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 1iaj_1_A DATA FIRST_RESID 1551 DATA SEQUENCE YYYSAVERNN LMRLSQSIPF VPVPPRGEPV TVYRLEESSP SILNNSMSSW DATA SEQUENCE SQLGLCAKIE FLSKEEMXXX XRRAVKVLCT WSEHDILKSG HLYIIKSFLP DATA SEQUENCE EVINTWXXXX XXDTVLHLCL REIQQQRAAQ KLTFAFNQMK PKSIPYSPRF DATA SEQUENCE LEVFLLYCHS AGQWFAVEEC MTGEFRKYNN NNGDEIIPTN TLEEIMLAFS DATA SEQUENCE HWTYEYTRGE LLVLDLQGVG ENLTDPSVIK AEXXXXXXXX XXXXXXXEDA DATA SEQUENCE IKNFRAKHHC NSCCRKLKLP DLKRNDYT 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 1551 Y HA 0.000 nan 4.550 nan 0.000 0.201 1551 Y C 0.000 175.629 175.900 -0.452 0.000 1.272 1551 Y CA 0.000 57.928 58.100 -0.286 0.000 1.940 1551 Y CB 0.000 38.377 38.460 -0.138 0.000 1.050 1552 Y N 1.883 122.165 120.300 -0.030 0.000 3.168 1552 Y HA 0.534 5.084 4.550 0.000 0.000 0.291 1552 Y C -1.127 174.917 175.900 0.240 0.000 1.801 1552 Y CA -1.239 56.940 58.100 0.131 0.000 1.060 1552 Y CB 1.091 39.607 38.460 0.094 0.000 1.539 1552 Y HN 0.489 nan 8.280 nan 0.000 0.500 1553 Y N -0.357 120.069 120.300 0.210 0.000 2.485 1553 Y HA 0.717 5.267 4.550 0.000 0.000 0.345 1553 Y C 0.041 175.972 175.900 0.052 0.000 0.998 1553 Y CA -1.303 56.874 58.100 0.128 0.000 1.059 1553 Y CB 1.637 40.169 38.460 0.120 0.000 1.234 1553 Y HN 0.557 nan 8.280 nan 0.000 0.461 1554 S N 1.722 117.434 115.700 0.020 0.000 2.606 1554 S HA 0.324 4.794 4.470 0.000 0.000 0.257 1554 S C 1.155 175.593 174.600 -0.270 0.000 1.327 1554 S CA -0.169 57.965 58.200 -0.110 0.000 0.984 1554 S CB 1.146 64.330 63.200 -0.027 0.000 0.941 1554 S HN 1.086 nan 8.310 nan 0.000 0.576 1555 A N 0.402 123.107 122.820 -0.193 0.000 2.016 1555 A HA 0.135 4.456 4.320 0.000 0.000 0.217 1555 A C 2.076 179.579 177.584 -0.135 0.000 1.162 1555 A CA 1.100 53.022 52.037 -0.192 0.000 0.662 1555 A CB -1.272 17.652 19.000 -0.126 0.000 0.812 1555 A HN 0.847 nan 8.150 nan 0.000 0.450 1556 V N 0.670 120.533 119.914 -0.086 0.000 2.214 1556 V HA -0.329 3.792 4.120 0.000 0.000 0.245 1556 V C 2.275 178.349 176.094 -0.034 0.000 1.047 1556 V CA 2.308 64.583 62.300 -0.042 0.000 0.998 1556 V CB -1.526 30.289 31.823 -0.013 0.000 0.633 1556 V HN 0.703 nan 8.190 nan 0.000 0.446 1557 E N 0.503 120.693 120.200 -0.016 0.000 2.085 1557 E HA -0.249 4.101 4.350 0.000 0.000 0.194 1557 E C 2.409 179.024 176.600 0.024 0.000 0.994 1557 E CA 1.226 57.654 56.400 0.047 0.000 0.801 1557 E CB -0.406 29.382 29.700 0.146 0.000 0.743 1557 E HN 0.382 nan 8.360 nan 0.000 0.453 1558 R N 1.211 121.606 120.500 -0.176 0.000 2.103 1558 R HA -0.190 4.150 4.340 0.000 0.000 0.242 1558 R C 1.612 177.876 176.300 -0.061 0.000 1.142 1558 R CA 2.004 57.956 56.100 -0.247 0.000 0.960 1558 R CB -0.301 29.660 30.300 -0.564 0.000 0.858 1558 R HN 0.259 nan 8.270 nan 0.000 0.439 1559 N N -0.239 118.422 118.700 -0.066 0.000 2.109 1559 N HA -0.086 4.654 4.740 0.000 0.000 0.188 1559 N C 1.579 177.089 175.510 -0.000 0.000 1.034 1559 N CA 1.039 54.071 53.050 -0.030 0.000 0.846 1559 N CB -0.084 38.381 38.487 -0.036 0.000 1.010 1559 N HN 0.216 nan 8.380 nan 0.000 0.425 1560 N N 1.168 119.873 118.700 0.007 0.000 2.043 1560 N HA -0.124 4.616 4.740 0.000 0.000 0.193 1560 N C 1.808 177.338 175.510 0.033 0.000 1.037 1560 N CA 0.824 53.886 53.050 0.019 0.000 0.851 1560 N CB -0.511 37.990 38.487 0.024 0.000 1.027 1560 N HN 0.216 nan 8.380 nan 0.000 0.422 1561 L N 0.134 121.391 121.223 0.056 0.000 2.012 1561 L HA -0.175 4.165 4.340 0.000 0.000 0.210 1561 L C 2.318 179.224 176.870 0.060 0.000 1.073 1561 L CA 1.089 55.974 54.840 0.075 0.000 0.748 1561 L CB -0.171 41.973 42.059 0.143 0.000 0.891 1561 L HN 0.132 nan 8.230 nan 0.000 0.431 1562 M N -0.656 118.977 119.600 0.055 0.000 2.175 1562 M HA -0.158 4.322 4.480 0.000 0.000 0.264 1562 M C 2.289 178.604 176.300 0.024 0.000 1.063 1562 M CA 1.506 56.830 55.300 0.041 0.000 1.119 1562 M CB -0.511 32.108 32.600 0.032 0.000 1.377 1562 M HN 0.086 nan 8.290 nan 0.000 0.415 1563 R N -0.428 120.083 120.500 0.019 0.000 2.148 1563 R HA -0.110 4.230 4.340 0.000 0.000 0.227 1563 R C 1.642 177.950 176.300 0.014 0.000 1.103 1563 R CA 1.123 57.231 56.100 0.013 0.000 0.983 1563 R CB -0.721 29.585 30.300 0.010 0.000 0.874 1563 R HN 0.299 nan 8.270 nan 0.000 0.451 1564 L N 1.756 122.989 121.223 0.016 0.000 2.275 1564 L HA -0.055 4.285 4.340 0.000 0.000 0.215 1564 L C 2.253 179.128 176.870 0.009 0.000 1.119 1564 L CA 2.006 56.853 54.840 0.012 0.000 0.790 1564 L CB -0.709 41.359 42.059 0.015 0.000 0.919 1564 L HN 0.350 nan 8.230 nan 0.000 0.443 1565 S N -1.941 113.767 115.700 0.014 0.000 2.593 1565 S HA 0.043 4.514 4.470 0.000 0.000 0.217 1565 S C 0.909 175.515 174.600 0.009 0.000 0.966 1565 S CA -0.210 57.997 58.200 0.012 0.000 0.914 1565 S CB 0.079 63.290 63.200 0.017 0.000 0.776 1565 S HN 0.306 nan 8.310 nan 0.000 0.523 1566 Q N 1.356 121.162 119.800 0.010 0.000 2.309 1566 Q HA 0.436 4.776 4.340 0.000 0.000 0.264 1566 Q C -0.503 175.504 176.000 0.011 0.000 1.008 1566 Q CA -0.365 55.444 55.803 0.010 0.000 0.853 1566 Q CB 1.722 30.466 28.738 0.010 0.000 1.314 1566 Q HN 0.207 nan 8.270 nan 0.000 0.448 1567 S N 2.932 118.639 115.700 0.013 0.000 2.969 1567 S HA -0.026 4.444 4.470 0.000 0.000 0.305 1567 S C 0.456 175.072 174.600 0.026 0.000 0.893 1567 S CA 0.054 58.266 58.200 0.019 0.000 1.994 1567 S CB -1.150 62.062 63.200 0.020 0.000 1.372 1567 S HN 0.405 nan 8.310 nan 0.000 0.669 1568 I N 5.415 126.001 120.570 0.026 0.000 2.754 1568 I HA 0.140 4.310 4.170 0.000 0.000 0.285 1568 I C -1.392 174.762 176.117 0.062 0.000 1.166 1568 I CA -1.753 59.568 61.300 0.035 0.000 1.417 1568 I CB 0.556 38.573 38.000 0.029 0.000 1.382 1568 I HN 0.362 nan 8.210 nan 0.000 0.588 1569 P HA 0.189 nan 4.420 nan 0.000 0.279 1569 P C -1.108 176.295 177.300 0.171 0.000 1.239 1569 P CA -0.116 63.038 63.100 0.089 0.000 0.789 1569 P CB 0.757 32.486 31.700 0.049 0.000 0.933 1570 F N 3.735 123.680 119.950 -0.008 0.000 2.539 1570 F HA 0.386 4.913 4.527 0.000 0.000 0.328 1570 F C -1.221 174.572 175.800 -0.011 0.000 1.148 1570 F CA -1.216 56.778 58.000 -0.010 0.000 0.940 1570 F CB 1.356 40.350 39.000 -0.011 0.000 1.194 1570 F HN 0.109 nan 8.300 nan 0.000 0.438 1571 V N 4.857 124.451 119.914 -0.534 0.000 2.349 1571 V HA 0.527 4.647 4.120 0.000 0.000 0.284 1571 V C -2.544 173.154 176.094 -0.660 0.000 1.014 1571 V CA -1.894 60.069 62.300 -0.562 0.000 0.826 1571 V CB 0.814 32.493 31.823 -0.240 0.000 1.009 1571 V HN 0.646 nan 8.190 nan 0.000 0.431 1572 P HA 0.298 nan 4.420 nan 0.000 0.273 1572 P C -0.157 177.016 177.300 -0.212 0.000 1.319 1572 P CA 0.057 62.884 63.100 -0.454 0.000 0.885 1572 P CB 0.850 32.337 31.700 -0.355 0.000 1.015 1573 V N 6.625 126.458 119.914 -0.136 0.000 2.732 1573 V HA 0.225 4.345 4.120 0.000 0.000 0.297 1573 V C -1.556 174.504 176.094 -0.057 0.000 1.060 1573 V CA -1.361 60.889 62.300 -0.083 0.000 1.038 1573 V CB 0.615 32.406 31.823 -0.054 0.000 1.003 1573 V HN 0.556 nan 8.190 nan 0.000 0.481 1574 P HA 0.248 nan 4.420 nan 0.000 0.276 1574 P C -2.672 174.612 177.300 -0.027 0.000 1.253 1574 P CA -1.449 61.629 63.100 -0.038 0.000 0.766 1574 P CB 0.037 31.713 31.700 -0.040 0.000 0.845 1575 P HA -0.018 nan 4.420 nan 0.000 0.259 1575 P C 0.177 177.472 177.300 -0.008 0.000 1.155 1575 P CA 0.558 63.650 63.100 -0.014 0.000 0.759 1575 P CB 0.232 31.923 31.700 -0.016 0.000 0.753 1576 R N 2.775 123.275 120.500 0.001 0.000 2.340 1576 R HA 0.617 4.957 4.340 0.000 0.000 0.300 1576 R C 0.898 177.221 176.300 0.038 0.000 1.069 1576 R CA 0.684 56.791 56.100 0.013 0.000 0.984 1576 R CB -0.118 30.191 30.300 0.016 0.000 1.003 1576 R HN 0.802 nan 8.270 nan 0.000 0.459 1577 G N 1.938 110.771 108.800 0.054 0.000 2.829 1577 G HA2 -0.226 3.734 3.960 0.000 0.000 0.628 1577 G HA3 -0.226 3.734 3.960 0.000 0.000 0.628 1577 G C -0.985 173.977 174.900 0.102 0.000 1.412 1577 G CA -0.084 45.088 45.100 0.120 0.000 0.864 1577 G HN 0.734 nan 8.290 nan 0.000 0.544 1578 E N 0.241 120.547 120.200 0.177 0.000 2.277 1578 E HA 0.804 5.154 4.350 0.000 0.000 0.266 1578 E C -2.787 173.895 176.600 0.136 0.000 0.901 1578 E CA -2.216 54.264 56.400 0.133 0.000 0.782 1578 E CB 2.867 32.645 29.700 0.129 0.000 1.228 1578 E HN 0.430 nan 8.360 nan 0.000 0.424 1579 P HA 0.224 nan 4.420 nan 0.000 0.294 1579 P C -0.895 176.519 177.300 0.191 0.000 1.294 1579 P CA -0.551 62.632 63.100 0.139 0.000 0.827 1579 P CB 1.423 33.193 31.700 0.116 0.000 0.992 1580 V N -0.239 119.734 119.914 0.099 0.000 3.158 1580 V HA 0.814 4.934 4.120 0.000 0.000 0.311 1580 V C -0.655 175.430 176.094 -0.014 0.000 1.181 1580 V CA -0.819 61.466 62.300 -0.025 0.000 1.054 1580 V CB 1.692 33.440 31.823 -0.125 0.000 1.085 1580 V HN 0.435 nan 8.190 nan 0.000 0.446 1581 T N 1.117 115.600 114.554 -0.118 0.000 2.807 1581 T HA 0.689 5.039 4.350 0.000 0.000 0.279 1581 T C -0.769 173.812 174.700 -0.198 0.000 0.993 1581 T CA -0.382 61.640 62.100 -0.130 0.000 0.970 1581 T CB 