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 1lql_1_I DATA FIRST_RESID 1596 DATA SEQUENCE YFQGHMDKKY DITAVLNEDS SMTAISDQFQ ITLDARPKHT AKGFGPLAAL DATA SEQUENCE LSGLAAcELA TANLMAPAKM ITINKLLMNV TGSRSTNPTD GYFGLREINL DATA SEQUENCE HWEIHSPNSE TEIKEFIDFV SKRcPAHNTL QGVSQLKINV NVTLVH 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 1596 Y HA 0.000 nan 4.550 nan 0.000 0.201 1596 Y C 0.000 175.728 175.900 -0.287 0.000 1.272 1596 Y CA 0.000 58.038 58.100 -0.103 0.000 1.940 1596 Y CB 0.000 38.406 38.460 -0.091 0.000 1.050 1597 F N 2.683 122.619 119.950 -0.023 0.000 2.716 1597 F HA 0.402 4.929 4.527 0.001 0.000 0.354 1597 F C -0.068 175.714 175.800 -0.031 0.000 1.168 1597 F CA -0.705 57.257 58.000 -0.065 0.000 1.045 1597 F CB 1.302 40.313 39.000 0.018 0.000 1.311 1597 F HN -0.069 nan 8.300 nan 0.000 0.477 1598 Q N 2.148 121.992 119.800 0.073 0.000 2.293 1598 Q HA 0.508 4.849 4.340 0.001 0.000 0.251 1598 Q C 0.601 176.666 176.000 0.109 0.000 0.930 1598 Q CA -0.361 55.484 55.803 0.070 0.000 0.893 1598 Q CB 1.455 30.205 28.738 0.020 0.000 1.215 1598 Q HN 0.829 nan 8.270 nan 0.000 0.425 1599 G N 1.625 110.485 108.800 0.099 0.000 2.716 1599 G HA2 -0.066 3.894 3.960 0.001 0.000 0.251 1599 G HA3 -0.066 3.894 3.960 0.001 0.000 0.251 1599 G C -0.689 174.300 174.900 0.148 0.000 1.224 1599 G CA -0.236 44.930 45.100 0.110 0.000 0.891 1599 G HN 0.831 nan 8.290 nan 0.000 0.561 1600 H N -0.213 118.875 119.070 0.029 0.000 2.488 1600 H HA 0.309 4.866 4.556 0.001 0.000 0.347 1600 H C 0.162 175.497 175.328 0.012 0.000 1.174 1600 H CA -0.850 55.209 56.048 0.019 0.000 1.307 1600 H CB 0.867 30.639 29.762 0.017 0.000 1.517 1600 H HN 0.182 nan 8.280 nan 0.000 0.554 1601 M N 4.631 124.080 119.600 -0.252 0.000 3.117 1601 M HA 0.032 4.513 4.480 0.001 0.000 0.292 1601 M C 0.246 176.241 176.300 -0.508 0.000 1.357 1601 M CA -0.386 54.747 55.300 -0.279 0.000 1.463 1601 M CB 0.303 32.838 32.600 -0.109 0.000 1.105 1601 M HN 0.685 nan 8.290 nan 0.000 0.553 1602 D N 1.814 121.934 120.400 -0.467 0.000 2.106 1602 D HA -0.081 4.560 4.640 0.001 0.000 0.194 1602 D C 0.426 176.576 176.300 -0.251 0.000 0.988 1602 D CA 1.259 55.045 54.000 -0.356 0.000 0.845 1602 D CB 0.053 40.743 40.800 -0.183 0.000 0.990 1602 D HN 0.271 nan 8.370 nan 0.000 0.448 1603 K N 2.109 122.385 120.400 -0.207 0.000 2.436 1603 K HA 0.122 4.443 4.320 0.001 0.000 0.282 1603 K C 0.376 176.724 176.600 -0.421 0.000 1.044 1603 K CA 0.345 56.446 56.287 -0.310 0.000 1.028 1603 K CB 0.633 32.994 32.500 -0.232 0.000 0.919 1603 K HN 0.090 nan 8.250 nan 0.000 0.474 1604 K N 2.966 123.042 120.400 -0.541 0.000 2.259 1604 K HA 0.424 4.745 4.320 0.001 0.000 0.249 1604 K C -0.582 175.613 176.600 -0.675 0.000 0.942 1604 K CA -0.817 55.216 56.287 -0.423 0.000 0.816 1604 K CB 1.432 33.805 32.500 -0.211 0.000 1.155 1604 K HN 0.322 nan 8.250 nan 0.000 0.428 1605 Y N -0.142 120.152 120.300 -0.009 0.000 2.462 1605 Y HA 0.316 4.867 4.550 0.001 0.000 0.346 1605 Y C -0.298 175.602 175.900 -0.001 0.000 0.976 1605 Y CA -0.862 57.236 58.100 -0.003 0.000 1.044 1605 Y CB 2.101 40.558 38.460 -0.005 0.000 1.230 1605 Y HN 0.444 nan 8.280 nan 0.000 0.455 1606 D N 2.882 123.374 120.400 0.153 0.000 2.602 1606 D HA 0.435 5.076 4.640 0.001 0.000 0.245 1606 D C -1.668 174.679 176.300 0.078 0.000 1.325 1606 D CA -0.095 53.957 54.000 0.087 0.000 0.952 1606 D CB 1.472 42.299 40.800 0.046 0.000 1.317 1606 D HN 0.400 nan 8.370 nan 0.000 0.577 1607 I N 1.606 122.212 120.570 0.060 0.000 2.934 1607 I HA 0.457 4.628 4.170 0.001 0.000 0.306 1607 I C -0.301 175.832 176.117 0.026 0.000 1.110 1607 I CA -0.316 61.010 61.300 0.042 0.000 1.019 1607 I CB 2.353 40.372 38.000 0.032 0.000 1.227 1607 I HN 0.369 nan 8.210 nan 0.000 0.434 1608 T N 1.881 116.447 114.554 0.019 0.000 2.916 1608 T HA 0.920 5.270 4.350 0.001 0.000 0.298 1608 T C -0.985 173.719 174.700 0.007 0.000 1.031 1608 T CA -0.794 61.313 62.100 0.011 0.000 0.993 1608 T CB 1.606 70.480 68.868 0.010 0.000 1.045 1608 T HN 0.768 nan 8.240 nan 0.000 0.454 1609 A N 2.658 125.479 122.820 0.002 0.000 2.304 1609 A HA 0.752 5.072 4.320 0.001 0.000 0.314 1609 A C -0.474 177.108 177.584 -0.003 0.000 1.187 1609 A CA -0.782 51.254 52.037 -0.002 0.000 0.810 1609 A CB 1.099 20.096 19.000 -0.004 0.000 1.183 1609 A HN 0.891 nan 8.150 nan 0.000 0.487 1610 V N 3.521 123.434 119.914 -0.003 0.000 2.417 1610 V HA 0.314 4.435 4.120 0.001 0.000 0.291 1610 V C -0.396 175.695 176.094 -0.005 0.000 1.024 1610 V CA -0.566 61.732 62.300 -0.004 0.000 0.861 1610 V CB 1.390 33.211 31.823 -0.003 0.000 0.985 1610 V HN 0.808 nan 8.190 nan 0.000 0.436 1611 L N 6.990 128.210 121.223 -0.007 0.000 2.295 1611 L HA 0.465 4.805 4.340 0.001 0.000 0.288 1611 L C 0.293 177.159 176.870 -0.007 0.000 1.079 1611 L CA 0.300 55.135 54.840 -0.008 0.000 0.830 1611 L CB -0.044 42.009 42.059 -0.010 0.000 1.200 1611 L HN 0.629 nan 8.230 nan 0.000 0.438 1612 N N 3.655 122.351 118.700 -0.006 0.000 2.405 1612 N HA 0.222 4.963 4.740 0.001 0.000 0.269 1612 N C 0.059 175.566 175.510 -0.006 0.000 1.249 1612 N CA -0.623 52.424 53.050 -0.005 0.000 0.974 1612 N CB 0.532 39.017 38.487 -0.004 0.000 1.204 1612 N HN 0.593 nan 8.380 nan 0.000 0.565 1613 E N 0.025 120.223 120.200 -0.005 0.000 2.973 1613 E HA -0.097 