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_B DATA FIRST_RESID 1560 DATA SEQUENCE KEEFKALKTL SIFYQAGTSK AGNPIFYYVA RRFKTGQING DLLIYHVLLT DATA SEQUENCE LKPYYAKPYE IVVDLTHTGP SNRFKTDFLS KWFVVFPGFA YDNVSAVYIY DATA SEQUENCE NCNSWVREYT KYHERLLTGL XXSKRLVFID 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 0.000 176.697 176.600 0.162 0.000 0.988 1560 K CA 0.000 56.363 56.287 0.127 0.000 0.838 1560 K CB 0.000 32.546 32.500 0.077 0.000 1.064 1561 E N 2.322 122.598 120.200 0.125 0.000 1.998 1561 E HA -0.138 4.194 4.350 -0.030 0.000 0.195 1561 E C 1.353 178.032 176.600 0.133 0.000 0.994 1561 E CA 1.367 57.832 56.400 0.109 0.000 0.835 1561 E CB 0.030 29.775 29.700 0.076 0.000 0.786 1561 E HN 0.225 nan 8.360 nan 0.000 0.467 1562 E N 0.143 120.423 120.200 0.133 0.000 2.160 1562 E HA -0.188 4.144 4.350 -0.030 0.000 0.195 1562 E C 1.864 178.567 176.600 0.171 0.000 0.991 1562 E CA 0.676 57.151 56.400 0.124 0.000 0.810 1562 E CB -0.160 29.606 29.700 0.110 0.000 0.742 1562 E HN 0.175 nan 8.360 nan 0.000 0.466 1563 F N 2.025 122.040 119.950 0.108 0.000 2.146 1563 F HA -0.125 4.385 4.527 -0.029 0.000 0.298 1563 F C 1.970 177.861 175.800 0.150 0.000 1.096 1563 F CA 1.350 59.442 58.000 0.154 0.000 1.275 1563 F CB 0.143 39.260 39.000 0.195 0.000 1.008 1563 F HN -0.215 nan 8.300 nan 0.000 0.480 1564 K N 0.240 120.832 120.400 0.320 0.000 2.113 1564 K HA -0.205 4.097 4.320 -0.030 0.000 0.208 1564 K C 2.252 178.896 176.600 0.073 0.000 1.047 1564 K CA 1.262 57.670 56.287 0.202 0.000 0.928 1564 K CB -0.602 32.005 32.500 0.178 0.000 0.716 1564 K HN 0.362 nan 8.250 nan 0.000 0.446 1565 A N 1.635 124.486 122.820 0.053 0.000 1.933 1565 A HA -0.132 4.170 4.320 -0.030 0.000 0.218 1565 A C 2.097 179.656 177.584 -0.043 0.000 1.175 1565 A CA 1.208 53.254 52.037 0.014 0.000 0.628 1565 A CB -0.633 18.383 19.000 0.027 0.000 0.814 1565 A HN 0.180 nan 8.150 nan 0.000 0.444 1566 L N -0.834 120.311 121.223 -0.130 0.000 2.265 1566 L HA -0.182 4.140 4.340 -0.030 0.000 0.215 1566 L C 2.565 179.266 176.870 -0.281 0.000 1.117 1566 L CA 1.796 56.482 54.840 -0.257 0.000 0.782 1566 L CB -0.381 41.394 42.059 -0.473 0.000 0.914 1566 L HN 0.509 nan 8.230 nan 0.000 0.441 1567 K N -0.296 120.030 120.400 -0.124 0.000 2.186 1567 K HA -0.080 4.222 4.320 -0.030 0.000 0.202 1567 K C 1.888 178.522 176.600 0.057 0.000 1.052 1567 K CA 1.215 57.552 56.287 0.084 0.000 0.965 1567 K CB 0.172 32.773 32.500 0.170 0.000 0.746 1567 K HN 0.157 nan 8.250 nan 0.000 0.457 1568 T N 1.896 116.462 114.554 0.020 0.000 2.904 1568 T HA -0.109 4.223 4.350 -0.030 0.000 0.267 1568 T C 1.549 176.250 174.700 0.001 0.000 1.059 1568 T CA 0.709 62.816 62.100 0.011 0.000 1.137 1568 T CB -0.080 68.795 68.868 0.012 0.000 0.879 1568 T HN 0.108 nan 8.240 nan 0.000 0.467 1569 L N 1.686 122.911 121.223 0.003 0.000 2.083 1569 L HA 0.101 4.423 4.340 -0.030 0.000 0.209 1569 L C 0.818 177.714 176.870 0.043 0.000 1.083 1569 L CA 1.237 56.086 54.840 0.016 0.000 0.752 1569 L CB -0.961 41.105 42.059 0.013 0.000 0.899 1569 L HN 0.276 nan 8.230 nan 0.000 0.433 1570 S N -1.445 114.302 115.700 0.079 0.000 3.812 1570 S HA -0.174 4.278 4.470 -0.030 0.000 0.341 1570 S C 0.973 175.750 174.600 0.294 0.000 1.057 1570 S CA 0.650 58.957 58.200 0.179 0.000 1.015 1570 S CB -2.222 60.980 63.200 0.002 0.000 0.893 1570 S HN 0.527 nan 8.310 nan 0.000 0.476 1571 I N -1.423 119.289 120.570 0.237 0.000 2.286 1571 I HA 0.270 4.422 4.170 -0.030 0.000 0.245 1571 I C 0.649 176.994 176.117 0.379 0.000 1.104 1571 I CA 1.325 62.762 61.300 0.228 0.000 1.397 1571 I CB -0.011 38.151 38.000 0.271 0.000 1.072 1571 I HN 0.451 nan 8.210 nan 0.000 0.417 1572 F N 2.108 122.264 119.950 0.344 0.000 2.562 1572 F HA 0.576 5.085 4.527 -0.030 0.000 0.319 1572 F C -1.117 174.957 175.800 0.457 0.000 1.154 1572 F CA -1.404 56.825 58.000 0.382 0.000 0.931 1572 F CB 1.411 40.711 39.000 0.501 0.000 1.198 1572 F HN 0.070 nan 8.300 nan 0.000 0.444 1573 Y N 3.179 123.358 120.300 -0.201 0.000 2.581 1573 Y HA 0.508 5.040 4.550 -0.030 0.000 0.337 1573 Y C -1.510 174.260 175.900 -0.217 0.000 1.108 1573 Y CA -1.308 56.727 58.100 -0.108 0.000 1.033 1573 Y CB 0.851 39.305 38.460 -0.009 0.000 1.318 1573 Y HN 0.536 nan 8.280 nan 0.000 0.459 1574 Q N 2.264 122.006 119.800 -0.097 0.000 2.261 1574 Q HA 0.765 5.087 4.340 -0.030 0.000 0.252 1574 Q C -1.365 174.538 176.000 -0.162 0.000 0.915 1574 Q CA -0.072 55.383 55.803 -0.580 0.000 0.915 1574 Q CB 1.516 29.780 28.738 -0.791 0.000 1.204 1574 Q HN 1.174 nan 8.270 nan 0.000 0.421 1575 A N 2.427 125.139 122.820 -0.180 0.000 2.534 1575 A HA 0.620 4.922 4.320 -0.030 0.000 0.300 1575 A C -0.244 177.349 177.584 0.015 0.000 1.054 1575 A CA 0.208 52.248 52.037 0.006 0.000 0.858 1575 A CB 0.416 19.512 19.000 0.160 0.000 1.333 1575 A HN 1.247 nan 8.150 nan 0.000 0.391 1576 G N 0.753 109.536 108.800 -0.029 0.000 2.757 1576 G HA2 0.406 4.348 3.960 -0.030 0.000 0.638 1576 G HA3 0.406 4.348 3.960 -0.030 0.000 0.638 1576 G C -0.385 174.491 174.900 -0.040 0.000 1.344 1576 G CA -0.164 44.930 45.100 -0.010 0.000 0.855 1576 G HN 1.867 nan 8.290 nan 0.000 0.537 1577 T N 0.419 114.969 114.554 -0.007 0.000 2.916 1577 T HA 0.727 5.059 4.350 -0.030 0.000 0.298 1577 T C 0.588 175.300 174.700 0.021 0.000 1.031 1577 T CA 0.256 62.361 62.100 0.008 0.000 0.993 1577 T CB 1.531 70.413 68.868 0.024 0.000 1.045 1577 T HN 1.752 nan 8.240 nan 0.000 0.454 1578 S N 2.046 117.770 115.700 0.040 0.000 2.624 1578 S HA 0.298 4.750 4.470 -0.030 0.000 0.263 1578 S C 1.222 175.856 174.600 0.057 0.000 1.287 1578 S CA -0.609 57.624 58.200 0.056 0.000 0.990 1578 S CB 0.697 63.961 63.200 0.108 0.000 0.950 1578 S HN 0.681 nan 8.310 nan 0.000 0.561 1579 K N 0.564 121.000 120.400 0.059 0.000 2.209 1579 K HA -0.051 4.251 4.320 -0.030 0.000 0.204 1579 K C 1.790 178.424 176.600 0.057 0.000 1.048 1579 K CA 1.234 57.549 56.287 0.047 0.000 0.940 1579 K CB -0.507 32.014 32.500 0.035 0.000 0.729 1579 K HN 0.744 nan 8.250 nan 0.000 0.451 1580 A N 0.250 123.117 122.820 0.078 0.000 2.278 1580 A HA 0.222 4.524 4.320 -0.030 0.000 0.212 1580 A C 1.237 178.863 177.584 0.070 0.000 1.213 1580 A CA 0.660 52.742 52.037 0.074 0.000 0.840 1580 A CB -0.261 18.792 19.000 0.089 0.000 0.866 1580 A HN 0.387 nan 8.150 nan 0.000 0.489 1581 G N -0.421 108.419 108.800 0.067 0.000 2.143 1581 G HA2 -0.227 3.715 3.960 -0.030 0.000 0.249 1581 G HA3 -0.227 3.715 3.960 -0.030 0.000 0.249 1581 G C -0.240 174.711 174.900 0.085 0.000 0.981 1581 G CA 0.130 45.270 45.100 0.067 0.000 0.665 1581 G HN 0.528 nan 8.290 nan 0.000 0.528 1582 N N 1.439 120.197 118.700 0.096 0.000 2.443 1582 N HA 0.495 5.217 4.740 -0.030 0.000 0.295 1582 N C -2.633 172.942 175.510 0.108 0.000 1.076 1582 N CA -1.468 51.659 53.050 0.128 0.000 0.919 1582 N CB 2.027 40.601 38.487 0.145 0.000 1.176 1582 N HN 0.107 nan 8.380 nan 0.000 0.487 1583 P HA 0.185 nan 4.420 nan 0.000 0.268 1583 P C -0.253 177.000 177.300 -0.079 0.000 1.205 1583 P CA 0.130 63.212 63.100 -0.029 0.000 0.771 1583 P CB 0.890 32.555 31.700 -0.057 0.000 0.858 1584 I N 2.721 123.141 120.570 -0.250 0.000 2.525 1584 I HA 0.403 4.555 4.170 -0.030 0.000 0.301 1584 I C 0.096 175.885 176.117 -0.547 0.000 0.992 1584 I CA -0.659 60.507 61.300 -0.223 0.000 1.162 1584 I CB 0.800 38.697 38.000 -0.170 0.000 1.332 1584 I HN 0.173 nan 8.210 nan 0.000 0.458 1585 F N 3.644 123.407 119.950 -0.312 0.000 2.563 1585 F HA 0.510 5.019 4.527 -0.030 0.000 0.316 1585 F C -0.804 174.613 175.800 -0.638 0.000 1.076 1585 F CA -0.686 57.024 58.000 -0.484 0.000 0.921 1585 F CB 1.420 40.112 39.000 -0.513 0.000 1.209 1585 F HN 0.159 nan 8.300 nan 0.000 0.462 1586 Y N 1.472 121.409 120.300 -0.606 0.000 2.352 1586 Y HA 0.405 4.937 4.550 -0.030 0.000 0.339 1586 Y C -0.985 174.710 175.900 -0.342 0.000 0.992 1586 Y CA -1.048 56.728 58.100 -0.540 0.000 1.100 1586 Y CB 1.404 39.302 38.460 -0.937 0.000 1.192 1586 Y HN 0.471 nan 8.280 nan 0.000 0.458 1587 Y N 3.124 123.441 120.300 0.029 0.000 2.334 1587 Y HA 0.610 5.143 4.550 -0.029 0.000 0.336 1587 Y C -1.190 174.799 175.900 0.149 0.000 0.960 1587 Y CA -1.580 56.651 58.100 0.219 0.000 1.164 1587 Y CB 1.055 39.647 38.460 0.219 0.000 1.155 1587 Y HN 0.362 nan 8.280 nan 0.000 0.478 1588 V N 8.303 127.951 119.914 -0.443 0.000 2.270 1588 V HA 0.301 4.403 4.120 -0.030 0.000 0.263 1588 V C 1.080 176.871 176.094 -0.506 0.000 1.066 1588 V CA 0.296 62.430 62.300 -0.276 0.000 0.857 1588 V CB -0.024 31.782 31.823 -0.028 0.000 1.099 1588 V HN 1.066 nan 8.190 nan 0.000 0.476 1589 A N 5.897 128.430 122.820 -0.479 0.000 1.948 1589 A HA -0.199 4.103 4.320 -0.030 0.000 0.220 1589 A C 2.220 179.771 177.584 -0.055 0.000 1.177 1589 A CA 2.087 53.945 52.037 -0.298 0.000 0.636 1589 A CB -0.334 18.644 19.000 -0.036 0.000 0.815 1589 A HN 0.878 nan 8.150 nan 0.000 0.449 1590 R N -0.759 119.734 120.500 -0.013 0.000 2.285 1590 R HA 0.011 4.333 4.340 -0.030 0.000 0.213 1590 R C 1.550 177.893 176.300 0.071 0.000 1.068 1590 R CA 1.209 57.336 56.100 0.044 0.000 1.004 1590 R CB -0.314 30.050 30.300 0.108 0.000 0.873 1590 R HN 0.431 nan 8.270 nan 0.000 0.467 1591 R N 0.115 120.652 120.500 0.062 