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 1u5p_1_A DATA FIRST_RESID 1662 DATA SEQUENCE ANKQQNFNTG IKDFDFWLSE VEALLASEDY GKDLASVNNL LKKHQLLEAD DATA SEQUENCE ISAHEDRLKD LNSQADSLMT SSAFDTSQVK DKRETINGRF QRIKSMAAAR DATA SEQUENCE RAKLNESHRL HQFFRDMDDE ESWIKEKKLL VSSEDYGRDL TGVQNLRKKH DATA SEQUENCE KRLEAELAAH EPAIQGVLDT GKKLSDDNTI GKEEIQQRLA QFVDHWKELK DATA SEQUENCE QLAAARGQRL E 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 1662 A HA 0.000 nan 4.320 nan 0.000 0.244 1662 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1662 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1662 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 1663 N N 0.698 119.391 118.700 -0.012 0.000 2.327 1663 N HA 0.296 5.036 4.740 0.000 0.000 0.257 1663 N C 0.504 176.008 175.510 -0.009 0.000 1.281 1663 N CA 0.190 53.230 53.050 -0.015 0.000 0.942 1663 N CB 0.308 38.777 38.487 -0.030 0.000 1.199 1663 N HN 0.632 nan 8.380 nan 0.000 0.532 1664 K N -0.696 119.699 120.400 -0.008 0.000 2.148 1664 K HA -0.104 4.216 4.320 0.000 0.000 0.204 1664 K C 1.776 178.384 176.600 0.013 0.000 1.050 1664 K CA 1.248 57.540 56.287 0.009 0.000 0.942 1664 K CB -0.121 32.382 32.500 0.006 0.000 0.724 1664 K HN 0.557 nan 8.250 nan 0.000 0.446 1665 Q N 0.665 120.427 119.800 -0.063 0.000 2.050 1665 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 1665 Q C 2.123 178.127 176.000 0.008 0.000 0.980 1665 Q CA 1.476 57.216 55.803 -0.105 0.000 0.840 1665 Q CB -0.059 28.471 28.738 -0.346 0.000 0.898 1665 Q HN 0.372 nan 8.270 nan 0.000 0.424 1666 Q N 0.356 120.148 119.800 -0.014 0.000 2.079 1666 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 1666 Q C 1.767 177.785 176.000 0.031 0.000 0.974 1666 Q CA 1.281 57.085 55.803 0.002 0.000 0.840 1666 Q CB -0.103 28.627 28.738 -0.013 0.000 0.898 1666 Q HN 0.322 nan 8.270 nan 0.000 0.430 1667 N N -0.030 118.698 118.700 0.047 0.000 2.120 1667 N HA -0.178 4.563 4.740 0.000 0.000 0.188 1667 N C 1.364 176.933 175.510 0.098 0.000 1.024 1667 N CA 0.886 53.970 53.050 0.057 0.000 0.852 1667 N CB -0.095 38.423 38.487 0.052 0.000 1.003 1667 N HN 0.156 nan 8.380 nan 0.000 0.424 1668 F N 1.272 121.207 119.950 -0.025 0.000 2.134 1668 F HA -0.077 4.450 4.527 0.000 0.000 0.299 1668 F C 1.938 177.736 175.800 -0.003 0.000 1.097 1668 F CA 1.257 59.247 58.000 -0.017 0.000 1.264 1668 F CB -0.415 38.576 39.000 -0.015 0.000 1.001 1668 F HN 0.095 nan 8.300 nan 0.000 0.479 1669 N N -0.245 118.462 118.700 0.011 0.000 2.166 1669 N HA -0.137 4.603 4.740 0.000 0.000 0.186 1669 N C 1.842 177.299 175.510 -0.088 0.000 1.019 1669 N CA 1.935 54.941 53.050 -0.072 0.000 0.856 1669 N CB -0.934 37.556 38.487 0.005 0.000 0.993 1669 N HN 0.290 nan 8.380 nan 0.000 0.426 1670 T N 0.010 114.537 114.554 -0.045 0.000 2.701 1670 T HA -0.063 4.287 4.350 0.000 0.000 0.263 1670 T C 1.935 176.615 174.700 -0.034 0.000 1.040 1670 T CA 1.473 63.556 62.100 -0.027 0.000 1.147 1670 T CB -0.782 68.081 68.868 -0.008 0.000 0.865 1670 T HN 0.380 nan 8.240 nan 0.000 0.426 1671 G N 1.696 110.459 108.800 -0.062 0.000 2.442 1671 G HA2 -0.166 3.794 3.960 0.000 0.000 0.219 1671 G HA3 -0.166 3.794 3.960 0.000 0.000 0.219 1671 G C 1.458 176.308 174.900 -0.083 0.000 1.141 1671 G CA 0.467 45.528 45.100 -0.065 0.000 0.763 1671 G HN 0.370 nan 8.290 nan 0.000 0.554 1672 I N 0.884 121.308 120.570 -0.245 0.000 2.286 1672 I HA -0.057 4.114 4.170 0.000 0.000 0.245 1672 I C 2.527 178.644 176.117 0.001 0.000 1.104 1672 I CA 1.161 62.333 61.300 -0.213 0.000 1.397 1672 I CB -0.810 36.895 38.000 -0.492 0.000 1.072 1672 I HN 0.244 nan 8.210 nan 0.000 0.417 1673 K N 0.946 121.343 120.400 -0.005 0.000 2.063 1673 K HA -0.224 4.097 4.320 0.000 0.000 0.208 1673 K C 1.624 178.308 176.600 0.141 0.000 1.048 1673 K CA 1.812 58.132 56.287 0.056 0.000 0.928 1673 K CB 0.037 32.550 32.500 0.022 0.000 0.713 1673 K HN 0.214 nan 8.250 nan 0.000 0.442 1674 D N -0.061 120.428 120.400 0.148 0.000 2.117 1674 D HA -0.151 4.489 4.640 0.000 0.000 0.198 1674 D C 1.705 178.201 176.300 0.327 0.000 0.982 1674 D CA 0.900 55.038 54.000 0.230 0.000 0.828 1674 D CB -0.267 40.640 40.800 0.178 0.000 0.967 1674 D HN 0.179 nan 8.370 nan 0.000 0.464 1675 F N 1.823 121.855 119.950 0.137 0.000 2.146 1675 F HA -0.144 4.383 4.527 0.000 0.000 0.298 1675 F C 1.836 177.779 175.800 0.238 0.000 1.096 1675 F CA 1.166 59.275 58.000 0.183 0.000 1.275 1675 F CB 0.003 39.055 39.000 0.086 0.000 1.008 1675 F HN -0.217 nan 8.300 nan 0.000 0.480 1676 D N -0.243 120.321 120.400 0.272 0.000 2.123 1676 D HA -0.241 4.400 4.640 0.000 0.000 0.196 1676 D C 2.083 178.450 176.300 0.112 0.000 0.992 1676 D CA 1.377 55.474 54.000 0.162 0.000 0.833 1676 D CB -0.721 40.170 40.800 0.151 0.000 0.954 1676 D HN 0.315 nan 8.370 nan 0.000 0.455 1677 F N -0.193 119.786 119.950 0.048 0.000 2.102 1677 F HA -0.142 4.386 4.527 0.001 0.000 0.298 1677 F C 2.179 177.974 175.800 -0.008 0.000 1.105 1677 F CA 1.236 59.249 58.000 0.022 0.000 1.239 1677 F CB -0.639 38.389 39.000 0.047 0.000 0.991 1677 F HN 0.045 nan 8.300 nan 0.000 0.474 1678 W N 1.108 122.210 121.300 -0.331 0.000 2.335 1678 W HA -0.212 4.448 4.660 0.000 0.000 0.311 1678 W C 2.057 178.258 176.519 -0.529 0.000 1.213 1678 W CA 2.437 59.488 57.345 -0.491 0.000 1.274 1678 W CB -0.578 28.602 29.460 -0.466 0.000 1.148 1678 W HN 0.072 nan 8.180 nan 0.000 0.498 