4.254 4.350 0.001 0.000 0.279 1613 E C -0.179 176.418 176.600 -0.005 0.000 1.473 1613 E CA 0.265 56.662 56.400 -0.005 0.000 1.251 1613 E CB 0.035 29.733 29.700 -0.004 0.000 1.063 1613 E HN 0.765 nan 8.360 nan 0.000 0.685 1614 D N -0.773 119.624 120.400 -0.005 0.000 2.913 1614 D HA -0.309 4.332 4.640 0.001 0.000 0.228 1614 D C 0.406 176.701 176.300 -0.009 0.000 1.180 1614 D CA 1.150 55.147 54.000 -0.005 0.000 0.761 1614 D CB -1.778 39.020 40.800 -0.004 0.000 1.085 1614 D HN 0.523 nan 8.370 nan 0.000 0.420 1615 S N -3.717 111.977 115.700 -0.009 0.000 3.002 1615 S HA -0.411 4.059 4.470 0.001 0.000 0.289 1615 S C 0.794 175.387 174.600 -0.012 0.000 1.309 1615 S CA 1.573 59.766 58.200 -0.012 0.000 1.195 1615 S CB -2.718 60.473 63.200 -0.015 0.000 1.433 1615 S HN 1.923 nan 8.310 nan 0.000 0.711 1616 S N 1.246 116.940 115.700 -0.010 0.000 2.592 1616 S HA 0.701 5.172 4.470 0.001 0.000 0.271 1616 S C -0.045 174.552 174.600 -0.005 0.000 1.326 1616 S CA -0.583 57.613 58.200 -0.007 0.000 1.024 1616 S CB 0.699 63.896 63.200 -0.004 0.000 0.921 1616 S HN 0.512 nan 8.310 nan 0.000 0.527 1617 M N 1.982 121.580 119.600 -0.003 0.000 2.598 1617 M HA 0.498 4.979 4.480 0.001 0.000 0.317 1617 M C -0.541 175.757 176.300 -0.003 0.000 1.179 1617 M CA -0.568 54.730 55.300 -0.004 0.000 0.936 1617 M CB 2.724 35.321 32.600 -0.004 0.000 1.713 1617 M HN 0.923 nan 8.290 nan 0.000 0.460 1618 T N -0.650 113.901 114.554 -0.004 0.000 2.881 1618 T HA 0.882 5.233 4.350 0.001 0.000 0.290 1618 T C -0.972 173.725 174.700 -0.004 0.000 1.000 1618 T CA -0.880 61.217 62.100 -0.005 0.000 0.978 1618 T CB 1.654 70.521 68.868 -0.002 0.000 0.997 1618 T HN 0.786 nan 8.240 nan 0.000 0.443 1619 A N 2.870 125.686 122.820 -0.005 0.000 2.340 1619 A HA 0.859 5.180 4.320 0.001 0.000 0.331 1619 A C -0.866 176.725 177.584 0.013 0.000 1.140 1619 A CA -0.911 51.125 52.037 -0.001 0.000 0.801 1619 A CB 0.603 19.597 19.000 -0.010 0.000 1.234 1619 A HN 0.786 nan 8.150 nan 0.000 0.469 1620 I N 0.981 121.563 120.570 0.020 0.000 2.436 1620 I HA 0.452 4.623 4.170 0.001 0.000 0.289 1620 I C 0.188 176.336 176.117 0.051 0.000 1.010 1620 I CA 0.136 61.457 61.300 0.035 0.000 1.098 1620 I CB 2.142 40.154 38.000 0.019 0.000 1.266 1620 I HN 0.470 nan 8.210 nan 0.000 0.434 1621 S N 4.890 120.643 115.700 0.089 0.000 2.707 1621 S HA 0.556 5.027 4.470 0.001 0.000 0.312 1621 S C -0.254 174.426 174.600 0.133 0.000 1.116 1621 S CA -0.435 57.834 58.200 0.115 0.000 1.078 1621 S CB 0.102 63.383 63.200 0.136 0.000 0.997 1621 S HN 0.705 nan 8.310 nan 0.000 0.477 1622 D N 2.740 123.184 120.400 0.074 0.000 3.740 1622 D HA -0.225 4.415 4.640 0.001 0.000 0.147 1622 D C 0.271 176.544 176.300 -0.046 0.000 0.885 1622 D CA 1.403 55.419 54.000 0.027 0.000 1.051 1622 D CB -0.504 40.335 40.800 0.065 0.000 0.480 1622 D HN 0.745 nan 8.370 nan 0.000 0.469 1623 Q N 0.202 119.890 119.800 -0.187 0.000 2.399 1623 Q HA 0.325 4.665 4.340 0.001 0.000 0.307 1623 Q C -0.725 174.938 176.000 -0.562 0.000 0.933 1623 Q CA -0.006 55.588 55.803 -0.349 0.000 0.995 1623 Q CB -0.001 28.485 28.738 -0.421 0.000 1.191 1623 Q HN 0.188 nan 8.270 nan 0.000 0.426 1624 F N 0.032 119.973 119.950 -0.014 0.000 2.565 1624 F HA 0.399 4.926 4.527 0.001 0.000 0.313 1624 F C -0.045 175.738 175.800 -0.029 0.000 1.091 1624 F CA -0.758 57.228 58.000 -0.023 0.000 0.915 1624 F CB 1.948 40.933 39.000 -0.026 0.000 1.208 1624 F HN -0.133 nan 8.300 nan 0.000 0.453 1625 Q N 2.564 122.474 119.800 0.184 0.000 2.347 1625 Q HA 0.682 5.023 4.340 0.001 0.000 0.271 1625 Q C -1.670 174.348 176.000 0.030 0.000 1.064 1625 Q CA -0.944 54.903 55.803 0.074 0.000 0.800 1625 Q CB 3.347 32.109 28.738 0.041 0.000 1.304 1625 Q HN 0.412 nan 8.270 nan 0.000 0.438 1626 I N 1.598 122.161 120.570 -0.012 0.000 2.447 1626 I HA 0.199 4.370 4.170 0.001 0.000 0.287 1626 I C -0.287 175.800 176.117 -0.049 0.000 1.023 1626 I CA -0.311 60.947 61.300 -0.069 0.000 1.083 1626 I CB 2.182 40.108 38.000 -0.123 0.000 1.245 1626 I HN 0.551 nan 8.210 nan 0.000 0.434 1627 T N 5.380 119.908 114.554 -0.043 0.000 2.738 1627 T HA 0.735 5.086 4.350 0.001 0.000 0.298 1627 T C -0.214 174.485 174.700 -0.001 0.000 0.962 1627 T CA -0.607 61.484 62.100 -0.015 0.000 0.972 1627 T CB 0.056 68.922 68.868 -0.003 0.000 0.928 1627 T HN 0.152 nan 8.240 nan 0.000 0.474 1628 L N 2.833 124.059 121.223 0.005 0.000 2.375 1628 L HA 0.765 5.106 4.340 0.001 0.000 0.268 1628 L C 0.335 177.220 176.870 0.025 0.000 1.058 1628 L CA -0.269 54.590 54.840 0.031 0.000 0.803 1628 L CB 1.023 43.095 42.059 0.022 0.000 1.212 1628 L HN 0.710 nan 8.230 nan 0.000 0.451 1629 D N -0.438 119.981 120.400 0.032 0.000 2.937 1629 D HA 0.463 5.103 4.640 0.001 0.000 0.215 1629 D C -0.593 175.705 176.300 -0.004 0.000 1.274 1629 D CA -0.356 53.648 54.000 0.007 0.000 0.869 1629 D CB 2.288 43.089 40.800 0.002 0.000 1.675 1629 D HN 0.532 nan 8.370 nan 0.000 0.538 1630 A N 3.614 126.423 122.820 -0.018 0.000 2.348 1630 A HA 0.223 4.544 4.320 0.001 0.000 0.224 1630 A C 0.952 178.510 177.584 -0.044 0.000 1.227 1630 A CA -0.042 51.979 52.037 -0.027 0.000 0.885 1630 A CB 0.123 19.108 19.000 -0.024 0.000 0.933 1630 A HN 0.421 nan 8.150 nan 0.000 0.506 1631 R N 0.717 121.182 120.500 -0.059 0.000 2.738 1631 R HA 0.332 4.673 4.340 0.001 