0.000 2.310 1591 R HA 0.102 4.424 4.340 -0.030 0.000 0.202 1591 R C -0.314 176.078 176.300 0.153 0.000 0.933 1591 R CA 0.043 56.196 56.100 0.087 0.000 1.054 1591 R CB 0.109 30.452 30.300 0.072 0.000 0.985 1591 R HN 0.131 nan 8.270 nan 0.000 0.489 1592 F N 1.808 121.809 119.950 0.085 0.000 2.405 1592 F HA 0.266 4.775 4.527 -0.030 0.000 0.355 1592 F C -0.327 175.551 175.800 0.130 0.000 1.121 1592 F CA -0.846 57.264 58.000 0.184 0.000 1.112 1592 F CB 0.744 39.986 39.000 0.403 0.000 1.126 1592 F HN -0.398 nan 8.300 nan 0.000 0.481 1593 K N 5.866 125.879 120.400 -0.646 0.000 2.347 1593 K HA 0.171 4.473 4.320 -0.030 0.000 0.262 1593 K C 1.107 177.247 176.600 -0.766 0.000 1.052 1593 K CA -0.116 55.869 56.287 -0.503 0.000 0.946 1593 K CB 1.124 33.471 32.500 -0.254 0.000 1.220 1593 K HN 0.826 nan 8.250 nan 0.000 0.450 1594 T N 1.211 115.432 114.554 -0.554 0.000 2.616 1594 T HA -0.263 4.069 4.350 -0.030 0.000 0.261 1594 T C 1.623 176.216 174.700 -0.177 0.000 1.105 1594 T CA 2.445 64.421 62.100 -0.206 0.000 1.159 1594 T CB -0.053 68.877 68.868 0.103 0.000 0.856 1594 T HN 0.770 nan 8.240 nan 0.000 0.449 1595 G N -0.016 108.702 108.800 -0.137 0.000 2.939 1595 G HA2 0.027 3.969 3.960 -0.030 0.000 0.210 1595 G HA3 0.027 3.969 3.960 -0.030 0.000 0.210 1595 G C 1.507 176.345 174.900 -0.104 0.000 1.160 1595 G CA -0.041 45.008 45.100 -0.086 0.000 0.770 1595 G HN 0.366 nan 8.290 nan 0.000 0.543 1596 Q N 0.272 119.977 119.800 -0.159 0.000 2.107 1596 Q HA 0.209 4.531 4.340 -0.030 0.000 0.195 1596 Q C 1.079 177.012 176.000 -0.112 0.000 0.964 1596 Q CA 0.346 56.078 55.803 -0.119 0.000 0.833 1596 Q CB 0.070 28.739 28.738 -0.115 0.000 0.910 1596 Q HN 0.419 nan 8.270 nan 0.000 0.465 1597 I N 2.591 123.050 120.570 -0.185 0.000 2.474 1597 I HA 0.046 4.198 4.170 -0.030 0.000 0.287 1597 I C 0.341 176.443 176.117 -0.026 0.000 1.048 1597 I CA -0.583 60.664 61.300 -0.088 0.000 1.383 1597 I CB 0.528 38.481 38.000 -0.079 0.000 1.412 1597 I HN 0.025 nan 8.210 nan 0.000 0.531 1598 N N 4.205 122.924 118.700 0.033 0.000 2.442 1598 N HA 0.119 4.841 4.740 -0.030 0.000 0.265 1598 N C 1.179 176.718 175.510 0.049 0.000 1.138 1598 N CA 0.289 53.355 53.050 0.026 0.000 0.956 1598 N CB 1.432 39.946 38.487 0.045 0.000 1.067 1598 N HN 0.722 nan 8.380 nan 0.000 0.474 1599 G N 3.012 111.751 108.800 -0.100 0.000 2.529 1599 G HA2 -0.340 3.602 3.960 -0.030 0.000 0.219 1599 G HA3 -0.340 3.602 3.960 -0.030 0.000 0.219 1599 G C 0.990 175.939 174.900 0.080 0.000 1.177 1599 G CA 0.918 45.853 45.100 -0.275 0.000 0.773 1599 G HN 0.698 nan 8.290 nan 0.000 0.573 1600 D N 0.455 120.889 120.400 0.056 0.000 2.133 1600 D HA -0.097 4.525 4.640 -0.030 0.000 0.195 1600 D C 2.663 179.059 176.300 0.161 0.000 0.997 1600 D CA 0.593 54.632 54.000 0.066 0.000 0.840 1600 D CB -0.324 40.483 40.800 0.011 0.000 0.947 1600 D HN 0.315 nan 8.370 nan 0.000 0.452 1601 L N 0.540 121.890 121.223 0.211 0.000 2.012 1601 L HA -0.157 4.165 4.340 -0.030 0.000 0.210 1601 L C 2.611 179.719 176.870 0.397 0.000 1.073 1601 L CA 0.679 55.745 54.840 0.376 0.000 0.748 1601 L CB -0.378 41.874 42.059 0.321 0.000 0.891 1601 L HN 0.142 nan 8.230 nan 0.000 0.431 1602 L N 0.212 121.621 121.223 0.310 0.000 2.017 1602 L HA -0.235 4.087 4.340 -0.030 0.000 0.208 1602 L C 2.542 179.593 176.870 0.301 0.000 1.073 1602 L CA 1.874 56.921 54.840 0.345 0.000 0.745 1602 L CB -0.304 42.036 42.059 0.469 0.000 0.894 1602 L HN 0.238 nan 8.230 nan 0.000 0.432 1603 I N -1.041 119.594 120.570 0.108 0.000 2.163 1603 I HA -0.384 3.768 4.170 -0.030 0.000 0.243 1603 I C 2.536 178.641 176.117 -0.020 0.000 1.085 1603 I CA 1.555 62.687 61.300 -0.279 0.000 1.347 1603 I CB -0.579 37.108 38.000 -0.520 0.000 1.044 1603 I HN 0.278 nan 8.210 nan 0.000 0.408 1604 Y N 1.114 121.438 120.300 0.041 0.000 2.181 1604 Y HA -0.303 4.229 4.550 -0.030 0.000 0.288 1604 Y C 2.861 178.976 175.900 0.358 0.000 1.146 1604 Y CA 1.899 60.089 58.100 0.149 0.000 1.164 1604 Y CB -0.705 37.868 38.460 0.187 0.000 0.982 1604 Y HN 0.234 nan 8.280 nan 0.000 0.515 1605 H N -0.686 118.581 119.070 0.327 0.000 2.389 1605 H HA -0.100 4.438 4.556 -0.030 0.000 0.299 1605 H C 2.107 177.508 175.328 0.122 0.000 1.081 1605 H CA 1.877 58.002 56.048 0.128 0.000 1.345 1605 H CB -0.247 29.398 29.762 -0.195 0.000 1.393 1605 H HN 0.306 nan 8.280 nan 0.000 0.520 1606 V N 1.347 121.393 119.914 0.220 0.000 2.307 1606 V HA -0.225 3.877 4.120 -0.030 0.000 0.245 1606 V C 2.935 179.045 176.094 0.026 0.000 1.045 1606 V CA 1.408 63.706 62.300 -0.004 0.000 1.024 1606 V CB -0.779 31.000 31.823 -0.073 0.000 0.651 1606 V HN 0.269 nan 8.190 nan 0.000 0.449 1607 L N -0.001 121.305 121.223 0.139 0.000 1.990 1607 L HA -0.191 4.131 4.340 -0.030 0.000 0.213 1607 L C 2.178 179.009 176.870 -0.065 0.000 1.072 1607 L CA 2.088 57.028 54.840 0.165 0.000 0.755 1607 L CB -0.543 41.544 42.059 0.047 0.000 0.889 1607 L HN 0.230 nan 8.230 nan 0.000 0.432 1608 L N -1.458 119.662 121.223 -0.173 0.000 2.275 1608 L HA -0.140 4.182 4.340 -0.030 0.000 0.215 1608 L C 2.182 178.992 176.870 -0.101 0.000 1.119 1608 L CA 1.240 55.964 54.840 -0.193 0.000 0.790 1608 L CB -1.061 40.824 42.059 -0.288 0.000 0.919 1608 L HN 0.325 nan 8.230 nan 0.000 0.443 1609 T N -0.003 114.514 114.554 -0.061 0.000 2.851 1609 T HA -0.013 4.319 4.350 -0.030 0.000 0.262 1609 T C 1.953 176.727 174.700 0.124 0.000 1.043 1609 T CA 0.882 63.038 62.100 0.093 0.000 1.140 1609 T CB 0.001 69.027 68.868 0.263 0.000 0.872 1609 T HN 0.189 nan 8.240 nan 0.000 0.446 1610 L N 0.515 121.672 121.223 -0.110 0.000 2.341 1610 L HA 0.127 4.449 4.340 -0.030 0.000 0.214 1610 L C 2.587 179.117 176.870 -0.568 0.000 1.115 1610 L CA 0.694 55.273 54.840 -0.435 0.000 0.820 1610 L CB -0.312 41.379 42.059 -0.613 0.000 0.944 1610 L HN 0.181 nan 8.230 nan 0.000 0.452 1611 K N 0.795 120.812 120.400 -0.639 0.000 2.059 1611 K HA -0.213 4.089 4.320 -0.030 0.000 0.212 1611 K C -0.540 175.770 176.600 -0.483 0.000 1.050 1611 K CA 1.787 57.534 56.287 -0.899 0.000 0.927 1611 K CB -0.707 31.548 32.500 -0.410 0.000 0.714 1611 K HN 0.199 nan 8.250 nan 0.000 0.447 1612 P HA -0.111 nan 4.420 nan 0.000 0.225 1612 P C 0.154 177.296 177.300 -0.264 0.000 1.148 1612 P CA 1.171 64.129 63.100 -0.236 0.000 0.779 1612 P CB 0.106 31.623 31.700 -0.306 0.000 0.780 1613 Y N -2.988 117.239 120.300 -0.121 0.000 2.483 1613 Y HA 0.118 4.651 4.550 -0.030 0.000 0.258 1613 Y C 1.966 177.859 175.900 -0.012 0.000 1.083 1613 Y CA -0.412 57.670 58.100 -0.029 0.000 1.283 1613 Y CB -1.065 37.439 38.460 0.074 0.000 1.178 1613 Y HN 0.051 nan 8.280 nan 0.000 0.515 1614 Y N -1.613 118.649 120.300 -0.063 0.000 2.619 1614 Y HA 0.399 4.931 4.550 -0.030 0.000 0.308 1614 Y C 1.561 177.639 175.900 0.296 0.000 1.192 1614 Y CA 0.016 58.058 58.100 -0.097 0.000 1.319 1614 Y CB -0.242 38.051 38.460 -0.279 0.000 1.030 1614 Y HN 0.058 nan 8.280 nan 0.000 0.517 1615 A N 0.474 123.614 122.820 0.534 0.000 2.275 1615 A HA 0.254 4.556 4.320 -0.030 0.000 0.212 1615 A C 0.559 178.237 177.584 0.156 0.000 1.201 1615 A CA -0.245 51.914 52.037 0.203 0.000 0.843 1615 A CB 0.032 19.027 19.000 -0.008 0.000 0.873 1615 A HN 0.383 nan 8.150 nan 0.000 0.492 1616 K N -0.328 120.227 120.400 0.258 0.000 2.433 1616 K HA 0.474 4.776 4.320 -0.030 0.000 0.252 1616 K C -3.140 173.663 176.600 0.339 0.000 1.015 1616 K CA -2.477 53.947 56.287 0.228 0.000 0.860 1616 K CB 1.589 34.199 32.500 0.183 0.000 1.359 1616 K HN -0.187 nan 8.250 nan 0.000 0.452 1617 P HA -0.017 nan 4.420 nan 0.000 0.265 1617 P C -1.527 175.995 177.300 0.369 0.000 1.193 1617 P CA 0.367 63.614 63.100 0.246 0.000 0.765 1617 P CB 0.037 31.821 31.700 0.141 0.000 0.823 1618 Y N -0.858 119.520 120.300 0.129 0.000 2.625 1618 Y HA 0.697 5.229 4.550 -0.030 0.000 0.338 1618 Y C -0.811 175.149 175.900 0.099 0.000 1.123 1618 Y CA -1.301 56.895 58.100 0.161 0.000 1.046 1618 Y CB 1.518 40.132 38.460 0.256 0.000 1.299 1618 Y HN 0.269 nan 8.280 nan 0.000 0.464 1619 E N 1.884 122.195 120.200 0.185 0.000 2.299 1619 E HA 0.688 5.020 4.350 -0.030 0.000 0.265 1619 E C -1.521 175.135 176.600 0.094 0.000 0.911 1619 E CA -1.048 55.362 56.400 0.017 0.000 0.789 1619 E CB 3.249 33.004 29.700 0.092 0.000 1.246 1619 E HN 0.601 nan 8.360 nan 0.000 0.427 1620 I N 1.406 121.953 120.570 -0.039 0.000 2.498 1620 I HA 0.304 4.456 4.170 -0.030 0.000 0.290 1620 I C -1.024 175.059 176.117 -0.055 0.000 1.032 1620 I CA -1.022 60.267 61.300 -0.017 0.000 1.073 1620 I CB 2.065 40.054 38.000 -0.019 0.000 1.251 1620 I HN 0.169 nan 8.210 nan 0.000 0.426 1621 V N 6.844 126.652 119.914 -0.177 0.000 2.357 1621 V HA 0.322 4.424 4.120 -0.030 0.000 0.284 1621 V C -0.134 175.927 176.094 -0.055 0.000 1.018 1621 V CA -0.670 61.531 62.300 -0.166 0.000 0.841 1621 V CB 1.777 33.251 31.823 -0.582 0.000 0.991 1621 V HN 0.378 nan 8.190 nan 0.000 0.437 1622 V N 4.080 124.018 119.914 0.039 0.000 2.333 1622 V HA 0.285 4.387 4.120 -0.030 0.000 0.274 1622 V C -0.047 176.135 176.094 0.147 0.000 1.028 1622 V CA -0.449 61.919 62.300 0.113 0.000 0.851 1622 V CB 1.559 33.425 31.823 0.072 0.000 1.000 1622 V HN 0.901 nan 8.190 nan 0.000 0.456 1623 D N 4.906 125.394 120.400 