1679 L N 0.012 120.953 121.223 -0.471 0.000 2.012 1679 L HA -0.303 4.038 4.340 0.000 0.000 0.210 1679 L C 2.635 179.203 176.870 -0.504 0.000 1.073 1679 L CA 1.824 56.342 54.840 -0.536 0.000 0.748 1679 L CB -1.264 40.666 42.059 -0.216 0.000 0.891 1679 L HN -0.125 nan 8.230 nan 0.000 0.431 1680 S N -0.583 114.883 115.700 -0.389 0.000 2.368 1680 S HA -0.199 4.272 4.470 0.000 0.000 0.225 1680 S C 1.836 176.171 174.600 -0.442 0.000 1.030 1680 S CA 1.303 59.306 58.200 -0.328 0.000 0.999 1680 S CB -0.215 62.861 63.200 -0.206 0.000 0.844 1680 S HN 0.442 nan 8.310 nan 0.000 0.459 1681 E N 0.424 120.229 120.200 -0.658 0.000 2.058 1681 E HA -0.123 4.227 4.350 0.000 0.000 0.194 1681 E C 2.110 178.380 176.600 -0.550 0.000 0.997 1681 E CA 1.368 57.396 56.400 -0.620 0.000 0.801 1681 E CB -0.193 29.064 29.700 -0.738 0.000 0.746 1681 E HN 0.273 nan 8.360 nan 0.000 0.450 1682 V N 1.287 120.748 119.914 -0.754 0.000 2.453 1682 V HA -0.205 3.915 4.120 0.000 0.000 0.247 1682 V C 1.952 177.783 176.094 -0.439 0.000 1.048 1682 V CA 1.657 63.546 62.300 -0.685 0.000 1.049 1682 V CB -0.428 30.747 31.823 -1.081 0.000 0.672 1682 V HN 0.215 nan 8.190 nan 0.000 0.457 1683 E N 0.545 120.504 120.200 -0.401 0.000 2.085 1683 E HA -0.218 4.133 4.350 0.000 0.000 0.194 1683 E C 2.317 178.798 176.600 -0.199 0.000 0.994 1683 E CA 1.463 57.709 56.400 -0.258 0.000 0.801 1683 E CB -0.340 29.231 29.700 -0.214 0.000 0.743 1683 E HN 0.608 nan 8.360 nan 0.000 0.453 1684 A N 0.868 123.561 122.820 -0.213 0.000 1.898 1684 A HA -0.123 4.198 4.320 0.000 0.000 0.216 1684 A C 2.171 179.666 177.584 -0.147 0.000 1.181 1684 A CA 0.932 52.873 52.037 -0.160 0.000 0.620 1684 A CB -0.548 18.359 19.000 -0.156 0.000 0.819 1684 A HN 0.123 nan 8.150 nan 0.000 0.442 1685 L N -0.716 120.401 121.223 -0.177 0.000 2.083 1685 L HA -0.123 4.217 4.340 0.000 0.000 0.209 1685 L C 2.273 179.082 176.870 -0.100 0.000 1.083 1685 L CA 0.919 55.678 54.840 -0.136 0.000 0.752 1685 L CB -0.397 41.571 42.059 -0.151 0.000 0.899 1685 L HN 0.341 nan 8.230 nan 0.000 0.433 1686 L N -0.709 120.448 121.223 -0.111 0.000 2.492 1686 L HA 0.015 4.355 4.340 0.000 0.000 0.223 1686 L C 2.447 179.280 176.870 -0.062 0.000 1.132 1686 L CA 0.287 55.087 54.840 -0.066 0.000 0.850 1686 L CB -0.404 41.608 42.059 -0.079 0.000 0.966 1686 L HN 0.178 nan 8.230 nan 0.000 0.454 1687 A N -0.841 121.930 122.820 -0.081 0.000 2.208 1687 A HA -0.020 4.301 4.320 0.000 0.000 0.209 1687 A C 1.357 178.891 177.584 -0.083 0.000 1.161 1687 A CA 0.160 52.155 52.037 -0.069 0.000 0.782 1687 A CB -0.195 18.762 19.000 -0.071 0.000 0.816 1687 A HN 0.265 nan 8.150 nan 0.000 0.477 1688 S N 0.479 116.116 115.700 -0.105 0.000 2.546 1688 S HA 0.056 4.526 4.470 0.000 0.000 0.290 1688 S C 0.366 174.814 174.600 -0.253 0.000 1.290 1688 S CA -0.015 58.092 58.200 -0.155 0.000 1.069 1688 S CB 0.169 63.280 63.200 -0.149 0.000 0.846 1688 S HN 0.514 nan 8.310 nan 0.000 0.495 1689 E N 2.545 122.539 120.200 -0.342 0.000 2.609 1689 E HA 0.108 4.458 4.350 0.000 0.000 0.208 1689 E C -1.039 175.025 176.600 -0.893 0.000 1.013 1689 E CA -0.259 55.740 56.400 -0.667 0.000 1.093 1689 E CB 0.351 29.894 29.700 -0.261 0.000 1.129 1689 E HN 0.576 nan 8.360 nan 0.000 0.450 1690 D N 0.019 120.026 120.400 -0.655 0.000 2.339 1690 D HA 0.002 4.642 4.640 0.000 0.000 0.241 1690 D C -0.219 175.754 176.300 -0.544 0.000 1.183 1690 D CA -0.178 53.557 54.000 -0.442 0.000 0.859 1690 D CB 0.418 41.085 40.800 -0.222 0.000 1.067 1690 D HN 0.075 nan 8.370 nan 0.000 0.484 1691 Y N 2.370 122.667 120.300 -0.006 0.000 2.458 1691 Y HA 0.390 4.940 4.550 0.001 0.000 0.256 1691 Y C 1.482 177.373 175.900 -0.015 0.000 1.159 1691 Y CA 0.127 58.228 58.100 0.002 0.000 1.261 1691 Y CB 0.250 38.729 38.460 0.031 0.000 1.119 1691 Y HN 0.608 nan 8.280 nan 0.000 0.524 1692 G N 1.149 109.967 108.800 0.029 0.000 2.662 1692 G HA2 -0.203 3.757 3.960 0.000 0.000 0.686 1692 G HA3 -0.203 3.757 3.960 0.000 0.000 0.686 1692 G C 0.353 175.193 174.900 -0.099 0.000 1.271 1692 G CA -0.255 44.801 45.100 -0.074 0.000 0.816 1692 G HN 0.378 nan 8.290 nan 0.000 0.608 1693 K N -0.707 119.606 120.400 -0.145 0.000 2.391 1693 K HA 0.483 4.803 4.320 0.000 0.000 0.197 1693 K C 0.379 176.930 176.600 -0.082 0.000 1.087 1693 K CA 1.081 57.349 56.287 -0.031 0.000 1.012 1693 K CB 0.640 33.146 32.500 0.009 0.000 0.925 1693 K HN 0.931 nan 8.250 nan 0.000 0.547 1694 D N -1.047 119.156 120.400 -0.328 0.000 2.692 1694 D HA 0.003 4.643 4.640 0.000 0.000 0.290 1694 D C 0.215 176.380 176.300 -0.225 0.000 1.281 1694 D CA -0.845 53.063 54.000 -0.153 0.000 0.804 1694 D CB 0.398 41.196 40.800 -0.002 0.000 1.331 1694 D HN -0.099 nan 8.370 nan 0.000 0.432 1695 L N 0.605 121.781 121.223 -0.079 0.000 2.093 1695 L HA 0.174 4.514 4.340 0.000 0.000 0.208 1695 L C 2.264 179.104 176.870 -0.050 0.000 1.085 1695 L CA 2.448 57.227 54.840 -0.101 0.000 0.755 1695 L CB -0.959 41.048 42.059 -0.087 0.000 0.904 1695 L HN 0.693 nan 8.230 nan 0.000 0.435 1696 A N -1.314 121.488 122.820 -0.029 0.000 1.898 1696 A HA -0.170 4.150 4.320 0.000 0.000 0.216 1696 A C 2.454 180.032 177.584 -0.010 0.000 1.181 1696 A CA 1.764 53.798 52.037 -0.005 0.000 0.620 1696 A CB -0.873 18.126 19.000 -0.001 0.000 0.819 1696 A HN 0.569 nan 8.150 nan 0.000 0.442 1697 S N -0.378 115.297 115.700 -0.041 0.000 2.406 1697 S HA -0.070 4.401 4.470 