W CA 0.996 58.384 57.345 0.072 0.000 1.284 1664 W CB -0.537 28.946 29.460 0.038 0.000 1.145 1664 W HN -0.006 nan 8.180 nan 0.000 0.502 1665 V N 1.508 121.521 119.914 0.165 0.000 2.407 1665 V HA -0.318 3.804 4.120 0.004 0.000 0.248 1665 V C 2.543 178.607 176.094 -0.050 0.000 1.055 1665 V CA 2.315 64.606 62.300 -0.015 0.000 1.049 1665 V CB -1.129 30.802 31.823 0.181 0.000 0.662 1665 V HN 0.265 nan 8.190 nan 0.000 0.455 1666 R N 0.309 120.809 120.500 -0.000 0.000 2.083 1666 R HA -0.259 4.083 4.340 0.004 0.000 0.237 1666 R C 2.372 178.637 176.300 -0.058 0.000 1.137 1666 R CA 2.246 58.344 56.100 -0.003 0.000 0.951 1666 R CB -0.269 30.033 30.300 0.005 0.000 0.851 1666 R HN 0.521 nan 8.270 nan 0.000 0.434 1667 E N -0.158 119.966 120.200 -0.128 0.000 2.077 1667 E HA -0.236 4.117 4.350 0.004 0.000 0.193 1667 E C 1.727 178.216 176.600 -0.185 0.000 0.989 1667 E CA 1.566 57.873 56.400 -0.154 0.000 0.800 1667 E CB -0.589 29.003 29.700 -0.180 0.000 0.746 1667 E HN 0.503 nan 8.360 nan 0.000 0.452 1668 Y N 0.971 120.958 120.300 -0.522 0.000 2.151 1668 Y HA -0.276 4.276 4.550 0.005 0.000 0.284 1668 Y C 2.376 178.236 175.900 -0.066 0.000 1.166 1668 Y CA 2.830 60.686 58.100 -0.407 0.000 1.163 1668 Y CB -0.681 37.274 38.460 -0.842 0.000 0.974 1668 Y HN 0.274 nan 8.280 nan 0.000 0.511 1669 T N -2.451 112.131 114.554 0.046 0.000 2.867 1669 T HA -0.124 4.228 4.350 0.004 0.000 0.268 1669 T C 1.724 176.408 174.700 -0.026 0.000 1.057 1669 T CA 1.480 63.607 62.100 0.045 0.000 1.136 1669 T CB -0.270 68.657 68.868 0.098 0.000 0.874 1669 T HN 0.313 nan 8.240 nan 0.000 0.466 1670 K N -0.102 120.272 120.400 -0.042 0.000 2.031 1670 K HA 0.010 4.332 4.320 0.004 0.000 0.205 1670 K C 2.101 178.658 176.600 -0.071 0.000 1.049 1670 K CA 1.257 57.515 56.287 -0.047 0.000 0.939 1670 K CB -0.433 32.045 32.500 -0.036 0.000 0.717 1670 K HN 0.311 nan 8.250 nan 0.000 0.438 1671 Y N 1.146 121.295 120.300 -0.251 0.000 2.207 1671 Y HA -0.231 4.321 4.550 0.005 0.000 0.287 1671 Y C 1.441 177.068 175.900 -0.455 0.000 1.156 1671 Y CA 1.619 59.499 58.100 -0.367 0.000 1.182 1671 Y CB 0.029 38.201 38.460 -0.479 0.000 0.979 1671 Y HN 0.175 nan 8.280 nan 0.000 0.521 1672 H N 0.162 119.022 119.070 -0.349 0.000 2.488 1672 H HA 0.095 4.653 4.556 0.004 0.000 0.294 1672 H C 1.879 177.061 175.328 -0.243 0.000 1.088 1672 H CA 0.462 56.275 56.048 -0.392 0.000 1.086 1672 H CB 0.040 29.536 29.762 -0.444 0.000 1.569 1672 H HN 0.520 nan 8.280 nan 0.000 0.548 1673 E N 2.097 122.225 120.200 -0.121 0.000 2.097 1673 E HA -0.221 4.131 4.350 0.004 0.000 0.196 1673 E C 1.452 177.992 176.600 -0.100 0.000 1.000 1673 E CA 0.965 57.313 56.400 -0.086 0.000 0.804 1673 E CB 0.174 29.825 29.700 -0.083 0.000 0.740 1673 E HN 0.425 nan 8.360 nan 0.000 0.454 1674 R N -0.109 120.318 120.500 -0.122 0.000 2.117 1674 R HA -0.090 4.253 4.340 0.004 0.000 0.243 1674 R C 2.607 178.813 176.300 -0.156 0.000 1.143 1674 R CA 1.591 57.615 56.100 -0.127 0.000 0.968 1674 R CB -0.315 29.910 30.300 -0.125 0.000 0.863 1674 R HN 0.251 nan 8.270 nan 0.000 0.444 1675 L N 0.133 121.263 121.223 -0.154 0.000 2.509 1675 L HA 0.041 4.384 4.340 0.004 0.000 0.222 1675 L C 1.092 177.743 176.870 -0.366 0.000 1.123 1675 L CA 0.378 55.071 54.840 -0.246 0.000 0.856 1675 L CB 0.209 42.186 42.059 -0.136 0.000 0.985 1675 L HN 0.155 nan 8.230 nan 0.000 0.456 1676 L N -1.131 119.980 121.223 -0.186 0.000 3.017 1676 L HA 0.101 4.443 4.340 0.004 0.000 0.255 1676 L C 2.007 178.815 176.870 -0.104 0.000 1.247 1676 L CA -0.063 54.717 54.840 -0.100 0.000 1.038 1676 L CB 0.028 42.105 42.059 0.029 0.000 1.380 1676 L HN 0.086 nan 8.230 nan 0.000 0.548 1677 T N -0.103 114.349 114.554 -0.169 0.000 2.720 1677 T HA -0.158 4.195 4.350 0.004 0.000 0.268 1677 T C 1.905 176.548 174.700 -0.095 0.000 1.037 1677 T CA 1.950 63.977 62.100 -0.122 0.000 1.144 1677 T CB -0.050 68.736 68.868 -0.137 0.000 0.864 1677 T HN 0.504 nan 8.240 nan 0.000 0.444 1678 G N 0.632 109.358 108.800 -0.124 0.000 2.498 1678 G HA2 0.009 3.972 3.960 0.004 0.000 0.219 1678 G HA3 0.009 3.972 3.960 0.004 0.000 0.219 1678 G C 1.491 176.382 174.900 -0.016 0.000 1.119 1678 G CA 0.502 45.561 45.100 -0.068 0.000 0.766 1678 G HN 0.565 nan 8.290 nan 0.000 0.552 1679 L N -0.048 121.179 121.223 0.006 0.000 2.446 1679 L HA 0.206 4.549 4.340 0.004 0.000 0.219 1679 L C 1.884 178.770 176.870 0.028 0.000 1.116 1679 L CA 0.307 55.166 54.840 0.031 0.000 0.844 1679 L CB -0.300 41.802 42.059 0.071 0.000 0.970 1679 L HN 0.232 nan 8.230 nan 0.000 0.457 1680 K N 0.765 121.172 120.400 0.011 0.000 2.379 1680 K HA 0.419 4.742 4.320 0.004 0.000 0.284 1680 K C 1.154 177.761 176.600 0.011 0.000 1.044 1680 K CA 0.280 56.576 56.287 0.015 0.000 0.974 1680 K CB -0.240 32.256 32.500 -0.008 0.000 0.962 1680 K HN 0.390 nan 8.250 nan 0.000 0.474 1681 G N 1.011 109.827 108.800 0.026 0.000 2.179 1681 G HA2 -0.231 3.732 3.960 0.004 0.000 0.257 1681 G HA3 -0.231 3.732 3.960 0.004 0.000 0.257 1681 G C 0.472 175.381 174.900 0.015 0.000 1.010 1681 G CA 0.706 45.818 45.100 0.018 0.000 0.736 1681 G HN 1.600 nan 8.290 nan 0.000 0.513 1682 S N -0.307 115.404 115.700 0.018 0.000 2.528 1682 S HA 0.583 5.056 4.470 0.004 0.000 0.277 1682 S C 1.687 176.284 174.600 -0.006 0.000 1.297 1682 S CA 1.005 59.204 58.200 -0.003 0.000 1.052 1682 S CB 0.982 64.172 63.200 -0.016 0.000 0.917 1682 S HN 1.337 nan 8.310 nan 0.000 0.492 1683 K N 4.440 124.832 120.400 -0.013 0.000 2.442 1683 K HA 0.050 4.372 