0.147 0.000 2.441 1623 D HA 0.241 4.863 4.640 -0.030 0.000 0.221 1623 D C 0.671 177.063 176.300 0.152 0.000 1.156 1623 D CA -0.098 54.017 54.000 0.191 0.000 0.896 1623 D CB 0.946 41.832 40.800 0.143 0.000 1.028 1623 D HN 0.462 nan 8.370 nan 0.000 0.509 1624 L N 2.843 124.177 121.223 0.185 0.000 2.612 1624 L HA 0.076 4.398 4.340 -0.030 0.000 0.230 1624 L C 1.243 178.193 176.870 0.133 0.000 1.140 1624 L CA -0.085 54.835 54.840 0.133 0.000 0.896 1624 L CB -0.453 41.683 42.059 0.128 0.000 1.065 1624 L HN 0.419 nan 8.230 nan 0.000 0.447 1625 T N -2.107 112.557 114.554 0.184 0.000 2.908 1625 T HA -0.141 4.191 4.350 -0.030 0.000 0.301 1625 T C 0.990 175.793 174.700 0.172 0.000 1.019 1625 T CA 0.290 62.496 62.100 0.176 0.000 1.152 1625 T CB -0.018 68.988 68.868 0.230 0.000 0.966 1625 T HN 0.527 nan 8.240 nan 0.000 0.540 1626 H N 1.280 120.329 119.070 -0.035 0.000 2.861 1626 H HA -0.165 4.373 4.556 -0.030 0.000 0.289 1626 H C -0.491 174.749 175.328 -0.147 0.000 1.176 1626 H CA 1.016 56.966 56.048 -0.163 0.000 1.146 1626 H CB -1.510 28.117 29.762 -0.224 0.000 1.330 1626 H HN 0.837 nan 8.280 nan 0.000 0.379 1627 T N 0.401 114.874 114.554 -0.136 0.000 2.779 1627 T HA 0.471 4.803 4.350 -0.030 0.000 0.296 1627 T C 0.970 175.489 174.700 -0.301 0.000 0.938 1627 T CA 0.349 62.357 62.100 -0.153 0.000 1.119 1627 T CB 1.607 70.492 68.868 0.027 0.000 0.891 1627 T HN 0.541 nan 8.240 nan 0.000 0.526 1628 G N 3.191 111.602 108.800 -0.649 0.000 3.086 1628 G HA2 0.584 4.526 3.960 -0.030 0.000 0.282 1628 G HA3 0.584 4.526 3.960 -0.030 0.000 0.282 1628 G C -1.968 171.883 174.900 -1.749 0.000 1.343 1628 G CA -1.305 43.095 45.100 -1.166 0.000 0.895 1628 G HN 0.311 nan 8.290 nan 0.000 0.557 1629 P HA -0.133 nan 4.420 nan 0.000 0.219 1629 P C 1.733 178.805 177.300 -0.380 0.000 1.146 1629 P CA 1.999 64.606 63.100 -0.822 0.000 0.808 1629 P CB 0.065 31.573 31.700 -0.319 0.000 0.779 1630 S N -1.173 114.311 115.700 -0.360 0.000 2.603 1630 S HA -0.010 4.442 4.470 -0.030 0.000 0.229 1630 S C 1.099 175.624 174.600 -0.124 0.000 0.972 1630 S CA 0.437 58.529 58.200 -0.181 0.000 0.935 1630 S CB -1.249 61.858 63.200 -0.155 0.000 0.769 1630 S HN 0.263 nan 8.310 nan 0.000 0.536 1631 N N 1.030 119.631 118.700 -0.164 0.000 2.177 1631 N HA 0.161 4.883 4.740 -0.030 0.000 0.218 1631 N C -0.011 175.647 175.510 0.247 0.000 1.182 1631 N CA -0.551 52.545 53.050 0.077 0.000 0.882 1631 N CB 0.489 38.960 38.487 -0.026 0.000 1.052 1631 N HN 0.482 nan 8.380 nan 0.000 0.519 1632 R N 0.706 121.306 120.500 0.165 0.000 2.641 1632 R HA 0.144 4.466 4.340 -0.030 0.000 0.269 1632 R C -0.907 175.793 176.300 0.667 0.000 1.074 1632 R CA -0.063 56.231 56.100 0.323 0.000 1.133 1632 R CB 0.366 30.967 30.300 0.502 0.000 1.029 1632 R HN -0.032 nan 8.270 nan 0.000 0.488 1633 F N 1.997 122.172 119.950 0.375 0.000 2.391 1633 F HA 0.266 4.775 4.527 -0.030 0.000 0.359 1633 F C 0.688 176.817 175.800 0.548 0.000 1.122 1633 F CA -1.096 57.206 58.000 0.503 0.000 1.120 1633 F CB 1.505 40.693 39.000 0.313 0.000 1.142 1633 F HN 0.365 nan 8.300 nan 0.000 0.483 1634 K N 2.040 122.860 120.400 0.700 0.000 2.319 1634 K HA 0.046 4.348 4.320 -0.030 0.000 0.265 1634 K C 1.210 178.071 176.600 0.435 0.000 1.000 1634 K CA -0.117 56.486 56.287 0.527 0.000 0.943 1634 K CB 0.751 33.487 32.500 0.393 0.000 0.950 1634 K HN 0.639 nan 8.250 nan 0.000 0.485 1635 T N 1.681 116.455 114.554 0.367 0.000 2.624 1635 T HA -0.237 4.095 4.350 -0.030 0.000 0.266 1635 T C 1.135 175.950 174.700 0.191 0.000 1.050 1635 T CA 1.977 64.222 62.100 0.243 0.000 1.163 1635 T CB -0.249 68.782 68.868 0.272 0.000 0.861 1635 T HN 0.596 nan 8.240 nan 0.000 0.443 1636 D N -0.117 120.413 120.400 0.217 0.000 2.144 1636 D HA -0.002 4.620 4.640 -0.030 0.000 0.200 1636 D C 1.709 178.153 176.300 0.240 0.000 0.978 1636 D CA 0.549 54.660 54.000 0.184 0.000 0.833 1636 D CB -0.412 40.484 40.800 0.160 0.000 0.961 1636 D HN 0.319 nan 8.370 nan 0.000 0.470 1637 F N 1.382 121.409 119.950 0.128 0.000 2.146 1637 F HA -0.040 4.469 4.527 -0.030 0.000 0.298 1637 F C 2.120 178.058 175.800 0.229 0.000 1.096 1637 F CA 0.684 58.749 58.000 0.108 0.000 1.275 1637 F CB -0.507 38.560 39.000 0.112 0.000 1.008 1637 F HN -0.107 nan 8.300 nan 0.000 0.480 1638 L N -0.068 121.317 121.223 0.270 0.000 1.990 1638 L HA -0.283 4.039 4.340 -0.030 0.000 0.213 1638 L C 2.621 179.657 176.870 0.277 0.000 1.072 1638 L CA 2.287 57.289 54.840 0.271 0.000 0.755 1638 L CB -0.820 41.327 42.059 0.147 0.000 0.889 1638 L HN 0.390 nan 8.230 nan 0.000 0.432 1639 S N -1.195 114.598 115.700 0.156 0.000 2.423 1639 S HA -0.248 4.204 4.470 -0.030 0.000 0.231 1639 S C 1.917 176.603 174.600 0.142 0.000 1.014 1639 S CA 1.167 59.446 58.200 0.131 0.000 0.965 1639 S CB -0.280 62.942 63.200 0.038 0.000 0.785 1639 S HN 0.382 nan 8.310 nan 0.000 0.495 1640 K N 0.259 120.690 120.400 0.051 0.000 2.057 1640 K HA -0.104 4.198 4.320 -0.030 0.000 0.207 1640 K C 1.703 178.214 176.600 -0.148 0.000 1.049 1640 K CA 1.454 57.696 56.287 -0.076 0.000 0.931 1640 K CB -0.326 32.093 32.500 -0.136 0.000 0.714 1640 K HN 0.508 nan 8.250 nan 0.000 0.440 1641 W N -0.064 121.113 121.300 -0.204 0.000 2.331 1641 W HA -0.157 4.486 4.660 -0.029 0.000 0.291 1641 W C 1.486 177.983 176.519 -0.036 0.000 1.214 1641 W CA 0.940 58.162 57.345 -0.206 0.000 1.228 1641 W CB -0.201 29.067 29.460 -0.322 0.000 1.135 1641 W HN 0.050 nan 8.180 nan 0.000 0.537 1642 F N -0.881 119.178 119.950 0.181 0.000 2.797 1642 F HA 0.007 4.516 4.527 -0.030 0.000 0.302 1642 F C 1.897 177.661 175.800 -0.060 0.000 1.130 1642 F CA 0.747 58.761 58.000 0.023 0.000 1.387 1642 F CB -0.595 38.342 39.000 -0.105 0.000 1.107 1642 F HN -0.170 nan 8.300 nan 0.000 0.577 1643 V N -3.529 116.463 119.914 0.131 0.000 3.048 1643 V HA 0.005 4.107 4.120 -0.030 0.000 0.241 1643 V C 1.993 178.103 176.094 0.026 0.000 1.129 1643 V CA 0.855 63.184 62.300 0.049 0.000 1.128 1643 V CB -0.773 31.050 31.823 0.001 0.000 0.849 1643 V HN 0.069 nan 8.190 nan 0.000 0.475 1644 V N -1.399 118.458 119.914 -0.095 0.000 2.332 1644 V HA -0.032 4.070 4.120 -0.030 0.000 0.248 1644 V C 1.437 177.339 176.094 -0.320 0.000 1.055 1644 V CA 0.948 63.075 62.300 -0.289 0.000 1.038 1644 V CB -1.411 30.053 31.823 -0.598 0.000 0.651 1644 V HN 0.348 nan 8.190 nan 0.000 0.450 1645 F N 2.499 122.415 119.950 -0.057 0.000 2.410 1645 F HA 0.559 5.068 4.527 -0.030 0.000 0.334 1645 F C -1.478 174.170 175.800 -0.253 0.000 1.134 1645 F CA -2.689 55.159 58.000 -0.253 0.000 1.227 1645 F CB -0.330 38.302 39.000 -0.614 0.000 1.194 1645 F HN 0.032 nan 8.300 nan 0.000 0.571 1646 P HA 0.018 nan 4.420 nan 0.000 0.270 1646 P C 0.588 177.643 177.300 -0.408 0.000 1.227 1646 P CA 0.082 62.907 63.100 -0.458 0.000 0.788 1646 P CB 0.536 31.675 31.700 -0.935 0.000 0.926 1647 G N 1.149 109.840 108.800 -0.181 0.000 2.422 1647 G HA2 -0.259 3.683 3.960 -0.030 0.000 0.218 1647 G HA3 -0.259 3.683 3.960 -0.030 0.000 0.218 1647 G C 1.152 176.044 174.900 -0.014 0.000 1.146 1647 G CA 0.636 45.759 45.100 0.038 0.000 0.769 1647 G HN 0.591 nan 8.290 nan 0.000 0.547 1648 F N 1.312 121.259 119.950 -0.004 0.000 2.365 1648 F HA 0.339 4.848 4.527 -0.030 0.000 0.300 1648 F C 2.520 178.270 175.800 -0.083 0.000 1.090 1648 F CA 0.219 58.199 58.000 -0.032 0.000 1.408 1648 F CB -0.826 38.143 39.000 -0.052 0.000 1.060 1648 F HN 0.194 nan 8.300 nan 0.000 0.534 1649 A N 0.476 122.879 122.820 -0.695 0.000 1.902 1649 A HA -0.135 4.167 4.320 -0.030 0.000 0.217 1649 A C 2.008 179.432 177.584 -0.266 0.000 1.181 1649 A CA 1.608 53.310 52.037 -0.559 0.000 0.623 1649 A CB -1.523 16.824 19.000 -1.089 0.000 0.818 1649 A HN 0.539 nan 8.150 nan 0.000 0.443 1650 Y N 0.308 120.518 120.300 -0.150 0.000 2.314 1650 Y HA -0.125 4.407 4.550 -0.030 0.000 0.293 1650 Y C 2.132 177.984 175.900 -0.082 0.000 1.129 1650 Y CA 1.094 59.123 58.100 -0.118 0.000 1.201 1650 Y CB -0.123 38.284 38.460 -0.088 0.000 0.999 1650 Y HN 0.285 nan 8.280 nan 0.000 0.541 1651 D N -0.219 120.254 120.400 0.122 0.000 2.219 1651 D HA -0.134 4.488 4.640 -0.030 0.000 0.205 1651 D C 1.231 177.562 176.300 0.050 0.000 0.970 1651 D CA 0.846 54.899 54.000 0.088 0.000 0.851 1651 D CB -0.246 40.624 40.800 0.117 0.000 0.943 1651 D HN 0.393 nan 8.370 nan 0.000 0.488 1652 N N 0.414 119.163 118.700 0.082 0.000 2.467 1652 N HA -0.034 4.688 4.740 -0.030 0.000 0.184 1652 N C 0.141 175.535 175.510 -0.193 0.000 1.106 1652 N CA 0.067 53.166 53.050 0.082 0.000 0.892 1652 N CB 0.679 39.363 38.487 0.329 0.000 0.969 1652 N HN 0.011 nan 8.380 nan 0.000 0.454 1653 V N 2.050 121.715 119.914 -0.414 0.000 2.390 1653 V HA -0.008 4.094 4.120 -0.030 0.000 0.260 1653 V C 1.238 177.131 176.094 -0.334 0.000 1.043 1653 V CA 0.216 62.119 62.300 -0.661 0.000 1.047 1653 V CB 0.400 31.890 31.823 -0.555 0.000 1.066 1653 V HN 0.165 nan 8.190 nan 0.000 0.481 1654 S N 3.176 118.716 115.700 -0.267 0.000 2.428 1654 S HA 0.273 4.725 4.470 -0.030 0.000 0.230 1654 S C 0.771 175.254 174.600 -0.195 0.000 1.014 1654 S CA 0.848 58.956 58.200 -0.152 0.000 0.957 1654 S CB 0.151 63.310 63.200 -0.067 0.000 0.784 1654 S HN 1.032 nan 8.310 nan 0.000 0.499 1655 A N 0.426 