0.000 0.000 0.228 1697 S C 1.695 176.271 174.600 -0.040 0.000 1.020 1697 S CA 1.194 59.368 58.200 -0.043 0.000 0.965 1697 S CB -0.768 62.396 63.200 -0.060 0.000 0.798 1697 S HN 0.238 nan 8.310 nan 0.000 0.488 1698 V N 3.131 123.004 119.914 -0.068 0.000 2.427 1698 V HA -0.138 3.982 4.120 0.000 0.000 0.248 1698 V C 2.524 178.668 176.094 0.084 0.000 1.051 1698 V CA 1.825 64.125 62.300 0.000 0.000 1.048 1698 V CB -1.048 30.781 31.823 0.010 0.000 0.666 1698 V HN 0.471 nan 8.190 nan 0.000 0.456 1699 N N 0.705 119.463 118.700 0.097 0.000 2.188 1699 N HA -0.158 4.582 4.740 0.000 0.000 0.184 1699 N C 1.809 177.358 175.510 0.064 0.000 1.018 1699 N CA 1.730 54.848 53.050 0.112 0.000 0.858 1699 N CB -0.556 37.998 38.487 0.111 0.000 0.989 1699 N HN 0.630 nan 8.380 nan 0.000 0.426 1700 N N 0.656 119.381 118.700 0.042 0.000 2.142 1700 N HA 0.001 4.741 4.740 0.000 0.000 0.186 1700 N C 1.732 177.265 175.510 0.037 0.000 1.023 1700 N CA 0.635 53.704 53.050 0.031 0.000 0.852 1700 N CB -0.038 38.458 38.487 0.016 0.000 0.998 1700 N HN 0.119 nan 8.380 nan 0.000 0.424 1701 L N 0.028 121.274 121.223 0.038 0.000 2.083 1701 L HA -0.125 4.215 4.340 0.000 0.000 0.209 1701 L C 2.129 179.049 176.870 0.083 0.000 1.083 1701 L CA 0.755 55.624 54.840 0.048 0.000 0.752 1701 L CB -0.388 41.692 42.059 0.036 0.000 0.899 1701 L HN 0.275 nan 8.230 nan 0.000 0.433 1702 L N -0.500 120.772 121.223 0.083 0.000 2.056 1702 L HA -0.209 4.131 4.340 0.000 0.000 0.207 1702 L C 2.624 179.549 176.870 0.090 0.000 1.078 1702 L CA 1.352 56.247 54.840 0.092 0.000 0.749 1702 L CB -0.392 41.701 42.059 0.057 0.000 0.901 1702 L HN 0.176 nan 8.230 nan 0.000 0.433 1703 K N -0.007 120.431 120.400 0.063 0.000 2.057 1703 K HA -0.183 4.137 4.320 0.000 0.000 0.207 1703 K C 2.179 178.809 176.600 0.050 0.000 1.049 1703 K CA 1.292 57.607 56.287 0.047 0.000 0.931 1703 K CB -0.066 32.455 32.500 0.035 0.000 0.714 1703 K HN 0.191 nan 8.250 nan 0.000 0.440 1704 K N -0.228 120.208 120.400 0.060 0.000 2.057 1704 K HA -0.206 4.114 4.320 0.000 0.000 0.207 1704 K C 2.172 178.816 176.600 0.073 0.000 1.049 1704 K CA 1.570 57.891 56.287 0.057 0.000 0.931 1704 K CB -0.185 32.347 32.500 0.054 0.000 0.714 1704 K HN 0.212 nan 8.250 nan 0.000 0.440 1705 H N 0.771 119.847 119.070 0.010 0.000 2.395 1705 H HA -0.061 4.495 4.556 0.000 0.000 0.299 1705 H C 2.166 177.502 175.328 0.015 0.000 1.070 1705 H CA 1.697 57.751 56.048 0.009 0.000 1.356 1705 H CB 0.151 29.922 29.762 0.015 0.000 1.401 1705 H HN 0.180 nan 8.280 nan 0.000 0.524 1706 Q N 0.118 119.923 119.800 0.008 0.000 2.077 1706 Q HA -0.161 4.180 4.340 0.000 0.000 0.206 1706 Q C 2.113 178.080 176.000 -0.055 0.000 0.989 1706 Q CA 2.080 57.863 55.803 -0.033 0.000 0.853 1706 Q CB -0.151 28.594 28.738 0.012 0.000 0.907 1706 Q HN 0.548 nan 8.270 nan 0.000 0.418 1707 L N 0.053 121.261 121.223 -0.025 0.000 2.093 1707 L HA -0.183 4.157 4.340 0.000 0.000 0.208 1707 L C 2.444 179.308 176.870 -0.010 0.000 1.085 1707 L CA 0.492 55.330 54.840 -0.003 0.000 0.755 1707 L CB -0.433 41.635 42.059 0.016 0.000 0.904 1707 L HN 0.335 nan 8.230 nan 0.000 0.435 1708 L N 0.024 121.208 121.223 -0.065 0.000 2.046 1708 L HA -0.195 4.145 4.340 0.000 0.000 0.208 1708 L C 2.383 179.197 176.870 -0.093 0.000 1.077 1708 L CA 1.741 56.533 54.840 -0.079 0.000 0.747 1708 L CB -0.449 41.528 42.059 -0.137 0.000 0.896 1708 L HN 0.199 nan 8.230 nan 0.000 0.432 1709 E N -0.408 119.660 120.200 -0.219 0.000 2.070 1709 E HA -0.268 4.082 4.350 0.000 0.000 0.197 1709 E C 2.160 178.757 176.600 -0.007 0.000 1.004 1709 E CA 1.384 57.695 56.400 -0.148 0.000 0.805 1709 E CB -0.372 29.216 29.700 -0.186 0.000 0.744 1709 E HN 0.660 nan 8.360 nan 0.000 0.451 1710 A N 1.222 124.047 122.820 0.007 0.000 1.930 1710 A HA -0.230 4.091 4.320 0.000 0.000 0.217 1710 A C 1.890 179.535 177.584 0.102 0.000 1.175 1710 A CA 1.794 53.859 52.037 0.046 0.000 0.627 1710 A CB -0.388 18.630 19.000 0.030 0.000 0.815 1710 A HN 0.207 nan 8.150 nan 0.000 0.443 1711 D N -0.034 120.454 120.400 0.147 0.000 2.117 1711 D HA -0.100 4.540 4.640 0.000 0.000 0.198 1711 D C 1.702 178.274 176.300 0.452 0.000 0.982 1711 D CA 1.266 55.436 54.000 0.283 0.000 0.828 1711 D CB -0.227 40.770 40.800 0.328 0.000 0.967 1711 D HN 0.475 nan 8.370 nan 0.000 0.464 1712 I N -0.058 120.756 120.570 0.406 0.000 2.226 1712 I HA -0.229 3.941 4.170 0.000 0.000 0.245 1712 I C 2.394 178.766 176.117 0.426 0.000 1.100 1712 I CA 0.794 62.386 61.300 0.487 0.000 1.374 1712 I CB -0.215 37.909 38.000 0.206 0.000 1.057 1712 I HN -0.043 nan 8.210 nan 0.000 0.413 1713 S N 0.721 116.573 115.700 0.254 0.000 2.368 1713 S HA -0.157 4.314 4.470 0.000 0.000 0.225 1713 S C 2.223 176.913 174.600 0.149 0.000 1.030 1713 S CA 1.360 59.677 58.200 0.196 0.000 0.999 1713 S CB -0.341 62.925 63.200 0.110 0.000 0.844 1713 S HN 0.549 nan 8.310 nan 0.000 0.459 1714 A N 0.811 123.691 122.820 0.100 0.000 2.015 1714 A HA -0.088 4.232 4.320 0.000 0.000 0.219 1714 A C 1.594 179.087 177.584 -0.152 0.000 1.163 1714 A CA 1.304 53.320 52.037 -0.036 0.000 0.646 1714 A CB -0.689 18.263 19.000 -0.081 0.000 0.806 1714 A HN 0.559 nan 8.150 nan 0.000 0.448 1715 H N -0.117 118.909 119.070 -0.073 0.000 2.555 1715 H HA 0.085 4.641 4.556 0.000 0.000 0.269 1715 H C 1.694 176.962 175.328 -0.100 0.000 0.988 1715 H CA 0.929 56.880 56.048 -0.162 0.000 1.178 1715 H