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 2d4q_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 KVLGQSVFLN DATA SEQUENCE DIYYASEIEE ICLVDENQFT LTIANQGTPL TFMHQECEAI VQSIIHIRTR DATA SEQUENCE WELSQPD 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 0.000 176.708 176.600 0.179 0.000 0.988 1560 K CA 0.000 56.407 56.287 0.201 0.000 0.838 1560 K CB 0.000 32.580 32.500 0.134 0.000 1.064 1561 E N 1.588 121.864 120.200 0.127 0.000 2.318 1561 E HA -0.016 4.323 4.350 -0.019 0.000 0.193 1561 E C 1.115 177.769 176.600 0.091 0.000 0.998 1561 E CA 0.709 57.164 56.400 0.092 0.000 0.859 1561 E CB 0.347 30.086 29.700 0.064 0.000 0.812 1561 E HN 0.274 nan 8.360 nan 0.000 0.492 1562 E N 0.059 120.334 120.200 0.124 0.000 2.190 1562 E HA -0.057 4.281 4.350 -0.019 0.000 0.191 1562 E C 1.551 178.253 176.600 0.170 0.000 0.978 1562 E CA 0.271 56.744 56.400 0.122 0.000 0.839 1562 E CB 0.042 29.813 29.700 0.118 0.000 0.787 1562 E HN 0.120 nan 8.360 nan 0.000 0.473 1563 F N 2.546 122.544 119.950 0.081 0.000 2.163 1563 F HA -0.019 4.498 4.527 -0.017 0.000 0.297 1563 F C 1.796 177.643 175.800 0.079 0.000 1.094 1563 F CA 1.237 59.302 58.000 0.109 0.000 1.290 1563 F CB 0.132 39.226 39.000 0.156 0.000 1.017 1563 F HN -0.250 nan 8.300 nan 0.000 0.483 1564 K N 0.258 120.670 120.400 0.020 0.000 2.211 1564 K HA -0.133 4.176 4.320 -0.019 0.000 0.204 1564 K C 2.200 178.717 176.600 -0.138 0.000 1.047 1564 K CA 1.031 57.265 56.287 -0.088 0.000 0.935 1564 K CB -0.480 32.042 32.500 0.037 0.000 0.728 1564 K HN 0.353 nan 8.250 nan 0.000 0.452 1565 A N 1.112 123.880 122.820 -0.086 0.000 1.969 1565 A HA -0.116 4.193 4.320 -0.019 0.000 0.218 1565 A C 1.982 179.488 177.584 -0.129 0.000 1.169 1565 A CA 1.060 53.052 52.037 -0.075 0.000 0.635 1565 A CB -0.343 18.643 19.000 -0.022 0.000 0.810 1565 A HN 0.088 nan 8.150 nan 0.000 0.445 1566 L N 0.110 121.206 121.223 -0.212 0.000 2.079 1566 L HA -0.204 4.124 4.340 -0.019 0.000 0.210 1566 L C 2.354 178.983 176.870 -0.402 0.000 1.081 1566 L CA 2.000 56.676 54.840 -0.274 0.000 0.752 1566 L CB -0.499 41.355 42.059 -0.342 0.000 0.896 1566 L HN 0.340 nan 8.230 nan 0.000 0.433 1567 K N -1.254 118.873 120.400 -0.455 0.000 2.147 1567 K HA -0.106 4.203 4.320 -0.019 0.000 0.205 1567 K C 1.932 178.465 176.600 -0.112 0.000 1.049 1567 K CA 1.629 57.751 56.287 -0.275 0.000 0.936 1567 K CB -0.377 32.044 32.500 -0.132 0.000 0.722 1567 K HN 0.321 nan 8.250 nan 0.000 0.446 1568 T N 1.757 116.247 114.554 -0.106 0.000 2.951 1568 T HA 0.005 4.344 4.350 -0.019 0.000 0.268 1568 T C 1.674 176.349 174.700 -0.041 0.000 1.073 1568 T CA 0.727 62.792 62.100 -0.059 0.000 1.134 1568 T CB 0.004 68.842 68.868 -0.049 0.000 0.884 1568 T HN 0.127 nan 8.240 nan 0.000 0.479 1569 L N 0.631 121.830 121.223 -0.040 0.000 2.395 1569 L HA 0.124 4.453 4.340 -0.019 0.000 0.218 1569 L C 0.984 177.876 176.870 0.037 0.000 1.130 1569 L CA 0.058 54.899 54.840 0.001 0.000 0.826 1569 L CB -0.412 41.657 42.059 0.018 0.000 0.941 1569 L HN 0.100 nan 8.230 nan 0.000 0.451 1570 S N -0.084 115.645 115.700 0.049 0.000 3.706 1570 S HA -0.167 4.292 4.470 -0.019 0.000 0.363 1570 S C 1.150 175.898 174.600 0.247 0.000 0.999 1570 S CA 0.289 58.570 58.200 0.136 0.000 1.143 1570 S CB -1.394 61.830 63.200 0.038 0.000 0.902 1570 S HN 0.366 nan 8.310 nan 0.000 0.476 1571 I N -1.084 119.641 120.570 0.257 0.000 2.333 1571 I HA 0.092 4.251 4.170 -0.019 0.000 0.246 1571 I C 0.771 177.125 176.117 0.394 0.000 1.106 1571 I CA 1.233 62.695 61.300 0.270 0.000 1.411 1571 I CB 0.105 38.312 38.000 0.345 0.000 1.082 1571 I HN 0.479 nan 8.210 nan 0.000 0.420 1572 F N 2.111 122.297 119.950 0.393 0.000 2.539 1572 F HA 0.436 4.953 4.527 -0.017 0.000 0.328 1572 F C -0.850 175.206 175.800 0.427 0.000 1.148 1572 F CA -1.140 57.092 58.000 0.386 0.000 0.940 1572 F CB 1.215 40.500 39.000 0.475 0.000 1.194 1572 F HN -0.029 nan 8.300 nan 0.000 0.438 1573 Y N 3.054 123.258 120.300 -0.160 0.000 2.562 1573 Y HA 0.526 5.067 4.550 -0.016 0.000 0.345 1573 Y C -1.298 174.481 175.900 -0.201 0.000 1.045 1573 Y CA -1.269 56.772 58.100 -0.097 0.000 1.028 1573 Y CB 1.134 39.586 38.460 -0.015 0.000 1.297 1573 Y HN 0.649 nan 8.280 nan 0.000 0.463 1574 Q N 2.281 122.074 119.800 -0.012 0.000 2.235 1574 Q HA 0.777 5.106 4.340 -0.019 0.000 0.250 1574 Q C -1.430 174.512 176.000 -0.096 0.000 0.909 1574 Q CA -0.675 54.912 55.803 -0.359 0.000 0.910 1574 Q CB 1.435 29.834 28.738 -0.565 0.000 1.223 1574 Q HN 1.072 nan 8.270 nan 0.000 0.432 1575 A N 2.875 125.605 122.820 -0.151 0.000 2.508 1575 A HA 0.615 4.924 4.320 -0.019 0.000 0.297 1575 A C -0.291 177.297 177.584 0.007 0.000 1.036 1575 A CA 0.163 52.205 52.037 0.008 0.000 0.957 1575 A CB 0.538 19.631 19.000 0.156 0.000 1.428 1575 A HN 1.217 nan 8.150 nan 0.000 0.393 1576 G N 0.713 109.480 108.800 -0.055 0.000 2.685 1576 G HA2 0.424 4.373 3.960 -0.019 0.000 0.387 1576 G HA3 0.424 4.373 3.960 -0.019 0.000 0.387 1576 G C -0.404 174.451 174.900 -0.075 0.000 1.324 1576 G CA -0.152 44.926 45.100 -0.037 0.000 0.878 1576 G HN 1.882 nan 8.290 nan 0.000 0.527 1577 T N 0.474 115.005 114.554 -0.039 0.000 3.032 1577 T HA 0.700 5.039 4.350 -0.019 0.000 0.312 1577 T C 0.491 175.180 174.700 -0.018 0.000 1.078 1577 T CA 0.266 62.350 62.100 -0.026 0.000 1.028 1577 T CB 1.434 70.300 68.868 -0.004 0.000 1.091 1577 T HN 1.770 nan 8.240 nan 0.000 0.457 1578 S N 2.226 117.927 115.700 0.001 0.000 2.596 1578 S HA 0.267 4.726 4.470 -0.019 0.000 0.260 1578 S C 1.147 175.745 174.600 -0.003 0.000 1.336 1578 S CA -0.568 57.638 58.200 0.011 0.000 0.993 1578 S CB 0.721 63.965 63.200 0.073 0.000 0.923 1578 S HN 0.686 nan 8.310 nan 0.000 0.567 1579 K N 0.482 120.873 120.400 -0.015 0.000 2.362 1579 K HA 0.015 4.324 4.320 -0.019 0.000 0.200 1579 K C 1.794 178.382 176.600 -0.020 0.000 1.046 1579 K CA 0.947 57.204 56.287 -0.051 0.000 0.952 1579 K CB -0.423 32.028 32.500 -0.081 0.000 0.753 1579 K HN 0.747 nan 8.250 nan 0.000 0.466 1580 A N 0.830 123.661 122.820 0.018 0.000 2.251 1580 A HA 0.191 4.500 4.320 -0.019 0.000 0.209 1580 A C 0.858 178.463 177.584 0.034 0.000 1.187 1580 A CA 0.565 52.619 52.037 0.028 0.000 0.823 1580 A CB -0.179 18.852 19.000 0.051 0.000 0.846 1580 A HN 0.313 nan 8.150 nan 0.000 0.486 1581 G N 0.281 109.098 108.800 0.029 0.000 2.462 1581 G HA2 -0.168 3.780 3.960 -0.019 0.000 0.283 1581 G HA3 -0.168 3.780 3.960 -0.019 0.000 0.283 1581 G C -0.736 174.204 174.900 0.067 0.000 1.043 1581 G CA 0.146 45.269 45.100 0.039 0.000 1.300 1581 G HN 0.516 nan 8.290 nan 0.000 0.518 1582 N N 1.041 119.787 118.700 0.077 0.000 2.367 1582 N HA 0.481 5.209 4.740 -0.019 0.000 0.278 1582 N C -2.855 172.714 175.510 0.098 0.000 1.117 1582 N CA -1.125 51.998 53.050 0.121 0.000 0.867 1582 N CB 3.044 41.614 38.487 0.140 0.000 1.649 1582 N HN 0.200 nan 8.380 nan 0.000 0.479 1583 P HA 0.231 nan 4.420 nan 0.000 0.270 1583 P C -0.481 176.754 177.300 -0.107 0.000 1.223 1583 P CA 0.071 63.130 63.100 -0.068 0.000 0.785 1583 P CB 1.144 32.750 31.700 -0.157 0.000 0.923 1584 I N 1.514 121.857 120.570 -0.378 0.000 2.465 1584 I HA 0.363 4.521 4.170 -0.019 0.000 0.291 1584 I C -0.273 175.433 176.117 -0.685 0.000 1.014 1584 I CA -0.757 60.353 61.300 -0.317 0.000 1.093 1584 I CB 1.156 39.018 38.000 -0.230 0.000 1.267 1584 I HN 0.141 nan 8.210 nan 0.000 0.431 1585 F N 4.751 124.538 119.950 -0.273 0.000 2.495 1585 F HA 0.490 5.007 4.527 -0.017 0.000 0.327 1585 F C -0.610 174.836 175.800 -0.589 0.000 1.103 1585 F CA -0.754 56.971 58.000 -0.458 0.000 0.949 1585 F CB 1.231 39.947 39.000 -0.473 0.000 1.142 1585 F HN 0.201 nan 8.300 nan 0.000 0.457 1586 Y N 1.989 121.908 120.300 -0.636 0.000 2.331 1586 Y HA 0.336 4.878 4.550 -0.015 0.000 0.338 1586 Y C -0.807 174.873 175.900 -0.366 0.000 0.976 1586 Y CA -0.902 56.842 58.100 -0.592 0.000 1.137 1586 Y CB 1.046 38.822 38.460 -1.140 0.000 1.172 1586 Y HN 0.490 nan 8.280 nan 0.000 0.478 1587 Y N 3.477 123.815 120.300 0.064 0.000 2.331 1587 Y HA 0.584 5.123 4.550 -0.017 0.000 0.338 1587 Y C -1.018 174.994 175.900 0.187 0.000 0.976 1587 Y CA -1.398 56.862 58.100 0.267 0.000 1.137 1587 Y CB 0.959 39.584 38.460 0.275 0.000 1.172 1587 Y HN 0.351 nan 8.280 nan 0.000 0.478 1588 V N 8.449 128.118 119.914 -0.408 0.000 2.259 1588 V HA 0.297 4.405 4.120 -0.019 0.000 0.267 1588 V C 1.073 176.908 176.094 -0.432 0.000 1.051 1588 V CA 0.231 62.394 62.300 -0.228 0.000 0.830 1588 V CB -0.075 31.756 31.823 0.012 0.000 1.080 1588 V HN 1.086 nan 8.190 nan 0.000 0.467 1589 A N 6.026 128.627 122.820 -0.366 0.000 1.903 1589 A HA -0.230 4.079 4.320 -0.019 0.000 0.219 1589 A C 2.239 179.841 177.584 0.029 0.000 1.191 1589 A CA 2.385 54.342 52.037 -0.133 0.000 0.638 1589 A CB -0.386 18.654 19.000 0.065 0.000 0.823 1589 A HN 0.890 nan 8.150 nan 0.000 0.451 1590 R N -1.209 119.317 120.500 0.043 0.000 2.237 1590 R HA -0.014 4.315 4.340 -0.019 0.000 0.219 1590 R C 1.824 178.183 176.300 0.097 0.000 1.080 1590 R CA 1.488 57.636 56.100 0.081 0.000 0.995 1590 R CB -0.303 30.078 30.300 0.134 0.000 0.875 1590 R HN 0.348 nan 8.270 nan 0.000 0.462 1591 R N -0.013 120.537 120.500 0.084 0.000 2.275 1591 R HA 0.106 4.435 4.340 -0.019 0.000 0.199 1591 R C -0.216 176.184 176.300 0.167 0.000 0.989 1591 R CA 0.346 56.508 56.100 0.103 0.000 1.016 1591 R CB 0.010 