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_A 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 0.000 176.676 176.600 0.126 0.000 0.988 1560 K CA 0.000 56.323 56.287 0.061 0.000 0.838 1560 K CB 0.000 32.520 32.500 0.033 0.000 1.064 1561 E N 0.807 121.061 120.200 0.091 0.000 2.265 1561 E HA 0.031 4.375 4.350 -0.010 0.000 0.196 1561 E C 2.048 178.708 176.600 0.100 0.000 0.996 1561 E CA 2.404 58.858 56.400 0.091 0.000 0.832 1561 E CB -1.086 28.648 29.700 0.056 0.000 0.756 1561 E HN 1.163 nan 8.360 nan 0.000 0.491 1562 E N -0.909 119.354 120.200 0.106 0.000 2.482 1562 E HA 0.218 4.562 4.350 -0.010 0.000 0.196 1562 E C 1.596 178.275 176.600 0.132 0.000 1.047 1562 E CA 0.734 57.189 56.400 0.092 0.000 0.869 1562 E CB -0.788 28.956 29.700 0.074 0.000 0.836 1562 E HN 0.759 nan 8.360 nan 0.000 0.520 1563 F N 0.885 120.860 119.950 0.041 0.000 2.446 1563 F HA 0.218 4.740 4.527 -0.009 0.000 0.292 1563 F C 2.584 178.421 175.800 0.062 0.000 1.096 1563 F CA 1.688 59.728 58.000 0.067 0.000 1.438 1563 F CB 0.226 39.284 39.000 0.097 0.000 1.107 1563 F HN 0.197 nan 8.300 nan 0.000 0.546 1564 K N 0.790 121.284 120.400 0.157 0.000 2.515 1564 K HA 0.274 4.588 4.320 -0.010 0.000 0.196 1564 K C 1.819 178.384 176.600 -0.058 0.000 1.038 1564 K CA 1.057 57.377 56.287 0.055 0.000 0.967 1564 K CB -1.532 31.036 32.500 0.113 0.000 0.780 1564 K HN 0.497 nan 8.250 nan 0.000 0.483 1565 A N 0.333 123.107 122.820 -0.077 0.000 1.975 1565 A HA 0.222 4.536 4.320 -0.010 0.000 0.215 1565 A C 2.285 179.785 177.584 -0.141 0.000 1.170 1565 A CA 0.807 52.798 52.037 -0.077 0.000 0.656 1565 A CB -0.056 18.922 19.000 -0.035 0.000 0.821 1565 A HN 0.405 nan 8.150 nan 0.000 0.449 1566 L N -0.382 120.686 121.223 -0.258 0.000 2.093 1566 L HA -0.154 4.180 4.340 -0.010 0.000 0.208 1566 L C 3.098 179.724 176.870 -0.406 0.000 1.085 1566 L CA 1.516 56.160 54.840 -0.327 0.000 0.755 1566 L CB -0.399 41.381 42.059 -0.465 0.000 0.904 1566 L HN 0.473 nan 8.230 nan 0.000 0.435 1567 K N -0.238 119.910 120.400 -0.419 0.000 2.362 1567 K HA -0.020 4.294 4.320 -0.010 0.000 0.200 1567 K C 1.856 178.399 176.600 -0.096 0.000 1.046 1567 K CA 1.602 57.745 56.287 -0.241 0.000 0.952 1567 K CB -1.616 30.837 32.500 -0.079 0.000 0.753 1567 K HN 0.554 nan 8.250 nan 0.000 0.466 1568 T N -0.594 113.900 114.554 -0.099 0.000 3.054 1568 T HA 0.428 4.772 4.350 -0.010 0.000 0.259 1568 T C 2.405 177.072 174.700 -0.054 0.000 1.092 1568 T CA 1.590 63.655 62.100 -0.058 0.000 1.121 1568 T CB -0.462 68.377 68.868 -0.047 0.000 0.912 1568 T HN 0.538 nan 8.240 nan 0.000 0.489 1569 L N -0.016 121.170 121.223 -0.062 0.000 2.179 1569 L HA 0.491 4.825 4.340 -0.010 0.000 0.208 1569 L C 1.913 178.783 176.870 -0.001 0.000 1.096 1569 L CA 1.313 56.135 54.840 -0.030 0.000 0.779 1569 L CB -1.428 40.621 42.059 -0.017 0.000 0.922 1569 L HN 0.432 nan 8.230 nan 0.000 0.443 1570 S N -0.994 114.714 115.700 0.014 0.000 3.572 1570 S HA -0.178 4.286 4.470 -0.010 0.000 0.394 1570 S C 1.028 175.751 174.600 0.204 0.000 0.923 1570 S CA 0.899 59.170 58.200 0.118 0.000 1.291 1570 S CB -1.691 61.517 63.200 0.014 0.000 0.914 1570 S HN 1.266 nan 8.310 nan 0.000 0.545 1571 I N -1.924 118.772 120.570 0.209 0.000 3.226 1571 I HA 0.401 4.565 4.170 -0.010 0.000 0.277 1571 I C 0.230 176.512 176.117 0.275 0.000 1.243 1571 I CA 0.778 62.170 61.300 0.153 0.000 1.459 1571 I CB 0.245 38.318 38.000 0.122 0.000 1.093 1571 I HN 0.372 nan 8.210 nan 0.000 0.453 1572 F N 2.791 122.930 119.950 0.315 0.000 2.562 1572 F HA 0.563 5.085 4.527 -0.008 0.000 0.319 1572 F C -1.303 174.754 175.800 0.427 0.000 1.154 1572 F CA -1.017 57.191 58.000 0.347 0.000 0.931 1572 F CB 1.540 40.789 39.000 0.416 0.000 1.198 1572 F HN 0.125 nan 8.300 nan 0.000 0.444 1573 Y N 3.098 123.331 120.300 -0.111 0.000 2.513 1573 Y HA 0.460 5.005 4.550 -0.008 0.000 0.340 1573 Y C -1.209 174.628 175.900 -0.105 0.000 1.055 1573 Y CA -1.347 56.739 58.100 -0.023 0.000 1.020 1573 Y CB 0.946 39.405 38.460 -0.001 0.000 1.301 1573 Y HN 0.671 nan 8.280 nan 0.000 0.453 1574 Q N 2.502 122.330 119.800 0.046 0.000 2.293 1574 Q HA 0.730 5.064 4.340 -0.010 0.000 0.251 1574 Q C -1.239 174.718 176.000 -0.072 0.000 0.930 1574 Q CA -0.284 55.360 55.803 -0.264 0.000 0.893 1574 Q CB 1.146 29.652 28.738 -0.387 0.000 1.215 1574 Q HN 1.107 nan 8.270 nan 0.000 0.425 1575 A N 3.206 125.945 122.820 -0.135 0.000 2.538 1575 A HA 0.600 4.914 4.320 -0.010 0.000 0.293 1575 A C -0.263 177.321 177.584 -0.000 0.000 1.065 1575 A CA 0.142 52.180 52.037 0.003 0.000 0.936 1575 A CB 0.385 19.452 19.000 0.113 0.000 1.481 1575 A HN 1.277 nan 8.150 nan 0.000 0.394 1576 G N 0.746 109.503 108.800 -0.072 0.000 2.710 1576 G HA2 0.416 4.370 3.960 -0.010 0.000 0.668 1576 G HA3 0.416 4.370 3.960 -0.010 0.000 0.668 1576 G C -0.461 174.382 174.900 -0.095 0.000 1.320 1576 G CA -0.230 44.839 45.100 -0.052 0.000 0.860 1576 G HN 1.702 nan 8.290 nan 0.000 0.538 1577 T N 0.462 114.984 114.554 -0.054 0.000 2.886 1577 T HA 0.740 5.084 4.350 -0.010 0.000 0.292 1577 T C 0.672 175.363 174.700 -0.016 0.000 1.012 1577 T CA 0.259 62.334 62.100 -0.041 0.000 0.982 1577 T CB 1.522 70.379 68.868 -0.019 0.000 1.018 1577 T HN 1.747 nan 8.240 nan 0.000 0.451 1578 S N 2.074 117.776 115.700 0.005 0.000 2.634 1578 S HA 0.280 4.744 4.470 -0.010 0.000 0.261 1578 S C 0.900 175.518 174.600 0.030 0.000 1.271 1578 S CA -0.623 57.592 58.200 0.024 0.000 0.985 1578 S CB 0.506 63.754 63.200 0.080 0.000 0.968 1578 S HN 0.643 nan 8.310 nan 0.000 0.568 1579 K N 0.261 120.683 120.400 0.036 0.000 2.525 1579 K HA 0.127 4.441 4.320 -0.010 0.000 0.192 1579 K C 1.068 177.694 176.600 0.044 0.000 1.029 1579 K CA 0.641 56.946 56.287 0.029 0.000 1.029 1579 K CB -0.236 32.273 32.500 0.015 0.000 0.814 1579 K HN 0.672 nan 8.250 nan 0.000 0.503 1580 A N 0.444 123.301 122.820 0.062 0.000 2.465 1580 A HA 0.325 4.640 4.320 -0.010 0.000 0.255 1580 A C 1.034 178.652 177.584 0.057 0.000 1.274 1580 A CA 0.315 52.389 52.037 0.062 0.000 0.920 1580 A CB 0.148 19.195 19.000 0.078 0.000 1.033 1580 A HN 0.292 nan 8.150 nan 0.000 0.516 1581 G N 0.345 109.175 108.800 0.051 0.000 2.225 1581 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.264 1581 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.264 1581 G C -0.496 174.443 174.900 0.065 0.000 1.060 1581 G CA 0.184 45.314 45.100 0.050 0.000 0.833 1581 G HN 0.488 nan 8.290 nan 0.000 0.498 1582 N N 0.249 118.991 118.700 0.070 0.000 2.319 1582 N HA 0.603 5.337 4.740 -0.010 0.000 0.305 1582 N C -2.870 172.673 175.510 0.054 0.000 1.103 1582 N CA -1.716 51.393 53.050 0.097 0.000 0.815 1582 N CB 2.083 40.644 38.487 0.123 0.000 1.288 1582 N HN -0.011 nan 8.380 nan 0.000 0.493 1583 P HA 0.261 nan 4.420 nan 0.000 0.271 1583 P C -0.330 176.837 177.300 -0.221 0.000 1.218 1583 P CA 0.098 63.095 63.100 -0.171 0.000 0.780 1583 P CB 0.767 32.301 31.700 -0.278 0.000 0.901 1584 I N 2.522 122.824 120.570 -0.447 0.000 2.474 1584 I HA 0.429 4.593 4.170 -0.010 0.000 0.294 1584 I C -0.394 175.295 176.117 -0.713 0.000 1.005 1584 I CA -0.636 60.444 61.300 -0.366 0.000 1.113 1584 I CB 1.071 38.935 38.000 -0.228 0.000 1.289 1584 I HN 0.173 nan 8.210 nan 0.000 0.436 1585 F N 4.376 124.153 119.950 -0.290 0.000 2.540 1585 F HA 0.496 5.018 4.527 -0.008 0.000 0.317 1585 F C -0.743 174.659 175.800 -0.663 0.000 1.104 1585 F CA -0.708 57.006 58.000 -0.477 0.000 0.913 1585 F CB 1.404 40.131 39.000 -0.455 0.000 1.170 1585 F HN 0.183 nan 8.300 nan 0.000 0.450 1586 Y N 1.758 121.621 120.300 -0.728 0.000 2.331 1586 Y HA 0.355 4.901 4.550 -0.007 0.000 0.338 1586 Y C -0.827 174.788 175.900 -0.475 0.000 0.992 1586 Y CA -1.117 56.597 58.100 -0.643 0.000 1.121 1586 Y CB 1.158 38.988 38.460 -1.049 0.000 1.184 1586 Y HN 0.504 nan 8.280 nan 0.000 0.469 1587 Y N 3.139 123.410 120.300 -0.049 0.000 2.331 1587 Y HA 0.578 5.123 4.550 -0.009 0.000 0.338 1587 Y C -0.901 175.086 175.900 0.146 0.000 0.976 1587 Y CA -1.153 57.054 58.100 0.179 0.000 1.137 1587 Y CB 0.944 39.544 38.460 0.233 0.000 1.172 1587 Y HN 0.368 nan 8.280 nan 0.000 0.478 1588 V N 8.407 128.132 119.914 -0.315 0.000 2.247 1588 V HA 0.267 4.381 4.120 -0.010 0.000 0.262 1588 V C 1.065 176.958 176.094 -0.334 0.000 1.096 1588 V CA 0.273 62.476 62.300 -0.160 0.000 0.895 1588 V CB -0.112 31.722 31.823 0.019 0.000 1.141 1588 V HN 1.089 nan 8.190 nan 0.000 0.478 1589 A N 5.692 128.403 122.820 -0.183 0.000 1.927 1589 A HA -0.225 4.089 4.320 -0.010 0.000 0.220 1589 A C 2.232 179.857 177.584 0.068 0.000 1.185 1589 A CA 2.310 54.358 52.037 0.018 0.000 0.639 1589 A CB -0.352 18.769 19.000 0.202 0.000 0.820 1589 A HN 0.889 nan 8.150 nan 0.000 0.451 1590 R N -0.891 119.641 120.500 0.053 0.000 2.280 1590 R HA 0.025 4.359 4.340 -0.010 0.000 0.207 1590 R C 1.748 178.077 176.300 0.050 0.000 1.043 1590 R CA 1.250 57.385 56.100 0.059 0.000 1.006 1590 R CB -0.288 30.069 30.300 0.095 0.000 0.885 1590 R HN 0.452 nan 8.270 nan 0.000 0.467 1591 R N -0.084 120.442 120.500 0.044 0.000 2.276 1591 R HA 0.084 4.418 4.340 -0.010 0.000 0.196 1591 R C -0.201 176.170 176.300 0.117 0.000 0.961 1591 R CA 0.074 56.204 56.100 0.049 0.000 1.024 1591 R CB 0.103 30.422 30.300 0.033 0.000 0.940 1591 R HN 0.122 nan 8.270 nan 0.000 0.480 1592 F N 