0.000 0.268 1631 R C -2.407 173.807 176.300 -0.144 0.000 1.062 1631 R CA -1.330 54.710 56.100 -0.099 0.000 1.158 1631 R CB -0.225 30.008 30.300 -0.112 0.000 1.046 1631 R HN 0.135 nan 8.270 nan 0.000 0.493 1632 P HA 0.046 nan 4.420 nan 0.000 0.273 1632 P C -0.078 177.029 177.300 -0.322 0.000 1.250 1632 P CA -0.333 62.619 63.100 -0.246 0.000 0.793 1632 P CB 0.611 32.181 31.700 -0.217 0.000 1.011 1633 K N 0.394 120.702 120.400 -0.152 0.000 2.032 1633 K HA -0.285 4.036 4.320 0.001 0.000 0.218 1633 K C 2.065 178.605 176.600 -0.100 0.000 1.054 1633 K CA 2.090 58.325 56.287 -0.087 0.000 0.941 1633 K CB -0.906 31.593 32.500 -0.002 0.000 0.720 1633 K HN 0.697 nan 8.250 nan 0.000 0.449 1634 H N 0.480 119.544 119.070 -0.011 0.000 2.265 1634 H HA -0.135 4.421 4.556 0.001 0.000 0.293 1634 H C 1.854 177.180 175.328 -0.004 0.000 1.089 1634 H CA 1.981 58.025 56.048 -0.007 0.000 1.244 1634 H CB -1.299 28.459 29.762 -0.007 0.000 1.355 1634 H HN 0.116 nan 8.280 nan 0.000 0.485 1635 T N 1.326 115.630 114.554 -0.415 0.000 2.643 1635 T HA 0.171 4.522 4.350 0.001 0.000 0.264 1635 T C 1.257 175.887 174.700 -0.117 0.000 1.045 1635 T CA 1.978 63.965 62.100 -0.188 0.000 1.155 1635 T CB -0.849 67.865 68.868 -0.257 0.000 0.863 1635 T HN 0.939 nan 8.240 nan 0.000 0.420 1636 A N 0.686 123.423 122.820 -0.139 0.000 6.890 1636 A HA -0.169 4.152 4.320 0.001 0.000 0.242 1636 A C 0.851 178.420 177.584 -0.026 0.000 2.184 1636 A CA 1.309 53.308 52.037 -0.064 0.000 0.705 1636 A CB -1.049 17.928 19.000 -0.039 0.000 0.983 1636 A HN 0.532 nan 8.150 nan 0.000 0.384 1637 K N -1.763 118.638 120.400 0.001 0.000 1.183 1637 K HA 0.230 4.551 4.320 0.001 0.000 0.075 1637 K C 0.392 177.018 176.600 0.043 0.000 2.316 1637 K CA 0.929 57.226 56.287 0.017 0.000 0.936 1637 K CB -0.927 31.576 32.500 0.006 0.000 2.617 1637 K HN 2.589 nan 8.250 nan 0.000 0.349 1638 G N 0.299 109.144 108.800 0.076 0.000 2.321 1638 G HA2 0.366 4.327 3.960 0.001 0.000 0.296 1638 G HA3 0.366 4.327 3.960 0.001 0.000 0.296 1638 G C -1.373 173.680 174.900 0.255 0.000 1.287 1638 G CA -1.056 44.135 45.100 0.153 0.000 0.846 1638 G HN -0.043 nan 8.290 nan 0.000 0.508 1639 F N 0.460 120.392 119.950 -0.030 0.000 2.480 1639 F HA 0.449 4.977 4.527 0.001 0.000 0.319 1639 F C 1.630 177.408 175.800 -0.035 0.000 1.230 1639 F CA 0.218 58.198 58.000 -0.033 0.000 1.285 1639 F CB 0.810 39.789 39.000 -0.035 0.000 1.208 1639 F HN 0.556 nan 8.300 nan 0.000 0.579 1640 G N 1.190 110.056 108.800 0.110 0.000 2.451 1640 G HA2 0.355 4.316 3.960 0.001 0.000 0.303 1640 G HA3 0.355 4.316 3.960 0.001 0.000 0.303 1640 G C -2.268 172.671 174.900 0.065 0.000 1.166 1640 G CA -1.302 43.825 45.100 0.045 0.000 0.884 1640 G HN 0.288 nan 8.290 nan 0.000 0.514 1641 P HA -0.199 nan 4.420 nan 0.000 0.209 1641 P C 2.197 179.511 177.300 0.025 0.000 1.167 1641 P CA 1.128 64.241 63.100 0.022 0.000 0.941 1641 P CB 0.102 31.801 31.700 -0.001 0.000 0.787 1642 L N -1.597 119.630 121.223 0.007 0.000 2.079 1642 L HA -0.239 4.102 4.340 0.001 0.000 0.210 1642 L C 2.486 179.364 176.870 0.012 0.000 1.081 1642 L CA 1.691 56.531 54.840 0.000 0.000 0.752 1642 L CB -1.234 40.816 42.059 -0.014 0.000 0.896 1642 L HN -0.005 nan 8.230 nan 0.000 0.433 1643 A N 0.202 123.033 122.820 0.018 0.000 1.892 1643 A HA -0.251 4.070 4.320 0.001 0.000 0.218 1643 A C 2.539 180.210 177.584 0.144 0.000 1.188 1643 A CA 2.096 54.142 52.037 0.016 0.000 0.631 1643 A CB -0.755 18.201 19.000 -0.073 0.000 0.822 1643 A HN 0.432 nan 8.150 nan 0.000 0.447 1644 A N -0.559 122.396 122.820 0.226 0.000 1.898 1644 A HA -0.025 4.296 4.320 0.001 0.000 0.216 1644 A C 2.226 179.851 177.584 0.070 0.000 1.181 1644 A CA 1.521 53.683 52.037 0.209 0.000 0.620 1644 A CB -0.684 18.375 19.000 0.098 0.000 0.819 1644 A HN 0.718 nan 8.150 nan 0.000 0.442 1645 L N -0.302 120.941 121.223 0.033 0.000 1.990 1645 L HA -0.203 4.137 4.340 0.001 0.000 0.213 1645 L C 2.391 179.252 176.870 -0.015 0.000 1.072 1645 L CA 1.852 56.689 54.840 -0.006 0.000 0.755 1645 L CB -0.286 41.766 42.059 -0.012 0.000 0.889 1645 L HN 0.427 nan 8.230 nan 0.000 0.432 1646 L N -0.884 120.334 121.223 -0.007 0.000 2.131 1646 L HA -0.207 4.134 4.340 0.001 0.000 0.210 1646 L C 2.565 179.421 176.870 -0.023 0.000 1.092 1646 L CA 1.211 56.034 54.840 -0.028 0.000 0.759 1646 L CB -0.532 41.508 42.059 -0.033 0.000 0.903 1646 L HN 0.254 nan 8.230 nan 0.000 0.435 1647 S N -0.111 115.604 115.700 0.025 0.000 2.402 1647 S HA -0.096 4.375 4.470 0.001 0.000 0.229 1647 S C 2.027 176.614 174.600 -0.022 0.000 1.021 1647 S CA 1.075 59.296 58.200 0.036 0.000 0.974 1647 S CB -0.382 62.907 63.200 0.149 0.000 0.800 1647 S HN 0.619 nan 8.310 nan 0.000 0.484 1648 G N 1.841 110.620 108.800 -0.036 0.000 2.433 1648 G HA2 -0.141 3.820 3.960 0.001 0.000 0.216 1648 G HA3 -0.141 3.820 3.960 0.001 0.000 0.216 1648 G C 1.329 176.188 174.900 -0.069 0.000 1.186 1648 G CA 0.590 45.650 45.100 -0.066 0.000 0.779 1648 G HN 0.416 nan 8.290 nan 0.000 0.543 1649 L N 0.675 121.858 121.223 -0.066 0.000 1.978 1649 L HA -0.198 4.143 4.340 0.001 0.000 0.218 1649 L C 3.282 180.101 176.870 -0.085 0.000 1.075 1649 L CA 2.114 56.910 54.840 -0.073 0.000 0.767 1649 L CB -0.564 41.443 42.059 -0.087 0.000 0.890 1649 L HN 0.330 nan 8.230 nan 0.000 0.434 1650 A