123.069 122.820 -0.296 0.000 2.577 1655 A HA 0.619 4.921 4.320 -0.030 0.000 0.297 1655 A C -1.487 175.738 177.584 -0.598 0.000 1.060 1655 A CA -0.585 51.171 52.037 -0.468 0.000 0.697 1655 A CB 1.199 19.855 19.000 -0.574 0.000 1.281 1655 A HN 0.045 nan 8.150 nan 0.000 0.402 1656 V N 2.374 121.906 119.914 -0.637 0.000 2.407 1656 V HA 0.421 4.523 4.120 -0.030 0.000 0.291 1656 V C -1.352 174.369 176.094 -0.621 0.000 1.018 1656 V CA -0.370 61.622 62.300 -0.513 0.000 0.842 1656 V CB 0.871 32.497 31.823 -0.329 0.000 0.996 1656 V HN 0.739 nan 8.190 nan 0.000 0.426 1657 Y N 4.741 124.906 120.300 -0.224 0.000 2.341 1657 Y HA 0.553 5.085 4.550 -0.030 0.000 0.340 1657 Y C 0.306 176.092 175.900 -0.189 0.000 0.997 1657 Y CA -0.915 57.054 58.100 -0.218 0.000 1.149 1657 Y CB 1.222 39.577 38.460 -0.177 0.000 1.171 1657 Y HN 0.380 nan 8.280 nan 0.000 0.494 1658 I N 4.728 125.208 120.570 -0.149 0.000 2.307 1658 I HA 0.113 4.265 4.170 -0.030 0.000 0.289 1658 I C -0.824 175.331 176.117 0.064 0.000 1.021 1658 I CA -0.926 60.267 61.300 -0.177 0.000 1.224 1658 I CB 0.341 37.936 38.000 -0.674 0.000 1.376 1658 I HN 0.597 nan 8.210 nan 0.000 0.470 1659 Y N 6.444 126.763 120.300 0.032 0.000 2.341 1659 Y HA 0.301 4.833 4.550 -0.031 0.000 0.337 1659 Y C 0.946 176.910 175.900 0.106 0.000 1.014 1659 Y CA -0.241 57.910 58.100 0.086 0.000 1.111 1659 Y CB 0.963 39.471 38.460 0.080 0.000 1.194 1659 Y HN 0.714 nan 8.280 nan 0.000 0.462 1660 N N 2.700 121.180 118.700 -0.367 0.000 2.754 1660 N HA -0.302 4.420 4.740 -0.030 0.000 0.248 1660 N C -0.650 174.878 175.510 0.030 0.000 1.093 1660 N CA 0.265 53.214 53.050 -0.169 0.000 0.699 1660 N CB -0.924 37.527 38.487 -0.059 0.000 1.016 1660 N HN 0.563 nan 8.380 nan 0.000 0.552 1661 C N 1.362 120.720 119.300 0.096 0.000 2.665 1661 C HA 0.228 4.670 4.460 -0.030 0.000 0.416 1661 C C 0.725 175.783 174.990 0.113 0.000 1.305 1661 C CA 0.288 59.401 59.018 0.159 0.000 1.903 1661 C CB -0.285 27.632 27.740 0.294 0.000 2.704 1661 C HN 0.672 nan 8.230 nan 0.000 0.629 1662 N N 1.898 120.667 118.700 0.114 0.000 3.102 1662 N HA 0.390 5.112 4.740 -0.030 0.000 0.299 1662 N C 0.202 175.772 175.510 0.099 0.000 1.482 1662 N CA -0.524 52.582 53.050 0.094 0.000 0.785 1662 N CB 0.605 39.134 38.487 0.070 0.000 1.680 1662 N HN 0.401 nan 8.380 nan 0.000 0.594 1663 S N -1.119 114.642 115.700 0.102 0.000 2.359 1663 S HA -0.130 4.322 4.470 -0.030 0.000 0.224 1663 S C 1.117 175.772 174.600 0.091 0.000 1.035 1663 S CA 1.350 59.606 58.200 0.094 0.000 1.018 1663 S CB -0.648 62.621 63.200 0.116 0.000 0.876 1663 S HN 0.631 nan 8.310 nan 0.000 0.448 1664 W N 2.271 123.586 121.300 0.025 0.000 2.355 1664 W HA -0.150 4.492 4.660 -0.030 0.000 0.309 1664 W C 1.978 178.546 176.519 0.083 0.000 1.206 1664 W CA 1.054 58.421 57.345 0.037 0.000 1.284 1664 W CB -0.659 28.797 29.460 -0.008 0.000 1.145 1664 W HN 0.004 nan 8.180 nan 0.000 0.502 1665 V N 1.440 121.355 119.914 0.002 0.000 2.407 1665 V HA -0.327 3.775 4.120 -0.030 0.000 0.248 1665 V C 2.567 178.582 176.094 -0.132 0.000 1.055 1665 V CA 2.374 64.586 62.300 -0.147 0.000 1.049 1665 V CB -1.064 30.826 31.823 0.112 0.000 0.662 1665 V HN 0.278 nan 8.190 nan 0.000 0.455 1666 R N 0.281 120.745 120.500 -0.060 0.000 2.083 1666 R HA -0.250 4.072 4.340 -0.030 0.000 0.237 1666 R C 2.323 178.563 176.300 -0.100 0.000 1.137 1666 R CA 2.177 58.250 56.100 -0.045 0.000 0.951 1666 R CB -0.271 30.012 30.300 -0.028 0.000 0.851 1666 R HN 0.511 nan 8.270 nan 0.000 0.434 1667 E N -0.170 119.925 120.200 -0.174 0.000 2.110 1667 E HA -0.234 4.098 4.350 -0.030 0.000 0.193 1667 E C 1.693 178.168 176.600 -0.209 0.000 0.988 1667 E CA 1.511 57.799 56.400 -0.187 0.000 0.804 1667 E CB -0.540 29.034 29.700 -0.211 0.000 0.745 1667 E HN 0.533 nan 8.360 nan 0.000 0.458 1668 Y N 0.830 120.804 120.300 -0.543 0.000 2.207 1668 Y HA -0.236 4.296 4.550 -0.030 0.000 0.287 1668 Y C 2.337 178.196 175.900 -0.069 0.000 1.156 1668 Y CA 2.617 60.482 58.100 -0.392 0.000 1.182 1668 Y CB -0.609 37.363 38.460 -0.812 0.000 0.979 1668 Y HN 0.250 nan 8.280 nan 0.000 0.521 1669 T N -2.405 112.159 114.554 0.018 0.000 2.951 1669 T HA -0.114 4.218 4.350 -0.030 0.000 0.268 1669 T C 1.732 176.395 174.700 -0.062 0.000 1.073 1669 T CA 1.407 63.513 62.100 0.010 0.000 1.134 1669 T CB -0.266 68.640 68.868 0.063 0.000 0.884 1669 T HN 0.322 nan 8.240 nan 0.000 0.479 1670 K N -0.279 120.078 120.400 -0.071 0.000 2.062 1670 K HA 0.006 4.308 4.320 -0.030 0.000 0.205 1670 K C 2.098 178.647 176.600 -0.086 0.000 1.051 1670 K CA 1.215 57.461 56.287 -0.068 0.000 0.941 1670 K CB -0.355 32.113 32.500 -0.054 0.000 0.719 1670 K HN 0.355 nan 8.250 nan 0.000 0.440 1671 Y N 1.001 121.129 120.300 -0.286 0.000 2.274 1671 Y HA -0.183 4.350 4.550 -0.030 0.000 0.290 1671 Y C 1.494 177.085 175.900 -0.514 0.000 1.145 1671 Y CA 1.513 59.373 58.100 -0.400 0.000 1.203 1671 Y CB 0.039 38.201 38.460 -0.496 0.000 0.984 1671 Y HN 0.149 nan 8.280 nan 0.000 0.533 1672 H N 0.174 118.988 119.070 -0.426 0.000 2.505 1672 H HA 0.086 4.623 4.556 -0.030 0.000 0.289 1672 H C 1.906 177.048 175.328 -0.309 0.000 1.052 1672 H CA 0.502 56.262 56.048 -0.479 0.000 1.156 1672 H CB 0.055 29.483 29.762 -0.557 0.000 1.507 1672 H HN 0.509 nan 8.280 nan 0.000 0.548 1673 E N 2.224 122.323 120.200 -0.169 0.000 2.086 1673 E HA -0.228 4.104 4.350 -0.030 0.000 0.200 1673 E C 1.558 178.080 176.600 -0.130 0.000 1.012 1673 E CA 1.036 57.363 56.400 -0.122 0.000 0.812 1673 E CB 0.139 29.776 29.700 -0.105 0.000 0.743 1673 E HN 0.470 nan 8.360 nan 0.000 0.453 1674 R N 0.195 120.605 120.500 -0.149 0.000 2.103 1674 R HA -0.130 4.192 4.340 -0.030 0.000 0.242 1674 R C 2.730 178.935 176.300 -0.158 0.000 1.142 1674 R CA 1.670 57.688 56.100 -0.138 0.000 0.960 1674 R CB -0.469 29.748 30.300 -0.138 0.000 0.858 1674 R HN 0.286 nan 8.270 nan 0.000 0.439 1675 L N 0.785 121.898 121.223 -0.184 0.000 2.068 1675 L HA -0.055 4.267 4.340 -0.030 0.000 0.204 1675 L C 1.873 178.538 176.870 -0.341 0.000 1.076 1675 L CA 1.038 55.722 54.840 -0.261 0.000 0.753 1675 L CB -0.031 41.873 42.059 -0.258 0.000 0.910 1675 L HN 0.172 nan 8.230 nan 0.000 0.439 1676 L N -0.481 120.591 121.223 -0.252 0.000 2.642 1676 L HA -0.167 4.155 4.340 -0.030 0.000 0.236 1676 L C 2.380 179.160 176.870 -0.149 0.000 1.169 1676 L CA 0.779 55.494 54.840 -0.209 0.000 0.851 1676 L CB -1.021 40.991 42.059 -0.077 0.000 0.968 1676 L HN 0.385 nan 8.230 nan 0.000 0.453 1677 T N 0.317 114.780 114.554 -0.152 0.000 2.714 1677 T HA -0.237 4.095 4.350 -0.030 0.000 0.268 1677 T C 1.967 176.616 174.700 -0.085 0.000 1.036 1677 T CA 1.861 63.898 62.100 -0.105 0.000 1.148 1677 T CB -0.291 68.512 68.868 -0.108 0.000 0.856 1677 T HN 0.569 nan 8.240 nan 0.000 0.462 1678 G N 1.579 110.311 108.800 -0.114 0.000 2.513 1678 G HA2 -0.080 3.862 3.960 -0.030 0.000 0.219 1678 G HA3 -0.080 3.862 3.960 -0.030 0.000 0.219 1678 G C 0.726 175.620 174.900 -0.010 0.000 1.160 1678 G CA 1.112 46.178 45.100 -0.057 0.000 0.767 1678 G HN 0.582 nan 8.290 nan 0.000 0.571 1683 K N 1.684 122.075 120.400 -0.016 0.000 2.773 1683 K HA 0.082 4.384 4.320 -0.030 0.000 0.222 1683 K C 1.285 177.859 176.600 -0.044 0.000 0.985 1683 K CA -0.010 56.269 56.287 -0.014 0.000 1.126 1683 K CB -0.198 32.301 32.500 -0.002 0.000 0.919 1683 K HN 0.505 nan 8.250 nan 0.000 0.487 1684 R N 0.204 120.661 120.500 -0.073 0.000 2.240 1684 R HA 0.106 4.428 4.340 -0.030 0.000 0.203 1684 R C 0.468 176.644 176.300 -0.206 0.000 1.011 1684 R CA 0.246 56.263 56.100 -0.138 0.000 1.007 1684 R CB 0.111 30.327 30.300 -0.139 0.000 0.911 1684 R HN 0.145 nan 8.270 nan 0.000 0.468 1685 L N 2.218 123.352 121.223 -0.150 0.000 2.315 1685 L HA 0.181 4.503 4.340 -0.030 0.000 0.283 1685 L C -0.554 176.219 176.870 -0.162 0.000 1.089 1685 L CA -0.311 54.406 54.840 -0.206 0.000 0.833 1685 L CB 1.343 43.331 42.059 -0.118 0.000 1.170 1685 L HN -0.151 nan 8.230 nan 0.000 0.442 1686 V N 4.484 124.228 119.914 -0.283 0.000 2.407 1686 V HA 0.335 4.437 4.120 -0.030 0.000 0.291 1686 V C -0.263 175.774 176.094 -0.094 0.000 1.018 1686 V CA -0.522 61.711 62.300 -0.111 0.000 0.842 1686 V CB 1.407 33.129 31.823 -0.169 0.000 0.996 1686 V HN 0.347 nan 8.190 nan 0.000 0.426 1687 F N 4.880 124.852 119.950 0.036 0.000 2.420 1687 F HA 0.480 4.988 4.527 -0.031 0.000 0.352 1687 F C 0.473 176.333 175.800 0.100 0.000 1.108 1687 F CA -0.634 57.402 58.000 0.059 0.000 1.162 1687 F CB 1.148 40.164 39.000 0.026 0.000 1.118 1687 F HN 0.242 nan 8.300 nan 0.000 0.510 1688 I N 4.490 125.213 120.570 0.256 0.000 2.282 1688 I HA 0.082 4.234 4.170 -0.030 0.000 0.290 1688 I C 0.554 176.771 176.117 0.166 0.000 1.090 1688 I CA -0.183 61.251 61.300 0.224 0.000 1.231 1688 I CB 0.440 38.600 38.000 0.268 0.000 1.434 1688 I HN 0.608 nan 8.210 nan 0.000 0.487 1689 D N 3.755 124.281 120.400 0.210 0.000 2.349 1689 D HA 0.014 4.636 4.640 -0.030 0.000 0.224 1689 D C 0.423 176.812 176.300 0.149 0.000 1.029 1689 D CA 0.558 54.699 54.000 0.236 0.000 0.879 1689 D CB 0.705 41.755 40.800 0.417 0.000 0.906 1689 D HN 0.449 nan 8.370 nan 0.000 0.528 1690 C N 1.196 120.564 119.300 0.114 0.000 3.046 1690 C HA 0.188 4.630 4.460 -0.030 0.000 