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_B DATA FIRST_RESID 1551 DATA SEQUENCE YYYSAVERNN LMRLSQSIPF VPVPPRGEPV TVYRLEESSP SILNNSMSSW DATA SEQUENCE SQLGLCAKIE FLSKEEMGXX XRRAVKVLCT WSEHDILKSG HLYIIKSFLP DATA SEQUENCE EVINTWXXXX KEDTVLHLCL REIQQQRAAQ KLTFAFNQMK PKSIPYSPRF DATA SEQUENCE LEVFLLYCHS AGQWFAVEEC MTGEFRKYNN NNGDEIIPTN TLEEIMLAFS DATA SEQUENCE HWTYEYTRGE LLVLDLQGVG ENLTDPSVIK AEXXXXXXXX XXXXNLGEDA 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 0.000 175.802 175.900 -0.163 0.000 1.272 1551 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 1551 Y CB 0.000 38.437 38.460 -0.038 0.000 1.050 1552 Y N 2.057 122.323 120.300 -0.057 0.000 2.818 1552 Y HA 0.483 5.033 4.550 0.000 0.000 0.322 1552 Y C -0.529 175.449 175.900 0.129 0.000 1.323 1552 Y CA -2.037 56.019 58.100 -0.073 0.000 1.090 1552 Y CB 1.128 39.596 38.460 0.012 0.000 1.328 1552 Y HN 0.689 nan 8.280 nan 0.000 0.482 1553 Y N 0.265 120.645 120.300 0.134 0.000 2.335 1553 Y HA 0.528 5.078 4.550 0.000 0.000 0.331 1553 Y C 0.513 176.451 175.900 0.064 0.000 1.094 1553 Y CA -1.034 57.110 58.100 0.073 0.000 1.253 1553 Y CB 0.697 39.182 38.460 0.042 0.000 1.203 1553 Y HN 0.578 nan 8.280 nan 0.000 0.508 1554 S N 2.473 118.248 115.700 0.126 0.000 2.580 1554 S HA 0.117 4.587 4.470 0.000 0.000 0.261 1554 S C 1.253 175.778 174.600 -0.125 0.000 1.366 1554 S CA -0.270 57.938 58.200 0.012 0.000 0.996 1554 S CB 1.140 64.356 63.200 0.025 0.000 0.902 1554 S HN 0.997 nan 8.310 nan 0.000 0.566 1555 A N 0.962 123.715 122.820 -0.112 0.000 1.933 1555 A HA 0.032 4.352 4.320 0.000 0.000 0.218 1555 A C 2.191 179.694 177.584 -0.135 0.000 1.175 1555 A CA 1.504 53.450 52.037 -0.152 0.000 0.628 1555 A CB -1.340 17.604 19.000 -0.093 0.000 0.814 1555 A HN 0.834 nan 8.150 nan 0.000 0.444 1556 V N 0.002 119.869 119.914 -0.079 0.000 2.255 1556 V HA -0.308 3.812 4.120 0.000 0.000 0.247 1556 V C 2.383 178.442 176.094 -0.058 0.000 1.051 1556 V CA 2.368 64.637 62.300 -0.051 0.000 1.018 1556 V CB -1.030 30.781 31.823 -0.020 0.000 0.641 1556 V HN 0.622 nan 8.190 nan 0.000 0.445 1557 E N 0.200 120.369 120.200 -0.053 0.000 2.005 1557 E HA -0.292 4.058 4.350 0.000 0.000 0.198 1557 E C 2.385 178.928 176.600 -0.095 0.000 1.010 1557 E CA 1.716 58.106 56.400 -0.016 0.000 0.825 1557 E CB -0.313 29.434 29.700 0.078 0.000 0.769 1557 E HN 0.524 nan 8.360 nan 0.000 0.456 1558 R N 1.209 121.474 120.500 -0.392 0.000 2.153 1558 R HA -0.265 4.075 4.340 0.000 0.000 0.252 1558 R C 1.789 177.949 176.300 -0.233 0.000 1.158 1558 R CA 2.318 58.025 56.100 -0.656 0.000 0.975 1558 R CB -0.341 29.285 30.300 -1.123 0.000 0.871 1558 R HN 0.078 nan 8.270 nan 0.000 0.450 1559 N N -0.097 118.500 118.700 -0.172 0.000 2.080 1559 N HA -0.093 4.647 4.740 0.000 0.000 0.189 1559 N C 1.380 176.865 175.510 -0.042 0.000 1.036 1559 N CA 1.540 54.537 53.050 -0.089 0.000 0.846 1559 N CB -0.134 38.308 38.487 -0.075 0.000 1.015 1559 N HN 0.287 nan 8.380 nan 0.000 0.423 1560 N N 0.258 118.941 118.700 -0.029 0.000 2.223 1560 N HA -0.083 4.657 4.740 0.000 0.000 0.185 1560 N C 1.537 177.054 175.510 0.011 0.000 1.016 1560 N CA 0.671 53.719 53.050 -0.004 0.000 0.863 1560 N CB -0.105 38.384 38.487 0.004 0.000 0.983 1560 N HN 0.290 nan 8.380 nan 0.000 0.429 1561 L N -0.297 120.941 121.223 0.025 0.000 2.095 1561 L HA -0.044 4.296 4.340 0.000 0.000 0.204 1561 L C 2.161 179.055 176.870 0.041 0.000 1.080 1561 L CA 0.614 55.486 54.840 0.052 0.000 0.759 1561 L CB -0.175 41.953 42.059 0.116 0.000 0.914 1561 L HN 0.050 nan 8.230 nan 0.000 0.439 1562 M N -0.589 119.027 119.600 0.028 0.000 2.213 1562 M HA -0.182 4.298 4.480 0.000 0.000 0.263 1562 M C 2.254 178.561 176.300 0.012 0.000 1.062 1562 M CA 1.513 56.825 55.300 0.021 0.000 1.105 1562 M CB -0.485 32.117 32.600 0.003 0.000 1.385 1562 M HN 0.016 nan 8.290 nan 0.000 0.417 1563 R N -0.303 120.200 120.500 0.006 0.000 2.080 1563 R HA -0.174 4.166 4.340 0.000 0.000 0.236 1563 R C 2.022 178.327 176.300 0.008 0.000 1.137 1563 R CA 1.760 57.863 56.100 0.005 0.000 0.943 1563 R CB -0.565 29.737 30.300 0.003 0.000 0.846 1563 R HN 0.339 nan 8.270 nan 0.000 0.431 1564 L N 0.684 121.913 121.223 0.010 0.000 2.129 1564 L HA -0.217 4.123 4.340 0.000 0.000 0.212 1564 L C 2.616 179.490 176.870 0.006 0.000 1.087 1564 L CA 1.676 56.520 54.840 0.007 0.000 0.757 1564 L CB -0.489 41.575 42.059 0.009 0.000 0.896 1564 L HN 0.380 nan 8.230 nan 0.000 0.434 1565 S N -1.163 114.544 115.700 0.011 0.000 2.442 1565 S HA -0.145 4.325 4.470 0.000 0.000 0.236 1565 S C 0.855 175.459 174.600 0.008 0.000 1.007 1565 S CA 0.535 58.741 58.200 0.011 0.000 0.965 1565 S CB -0.161 63.049 63.200 0.016 0.000 0.773 1565 S HN 0.489 nan 8.310 nan 0.000 0.504 1566 Q N 1.710 121.514 119.800 0.008 0.000 2.301 1566 Q HA 0.522 4.862 4.340 0.000 0.000 0.267 1566 Q C -0.441 175.565 176.000 0.009 0.000 1.035 1566 Q CA -0.535 55.273 55.803 0.008 0.000 0.856 1566 Q CB 1.806 30.549 28.738 0.008 0.000 1.337 1566 Q HN 0.424 nan 8.270 nan 0.000 0.450 1567 S N 1.117 116.823 115.700 0.011 0.000 2.546 1567 S HA 0.142 4.612 4.470 0.000 0.000 0.290 1567 S C -0.048 174.566 174.600 0.023 0.000 1.262 1567 S CA -0.354 57.855 58.200 0.016 0.000 1.083 1567 S CB -0.000 63.212 63.200 0.021 0.000 0.859 1567 S HN 0.373 nan 8.310 nan 0.000 0.495 1568 I N 4.353 124.939 120.570 0.026 0.000 2.566 1568 I HA 0.450 4.620 4.170 0.000 0.000 0.303 1568 I C -1.531 174.626 176.117 0.067 0.000 0.983 1568 I CA -2.517 58.805 61.300 0.036 0.000 1.235 1568 I CB 0.256 38.273 38.000 0.029 0.000 1.386 1568 I HN 0.618 nan 8.210 nan 0.000 0.494 1569 P HA 0.115 nan 4.420 nan 0.000 0.268 1569 P C -1.141 176.273 177.300 0.190 0.000 1.205 1569 P CA 0.007 63.165 63.100 0.097 0.000 0.771 1569 P CB 0.396 32.130 31.700 0.057 0.000 0.858 1570 F N 3.512 123.460 119.950 -0.002 0.000 2.771 1570 F HA 0.278 4.805 4.527 0.000 0.000 0.365 1570 F C -0.949 174.850 175.800 -0.002 0.000 1.169 1570 F CA -1.242 56.756 58.000 -0.003 0.000 1.093 1570 F CB 0.950 39.947 39.000 -0.004 0.000 1.363 1570 F HN 0.067 nan 8.300 nan 0.000 0.496 1571 V N 4.943 124.614 119.914 -0.405 0.000 2.250 1571 V HA 0.476 4.596 4.120 0.000 0.000 0.268 1571 V C -2.240 173.568 176.094 -0.476 0.000 1.043 1571 V CA -1.457 60.593 62.300 -0.416 0.000 0.814 1571 V CB 0.252 31.970 31.823 -0.174 0.000 1.072 1571 V HN 0.586 nan 8.190 nan 0.000 0.451 1572 P HA 0.274 nan 4.420 nan 0.000 0.276 1572 P C 0.070 177.254 177.300 -0.193 0.000 1.253 1572 P CA 0.046 62.894 63.100 -0.419 0.000 0.766 1572 P CB 1.500 32.939 31.700 -0.435 0.000 0.845 1573 V N 6.352 126.204 119.914 -0.103 0.000 2.901 1573 V HA 0.031 4.152 4.120 0.000 0.000 0.307 1573 V C -1.466 174.604 176.094 -0.040 0.000 1.084 1573 V CA -0.599 61.668 62.300 -0.056 0.000 1.184 1573 V CB -0.546 31.265 31.823 -0.021 0.000 0.941 1573 V HN 0.651 nan 8.190 nan 0.000 0.493 1574 P HA 0.297 nan 4.420 nan 0.000 0.276 1574 P C -2.534 174.774 177.300 0.014 0.000 1.252 1574 P CA -1.750 61.343 63.100 -0.012 0.000 0.802 1574 P CB -0.443 31.249 31.700 -0.014 0.000 1.035 1575 P HA -0.044 nan 4.420 nan 0.000 0.237 1575 P C -0.039 177.295 177.300 0.056 0.000 1.149 1575 P CA 0.467 63.597 63.100 0.051 0.000 1.254 1575 P CB -0.074 31.656 31.700 0.050 0.000 1.382 1576 R N 2.485 123.024 120.500 0.064 0.000 3.247 1576 R HA 0.408 4.748 4.340 0.000 0.000 0.212 1576 R C 0.707 177.047 176.300 0.068 0.000 1.604 1576 R CA 0.385 56.520 56.100 0.059 0.000 1.279 1576 R CB -0.578 29.756 30.300 0.056 0.000 1.277 1576 R HN 0.726 nan 8.270 nan 0.000 0.669 1577 G N 0.930 109.770 108.800 0.067 0.000 2.357 1577 G HA2 -0.079 3.881 3.960 0.000 0.000 0.289 1577 G HA3 -0.079 3.881 3.960 0.000 0.000 0.289 1577 G C -1.674 173.279 174.900 0.088 0.000 1.302 1577 G CA -0.844 44.294 45.100 0.064 0.000 0.936 1577 G HN 0.285 nan 8.290 nan 0.000 0.513 1578 E N 0.908 121.160 120.200 0.086 0.000 2.234 1578 E HA 0.496 4.846 4.350 0.000 0.000 0.266 1578 E C -2.532 174.098 176.600 0.050 0.000 0.877 1578 E CA -1.714 54.763 56.400 0.129 0.000 0.758 1578 E CB 3.134 33.037 29.700 0.338 0.000 1.170 1578 E HN 0.307 nan 8.360 nan 0.000 0.415 1579 P HA 0.164 nan 4.420 nan 0.000 0.276 1579 P C -0.628 176.757 177.300 0.142 0.000 1.235 1579 P CA -0.189 62.956 63.100 0.075 0.000 0.772 1579 P CB 1.271 33.026 31.700 0.091 0.000 0.871 1580 V N 2.364 122.299 119.914 0.035 0.000 3.120 1580 V HA 0.464 4.584 4.120 0.000 0.000 0.303 1580 V C -0.572 175.500 176.094 -0.036 0.000 1.238 1580 V CA -0.423 61.864 62.300 -0.021 0.000 1.008 1580 V CB 2.741 34.480 31.823 -0.140 0.000 1.064 1580 V HN 0.657 nan 8.190 nan 0.000 0.434 1581 T N 3.023 117.535 114.554 -0.070 0.000 2.856 1581 T HA 0.724 5.074 4.350 0.000 0.000 0.283 1581 T C -1.459 173.112 174.700 -0.215 0.000 1.008 1581 T CA -0.247 61.790 62.100 -0.105 0.000 0.997 1581 T CB 1.398 70.269 68.868 0.005 0.000 0.992 1581 T HN 1.041 nan 8.240 nan 0.000 0.454 1582 V N 6.343 126.060 119.914 -0.329 0.000 2.638 1582 V HA 0.744 4.864 4.120 0.000 0.000 0.306 1582 V C -2.044 173.829 176.094 -0.369 0.000 1.052 1582 V CA -0.678 61.476 62.300 -0.244 0.000 0.885 1582 V CB 1.384 