N -0.144 122.616 122.820 -0.101 0.000 1.869 1650 A HA -0.322 3.999 4.320 0.001 0.000 0.218 1650 A C 2.437 179.953 177.584 -0.113 0.000 1.203 1650 A CA 2.544 54.496 52.037 -0.142 0.000 0.638 1650 A CB -1.251 17.677 19.000 -0.119 0.000 0.831 1650 A HN 0.644 nan 8.150 nan 0.000 0.450 1651 A N -1.428 121.346 122.820 -0.076 0.000 1.986 1651 A HA -0.242 4.079 4.320 0.001 0.000 0.220 1651 A C 2.417 179.980 177.584 -0.034 0.000 1.171 1651 A CA 1.962 53.966 52.037 -0.056 0.000 0.640 1651 A CB -1.474 17.490 19.000 -0.061 0.000 0.811 1651 A HN 0.883 nan 8.150 nan 0.000 0.451 1652 c N -0.506 118.072 118.600 -0.037 0.000 2.436 1652 c HA -0.101 4.470 4.570 0.001 0.000 0.277 1652 c C 2.673 176.782 174.090 0.031 0.000 1.241 1652 c CA 1.474 57.797 56.329 -0.011 0.000 1.721 1652 c CB -1.151 41.347 42.510 -0.019 0.000 2.043 1652 c HN 0.658 nan 8.230 nan 0.000 0.472 1653 E N 0.826 121.041 120.200 0.026 0.000 2.033 1653 E HA -0.204 4.146 4.350 0.001 0.000 0.199 1653 E C 2.184 178.896 176.600 0.186 0.000 1.011 1653 E CA 1.579 58.044 56.400 0.108 0.000 0.815 1653 E CB -0.782 28.862 29.700 -0.095 0.000 0.755 1653 E HN 0.685 nan 8.360 nan 0.000 0.451 1654 L N 0.509 121.769 121.223 0.061 0.000 2.012 1654 L HA -0.215 4.126 4.340 0.001 0.000 0.210 1654 L C 2.687 179.642 176.870 0.141 0.000 1.073 1654 L CA 1.400 56.316 54.840 0.126 0.000 0.748 1654 L CB -0.856 41.223 42.059 0.034 0.000 0.891 1654 L HN 0.092 nan 8.230 nan 0.000 0.431 1655 A N 0.629 123.501 122.820 0.086 0.000 1.858 1655 A HA -0.242 4.078 4.320 0.001 0.000 0.216 1655 A C 2.486 180.134 177.584 0.107 0.000 1.190 1655 A CA 2.642 54.728 52.037 0.081 0.000 0.617 1655 A CB -1.094 17.934 19.000 0.047 0.000 0.827 1655 A HN 0.553 nan 8.150 nan 0.000 0.443 1656 T N -2.170 112.446 114.554 0.103 0.000 2.821 1656 T HA 0.063 4.413 4.350 0.001 0.000 0.267 1656 T C 1.930 176.718 174.700 0.147 0.000 1.046 1656 T CA 1.781 63.942 62.100 0.101 0.000 1.139 1656 T CB -0.624 68.273 68.868 0.048 0.000 0.871 1656 T HN 0.619 nan 8.240 nan 0.000 0.454 1657 A N 2.355 125.274 122.820 0.165 0.000 1.972 1657 A HA -0.098 4.223 4.320 0.001 0.000 0.219 1657 A C 2.392 180.207 177.584 0.385 0.000 1.169 1657 A CA 1.637 53.793 52.037 0.199 0.000 0.635 1657 A CB -0.941 18.189 19.000 0.216 0.000 0.810 1657 A HN 0.677 nan 8.150 nan 0.000 0.446 1658 N N -0.265 118.588 118.700 0.255 0.000 2.515 1658 N HA 0.031 4.772 4.740 0.001 0.000 0.185 1658 N C 1.320 176.929 175.510 0.165 0.000 1.109 1658 N CA 0.488 53.657 53.050 0.198 0.000 0.903 1658 N CB -0.032 38.538 38.487 0.139 0.000 0.969 1658 N HN 0.525 nan 8.380 nan 0.000 0.450 1659 L N -0.255 121.076 121.223 0.181 0.000 2.357 1659 L HA 0.166 4.507 4.340 0.001 0.000 0.211 1659 L C 1.965 178.946 176.870 0.185 0.000 1.075 1659 L CA 0.195 55.125 54.840 0.150 0.000 0.830 1659 L CB -0.014 42.121 42.059 0.127 0.000 0.996 1659 L HN 0.080 nan 8.230 nan 0.000 0.467 1660 M N -0.738 119.035 119.600 0.289 0.000 2.501 1660 M HA 0.103 4.583 4.480 0.001 0.000 0.261 1660 M C 2.480 178.944 176.300 0.273 0.000 1.129 1660 M CA 0.825 56.337 55.300 0.353 0.000 1.126 1660 M CB -0.969 31.984 32.600 0.588 0.000 1.359 1660 M HN 0.164 nan 8.290 nan 0.000 0.471 1661 A N 2.036 125.007 122.820 0.252 0.000 1.894 1661 A HA -0.197 4.124 4.320 0.001 0.000 0.220 1661 A C -0.255 177.233 177.584 -0.161 0.000 1.237 1661 A CA 2.163 54.096 52.037 -0.174 0.000 0.660 1661 A CB -2.280 16.650 19.000 -0.116 0.000 0.835 1661 A HN 0.277 nan 8.150 nan 0.000 0.461 1662 P HA -0.168 nan 4.420 nan 0.000 0.215 1662 P C 1.459 178.720 177.300 -0.065 0.000 1.163 1662 P CA 2.213 65.281 63.100 -0.054 0.000 0.894 1662 P CB -0.158 31.536 31.700 -0.011 0.000 0.791 1663 A N -1.749 121.048 122.820 -0.039 0.000 2.252 1663 A HA -0.033 4.288 4.320 0.001 0.000 0.207 1663 A C 1.722 179.238 177.584 -0.113 0.000 1.194 1663 A CA 1.100 53.105 52.037 -0.054 0.000 0.809 1663 A CB -0.599 18.391 19.000 -0.017 0.000 0.814 1663 A HN 0.014 nan 8.150 nan 0.000 0.482 1664 K N -1.674 118.634 120.400 -0.154 0.000 2.440 1664 K HA 0.339 4.660 4.320 0.001 0.000 0.207 1664 K C 0.069 176.528 176.600 -0.234 0.000 1.112 1664 K CA 0.005 56.161 56.287 -0.219 0.000 1.036 1664 K CB 0.230 32.588 32.500 -0.236 0.000 0.935 1664 K HN 0.444 nan 8.250 nan 0.000 0.564 1665 M N 0.939 120.416 119.600 -0.206 0.000 2.297 1665 M HA -0.242 4.239 4.480 0.001 0.000 0.200 1665 M C -1.012 175.148 176.300 -0.232 0.000 0.414 1665 M CA 0.396 55.589 55.300 -0.178 0.000 0.449 1665 M CB -1.203 31.323 32.600 -0.123 0.000 1.436 1665 M HN -0.107 nan 8.290 nan 0.000 0.912 1666 I N -0.188 120.165 120.570 -0.360 0.000 2.354 1666 I HA 0.414 4.585 4.170 0.001 0.000 0.292 1666 I C 0.768 176.718 176.117 -0.278 0.000 0.989 1666 I CA -0.238 60.812 61.300 -0.417 0.000 1.188 1666 I CB 1.966 39.429 38.000 -0.895 0.000 1.342 1666 I HN 0.229 nan 8.210 nan 0.000 0.457 1667 T N 6.803 121.259 114.554 -0.163 0.000 2.758 1667 T HA 0.689 5.039 4.350 0.001 0.000 0.285 1667 T C -0.371 174.294 174.700 -0.058 0.000 0.981 1667 T CA -0.462 61.582 62.100 -0.093 0.000 0.965 1667 T CB 0.048 68.884 68.868 -0.053 0.000 0.927 1667 T HN 0.327 nan 8.240 nan 0.000 0.448 1668 I N 4.819 125.369 120.570 -0.034 0.000 2.359 1668 I HA 0.365 4.535 4.170 0.001 0.000 0.294 1668 I C 0.541 176.677 176.117 