30.362 30.300 0.086 0.000 0.918 1591 R HN 0.165 nan 8.270 nan 0.000 0.473 1592 F N 1.390 121.393 119.950 0.089 0.000 2.404 1592 F HA 0.324 4.839 4.527 -0.019 0.000 0.345 1592 F C -0.612 175.267 175.800 0.132 0.000 1.110 1592 F CA -0.808 57.297 58.000 0.176 0.000 1.130 1592 F CB 0.773 39.994 39.000 0.369 0.000 1.129 1592 F HN -0.343 nan 8.300 nan 0.000 0.500 1593 K N 5.084 125.107 120.400 -0.627 0.000 2.425 1593 K HA 0.174 4.483 4.320 -0.019 0.000 0.259 1593 K C -0.133 176.026 176.600 -0.736 0.000 0.978 1593 K CA -0.549 55.460 56.287 -0.464 0.000 0.883 1593 K CB 1.223 33.583 32.500 -0.233 0.000 1.110 1593 K HN 0.794 nan 8.250 nan 0.000 0.436 1594 T N -0.672 113.582 114.554 -0.501 0.000 2.940 1594 T HA 0.276 4.615 4.350 -0.019 0.000 0.309 1594 T C 0.925 175.517 174.700 -0.179 0.000 1.056 1594 T CA 1.027 62.952 62.100 -0.291 0.000 1.137 1594 T CB 0.237 69.168 68.868 0.104 0.000 0.976 1594 T HN 0.825 nan 8.240 nan 0.000 0.547 1595 G N 2.896 111.615 108.800 -0.135 0.000 2.298 1595 G HA2 -0.214 3.734 3.960 -0.019 0.000 0.287 1595 G HA3 -0.214 3.734 3.960 -0.019 0.000 0.287 1595 G C 0.101 174.946 174.900 -0.092 0.000 1.075 1595 G CA 0.959 46.013 45.100 -0.076 0.000 0.960 1595 G HN 1.301 nan 8.290 nan 0.000 0.502 1596 Q N -1.725 117.999 119.800 -0.125 0.000 1.370 1596 Q HA 0.158 4.487 4.340 -0.019 0.000 0.143 1596 Q C -0.205 175.738 176.000 -0.096 0.000 0.648 1596 Q CA -0.030 55.713 55.803 -0.101 0.000 0.641 1596 Q CB 0.395 29.064 28.738 -0.115 0.000 1.126 1596 Q HN 0.663 nan 8.270 nan 0.000 0.340 1597 I N 3.062 123.549 120.570 -0.138 0.000 2.468 1597 I HA 0.291 4.450 4.170 -0.019 0.000 0.284 1597 I C -0.662 175.469 176.117 0.024 0.000 1.038 1597 I CA -1.063 60.208 61.300 -0.049 0.000 1.083 1597 I CB 1.579 39.540 38.000 -0.066 0.000 1.223 1597 I HN 0.148 nan 8.210 nan 0.000 0.443 1598 N N 4.592 123.334 118.700 0.070 0.000 2.347 1598 N HA -0.040 4.689 4.740 -0.019 0.000 0.278 1598 N C 1.453 177.040 175.510 0.129 0.000 1.367 1598 N CA 0.882 53.980 53.050 0.079 0.000 0.898 1598 N CB 1.003 39.549 38.487 0.098 0.000 1.203 1598 N HN 0.785 nan 8.380 nan 0.000 0.491 1599 G N 3.349 112.161 108.800 0.020 0.000 2.547 1599 G HA2 -0.341 3.608 3.960 -0.019 0.000 0.221 1599 G HA3 -0.341 3.608 3.960 -0.019 0.000 0.221 1599 G C 0.985 176.090 174.900 0.342 0.000 1.140 1599 G CA 1.057 46.120 45.100 -0.062 0.000 0.760 1599 G HN 0.726 nan 8.290 nan 0.000 0.583 1600 D N 0.530 121.062 120.400 0.221 0.000 2.144 1600 D HA -0.070 4.559 4.640 -0.019 0.000 0.199 1600 D C 2.633 179.054 176.300 0.202 0.000 0.984 1600 D CA 0.551 54.638 54.000 0.144 0.000 0.834 1600 D CB -0.169 40.650 40.800 0.032 0.000 0.955 1600 D HN 0.348 nan 8.370 nan 0.000 0.465 1601 L N 0.378 121.768 121.223 0.278 0.000 2.131 1601 L HA -0.155 4.173 4.340 -0.019 0.000 0.210 1601 L C 2.493 179.698 176.870 0.559 0.000 1.092 1601 L CA 0.406 55.523 54.840 0.461 0.000 0.759 1601 L CB -0.339 41.992 42.059 0.453 0.000 0.903 1601 L HN 0.062 nan 8.230 nan 0.000 0.435 1602 L N 0.129 121.645 121.223 0.489 0.000 2.056 1602 L HA -0.140 4.189 4.340 -0.019 0.000 0.207 1602 L C 2.325 179.481 176.870 0.476 0.000 1.078 1602 L CA 1.617 56.788 54.840 0.552 0.000 0.749 1602 L CB -0.292 42.142 42.059 0.625 0.000 0.901 1602 L HN 0.061 nan 8.230 nan 0.000 0.433 1603 I N -1.482 119.244 120.570 0.261 0.000 2.226 1603 I HA -0.324 3.834 4.170 -0.019 0.000 0.245 1603 I C 2.360 178.507 176.117 0.051 0.000 1.100 1603 I CA 1.480 62.657 61.300 -0.205 0.000 1.374 1603 I CB -0.548 37.087 38.000 -0.608 0.000 1.057 1603 I HN 0.329 nan 8.210 nan 0.000 0.413 1604 Y N 1.127 121.466 120.300 0.067 0.000 2.181 1604 Y HA -0.310 4.230 4.550 -0.018 0.000 0.288 1604 Y C 2.768 178.872 175.900 0.340 0.000 1.146 1604 Y CA 2.016 60.192 58.100 0.127 0.000 1.164 1604 Y CB -0.771 37.714 38.460 0.043 0.000 0.982 1604 Y HN 0.262 nan 8.280 nan 0.000 0.515 1605 H N -0.731 118.613 119.070 0.457 0.000 2.389 1605 H HA -0.087 4.457 4.556 -0.019 0.000 0.299 1605 H C 2.029 177.484 175.328 0.213 0.000 1.081 1605 H CA 2.118 58.344 56.048 0.296 0.000 1.345 1605 H CB -0.364 29.522 29.762 0.206 0.000 1.393 1605 H HN 0.165 nan 8.280 nan 0.000 0.520 1606 V N 0.256 120.200 119.914 0.050 0.000 2.379 1606 V HA -0.145 3.964 4.120 -0.019 0.000 0.245 1606 V C 2.516 178.550 176.094 -0.100 0.000 1.044 1606 V CA 1.319 63.527 62.300 -0.154 0.000 1.036 1606 V CB -0.642 31.105 31.823 -0.127 0.000 0.664 1606 V HN 0.377 nan 8.190 nan 0.000 0.453 1607 L N 0.070 121.343 121.223 0.083 0.000 1.989 1607 L HA -0.147 4.181 4.340 -0.019 0.000 0.211 1607 L C 2.195 179.025 176.870 -0.067 0.000 1.071 1607 L CA 2.029 56.966 54.840 0.162 0.000 0.749 1607 L CB -0.599 41.623 42.059 0.271 0.000 0.890 1607 L HN 0.204 nan 8.230 nan 0.000 0.431 1608 L N -1.027 120.132 121.223 -0.106 0.000 2.191 1608 L HA -0.170 4.159 4.340 -0.019 0.000 0.212 1608 L C 2.414 179.208 176.870 -0.126 0.000 1.103 1608 L CA 1.606 56.356 54.840 -0.151 0.000 0.769 1608 L CB -0.939 40.989 42.059 -0.218 0.000 0.908 1608 L HN 0.484 nan 8.230 nan 0.000 0.438 1609 T N -1.328 113.149 114.554 -0.129 0.000 3.081 1609 T HA 0.075 4.414 4.350 -0.019 0.000 0.255 1609 T C 1.633 176.292 174.700 -0.068 0.000 1.113 1609 T CA 0.412 62.496 62.100 -0.026 0.000 1.082 1609 T CB 0.192 69.082 68.868 0.037 0.000 0.939 1609 T HN 0.224 nan 8.240 nan 0.000 0.506 1610 L N -0.076 120.960 121.223 -0.311 0.000 2.408 1610 L HA 0.331 4.660 4.340 -0.019 0.000 0.215 1610 L C 2.553 178.959 176.870 -0.774 0.000 1.081 1610 L CA 0.226 54.685 54.840 -0.636 0.000 0.840 1610 L CB -0.320 41.250 42.059 -0.816 0.000 1.002 1610 L HN 0.186 nan 8.230 nan 0.000 0.468 1611 K N 1.401 121.288 120.400 -0.855 0.000 2.049 1611 K HA -0.250 4.058 4.320 -0.019 0.000 0.219 1611 K C -0.627 175.634 176.600 -0.566 0.000 1.056 1611 K CA 2.393 58.086 56.287 -0.990 0.000 0.946 1611 K CB -0.964 31.309 32.500 -0.379 0.000 0.723 1611 K HN 0.145 nan 8.250 nan 0.000 0.453 1612 P HA -0.125 nan 4.420 nan 0.000 0.221 1612 P C 0.257 177.351 177.300 -0.343 0.000 1.145 1612 P CA 1.328 64.265 63.100 -0.272 0.000 0.795 1612 P CB 0.037 31.552 31.700 -0.308 0.000 0.775 1613 Y N -3.121 117.082 120.300 -0.160 0.000 2.483 1613 Y HA 0.135 4.674 4.550 -0.018 0.000 0.258 1613 Y C 1.953 177.858 175.900 0.008 0.000 1.083 1613 Y CA -0.539 57.534 58.100 -0.045 0.000 1.283 1613 Y CB -1.195 37.286 38.460 0.035 0.000 1.178 1613 Y HN 0.049 nan 8.280 nan 0.000 0.515 1614 Y N -1.597 118.663 120.300 -0.068 0.000 2.688 1614 Y HA 0.314 4.853 4.550 -0.018 0.000 0.311 1614 Y C 1.654 177.755 175.900 0.335 0.000 1.185 1614 Y CA 0.023 58.106 58.100 -0.028 0.000 1.336 1614 Y CB -0.334 37.967 38.460 -0.264 0.000 1.015 1614 Y HN 0.070 nan 8.280 nan 0.000 0.522 1615 A N 0.503 123.650 122.820 0.544 0.000 2.238 1615 A HA 0.214 4.523 4.320 -0.019 0.000 0.210 1615 A C 0.529 178.221 177.584 0.179 0.000 1.179 1615 A CA -0.201 51.987 52.037 0.252 0.000 0.827 1615 A CB 0.027 19.053 19.000 0.043 0.000 0.856 1615 A HN 0.380 nan 8.150 nan 0.000 0.488 1616 K N -0.094 120.462 120.400 0.259 0.000 2.340 1616 K HA 0.524 4.833 4.320 -0.019 0.000 0.244 1616 K C -3.101 173.690 176.600 0.318 0.000 0.973 1616 K CA -2.447 53.971 56.287 0.219 0.000 0.828 1616 K CB 1.211 33.822 32.500 0.185 0.000 1.226 1616 K HN -0.179 nan 8.250 nan 0.000 0.437 1617 P HA -0.049 nan 4.420 nan 0.000 0.265 1617 P C -1.486 176.001 177.300 0.312 0.000 1.193 1617 P CA 0.284 63.503 63.100 0.197 0.000 0.765 1617 P CB 0.094 31.857 31.700 0.105 0.000 0.823 1618 Y N -0.890 119.486 120.300 0.126 0.000 2.655 1618 Y HA 0.707 5.245 4.550 -0.019 0.000 0.336 1618 Y C -0.790 175.186 175.900 0.127 0.000 1.154 1618 Y CA -1.270 56.933 58.100 0.171 0.000 1.055 1618 Y CB 1.465 40.076 38.460 0.251 0.000 1.295 1618 Y HN 0.284 nan 8.280 nan 0.000 0.465 1619 E N 1.582 121.944 120.200 0.270 0.000 2.312 1619 E HA 0.660 4.999 4.350 -0.019 0.000 0.267 1619 E C -1.546 175.179 176.600 0.208 0.000 0.894 1619 E CA -0.996 55.473 56.400 0.115 0.000 0.773 1619 E CB 3.323 33.117 29.700 0.156 0.000 1.241 1619 E HN 0.596 nan 8.360 nan 0.000 0.432 1620 I N 1.389 122.003 120.570 0.074 0.000 2.545 1620 I HA 0.301 4.460 4.170 -0.019 0.000 0.292 1620 I C -0.900 175.219 176.117 0.004 0.000 1.040 1620 I CA -1.063 60.284 61.300 0.078 0.000 1.068 1620 I CB 2.109 40.174 38.000 0.109 0.000 1.251 1620 I HN 0.169 nan 8.210 nan 0.000 0.424 1621 V N 6.657 126.491 119.914 -0.133 0.000 2.357 1621 V HA 0.317 4.426 4.120 -0.019 0.000 0.284 1621 V C -0.292 175.796 176.094 -0.010 0.000 1.018 1621 V CA -0.738 61.476 62.300 -0.142 0.000 0.841 1621 V CB 1.910 33.397 31.823 -0.560 0.000 0.991 1621 V HN 0.475 nan 8.190 nan 0.000 0.437 1622 V N 4.682 124.640 119.914 0.073 0.000 2.347 1622 V HA 0.508 4.617 4.120 -0.019 0.000 0.280 1622 V C -0.524 175.677 176.094 0.177 0.000 1.021 1622 V CA -0.309 62.082 62.300 0.152 0.000 0.847 1622 V CB 1.708 33.590 31.823 0.098 0.000 0.990 1622 V HN 0.933 nan 8.190 nan 0.000 0.444 1623 D N 5.442 125.964 120.400 0.204 0.000 2.380 1623 D HA 0.276 4.905 4.640 -0.019 0.000 0.230 1623 D C 0.590 176.995 176.300 0.176 0.000 1.154 1623 D CA -0.043 54.106 54.000 0.249 0.000 0.859 1623 D CB 1.223 42.166 40.800 0.239 0.000 1.045 1623 D HN 0.601 nan 8.370 nan 0.000 0.495 1624 L N 2.810 124.127 121.223 0.157 0.000 2.653 1624 L HA 