2.326 122.303 119.950 0.044 0.000 2.411 1592 F HA 0.237 4.758 4.527 -0.011 0.000 0.355 1592 F C -0.467 175.409 175.800 0.126 0.000 1.117 1592 F CA -0.781 57.309 58.000 0.150 0.000 1.139 1592 F CB 0.670 39.881 39.000 0.352 0.000 1.120 1592 F HN -0.394 nan 8.300 nan 0.000 0.493 1593 K N 5.208 125.235 120.400 -0.621 0.000 2.367 1593 K HA 0.145 4.459 4.320 -0.010 0.000 0.263 1593 K C -0.089 176.009 176.600 -0.836 0.000 1.000 1593 K CA -0.526 55.437 56.287 -0.540 0.000 0.891 1593 K CB 1.239 33.580 32.500 -0.264 0.000 1.117 1593 K HN 0.763 nan 8.250 nan 0.000 0.443 1594 T N 0.220 114.364 114.554 -0.684 0.000 2.871 1594 T HA 0.224 4.568 4.350 -0.010 0.000 0.296 1594 T C 1.221 175.814 174.700 -0.178 0.000 0.998 1594 T CA 1.694 63.586 62.100 -0.346 0.000 1.162 1594 T CB -0.036 68.907 68.868 0.126 0.000 0.947 1594 T HN 0.854 nan 8.240 nan 0.000 0.536 1595 G N 3.725 112.452 108.800 -0.122 0.000 2.195 1595 G HA2 -0.232 3.722 3.960 -0.010 0.000 0.246 1595 G HA3 -0.232 3.722 3.960 -0.010 0.000 0.246 1595 G C 0.743 175.593 174.900 -0.083 0.000 0.984 1595 G CA 0.713 45.773 45.100 -0.066 0.000 0.633 1595 G HN 0.707 nan 8.290 nan 0.000 0.525 1596 Q N -0.714 119.003 119.800 -0.139 0.000 2.442 1596 Q HA 0.553 4.887 4.340 -0.010 0.000 0.228 1596 Q C 1.518 177.476 176.000 -0.070 0.000 0.902 1596 Q CA 1.119 56.860 55.803 -0.104 0.000 0.933 1596 Q CB 0.704 29.365 28.738 -0.129 0.000 1.071 1596 Q HN 1.059 nan 8.270 nan 0.000 0.562 1597 I N 0.917 121.442 120.570 -0.075 0.000 2.493 1597 I HA 0.359 4.523 4.170 -0.010 0.000 0.298 1597 I C -0.346 175.803 176.117 0.054 0.000 0.998 1597 I CA -0.947 60.367 61.300 0.025 0.000 1.137 1597 I CB 1.215 39.281 38.000 0.110 0.000 1.310 1597 I HN 0.036 nan 8.210 nan 0.000 0.445 1598 N N 3.988 122.716 118.700 0.047 0.000 2.434 1598 N HA 0.310 5.044 4.740 -0.010 0.000 0.268 1598 N C 1.442 176.950 175.510 -0.004 0.000 1.256 1598 N CA 1.129 54.185 53.050 0.010 0.000 0.914 1598 N CB 1.343 39.844 38.487 0.024 0.000 1.088 1598 N HN 0.920 nan 8.380 nan 0.000 0.478 1599 G N 3.302 111.984 108.800 -0.197 0.000 2.553 1599 G HA2 -0.354 3.600 3.960 -0.010 0.000 0.218 1599 G HA3 -0.354 3.600 3.960 -0.010 0.000 0.218 1599 G C 0.985 175.811 174.900 -0.123 0.000 1.195 1599 G CA 1.023 45.789 45.100 -0.558 0.000 0.779 1599 G HN 0.687 nan 8.290 nan 0.000 0.577 1600 D N 0.551 120.900 120.400 -0.085 0.000 2.172 1600 D HA -0.126 4.508 4.640 -0.010 0.000 0.196 1600 D C 2.850 179.196 176.300 0.077 0.000 0.999 1600 D CA 1.576 55.562 54.000 -0.023 0.000 0.856 1600 D CB -0.917 39.852 40.800 -0.051 0.000 0.934 1600 D HN 0.330 nan 8.370 nan 0.000 0.453 1601 L N 0.615 121.919 121.223 0.136 0.000 1.994 1601 L HA -0.029 4.305 4.340 -0.010 0.000 0.208 1601 L C 2.593 179.662 176.870 0.332 0.000 1.071 1601 L CA 2.041 57.067 54.840 0.310 0.000 0.745 1601 L CB -1.774 40.445 42.059 0.266 0.000 0.892 1601 L HN 0.182 nan 8.230 nan 0.000 0.431 1602 L N -0.368 121.002 121.223 0.244 0.000 2.013 1602 L HA -0.204 4.130 4.340 -0.010 0.000 0.212 1602 L C 2.439 179.468 176.870 0.265 0.000 1.073 1602 L CA 2.190 57.209 54.840 0.298 0.000 0.753 1602 L CB -0.713 41.577 42.059 0.383 0.000 0.890 1602 L HN 0.462 nan 8.230 nan 0.000 0.432 1603 I N -1.411 119.206 120.570 0.077 0.000 2.127 1603 I HA -0.359 3.805 4.170 -0.010 0.000 0.241 1603 I C 2.495 178.565 176.117 -0.078 0.000 1.075 1603 I CA 1.981 63.108 61.300 -0.288 0.000 1.334 1603 I CB -0.638 36.973 38.000 -0.649 0.000 1.040 1603 I HN 0.384 nan 8.210 nan 0.000 0.405 1604 Y N 1.261 121.541 120.300 -0.033 0.000 2.165 1604 Y HA -0.346 4.198 4.550 -0.010 0.000 0.286 1604 Y C 2.885 178.906 175.900 0.202 0.000 1.155 1604 Y CA 2.135 60.271 58.100 0.061 0.000 1.164 1604 Y CB -0.760 37.781 38.460 0.134 0.000 0.978 1604 Y HN 0.244 nan 8.280 nan 0.000 0.513 1605 H N -0.928 118.278 119.070 0.226 0.000 2.387 1605 H HA -0.116 4.434 4.556 -0.011 0.000 0.299 1605 H C 2.054 177.380 175.328 -0.002 0.000 1.090 1605 H CA 1.886 57.997 56.048 0.106 0.000 1.332 1605 H CB -0.135 29.623 29.762 -0.006 0.000 1.386 1605 H HN 0.317 nan 8.280 nan 0.000 0.516 1606 V N 1.304 121.132 119.914 -0.144 0.000 2.515 1606 V HA -0.211 3.903 4.120 -0.010 0.000 0.250 1606 V C 2.769 178.672 176.094 -0.319 0.000 1.058 1606 V CA 1.229 63.275 62.300 -0.423 0.000 1.064 1606 V CB -0.611 31.012 31.823 -0.333 0.000 0.675 1606 V HN 0.261 nan 8.190 nan 0.000 0.461 1607 L N 0.880 122.002 121.223 -0.169 0.000 2.005 1607 L HA -0.075 4.259 4.340 -0.010 0.000 0.207 1607 L C 2.364 179.029 176.870 -0.343 0.000 1.072 1607 L CA 2.513 57.269 54.840 -0.140 0.000 0.744 1607 L CB -0.784 41.203 42.059 -0.120 0.000 0.895 1607 L HN 0.270 nan 8.230 nan 0.000 0.433 1608 L N -2.422 118.563 121.223 -0.396 0.000 2.633 1608 L HA -0.019 4.315 4.340 -0.010 0.000 0.235 1608 L C 2.181 178.915 176.870 -0.228 0.000 1.163 1608 L CA 2.103 56.738 54.840 -0.342 0.000 0.859 1608 L CB -2.202 39.624 42.059 -0.388 0.000 0.973 1608 L HN 0.523 nan 8.230 nan 0.000 0.451 1609 T N -1.175 113.224 114.554 -0.258 0.000 3.010 1609 T HA 0.170 4.514 4.350 -0.010 0.000 0.252 1609 T C 1.843 176.477 174.700 -0.110 0.000 1.047 1609 T CA 0.941 62.983 62.100 -0.096 0.000 1.140 1609 T CB 0.008 68.880 68.868 0.007 0.000 0.885 1609 T HN 0.545 nan 8.240 nan 0.000 0.464 1610 L N 0.823 121.798 121.223 -0.413 0.000 2.375 1610 L HA 0.142 4.476 4.340 -0.010 0.000 0.215 1610 L C 3.107 179.441 176.870 -0.895 0.000 1.108 1610 L CA 0.522 54.936 54.840 -0.709 0.000 0.830 1610 L CB -0.600 40.914 42.059 -0.909 0.000 0.959 1610 L HN 0.215 nan 8.230 nan 0.000 0.457 1611 K N 1.274 121.136 120.400 -0.898 0.000 2.034 1611 K HA -0.189 4.125 4.320 -0.010 0.000 0.214 1611 K C -0.219 176.199 176.600 -0.304 0.000 1.051 1611 K CA 2.074 57.872 56.287 -0.814 0.000 0.931 1611 K CB -2.518 29.771 32.500 -0.352 0.000 0.715 1611 K HN 0.311 nan 8.250 nan 0.000 0.446 1612 P HA 0.046 nan 4.420 nan 0.000 0.242 1612 P C -0.107 176.891 177.300 -0.503 0.000 1.197 1612 P CA 0.650 63.552 63.100 -0.330 0.000 0.765 1612 P CB 0.018 31.456 31.700 -0.436 0.000 0.936 1613 Y N -3.366 116.924 120.300 -0.016 0.000 2.460 1613 Y HA 0.127 4.671 4.550 -0.009 0.000 0.276 1613 Y C 1.903 177.865 175.900 0.103 0.000 1.119 1613 Y CA -0.562 57.570 58.100 0.054 0.000 1.181 1613 Y CB -0.458 38.063 38.460 0.102 0.000 1.304 1613 Y HN -0.055 nan 8.280 nan 0.000 0.536 1614 Y N -1.439 118.822 120.300 -0.064 0.000 2.632 1614 Y HA 0.364 4.908 4.550 -0.009 0.000 0.301 1614 Y C 1.748 177.823 175.900 0.291 0.000 1.172 1614 Y CA 0.052 58.103 58.100 -0.081 0.000 1.328 1614 Y CB -0.328 37.946 38.460 -0.310 0.000 1.016 1614 Y HN 0.069 nan 8.280 nan 0.000 0.529 1615 A N 1.064 124.140 122.820 0.428 0.000 2.016 1615 A HA 0.068 4.382 4.320 -0.010 0.000 0.217 1615 A C 0.986 178.662 177.584 0.154 0.000 1.162 1615 A CA 0.368 52.510 52.037 0.175 0.000 0.662 1615 A CB -0.047 18.982 19.000 0.049 0.000 0.812 1615 A HN 0.388 nan 8.150 nan 0.000 0.450 1616 K N -0.315 120.229 120.400 0.240 0.000 2.185 1616 K HA 0.462 4.776 4.320 -0.010 0.000 0.240 1616 K C -2.890 173.914 176.600 0.341 0.000 0.983 1616 K CA -2.498 53.924 56.287 0.225 0.000 0.873 1616 K CB 0.688 33.304 32.500 0.193 0.000 1.118 1616 K HN -0.106 nan 8.250 nan 0.000 0.441 1617 P HA -0.056 nan 4.420 nan 0.000 0.267 1617 P C -1.440 176.073 177.300 0.354 0.000 1.200 1617 P CA 0.436 63.665 63.100 0.216 0.000 0.772 1617 P CB 0.118 31.889 31.700 0.118 0.000 0.855 1618 Y N -1.748 118.633 120.300 0.135 0.000 2.656 1618 Y HA 0.678 5.222 4.550 -0.011 0.000 0.334 1618 Y C -1.016 174.960 175.900 0.127 0.000 1.179 1618 Y CA -1.270 56.938 58.100 0.180 0.000 1.050 1618 Y CB 1.246 39.902 38.460 0.326 0.000 1.308 1618 Y HN 0.269 nan 8.280 nan 0.000 0.456 1619 E N 1.810 122.158 120.200 0.247 0.000 2.312 1619 E HA 0.615 4.959 4.350 -0.010 0.000 0.267 1619 E C -1.387 175.316 176.600 0.170 0.000 0.894 1619 E CA -1.085 55.366 56.400 0.085 0.000 0.773 1619 E CB 2.630 32.401 29.700 0.118 0.000 1.241 1619 E HN 0.458 nan 8.360 nan 0.000 0.432 1620 I N 2.023 122.607 120.570 0.022 0.000 2.474 1620 I HA 0.327 4.491 4.170 -0.010 0.000 0.294 1620 I C -0.577 175.490 176.117 -0.083 0.000 1.005 1620 I CA -0.876 60.430 61.300 0.011 0.000 1.113 1620 I CB 1.659 39.674 38.000 0.025 0.000 1.289 1620 I HN 0.282 nan 8.210 nan 0.000 0.436 1621 V N 6.253 126.016 119.914 -0.252 0.000 2.357 1621 V HA 0.298 4.412 4.120 -0.010 0.000 0.284 1621 V C 0.045 176.085 176.094 -0.090 0.000 1.018 1621 V CA -0.810 61.344 62.300 -0.244 0.000 0.841 1621 V CB 1.914 33.327 31.823 -0.684 0.000 0.991 1621 V HN 0.514 nan 8.190 nan 0.000 0.437 1622 V N 1.396 121.321 119.914 0.019 0.000 2.334 1622 V HA 0.534 4.648 4.120 -0.010 0.000 0.267 1622 V C -0.207 175.985 176.094 0.163 0.000 1.040 1622 V CA -0.474 61.895 62.300 0.115 0.000 0.866 1622 V CB 1.325 33.179 31.823 0.051 0.000 1.019 1622 V HN 0.769 nan 8.190 nan 0.000 0.468 1623 D N 4.514 125.030 120.400 0.193 0.000 2.380 1623 D HA 0.332 4.966 4.640 -0.010 0.000 0.230 1623 D C 0.557 176.983 176.300 0.210 0.000 1.154 1623 D CA -0.151 53.980 54.000 0.219 0.000 0.859 1623 D CB 1.339 42.240 40.800 0.169 0.000 1.045 1623 D HN 0.656 nan 8.370 nan 0.000 0.495 1624 L N 2.716 124.076 121.223 0.229 0.000 2.628 1624 L HA 0.124 4.458 4.340 -0.010 0.000 