4.320 0.004 0.000 0.198 1683 K C 1.876 178.448 176.600 -0.047 0.000 1.042 1683 K CA 1.303 57.582 56.287 -0.014 0.000 0.958 1683 K CB -0.439 32.056 32.500 -0.007 0.000 0.766 1683 K HN 0.842 nan 8.250 nan 0.000 0.474 1684 R N -0.353 120.102 120.500 -0.076 0.000 2.119 1684 R HA 0.202 4.544 4.340 0.004 0.000 0.222 1684 R C 0.494 176.669 176.300 -0.209 0.000 1.088 1684 R CA 0.212 56.228 56.100 -0.141 0.000 0.984 1684 R CB -0.177 30.040 30.300 -0.137 0.000 0.884 1684 R HN 0.297 nan 8.270 nan 0.000 0.447 1685 L N 2.229 123.355 121.223 -0.162 0.000 2.369 1685 L HA 0.178 4.520 4.340 0.004 0.000 0.279 1685 L C -0.539 176.215 176.870 -0.192 0.000 1.108 1685 L CA -0.239 54.460 54.840 -0.234 0.000 0.852 1685 L CB 1.152 43.097 42.059 -0.191 0.000 1.169 1685 L HN -0.075 nan 8.230 nan 0.000 0.452 1686 V N 4.543 124.287 119.914 -0.284 0.000 2.326 1686 V HA 0.275 4.398 4.120 0.004 0.000 0.281 1686 V C -0.088 175.944 176.094 -0.103 0.000 1.015 1686 V CA -0.477 61.754 62.300 -0.114 0.000 0.823 1686 V CB 1.062 32.816 31.823 -0.116 0.000 1.009 1686 V HN 0.369 nan 8.190 nan 0.000 0.436 1687 F N 5.092 125.051 119.950 0.015 0.000 2.466 1687 F HA 0.347 4.876 4.527 0.004 0.000 0.363 1687 F C 0.687 176.530 175.800 0.073 0.000 1.109 1687 F CA -0.354 57.669 58.000 0.038 0.000 1.161 1687 F CB 0.580 39.582 39.000 0.004 0.000 1.117 1687 F HN 0.267 nan 8.300 nan 0.000 0.539 1688 I N 4.812 125.521 120.570 0.232 0.000 2.294 1688 I HA 0.041 4.214 4.170 0.004 0.000 0.295 1688 I C 0.369 176.595 176.117 0.183 0.000 1.098 1688 I CA -0.035 61.400 61.300 0.224 0.000 1.277 1688 I CB 0.293 38.464 38.000 0.284 0.000 1.434 1688 I HN 0.538 nan 8.210 nan 0.000 0.498 1689 D N 4.692 125.217 120.400 0.208 0.000 2.460 1689 D HA 0.111 4.754 4.640 0.004 0.000 0.229 1689 D C 0.166 176.584 176.300 0.196 0.000 1.170 1689 D CA 0.352 54.493 54.000 0.235 0.000 0.827 1689 D CB 0.586 41.624 40.800 0.396 0.000 0.973 1689 D HN 0.501 nan 8.370 nan 0.000 0.496 1690 C N -0.137 119.256 119.300 0.155 0.000 3.199 1690 C HA 0.248 4.710 4.460 0.004 0.000 0.392 1690 C C -1.937 173.193 174.990 0.233 0.000 1.050 1690 C CA -1.385 57.721 59.018 0.147 0.000 1.222 1690 C CB 1.548 29.374 27.740 0.144 0.000 1.595 1690 C HN -0.067 nan 8.230 nan 0.000 0.560 1691 P HA 0.060 nan 4.420 nan 0.000 0.218 1691 P C 1.442 178.889 177.300 0.245 0.000 1.149 1691 P CA 2.271 65.622 63.100 0.418 0.000 0.817 1691 P CB 0.107 32.015 31.700 0.345 0.000 0.785 1692 G N -0.189 108.728 108.800 0.195 0.000 2.403 1692 G HA2 -0.238 3.725 3.960 0.004 0.000 0.216 1692 G HA3 -0.238 3.725 3.960 0.004 0.000 0.216 1692 G C 1.797 176.787 174.900 0.150 0.000 1.154 1692 G CA 1.238 46.437 45.100 0.165 0.000 0.784 1692 G HN 0.376 nan 8.290 nan 0.000 0.538 1693 K N 0.805 121.303 120.400 0.163 0.000 2.360 1693 K HA 0.214 4.537 4.320 0.004 0.000 0.201 1693 K C 2.203 178.926 176.600 0.206 0.000 1.046 1693 K CA 1.094 57.486 56.287 0.174 0.000 0.940 1693 K CB -0.674 31.944 32.500 0.196 0.000 0.748 1693 K HN 0.413 nan 8.250 nan 0.000 0.465 1694 L N -0.487 120.829 121.223 0.156 0.000 2.353 1694 L HA -0.104 4.239 4.340 0.004 0.000 0.220 1694 L C 2.790 179.691 176.870 0.050 0.000 1.133 1694 L CA 1.109 55.979 54.840 0.051 0.000 0.798 1694 L CB -0.308 41.738 42.059 -0.021 0.000 0.922 1694 L HN 0.511 nan 8.230 nan 0.000 0.445 1695 A N -0.318 122.550 122.820 0.080 0.000 1.970 1695 A HA -0.120 4.203 4.320 0.004 0.000 0.216 1695 A C 2.243 179.825 177.584 -0.003 0.000 1.170 1695 A CA 1.217 53.283 52.037 0.049 0.000 0.645 1695 A CB -0.571 18.482 19.000 0.088 0.000 0.816 1695 A HN 0.466 nan 8.150 nan 0.000 0.447 1696 E N -0.469 119.706 120.200 -0.041 0.000 2.448 1696 E HA -0.194 4.158 4.350 0.004 0.000 0.203 1696 E C 1.313 177.633 176.600 -0.468 0.000 1.046 1696 E CA 1.970 58.224 56.400 -0.244 0.000 0.871 1696 E CB -0.963 28.553 29.700 -0.307 0.000 0.790 1696 E HN 0.952 nan 8.360 nan 0.000 0.545 1697 H N -2.164 116.872 119.070 -0.058 0.000 3.067 1697 H HA 0.458 5.017 4.556 0.004 0.000 0.241 1697 H C 0.186 175.448 175.328 -0.111 0.000 0.961 1697 H CA 0.061 56.056 56.048 -0.088 0.000 1.123 1697 H CB 1.184 30.795 29.762 -0.252 0.000 1.448 1697 H HN 0.323 nan 8.280 nan 0.000 0.457 1698 I N 2.448 123.006 120.570 -0.021 0.000 2.499 1698 I HA 0.175 4.348 4.170 0.004 0.000 0.288 1698 I C -0.591 175.520 176.117 -0.010 0.000 1.048 1698 I CA -1.082 60.197 61.300 -0.034 0.000 1.062 1698 I CB 2.355 40.302 38.000 -0.088 0.000 1.238 1698 I HN 0.213 nan 8.210 nan 0.000 0.426 1699 E N 4.817 125.022 120.200 0.010 0.000 2.452 1699 E HA -0.063 4.290 4.350 0.004 0.000 0.261 1699 E C 0.730 177.361 176.600 0.052 0.000 0.987 1699 E CA -0.231 56.191 56.400 0.037 0.000 0.926 1699 E CB 1.009 30.730 29.700 0.035 0.000 0.934 1699 E HN 0.641 nan 8.360 nan 0.000 0.452 1700 H N 3.012 122.080 119.070 -0.003 0.000 2.289 1700 H HA -0.181 4.378 4.556 0.004 0.000 0.294 1700 H C 1.023 176.348 175.328 -0.005 0.000 1.095 1700 H CA 2.187 58.233 56.048 -0.003 0.000 1.256 1700 H CB 0.381 30.142 29.762 -0.001 0.000 1.359 1700 H HN 0.608 nan 8.280 nan 0.000 0.487 1701 E N 0.515 120.795 120.200 0.133 0.000 2.515 1701 E HA -0.093 4.260 4.350 0.004 0.000 0.201 1701 E C 1.745 178.347 176.600 0.005 0.000 1.071 1701 E CA 0.398 56.840 56.400 0.070 0.000 0.880 1701 E CB 0.012 29.754 29.700 0.071 0.000 0.828 1701 E HN 0.598 nan 8.360 nan 0.000 0.540 1702 Q N -0.215 119.578 119.800 -0.011 0.000 2.352 1702 Q HA 0.100 4.443 4.340 0.004 0.000 0.212 1702 Q