CB 0.062 29.458 29.762 -0.610 0.000 1.373 1715 H HN 0.656 nan 8.280 nan 0.000 0.588 1716 E N 0.274 120.524 120.200 0.084 0.000 2.160 1716 E HA -0.154 4.196 4.350 0.000 0.000 0.195 1716 E C 0.892 177.414 176.600 -0.130 0.000 0.991 1716 E CA 1.284 57.646 56.400 -0.064 0.000 0.810 1716 E CB 0.151 29.916 29.700 0.108 0.000 0.742 1716 E HN 0.639 nan 8.360 nan 0.000 0.466 1717 D N -0.196 120.137 120.400 -0.112 0.000 2.366 1717 D HA -0.012 4.628 4.640 0.000 0.000 0.205 1717 D C 1.840 178.049 176.300 -0.153 0.000 1.022 1717 D CA 0.197 54.131 54.000 -0.110 0.000 0.868 1717 D CB 0.124 40.876 40.800 -0.081 0.000 0.953 1717 D HN -0.014 nan 8.370 nan 0.000 0.514 1718 R N 1.019 121.408 120.500 -0.185 0.000 2.062 1718 R HA -0.054 4.286 4.340 0.000 0.000 0.229 1718 R C 2.221 178.314 176.300 -0.345 0.000 1.128 1718 R CA 0.601 56.574 56.100 -0.213 0.000 0.960 1718 R CB -0.567 29.644 30.300 -0.148 0.000 0.855 1718 R HN 0.009 nan 8.270 nan 0.000 0.432 1719 L N 1.364 122.306 121.223 -0.469 0.000 2.081 1719 L HA -0.188 4.152 4.340 0.000 0.000 0.212 1719 L C 1.655 178.316 176.870 -0.348 0.000 1.080 1719 L CA 1.933 56.407 54.840 -0.610 0.000 0.754 1719 L CB -0.357 41.286 42.059 -0.692 0.000 0.893 1719 L HN 0.156 nan 8.230 nan 0.000 0.433 1720 K N -0.792 119.463 120.400 -0.242 0.000 2.057 1720 K HA -0.216 4.104 4.320 0.000 0.000 0.207 1720 K C 1.883 178.410 176.600 -0.121 0.000 1.049 1720 K CA 1.662 57.861 56.287 -0.147 0.000 0.931 1720 K CB -0.273 32.163 32.500 -0.107 0.000 0.714 1720 K HN 0.421 nan 8.250 nan 0.000 0.440 1721 D N 0.817 121.138 120.400 -0.132 0.000 2.117 1721 D HA -0.112 4.528 4.640 0.000 0.000 0.198 1721 D C 1.812 178.071 176.300 -0.068 0.000 0.982 1721 D CA 0.916 54.860 54.000 -0.093 0.000 0.828 1721 D CB 0.073 40.816 40.800 -0.094 0.000 0.967 1721 D HN 0.039 nan 8.370 nan 0.000 0.464 1722 L N 0.176 121.328 121.223 -0.119 0.000 2.083 1722 L HA -0.130 4.210 4.340 0.000 0.000 0.209 1722 L C 2.143 179.063 176.870 0.084 0.000 1.083 1722 L CA 0.738 55.566 54.840 -0.020 0.000 0.752 1722 L CB -0.492 41.423 42.059 -0.240 0.000 0.899 1722 L HN 0.106 nan 8.230 nan 0.000 0.433 1723 N N -0.372 118.309 118.700 -0.031 0.000 2.120 1723 N HA -0.139 4.601 4.740 0.000 0.000 0.188 1723 N C 2.036 177.528 175.510 -0.030 0.000 1.024 1723 N CA 1.571 54.609 53.050 -0.020 0.000 0.852 1723 N CB -0.274 38.181 38.487 -0.052 0.000 1.003 1723 N HN 0.185 nan 8.380 nan 0.000 0.424 1724 S N 1.215 116.893 115.700 -0.036 0.000 2.368 1724 S HA -0.095 4.375 4.470 0.000 0.000 0.224 1724 S C 1.891 176.465 174.600 -0.043 0.000 1.029 1724 S CA 0.868 59.045 58.200 -0.039 0.000 0.988 1724 S CB -0.193 62.986 63.200 -0.036 0.000 0.838 1724 S HN 0.422 nan 8.310 nan 0.000 0.462 1725 Q N 0.824 120.613 119.800 -0.018 0.000 2.084 1725 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 1725 Q C 2.519 178.382 176.000 -0.227 0.000 0.978 1725 Q CA 1.376 57.159 55.803 -0.034 0.000 0.844 1725 Q CB -0.366 28.453 28.738 0.134 0.000 0.898 1725 Q HN 0.608 nan 8.270 nan 0.000 0.426 1726 A N 1.339 123.986 122.820 -0.289 0.000 1.898 1726 A HA -0.202 4.119 4.320 0.000 0.000 0.216 1726 A C 1.554 178.993 177.584 -0.241 0.000 1.181 1726 A CA 1.684 53.438 52.037 -0.472 0.000 0.620 1726 A CB -0.328 18.530 19.000 -0.237 0.000 0.819 1726 A HN 0.225 nan 8.150 nan 0.000 0.442 1727 D N -0.172 120.147 120.400 -0.135 0.000 2.144 1727 D HA -0.058 4.582 4.640 0.000 0.000 0.200 1727 D C 2.232 178.479 176.300 -0.088 0.000 0.978 1727 D CA 1.476 55.421 54.000 -0.092 0.000 0.833 1727 D CB -0.313 40.450 40.800 -0.061 0.000 0.961 1727 D HN 0.360 nan 8.370 nan 0.000 0.470 1728 S N 0.249 115.897 115.700 -0.087 0.000 2.368 1728 S HA -0.029 4.441 4.470 0.000 0.000 0.224 1728 S C 2.168 176.735 174.600 -0.055 0.000 1.029 1728 S CA 0.387 58.551 58.200 -0.061 0.000 0.988 1728 S CB -0.145 63.028 63.200 -0.045 0.000 0.838 1728 S HN 0.215 nan 8.310 nan 0.000 0.462 1729 L N 1.063 122.235 121.223 -0.084 0.000 2.083 1729 L HA -0.074 4.266 4.340 0.000 0.000 0.209 1729 L C 2.402 179.246 176.870 -0.043 0.000 1.083 1729 L CA 0.919 55.758 54.840 -0.003 0.000 0.752 1729 L CB -0.427 41.587 42.059 -0.075 0.000 0.899 1729 L HN 0.336 nan 8.230 nan 0.000 0.433 1730 M N -0.739 118.792 119.600 -0.114 0.000 2.476 1730 M HA -0.086 4.394 4.480 0.000 0.000 0.262 1730 M C 2.260 178.474 176.300 -0.142 0.000 1.079 1730 M CA 1.618 56.830 55.300 -0.146 0.000 1.104 1730 M CB -1.017 31.515 32.600 -0.114 0.000 1.409 1730 M HN 0.424 nan 8.290 nan 0.000 0.467 1731 T N -3.029 111.463 114.554 -0.103 0.000 3.113 1731 T HA 0.033 4.383 4.350 0.000 0.000 0.256 1731 T C 1.004 175.646 174.700 -0.096 0.000 1.131 1731 T CA 0.101 62.149 62.100 -0.087 0.000 1.074 1731 T CB -0.115 68.720 68.868 -0.055 0.000 0.944 1731 T HN 0.173 nan 8.240 nan 0.000 0.516 1732 S N 0.626 116.254 115.700 -0.120 0.000 2.562 1732 S HA 0.257 4.727 4.470 0.000 0.000 0.281 1732 S C 1.047 175.540 174.600 -0.179 0.000 1.333 1732 S CA -0.579 57.560 58.200 -0.100 0.000 1.052 1732 S CB 0.536 63.734 63.200 -0.003 0.000 0.884 1732 S HN 0.420 nan 8.310 nan 0.000 0.506 1733 S N 3.385 119.028 115.700 -0.095 0.000 2.556 1733 S HA 0.220 4.691 4.470 0.000 0.000 0.216 1733 S C 1.535 176.108 174.600 -0.045 0.000 0.970 1733 S CA 0.171 58.320 58.200 -0.085 0.000 0.912 1733 S CB 0.272 63.446 63.200 -0.043 0.000 0.790 1733 S HN 0.769 nan 8.310 nan 