0.229 1624 L C 0.739 177.721 176.870 0.188 0.000 1.137 1624 L CA -0.111 54.842 54.840 0.188 0.000 0.909 1624 L CB -0.029 42.134 42.059 0.173 0.000 1.137 1624 L HN 0.289 nan 8.230 nan 0.000 0.470 1625 T N 0.828 115.517 114.554 0.225 0.000 2.765 1625 T HA -0.178 4.166 4.350 -0.010 0.000 0.275 1625 T C 0.937 175.783 174.700 0.243 0.000 1.007 1625 T CA 0.844 63.079 62.100 0.224 0.000 1.175 1625 T CB -0.406 68.606 68.868 0.240 0.000 0.993 1625 T HN 0.441 nan 8.240 nan 0.000 0.510 1626 H N 0.858 119.974 119.070 0.077 0.000 2.899 1626 H HA -0.180 4.371 4.556 -0.008 0.000 0.282 1626 H C -0.273 175.060 175.328 0.009 0.000 1.198 1626 H CA 0.873 56.951 56.048 0.051 0.000 1.140 1626 H CB -1.297 28.551 29.762 0.143 0.000 1.317 1626 H HN 0.608 nan 8.280 nan 0.000 0.375 1627 T N 0.323 114.870 114.554 -0.012 0.000 2.814 1627 T HA 0.467 4.811 4.350 -0.010 0.000 0.297 1627 T C 0.981 175.511 174.700 -0.284 0.000 0.956 1627 T CA 0.376 62.427 62.100 -0.081 0.000 1.123 1627 T CB 1.619 70.531 68.868 0.073 0.000 0.902 1627 T HN 0.541 nan 8.240 nan 0.000 0.528 1628 G N 3.027 111.458 108.800 -0.616 0.000 3.086 1628 G HA2 0.537 4.491 3.960 -0.010 0.000 0.282 1628 G HA3 0.537 4.491 3.960 -0.010 0.000 0.282 1628 G C -2.129 171.775 174.900 -1.659 0.000 1.343 1628 G CA -1.379 43.008 45.100 -1.189 0.000 0.895 1628 G HN 0.291 nan 8.290 nan 0.000 0.557 1629 P HA -0.149 nan 4.420 nan 0.000 0.217 1629 P C 2.137 179.257 177.300 -0.300 0.000 1.151 1629 P CA 2.350 65.052 63.100 -0.663 0.000 0.849 1629 P CB 0.067 31.606 31.700 -0.269 0.000 0.787 1630 S N -1.678 113.835 115.700 -0.312 0.000 2.507 1630 S HA -0.073 4.391 4.470 -0.010 0.000 0.235 1630 S C 1.241 175.764 174.600 -0.127 0.000 0.988 1630 S CA 0.998 59.097 58.200 -0.168 0.000 0.944 1630 S CB -1.322 61.780 63.200 -0.163 0.000 0.762 1630 S HN 0.262 nan 8.310 nan 0.000 0.526 1631 N N 1.017 119.635 118.700 -0.138 0.000 2.187 1631 N HA 0.159 4.893 4.740 -0.010 0.000 0.212 1631 N C 0.188 175.865 175.510 0.278 0.000 1.152 1631 N CA -0.474 52.614 53.050 0.064 0.000 0.872 1631 N CB 0.397 38.887 38.487 0.006 0.000 1.025 1631 N HN 0.515 nan 8.380 nan 0.000 0.514 1632 R N 0.713 121.359 120.500 0.243 0.000 2.679 1632 R HA 0.131 4.465 4.340 -0.010 0.000 0.269 1632 R C -0.899 175.828 176.300 0.711 0.000 1.076 1632 R CA -0.095 56.233 56.100 0.379 0.000 1.160 1632 R CB 0.293 30.946 30.300 0.587 0.000 1.054 1632 R HN -0.047 nan 8.270 nan 0.000 0.507 1633 F N 1.679 121.903 119.950 0.457 0.000 2.404 1633 F HA 0.272 4.793 4.527 -0.010 0.000 0.358 1633 F C 0.692 176.825 175.800 0.555 0.000 1.120 1633 F CA -1.084 57.262 58.000 0.576 0.000 1.144 1633 F CB 1.456 40.643 39.000 0.311 0.000 1.133 1633 F HN 0.366 nan 8.300 nan 0.000 0.495 1634 K N 1.736 122.572 120.400 0.726 0.000 2.380 1634 K HA 0.030 4.344 4.320 -0.010 0.000 0.267 1634 K C 1.212 178.060 176.600 0.413 0.000 0.990 1634 K CA -0.097 56.501 56.287 0.519 0.000 0.946 1634 K CB 0.630 33.371 32.500 0.401 0.000 0.937 1634 K HN 0.621 nan 8.250 nan 0.000 0.491 1635 T N 1.632 116.384 114.554 0.329 0.000 2.624 1635 T HA -0.198 4.146 4.350 -0.010 0.000 0.268 1635 T C 1.068 175.888 174.700 0.200 0.000 1.041 1635 T CA 1.840 64.070 62.100 0.217 0.000 1.159 1635 T CB -0.220 68.792 68.868 0.240 0.000 0.863 1635 T HN 0.577 nan 8.240 nan 0.000 0.434 1636 D N -0.023 120.506 120.400 0.215 0.000 2.178 1636 D HA -0.012 4.622 4.640 -0.010 0.000 0.202 1636 D C 1.698 178.141 176.300 0.239 0.000 0.974 1636 D CA 0.554 54.664 54.000 0.185 0.000 0.841 1636 D CB -0.337 40.554 40.800 0.152 0.000 0.953 1636 D HN 0.300 nan 8.370 nan 0.000 0.478 1637 F N 1.320 121.339 119.950 0.114 0.000 2.163 1637 F HA -0.051 4.469 4.527 -0.011 0.000 0.297 1637 F C 2.001 177.898 175.800 0.162 0.000 1.094 1637 F CA 0.342 58.383 58.000 0.068 0.000 1.290 1637 F CB -0.595 38.456 39.000 0.085 0.000 1.017 1637 F HN -0.135 nan 8.300 nan 0.000 0.483 1638 L N 0.746 122.106 121.223 0.227 0.000 1.956 1638 L HA -0.250 4.084 4.340 -0.010 0.000 0.216 1638 L C 2.749 179.777 176.870 0.263 0.000 1.073 1638 L CA 2.779 57.765 54.840 0.243 0.000 0.762 1638 L CB -1.528 40.667 42.059 0.227 0.000 0.889 1638 L HN 0.326 nan 8.230 nan 0.000 0.433 1639 S N -0.925 114.924 115.700 0.249 0.000 2.400 1639 S HA -0.321 4.144 4.470 -0.010 0.000 0.232 1639 S C 2.082 176.813 174.600 0.220 0.000 1.025 1639 S CA 1.496 59.875 58.200 0.297 0.000 0.993 1639 S CB -0.831 62.461 63.200 0.152 0.000 0.808 1639 S HN 0.584 nan 8.310 nan 0.000 0.478 1640 K N 0.015 120.452 120.400 0.063 0.000 2.281 1640 K HA -0.107 4.207 4.320 -0.010 0.000 0.203 1640 K C 1.525 177.997 176.600 -0.215 0.000 1.046 1640 K CA 1.303 57.540 56.287 -0.084 0.000 0.938 1640 K CB -0.334 32.086 32.500 -0.134 0.000 0.737 1640 K HN 0.583 nan 8.250 nan 0.000 0.458 1641 W N -0.385 120.727 121.300 -0.313 0.000 2.467 1641 W HA -0.006 4.648 4.660 -0.010 0.000 0.275 1641 W C 0.967 177.371 176.519 -0.192 0.000 1.239 1641 W CA 0.399 57.502 57.345 -0.404 0.000 1.266 1641 W CB 0.024 29.102 29.460 -0.636 0.000 1.112 1641 W HN -0.009 nan 8.180 nan 0.000 0.576 1642 F N -0.566 119.512 119.950 0.213 0.000 2.773 1642 F HA 0.072 4.594 4.527 -0.010 0.000 0.304 1642 F C 1.655 177.441 175.800 -0.024 0.000 1.129 1642 F CA 0.401 58.445 58.000 0.073 0.000 1.378 1642 F CB -0.424 38.549 39.000 -0.046 0.000 1.095 1642 F HN -0.142 nan 8.300 nan 0.000 0.565 1643 V N -6.008 114.026 119.914 0.201 0.000 3.359 1643 V HA 0.159 4.273 4.120 -0.010 0.000 0.270 1643 V C 1.276 177.414 176.094 0.074 0.000 1.583 1643 V CA 0.211 62.579 62.300 0.113 0.000 1.019 1643 V CB -0.236 31.614 31.823 0.044 0.000 0.831 1643 V HN -0.080 nan 8.190 nan 0.000 0.426 1644 V N 0.764 120.643 119.914 -0.059 0.000 2.515 1644 V HA 0.081 4.195 4.120 -0.010 0.000 0.250 1644 V C 1.262 177.177 176.094 -0.299 0.000 1.058 1644 V CA 1.553 63.676 62.300 -0.295 0.000 1.064 1644 V CB -0.595 30.848 31.823 -0.634 0.000 0.675 1644 V HN 0.446 nan 8.190 nan 0.000 0.461 1645 F N 0.086 120.041 119.950 0.009 0.000 2.370 1645 F HA 0.438 4.959 4.527 -0.010 0.000 0.324 1645 F C -1.755 173.958 175.800 -0.146 0.000 1.116 1645 F CA -2.982 54.899 58.000 -0.198 0.000 1.123 1645 F CB -0.484 38.105 39.000 -0.685 0.000 1.238 1645 F HN -0.076 nan 8.300 nan 0.000 0.536 1646 P HA 0.118 nan 4.420 nan 0.000 0.268 1646 P C 0.719 177.816 177.300 -0.337 0.000 1.205 1646 P CA 0.131 62.986 63.100 -0.409 0.000 0.771 1646 P CB 0.692 31.733 31.700 -1.097 0.000 0.858 1647 G N 2.188 110.940 108.800 -0.079 0.000 2.469 1647 G HA2 -0.294 3.660 3.960 -0.010 0.000 0.220 1647 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.220 1647 G C 1.093 176.046 174.900 0.087 0.000 1.136 1647 G CA 0.749 45.929 45.100 0.133 0.000 0.759 1647 G HN 0.634 nan 8.290 nan 0.000 0.562 1648 F N 0.805 120.783 119.950 0.046 0.000 2.325 1648 F HA 0.380 4.900 4.527 -0.010 0.000 0.299 1648 F C 2.634 178.412 175.800 -0.037 0.000 1.090 1648 F CA 0.507 58.506 58.000 -0.002 0.000 1.392 1648 F CB -0.606 38.367 39.000 -0.045 0.000 1.053 1648 F HN 0.178 nan 8.300 nan 0.000 0.521 1649 A N 0.572 123.070 122.820 -0.537 0.000 1.933 1649 A HA -0.141 4.173 4.320 -0.010 0.000 0.218 1649 A C 1.990 179.452 177.584 -0.203 0.000 1.175 1649 A CA 1.581 53.401 52.037 -0.361 0.000 0.628 1649 A CB -1.526 17.055 19.000 -0.699 0.000 0.814 1649 A HN 0.570 nan 8.150 nan 0.000 0.444 1650 Y N 0.460 120.705 120.300 -0.092 0.000 2.200 1650 Y HA -0.179 4.365 4.550 -0.010 0.000 0.290 1650 Y C 2.178 178.046 175.900 -0.053 0.000 1.137 1650 Y CA 1.268 59.335 58.100 -0.055 0.000 1.163 1650 Y CB -0.202 38.262 38.460 0.006 0.000 0.988 1650 Y HN 0.284 nan 8.280 nan 0.000 0.518 1651 D N -0.448 120.039 120.400 0.145 0.000 2.178 1651 D HA -0.127 4.507 4.640 -0.010 0.000 0.202 1651 D C 1.203 177.520 176.300 0.029 0.000 0.974 1651 D CA 0.941 54.996 54.000 0.091 0.000 0.841 1651 D CB -0.389 40.484 40.800 0.121 0.000 0.953 1651 D HN 0.302 nan 8.370 nan 0.000 0.478 1652 N N 0.137 118.855 118.700 0.030 0.000 2.461 1652 N HA -0.004 4.730 4.740 -0.010 0.000 0.188 1652 N C -0.316 175.002 175.510 -0.320 0.000 1.134 1652 N CA 0.045 53.090 53.050 -0.008 0.000 0.878 1652 N CB 0.536 39.150 38.487 0.211 0.000 0.972 1652 N HN 0.017 nan 8.380 nan 0.000 0.456 1653 V N 1.648 121.308 119.914 -0.423 0.000 2.427 1653 V HA 0.049 4.163 4.120 -0.010 0.000 0.268 1653 V C 1.341 177.266 176.094 -0.281 0.000 1.046 1653 V CA -0.042 61.928 62.300 -0.550 0.000 0.970 1653 V CB 0.940 32.512 31.823 -0.418 0.000 1.001 1653 V HN 0.240 nan 8.190 nan 0.000 0.476 1654 S N 3.027 118.581 115.700 -0.243 0.000 2.486 1654 S HA 0.507 4.971 4.470 -0.010 0.000 0.220 1654 S C 0.662 175.154 174.600 -0.180 0.000 1.011 1654 S CA 0.342 58.456 58.200 -0.142 0.000 0.921 1654 S CB 0.449 63.608 63.200 -0.069 0.000 0.785 1654 S HN 1.168 nan 8.310 nan 0.000 0.517 1655 A N 0.702 123.360 122.820 -0.271 0.000 2.513 1655 A HA 0.651 4.965 4.320 -0.010 0.000 0.296 1655 A C -1.318 175.920 177.584 -0.577 0.000 1.052 1655 A CA -0.597 51.154 52.037 -0.477 0.000 0.714 1655 A CB 1.581 20.215 19.000 -0.609 0.000 1.279 1655 A HN 0.294 nan 8.150 nan 0.000 0.397 1656 V N 3.203 122.760 119.914 -0.595 0.000 2.326 1656 V HA 0.324 4.438 4.120 -0.010 0.000 0.281 1656 V C -1.194 174.558 176.094 -0.570 0.000 1.015 1656 V CA -0.341 