33.087 31.823 -0.200 0.000 0.999 1582 V HN 0.938 nan 8.190 nan 0.000 0.424 1583 Y N 5.247 125.652 120.300 0.175 0.000 2.446 1583 Y HA 0.748 5.298 4.550 0.000 0.000 0.338 1583 Y C 0.342 176.470 175.900 0.380 0.000 1.055 1583 Y CA -0.643 57.579 58.100 0.204 0.000 1.101 1583 Y CB 1.633 40.146 38.460 0.089 0.000 1.221 1583 Y HN 0.745 nan 8.280 nan 0.000 0.460 1584 R N 1.982 122.835 120.500 0.588 0.000 2.854 1584 R HA 0.616 4.956 4.340 0.000 0.000 0.271 1584 R C -1.953 174.678 176.300 0.551 0.000 0.996 1584 R CA -1.063 55.408 56.100 0.619 0.000 0.961 1584 R CB 1.543 32.128 30.300 0.474 0.000 1.182 1584 R HN 0.759 nan 8.270 nan 0.000 0.479 1585 L N 2.770 124.072 121.223 0.132 0.000 2.261 1585 L HA 0.323 4.663 4.340 0.000 0.000 0.289 1585 L C -0.683 176.102 176.870 -0.141 0.000 1.059 1585 L CA 0.241 54.838 54.840 -0.406 0.000 0.816 1585 L CB 0.969 42.518 42.059 -0.849 0.000 1.191 1585 L HN 0.624 nan 8.230 nan 0.000 0.431 1586 E N 2.688 122.849 120.200 -0.065 0.000 2.313 1586 E HA 0.366 4.716 4.350 0.000 0.000 0.272 1586 E C -0.850 175.704 176.600 -0.077 0.000 1.038 1586 E CA -0.394 55.993 56.400 -0.022 0.000 0.863 1586 E CB 1.066 30.788 29.700 0.037 0.000 1.060 1586 E HN 0.434 nan 8.360 nan 0.000 0.402 1587 E N 0.375 120.538 120.200 -0.061 0.000 2.183 1587 E HA 0.229 4.579 4.350 0.000 0.000 0.271 1587 E C -0.135 176.433 176.600 -0.054 0.000 0.919 1587 E CA -0.184 56.169 56.400 -0.078 0.000 0.781 1587 E CB 1.362 31.004 29.700 -0.097 0.000 1.140 1587 E HN 0.447 nan 8.360 nan 0.000 0.402 1588 S N 1.516 117.185 115.700 -0.052 0.000 2.426 1588 S HA -0.162 4.308 4.470 0.000 0.000 0.220 1588 S C 0.636 175.213 174.600 -0.037 0.000 1.040 1588 S CA 1.471 59.649 58.200 -0.035 0.000 1.094 1588 S CB -0.408 62.773 63.200 -0.032 0.000 1.072 1588 S HN 0.609 nan 8.310 nan 0.000 0.415 1589 S N 1.237 116.907 115.700 -0.050 0.000 2.577 1589 S HA 0.501 4.971 4.470 0.000 0.000 0.294 1589 S C -2.667 171.876 174.600 -0.095 0.000 1.161 1589 S CA -1.425 56.743 58.200 -0.053 0.000 1.143 1589 S CB 1.692 64.870 63.200 -0.037 0.000 0.991 1589 S HN 0.022 nan 8.310 nan 0.000 0.475 1590 P HA -0.055 nan 4.420 nan 0.000 0.223 1590 P C 1.435 178.620 177.300 -0.192 0.000 1.151 1590 P CA 0.777 63.788 63.100 -0.148 0.000 0.787 1590 P CB -0.087 31.562 31.700 -0.086 0.000 0.788 1591 S N 0.107 115.743 115.700 -0.107 0.000 2.402 1591 S HA -0.140 4.331 4.470 0.000 0.000 0.233 1591 S C 1.018 175.561 174.600 -0.094 0.000 1.030 1591 S CA 1.187 59.354 58.200 -0.054 0.000 1.003 1591 S CB -1.075 62.121 63.200 -0.006 0.000 0.813 1591 S HN 0.219 nan 8.310 nan 0.000 0.477 1592 I N 0.790 121.251 120.570 -0.181 0.000 2.750 1592 I HA 0.289 4.459 4.170 0.000 0.000 0.279 1592 I C 0.664 176.532 176.117 -0.416 0.000 1.206 1592 I CA -0.479 60.695 61.300 -0.210 0.000 1.101 1592 I CB 0.783 38.797 38.000 0.023 0.000 1.431 1592 I HN -0.093 nan 8.210 nan 0.000 0.551 1593 L N 4.109 124.741 121.223 -0.985 0.000 1.978 1593 L HA -0.265 4.075 4.340 0.000 0.000 0.218 1593 L C 2.573 179.291 176.870 -0.253 0.000 1.075 1593 L CA 2.339 56.787 54.840 -0.652 0.000 0.767 1593 L CB -1.008 40.536 42.059 -0.858 0.000 0.890 1593 L HN 0.874 nan 8.230 nan 0.000 0.434 1594 N N 0.257 118.920 118.700 -0.062 0.000 2.137 1594 N HA -0.231 4.509 4.740 0.000 0.000 0.190 1594 N C 0.389 175.953 175.510 0.092 0.000 1.017 1594 N CA 1.182 54.319 53.050 0.146 0.000 0.859 1594 N CB -1.231 37.459 38.487 0.338 0.000 1.002 1594 N HN 0.476 nan 8.380 nan 0.000 0.428 1595 N N -0.286 118.450 118.700 0.059 0.000 2.817 1595 N HA 0.350 5.090 4.740 0.000 0.000 0.234 1595 N C -1.212 174.290 175.510 -0.013 0.000 1.066 1595 N CA -0.367 52.707 53.050 0.041 0.000 0.926 1595 N CB 1.164 39.690 38.487 0.064 0.000 1.176 1595 N HN 0.256 nan 8.380 nan 0.000 0.506 1596 S N 1.583 117.268 115.700 -0.025 0.000 2.608 1596 S HA 0.292 4.762 4.470 0.000 0.000 0.285 1596 S C -1.727 172.844 174.600 -0.047 0.000 1.108 1596 S CA -0.862 57.309 58.200 -0.048 0.000 0.858 1596 S CB 0.768 63.916 63.200 -0.088 0.000 1.077 1596 S HN 0.380 nan 8.310 nan 0.000 0.450 1597 M N 3.171 122.743 119.600 -0.047 0.000 2.264 1597 M HA 0.509 4.989 4.480 0.000 0.000 0.352 1597 M C -0.838 175.416 176.300 -0.076 0.000 1.173 1597 M CA -0.280 54.989 55.300 -0.051 0.000 1.075 1597 M CB 1.356 33.934 32.600 -0.036 0.000 1.621 1597 M HN 0.684 nan 8.290 nan 0.000 0.457 1598 S N 3.086 118.725 115.700 -0.102 0.000 2.410 1598 S HA 0.421 4.891 4.470 0.000 0.000 0.304 1598 S C -0.688 173.810 174.600 -0.170 0.000 1.095 1598 S CA -0.754 57.349 58.200 -0.161 0.000 1.089 1598 S CB 0.510 63.581 63.200 -0.215 0.000 0.968 1598 S HN 0.694 nan 8.310 nan 0.000 0.480 1599 S N 2.457 118.072 115.700 -0.142 0.000 2.500 1599 S HA 0.558 5.028 4.470 0.000 0.000 0.301 1599 S C -0.605 173.966 174.600 -0.048 0.000 1.092 1599 S CA -1.016 57.139 58.200 -0.074 0.000 1.030 1599 S CB 0.582 63.777 63.200 -0.007 0.000 1.031 1599 S HN 0.725 nan 8.310 nan 0.000 0.483 1600 W N 1.535 122.829 121.300 -0.009 0.000 2.034 1600 W HA 0.424 5.084 4.660 0.000 0.000 0.357 1600 W C 1.158 177.694 176.519 0.028 0.000 1.326 1600 W CA -0.004 57.340 57.345 -0.001 0.000 1.318 1600 W CB 0.699 30.128 29.460 -0.052 0.000 1.193 1600 W HN 0.664 nan 8.180 nan 0.000 0.620 1601 S N 0.309 116.311 115.700 0.503 0.000 2.578 1601 S HA 0.143 4.613 4.470 0.000 0.000 0.283 1601 S C 0.374 175.130 174.600 0.259 0.000 1.195 1601 S CA -0.425 57.972 58.200 0.329 0.000 1.050 1601 S CB 1.661 65.079 63.200 0.362 0.000 1.012 1601 S HN 0.570 nan 8.310 nan 0.000 0.511 1602 Q N 1.847 121.765 119.800 0.197 0.000 2.324 1602 Q HA 0.366 4.706 4.340 0.000 0.000 0.207 1602 Q C -0.465 175.673 176.000 0.229 0.000 0.928 1602 Q CA 0.353 56.237 55.803 0.137 0.000 0.890 1602 Q CB 0.253 29.042 28.738 0.085 0.000 1.001 1602 Q HN 0.584 nan 8.270 nan 0.000 0.517 1603 L N 1.240 122.602 121.223 0.231 0.000 2.259 1603 L HA 0.392 4.732 4.340 0.000 0.000 0.288 1603 L C 0.076 177.050 176.870 0.173 0.000 1.051 1603 L CA -0.377 54.589 54.840 0.209 0.000 0.824 1603 L CB 1.191 43.329 42.059 0.132 0.000 1.206 1603 L HN 0.003 nan 8.230 nan 0.000 0.429 1604 G N 5.174 114.040 108.800 0.109 0.000 2.432 1604 G HA2 0.389 4.350 3.960 0.000 0.000 0.257 1604 G HA3 0.389 4.350 3.960 0.000 0.000 0.257 1604 G C -0.345 174.426 174.900 -0.214 0.000 1.238 1604 G CA -0.590 44.238 45.100 -0.453 0.000 0.838 1604 G HN 0.436 nan 8.290 nan 0.000 0.547 1605 L N 1.248 122.335 121.223 -0.226 0.000 2.312 1605 L HA 0.233 4.574 4.340 0.000 0.000 0.281 1605 L C 0.226 177.036 176.870 -0.101 0.000 1.070 1605 L CA -0.782 53.995 54.840 -0.105 0.000 0.805 1605 L CB 1.269 43.283 42.059 -0.076 0.000 1.174 1605 L HN 0.390 nan 8.230 nan 0.000 0.434 1606 C N 3.044 122.349 119.300 0.008 0.000 2.536 1606 C HA 0.745 5.205 4.460 0.000 0.000 0.396 1606 C C 0.768 175.773 174.990 0.026 0.000 1.279 1606 C CA -0.291 58.779 59.018 0.085 0.000 2.148 1606 C CB 0.261 28.146 27.740 0.241 0.000 2.584 1606 C HN 0.947 nan 8.230 nan 0.000 0.579 1607 A N 2.659 125.258 122.820 -0.368 0.000 2.588 1607 A HA 0.888 5.208 4.320 0.000 0.000 0.290 1607 A C -1.347 175.468 177.584 -1.281 0.000 1.136 1607 A CA -0.676 50.747 52.037 -1.024 0.000 0.681 1607 A CB 1.363 20.022 19.000 -0.568 0.000 1.282 1607 A HN 0.733 nan 8.150 nan 0.000 0.421 1608 K N 0.201 119.652 120.400 -1.581 0.000 2.482 1608 K HA 0.716 5.036 4.320 0.000 0.000 0.251 1608 K C -1.641 174.601 176.600 -0.595 0.000 0.936 1608 K CA -0.308 55.386 56.287 -0.989 0.000 0.791 1608 K CB 1.282 33.127 32.500 -1.091 0.000 1.213 1608 K HN 0.824 nan 8.250 nan 0.000 0.428 1609 I N -0.494 119.855 120.570 -0.369 0.000 2.499 1609 I HA 0.470 4.640 4.170 0.000 0.000 0.288 1609 I C -0.609 175.350 176.117 -0.263 0.000 1.048 1609 I CA -0.752 60.355 61.300 -0.322 0.000 1.062 1609 I CB 2.185 39.951 38.000 -0.390 0.000 1.238 1609 I HN 0.432 nan 8.210 nan 0.000 0.426 1610 E N 4.632 124.722 120.200 -0.184 0.000 2.257 1610 E HA 0.230 4.581 4.350 0.000 0.000 0.278 1610 E C -1.166 175.343 176.600 -0.150 0.000 1.049 1610 E CA -0.410 55.940 56.400 -0.084 0.000 0.876 1610 E CB 0.767 30.448 29.700 -0.032 0.000 1.035 1610 E HN 0.490 nan 8.360 nan 0.000 0.419 1611 F N 5.001 124.930 119.950 -0.035 0.000 2.600 1611 F HA -0.019 4.508 4.527 0.000 0.000 0.345 1611 F C 1.121 176.902 175.800 -0.032 0.000 1.271 1611 F CA -0.187 57.789 58.000 -0.039 0.000 1.138 1611 F CB -0.054 38.919 39.000 -0.045 0.000 1.449 1611 F HN 0.552 nan 8.300 nan 0.000 0.645 1612 L N 2.455 123.704 121.223 0.044 0.000 1.908 1612 L HA -0.127 4.214 4.340 0.000 0.000 0.227 1612 L C 1.354 178.254 176.870 0.050 0.000 1.087 1612 L CA 1.593 56.452 54.840 0.032 0.000 0.797 1612 L CB -0.902 41.151 42.059 -0.010 0.000 0.893 1612 L HN 0.417 nan 8.230 nan 0.000 0.432 1613 S N -0.817 114.904 115.700 0.035 0.000 2.645 1613 S HA 0.245 4.715 4.470 0.000 0.000 0.266 1613 S C 0.549 175.171 174.600 0.038 0.000 1.258 1613 S CA -0.620 57.595 58.200 0.025 0.000 0.990 1613 S CB 0.805 64.007 63.200 0.002 0.000 0.967 1613 S HN 0.364 nan 8.310 nan 0.000 0.556 1614 K N 0.197 120.605 120.400 0.014 0.000 2.373 1614 K HA 0.296 4.616 