0.388 1690 C C -1.704 173.365 174.990 0.132 0.000 1.041 1690 C CA -1.478 57.592 59.018 0.086 0.000 1.241 1690 C CB 1.841 29.634 27.740 0.088 0.000 1.638 1690 C HN -0.045 nan 8.230 nan 0.000 0.539 1691 P HA -0.017 nan 4.420 nan 0.000 0.222 1691 P C 1.259 178.660 177.300 0.169 0.000 1.142 1691 P CA 2.107 65.371 63.100 0.274 0.000 0.788 1691 P CB 0.048 31.908 31.700 0.267 0.000 0.767 1692 G N 0.915 109.793 108.800 0.130 0.000 2.396 1692 G HA2 -0.154 3.788 3.960 -0.030 0.000 0.214 1692 G HA3 -0.154 3.788 3.960 -0.030 0.000 0.214 1692 G C 1.600 176.557 174.900 0.096 0.000 1.166 1692 G CA 0.235 45.398 45.100 0.106 0.000 0.793 1692 G HN 0.139 nan 8.290 nan 0.000 0.533 1693 K N 0.476 120.946 120.400 0.117 0.000 2.362 1693 K HA 0.043 4.345 4.320 -0.030 0.000 0.202 1693 K C 2.209 178.903 176.600 0.158 0.000 1.045 1693 K CA 0.207 56.575 56.287 0.134 0.000 0.936 1693 K CB -0.475 32.130 32.500 0.174 0.000 0.747 1693 K HN 0.327 nan 8.250 nan 0.000 0.467 1694 L N 0.564 121.862 121.223 0.124 0.000 2.131 1694 L HA -0.165 4.157 4.340 -0.030 0.000 0.210 1694 L C 2.196 179.070 176.870 0.006 0.000 1.092 1694 L CA 1.134 56.004 54.840 0.050 0.000 0.759 1694 L CB -0.439 41.606 42.059 -0.023 0.000 0.903 1694 L HN 0.118 nan 8.230 nan 0.000 0.435 1695 A N -0.214 122.605 122.820 -0.002 0.000 1.978 1695 A HA -0.239 4.063 4.320 -0.030 0.000 0.220 1695 A C 1.867 179.422 177.584 -0.048 0.000 1.170 1695 A CA 1.532 53.559 52.037 -0.018 0.000 0.636 1695 A CB -0.459 18.559 19.000 0.030 0.000 0.810 1695 A HN 0.562 nan 8.150 nan 0.000 0.448 1696 E N -1.462 118.684 120.200 -0.089 0.000 2.463 1696 E HA -0.179 4.153 4.350 -0.030 0.000 0.201 1696 E C 0.826 177.106 176.600 -0.534 0.000 1.045 1696 E CA 1.215 57.448 56.400 -0.278 0.000 0.872 1696 E CB -0.149 29.360 29.700 -0.318 0.000 0.797 1696 E HN 0.924 nan 8.360 nan 0.000 0.538 1697 H N -1.674 117.366 119.070 -0.049 0.000 3.583 1697 H HA 0.327 4.865 4.556 -0.030 0.000 0.251 1697 H C -0.010 175.260 175.328 -0.097 0.000 1.060 1697 H CA -0.070 55.946 56.048 -0.054 0.000 1.159 1697 H CB 1.259 30.955 29.762 -0.109 0.000 1.496 1697 H HN -0.098 nan 8.280 nan 0.000 0.540 1698 I N 1.627 122.177 120.570 -0.033 0.000 2.512 1698 I HA 0.212 4.364 4.170 -0.030 0.000 0.287 1698 I C -0.851 175.245 176.117 -0.036 0.000 1.069 1698 I CA -1.028 60.242 61.300 -0.051 0.000 1.056 1698 I CB 2.526 40.456 38.000 -0.117 0.000 1.229 1698 I HN -0.002 nan 8.210 nan 0.000 0.429 1699 E N 4.036 124.233 120.200 -0.004 0.000 2.437 1699 E HA -0.048 4.284 4.350 -0.030 0.000 0.263 1699 E C 1.012 177.635 176.600 0.038 0.000 1.030 1699 E CA 0.103 56.517 56.400 0.025 0.000 0.934 1699 E CB 0.462 30.182 29.700 0.033 0.000 0.943 1699 E HN 0.435 nan 8.360 nan 0.000 0.444 1700 H N 2.320 121.385 119.070 -0.008 0.000 2.289 1700 H HA -0.191 4.346 4.556 -0.030 0.000 0.294 1700 H C 1.300 176.621 175.328 -0.011 0.000 1.095 1700 H CA 1.932 57.975 56.048 -0.008 0.000 1.256 1700 H CB 0.346 30.104 29.762 -0.006 0.000 1.359 1700 H HN 0.492 nan 8.280 nan 0.000 0.487 1701 E N 0.277 120.590 120.200 0.189 0.000 2.401 1701 E HA -0.098 4.234 4.350 -0.030 0.000 0.199 1701 E C 1.957 178.588 176.600 0.052 0.000 1.023 1701 E CA 0.452 56.918 56.400 0.110 0.000 0.859 1701 E CB 0.019 29.755 29.700 0.061 0.000 0.780 1701 E HN 0.425 nan 8.360 nan 0.000 0.523 1702 Q N -0.341 119.480 119.800 0.035 0.000 2.408 1702 Q HA 0.098 4.420 4.340 -0.030 0.000 0.205 1702 Q C 0.011 176.021 176.000 0.017 0.000 0.919 1702 Q CA 0.197 56.011 55.803 0.018 0.000 0.932 1702 Q CB 0.372 29.119 28.738 0.015 0.000 1.058 1702 Q HN 0.431 nan 8.270 nan 0.000 0.517 1703 Q N 0.715 120.508 119.800 -0.012 0.000 2.352 1703 Q HA 0.132 4.454 4.340 -0.030 0.000 0.260 1703 Q C -0.241 175.718 176.000 -0.070 0.000 0.976 1703 Q CA 0.631 56.421 55.803 -0.022 0.000 0.881 1703 Q CB 0.632 29.279 28.738 -0.152 0.000 1.235 1703 Q HN -0.120 nan 8.270 nan 0.000 0.419 1704 K N 2.906 123.205 120.400 -0.168 0.000 3.301 1704 K HA 0.270 4.572 4.320 -0.030 0.000 0.170 1704 K C -0.848 175.295 176.600 -0.762 0.000 1.061 1704 K CA -0.150 55.895 56.287 -0.404 0.000 0.807 1704 K CB 0.556 32.868 32.500 -0.314 0.000 0.889 1704 K HN 0.452 nan 8.250 nan 0.000 0.564 1705 L N 2.013 122.960 121.223 -0.460 0.000 2.439 1705 L HA 0.189 4.511 4.340 -0.030 0.000 0.269 1705 L C -1.934 174.808 176.870 -0.213 0.000 1.179 1705 L CA -1.718 52.927 54.840 -0.325 0.000 0.828 1705 L CB 0.065 41.969 42.059 -0.259 0.000 1.106 1705 L HN 0.005 nan 8.230 nan 0.000 0.467 1706 P HA -0.080 nan 4.420 nan 0.000 0.264 1706 P C -0.010 177.244 177.300 -0.076 0.000 1.179 1706 P CA 0.163 63.219 63.100 -0.073 0.000 0.763 1706 P CB 0.682 32.381 31.700 -0.001 0.000 0.806 1707 A N 3.771 126.542 122.820 -0.081 0.000 1.902 1707 A HA -0.166 4.136 4.320 -0.030 0.000 0.217 1707 A C 2.130 179.690 177.584 -0.039 0.000 1.181 1707 A CA 2.049 54.049 52.037 -0.061 0.000 0.623 1707 A CB -1.557 17.404 19.000 -0.065 0.000 0.818 1707 A HN 0.566 nan 8.150 nan 0.000 0.443 1708 A N -1.107 121.692 122.820 -0.036 0.000 1.972 1708 A HA -0.075 4.227 4.320 -0.030 0.000 0.219 1708 A C 2.263 179.847 177.584 -0.001 0.000 1.169 1708 A CA 2.267 54.287 52.037 -0.029 0.000 0.635 1708 A CB -1.045 17.935 19.000 -0.032 0.000 0.810 1708 A HN 0.445 nan 8.150 nan 0.000 0.446 1709 T N -0.007 114.559 114.554 0.020 0.000 2.770 1709 T HA -0.047 4.285 4.350 -0.030 0.000 0.263 1709 T C 1.733 176.471 174.700 0.064 0.000 1.039 1709 T CA 1.255 63.395 62.100 0.068 0.000 1.142 1709 T CB -0.285 68.621 68.868 0.064 0.000 0.868 1709 T HN 0.204 nan 8.240 nan 0.000 0.435 1710 L N 1.554 122.788 121.223 0.018 0.000 2.079 1710 L HA 0.001 4.323 4.340 -0.030 0.000 0.210 1710 L C 2.776 179.664 176.870 0.030 0.000 1.081 1710 L CA 1.510 56.364 54.840 0.022 0.000 0.752 1710 L CB -1.389 40.665 42.059 -0.009 0.000 0.896 1710 L HN 0.262 nan 8.230 nan 0.000 0.433 1711 A N -1.085 121.742 122.820 0.011 0.000 2.024 1711 A HA -0.174 4.128 4.320 -0.030 0.000 0.220 1711 A C 2.276 179.867 177.584 0.013 0.000 1.164 1711 A CA 1.348 53.387 52.037 0.003 0.000 0.643 1711 A CB -0.720 18.268 19.000 -0.019 0.000 0.806 1711 A HN 0.432 nan 8.150 nan 0.000 0.451 1712 L N -0.788 120.453 121.223 0.030 0.000 2.353 1712 L HA -0.150 4.172 4.340 -0.030 0.000 0.220 1712 L C 1.996 178.896 176.870 0.050 0.000 1.133 1712 L CA 1.089 55.955 54.840 0.043 0.000 0.798 1712 L CB -0.358 41.748 42.059 0.078 0.000 0.922 1712 L HN 0.477 nan 8.230 nan 0.000 0.445 1713 E N -0.426 119.809 120.200 0.058 0.000 2.489 1713 E HA 0.022 4.354 4.350 -0.030 0.000 0.193 1713 E C 0.057 176.677 176.600 0.033 0.000 1.057 1713 E CA -0.006 56.428 56.400 0.056 0.000 0.866 1713 E CB 0.309 30.057 29.700 0.081 0.000 0.916 1713 E HN 0.507 nan 8.360 nan 0.000 0.500 1714 E N 1.124 121.338 120.200 0.023 0.000 2.231 1714 E HA 0.092 4.424 4.350 -0.030 0.000 0.277 1714 E C -0.753 175.849 176.600 0.004 0.000 0.999 1714 E CA -0.529 55.878 56.400 0.012 0.000 0.827 1714 E CB 0.855 30.561 29.700 0.009 0.000 1.101 1714 E HN -0.096 nan 8.360 nan 0.000 0.393 1715 D N 1.587 121.984 120.400 -0.004 0.000 2.737 1715 D HA -0.176 4.446 4.640 -0.030 0.000 0.238 1715 D C -1.373 174.916 176.300 -0.018 0.000 1.157 1715 D CA 0.612 54.605 54.000 -0.011 0.000 0.694 1715 D CB -0.754 40.045 40.800 -0.003 0.000 1.021 1715 D HN 0.295 nan 8.370 nan 0.000 0.420 1716 L N 0.748 121.952 121.223 -0.032 0.000 2.307 1716 L HA 0.357 4.679 4.340 -0.030 0.000 0.282 1716 L C 0.938 177.744 176.870 -0.107 0.000 1.051 1716 L CA -0.687 54.122 54.840 -0.051 0.000 0.804 1716 L CB 1.364 43.396 42.059 -0.045 0.000 1.197 1716 L HN -0.103 nan 8.230 nan 0.000 0.431 1717 K N 3.350 123.669 120.400 -0.135 0.000 2.266 1717 K HA 0.364 4.666 4.320 -0.030 0.000 0.274 1717 K C -0.945 175.387 176.600 -0.446 0.000 1.090 1717 K CA -0.451 55.667 56.287 -0.281 0.000 0.925 1717 K CB 1.365 33.720 32.500 -0.242 0.000 1.225 1717 K HN 0.284 nan 8.250 nan 0.000 0.458 1718 V N 4.575 124.188 119.914 -0.502 0.000 2.407 1718 V HA 0.298 4.400 4.120 -0.030 0.000 0.278 1718 V C -0.438 175.219 176.094 -0.728 0.000 1.037 1718 V CA -0.592 61.394 62.300 -0.522 0.000 0.900 1718 V CB 0.123 31.677 31.823 -0.447 0.000 0.983 1718 V HN 0.496 nan 8.190 nan 0.000 0.459 1719 F N 4.151 123.904 119.950 -0.328 0.000 2.325 1719 F HA 0.492 4.993 4.527 -0.043 0.000 0.369 1719 F C 0.816 176.500 175.800 -0.195 0.000 1.095 1719 F CA -0.577 57.250 58.000 -0.288 0.000 1.082 1719 F CB 0.553 39.281 39.000 -0.453 0.000 1.289 1719 F HN 0.513 nan 8.300 nan 0.000 0.462 1720 H N 1.465 120.663 119.070 0.214 0.000 2.544 1720 H HA 0.201 4.740 4.556 -0.028 0.000 0.365 1720 H C 0.447 175.952 175.328 0.296 0.000 1.268 1720 H CA -0.278 55.881 56.048 0.184 0.000 1.400 1720 H CB 0.506 30.330 29.762 0.103 0.000 1.538 1720 H HN 0.610 nan 8.280 nan 0.000 0.597 1721 N N -1.774 117.129 118.700 0.339 0.000 2.747 1721 N HA -0.167 4.555 4.740 -0.030 0.000 0.249 1721 N C -0.595 175.074 175.510 0.264 0.000 1.107 1721 N CA 0.396 53.583 53.050 0.227 0.000 0.707 1721 N CB -0.808 37.763 38.487 0.139 0.000 1.054 1721 N HN 0.681 nan 8.380 nan 0.000 0.555 1722 A N 0.053 123.084 122.820 0.351 0.000 2.257 1722 A HA 0.742 5.044 