C 0.275 176.259 176.000 -0.027 0.000 0.888 1702 Q CA 0.068 55.863 55.803 -0.014 0.000 0.934 1702 Q CB 0.601 29.340 28.738 0.000 0.000 1.093 1702 Q HN 0.400 nan 8.270 nan 0.000 0.523 1703 Q N 0.683 120.427 119.800 -0.093 0.000 2.340 1703 Q HA 0.098 4.440 4.340 0.004 0.000 0.249 1703 Q C -0.043 175.864 176.000 -0.154 0.000 0.957 1703 Q CA 0.485 56.222 55.803 -0.111 0.000 0.882 1703 Q CB 0.694 29.249 28.738 -0.305 0.000 1.235 1703 Q HN -0.255 nan 8.270 nan 0.000 0.439 1704 K N 2.840 123.117 120.400 -0.204 0.000 3.413 1704 K HA 0.252 4.574 4.320 0.004 0.000 0.180 1704 K C -0.736 175.426 176.600 -0.730 0.000 1.038 1704 K CA -0.109 55.913 56.287 -0.442 0.000 0.864 1704 K CB 0.301 32.571 32.500 -0.383 0.000 0.739 1704 K HN 0.584 nan 8.250 nan 0.000 0.477 1705 L N 1.972 122.941 121.223 -0.424 0.000 2.483 1705 L HA 0.086 4.429 4.340 0.004 0.000 0.275 1705 L C -1.763 174.998 176.870 -0.181 0.000 1.220 1705 L CA -1.299 53.380 54.840 -0.268 0.000 0.833 1705 L CB -0.169 41.748 42.059 -0.237 0.000 1.102 1705 L HN -0.067 nan 8.230 nan 0.000 0.490 1706 P HA -0.045 nan 4.420 nan 0.000 0.266 1706 P C -0.020 177.249 177.300 -0.051 0.000 1.195 1706 P CA 0.098 63.169 63.100 -0.049 0.000 0.768 1706 P CB 0.744 32.456 31.700 0.019 0.000 0.838 1707 A N 3.856 126.640 122.820 -0.059 0.000 1.940 1707 A HA -0.191 4.131 4.320 0.004 0.000 0.219 1707 A C 2.112 179.697 177.584 0.002 0.000 1.176 1707 A CA 2.141 54.157 52.037 -0.034 0.000 0.631 1707 A CB -1.555 17.421 19.000 -0.039 0.000 0.814 1707 A HN 0.563 nan 8.150 nan 0.000 0.446 1708 A N -1.298 121.530 122.820 0.014 0.000 2.019 1708 A HA -0.043 4.280 4.320 0.004 0.000 0.219 1708 A C 2.244 179.876 177.584 0.079 0.000 1.164 1708 A CA 2.155 54.222 52.037 0.049 0.000 0.644 1708 A CB -0.995 18.033 19.000 0.046 0.000 0.805 1708 A HN 0.436 nan 8.150 nan 0.000 0.449 1709 T N 0.125 114.721 114.554 0.069 0.000 2.770 1709 T HA -0.055 4.298 4.350 0.004 0.000 0.263 1709 T C 1.671 176.431 174.700 0.100 0.000 1.039 1709 T CA 1.277 63.441 62.100 0.106 0.000 1.142 1709 T CB -0.245 68.678 68.868 0.092 0.000 0.868 1709 T HN 0.218 nan 8.240 nan 0.000 0.435 1710 L N 1.403 122.656 121.223 0.050 0.000 2.131 1710 L HA 0.106 4.448 4.340 0.004 0.000 0.210 1710 L C 2.742 179.646 176.870 0.058 0.000 1.092 1710 L CA 1.134 56.006 54.840 0.053 0.000 0.759 1710 L CB -1.452 40.620 42.059 0.021 0.000 0.903 1710 L HN 0.234 nan 8.230 nan 0.000 0.435 1711 A N -0.949 121.901 122.820 0.049 0.000 2.019 1711 A HA -0.140 4.182 4.320 0.004 0.000 0.219 1711 A C 2.229 179.833 177.584 0.034 0.000 1.164 1711 A CA 1.099 53.161 52.037 0.042 0.000 0.644 1711 A CB -0.669 18.360 19.000 0.047 0.000 0.805 1711 A HN 0.412 nan 8.150 nan 0.000 0.449 1712 L N -0.828 120.418 121.223 0.038 0.000 2.549 1712 L HA -0.112 4.230 4.340 0.004 0.000 0.229 1712 L C 1.865 178.738 176.870 0.007 0.000 1.158 1712 L CA 0.885 55.724 54.840 -0.002 0.000 0.842 1712 L CB -0.294 41.761 42.059 -0.007 0.000 0.952 1712 L HN 0.469 nan 8.230 nan 0.000 0.452 1713 E N -0.534 119.689 120.200 0.037 0.000 2.472 1713 E HA 0.024 4.377 4.350 0.004 0.000 0.196 1713 E C 0.055 176.667 176.600 0.020 0.000 1.033 1713 E CA -0.145 56.278 56.400 0.038 0.000 0.886 1713 E CB 0.346 30.091 29.700 0.075 0.000 0.944 1713 E HN 0.449 nan 8.360 nan 0.000 0.492 1714 E N 2.053 122.262 120.200 0.016 0.000 2.366 1714 E HA -0.009 4.343 4.350 0.004 0.000 0.266 1714 E C -0.895 175.703 176.600 -0.004 0.000 1.015 1714 E CA -0.177 56.229 56.400 0.009 0.000 0.906 1714 E CB 0.283 29.991 29.700 0.013 0.000 0.979 1714 E HN 0.038 nan 8.360 nan 0.000 0.443 1715 D N 2.267 122.661 120.400 -0.009 0.000 3.060 1715 D HA -0.207 4.436 4.640 0.004 0.000 0.209 1715 D C -0.976 175.305 176.300 -0.031 0.000 1.232 1715 D CA 0.788 54.775 54.000 -0.021 0.000 0.841 1715 D CB -0.771 40.020 40.800 -0.015 0.000 0.863 1715 D HN 0.301 nan 8.370 nan 0.000 0.389 1716 L N -0.392 120.805 121.223 -0.044 0.000 2.343 1716 L HA 0.615 4.958 4.340 0.004 0.000 0.275 1716 L C 1.147 177.958 176.870 -0.098 0.000 1.056 1716 L CA -0.891 53.913 54.840 -0.060 0.000 0.804 1716 L CB 0.808 42.829 42.059 -0.063 0.000 1.203 1716 L HN 0.218 nan 8.230 nan 0.000 0.440 1717 K N 2.428 122.762 120.400 -0.109 0.000 2.253 1717 K HA 0.606 4.928 4.320 0.004 0.000 0.277 1717 K C -0.786 175.622 176.600 -0.320 0.000 1.053 1717 K CA -0.460 55.695 56.287 -0.219 0.000 0.892 1717 K CB 1.061 33.471 32.500 -0.150 0.000 1.102 1717 K HN 0.384 nan 8.250 nan 0.000 0.469 1718 V N 3.124 122.755 119.914 -0.473 0.000 2.398 1718 V HA 0.567 4.689 4.120 0.004 0.000 0.286 1718 V C -0.917 174.736 176.094 -0.734 0.000 1.026 1718 V CA -0.772 61.236 62.300 -0.487 0.000 0.868 1718 V CB 0.636 32.197 31.823 -0.437 0.000 0.982 1718 V HN 0.744 nan 8.190 nan 0.000 0.443 1719 F N 4.034 123.756 119.950 -0.380 0.000 2.325 1719 F HA 0.489 5.012 4.527 -0.006 0.000 0.369 1719 F C 0.792 176.444 175.800 -0.246 0.000 1.095 1719 F CA -0.532 57.257 58.000 -0.352 0.000 1.082 1719 F CB 0.485 39.145 39.000 -0.566 0.000 1.289 1719 F HN 0.496 nan 8.300 nan 0.000 0.462 1720 H N 1.745 120.921 119.070 0.176 0.000 2.547 1720 H HA 0.183 4.743 4.556 0.006 0.000 0.362 1720 H C 0.414 175.912 175.328 0.283 0.000 1.181 1720 H CA -0.177 55.968 56.048 0.162 0.000 1.376 1720 H CB 0.642 30.451 29.762 0.078 0.000 1.488 1720 H HN 0.614 nan 8.280 nan 0.000 0.583 1721 N N -1.394 117.499 118.700 0.321 0.000 2.758 1721 N HA -0.163 4.580 4.740 0.004 0.000 0.248 1721 N C -0.657 175.018 