61.673 62.300 -0.477 0.000 0.823 1656 V CB 0.436 32.082 31.823 -0.295 0.000 1.009 1656 V HN 0.739 nan 8.190 nan 0.000 0.436 1657 Y N 5.006 125.187 120.300 -0.199 0.000 2.365 1657 Y HA 0.533 5.078 4.550 -0.008 0.000 0.340 1657 Y C 0.419 176.230 175.900 -0.149 0.000 1.016 1657 Y CA -0.423 57.564 58.100 -0.188 0.000 1.196 1657 Y CB 0.787 39.150 38.460 -0.162 0.000 1.167 1657 Y HN 0.461 nan 8.280 nan 0.000 0.509 1658 I N 4.675 125.195 120.570 -0.084 0.000 2.330 1658 I HA 0.188 4.352 4.170 -0.010 0.000 0.289 1658 I C -0.969 175.203 176.117 0.092 0.000 1.001 1658 I CA -0.769 60.456 61.300 -0.126 0.000 1.193 1658 I CB 0.830 38.475 38.000 -0.593 0.000 1.345 1658 I HN 0.549 nan 8.210 nan 0.000 0.461 1659 Y N 6.067 126.394 120.300 0.045 0.000 2.335 1659 Y HA 0.296 4.841 4.550 -0.010 0.000 0.338 1659 Y C 0.666 176.638 175.900 0.121 0.000 0.977 1659 Y CA -0.555 57.605 58.100 0.100 0.000 1.114 1659 Y CB 1.131 39.650 38.460 0.099 0.000 1.182 1659 Y HN 0.656 nan 8.280 nan 0.000 0.463 1660 N N 2.533 121.139 118.700 -0.156 0.000 2.740 1660 N HA -0.306 4.428 4.740 -0.010 0.000 0.248 1660 N C -0.590 174.986 175.510 0.111 0.000 1.062 1660 N CA 0.318 53.355 53.050 -0.021 0.000 0.704 1660 N CB -0.938 37.598 38.487 0.081 0.000 0.968 1660 N HN 0.523 nan 8.380 nan 0.000 0.547 1661 C N 1.396 120.793 119.300 0.161 0.000 2.665 1661 C HA 0.142 4.596 4.460 -0.010 0.000 0.416 1661 C C 0.832 175.920 174.990 0.164 0.000 1.305 1661 C CA 0.068 59.213 59.018 0.211 0.000 1.903 1661 C CB -0.622 27.329 27.740 0.353 0.000 2.704 1661 C HN 0.630 nan 8.230 nan 0.000 0.629 1662 N N 2.552 121.353 118.700 0.167 0.000 3.038 1662 N HA 0.298 5.032 4.740 -0.010 0.000 0.307 1662 N C 0.344 175.946 175.510 0.153 0.000 1.441 1662 N CA -0.666 52.471 53.050 0.144 0.000 0.772 1662 N CB 1.285 39.847 38.487 0.125 0.000 1.651 1662 N HN 0.490 nan 8.380 nan 0.000 0.593 1663 S N -0.478 115.314 115.700 0.152 0.000 2.368 1663 S HA -0.140 4.324 4.470 -0.010 0.000 0.225 1663 S C 1.242 175.937 174.600 0.159 0.000 1.030 1663 S CA 1.103 59.388 58.200 0.141 0.000 0.999 1663 S CB -0.569 62.723 63.200 0.154 0.000 0.844 1663 S HN 0.683 nan 8.310 nan 0.000 0.459 1664 W N 2.318 123.655 121.300 0.061 0.000 2.355 1664 W HA -0.147 4.507 4.660 -0.010 0.000 0.309 1664 W C 1.944 178.530 176.519 0.111 0.000 1.206 1664 W CA 1.074 58.461 57.345 0.069 0.000 1.284 1664 W CB -0.601 28.880 29.460 0.034 0.000 1.145 1664 W HN -0.007 nan 8.180 nan 0.000 0.502 1665 V N 1.620 121.654 119.914 0.200 0.000 2.332 1665 V HA -0.345 3.769 4.120 -0.010 0.000 0.248 1665 V C 2.539 178.609 176.094 -0.041 0.000 1.055 1665 V CA 2.381 64.676 62.300 -0.008 0.000 1.038 1665 V CB -1.184 30.752 31.823 0.188 0.000 0.651 1665 V HN 0.298 nan 8.190 nan 0.000 0.450 1666 R N 0.004 120.513 120.500 0.015 0.000 2.083 1666 R HA -0.214 4.120 4.340 -0.010 0.000 0.237 1666 R C 2.377 178.643 176.300 -0.056 0.000 1.137 1666 R CA 1.863 57.965 56.100 0.004 0.000 0.951 1666 R CB -0.279 30.027 30.300 0.011 0.000 0.851 1666 R HN 0.418 nan 8.270 nan 0.000 0.434 1667 E N -0.093 120.031 120.200 -0.127 0.000 2.077 1667 E HA -0.222 4.122 4.350 -0.010 0.000 0.193 1667 E C 1.665 178.139 176.600 -0.211 0.000 0.989 1667 E CA 1.211 57.511 56.400 -0.167 0.000 0.800 1667 E CB -0.447 29.133 29.700 -0.200 0.000 0.746 1667 E HN 0.466 nan 8.360 nan 0.000 0.452 1668 Y N 1.295 121.264 120.300 -0.552 0.000 2.207 1668 Y HA -0.229 4.316 4.550 -0.009 0.000 0.287 1668 Y C 2.404 178.257 175.900 -0.079 0.000 1.156 1668 Y CA 2.128 59.967 58.100 -0.436 0.000 1.182 1668 Y CB -0.377 37.585 38.460 -0.830 0.000 0.979 1668 Y HN -0.028 nan 8.280 nan 0.000 0.521 1669 T N 0.398 114.975 114.554 0.038 0.000 2.788 1669 T HA -0.177 4.167 4.350 -0.010 0.000 0.268 1669 T C 1.692 176.372 174.700 -0.032 0.000 1.044 1669 T CA 1.989 64.115 62.100 0.043 0.000 1.139 1669 T CB -0.118 68.798 68.868 0.080 0.000 0.867 1669 T HN 0.367 nan 8.240 nan 0.000 0.454 1670 K N -0.333 120.037 120.400 -0.050 0.000 2.116 1670 K HA 0.006 4.320 4.320 -0.010 0.000 0.203 1670 K C 2.037 178.591 176.600 -0.077 0.000 1.052 1670 K CA 0.783 57.038 56.287 -0.054 0.000 0.952 1670 K CB -0.228 32.248 32.500 -0.039 0.000 0.729 1670 K HN 0.303 nan 8.250 nan 0.000 0.446 1671 Y N 1.358 121.498 120.300 -0.267 0.000 2.181 1671 Y HA -0.185 4.359 4.550 -0.010 0.000 0.288 1671 Y C 1.407 177.020 175.900 -0.478 0.000 1.146 1671 Y CA 1.526 59.397 58.100 -0.382 0.000 1.164 1671 Y CB 0.104 38.270 38.460 -0.490 0.000 0.982 1671 Y HN 0.138 nan 8.280 nan 0.000 0.515 1672 H N 0.090 118.973 119.070 -0.312 0.000 2.550 1672 H HA 0.223 4.773 4.556 -0.010 0.000 0.304 1672 H C 1.982 177.179 175.328 -0.219 0.000 1.086 1672 H CA 0.681 56.524 56.048 -0.342 0.000 1.089 1672 H CB -0.389 29.131 29.762 -0.404 0.000 1.528 1672 H HN 0.642 nan 8.280 nan 0.000 0.539 1673 E N 1.682 121.811 120.200 -0.119 0.000 2.114 1673 E HA -0.301 4.043 4.350 -0.010 0.000 0.199 1673 E C 2.171 178.719 176.600 -0.086 0.000 1.008 1673 E CA 1.761 58.110 56.400 -0.085 0.000 0.810 1673 E CB -0.473 29.173 29.700 -0.090 0.000 0.739 1673 E HN 0.546 nan 8.360 nan 0.000 0.456 1674 R N -0.330 120.109 120.500 -0.102 0.000 2.091 1674 R HA 0.008 4.342 4.340 -0.010 0.000 0.238 1674 R C 2.386 178.618 176.300 -0.113 0.000 1.136 1674 R CA 1.722 57.762 56.100 -0.100 0.000 0.959 1674 R CB -0.396 29.845 30.300 -0.098 0.000 0.856 1674 R HN 0.462 nan 8.270 nan 0.000 0.437 1675 L N 0.396 121.559 121.223 -0.100 0.000 2.492 1675 L HA 0.060 4.394 4.340 -0.010 0.000 0.223 1675 L C 1.331 178.035 176.870 -0.277 0.000 1.132 1675 L CA 0.290 55.033 54.840 -0.163 0.000 0.850 1675 L CB 0.191 42.214 42.059 -0.060 0.000 0.966 1675 L HN 0.268 nan 8.230 nan 0.000 0.454 1676 L N -1.735 119.397 121.223 -0.152 0.000 2.728 1676 L HA 0.068 4.402 4.340 -0.010 0.000 0.238 1676 L C 2.218 179.021 176.870 -0.111 0.000 1.143 1676 L CA -0.032 54.742 54.840 -0.110 0.000 0.937 1676 L CB -0.041 42.030 42.059 0.021 0.000 1.225 1676 L HN 0.078 nan 8.230 nan 0.000 0.507 1677 T N 0.398 114.869 114.554 -0.138 0.000 2.737 1677 T HA -0.196 4.148 4.350 -0.010 0.000 0.269 1677 T C 1.864 176.504 174.700 -0.099 0.000 1.040 1677 T CA 2.065 64.102 62.100 -0.105 0.000 1.142 1677 T CB -0.112 68.691 68.868 -0.110 0.000 0.861 1677 T HN 0.525 nan 8.240 nan 0.000 0.456 1678 G N 0.459 109.172 108.800 -0.145 0.000 2.471 1678 G HA2 0.008 3.962 3.960 -0.010 0.000 0.219 1678 G HA3 0.008 3.962 3.960 -0.010 0.000 0.219 1678 G C 1.499 176.369 174.900 -0.050 0.000 1.125 1678 G CA 0.437 45.471 45.100 -0.110 0.000 0.775 1678 G HN 0.555 nan 8.290 nan 0.000 0.548 1679 L N -0.415 120.791 121.223 -0.029 0.000 2.341 1679 L HA 0.161 4.495 4.340 -0.010 0.000 0.214 1679 L C 1.420 178.310 176.870 0.033 0.000 1.115 1679 L CA -0.023 54.835 54.840 0.030 0.000 0.820 1679 L CB -0.181 41.926 42.059 0.079 0.000 0.944 1679 L HN 0.086 nan 8.230 nan 0.000 0.452 1680 K N 1.018 121.424 120.400 0.010 0.000 2.472 1680 K HA 0.074 4.388 4.320 -0.010 0.000 0.280 1680 K C 1.126 177.734 176.600 0.013 0.000 1.028 1680 K CA 0.898 57.192 56.287 0.012 0.000 1.045 1680 K CB 0.289 32.781 32.500 -0.012 0.000 0.902 1680 K HN 0.221 nan 8.250 nan 0.000 0.478 1681 G N 2.613 111.428 108.800 0.025 0.000 2.233 1681 G HA2 -0.336 3.618 3.960 -0.010 0.000 0.270 1681 G HA3 -0.336 3.618 3.960 -0.010 0.000 0.270 1681 G C 0.086 175.000 174.900 0.023 0.000 1.011 1681 G CA 0.716 45.828 45.100 0.021 0.000 0.762 1681 G HN 0.727 nan 8.290 nan 0.000 0.511 1682 S N -0.488 115.231 115.700 0.031 0.000 2.549 1682 S HA 0.557 5.021 4.470 -0.010 0.000 0.279 1682 S C 1.700 176.311 174.600 0.018 0.000 1.321 1682 S CA 1.062 59.273 58.200 0.017 0.000 1.054 1682 S CB 1.019 64.227 63.200 0.013 0.000 0.899 1682 S HN 1.350 nan 8.310 nan 0.000 0.497 1683 K N 4.160 124.562 120.400 0.003 0.000 2.432 1683 K HA 0.139 4.453 4.320 -0.010 0.000 0.196 1683 K C 1.895 178.476 176.600 -0.031 0.000 1.038 1683 K CA 1.058 57.345 56.287 0.000 0.000 0.986 1683 K CB -0.402 32.099 32.500 0.002 0.000 0.782 1683 K HN 0.832 nan 8.250 nan 0.000 0.485 1684 R N -0.162 120.304 120.500 -0.057 0.000 2.240 1684 R HA 0.240 4.574 4.340 -0.010 0.000 0.203 1684 R C 0.226 176.415 176.300 -0.185 0.000 1.011 1684 R CA 0.014 56.041 56.100 -0.122 0.000 1.007 1684 R CB -0.007 30.223 30.300 -0.117 0.000 0.911 1684 R HN 0.284 nan 8.270 nan 0.000 0.468 1685 L N 1.969 123.118 121.223 -0.123 0.000 2.295 1685 L HA 0.218 4.552 4.340 -0.010 0.000 0.288 1685 L C -0.505 176.286 176.870 -0.131 0.000 1.079 1685 L CA -0.330 54.401 54.840 -0.181 0.000 0.830 1685 L CB 1.186 43.181 42.059 -0.106 0.000 1.200 1685 L HN -0.121 nan 8.230 nan 0.000 0.438 1686 V N 4.621 124.391 119.914 -0.241 0.000 2.294 1686 V HA 0.253 4.367 4.120 -0.010 0.000 0.272 1686 V C 0.049 176.115 176.094 -0.047 0.000 1.027 1686 V CA -0.424 61.824 62.300 -0.087 0.000 0.823 1686 V CB 0.764 32.492 31.823 -0.159 0.000 1.030 1686 V HN 0.363 nan 8.190 nan 0.000 0.457 1687 F N 5.026 125.001 119.950 0.041 0.000 2.506 1687 F HA 0.299 4.820 4.527 -0.010 0.000 0.371 1687 F C 0.702 176.569 175.800 0.112 0.000 1.078 1687 F CA -0.355 57.690 58.000 0.073 0.000 1.195 1687 F CB 0.482 39.517 39.000 0.057 0.000 1.099 1687 F HN 0.242 nan 8.300 nan 0.000 0.548 1688 I N 4.829 125.544 120.570 0.242 0.000 2.347 