0.126 4.455 4.340 -0.019 0.000 0.231 1624 L C 0.716 177.642 176.870 0.093 0.000 1.153 1624 L CA -0.101 54.802 54.840 0.105 0.000 0.933 1624 L CB -0.081 42.029 42.059 0.085 0.000 1.175 1624 L HN 0.287 nan 8.230 nan 0.000 0.473 1625 T N 0.489 115.123 114.554 0.133 0.000 2.800 1625 T HA -0.156 4.183 4.350 -0.019 0.000 0.283 1625 T C 0.963 175.760 174.700 0.161 0.000 0.999 1625 T CA 0.703 62.888 62.100 0.141 0.000 1.176 1625 T CB -0.316 68.680 68.868 0.213 0.000 0.973 1625 T HN 0.425 nan 8.240 nan 0.000 0.519 1626 H N 0.930 119.973 119.070 -0.044 0.000 2.822 1626 H HA -0.183 4.362 4.556 -0.017 0.000 0.295 1626 H C -0.261 174.989 175.328 -0.129 0.000 1.151 1626 H CA 0.839 56.798 56.048 -0.148 0.000 1.151 1626 H CB -1.192 28.463 29.762 -0.178 0.000 1.343 1626 H HN 0.601 nan 8.280 nan 0.000 0.382 1627 T N 0.229 114.723 114.554 -0.100 0.000 2.814 1627 T HA 0.469 4.808 4.350 -0.019 0.000 0.297 1627 T C 0.983 175.497 174.700 -0.311 0.000 0.956 1627 T CA 0.326 62.348 62.100 -0.129 0.000 1.123 1627 T CB 1.697 70.584 68.868 0.031 0.000 0.902 1627 T HN 0.537 nan 8.240 nan 0.000 0.528 1628 G N 2.874 111.297 108.800 -0.628 0.000 3.022 1628 G HA2 0.577 4.525 3.960 -0.019 0.000 0.284 1628 G HA3 0.577 4.525 3.960 -0.019 0.000 0.284 1628 G C -1.998 171.899 174.900 -1.672 0.000 1.375 1628 G CA -1.345 43.028 45.100 -1.212 0.000 0.902 1628 G HN 0.318 nan 8.290 nan 0.000 0.538 1629 P HA -0.156 nan 4.420 nan 0.000 0.218 1629 P C 1.813 178.932 177.300 -0.302 0.000 1.146 1629 P CA 2.077 64.738 63.100 -0.732 0.000 0.813 1629 P CB 0.030 31.561 31.700 -0.281 0.000 0.778 1630 S N -1.196 114.324 115.700 -0.301 0.000 2.555 1630 S HA -0.034 4.425 4.470 -0.019 0.000 0.230 1630 S C 1.144 175.696 174.600 -0.081 0.000 0.978 1630 S CA 0.580 58.694 58.200 -0.142 0.000 0.934 1630 S CB -1.242 61.879 63.200 -0.131 0.000 0.766 1630 S HN 0.264 nan 8.310 nan 0.000 0.533 1631 N N 1.072 119.717 118.700 -0.091 0.000 2.200 1631 N HA 0.163 4.892 4.740 -0.019 0.000 0.224 1631 N C 0.006 175.714 175.510 0.329 0.000 1.179 1631 N CA -0.517 52.612 53.050 0.131 0.000 0.877 1631 N CB 0.481 38.998 38.487 0.050 0.000 1.072 1631 N HN 0.500 nan 8.380 nan 0.000 0.519 1632 R N 0.607 121.280 120.500 0.289 0.000 2.641 1632 R HA 0.154 4.482 4.340 -0.019 0.000 0.269 1632 R C -0.926 175.828 176.300 0.757 0.000 1.074 1632 R CA -0.134 56.251 56.100 0.475 0.000 1.133 1632 R CB 0.358 31.053 30.300 0.657 0.000 1.029 1632 R HN -0.039 nan 8.270 nan 0.000 0.488 1633 F N 2.110 122.282 119.950 0.371 0.000 2.411 1633 F HA 0.259 4.774 4.527 -0.019 0.000 0.355 1633 F C 0.778 176.881 175.800 0.505 0.000 1.117 1633 F CA -0.975 57.315 58.000 0.484 0.000 1.139 1633 F CB 1.419 40.609 39.000 0.316 0.000 1.120 1633 F HN 0.372 nan 8.300 nan 0.000 0.493 1634 K N 1.830 122.594 120.400 0.606 0.000 2.276 1634 K HA 0.082 4.391 4.320 -0.019 0.000 0.259 1634 K C 1.188 178.016 176.600 0.379 0.000 1.001 1634 K CA -0.229 56.334 56.287 0.460 0.000 0.927 1634 K CB 0.727 33.431 32.500 0.340 0.000 0.969 1634 K HN 0.614 nan 8.250 nan 0.000 0.490 1635 T N 1.434 116.179 114.554 0.318 0.000 2.624 1635 T HA -0.199 4.140 4.350 -0.019 0.000 0.268 1635 T C 1.089 175.888 174.700 0.165 0.000 1.041 1635 T CA 1.848 64.077 62.100 0.214 0.000 1.159 1635 T CB -0.232 68.775 68.868 0.230 0.000 0.863 1635 T HN 0.578 nan 8.240 nan 0.000 0.434 1636 D N 0.004 120.515 120.400 0.185 0.000 2.219 1636 D HA -0.007 4.622 4.640 -0.019 0.000 0.205 1636 D C 1.741 178.165 176.300 0.205 0.000 0.970 1636 D CA 0.584 54.676 54.000 0.153 0.000 0.851 1636 D CB -0.336 40.545 40.800 0.135 0.000 0.943 1636 D HN 0.342 nan 8.370 nan 0.000 0.488 1637 F N 1.415 121.433 119.950 0.114 0.000 2.187 1637 F HA -0.046 4.470 4.527 -0.019 0.000 0.295 1637 F C 2.039 177.979 175.800 0.234 0.000 1.091 1637 F CA 0.421 58.493 58.000 0.120 0.000 1.308 1637 F CB -0.303 38.754 39.000 0.094 0.000 1.030 1637 F HN -0.148 nan 8.300 nan 0.000 0.487 1638 L N -0.578 120.799 121.223 0.257 0.000 2.131 1638 L HA -0.135 4.194 4.340 -0.019 0.000 0.210 1638 L C 2.409 179.404 176.870 0.208 0.000 1.092 1638 L CA 2.031 57.023 54.840 0.255 0.000 0.759 1638 L CB -1.200 40.980 42.059 0.201 0.000 0.903 1638 L HN 0.190 nan 8.230 nan 0.000 0.435 1639 S N -0.781 114.972 115.700 0.088 0.000 2.357 1639 S HA -0.193 4.266 4.470 -0.019 0.000 0.221 1639 S C 2.078 176.729 174.600 0.084 0.000 1.031 1639 S CA 1.278 59.486 58.200 0.014 0.000 0.982 1639 S CB -0.232 62.956 63.200 -0.019 0.000 0.853 1639 S HN 0.515 nan 8.310 nan 0.000 0.458 1640 K N -0.758 119.653 120.400 0.018 0.000 2.211 1640 K HA -0.147 4.162 4.320 -0.019 0.000 0.204 1640 K C 1.444 177.938 176.600 -0.176 0.000 1.047 1640 K CA 1.366 57.593 56.287 -0.100 0.000 0.935 1640 K CB -0.233 32.166 32.500 -0.168 0.000 0.728 1640 K HN 0.462 nan 8.250 nan 0.000 0.452 1641 W N -0.425 120.766 121.300 -0.181 0.000 2.611 1641 W HA -0.016 4.633 4.660 -0.019 0.000 0.251 1641 W C 1.041 177.608 176.519 0.080 0.000 1.265 1641 W CA 0.581 57.829 57.345 -0.160 0.000 1.295 1641 W CB 0.020 29.391 29.460 -0.148 0.000 1.129 1641 W HN 0.032 nan 8.180 nan 0.000 0.630 1642 F N -2.257 117.763 119.950 0.118 0.000 2.721 1642 F HA 0.078 4.594 4.527 -0.018 0.000 0.301 1642 F C 1.438 177.198 175.800 -0.067 0.000 1.096 1642 F CA 0.221 58.249 58.000 0.047 0.000 1.308 1642 F CB 0.226 39.203 39.000 -0.038 0.000 1.086 1642 F HN -0.351 nan 8.300 nan 0.000 0.587 1643 V N -1.678 118.290 119.914 0.090 0.000 3.502 1643 V HA 0.052 4.161 4.120 -0.019 0.000 0.288 1643 V C 1.328 177.375 176.094 -0.078 0.000 1.461 1643 V CA 0.339 62.635 62.300 -0.006 0.000 1.029 1643 V CB 0.903 32.710 31.823 -0.026 0.000 0.843 1643 V HN 0.034 nan 8.190 nan 0.000 0.438 1644 V N -0.493 119.295 119.914 -0.211 0.000 3.174 1644 V HA 0.194 4.303 4.120 -0.019 0.000 0.254 1644 V C 0.735 176.589 176.094 -0.401 0.000 1.120 1644 V CA 0.858 62.911 62.300 -0.412 0.000 1.114 1644 V CB -0.323 31.056 31.823 -0.740 0.000 0.756 1644 V HN 0.338 nan 8.190 nan 0.000 0.467 1645 F N 0.341 120.263 119.950 -0.048 0.000 2.399 1645 F HA 0.541 5.057 4.527 -0.019 0.000 0.328 1645 F C -2.055 173.651 175.800 -0.155 0.000 1.084 1645 F CA -3.385 54.511 58.000 -0.174 0.000 1.053 1645 F CB -0.097 38.629 39.000 -0.456 0.000 1.209 1645 F HN -0.126 nan 8.300 nan 0.000 0.502 1646 P HA 0.127 nan 4.420 nan 0.000 0.268 1646 P C 0.807 177.809 177.300 -0.496 0.000 1.204 1646 P CA 0.270 63.071 63.100 -0.498 0.000 0.768 1646 P CB 0.788 31.844 31.700 -1.074 0.000 0.842 1647 G N 3.251 111.943 108.800 -0.180 0.000 2.624 1647 G HA2 -0.344 3.604 3.960 -0.019 0.000 0.221 1647 G HA3 -0.344 3.604 3.960 -0.019 0.000 0.221 1647 G C 1.175 176.073 174.900 -0.003 0.000 1.169 1647 G CA 1.237 46.342 45.100 0.007 0.000 0.771 1647 G HN 0.634 nan 8.290 nan 0.000 0.598 1648 F N 1.248 121.205 119.950 0.012 0.000 2.202 1648 F HA 0.151 4.667 4.527 -0.019 0.000 0.301 1648 F C 2.713 178.488 175.800 -0.042 0.000 1.082 1648 F CA 0.735 58.727 58.000 -0.015 0.000 1.313 1648 F CB -1.001 37.972 39.000 -0.044 0.000 1.024 1648 F HN 0.233 nan 8.300 nan 0.000 0.495 1649 A N 0.023 122.462 122.820 -0.635 0.000 2.024 1649 A HA -0.148 4.161 4.320 -0.019 0.000 0.220 1649 A C 1.900 179.302 177.584 -0.303 0.000 1.164 1649 A CA 1.658 53.401 52.037 -0.491 0.000 0.643 1649 A CB -1.330 17.066 19.000 -1.007 0.000 0.806 1649 A HN 0.581 nan 8.150 nan 0.000 0.451 1650 Y N 0.122 120.325 120.300 -0.162 0.000 2.231 1650 Y HA -0.084 4.455 4.550 -0.018 0.000 0.294 1650 Y C 2.227 178.054 175.900 -0.122 0.000 1.120 1650 Y CA 1.048 59.064 58.100 -0.140 0.000 1.141 1650 Y CB -0.265 38.121 38.460 -0.124 0.000 1.022 1650 Y HN 0.248 nan 8.280 nan 0.000 0.523 1651 D N -0.004 120.459 120.400 0.105 0.000 2.149 1651 D HA -0.174 4.455 4.640 -0.019 0.000 0.198 1651 D C 1.337 177.637 176.300 -0.001 0.000 0.990 1651 D CA 1.135 55.166 54.000 0.051 0.000 0.839 1651 D CB -0.434 40.416 40.800 0.082 0.000 0.948 1651 D HN 0.332 nan 8.370 nan 0.000 0.460 1652 N N 0.330 119.037 118.700 0.012 0.000 2.573 1652 N HA -0.056 4.673 4.740 -0.019 0.000 0.187 1652 N C 0.066 175.390 175.510 -0.311 0.000 1.107 1652 N CA 0.083 53.125 53.050 -0.012 0.000 0.918 1652 N CB 0.294 38.907 38.487 0.211 0.000 0.966 1652 N HN 0.050 nan 8.380 nan 0.000 0.448 1653 V N 1.820 121.463 119.914 -0.451 0.000 2.364 1653 V HA 0.012 4.121 4.120 -0.019 0.000 0.252 1653 V C 1.192 177.085 176.094 -0.334 0.000 1.075 1653 V CA 0.127 62.037 62.300 -0.650 0.000 1.033 1653 V CB 0.473 32.002 31.823 -0.489 0.000 1.116 1653 V HN 0.169 nan 8.190 nan 0.000 0.488 1654 S N 3.353 118.889 115.700 -0.274 0.000 2.402 1654 S HA 0.189 4.647 4.470 -0.019 0.000 0.229 1654 S C 0.774 175.275 174.600 -0.164 0.000 1.021 1654 S CA 1.012 59.125 58.200 -0.145 0.000 0.974 1654 S CB 0.113 63.274 63.200 -0.065 0.000 0.800 1654 S HN 1.005 nan 8.310 nan 0.000 0.484 1655 A N 0.157 122.838 122.820 -0.232 0.000 2.594 1655 A HA 0.616 4.925 4.320 -0.019 0.000 0.296 1655 A C -1.564 175.754 177.584 -0.444 0.000 1.061 1655 A CA -0.582 51.237 52.037 -0.363 0.000 0.689 1655 A CB 1.181 19.904 19.000 -0.462 0.000 1.280 1655 A HN 0.035 nan 8.150 nan 0.000 0.406 1656 V N 2.373 121.978 119.914 -0.515 0.000 2.376 1656 V HA 0.406 4.515 4.120 -0.019 0.000 0.287 1656 V C -1.313 174.459 176.094 -0.537 0.000 1.015 1656 V CA -0.349 61.709 62.300 -0.404 