4.320 0.000 0.000 0.202 1614 K C -0.295 176.300 176.600 -0.009 0.000 1.025 1614 K CA 0.111 56.399 56.287 0.002 0.000 1.115 1614 K CB 0.140 32.636 32.500 -0.007 0.000 0.858 1614 K HN 0.689 nan 8.250 nan 0.000 0.525 1615 E N 1.488 121.683 120.200 -0.009 0.000 2.229 1615 E HA 0.104 4.454 4.350 0.000 0.000 0.283 1615 E C -0.730 175.854 176.600 -0.027 0.000 1.030 1615 E CA -0.034 56.355 56.400 -0.019 0.000 0.836 1615 E CB 0.813 30.500 29.700 -0.023 0.000 1.068 1615 E HN 0.045 nan 8.360 nan 0.000 0.401 1616 E N 4.272 124.452 120.200 -0.032 0.000 2.546 1616 E HA 0.133 4.483 4.350 0.000 0.000 0.227 1616 E C -0.282 176.292 176.600 -0.042 0.000 1.009 1616 E CA -0.337 56.037 56.400 -0.043 0.000 0.813 1616 E CB 0.558 30.232 29.700 -0.043 0.000 1.269 1616 E HN 0.424 nan 8.360 nan 0.000 0.432 1617 M N 0.354 119.924 119.600 -0.050 0.000 2.227 1617 M HA 0.512 4.992 4.480 0.000 0.000 0.349 1617 M C 0.044 176.312 176.300 -0.053 0.000 1.443 1617 M CA 0.133 55.402 55.300 -0.053 0.000 1.110 1617 M CB 0.405 32.964 32.600 -0.069 0.000 1.773 1617 M HN 0.343 nan 8.290 nan 0.000 0.463 1623 R N 0.947 121.405 120.500 -0.070 0.000 2.697 1623 R HA 0.768 5.108 4.340 0.000 0.000 0.262 1623 R C -0.158 176.076 176.300 -0.109 0.000 1.255 1623 R CA -0.289 55.766 56.100 -0.075 0.000 1.136 1623 R CB 0.543 30.810 30.300 -0.054 0.000 1.169 1623 R HN 0.303 nan 8.270 nan 0.000 0.594 1624 A N -0.194 122.569 122.820 -0.096 0.000 2.594 1624 A HA 0.560 4.880 4.320 0.000 0.000 0.295 1624 A C -1.184 176.348 177.584 -0.086 0.000 1.071 1624 A CA -0.726 51.250 52.037 -0.102 0.000 0.685 1624 A CB 1.936 20.884 19.000 -0.086 0.000 1.285 1624 A HN 0.330 nan 8.150 nan 0.000 0.405 1625 V N 1.055 120.917 119.914 -0.087 0.000 2.960 1625 V HA 0.556 4.677 4.120 0.000 0.000 0.315 1625 V C -0.028 176.034 176.094 -0.053 0.000 1.087 1625 V CA -0.790 61.476 62.300 -0.057 0.000 0.982 1625 V CB 2.133 33.939 31.823 -0.028 0.000 1.039 1625 V HN 0.914 nan 8.190 nan 0.000 0.437 1626 K N 2.278 122.653 120.400 -0.040 0.000 2.185 1626 K HA 0.747 5.067 4.320 0.000 0.000 0.269 1626 K C -1.017 175.543 176.600 -0.067 0.000 0.987 1626 K CA -0.370 55.892 56.287 -0.042 0.000 0.865 1626 K CB 1.594 34.073 32.500 -0.035 0.000 1.090 1626 K HN 0.644 nan 8.250 nan 0.000 0.450 1627 V N 1.633 121.493 119.914 -0.089 0.000 3.130 1627 V HA 0.636 4.756 4.120 0.000 0.000 0.310 1627 V C -1.398 174.647 176.094 -0.082 0.000 1.158 1627 V CA -1.264 60.929 62.300 -0.177 0.000 1.029 1627 V CB 1.677 33.256 31.823 -0.407 0.000 1.057 1627 V HN 0.777 nan 8.190 nan 0.000 0.436 1628 L N 2.885 124.047 121.223 -0.100 0.000 2.329 1628 L HA 0.761 5.101 4.340 0.000 0.000 0.279 1628 L C -0.154 176.683 176.870 -0.055 0.000 1.014 1628 L CA -0.229 54.594 54.840 -0.029 0.000 0.814 1628 L CB 1.397 43.440 42.059 -0.026 0.000 1.257 1628 L HN 1.134 nan 8.230 nan 0.000 0.424 1629 C N 4.596 123.911 119.300 0.025 0.000 2.256 1629 C HA 0.406 4.866 4.460 0.000 0.000 0.333 1629 C C 1.505 176.479 174.990 -0.027 0.000 1.183 1629 C CA 0.133 59.121 59.018 -0.050 0.000 1.692 1629 C CB -0.705 27.038 27.740 0.005 0.000 2.274 1629 C HN 1.058 nan 8.230 nan 0.000 0.509 1630 T N 4.785 119.284 114.554 -0.092 0.000 2.643 1630 T HA 0.069 4.419 4.350 0.000 0.000 0.256 1630 T C 0.594 175.356 174.700 0.102 0.000 1.061 1630 T CA 1.038 63.144 62.100 0.010 0.000 1.163 1630 T CB -0.133 68.749 68.868 0.024 0.000 0.865 1630 T HN 0.896 nan 8.240 nan 0.000 0.407 1631 W N 0.378 121.668 121.300 -0.017 0.000 2.915 1631 W HA 0.793 5.453 4.660 0.000 0.000 0.337 1631 W C -1.370 175.116 176.519 -0.054 0.000 1.102 1631 W CA -1.249 56.081 57.345 -0.024 0.000 1.224 1631 W CB 1.556 31.002 29.460 -0.024 0.000 1.416 1631 W HN 0.134 nan 8.180 nan 0.000 0.503 1632 S N 1.491 117.317 115.700 0.210 0.000 2.532 1632 S HA 0.161 4.631 4.470 0.000 0.000 0.299 1632 S C -0.635 174.082 174.600 0.196 0.000 1.105 1632 S CA -0.417 57.809 58.200 0.045 0.000 1.018 1632 S CB 1.436 64.586 63.200 -0.082 0.000 1.021 1632 S HN 0.486 nan 8.310 nan 0.000 0.483 1633 E N 2.525 122.832 120.200 0.179 0.000 2.406 1633 E HA 0.013 4.363 4.350 0.000 0.000 0.258 1633 E C -0.028 176.578 176.600 0.009 0.000 1.043 1633 E CA 0.767 57.206 56.400 0.064 0.000 0.929 1633 E CB -0.050 29.654 29.700 0.006 0.000 0.969 1633 E HN 0.976 nan 8.360 nan 0.000 0.462 1634 H N 2.519 121.627 119.070 0.062 0.000 3.395 1634 H HA -0.189 4.367 4.556 0.000 0.000 0.222 1634 H C -0.541 174.802 175.328 0.025 0.000 1.099 1634 H CA 0.603 56.671 56.048 0.033 0.000 1.182 1634 H CB -0.500 29.275 29.762 0.021 0.000 1.188 1634 H HN 0.698 nan 8.280 nan 0.000 0.317 1635 D N -1.610 118.864 120.400 0.124 0.000 2.775 1635 D HA -0.171 4.469 4.640 0.000 0.000 0.235 1635 D C 0.989 177.299 176.300 0.017 0.000 1.120 1635 D CA 0.926 54.968 54.000 0.070 0.000 0.708 1635 D CB -1.224 39.626 40.800 0.083 0.000 1.084 1635 D HN 0.309 nan 8.370 nan 0.000 0.434 1636 I N -0.016 120.522 120.570 -0.052 0.000 2.142 1636 I HA -0.116 4.055 4.170 0.000 0.000 0.240 1636 I C 1.645 177.595 176.117 -0.279 0.000 1.078 1636 I CA 1.246 62.439 61.300 -0.179 0.000 1.343 1636 I CB -0.226 37.587 38.000 -0.313 0.000 1.046 1636 I HN 0.248 nan 8.210 nan 0.000 0.405 1637 L N 0.001 121.029 121.223 -0.325 0.000 2.399 1637 L HA 0.228 4.568 4.340 0.000 0.000 0.265 1637 L C 0.389 177.261 176.870 0.005 0.000 1.089 1637 L CA -0.805 53.858 54.840 -0.296 0.000 0.802 1637 L CB 0.445 42.118 42.059 -0.644 0.000 1.180 1637 L HN -0.125 nan 8.230 nan 0.000 0.454 1638 K N 0.984 121.535 120.400 0.252 0.000 2.278 1638 K HA 0.101 4.421 4.320 0.000 0.000 0.289 1638 K C -0.200 176.539 176.600 0.232 0.000 1.080 1638 K CA 0.001 56.403 56.287 0.193 0.000 0.934 1638 K CB 0.350 32.871 32.500 0.036 0.000 1.093 1638 K HN 0.376 nan 8.250 nan 0.000 0.459 1639 S N 2.618 118.412 115.700 0.156 0.000 2.643 1639 S HA 0.174 4.644 4.470 0.000 0.000 0.329 1639 S C 1.010 175.725 174.600 0.192 0.000 1.193 1639 S CA 0.699 58.990 58.200 0.151 0.000 1.293 1639 S CB -0.114 63.174 63.200 0.146 0.000 1.205 1639 S HN 0.895 nan 8.310 nan 0.000 0.550 1640 G N 2.577 111.493 108.800 0.194 0.000 2.155 1640 G HA2 -0.105 3.855 3.960 0.000 0.000 0.130 1640 G HA3 -0.105 3.855 3.960 0.000 0.000 0.130 1640 G C -0.370 174.584 174.900 0.091 0.000 1.027 1640 G CA -0.677 44.510 45.100 0.145 0.000 0.705 1640 G HN 0.674 nan 8.290 nan 0.000 0.496 1641 H N -1.303 117.812 119.070 0.075 0.000 2.941 1641 H HA 0.755 5.311 4.556 0.000 0.000 0.344 1641 H C -0.256 175.086 175.328 0.024 0.000 1.235 1641 H CA -0.705 55.358 56.048 0.024 0.000 1.149 1641 H CB 1.487 31.241 29.762 -0.013 0.000 1.885 1641 H HN 0.128 nan 8.280 nan 0.000 0.558 1642 L N 2.017 123.260 121.223 0.034 0.000 2.275 1642 L HA 0.352 4.692 4.340 0.000 0.000 0.288 1642 L C -1.040 175.739 176.870 -0.152 0.000 1.046 1642 L CA -0.324 54.505 54.840 -0.018 0.000 0.805 1642 L CB 0.353 42.386 42.059 -0.043 0.000 1.193 1642 L HN 0.511 nan 8.230 nan 0.000 0.426 1643 Y N 3.309 123.608 120.300 -0.002 0.000 2.562 1643 Y HA 0.502 5.052 4.550 0.000 0.000 0.343 1643 Y C 0.151 176.036 175.900 -0.024 0.000 1.025 1643 Y CA -0.737 57.367 58.100 0.007 0.000 1.082 1643 Y CB 2.142 40.609 38.460 0.012 0.000 1.264 1643 Y HN 0.262 nan 8.280 nan 0.000 0.478 1644 I N 3.869 124.540 120.570 0.168 0.000 2.412 1644 I HA 0.280 4.450 4.170 0.000 0.000 0.296 1644 I C -0.828 175.339 176.117 0.085 0.000 0.987 1644 I CA -0.692 60.650 61.300 0.070 0.000 1.180 1644 I CB 1.527 39.548 38.000 0.034 0.000 1.340 1644 I HN 0.377 nan 8.210 nan 0.000 0.455 1645 I N 5.949 126.522 120.570 0.005 0.000 2.330 1645 I HA 0.309 4.479 4.170 0.000 0.000 0.289 1645 I C -0.026 176.055 176.117 -0.060 0.000 1.001 1645 I CA -0.647 60.644 61.300 -0.015 0.000 1.193 1645 I CB 1.360 39.274 38.000 -0.143 0.000 1.345 1645 I HN 0.464 nan 8.210 nan 0.000 0.461 1646 K N 3.650 124.052 120.400 0.003 0.000 2.156 1646 K HA 0.742 5.062 4.320 0.000 0.000 0.250 1646 K C -0.440 176.128 176.600 -0.052 0.000 0.955 1646 K CA -0.563 55.679 56.287 -0.075 0.000 0.855 1646 K CB 2.225 34.670 32.500 -0.091 0.000 1.101 1646 K HN 0.497 nan 8.250 nan 0.000 0.434 1647 S N 0.615 116.202 115.700 -0.188 0.000 2.587 1647 S HA 0.629 5.099 4.470 0.000 0.000 0.269 1647 S C -1.696 172.728 174.600 -0.295 0.000 1.154 1647 S CA -0.832 57.323 58.200 -0.075 0.000 0.824 1647 S CB 0.392 63.709 63.200 0.195 0.000 1.118 1647 S HN 0.369 nan 8.310 nan 0.000 0.462 1648 F N 1.375 121.399 119.950 0.124 0.000 2.457 1648 F HA 0.642 5.169 4.527 0.000 0.000 0.330 1648 F C -0.236 175.619 175.800 0.091 0.000 1.069 1648 F CA -1.071 56.985 58.000 0.094 0.000 1.009 1648 F CB 0.358 39.404 39.000 0.076 0.000 1.276 1648 F HN 0.267 nan 8.300 nan 0.000 0.492 1649 L N 1.797 123.191 121.223 0.285 0.000 2.380 1649 L HA 0.298 4.638 4.340 0.000 0.000 0.273 1649 L C -1.834 175.147 176.870 0.185 0.000 1.138 1649 L CA -1.391 53.562 54.840 0.188 0.000 0.832 1649 L CB -0.170 41.981 42.059 0.153 0.000 1.124 1649 L HN 0.340 nan 8.230 nan 0.000 0.454 1650 P HA -0.168 nan 4.420 nan 0.000 0.226 1650 P C 0.689 178.064 177.300 0.125 0.000 1.146 1650 P CA 0.977 64.153 63.100 0.126 0.000 