0.032 0.000 0.987 1668 I CA -0.870 60.439 61.300 0.016 0.000 1.225 1668 I CB 1.637 39.666 38.000 0.048 0.000 1.366 1668 I HN 0.726 nan 8.210 nan 0.000 0.466 1669 N N 3.674 122.407 118.700 0.054 0.000 2.348 1669 N HA 0.149 4.889 4.740 0.001 0.000 0.183 1669 N C -0.585 174.941 175.510 0.026 0.000 1.094 1669 N CA 0.202 53.281 53.050 0.047 0.000 0.885 1669 N CB 0.524 39.052 38.487 0.068 0.000 1.065 1669 N HN 0.345 nan 8.380 nan 0.000 0.472 1670 K N 0.661 121.077 120.400 0.026 0.000 2.557 1670 K HA 0.386 4.707 4.320 0.001 0.000 0.257 1670 K C -1.819 174.775 176.600 -0.009 0.000 0.933 1670 K CA -0.276 55.967 56.287 -0.073 0.000 0.820 1670 K CB 2.367 34.661 32.500 -0.343 0.000 1.330 1670 K HN -0.078 nan 8.250 nan 0.000 0.432 1671 L N 3.701 124.925 121.223 0.002 0.000 2.472 1671 L HA 0.639 4.980 4.340 0.001 0.000 0.260 1671 L C -1.790 175.101 176.870 0.035 0.000 0.963 1671 L CA -1.129 53.761 54.840 0.083 0.000 0.829 1671 L CB 1.982 44.136 42.059 0.157 0.000 1.348 1671 L HN 0.671 nan 8.230 nan 0.000 0.408 1672 L N 2.525 123.771 121.223 0.038 0.000 2.794 1672 L HA 0.712 5.052 4.340 0.001 0.000 0.261 1672 L C -1.499 175.313 176.870 -0.097 0.000 0.989 1672 L CA -0.635 54.186 54.840 -0.032 0.000 0.900 1672 L CB 1.871 43.906 42.059 -0.040 0.000 1.473 1672 L HN 0.709 nan 8.230 nan 0.000 0.414 1673 M N 2.501 122.000 119.600 -0.167 0.000 2.433 1673 M HA 0.529 5.010 4.480 0.001 0.000 0.290 1673 M C -2.145 174.052 176.300 -0.173 0.000 1.173 1673 M CA -0.423 54.708 55.300 -0.282 0.000 0.905 1673 M CB 2.144 34.413 32.600 -0.552 0.000 1.692 1673 M HN 0.971 nan 8.290 nan 0.000 0.462 1674 N N 3.724 122.356 118.700 -0.113 0.000 2.372 1674 N HA 0.569 5.310 4.740 0.001 0.000 0.291 1674 N C -2.179 173.298 175.510 -0.054 0.000 1.024 1674 N CA -0.215 52.816 53.050 -0.031 0.000 0.873 1674 N CB 1.880 40.416 38.487 0.081 0.000 1.206 1674 N HN 0.554 nan 8.380 nan 0.000 0.486 1675 V N 2.118 121.991 119.914 -0.069 0.000 2.555 1675 V HA 0.561 4.682 4.120 0.001 0.000 0.302 1675 V C 0.106 176.168 176.094 -0.053 0.000 1.038 1675 V CA -0.640 61.616 62.300 -0.073 0.000 0.887 1675 V CB 1.534 33.301 31.823 -0.094 0.000 0.991 1675 V HN 0.864 nan 8.190 nan 0.000 0.434 1676 T N 0.750 115.278 114.554 -0.043 0.000 2.912 1676 T HA 0.903 5.253 4.350 0.001 0.000 0.299 1676 T C -0.292 174.388 174.700 -0.033 0.000 1.052 1676 T CA -0.263 61.815 62.100 -0.037 0.000 0.996 1676 T CB 2.036 70.886 68.868 -0.029 0.000 1.070 1676 T HN 1.187 nan 8.240 nan 0.000 0.465 1677 G N 0.513 109.295 108.800 -0.030 0.000 2.682 1677 G HA2 0.783 4.744 3.960 0.001 0.000 0.290 1677 G HA3 0.783 4.744 3.960 0.001 0.000 0.290 1677 G C -1.079 173.812 174.900 -0.014 0.000 1.425 1677 G CA -0.451 44.637 45.100 -0.020 0.000 0.807 1677 G HN 1.613 nan 8.290 nan 0.000 0.482 1678 S N -1.136 114.563 115.700 -0.002 0.000 2.588 1678 S HA 0.879 5.350 4.470 0.001 0.000 0.269 1678 S C -0.833 173.774 174.600 0.011 0.000 1.157 1678 S CA -0.902 57.298 58.200 0.000 0.000 0.824 1678 S CB 2.415 65.616 63.200 0.001 0.000 1.126 1678 S HN 1.508 nan 8.310 nan 0.000 0.464 1679 R N -0.252 120.250 120.500 0.003 0.000 2.710 1679 R HA 0.735 5.076 4.340 0.001 0.000 0.270 1679 R C -1.621 174.675 176.300 -0.007 0.000 1.021 1679 R CA -0.843 55.253 56.100 -0.006 0.000 0.889 1679 R CB 1.194 31.472 30.300 -0.037 0.000 1.243 1679 R HN 0.541 nan 8.270 nan 0.000 0.464 1680 S N 0.521 116.208 115.700 -0.023 0.000 2.480 1680 S HA 0.175 4.645 4.470 0.001 0.000 0.286 1680 S C 0.952 175.553 174.600 0.002 0.000 1.180 1680 S CA -0.335 57.852 58.200 -0.022 0.000 1.075 1680 S CB 1.709 64.880 63.200 -0.047 0.000 0.996 1680 S HN 0.708 nan 8.310 nan 0.000 0.487 1681 T N -0.389 114.185 114.554 0.035 0.000 2.937 1681 T HA 0.027 4.377 4.350 0.001 0.000 0.260 1681 T C 0.678 175.453 174.700 0.125 0.000 1.051 1681 T CA 0.601 62.757 62.100 0.094 0.000 1.141 1681 T CB -0.218 68.685 68.868 0.059 0.000 0.879 1681 T HN 0.430 nan 8.240 nan 0.000 0.459 1682 N N 2.993 121.722 118.700 0.048 0.000 2.904 1682 N HA 0.367 5.107 4.740 0.001 0.000 0.257 1682 N C -2.817 172.668 175.510 -0.042 0.000 1.363 1682 N CA -1.908 51.165 53.050 0.038 0.000 0.856 1682 N CB 0.901 39.410 38.487 0.035 0.000 1.166 1682 N HN 0.323 nan 8.380 nan 0.000 0.499 1683 P HA 0.320 nan 4.420 nan 0.000 0.279 1683 P C 0.014 177.214 177.300 -0.166 0.000 1.252 1683 P CA -0.286 62.689 63.100 -0.209 0.000 0.811 1683 P CB 1.681 33.136 31.700 -0.408 0.000 1.035 1684 T N -1.207 113.282 114.554 -0.108 0.000 3.040 1684 T HA -0.021 4.330 4.350 0.001 0.000 0.252 1684 T C 1.212 175.868 174.700 -0.073 0.000 1.064 1684 T CA 0.633 62.692 62.100 -0.068 0.000 1.110 1684 T CB -0.236 68.608 68.868 -0.040 0.000 0.921 1684 T HN 0.408 nan 8.240 nan 0.000 0.480 1685 D N 1.620 121.969 120.400 -0.086 0.000 2.097 1685 D HA -0.012 4.629 4.640 0.001 0.000 0.195 1685 D C 1.877 178.139 176.300 -0.065 0.000 0.989 1685 D CA 1.751 55.717 54.000 -0.056 0.000 0.827 1685 D CB -0.183 40.606 40.800 -0.019 0.000 0.966 1685 D HN 0.573 nan 8.370 nan 0.000 0.456 1686 G N 0.015 108.702 108.800 -0.187 0.000 2.175 1686 G HA2 -0.242 3.718 3.960 0.001 0.000 0.182 1686 G HA3 -0.242 3.718 3.960 0.001 0.000 0.182 1686 G C -0.224 174.549 174.900 -0.213 0.000 1.003 1686 G CA -0.081 44.912 45.100 -0.179 0.000 