175.510 0.275 0.000 1.076 1721 N CA 0.389 53.575 53.050 0.226 0.000 0.696 1721 N CB -0.794 37.779 38.487 0.144 0.000 0.979 1721 N HN 0.685 nan 8.380 nan 0.000 0.550 1722 A N -0.145 122.886 122.820 0.351 0.000 2.271 1722 A HA 0.734 5.057 4.320 0.004 0.000 0.288 1722 A C -0.093 177.641 177.584 0.251 0.000 1.094 1722 A CA -0.277 51.984 52.037 0.373 0.000 0.828 1722 A CB 0.767 19.961 19.000 0.323 0.000 1.091 1722 A HN 0.216 nan 8.150 nan 0.000 0.493 1723 L N 0.775 122.143 121.223 0.241 0.000 2.343 1723 L HA 0.417 4.760 4.340 0.004 0.000 0.278 1723 L C 0.059 177.033 176.870 0.174 0.000 0.996 1723 L CA -0.215 54.725 54.840 0.168 0.000 0.831 1723 L CB 1.437 43.555 42.059 0.099 0.000 1.232 1723 L HN 0.734 nan 8.230 nan 0.000 0.413 1724 K N 5.568 126.057 120.400 0.149 0.000 2.312 1724 K HA 0.435 4.758 4.320 0.004 0.000 0.287 1724 K C -1.149 175.378 176.600 -0.121 0.000 1.062 1724 K CA -0.388 55.877 56.287 -0.037 0.000 0.934 1724 K CB 0.431 32.946 32.500 0.024 0.000 1.027 1724 K HN 0.622 nan 8.250 nan 0.000 0.478 1725 L N 4.431 125.518 121.223 -0.227 0.000 2.276 1725 L HA 0.591 4.934 4.340 0.004 0.000 0.286 1725 L C 0.145 176.919 176.870 -0.161 0.000 1.061 1725 L CA -0.400 54.346 54.840 -0.157 0.000 0.807 1725 L CB 1.164 43.135 42.059 -0.147 0.000 1.177 1725 L HN 0.910 nan 8.230 nan 0.000 0.429 1726 A N 1.327 124.094 122.820 -0.089 0.000 3.251 1726 A HA 0.212 4.535 4.320 0.004 0.000 0.303 1726 A C 0.728 178.315 177.584 0.006 0.000 1.144 1726 A CA -0.448 51.562 52.037 -0.045 0.000 0.606 1726 A CB 0.263 19.243 19.000 -0.032 0.000 1.494 1726 A HN 0.762 nan 8.150 nan 0.000 0.653 1727 H N -0.117 118.928 119.070 -0.042 0.000 2.319 1727 H HA -0.033 4.525 4.556 0.004 0.000 0.297 1727 H C 0.756 176.070 175.328 -0.023 0.000 1.097 1727 H CA 2.249 58.280 56.048 -0.029 0.000 1.285 1727 H CB -0.008 29.741 29.762 -0.022 0.000 1.368 1727 H HN 0.836 nan 8.280 nan 0.000 0.495 1728 K N 1.783 122.180 120.400 -0.005 0.000 2.323 1728 K HA 0.249 4.572 4.320 0.004 0.000 0.259 1728 K C -1.088 175.499 176.600 -0.022 0.000 0.947 1728 K CA -0.583 55.675 56.287 -0.048 0.000 0.819 1728 K CB 0.970 33.473 32.500 0.004 0.000 1.109 1728 K HN 0.194 nan 8.250 nan 0.000 0.429 1729 D N 2.179 122.559 120.400 -0.034 0.000 2.389 1729 D HA 0.286 4.929 4.640 0.004 0.000 0.247 1729 D C 0.466 176.773 176.300 0.011 0.000 1.128 1729 D CA 0.536 54.526 54.000 -0.017 0.000 0.884 1729 D CB 1.436 42.225 40.800 -0.019 0.000 1.194 1729 D HN 0.665 nan 8.370 nan 0.000 0.441 1730 T N -2.595 111.979 114.554 0.032 0.000 2.900 1730 T HA 0.691 5.044 4.350 0.004 0.000 0.295 1730 T C -0.087 174.668 174.700 0.090 0.000 1.044 1730 T CA -1.154 60.982 62.100 0.060 0.000 0.995 1730 T CB 1.228 70.137 68.868 0.069 0.000 1.072 1730 T HN 0.341 nan 8.240 nan 0.000 0.473 1731 K N 1.361 121.818 120.400 0.095 0.000 2.339 1731 K HA 0.713 5.036 4.320 0.004 0.000 0.286 1731 K C 0.302 176.980 176.600 0.131 0.000 1.050 1731 K CA -0.155 56.200 56.287 0.114 0.000 0.956 1731 K CB -0.098 32.460 32.500 0.096 0.000 0.990 1731 K HN 1.606 nan 8.250 nan 0.000 0.475 1732 V N -1.668 118.341 119.914 0.158 0.000 3.141 1732 V HA 0.852 4.975 4.120 0.004 0.000 0.312 1732 V C -0.209 175.960 176.094 0.124 0.000 1.157 1732 V CA -0.856 61.532 62.300 0.146 0.000 1.041 1732 V CB 2.240 34.185 31.823 0.203 0.000 1.071 1732 V HN 0.671 nan 8.190 nan 0.000 0.441 1733 S N 1.613 117.355 115.700 0.069 0.000 2.475 1733 S HA 0.763 5.236 4.470 0.004 0.000 0.298 1733 S C -0.474 174.109 174.600 -0.028 0.000 1.119 1733 S CA -0.433 57.780 58.200 0.021 0.000 1.085 1733 S CB 1.118 64.306 63.200 -0.019 0.000 1.028 1733 S HN 0.657 nan 8.310 nan 0.000 0.489 1734 I N 3.130 123.667 120.570 -0.054 0.000 2.362 1734 I HA 0.363 4.536 4.170 0.004 0.000 0.289 1734 I C -0.282 175.834 176.117 -0.003 0.000 0.994 1734 I CA -0.478 60.773 61.300 -0.082 0.000 1.158 1734 I CB 1.257 39.138 38.000 -0.199 0.000 1.315 1734 I HN 0.334 nan 8.210 nan 0.000 0.451 1735 K N 6.037 126.420 120.400 -0.029 0.000 2.323 1735 K HA 0.610 4.932 4.320 0.004 0.000 0.259 1735 K C -1.168 175.427 176.600 -0.009 0.000 0.947 1735 K CA -0.746 55.525 56.287 -0.027 0.000 0.819 1735 K CB 2.723 35.183 32.500 -0.068 0.000 1.109 1735 K HN 0.271 nan 8.250 nan 0.000 0.429 1736 V N 2.342 122.273 119.914 0.028 0.000 2.334 1736 V HA 0.442 4.565 4.120 0.004 0.000 0.281 1736 V C 0.480 176.568 176.094 -0.009 0.000 1.016 1736 V CA -0.750 61.558 62.300 0.013 0.000 0.832 1736 V CB 1.208 33.062 31.823 0.052 0.000 0.999 1736 V HN 0.951 nan 8.190 nan 0.000 0.439 1737 G N 2.349 111.130 108.800 -0.031 0.000 2.597 1737 G HA2 0.471 4.433 3.960 0.004 0.000 0.317 1737 G HA3 0.471 4.433 3.960 0.004 0.000 0.317 1737 G C 0.980 175.876 174.900 -0.006 0.000 1.230 1737 G CA 0.185 45.269 45.100 -0.027 0.000 0.996 1737 G HN 0.757 nan 8.290 nan 0.000 0.490 1738 S N -1.553 114.156 115.700 0.015 0.000 2.419 1738 S HA -0.176 4.296 4.470 0.004 0.000 0.235 1738 S C 1.776 176.406 174.600 0.049 0.000 1.019 1738 S CA 2.200 60.432 58.200 0.053 0.000 0.982 1738 S CB -0.418 62.819 63.200 0.060 0.000 0.789 1738 S HN 1.036 nan 8.310 nan 0.000 0.490 1739 T N -2.771 111.782 114.554 -0.001 0.000 3.004 1739 T HA 0.745 5.098 4.350 0.004 0.000 0.266 1739 T C 0.139 174.748 174.700 -0.152 0.000 0.986 1739 T CA 0.150 62.247 62.100 -0.006 0.000 0.902 1739 T CB 0.550 69.450 68.868 0.052 0.000 1.118 1739 T HN 0.754 nan 8.240 nan 0.000 0.522 1740 A N 0.314 123.013 122.820 -0.202 0.000 2.601 