0.000 0.834 1656 V CB 0.689 32.349 31.823 -0.273 0.000 1.001 1656 V HN 0.729 nan 8.190 nan 0.000 0.428 1657 Y N 4.775 124.971 120.300 -0.173 0.000 2.313 1657 Y HA 0.607 5.146 4.550 -0.017 0.000 0.332 1657 Y C 0.315 176.112 175.900 -0.171 0.000 1.071 1657 Y CA -0.605 57.384 58.100 -0.185 0.000 1.169 1657 Y CB 1.209 39.561 38.460 -0.180 0.000 1.192 1657 Y HN 0.453 nan 8.280 nan 0.000 0.487 1658 I N 4.300 124.798 120.570 -0.121 0.000 2.382 1658 I HA 0.190 4.349 4.170 -0.019 0.000 0.285 1658 I C -1.110 175.037 176.117 0.050 0.000 1.007 1658 I CA -0.739 60.466 61.300 -0.158 0.000 1.142 1658 I CB 0.861 38.496 38.000 -0.609 0.000 1.289 1658 I HN 0.563 nan 8.210 nan 0.000 0.453 1659 Y N 6.496 126.814 120.300 0.031 0.000 2.341 1659 Y HA 0.328 4.868 4.550 -0.017 0.000 0.337 1659 Y C 0.744 176.707 175.900 0.105 0.000 1.014 1659 Y CA -0.431 57.720 58.100 0.085 0.000 1.111 1659 Y CB 1.032 39.544 38.460 0.087 0.000 1.194 1659 Y HN 0.669 nan 8.280 nan 0.000 0.462 1660 N N 2.831 121.146 118.700 -0.641 0.000 2.758 1660 N HA -0.291 4.438 4.740 -0.019 0.000 0.248 1660 N C -0.781 174.681 175.510 -0.080 0.000 1.076 1660 N CA 0.251 53.058 53.050 -0.405 0.000 0.696 1660 N CB -0.994 37.266 38.487 -0.380 0.000 0.979 1660 N HN 0.573 nan 8.380 nan 0.000 0.550 1661 C N 1.502 120.820 119.300 0.030 0.000 2.657 1661 C HA 0.181 4.629 4.460 -0.019 0.000 0.420 1661 C C 0.810 175.852 174.990 0.087 0.000 1.323 1661 C CA 0.017 59.107 59.018 0.120 0.000 1.894 1661 C CB -0.705 27.198 27.740 0.271 0.000 2.681 1661 C HN 0.599 nan 8.230 nan 0.000 0.613 1662 N N 2.861 121.619 118.700 0.097 0.000 2.966 1662 N HA 0.297 5.026 4.740 -0.019 0.000 0.314 1662 N C 0.481 176.053 175.510 0.103 0.000 1.397 1662 N CA -0.659 52.441 53.050 0.083 0.000 0.776 1662 N CB 1.268 39.786 38.487 0.052 0.000 1.576 1662 N HN 0.497 nan 8.380 nan 0.000 0.592 1663 S N -0.422 115.341 115.700 0.104 0.000 2.370 1663 S HA -0.168 4.291 4.470 -0.019 0.000 0.226 1663 S C 1.216 175.884 174.600 0.114 0.000 1.033 1663 S CA 1.319 59.581 58.200 0.103 0.000 1.011 1663 S CB -0.582 62.689 63.200 0.119 0.000 0.852 1663 S HN 0.702 nan 8.310 nan 0.000 0.457 1664 W N 1.964 123.274 121.300 0.017 0.000 2.381 1664 W HA -0.078 4.571 4.660 -0.019 0.000 0.301 1664 W C 1.956 178.523 176.519 0.081 0.000 1.205 1664 W CA 0.764 58.129 57.345 0.032 0.000 1.285 1664 W CB -0.462 28.991 29.460 -0.011 0.000 1.133 1664 W HN -0.011 nan 8.180 nan 0.000 0.521 1665 V N 1.383 121.374 119.914 0.128 0.000 2.427 1665 V HA -0.289 3.819 4.120 -0.019 0.000 0.248 1665 V C 2.527 178.584 176.094 -0.063 0.000 1.051 1665 V CA 2.279 64.560 62.300 -0.031 0.000 1.048 1665 V CB -0.965 30.940 31.823 0.137 0.000 0.666 1665 V HN 0.248 nan 8.190 nan 0.000 0.456 1666 R N 0.249 120.740 120.500 -0.016 0.000 2.081 1666 R HA -0.239 4.090 4.340 -0.019 0.000 0.235 1666 R C 2.280 178.539 176.300 -0.068 0.000 1.131 1666 R CA 2.113 58.206 56.100 -0.012 0.000 0.960 1666 R CB -0.217 30.081 30.300 -0.003 0.000 0.856 1666 R HN 0.461 nan 8.270 nan 0.000 0.436 1667 E N -0.292 119.819 120.200 -0.149 0.000 2.106 1667 E HA -0.209 4.130 4.350 -0.019 0.000 0.192 1667 E C 1.630 178.098 176.600 -0.221 0.000 0.984 1667 E CA 1.301 57.591 56.400 -0.182 0.000 0.806 1667 E CB -0.442 29.128 29.700 -0.216 0.000 0.750 1667 E HN 0.506 nan 8.360 nan 0.000 0.458 1668 Y N 0.142 120.110 120.300 -0.552 0.000 2.207 1668 Y HA -0.223 4.316 4.550 -0.018 0.000 0.287 1668 Y C 2.362 178.231 175.900 -0.053 0.000 1.156 1668 Y CA 2.127 59.975 58.100 -0.420 0.000 1.182 1668 Y CB -0.531 37.438 38.460 -0.818 0.000 0.979 1668 Y HN 0.025 nan 8.280 nan 0.000 0.521 1669 T N -0.054 114.530 114.554 0.049 0.000 2.904 1669 T HA -0.115 4.223 4.350 -0.019 0.000 0.267 1669 T C 1.759 176.449 174.700 -0.015 0.000 1.059 1669 T CA 1.576 63.714 62.100 0.064 0.000 1.137 1669 T CB -0.073 68.861 68.868 0.110 0.000 0.879 1669 T HN 0.343 nan 8.240 nan 0.000 0.467 1670 K N -0.393 119.986 120.400 -0.035 0.000 2.062 1670 K HA -0.021 4.288 4.320 -0.019 0.000 0.205 1670 K C 2.003 178.565 176.600 -0.062 0.000 1.051 1670 K CA 1.057 57.319 56.287 -0.041 0.000 0.941 1670 K CB -0.264 32.216 32.500 -0.034 0.000 0.719 1670 K HN 0.324 nan 8.250 nan 0.000 0.440 1671 Y N 0.924 121.081 120.300 -0.238 0.000 2.224 1671 Y HA -0.198 4.341 4.550 -0.019 0.000 0.289 1671 Y C 1.593 177.234 175.900 -0.432 0.000 1.146 1671 Y CA 1.581 59.478 58.100 -0.339 0.000 1.182 1671 Y CB 0.113 38.314 38.460 -0.431 0.000 0.983 1671 Y HN 0.161 nan 8.280 nan 0.000 0.524 1672 H N -0.074 118.778 119.070 -0.362 0.000 2.505 1672 H HA 0.090 4.635 4.556 -0.019 0.000 0.289 1672 H C 1.752 176.920 175.328 -0.267 0.000 1.052 1672 H CA 0.471 56.274 56.048 -0.409 0.000 1.156 1672 H CB 0.034 29.508 29.762 -0.480 0.000 1.507 1672 H HN 0.578 nan 8.280 nan 0.000 0.548 1673 E N 1.763 121.885 120.200 -0.130 0.000 2.164 1673 E HA -0.294 4.045 4.350 -0.019 0.000 0.206 1673 E C 2.238 178.780 176.600 -0.097 0.000 1.032 1673 E CA 1.384 57.730 56.400 -0.089 0.000 0.832 1673 E CB 0.133 29.779 29.700 -0.090 0.000 0.742 1673 E HN 0.348 nan 8.360 nan 0.000 0.460 1674 R N 0.068 120.490 120.500 -0.130 0.000 2.091 1674 R HA -0.122 4.207 4.340 -0.019 0.000 0.238 1674 R C 2.253 178.468 176.300 -0.142 0.000 1.136 1674 R CA 1.512 57.536 56.100 -0.126 0.000 0.959 1674 R CB -0.142 30.076 30.300 -0.137 0.000 0.856 1674 R HN 0.265 nan 8.270 nan 0.000 0.437 1675 L N 0.501 121.627 121.223 -0.162 0.000 2.591 1675 L HA 0.059 4.388 4.340 -0.019 0.000 0.228 1675 L C 1.158 177.831 176.870 -0.329 0.000 1.133 1675 L CA 0.185 54.860 54.840 -0.274 0.000 0.880 1675 L CB 0.217 42.106 42.059 -0.283 0.000 1.033 1675 L HN 0.243 nan 8.230 nan 0.000 0.450 1676 L N -1.671 119.465 121.223 -0.145 0.000 2.808 1676 L HA 0.087 4.416 4.340 -0.019 0.000 0.246 1676 L C 2.203 179.078 176.870 0.008 0.000 1.153 1676 L CA -0.050 54.773 54.840 -0.028 0.000 0.956 1676 L CB 0.075 42.161 42.059 0.045 0.000 1.270 1676 L HN 0.077 nan 8.230 nan 0.000 0.528 1677 T N 0.716 115.247 114.554 -0.039 0.000 2.649 1677 T HA -0.244 4.095 4.350 -0.019 0.000 0.268 1677 T C 1.760 176.470 174.700 0.018 0.000 1.036 1677 T CA 2.205 64.294 62.100 -0.019 0.000 1.157 1677 T CB -0.211 68.631 68.868 -0.043 0.000 0.861 1677 T HN 0.527 nan 8.240 nan 0.000 0.445 1678 G N -0.105 108.721 108.800 0.044 0.000 2.708 1678 G HA2 0.134 4.083 3.960 -0.019 0.000 0.210 1678 G HA3 0.134 4.083 3.960 -0.019 0.000 0.210 1678 G C 1.335 176.287 174.900 0.086 0.000 1.141 1678 G CA 0.326 45.468 45.100 0.070 0.000 0.788 1678 G HN 0.578 nan 8.290 nan 0.000 0.531 1679 L N -0.417 120.863 121.223 0.096 0.000 2.537 1679 L HA 0.204 4.532 4.340 -0.019 0.000 0.224 1679 L C 1.338 178.251 176.870 0.071 0.000 1.065 1679 L CA -0.148 54.744 54.840 0.088 0.000 0.860 1679 L CB 0.001 42.130 42.059 0.117 0.000 1.086 1679 L HN 0.182 nan 8.230 nan 0.000 0.482 1680 K N 1.220 121.656 120.400 0.060 0.000 2.447 1680 K HA 0.239 4.548 4.320 -0.019 0.000 0.281 1680 K C 0.904 177.526 176.600 0.037 0.000 1.031 1680 K CA 0.569 56.885 56.287 0.048 0.000 1.019 1680 K CB 0.425 32.940 32.500 0.025 0.000 0.918 1680 K HN 0.155 nan 8.250 nan 0.000 0.476 1681 G N 1.639 110.464 108.800 0.042 0.000 2.155 1681 G HA2 -0.336 3.613 3.960 -0.019 0.000 0.257 1681 G HA3 -0.336 3.613 3.960 -0.019 0.000 0.257 1681 G C 0.086 175.005 174.900 0.031 0.000 0.983 1681 G CA 0.416 45.534 45.100 0.030 0.000 0.676 1681 G HN 0.856 nan 8.290 nan 0.000 0.528 1682 S N -0.312 115.411 115.700 0.038 0.000 2.528 1682 S HA 0.421 4.880 4.470 -0.019 0.000 0.277 1682 S C 1.711 176.321 174.600 0.016 0.000 1.297 1682 S CA 0.351 58.563 58.200 0.021 0.000 1.052 1682 S CB 0.675 63.882 63.200 0.011 0.000 0.917 1682 S HN 0.386 nan 8.310 nan 0.000 0.492 1683 K N 3.398 123.800 120.400 0.004 0.000 2.283 1683 K HA -0.017 4.292 4.320 -0.019 0.000 0.202 1683 K C 1.697 178.283 176.600 -0.024 0.000 1.048 1683 K CA 0.935 57.224 56.287 0.003 0.000 0.948 1683 K CB -0.013 32.489 32.500 0.003 0.000 0.742 1683 K HN 0.566 nan 8.250 nan 0.000 0.458 1684 R N 0.517 120.986 120.500 -0.052 0.000 2.299 1684 R HA 0.128 4.457 4.340 -0.019 0.000 0.197 1684 R C 0.178 176.371 176.300 -0.179 0.000 0.971 1684 R CA 0.208 56.239 56.100 -0.114 0.000 1.030 1684 R CB 0.123 30.353 30.300 -0.115 0.000 0.932 1684 R HN 0.037 nan 8.270 nan 0.000 0.477 1685 L N 1.560 122.709 121.223 -0.123 0.000 2.257 1685 L HA 0.312 4.641 4.340 -0.019 0.000 0.290 1685 L C -0.635 176.148 176.870 -0.145 0.000 1.044 1685 L CA -0.658 54.071 54.840 -0.185 0.000 0.810 1685 L CB 1.644 43.643 42.059 -0.100 0.000 1.193 1685 L HN -0.155 nan 8.230 nan 0.000 0.425 1686 V N 4.052 123.805 119.914 -0.268 0.000 2.350 1686 V HA 0.318 4.426 4.120 -0.019 0.000 0.285 1686 V C -0.188 175.859 176.094 -0.079 0.000 1.014 1686 V CA -0.478 61.768 62.300 -0.090 0.000 0.831 1686 V CB 1.182 32.947 31.823 -0.097 0.000 1.000 1686 V HN 0.366 nan 8.190 nan 0.000 0.433 1687 F N 5.234 125.208 119.950 0.040 0.000 2.445 1687 F HA 0.448 4.964 4.527 -0.019 0.000 0.359 1687 F C 0.410 176.274 175.800 0.107 0.000 1.101 1687 F CA -0.298 57.741 58.000 0.065 0.000 1.177 1687 F CB 0.737 39.761 39.000 0.041 0.000 1.110 1687 F HN 0.222 nan 8.300 nan 0.000 0.522 1688 I N 4.011 124.734 120.570 0.256 0.000 2.377 1688 I HA 0.147 4.305 4.170 -0.019 0.000 0.293 1688 I C 0.696 176.967 