1.513 70.343 68.868 -0.064 0.000 0.950 1581 T HN 1.008 nan 8.240 nan 0.000 0.441 1582 V N 4.185 123.926 119.914 -0.289 0.000 2.604 1582 V HA 0.697 4.817 4.120 0.000 0.000 0.305 1582 V C -1.829 174.115 176.094 -0.250 0.000 1.043 1582 V CA -0.712 61.493 62.300 -0.159 0.000 0.888 1582 V CB 1.299 33.036 31.823 -0.144 0.000 0.995 1582 V HN 0.889 nan 8.190 nan 0.000 0.429 1583 Y N 5.542 126.017 120.300 0.291 0.000 2.524 1583 Y HA 0.784 5.334 4.550 0.000 0.000 0.344 1583 Y C 0.431 176.642 175.900 0.519 0.000 1.012 1583 Y CA -0.855 57.449 58.100 0.340 0.000 1.068 1583 Y CB 1.936 40.565 38.460 0.280 0.000 1.249 1583 Y HN 0.675 nan 8.280 nan 0.000 0.468 1584 R N 0.966 121.868 120.500 0.668 0.000 2.888 1584 R HA 0.760 5.100 4.340 0.000 0.000 0.266 1584 R C -2.051 174.402 176.300 0.256 0.000 1.020 1584 R CA -1.195 55.218 56.100 0.521 0.000 0.963 1584 R CB 1.516 32.079 30.300 0.438 0.000 1.197 1584 R HN 0.598 nan 8.270 nan 0.000 0.481 1585 L N 2.274 123.350 121.223 -0.244 0.000 2.270 1585 L HA 0.240 4.580 4.340 0.000 0.000 0.286 1585 L C -0.415 176.275 176.870 -0.300 0.000 1.059 1585 L CA 0.032 54.495 54.840 -0.628 0.000 0.839 1585 L CB 0.639 42.109 42.059 -0.983 0.000 1.221 1585 L HN 0.622 nan 8.230 nan 0.000 0.431 1586 E N 3.902 124.004 120.200 -0.163 0.000 2.349 1586 E HA 0.330 4.680 4.350 0.000 0.000 0.262 1586 E C -0.806 175.722 176.600 -0.121 0.000 1.088 1586 E CA -0.772 55.573 56.400 -0.091 0.000 0.899 1586 E CB 0.963 30.655 29.700 -0.014 0.000 1.044 1586 E HN 0.354 nan 8.360 nan 0.000 0.420 1587 E N 0.908 121.052 120.200 -0.094 0.000 2.210 1587 E HA 0.113 4.463 4.350 0.000 0.000 0.266 1587 E C 0.180 176.737 176.600 -0.072 0.000 0.883 1587 E CA -0.436 55.904 56.400 -0.100 0.000 0.761 1587 E CB 1.874 31.504 29.700 -0.117 0.000 1.156 1587 E HN 0.565 nan 8.360 nan 0.000 0.412 1588 S N 0.774 116.434 115.700 -0.067 0.000 2.493 1588 S HA -0.089 4.381 4.470 0.000 0.000 0.243 1588 S C 0.647 175.216 174.600 -0.051 0.000 0.991 1588 S CA 0.330 58.500 58.200 -0.049 0.000 0.957 1588 S CB -0.118 63.056 63.200 -0.044 0.000 0.756 1588 S HN 0.321 nan 8.310 nan 0.000 0.521 1589 S N 0.487 116.145 115.700 -0.071 0.000 2.708 1589 S HA 0.348 4.818 4.470 0.000 0.000 0.141 1589 S C -2.614 171.921 174.600 -0.108 0.000 1.349 1589 S CA -0.896 57.259 58.200 -0.074 0.000 1.206 1589 S CB 1.223 64.379 63.200 -0.073 0.000 1.603 1589 S HN 0.033 nan 8.310 nan 0.000 0.415 1590 P HA -0.155 nan 4.420 nan 0.000 0.218 1590 P C 1.063 178.292 177.300 -0.118 0.000 1.150 1590 P CA 1.419 64.461 63.100 -0.096 0.000 0.841 1590 P CB -0.106 31.567 31.700 -0.045 0.000 0.784 1591 S N -0.842 114.809 115.700 -0.081 0.000 2.660 1591 S HA 0.065 4.535 4.470 0.000 0.000 0.223 1591 S C 1.090 175.617 174.600 -0.122 0.000 0.963 1591 S CA 0.507 58.685 58.200 -0.038 0.000 0.932 1591 S CB -0.695 62.514 63.200 0.013 0.000 0.775 1591 S HN 0.277 nan 8.310 nan 0.000 0.531 1592 I N -1.249 119.106 120.570 -0.359 0.000 2.857 1592 I HA 0.174 4.344 4.170 0.000 0.000 0.314 1592 I C 0.494 176.175 176.117 -0.727 0.000 1.527 1592 I CA -0.458 60.485 61.300 -0.595 0.000 0.786 1592 I CB -0.052 37.832 38.000 -0.193 0.000 2.127 1592 I HN -0.065 nan 8.210 nan 0.000 0.596 1593 L N 3.235 123.853 121.223 -1.008 0.000 2.198 1593 L HA -0.278 4.062 4.340 0.000 0.000 0.218 1593 L C 2.552 179.231 176.870 -0.318 0.000 1.084 1593 L CA 2.583 57.094 54.840 -0.548 0.000 0.779 1593 L CB -0.820 40.990 42.059 -0.416 0.000 0.890 1593 L HN 0.756 nan 8.230 nan 0.000 0.439 1594 N N -0.022 118.497 118.700 -0.303 0.000 2.216 1594 N HA -0.190 4.551 4.740 0.000 0.000 0.183 1594 N C 0.607 176.111 175.510 -0.010 0.000 1.017 1594 N CA 1.067 54.112 53.050 -0.008 0.000 0.861 1594 N CB -0.810 37.794 38.487 0.196 0.000 0.986 1594 N HN 0.418 nan 8.380 nan 0.000 0.428 1595 N N -0.139 118.528 118.700 -0.055 0.000 2.761 1595 N HA 0.167 4.908 4.740 0.000 0.000 0.317 1595 N C -1.172 174.300 175.510 -0.062 0.000 1.546 1595 N CA -0.406 52.625 53.050 -0.031 0.000 1.015 1595 N CB 0.900 39.385 38.487 -0.002 0.000 1.343 1595 N HN 0.289 nan 8.380 nan 0.000 0.504 1596 S N 0.008 115.658 115.700 -0.083 0.000 2.540 1596 S HA 0.540 5.010 4.470 0.000 0.000 0.275 1596 S C -0.539 174.013 174.600 -0.081 0.000 1.123 1596 S CA -1.052 57.095 58.200 -0.088 0.000 0.907 1596 S CB 1.291 64.416 63.200 -0.124 0.000 1.081 1596 S HN 0.269 nan 8.310 nan 0.000 0.476 1597 M N 3.420 122.979 119.600 -0.069 0.000 2.250 1597 M HA 0.631 5.112 4.480 0.000 0.000 0.344 1597 M C -0.798 175.447 176.300 -0.091 0.000 1.150 1597 M CA 0.330 55.588 55.300 -0.069 0.000 1.147 1597 M CB 1.196 33.766 32.600 -0.051 0.000 1.498 1597 M HN 0.583 nan 8.290 nan 0.000 0.461 1598 S N 2.794 118.427 115.700 -0.112 0.000 2.489 1598 S HA 0.760 5.230 4.470 0.000 0.000 0.291 1598 S C -1.144 173.360 174.600 -0.159 0.000 1.151 1598 S CA -0.932 57.170 58.200 -0.164 0.000 1.082 1598 S CB 1.126 64.197 63.200 -0.216 0.000 1.019 1598 S HN 0.763 nan 8.310 nan 0.000 0.492 1599 S N 0.926 116.527 115.700 -0.166 0.000 2.614 1599 S HA 0.428 4.898 4.470 0.000 0.000 0.275 1599 S C -1.000 173.557 174.600 -0.071 0.000 1.161 1599 S CA -1.033 57.111 58.200 -0.093 0.000 0.969 1599 S CB 0.285 63.472 63.200 -0.021 0.000 1.059 1599 S HN 0.741 nan 8.310 nan 0.000 0.482 1600 W N 2.629 123.918 121.300 -0.018 0.000 2.160 1600 W HA 0.331 4.991 4.660 0.000 0.000 0.352 1600 W C 1.262 177.794 176.519 0.022 0.000 1.288 1600 W CA 0.356 57.697 57.345 -0.007 0.000 1.279 1600 W CB 0.604 30.033 29.460 -0.052 0.000 1.181 1600 W HN 0.802 nan 8.180 nan 0.000 0.593 1601 S N 1.006 116.966 115.700 0.434 0.000 2.654 1601 S HA 0.279 4.749 4.470 0.000 0.000 0.283 1601 S C 0.228 174.994 174.600 0.277 0.000 1.180 1601 S CA -0.713 57.670 58.200 0.306 0.000 1.021 1601 S CB 1.897 65.292 63.200 0.323 0.000 1.018 1601 S HN 0.570 nan 8.310 nan 0.000 0.532 1602 Q N 0.590 120.519 119.800 0.216 0.000 2.373 1602 Q HA 0.403 4.743 4.340 0.000 0.000 0.210 1602 Q C -0.429 175.764 176.000 0.321 0.000 0.913 1602 Q CA 0.417 56.319 55.803 0.167 0.000 0.911 1602 Q CB -0.199 28.602 28.738 0.105 0.000 1.040 1602 Q HN 0.654 nan 8.270 nan 0.000 0.521 1603 L N 1.028 122.444 121.223 0.321 0.000 2.281 1603 L HA 0.430 4.770 4.340 0.000 0.000 0.285 1603 L C 0.453 177.453 176.870 0.216 0.000 1.074 1603 L CA -0.376 54.631 54.840 0.279 0.000 0.817 1603 L CB 1.193 43.343 42.059 0.152 0.000 1.168 1603 L HN 0.057 nan 8.230 nan 0.000 0.434 1604 G N 4.917 113.720 108.800 0.006 0.000 2.741 1604 G HA2 0.508 4.468 3.960 0.000 0.000 0.336 1604 G HA3 0.508 4.468 3.960 0.000 0.000 0.336 1604 G C -0.384 174.350 174.900 -0.276 0.000 1.022 1604 G CA -0.546 44.145 45.100 -0.682 0.000 1.193 1604 G HN 0.297 nan 8.290 nan 0.000 0.455 1605 L N 1.387 122.505 121.223 -0.175 0.000 2.490 1605 L HA 0.161 4.501 4.340 0.000 0.000 0.274 1605 L C 0.974 177.767 176.870 -0.129 0.000 1.201 1605 L CA -0.195 54.592 54.840 -0.088 0.000 0.869 1605 L CB 0.279 42.300 42.059 -0.062 0.000 1.123 1605 L HN 0.274 nan 8.230 nan 0.000 0.484 1606 C N 2.600 121.867 119.300 -0.055 0.000 2.539 1606 C HA 0.777 5.237 4.460 0.000 0.000 0.392 1606 C C 0.624 175.553 174.990 -0.101 0.000 1.269 1606 C CA -0.379 58.640 59.018 0.001 0.000 2.250 1606 C CB 0.081 27.917 27.740 0.159 0.000 2.584 1606 C HN 0.943 nan 8.230 nan 0.000 0.589 1607 A N 3.452 126.242 122.820 -0.050 0.000 2.488 1607 A HA 0.625 4.945 4.320 0.000 0.000 0.298 1607 A C -0.944 176.670 177.584 0.049 0.000 1.044 1607 A CA -0.524 51.444 52.037 -0.115 0.000 0.693 1607 A CB 0.924 19.760 19.000 -0.273 0.000 1.272 1607 A HN 0.817 nan 8.150 nan 0.000 0.402 1608 K N 2.324 122.827 120.400 0.172 0.000 2.183 1608 K HA 0.667 4.988 4.320 0.000 0.000 0.274 1608 K C -0.771 175.869 176.600 0.066 0.000 1.009 1608 K CA -0.343 56.036 56.287 0.154 0.000 0.888 1608 K CB 0.895 33.528 32.500 0.222 0.000 1.078 1608 K HN 0.766 nan 8.250 nan 0.000 0.459 1609 I N -0.645 119.947 120.570 0.037 0.000 2.934 1609 I HA 0.501 4.672 4.170 0.000 0.000 0.306 1609 I C -0.839 175.308 176.117 0.050 0.000 1.110 1609 I CA -0.804 60.484 61.300 -0.020 0.000 1.019 1609 I CB 2.379 40.284 38.000 -0.158 0.000 1.227 1609 I HN 0.399 nan 8.210 nan 0.000 0.434 1610 E N 3.692 123.908 120.200 0.027 0.000 2.199 1610 E HA 0.421 4.771 4.350 0.000 0.000 0.265 1610 E C -1.620 175.031 176.600 0.085 0.000 0.882 1610 E CA -0.598 55.877 56.400 0.125 0.000 0.759 1610 E CB 2.446 32.198 29.700 0.087 0.000 1.148 1610 E HN 0.483 nan 8.360 nan 0.000 0.412 1611 F N 2.944 122.878 119.950 -0.026 0.000 2.456 1611 F HA 0.134 4.661 4.527 0.000 0.000 0.358 1611 F C 1.387 177.172 175.800 -0.024 0.000 1.095 1611 F CA -0.142 57.836 58.000 -0.036 0.000 1.216 1611 F CB 0.764 39.732 39.000 -0.052 0.000 1.125 1611 F HN 0.344 nan 8.300 nan 0.000 0.549 1612 L N 1.142 122.426 121.223 0.102 0.000 2.924 1612 L HA 0.136 4.476 4.340 0.000 0.000 0.172 1612 L C 1.162 178.065 176.870 0.056 0.000 1.292 1612 L CA 