1688 I HA 0.013 4.177 4.170 -0.010 0.000 0.294 1688 I C 0.953 177.158 176.117 0.146 0.000 1.090 1688 I CA -0.124 61.298 61.300 0.205 0.000 1.314 1688 I CB 0.396 38.533 38.000 0.228 0.000 1.423 1688 I HN 0.589 nan 8.210 nan 0.000 0.503 1689 D N 5.135 125.653 120.400 0.197 0.000 2.149 1689 D HA -0.132 4.502 4.640 -0.010 0.000 0.194 1689 D C 0.715 177.004 176.300 -0.020 0.000 1.001 1689 D CA 1.430 55.542 54.000 0.187 0.000 0.849 1689 D CB 0.227 41.142 40.800 0.192 0.000 0.939 1689 D HN 0.732 nan 8.370 nan 0.000 0.449 1690 C N -5.001 114.282 119.300 -0.029 0.000 3.306 1690 C HA 0.393 4.847 4.460 -0.010 0.000 0.335 1690 C C -2.186 172.815 174.990 0.018 0.000 1.382 1690 C CA -1.502 57.471 59.018 -0.076 0.000 1.254 1690 C CB 1.224 28.908 27.740 -0.094 0.000 1.555 1690 C HN -0.093 nan 8.230 nan 0.000 0.463 1691 P HA 0.096 nan 4.420 nan 0.000 0.226 1691 P C 1.427 178.825 177.300 0.163 0.000 1.146 1691 P CA 2.127 65.375 63.100 0.247 0.000 0.773 1691 P CB -0.103 31.733 31.700 0.226 0.000 0.772 1692 G N 0.034 108.887 108.800 0.088 0.000 2.494 1692 G HA2 -0.131 3.823 3.960 -0.010 0.000 0.216 1692 G HA3 -0.131 3.823 3.960 -0.010 0.000 0.216 1692 G C 1.361 176.299 174.900 0.063 0.000 1.140 1692 G CA 0.198 45.333 45.100 0.058 0.000 0.801 1692 G HN 0.190 nan 8.290 nan 0.000 0.536 1693 K N 0.185 120.639 120.400 0.090 0.000 2.486 1693 K HA 0.151 4.465 4.320 -0.010 0.000 0.194 1693 K C 1.873 178.570 176.600 0.162 0.000 1.033 1693 K CA -0.097 56.255 56.287 0.109 0.000 1.004 1693 K CB 0.011 32.597 32.500 0.145 0.000 0.798 1693 K HN 0.302 nan 8.250 nan 0.000 0.495 1694 L N 1.123 122.437 121.223 0.152 0.000 2.465 1694 L HA 0.017 4.351 4.340 -0.010 0.000 0.224 1694 L C 1.882 178.771 176.870 0.031 0.000 1.145 1694 L CA 0.965 55.873 54.840 0.113 0.000 0.834 1694 L CB -0.416 41.698 42.059 0.092 0.000 0.944 1694 L HN 0.105 nan 8.230 nan 0.000 0.451 1695 A N -1.282 121.546 122.820 0.013 0.000 2.072 1695 A HA -0.052 4.262 4.320 -0.010 0.000 0.216 1695 A C 1.964 179.492 177.584 -0.095 0.000 1.156 1695 A CA 0.645 52.662 52.037 -0.034 0.000 0.701 1695 A CB -0.379 18.609 19.000 -0.020 0.000 0.816 1695 A HN 0.536 nan 8.150 nan 0.000 0.458 1696 E N -0.994 119.103 120.200 -0.171 0.000 2.515 1696 E HA -0.140 4.204 4.350 -0.010 0.000 0.201 1696 E C 0.554 176.771 176.600 -0.638 0.000 1.071 1696 E CA 1.008 57.174 56.400 -0.390 0.000 0.880 1696 E CB -0.111 29.306 29.700 -0.471 0.000 0.828 1696 E HN 0.909 nan 8.360 nan 0.000 0.540 1697 H N -1.750 117.273 119.070 -0.079 0.000 3.734 1697 H HA 0.325 4.875 4.556 -0.011 0.000 0.253 1697 H C -0.056 175.173 175.328 -0.165 0.000 1.072 1697 H CA -0.125 55.854 56.048 -0.116 0.000 1.147 1697 H CB 1.257 30.854 29.762 -0.274 0.000 1.495 1697 H HN -0.101 nan 8.280 nan 0.000 0.588 1698 I N 1.690 122.215 120.570 -0.075 0.000 2.571 1698 I HA 0.204 4.368 4.170 -0.010 0.000 0.289 1698 I C -0.861 175.228 176.117 -0.047 0.000 1.115 1698 I CA -1.093 60.162 61.300 -0.075 0.000 1.045 1698 I CB 2.568 40.493 38.000 -0.124 0.000 1.238 1698 I HN 0.001 nan 8.210 nan 0.000 0.424 1699 E N 2.563 122.744 120.200 -0.031 0.000 2.534 1699 E HA 0.011 4.355 4.350 -0.010 0.000 0.264 1699 E C 1.415 178.003 176.600 -0.021 0.000 0.981 1699 E CA 0.908 57.294 56.400 -0.023 0.000 0.948 1699 E CB 0.218 29.909 29.700 -0.016 0.000 0.934 1699 E HN 0.694 nan 8.360 nan 0.000 0.459 1700 H N 1.992 121.051 119.070 -0.017 0.000 2.265 1700 H HA -0.154 4.396 4.556 -0.010 0.000 0.295 1700 H C 2.058 177.377 175.328 -0.014 0.000 1.084 1700 H CA 2.361 58.401 56.048 -0.013 0.000 1.261 1700 H CB -1.214 28.541 29.762 -0.011 0.000 1.360 1700 H HN 0.717 nan 8.280 nan 0.000 0.487 1701 E N 0.249 120.440 120.200 -0.015 0.000 2.463 1701 E HA -0.109 4.235 4.350 -0.010 0.000 0.201 1701 E C 1.899 178.489 176.600 -0.017 0.000 1.045 1701 E CA 1.381 57.772 56.400 -0.017 0.000 0.872 1701 E CB -0.343 29.348 29.700 -0.015 0.000 0.797 1701 E HN 0.780 nan 8.360 nan 0.000 0.538 1702 Q N -0.568 119.224 119.800 -0.013 0.000 2.391 1702 Q HA 0.074 4.408 4.340 -0.010 0.000 0.211 1702 Q C 1.216 177.222 176.000 0.010 0.000 0.908 1702 Q CA 0.133 55.931 55.803 -0.008 0.000 0.920 1702 Q CB 0.534 29.265 28.738 -0.011 0.000 1.056 1702 Q HN 0.565 nan 8.270 nan 0.000 0.523 1703 Q N 1.175 120.979 119.800 0.006 0.000 2.289 1703 Q HA -0.021 4.313 4.340 -0.010 0.000 0.273 1703 Q C -0.660 175.334 176.000 -0.010 0.000 1.029 1703 Q CA 0.718 56.539 55.803 0.031 0.000 0.896 1703 Q CB 0.474 29.212 28.738 -0.001 0.000 1.182 1703 Q HN -0.054 nan 8.270 nan 0.000 0.385 1704 K N 5.469 125.851 120.400 -0.030 0.000 3.084 1704 K HA 0.302 4.616 4.320 -0.010 0.000 0.210 1704 K C -0.091 176.165 176.600 -0.573 0.000 1.137 1704 K CA -0.317 55.795 56.287 -0.292 0.000 1.010 1704 K CB 0.183 32.504 32.500 -0.298 0.000 0.806 1704 K HN 0.614 nan 8.250 nan 0.000 0.460 1705 L N 2.046 123.092 121.223 -0.296 0.000 2.483 1705 L HA 0.061 4.395 4.340 -0.010 0.000 0.275 1705 L C -1.841 174.930 176.870 -0.166 0.000 1.220 1705 L CA -1.383 53.323 54.840 -0.223 0.000 0.833 1705 L CB -0.230 41.701 42.059 -0.214 0.000 1.102 1705 L HN -0.061 nan 8.230 nan 0.000 0.490 1706 P HA -0.055 nan 4.420 nan 0.000 0.265 1706 P C 0.020 177.279 177.300 -0.069 0.000 1.187 1706 P CA 0.110 63.166 63.100 -0.074 0.000 0.766 1706 P CB 0.725 32.420 31.700 -0.007 0.000 0.820 1707 A N 3.797 126.569 122.820 -0.081 0.000 1.978 1707 A HA -0.195 4.119 4.320 -0.010 0.000 0.220 1707 A C 2.111 179.683 177.584 -0.019 0.000 1.170 1707 A CA 2.133 54.137 52.037 -0.055 0.000 0.636 1707 A CB -1.526 17.437 19.000 -0.061 0.000 0.810 1707 A HN 0.566 nan 8.150 nan 0.000 0.448 1708 A N -1.231 121.584 122.820 -0.009 0.000 2.019 1708 A HA -0.048 4.266 4.320 -0.010 0.000 0.219 1708 A C 2.249 179.870 177.584 0.063 0.000 1.164 1708 A CA 2.154 54.209 52.037 0.029 0.000 0.644 1708 A CB -0.992 18.021 19.000 0.022 0.000 0.805 1708 A HN 0.434 nan 8.150 nan 0.000 0.449 1709 T N 0.352 114.937 114.554 0.051 0.000 2.812 1709 T HA -0.005 4.339 4.350 -0.010 0.000 0.264 1709 T C 1.745 176.488 174.700 0.071 0.000 1.042 1709 T CA 1.253 63.402 62.100 0.082 0.000 1.140 1709 T CB -0.304 68.602 68.868 0.064 0.000 0.870 1709 T HN 0.384 nan 8.240 nan 0.000 0.445 1710 L N 0.873 122.112 121.223 0.027 0.000 2.201 1710 L HA 0.002 4.336 4.340 -0.010 0.000 0.212 1710 L C 2.987 179.873 176.870 0.027 0.000 1.105 1710 L CA 0.835 55.689 54.840 0.024 0.000 0.775 1710 L CB -0.684 41.370 42.059 -0.009 0.000 0.913 1710 L HN 0.238 nan 8.230 nan 0.000 0.440 1711 A N 0.299 123.134 122.820 0.026 0.000 1.972 1711 A HA -0.128 4.186 4.320 -0.010 0.000 0.219 1711 A C 2.180 179.775 177.584 0.018 0.000 1.169 1711 A CA 1.156 53.206 52.037 0.023 0.000 0.635 1711 A CB -0.555 18.464 19.000 0.033 0.000 0.810 1711 A HN 0.397 nan 8.150 nan 0.000 0.446 1712 L N -0.872 120.364 121.223 0.022 0.000 2.456 1712 L HA -0.096 4.238 4.340 -0.010 0.000 0.224 1712 L C 1.816 178.683 176.870 -0.005 0.000 1.148 1712 L CA 0.868 55.700 54.840 -0.013 0.000 0.825 1712 L CB -0.295 41.751 42.059 -0.021 0.000 0.937 1712 L HN 0.446 nan 8.230 nan 0.000 0.450 1713 E N -0.122 120.089 120.200 0.019 0.000 2.474 1713 E HA -0.002 4.342 4.350 -0.010 0.000 0.195 1713 E C 0.192 176.794 176.600 0.004 0.000 1.039 1713 E CA -0.109 56.302 56.400 0.020 0.000 0.881 1713 E CB 0.385 30.115 29.700 0.050 0.000 0.970 1713 E HN 0.516 nan 8.360 nan 0.000 0.486 1714 E N 0.621 120.820 120.200 -0.002 0.000 2.207 1714 E HA 0.206 4.550 4.350 -0.010 0.000 0.270 1714 E C -0.763 175.830 176.600 -0.011 0.000 0.927 1714 E CA -0.819 55.578 56.400 -0.005 0.000 0.799 1714 E CB 0.964 30.664 29.700 -0.000 0.000 1.172 1714 E HN -0.223 nan 8.360 nan 0.000 0.404 1715 D N 0.855 121.247 120.400 -0.014 0.000 2.735 1715 D HA -0.145 4.489 4.640 -0.010 0.000 0.235 1715 D C -1.193 175.092 176.300 -0.026 0.000 1.175 1715 D CA 0.633 54.623 54.000 -0.017 0.000 0.683 1715 D CB -0.804 39.993 40.800 -0.006 0.000 1.008 1715 D HN 0.264 nan 8.370 nan 0.000 0.416 1716 L N 0.382 121.580 121.223 -0.042 0.000 2.312 1716 L HA 0.328 4.662 4.340 -0.010 0.000 0.281 1716 L C 0.821 177.632 176.870 -0.097 0.000 1.070 1716 L CA -0.357 54.447 54.840 -0.060 0.000 0.805 1716 L CB 1.322 43.342 42.059 -0.066 0.000 1.174 1716 L HN 0.027 nan 8.230 nan 0.000 0.434 1717 K N 2.821 123.153 120.400 -0.113 0.000 2.262 1717 K HA 0.529 4.844 4.320 -0.010 0.000 0.282 1717 K C -1.331 175.067 176.600 -0.337 0.000 1.066 1717 K CA -0.420 55.732 56.287 -0.224 0.000 0.901 1717 K CB 0.806 33.200 32.500 -0.177 0.000 1.089 1717 K HN 0.394 nan 8.250 nan 0.000 0.476 1718 V N 6.090 125.727 119.914 -0.461 0.000 2.417 1718 V HA 0.389 4.503 4.120 -0.010 0.000 0.291 1718 V C -0.847 174.827 176.094 -0.700 0.000 1.024 1718 V CA -0.697 61.314 62.300 -0.481 0.000 0.861 1718 V CB 0.828 32.394 31.823 -0.429 0.000 0.985 1718 V HN 0.611 nan 8.190 nan 0.000 0.436 1719 F N 3.568 123.331 119.950 -0.312 0.000 2.375 1719 F HA 0.518 5.039 4.527 -0.009 0.000 0.361 1719 F C 0.597 176.271 175.800 -0.210 0.000 1.117 1719 F CA -0.443 57.393 58.000 -0.273 0.000 1.037 1719 F CB 0.720 39.463 39.000 -0.427 0.000 1.192 1719 F HN 0.529 nan 8.300 nan 0.000 0.452 1720 H N 2.114 121.316 119.070 0.220 0.000 2.505 1720 H HA 0.295 4.845 4.556 -0.010 0.000 0.355 1720 H C 0.387 