0.000 0.504 1734 A N 1.266 124.098 122.820 0.020 0.000 2.081 1734 A HA 0.499 4.819 4.320 0.000 0.000 0.214 1734 A C 0.491 178.220 177.584 0.241 0.000 1.158 1734 A CA 0.182 52.309 52.037 0.148 0.000 0.724 1734 A CB -0.134 19.008 19.000 0.236 0.000 0.826 1734 A HN 0.566 nan 8.150 nan 0.000 0.463 1735 F N -3.243 116.700 119.950 -0.011 0.000 2.711 1735 F HA 0.581 5.108 4.527 0.000 0.000 0.313 1735 F C -1.184 174.611 175.800 -0.009 0.000 1.141 1735 F CA -1.605 56.391 58.000 -0.006 0.000 0.941 1735 F CB 0.621 39.619 39.000 -0.003 0.000 1.349 1735 F HN -0.169 nan 8.300 nan 0.000 0.464 1736 D N 1.505 121.893 120.400 -0.020 0.000 2.358 1736 D HA 0.129 4.770 4.640 0.000 0.000 0.258 1736 D C 0.999 177.222 176.300 -0.128 0.000 1.223 1736 D CA 0.501 54.444 54.000 -0.095 0.000 0.886 1736 D CB 1.539 42.355 40.800 0.027 0.000 1.120 1736 D HN 0.774 nan 8.370 nan 0.000 0.482 1737 T N -0.267 114.091 114.554 -0.327 0.000 3.144 1737 T HA -0.036 4.314 4.350 0.000 0.000 0.249 1737 T C 1.673 176.354 174.700 -0.032 0.000 1.089 1737 T CA 0.425 62.368 62.100 -0.262 0.000 0.989 1737 T CB -0.156 68.481 68.868 -0.384 0.000 0.992 1737 T HN 0.254 nan 8.240 nan 0.000 0.540 1738 S N 1.717 117.418 115.700 0.002 0.000 2.402 1738 S HA -0.174 4.296 4.470 0.000 0.000 0.229 1738 S C 2.060 176.705 174.600 0.074 0.000 1.021 1738 S CA 0.531 58.748 58.200 0.027 0.000 0.974 1738 S CB -0.524 62.689 63.200 0.022 0.000 0.800 1738 S HN 0.613 nan 8.310 nan 0.000 0.484 1739 Q N 0.630 120.500 119.800 0.118 0.000 2.119 1739 Q HA 0.001 4.341 4.340 0.000 0.000 0.201 1739 Q C 2.345 178.457 176.000 0.186 0.000 0.972 1739 Q CA 1.457 57.347 55.803 0.145 0.000 0.847 1739 Q CB -0.446 28.384 28.738 0.153 0.000 0.903 1739 Q HN 0.498 nan 8.270 nan 0.000 0.433 1740 V N 1.368 121.402 119.914 0.201 0.000 2.295 1740 V HA -0.288 3.832 4.120 0.000 0.000 0.246 1740 V C 2.280 178.447 176.094 0.120 0.000 1.049 1740 V CA 2.018 64.424 62.300 0.177 0.000 1.024 1740 V CB -0.521 31.314 31.823 0.020 0.000 0.648 1740 V HN 0.329 nan 8.190 nan 0.000 0.447 1741 K N 0.339 120.778 120.400 0.065 0.000 2.032 1741 K HA -0.289 4.031 4.320 0.000 0.000 0.209 1741 K C 1.929 178.577 176.600 0.080 0.000 1.048 1741 K CA 2.324 58.639 56.287 0.047 0.000 0.927 1741 K CB -0.339 32.171 32.500 0.016 0.000 0.712 1741 K HN 0.558 nan 8.250 nan 0.000 0.441 1742 D N 0.072 120.527 120.400 0.091 0.000 2.117 1742 D HA -0.140 4.500 4.640 0.000 0.000 0.197 1742 D C 1.620 177.992 176.300 0.120 0.000 0.987 1742 D CA 1.479 55.535 54.000 0.093 0.000 0.829 1742 D CB 0.219 41.070 40.800 0.085 0.000 0.961 1742 D HN 0.190 nan 8.370 nan 0.000 0.460 1743 K N -0.140 120.358 120.400 0.164 0.000 2.057 1743 K HA -0.116 4.205 4.320 0.000 0.000 0.207 1743 K C 2.372 179.093 176.600 0.202 0.000 1.049 1743 K CA 0.789 57.191 56.287 0.190 0.000 0.931 1743 K CB -0.130 32.521 32.500 0.251 0.000 0.714 1743 K HN 0.054 nan 8.250 nan 0.000 0.440 1744 R N 1.555 122.195 120.500 0.234 0.000 2.091 1744 R HA -0.197 4.144 4.340 0.000 0.000 0.238 1744 R C 1.773 178.150 176.300 0.127 0.000 1.136 1744 R CA 1.776 57.988 56.100 0.186 0.000 0.959 1744 R CB -0.002 30.382 30.300 0.139 0.000 0.856 1744 R HN 0.245 nan 8.270 nan 0.000 0.437 1745 E N -0.922 119.344 120.200 0.110 0.000 2.106 1745 E HA -0.132 4.219 4.350 0.000 0.000 0.192 1745 E C 1.909 178.574 176.600 0.108 0.000 0.984 1745 E CA 1.789 58.245 56.400 0.093 0.000 0.806 1745 E CB 0.108 29.853 29.700 0.074 0.000 0.750 1745 E HN 0.564 nan 8.360 nan 0.000 0.458 1746 T N -0.166 114.459 114.554 0.118 0.000 2.812 1746 T HA -0.116 4.234 4.350 0.000 0.000 0.264 1746 T C 2.153 176.951 174.700 0.164 0.000 1.042 1746 T CA 1.052 63.226 62.100 0.123 0.000 1.140 1746 T CB -0.615 68.319 68.868 0.110 0.000 0.870 1746 T HN 0.329 nan 8.240 nan 0.000 0.445 1747 I N 0.496 121.184 120.570 0.196 0.000 2.286 1747 I HA -0.117 4.054 4.170 0.000 0.000 0.248 1747 I C 2.292 178.602 176.117 0.323 0.000 1.115 1747 I CA 1.522 63.001 61.300 0.299 0.000 1.392 1747 I CB -0.712 37.467 38.000 0.299 0.000 1.065 1747 I HN 0.086 nan 8.210 nan 0.000 0.418 1748 N N 1.909 120.737 118.700 0.214 0.000 2.142 1748 N HA -0.094 4.647 4.740 0.000 0.000 0.186 1748 N C 2.010 177.659 175.510 0.232 0.000 1.023 1748 N CA 1.823 54.999 53.050 0.210 0.000 0.852 1748 N CB -0.396 38.166 38.487 0.126 0.000 0.998 1748 N HN 0.607 nan 8.380 nan 0.000 0.424 1749 G N 1.346 110.251 108.800 0.175 0.000 2.408 1749 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 1749 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 1749 G C 1.750 176.735 174.900 0.142 0.000 1.150 1749 G CA 0.268 45.450 45.100 0.136 0.000 0.776 1749 G HN 0.281 nan 8.290 nan 0.000 0.542 1750 R N -0.982 119.620 120.500 0.169 0.000 2.092 1750 R HA 0.058 4.399 4.340 0.000 0.000 0.231 1750 R C 2.254 178.654 176.300 0.166 0.000 1.119 1750 R CA 0.990 57.170 56.100 0.134 0.000 0.970 1750 R CB -0.454 29.924 30.300 0.129 0.000 0.864 1750 R HN 0.391 nan 8.270 nan 0.000 0.440 1751 F N 1.966 122.010 119.950 0.157 0.000 2.113 1751 F HA -0.188 4.340 4.527 0.000 0.000 0.297 1751 F C 2.362 178.240 175.800 0.131 0.000 1.103 1751 F CA 1.448 59.566 58.000 0.197 0.000 1.248 1751 F CB 0.051 39.245 39.000 0.323 0.000 0.999 1751 F HN -0.100 nan 8.300 nan 0.000 0.475 1752 Q N 0.369 120.312 119.800 0.239 0.000 2.124 1752 Q HA -0.165 4.176 4.340 0.000 0.000 0.202 1752 Q