0.022 54.900 54.840 0.062 0.000 0.870 1612 L CB -0.476 41.596 42.059 0.021 0.000 1.305 1612 L HN 0.617 nan 8.230 nan 0.000 0.535 1613 S N 0.820 116.538 115.700 0.030 0.000 2.641 1613 S HA 0.157 4.627 4.470 0.000 0.000 0.261 1613 S C 0.305 174.930 174.600 0.042 0.000 1.257 1613 S CA -0.073 58.140 58.200 0.022 0.000 0.983 1613 S CB 1.123 64.322 63.200 -0.002 0.000 0.990 1613 S HN 0.468 nan 8.310 nan 0.000 0.572 1614 K N -0.801 119.615 120.400 0.028 0.000 2.608 1614 K HA 0.276 4.597 4.320 0.000 0.000 0.209 1614 K C -0.522 176.089 176.600 0.019 0.000 1.369 1614 K CA -0.463 55.845 56.287 0.034 0.000 1.029 1614 K CB -0.191 32.329 32.500 0.033 0.000 1.139 1614 K HN 0.632 nan 8.250 nan 0.000 0.623 1615 E N 1.485 121.690 120.200 0.007 0.000 2.442 1615 E HA -0.021 4.329 4.350 0.000 0.000 0.260 1615 E C -0.235 176.368 176.600 0.004 0.000 1.148 1615 E CA 0.015 56.417 56.400 0.002 0.000 0.976 1615 E CB 0.395 30.090 29.700 -0.009 0.000 0.967 1615 E HN 0.073 nan 8.360 nan 0.000 0.454 1616 E N 0.539 120.744 120.200 0.008 0.000 2.815 1616 E HA 0.139 4.489 4.350 0.000 0.000 0.211 1616 E C -0.825 175.780 176.600 0.008 0.000 1.004 1616 E CA -0.192 56.218 56.400 0.017 0.000 1.173 1616 E CB 0.211 29.931 29.700 0.033 0.000 1.163 1616 E HN 0.344 nan 8.360 nan 0.000 0.449 1623 R N 1.798 122.345 120.500 0.078 0.000 2.296 1623 R HA 0.770 5.110 4.340 0.000 0.000 0.323 1623 R C 0.087 176.406 176.300 0.031 0.000 1.067 1623 R CA 0.234 56.369 56.100 0.059 0.000 0.946 1623 R CB 0.330 30.681 30.300 0.085 0.000 0.991 1623 R HN 0.837 nan 8.270 nan 0.000 0.448 1624 A N 1.205 124.027 122.820 0.004 0.000 2.261 1624 A HA 0.886 5.206 4.320 0.000 0.000 0.323 1624 A C -0.648 176.917 177.584 -0.031 0.000 1.107 1624 A CA -0.619 51.407 52.037 -0.018 0.000 0.883 1624 A CB 1.708 20.691 19.000 -0.029 0.000 1.251 1624 A HN 1.038 nan 8.150 nan 0.000 0.502 1625 V N 0.496 120.376 119.914 -0.056 0.000 2.924 1625 V HA 0.278 4.398 4.120 0.000 0.000 0.300 1625 V C -0.473 175.569 176.094 -0.087 0.000 1.227 1625 V CA -0.807 61.454 62.300 -0.065 0.000 0.954 1625 V CB 2.145 33.922 31.823 -0.076 0.000 1.055 1625 V HN 0.954 nan 8.190 nan 0.000 0.429 1626 K N 2.488 122.849 120.400 -0.065 0.000 2.218 1626 K HA 0.774 5.094 4.320 0.000 0.000 0.276 1626 K C -1.233 175.306 176.600 -0.102 0.000 1.022 1626 K CA -0.158 56.091 56.287 -0.064 0.000 0.946 1626 K CB 1.561 34.038 32.500 -0.039 0.000 1.000 1626 K HN 0.455 nan 8.250 nan 0.000 0.468 1627 V N 3.789 123.646 119.914 -0.095 0.000 3.147 1627 V HA 0.354 4.474 4.120 0.000 0.000 0.306 1627 V C -1.595 174.485 176.094 -0.024 0.000 1.209 1627 V CA -1.084 61.132 62.300 -0.140 0.000 1.023 1627 V CB 2.166 33.793 31.823 -0.327 0.000 1.059 1627 V HN 0.648 nan 8.190 nan 0.000 0.435 1628 L N 3.452 124.664 121.223 -0.018 0.000 2.319 1628 L HA 0.644 4.984 4.340 0.000 0.000 0.281 1628 L C -0.361 176.544 176.870 0.059 0.000 1.005 1628 L CA -0.064 54.808 54.840 0.052 0.000 0.828 1628 L CB 0.975 43.059 42.059 0.041 0.000 1.227 1628 L HN 0.841 nan 8.230 nan 0.000 0.415 1629 C N 3.825 123.200 119.300 0.124 0.000 2.632 1629 C HA 0.417 4.877 4.460 0.000 0.000 0.415 1629 C C 1.860 176.903 174.990 0.088 0.000 1.332 1629 C CA 0.506 59.553 59.018 0.050 0.000 1.874 1629 C CB -0.309 27.441 27.740 0.016 0.000 2.596 1629 C HN 1.031 nan 8.230 nan 0.000 0.590 1630 T N 1.758 116.366 114.554 0.089 0.000 3.018 1630 T HA 0.207 4.557 4.350 0.000 0.000 0.246 1630 T C -0.128 174.698 174.700 0.211 0.000 1.026 1630 T CA -0.039 62.141 62.100 0.133 0.000 1.081 1630 T CB 0.119 69.061 68.868 0.124 0.000 0.970 1630 T HN 0.838 nan 8.240 nan 0.000 0.475 1631 W N 1.714 122.995 121.300 -0.031 0.000 3.571 1631 W HA 0.582 5.242 4.660 0.000 0.000 0.294 1631 W C -1.961 174.508 176.519 -0.082 0.000 1.257 1631 W CA -0.535 56.782 57.345 -0.047 0.000 1.206 1631 W CB 1.516 30.951 29.460 -0.041 0.000 1.325 1631 W HN 0.231 nan 8.180 nan 0.000 0.546 1632 S N 2.839 117.818 115.700 -1.201 0.000 2.540 1632 S HA 0.426 4.896 4.470 0.000 0.000 0.275 1632 S C -1.104 172.512 174.600 -1.640 0.000 1.123 1632 S CA -1.030 56.459 58.200 -1.184 0.000 0.907 1632 S CB 2.012 64.831 63.200 -0.637 0.000 1.081 1632 S HN 0.625 nan 8.310 nan 0.000 0.476 1633 E N 1.626 121.054 120.200 -1.287 0.000 2.366 1633 E HA 0.045 4.396 4.350 0.000 0.000 0.266 1633 E C -0.257 176.047 176.600 -0.494 0.000 1.015 1633 E CA -0.068 55.824 56.400 -0.847 0.000 0.906 1633 E CB 0.030 29.498 29.700 -0.387 0.000 0.979 1633 E HN 0.794 nan 8.360 nan 0.000 0.443 1634 H N 2.746 121.674 119.070 -0.236 0.000 2.861 1634 H HA -0.213 4.343 4.556 0.000 0.000 0.289 1634 H C -0.569 174.646 175.328 -0.188 0.000 1.176 1634 H CA 1.136 57.098 56.048 -0.143 0.000 1.146 1634 H CB -1.802 27.908 29.762 -0.088 0.000 1.330 1634 H HN 0.857 nan 8.280 nan 0.000 0.379 1635 D N -0.649 119.597 120.400 -0.256 0.000 2.886 1635 D HA -0.194 4.447 4.640 0.000 0.000 0.221 1635 D C 1.303 177.480 176.300 -0.205 0.000 1.227 1635 D CA 0.869 54.710 54.000 -0.265 0.000 0.746 1635 D CB -0.852 39.847 40.800 -0.168 0.000 0.935 1635 D HN 0.712 nan 8.370 nan 0.000 0.399 1636 I N -0.116 120.292 120.570 -0.269 0.000 2.406 1636 I HA -0.029 4.141 4.170 0.000 0.000 0.249 1636 I C 0.390 176.280 176.117 -0.379 0.000 1.122 1636 I CA 0.707 61.852 61.300 -0.258 0.000 1.431 1636 I CB 0.256 38.082 38.000 -0.289 0.000 1.087 1636 I HN 0.144 nan 8.210 nan 0.000 0.424 1637 L N 1.991 122.951 121.223 -0.438 0.000 2.322 1637 L HA 0.323 4.663 4.340 0.000 0.000 0.281 1637 L C -0.207 176.529 176.870 -0.225 0.000 1.014 1637 L CA -0.923 53.648 54.840 -0.448 0.000 0.815 1637 L CB 1.514 43.130 42.059 -0.739 0.000 1.247 1637 L HN -0.064 nan 8.230 nan 0.000 0.421 1638 K N 2.000 122.360 120.400 -0.067 0.000 2.466 1638 K HA 0.018 4.338 4.320 0.000 0.000 0.278 1638 K C 0.280 176.811 176.600 -0.114 0.000 1.048 1638 K CA 0.035 56.171 56.287 -0.251 0.000 1.088 1638 K CB 0.287 32.364 32.500 -0.706 0.000 0.884 1638 K HN 0.629 nan 8.250 nan 0.000 0.478 1639 S N 2.028 117.676 115.700 -0.087 0.000 2.576 1639 S HA 0.372 4.842 4.470 0.000 0.000 0.276 1639 S C 1.075 175.811 174.600 0.228 0.000 1.339 1639 S CA -0.361 57.865 58.200 0.044 0.000 1.039 1639 S CB 1.229 64.441 63.200 0.020 0.000 0.902 1639 S HN 0.933 nan 8.310 nan 0.000 0.516 1640 G N 1.152 110.083 108.800 0.219 0.000 2.221 1640 G HA2 -0.196 3.764 3.960 0.000 0.000 0.265 1640 G HA3 -0.196 3.764 3.960 0.000 0.000 0.265 1640 G C -0.298 174.752 174.900 0.250 0.000 1.041 1640 G CA 0.513 45.740 45.100 0.211 0.000 0.807 1640 G HN 1.029 nan 8.290 nan 0.000 0.502 1641 H N -1.514 117.605 119.070 0.082 0.000 2.572 1641 H HA 0.662 5.218 4.556 0.000 0.000 0.359 1641 H C 0.005 175.363 175.328 0.051 0.000 1.134 1641 H CA -1.068 55.000 56.048 0.033 0.000 1.187 1641 H CB 1.294 31.059 29.762 0.004 0.000 1.597 1641 H HN 0.081 nan 8.280 nan 0.000 0.524 1642 L N 2.793 124.012 121.223 -0.006 0.000 2.349 1642 L HA 0.255 4.595 4.340 0.000 0.000 0.275 1642 L C -0.643 176.160 176.870 -0.111 0.000 1.115 1642 L CA -0.099 54.739 54.840 -0.005 0.000 0.820 1642 L CB -0.448 41.580 42.059 -0.052 0.000 1.135 1642 L HN 0.620 nan 8.230 nan 0.000 0.445 1643 Y N 2.613 122.903 120.300 -0.016 0.000 2.512 1643 Y HA 0.540 5.090 4.550 0.000 0.000 0.348 1643 Y C 0.090 175.961 175.900 -0.047 0.000 0.990 1643 Y CA -0.647 57.446 58.100 -0.012 0.000 1.033 1643 Y CB 2.013 40.455 38.460 -0.030 0.000 1.259 1643 Y HN 0.331 nan 8.280 nan 0.000 0.461 1644 I N 4.220 124.866 120.570 0.125 0.000 2.437 1644 I HA 0.386 4.556 4.170 0.000 0.000 0.298 1644 I C -0.656 175.486 176.117 0.042 0.000 0.984 1644 I CA -0.728 60.597 61.300 0.041 0.000 1.214 1644 I CB 1.508 39.520 38.000 0.020 0.000 1.365 1644 I HN 0.421 nan 8.210 nan 0.000 0.469 1645 I N 5.536 126.081 120.570 -0.040 0.000 2.411 1645 I HA 0.261 4.431 4.170 0.000 0.000 0.284 1645 I C -0.658 175.433 176.117 -0.044 0.000 1.012 1645 I CA -0.735 60.529 61.300 -0.059 0.000 1.119 1645 I CB 1.616 39.480 38.000 -0.227 0.000 1.261 1645 I HN 0.511 nan 8.210 nan 0.000 0.448 1646 K N 4.645 125.062 120.400 0.028 0.000 2.164 1646 K HA 0.627 4.947 4.320 0.000 0.000 0.258 1646 K C -0.301 176.352 176.600 0.088 0.000 0.951 1646 K CA -0.598 55.697 56.287 0.013 0.000 0.844 1646 K CB 1.884 34.361 32.500 -0.039 0.000 1.099 1646 K HN 0.507 nan 8.250 nan 0.000 0.435 1647 S N 0.941 116.705 115.700 0.106 0.000 2.798 1647 S HA 0.571 5.041 4.470 0.000 0.000 0.312 1647 S C -0.793 173.758 174.600 -0.082 0.000 1.122 1647 S CA -0.933 57.380 58.200 0.189 0.000 0.949 1647 S CB 0.382 63.858 63.200 0.461 0.000 1.235 1647 S HN 0.330 nan 8.310 nan 0.000 0.552 1648 F N 0.823 120.874 119.950 0.168 0.000 2.443 1648 F HA 0.514 5.041 4.527 0.000 0.000 0.335 1648 F C -0.126 175.754 175.800 0.134 0.000 1.104 1648 F CA -1.352 56.727 58.000 0.131 0.000 1.013 1648 F CB 0.640 39.699 39.000 0.099 0.000 1.136 1648 F HN 0.347 nan 8.300 nan 0.000 0.470 1649 L N 5.981 127.438 