4.320 -0.030 0.000 0.289 1722 A C 0.011 177.741 177.584 0.243 0.000 1.095 1722 A CA -0.332 51.930 52.037 0.375 0.000 0.836 1722 A CB 0.848 20.009 19.000 0.269 0.000 1.111 1722 A HN 0.239 nan 8.150 nan 0.000 0.497 1723 L N 1.017 122.384 121.223 0.242 0.000 2.404 1723 L HA 0.397 4.719 4.340 -0.030 0.000 0.272 1723 L C -0.357 176.645 176.870 0.220 0.000 0.980 1723 L CA -0.455 54.496 54.840 0.186 0.000 0.836 1723 L CB 1.539 43.665 42.059 0.112 0.000 1.238 1723 L HN 0.907 nan 8.230 nan 0.000 0.408 1724 K N 5.792 126.322 120.400 0.217 0.000 2.258 1724 K HA 0.458 4.760 4.320 -0.030 0.000 0.284 1724 K C -1.107 175.460 176.600 -0.055 0.000 1.051 1724 K CA -0.514 55.819 56.287 0.077 0.000 0.923 1724 K CB 0.828 33.408 32.500 0.134 0.000 1.046 1724 K HN 0.598 nan 8.250 nan 0.000 0.474 1725 L N 4.085 125.208 121.223 -0.167 0.000 2.292 1725 L HA 0.607 4.929 4.340 -0.030 0.000 0.284 1725 L C 0.067 176.858 176.870 -0.131 0.000 1.065 1725 L CA -0.364 54.403 54.840 -0.122 0.000 0.806 1725 L CB 1.368 43.353 42.059 -0.123 0.000 1.175 1725 L HN 0.937 nan 8.230 nan 0.000 0.431 1726 A N 0.799 123.579 122.820 -0.067 0.000 2.573 1726 A HA 0.256 4.558 4.320 -0.030 0.000 0.310 1726 A C 0.270 177.869 177.584 0.026 0.000 1.142 1726 A CA -0.416 51.603 52.037 -0.030 0.000 0.620 1726 A CB 0.230 19.215 19.000 -0.024 0.000 1.382 1726 A HN 0.721 nan 8.150 nan 0.000 0.545 1727 H N 0.233 119.277 119.070 -0.042 0.000 2.353 1727 H HA -0.002 4.536 4.556 -0.030 0.000 0.298 1727 H C 0.151 175.464 175.328 -0.025 0.000 1.103 1727 H CA 2.519 58.548 56.048 -0.031 0.000 1.293 1727 H CB 0.069 29.815 29.762 -0.027 0.000 1.372 1727 H HN 0.383 nan 8.280 nan 0.000 0.501 1728 K N 1.456 121.850 120.400 -0.009 0.000 2.358 1728 K HA 0.164 4.466 4.320 -0.030 0.000 0.260 1728 K C -1.073 175.513 176.600 -0.023 0.000 0.956 1728 K CA -0.821 55.431 56.287 -0.058 0.000 0.834 1728 K CB 1.780 34.264 32.500 -0.028 0.000 1.102 1728 K HN 0.170 nan 8.250 nan 0.000 0.431 1729 D N 1.604 121.986 120.400 -0.030 0.000 2.362 1729 D HA 0.103 4.725 4.640 -0.030 0.000 0.242 1729 D C 0.097 176.409 176.300 0.019 0.000 1.132 1729 D CA 0.428 54.424 54.000 -0.007 0.000 0.907 1729 D CB 1.385 42.180 40.800 -0.008 0.000 1.195 1729 D HN 0.454 nan 8.370 nan 0.000 0.429 1730 T N -0.703 113.879 114.554 0.047 0.000 2.971 1730 T HA 0.317 4.649 4.350 -0.030 0.000 0.304 1730 T C -0.674 174.092 174.700 0.109 0.000 1.038 1730 T CA -1.040 61.105 62.100 0.074 0.000 1.007 1730 T CB 0.732 69.649 68.868 0.081 0.000 1.055 1730 T HN 0.137 nan 8.240 nan 0.000 0.451 1731 K N 2.839 123.302 120.400 0.106 0.000 2.412 1731 K HA 0.524 4.826 4.320 -0.030 0.000 0.281 1731 K C 0.238 176.927 176.600 0.147 0.000 1.027 1731 K CA -0.468 55.893 56.287 0.124 0.000 0.989 1731 K CB 0.912 33.474 32.500 0.104 0.000 0.935 1731 K HN 0.648 nan 8.250 nan 0.000 0.475 1732 V N -1.601 118.412 119.914 0.165 0.000 3.206 1732 V HA 0.545 4.647 4.120 -0.030 0.000 0.305 1732 V C -0.782 175.399 176.094 0.146 0.000 1.257 1732 V CA -0.983 61.411 62.300 0.157 0.000 1.057 1732 V CB 2.254 34.188 31.823 0.185 0.000 1.075 1732 V HN 0.587 nan 8.190 nan 0.000 0.443 1733 S N 1.307 117.073 115.700 0.110 0.000 2.482 1733 S HA 0.774 5.226 4.470 -0.030 0.000 0.303 1733 S C -0.562 174.048 174.600 0.018 0.000 1.091 1733 S CA -0.463 57.788 58.200 0.085 0.000 1.057 1733 S CB 1.140 64.398 63.200 0.097 0.000 1.031 1733 S HN 0.665 nan 8.310 nan 0.000 0.485 1734 I N 3.523 124.087 120.570 -0.010 0.000 2.339 1734 I HA 0.376 4.528 4.170 -0.030 0.000 0.290 1734 I C -0.297 175.842 176.117 0.036 0.000 0.994 1734 I CA -0.489 60.791 61.300 -0.035 0.000 1.191 1734 I CB 1.221 39.144 38.000 -0.128 0.000 1.343 1734 I HN 0.339 nan 8.210 nan 0.000 0.458 1735 K N 6.152 126.565 120.400 0.022 0.000 2.376 1735 K HA 0.624 4.926 4.320 -0.030 0.000 0.257 1735 K C -1.247 175.378 176.600 0.041 0.000 0.939 1735 K CA -0.763 55.527 56.287 0.004 0.000 0.809 1735 K CB 2.800 35.289 32.500 -0.019 0.000 1.121 1735 K HN 0.256 nan 8.250 nan 0.000 0.425 1736 V N 2.157 122.096 119.914 0.041 0.000 2.384 1736 V HA 0.506 4.608 4.120 -0.030 0.000 0.287 1736 V C 0.459 176.570 176.094 0.028 0.000 1.020 1736 V CA -0.676 61.658 62.300 0.057 0.000 0.850 1736 V CB 1.300 33.182 31.823 0.099 0.000 0.987 1736 V HN 0.971 nan 8.190 nan 0.000 0.436 1737 G N 2.290 111.110 108.800 0.033 0.000 2.932 1737 G HA2 0.485 4.427 3.960 -0.030 0.000 0.283 1737 G HA3 0.485 4.427 3.960 -0.030 0.000 0.283 1737 G C 0.871 175.785 174.900 0.025 0.000 1.336 1737 G CA 0.202 45.315 45.100 0.021 0.000 1.056 1737 G HN 0.731 nan 8.290 nan 0.000 0.522 1738 S N -1.746 113.964 115.700 0.016 0.000 2.447 1738 S HA -0.094 4.358 4.470 -0.030 0.000 0.233 1738 S C 1.680 176.284 174.600 0.006 0.000 1.006 1738 S CA 1.834 60.042 58.200 0.014 0.000 0.957 1738 S CB -0.246 62.961 63.200 0.011 0.000 0.773 1738 S HN 0.938 nan 8.310 nan 0.000 0.507 1739 T N -2.532 112.016 114.554 -0.010 0.000 3.043 1739 T HA 0.746 5.078 4.350 -0.030 0.000 0.272 1739 T C 0.129 174.797 174.700 -0.053 0.000 0.990 1739 T CA 0.162 62.235 62.100 -0.045 0.000 0.897 1739 T CB 0.559 69.366 68.868 -0.101 0.000 1.111 1739 T HN 0.670 nan 8.240 nan 0.000 0.529 1740 A N 0.324 123.151 122.820 0.011 0.000 2.601 1740 A HA 0.706 5.008 4.320 -0.030 0.000 0.291 1740 A C -1.665 175.976 177.584 0.094 0.000 1.075 1740 A CA -0.719 51.364 52.037 0.076 0.000 0.671 1740 A CB 1.348 20.436 19.000 0.146 0.000 1.277 1740 A HN 0.238 nan 8.150 nan 0.000 0.417 1741 V N 1.360 121.363 119.914 0.149 0.000 2.459 1741 V HA 0.509 4.611 4.120 -0.030 0.000 0.295 1741 V C -0.358 175.858 176.094 0.203 0.000 1.029 1741 V CA -0.265 62.133 62.300 0.164 0.000 0.874 1741 V CB 1.405 33.343 31.823 0.192 0.000 0.985 1741 V HN 0.852 nan 8.190 nan 0.000 0.438 1742 Q N 2.876 122.758 119.800 0.136 0.000 2.330 1742 Q HA 0.622 4.944 4.340 -0.030 0.000 0.269 1742 Q C -0.915 175.152 176.000 0.111 0.000 1.022 1742 Q CA -0.617 55.251 55.803 0.109 0.000 0.796 1742 Q CB 2.866 31.641 28.738 0.062 0.000 1.271 1742 Q HN 0.675 nan 8.270 nan 0.000 0.450 1743 V N 1.260 121.270 119.914 0.160 0.000 2.357 1743 V HA 0.572 4.674 4.120 -0.030 0.000 0.284 1743 V C -0.844 175.328 176.094 0.131 0.000 1.018 1743 V CA 0.001 62.387 62.300 0.143 0.000 0.841 1743 V CB 1.462 33.421 31.823 0.227 0.000 0.991 1743 V HN 0.714 nan 8.190 nan 0.000 0.437 1744 T N 5.152 119.761 114.554 0.092 0.000 2.771 1744 T HA 0.419 4.751 4.350 -0.030 0.000 0.281 1744 T C 0.261 175.022 174.700 0.102 0.000 0.982 1744 T CA -0.193 61.955 62.100 0.080 0.000 0.978 1744 T CB 1.206 70.091 68.868 0.028 0.000 0.930 1744 T HN 0.841 nan 8.240 nan 0.000 0.447 1745 S N 2.020 117.807 115.700 0.146 0.000 2.549 1745 S HA 0.298 4.750 4.470 -0.030 0.000 0.283 1745 S C 1.290 175.995 174.600 0.175 0.000 1.320 1745 S CA -0.687 57.626 58.200 0.189 0.000 1.058 1745 S CB 0.758 64.103 63.200 0.242 0.000 0.882 1745 S HN 0.857 nan 8.310 nan 0.000 0.498 1746 A N 2.175 125.087 122.820 0.153 0.000 2.345 1746 A HA 0.259 4.561 4.320 -0.030 0.000 0.225 1746 A C 0.568 178.334 177.584 0.303 0.000 1.243 1746 A CA -0.027 52.067 52.037 0.095 0.000 0.875 1746 A CB 0.009 19.053 19.000 0.074 0.000 0.929 1746 A HN 0.782 nan 8.150 nan 0.000 0.502 1747 E N 0.120 120.545 120.200 0.375 0.000 2.293 1747 E HA 0.447 4.779 4.350 -0.030 0.000 0.270 1747 E C -0.686 176.010 176.600 0.160 0.000 0.879 1747 E CA -0.838 55.739 56.400 0.294 0.000 0.756 1747 E CB 1.302 31.085 29.700 0.139 0.000 1.208 1747 E HN 0.367 nan 8.360 nan 0.000 0.428 1748 R N 1.184 121.604 120.500 -0.133 0.000 2.539 1748 R HA 0.345 4.667 4.340 -0.030 0.000 0.275 1748 R C -0.256 175.934 176.300 -0.184 0.000 1.077 1748 R CA 0.229 56.104 56.100 -0.374 0.000 1.097 1748 R CB 1.156 31.142 30.300 -0.524 0.000 1.018 1748 R HN 0.547 nan 8.270 nan 0.000 0.483 1749 T N 0.015 114.453 114.554 -0.193 0.000 2.831 1749 T HA 0.429 4.761 4.350 -0.030 0.000 0.287 1749 T C -0.719 173.862 174.700 -0.198 0.000 1.070 1749 T CA -1.249 60.768 62.100 -0.139 0.000 1.010 1749 T CB 1.627 70.438 68.868 -0.095 0.000 1.264 1749 T HN 0.146 nan 8.240 nan 0.000 0.532 1750 K N 0.740 121.042 120.400 -0.163 0.000 2.138 1750 K HA 0.660 4.962 4.320 -0.030 0.000 0.263 1750 K C 0.049 176.535 176.600 -0.190 0.000 0.965 1750 K CA -0.549 55.626 56.287 -0.188 0.000 0.868 1750 K CB 1.993 34.417 32.500 -0.126 0.000 1.083 1750 K HN 0.384 nan 8.250 nan 0.000 0.443 1751 V N 1.830 121.586 119.914 -0.262 0.000 2.950 1751 V HA 0.175 4.277 4.120 -0.030 0.000 0.231 1751 V C 0.602 176.662 176.094 -0.056 0.000 1.205 1751 V CA 0.355 62.550 62.300 -0.175 0.000 1.239 1751 V CB 0.368 32.041 31.823 -0.249 0.000 1.050 1751 V HN 0.539 nan 8.190 nan 0.000 0.498 1752 L N 0.787 121.994 121.223 -0.026 0.000 2.625 1752 L HA 0.565 4.887 4.340 -0.030 0.000 0.255 1752 L C 0.878 177.758 176.870 0.016 0.000 1.493 1752 L CA 0.540 55.408 54.840 0.046 0.000 0.796 1752 L CB 0.928 43.075 42.059 0.147 0.000 1.064 1752 L HN 0.475 nan 8.230 nan 0.000 0.516 1753 G N -0.130 108.647 108.800 -0.039 0.000 2.199 1753 G HA2 -0.261 3.681 3.960 -0.030 0.000 0.254 1753 G HA3 -0.261 3.681 3.960 -0.030 0.000 0.254 1753 G C 0.262 175.121 174.900 -0.067 