0.666 1686 G HN 0.340 nan 8.290 nan 0.000 0.506 1687 Y N 1.045 121.115 120.300 -0.383 0.000 2.404 1687 Y HA 0.648 5.198 4.550 0.001 0.000 0.344 1687 Y C 0.549 176.224 175.900 -0.374 0.000 0.970 1687 Y CA -1.542 56.420 58.100 -0.228 0.000 1.180 1687 Y CB 0.337 38.720 38.460 -0.128 0.000 1.138 1687 Y HN -0.003 nan 8.280 nan 0.000 0.510 1688 F N 2.955 122.593 119.950 -0.520 0.000 2.721 1688 F HA 0.335 4.863 4.527 0.001 0.000 0.301 1688 F C 1.625 177.054 175.800 -0.618 0.000 1.096 1688 F CA 0.140 57.883 58.000 -0.427 0.000 1.308 1688 F CB -0.030 38.837 39.000 -0.222 0.000 1.086 1688 F HN 0.651 nan 8.300 nan 0.000 0.587 1689 G N 0.716 108.886 108.800 -1.049 0.000 2.653 1689 G HA2 0.334 4.294 3.960 0.001 0.000 0.265 1689 G HA3 0.334 4.294 3.960 0.001 0.000 0.265 1689 G C -0.204 174.418 174.900 -0.463 0.000 1.237 1689 G CA -0.676 44.004 45.100 -0.700 0.000 0.946 1689 G HN 0.051 nan 8.290 nan 0.000 0.522 1690 L N 0.331 121.530 121.223 -0.041 0.000 2.534 1690 L HA 0.134 4.475 4.340 0.001 0.000 0.271 1690 L C 1.856 178.897 176.870 0.287 0.000 1.178 1690 L CA -0.044 54.847 54.840 0.085 0.000 0.907 1690 L CB 0.714 42.806 42.059 0.054 0.000 1.164 1690 L HN 0.632 nan 8.230 nan 0.000 0.482 1691 R N 1.608 122.256 120.500 0.248 0.000 2.173 1691 R HA 0.078 4.418 4.340 0.001 0.000 0.208 1691 R C 0.301 176.652 176.300 0.085 0.000 1.035 1691 R CA 0.566 56.801 56.100 0.224 0.000 1.004 1691 R CB 0.343 30.742 30.300 0.164 0.000 0.917 1691 R HN 0.631 nan 8.270 nan 0.000 0.462 1692 E N 0.494 120.730 120.200 0.060 0.000 2.321 1692 E HA 0.261 4.611 4.350 0.001 0.000 0.278 1692 E C -1.728 174.876 176.600 0.007 0.000 0.902 1692 E CA -0.598 55.816 56.400 0.023 0.000 0.758 1692 E CB 1.862 31.570 29.700 0.014 0.000 1.213 1692 E HN -0.117 nan 8.360 nan 0.000 0.426 1693 I N 3.916 124.480 120.570 -0.010 0.000 2.569 1693 I HA 0.445 4.616 4.170 0.001 0.000 0.290 1693 I C -1.869 174.230 176.117 -0.030 0.000 1.088 1693 I CA -0.633 60.649 61.300 -0.030 0.000 1.047 1693 I CB 1.638 39.605 38.000 -0.054 0.000 1.237 1693 I HN 0.605 nan 8.210 nan 0.000 0.421 1694 N N 8.355 127.039 118.700 -0.026 0.000 2.443 1694 N HA 0.447 5.188 4.740 0.001 0.000 0.269 1694 N C -1.090 174.412 175.510 -0.014 0.000 0.985 1694 N CA -0.425 52.621 53.050 -0.006 0.000 0.921 1694 N CB 2.546 41.035 38.487 0.003 0.000 1.195 1694 N HN 0.515 nan 8.380 nan 0.000 0.492 1695 L N 2.233 123.454 121.223 -0.003 0.000 2.272 1695 L HA 0.296 4.637 4.340 0.001 0.000 0.289 1695 L C 0.375 177.257 176.870 0.019 0.000 1.032 1695 L CA -0.520 54.282 54.840 -0.064 0.000 0.810 1695 L CB 0.932 42.933 42.059 -0.098 0.000 1.205 1695 L HN 0.441 nan 8.230 nan 0.000 0.422 1696 H N 3.373 122.364 119.070 -0.133 0.000 2.551 1696 H HA 0.235 4.792 4.556 0.001 0.000 0.321 1696 H C -1.520 173.768 175.328 -0.067 0.000 1.028 1696 H CA -0.754 55.277 56.048 -0.028 0.000 1.215 1696 H CB 0.922 30.682 29.762 -0.002 0.000 1.414 1696 H HN 0.516 nan 8.280 nan 0.000 0.480 1697 W N 3.720 124.817 121.300 -0.338 0.000 2.376 1697 W HA 0.256 4.916 4.660 0.001 0.000 0.322 1697 W C 0.120 176.360 176.519 -0.465 0.000 1.160 1697 W CA -0.599 56.562 57.345 -0.307 0.000 1.218 1697 W CB 0.946 30.345 29.460 -0.102 0.000 1.205 1697 W HN 0.620 nan 8.180 nan 0.000 0.559 1698 E N 3.944 124.146 120.200 0.004 0.000 2.580 1698 E HA 0.326 4.677 4.350 0.001 0.000 0.248 1698 E C -1.267 175.453 176.600 0.200 0.000 1.018 1698 E CA -0.267 56.160 56.400 0.045 0.000 0.775 1698 E CB 0.269 29.983 29.700 0.023 0.000 1.378 1698 E HN 0.417 nan 8.360 nan 0.000 0.401 1699 I N 2.933 123.625 120.570 0.203 0.000 2.353 1699 I HA 0.284 4.455 4.170 0.001 0.000 0.293 1699 I C -0.402 175.844 176.117 0.214 0.000 0.992 1699 I CA -1.000 60.424 61.300 0.207 0.000 1.268 1699 I CB 0.997 39.073 38.000 0.126 0.000 1.387 1699 I HN 0.456 nan 8.210 nan 0.000 0.478 1700 H N 3.729 122.798 119.070 -0.002 0.000 2.700 1700 H HA 0.452 5.009 4.556 0.001 0.000 0.269 1700 H C -0.408 174.904 175.328 -0.026 0.000 1.222 1700 H CA -0.238 55.794 56.048 -0.027 0.000 1.254 1700 H CB 0.979 30.741 29.762 -0.000 0.000 1.413 1700 H HN 0.524 nan 8.280 nan 0.000 0.507 1701 S N 3.292 118.990 115.700 -0.004 0.000 2.536 1701 S HA 0.355 4.825 4.470 0.001 0.000 0.287 1701 S C -2.151 172.487 174.600 0.063 0.000 1.101 1701 S CA -1.706 56.500 58.200 0.009 0.000 0.950 1701 S CB 1.664 64.854 63.200 -0.017 0.000 1.056 1701 S HN 0.316 nan 8.310 nan 0.000 0.481 1702 P HA 0.064 nan 4.420 nan 0.000 0.245 1702 P C -0.233 177.145 177.300 0.130 0.000 1.212 1702 P CA 0.026 63.219 63.100 0.154 0.000 0.774 1702 P CB -0.140 31.598 31.700 0.062 0.000 0.999 1703 N N 0.824 119.577 118.700 0.089 0.000 2.444 1703 N HA 0.082 4.823 4.740 0.001 0.000 0.255 1703 N C 0.717 176.310 175.510 0.139 0.000 1.255 1703 N CA 0.172 53.251 53.050 0.048 0.000 0.933 1703 N CB 0.751 39.218 38.487 -0.034 0.000 1.143 1703 N HN 0.143 nan 8.380 nan 0.000 0.453 1704 S N 0.279 116.022 115.700 0.071 0.000 2.600 1704 S HA 0.074 4.545 4.470 0.001 0.000 0.265 1704 S C 1.030 175.680 174.600 0.083 0.000 1.325 1704 S CA -0.424 57.827 58.200 0.084 0.000 1.002 1704 S CB 1.030 64.243 63.200 0.022 0.000 0.921 1704 S HN 0.519 nan 8.310 nan 0.000 0.554 1705 E N 0.938 121.192 120.200 0.091 0.000 2.021 1705 E HA -0.193 4.158 4.350 0.001 