121.223 0.389 0.000 2.559 1649 L HA -0.013 4.327 4.340 0.000 0.000 0.282 1649 L C -1.154 175.850 176.870 0.224 0.000 1.232 1649 L CA -0.773 54.217 54.840 0.250 0.000 0.885 1649 L CB -0.113 42.077 42.059 0.218 0.000 1.131 1649 L HN 0.471 nan 8.230 nan 0.000 0.498 1650 P HA -0.236 nan 4.420 nan 0.000 0.216 1650 P C 1.312 178.686 177.300 0.124 0.000 1.153 1650 P CA 2.096 65.281 63.100 0.142 0.000 0.858 1650 P CB 0.128 31.894 31.700 0.110 0.000 0.789 1651 E N 0.382 120.646 120.200 0.107 0.000 2.072 1651 E HA -0.074 4.276 4.350 0.000 0.000 0.191 1651 E C 2.428 179.079 176.600 0.085 0.000 0.985 1651 E CA 1.659 58.104 56.400 0.075 0.000 0.801 1651 E CB -1.869 27.867 29.700 0.060 0.000 0.750 1651 E HN 0.253 nan 8.360 nan 0.000 0.452 1652 V N 0.738 120.736 119.914 0.140 0.000 2.594 1652 V HA 0.116 4.236 4.120 0.000 0.000 0.253 1652 V C 2.932 179.215 176.094 0.315 0.000 1.069 1652 V CA 3.279 65.694 62.300 0.191 0.000 1.082 1652 V CB -0.892 31.060 31.823 0.215 0.000 0.680 1652 V HN 0.711 nan 8.190 nan 0.000 0.469 1653 I N 0.430 121.155 120.570 0.259 0.000 2.339 1653 I HA 0.150 4.320 4.170 0.000 0.000 0.245 1653 I C 1.954 178.262 176.117 0.319 0.000 1.096 1653 I CA 1.648 63.130 61.300 0.303 0.000 1.408 1653 I CB -1.869 36.257 38.000 0.209 0.000 1.092 1653 I HN 0.718 nan 8.210 nan 0.000 0.423 1654 N N 1.292 120.082 118.700 0.150 0.000 3.027 1654 N HA 0.351 5.091 4.740 0.000 0.000 0.309 1654 N C 0.540 175.999 175.510 -0.084 0.000 1.222 1654 N CA 0.693 53.780 53.050 0.062 0.000 1.187 1654 N CB -0.992 37.518 38.487 0.038 0.000 1.458 1654 N HN 0.689 nan 8.380 nan 0.000 0.535 1655 T N -1.615 112.795 114.554 -0.239 0.000 3.839 1655 T HA 0.242 4.592 4.350 0.000 0.000 0.319 1655 T C -0.987 173.099 174.700 -1.024 0.000 0.904 1655 T CA -0.227 61.426 62.100 -0.744 0.000 0.986 1655 T CB -0.389 67.842 68.868 -1.061 0.000 1.188 1655 T HN 0.725 nan 8.240 nan 0.000 0.550 1664 T N -1.006 113.579 114.554 0.053 0.000 2.857 1664 T HA -0.057 4.293 4.350 0.000 0.000 0.266 1664 T C 2.002 176.671 174.700 -0.052 0.000 1.048 1664 T CA 1.764 63.879 62.100 0.025 0.000 1.139 1664 T CB -0.738 68.163 68.868 0.055 0.000 0.874 1664 T HN 0.022 nan 8.240 nan 0.000 0.455 1665 V N 2.061 121.968 119.914 -0.013 0.000 2.407 1665 V HA -0.053 4.067 4.120 0.000 0.000 0.248 1665 V C 2.693 178.752 176.094 -0.059 0.000 1.055 1665 V CA 1.304 63.611 62.300 0.012 0.000 1.049 1665 V CB -1.372 30.498 31.823 0.078 0.000 0.662 1665 V HN 0.429 nan 8.190 nan 0.000 0.455 1666 L N 0.131 121.236 121.223 -0.198 0.000 2.046 1666 L HA -0.196 4.144 4.340 0.000 0.000 0.208 1666 L C 2.516 179.069 176.870 -0.528 0.000 1.077 1666 L CA 2.427 56.933 54.840 -0.557 0.000 0.747 1666 L CB -0.806 40.748 42.059 -0.841 0.000 0.896 1666 L HN 0.377 nan 8.230 nan 0.000 0.432 1667 H N -0.497 118.375 119.070 -0.329 0.000 2.395 1667 H HA -0.079 4.477 4.556 0.000 0.000 0.299 1667 H C 2.354 177.526 175.328 -0.260 0.000 1.070 1667 H CA 1.328 57.199 56.048 -0.295 0.000 1.356 1667 H CB 0.086 29.694 29.762 -0.256 0.000 1.401 1667 H HN 0.245 nan 8.280 nan 0.000 0.524 1668 L N -0.562 120.557 121.223 -0.173 0.000 2.127 1668 L HA -0.275 4.065 4.340 0.000 0.000 0.211 1668 L C 2.037 178.973 176.870 0.109 0.000 1.089 1668 L CA 0.749 55.413 54.840 -0.294 0.000 0.757 1668 L CB -0.203 41.543 42.059 -0.523 0.000 0.899 1668 L HN 0.504 nan 8.230 nan 0.000 0.434 1669 C N -0.703 118.686 119.300 0.149 0.000 2.587 1669 C HA -0.088 4.372 4.460 0.000 0.000 0.282 1669 C C 2.543 177.595 174.990 0.103 0.000 1.277 1669 C CA 0.069 59.190 59.018 0.173 0.000 1.702 1669 C CB -0.684 27.080 27.740 0.040 0.000 2.113 1669 C HN 0.395 nan 8.230 nan 0.000 0.490 1670 L N 0.778 121.966 121.223 -0.059 0.000 2.270 1670 L HA -0.216 4.124 4.340 0.000 0.000 0.217 1670 L C 2.573 179.600 176.870 0.260 0.000 1.107 1670 L CA 1.489 56.376 54.840 0.079 0.000 0.772 1670 L CB -0.526 41.376 42.059 -0.262 0.000 0.902 1670 L HN 0.280 nan 8.230 nan 0.000 0.439 1671 R N -0.376 120.193 120.500 0.115 0.000 2.057 1671 R HA -0.033 4.307 4.340 0.000 0.000 0.224 1671 R C 2.241 178.599 176.300 0.096 0.000 1.136 1671 R CA 1.014 57.161 56.100 0.078 0.000 0.968 1671 R CB -0.356 29.926 30.300 -0.029 0.000 0.863 1671 R HN 0.267 nan 8.270 nan 0.000 0.433 1672 E N 0.057 120.340 120.200 0.138 0.000 2.160 1672 E HA -0.166 4.184 4.350 0.000 0.000 0.195 1672 E C 1.876 178.542 176.600 0.109 0.000 0.991 1672 E CA 1.154 57.644 56.400 0.150 0.000 0.810 1672 E CB -0.037 29.819 29.700 0.260 0.000 0.742 1672 E HN 0.336 nan 8.360 nan 0.000 0.466 1673 I N 0.429 121.089 120.570 0.150 0.000 2.353 1673 I HA -0.249 3.921 4.170 0.000 0.000 0.248 1673 I C 2.586 178.698 176.117 -0.008 0.000 1.119 1673 I CA 0.835 62.198 61.300 0.105 0.000 1.417 1673 I CB -0.170 37.984 38.000 0.257 0.000 1.078 1673 I HN 0.088 nan 8.210 nan 0.000 0.421 1674 Q N 0.347 120.167 119.800 0.033 0.000 2.084 1674 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 1674 Q C 2.301 178.262 176.000 -0.064 0.000 0.978 1674 Q CA 1.626 57.396 55.803 -0.055 0.000 0.844 1674 Q CB -0.010 28.744 28.738 0.025 0.000 0.898 1674 Q HN 0.442 nan 8.270 nan 0.000 0.426 1675 Q N 0.152 119.936 119.800 -0.027 0.000 1.975 1675 Q HA -0.289 4.051 4.340 0.000 0.000 0.205 1675 Q C 2.140 178.074 176.000 -0.109 0.000 0.990 1675 Q CA 2.028 57.804 55.803 -0.046 0.000 0.845 1675 Q CB -0.114 28.619 28.738 -0.008 0.000 0.913 1675 Q HN 0.381 nan 8.270 nan 0.000 0.420 1676 Q N 0.245 119.976 119.800 -0.116 0.000 2.152 1676 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 1676 Q C 1.973 177.821 176.000 -0.254 0.000 0.985 1676 Q CA 2.128 57.797 55.803 -0.222 0.000 0.863 1676 Q CB -0.139 28.536 28.738 -0.104 0.000 0.904 1676 Q HN 0.126 nan 8.270 nan 0.000 0.422 1677 R N -0.065 120.333 120.500 -0.170 0.000 2.096 1677 R HA -0.088 4.252 4.340 0.000 0.000 0.235 1677 R C 1.967 178.193 176.300 -0.124 0.000 1.127 1677 R CA 1.610 57.618 56.100 -0.153 0.000 0.968 1677 R CB -0.725 29.465 30.300 -0.182 0.000 0.861 1677 R HN 0.373 nan 8.270 nan 0.000 0.440 1678 A N 0.300 123.049 122.820 -0.117 0.000 1.902 1678 A HA -0.055 4.265 4.320 0.000 0.000 0.217 1678 A C 2.396 179.947 177.584 -0.054 0.000 1.181 1678 A CA 1.740 53.737 52.037 -0.066 0.000 0.623 1678 A CB -1.091 17.875 19.000 -0.056 0.000 0.818 1678 A HN 0.508 nan 8.150 nan 0.000 0.443 1679 A N -0.990 121.725 122.820 -0.176 0.000 1.877 1679 A HA -0.232 4.088 4.320 0.000 0.000 0.216 1679 A C 2.188 179.709 177.584 -0.105 0.000 1.186 1679 A CA 1.839 53.728 52.037 -0.247 0.000 0.620 1679 A CB -0.681 17.823 19.000 -0.828 0.000 0.822 1679 A HN 0.635 nan 8.150 nan 0.000 0.443 1680 Q N -0.246 119.454 119.800 -0.166 0.000 2.077 1680 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 1680 Q C 2.073 178.166 176.000 0.155 0.000 0.989 1680 Q CA 2.149 58.001 55.803 0.081 0.000 0.853 1680 Q CB -0.139 28.613 28.738 0.023 0.000 0.907 1680 Q HN 0.678 nan 8.270 nan 0.000 0.418 1681 K N 0.104 120.559 120.400 0.092 0.000 2.026 1681 K HA -0.157 4.163 4.320 0.000 0.000 0.208 1681 K C 2.193 178.948 176.600 0.259 0.000 1.048 1681 K CA 1.113 57.481 56.287 0.135 0.000 0.929 1681 K CB -0.268 32.269 32.500 0.062 0.000 0.713 1681 K HN 0.263 nan 8.250 nan 0.000 0.439 1682 L N 1.306 122.691 121.223 0.270 0.000 2.127 1682 L HA -0.208 4.132 4.340 0.000 0.000 0.211 1682 L C 2.457 179.626 176.870 0.498 0.000 1.089 1682 L CA 1.564 56.647 54.840 0.406 0.000 0.757 1682 L CB -0.668 41.636 42.059 0.408 0.000 0.899 1682 L HN 0.391 nan 8.230 nan 0.000 0.434 1683 T N -2.617 112.180 114.554 0.404 0.000 2.857 1683 T HA -0.221 4.129 4.350 0.000 0.000 0.266 1683 T C 1.640 176.461 174.700 0.203 0.000 1.048 1683 T CA 0.898 63.134 62.100 0.227 0.000 1.139 1683 T CB -0.662 68.268 68.868 0.104 0.000 0.874 1683 T HN 0.204 nan 8.240 nan 0.000 0.455 1684 F N 2.538 122.557 119.950 0.115 0.000 2.126 1684 F HA 0.015 4.542 4.527 0.000 0.000 0.299 1684 F C 2.600 178.444 175.800 0.072 0.000 1.096 1684 F CA 1.050 59.094 58.000 0.073 0.000 1.255 1684 F CB -0.536 38.504 39.000 0.067 0.000 0.997 1684 F HN 0.208 nan 8.300 nan 0.000 0.479 1685 A N 0.018 123.045 122.820 0.345 0.000 1.855 1685 A HA -0.196 4.124 4.320 0.000 0.000 0.215 1685 A C 2.087 179.704 177.584 0.054 0.000 1.191 1685 A CA 1.490 53.671 52.037 0.242 0.000 0.613 1685 A CB -1.588 17.570 19.000 0.263 0.000 0.829 1685 A HN 0.514 nan 8.150 nan 0.000 0.442 1686 F N 1.780 121.620 119.950 -0.183 0.000 2.043 1686 F HA -0.277 4.250 4.527 0.000 0.000 0.297 1686 F C 1.971 177.531 175.800 -0.399 0.000 1.121 1686 F CA 2.356 59.956 58.000 -0.666 0.000 1.199 1686 F CB -0.396 38.090 39.000 -0.857 0.000 0.968 1686 F HN 0.220 nan 8.300 nan 0.000 0.478 1687 N N 0.397 118.914 118.700 -0.306 0.000 2.348 1687 N HA -0.218 4.522 4.740 0.000 0.000 0.185 1687 N C 1.829 177.105 175.510 -0.390 0.000 1.019 1687 N CA 1.300 54.124 53.050 -0.377 0.000 0.880 1687 N CB -0.495 37.831 38.487 -0.267 