1740 A HA 0.704 5.027 4.320 0.004 0.000 0.291 1740 A C -1.593 175.901 177.584 -0.150 0.000 1.075 1740 A CA -0.716 51.142 52.037 -0.298 0.000 0.671 1740 A CB 1.360 19.942 19.000 -0.696 0.000 1.277 1740 A HN 0.238 nan 8.150 nan 0.000 0.417 1741 V N 1.326 121.194 119.914 -0.076 0.000 2.435 1741 V HA 0.488 4.611 4.120 0.004 0.000 0.290 1741 V C -0.327 175.772 176.094 0.007 0.000 1.030 1741 V CA -0.268 62.034 62.300 0.004 0.000 0.881 1741 V CB 1.388 33.268 31.823 0.095 0.000 0.983 1741 V HN 0.852 nan 8.190 nan 0.000 0.445 1742 Q N 3.260 123.044 119.800 -0.026 0.000 2.331 1742 Q HA 0.604 4.947 4.340 0.004 0.000 0.267 1742 Q C -1.294 174.705 176.000 -0.003 0.000 1.006 1742 Q CA -0.649 55.127 55.803 -0.045 0.000 0.818 1742 Q CB 2.705 31.398 28.738 -0.074 0.000 1.276 1742 Q HN 0.564 nan 8.270 nan 0.000 0.450 1743 V N 2.685 122.625 119.914 0.043 0.000 2.311 1743 V HA 0.262 4.385 4.120 0.004 0.000 0.275 1743 V C -0.128 176.007 176.094 0.068 0.000 1.022 1743 V CA -0.483 61.867 62.300 0.083 0.000 0.830 1743 V CB 1.363 33.333 31.823 0.245 0.000 1.012 1743 V HN 0.752 nan 8.190 nan 0.000 0.452 1744 T N 4.270 118.844 114.554 0.033 0.000 2.743 1744 T HA 0.385 4.738 4.350 0.004 0.000 0.293 1744 T C 0.394 175.127 174.700 0.054 0.000 0.945 1744 T CA -0.180 61.932 62.100 0.020 0.000 1.030 1744 T CB 1.038 69.877 68.868 -0.047 0.000 0.912 1744 T HN 0.848 nan 8.240 nan 0.000 0.483 1745 S N 2.577 118.336 115.700 0.100 0.000 2.654 1745 S HA 0.813 5.286 4.470 0.004 0.000 0.283 1745 S C 0.283 175.008 174.600 0.207 0.000 1.180 1745 S CA -0.974 57.309 58.200 0.139 0.000 1.021 1745 S CB 1.247 64.534 63.200 0.146 0.000 1.018 1745 S HN 0.847 nan 8.310 nan 0.000 0.532 1746 A N 1.227 124.175 122.820 0.214 0.000 2.313 1746 A HA 0.387 4.710 4.320 0.004 0.000 0.261 1746 A C 0.293 178.080 177.584 0.339 0.000 1.090 1746 A CA -0.663 51.585 52.037 0.351 0.000 0.807 1746 A CB -0.478 18.654 19.000 0.220 0.000 1.055 1746 A HN 0.921 nan 8.150 nan 0.000 0.492 1747 E N 1.019 121.398 120.200 0.298 0.000 3.624 1747 E HA -0.141 4.211 4.350 0.004 0.000 0.247 1747 E C -0.342 176.243 176.600 -0.024 0.000 0.869 1747 E CA 0.752 57.124 56.400 -0.047 0.000 0.946 1747 E CB -0.157 29.494 29.700 -0.083 0.000 0.880 1747 E HN 0.325 nan 8.360 nan 0.000 0.578 1748 R N 2.024 122.482 120.500 -0.070 0.000 2.740 1748 R HA 0.341 4.684 4.340 0.004 0.000 0.282 1748 R C -0.293 175.925 176.300 -0.136 0.000 0.969 1748 R CA -0.776 55.286 56.100 -0.062 0.000 0.918 1748 R CB 1.558 31.848 30.300 -0.018 0.000 1.175 1748 R HN 0.215 nan 8.270 nan 0.000 0.464 1749 T N 1.543 116.033 114.554 -0.107 0.000 2.761 1749 T HA 0.332 4.685 4.350 0.004 0.000 0.296 1749 T C -0.040 174.576 174.700 -0.139 0.000 0.934 1749 T CA -0.245 61.777 62.100 -0.129 0.000 1.091 1749 T CB 0.562 69.382 68.868 -0.080 0.000 0.896 1749 T HN 0.154 nan 8.240 nan 0.000 0.515 1750 V N 5.759 125.544 119.914 -0.215 0.000 2.524 1750 V HA 0.317 4.440 4.120 0.004 0.000 0.297 1750 V C 0.416 176.461 176.094 -0.083 0.000 1.035 1750 V CA -0.949 61.252 62.300 -0.165 0.000 0.867 1750 V CB 1.330 32.989 31.823 -0.275 0.000 1.004 1750 V HN 0.964 nan 8.190 nan 0.000 0.426 1751 L N 4.872 126.103 121.223 0.014 0.000 3.678 1751 L HA -0.266 4.077 4.340 0.004 0.000 0.425 1751 L C 1.368 178.259 176.870 0.035 0.000 1.240 1751 L CA 0.870 55.747 54.840 0.062 0.000 0.876 1751 L CB -1.368 40.793 42.059 0.169 0.000 1.766 1751 L HN 1.239 nan 8.230 nan 0.000 0.917 1752 G N -1.342 107.448 108.800 -0.016 0.000 2.159 1752 G HA2 -0.255 3.708 3.960 0.004 0.000 0.256 1752 G HA3 -0.255 3.708 3.960 0.004 0.000 0.256 1752 G C 0.110 174.986 174.900 -0.039 0.000 0.977 1752 G CA 0.578 45.664 45.100 -0.022 0.000 0.652 1752 G HN 0.540 nan 8.290 nan 0.000 0.531 1753 Q N -0.270 119.477 119.800 -0.087 0.000 2.413 1753 Q HA 0.630 4.973 4.340 0.004 0.000 0.276 1753 Q C -0.768 175.089 176.000 -0.238 0.000 1.099 1753 Q CA -0.639 55.083 55.803 -0.135 0.000 0.814 1753 Q CB 2.038 30.718 28.738 -0.097 0.000 1.379 1753 Q HN 0.128 nan 8.270 nan 0.000 0.436 1754 S N 1.403 116.975 115.700 -0.213 0.000 2.430 1754 S HA 0.452 4.924 4.470 0.004 0.000 0.289 1754 S C -0.393 173.983 174.600 -0.372 0.000 1.143 1754 S CA -0.558 57.491 58.200 -0.253 0.000 1.067 1754 S CB 0.404 63.490 63.200 -0.189 0.000 0.964 1754 S HN 0.411 nan 8.310 nan 0.000 0.485 1755 V N 1.520 121.175 119.914 -0.431 0.000 3.078 1755 V HA 0.751 4.874 4.120 0.004 0.000 0.311 1755 V C -1.386 174.505 176.094 -0.338 0.000 1.138 1755 V CA -1.170 60.842 62.300 -0.480 0.000 1.007 1755 V CB 1.375 32.797 31.823 -0.668 0.000 1.045 1755 V HN 0.508 nan 8.190 nan 0.000 0.432 1756 F N 2.738 122.657 119.950 -0.052 0.000 2.420 1756 F HA 0.685 5.216 4.527 0.006 0.000 0.352 1756 F C 0.303 176.096 175.800 -0.012 0.000 1.108 1756 F CA -0.939 57.051 58.000 -0.016 0.000 1.162 1756 F CB 0.997 40.002 39.000 0.008 0.000 1.118 1756 F HN 0.375 nan 8.300 nan 0.000 0.510 1757 L N 3.333 124.677 121.223 0.203 0.000 2.343 1757 L HA 0.398 4.740 4.340 0.004 0.000 0.275 1757 L C 0.123 177.051 176.870 0.097 0.000 1.056 1757 L CA -0.486 54.427 54.840 0.122 0.000 0.804 1757 L CB 1.223 43.341 42.059 0.100 0.000 1.203 1757 L HN 0.625 nan 8.230 nan 0.000 0.440 1758 N N 1.245 119.979 118.700 0.057 0.000 2.623 1758 N HA 0.154 4.897 4.740 0.004 0.000 0.256 1758 N C -1.457 174.043 175.510 -0.016 0.000 1.045 1758 N CA -0.611 52.446 53.050 0.012 0.000 0.863 1758 N CB 0.894 39.365 38.487 -0.027 0.000 1.182 1758 N HN 0.596 nan 