176.117 0.257 0.000 0.987 1688 I CA -0.395 61.057 61.300 0.254 0.000 1.185 1688 I CB 1.497 39.658 38.000 0.267 0.000 1.341 1688 I HN 0.618 nan 8.210 nan 0.000 0.455 1689 D N 3.966 124.512 120.400 0.244 0.000 2.144 1689 D HA 0.003 4.632 4.640 -0.019 0.000 0.207 1689 D C 0.552 176.990 176.300 0.230 0.000 0.970 1689 D CA 1.252 55.371 54.000 0.200 0.000 0.853 1689 D CB 0.570 41.483 40.800 0.187 0.000 1.007 1689 D HN 0.685 nan 8.370 nan 0.000 0.469 1690 C N -1.272 118.191 119.300 0.272 0.000 2.889 1690 C HA 0.518 4.967 4.460 -0.019 0.000 0.307 1690 C C -1.856 173.275 174.990 0.236 0.000 1.251 1690 C CA -1.886 57.308 59.018 0.294 0.000 1.593 1690 C CB 1.855 29.690 27.740 0.158 0.000 2.104 1690 C HN -0.045 nan 8.230 nan 0.000 0.476 1691 P HA -0.008 nan 4.420 nan 0.000 0.218 1691 P C 1.627 178.921 177.300 -0.010 0.000 1.146 1691 P CA 2.523 65.585 63.100 -0.063 0.000 0.820 1691 P CB -0.026 31.622 31.700 -0.086 0.000 0.778 1692 G N 0.261 109.085 108.800 0.040 0.000 2.414 1692 G HA2 -0.210 3.739 3.960 -0.019 0.000 0.215 1692 G HA3 -0.210 3.739 3.960 -0.019 0.000 0.215 1692 G C 1.480 176.419 174.900 0.064 0.000 1.188 1692 G CA 0.578 45.704 45.100 0.044 0.000 0.783 1692 G HN 0.176 nan 8.290 nan 0.000 0.537 1693 K N 0.133 120.590 120.400 0.096 0.000 2.209 1693 K HA -0.006 4.302 4.320 -0.019 0.000 0.204 1693 K C 2.313 178.979 176.600 0.109 0.000 1.048 1693 K CA 0.585 56.953 56.287 0.135 0.000 0.940 1693 K CB -0.503 32.093 32.500 0.160 0.000 0.729 1693 K HN 0.399 nan 8.250 nan 0.000 0.451 1694 L N 0.838 122.068 121.223 0.011 0.000 2.095 1694 L HA 0.059 4.388 4.340 -0.019 0.000 0.204 1694 L C 2.171 178.976 176.870 -0.109 0.000 1.080 1694 L CA 1.635 56.388 54.840 -0.145 0.000 0.759 1694 L CB -0.716 41.251 42.059 -0.153 0.000 0.914 1694 L HN 0.089 nan 8.230 nan 0.000 0.439 1695 A N -0.577 122.223 122.820 -0.034 0.000 1.978 1695 A HA -0.227 4.082 4.320 -0.019 0.000 0.220 1695 A C 2.124 179.718 177.584 0.017 0.000 1.170 1695 A CA 1.769 53.796 52.037 -0.017 0.000 0.636 1695 A CB -0.658 18.340 19.000 -0.003 0.000 0.810 1695 A HN 0.639 nan 8.150 nan 0.000 0.448 1696 E N -1.028 119.218 120.200 0.076 0.000 2.118 1696 E HA -0.239 4.100 4.350 -0.019 0.000 0.195 1696 E C 1.669 178.279 176.600 0.016 0.000 0.992 1696 E CA 1.586 58.025 56.400 0.064 0.000 0.804 1696 E CB -0.253 29.503 29.700 0.093 0.000 0.741 1696 E HN 0.839 nan 8.360 nan 0.000 0.458 1697 H N -0.667 118.330 119.070 -0.121 0.000 2.535 1697 H HA 0.179 4.723 4.556 -0.019 0.000 0.273 1697 H C 0.503 175.738 175.328 -0.155 0.000 0.983 1697 H CA 0.362 56.327 56.048 -0.138 0.000 1.238 1697 H CB 0.137 29.748 29.762 -0.252 0.000 1.412 1697 H HN 0.042 nan 8.280 nan 0.000 0.562 1698 I N 0.730 121.276 120.570 -0.040 0.000 2.566 1698 I HA 0.037 4.196 4.170 -0.019 0.000 0.303 1698 I C 0.747 176.831 176.117 -0.055 0.000 0.983 1698 I CA -1.024 60.240 61.300 -0.060 0.000 1.235 1698 I CB 1.173 39.133 38.000 -0.067 0.000 1.386 1698 I HN 0.107 nan 8.210 nan 0.000 0.494 1699 E N 5.889 126.054 120.200 -0.058 0.000 3.072 1699 E HA -0.226 4.113 4.350 -0.019 0.000 0.241 1699 E C -0.076 176.510 176.600 -0.023 0.000 0.962 1699 E CA 0.612 56.959 56.400 -0.088 0.000 0.955 1699 E CB -0.048 29.641 29.700 -0.018 0.000 0.899 1699 E HN 0.521 nan 8.360 nan 0.000 0.547 1700 H N 3.932 122.998 119.070 -0.007 0.000 2.404 1700 H HA -0.231 4.313 4.556 -0.019 0.000 0.323 1700 H C -0.181 175.142 175.328 -0.008 0.000 1.029 1700 H CA 1.328 57.371 56.048 -0.007 0.000 1.111 1700 H CB -1.296 28.461 29.762 -0.007 0.000 1.524 1700 H HN 0.704 nan 8.280 nan 0.000 0.394 1701 E N -1.083 119.149 120.200 0.054 0.000 2.260 1701 E HA -0.261 4.078 4.350 -0.019 0.000 0.204 1701 E C 0.173 176.789 176.600 0.026 0.000 1.319 1701 E CA 0.572 56.992 56.400 0.033 0.000 0.679 1701 E CB -0.708 29.015 29.700 0.039 0.000 1.158 1701 E HN 0.526 nan 8.360 nan 0.000 0.376 1702 Q N 1.523 121.333 119.800 0.017 0.000 2.647 1702 Q HA 0.137 4.466 4.340 -0.019 0.000 0.400 1702 Q C -0.614 175.387 176.000 0.003 0.000 0.959 1702 Q CA -0.433 55.376 55.803 0.010 0.000 1.079 1702 Q CB 0.486 29.236 28.738 0.020 0.000 1.351 1702 Q HN 0.375 nan 8.270 nan 0.000 0.411 1703 Q N 0.244 120.040 119.800 -0.007 0.000 2.364 1703 Q HA 0.207 4.536 4.340 -0.019 0.000 0.267 1703 Q C -0.410 175.574 176.000 -0.027 0.000 0.999 1703 Q CA 0.170 55.979 55.803 0.010 0.000 0.886 1703 Q CB 0.898 29.617 28.738 -0.031 0.000 1.243 1703 Q HN -0.048 nan 8.270 nan 0.000 0.415 1704 K N 2.971 123.346 120.400 -0.041 0.000 3.167 1704 K HA 0.310 4.619 4.320 -0.019 0.000 0.208 1704 K C -0.598 175.651 176.600 -0.585 0.000 1.159 1704 K CA -0.243 55.869 56.287 -0.291 0.000 1.018 1704 K CB 0.133 32.460 32.500 -0.289 0.000 0.927 1704 K HN 0.683 nan 8.250 nan 0.000 0.476 1705 L N 1.952 122.989 121.223 -0.310 0.000 2.467 1705 L HA 0.099 4.428 4.340 -0.019 0.000 0.270 1705 L C -1.877 174.895 176.870 -0.164 0.000 1.205 1705 L CA -1.492 53.221 54.840 -0.212 0.000 0.828 1705 L CB -0.044 41.914 42.059 -0.169 0.000 1.101 1705 L HN -0.030 nan 8.230 nan 0.000 0.479 1706 P HA -0.056 nan 4.420 nan 0.000 0.265 1706 P C -0.044 177.216 177.300 -0.067 0.000 1.187 1706 P CA 0.105 63.172 63.100 -0.054 0.000 0.766 1706 P CB 0.730 32.450 31.700 0.032 0.000 0.820 1707 A N 4.031 126.797 122.820 -0.091 0.000 1.948 1707 A HA -0.214 4.095 4.320 -0.019 0.000 0.220 1707 A C 2.134 179.690 177.584 -0.047 0.000 1.177 1707 A CA 2.176 54.168 52.037 -0.074 0.000 0.636 1707 A CB -1.553 17.396 19.000 -0.084 0.000 0.815 1707 A HN 0.570 nan 8.150 nan 0.000 0.449 1708 A N -1.159 121.637 122.820 -0.039 0.000 1.972 1708 A HA -0.084 4.225 4.320 -0.019 0.000 0.219 1708 A C 2.281 179.867 177.584 0.004 0.000 1.169 1708 A CA 2.269 54.288 52.037 -0.030 0.000 0.635 1708 A CB -1.084 17.898 19.000 -0.030 0.000 0.810 1708 A HN 0.444 nan 8.150 nan 0.000 0.446 1709 T N 0.316 114.887 114.554 0.029 0.000 2.812 1709 T HA -0.006 4.332 4.350 -0.019 0.000 0.264 1709 T C 1.755 176.492 174.700 0.062 0.000 1.042 1709 T CA 1.356 63.506 62.100 0.084 0.000 1.140 1709 T CB -0.319 68.616 68.868 0.112 0.000 0.870 1709 T HN 0.383 nan 8.240 nan 0.000 0.445 1710 L N 0.893 122.119 121.223 0.005 0.000 2.141 1710 L HA 0.044 4.373 4.340 -0.019 0.000 0.209 1710 L C 2.981 179.854 176.870 0.005 0.000 1.094 1710 L CA 0.812 55.649 54.840 -0.005 0.000 0.763 1710 L CB -0.642 41.393 42.059 -0.041 0.000 0.908 1710 L HN 0.213 nan 8.230 nan 0.000 0.437 1711 A N 0.299 123.116 122.820 -0.006 0.000 2.019 1711 A HA -0.131 4.177 4.320 -0.019 0.000 0.219 1711 A C 2.224 179.810 177.584 0.004 0.000 1.164 1711 A CA 1.229 53.259 52.037 -0.011 0.000 0.644 1711 A CB -0.620 18.362 19.000 -0.030 0.000 0.805 1711 A HN 0.395 nan 8.150 nan 0.000 0.449 1712 L N -0.576 120.662 121.223 0.025 0.000 2.362 1712 L HA -0.101 4.228 4.340 -0.019 0.000 0.219 1712 L C 2.050 178.950 176.870 0.050 0.000 1.134 1712 L CA 0.706 55.572 54.840 0.043 0.000 0.807 1712 L CB -0.343 41.764 42.059 0.080 0.000 0.927 1712 L HN 0.315 nan 8.230 nan 0.000 0.447 1713 E N 0.576 120.807 120.200 0.052 0.000 2.435 1713 E HA -0.024 4.314 4.350 -0.019 0.000 0.195 1713 E C 0.444 177.060 176.600 0.027 0.000 1.029 1713 E CA 0.237 56.667 56.400 0.051 0.000 0.865 1713 E CB 0.166 29.902 29.700 0.061 0.000 0.833 1713 E HN 0.635 nan 8.360 nan 0.000 0.510 1714 E N 0.314 120.523 120.200 0.015 0.000 2.212 1714 E HA 0.244 4.583 4.350 -0.019 0.000 0.270 1714 E C -0.895 175.706 176.600 0.002 0.000 0.956 1714 E CA -0.644 55.760 56.400 0.006 0.000 0.825 1714 E CB 0.831 30.531 29.700 0.000 0.000 1.167 1714 E HN -0.252 nan 8.360 nan 0.000 0.400 1715 D N 0.208 120.606 120.400 -0.002 0.000 2.737 1715 D HA -0.160 4.469 4.640 -0.019 0.000 0.238 1715 D C -1.262 175.034 176.300 -0.007 0.000 1.157 1715 D CA 0.431 54.428 54.000 -0.005 0.000 0.694 1715 D CB -0.822 39.978 40.800 0.000 0.000 1.021 1715 D HN 0.192 nan 8.370 nan 0.000 0.420 1716 L N 0.587 121.800 121.223 -0.017 0.000 2.309 1716 L HA 0.388 4.716 4.340 -0.019 0.000 0.282 1716 L C 0.544 177.373 176.870 -0.068 0.000 1.036 1716 L CA -0.502 54.322 54.840 -0.028 0.000 0.806 1716 L CB 1.518 43.562 42.059 -0.024 0.000 1.220 1716 L HN 0.068 nan 8.230 nan 0.000 0.429 1717 K N 2.994 123.346 120.400 -0.079 0.000 2.253 1717 K HA 0.543 4.852 4.320 -0.019 0.000 0.277 1717 K C -1.375 175.055 176.600 -0.283 0.000 1.053 1717 K CA -0.462 55.716 56.287 -0.182 0.000 0.892 1717 K CB 0.852 33.281 32.500 -0.119 0.000 1.102 1717 K HN 0.398 nan 8.250 nan 0.000 0.469 1718 V N 5.986 125.651 119.914 -0.416 0.000 2.370 1718 V HA 0.354 4.463 4.120 -0.019 0.000 0.283 1718 V C -0.727 174.947 176.094 -0.701 0.000 1.023 1718 V CA -0.699 61.321 62.300 -0.467 0.000 0.857 1718 V CB 0.643 32.205 31.823 -0.435 0.000 0.985 1718 V HN 0.602 nan 8.190 nan 0.000 0.443 1719 F N 3.605 123.383 119.950 -0.287 0.000 2.332 1719 F HA 0.425 4.941 4.527 -0.018 0.000 0.368 1719 F C 1.277 176.981 175.800 -0.160 0.000 1.110 1719 F CA -0.303 57.551 58.000 -0.243 0.000 1.087 1719 F CB 0.816 39.557 39.000 -0.431 0.000 1.235 1719 F HN 0.570 nan 8.300 nan 0.000 0.470 1720 H N 0.933 120.133 119.070 0.216 0.000 2.428 1720 H HA 0.033 4.578 4.556 -0.019 0.000 0.296 1720 H C 0.451 175.914 175.328 0.225 0.000 1.062 1720 H CA 1.012 57.172 56.048 0.187 0.000 1.350 1720 H CB 0.296 30.118 29.762 0.100 0.000 1.403 