0.773 1650 P CB 0.252 32.012 31.700 0.100 0.000 0.772 1651 E N -1.449 118.830 120.200 0.130 0.000 2.127 1651 E HA -0.029 4.322 4.350 0.000 0.000 0.191 1651 E C 1.767 178.469 176.600 0.170 0.000 0.964 1651 E CA 0.339 56.815 56.400 0.126 0.000 0.832 1651 E CB -1.525 28.234 29.700 0.099 0.000 0.790 1651 E HN -0.053 nan 8.360 nan 0.000 0.465 1652 V N 0.181 120.217 119.914 0.204 0.000 3.241 1652 V HA -0.045 4.075 4.120 0.000 0.000 0.269 1652 V C 1.383 177.726 176.094 0.416 0.000 1.151 1652 V CA 1.036 63.505 62.300 0.282 0.000 1.158 1652 V CB -0.302 31.692 31.823 0.286 0.000 0.764 1652 V HN 0.247 nan 8.190 nan 0.000 0.508 1653 I N 0.944 121.681 120.570 0.277 0.000 2.927 1653 I HA -0.005 4.165 4.170 0.000 0.000 0.268 1653 I C 2.113 178.440 176.117 0.349 0.000 1.153 1653 I CA 1.077 62.492 61.300 0.191 0.000 1.459 1653 I CB -0.277 37.767 38.000 0.075 0.000 1.149 1653 I HN 0.555 nan 8.210 nan 0.000 0.443 1654 N N -0.022 118.825 118.700 0.245 0.000 2.453 1654 N HA -0.142 4.598 4.740 0.000 0.000 0.183 1654 N C 0.915 176.541 175.510 0.193 0.000 1.041 1654 N CA 1.431 54.592 53.050 0.185 0.000 0.900 1654 N CB -1.402 37.153 38.487 0.113 0.000 0.961 1654 N HN 0.267 nan 8.380 nan 0.000 0.443 1655 T N -1.859 112.839 114.554 0.240 0.000 3.609 1655 T HA 0.189 4.539 4.350 0.000 0.000 0.245 1655 T C -0.813 173.603 174.700 -0.474 0.000 0.980 1655 T CA -0.290 61.763 62.100 -0.078 0.000 0.940 1655 T CB -1.045 67.723 68.868 -0.166 0.000 1.105 1655 T HN 0.289 nan 8.240 nan 0.000 0.627 1662 E N 3.220 123.386 120.200 -0.057 0.000 2.250 1662 E HA 0.196 4.546 4.350 0.000 0.000 0.265 1662 E C -0.364 176.204 176.600 -0.054 0.000 1.033 1662 E CA 0.376 56.761 56.400 -0.025 0.000 0.888 1662 E CB 1.230 30.932 29.700 0.003 0.000 1.151 1662 E HN 0.769 nan 8.360 nan 0.000 0.412 1663 D N 0.815 121.220 120.400 0.010 0.000 2.945 1663 D HA -0.181 4.459 4.640 0.000 0.000 0.225 1663 D C 0.473 176.815 176.300 0.071 0.000 1.158 1663 D CA 1.430 55.466 54.000 0.059 0.000 0.805 1663 D CB -1.047 39.820 40.800 0.111 0.000 1.098 1663 D HN 0.573 nan 8.370 nan 0.000 0.426 1664 T N -1.356 113.162 114.554 -0.060 0.000 2.564 1664 T HA -0.307 4.043 4.350 0.000 0.000 0.264 1664 T C 2.095 176.679 174.700 -0.192 0.000 1.100 1664 T CA 2.219 64.182 62.100 -0.228 0.000 1.171 1664 T CB -0.549 68.091 68.868 -0.380 0.000 0.863 1664 T HN 0.233 nan 8.240 nan 0.000 0.430 1665 V N 1.759 121.607 119.914 -0.109 0.000 2.233 1665 V HA -0.280 3.840 4.120 0.000 0.000 0.256 1665 V C 2.409 178.459 176.094 -0.074 0.000 1.069 1665 V CA 2.396 64.675 62.300 -0.035 0.000 1.054 1665 V CB -1.090 30.801 31.823 0.114 0.000 0.664 1665 V HN 0.393 nan 8.190 nan 0.000 0.453 1666 L N -0.362 120.778 121.223 -0.138 0.000 1.990 1666 L HA -0.247 4.093 4.340 0.000 0.000 0.213 1666 L C 2.313 178.908 176.870 -0.459 0.000 1.072 1666 L CA 2.534 57.081 54.840 -0.487 0.000 0.755 1666 L CB -0.957 40.604 42.059 -0.830 0.000 0.889 1666 L HN 0.509 nan 8.230 nan 0.000 0.432 1667 H N -1.219 117.625 119.070 -0.378 0.000 2.267 1667 H HA -0.191 4.365 4.556 0.000 0.000 0.297 1667 H C 2.050 177.182 175.328 -0.326 0.000 1.080 1667 H CA 2.009 57.856 56.048 -0.334 0.000 1.278 1667 H CB -0.677 28.895 29.762 -0.317 0.000 1.365 1667 H HN 0.209 nan 8.280 nan 0.000 0.489 1668 L N 0.129 121.156 121.223 -0.327 0.000 2.085 1668 L HA -0.298 4.042 4.340 0.000 0.000 0.218 1668 L C 2.516 179.240 176.870 -0.243 0.000 1.080 1668 L CA 1.511 56.023 54.840 -0.546 0.000 0.776 1668 L CB -0.846 40.594 42.059 -1.033 0.000 0.891 1668 L HN 0.476 nan 8.230 nan 0.000 0.437 1669 C N -1.477 117.799 119.300 -0.041 0.000 2.446 1669 C HA -0.114 4.346 4.460 0.000 0.000 0.277 1669 C C 2.682 177.763 174.990 0.152 0.000 1.275 1669 C CA 0.405 59.538 59.018 0.191 0.000 1.727 1669 C CB -0.916 26.934 27.740 0.182 0.000 2.010 1669 C HN 0.489 nan 8.230 nan 0.000 0.486 1670 L N 0.358 121.602 121.223 0.034 0.000 2.083 1670 L HA -0.124 4.216 4.340 0.000 0.000 0.209 1670 L C 2.712 179.750 176.870 0.279 0.000 1.083 1670 L CA 1.377 56.369 54.840 0.252 0.000 0.752 1670 L CB -0.607 41.478 42.059 0.043 0.000 0.899 1670 L HN 0.169 nan 8.230 nan 0.000 0.433 1671 R N 0.149 120.717 120.500 0.114 0.000 2.066 1671 R HA -0.121 4.219 4.340 0.000 0.000 0.232 1671 R C 2.271 178.628 176.300 0.096 0.000 1.131 1671 R CA 1.327 57.473 56.100 0.078 0.000 0.955 1671 R CB -0.304 29.995 30.300 -0.001 0.000 0.851 1671 R HN 0.332 nan 8.270 nan 0.000 0.432 1672 E N -0.335 119.949 120.200 0.140 0.000 2.110 1672 E HA -0.147 4.203 4.350 0.000 0.000 0.193 1672 E C 1.808 178.483 176.600 0.125 0.000 0.988 1672 E CA 1.221 57.725 56.400 0.174 0.000 0.804 1672 E CB -0.042 29.854 29.700 0.327 0.000 0.745 1672 E HN 0.319 nan 8.360 nan 0.000 0.458 1673 I N 0.650 121.319 120.570 0.164 0.000 2.394 1673 I HA -0.263 3.907 4.170 0.000 0.000 0.251 1673 I C 2.397 178.511 176.117 -0.005 0.000 1.136 1673 I CA 0.959 62.329 61.300 0.118 0.000 1.425 1673 I CB -0.111 38.055 38.000 0.276 0.000 1.079 1673 I HN 0.116 nan 8.210 nan 0.000 0.425 1674 Q N 0.148 119.952 119.800 0.007 0.000 2.049 1674 Q HA -0.237 4.103 4.340 0.000 0.000 0.198 1674 Q C 2.241 178.203 176.000 -0.064 0.000 0.971 1674 Q CA 1.254 57.011 55.803 -0.077 0.000 0.833 1674 Q CB -0.119 28.596 28.738 -0.038 0.000 0.896 1674 Q HN 0.460 nan 8.270 nan 0.000 0.434 1675 Q N 0.835 120.622 119.800 -0.023 0.000 2.077 1675 Q HA -0.315 4.025 4.340 0.000 0.000 0.206 1675 Q C 2.115 178.051 176.000 -0.105 0.000 0.989 1675 Q CA 2.035 57.817 55.803 -0.036 0.000 0.853 1675 Q CB -0.009 28.733 28.738 0.005 0.000 0.907 1675 Q HN 0.297 nan 8.270 nan 0.000 0.418 1676 Q N -0.140 119.590 119.800 -0.116 0.000 2.124 1676 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 1676 Q C 1.961 177.817 176.000 -0.241 0.000 0.977 1676 Q CA 1.716 57.382 55.803 -0.228 0.000 0.850 1676 Q CB -0.091 28.561 28.738 -0.143 0.000 0.901 1676 Q HN 0.187 nan 8.270 nan 0.000 0.429 1677 R N 0.005 120.409 120.500 -0.160 0.000 2.115 1677 R HA -0.016 4.324 4.340 0.000 0.000 0.230 1677 R C 1.900 178.134 176.300 -0.110 0.000 1.111 1677 R CA 1.496 57.510 56.100 -0.143 0.000 0.976 1677 R CB -0.696 29.506 30.300 -0.164 0.000 0.870 1677 R HN 0.352 nan 8.270 nan 0.000 0.445 1678 A N 0.403 123.162 122.820 -0.102 0.000 1.902 1678 A HA -0.046 4.274 4.320 0.000 0.000 0.217 1678 A C 2.396 179.961 177.584 -0.031 0.000 1.181 1678 A CA 1.704 53.711 52.037 -0.049 0.000 0.623 1678 A CB -1.096 17.881 19.000 -0.039 0.000 0.818 1678 A HN 0.489 nan 8.150 nan 0.000 0.443 1679 A N -1.003 121.727 122.820 -0.150 0.000 1.902 1679 A HA -0.241 4.079 4.320 0.000 0.000 0.217 1679 A C 2.154 179.727 177.584 -0.019 0.000 1.181 1679 A CA 1.832 53.752 52.037 -0.195 0.000 0.623 1679 A CB -0.622 17.893 19.000 -0.808 0.000 0.818 1679 A HN 0.629 nan 8.150 nan 0.000 0.443 1680 Q N -0.556 119.199 119.800 -0.074 0.000 2.096 1680 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 1680 Q C 1.959 178.069 176.000 0.184 0.000 0.982 1680 Q CA 1.662 57.537 55.803 0.119 0.000 0.850 1680 Q CB -0.038 28.722 28.738 0.037 0.000 0.901 1680 Q HN 0.496 nan 8.270 nan 0.000 0.422 1681 K N 0.104 120.581 120.400 0.129 0.000 2.026 1681 K HA -0.136 4.184 4.320 0.000 0.000 0.208 1681 K C 2.026 178.796 176.600 0.284 0.000 1.048 1681 K CA 0.721 57.114 56.287 0.175 0.000 0.929 1681 K CB -0.418 32.148 32.500 0.110 0.000 0.713 1681 K HN 0.195 nan 8.250 nan 0.000 0.439 1682 L N 1.442 122.839 121.223 0.289 0.000 2.017 1682 L HA -0.137 4.203 4.340 0.000 0.000 0.208 1682 L C 2.459 179.584 176.870 0.425 0.000 1.073 1682 L CA 1.768 56.840 54.840 0.387 0.000 0.745 1682 L CB -1.599 40.716 42.059 0.426 0.000 0.894 1682 L HN 0.209 nan 8.230 nan 0.000 0.432 1683 T N -0.695 114.127 114.554 0.446 0.000 2.635 1683 T HA -0.270 4.080 4.350 0.000 0.000 0.267 1683 T C 1.748 176.595 174.700 0.245 0.000 1.040 1683 T CA 1.809 64.104 62.100 0.326 0.000 1.156 1683 T CB -0.365 68.635 68.868 0.220 0.000 0.863 1683 T HN 0.268 nan 8.240 nan 0.000 0.430 1684 F N 1.691 121.710 119.950 0.116 0.000 2.126 1684 F HA -0.075 4.452 4.527 0.000 0.000 0.299 1684 F C 2.327 178.147 175.800 0.033 0.000 1.096 1684 F CA 1.260 59.296 58.000 0.060 0.000 1.255 1684 F CB -0.566 38.467 39.000 0.055 0.000 0.997 1684 F HN 0.164 nan 8.300 nan 0.000 0.479 1685 A N 0.023 122.952 122.820 0.181 0.000 1.873 1685 A HA -0.194 4.126 4.320 0.000 0.000 0.215 1685 A C 2.126 179.596 177.584 -0.189 0.000 1.186 1685 A CA 1.511 53.579 52.037 0.051 0.000 0.616 1685 A CB -1.614 17.471 19.000 0.140 0.000 0.823 1685 A HN 0.542 nan 8.150 nan 0.000 0.442 1686 F N 1.665 121.315 119.950 -0.500 0.000 2.095 1686 F HA -0.223 4.304 4.527 0.000 0.000 0.298 1686 F C 2.032 177.498 175.800 -0.557 0.000 1.104 1686 F CA 2.220 59.628 58.000 -0.988 0.000 1.232 1686 F CB -0.260 38.194 39.000 -0.910 0.000 0.987 1686 F HN 0.220 nan 8.300 nan 0.000 0.475 1687 N N 0.147 118.601 118.700 -0.410 0.000 2.331 1687 N HA -0.171 4.569 4.740 0.000 0.000 0.180 1687 N C 1.885 177.113 175.510 -0.470 0.000 1.019 1687 N CA 0.908 53.684 53.050 -0.457 0.000 0.881 1687 N CB -0.489 37.850 38.487 -0.248 0.000 0.972 1687 N HN 0.543 nan 