175.905 175.328 0.317 0.000 1.179 1720 H CA -0.330 55.840 56.048 0.204 0.000 1.343 1720 H CB 0.551 30.386 29.762 0.122 0.000 1.501 1720 H HN 0.508 nan 8.280 nan 0.000 0.569 1721 N N -0.910 118.003 118.700 0.355 0.000 2.747 1721 N HA -0.186 4.548 4.740 -0.010 0.000 0.249 1721 N C -0.531 175.148 175.510 0.281 0.000 1.107 1721 N CA 0.648 53.850 53.050 0.252 0.000 0.707 1721 N CB -1.197 37.391 38.487 0.169 0.000 1.054 1721 N HN 0.671 nan 8.380 nan 0.000 0.555 1722 A N -0.148 122.903 122.820 0.385 0.000 2.296 1722 A HA 0.604 4.918 4.320 -0.010 0.000 0.264 1722 A C 0.302 178.046 177.584 0.266 0.000 1.097 1722 A CA -0.102 52.182 52.037 0.411 0.000 0.811 1722 A CB 0.608 19.807 19.000 0.332 0.000 1.072 1722 A HN 0.213 nan 8.150 nan 0.000 0.495 1723 L N 0.532 121.908 121.223 0.254 0.000 2.372 1723 L HA 0.388 4.722 4.340 -0.010 0.000 0.274 1723 L C 0.033 177.012 176.870 0.182 0.000 0.988 1723 L CA -0.209 54.737 54.840 0.177 0.000 0.833 1723 L CB 1.485 43.602 42.059 0.097 0.000 1.236 1723 L HN 0.735 nan 8.230 nan 0.000 0.410 1724 K N 4.450 124.942 120.400 0.152 0.000 2.316 1724 K HA 0.334 4.648 4.320 -0.010 0.000 0.289 1724 K C -1.032 175.486 176.600 -0.136 0.000 1.070 1724 K CA -0.650 55.605 56.287 -0.054 0.000 0.928 1724 K CB 0.492 33.012 32.500 0.035 0.000 1.039 1724 K HN 0.425 nan 8.250 nan 0.000 0.480 1725 L N 3.843 124.920 121.223 -0.243 0.000 2.290 1725 L HA 0.426 4.760 4.340 -0.010 0.000 0.284 1725 L C 0.163 176.940 176.870 -0.155 0.000 1.078 1725 L CA 0.434 55.176 54.840 -0.164 0.000 0.815 1725 L CB 0.789 42.754 42.059 -0.156 0.000 1.162 1725 L HN 0.862 nan 8.230 nan 0.000 0.435 1726 A N 1.714 124.480 122.820 -0.089 0.000 2.524 1726 A HA 0.290 4.604 4.320 -0.010 0.000 0.303 1726 A C 1.026 178.609 177.584 -0.000 0.000 1.195 1726 A CA -0.249 51.761 52.037 -0.044 0.000 0.651 1726 A CB 0.147 19.128 19.000 -0.032 0.000 1.323 1726 A HN 0.765 nan 8.150 nan 0.000 0.479 1727 H N -0.347 118.699 119.070 -0.042 0.000 2.325 1727 H HA -0.129 4.421 4.556 -0.010 0.000 0.293 1727 H C 0.681 175.993 175.328 -0.026 0.000 1.106 1727 H CA 2.325 58.354 56.048 -0.031 0.000 1.247 1727 H CB 0.004 29.752 29.762 -0.025 0.000 1.359 1727 H HN 0.858 nan 8.280 nan 0.000 0.488 1728 K N 1.988 122.276 120.400 -0.188 0.000 2.307 1728 K HA 0.238 4.552 4.320 -0.010 0.000 0.263 1728 K C -1.072 175.475 176.600 -0.089 0.000 0.973 1728 K CA -0.423 55.741 56.287 -0.205 0.000 0.846 1728 K CB 0.913 33.315 32.500 -0.163 0.000 1.100 1728 K HN 0.263 nan 8.250 nan 0.000 0.438 1729 D N 1.648 121.999 120.400 -0.082 0.000 2.424 1729 D HA 0.249 4.883 4.640 -0.010 0.000 0.244 1729 D C -0.187 176.104 176.300 -0.015 0.000 1.134 1729 D CA 0.512 54.486 54.000 -0.044 0.000 0.881 1729 D CB 1.385 42.164 40.800 -0.036 0.000 1.191 1729 D HN 0.456 nan 8.370 nan 0.000 0.445 1730 T N 0.922 115.484 114.554 0.013 0.000 2.841 1730 T HA 0.554 4.898 4.350 -0.010 0.000 0.283 1730 T C 0.189 174.939 174.700 0.083 0.000 1.000 1730 T CA -0.792 61.333 62.100 0.042 0.000 0.977 1730 T CB 1.315 70.212 68.868 0.049 0.000 0.979 1730 T HN 0.414 nan 8.240 nan 0.000 0.446 1731 K N 1.917 122.370 120.400 0.087 0.000 2.349 1731 K HA 0.658 4.972 4.320 -0.010 0.000 0.288 1731 K C 0.076 176.768 176.600 0.152 0.000 1.058 1731 K CA -0.546 55.812 56.287 0.118 0.000 0.953 1731 K CB -0.113 32.448 32.500 0.102 0.000 0.997 1731 K HN 0.799 nan 8.250 nan 0.000 0.477 1732 V N -1.597 118.426 119.914 0.183 0.000 3.130 1732 V HA 0.844 4.958 4.120 -0.010 0.000 0.310 1732 V C -0.269 175.925 176.094 0.168 0.000 1.158 1732 V CA -0.817 61.595 62.300 0.187 0.000 1.029 1732 V CB 2.281 34.239 31.823 0.225 0.000 1.057 1732 V HN 0.651 nan 8.190 nan 0.000 0.436 1733 S N 2.039 117.812 115.700 0.123 0.000 2.475 1733 S HA 0.747 5.211 4.470 -0.010 0.000 0.298 1733 S C -0.421 174.178 174.600 -0.001 0.000 1.119 1733 S CA -0.419 57.812 58.200 0.053 0.000 1.085 1733 S CB 0.997 64.201 63.200 0.007 0.000 1.028 1733 S HN 0.658 nan 8.310 nan 0.000 0.489 1734 I N 3.497 124.048 120.570 -0.032 0.000 2.355 1734 I HA 0.341 4.505 4.170 -0.010 0.000 0.288 1734 I C -0.269 175.852 176.117 0.006 0.000 0.999 1734 I CA -0.461 60.804 61.300 -0.059 0.000 1.163 1734 I CB 1.081 38.989 38.000 -0.154 0.000 1.316 1734 I HN 0.338 nan 8.210 nan 0.000 0.454 1735 K N 5.994 126.381 120.400 -0.021 0.000 2.274 1735 K HA 0.632 4.946 4.320 -0.010 0.000 0.262 1735 K C -1.098 175.498 176.600 -0.007 0.000 0.961 1735 K CA -0.784 55.481 56.287 -0.037 0.000 0.833 1735 K CB 2.843 35.300 32.500 -0.071 0.000 1.102 1735 K HN 0.251 nan 8.250 nan 0.000 0.436 1736 V N 2.464 122.385 119.914 0.012 0.000 2.334 1736 V HA 0.421 4.535 4.120 -0.010 0.000 0.281 1736 V C 0.427 176.518 176.094 -0.005 0.000 1.016 1736 V CA -0.661 61.652 62.300 0.022 0.000 0.832 1736 V CB 1.264 33.139 31.823 0.086 0.000 0.999 1736 V HN 0.967 nan 8.190 nan 0.000 0.439 1737 G N 2.392 111.178 108.800 -0.024 0.000 2.601 1737 G HA2 0.467 4.421 3.960 -0.010 0.000 0.317 1737 G HA3 0.467 4.421 3.960 -0.010 0.000 0.317 1737 G C 0.962 175.854 174.900 -0.013 0.000 1.246 1737 G CA 0.211 45.296 45.100 -0.026 0.000 1.012 1737 G HN 0.741 nan 8.290 nan 0.000 0.494 1738 S N -1.737 113.962 115.700 -0.002 0.000 2.447 1738 S HA -0.132 4.332 4.470 -0.010 0.000 0.233 1738 S C 1.742 176.345 174.600 0.004 0.000 1.006 1738 S CA 1.961 60.164 58.200 0.006 0.000 0.957 1738 S CB -0.306 62.906 63.200 0.019 0.000 0.773 1738 S HN 0.982 nan 8.310 nan 0.000 0.507 1739 T N -2.622 111.931 114.554 -0.003 0.000 3.043 1739 T HA 0.746 5.090 4.350 -0.010 0.000 0.272 1739 T C 0.132 174.789 174.700 -0.071 0.000 0.990 1739 T CA 0.157 62.275 62.100 0.030 0.000 0.897 1739 T CB 0.538 69.471 68.868 0.109 0.000 1.111 1739 T HN 0.728 nan 8.240 nan 0.000 0.529 1740 A N 0.341 123.070 122.820 -0.152 0.000 2.601 1740 A HA 0.692 5.006 4.320 -0.010 0.000 0.291 1740 A C -1.566 175.940 177.584 -0.129 0.000 1.075 1740 A CA -0.739 51.145 52.037 -0.256 0.000 0.671 1740 A CB 1.266 19.866 19.000 -0.667 0.000 1.277 1740 A HN 0.260 nan 8.150 nan 0.000 0.417 1741 V N 1.315 121.193 119.914 -0.060 0.000 2.435 1741 V HA 0.503 4.617 4.120 -0.010 0.000 0.290 1741 V C -0.305 175.808 176.094 0.032 0.000 1.030 1741 V CA -0.310 62.002 62.300 0.021 0.000 0.881 1741 V CB 1.344 33.228 31.823 0.102 0.000 0.983 1741 V HN 0.844 nan 8.190 nan 0.000 0.445 1742 Q N 3.201 123.002 119.800 0.003 0.000 2.331 1742 Q HA 0.616 4.950 4.340 -0.010 0.000 0.267 1742 Q C -1.312 174.711 176.000 0.039 0.000 1.006 1742 Q CA -0.671 55.129 55.803 -0.005 0.000 0.818 1742 Q CB 2.758 31.468 28.738 -0.047 0.000 1.276 1742 Q HN 0.549 nan 8.270 nan 0.000 0.450 1743 V N 2.660 122.635 119.914 0.100 0.000 2.313 1743 V HA 0.283 4.397 4.120 -0.010 0.000 0.278 1743 V C 0.084 176.251 176.094 0.121 0.000 1.017 1743 V CA -0.552 61.824 62.300 0.125 0.000 0.823 1743 V CB 1.158 33.147 31.823 0.277 0.000 1.010 1743 V HN 0.864 nan 8.190 nan 0.000 0.443 1744 T N 1.714 116.323 114.554 0.091 0.000 2.767 1744 T HA 0.630 4.974 4.350 -0.010 0.000 0.284 1744 T C 0.105 174.899 174.700 0.157 0.000 0.973 1744 T CA -0.479 61.685 62.100 0.106 0.000 0.996 1744 T CB 1.457 70.359 68.868 0.057 0.000 0.927 1744 T HN 0.687 nan 8.240 nan 0.000 0.456 1745 S N 2.641 118.454 115.700 0.188 0.000 2.651 1745 S HA 0.809 5.273 4.470 -0.010 0.000 0.291 1745 S C 0.431 175.186 174.600 0.260 0.000 1.141 1745 S CA -0.824 57.489 58.200 0.190 0.000 1.027 1745 S CB 1.134 64.417 63.200 0.139 0.000 1.043 1745 S HN 1.246 nan 8.310 nan 0.000 0.530 1746 A N 1.214 124.151 122.820 0.195 0.000 2.280 1746 A HA 0.374 4.688 4.320 -0.010 0.000 0.268 1746 A C 0.322 177.841 177.584 -0.109 0.000 1.111 1746 A CA -0.644 51.483 52.037 0.150 0.000 0.814 1746 A CB -0.451 18.620 19.000 0.118 0.000 1.093 1746 A HN 0.908 nan 8.150 nan 0.000 0.498 1747 E N 0.880 120.864 120.200 -0.361 0.000 2.868 1747 E HA -0.024 4.320 4.350 -0.010 0.000 0.246 1747 E C -0.350 176.114 176.600 -0.228 0.000 0.962 1747 E CA 0.609 56.746 56.400 -0.439 0.000 0.955 1747 E CB 0.097 29.556 29.700 -0.402 0.000 0.903 1747 E HN 0.316 nan 8.360 nan 0.000 0.524 1748 R N 2.015 122.386 120.500 -0.217 0.000 2.803 1748 R HA 0.367 4.701 4.340 -0.010 0.000 0.276 1748 R C -0.365 175.827 176.300 -0.180 0.000 0.978 1748 R CA -0.802 55.213 56.100 -0.142 0.000 0.939 1748 R CB 1.392 31.641 30.300 -0.086 0.000 1.179 1748 R HN 0.275 nan 8.270 nan 0.000 0.472 1749 T N 1.283 115.754 114.554 -0.139 0.000 2.780 1749 T HA 0.365 4.709 4.350 -0.010 0.000 0.294 1749 T C -0.011 174.597 174.700 -0.154 0.000 0.949 1749 T CA -0.349 61.660 62.100 -0.153 0.000 1.074 1749 T CB 0.681 69.487 68.868 -0.104 0.000 0.910 1749 T HN 0.166 nan 8.240 nan 0.000 0.501 1750 V N 5.548 125.323 119.914 -0.231 0.000 2.525 1750 V HA 0.327 4.441 4.120 -0.010 0.000 0.299 1750 V C 0.441 176.462 176.094 -0.121 0.000 1.034 1750 V CA -1.028 61.164 62.300 -0.181 0.000 0.863 1750 V CB 1.307 32.964 31.823 -0.276 0.000 0.999 1750 V HN 0.963 nan 8.190 nan 0.000 0.423 1751 L N 4.942 126.159 121.223 -0.009 0.000 3.739 1751 L HA -0.285 4.049 4.340 -0.010 0.000 0.442 1751 L C 1.452 178.327 176.870 0.009 0.000 1.241 1751 L CA 0.875 55.738 54.840 0.039 0.000 0.819 1751 L CB -1.431 40.718 42.059 0.150 0.000 1.679 1751 L HN 1.237 nan 8.230 nan 0.000 0.889 1752 G N -1.512 