1720 H HN 0.387 nan 8.280 nan 0.000 0.533 1721 N N 0.894 119.866 118.700 0.453 0.000 2.818 1721 N HA 0.288 5.017 4.740 -0.019 0.000 0.301 1721 N C -0.956 174.742 175.510 0.313 0.000 1.821 1721 N CA -0.026 53.188 53.050 0.272 0.000 0.930 1721 N CB 1.278 39.842 38.487 0.128 0.000 1.263 1721 N HN 0.166 nan 8.380 nan 0.000 0.487 1722 A N 0.636 123.703 122.820 0.413 0.000 2.271 1722 A HA 0.619 4.928 4.320 -0.019 0.000 0.288 1722 A C -0.300 177.444 177.584 0.266 0.000 1.094 1722 A CA -0.308 51.981 52.037 0.421 0.000 0.828 1722 A CB 0.694 19.882 19.000 0.314 0.000 1.091 1722 A HN 0.379 nan 8.150 nan 0.000 0.493 1723 L N 0.650 122.021 121.223 0.247 0.000 2.372 1723 L HA 0.402 4.731 4.340 -0.019 0.000 0.273 1723 L C -0.016 176.951 176.870 0.162 0.000 0.989 1723 L CA -0.232 54.710 54.840 0.169 0.000 0.841 1723 L CB 1.364 43.482 42.059 0.099 0.000 1.225 1723 L HN 0.747 nan 8.230 nan 0.000 0.414 1724 K N 3.943 124.435 120.400 0.152 0.000 2.339 1724 K HA 0.359 4.668 4.320 -0.019 0.000 0.286 1724 K C -0.924 175.600 176.600 -0.126 0.000 1.050 1724 K CA -0.509 55.744 56.287 -0.056 0.000 0.956 1724 K CB 0.595 33.085 32.500 -0.015 0.000 0.990 1724 K HN 0.458 nan 8.250 nan 0.000 0.475 1725 L N 3.619 124.700 121.223 -0.237 0.000 2.312 1725 L HA 0.585 4.913 4.340 -0.019 0.000 0.281 1725 L C -0.001 176.777 176.870 -0.154 0.000 1.070 1725 L CA 0.493 55.237 54.840 -0.160 0.000 0.805 1725 L CB 1.067 43.033 42.059 -0.156 0.000 1.174 1725 L HN 0.970 nan 8.230 nan 0.000 0.434 1726 A N 1.511 124.278 122.820 -0.088 0.000 2.799 1726 A HA 0.225 4.533 4.320 -0.019 0.000 0.308 1726 A C 0.803 178.386 177.584 -0.002 0.000 1.108 1726 A CA -0.184 51.826 52.037 -0.045 0.000 0.600 1726 A CB -0.068 18.911 19.000 -0.036 0.000 1.452 1726 A HN 0.737 nan 8.150 nan 0.000 0.617 1727 H N 0.187 119.231 119.070 -0.043 0.000 2.353 1727 H HA 0.037 4.582 4.556 -0.019 0.000 0.300 1727 H C -0.222 175.091 175.328 -0.025 0.000 1.090 1727 H CA 1.731 57.760 56.048 -0.031 0.000 1.327 1727 H CB 0.063 29.810 29.762 -0.026 0.000 1.383 1727 H HN 0.383 nan 8.280 nan 0.000 0.508 1728 K N 2.258 122.617 120.400 -0.067 0.000 2.339 1728 K HA 0.144 4.452 4.320 -0.019 0.000 0.264 1728 K C -1.108 175.465 176.600 -0.045 0.000 0.986 1728 K CA -0.747 55.487 56.287 -0.088 0.000 0.866 1728 K CB 1.856 34.339 32.500 -0.028 0.000 1.103 1728 K HN 0.148 nan 8.250 nan 0.000 0.441 1729 D N 1.799 122.168 120.400 -0.052 0.000 2.362 1729 D HA 0.153 4.781 4.640 -0.019 0.000 0.242 1729 D C -0.232 176.069 176.300 0.003 0.000 1.132 1729 D CA 0.374 54.357 54.000 -0.028 0.000 0.907 1729 D CB 1.219 42.003 40.800 -0.026 0.000 1.195 1729 D HN 0.296 nan 8.370 nan 0.000 0.429 1730 T N 1.470 116.040 114.554 0.027 0.000 2.881 1730 T HA 0.279 4.618 4.350 -0.019 0.000 0.290 1730 T C -0.038 174.722 174.700 0.100 0.000 1.000 1730 T CA -0.906 61.232 62.100 0.063 0.000 0.978 1730 T CB 1.419 70.332 68.868 0.075 0.000 0.997 1730 T HN 0.051 nan 8.240 nan 0.000 0.443 1731 K N 2.597 123.061 120.400 0.106 0.000 2.349 1731 K HA 0.527 4.836 4.320 -0.019 0.000 0.288 1731 K C 0.067 176.760 176.600 0.156 0.000 1.058 1731 K CA -0.489 55.875 56.287 0.129 0.000 0.953 1731 K CB 0.613 33.181 32.500 0.114 0.000 0.997 1731 K HN 0.487 nan 8.250 nan 0.000 0.477 1732 V N -1.021 119.000 119.914 0.179 0.000 3.160 1732 V HA 0.632 4.741 4.120 -0.019 0.000 0.310 1732 V C -0.594 175.597 176.094 0.162 0.000 1.181 1732 V CA -1.074 61.331 62.300 0.175 0.000 1.047 1732 V CB 1.982 33.934 31.823 0.215 0.000 1.068 1732 V HN 0.744 nan 8.190 nan 0.000 0.441 1733 S N 1.246 117.016 115.700 0.116 0.000 2.482 1733 S HA 0.804 5.262 4.470 -0.019 0.000 0.303 1733 S C -0.740 173.871 174.600 0.018 0.000 1.091 1733 S CA -0.648 57.596 58.200 0.074 0.000 1.057 1733 S CB 1.226 64.454 63.200 0.048 0.000 1.031 1733 S HN 0.798 nan 8.310 nan 0.000 0.485 1734 I N 2.669 123.234 120.570 -0.008 0.000 2.321 1734 I HA 0.371 4.530 4.170 -0.019 0.000 0.291 1734 I C -0.106 176.032 176.117 0.035 0.000 0.998 1734 I CA -0.463 60.818 61.300 -0.033 0.000 1.227 1734 I CB 1.350 39.268 38.000 -0.137 0.000 1.368 1734 I HN 0.576 nan 8.210 nan 0.000 0.466 1735 K N 5.864 126.274 120.400 0.017 0.000 2.274 1735 K HA 0.607 4.916 4.320 -0.019 0.000 0.262 1735 K C -1.192 175.436 176.600 0.046 0.000 0.961 1735 K CA -0.681 55.612 56.287 0.011 0.000 0.833 1735 K CB 2.501 34.993 32.500 -0.013 0.000 1.102 1735 K HN 0.268 nan 8.250 nan 0.000 0.436 1736 V N 2.437 122.386 119.914 0.059 0.000 2.357 1736 V HA 0.479 4.588 4.120 -0.019 0.000 0.284 1736 V C 0.435 176.553 176.094 0.041 0.000 1.018 1736 V CA -0.767 61.571 62.300 0.063 0.000 0.841 1736 V CB 1.327 33.210 31.823 0.101 0.000 0.991 1736 V HN 0.943 nan 8.190 nan 0.000 0.437 1737 G N 2.285 111.107 108.800 0.036 0.000 2.597 1737 G HA2 0.477 4.425 3.960 -0.019 0.000 0.317 1737 G HA3 0.477 4.425 3.960 -0.019 0.000 0.317 1737 G C 0.949 175.859 174.900 0.018 0.000 1.230 1737 G CA 0.188 45.303 45.100 0.024 0.000 0.996 1737 G HN 0.754 nan 8.290 nan 0.000 0.490 1738 S N -1.555 114.149 115.700 0.007 0.000 2.419 1738 S HA -0.155 4.304 4.470 -0.019 0.000 0.233 1738 S C 1.760 176.347 174.600 -0.021 0.000 1.016 1738 S CA 2.075 60.268 58.200 -0.011 0.000 0.974 1738 S CB -0.362 62.833 63.200 -0.010 0.000 0.786 1738 S HN 0.988 nan 8.310 nan 0.000 0.492 1739 T N -2.702 111.840 114.554 -0.019 0.000 3.004 1739 T HA 0.746 5.085 4.350 -0.019 0.000 0.266 1739 T C 0.160 174.845 174.700 -0.025 0.000 0.986 1739 T CA 0.151 62.229 62.100 -0.038 0.000 0.902 1739 T CB 0.538 69.353 68.868 -0.089 0.000 1.118 1739 T HN 0.701 nan 8.240 nan 0.000 0.522 1740 A N 0.273 123.108 122.820 0.024 0.000 2.599 1740 A HA 0.740 5.049 4.320 -0.019 0.000 0.290 1740 A C -1.699 175.940 177.584 0.091 0.000 1.101 1740 A CA -0.712 51.379 52.037 0.091 0.000 0.674 1740 A CB 1.485 20.582 19.000 0.162 0.000 1.277 1740 A HN 0.244 nan 8.150 nan 0.000 0.419 1741 V N 1.098 121.095 119.914 0.138 0.000 2.555 1741 V HA 0.530 4.639 4.120 -0.019 0.000 0.302 1741 V C -0.494 175.708 176.094 0.181 0.000 1.038 1741 V CA -0.328 62.058 62.300 0.143 0.000 0.887 1741 V CB 1.585 33.502 31.823 0.156 0.000 0.991 1741 V HN 0.881 nan 8.190 nan 0.000 0.434 1742 Q N 3.006 122.879 119.800 0.122 0.000 2.340 1742 Q HA 0.656 4.985 4.340 -0.019 0.000 0.268 1742 Q C -1.411 174.652 176.000 0.106 0.000 1.031 1742 Q CA -0.710 55.152 55.803 0.097 0.000 0.804 1742 Q CB 2.955 31.726 28.738 0.055 0.000 1.286 1742 Q HN 0.538 nan 8.270 nan 0.000 0.448 1743 V N 2.548 122.552 119.914 0.150 0.000 2.304 1743 V HA 0.288 4.397 4.120 -0.019 0.000 0.278 1743 V C -0.442 175.733 176.094 0.135 0.000 1.018 1743 V CA -0.502 61.897 62.300 0.165 0.000 0.814 1743 V CB 1.360 33.381 31.823 0.330 0.000 1.021 1743 V HN 0.768 nan 8.190 nan 0.000 0.440 1744 T N 3.402 118.013 114.554 0.095 0.000 2.749 1744 T HA 0.314 4.653 4.350 -0.019 0.000 0.287 1744 T C 0.478 175.243 174.700 0.107 0.000 0.970 1744 T CA -0.376 61.772 62.100 0.080 0.000 0.980 1744 T CB 1.066 69.950 68.868 0.028 0.000 0.924 1744 T HN 0.785 nan 8.240 nan 0.000 0.456 1745 S N 2.079 117.871 115.700 0.154 0.000 2.562 1745 S HA 0.368 4.827 4.470 -0.019 0.000 0.281 1745 S C 1.307 176.034 174.600 0.211 0.000 1.333 1745 S CA -0.515 57.805 58.200 0.201 0.000 1.052 1745 S CB 0.927 64.266 63.200 0.231 0.000 0.884 1745 S HN 0.804 nan 8.310 nan 0.000 0.506 1746 A N 2.005 124.942 122.820 0.196 0.000 2.147 1746 A HA 0.258 4.567 4.320 -0.019 0.000 0.211 1746 A C 0.672 178.474 177.584 0.365 0.000 1.160 1746 A CA 0.052 52.189 52.037 0.166 0.000 0.781 1746 A CB -0.186 18.892 19.000 0.131 0.000 0.842 1746 A HN 0.878 nan 8.150 nan 0.000 0.475 1747 E N -0.430 119.979 120.200 0.348 0.000 2.235 1747 E HA 0.510 4.849 4.350 -0.019 0.000 0.265 1747 E C -0.598 176.081 176.600 0.132 0.000 0.940 1747 E CA -0.854 55.701 56.400 0.258 0.000 0.819 1747 E CB 1.407 31.181 29.700 0.122 0.000 1.206 1747 E HN 0.278 nan 8.360 nan 0.000 0.409 1748 R N 0.298 120.712 120.500 -0.143 0.000 2.549 1748 R HA 0.499 4.828 4.340 -0.019 0.000 0.267 1748 R C -0.159 176.032 176.300 -0.181 0.000 1.045 1748 R CA -0.268 55.612 56.100 -0.367 0.000 1.115 1748 R CB 1.226 31.204 30.300 -0.536 0.000 1.121 1748 R HN 0.648 nan 8.270 nan 0.000 0.543 1749 T N -1.823 112.615 114.554 -0.194 0.000 2.787 1749 T HA 0.395 4.733 4.350 -0.019 0.000 0.297 1749 T C -0.925 173.670 174.700 -0.175 0.000 1.221 1749 T CA -1.276 60.745 62.100 -0.132 0.000 1.006 1749 T CB 1.605 70.429 68.868 -0.075 0.000 1.328 1749 T HN 0.121 nan 8.240 nan 0.000 0.509 1750 K N 0.905 121.222 120.400 -0.137 0.000 2.205 1750 K HA 0.687 4.996 4.320 -0.019 0.000 0.279 1750 K C -0.994 175.517 176.600 -0.150 0.000 1.027 1750 K CA -0.613 55.582 56.287 -0.153 0.000 0.932 1750 K CB 1.665 34.103 32.500 -0.102 0.000 1.032 1750 K HN 0.538 nan 8.250 nan 0.000 0.466 1751 V N 4.367 124.157 119.914 -0.208 0.000 2.612 1751 V HA 0.181 4.290 4.120 -0.019 0.000 0.301 1751 V C 0.415 176.465 176.094 -0.073 0.000 1.059 1751 V CA -0.913 61.305 62.300 -0.137 0.000 0.886 1751 V CB 1.273 32.986 31.823 -0.184 0.000 1.007 1751 V HN 0.793 nan 8.190 nan 0.000 0.426 1752 L N 4.905 126.140 121.223 0.019 0.000 3.742 1752 L HA -0.274 4.055 4.340 -0.019 0.000 0.431 1752 L C 1.443 178.331 176.870 0.029 0.000 1.220 1752 L CA 0.945 55.823 54.840 0.064 0.000 0.863 1752 L