C 2.351 178.352 176.000 0.003 0.000 0.977 1752 Q CA 1.443 57.314 55.803 0.113 0.000 0.850 1752 Q CB -0.539 28.285 28.738 0.143 0.000 0.901 1752 Q HN 0.476 nan 8.270 nan 0.000 0.429 1753 R N -0.055 120.447 120.500 0.002 0.000 2.092 1753 R HA -0.003 4.338 4.340 0.000 0.000 0.231 1753 R C 2.414 178.658 176.300 -0.093 0.000 1.119 1753 R CA 0.813 56.894 56.100 -0.033 0.000 0.970 1753 R CB -0.281 30.008 30.300 -0.018 0.000 0.864 1753 R HN 0.221 nan 8.270 nan 0.000 0.440 1754 I N 1.077 121.549 120.570 -0.164 0.000 2.208 1754 I HA -0.311 3.859 4.170 0.000 0.000 0.245 1754 I C 2.273 178.247 176.117 -0.239 0.000 1.097 1754 I CA 1.446 62.598 61.300 -0.247 0.000 1.363 1754 I CB -0.125 37.648 38.000 -0.378 0.000 1.051 1754 I HN 0.117 nan 8.210 nan 0.000 0.413 1755 K N 0.186 120.417 120.400 -0.282 0.000 2.097 1755 K HA -0.115 4.205 4.320 0.000 0.000 0.206 1755 K C 2.280 178.833 176.600 -0.079 0.000 1.049 1755 K CA 1.620 57.796 56.287 -0.185 0.000 0.933 1755 K CB -0.143 32.261 32.500 -0.159 0.000 0.717 1755 K HN 0.263 nan 8.250 nan 0.000 0.442 1756 S N 1.284 116.947 115.700 -0.061 0.000 2.368 1756 S HA -0.074 4.397 4.470 0.000 0.000 0.224 1756 S C 1.955 176.540 174.600 -0.025 0.000 1.029 1756 S CA 1.196 59.379 58.200 -0.028 0.000 0.988 1756 S CB -0.093 63.096 63.200 -0.019 0.000 0.838 1756 S HN 0.249 nan 8.310 nan 0.000 0.462 1757 M N 1.126 120.702 119.600 -0.041 0.000 2.175 1757 M HA -0.027 4.453 4.480 0.000 0.000 0.264 1757 M C 2.473 178.777 176.300 0.006 0.000 1.063 1757 M CA 1.251 56.534 55.300 -0.028 0.000 1.119 1757 M CB -0.497 32.071 32.600 -0.053 0.000 1.377 1757 M HN 0.405 nan 8.290 nan 0.000 0.415 1758 A N 0.386 123.215 122.820 0.014 0.000 1.898 1758 A HA -0.002 4.318 4.320 0.000 0.000 0.216 1758 A C 2.353 180.031 177.584 0.157 0.000 1.181 1758 A CA 1.764 53.874 52.037 0.122 0.000 0.620 1758 A CB -0.852 18.166 19.000 0.029 0.000 0.819 1758 A HN 0.470 nan 8.150 nan 0.000 0.442 1759 A N -0.214 122.645 122.820 0.064 0.000 1.930 1759 A HA 0.209 4.529 4.320 0.000 0.000 0.217 1759 A C 2.447 180.040 177.584 0.015 0.000 1.175 1759 A CA 1.912 53.977 52.037 0.047 0.000 0.627 1759 A CB -0.844 18.167 19.000 0.019 0.000 0.815 1759 A HN 0.974 nan 8.150 nan 0.000 0.443 1760 A N -0.301 122.519 122.820 -0.001 0.000 1.897 1760 A HA -0.095 4.225 4.320 0.000 0.000 0.215 1760 A C 2.221 179.773 177.584 -0.052 0.000 1.181 1760 A CA 1.634 53.655 52.037 -0.027 0.000 0.620 1760 A CB -0.416 18.572 19.000 -0.020 0.000 0.821 1760 A HN 0.539 nan 8.150 nan 0.000 0.443 1761 R N -0.635 119.834 120.500 -0.052 0.000 2.075 1761 R HA -0.149 4.192 4.340 0.000 0.000 0.232 1761 R C 2.348 178.485 176.300 -0.271 0.000 1.126 1761 R CA 1.556 57.583 56.100 -0.122 0.000 0.963 1761 R CB -0.223 29.971 30.300 -0.176 0.000 0.858 1761 R HN 0.377 nan 8.270 nan 0.000 0.435 1762 R N 0.916 121.271 120.500 -0.242 0.000 2.094 1762 R HA -0.112 4.228 4.340 0.000 0.000 0.239 1762 R C 1.902 178.152 176.300 -0.083 0.000 1.137 1762 R CA 2.322 58.358 56.100 -0.107 0.000 0.943 1762 R CB -1.039 29.326 30.300 0.109 0.000 0.850 1762 R HN 0.329 nan 8.270 nan 0.000 0.433 1763 A N 0.402 123.176 122.820 -0.076 0.000 1.933 1763 A HA -0.138 4.182 4.320 0.000 0.000 0.218 1763 A C 2.076 179.578 177.584 -0.136 0.000 1.175 1763 A CA 1.829 53.815 52.037 -0.085 0.000 0.628 1763 A CB -0.409 18.546 19.000 -0.074 0.000 0.814 1763 A HN 0.456 nan 8.150 nan 0.000 0.444 1764 K N -0.477 119.800 120.400 -0.204 0.000 2.103 1764 K HA 0.090 4.410 4.320 0.000 0.000 0.204 1764 K C 1.791 178.215 176.600 -0.293 0.000 1.052 1764 K CA 0.989 57.050 56.287 -0.377 0.000 0.945 1764 K CB -0.279 31.796 32.500 -0.708 0.000 0.722 1764 K HN 0.440 nan 8.250 nan 0.000 0.443 1765 L N 1.142 122.287 121.223 -0.129 0.000 2.093 1765 L HA -0.179 4.161 4.340 0.000 0.000 0.208 1765 L C 1.834 178.715 176.870 0.019 0.000 1.085 1765 L CA 0.899 55.737 54.840 -0.002 0.000 0.755 1765 L CB -0.413 41.640 42.059 -0.010 0.000 0.904 1765 L HN 0.193 nan 8.230 nan 0.000 0.435 1766 N N -0.119 118.569 118.700 -0.020 0.000 2.188 1766 N HA -0.206 4.535 4.740 0.000 0.000 0.184 1766 N C 1.728 177.242 175.510 0.007 0.000 1.018 1766 N CA 1.058 54.106 53.050 -0.003 0.000 0.858 1766 N CB -0.096 38.370 38.487 -0.035 0.000 0.989 1766 N HN 0.392 nan 8.380 nan 0.000 0.426 1767 E N 0.223 120.392 120.200 -0.052 0.000 2.077 1767 E HA -0.129 4.222 4.350 0.000 0.000 0.193 1767 E C 1.767 178.338 176.600 -0.049 0.000 0.989 1767 E CA 1.036 57.389 56.400 -0.079 0.000 0.800 1767 E CB -0.064 29.552 29.700 -0.140 0.000 0.746 1767 E HN 0.155 nan 8.360 nan 0.000 0.452 1768 S N -0.384 115.315 115.700 -0.003 0.000 2.383 1768 S HA -0.198 4.272 4.470 0.000 0.000 0.227 1768 S C 2.021 176.752 174.600 0.218 0.000 1.026 1768 S CA 1.103 59.376 58.200 0.121 0.000 0.981 1768 S CB -0.438 62.878 63.200 0.193 0.000 0.818 1768 S HN 0.476 nan 8.310 nan 0.000 0.472 1769 H N 1.255 120.370 119.070 0.074 0.000 2.353 1769 H HA 0.014 4.570 4.556 0.000 0.000 0.300 1769 H C 2.445 177.787 175.328 0.024 0.000 1.090 1769 H CA 1.792 57.880 56.048 0.066 0.000 1.327 1769 H CB -0.256 29.521 29.762 0.025 0.000 1.383 1769 H HN 0.387 nan 8.280 nan 0.000 0.508 1770 R N 0.029 120.598 120.500 0.116 0.000 2.096 1770 R HA -0.131 4.209 4.340 0.000 0.000 0.235 1770 R C 2.540 178.765 176.300 -0.126 0.000 1.127 1770 R CA 1.363 57.471 56.100 0.013 0.000 0.968 1770 R