8.380 nan 0.000 0.435 1688 Q N 0.380 119.880 119.800 -0.499 0.000 2.224 1688 Q HA -0.033 4.307 4.340 0.000 0.000 0.203 1688 Q C 0.561 176.393 176.000 -0.280 0.000 0.970 1688 Q CA 0.887 56.423 55.803 -0.445 0.000 0.865 1688 Q CB 0.155 28.578 28.738 -0.526 0.000 0.922 1688 Q HN 0.430 nan 8.270 nan 0.000 0.445 1689 M N -0.111 119.319 119.600 -0.283 0.000 3.189 1689 M HA 0.355 4.835 4.480 0.000 0.000 0.365 1689 M C -1.174 174.975 176.300 -0.251 0.000 1.447 1689 M CA -0.669 54.524 55.300 -0.178 0.000 0.739 1689 M CB 0.716 33.298 32.600 -0.029 0.000 1.411 1689 M HN -0.237 nan 8.290 nan 0.000 0.494 1690 K N -0.365 119.809 120.400 -0.376 0.000 2.323 1690 K HA 0.774 5.095 4.320 0.000 0.000 0.259 1690 K C -2.868 173.575 176.600 -0.262 0.000 0.947 1690 K CA -1.470 54.558 56.287 -0.432 0.000 0.819 1690 K CB 0.955 32.963 32.500 -0.819 0.000 1.109 1690 K HN -0.056 nan 8.250 nan 0.000 0.429 1691 P HA -0.109 nan 4.420 nan 0.000 0.259 1691 P C -0.505 176.725 177.300 -0.117 0.000 1.155 1691 P CA 0.148 63.183 63.100 -0.107 0.000 0.759 1691 P CB 0.478 32.139 31.700 -0.065 0.000 0.753 1692 K N 1.338 121.680 120.400 -0.098 0.000 2.589 1692 K HA -0.096 4.225 4.320 0.000 0.000 0.195 1692 K C 1.744 178.295 176.600 -0.082 0.000 1.040 1692 K CA 1.111 57.342 56.287 -0.095 0.000 0.950 1692 K CB -0.218 32.236 32.500 -0.077 0.000 0.781 1692 K HN 0.478 nan 8.250 nan 0.000 0.486 1693 S N 0.568 116.227 115.700 -0.069 0.000 2.371 1693 S HA -0.046 4.424 4.470 0.000 0.000 0.224 1693 S C 0.861 175.426 174.600 -0.059 0.000 1.029 1693 S CA 0.377 58.545 58.200 -0.052 0.000 0.978 1693 S CB -0.348 62.834 63.200 -0.031 0.000 0.833 1693 S HN 0.149 nan 8.310 nan 0.000 0.466 1694 I N 4.663 125.193 120.570 -0.065 0.000 2.576 1694 I HA 0.092 4.262 4.170 0.000 0.000 0.288 1694 I C -1.083 174.978 176.117 -0.093 0.000 1.126 1694 I CA -1.438 59.830 61.300 -0.053 0.000 1.362 1694 I CB 0.320 38.287 38.000 -0.055 0.000 1.419 1694 I HN 0.117 nan 8.210 nan 0.000 0.533 1695 P HA -0.157 nan 4.420 nan 0.000 0.213 1695 P C 0.240 177.378 177.300 -0.269 0.000 1.170 1695 P CA 1.251 64.190 63.100 -0.268 0.000 0.889 1695 P CB 0.054 31.488 31.700 -0.443 0.000 0.782 1696 Y N 0.557 120.837 120.300 -0.033 0.000 2.346 1696 Y HA 0.207 4.757 4.550 0.000 0.000 0.330 1696 Y C 0.866 176.739 175.900 -0.045 0.000 1.178 1696 Y CA -0.286 57.788 58.100 -0.043 0.000 1.331 1696 Y CB 0.530 38.966 38.460 -0.041 0.000 1.253 1696 Y HN -0.081 nan 8.280 nan 0.000 0.529 1697 S N 4.932 120.694 115.700 0.103 0.000 2.659 1697 S HA 0.349 4.819 4.470 0.000 0.000 0.312 1697 S C -2.872 171.694 174.600 -0.057 0.000 1.114 1697 S CA -1.657 56.557 58.200 0.024 0.000 1.063 1697 S CB 1.253 64.432 63.200 -0.035 0.000 0.996 1697 S HN 0.344 nan 8.310 nan 0.000 0.478 1698 P HA 0.291 nan 4.420 nan 0.000 0.272 1698 P C -0.678 176.399 177.300 -0.372 0.000 1.223 1698 P CA -0.446 62.418 63.100 -0.392 0.000 0.784 1698 P CB 0.568 31.850 31.700 -0.696 0.000 0.923 1699 R N 1.229 121.460 120.500 -0.448 0.000 2.643 1699 R HA 0.546 4.886 4.340 0.000 0.000 0.269 1699 R C -1.769 174.284 176.300 -0.411 0.000 1.037 1699 R CA -0.755 55.163 56.100 -0.303 0.000 0.894 1699 R CB 0.767 30.993 30.300 -0.124 0.000 1.238 1699 R HN 0.190 nan 8.270 nan 0.000 0.459 1700 F N 1.798 121.696 119.950 -0.086 0.000 2.492 1700 F HA 0.479 5.006 4.527 0.000 0.000 0.327 1700 F C 0.109 175.883 175.800 -0.044 0.000 1.079 1700 F CA -1.094 56.868 58.000 -0.064 0.000 0.967 1700 F CB 1.712 40.678 39.000 -0.056 0.000 1.169 1700 F HN 0.254 nan 8.300 nan 0.000 0.472 1701 L N 0.947 122.262 121.223 0.154 0.000 2.421 1701 L HA 0.339 4.679 4.340 0.000 0.000 0.263 1701 L C 0.238 177.117 176.870 0.014 0.000 1.122 1701 L CA -0.578 54.301 54.840 0.065 0.000 0.804 1701 L CB 0.517 42.605 42.059 0.048 0.000 1.150 1701 L HN 0.570 nan 8.230 nan 0.000 0.457 1702 E N 0.434 120.587 120.200 -0.078 0.000 2.373 1702 E HA 0.305 4.655 4.350 0.000 0.000 0.267 1702 E C -1.356 174.977 176.600 -0.445 0.000 1.032 1702 E CA -0.429 55.812 56.400 -0.265 0.000 0.889 1702 E CB 1.062 30.554 29.700 -0.347 0.000 0.984 1702 E HN 0.335 nan 8.360 nan 0.000 0.425 1703 V N 5.110 124.776 119.914 -0.414 0.000 2.513 1703 V HA 0.389 4.509 4.120 0.000 0.000 0.299 1703 V C -0.666 175.231 176.094 -0.328 0.000 1.035 1703 V CA -0.557 61.575 62.300 -0.279 0.000 0.889 1703 V CB 0.969 32.773 31.823 -0.032 0.000 0.988 1703 V HN 0.513 nan 8.190 nan 0.000 0.440 1704 F N 3.501 123.566 119.950 0.191 0.000 2.523 1704 F HA 0.657 5.184 4.527 0.000 0.000 0.329 1704 F C -0.125 175.834 175.800 0.264 0.000 1.061 1704 F CA -1.023 57.110 58.000 0.222 0.000 0.967 1704 F CB 1.470 40.550 39.000 0.134 0.000 1.218 1704 F HN 0.281 nan 8.300 nan 0.000 0.480 1705 L N 2.961 124.503 121.223 0.532 0.000 2.350 1705 L HA 0.654 4.994 4.340 0.000 0.000 0.275 1705 L C -1.116 176.007 176.870 0.422 0.000 1.099 1705 L CA -0.313 54.776 54.840 0.414 0.000 0.808 1705 L CB 0.984 43.176 42.059 0.222 0.000 1.149 1705 L HN 0.670 nan 8.230 nan 0.000 0.442 1706 L N 4.495 125.961 121.223 0.405 0.000 2.393 1706 L HA 0.532 4.872 4.340 0.000 0.000 0.260 1706 L C -2.004 174.958 176.870 0.154 0.000 1.002 1706 L CA -0.757 54.232 54.840 0.248 0.000 0.818 1706 L CB 2.018 44.182 42.059 0.175 0.000 1.369 1706 L HN 0.675 nan 8.230 nan 0.000 0.412 1707 Y N 4.108 124.225 120.300 -0.306 0.000 2.326 1707 Y HA 0.427 4.977 4.550 0.000 0.000 0.329 1707 Y C -0.722 174.746 175.900 -0.720 0.000 0.973 1707 Y CA -0.852 56.748 58.100 -0.834 0.000 1.162 1707 Y CB 1.394 39.095 38.460 -1.266 0.000 1.147 1707 Y HN 0.762 nan 8.280 nan 0.000 0.456 1708 C N 6.490 125.154 119.300 -1.060 0.000 2.452 1708 C HA 0.300 4.760 4.460 0.000 0.000 0.379 1708 C C 1.243 175.626 174.990 -1.011 0.000 1.275 1708 C CA 0.069 58.687 59.018 -0.666 0.000 2.056 1708 C CB -0.443 27.253 27.740 -0.072 0.000 2.506 1708 C HN 1.128 nan 8.230 nan 0.000 0.560 1709 H N 1.292 120.115 119.070 -0.412 0.000 2.344 1709 H HA 0.003 4.559 4.556 0.000 0.000 0.307 1709 H C 2.270 177.474 175.328 -0.206 0.000 1.057 1709 H CA 1.812 57.673 56.048 -0.312 0.000 1.373 1709 H CB 0.094 29.781 29.762 -0.125 0.000 1.421 1709 H HN 0.654 nan 8.280 nan 0.000 0.532 1710 S N 0.740 116.441 115.700 0.002 0.000 2.353 1710 S HA -0.236 4.234 4.470 0.000 0.000 0.222 1710 S C 2.381 176.933 174.600 -0.080 0.000 1.035 1710 S CA 1.213 59.394 58.200 -0.031 0.000 1.025 1710 S CB -0.516 62.668 63.200 -0.027 0.000 0.902 1710 S HN 0.550 nan 8.310 nan 0.000 0.440 1711 A N 0.606 123.363 122.820 -0.104 0.000 2.066 1711 A HA 0.406 4.726 4.320 0.000 0.000 0.218 1711 A C 1.612 179.119 177.584 -0.129 0.000 1.157 1711 A CA 0.901 52.886 52.037 -0.086 0.000 0.670 1711 A CB -1.130 17.868 19.000 -0.003 0.000 0.804 1711 A HN 1.162 nan 8.150 nan 0.000 0.453 1712 G N -1.035 107.595 108.800 -0.284 0.000 2.367 1712 G HA2 -0.107 3.853 3.960 0.000 0.000 0.295 1712 G HA3 -0.107 3.853 3.960 0.000 0.000 0.295 1712 G C -0.243 174.395 174.900 -0.436 0.000 1.019 1712 G CA 0.653 45.505 45.100 -0.414 0.000 1.224 1712 G HN 0.651 nan 8.290 nan 0.000 0.510 1713 Q N -1.663 117.690 119.800 -0.745 0.000 2.522 1713 Q HA 0.506 4.846 4.340 0.000 0.000 0.285 1713 Q C -1.135 174.161 176.000 -1.174 0.000 0.982 1713 Q CA -0.762 54.672 55.803 -0.615 0.000 0.805 1713 Q CB 1.178 29.801 28.738 -0.192 0.000 1.457 1713 Q HN 0.352 nan 8.270 nan 0.000 0.394 1714 W N 1.919 122.839 121.300 -0.634 0.000 2.417 1714 W HA 0.615 5.275 4.660 0.000 0.000 0.317 1714 W C -0.290 175.851 176.519 -0.630 0.000 1.121 1714 W CA -0.149 56.877 57.345 -0.531 0.000 1.208 1714 W CB 0.709 30.086 29.460 -0.140 0.000 1.253 1714 W HN 0.301 nan 8.180 nan 0.000 0.533 1715 F N 1.287 121.440 119.950 0.338 0.000 2.629 1715 F HA 0.751 5.279 4.527 0.000 0.000 0.316 1715 F C 0.124 176.070 175.800 0.244 0.000 1.081 1715 F CA -2.442 55.696 58.000 0.231 0.000 0.954 1715 F CB 0.611 39.686 39.000 0.126 0.000 1.337 1715 F HN 0.307 nan 8.300 nan 0.000 0.474 1716 A N 1.087 124.144 122.820 0.395 0.000 2.292 1716 A HA 0.795 5.115 4.320 0.000 0.000 0.319 1716 A C -1.159 176.585 177.584 0.268 0.000 1.206 1716 A CA -0.622 51.599 52.037 0.307 0.000 0.835 1716 A CB 0.712 19.861 19.000 0.248 0.000 1.164 1716 A HN 0.542 nan 8.150 nan 0.000 0.505 1717 V N 1.951 122.040 119.914 0.292 0.000 2.581 1717 V HA 0.666 4.786 4.120 0.000 0.000 0.303 1717 V C 0.025 176.327 176.094 0.347 0.000 1.041 1717 V CA -0.516 61.958 62.300 0.289 0.000 0.907 1717 V CB 1.562 33.534 31.823 0.248 0.000 0.994 1717 V HN 1.029 nan 8.190 nan 0.000 0.442 1718 E N 1.595 122.019 120.200 0.374 0.000 2.383 1718 E HA 0.371 4.721 4.350 0.000 0.000 0.275 1718 E C -1.013 175.808 176.600 0.367 0.000 0.918 1718 E CA -0.782 55.819 56.400 0.336 0.000 0.764 1718 E CB 2.283 32.078 29.700 0.158 0.000 1.252 1718 E HN 0.774 nan 8.360 nan 0.000 0.449 1719 E N 1.932 122.247 120.200 0.192 0.000 2.383 1719 E HA 0.026 4.376 4.350 0.000 0.000 0.257 1719 E C -0.816 175.689 176.600 -0.157 0.000 1.079 1719 E CA -0.131 56.111 56.400 -0.263 0.000 0.934 1719 E CB 0.328 29.948 29.700 -0.133 0.000 0.978 1719 E HN 0.416 nan 8.360 nan 0.000 0.462 1720 C N 7.585 126.751 