0.000 0.965 1687 N HN 0.600 nan 8.380 nan 0.000 0.437 1688 Q N -0.069 119.535 119.800 -0.326 0.000 2.033 1688 Q HA 0.078 4.418 4.340 0.000 0.000 0.196 1688 Q C 1.530 177.431 176.000 -0.165 0.000 0.970 1688 Q CA 0.901 56.572 55.803 -0.219 0.000 0.828 1688 Q CB 0.170 28.853 28.738 -0.092 0.000 0.895 1688 Q HN 0.253 nan 8.270 nan 0.000 0.440 1689 M N 0.624 120.131 119.600 -0.154 0.000 2.561 1689 M HA 0.120 4.600 4.480 0.000 0.000 0.238 1689 M C 0.410 176.580 176.300 -0.216 0.000 1.131 1689 M CA 0.390 55.636 55.300 -0.089 0.000 1.046 1689 M CB -0.270 32.383 32.600 0.088 0.000 1.532 1689 M HN -0.035 nan 8.290 nan 0.000 0.497 1690 K N 3.099 123.232 120.400 -0.445 0.000 2.451 1690 K HA 0.135 4.456 4.320 0.000 0.000 0.280 1690 K C -2.201 174.232 176.600 -0.278 0.000 1.020 1690 K CA -0.968 54.995 56.287 -0.540 0.000 1.008 1690 K CB 0.515 32.572 32.500 -0.738 0.000 0.917 1690 K HN -0.014 nan 8.250 nan 0.000 0.478 1691 P HA 0.067 nan 4.420 nan 0.000 0.275 1691 P C 0.250 177.481 177.300 -0.114 0.000 1.270 1691 P CA -0.041 62.992 63.100 -0.113 0.000 0.791 1691 P CB 0.449 32.109 31.700 -0.067 0.000 1.089 1692 K N -0.212 120.139 120.400 -0.081 0.000 2.296 1692 K HA -0.058 4.262 4.320 0.000 0.000 0.200 1692 K C 2.092 178.649 176.600 -0.072 0.000 1.048 1692 K CA 1.654 57.893 56.287 -0.080 0.000 0.966 1692 K CB -1.469 30.993 32.500 -0.063 0.000 0.754 1692 K HN 0.520 nan 8.250 nan 0.000 0.466 1693 S N 0.521 116.188 115.700 -0.054 0.000 2.368 1693 S HA -0.036 4.434 4.470 0.000 0.000 0.225 1693 S C 0.862 175.442 174.600 -0.033 0.000 1.030 1693 S CA 0.743 58.922 58.200 -0.035 0.000 0.999 1693 S CB -0.294 62.898 63.200 -0.014 0.000 0.844 1693 S HN 0.371 nan 8.310 nan 0.000 0.459 1694 I N 3.447 123.990 120.570 -0.044 0.000 2.308 1694 I HA 0.322 4.492 4.170 0.000 0.000 0.293 1694 I C -1.825 174.253 176.117 -0.065 0.000 1.078 1694 I CA -2.502 58.787 61.300 -0.019 0.000 1.292 1694 I CB 0.507 38.499 38.000 -0.013 0.000 1.423 1694 I HN 0.207 nan 8.210 nan 0.000 0.493 1695 P HA -0.025 nan 4.420 nan 0.000 0.215 1695 P C 0.184 177.367 177.300 -0.195 0.000 1.157 1695 P CA 0.678 63.658 63.100 -0.200 0.000 0.869 1695 P CB 0.071 31.573 31.700 -0.330 0.000 0.781 1696 Y N 0.582 120.851 120.300 -0.051 0.000 2.712 1696 Y HA 0.101 4.651 4.550 0.000 0.000 0.333 1696 Y C 0.784 176.646 175.900 -0.062 0.000 1.225 1696 Y CA 0.368 58.428 58.100 -0.066 0.000 1.499 1696 Y CB -0.099 38.315 38.460 -0.077 0.000 1.288 1696 Y HN -0.118 nan 8.280 nan 0.000 0.575 1697 S N 5.931 121.672 115.700 0.068 0.000 2.667 1697 S HA 0.270 4.740 4.470 0.000 0.000 0.304 1697 S C -2.693 171.847 174.600 -0.100 0.000 1.135 1697 S CA -1.539 56.656 58.200 -0.009 0.000 1.125 1697 S CB 0.859 64.020 63.200 -0.065 0.000 0.996 1697 S HN 0.347 nan 8.310 nan 0.000 0.474 1698 P HA 0.225 nan 4.420 nan 0.000 0.266 1698 P C -0.479 176.608 177.300 -0.355 0.000 1.195 1698 P CA -0.209 62.629 63.100 -0.436 0.000 0.768 1698 P CB 0.524 31.729 31.700 -0.826 0.000 0.838 1699 R N 1.753 122.024 120.500 -0.381 0.000 2.604 1699 R HA 0.571 4.911 4.340 0.000 0.000 0.281 1699 R C -0.929 175.163 176.300 -0.345 0.000 1.020 1699 R CA -0.448 55.510 56.100 -0.237 0.000 0.899 1699 R CB 1.349 31.576 30.300 -0.122 0.000 1.205 1699 R HN 0.316 nan 8.270 nan 0.000 0.450 1700 F N 2.411 122.326 119.950 -0.059 0.000 2.470 1700 F HA 0.462 4.989 4.527 0.000 0.000 0.329 1700 F C 0.030 175.828 175.800 -0.004 0.000 1.072 1700 F CA -0.796 57.187 58.000 -0.027 0.000 0.989 1700 F CB 1.129 40.119 39.000 -0.016 0.000 1.193 1700 F HN 0.011 nan 8.300 nan 0.000 0.481 1701 L N 1.367 122.721 121.223 0.219 0.000 2.439 1701 L HA 0.298 4.638 4.340 0.000 0.000 0.259 1701 L C 0.178 177.110 176.870 0.103 0.000 1.129 1701 L CA -0.343 54.578 54.840 0.135 0.000 0.803 1701 L CB 1.092 43.224 42.059 0.121 0.000 1.161 1701 L HN 0.585 nan 8.230 nan 0.000 0.462 1702 E N 0.625 120.850 120.200 0.041 0.000 2.227 1702 E HA 0.381 4.731 4.350 0.000 0.000 0.282 1702 E C -1.332 175.155 176.600 -0.188 0.000 1.015 1702 E CA -0.443 55.882 56.400 -0.124 0.000 0.823 1702 E CB 1.618 31.194 29.700 -0.206 0.000 1.081 1702 E HN 0.255 nan 8.360 nan 0.000 0.396 1703 V N 4.581 124.340 119.914 -0.258 0.000 2.667 1703 V HA 0.488 4.608 4.120 0.000 0.000 0.308 1703 V C -0.476 175.448 176.094 -0.282 0.000 1.048 1703 V CA -0.653 61.582 62.300 -0.109 0.000 0.928 1703 V CB 1.110 32.962 31.823 0.048 0.000 1.004 1703 V HN 0.498 nan 8.190 nan 0.000 0.444 1704 F N 2.494 122.558 119.950 0.190 0.000 2.579 1704 F HA 0.715 5.242 4.527 0.000 0.000 0.324 1704 F C -0.346 175.627 175.800 0.289 0.000 1.058 1704 F CA -0.948 57.194 58.000 0.237 0.000 0.944 1704 F CB 1.768 40.859 39.000 0.152 0.000 1.245 1704 F HN 0.303 nan 8.300 nan 0.000 0.477 1705 L N 3.934 125.509 121.223 0.586 0.000 2.296 1705 L HA 0.771 5.111 4.340 0.000 0.000 0.286 1705 L C -1.151 176.031 176.870 0.520 0.000 1.023 1705 L CA -0.619 54.514 54.840 0.489 0.000 0.812 1705 L CB 1.022 43.266 42.059 0.308 0.000 1.223 1705 L HN 0.530 nan 8.230 nan 0.000 0.421 1706 L N 3.704 125.207 121.223 0.468 0.000 2.350 1706 L HA 0.653 4.993 4.340 0.000 0.000 0.260 1706 L C -1.733 175.267 176.870 0.216 0.000 1.015 1706 L CA -0.841 54.174 54.840 0.292 0.000 0.821 1706 L CB 1.429 43.564 42.059 0.126 0.000 1.370 1706 L HN 0.540 nan 8.230 nan 0.000 0.416 1707 Y N 1.533 121.654 120.300 -0.298 0.000 2.338 1707 Y HA 0.541 5.091 4.550 0.000 0.000 0.328 1707 Y C -0.427 175.157 175.900 -0.526 0.000 0.965 1707 Y CA -1.382 56.302 58.100 -0.693 0.000 1.208 1707 Y CB 1.255 38.946 38.460 -1.282 0.000 1.132 1707 Y HN 1.108 nan 8.280 nan 0.000 0.469 1708 C N 7.344 126.242 119.300 -0.670 0.000 2.576 1708 C HA 0.189 4.649 4.460 0.000 0.000 0.401 1708 C C 1.642 176.055 174.990 -0.961 0.000 1.314 1708 C CA -0.060 58.649 59.018 -0.514 0.000 1.855 1708 C CB -0.447 27.291 27.740 -0.003 0.000 2.537 1708 C HN 1.011 nan 8.230 nan 0.000 0.578 1709 H N 2.695 121.498 119.070 -0.446 0.000 2.355 1709 H HA -0.043 4.513 4.556 0.000 0.000 0.303 1709 H C 2.373 177.570 175.328 -0.218 0.000 1.061 1709 H CA 1.839 57.664 56.048 -0.372 0.000 1.368 1709 H CB -0.511 29.147 29.762 -0.174 0.000 1.412 1709 H HN 0.813 nan 8.280 nan 0.000 0.523 1710 S N 1.352 117.034 115.700 -0.030 0.000 2.349 1710 S HA -0.118 4.352 4.470 0.000 0.000 0.216 1710 S C 2.374 176.949 174.600 -0.041 0.000 1.033 1710 S CA 1.350 59.529 58.200 -0.035 0.000 1.021 1710 S CB -0.593 62.572 63.200 -0.059 0.000 0.968 1710 S HN 0.369 nan 8.310 nan 0.000 0.426 1711 A N 0.912 123.711 122.820 -0.035 0.000 2.259 1711 A HA 0.387 4.707 4.320 0.000 0.000 0.212 1711 A C 1.599 179.201 177.584 0.030 0.000 1.178 1711 A CA 0.898 52.953 52.037 0.031 0.000 0.734 1711 A CB -1.842 17.228 19.000 0.117 0.000 0.774 1711 A HN 1.811 nan 8.150 nan 0.000 0.481 1712 G N -0.967 107.780 108.800 -0.088 0.000 2.220 1712 G HA2 -0.045 3.915 3.960 0.000 0.000 0.248 1712 G HA3 -0.045 3.915 3.960 0.000 0.000 0.248 1712 G C -0.269 174.629 174.900 -0.003 0.000 0.791 1712 G CA 1.028 46.062 45.100 -0.110 0.000 1.197 1712 G HN 1.148 nan 8.290 nan 0.000 0.336 1713 Q N -0.530 119.176 119.800 -0.156 0.000 2.943 1713 Q HA 0.588 4.928 4.340 0.000 0.000 0.305 1713 Q C -1.535 174.366 176.000 -0.166 0.000 0.873 1713 Q CA -0.946 54.858 55.803 0.002 0.000 0.773 1713 Q CB 0.696 29.370 28.738 -0.105 0.000 1.501 1713 Q HN 0.462 nan 8.270 nan 0.000 0.442 1714 W N 0.942 122.032 121.300 -0.351 0.000 2.627 1714 W HA 0.798 5.458 4.660 0.000 0.000 0.339 1714 W C -0.784 175.219 176.519 -0.860 0.000 1.058 1714 W CA -0.145 57.022 57.345 -0.298 0.000 1.223 1714 W CB 1.124 30.499 29.460 -0.141 0.000 1.389 1714 W HN 0.469 nan 8.180 nan 0.000 0.541 1715 F N 0.570 120.710 119.950 0.316 0.000 2.715 1715 F HA 0.761 5.288 4.527 0.000 0.000 0.318 1715 F C 0.032 175.925 175.800 0.156 0.000 1.141 1715 F CA -1.755 56.337 58.000 0.153 0.000 0.950 1715 F CB 0.600 39.643 39.000 0.071 0.000 1.374 1715 F HN 0.318 nan 8.300 nan 0.000 0.477 1716 A N 0.496 123.493 122.820 0.295 0.000 2.325 1716 A HA 0.884 5.204 4.320 0.000 0.000 0.333 1716 A C -1.441 176.277 177.584 0.222 0.000 1.155 1716 A CA -0.725 51.451 52.037 0.232 0.000 0.814 1716 A CB 1.179 20.259 19.000 0.132 0.000 1.206 1716 A HN 0.725 nan 8.150 nan 0.000 0.482 1717 V N 0.319 120.396 119.914 0.271 0.000 2.531 1717 V HA 0.687 4.807 4.120 0.000 0.000 0.301 1717 V C -0.372 175.959 176.094 0.394 0.000 1.034 1717 V CA -0.622 61.843 62.300 0.276 0.000 0.865 1717 V CB 1.309 33.253 31.823 0.202 0.000 0.995 1717 V HN 0.943 nan 8.190 nan 0.000 0.424 1718 E N 1.704 122.112 120.200 0.348 0.000 2.367 1718 E HA 0.425 4.775 4.350 0.000 0.000 0.273 1718 E C -1.009 175.742 176.600 0.251 0.000 0.903 1718 E CA -0.810 55.783 56.400 0.323 0.000 0.764 1718 E CB 3.049 32.864 29.700 0.192 0.000 1.252 1718 E HN 0.870 nan 8.360 nan 0.000 0.446 1719 E N 0.621 120.870 120.200 0.081 0.000 2.398 1719 E HA 0.033 4.383 4.350 0.000 