107.266 108.800 -0.037 0.000 2.205 1752 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.261 1752 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.261 1752 G C 0.214 175.076 174.900 -0.063 0.000 0.980 1752 G CA 0.653 45.729 45.100 -0.040 0.000 0.632 1752 G HN 0.549 nan 8.290 nan 0.000 0.533 1753 Q N -0.013 119.717 119.800 -0.117 0.000 2.297 1753 Q HA 0.656 4.990 4.340 -0.010 0.000 0.268 1753 Q C -0.637 175.212 176.000 -0.251 0.000 1.045 1753 Q CA -0.589 55.118 55.803 -0.160 0.000 0.861 1753 Q CB 1.892 30.543 28.738 -0.146 0.000 1.344 1753 Q HN 0.141 nan 8.270 nan 0.000 0.452 1754 S N 1.225 116.795 115.700 -0.216 0.000 2.465 1754 S HA 0.449 4.913 4.470 -0.010 0.000 0.279 1754 S C -0.459 173.935 174.600 -0.343 0.000 1.201 1754 S CA -0.610 57.434 58.200 -0.260 0.000 1.053 1754 S CB 0.552 63.626 63.200 -0.209 0.000 0.953 1754 S HN 0.418 nan 8.310 nan 0.000 0.488 1755 V N 1.531 121.200 119.914 -0.408 0.000 2.971 1755 V HA 0.702 4.816 4.120 -0.010 0.000 0.309 1755 V C -1.257 174.636 176.094 -0.335 0.000 1.130 1755 V CA -1.252 60.821 62.300 -0.380 0.000 0.964 1755 V CB 1.265 32.771 31.823 -0.528 0.000 1.029 1755 V HN 0.618 nan 8.190 nan 0.000 0.427 1756 F N 3.686 123.619 119.950 -0.030 0.000 2.438 1756 F HA 0.616 5.138 4.527 -0.009 0.000 0.356 1756 F C 0.437 176.243 175.800 0.010 0.000 1.099 1756 F CA -0.249 57.750 58.000 -0.001 0.000 1.185 1756 F CB 0.979 39.986 39.000 0.012 0.000 1.115 1756 F HN 0.351 nan 8.300 nan 0.000 0.526 1757 L N 3.109 124.436 121.223 0.173 0.000 2.360 1757 L HA 0.417 4.751 4.340 -0.010 0.000 0.271 1757 L C -0.214 176.731 176.870 0.126 0.000 1.057 1757 L CA -0.802 54.115 54.840 0.129 0.000 0.803 1757 L CB 1.291 43.408 42.059 0.097 0.000 1.207 1757 L HN 0.533 nan 8.230 nan 0.000 0.445 1758 N N 0.976 119.730 118.700 0.090 0.000 2.617 1758 N HA 0.181 4.915 4.740 -0.010 0.000 0.263 1758 N C -1.464 174.059 175.510 0.022 0.000 1.074 1758 N CA -0.474 52.607 53.050 0.052 0.000 0.841 1758 N CB 0.851 39.346 38.487 0.012 0.000 1.221 1758 N HN 0.413 nan 8.380 nan 0.000 0.529 1759 D N 2.978 123.385 120.400 0.011 0.000 2.277 1759 D HA 0.293 4.927 4.640 -0.010 0.000 0.249 1759 D C 0.234 176.327 176.300 -0.344 0.000 1.134 1759 D CA 0.167 54.090 54.000 -0.128 0.000 0.863 1759 D CB 1.517 42.314 40.800 -0.005 0.000 1.143 1759 D HN 0.466 nan 8.370 nan 0.000 0.458 1760 I N 2.586 122.884 120.570 -0.453 0.000 2.406 1760 I HA 0.238 4.402 4.170 -0.010 0.000 0.290 1760 I C -0.848 174.980 176.117 -0.482 0.000 0.999 1760 I CA -0.887 60.198 61.300 -0.358 0.000 1.124 1760 I CB 1.026 38.961 38.000 -0.108 0.000 1.289 1760 I HN 0.184 nan 8.210 nan 0.000 0.441 1761 Y N 5.332 125.644 120.300 0.021 0.000 2.363 1761 Y HA 0.400 4.944 4.550 -0.010 0.000 0.325 1761 Y C -0.392 175.463 175.900 -0.075 0.000 0.984 1761 Y CA -0.842 57.292 58.100 0.057 0.000 1.248 1761 Y CB 0.804 39.299 38.460 0.057 0.000 1.116 1761 Y HN 0.364 nan 8.280 nan 0.000 0.470 1762 Y N 0.880 121.185 120.300 0.009 0.000 2.480 1762 Y HA 0.150 4.693 4.550 -0.012 0.000 0.338 1762 Y C 1.618 177.416 175.900 -0.170 0.000 1.220 1762 Y CA 0.665 58.686 58.100 -0.131 0.000 1.430 1762 Y CB 1.010 39.317 38.460 -0.255 0.000 1.311 1762 Y HN 0.812 nan 8.280 nan 0.000 0.575 1763 A N 1.305 124.084 122.820 -0.068 0.000 1.958 1763 A HA -0.275 4.039 4.320 -0.010 0.000 0.221 1763 A C 2.244 179.522 177.584 -0.511 0.000 1.178 1763 A CA 2.328 54.264 52.037 -0.168 0.000 0.642 1763 A CB -1.238 17.730 19.000 -0.053 0.000 0.816 1763 A HN 0.821 nan 8.150 nan 0.000 0.453 1764 S N 0.424 115.564 115.700 -0.933 0.000 2.474 1764 S HA -0.152 4.312 4.470 -0.010 0.000 0.235 1764 S C 1.277 175.408 174.600 -0.782 0.000 0.997 1764 S CA 1.226 58.411 58.200 -1.690 0.000 0.949 1764 S CB -0.453 61.947 63.200 -1.333 0.000 0.766 1764 S HN 0.838 nan 8.310 nan 0.000 0.517 1765 E N 0.553 120.551 120.200 -0.336 0.000 2.498 1765 E HA 0.306 4.650 4.350 -0.010 0.000 0.203 1765 E C -0.040 176.527 176.600 -0.055 0.000 1.013 1765 E CA -0.312 56.017 56.400 -0.119 0.000 0.927 1765 E CB -0.090 29.633 29.700 0.039 0.000 1.012 1765 E HN 0.517 nan 8.360 nan 0.000 0.482 1766 I N 2.770 123.287 120.570 -0.088 0.000 2.260 1766 I HA 0.056 4.220 4.170 -0.010 0.000 0.297 1766 I C 0.954 177.060 176.117 -0.017 0.000 1.143 1766 I CA 0.035 61.317 61.300 -0.030 0.000 1.271 1766 I CB 0.459 38.452 38.000 -0.012 0.000 1.461 1766 I HN 0.110 nan 8.210 nan 0.000 0.530 1767 E N 4.219 124.419 120.200 -0.001 0.000 2.112 1767 E HA -0.052 4.292 4.350 -0.010 0.000 0.190 1767 E C 0.836 177.458 176.600 0.036 0.000 0.979 1767 E CA 0.880 57.293 56.400 0.022 0.000 0.814 1767 E CB 0.348 30.060 29.700 0.020 0.000 0.762 1767 E HN 0.771 nan 8.360 nan 0.000 0.460 1768 E N 0.537 120.756 120.200 0.032 0.000 2.366 1768 E HA 0.609 4.953 4.350 -0.010 0.000 0.278 1768 E C -1.248 175.384 176.600 0.054 0.000 0.923 1768 E CA -0.600 55.825 56.400 0.041 0.000 0.761 1768 E CB 1.399 31.120 29.700 0.036 0.000 1.231 1768 E HN 0.109 nan 8.360 nan 0.000 0.443 1769 I N 0.439 121.047 120.570 0.064 0.000 2.499 1769 I HA 0.626 4.790 4.170 -0.010 0.000 0.288 1769 I C -0.698 175.474 176.117 0.092 0.000 1.048 1769 I CA -1.133 60.225 61.300 0.097 0.000 1.062 1769 I CB 2.004 40.042 38.000 0.065 0.000 1.238 1769 I HN 0.655 nan 8.210 nan 0.000 0.426 1770 C N 7.307 126.688 119.300 0.134 0.000 2.446 1770 C HA 0.586 5.040 4.460 -0.010 0.000 0.329 1770 C C -0.790 174.291 174.990 0.151 0.000 1.166 1770 C CA -0.587 58.494 59.018 0.105 0.000 1.341 1770 C CB 1.031 28.814 27.740 0.072 0.000 1.970 1770 C HN 0.739 nan 8.230 nan 0.000 0.452 1771 L N 6.933 128.220 121.223 0.106 0.000 2.315 1771 L HA 0.382 4.716 4.340 -0.010 0.000 0.283 1771 L C 0.646 177.570 176.870 0.090 0.000 1.089 1771 L CA 0.599 55.508 54.840 0.115 0.000 0.833 1771 L CB 1.232 43.322 42.059 0.052 0.000 1.170 1771 L HN 0.716 nan 8.230 nan 0.000 0.442 1772 V N 3.427 123.403 119.914 0.102 0.000 2.326 1772 V HA 0.101 4.215 4.120 -0.010 0.000 0.237 1772 V C 0.604 176.730 176.094 0.053 0.000 1.044 1772 V CA 0.895 63.232 62.300 0.062 0.000 1.035 1772 V CB -0.258 31.593 31.823 0.047 0.000 0.675 1772 V HN 0.751 nan 8.190 nan 0.000 0.470 1773 D N -0.385 120.053 120.400 0.063 0.000 2.569 1773 D HA 0.436 5.070 4.640 -0.010 0.000 0.266 1773 D C 1.103 177.439 176.300 0.060 0.000 1.164 1773 D CA 0.380 54.411 54.000 0.052 0.000 1.071 1773 D CB 0.860 41.688 40.800 0.046 0.000 1.183 1773 D HN 0.188 nan 8.370 nan 0.000 0.613 1774 E N -0.174 120.055 120.200 0.048 0.000 2.478 1774 E HA -0.099 4.245 4.350 -0.010 0.000 0.198 1774 E C 0.775 177.414 176.600 0.066 0.000 1.046 1774 E CA 0.927 57.355 56.400 0.047 0.000 0.870 1774 E CB -0.553 29.167 29.700 0.034 0.000 0.818 1774 E HN 0.229 nan 8.360 nan 0.000 0.527 1775 N N -0.966 117.781 118.700 0.079 0.000 2.159 1775 N HA 0.114 4.848 4.740 -0.010 0.000 0.217 1775 N C -0.161 175.434 175.510 0.141 0.000 1.223 1775 N CA 0.117 53.226 53.050 0.098 0.000 0.896 1775 N CB 1.323 39.848 38.487 0.062 0.000 1.064 1775 N HN 0.595 nan 8.380 nan 0.000 0.518 1776 Q N 0.543 120.435 119.800 0.155 0.000 2.320 1776 Q HA 0.430 4.765 4.340 -0.010 0.000 0.272 1776 Q C -1.782 174.359 176.000 0.235 0.000 1.023 1776 Q CA -0.792 55.105 55.803 0.157 0.000 0.855 1776 Q CB 1.654 30.428 28.738 0.062 0.000 1.367 1776 Q HN 0.034 nan 8.270 nan 0.000 0.406 1777 F N -0.640 119.347 119.950 0.061 0.000 2.643 1777 F HA 0.844 5.365 4.527 -0.010 0.000 0.314 1777 F C -1.251 174.592 175.800 0.071 0.000 1.096 1777 F CA -0.697 57.332 58.000 0.048 0.000 0.953 1777 F CB 1.746 40.762 39.000 0.027 0.000 1.345 1777 F HN 0.454 nan 8.300 nan 0.000 0.468 1778 T N 0.586 115.188 114.554 0.081 0.000 2.887 1778 T HA 0.752 5.097 4.350 -0.010 0.000 0.288 1778 T C -1.171 173.602 174.700 0.122 0.000 1.021 1778 T CA -0.795 61.278 62.100 -0.046 0.000 1.000 1778 T CB 1.751 70.594 68.868 -0.042 0.000 1.034 1778 T HN 0.827 nan 8.240 nan 0.000 0.467 1779 L N 2.150 123.401 121.223 0.046 0.000 2.341 1779 L HA 0.503 4.837 4.340 -0.010 0.000 0.278 1779 L C -0.039 176.818 176.870 -0.022 0.000 1.005 1779 L CA -0.863 54.017 54.840 0.067 0.000 0.818 1779 L CB 2.180 44.277 42.059 0.063 0.000 1.259 1779 L HN 0.792 nan 8.230 nan 0.000 0.418 1780 T N 4.327 118.877 114.554 -0.006 0.000 2.743 1780 T HA 0.486 4.830 4.350 -0.010 0.000 0.292 1780 T C -0.049 174.637 174.700 -0.023 0.000 0.972 1780 T CA -0.356 61.733 62.100 -0.019 0.000 0.967 1780 T CB 0.805 69.673 68.868 0.000 0.000 0.926 1780 T HN 0.146 nan 8.240 nan 0.000 0.459 1781 I N 2.877 123.427 120.570 -0.033 0.000 2.359 1781 I HA 0.420 4.584 4.170 -0.010 0.000 0.294 1781 I C 0.914 177.044 176.117 0.021 0.000 0.987 1781 I CA -1.501 59.797 61.300 -0.004 0.000 1.225 1781 I CB 0.691 38.695 38.000 0.007 0.000 1.366 1781 I HN 0.659 nan 8.210 nan 0.000 0.466 1782 A N 5.292 128.126 122.820 0.024 0.000 2.566 1782 A HA 0.059 4.373 4.320 -0.010 0.000 0.245 1782 A C 0.903 178.501 177.584 0.023 0.000 1.056 1782 A CA 0.496 52.543 52.037 0.018 0.000 0.757 1782 A CB -0.915 18.089 19.000 0.007 0.000 0.979 1782 A HN 0.964 nan 8.150 nan 0.000 0.508 1783 N N 0.792 119.501 118.700 0.016 0.000 2.776 1783 N HA -0.187 4.547 4.740 -0.010 0.000 0.250 1783 N C 0.261 175.781 175.510 0.017 0.000 1.112 1783 N CA 1.111 54.167 53.050 0.011 