0.000 0.200 1705 E C 2.304 178.924 176.600 0.033 0.000 1.015 1705 E CA 1.953 58.390 56.400 0.062 0.000 0.824 1705 E CB -0.955 28.780 29.700 0.059 0.000 0.762 1705 E HN 0.986 nan 8.360 nan 0.000 0.454 1706 T N -0.421 114.148 114.554 0.026 0.000 2.778 1706 T HA -0.221 4.130 4.350 0.001 0.000 0.269 1706 T C 1.713 176.421 174.700 0.013 0.000 1.050 1706 T CA 1.567 63.676 62.100 0.015 0.000 1.137 1706 T CB -0.319 68.555 68.868 0.009 0.000 0.860 1706 T HN 0.169 nan 8.240 nan 0.000 0.468 1707 E N 0.636 120.841 120.200 0.009 0.000 2.015 1707 E HA -0.031 4.320 4.350 0.001 0.000 0.191 1707 E C 2.299 178.913 176.600 0.024 0.000 0.991 1707 E CA 1.086 57.484 56.400 -0.003 0.000 0.802 1707 E CB -0.151 29.532 29.700 -0.028 0.000 0.759 1707 E HN 0.338 nan 8.360 nan 0.000 0.447 1708 I N 1.592 122.175 120.570 0.023 0.000 2.208 1708 I HA -0.260 3.911 4.170 0.001 0.000 0.245 1708 I C 2.351 178.485 176.117 0.028 0.000 1.097 1708 I CA 1.309 62.637 61.300 0.047 0.000 1.363 1708 I CB -1.004 37.001 38.000 0.008 0.000 1.051 1708 I HN 0.099 nan 8.210 nan 0.000 0.413 1709 K N 1.498 121.902 120.400 0.006 0.000 2.009 1709 K HA -0.207 4.114 4.320 0.001 0.000 0.210 1709 K C 1.937 178.529 176.600 -0.012 0.000 1.049 1709 K CA 1.722 58.000 56.287 -0.015 0.000 0.929 1709 K CB -0.179 32.324 32.500 0.003 0.000 0.714 1709 K HN 0.417 nan 8.250 nan 0.000 0.440 1710 E N -0.555 119.658 120.200 0.022 0.000 2.077 1710 E HA -0.185 4.166 4.350 0.001 0.000 0.193 1710 E C 2.010 178.657 176.600 0.079 0.000 0.989 1710 E CA 1.197 57.620 56.400 0.038 0.000 0.800 1710 E CB -0.310 29.410 29.700 0.033 0.000 0.746 1710 E HN 0.345 nan 8.360 nan 0.000 0.452 1711 F N 1.585 121.483 119.950 -0.086 0.000 2.065 1711 F HA -0.265 4.263 4.527 0.001 0.000 0.298 1711 F C 2.155 177.910 175.800 -0.075 0.000 1.112 1711 F CA 1.344 59.291 58.000 -0.089 0.000 1.212 1711 F CB -0.031 38.889 39.000 -0.133 0.000 0.975 1711 F HN -0.079 nan 8.300 nan 0.000 0.476 1712 I N 0.436 120.797 120.570 -0.349 0.000 2.226 1712 I HA -0.323 3.848 4.170 0.001 0.000 0.245 1712 I C 1.865 177.780 176.117 -0.337 0.000 1.100 1712 I CA 1.506 62.442 61.300 -0.607 0.000 1.374 1712 I CB -0.657 36.930 38.000 -0.690 0.000 1.057 1712 I HN 0.172 nan 8.210 nan 0.000 0.413 1713 D N 0.557 120.860 120.400 -0.161 0.000 2.182 1713 D HA -0.234 4.406 4.640 0.001 0.000 0.201 1713 D C 1.892 178.137 176.300 -0.092 0.000 0.986 1713 D CA 1.300 55.243 54.000 -0.095 0.000 0.847 1713 D CB -0.370 40.414 40.800 -0.026 0.000 0.942 1713 D HN 0.313 nan 8.370 nan 0.000 0.467 1714 F N 1.130 120.952 119.950 -0.214 0.000 2.084 1714 F HA -0.206 4.321 4.527 0.001 0.000 0.296 1714 F C 2.236 177.890 175.800 -0.243 0.000 1.111 1714 F CA 1.014 58.903 58.000 -0.186 0.000 1.224 1714 F CB -0.087 38.832 39.000 -0.135 0.000 0.991 1714 F HN -0.218 nan 8.300 nan 0.000 0.471 1715 V N -0.530 119.202 119.914 -0.302 0.000 2.490 1715 V HA -0.285 3.836 4.120 0.001 0.000 0.250 1715 V C 2.305 178.247 176.094 -0.253 0.000 1.061 1715 V CA 2.060 64.159 62.300 -0.335 0.000 1.064 1715 V CB -0.893 30.654 31.823 -0.460 0.000 0.670 1715 V HN 0.343 nan 8.190 nan 0.000 0.461 1716 S N -0.652 114.876 115.700 -0.287 0.000 2.428 1716 S HA -0.082 4.389 4.470 0.001 0.000 0.230 1716 S C 1.814 176.093 174.600 -0.535 0.000 1.014 1716 S CA 0.944 58.851 58.200 -0.488 0.000 0.957 1716 S CB -0.121 62.789 63.200 -0.484 0.000 0.784 1716 S HN 0.638 nan 8.310 nan 0.000 0.499 1717 K N 0.130 120.305 120.400 -0.375 0.000 2.379 1717 K HA 0.222 4.542 4.320 0.001 0.000 0.194 1717 K C 2.032 178.446 176.600 -0.310 0.000 1.031 1717 K CA 0.172 56.280 56.287 -0.299 0.000 1.037 1717 K CB 0.204 32.554 32.500 -0.250 0.000 0.824 1717 K HN -0.028 nan 8.250 nan 0.000 0.516 1718 R N 0.939 121.206 120.500 -0.388 0.000 2.087 1718 R HA 0.069 4.410 4.340 0.001 0.000 0.213 1718 R C 0.500 176.701 176.300 -0.165 0.000 1.137 1718 R CA 0.232 56.123 56.100 -0.348 0.000 1.022 1718 R CB -0.315 29.664 30.300 -0.535 0.000 0.920 1718 R HN 0.251 nan 8.270 nan 0.000 0.451 1719 c N 3.126 121.661 118.600 -0.109 0.000 2.517 1719 c HA 0.113 4.684 4.570 0.001 0.000 0.403 1719 c C -1.245 172.847 174.090 0.003 0.000 1.467 1719 c CA -1.565 54.755 56.329 -0.015 0.000 1.542 1719 c CB 0.550 43.091 42.510 0.050 0.000 2.482 1719 c HN 0.403 nan 8.230 nan 0.000 0.610 1720 P HA -0.107 nan 4.420 nan 0.000 0.215 1720 P C 1.742 179.051 177.300 0.014 0.000 1.153 1720 P CA 2.898 66.002 63.100 0.007 0.000 0.853 1720 P CB -0.054 31.652 31.700 0.011 0.000 0.788 1721 A N -0.523 122.299 122.820 0.003 0.000 1.859 1721 A HA -0.303 4.018 4.320 0.001 0.000 0.217 1721 A C 2.386 179.994 177.584 0.039 0.000 1.198 1721 A CA 2.045 54.078 52.037 -0.006 0.000 0.629 1721 A CB -2.028 16.954 19.000 -0.030 0.000 0.830 1721 A HN 0.213 nan 8.150 nan 0.000 0.446 1722 H N -0.003 119.052 119.070 -0.026 0.000 2.352 1722 H HA -0.125 4.431 4.556 0.001 0.000 0.299 1722 H C 2.023 177.342 175.328 -0.015 0.000 1.097 1722 H CA 2.014 58.054 56.048 -0.013 0.000 1.311 1722 H CB -0.338 29.424 29.762 0.000 0.000 1.377 1722 H HN 0.539 nan 8.280 nan 0.000 0.504 1723 N N -0.781 118.014 118.700 0.159 0.000 2.188 1723 N HA -0.108 4.633 4.740 0.001 0.000 0.184 1723 N C 1.805 177.352 175.510 0.063 0.000 1.018 1723 N CA 1.922 55.022 53.050 0.083 0.000 0.858 1723 