CB -1.161 41.002 42.059 0.174 0.000 1.751 1752 L HN 1.266 nan 8.230 nan 0.000 0.922 1753 G N -1.187 107.598 108.800 -0.025 0.000 2.162 1753 G HA2 -0.284 3.665 3.960 -0.019 0.000 0.260 1753 G HA3 -0.284 3.665 3.960 -0.019 0.000 0.260 1753 G C 0.162 175.022 174.900 -0.067 0.000 0.976 1753 G CA 0.696 45.775 45.100 -0.036 0.000 0.655 1753 G HN 0.554 nan 8.290 nan 0.000 0.533 1754 Q N -0.249 119.465 119.800 -0.143 0.000 2.377 1754 Q HA 0.586 4.914 4.340 -0.019 0.000 0.271 1754 Q C -0.713 175.098 176.000 -0.315 0.000 1.077 1754 Q CA -0.599 55.079 55.803 -0.208 0.000 0.820 1754 Q CB 1.988 30.597 28.738 -0.215 0.000 1.347 1754 Q HN 0.140 nan 8.270 nan 0.000 0.444 1755 S N 1.760 117.304 115.700 -0.259 0.000 2.411 1755 S HA 0.343 4.802 4.470 -0.019 0.000 0.304 1755 S C -0.067 174.300 174.600 -0.389 0.000 1.098 1755 S CA -0.540 57.487 58.200 -0.288 0.000 1.068 1755 S CB -0.102 62.966 63.200 -0.220 0.000 1.032 1755 S HN 0.416 nan 8.310 nan 0.000 0.511 1756 V N 1.015 120.658 119.914 -0.451 0.000 3.126 1756 V HA 0.753 4.862 4.120 -0.019 0.000 0.314 1756 V C -0.870 174.990 176.094 -0.390 0.000 1.138 1756 V CA -1.298 60.736 62.300 -0.444 0.000 1.034 1756 V CB 1.146 32.659 31.823 -0.517 0.000 1.075 1756 V HN 0.535 nan 8.190 nan 0.000 0.442 1757 F N 1.152 121.080 119.950 -0.037 0.000 2.399 1757 F HA 0.695 5.211 4.527 -0.018 0.000 0.334 1757 F C 0.176 175.979 175.800 0.005 0.000 1.097 1757 F CA -0.581 57.418 58.000 -0.001 0.000 1.076 1757 F CB 1.558 40.573 39.000 0.025 0.000 1.162 1757 F HN 0.303 nan 8.300 nan 0.000 0.495 1758 L N 2.492 123.844 121.223 0.215 0.000 2.331 1758 L HA 0.426 4.755 4.340 -0.019 0.000 0.275 1758 L C -0.643 176.296 176.870 0.115 0.000 1.022 1758 L CA -0.842 54.075 54.840 0.129 0.000 0.812 1758 L CB 1.744 43.861 42.059 0.098 0.000 1.257 1758 L HN 0.545 nan 8.230 nan 0.000 0.435 1759 N N 1.255 119.993 118.700 0.063 0.000 2.573 1759 N HA 0.210 4.939 4.740 -0.019 0.000 0.262 1759 N C -1.421 174.088 175.510 -0.001 0.000 1.029 1759 N CA -0.463 52.606 53.050 0.031 0.000 0.882 1759 N CB 0.983 39.461 38.487 -0.015 0.000 1.204 1759 N HN 0.396 nan 8.380 nan 0.000 0.519 1760 D N 2.818 123.220 120.400 0.003 0.000 2.210 1760 D HA 0.355 4.984 4.640 -0.019 0.000 0.249 1760 D C 0.109 176.245 176.300 -0.273 0.000 1.078 1760 D CA 0.083 54.005 54.000 -0.130 0.000 0.875 1760 D CB 1.607 42.385 40.800 -0.037 0.000 1.175 1760 D HN 0.458 nan 8.370 nan 0.000 0.440 1761 I N 2.302 122.599 120.570 -0.455 0.000 2.436 1761 I HA 0.253 4.412 4.170 -0.019 0.000 0.289 1761 I C -1.012 174.746 176.117 -0.598 0.000 1.010 1761 I CA -0.906 60.186 61.300 -0.347 0.000 1.098 1761 I CB 1.215 39.170 38.000 -0.074 0.000 1.266 1761 I HN 0.173 nan 8.210 nan 0.000 0.434 1762 Y N 5.161 125.486 120.300 0.042 0.000 2.338 1762 Y HA 0.420 4.959 4.550 -0.019 0.000 0.328 1762 Y C -0.319 175.596 175.900 0.025 0.000 0.965 1762 Y CA -0.784 57.317 58.100 0.002 0.000 1.208 1762 Y CB 0.862 39.340 38.460 0.030 0.000 1.132 1762 Y HN 0.370 nan 8.280 nan 0.000 0.469 1763 Y N 0.898 121.190 120.300 -0.014 0.000 2.480 1763 Y HA 0.129 4.669 4.550 -0.016 0.000 0.338 1763 Y C 1.584 177.358 175.900 -0.210 0.000 1.220 1763 Y CA -0.381 57.619 58.100 -0.167 0.000 1.430 1763 Y CB 1.029 39.319 38.460 -0.283 0.000 1.311 1763 Y HN 0.863 nan 8.280 nan 0.000 0.575 1764 A N 1.447 124.207 122.820 -0.100 0.000 1.997 1764 A HA -0.286 4.023 4.320 -0.019 0.000 0.221 1764 A C 2.196 179.381 177.584 -0.665 0.000 1.172 1764 A CA 2.323 54.202 52.037 -0.263 0.000 0.645 1764 A CB -1.090 17.794 19.000 -0.194 0.000 0.813 1764 A HN 0.838 nan 8.150 nan 0.000 0.454 1765 S N -0.360 114.723 115.700 -1.029 0.000 2.447 1765 S HA -0.115 4.343 4.470 -0.019 0.000 0.233 1765 S C 1.306 175.549 174.600 -0.595 0.000 1.006 1765 S CA 1.245 58.574 58.200 -1.451 0.000 0.957 1765 S CB -0.311 62.303 63.200 -0.976 0.000 0.773 1765 S HN 0.736 nan 8.310 nan 0.000 0.507 1766 E N 0.624 120.664 120.200 -0.267 0.000 2.474 1766 E HA 0.265 4.604 4.350 -0.019 0.000 0.194 1766 E C -0.143 176.417 176.600 -0.067 0.000 1.041 1766 E CA -0.055 56.290 56.400 -0.092 0.000 0.874 1766 E CB 0.077 29.793 29.700 0.027 0.000 0.914 1766 E HN 0.588 nan 8.360 nan 0.000 0.498 1767 I N 2.377 122.882 120.570 -0.109 0.000 2.243 1767 I HA 0.017 4.176 4.170 -0.019 0.000 0.297 1767 I C 1.071 177.168 176.117 -0.033 0.000 1.161 1767 I CA 0.154 61.422 61.300 -0.052 0.000 1.298 1767 I CB 0.244 38.222 38.000 -0.036 0.000 1.475 1767 I HN 0.071 nan 8.210 nan 0.000 0.561 1768 E N 3.938 124.130 120.200 -0.013 0.000 2.047 1768 E HA -0.049 4.290 4.350 -0.019 0.000 0.191 1768 E C 0.112 176.729 176.600 0.028 0.000 0.987 1768 E CA 1.051 57.460 56.400 0.015 0.000 0.799 1768 E CB 0.333 30.043 29.700 0.015 0.000 0.752 1768 E HN 0.643 nan 8.360 nan 0.000 0.449 1769 E N -0.262 119.952 120.200 0.023 0.000 2.383 1769 E HA 0.472 4.811 4.350 -0.019 0.000 0.275 1769 E C -1.344 175.282 176.600 0.043 0.000 0.918 1769 E CA -0.596 55.823 56.400 0.033 0.000 0.764 1769 E CB 2.437 32.154 29.700 0.029 0.000 1.252 1769 E HN -0.094 nan 8.360 nan 0.000 0.449 1770 I N 1.065 121.666 120.570 0.052 0.000 2.499 1770 I HA 0.334 4.493 4.170 -0.019 0.000 0.288 1770 I C -1.094 175.069 176.117 0.078 0.000 1.048 1770 I CA -0.649 60.697 61.300 0.078 0.000 1.062 1770 I CB 1.780 39.803 38.000 0.040 0.000 1.238 1770 I HN 0.481 nan 8.210 nan 0.000 0.426 1771 C N 7.015 126.388 119.300 0.120 0.000 2.482 1771 C HA 0.695 5.144 4.460 -0.019 0.000 0.317 1771 C C -0.996 174.078 174.990 0.140 0.000 1.197 1771 C CA -0.668 58.408 59.018 0.096 0.000 1.432 1771 C CB 0.974 28.754 27.740 0.068 0.000 2.062 1771 C HN 0.758 nan 8.230 nan 0.000 0.471 1772 L N 7.054 128.334 121.223 0.095 0.000 2.278 1772 L HA 0.424 4.753 4.340 -0.019 0.000 0.287 1772 L C 0.636 177.557 176.870 0.084 0.000 1.072 1772 L CA 0.494 55.396 54.840 0.103 0.000 0.819 1772 L CB 1.199 43.285 42.059 0.046 0.000 1.176 1772 L HN 0.728 nan 8.230 nan 0.000 0.435 1773 V N 3.538 123.511 119.914 0.099 0.000 2.284 1773 V HA 0.090 4.199 4.120 -0.019 0.000 0.236 1773 V C 0.621 176.746 176.094 0.052 0.000 1.044 1773 V CA 0.948 63.285 62.300 0.061 0.000 1.019 1773 V CB -0.274 31.578 31.823 0.048 0.000 0.657 1773 V HN 0.735 nan 8.190 nan 0.000 0.465 1774 D N -0.971 119.466 120.400 0.061 0.000 2.621 1774 D HA 0.282 4.911 4.640 -0.019 0.000 0.255 1774 D C 0.883 177.219 176.300 0.061 0.000 1.122 1774 D CA -0.543 53.487 54.000 0.050 0.000 1.096 1774 D CB 0.888 41.715 40.800 0.044 0.000 1.282 1774 D HN 0.183 nan 8.370 nan 0.000 0.619 1775 E N -0.271 119.958 120.200 0.050 0.000 2.338 1775 E HA -0.057 4.281 4.350 -0.019 0.000 0.197 1775 E C 0.519 177.163 176.600 0.074 0.000 1.007 1775 E CA 0.628 57.059 56.400 0.052 0.000 0.849 1775 E CB 0.141 29.865 29.700 0.039 0.000 0.774 1775 E HN 0.223 nan 8.360 nan 0.000 0.506 1776 N N 0.414 119.162 118.700 0.080 0.000 2.187 1776 N HA 0.041 4.770 4.740 -0.019 0.000 0.212 1776 N C -0.465 175.123 175.510 0.131 0.000 1.152 1776 N CA 0.148 53.258 53.050 0.100 0.000 0.872 1776 N CB 1.087 39.613 38.487 0.066 0.000 1.025 1776 N HN 0.111 nan 8.380 nan 0.000 0.514 1777 Q N 0.499 120.385 119.800 0.143 0.000 2.320 1777 Q HA 0.362 4.691 4.340 -0.019 0.000 0.272 1777 Q C -1.802 174.332 176.000 0.223 0.000 1.023 1777 Q CA -0.720 55.170 55.803 0.144 0.000 0.855 1777 Q CB 1.730 30.504 28.738 0.061 0.000 1.367 1777 Q HN 0.098 nan 8.270 nan 0.000 0.406 1778 F N -0.912 119.080 119.950 0.069 0.000 2.629 1778 F HA 0.856 5.372 4.527 -0.018 0.000 0.316 1778 F C -1.193 174.658 175.800 0.085 0.000 1.081 1778 F CA -0.693 57.341 58.000 0.058 0.000 0.954 1778 F CB 2.128 41.146 39.000 0.029 0.000 1.337 1778 F HN 0.269 nan 8.300 nan 0.000 0.474 1779 T N 2.889 117.548 114.554 0.173 0.000 2.893 1779 T HA 0.609 4.948 4.350 -0.019 0.000 0.291 1779 T C -1.266 173.537 174.700 0.172 0.000 1.028 1779 T CA -0.621 61.493 62.100 0.023 0.000 0.995 1779 T CB 1.591 70.458 68.868 -0.002 0.000 1.051 1779 T HN 0.625 nan 8.240 nan 0.000 0.470 1780 L N 2.571 123.843 121.223 0.083 0.000 2.376 1780 L HA 0.469 4.798 4.340 -0.019 0.000 0.275 1780 L C -0.283 176.576 176.870 -0.018 0.000 0.987 1780 L CA -0.666 54.229 54.840 0.093 0.000 0.828 1780 L CB 2.072 44.207 42.059 0.125 0.000 1.249 1780 L HN 0.626 nan 8.230 nan 0.000 0.409 1781 T N 4.619 119.168 114.554 -0.009 0.000 2.743 1781 T HA 0.488 4.827 4.350 -0.019 0.000 0.292 1781 T C -0.040 174.640 174.700 -0.035 0.000 0.972 1781 T CA -0.371 61.713 62.100 -0.027 0.000 0.967 1781 T CB 0.931 69.795 68.868 -0.006 0.000 0.926 1781 T HN 0.149 nan 8.240 nan 0.000 0.459 1782 I N 2.848 123.388 120.570 -0.050 0.000 2.359 1782 I HA 0.442 4.601 4.170 -0.019 0.000 0.294 1782 I C 0.949 177.067 176.117 0.001 0.000 0.987 1782 I CA -1.459 59.825 61.300 -0.027 0.000 1.225 1782 I CB 0.743 38.731 38.000 -0.020 0.000 1.366 1782 I HN 0.664 nan 8.210 nan 0.000 0.466 1783 A N 5.030 127.854 122.820 0.006 0.000 2.565 1783 A HA 0.056 4.365 4.320 -0.019 0.000 0.237 1783 A C 0.964 178.554 177.584 0.009 0.000 1.053 1783 A CA 0.521 52.563 52.037 0.008 0.000 0.755 1783 A CB -0.794 18.210 19.000 0.006 0.000 0.980 1783 A HN 0.963 nan 8.150 nan 0.000 0.506 1784 N N -0.417 118.287 118.700 0.006 0.000 2.753 1784 N HA -0.191 4.538 4.740 -0.019 0.000 0.251 1784 N C -0.638 174.875 175.510 0.004 0.000 1.097 1784 