0.000 0.982 1753 G CA -0.033 45.042 45.100 -0.043 0.000 0.632 1753 G HN 0.456 nan 8.290 nan 0.000 0.529 1754 Q N 0.258 119.990 119.800 -0.114 0.000 2.266 1754 Q HA 0.619 4.941 4.340 -0.030 0.000 0.261 1754 Q C -0.534 175.277 176.000 -0.315 0.000 0.985 1754 Q CA -0.430 55.267 55.803 -0.178 0.000 0.873 1754 Q CB 1.765 30.435 28.738 -0.112 0.000 1.306 1754 Q HN 0.164 nan 8.270 nan 0.000 0.447 1755 S N 1.479 117.022 115.700 -0.262 0.000 2.465 1755 S HA 0.442 4.894 4.470 -0.030 0.000 0.279 1755 S C -0.380 173.977 174.600 -0.404 0.000 1.201 1755 S CA -0.576 57.443 58.200 -0.303 0.000 1.053 1755 S CB 0.354 63.415 63.200 -0.233 0.000 0.953 1755 S HN 0.424 nan 8.310 nan 0.000 0.488 1756 V N 0.991 120.623 119.914 -0.471 0.000 3.188 1756 V HA 0.723 4.825 4.120 -0.030 0.000 0.305 1756 V C -1.500 174.360 176.094 -0.390 0.000 1.232 1756 V CA -1.247 60.781 62.300 -0.454 0.000 1.043 1756 V CB 1.330 32.840 31.823 -0.522 0.000 1.068 1756 V HN 0.534 nan 8.190 nan 0.000 0.439 1757 F N 2.291 122.212 119.950 -0.047 0.000 2.405 1757 F HA 0.684 5.193 4.527 -0.029 0.000 0.355 1757 F C 0.338 176.136 175.800 -0.004 0.000 1.121 1757 F CA -0.649 57.343 58.000 -0.013 0.000 1.112 1757 F CB 1.206 40.212 39.000 0.010 0.000 1.126 1757 F HN 0.361 nan 8.300 nan 0.000 0.481 1758 L N 3.519 124.851 121.223 0.183 0.000 2.395 1758 L HA 0.321 4.643 4.340 -0.030 0.000 0.269 1758 L C 0.225 177.165 176.870 0.117 0.000 1.133 1758 L CA -0.354 54.558 54.840 0.121 0.000 0.812 1758 L CB 0.863 42.977 42.059 0.091 0.000 1.125 1758 L HN 0.644 nan 8.230 nan 0.000 0.452 1759 N N 1.228 119.975 118.700 0.078 0.000 2.617 1759 N HA 0.147 4.869 4.740 -0.030 0.000 0.263 1759 N C -1.510 174.012 175.510 0.019 0.000 1.074 1759 N CA -0.603 52.478 53.050 0.051 0.000 0.841 1759 N CB 1.028 39.525 38.487 0.017 0.000 1.221 1759 N HN 0.582 nan 8.380 nan 0.000 0.529 1760 D N 3.313 123.725 120.400 0.020 0.000 2.264 1760 D HA 0.333 4.955 4.640 -0.030 0.000 0.250 1760 D C 0.106 176.230 176.300 -0.293 0.000 1.113 1760 D CA 0.242 54.173 54.000 -0.115 0.000 0.871 1760 D CB 1.832 42.641 40.800 0.015 0.000 1.167 1760 D HN 0.471 nan 8.370 nan 0.000 0.447 1761 I N 2.485 122.770 120.570 -0.475 0.000 2.436 1761 I HA 0.264 4.416 4.170 -0.030 0.000 0.289 1761 I C -0.961 174.805 176.117 -0.585 0.000 1.010 1761 I CA -0.928 60.160 61.300 -0.354 0.000 1.098 1761 I CB 1.180 39.147 38.000 -0.055 0.000 1.266 1761 I HN 0.169 nan 8.210 nan 0.000 0.434 1762 Y N 5.092 125.441 120.300 0.082 0.000 2.332 1762 Y HA 0.422 4.954 4.550 -0.030 0.000 0.326 1762 Y C -0.351 175.594 175.900 0.074 0.000 0.978 1762 Y CA -0.790 57.338 58.100 0.047 0.000 1.205 1762 Y CB 0.886 39.384 38.460 0.063 0.000 1.131 1762 Y HN 0.374 nan 8.280 nan 0.000 0.462 1763 Y N 0.963 121.258 120.300 -0.009 0.000 2.480 1763 Y HA 0.137 4.669 4.550 -0.031 0.000 0.338 1763 Y C 1.552 177.312 175.900 -0.234 0.000 1.220 1763 Y CA -0.398 57.593 58.100 -0.182 0.000 1.430 1763 Y CB 1.117 39.393 38.460 -0.306 0.000 1.311 1763 Y HN 0.873 nan 8.280 nan 0.000 0.575 1764 A N 1.473 124.186 122.820 -0.178 0.000 1.997 1764 A HA -0.277 4.025 4.320 -0.030 0.000 0.221 1764 A C 2.228 179.378 177.584 -0.722 0.000 1.172 1764 A CA 2.221 54.051 52.037 -0.345 0.000 0.645 1764 A CB -1.028 17.777 19.000 -0.324 0.000 0.813 1764 A HN 0.812 nan 8.150 nan 0.000 0.454 1765 S N -0.614 114.415 115.700 -1.118 0.000 2.507 1765 S HA -0.074 4.378 4.470 -0.030 0.000 0.235 1765 S C 1.188 175.502 174.600 -0.475 0.000 0.988 1765 S CA 1.237 58.606 58.200 -1.385 0.000 0.944 1765 S CB -0.285 62.338 63.200 -0.961 0.000 0.762 1765 S HN 0.702 nan 8.310 nan 0.000 0.526 1766 E N 0.189 120.258 120.200 -0.218 0.000 2.481 1766 E HA 0.321 4.653 4.350 -0.030 0.000 0.198 1766 E C -0.322 176.264 176.600 -0.024 0.000 1.027 1766 E CA -0.154 56.217 56.400 -0.048 0.000 0.900 1766 E CB 0.326 30.060 29.700 0.057 0.000 0.993 1766 E HN 0.577 nan 8.360 nan 0.000 0.482 1767 I N 2.529 123.062 120.570 -0.061 0.000 2.278 1767 I HA 0.015 4.167 4.170 -0.030 0.000 0.296 1767 I C 1.060 177.177 176.117 -0.000 0.000 1.121 1767 I CA 0.180 61.469 61.300 -0.017 0.000 1.267 1767 I CB 0.502 38.499 38.000 -0.005 0.000 1.447 1767 I HN 0.066 nan 8.210 nan 0.000 0.509 1768 E N 4.825 125.032 120.200 0.013 0.000 2.158 1768 E HA -0.015 4.317 4.350 -0.030 0.000 0.191 1768 E C -0.119 176.504 176.600 0.038 0.000 0.982 1768 E CA 0.813 57.231 56.400 0.031 0.000 0.823 1768 E CB 0.294 30.010 29.700 0.026 0.000 0.766 1768 E HN 0.659 nan 8.360 nan 0.000 0.468 1769 E N 0.212 120.433 120.200 0.034 0.000 2.372 1769 E HA 0.459 4.791 4.350 -0.030 0.000 0.279 1769 E C -1.059 175.576 176.600 0.060 0.000 0.946 1769 E CA -0.393 56.033 56.400 0.043 0.000 0.769 1769 E CB 2.454 32.175 29.700 0.035 0.000 1.230 1769 E HN -0.063 nan 8.360 nan 0.000 0.442 1770 I N 1.796 122.408 120.570 0.069 0.000 2.439 1770 I HA 0.367 4.519 4.170 -0.030 0.000 0.285 1770 I C -0.870 175.305 176.117 0.096 0.000 1.021 1770 I CA -0.778 60.581 61.300 0.100 0.000 1.091 1770 I CB 1.136 39.175 38.000 0.065 0.000 1.242 1770 I HN 0.496 nan 8.210 nan 0.000 0.439 1771 C N 6.142 125.525 119.300 0.139 0.000 2.369 1771 C HA 0.578 5.020 4.460 -0.030 0.000 0.322 1771 C C -0.171 174.915 174.990 0.159 0.000 1.258 1771 C CA -0.800 58.285 59.018 0.112 0.000 1.487 1771 C CB 1.181 28.967 27.740 0.077 0.000 2.165 1771 C HN 0.580 nan 8.230 nan 0.000 0.483 1772 L N 4.030 125.317 121.223 0.107 0.000 2.255 1772 L HA 0.425 4.747 4.340 -0.030 0.000 0.289 1772 L C 0.601 177.522 176.870 0.086 0.000 1.046 1772 L CA 0.305 55.211 54.840 0.110 0.000 0.816 1772 L CB 0.902 42.992 42.059 0.051 0.000 1.197 1772 L HN 0.685 nan 8.230 nan 0.000 0.427 1773 V N 3.376 123.349 119.914 0.098 0.000 2.302 1773 V HA 0.047 4.149 4.120 -0.030 0.000 0.243 1773 V C 0.426 176.551 176.094 0.052 0.000 1.036 1773 V CA 1.679 64.016 62.300 0.060 0.000 1.020 1773 V CB -0.609 31.243 31.823 0.048 0.000 0.657 1773 V HN 0.978 nan 8.190 nan 0.000 0.453 1774 D N -3.302 117.136 120.400 0.063 0.000 2.825 1774 D HA 0.421 5.043 4.640 -0.030 0.000 0.327 1774 D C 0.881 177.216 176.300 0.058 0.000 1.277 1774 D CA 0.084 54.113 54.000 0.050 0.000 0.950 1774 D CB 0.604 41.427 40.800 0.038 0.000 1.438 1774 D HN -0.040 nan 8.370 nan 0.000 0.526 1775 E N -0.080 120.146 120.200 0.044 0.000 2.187 1775 E HA -0.203 4.129 4.350 -0.030 0.000 0.199 1775 E C 0.919 177.557 176.600 0.064 0.000 1.004 1775 E CA 1.932 58.358 56.400 0.043 0.000 0.813 1775 E CB -1.018 28.702 29.700 0.032 0.000 0.736 1775 E HN 0.560 nan 8.360 nan 0.000 0.468 1776 N N -1.026 117.718 118.700 0.074 0.000 2.365 1776 N HA 0.137 4.859 4.740 -0.030 0.000 0.257 1776 N C -0.223 175.365 175.510 0.130 0.000 1.287 1776 N CA -0.081 53.029 53.050 0.099 0.000 0.882 1776 N CB 0.990 39.513 38.487 0.060 0.000 1.250 1776 N HN 0.422 nan 8.380 nan 0.000 0.507 1777 Q N 0.836 120.724 119.800 0.147 0.000 2.295 1777 Q HA 0.413 4.735 4.340 -0.030 0.000 0.268 1777 Q C -1.999 174.131 176.000 0.216 0.000 1.010 1777 Q CA -0.789 55.102 55.803 0.145 0.000 0.856 1777 Q CB 1.823 30.599 28.738 0.063 0.000 1.349 1777 Q HN 0.249 nan 8.270 nan 0.000 0.412 1778 F N -0.120 119.872 119.950 0.070 0.000 2.643 1778 F HA 0.887 5.406 4.527 -0.015 0.000 0.314 1778 F C -1.103 174.746 175.800 0.083 0.000 1.096 1778 F CA -0.601 57.434 58.000 0.058 0.000 0.953 1778 F CB 1.779 40.801 39.000 0.037 0.000 1.345 1778 F HN 0.409 nan 8.300 nan 0.000 0.468 1779 T N 0.596 115.170 114.554 0.032 0.000 2.901 1779 T HA 0.800 5.132 4.350 -0.030 0.000 0.293 1779 T C -1.874 172.888 174.700 0.103 0.000 1.084 1779 T CA -0.779 61.250 62.100 -0.118 0.000 1.008 1779 T CB 1.894 70.704 68.868 -0.096 0.000 1.170 1779 T HN 0.756 nan 8.240 nan 0.000 0.509 1780 L N 1.412 122.639 121.223 0.007 0.000 2.409 1780 L HA 0.596 4.918 4.340 -0.030 0.000 0.272 1780 L C -0.050 176.796 176.870 -0.040 0.000 0.980 1780 L CA -0.265 54.609 54.840 0.058 0.000 0.826 1780 L CB 2.266 44.385 42.059 0.100 0.000 1.268 1780 L HN 0.982 nan 8.230 nan 0.000 0.407 1781 T N 4.697 119.241 114.554 -0.016 0.000 2.767 1781 T HA 0.615 4.947 4.350 -0.030 0.000 0.288 1781 T C -0.108 174.573 174.700 -0.032 0.000 0.963 1781 T CA -0.271 61.810 62.100 -0.031 0.000 1.019 1781 T CB 0.653 69.517 68.868 -0.008 0.000 0.923 1781 T HN 0.146 nan 8.240 nan 0.000 0.468 1782 I N 2.714 123.258 120.570 -0.045 0.000 2.404 1782 I HA 0.448 4.600 4.170 -0.030 0.000 0.293 1782 I C 0.871 176.994 176.117 0.010 0.000 0.992 1782 I CA -1.393 59.896 61.300 -0.020 0.000 1.149 1782 I CB 0.936 38.917 38.000 -0.031 0.000 1.315 1782 I HN 0.678 nan 8.210 nan 0.000 0.446 1783 A N 5.917 128.750 122.820 0.022 0.000 2.587 1783 A HA 0.052 4.354 4.320 -0.030 0.000 0.235 1783 A C 1.021 178.616 177.584 0.018 0.000 1.044 1783 A CA 0.337 52.387 52.037 0.021 0.000 0.754 1783 A CB -0.356 18.659 19.000 0.024 0.000 0.968 1783 A HN 0.904 nan 8.150 nan 0.000 0.509 1784 N N -0.143 118.564 118.700 0.012 0.000 2.741 1784 N HA -0.155 4.567 4.740 -0.030 0.000 0.251 1784 N C -0.559 174.958 175.510 0.011 0.000 1.112 1784 N CA 1.728 54.782 53.050 0.007 0.000 0.750 1784 N CB -1.200 37.283 38.487 -0.006 0.000 1.119 1784 N HN 0.871 nan 8.380 nan 0.000 0.561 