119.300 -0.222 0.000 2.576 1720 C HA 0.320 4.780 4.460 0.000 0.000 0.401 1720 C C 0.289 175.231 174.990 -0.080 0.000 1.314 1720 C CA -0.678 58.281 59.018 -0.098 0.000 1.855 1720 C CB -1.198 26.494 27.740 -0.081 0.000 2.537 1720 C HN 0.710 nan 8.230 nan 0.000 0.578 1721 M N 5.395 124.975 119.600 -0.033 0.000 2.423 1721 M HA 0.507 4.987 4.480 0.000 0.000 0.335 1721 M C -0.308 175.991 176.300 -0.002 0.000 1.177 1721 M CA -0.088 55.206 55.300 -0.010 0.000 1.038 1721 M CB 1.422 34.033 32.600 0.019 0.000 1.641 1721 M HN 0.486 nan 8.290 nan 0.000 0.455 1722 T N 1.633 116.189 114.554 0.003 0.000 2.812 1722 T HA 0.805 5.155 4.350 0.000 0.000 0.282 1722 T C -0.092 174.621 174.700 0.021 0.000 0.990 1722 T CA -0.045 62.057 62.100 0.005 0.000 0.960 1722 T CB 1.690 70.553 68.868 -0.008 0.000 0.948 1722 T HN 1.074 nan 8.240 nan 0.000 0.438 1723 G N 2.208 111.029 108.800 0.036 0.000 2.367 1723 G HA2 0.299 4.259 3.960 0.000 0.000 0.272 1723 G HA3 0.299 4.259 3.960 0.000 0.000 0.272 1723 G C -1.622 173.318 174.900 0.066 0.000 1.271 1723 G CA -0.721 44.404 45.100 0.041 0.000 0.893 1723 G HN 0.435 nan 8.290 nan 0.000 0.485 1724 E N 0.533 120.766 120.200 0.055 0.000 1.932 1724 E HA 0.473 4.823 4.350 0.000 0.000 0.275 1724 E C -1.102 175.549 176.600 0.085 0.000 1.159 1724 E CA -0.727 55.706 56.400 0.055 0.000 0.905 1724 E CB 0.071 29.776 29.700 0.008 0.000 1.059 1724 E HN 0.368 nan 8.360 nan 0.000 0.400 1725 F N 5.442 125.377 119.950 -0.026 0.000 2.411 1725 F HA 0.367 4.894 4.527 0.000 0.000 0.355 1725 F C 0.162 175.929 175.800 -0.055 0.000 1.117 1725 F CA -0.476 57.511 58.000 -0.021 0.000 1.139 1725 F CB 0.393 39.387 39.000 -0.011 0.000 1.120 1725 F HN 0.312 nan 8.300 nan 0.000 0.493 1726 R N 4.171 124.235 120.500 -0.727 0.000 2.774 1726 R HA 0.538 4.878 4.340 0.000 0.000 0.272 1726 R C -1.538 174.265 176.300 -0.828 0.000 1.000 1726 R CA -1.394 54.310 56.100 -0.660 0.000 0.906 1726 R CB 1.374 31.346 30.300 -0.548 0.000 1.227 1726 R HN 0.285 nan 8.270 nan 0.000 0.468 1727 K N 1.914 121.990 120.400 -0.539 0.000 2.263 1727 K HA 0.204 4.524 4.320 0.000 0.000 0.272 1727 K C -0.311 176.119 176.600 -0.283 0.000 1.033 1727 K CA -0.327 55.777 56.287 -0.305 0.000 0.884 1727 K CB 0.884 33.317 32.500 -0.113 0.000 1.107 1727 K HN 0.683 nan 8.250 nan 0.000 0.460 1728 Y N 1.560 121.795 120.300 -0.109 0.000 2.420 1728 Y HA -0.119 4.431 4.550 0.000 0.000 0.292 1728 Y C 0.930 176.840 175.900 0.016 0.000 1.119 1728 Y CA 0.001 58.073 58.100 -0.047 0.000 1.229 1728 Y CB 0.364 38.791 38.460 -0.056 0.000 1.026 1728 Y HN 0.662 nan 8.280 nan 0.000 0.554 1729 N N -1.049 117.751 118.700 0.167 0.000 3.501 1729 N HA 0.113 4.853 4.740 0.000 0.000 0.235 1729 N C -1.984 173.592 175.510 0.109 0.000 1.442 1729 N CA -0.927 52.207 53.050 0.140 0.000 0.872 1729 N CB 0.510 39.109 38.487 0.187 0.000 1.414 1729 N HN -0.004 nan 8.380 nan 0.000 0.485 1730 N N -1.691 117.069 118.700 0.100 0.000 2.571 1730 N HA 0.288 5.028 4.740 0.000 0.000 0.273 1730 N C -0.538 175.010 175.510 0.064 0.000 1.340 1730 N CA -0.720 52.379 53.050 0.081 0.000 0.789 1730 N CB 0.583 39.116 38.487 0.077 0.000 1.514 1730 N HN 0.758 nan 8.380 nan 0.000 0.499 1731 N N -0.823 117.910 118.700 0.055 0.000 2.627 1731 N HA -0.143 4.597 4.740 0.000 0.000 0.196 1731 N C -0.098 175.440 175.510 0.047 0.000 1.268 1731 N CA 0.159 53.231 53.050 0.038 0.000 0.904 1731 N CB -0.162 38.353 38.487 0.047 0.000 1.016 1731 N HN 0.419 nan 8.380 nan 0.000 0.448 1732 N N 0.005 118.743 118.700 0.062 0.000 2.282 1732 N HA 0.076 4.816 4.740 0.000 0.000 0.185 1732 N C 1.210 176.772 175.510 0.086 0.000 1.099 1732 N CA 0.873 53.961 53.050 0.064 0.000 0.878 1732 N CB 0.415 38.938 38.487 0.059 0.000 0.993 1732 N HN 0.483 nan 8.380 nan 0.000 0.481 1733 G N -0.314 108.561 108.800 0.126 0.000 2.238 1733 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 1733 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 1733 G C -0.598 174.435 174.900 0.222 0.000 0.996 1733 G CA 0.006 45.246 45.100 0.234 0.000 0.632 1733 G HN 0.373 nan 8.290 nan 0.000 0.503 1734 D N 2.224 122.704 120.400 0.134 0.000 2.417 1734 D HA 0.424 5.064 4.640 0.000 0.000 0.250 1734 D C 0.808 177.190 176.300 0.138 0.000 1.166 1734 D CA 1.024 55.087 54.000 0.105 0.000 0.881 1734 D CB 1.008 41.852 40.800 0.074 0.000 1.164 1734 D HN 0.848 nan 8.370 nan 0.000 0.467 1735 E N 1.120 121.402 120.200 0.137 0.000 2.339 1735 E HA 0.617 4.967 4.350 0.000 0.000 0.262 1735 E C -0.091 176.582 176.600 0.122 0.000 0.934 1735 E CA -1.049 55.449 56.400 0.164 0.000 0.802 1735 E CB 1.715 31.556 29.700 0.235 0.000 1.275 1735 E HN 0.466 nan 8.360 nan 0.000 0.427 1736 I N -1.327 119.311 120.570 0.113 0.000 2.918 1736 I HA 0.483 4.653 4.170 0.000 0.000 0.316 1736 I C -0.607 175.561 176.117 0.086 0.000 1.001 1736 I CA -1.405 59.936 61.300 0.068 0.000 1.142 1736 I CB 0.979 38.986 38.000 0.010 0.000 1.356 1736 I HN 0.501 nan 8.210 nan 0.000 0.524 1737 I N 4.879 125.480 120.570 0.051 0.000 2.301 1737 I HA 0.311 4.481 4.170 0.000 0.000 0.292 1737 I C -1.876 174.262 176.117 0.035 0.000 1.046 1737 I CA -1.695 59.630 61.300 0.042 0.000 1.282 1737 I CB 0.742 38.746 38.000 0.007 0.000 1.409 1737 I HN 0.519 nan 8.210 nan 0.000 0.484 1738 P HA 0.138 nan 4.420 nan 0.000 0.270 1738 P C 0.012 177.332 177.300 0.034 0.000 1.223 1738 P CA -0.141 62.994 63.100 0.059 0.000 0.785 1738 P CB 1.086 32.843 31.700 0.096 0.000 0.923 1739 T N -1.220 113.351 114.554 0.028 0.000 3.463 1739 T HA 0.092 4.442 4.350 0.000 0.000 0.203 1739 T C 0.618 175.338 174.700 0.033 0.000 0.955 1739 T CA -0.161 61.950 62.100 0.019 0.000 1.230 1739 T CB -1.230 67.639 68.868 0.001 0.000 1.392 1739 T HN 0.502 nan 8.240 nan 0.000 0.361 1740 N N 2.459 121.177 118.700 0.030 0.000 2.340 1740 N HA 0.180 4.920 4.740 0.000 0.000 0.236 1740 N C 1.110 176.663 175.510 0.072 0.000 1.296 1740 N CA 0.428 53.506 53.050 0.047 0.000 0.896 1740 N CB -0.075 38.427 38.487 0.025 0.000 1.127 1740 N HN 0.524 nan 8.380 nan 0.000 0.442 1741 T N -2.221 112.401 114.554 0.113 0.000 2.867 1741 T HA -0.174 4.176 4.350 0.000 0.000 0.268 1741 T C 1.571 176.360 174.700 0.150 0.000 1.057 1741 T CA 0.705 62.895 62.100 0.151 0.000 1.136 1741 T CB -0.439 68.549 68.868 0.201 0.000 0.874 1741 T HN 0.490 nan 8.240 nan 0.000 0.466 1742 L N 0.788 122.039 121.223 0.048 0.000 2.013 1742 L HA -0.159 4.181 4.340 0.000 0.000 0.212 1742 L C 2.792 179.646 176.870 -0.026 0.000 1.073 1742 L CA 1.949 56.670 54.840 -0.198 0.000 0.753 1742 L CB -0.376 41.356 42.059 -0.545 0.000 0.890 1742 L HN 0.239 nan 8.230 nan 0.000 0.432 1743 E N -0.362 119.883 120.200 0.075 0.000 2.118 1743 E HA -0.281 4.069 4.350 0.000 0.000 0.195 1743 E C 2.012 178.708 176.600 0.161 0.000 0.992 1743 E CA 1.699 58.216 56.400 0.195 0.000 0.804 1743 E CB 0.068 29.847 29.700 0.131 0.000 0.741 1743 E HN 0.548 nan 8.360 nan 0.000 0.458 1744 E N 0.008 120.285 120.200 0.128 0.000 2.031 1744 E HA -0.187 4.163 4.350 0.000 0.000 0.193 1744 E C 2.017 178.709 176.600 0.154 0.000 0.994 1744 E CA 1.234 57.721 56.400 0.145 0.000 0.800 1744 E CB -0.072 29.708 29.700 0.133 0.000 0.752 1744 E HN 0.229 nan 8.360 nan 0.000 0.447 1745 I N 0.602 121.252 120.570 0.134 0.000 2.118 1745 I HA -0.363 3.807 4.170 0.000 0.000 0.241 1745 I C 2.299 178.459 176.117 0.071 0.000 1.070 1745 I CA 1.045 62.431 61.300 0.143 0.000 1.327 1745 I CB -0.279 37.811 38.000 0.150 0.000 1.034 1745 I HN 0.209 nan 8.210 nan 0.000 0.405 1746 M N -0.224 119.344 119.600 -0.054 0.000 2.073 1746 M HA -0.254 4.226 4.480 0.000 0.000 0.258 1746 M C 2.530 178.845 176.300 0.025 0.000 1.070 1746 M CA 2.039 57.227 55.300 -0.188 0.000 1.103 1746 M CB -1.399 30.878 32.600 -0.537 0.000 1.321 1746 M HN 0.271 nan 8.290 nan 0.000 0.405 1747 L N -0.288 121.014 121.223 0.132 0.000 2.131 1747 L HA -0.165 4.175 4.340 0.000 0.000 0.210 1747 L C 2.675 179.709 176.870 0.273 0.000 1.092 1747 L CA 0.991 55.970 54.840 0.232 0.000 0.759 1747 L CB -0.636 41.591 42.059 0.280 0.000 0.903 1747 L HN 0.310 nan 8.230 nan 0.000 0.435 1748 A N -0.597 122.383 122.820 0.267 0.000 1.929 1748 A HA -0.220 4.101 4.320 0.000 0.000 0.216 1748 A C 2.099 179.825 177.584 0.238 0.000 1.176 1748 A CA 0.884 53.111 52.037 0.316 0.000 0.628 1748 A CB -0.682 18.500 19.000 0.303 0.000 0.816 1748 A HN 0.394 nan 8.150 nan 0.000 0.444 1749 F N 1.649 121.547 119.950 -0.087 0.000 2.065 1749 F HA -0.244 4.283 4.527 0.000 0.000 0.298 1749 F C 2.515 178.286 175.800 -0.048 0.000 1.112 1749 F CA 2.150 59.919 58.000 -0.386 0.000 1.212 1749 F CB -0.502 38.082 39.000 -0.693 0.000 0.975 1749 F HN 0.205 nan 8.300 nan 0.000 0.476 1750 S N -0.835 114.891 115.700 0.042 0.000 2.365 1750 S HA -0.347 4.123 4.470 0.000 0.000 0.225 1750 S C 2.006 176.604 174.600 -0.004 0.000 1.039 1750 S CA 1.633 59.789 58.200 -0.072 0.000 1.033 1750 S CB -0.985 62.165 63.200 -0.082 0.000 0.887 1750 S HN 0.719 nan 8.310 nan 0.000 0.447 1751 H N -1.364 117.741 119.070 0.057 0.000 2.319 1751 H HA -0.209 4.347 4.556 0.000 0.000 0.299 1751 H C 2.178 177.598 175.328 0.153 0.000 1.092 1751 H CA 1.687 57.818 56.048 0.138 0.000 