N CB -0.041 38.457 38.487 0.019 0.000 0.989 1723 N HN 0.300 nan 8.380 nan 0.000 0.426 1724 T N 0.555 115.136 114.554 0.044 0.000 2.643 1724 T HA -0.090 4.261 4.350 0.001 0.000 0.264 1724 T C 1.884 176.599 174.700 0.025 0.000 1.045 1724 T CA 0.949 63.064 62.100 0.025 0.000 1.155 1724 T CB -0.480 68.394 68.868 0.009 0.000 0.863 1724 T HN 0.152 nan 8.240 nan 0.000 0.420 1725 L N 0.910 122.141 121.223 0.014 0.000 2.191 1725 L HA -0.076 4.265 4.340 0.001 0.000 0.212 1725 L C 2.978 179.853 176.870 0.009 0.000 1.103 1725 L CA 0.773 55.610 54.840 -0.005 0.000 0.769 1725 L CB -0.542 41.480 42.059 -0.061 0.000 0.908 1725 L HN 0.178 nan 8.230 nan 0.000 0.438 1726 Q N 0.354 120.188 119.800 0.057 0.000 2.234 1726 Q HA -0.139 4.202 4.340 0.001 0.000 0.206 1726 Q C 1.962 177.987 176.000 0.043 0.000 0.980 1726 Q CA 1.590 57.444 55.803 0.086 0.000 0.869 1726 Q CB -0.250 28.579 28.738 0.151 0.000 0.912 1726 Q HN 0.520 nan 8.270 nan 0.000 0.436 1727 G N -0.867 107.951 108.800 0.030 0.000 3.233 1727 G HA2 0.177 4.138 3.960 0.001 0.000 0.227 1727 G HA3 0.177 4.138 3.960 0.001 0.000 0.227 1727 G C 1.347 176.249 174.900 0.004 0.000 1.175 1727 G CA 0.118 45.227 45.100 0.016 0.000 0.781 1727 G HN 0.169 nan 8.290 nan 0.000 0.542 1728 V N 1.021 120.935 119.914 0.001 0.000 2.223 1728 V HA -0.147 3.974 4.120 0.001 0.000 0.244 1728 V C 2.421 178.480 176.094 -0.058 0.000 1.045 1728 V CA 2.599 64.891 62.300 -0.013 0.000 1.000 1728 V CB -0.329 31.497 31.823 0.003 0.000 0.635 1728 V HN 0.967 nan 8.190 nan 0.000 0.445 1729 S N -1.690 113.966 115.700 -0.072 0.000 1.670 1729 S HA -0.326 4.144 4.470 0.001 0.000 0.245 1729 S C 1.036 175.535 174.600 -0.168 0.000 0.926 1729 S CA 1.331 59.473 58.200 -0.097 0.000 1.287 1729 S CB -1.623 61.526 63.200 -0.084 0.000 1.553 1729 S HN 0.629 nan 8.310 nan 0.000 0.527 1730 Q N 0.533 120.158 119.800 -0.292 0.000 2.282 1730 Q HA 0.548 4.889 4.340 0.001 0.000 0.206 1730 Q C -0.086 175.678 176.000 -0.394 0.000 0.878 1730 Q CA 0.408 55.893 55.803 -0.529 0.000 0.944 1730 Q CB 0.933 28.970 28.738 -1.168 0.000 1.100 1730 Q HN 0.636 nan 8.270 nan 0.000 0.509 1731 L N 0.370 121.484 121.223 -0.181 0.000 2.362 1731 L HA 0.471 4.812 4.340 0.001 0.000 0.271 1731 L C -1.350 175.498 176.870 -0.037 0.000 1.002 1731 L CA -0.553 54.263 54.840 -0.041 0.000 0.818 1731 L CB 1.782 43.858 42.059 0.028 0.000 1.298 1731 L HN -0.221 nan 8.230 nan 0.000 0.420 1732 K N 5.903 126.294 120.400 -0.016 0.000 2.535 1732 K HA 0.521 4.842 4.320 0.001 0.000 0.253 1732 K C -1.447 175.150 176.600 -0.005 0.000 0.953 1732 K CA -0.485 55.796 56.287 -0.010 0.000 0.863 1732 K CB 0.842 33.337 32.500 -0.008 0.000 1.111 1732 K HN 0.747 nan 8.250 nan 0.000 0.431 1733 I N 3.961 124.528 120.570 -0.005 0.000 2.371 1733 I HA 0.159 4.329 4.170 0.001 0.000 0.290 1733 I C -0.141 175.997 176.117 0.035 0.000 1.028 1733 I CA -0.694 60.596 61.300 -0.015 0.000 1.345 1733 I CB 0.909 38.862 38.000 -0.079 0.000 1.407 1733 I HN 0.499 nan 8.210 nan 0.000 0.501 1734 N N 6.353 125.075 118.700 0.037 0.000 2.372 1734 N HA 0.513 5.253 4.740 0.001 0.000 0.291 1734 N C -0.909 174.665 175.510 0.106 0.000 1.024 1734 N CA -0.400 52.690 53.050 0.066 0.000 0.873 1734 N CB 2.721 41.235 38.487 0.046 0.000 1.206 1734 N HN 0.192 nan 8.380 nan 0.000 0.486 1735 V N 1.961 121.965 119.914 0.150 0.000 2.680 1735 V HA 0.613 4.734 4.120 0.001 0.000 0.309 1735 V C -0.167 176.056 176.094 0.215 0.000 1.052 1735 V CA -0.969 61.467 62.300 0.227 0.000 0.908 1735 V CB 1.917 33.917 31.823 0.296 0.000 1.001 1735 V HN 0.828 nan 8.190 nan 0.000 0.431 1736 N N 1.993 120.868 118.700 0.292 0.000 2.710 1736 N HA 0.693 5.434 4.740 0.001 0.000 0.257 1736 N C -1.812 173.930 175.510 0.386 0.000 1.327 1736 N CA -0.509 52.702 53.050 0.269 0.000 0.861 1736 N CB 2.670 41.286 38.487 0.216 0.000 1.532 1736 N HN 0.650 nan 8.380 nan 0.000 0.499 1737 V N -0.675 119.414 119.914 0.292 0.000 3.078 1737 V HA 0.741 4.862 4.120 0.001 0.000 0.311 1737 V C -1.268 174.951 176.094 0.209 0.000 1.138 1737 V CA -0.169 62.285 62.300 0.256 0.000 1.007 1737 V CB 2.227 34.126 31.823 0.125 0.000 1.045 1737 V HN 0.874 nan 8.190 nan 0.000 0.432 1738 T N 5.849 120.497 114.554 0.157 0.000 2.864 1738 T HA 0.440 4.791 4.350 0.001 0.000 0.299 1738 T C -0.714 174.007 174.700 0.035 0.000 1.011 1738 T CA -0.107 62.075 62.100 0.137 0.000 0.975 1738 T CB 0.813 69.823 68.868 0.236 0.000 0.962 1738 T HN 0.667 nan 8.240 nan 0.000 0.448 1739 L N 5.046 126.249 121.223 -0.033 0.000 2.260 1739 L HA 0.578 4.918 4.340 0.001 0.000 0.289 1739 L C -0.801 175.884 176.870 -0.307 0.000 1.057 1739 L CA -0.558 54.183 54.840 -0.165 0.000 0.811 1739 L CB 0.619 42.572 42.059 -0.177 0.000 1.184 1739 L HN 0.365 nan 8.230 nan 0.000 0.429 1740 V N 4.678 124.350 119.914 -0.403 0.000 2.313 1740 V HA 0.354 4.475 4.120 0.001 0.000 0.278 1740 V C 0.235 176.037 176.094 -0.487 0.000 1.017 1740 V CA -0.830 61.168 62.300 -0.503 0.000 0.823 1740 V CB 0.874 32.168 31.823 -0.881 0.000 1.010 1740 V HN 0.634 nan 8.190 nan 0.000 0.443 1741 H N 0.000 118.989 119.070 -0.134 0.000 2.539 1741 H HA 0.000 4.557 4.556 0.001 0.000 0.296 1741 H CA 0.000 56.002 56.048 -0.076 0.000 1.023 1741 H CB 0.000 29.735 29.762 -0.046 0.000 1.292 1741 H HN 0.000 nan 8.280 nan 0.000 0.496