N CA 1.292 54.343 53.050 0.002 0.000 0.786 1784 N CB -0.973 37.509 38.487 -0.009 0.000 1.137 1784 N HN 0.847 nan 8.380 nan 0.000 0.566 1785 Q N -0.806 119.000 119.800 0.010 0.000 2.309 1785 Q HA 0.382 4.711 4.340 -0.019 0.000 0.270 1785 Q C 1.136 177.138 176.000 0.005 0.000 1.023 1785 Q CA -0.172 55.641 55.803 0.016 0.000 0.758 1785 Q CB 1.859 30.618 28.738 0.035 0.000 1.247 1785 Q HN 0.228 nan 8.270 nan 0.000 0.455 1786 G N 1.905 110.707 108.800 0.004 0.000 2.552 1786 G HA2 -0.168 3.781 3.960 -0.019 0.000 0.216 1786 G HA3 -0.168 3.781 3.960 -0.019 0.000 0.216 1786 G C 0.456 175.347 174.900 -0.014 0.000 1.240 1786 G CA 0.494 45.592 45.100 -0.004 0.000 0.796 1786 G HN 0.524 nan 8.290 nan 0.000 0.568 1787 T N 3.944 118.488 114.554 -0.018 0.000 2.831 1787 T HA 0.343 4.682 4.350 -0.019 0.000 0.291 1787 T C -1.856 172.811 174.700 -0.055 0.000 0.981 1787 T CA -0.614 61.465 62.100 -0.035 0.000 1.174 1787 T CB 1.333 70.180 68.868 -0.036 0.000 0.929 1787 T HN 0.212 nan 8.240 nan 0.000 0.532 1788 P HA 0.325 nan 4.420 nan 0.000 0.276 1788 P C -0.509 176.693 177.300 -0.162 0.000 1.252 1788 P CA -0.657 62.386 63.100 -0.094 0.000 0.802 1788 P CB 0.830 32.486 31.700 -0.074 0.000 1.035 1789 L N 0.773 121.867 121.223 -0.214 0.000 2.334 1789 L HA 0.523 4.852 4.340 -0.019 0.000 0.277 1789 L C 1.019 177.555 176.870 -0.557 0.000 1.075 1789 L CA -0.311 54.282 54.840 -0.410 0.000 0.804 1789 L CB 1.190 43.032 42.059 -0.362 0.000 1.174 1789 L HN 0.468 nan 8.230 nan 0.000 0.438 1790 T N 0.204 114.265 114.554 -0.822 0.000 2.921 1790 T HA 0.697 5.036 4.350 -0.019 0.000 0.297 1790 T C -0.882 173.240 174.700 -0.964 0.000 1.013 1790 T CA -0.463 61.212 62.100 -0.708 0.000 0.990 1790 T CB 0.901 69.561 68.868 -0.348 0.000 1.023 1790 T HN 0.232 nan 8.240 nan 0.000 0.447 1791 F N 2.151 121.766 119.950 -0.559 0.000 2.593 1791 F HA 0.734 5.250 4.527 -0.018 0.000 0.320 1791 F C 0.211 175.875 175.800 -0.225 0.000 1.060 1791 F CA -1.330 56.431 58.000 -0.399 0.000 0.940 1791 F CB 2.388 41.086 39.000 -0.505 0.000 1.268 1791 F HN 0.430 nan 8.300 nan 0.000 0.475 1792 M N 1.381 121.073 119.600 0.152 0.000 2.465 1792 M HA 0.508 4.976 4.480 -0.019 0.000 0.316 1792 M C -1.804 174.655 176.300 0.266 0.000 1.121 1792 M CA -0.362 55.030 55.300 0.153 0.000 0.934 1792 M CB 2.161 34.810 32.600 0.081 0.000 1.692 1792 M HN 0.916 nan 8.290 nan 0.000 0.444 1793 H N 0.544 119.688 119.070 0.124 0.000 3.057 1793 H HA 0.122 4.667 4.556 -0.018 0.000 0.308 1793 H C -0.650 174.733 175.328 0.092 0.000 1.276 1793 H CA -0.326 55.793 56.048 0.118 0.000 1.325 1793 H CB 1.445 31.287 29.762 0.134 0.000 1.963 1793 H HN 0.758 nan 8.280 nan 0.000 0.524 1794 Q N 1.426 121.181 119.800 -0.076 0.000 2.226 1794 Q HA -0.076 4.253 4.340 -0.019 0.000 0.204 1794 Q C -0.004 176.098 176.000 0.169 0.000 0.975 1794 Q CA 1.363 57.190 55.803 0.040 0.000 0.866 1794 Q CB 0.290 29.006 28.738 -0.038 0.000 0.915 1794 Q HN 0.568 nan 8.270 nan 0.000 0.440 1795 E N -0.604 119.832 120.200 0.394 0.000 2.511 1795 E HA 0.081 4.420 4.350 -0.019 0.000 0.214 1795 E C 0.730 177.329 176.600 -0.000 0.000 1.062 1795 E CA -0.445 56.094 56.400 0.231 0.000 1.213 1795 E CB 0.185 30.095 29.700 0.350 0.000 1.214 1795 E HN 0.237 nan 8.360 nan 0.000 0.441 1796 C N 1.021 120.346 119.300 0.042 0.000 2.413 1796 C HA -0.158 4.291 4.460 -0.019 0.000 0.276 1796 C C 2.323 177.197 174.990 -0.193 0.000 1.248 1796 C CA 1.080 60.057 59.018 -0.068 0.000 1.742 1796 C CB -0.418 27.411 27.740 0.148 0.000 2.017 1796 C HN 0.564 nan 8.230 nan 0.000 0.481 1797 E N 1.156 121.303 120.200 -0.089 0.000 2.097 1797 E HA -0.181 4.158 4.350 -0.019 0.000 0.196 1797 E C 2.279 178.792 176.600 -0.145 0.000 1.000 1797 E CA 1.741 58.086 56.400 -0.092 0.000 0.804 1797 E CB -0.399 29.282 29.700 -0.032 0.000 0.740 1797 E HN 0.680 nan 8.360 nan 0.000 0.454 1798 A N 0.426 123.163 122.820 -0.137 0.000 1.969 1798 A HA -0.109 4.200 4.320 -0.019 0.000 0.218 1798 A C 2.196 179.598 177.584 -0.304 0.000 1.169 1798 A CA 0.980 52.947 52.037 -0.116 0.000 0.635 1798 A CB -0.513 18.514 19.000 0.045 0.000 0.810 1798 A HN 0.181 nan 8.150 nan 0.000 0.445 1799 I N -0.505 119.657 120.570 -0.681 0.000 2.252 1799 I HA -0.189 3.969 4.170 -0.019 0.000 0.245 1799 I C 2.295 177.998 176.117 -0.690 0.000 1.102 1799 I CA 1.023 61.729 61.300 -0.989 0.000 1.385 1799 I CB -0.387 36.827 38.000 -1.311 0.000 1.064 1799 I HN 0.137 nan 8.210 nan 0.000 0.414 1800 V N 0.492 120.018 119.914 -0.646 0.000 2.307 1800 V HA -0.277 3.832 4.120 -0.019 0.000 0.245 1800 V C 2.531 178.489 176.094 -0.227 0.000 1.045 1800 V CA 1.739 63.768 62.300 -0.453 0.000 1.024 1800 V CB -0.753 30.877 31.823 -0.321 0.000 0.651 1800 V HN 0.492 nan 8.190 nan 0.000 0.449 1801 Q N 0.113 119.812 119.800 -0.169 0.000 2.077 1801 Q HA -0.249 4.080 4.340 -0.019 0.000 0.206 1801 Q C 2.535 178.517 176.000 -0.029 0.000 0.989 1801 Q CA 2.470 58.228 55.803 -0.074 0.000 0.853 1801 Q CB -0.431 28.273 28.738 -0.056 0.000 0.907 1801 Q HN 0.605 nan 8.270 nan 0.000 0.418 1802 S N -0.390 115.285 115.700 -0.041 0.000 2.402 1802 S HA -0.033 4.425 4.470 -0.019 0.000 0.229 1802 S C 1.994 176.618 174.600 0.039 0.000 1.021 1802 S CA 0.729 58.955 58.200 0.042 0.000 0.974 1802 S CB -0.126 63.125 63.200 0.086 0.000 0.800 1802 S HN 0.433 nan 8.310 nan 0.000 0.484 1803 I N 0.789 121.325 120.570 -0.056 0.000 2.500 1803 I HA -0.048 4.111 4.170 -0.019 0.000 0.252 1803 I C 2.068 178.183 176.117 -0.004 0.000 1.142 1803 I CA 0.758 62.032 61.300 -0.044 0.000 1.451 1803 I CB -0.316 37.617 38.000 -0.112 0.000 1.093 1803 I HN 0.306 nan 8.210 nan 0.000 0.430 1804 I N 0.610 121.179 120.570 -0.002 0.000 2.226 1804 I HA -0.348 3.810 4.170 -0.019 0.000 0.245 1804 I C 2.738 178.907 176.117 0.087 0.000 1.100 1804 I CA 1.546 62.866 61.300 0.034 0.000 1.374 1804 I CB -0.559 37.455 38.000 0.022 0.000 1.057 1804 I HN 0.314 nan 8.210 nan 0.000 0.413 1805 H N 1.268 120.340 119.070 0.003 0.000 2.319 1805 H HA -0.196 4.348 4.556 -0.020 0.000 0.299 1805 H C 1.990 177.343 175.328 0.041 0.000 1.092 1805 H CA 2.002 58.061 56.048 0.019 0.000 1.302 1805 H CB -0.242 29.526 29.762 0.010 0.000 1.373 1805 H HN 0.146 nan 8.280 nan 0.000 0.497 1806 I N 0.142 120.641 120.570 -0.119 0.000 2.286 1806 I HA -0.186 3.973 4.170 -0.019 0.000 0.248 1806 I C 2.619 178.722 176.117 -0.022 0.000 1.115 1806 I CA 1.307 62.522 61.300 -0.141 0.000 1.392 1806 I CB -0.358 37.615 38.000 -0.044 0.000 1.065 1806 I HN 0.184 nan 8.210 nan 0.000 0.418 1807 R N 0.071 120.590 120.500 0.031 0.000 2.073 1807 R HA -0.084 4.245 4.340 -0.019 0.000 0.229 1807 R C 2.149 178.556 176.300 0.179 0.000 1.120 1807 R CA 2.093 58.261 56.100 0.114 0.000 0.967 1807 R CB -1.070 29.278 30.300 0.081 0.000 0.862 1807 R HN 0.250 nan 8.270 nan 0.000 0.436 1808 T N 0.597 115.209 114.554 0.096 0.000 2.708 1808 T HA -0.080 4.259 4.350 -0.019 0.000 0.266 1808 T C 1.799 176.531 174.700 0.053 0.000 1.037 1808 T CA 1.596 63.745 62.100 0.083 0.000 1.146 1808 T CB -0.195 68.720 68.868 0.079 0.000 0.865 1808 T HN 0.283 nan 8.240 nan 0.000 0.435 1809 R N -0.495 120.001 120.500 -0.006 0.000 2.091 1809 R HA -0.146 4.183 4.340 -0.019 0.000 0.238 1809 R C 2.263 178.578 176.300 0.026 0.000 1.136 1809 R CA 1.783 57.864 56.100 -0.031 0.000 0.959 1809 R CB -0.382 29.839 30.300 -0.132 0.000 0.856 1809 R HN 0.498 nan 8.270 nan 0.000 0.437 1810 W N 2.106 123.361 121.300 -0.075 0.000 2.355 1810 W HA -0.172 4.475 4.660 -0.021 0.000 0.309 1810 W C 1.585 178.086 176.519 -0.031 0.000 1.206 1810 W CA 1.527 58.842 57.345 -0.050 0.000 1.284 1810 W CB -0.106 29.331 29.460 -0.037 0.000 1.145 1810 W HN 0.053 nan 8.180 nan 0.000 0.502 1811 E N -0.041 120.130 120.200 -0.048 0.000 2.118 1811 E HA -0.249 4.090 4.350 -0.019 0.000 0.195 1811 E C 1.946 178.358 176.600 -0.313 0.000 0.992 1811 E CA 1.385 57.611 56.400 -0.290 0.000 0.804 1811 E CB -0.599 29.119 29.700 0.030 0.000 0.741 1811 E HN 0.177 nan 8.360 nan 0.000 0.458 1812 L N 0.403 121.516 121.223 -0.182 0.000 2.456 1812 L HA -0.075 4.253 4.340 -0.019 0.000 0.224 1812 L C 1.645 178.403 176.870 -0.187 0.000 1.148 1812 L CA 1.404 56.157 54.840 -0.144 0.000 0.825 1812 L CB 0.013 42.026 42.059 -0.076 0.000 0.937 1812 L HN -0.063 nan 8.230 nan 0.000 0.450 1813 S N -2.251 113.275 115.700 -0.291 0.000 2.559 1813 S HA 0.176 4.635 4.470 -0.019 0.000 0.226 1813 S C 0.650 175.047 174.600 -0.339 0.000 1.000 1813 S CA -0.420 57.618 58.200 -0.270 0.000 0.948 1813 S CB 0.200 63.261 63.200 -0.232 0.000 0.870 1813 S HN 0.436 nan 8.310 nan 0.000 0.497 1814 Q N 2.004 121.514 119.800 -0.482 0.000 2.540 1814 Q HA 0.199 4.528 4.340 -0.019 0.000 0.256 1814 Q C -2.280 173.583 176.000 -0.230 0.000 1.084 1814 Q CA -0.970 54.571 55.803 -0.436 0.000 0.956 1814 Q CB -0.538 27.904 28.738 -0.493 0.000 1.303 1814 Q HN 0.112 nan 8.270 nan 0.000 0.509 1815 P HA -0.004 nan 4.420 nan 0.000 0.273 1815 P C -0.830 176.417 177.300 -0.088 0.000 1.250 1815 P CA -0.225 62.816 63.100 -0.097 0.000 0.793 1815 P CB 0.453 32.116 31.700 -0.063 0.000 1.011 1816 D N 0.000 120.362 120.400 -0.064 0.000 6.856 1816 D HA 0.000 4.629 4.640 -0.019 0.000 0.175 1816 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 1816 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 1816 D HN 0.000 nan 8.370 nan 0.000 0.683