8.380 nan 0.000 0.523 1759 D N 3.512 123.891 120.400 -0.035 0.000 2.317 1759 D HA 0.269 4.912 4.640 0.004 0.000 0.252 1759 D C 0.117 176.153 176.300 -0.442 0.000 1.174 1759 D CA 0.249 54.142 54.000 -0.180 0.000 0.866 1759 D CB 1.705 42.463 40.800 -0.070 0.000 1.127 1759 D HN 0.477 nan 8.370 nan 0.000 0.467 1760 I N 2.697 122.980 120.570 -0.479 0.000 2.378 1760 I HA 0.237 4.410 4.170 0.004 0.000 0.291 1760 I C -0.798 175.051 176.117 -0.448 0.000 0.992 1760 I CA -0.891 60.185 61.300 -0.373 0.000 1.154 1760 I CB 0.986 38.936 38.000 -0.083 0.000 1.315 1760 I HN 0.187 nan 8.210 nan 0.000 0.448 1761 Y N 5.364 125.690 120.300 0.043 0.000 2.426 1761 Y HA 0.400 4.951 4.550 0.003 0.000 0.325 1761 Y C -0.399 175.465 175.900 -0.060 0.000 0.989 1761 Y CA -0.912 57.232 58.100 0.073 0.000 1.284 1761 Y CB 0.667 39.163 38.460 0.060 0.000 1.104 1761 Y HN 0.357 nan 8.280 nan 0.000 0.481 1762 Y N 0.886 121.179 120.300 -0.012 0.000 2.578 1762 Y HA 0.118 4.671 4.550 0.005 0.000 0.339 1762 Y C 1.616 177.388 175.900 -0.213 0.000 1.231 1762 Y CA 0.718 58.719 58.100 -0.165 0.000 1.461 1762 Y CB 0.946 39.237 38.460 -0.281 0.000 1.323 1762 Y HN 0.807 nan 8.280 nan 0.000 0.590 1763 A N 1.337 124.050 122.820 -0.178 0.000 1.986 1763 A HA -0.252 4.070 4.320 0.004 0.000 0.220 1763 A C 2.305 179.497 177.584 -0.654 0.000 1.171 1763 A CA 2.103 53.960 52.037 -0.300 0.000 0.640 1763 A CB -1.188 17.679 19.000 -0.221 0.000 0.811 1763 A HN 0.814 nan 8.150 nan 0.000 0.451 1764 S N -0.355 114.693 115.700 -1.087 0.000 2.442 1764 S HA -0.157 4.316 4.470 0.004 0.000 0.236 1764 S C 1.411 175.710 174.600 -0.502 0.000 1.007 1764 S CA 1.470 58.829 58.200 -1.402 0.000 0.965 1764 S CB -0.380 62.240 63.200 -0.966 0.000 0.773 1764 S HN 0.692 nan 8.310 nan 0.000 0.504 1765 E N 0.141 120.202 120.200 -0.231 0.000 2.474 1765 E HA 0.275 4.627 4.350 0.004 0.000 0.194 1765 E C -0.199 176.382 176.600 -0.032 0.000 1.041 1765 E CA -0.031 56.343 56.400 -0.044 0.000 0.874 1765 E CB 0.158 29.925 29.700 0.113 0.000 0.914 1765 E HN 0.603 nan 8.360 nan 0.000 0.498 1766 I N 2.048 122.573 120.570 -0.075 0.000 2.294 1766 I HA 0.022 4.195 4.170 0.004 0.000 0.295 1766 I C 0.972 177.082 176.117 -0.011 0.000 1.098 1766 I CA 0.189 61.470 61.300 -0.033 0.000 1.277 1766 I CB 0.743 38.728 38.000 -0.025 0.000 1.434 1766 I HN 0.027 nan 8.210 nan 0.000 0.498 1767 E N 4.215 124.417 120.200 0.002 0.000 2.250 1767 E HA 0.044 4.396 4.350 0.004 0.000 0.192 1767 E C 0.401 177.018 176.600 0.028 0.000 0.986 1767 E CA 0.557 56.969 56.400 0.021 0.000 0.849 1767 E CB 0.577 30.288 29.700 0.018 0.000 0.797 1767 E HN 0.573 nan 8.360 nan 0.000 0.482 1768 E N 0.334 120.547 120.200 0.022 0.000 2.352 1768 E HA 0.344 4.697 4.350 0.004 0.000 0.280 1768 E C -1.645 174.981 176.600 0.044 0.000 0.930 1768 E CA -0.406 56.013 56.400 0.032 0.000 0.765 1768 E CB 1.668 31.383 29.700 0.025 0.000 1.219 1768 E HN -0.063 nan 8.360 nan 0.000 0.434 1769 I N 3.005 123.609 120.570 0.056 0.000 2.418 1769 I HA 0.412 4.585 4.170 0.004 0.000 0.287 1769 I C -0.820 175.348 176.117 0.085 0.000 1.008 1769 I CA -0.741 60.611 61.300 0.086 0.000 1.104 1769 I CB 1.524 39.561 38.000 0.063 0.000 1.264 1769 I HN 0.427 nan 8.210 nan 0.000 0.438 1770 C N 6.207 125.580 119.300 0.121 0.000 2.379 1770 C HA 0.580 5.042 4.460 0.004 0.000 0.323 1770 C C -0.228 174.849 174.990 0.145 0.000 1.262 1770 C CA -0.631 58.447 59.018 0.099 0.000 1.581 1770 C CB 1.419 29.200 27.740 0.068 0.000 2.221 1770 C HN 0.566 nan 8.230 nan 0.000 0.497 1771 L N 4.392 125.674 121.223 0.099 0.000 2.265 1771 L HA 0.498 4.841 4.340 0.004 0.000 0.289 1771 L C 0.432 177.351 176.870 0.083 0.000 1.033 1771 L CA 0.404 55.307 54.840 0.104 0.000 0.814 1771 L CB 1.007 43.096 42.059 0.050 0.000 1.203 1771 L HN 0.657 nan 8.230 nan 0.000 0.423 1772 V N 2.676 122.649 119.914 0.098 0.000 2.339 1772 V HA 0.117 4.240 4.120 0.004 0.000 0.234 1772 V C -0.003 176.122 176.094 0.052 0.000 1.053 1772 V CA 1.200 63.538 62.300 0.063 0.000 1.042 1772 V CB -0.292 31.563 31.823 0.052 0.000 0.678 1772 V HN 0.956 nan 8.190 nan 0.000 0.475 1773 D N -1.486 118.950 120.400 0.060 0.000 2.846 1773 D HA 0.475 5.118 4.640 0.004 0.000 0.279 1773 D C 0.340 176.671 176.300 0.052 0.000 1.222 1773 D CA 0.641 54.669 54.000 0.046 0.000 0.769 1773 D CB 0.288 41.108 40.800 0.034 0.000 1.299 1773 D HN 0.442 nan 8.370 nan 0.000 0.537 1774 E N 1.403 121.635 120.200 0.054 0.000 5.006 1774 E HA -0.405 3.947 4.350 0.004 0.000 0.214 1774 E C 0.548 177.191 176.600 0.072 0.000 0.970 1774 E CA 2.123 58.554 56.400 0.051 0.000 1.705 1774 E CB -2.534 27.189 29.700 0.038 0.000 1.789 1774 E HN 0.832 nan 8.360 nan 0.000 0.384 1775 N N -0.257 118.493 118.700 0.083 0.000 2.238 1775 N HA 0.256 4.998 4.740 0.004 0.000 0.235 1775 N C 0.357 175.955 175.510 0.145 0.000 1.209 1775 N CA 0.458 53.572 53.050 0.106 0.000 0.879 1775 N CB 1.017 39.543 38.487 0.065 0.000 1.136 1775 N HN 0.687 nan 8.380 nan 0.000 0.517 1776 Q N 0.863 120.760 119.800 0.162 0.000 2.309 1776 Q HA 0.448 4.790 4.340 0.004 0.000 0.273 1776 Q C -1.955 174.201 176.000 0.260 0.000 1.040 1776 Q CA -0.871 55.036 55.803 0.174 0.000 0.834 1776 Q CB 1.828 30.613 28.738 0.078 0.000 1.345 1776 Q HN 0.272 nan 8.270 nan 0.000 0.414 1777 F N -0.595 119.395 119.950 0.067 0.000 2.685 1777 F HA 0.879 5.416 4.527 0.016 0.000 0.315 1777 F C -1.257 174.597 175.800 0.091 0.000 1.126 1777 F CA -0.610 57.422 58.000 0.054 0.000 0.950 1777 F CB 1.678 