0.000 0.263 1719 E C -0.770 175.756 176.600 -0.124 0.000 1.046 1719 E CA -0.091 56.133 56.400 -0.295 0.000 0.908 1719 E CB 0.749 30.274 29.700 -0.292 0.000 0.963 1719 E HN 0.304 nan 8.360 nan 0.000 0.431 1720 C N 4.539 123.742 119.300 -0.161 0.000 2.576 1720 C HA 0.196 4.656 4.460 0.000 0.000 0.401 1720 C C 0.228 175.183 174.990 -0.057 0.000 1.314 1720 C CA -0.157 58.816 59.018 -0.075 0.000 1.855 1720 C CB -0.771 26.924 27.740 -0.074 0.000 2.537 1720 C HN 0.673 nan 8.230 nan 0.000 0.578 1721 M N 4.818 124.410 119.600 -0.013 0.000 2.188 1721 M HA 0.288 4.768 4.480 0.000 0.000 0.357 1721 M C 0.519 176.824 176.300 0.009 0.000 1.204 1721 M CA 0.156 55.461 55.300 0.008 0.000 1.095 1721 M CB 1.279 33.912 32.600 0.054 0.000 1.604 1721 M HN 0.809 nan 8.290 nan 0.000 0.464 1722 T N 1.194 115.747 114.554 -0.001 0.000 2.875 1722 T HA 0.902 5.252 4.350 0.000 0.000 0.284 1722 T C 0.180 174.888 174.700 0.014 0.000 0.995 1722 T CA -0.264 61.835 62.100 -0.001 0.000 1.060 1722 T CB 1.497 70.354 68.868 -0.019 0.000 0.967 1722 T HN 1.048 nan 8.240 nan 0.000 0.476 1723 G N 1.002 109.814 108.800 0.020 0.000 2.423 1723 G HA2 0.085 4.046 3.960 0.000 0.000 0.684 1723 G HA3 0.085 4.046 3.960 0.000 0.000 0.684 1723 G C -0.866 174.063 174.900 0.049 0.000 1.309 1723 G CA -0.923 44.192 45.100 0.025 0.000 0.950 1723 G HN 0.941 nan 8.290 nan 0.000 0.587 1724 E N -0.115 120.107 120.200 0.037 0.000 2.415 1724 E HA 0.306 4.656 4.350 0.000 0.000 0.260 1724 E C -0.797 175.851 176.600 0.079 0.000 1.016 1724 E CA -0.221 56.209 56.400 0.049 0.000 0.924 1724 E CB 0.421 30.127 29.700 0.011 0.000 0.961 1724 E HN 0.563 nan 8.360 nan 0.000 0.459 1725 F N 6.097 126.019 119.950 -0.048 0.000 2.421 1725 F HA 0.424 4.951 4.527 0.000 0.000 0.337 1725 F C -0.064 175.677 175.800 -0.099 0.000 1.105 1725 F CA -0.710 57.256 58.000 -0.057 0.000 1.049 1725 F CB 0.753 39.731 39.000 -0.036 0.000 1.139 1725 F HN 0.496 nan 8.300 nan 0.000 0.479 1726 R N 4.801 124.791 120.500 -0.849 0.000 2.739 1726 R HA 0.467 4.807 4.340 0.000 0.000 0.271 1726 R C -2.141 173.536 176.300 -1.039 0.000 1.010 1726 R CA -1.179 54.488 56.100 -0.723 0.000 0.897 1726 R CB 1.804 31.772 30.300 -0.554 0.000 1.236 1726 R HN 0.718 nan 8.270 nan 0.000 0.466 1727 K N 1.907 121.935 120.400 -0.620 0.000 2.235 1727 K HA 0.274 4.594 4.320 0.000 0.000 0.266 1727 K C -0.575 175.804 176.600 -0.368 0.000 0.980 1727 K CA -0.460 55.592 56.287 -0.392 0.000 0.849 1727 K CB 0.833 33.284 32.500 -0.082 0.000 1.098 1727 K HN 0.594 nan 8.250 nan 0.000 0.445 1728 Y N 2.001 122.250 120.300 -0.084 0.000 2.503 1728 Y HA 0.107 4.658 4.550 0.000 0.000 0.278 1728 Y C 0.357 176.278 175.900 0.035 0.000 1.111 1728 Y CA -0.259 57.823 58.100 -0.031 0.000 1.270 1728 Y CB 0.155 38.588 38.460 -0.044 0.000 1.063 1728 Y HN 0.714 nan 8.280 nan 0.000 0.548 1729 N N -0.902 117.916 118.700 0.196 0.000 3.261 1729 N HA 0.227 4.967 4.740 0.000 0.000 0.248 1729 N C -1.674 173.918 175.510 0.137 0.000 1.498 1729 N CA -0.863 52.289 53.050 0.170 0.000 0.884 1729 N CB 0.816 39.430 38.487 0.212 0.000 1.428 1729 N HN -0.018 nan 8.380 nan 0.000 0.517 1730 N N -1.889 116.888 118.700 0.127 0.000 3.157 1730 N HA 0.295 5.035 4.740 0.000 0.000 0.291 1730 N C -1.364 174.203 175.510 0.096 0.000 1.515 1730 N CA -0.741 52.375 53.050 0.109 0.000 0.807 1730 N CB 0.157 38.704 38.487 0.101 0.000 1.672 1730 N HN 0.660 nan 8.380 nan 0.000 0.592 1731 N N -0.032 118.718 118.700 0.085 0.000 3.210 1731 N HA 0.052 4.792 4.740 0.000 0.000 0.314 1731 N C -0.513 175.042 175.510 0.075 0.000 1.291 1731 N CA 0.016 53.107 53.050 0.068 0.000 1.202 1731 N CB -0.760 37.768 38.487 0.068 0.000 1.475 1731 N HN 0.625 nan 8.380 nan 0.000 0.554 1732 N N -0.558 118.197 118.700 0.092 0.000 2.066 1732 N HA 0.022 4.763 4.740 0.000 0.000 0.223 1732 N C 0.575 176.151 175.510 0.111 0.000 1.403 1732 N CA 0.607 53.711 53.050 0.089 0.000 0.766 1732 N CB 0.310 38.842 38.487 0.074 0.000 1.207 1732 N HN 0.458 nan 8.380 nan 0.000 0.545 1733 G N 1.124 110.028 108.800 0.172 0.000 2.220 1733 G HA2 -0.251 3.709 3.960 0.000 0.000 0.269 1733 G HA3 -0.251 3.709 3.960 0.000 0.000 0.269 1733 G C -0.334 174.666 174.900 0.166 0.000 0.977 1733 G CA 0.638 45.869 45.100 0.219 0.000 0.634 1733 G HN 0.404 nan 8.290 nan 0.000 0.539 1734 D N 2.059 122.540 120.400 0.135 0.000 2.346 1734 D HA 0.453 5.093 4.640 0.000 0.000 0.260 1734 D C 0.774 177.158 176.300 0.141 0.000 1.252 1734 D CA 0.704 54.772 54.000 0.113 0.000 0.895 1734 D CB 0.564 41.417 40.800 0.088 0.000 1.097 1734 D HN 0.824 nan 8.370 nan 0.000 0.489 1735 E N 0.991 121.279 120.200 0.146 0.000 2.317 1735 E HA 0.504 4.854 4.350 0.000 0.000 0.270 1735 E C 0.087 176.762 176.600 0.124 0.000 0.885 1735 E CA -1.069 55.432 56.400 0.167 0.000 0.760 1735 E CB 1.448 31.292 29.700 0.240 0.000 1.227 1735 E HN 0.325 nan 8.360 nan 0.000 0.434 1736 I N -1.016 119.621 120.570 0.113 0.000 3.327 1736 I HA 0.239 4.409 4.170 0.000 0.000 0.280 1736 I C -0.100 176.061 176.117 0.072 0.000 1.207 1736 I CA -0.545 60.797 61.300 0.070 0.000 1.280 1736 I CB 0.249 38.277 38.000 0.047 0.000 1.417 1736 I HN 0.492 nan 8.210 nan 0.000 0.639 1737 I N 2.490 123.083 120.570 0.037 0.000 2.307 1737 I HA 0.342 4.512 4.170 0.000 0.000 0.289 1737 I C -2.182 173.953 176.117 0.030 0.000 1.021 1737 I CA -1.849 59.462 61.300 0.019 0.000 1.224 1737 I CB 0.509 38.501 38.000 -0.013 0.000 1.376 1737 I HN 0.368 nan 8.210 nan 0.000 0.470 1738 P HA -0.086 nan 4.420 nan 0.000 0.258 1738 P C 0.929 178.246 177.300 0.028 0.000 1.172 1738 P CA 0.466 63.597 63.100 0.052 0.000 0.762 1738 P CB 0.452 32.187 31.700 0.058 0.000 0.764 1739 T N -0.247 114.321 114.554 0.024 0.000 3.022 1739 T HA 0.084 4.434 4.350 0.000 0.000 0.250 1739 T C 0.528 175.237 174.700 0.015 0.000 1.060 1739 T CA 0.059 62.166 62.100 0.012 0.000 1.013 1739 T CB -0.278 68.591 68.868 0.003 0.000 0.982 1739 T HN 0.508 nan 8.240 nan 0.000 0.508 1740 N N -0.837 117.874 118.700 0.019 0.000 3.020 1740 N HA 0.201 4.941 4.740 0.000 0.000 0.248 1740 N C 0.387 175.911 175.510 0.023 0.000 1.480 1740 N CA -0.092 52.971 53.050 0.021 0.000 0.874 1740 N CB 0.887 39.381 38.487 0.011 0.000 1.433 1740 N HN -0.138 nan 8.380 nan 0.000 0.530 1741 T N 0.755 115.341 114.554 0.053 0.000 2.570 1741 T HA -0.154 4.197 4.350 0.000 0.000 0.266 1741 T C 1.709 176.406 174.700 -0.005 0.000 1.071 1741 T CA 1.689 63.843 62.100 0.089 0.000 1.172 1741 T CB -0.364 68.644 68.868 0.233 0.000 0.864 1741 T HN 0.467 nan 8.240 nan 0.000 0.421 1742 L N 1.450 122.535 121.223 -0.229 0.000 2.026 1742 L HA -0.288 4.052 4.340 0.000 0.000 0.231 1742 L C 2.355 179.060 176.870 -0.276 0.000 1.095 1742 L CA 2.293 56.796 54.840 -0.561 0.000 0.810 1742 L CB -1.164 40.447 42.059 -0.748 0.000 0.909 1742 L HN 0.476 nan 8.230 nan 0.000 0.444 1743 E N -0.638 119.491 120.200 -0.118 0.000 2.171 1743 E HA -0.252 4.098 4.350 0.000 0.000 0.197 1743 E C 1.978 178.577 176.600 -0.002 0.000 0.997 1743 E CA 1.432 57.835 56.400 0.004 0.000 0.810 1743 E CB -0.080 29.697 29.700 0.127 0.000 0.738 1743 E HN 0.627 nan 8.360 nan 0.000 0.467 1744 E N 0.450 120.658 120.200 0.013 0.000 2.047 1744 E HA -0.172 4.178 4.350 0.000 0.000 0.191 1744 E C 2.178 178.815 176.600 0.061 0.000 0.987 1744 E CA 0.843 57.281 56.400 0.063 0.000 0.799 1744 E CB -0.089 29.655 29.700 0.074 0.000 0.752 1744 E HN 0.284 nan 8.360 nan 0.000 0.449 1745 I N 0.912 121.491 120.570 0.016 0.000 2.286 1745 I HA -0.282 3.889 4.170 0.000 0.000 0.248 1745 I C 2.421 178.482 176.117 -0.092 0.000 1.115 1745 I CA 0.785 62.093 61.300 0.013 0.000 1.392 1745 I CB -0.116 37.903 38.000 0.031 0.000 1.065 1745 I HN 0.178 nan 8.210 nan 0.000 0.418 1746 M N -0.271 119.197 119.600 -0.220 0.000 2.175 1746 M HA -0.136 4.344 4.480 0.000 0.000 0.264 1746 M C 2.379 178.626 176.300 -0.088 0.000 1.063 1746 M CA 1.673 56.767 55.300 -0.343 0.000 1.119 1746 M CB -0.853 31.230 32.600 -0.860 0.000 1.377 1746 M HN 0.280 nan 8.290 nan 0.000 0.415 1747 L N -0.328 120.916 121.223 0.034 0.000 2.109 1747 L HA -0.109 4.231 4.340 0.000 0.000 0.207 1747 L C 2.773 179.794 176.870 0.252 0.000 1.086 1747 L CA 0.939 55.898 54.840 0.198 0.000 0.760 1747 L CB -0.841 41.377 42.059 0.264 0.000 0.910 1747 L HN 0.244 nan 8.230 nan 0.000 0.437 1748 A N 0.371 123.326 122.820 0.225 0.000 1.858 1748 A HA -0.292 4.028 4.320 0.000 0.000 0.216 1748 A C 2.157 179.852 177.584 0.186 0.000 1.190 1748 A CA 1.582 53.774 52.037 0.259 0.000 0.617 1748 A CB -0.975 18.162 19.000 0.228 0.000 0.827 1748 A HN 0.385 nan 8.150 nan 0.000 0.443 1749 F N 1.437 121.300 119.950 -0.145 0.000 2.063 1749 F HA -0.284 4.243 4.527 0.000 0.000 0.298 1749 F C 2.526 178.312 175.800 -0.024 0.000 1.105 1749 F CA 2.040 59.817 58.000 -0.371 0.000 1.215 1749 F CB -0.760 37.791 39.000 -0.747 0.000 0.972 1749 F HN 0.203 nan 8.300 nan 0.000 0.483 1750 S N -0.816 114.791 115.700 -0.154 0.000 2.359 1750 S HA -0.350 