CB -0.207 30.079 30.300 -0.023 0.000 0.861 1770 R HN 0.270 nan 8.270 nan 0.000 0.440 1771 L N 0.025 121.108 121.223 -0.233 0.000 2.056 1771 L HA -0.126 4.215 4.340 0.000 0.000 0.207 1771 L C 1.661 178.025 176.870 -0.843 0.000 1.078 1771 L CA 1.976 56.487 54.840 -0.548 0.000 0.749 1771 L CB -0.383 41.330 42.059 -0.576 0.000 0.901 1771 L HN 0.226 nan 8.230 nan 0.000 0.433 1772 H N -2.029 116.812 119.070 -0.381 0.000 2.462 1772 H HA -0.083 4.474 4.556 0.001 0.000 0.292 1772 H C 2.081 177.300 175.328 -0.181 0.000 1.049 1772 H CA 1.208 57.124 56.048 -0.220 0.000 1.334 1772 H CB 0.131 29.834 29.762 -0.099 0.000 1.404 1772 H HN 0.370 nan 8.280 nan 0.000 0.544 1773 Q N 0.180 119.893 119.800 -0.145 0.000 2.079 1773 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 1773 Q C 1.913 177.876 176.000 -0.061 0.000 0.974 1773 Q CA 1.301 57.044 55.803 -0.101 0.000 0.840 1773 Q CB -0.481 28.212 28.738 -0.075 0.000 0.898 1773 Q HN 0.472 nan 8.270 nan 0.000 0.430 1774 F N -0.130 119.674 119.950 -0.242 0.000 2.126 1774 F HA -0.175 4.352 4.527 0.000 0.000 0.299 1774 F C 1.304 177.026 175.800 -0.130 0.000 1.096 1774 F CA 1.253 59.111 58.000 -0.237 0.000 1.255 1774 F CB -0.362 38.434 39.000 -0.340 0.000 0.997 1774 F HN 0.116 nan 8.300 nan 0.000 0.479 1775 F N 0.496 120.285 119.950 -0.268 0.000 2.171 1775 F HA -0.101 4.426 4.527 0.000 0.000 0.300 1775 F C 2.604 178.241 175.800 -0.272 0.000 1.090 1775 F CA 1.407 59.214 58.000 -0.321 0.000 1.293 1775 F CB -1.450 37.457 39.000 -0.155 0.000 1.013 1775 F HN -0.060 nan 8.300 nan 0.000 0.486 1776 R N 0.973 121.475 120.500 0.004 0.000 2.081 1776 R HA -0.122 4.219 4.340 0.000 0.000 0.235 1776 R C 1.723 177.966 176.300 -0.095 0.000 1.131 1776 R CA 1.648 57.730 56.100 -0.029 0.000 0.960 1776 R CB -0.839 29.455 30.300 -0.009 0.000 0.856 1776 R HN 0.109 nan 8.270 nan 0.000 0.436 1777 D N -0.279 120.025 120.400 -0.161 0.000 2.144 1777 D HA -0.186 4.454 4.640 0.000 0.000 0.199 1777 D C 1.788 177.920 176.300 -0.280 0.000 0.984 1777 D CA 1.447 55.333 54.000 -0.189 0.000 0.834 1777 D CB -0.220 40.470 40.800 -0.185 0.000 0.955 1777 D HN 0.312 nan 8.370 nan 0.000 0.465 1778 M N 0.597 119.915 119.600 -0.470 0.000 2.175 1778 M HA -0.147 4.333 4.480 0.000 0.000 0.264 1778 M C 0.999 177.162 176.300 -0.228 0.000 1.063 1778 M CA 1.421 56.400 55.300 -0.534 0.000 1.119 1778 M CB 0.201 32.357 32.600 -0.740 0.000 1.377 1778 M HN -0.222 nan 8.290 nan 0.000 0.415 1779 D N 0.833 121.145 120.400 -0.145 0.000 2.144 1779 D HA -0.174 4.466 4.640 0.000 0.000 0.199 1779 D C 1.545 177.841 176.300 -0.007 0.000 0.984 1779 D CA 1.382 55.346 54.000 -0.060 0.000 0.834 1779 D CB -0.531 40.247 40.800 -0.038 0.000 0.955 1779 D HN 0.443 nan 8.370 nan 0.000 0.465 1780 D N 0.783 121.178 120.400 -0.007 0.000 2.117 1780 D HA -0.115 4.525 4.640 0.000 0.000 0.197 1780 D C 1.980 178.352 176.300 0.119 0.000 0.987 1780 D CA 0.722 54.751 54.000 0.048 0.000 0.829 1780 D CB -0.073 40.743 40.800 0.027 0.000 0.961 1780 D HN 0.230 nan 8.370 nan 0.000 0.460 1781 E N 0.890 121.154 120.200 0.107 0.000 2.106 1781 E HA -0.131 4.220 4.350 0.000 0.000 0.192 1781 E C 1.965 178.767 176.600 0.337 0.000 0.984 1781 E CA 0.583 57.130 56.400 0.246 0.000 0.806 1781 E CB -0.161 29.706 29.700 0.277 0.000 0.750 1781 E HN 0.516 nan 8.360 nan 0.000 0.458 1782 E N 0.499 120.840 120.200 0.236 0.000 2.204 1782 E HA -0.067 4.284 4.350 0.000 0.000 0.194 1782 E C 2.100 178.759 176.600 0.099 0.000 0.989 1782 E CA 0.694 57.174 56.400 0.133 0.000 0.824 1782 E CB 0.073 29.745 29.700 -0.046 0.000 0.756 1782 E HN 0.033 nan 8.360 nan 0.000 0.477 1783 S N 0.375 116.143 115.700 0.114 0.000 2.371 1783 S HA -0.145 4.325 4.470 0.000 0.000 0.224 1783 S C 1.355 176.036 174.600 0.134 0.000 1.029 1783 S CA 0.653 58.909 58.200 0.093 0.000 0.978 1783 S CB -0.293 62.953 63.200 0.078 0.000 0.833 1783 S HN 0.437 nan 8.310 nan 0.000 0.466 1784 W N 2.332 123.641 121.300 0.015 0.000 2.335 1784 W HA -0.124 4.537 4.660 0.001 0.000 0.311 1784 W C 1.762 178.275 176.519 -0.010 0.000 1.213 1784 W CA 1.314 58.648 57.345 -0.017 0.000 1.274 1784 W CB -0.405 29.021 29.460 -0.057 0.000 1.148 1784 W HN 0.184 nan 8.180 nan 0.000 0.498 1785 I N 0.499 121.319 120.570 0.418 0.000 2.208 1785 I HA -0.365 3.805 4.170 0.000 0.000 0.245 1785 I C 2.514 178.669 176.117 0.064 0.000 1.097 1785 I CA 1.935 63.420 61.300 0.309 0.000 1.363 1785 I CB -0.724 37.497 38.000 0.369 0.000 1.051 1785 I HN -0.014 nan 8.210 nan 0.000 0.413 1786 K N 0.826 121.257 120.400 0.052 0.000 2.097 1786 K HA -0.225 4.095 4.320 0.000 0.000 0.205 1786 K C 2.169 178.732 176.600 -0.063 0.000 1.050 1786 K CA 1.330 57.626 56.287 0.014 0.000 0.938 1786 K CB -0.054 32.462 32.500 0.026 0.000 0.718 1786 K HN 0.243 nan 8.250 nan 0.000 0.442 1787 E N 0.652 120.776 120.200 -0.127 0.000 2.051 1787 E HA -0.200 4.151 4.350 0.000 0.000 0.192 1787 E C 1.600 178.048 176.600 -0.253 0.000 0.991 1787 E CA 1.148 57.432 56.400 -0.193 0.000 0.799 1787 E CB 0.204 29.753 29.700 -0.251 0.000 0.748 1787 E HN 0.170 nan 8.360 nan 0.000 0.449 1788 K N 0.793 120.969 120.400 -0.375 0.000 2.148 1788 K HA -0.124 4.196 4.320 0.000 0.000 0.204 1788 K C 2.097 178.577 176.600 -0.200 0.000 1.050 1788 K CA 0.682 56.748 56.287 -0.367 0.000 0.942 1788 K CB -0.271 31.895 32.500 -0.558 0.000 0.724 1788 K HN 0.114 nan 8.250 nan 0.000 0.446 1789 