40.690 39.000 0.021 0.000 1.360 1777 F HN 0.481 nan 8.300 nan 0.000 0.469 1778 T N 0.499 115.060 114.554 0.010 0.000 2.906 1778 T HA 0.792 5.144 4.350 0.004 0.000 0.295 1778 T C -1.852 172.883 174.700 0.060 0.000 1.075 1778 T CA -0.769 61.262 62.100 -0.114 0.000 1.005 1778 T CB 1.921 70.743 68.868 -0.077 0.000 1.136 1778 T HN 0.746 nan 8.240 nan 0.000 0.498 1779 L N 1.546 122.766 121.223 -0.005 0.000 2.409 1779 L HA 0.606 4.949 4.340 0.004 0.000 0.272 1779 L C -0.056 176.782 176.870 -0.052 0.000 0.980 1779 L CA -0.270 54.586 54.840 0.027 0.000 0.826 1779 L CB 2.230 44.316 42.059 0.046 0.000 1.268 1779 L HN 0.979 nan 8.230 nan 0.000 0.407 1780 T N 4.781 119.315 114.554 -0.033 0.000 2.749 1780 T HA 0.600 4.952 4.350 0.004 0.000 0.287 1780 T C -0.108 174.562 174.700 -0.050 0.000 0.970 1780 T CA -0.298 61.776 62.100 -0.044 0.000 0.980 1780 T CB 0.644 69.501 68.868 -0.018 0.000 0.924 1780 T HN 0.136 nan 8.240 nan 0.000 0.456 1781 I N 2.832 123.362 120.570 -0.066 0.000 2.377 1781 I HA 0.444 4.616 4.170 0.004 0.000 0.293 1781 I C 0.954 177.073 176.117 0.004 0.000 0.987 1781 I CA -1.427 59.848 61.300 -0.042 0.000 1.185 1781 I CB 0.777 38.735 38.000 -0.070 0.000 1.341 1781 I HN 0.680 nan 8.210 nan 0.000 0.455 1782 A N 5.850 128.682 122.820 0.020 0.000 2.587 1782 A HA 0.021 4.344 4.320 0.004 0.000 0.235 1782 A C 1.096 178.694 177.584 0.023 0.000 1.044 1782 A CA 0.404 52.454 52.037 0.022 0.000 0.754 1782 A CB -0.355 18.659 19.000 0.024 0.000 0.968 1782 A HN 0.901 nan 8.150 nan 0.000 0.509 1783 N N -0.638 118.071 118.700 0.015 0.000 2.863 1783 N HA -0.162 4.581 4.740 0.004 0.000 0.245 1783 N C -0.455 175.065 175.510 0.017 0.000 1.001 1783 N CA 1.894 54.951 53.050 0.011 0.000 0.901 1783 N CB -1.129 37.358 38.487 0.000 0.000 1.124 1783 N HN 0.887 nan 8.380 nan 0.000 0.582 1784 Q N -0.552 119.259 119.800 0.019 0.000 2.341 1784 Q HA 0.506 4.849 4.340 0.004 0.000 0.268 1784 Q C 1.392 177.394 176.000 0.005 0.000 1.013 1784 Q CA 0.055 55.870 55.803 0.020 0.000 0.798 1784 Q CB 1.397 30.152 28.738 0.029 0.000 1.253 1784 Q HN 0.213 nan 8.270 nan 0.000 0.457 1785 G N 2.363 111.166 108.800 0.005 0.000 2.459 1785 G HA2 -0.166 3.797 3.960 0.004 0.000 0.217 1785 G HA3 -0.166 3.797 3.960 0.004 0.000 0.217 1785 G C 0.556 175.448 174.900 -0.013 0.000 1.183 1785 G CA 0.595 45.693 45.100 -0.002 0.000 0.776 1785 G HN 0.475 nan 8.290 nan 0.000 0.552 1786 T N 2.822 117.365 114.554 -0.018 0.000 2.884 1786 T HA 0.442 4.795 4.350 0.004 0.000 0.298 1786 T C -2.374 172.293 174.700 -0.056 0.000 0.998 1786 T CA -0.730 61.349 62.100 -0.035 0.000 1.124 1786 T CB 1.715 70.561 68.868 -0.036 0.000 0.931 1786 T HN 0.001 nan 8.240 nan 0.000 0.531 1787 P HA 0.330 nan 4.420 nan 0.000 0.284 1787 P C -0.810 176.390 177.300 -0.166 0.000 1.253 1787 P CA -0.843 62.196 63.100 -0.101 0.000 0.800 1787 P CB 0.417 32.066 31.700 -0.085 0.000 0.961 1788 L N 2.499 123.595 121.223 -0.210 0.000 2.410 1788 L HA 0.331 4.674 4.340 0.004 0.000 0.273 1788 L C 1.058 177.612 176.870 -0.526 0.000 1.144 1788 L CA 0.759 55.369 54.840 -0.382 0.000 0.863 1788 L CB -0.264 41.633 42.059 -0.271 0.000 1.140 1788 L HN 0.440 nan 8.230 nan 0.000 0.463 1789 T N 1.730 115.849 114.554 -0.724 0.000 2.824 1789 T HA 0.749 5.101 4.350 0.004 0.000 0.282 1789 T C -0.644 173.533 174.700 -0.872 0.000 0.993 1789 T CA -0.482 61.239 62.100 -0.632 0.000 0.967 1789 T CB 0.485 69.154 68.868 -0.331 0.000 0.960 1789 T HN 0.115 nan 8.240 nan 0.000 0.441 1790 F N 2.385 122.035 119.950 -0.501 0.000 2.577 1790 F HA 0.684 5.215 4.527 0.006 0.000 0.318 1790 F C 0.318 176.028 175.800 -0.151 0.000 1.065 1790 F CA -1.270 56.526 58.000 -0.341 0.000 0.929 1790 F CB 2.471 41.199 39.000 -0.454 0.000 1.237 1790 F HN 0.348 nan 8.300 nan 0.000 0.468 1791 M N 1.929 121.640 119.600 0.185 0.000 2.383 1791 M HA 0.472 4.955 4.480 0.004 0.000 0.325 1791 M C -1.430 175.041 176.300 0.286 0.000 1.092 1791 M CA -0.478 54.935 55.300 0.188 0.000 0.961 1791 M CB 2.313 34.972 32.600 0.099 0.000 1.672 1791 M HN 0.826 nan 8.290 nan 0.000 0.438 1792 H N 0.316 119.478 119.070 0.153 0.000 3.068 1792 H HA 0.177 4.735 4.556 0.004 0.000 0.342 1792 H C -0.122 175.263 175.328 0.095 0.000 1.284 1792 H CA -0.343 55.782 56.048 0.127 0.000 1.181 1792 H CB 1.563 31.403 29.762 0.130 0.000 1.898 1792 H HN 0.623 nan 8.280 nan 0.000 0.540 1793 Q N 1.580 121.204 119.800 -0.293 0.000 2.234 1793 Q HA -0.086 4.257 4.340 0.004 0.000 0.206 1793 Q C -0.046 176.030 176.000 0.126 0.000 0.980 1793 Q CA 1.443 57.201 55.803 -0.074 0.000 0.869 1793 Q CB 0.244 28.896 28.738 -0.143 0.000 0.912 1793 Q HN 0.688 nan 8.270 nan 0.000 0.436 1794 E N -0.836 119.620 120.200 0.427 0.000 2.651 1794 E HA 0.107 4.460 4.350 0.004 0.000 0.213 1794 E C 0.885 177.523 176.600 0.064 0.000 1.028 1794 E CA -0.385 56.189 56.400 0.290 0.000 1.183 1794 E CB -0.006 29.937 29.700 0.405 0.000 1.188 1794 E HN 0.148 nan 8.360 nan 0.000 0.444 1795 C N 1.111 120.447 119.300 0.059 0.000 2.413 1795 C HA -0.165 4.297 4.460 0.004 0.000 0.276 1795 C C 2.298 177.167 174.990 -0.201 0.000 1.248 1795 C CA 1.132 60.098 59.018 -0.087 0.000 1.742 1795 C CB -0.475 27.340 27.740 0.125 0.000 2.017 1795 C HN 0.615 nan 8.230 nan 0.000 0.481 1796 E N 1.212 121.363 120.200 -0.082 0.000 2.070 1796 E HA -0.225 4.128 4.350 0.004 0.000 0.197 1796 E C 2.329 178.854 176.600 -0.125 0.000 1.004 1796 E CA 1.590 57.942 56.400 -0.080 0.000 0.805 1796 E CB -0.355 29.331 29.700 -0.022 0.000 