4.120 4.470 0.000 0.000 0.222 1750 S C 2.045 176.528 174.600 -0.195 0.000 1.038 1750 S CA 1.587 59.604 58.200 -0.305 0.000 1.051 1750 S CB -0.896 62.138 63.200 -0.277 0.000 0.944 1750 S HN 0.766 nan 8.310 nan 0.000 0.433 1751 H N -1.785 117.251 119.070 -0.055 0.000 2.319 1751 H HA -0.222 4.334 4.556 0.000 0.000 0.297 1751 H C 2.179 177.612 175.328 0.174 0.000 1.097 1751 H CA 1.816 57.932 56.048 0.114 0.000 1.285 1751 H CB -0.304 29.427 29.762 -0.052 0.000 1.368 1751 H HN 0.646 nan 8.280 nan 0.000 0.495 1752 W N 2.136 123.394 121.300 -0.071 0.000 2.392 1752 W HA -0.193 4.467 4.660 0.000 0.000 0.279 1752 W C 2.560 179.031 176.519 -0.079 0.000 1.225 1752 W CA 2.150 59.442 57.345 -0.087 0.000 1.233 1752 W CB -0.170 29.301 29.460 0.018 0.000 1.122 1752 W HN 0.288 nan 8.180 nan 0.000 0.561 1753 T N -2.651 111.974 114.554 0.117 0.000 2.857 1753 T HA -0.298 4.052 4.350 0.000 0.000 0.266 1753 T C 1.635 176.278 174.700 -0.095 0.000 1.048 1753 T CA 1.370 63.418 62.100 -0.087 0.000 1.139 1753 T CB -1.152 67.597 68.868 -0.199 0.000 0.874 1753 T HN 0.381 nan 8.240 nan 0.000 0.455 1754 Y N 2.264 122.493 120.300 -0.118 0.000 2.224 1754 Y HA -0.051 4.499 4.550 0.000 0.000 0.289 1754 Y C 2.483 178.335 175.900 -0.080 0.000 1.146 1754 Y CA 1.637 59.700 58.100 -0.061 0.000 1.182 1754 Y CB -0.134 38.356 38.460 0.051 0.000 0.983 1754 Y HN 0.153 nan 8.280 nan 0.000 0.524 1755 E N -0.877 119.327 120.200 0.008 0.000 2.046 1755 E HA -0.242 4.109 4.350 0.000 0.000 0.190 1755 E C 2.034 178.459 176.600 -0.292 0.000 0.982 1755 E CA 1.381 57.704 56.400 -0.128 0.000 0.800 1755 E CB -1.050 28.579 29.700 -0.118 0.000 0.756 1755 E HN 0.598 nan 8.360 nan 0.000 0.449 1756 Y N 2.143 122.044 120.300 -0.665 0.000 2.165 1756 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 1756 Y C 2.461 178.100 175.900 -0.435 0.000 1.155 1756 Y CA 2.229 59.891 58.100 -0.729 0.000 1.164 1756 Y CB -0.299 37.327 38.460 -1.390 0.000 0.978 1756 Y HN 0.089 nan 8.280 nan 0.000 0.513 1757 T N -2.042 112.348 114.554 -0.273 0.000 3.148 1757 T HA 0.058 4.408 4.350 0.000 0.000 0.253 1757 T C 0.972 175.490 174.700 -0.302 0.000 1.134 1757 T CA 0.343 62.293 62.100 -0.250 0.000 1.051 1757 T CB -0.400 68.378 68.868 -0.150 0.000 0.959 1757 T HN 0.413 nan 8.240 nan 0.000 0.525 1758 R N 0.011 120.301 120.500 -0.349 0.000 3.531 1758 R HA -0.186 4.155 4.340 0.000 0.000 0.280 1758 R C 1.165 177.195 176.300 -0.449 0.000 1.130 1758 R CA 0.496 56.392 56.100 -0.341 0.000 0.757 1758 R CB -1.837 28.310 30.300 -0.254 0.000 1.218 1758 R HN 0.998 nan 8.270 nan 0.000 0.454 1759 G N -0.839 107.489 108.800 -0.785 0.000 2.179 1759 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 1759 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 1759 G C 0.677 175.278 174.900 -0.497 0.000 0.977 1759 G CA 0.567 44.968 45.100 -1.166 0.000 0.641 1759 G HN 0.523 nan 8.290 nan 0.000 0.533 1760 E N -0.446 119.564 120.200 -0.317 0.000 2.046 1760 E HA 0.076 4.426 4.350 0.000 0.000 0.190 1760 E C 1.225 177.775 176.600 -0.084 0.000 0.982 1760 E CA 1.248 57.556 56.400 -0.153 0.000 0.800 1760 E CB -0.002 29.619 29.700 -0.133 0.000 0.756 1760 E HN 0.682 nan 8.360 nan 0.000 0.449 1761 L N -0.141 121.030 121.223 -0.087 0.000 2.327 1761 L HA 0.545 4.885 4.340 0.000 0.000 0.258 1761 L C -0.890 176.003 176.870 0.038 0.000 1.024 1761 L CA -1.095 53.737 54.840 -0.014 0.000 0.825 1761 L CB 1.664 43.712 42.059 -0.019 0.000 1.386 1761 L HN -0.144 nan 8.230 nan 0.000 0.417 1762 L N 1.230 122.468 121.223 0.025 0.000 2.470 1762 L HA 0.643 4.984 4.340 0.000 0.000 0.268 1762 L C -1.148 175.662 176.870 -0.101 0.000 0.964 1762 L CA -0.373 54.442 54.840 -0.041 0.000 0.839 1762 L CB 2.291 44.315 42.059 -0.059 0.000 1.276 1762 L HN 0.316 nan 8.230 nan 0.000 0.403 1763 V N 6.292 126.115 119.914 -0.152 0.000 2.350 1763 V HA 0.520 4.640 4.120 0.000 0.000 0.276 1763 V C 0.335 176.379 176.094 -0.084 0.000 1.028 1763 V CA -0.306 61.958 62.300 -0.061 0.000 0.860 1763 V CB 0.945 32.800 31.823 0.053 0.000 0.990 1763 V HN 0.678 nan 8.190 nan 0.000 0.453 1764 L N 2.317 123.522 121.223 -0.030 0.000 2.242 1764 L HA 0.679 5.019 4.340 0.000 0.000 0.261 1764 L C 0.345 177.271 176.870 0.093 0.000 1.052 1764 L CA -0.929 53.902 54.840 -0.016 0.000 0.972 1764 L CB 0.959 42.988 42.059 -0.050 0.000 1.562 1764 L HN 0.478 nan 8.230 nan 0.000 0.509 1765 D N 1.025 121.490 120.400 0.108 0.000 2.723 1765 D HA -0.158 4.483 4.640 0.000 0.000 0.236 1765 D C -0.612 175.802 176.300 0.189 0.000 1.138 1765 D CA 0.686 54.774 54.000 0.147 0.000 0.676 1765 D CB -0.900 39.989 40.800 0.148 0.000 1.069 1765 D HN 0.191 nan 8.370 nan 0.000 0.430 1766 L N 0.801 122.137 121.223 0.189 0.000 2.485 1766 L HA 0.108 4.448 4.340 0.000 0.000 0.279 1766 L C 1.120 178.133 176.870 0.238 0.000 1.124 1766 L CA 0.492 55.451 54.840 0.198 0.000 0.888 1766 L CB 0.094 42.237 42.059 0.140 0.000 1.217 1766 L HN 0.185 nan 8.230 nan 0.000 0.464 1767 Q N 3.110 122.998 119.800 0.145 0.000 2.511 1767 Q HA 0.897 5.237 4.340 0.000 0.000 0.289 1767 Q C -0.405 175.520 176.000 -0.124 0.000 1.021 1767 Q CA -0.650 55.126 55.803 -0.045 0.000 0.785 1767 Q CB 3.123 31.861 28.738 -0.001 0.000 1.472 1767 Q HN 0.557 nan 8.270 nan 0.000 0.411 1768 G N -0.305 108.162 108.800 -0.556 0.000 2.302 1768 G HA2 0.203 4.163 3.960 0.000 0.000 0.264 1768 G HA3 0.203 4.163 3.960 0.000 0.000 0.264 1768 G C -1.734 173.022 174.900 -0.239 0.000 1.335 1768 G CA -0.275 44.703 45.100 -0.203 0.000 0.982 1768 G HN 0.691 nan 8.290 nan 0.000 0.473 1769 V N 1.770 121.669 119.914 -0.026 0.000 2.378 1769 V HA 0.693 4.813 4.120 0.000 0.000 0.288 1769 V C 1.344 177.418 176.094 -0.033 0.000 1.016 1769 V CA 1.144 63.436 62.300 -0.013 0.000 0.840 1769 V CB 0.093 31.949 31.823 0.055 0.000 0.994 1769 V HN 2.708 nan 8.190 nan 0.000 0.431 1770 G N 5.242 114.026 108.800 -0.027 0.000 2.556 1770 G HA2 -0.283 3.677 3.960 0.000 0.000 0.283 1770 G HA3 -0.283 3.677 3.960 0.000 0.000 0.283 1770 G C 0.644 175.469 174.900 -0.126 0.000 1.177 1770 G CA 0.621 45.687 45.100 -0.058 0.000 0.978 1770 G HN 0.869 nan 8.290 nan 0.000 0.554 1771 E N 0.771 120.887 120.200 -0.140 0.000 2.478 1771 E HA 0.103 4.453 4.350 0.000 0.000 0.194 1771 E C 0.464 176.918 176.600 -0.244 0.000 1.045 1771 E CA 0.459 56.736 56.400 -0.206 0.000 0.868 1771 E CB -0.013 29.628 29.700 -0.098 0.000 0.885 1771 E HN 0.387 nan 8.360 nan 0.000 0.505 1772 N N 1.915 120.509 118.700 -0.176 0.000 2.482 1772 N HA 0.191 4.931 4.740 0.000 0.000 0.242 1772 N C -0.490 174.886 175.510 -0.223 0.000 1.100 1772 N CA -0.084 52.855 53.050 -0.185 0.000 0.946 1772 N CB 0.672 39.107 38.487 -0.087 0.000 1.227 1772 N HN 0.093 nan 8.380 nan 0.000 0.508 1773 L N 0.158 121.117 121.223 -0.440 0.000 2.744 1773 L HA 0.682 5.022 4.340 0.000 0.000 0.218 1773 L C 0.883 177.608 176.870 -0.242 0.000 1.190 1773 L CA -0.656 53.912 54.840 -0.454 0.000 0.869 1773 L CB 0.679 42.200 42.059 -0.896 0.000 1.652 1773 L HN 0.352 nan 8.230 nan 0.000 0.519 1774 T N -2.387 112.176 114.554 0.014 0.000 2.726 1774 T HA 0.109 4.459 4.350 0.000 0.000 0.314 1774 T C -1.695 173.243 174.700 0.396 0.000 1.836 1774 T CA -0.648 61.646 62.100 0.323 0.000 0.999 1774 T CB 0.772 69.780 68.868 0.234 0.000 1.800 1774 T HN 0.695 nan 8.240 nan 0.000 0.507 1775 D N 1.847 122.443 120.400 0.327 0.000 2.740 1775 D HA -0.092 4.548 4.640 0.000 0.000 0.231 1775 D C -2.186 174.265 176.300 0.251 0.000 1.194 1775 D CA 0.929 55.075 54.000 0.244 0.000 0.673 1775 D CB -0.209 40.720 40.800 0.214 0.000 0.995 1775 D HN 0.470 nan 8.370 nan 0.000 0.411 1776 P HA 0.249 nan 4.420 nan 0.000 0.279 1776 P C -0.468 176.897 177.300 0.107 0.000 1.282 1776 P CA -0.415 62.804 63.100 0.200 0.000 0.788 1776 P CB 1.027 32.775 31.700 0.080 0.000 1.139 1777 S N -0.569 115.186 115.700 0.091 0.000 2.707 1777 S HA 0.380 4.850 4.470 0.000 0.000 0.303 1777 S C -0.712 173.907 174.600 0.030 0.000 1.132 1777 S CA -0.520 57.719 58.200 0.065 0.000 1.046 1777 S CB 0.642 63.890 63.200 0.079 0.000 1.004 1777 S HN 0.151 nan 8.310 nan 0.000 0.483 1778 V N 5.679 125.600 119.914 0.012 0.000 2.347 1778 V HA 0.482 4.603 4.120 0.000 0.000 0.280 1778 V C -0.062 176.035 176.094 0.006 0.000 1.021 1778 V CA -0.687 61.611 62.300 -0.004 0.000 0.847 1778 V CB 0.989 32.800 31.823 -0.021 0.000 0.990 1778 V HN 0.736 nan 8.190 nan 0.000 0.444 1779 I N 3.704 124.276 120.570 0.003 0.000 2.396 1779 I HA 0.493 4.663 4.170 0.000 0.000 0.292 1779 I C 0.030 176.160 176.117 0.022 0.000 0.999 1779 I CA -0.571 60.739 61.300 0.017 0.000 1.310 1779 I CB 1.343 39.353 38.000 0.018 0.000 1.404 1779 I HN 0.560 nan 8.210 nan 0.000 0.496 1780 K N 4.178 124.593 120.400 0.025 0.000 2.307 1780 K HA 0.623 4.943 4.320 0.000 0.000 0.263 1780 K C -0.491 176.128 176.600 0.031 0.000 0.973 1780 K CA -0.430 55.869 56.287 0.020 0.000 0.846 1780 K CB 1.710 34.217 32.500 0.012 0.000 1.100 1780 K HN 0.807 nan 