1785 Q N -0.930 118.878 119.800 0.013 0.000 2.303 1785 Q HA 0.441 4.763 4.340 -0.030 0.000 0.267 1785 Q C 1.228 177.228 176.000 -0.000 0.000 1.011 1785 Q CA -0.069 55.742 55.803 0.014 0.000 0.740 1785 Q CB 1.398 30.151 28.738 0.025 0.000 1.250 1785 Q HN 0.214 nan 8.270 nan 0.000 0.458 1786 G N 1.877 110.676 108.800 -0.001 0.000 2.448 1786 G HA2 -0.123 3.819 3.960 -0.030 0.000 0.219 1786 G HA3 -0.123 3.819 3.960 -0.030 0.000 0.219 1786 G C 0.477 175.365 174.900 -0.020 0.000 1.127 1786 G CA 0.676 45.771 45.100 -0.009 0.000 0.766 1786 G HN 0.437 nan 8.290 nan 0.000 0.552 1787 T N 2.047 116.585 114.554 -0.027 0.000 2.795 1787 T HA 0.499 4.831 4.350 -0.030 0.000 0.282 1787 T C -2.394 172.264 174.700 -0.069 0.000 0.980 1787 T CA -0.980 61.093 62.100 -0.046 0.000 1.012 1787 T CB 2.181 71.020 68.868 -0.048 0.000 0.936 1787 T HN -0.094 nan 8.240 nan 0.000 0.457 1788 P HA 0.286 nan 4.420 nan 0.000 0.272 1788 P C -0.944 176.239 177.300 -0.195 0.000 1.240 1788 P CA -0.746 62.282 63.100 -0.120 0.000 0.791 1788 P CB 0.434 32.071 31.700 -0.106 0.000 0.978 1789 L N 1.333 122.395 121.223 -0.268 0.000 2.275 1789 L HA 0.444 4.766 4.340 -0.030 0.000 0.288 1789 L C 0.465 176.930 176.870 -0.675 0.000 1.046 1789 L CA 0.256 54.814 54.840 -0.468 0.000 0.805 1789 L CB 0.593 42.404 42.059 -0.414 0.000 1.193 1789 L HN 0.358 nan 8.230 nan 0.000 0.426 1790 T N 3.180 117.246 114.554 -0.813 0.000 2.824 1790 T HA 0.751 5.083 4.350 -0.030 0.000 0.282 1790 T C -0.682 173.453 174.700 -0.941 0.000 0.993 1790 T CA -0.319 61.342 62.100 -0.732 0.000 0.967 1790 T CB 0.401 69.052 68.868 -0.362 0.000 0.960 1790 T HN 0.137 nan 8.240 nan 0.000 0.441 1791 F N 2.596 122.254 119.950 -0.486 0.000 2.593 1791 F HA 0.718 5.228 4.527 -0.029 0.000 0.320 1791 F C 0.276 175.966 175.800 -0.183 0.000 1.060 1791 F CA -1.259 56.531 58.000 -0.351 0.000 0.940 1791 F CB 2.394 41.114 39.000 -0.465 0.000 1.268 1791 F HN 0.320 nan 8.300 nan 0.000 0.475 1792 M N 1.353 121.067 119.600 0.190 0.000 2.465 1792 M HA 0.490 4.952 4.480 -0.030 0.000 0.316 1792 M C -1.544 174.912 176.300 0.261 0.000 1.121 1792 M CA -0.505 54.898 55.300 0.171 0.000 0.934 1792 M CB 2.622 35.276 32.600 0.091 0.000 1.692 1792 M HN 0.842 nan 8.290 nan 0.000 0.444 1793 H N 0.075 119.213 119.070 0.114 0.000 3.060 1793 H HA 0.175 4.713 4.556 -0.030 0.000 0.330 1793 H C -0.356 175.009 175.328 0.062 0.000 1.305 1793 H CA -0.344 55.758 56.048 0.090 0.000 1.209 1793 H CB 1.496 31.308 29.762 0.083 0.000 1.913 1793 H HN 0.616 nan 8.280 nan 0.000 0.534 1794 Q N 1.465 121.088 119.800 -0.294 0.000 2.291 1794 Q HA -0.044 4.278 4.340 -0.030 0.000 0.205 1794 Q C -0.113 175.949 176.000 0.102 0.000 0.970 1794 Q CA 1.271 57.029 55.803 -0.074 0.000 0.876 1794 Q CB 0.296 28.958 28.738 -0.128 0.000 0.935 1794 Q HN 0.664 nan 8.270 nan 0.000 0.455 1795 E N -0.636 119.787 120.200 0.372 0.000 2.939 1795 E HA 0.123 4.455 4.350 -0.030 0.000 0.215 1795 E C 0.632 177.225 176.600 -0.013 0.000 1.025 1795 E CA -0.353 56.172 56.400 0.207 0.000 1.259 1795 E CB 0.008 29.860 29.700 0.253 0.000 1.228 1795 E HN 0.135 nan 8.360 nan 0.000 0.443 1796 C N 1.036 120.359 119.300 0.039 0.000 2.425 1796 C HA -0.160 4.282 4.460 -0.030 0.000 0.277 1796 C C 2.606 177.485 174.990 -0.185 0.000 1.280 1796 C CA 1.637 60.622 59.018 -0.056 0.000 1.744 1796 C CB -0.547 27.299 27.740 0.176 0.000 1.989 1796 C HN 0.704 nan 8.230 nan 0.000 0.491 1797 E N 2.189 122.333 120.200 -0.093 0.000 2.150 1797 E HA -0.089 4.243 4.350 -0.030 0.000 0.193 1797 E C 1.849 178.361 176.600 -0.147 0.000 0.985 1797 E CA 1.820 58.160 56.400 -0.099 0.000 0.814 1797 E CB -0.461 29.217 29.700 -0.036 0.000 0.752 1797 E HN 0.481 nan 8.360 nan 0.000 0.466 1798 A N 0.873 123.605 122.820 -0.147 0.000 1.968 1798 A HA 0.016 4.318 4.320 -0.030 0.000 0.217 1798 A C 2.312 179.729 177.584 -0.277 0.000 1.169 1798 A CA 1.258 53.225 52.037 -0.115 0.000 0.638 1798 A CB -0.569 18.443 19.000 0.020 0.000 0.812 1798 A HN 0.348 nan 8.150 nan 0.000 0.446 1799 I N -0.811 119.367 120.570 -0.654 0.000 2.286 1799 I HA -0.169 3.983 4.170 -0.030 0.000 0.245 1799 I C 2.324 178.050 176.117 -0.651 0.000 1.104 1799 I CA 0.854 61.583 61.300 -0.952 0.000 1.397 1799 I CB -0.339 36.882 38.000 -1.297 0.000 1.072 1799 I HN 0.129 nan 8.210 nan 0.000 0.417 1800 V N 0.649 120.185 119.914 -0.630 0.000 2.332 1800 V HA -0.283 3.819 4.120 -0.030 0.000 0.248 1800 V C 2.592 178.560 176.094 -0.210 0.000 1.055 1800 V CA 1.686 63.721 62.300 -0.441 0.000 1.038 1800 V CB -0.618 31.024 31.823 -0.301 0.000 0.651 1800 V HN 0.451 nan 8.190 nan 0.000 0.450 1801 Q N -0.413 119.297 119.800 -0.150 0.000 2.030 1801 Q HA -0.197 4.125 4.340 -0.030 0.000 0.204 1801 Q C 2.545 178.540 176.000 -0.009 0.000 0.986 1801 Q CA 2.107 57.876 55.803 -0.056 0.000 0.843 1801 Q CB -0.801 27.913 28.738 -0.040 0.000 0.904 1801 Q HN 0.594 nan 8.270 nan 0.000 0.420 1802 S N 0.723 116.414 115.700 -0.015 0.000 2.359 1802 S HA -0.139 4.313 4.470 -0.030 0.000 0.223 1802 S C 2.041 176.675 174.600 0.056 0.000 1.039 1802 S CA 1.184 59.419 58.200 0.058 0.000 1.042 1802 S CB -0.271 62.995 63.200 0.111 0.000 0.915 1802 S HN 0.316 nan 8.310 nan 0.000 0.439 1803 I N 0.622 121.175 120.570 -0.029 0.000 2.315 1803 I HA -0.143 4.009 4.170 -0.030 0.000 0.248 1803 I C 2.038 178.165 176.117 0.017 0.000 1.117 1803 I CA 1.002 62.292 61.300 -0.017 0.000 1.404 1803 I CB -0.401 37.552 38.000 -0.080 0.000 1.071 1803 I HN 0.258 nan 8.210 nan 0.000 0.419 1804 I N 0.413 120.991 120.570 0.014 0.000 2.179 1804 I HA -0.359 3.793 4.170 -0.030 0.000 0.242 1804 I C 2.746 178.914 176.117 0.085 0.000 1.088 1804 I CA 1.647 62.973 61.300 0.045 0.000 1.357 1804 I CB -0.493 37.528 38.000 0.035 0.000 1.051 1804 I HN 0.279 nan 8.210 nan 0.000 0.409 1805 H N 0.819 119.896 119.070 0.012 0.000 2.319 1805 H HA -0.219 4.339 4.556 0.002 0.000 0.299 1805 H C 1.985 177.339 175.328 0.044 0.000 1.092 1805 H CA 2.040 58.102 56.048 0.024 0.000 1.302 1805 H CB -0.127 29.644 29.762 0.016 0.000 1.373 1805 H HN 0.136 nan 8.280 nan 0.000 0.497 1806 I N 0.490 121.044 120.570 -0.028 0.000 2.163 1806 I HA -0.206 3.946 4.170 -0.030 0.000 0.243 1806 I C 2.785 178.902 176.117 0.001 0.000 1.085 1806 I CA 1.492 62.759 61.300 -0.055 0.000 1.347 1806 I CB -0.537 37.474 38.000 0.019 0.000 1.044 1806 I HN 0.260 nan 8.210 nan 0.000 0.408 1807 R N -0.736 119.790 120.500 0.043 0.000 2.115 1807 R HA -0.112 4.210 4.340 -0.030 0.000 0.226 1807 R C 2.125 178.525 176.300 0.166 0.000 1.100 1807 R CA 1.612 57.783 56.100 0.120 0.000 0.980 1807 R CB -0.185 30.171 30.300 0.092 0.000 0.875 1807 R HN 0.276 nan 8.270 nan 0.000 0.445 1808 T N 0.310 114.903 114.554 0.066 0.000 2.777 1808 T HA -0.116 4.216 4.350 -0.030 0.000 0.266 1808 T C 2.241 176.941 174.700 -0.000 0.000 1.040 1808 T CA 1.863 63.988 62.100 0.042 0.000 1.141 1808 T CB -0.234 68.651 68.868 0.028 0.000 0.868 1808 T HN 0.468 nan 8.240 nan 0.000 0.444 1809 R N 0.219 120.668 120.500 -0.084 0.000 2.096 1809 R HA -0.102 4.220 4.340 -0.030 0.000 0.235 1809 R C 1.914 178.213 176.300 -0.002 0.000 1.127 1809 R CA 1.969 58.010 56.100 -0.097 0.000 0.968 1809 R CB -1.907 28.270 30.300 -0.204 0.000 0.861 1809 R HN 0.702 nan 8.270 nan 0.000 0.440 1810 W N 1.408 122.654 121.300 -0.090 0.000 2.352 1810 W HA -0.144 4.494 4.660 -0.036 0.000 0.322 1810 W C 2.138 178.633 176.519 -0.040 0.000 1.208 1810 W CA 1.933 59.243 57.345 -0.058 0.000 1.286 1810 W CB -0.192 29.244 29.460 -0.040 0.000 1.167 1810 W HN 0.509 nan 8.180 nan 0.000 0.469 1811 E N 0.051 120.246 120.200 -0.008 0.000 2.114 1811 E HA -0.288 4.044 4.350 -0.030 0.000 0.199 1811 E C 2.113 178.549 176.600 -0.273 0.000 1.008 1811 E CA 1.976 58.241 56.400 -0.226 0.000 0.810 1811 E CB -0.787 28.931 29.700 0.029 0.000 0.739 1811 E HN 0.349 nan 8.360 nan 0.000 0.456 1812 L N 0.406 121.533 121.223 -0.160 0.000 2.549 1812 L HA -0.085 4.237 4.340 -0.030 0.000 0.229 1812 L C 1.687 178.451 176.870 -0.177 0.000 1.158 1812 L CA 0.455 55.213 54.840 -0.136 0.000 0.842 1812 L CB 0.015 42.027 42.059 -0.078 0.000 0.952 1812 L HN 0.022 nan 8.230 nan 0.000 0.452 1813 S N -1.947 113.592 115.700 -0.269 0.000 2.539 1813 S HA 0.115 4.567 4.470 -0.030 0.000 0.221 1813 S C 0.665 175.064 174.600 -0.335 0.000 0.987 1813 S CA -0.350 57.695 58.200 -0.258 0.000 0.929 1813 S CB 0.309 63.377 63.200 -0.221 0.000 0.832 1813 S HN 0.245 nan 8.310 nan 0.000 0.492 1814 Q N 2.137 121.655 119.800 -0.469 0.000 2.368 1814 Q HA 0.368 4.690 4.340 -0.030 0.000 0.237 1814 Q C -2.265 173.590 176.000 -0.243 0.000 0.987 1814 Q CA -1.797 53.737 55.803 -0.448 0.000 0.896 1814 Q CB -0.725 27.633 28.738 -0.634 0.000 1.241 1814 Q HN 0.115 nan 8.270 nan 0.000 0.485 1815 P HA -0.027 nan 4.420 nan 0.000 0.267 1815 P C -0.534 176.710 177.300 -0.093 0.000 1.201 1815 P CA 0.035 63.072 63.100 -0.106 0.000 0.775 1815 P CB 0.459 32.116 31.700 -0.072 0.000 0.854 1816 D N 0.000 120.359 120.400 -0.068 0.000 6.856 1816 D HA 0.000 4.622 4.640 -0.030 0.000 0.175 1816 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 1816 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 1816 D HN 0.000 nan 8.370 nan 0.000 0.683