1.302 1751 H CB -0.228 29.574 29.762 0.066 0.000 1.373 1751 H HN 0.562 nan 8.280 nan 0.000 0.497 1752 W N 2.047 123.298 121.300 -0.082 0.000 2.315 1752 W HA -0.301 4.359 4.660 0.000 0.000 0.323 1752 W C 2.939 179.376 176.519 -0.136 0.000 1.233 1752 W CA 3.328 60.579 57.345 -0.156 0.000 1.267 1752 W CB -0.860 28.492 29.460 -0.180 0.000 1.160 1752 W HN 0.335 nan 8.180 nan 0.000 0.474 1753 T N -2.013 112.505 114.554 -0.060 0.000 2.721 1753 T HA -0.426 3.924 4.350 0.000 0.000 0.268 1753 T C 1.674 176.286 174.700 -0.147 0.000 1.038 1753 T CA 1.816 63.817 62.100 -0.165 0.000 1.145 1753 T CB -1.425 67.345 68.868 -0.164 0.000 0.858 1753 T HN 0.422 nan 8.240 nan 0.000 0.459 1754 Y N 2.275 122.491 120.300 -0.140 0.000 2.224 1754 Y HA -0.055 4.495 4.550 0.000 0.000 0.289 1754 Y C 2.511 178.339 175.900 -0.120 0.000 1.146 1754 Y CA 1.673 59.730 58.100 -0.071 0.000 1.182 1754 Y CB -0.141 38.361 38.460 0.070 0.000 0.983 1754 Y HN 0.194 nan 8.280 nan 0.000 0.524 1755 E N -0.843 119.280 120.200 -0.128 0.000 2.016 1755 E HA -0.232 4.119 4.350 0.000 0.000 0.190 1755 E C 2.029 178.405 176.600 -0.373 0.000 0.985 1755 E CA 1.332 57.587 56.400 -0.240 0.000 0.802 1755 E CB -1.305 28.255 29.700 -0.235 0.000 0.762 1755 E HN 0.561 nan 8.360 nan 0.000 0.448 1756 Y N 2.378 122.221 120.300 -0.761 0.000 2.030 1756 Y HA -0.282 4.268 4.550 0.000 0.000 0.272 1756 Y C 2.366 177.998 175.900 -0.447 0.000 1.185 1756 Y CA 2.666 60.314 58.100 -0.753 0.000 1.120 1756 Y CB -0.707 36.916 38.460 -1.396 0.000 0.955 1756 Y HN 0.115 nan 8.280 nan 0.000 0.495 1757 T N -0.975 113.390 114.554 -0.315 0.000 3.361 1757 T HA 0.054 4.404 4.350 0.000 0.000 0.251 1757 T C 0.647 175.143 174.700 -0.339 0.000 1.131 1757 T CA 0.318 62.243 62.100 -0.292 0.000 1.001 1757 T CB -0.716 68.061 68.868 -0.152 0.000 1.003 1757 T HN 0.453 nan 8.240 nan 0.000 0.558 1758 R N 0.282 120.549 120.500 -0.387 0.000 3.484 1758 R HA -0.222 4.119 4.340 0.000 0.000 0.260 1758 R C 1.305 177.325 176.300 -0.466 0.000 1.053 1758 R CA 0.529 56.404 56.100 -0.374 0.000 0.703 1758 R CB -2.195 27.942 30.300 -0.272 0.000 1.089 1758 R HN 0.968 nan 8.270 nan 0.000 0.459 1759 G N -0.757 107.562 108.800 -0.802 0.000 2.176 1759 G HA2 -0.357 3.603 3.960 0.000 0.000 0.253 1759 G HA3 -0.357 3.603 3.960 0.000 0.000 0.253 1759 G C 0.551 175.199 174.900 -0.419 0.000 0.979 1759 G CA 0.635 45.110 45.100 -1.042 0.000 0.641 1759 G HN 0.535 nan 8.290 nan 0.000 0.530 1760 E N -0.744 119.274 120.200 -0.303 0.000 2.076 1760 E HA 0.315 4.665 4.350 0.000 0.000 0.190 1760 E C 1.133 177.685 176.600 -0.081 0.000 0.979 1760 E CA 0.863 57.175 56.400 -0.147 0.000 0.807 1760 E CB 0.049 29.671 29.700 -0.131 0.000 0.761 1760 E HN 0.627 nan 8.360 nan 0.000 0.454 1761 L N -0.074 121.097 121.223 -0.087 0.000 2.359 1761 L HA 0.548 4.888 4.340 0.000 0.000 0.256 1761 L C -1.343 175.548 176.870 0.035 0.000 1.026 1761 L CA -1.265 53.569 54.840 -0.010 0.000 0.828 1761 L CB 2.024 44.081 42.059 -0.003 0.000 1.406 1761 L HN -0.062 nan 8.230 nan 0.000 0.413 1762 L N 1.119 122.368 121.223 0.042 0.000 2.562 1762 L HA 0.560 4.901 4.340 0.000 0.000 0.266 1762 L C -1.360 175.474 176.870 -0.059 0.000 0.949 1762 L CA -0.222 54.622 54.840 0.006 0.000 0.879 1762 L CB 2.075 44.141 42.059 0.010 0.000 1.278 1762 L HN 0.261 nan 8.230 nan 0.000 0.404 1763 V N 6.289 126.168 119.914 -0.059 0.000 2.406 1763 V HA 0.442 4.562 4.120 0.000 0.000 0.272 1763 V C 0.415 176.485 176.094 -0.040 0.000 1.043 1763 V CA -0.087 62.223 62.300 0.016 0.000 0.915 1763 V CB 0.992 32.936 31.823 0.202 0.000 0.988 1763 V HN 0.704 nan 8.190 nan 0.000 0.466 1764 L N 2.644 123.846 121.223 -0.034 0.000 2.343 1764 L HA 0.629 4.969 4.340 0.000 0.000 0.264 1764 L C 0.414 177.316 176.870 0.054 0.000 1.050 1764 L CA -0.901 53.910 54.840 -0.049 0.000 0.956 1764 L CB 0.872 42.873 42.059 -0.096 0.000 1.576 1764 L HN 0.477 nan 8.230 nan 0.000 0.521 1765 D N 1.051 121.489 120.400 0.063 0.000 2.708 1765 D HA -0.158 4.482 4.640 0.000 0.000 0.236 1765 D C -0.805 175.576 176.300 0.136 0.000 1.146 1765 D CA 0.532 54.593 54.000 0.103 0.000 0.662 1765 D CB -0.849 40.015 40.800 0.106 0.000 1.059 1765 D HN 0.006 nan 8.370 nan 0.000 0.428 1766 L N 0.800 122.100 121.223 0.128 0.000 2.418 1766 L HA 0.219 4.559 4.340 0.000 0.000 0.274 1766 L C 1.031 177.988 176.870 0.146 0.000 1.135 1766 L CA 0.910 55.809 54.840 0.097 0.000 0.870 1766 L CB 0.475 42.540 42.059 0.011 0.000 1.154 1766 L HN 0.164 nan 8.230 nan 0.000 0.462 1767 Q N 2.529 122.383 119.800 0.091 0.000 2.590 1767 Q HA 0.915 5.255 4.340 0.000 0.000 0.295 1767 Q C -0.370 175.607 176.000 -0.038 0.000 0.973 1767 Q CA -0.844 54.974 55.803 0.025 0.000 0.768 1767 Q CB 2.464 31.198 28.738 -0.006 0.000 1.479 1767 Q HN 0.638 nan 8.270 nan 0.000 0.419 1768 G N -0.536 108.110 108.800 -0.257 0.000 2.340 1768 G HA2 0.196 4.156 3.960 0.000 0.000 0.282 1768 G HA3 0.196 4.156 3.960 0.000 0.000 0.282 1768 G C -1.726 173.154 174.900 -0.033 0.000 1.312 1768 G CA -0.383 44.710 45.100 -0.011 0.000 0.942 1768 G HN 0.665 nan 8.290 nan 0.000 0.495 1769 V N 1.968 121.922 119.914 0.066 0.000 2.293 1769 V HA 0.637 4.757 4.120 0.000 0.000 0.275 1769 V C 1.444 177.536 176.094 -0.004 0.000 1.021 1769 V CA 1.210 63.542 62.300 0.054 0.000 0.815 1769 V CB -0.216 31.662 31.823 0.091 0.000 1.025 1769 V HN 2.701 nan 8.190 nan 0.000 0.448 1770 G N 4.886 113.691 108.800 0.008 0.000 2.601 1770 G HA2 -0.337 3.623 3.960 0.000 0.000 0.306 1770 G HA3 -0.337 3.623 3.960 0.000 0.000 0.306 1770 G C 0.861 175.654 174.900 -0.178 0.000 1.172 1770 G CA 0.928 45.987 45.100 -0.069 0.000 0.966 1770 G HN 0.572 nan 8.290 nan 0.000 0.542 1771 E N 0.839 120.925 120.200 -0.191 0.000 2.140 1771 E HA 0.068 4.418 4.350 0.000 0.000 0.191 1771 E C 0.888 177.325 176.600 -0.271 0.000 0.973 1771 E CA -0.074 56.188 56.400 -0.231 0.000 0.829 1771 E CB -0.022 29.609 29.700 -0.115 0.000 0.781 1771 E HN 0.407 nan 8.360 nan 0.000 0.466 1772 N N 1.759 120.346 118.700 -0.188 0.000 2.416 1772 N HA 0.052 4.792 4.740 0.000 0.000 0.265 1772 N C -0.520 174.847 175.510 -0.238 0.000 1.195 1772 N CA 0.336 53.272 53.050 -0.190 0.000 0.943 1772 N CB 0.660 39.096 38.487 -0.085 0.000 1.115 1772 N HN 0.074 nan 8.380 nan 0.000 0.481 1773 L N 1.018 121.977 121.223 -0.438 0.000 2.365 1773 L HA 0.574 4.914 4.340 0.000 0.000 0.267 1773 L C 0.843 177.639 176.870 -0.123 0.000 1.033 1773 L CA -0.489 54.059 54.840 -0.487 0.000 0.802 1773 L CB 1.772 43.116 42.059 -1.193 0.000 1.267 1773 L HN 0.423 nan 8.230 nan 0.000 0.457 1774 T N -2.319 112.319 114.554 0.141 0.000 2.739 1774 T HA 0.225 4.575 4.350 0.000 0.000 0.303 1774 T C -1.376 173.527 174.700 0.338 0.000 1.389 1774 T CA -0.511 61.784 62.100 0.325 0.000 1.001 1774 T CB 1.227 70.228 68.868 0.221 0.000 1.436 1774 T HN 0.659 nan 8.240 nan 0.000 0.500 1775 D N 1.898 122.445 120.400 0.244 0.000 2.745 1775 D HA -0.098 4.543 4.640 0.000 0.000 0.225 1775 D C -2.096 174.312 176.300 0.180 0.000 1.212 1775 D CA 0.934 55.040 54.000 0.176 0.000 0.632 1775 D CB -0.422 40.473 40.800 0.159 0.000 0.994 1775 D HN 0.427 nan 8.370 nan 0.000 0.407 1776 P HA 0.247 nan 4.420 nan 0.000 0.302 1776 P C -0.360 176.984 177.300 0.074 0.000 1.301 1776 P CA -0.419 62.773 63.100 0.153 0.000 0.745 1776 P CB 0.904 32.660 31.700 0.094 0.000 1.331 1777 S N -1.143 114.591 115.700 0.057 0.000 2.689 1777 S HA 0.340 4.811 4.470 0.000 0.000 0.274 1777 S C -0.864 173.749 174.600 0.021 0.000 1.176 1777 S CA -0.526 57.700 58.200 0.044 0.000 1.014 1777 S CB 0.565 63.798 63.200 0.055 0.000 1.071 1777 S HN 0.136 nan 8.310 nan 0.000 0.478 1778 V N 5.042 124.963 119.914 0.012 0.000 2.439 1778 V HA 0.574 4.694 4.120 0.000 0.000 0.282 1778 V C -0.459 175.644 176.094 0.015 0.000 1.039 1778 V CA -0.528 61.776 62.300 0.008 0.000 0.913 1778 V CB 1.079 32.902 31.823 -0.001 0.000 0.983 1778 V HN 0.714 nan 8.190 nan 0.000 0.460 1779 I N 4.385 124.961 120.570 0.009 0.000 2.474 1779 I HA 0.513 4.683 4.170 0.000 0.000 0.294 1779 I C -0.089 176.045 176.117 0.027 0.000 1.005 1779 I CA -0.322 60.989 61.300 0.018 0.000 1.113 1779 I CB 1.739 39.744 38.000 0.008 0.000 1.289 1779 I HN 0.501 nan 8.210 nan 0.000 0.436 1780 K N 3.770 124.188 120.400 0.029 0.000 2.270 1780 K HA 0.684 5.004 4.320 0.000 0.000 0.255 1780 K C 0.691 177.313 176.600 0.036 0.000 0.936 1780 K CA -0.488 55.815 56.287 0.025 0.000 0.809 1780 K CB 1.821 34.331 32.500 0.016 0.000 1.131 1780 K HN 0.724 nan 8.250 nan 0.000 0.427 1781 A N 3.086 125.930 122.820 0.041 0.000 1.940 1781 A HA -0.127 4.193 4.320 0.000 0.000 0.219 1781 A C 1.134 178.740 177.584 0.036 0.000 1.176 1781 A CA 2.017 54.086 52.037 0.054 0.000 0.631 1781 A CB -0.842 18.190 19.000 0.053 0.000 0.814 1781 A HN 0.858 nan 8.150 nan 0.000 0.446 1796 L N -1.258 119.980 121.223 0.025 0.000 2.694 1796 L HA 0.473 4.813 4.340 0.000 0.000 0.228 1796 L C 2.157 179.045 176.870 0.030 0.000 1.048 1796 L CA 0.467 55.325 54.840 0.030 0.000 0.887 1796 L CB -0.628 41.452 42.059 0.035 0.000 1.265 1796 L HN 0.693 nan 8.230 nan 0.000 0.492 1797 G N 1.064 109.882 108.800 0.029 0.000 2.771 1797 G HA2 -0.341 3.619 3.960 0.000 0.000 0.214 1797 G HA3 -0.341 3.619 3.960 0.000 0.000 0.214 1797 G C 1.472 176.397 174.900 0.041 0.000 1.331 1797 G CA 1.825 46.945 45.100 0.034 0.000 0.812 1797 G HN 0.386 nan 8.290 nan 0.000 0.628 1798 E N 0.515 120.737 120.200 0.036 0.000 2.028 1798 E HA -0.056 4.294 4.350 0.000 0.000 0.190 1798 E C 2.147 178.770 176.600 0.038 0.000 0.984 1798 E CA 1.656 58.081 56.400 0.041 0.000 0.800 1798 E CB -0.787 28.933 29.700 0.033 0.000 0.758 1798 E HN 0.414 nan 8.360 nan 0.000 0.448 1799 D N 0.222 120.641 120.400 0.031 0.000 2.106 1799 D HA -0.065 4.575 4.640 0.000 0.000 0.194 1799 D C 2.331 178.653 176.300 0.036 0.000 0.988 1799 D CA 2.220 56.238 54.000 0.029 0.000 0.845 1799 D CB -0.810 40.005 40.800 0.025 0.000 0.990 1799 D HN 0.437 nan 8.370 nan 0.000 0.448 1800 A N 0.751 123.594 122.820 0.038 0.000 1.927 1800 A HA -0.228 4.092 4.320 0.000 0.000 0.220 1800 A C 2.435 180.055 177.584 0.060 0.000 1.185 1800 A CA 1.490 53.555 52.037 0.046 0.000 0.639 1800 A CB -1.025 17.994 19.000 0.032 0.000 0.820 1800 A HN 0.330 nan 8.150 nan 0.000 0.451 1801 I N -0.301 120.297 120.570 0.047 0.000 2.335 1801 I HA -0.295 3.875 4.170 0.000 0.000 0.251 1801 I C 2.496 178.637 176.117 0.040 0.000 1.129 1801 I CA 2.100 63.429 61.300 0.048 0.000 1.402 1801 I CB -0.098 37.951 38.000 0.082 0.000 1.069 1801 I HN 0.578 nan 8.210 nan 0.000 0.424 1802 K N 0.366 120.787 120.400 0.034 0.000 2.005 1802 K HA -0.148 4.172 4.320 0.000 0.000 0.206 1802 K C 1.806 178.408 176.600 0.003 0.000 1.044 1802 K CA 1.396 57.686 56.287 0.005 0.000 0.942 1802 K CB -0.394 32.112 32.500 0.011 0.000 0.727 1802 K HN 0.179 nan 8.250 nan 0.000 0.439 1803 N N 1.077 119.793 118.700 0.026 0.000 2.049 1803 N HA -0.246 4.494 4.740 0.000 0.000 0.198 1803 N C 1.701 177.223 175.510 0.019 0.000 1.030 1803 N CA 1.725 54.787 53.050 0.019 0.000 0.870 1803 N CB -0.849 37.664 38.487 0.043 0.000 1.045 1803 N HN 0.289 nan 8.380 nan 0.000 0.434 1804 F N 1.844 121.744 119.950 -0.083 0.000 2.154 1804 F HA -0.138 4.389 4.527 0.000 0.000 0.301 1804 F C 2.339 178.057 175.800 -0.137 0.000 1.087 1804 F CA 1.408 59.345 58.000 -0.104 0.000 1.274 1804 F CB -0.107 38.817 39.000 -0.127 0.000 1.009 1804 F HN -0.066 nan 8.300 nan 0.000 0.485 1805 R N -0.387 119.967 120.500 -0.244 0.000 2.148 1805 R HA 0.010 4.350 4.340 0.000 0.000 0.223 1805 R C 2.392 178.512 176.300 -0.300 0.000 1.088 1805 R CA 0.866 56.748 56.100 -0.362 0.000 0.985 1805 R CB -0.473 29.683 30.300 -0.240 0.000 0.880 1805 R HN 0.398 nan 8.270 nan 0.000 0.451 1806 A N 1.024 123.717 122.820 -0.213 0.000 1.855 1806 A HA -0.109 4.211 4.320 0.000 0.000 0.213 1806 A C 1.839 179.272 177.584 -0.252 0.000 1.195 1806 A CA 1.094 53.024 52.037 -0.179 0.000 0.610 1806 A CB -0.097 18.839 19.000 -0.107 0.000 0.837 1806 A HN 0.087 nan 8.150 nan 0.000 0.444 1807 K N -0.692 119.556 120.400 -0.253 0.000 1.984 1807 K HA -0.068 4.252 4.320 0.000 0.000 0.209 1807 K C 0.895 177.192 176.600 -0.504 0.000 1.046 1807 K CA 0.799 56.906 56.287 -0.300 0.000 0.934 1807 K CB -0.386 32.028 32.500 -0.143 0.000 0.717 1807 K HN 0.608 nan 8.250 nan 0.000 0.438 1808 H N 1.051 119.726 119.070 -0.658 0.000 3.190 1808 H HA -0.143 4.413 4.556 0.000 0.000 0.308 1808 H C -0.806 174.168 175.328 -0.591 0.000 0.972 1808 H CA 0.861 56.490 56.048 -0.698 0.000 1.349 1808 H CB 0.093 29.167 29.762 -1.147 0.000 1.267 1808 H HN 0.176 nan 8.280 nan 0.000 0.584 1809 H N 4.776 123.404 119.070 -0.736 0.000 2.800 1809 H HA 0.213 4.769 4.556 0.000 0.000 0.322 1809 H C 0.158 175.002 175.328 -0.807 0.000 0.979 1809 H CA -0.659 55.042 56.048 -0.578 0.000 1.277 1809 H CB 0.395 30.006 29.762 -0.251 0.000 1.484 1809 H HN 0.605 nan 8.280 nan 0.000 0.512 1810 C N 3.596 122.543 119.300 -0.588 0.000 2.758 1810 C HA 0.077 4.537 4.460 0.000 0.000 0.371 1810 C C 1.167 176.140 174.990 -0.028 0.000 1.342 1810 C CA 0.091 58.961 59.018 -0.248 0.000 2.257 1810 C CB -0.263 27.467 27.740 -0.017 0.000 2.621 1810 C HN 0.990 nan 8.230 nan 0.000 0.730 1811 N N -1.365 117.394 118.700 0.097 0.000 3.418 1811 N HA 0.224 4.964 4.740 0.000 0.000 0.316 1811 N C 0.443 176.017 175.510 0.108 0.000 1.601 1811 N CA -0.036 53.069 53.050 0.091 0.000 0.805 1811 N CB -0.110 38.443 38.487 0.109 0.000 1.873 1811 N HN 0.426 nan 8.380 nan 0.000 0.615 1812 S N -0.524 115.231 115.700 0.092 0.000 2.380 1812 S HA -0.249 4.221 4.470 0.000 0.000 0.229 1812 S C 1.793 176.456 174.600 0.106 0.000 1.043 1812 S CA 1.633 59.884 58.200 0.086 0.000 1.038 1812 S CB -1.359 61.886 63.200 0.076 0.000 0.872 1812 S HN 0.625 nan 8.310 nan 0.000 0.456 1813 C N 1.474 120.856 119.300 0.138 0.000 2.462 1813 C HA -0.019 4.442 4.460 0.000 0.000 0.278 1813 C C 3.131 178.230 174.990 0.182 0.000 1.253 1813 C CA 0.170 59.284 59.018 0.161 0.000 1.713 1813 C CB -1.752 26.108 27.740 0.199 0.000 2.049 1813 C HN 0.734 nan 8.230 nan 0.000 0.477 1814 C N 0.537 119.973 119.300 0.227 0.000 2.398 1814 C HA -0.154 4.306 4.460 0.000 0.000 0.279 1814 C C 2.772 177.864 174.990 0.171 0.000 1.250 1814 C CA 1.055 60.223 59.018 0.249 0.000 1.786 1814 C CB -1.566 26.407 27.740 0.387 0.000 2.018 1814 C HN 0.598 nan 8.230 nan 0.000 0.494 1815 R N 0.988 121.572 120.500 0.139 0.000 2.056 1815 R HA -0.086 4.254 4.340 0.000 0.000 0.227 1815 R C 2.331 178.683 176.300 0.087 0.000 1.149 1815 R CA 1.354 57.514 56.100 0.100 0.000 0.937 1815 R CB -0.369 29.979 30.300 0.079 0.000 0.835 1815 R HN 0.466 nan 8.270 nan 0.000 0.430 1816 K N 0.631 121.081 120.400 0.084 0.000 2.160 1816 K HA -0.122 4.198 4.320 0.000 0.000 0.206 1816 K C 1.663 178.307 176.600 0.073 0.000 1.047 1816 K CA 1.201 57.528 56.287 0.066 0.000 0.930 1816 K CB 0.002 32.538 32.500 0.060 0.000 0.720 1816 K HN 0.155 nan 8.250 nan 0.000 0.450 1817 L N 0.052 121.340 121.223 0.108 0.000 2.418 1817 L HA 0.016 4.356 4.340 0.000 0.000 0.218 1817 L C 0.277 177.218 176.870 0.117 0.000 1.125 1817 L CA 0.549 55.469 54.840 0.134 0.000 0.835 1817 L CB -0.240 41.952 42.059 0.223 0.000 0.953 1817 L HN 0.192 nan 8.230 nan 0.000 0.454 1818 K N 0.867 121.323 120.400 0.094 0.000 3.181 1818 K HA -0.139 4.181 4.320 0.000 0.000 0.269 1818 K C -0.824 175.816 176.600 0.066 0.000 1.097 1818 K CA 0.267 56.599 56.287 0.075 0.000 0.783 1818 K CB -1.655 30.881 32.500 0.061 0.000 1.267 1818 K HN 0.230 nan 8.250 nan 0.000 0.484 1819 L N 0.674 121.935 121.223 0.063 0.000 2.295 1819 L HA 0.555 4.895 4.340 0.000 0.000 0.285 1819 L C -1.532 175.398 176.870 0.100 0.000 1.035 1819 L CA -2.276 52.567 54.840 0.006 0.000 0.806 1819 L CB 0.480 42.399 42.059 -0.234 0.000 1.214 1819 L HN -0.082 nan 8.230 nan 0.000 0.426 1820 P HA -0.000 nan 4.420 nan 0.000 0.269 1820 P C -0.685 176.753 177.300 0.229 0.000 1.209 1820 P CA -0.237 62.945 63.100 0.136 0.000 0.776 1820 P CB 0.706 32.463 31.700 0.095 0.000 0.876 1821 D N 0.906 121.396 120.400 0.150 0.000 2.443 1821 D HA -0.089 4.551 4.640 0.000 0.000 0.234 1821 D C 0.983 177.332 176.300 0.082 0.000 1.172 1821 D CA -0.160 53.903 54.000 0.105 0.000 0.878 1821 D CB 0.476 41.294 40.800 0.032 0.000 1.204 1821 D HN 0.031 nan 8.370 nan 0.000 0.453 1822 L N 2.686 123.888 121.223 -0.036 0.000 2.062 1822 L HA -0.015 4.325 4.340 0.000 0.000 0.202 1822 L C 1.116 177.929 176.870 -0.095 0.000 1.079 1822 L CA 1.328 56.110 54.840 -0.098 0.000 0.755 1822 L CB -0.858 41.020 42.059 -0.302 0.000 0.913 1822 L HN 0.608 nan 8.230 nan 0.000 0.445 1823 K N 2.369 122.692 120.400 -0.128 0.000 2.256 1823 K HA -0.033 4.287 4.320 0.000 0.000 0.213 1823 K C -0.284 176.285 176.600 -0.052 0.000 1.182 1823 K CA 0.150 56.377 56.287 -0.100 0.000 1.224 1823 K CB -0.643 31.787 32.500 -0.116 0.000 1.197 1823 K HN 0.247 nan 8.250 nan 0.000 0.223 1824 R N 0.837 121.316 120.500 -0.035 0.000 2.766 1824 R HA 0.238 4.578 4.340 0.000 0.000 0.270 1824 R C -1.591 174.697 176.300 -0.020 0.000 1.035 1824 R CA -0.826 55.264 56.100 -0.016 0.000 0.911 1824 R CB 0.306 30.605 30.300 -0.003 0.000 1.243 1824 R HN 0.217 nan 8.270 nan 0.000 0.460 1825 N N 0.346 119.041 118.700 -0.009 0.000 2.497 1825 N HA 0.072 4.812 4.740 0.000 0.000 0.268 1825 N C -0.709 174.726 175.510 -0.124 0.000 1.171 1825 N CA 0.059 53.098 53.050 -0.019 0.000 0.948 1825 N CB 0.673 39.195 38.487 0.058 0.000 1.069 1825 N HN 0.459 nan 8.380 nan 0.000 0.460 1826 D N 1.909 122.093 120.400 -0.360 0.000 2.352 1826 D HA 0.037 4.677 4.640 0.000 0.000 0.236 1826 D C -0.669 175.130 176.300 -0.836 0.000 1.148 1826 D CA 0.475 54.128 54.000 -0.578 0.000 0.844 1826 D CB -0.446 39.955 40.800 -0.665 0.000 0.933 1826 D HN 0.511 nan 8.370 nan 0.000 0.507 1827 Y N -0.137 120.175 120.300 0.021 0.000 2.513 1827 Y HA 0.408 4.958 4.550 0.000 0.000 0.341 1827 Y C -0.048 175.859 175.900 0.012 0.000 1.075 1827 Y CA -0.789 57.319 58.100 0.013 0.000 1.190 1827 Y CB 0.712 39.179 38.460 0.010 0.000 1.111 1827 Y HN -0.222 nan 8.280 nan 0.000 0.644 1828 T N 0.000 114.608 114.554 0.089 0.000 3.816 1828 T HA 0.000 4.350 4.350 0.000 0.000 0.228 1828 T CA 0.000 62.138 62.100 0.063 0.000 1.349 1828 T CB 0.000 68.897 68.868 0.049 0.000 0.612 1828 T HN 0.000 nan 8.240 nan 0.000 0.658