0.744 1796 E HN 0.698 nan 8.360 nan 0.000 0.451 1797 A N 1.043 123.801 122.820 -0.104 0.000 1.930 1797 A HA -0.145 4.178 4.320 0.004 0.000 0.217 1797 A C 2.205 179.645 177.584 -0.239 0.000 1.175 1797 A CA 1.046 53.038 52.037 -0.075 0.000 0.627 1797 A CB -0.529 18.523 19.000 0.087 0.000 0.815 1797 A HN 0.146 nan 8.150 nan 0.000 0.443 1798 I N -0.717 119.494 120.570 -0.597 0.000 2.202 1798 I HA -0.182 3.991 4.170 0.004 0.000 0.242 1798 I C 2.312 178.017 176.117 -0.687 0.000 1.091 1798 I CA 0.967 61.682 61.300 -0.976 0.000 1.368 1798 I CB -0.295 36.853 38.000 -1.419 0.000 1.058 1798 I HN 0.137 nan 8.210 nan 0.000 0.410 1799 V N 0.301 119.845 119.914 -0.615 0.000 2.407 1799 V HA -0.302 3.820 4.120 0.004 0.000 0.248 1799 V C 2.463 178.435 176.094 -0.202 0.000 1.055 1799 V CA 1.770 63.828 62.300 -0.402 0.000 1.049 1799 V CB -0.566 31.101 31.823 -0.260 0.000 0.662 1799 V HN 0.405 nan 8.190 nan 0.000 0.455 1800 Q N 0.106 119.810 119.800 -0.159 0.000 2.096 1800 Q HA -0.175 4.168 4.340 0.004 0.000 0.204 1800 Q C 2.417 178.395 176.000 -0.036 0.000 0.982 1800 Q CA 2.280 58.042 55.803 -0.068 0.000 0.850 1800 Q CB -0.355 28.351 28.738 -0.053 0.000 0.901 1800 Q HN 0.629 nan 8.270 nan 0.000 0.422 1801 S N -0.468 115.186 115.700 -0.077 0.000 2.368 1801 S HA -0.044 4.428 4.470 0.004 0.000 0.224 1801 S C 1.775 176.378 174.600 0.004 0.000 1.029 1801 S CA 1.128 59.314 58.200 -0.023 0.000 0.988 1801 S CB -0.186 63.009 63.200 -0.009 0.000 0.838 1801 S HN 0.385 nan 8.310 nan 0.000 0.462 1802 I N 0.980 121.506 120.570 -0.073 0.000 2.439 1802 I HA -0.100 4.073 4.170 0.004 0.000 0.251 1802 I C 1.951 178.074 176.117 0.010 0.000 1.139 1802 I CA 0.891 62.165 61.300 -0.042 0.000 1.438 1802 I CB -0.356 37.589 38.000 -0.092 0.000 1.085 1802 I HN 0.237 nan 8.210 nan 0.000 0.427 1803 I N 0.491 121.067 120.570 0.010 0.000 2.142 1803 I HA -0.358 3.814 4.170 0.004 0.000 0.240 1803 I C 2.712 178.873 176.117 0.073 0.000 1.078 1803 I CA 1.739 63.062 61.300 0.039 0.000 1.343 1803 I CB -0.547 37.469 38.000 0.028 0.000 1.046 1803 I HN 0.274 nan 8.210 nan 0.000 0.405 1804 H N 0.720 119.792 119.070 0.004 0.000 2.353 1804 H HA -0.230 4.327 4.556 0.002 0.000 0.298 1804 H C 2.031 177.383 175.328 0.039 0.000 1.103 1804 H CA 2.086 58.145 56.048 0.019 0.000 1.293 1804 H CB 0.056 29.823 29.762 0.008 0.000 1.372 1804 H HN 0.126 nan 8.280 nan 0.000 0.501 1805 I N 0.450 121.100 120.570 0.132 0.000 2.226 1805 I HA -0.176 3.997 4.170 0.004 0.000 0.245 1805 I C 2.701 178.867 176.117 0.082 0.000 1.100 1805 I CA 1.379 62.735 61.300 0.093 0.000 1.374 1805 I CB -0.577 37.472 38.000 0.082 0.000 1.057 1805 I HN 0.250 nan 8.210 nan 0.000 0.413 1806 R N -0.643 119.906 120.500 0.082 0.000 2.115 1806 R HA -0.111 4.231 4.340 0.004 0.000 0.226 1806 R C 2.101 178.516 176.300 0.191 0.000 1.100 1806 R CA 1.597 57.785 56.100 0.146 0.000 0.980 1806 R CB -0.144 30.218 30.300 0.103 0.000 0.875 1806 R HN 0.284 nan 8.270 nan 0.000 0.445 1807 T N 0.251 114.846 114.554 0.069 0.000 2.777 1807 T HA -0.110 4.243 4.350 0.004 0.000 0.266 1807 T C 2.257 176.946 174.700 -0.019 0.000 1.040 1807 T CA 1.825 63.935 62.100 0.016 0.000 1.141 1807 T CB -0.270 68.570 68.868 -0.046 0.000 0.868 1807 T HN 0.458 nan 8.240 nan 0.000 0.444 1808 R N 0.392 120.844 120.500 -0.080 0.000 2.091 1808 R HA -0.129 4.214 4.340 0.004 0.000 0.238 1808 R C 1.947 178.270 176.300 0.039 0.000 1.136 1808 R CA 2.104 58.160 56.100 -0.072 0.000 0.959 1808 R CB -2.007 28.229 30.300 -0.107 0.000 0.856 1808 R HN 0.731 nan 8.270 nan 0.000 0.437 1809 W N 1.406 122.678 121.300 -0.046 0.000 2.354 1809 W HA -0.134 4.525 4.660 -0.002 0.000 0.315 1809 W C 2.072 178.583 176.519 -0.013 0.000 1.206 1809 W CA 1.844 59.182 57.345 -0.012 0.000 1.290 1809 W CB -0.039 29.429 29.460 0.014 0.000 1.152 1809 W HN 0.522 nan 8.180 nan 0.000 0.489 1810 E N 0.182 120.328 120.200 -0.090 0.000 2.058 1810 E HA -0.271 4.082 4.350 0.004 0.000 0.194 1810 E C 2.225 178.636 176.600 -0.315 0.000 0.997 1810 E CA 2.028 58.230 56.400 -0.329 0.000 0.801 1810 E CB -0.716 28.963 29.700 -0.035 0.000 0.746 1810 E HN 0.342 nan 8.360 nan 0.000 0.450 1811 L N 0.661 121.777 121.223 -0.180 0.000 2.127 1811 L HA -0.159 4.184 4.340 0.004 0.000 0.211 1811 L C 2.282 179.049 176.870 -0.171 0.000 1.089 1811 L CA 1.315 56.069 54.840 -0.143 0.000 0.757 1811 L CB -0.414 41.588 42.059 -0.094 0.000 0.899 1811 L HN 0.169 nan 8.230 nan 0.000 0.434 1812 S N -2.393 113.176 115.700 -0.219 0.000 2.582 1812 S HA 0.148 4.621 4.470 0.004 0.000 0.234 1812 S C 0.682 175.118 174.600 -0.273 0.000 0.961 1812 S CA -0.627 57.458 58.200 -0.192 0.000 0.953 1812 S CB 0.161 63.285 63.200 -0.127 0.000 0.800 1812 S HN 0.168 nan 8.310 nan 0.000 0.471 1813 Q N 2.464 122.022 119.800 -0.403 0.000 2.317 1813 Q HA 0.471 4.814 4.340 0.004 0.000 0.229 1813 Q C -2.550 173.301 176.000 -0.247 0.000 0.984 1813 Q CA -1.813 53.719 55.803 -0.450 0.000 0.911 1813 Q CB 0.061 28.364 28.738 -0.725 0.000 1.217 1813 Q HN 0.248 nan 8.270 nan 0.000 0.501 1814 P HA 0.081 nan 4.420 nan 0.000 0.276 1814 P C -1.082 176.159 177.300 -0.098 0.000 1.235 1814 P CA -0.174 62.860 63.100 -0.109 0.000 0.772 1814 P CB 0.437 32.094 31.700 -0.071 0.000 0.871 1815 D N 0.000 120.354 120.400 -0.077 0.000 6.856 1815 D HA 0.000 4.643 4.640 0.004 0.000 0.175 1815 D CA 0.000 53.963 54.000 -0.061 0.000 0.868 1815 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 1815 D HN 0.000 nan 8.370 nan 0.000 0.683