0.000 0.733 1783 N CB -0.812 37.674 38.487 -0.001 0.000 1.097 1783 N HN 0.863 nan 8.380 nan 0.000 0.558 1784 Q N -1.061 118.753 119.800 0.024 0.000 2.127 1784 Q HA 0.217 4.551 4.340 -0.010 0.000 0.222 1784 Q C 1.610 177.623 176.000 0.021 0.000 0.794 1784 Q CA 0.325 56.148 55.803 0.033 0.000 1.010 1784 Q CB 1.202 29.975 28.738 0.057 0.000 1.170 1784 Q HN 0.440 nan 8.270 nan 0.000 0.479 1785 G N 1.661 110.469 108.800 0.013 0.000 5.186 1785 G HA2 -0.359 3.595 3.960 -0.010 0.000 0.291 1785 G HA3 -0.359 3.595 3.960 -0.010 0.000 0.291 1785 G C 0.533 175.431 174.900 -0.004 0.000 1.394 1785 G CA 1.161 46.265 45.100 0.006 0.000 1.121 1785 G HN 0.351 nan 8.290 nan 0.000 0.802 1786 T N 5.455 120.005 114.554 -0.007 0.000 2.728 1786 T HA 0.548 4.892 4.350 -0.010 0.000 0.296 1786 T C -1.784 172.889 174.700 -0.045 0.000 0.940 1786 T CA -0.335 61.751 62.100 -0.024 0.000 1.013 1786 T CB 1.866 70.719 68.868 -0.024 0.000 0.912 1786 T HN 0.497 nan 8.240 nan 0.000 0.484 1787 P HA 0.107 nan 4.420 nan 0.000 0.267 1787 P C -0.495 176.718 177.300 -0.144 0.000 1.200 1787 P CA -0.258 62.791 63.100 -0.084 0.000 0.772 1787 P CB 0.663 32.322 31.700 -0.070 0.000 0.855 1788 L N 1.985 123.091 121.223 -0.195 0.000 2.371 1788 L HA 0.352 4.686 4.340 -0.010 0.000 0.272 1788 L C 0.875 177.447 176.870 -0.498 0.000 1.124 1788 L CA -0.030 54.593 54.840 -0.361 0.000 0.816 1788 L CB 0.431 42.288 42.059 -0.338 0.000 1.129 1788 L HN 0.321 nan 8.230 nan 0.000 0.448 1789 T N 2.494 116.625 114.554 -0.704 0.000 2.812 1789 T HA 0.633 4.977 4.350 -0.010 0.000 0.282 1789 T C -0.713 173.449 174.700 -0.896 0.000 0.990 1789 T CA -0.313 61.416 62.100 -0.619 0.000 0.960 1789 T CB 0.724 69.388 68.868 -0.340 0.000 0.948 1789 T HN 0.134 nan 8.240 nan 0.000 0.438 1790 F N 1.988 121.616 119.950 -0.537 0.000 2.579 1790 F HA 0.729 5.251 4.527 -0.009 0.000 0.324 1790 F C 0.089 175.759 175.800 -0.216 0.000 1.058 1790 F CA -1.294 56.464 58.000 -0.403 0.000 0.944 1790 F CB 2.054 40.730 39.000 -0.540 0.000 1.245 1790 F HN 0.324 nan 8.300 nan 0.000 0.477 1791 M N 2.354 122.052 119.600 0.164 0.000 2.326 1791 M HA 0.571 5.045 4.480 -0.010 0.000 0.306 1791 M C -1.914 174.544 176.300 0.263 0.000 1.054 1791 M CA -0.154 55.243 55.300 0.162 0.000 0.922 1791 M CB 1.658 34.306 32.600 0.079 0.000 1.632 1791 M HN 0.833 nan 8.290 nan 0.000 0.436 1792 H N 1.232 120.382 119.070 0.134 0.000 3.094 1792 H HA 0.165 4.715 4.556 -0.009 0.000 0.335 1792 H C -0.500 174.878 175.328 0.084 0.000 1.254 1792 H CA -0.319 55.798 56.048 0.115 0.000 1.240 1792 H CB 1.474 31.308 29.762 0.121 0.000 1.936 1792 H HN 0.773 nan 8.280 nan 0.000 0.536 1793 Q N 1.685 121.420 119.800 -0.109 0.000 2.436 1793 Q HA -0.022 4.312 4.340 -0.010 0.000 0.209 1793 Q C -0.036 176.059 176.000 0.159 0.000 0.965 1793 Q CA 1.421 57.235 55.803 0.018 0.000 0.910 1793 Q CB 0.272 28.974 28.738 -0.060 0.000 0.980 1793 Q HN 0.626 nan 8.270 nan 0.000 0.491 1794 E N -0.230 120.223 120.200 0.421 0.000 2.585 1794 E HA 0.136 4.480 4.350 -0.010 0.000 0.206 1794 E C 0.694 177.283 176.600 -0.019 0.000 1.007 1794 E CA -0.474 56.066 56.400 0.232 0.000 1.028 1794 E CB 0.256 30.150 29.700 0.324 0.000 1.087 1794 E HN 0.313 nan 8.360 nan 0.000 0.455 1795 C N 1.143 120.462 119.300 0.031 0.000 2.391 1795 C HA -0.188 4.266 4.460 -0.010 0.000 0.276 1795 C C 2.292 177.152 174.990 -0.217 0.000 1.217 1795 C CA 1.230 60.194 59.018 -0.090 0.000 1.766 1795 C CB -0.472 27.351 27.740 0.138 0.000 2.046 1795 C HN 0.551 nan 8.230 nan 0.000 0.475 1796 E N 1.069 121.209 120.200 -0.101 0.000 2.086 1796 E HA -0.210 4.135 4.350 -0.010 0.000 0.200 1796 E C 2.280 178.787 176.600 -0.156 0.000 1.012 1796 E CA 1.936 58.277 56.400 -0.099 0.000 0.812 1796 E CB -0.448 29.230 29.700 -0.036 0.000 0.743 1796 E HN 0.699 nan 8.360 nan 0.000 0.453 1797 A N 0.279 123.005 122.820 -0.157 0.000 1.929 1797 A HA -0.067 4.247 4.320 -0.010 0.000 0.216 1797 A C 2.226 179.627 177.584 -0.305 0.000 1.176 1797 A CA 0.912 52.872 52.037 -0.129 0.000 0.628 1797 A CB -0.510 18.510 19.000 0.034 0.000 0.816 1797 A HN 0.176 nan 8.150 nan 0.000 0.444 1798 I N -0.436 119.707 120.570 -0.712 0.000 2.163 1798 I HA -0.227 3.937 4.170 -0.010 0.000 0.243 1798 I C 2.332 178.052 176.117 -0.662 0.000 1.085 1798 I CA 1.225 61.930 61.300 -0.992 0.000 1.347 1798 I CB -0.500 36.740 38.000 -1.267 0.000 1.044 1798 I HN 0.133 nan 8.210 nan 0.000 0.408 1799 V N 0.519 120.025 119.914 -0.680 0.000 2.332 1799 V HA -0.297 3.817 4.120 -0.010 0.000 0.248 1799 V C 2.557 178.508 176.094 -0.237 0.000 1.055 1799 V CA 1.850 63.853 62.300 -0.494 0.000 1.038 1799 V CB -0.709 30.889 31.823 -0.375 0.000 0.651 1799 V HN 0.514 nan 8.190 nan 0.000 0.450 1800 Q N 0.455 120.149 119.800 -0.176 0.000 2.084 1800 Q HA -0.200 4.134 4.340 -0.010 0.000 0.202 1800 Q C 2.518 178.506 176.000 -0.019 0.000 0.978 1800 Q CA 2.388 58.146 55.803 -0.074 0.000 0.844 1800 Q CB -0.250 28.454 28.738 -0.057 0.000 0.898 1800 Q HN 0.781 nan 8.270 nan 0.000 0.426 1801 S N -0.727 114.957 115.700 -0.028 0.000 2.428 1801 S HA -0.017 4.447 4.470 -0.010 0.000 0.230 1801 S C 2.015 176.658 174.600 0.071 0.000 1.014 1801 S CA 0.591 58.831 58.200 0.066 0.000 0.957 1801 S CB -0.324 62.942 63.200 0.109 0.000 0.784 1801 S HN 0.389 nan 8.310 nan 0.000 0.499 1802 I N 1.014 121.566 120.570 -0.029 0.000 2.333 1802 I HA -0.006 4.159 4.170 -0.010 0.000 0.246 1802 I C 2.319 178.442 176.117 0.009 0.000 1.106 1802 I CA 0.834 62.119 61.300 -0.026 0.000 1.411 1802 I CB -0.312 37.637 38.000 -0.086 0.000 1.082 1802 I HN 0.261 nan 8.210 nan 0.000 0.420 1803 I N 0.603 121.177 120.570 0.008 0.000 2.208 1803 I HA -0.375 3.789 4.170 -0.010 0.000 0.245 1803 I C 2.721 178.887 176.117 0.082 0.000 1.097 1803 I CA 1.713 63.037 61.300 0.040 0.000 1.363 1803 I CB -0.580 37.437 38.000 0.029 0.000 1.051 1803 I HN 0.337 nan 8.210 nan 0.000 0.413 1804 H N 0.937 120.011 119.070 0.007 0.000 2.352 1804 H HA -0.190 4.359 4.556 -0.011 0.000 0.299 1804 H C 1.926 177.280 175.328 0.043 0.000 1.097 1804 H CA 1.930 57.991 56.048 0.021 0.000 1.311 1804 H CB -0.036 29.733 29.762 0.012 0.000 1.377 1804 H HN 0.155 nan 8.280 nan 0.000 0.504 1805 I N 0.051 120.551 120.570 -0.116 0.000 2.353 1805 I HA -0.076 4.088 4.170 -0.010 0.000 0.248 1805 I C 2.541 178.650 176.117 -0.013 0.000 1.119 1805 I CA 0.937 62.151 61.300 -0.143 0.000 1.417 1805 I CB -0.467 37.509 38.000 -0.041 0.000 1.078 1805 I HN 0.178 nan 8.210 nan 0.000 0.421 1806 R N 0.175 120.698 120.500 0.039 0.000 2.075 1806 R HA -0.099 4.235 4.340 -0.010 0.000 0.232 1806 R C 2.120 178.528 176.300 0.179 0.000 1.126 1806 R CA 2.213 58.389 56.100 0.127 0.000 0.963 1806 R CB -1.150 29.207 30.300 0.095 0.000 0.858 1806 R HN 0.249 nan 8.270 nan 0.000 0.435 1807 T N 1.325 115.931 114.554 0.085 0.000 2.746 1807 T HA -0.109 4.235 4.350 -0.010 0.000 0.267 1807 T C 1.680 176.399 174.700 0.031 0.000 1.039 1807 T CA 1.336 63.475 62.100 0.065 0.000 1.142 1807 T CB -0.292 68.609 68.868 0.055 0.000 0.866 1807 T HN 0.209 nan 8.240 nan 0.000 0.444 1808 R N -0.213 120.269 120.500 -0.031 0.000 2.083 1808 R HA -0.162 4.172 4.340 -0.010 0.000 0.237 1808 R C 2.288 178.606 176.300 0.029 0.000 1.137 1808 R CA 1.844 57.915 56.100 -0.049 0.000 0.951 1808 R CB -0.814 29.390 30.300 -0.159 0.000 0.851 1808 R HN 0.547 nan 8.270 nan 0.000 0.434 1809 W N 2.014 123.279 121.300 -0.059 0.000 2.338 1809 W HA -0.184 4.469 4.660 -0.012 0.000 0.304 1809 W C 1.871 178.380 176.519 -0.017 0.000 1.212 1809 W CA 2.002 59.332 57.345 -0.025 0.000 1.264 1809 W CB -0.199 29.259 29.460 -0.004 0.000 1.142 1809 W HN 0.236 nan 8.180 nan 0.000 0.512 1810 E N -0.207 119.952 120.200 -0.068 0.000 2.031 1810 E HA -0.251 4.093 4.350 -0.010 0.000 0.193 1810 E C 2.058 178.486 176.600 -0.286 0.000 0.994 1810 E CA 1.628 57.862 56.400 -0.278 0.000 0.800 1810 E CB -0.668 29.025 29.700 -0.011 0.000 0.752 1810 E HN 0.091 nan 8.360 nan 0.000 0.447 1811 L N 0.937 122.069 121.223 -0.150 0.000 2.263 1811 L HA -0.169 4.165 4.340 -0.010 0.000 0.216 1811 L C 2.386 179.159 176.870 -0.161 0.000 1.111 1811 L CA 1.776 56.543 54.840 -0.122 0.000 0.773 1811 L CB -0.884 41.137 42.059 -0.064 0.000 0.906 1811 L HN 0.139 nan 8.230 nan 0.000 0.439 1812 S N -1.176 114.388 115.700 -0.226 0.000 2.558 1812 S HA -0.008 4.456 4.470 -0.010 0.000 0.217 1812 S C 0.788 175.223 174.600 -0.275 0.000 0.975 1812 S CA -0.583 57.491 58.200 -0.211 0.000 0.912 1812 S CB -0.379 62.717 63.200 -0.172 0.000 0.776 1812 S HN 0.615 nan 8.310 nan 0.000 0.526 1813 Q N 1.529 121.088 119.800 -0.403 0.000 2.332 1813 Q HA 0.381 4.715 4.340 -0.010 0.000 0.263 1813 Q C -2.718 173.153 176.000 -0.214 0.000 0.979 1813 Q CA -1.976 53.599 55.803 -0.381 0.000 0.885 1813 Q CB -0.516 27.890 28.738 -0.553 0.000 1.218 1813 Q HN 0.104 nan 8.270 nan 0.000 0.405 1814 P HA 0.063 nan 4.420 nan 0.000 0.263 1814 P C -1.289 175.957 177.300 -0.091 0.000 1.345 1814 P CA 0.592 63.632 63.100 -0.100 0.000 1.119 1814 P CB 0.106 31.762 31.700 -0.074 0.000 1.363 1815 D N 0.000 120.347 120.400 -0.088 0.000 6.856 1815 D HA 0.000 4.634 4.640 -0.010 0.000 0.175 1815 D CA 0.000 53.959 54.000 -0.069 0.000 0.868 1815 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 1815 D HN 0.000 nan 8.370 nan 0.000 0.683