8.250 nan 0.000 0.438 1781 A N 3.491 126.331 122.820 0.033 0.000 2.401 1781 A HA 0.253 4.573 4.320 0.000 0.000 0.259 1781 A C -0.355 177.244 177.584 0.026 0.000 1.103 1781 A CA -0.203 51.861 52.037 0.044 0.000 0.789 1781 A CB 0.496 19.530 19.000 0.056 0.000 1.035 1781 A HN 0.754 nan 8.150 nan 0.000 0.491 1799 D N -0.346 120.080 120.400 0.043 0.000 2.338 1799 D HA 0.306 4.946 4.640 0.000 0.000 0.224 1799 D C 2.015 178.337 176.300 0.038 0.000 0.967 1799 D CA 1.136 55.158 54.000 0.035 0.000 0.896 1799 D CB -0.274 40.544 40.800 0.030 0.000 1.028 1799 D HN 0.607 nan 8.370 nan 0.000 0.493 1800 A N 0.860 123.706 122.820 0.043 0.000 1.968 1800 A HA 0.041 4.361 4.320 0.000 0.000 0.217 1800 A C 2.320 179.937 177.584 0.055 0.000 1.169 1800 A CA 0.481 52.547 52.037 0.048 0.000 0.638 1800 A CB -0.798 18.230 19.000 0.046 0.000 0.812 1800 A HN 0.184 nan 8.150 nan 0.000 0.446 1801 I N 0.032 120.632 120.570 0.051 0.000 2.454 1801 I HA -0.233 3.937 4.170 0.000 0.000 0.254 1801 I C 2.917 179.049 176.117 0.026 0.000 1.156 1801 I CA 1.810 63.139 61.300 0.048 0.000 1.433 1801 I CB -0.107 37.953 38.000 0.099 0.000 1.082 1801 I HN 0.396 nan 8.210 nan 0.000 0.432 1802 K N 0.465 120.882 120.400 0.028 0.000 1.985 1802 K HA -0.235 4.085 4.320 0.000 0.000 0.210 1802 K C 1.733 178.329 176.600 -0.007 0.000 1.047 1802 K CA 2.173 58.463 56.287 0.005 0.000 0.932 1802 K CB -1.719 30.788 32.500 0.012 0.000 0.716 1802 K HN 0.576 nan 8.250 nan 0.000 0.439 1803 N N -0.794 117.918 118.700 0.021 0.000 2.021 1803 N HA -0.168 4.572 4.740 0.000 0.000 0.198 1803 N C 1.785 177.301 175.510 0.011 0.000 1.041 1803 N CA 1.556 54.618 53.050 0.020 0.000 0.862 1803 N CB -0.313 38.205 38.487 0.052 0.000 1.048 1803 N HN 0.408 nan 8.380 nan 0.000 0.427 1804 F N 2.287 122.185 119.950 -0.086 0.000 2.192 1804 F HA -0.135 4.392 4.527 0.000 0.000 0.301 1804 F C 2.417 178.120 175.800 -0.162 0.000 1.079 1804 F CA 1.336 59.271 58.000 -0.110 0.000 1.303 1804 F CB -0.064 38.849 39.000 -0.144 0.000 1.024 1804 F HN -0.073 nan 8.300 nan 0.000 0.494 1805 R N -0.377 119.999 120.500 -0.207 0.000 2.092 1805 R HA -0.091 4.249 4.340 0.000 0.000 0.231 1805 R C 2.405 178.529 176.300 -0.294 0.000 1.119 1805 R CA 1.144 57.062 56.100 -0.304 0.000 0.970 1805 R CB -0.599 29.583 30.300 -0.197 0.000 0.864 1805 R HN 0.398 nan 8.270 nan 0.000 0.440 1806 A N 1.215 123.906 122.820 -0.214 0.000 1.874 1806 A HA -0.097 4.223 4.320 0.000 0.000 0.214 1806 A C 1.805 179.228 177.584 -0.269 0.000 1.189 1806 A CA 1.044 52.965 52.037 -0.193 0.000 0.615 1806 A CB -0.050 18.882 19.000 -0.113 0.000 0.830 1806 A HN 0.164 nan 8.150 nan 0.000 0.443 1807 K N -0.698 119.548 120.400 -0.256 0.000 2.186 1807 K HA -0.034 4.286 4.320 0.000 0.000 0.202 1807 K C 0.570 176.901 176.600 -0.449 0.000 1.052 1807 K CA 0.411 56.534 56.287 -0.274 0.000 0.965 1807 K CB -0.278 32.164 32.500 -0.097 0.000 0.746 1807 K HN 0.652 nan 8.250 nan 0.000 0.457 1808 H N 1.689 120.353 119.070 -0.677 0.000 3.046 1808 H HA -0.002 4.554 4.556 0.000 0.000 0.303 1808 H C -0.990 173.981 175.328 -0.594 0.000 1.002 1808 H CA 0.345 55.952 56.048 -0.734 0.000 1.460 1808 H CB 0.042 28.895 29.762 -1.516 0.000 1.493 1808 H HN 0.029 nan 8.280 nan 0.000 0.559 1809 H N 4.077 122.653 119.070 -0.825 0.000 2.504 1809 H HA 0.271 4.827 4.556 0.000 0.000 0.322 1809 H C -0.131 174.726 175.328 -0.785 0.000 1.055 1809 H CA -0.547 55.125 56.048 -0.626 0.000 1.231 1809 H CB 0.590 30.180 29.762 -0.287 0.000 1.417 1809 H HN 0.653 nan 8.280 nan 0.000 0.472 1810 C N 3.852 122.879 119.300 -0.455 0.000 2.662 1810 C HA 0.118 4.578 4.460 0.000 0.000 0.420 1810 C C 0.740 175.742 174.990 0.019 0.000 1.314 1810 C CA -0.431 58.525 59.018 -0.102 0.000 1.963 1810 C CB -1.262 26.540 27.740 0.105 0.000 2.686 1810 C HN 0.959 nan 8.230 nan 0.000 0.609 1811 N N 0.444 119.210 118.700 0.111 0.000 2.741 1811 N HA 0.363 5.103 4.740 0.000 0.000 0.310 1811 N C 0.737 176.309 175.510 0.103 0.000 1.295 1811 N CA -0.391 52.714 53.050 0.092 0.000 0.893 1811 N CB 0.340 38.890 38.487 0.105 0.000 1.247 1811 N HN 0.500 nan 8.380 nan 0.000 0.596 1812 S N -0.977 114.772 115.700 0.082 0.000 2.440 1812 S HA -0.161 4.309 4.470 0.000 0.000 0.238 1812 S C 1.257 175.914 174.600 0.096 0.000 1.010 1812 S CA 0.753 58.999 58.200 0.077 0.000 0.972 1812 S CB -0.813 62.423 63.200 0.060 0.000 0.774 1812 S HN 0.620 nan 8.310 nan 0.000 0.501 1813 C N 0.664 120.034 119.300 0.117 0.000 2.489 1813 C HA 0.027 4.487 4.460 0.000 0.000 0.279 1813 C C 2.938 178.024 174.990 0.161 0.000 1.266 1813 C CA 0.462 59.560 59.018 0.134 0.000 1.707 1813 C CB -1.641 26.186 27.740 0.145 0.000 2.059 1813 C HN 0.776 nan 8.230 nan 0.000 0.481 1814 C N 0.534 119.958 119.300 0.206 0.000 2.391 1814 C HA -0.190 4.270 4.460 0.000 0.000 0.276 1814 C C 2.765 177.854 174.990 0.165 0.000 1.217 1814 C CA 1.212 60.371 59.018 0.234 0.000 1.766 1814 C CB -1.544 26.423 27.740 0.378 0.000 2.046 1814 C HN 0.602 nan 8.230 nan 0.000 0.475 1815 R N 1.026 121.610 120.500 0.140 0.000 2.066 1815 R HA -0.069 4.271 4.340 0.000 0.000 0.232 1815 R C 2.652 179.006 176.300 0.090 0.000 1.131 1815 R CA 2.007 58.169 56.100 0.105 0.000 0.955 1815 R CB -0.446 29.905 30.300 0.085 0.000 0.851 1815 R HN 0.568 nan 8.270 nan 0.000 0.432 1816 K N 1.031 121.483 120.400 0.087 0.000 2.218 1816 K HA -0.092 4.228 4.320 0.000 0.000 0.205 1816 K C 1.743 178.389 176.600 0.076 0.000 1.046 1816 K CA 1.632 57.961 56.287 0.070 0.000 0.933 1816 K CB -0.789 31.749 32.500 0.063 0.000 0.728 1816 K HN 0.223 nan 8.250 nan 0.000 0.454 1817 L N -0.224 121.064 121.223 0.110 0.000 2.607 1817 L HA 0.099 4.439 4.340 0.000 0.000 0.228 1817 L C -0.211 176.741 176.870 0.136 0.000 1.123 1817 L CA -0.324 54.601 54.840 0.142 0.000 0.890 1817 L CB 0.149 42.344 42.059 0.227 0.000 1.103 1817 L HN 0.252 nan 8.230 nan 0.000 0.468 1818 K N 0.886 121.347 120.400 0.102 0.000 3.150 1818 K HA -0.163 4.158 4.320 0.000 0.000 0.267 1818 K C -0.436 176.209 176.600 0.074 0.000 1.028 1818 K CA 0.712 57.049 56.287 0.084 0.000 0.753 1818 K CB -2.235 30.309 32.500 0.073 0.000 1.288 1818 K HN 0.359 nan 8.250 nan 0.000 0.473 1819 L N 1.709 122.968 121.223 0.060 0.000 2.268 1819 L HA 0.206 4.546 4.340 0.000 0.000 0.289 1819 L C -1.598 175.337 176.870 0.107 0.000 1.064 1819 L CA -1.897 52.914 54.840 -0.047 0.000 0.824 1819 L CB 0.454 42.261 42.059 -0.419 0.000 1.202 1819 L HN -0.123 nan 8.230 nan 0.000 0.433 1820 P HA -0.158 nan 4.420 nan 0.000 0.268 1820 P C -0.290 177.174 177.300 0.274 0.000 1.189 1820 P CA 0.100 63.302 63.100 0.170 0.000 0.771 1820 P CB 0.461 32.240 31.700 0.132 0.000 0.822 1821 D N 2.218 122.717 120.400 0.165 0.000 2.346 1821 D HA -0.033 4.607 4.640 0.000 0.000 0.267 1821 D C 1.277 177.609 176.300 0.052 0.000 1.320 1821 D CA -0.143 53.921 54.000 0.107 0.000 0.951 1821 D CB 0.368 41.194 40.800 0.043 0.000 1.079 1821 D HN 0.156 nan 8.370 nan 0.000 0.509 1822 L N 4.169 125.382 121.223 -0.016 0.000 2.171 1822 L HA -0.227 4.113 4.340 0.000 0.000 0.216 1822 L C 1.352 178.164 176.870 -0.096 0.000 1.084 1822 L CA 1.725 56.503 54.840 -0.103 0.000 0.771 1822 L CB -0.307 41.533 42.059 -0.365 0.000 0.890 1822 L HN 0.308 nan 8.230 nan 0.000 0.437 1823 K N 0.744 121.082 120.400 -0.105 0.000 2.142 1823 K HA 0.234 4.554 4.320 0.000 0.000 0.250 1823 K C -0.073 176.501 176.600 -0.043 0.000 1.148 1823 K CA -0.116 56.118 56.287 -0.088 0.000 1.040 1823 K CB 0.135 32.570 32.500 -0.109 0.000 1.569 1823 K HN 0.352 nan 8.250 nan 0.000 0.361 1824 R N -0.490 119.994 120.500 -0.026 0.000 2.844 1824 R HA 0.302 4.642 4.340 0.000 0.000 0.264 1824 R C -1.125 175.160 176.300 -0.025 0.000 1.077 1824 R CA -1.092 55.001 56.100 -0.012 0.000 0.953 1824 R CB 0.332 30.637 30.300 0.008 0.000 1.272 1824 R HN 0.019 nan 8.270 nan 0.000 0.447 1825 N N -0.143 118.542 118.700 -0.024 0.000 2.455 1825 N HA 0.134 4.875 4.740 0.000 0.000 0.280 1825 N C -0.479 174.956 175.510 -0.124 0.000 1.055 1825 N CA -0.370 52.648 53.050 -0.053 0.000 0.961 1825 N CB 1.161 39.650 38.487 0.003 0.000 1.121 1825 N HN 0.574 nan 8.380 nan 0.000 0.476 1826 D N 2.169 122.378 120.400 -0.319 0.000 2.363 1826 D HA -0.076 4.564 4.640 0.000 0.000 0.220 1826 D C -0.058 175.930 176.300 -0.519 0.000 0.994 1826 D CA 1.021 54.731 54.000 -0.483 0.000 0.890 1826 D CB 0.111 40.492 40.800 -0.698 0.000 0.906 1826 D HN 0.623 nan 8.370 nan 0.000 0.530 1827 Y N -0.238 120.071 120.300 0.014 0.000 2.706 1827 Y HA 0.330 4.880 4.550 0.000 0.000 0.255 1827 Y C 0.577 176.481 175.900 0.006 0.000 1.163 1827 Y CA -0.420 57.684 58.100 0.007 0.000 1.174 1827 Y CB 0.535 38.998 38.460 0.005 0.000 1.200 1827 Y HN -0.307 nan 8.280 nan 0.000 0.544 1828 T N 0.000 114.612 114.554 0.097 0.000 3.816 1828 T HA 0.000 4.350 4.350 0.000 0.000 0.228 1828 T CA 0.000 62.139 62.100 0.066 0.000 1.349 1828 T CB 0.000 68.904 68.868 0.060 0.000 0.612 1828 T HN 0.000 nan 8.240 nan 0.000 0.658