K N 1.199 121.518 120.400 -0.135 0.000 2.097 1789 K HA -0.048 4.272 4.320 0.000 0.000 0.205 1789 K C 2.187 178.746 176.600 -0.068 0.000 1.050 1789 K CA 0.677 56.918 56.287 -0.077 0.000 0.938 1789 K CB -0.014 32.469 32.500 -0.028 0.000 0.718 1789 K HN -0.002 nan 8.250 nan 0.000 0.442 1790 L N 1.083 122.260 121.223 -0.076 0.000 2.083 1790 L HA -0.187 4.153 4.340 0.000 0.000 0.209 1790 L C 2.318 179.144 176.870 -0.074 0.000 1.083 1790 L CA 0.924 55.724 54.840 -0.066 0.000 0.752 1790 L CB -0.270 41.751 42.059 -0.063 0.000 0.899 1790 L HN 0.198 nan 8.230 nan 0.000 0.433 1791 L N -0.605 120.562 121.223 -0.093 0.000 2.017 1791 L HA -0.166 4.174 4.340 0.000 0.000 0.208 1791 L C 2.414 179.250 176.870 -0.056 0.000 1.073 1791 L CA 1.312 56.102 54.840 -0.084 0.000 0.745 1791 L CB -0.711 41.283 42.059 -0.108 0.000 0.894 1791 L HN 0.260 nan 8.230 nan 0.000 0.432 1792 V N -5.193 114.694 119.914 -0.045 0.000 3.510 1792 V HA 0.005 4.125 4.120 0.000 0.000 0.270 1792 V C 1.905 177.986 176.094 -0.023 0.000 1.201 1792 V CA 1.081 63.381 62.300 0.000 0.000 1.166 1792 V CB -0.021 31.827 31.823 0.041 0.000 0.825 1792 V HN 0.259 nan 8.190 nan 0.000 0.484 1793 S N 0.443 116.118 115.700 -0.043 0.000 2.607 1793 S HA 0.066 4.537 4.470 0.000 0.000 0.224 1793 S C 1.159 175.716 174.600 -0.071 0.000 0.969 1793 S CA 0.805 58.979 58.200 -0.043 0.000 0.927 1793 S CB -0.341 62.836 63.200 -0.038 0.000 0.772 1793 S HN 0.719 nan 8.310 nan 0.000 0.533 1794 S N 1.996 117.634 115.700 -0.104 0.000 2.544 1794 S HA -0.015 4.455 4.470 0.000 0.000 0.290 1794 S C 0.550 174.970 174.600 -0.300 0.000 1.276 1794 S CA -0.084 58.013 58.200 -0.172 0.000 1.075 1794 S CB 0.243 63.337 63.200 -0.176 0.000 0.849 1794 S HN 0.423 nan 8.310 nan 0.000 0.494 1795 E N 2.825 122.840 120.200 -0.308 0.000 2.423 1795 E HA 0.096 4.447 4.350 0.000 0.000 0.198 1795 E C -0.821 175.401 176.600 -0.631 0.000 1.038 1795 E CA -0.205 55.923 56.400 -0.454 0.000 1.011 1795 E CB 0.269 29.926 29.700 -0.071 0.000 1.118 1795 E HN 0.569 nan 8.360 nan 0.000 0.451 1796 D N -0.087 119.944 120.400 -0.614 0.000 2.313 1796 D HA 0.032 4.672 4.640 0.000 0.000 0.239 1796 D C -0.386 175.559 176.300 -0.592 0.000 1.142 1796 D CA -0.390 53.356 54.000 -0.424 0.000 0.847 1796 D CB 0.428 41.094 40.800 -0.223 0.000 1.082 1796 D HN 0.044 nan 8.370 nan 0.000 0.480 1797 Y N 2.060 122.339 120.300 -0.036 0.000 2.467 1797 Y HA 0.408 4.958 4.550 0.000 0.000 0.250 1797 Y C 1.198 177.079 175.900 -0.032 0.000 1.155 1797 Y CA 0.005 58.080 58.100 -0.042 0.000 1.249 1797 Y CB 0.608 39.041 38.460 -0.045 0.000 1.146 1797 Y HN 0.599 nan 8.280 nan 0.000 0.524 1798 G N 1.520 110.356 108.800 0.061 0.000 3.225 1798 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 1798 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 1798 G C 0.596 175.520 174.900 0.039 0.000 1.105 1798 G CA -0.335 44.786 45.100 0.035 0.000 0.831 1798 G HN 0.391 nan 8.290 nan 0.000 0.578 1799 R N 0.845 121.357 120.500 0.020 0.000 2.152 1799 R HA 0.006 4.347 4.340 0.000 0.000 0.232 1799 R C 0.535 176.844 176.300 0.015 0.000 1.117 1799 R CA 2.055 58.165 56.100 0.017 0.000 0.981 1799 R CB -0.176 30.128 30.300 0.008 0.000 0.870 1799 R HN 0.753 nan 8.270 nan 0.000 0.451 1800 D N -1.543 118.866 120.400 0.014 0.000 2.752 1800 D HA 0.098 4.739 4.640 0.000 0.000 0.313 1800 D C 0.713 177.020 176.300 0.011 0.000 1.225 1800 D CA -0.837 53.169 54.000 0.011 0.000 0.976 1800 D CB 0.265 41.069 40.800 0.007 0.000 1.443 1800 D HN -0.074 nan 8.370 nan 0.000 0.515 1801 L N -0.544 120.684 121.223 0.008 0.000 2.217 1801 L HA -0.058 4.282 4.340 0.000 0.000 0.211 1801 L C 1.858 178.734 176.870 0.009 0.000 1.107 1801 L CA 1.411 56.256 54.840 0.008 0.000 0.783 1801 L CB -0.424 41.638 42.059 0.006 0.000 0.919 1801 L HN 0.511 nan 8.230 nan 0.000 0.442 1802 T N -0.799 113.759 114.554 0.008 0.000 2.857 1802 T HA -0.065 4.285 4.350 0.000 0.000 0.266 1802 T C 1.823 176.527 174.700 0.008 0.000 1.048 1802 T CA 1.139 63.243 62.100 0.007 0.000 1.139 1802 T CB -0.297 68.574 68.868 0.005 0.000 0.874 1802 T HN 0.512 nan 8.240 nan 0.000 0.455 1803 G N 0.672 109.477 108.800 0.008 0.000 2.408 1803 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 1803 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 1803 G C 1.684 176.590 174.900 0.011 0.000 1.150 1803 G CA 0.601 45.705 45.100 0.007 0.000 0.776 1803 G HN 0.417 nan 8.290 nan 0.000 0.542 1804 V N 0.085 120.009 119.914 0.018 0.000 2.667 1804 V HA -0.080 4.041 4.120 0.000 0.000 0.252 1804 V C 2.619 178.726 176.094 0.022 0.000 1.065 1804 V CA 2.406 64.722 62.300 0.025 0.000 1.083 1804 V CB 0.108 31.951 31.823 0.033 0.000 0.692 1804 V HN 0.516 nan 8.190 nan 0.000 0.468 1805 Q N -0.229 119.582 119.800 0.018 0.000 2.119 1805 Q HA -0.223 4.118 4.340 0.000 0.000 0.201 1805 Q C 1.937 177.948 176.000 0.019 0.000 0.972 1805 Q CA 2.310 58.123 55.803 0.018 0.000 0.847 1805 Q CB -0.041 28.706 28.738 0.014 0.000 0.903 1805 Q HN 0.802 nan 8.270 nan 0.000 0.433 1806 N N -0.457 118.252 118.700 0.015 0.000 2.171 1806 N HA -0.066 4.674 4.740 0.000 0.000 0.184 1806 N C 1.573 177.094 175.510 0.018 0.000 1.021 1806 N CA 0.823 53.881 53.050 0.013 0.000 0.854 1806 N CB 0.084 38.574 38.487 0.006 0.000 0.994 1806 N HN 0.163 nan 8.380 nan 0.000 0.426 1807 L N 0.388 121.622 121.223 0.017 0.000 2.141 1807 L HA -0.068 4.272 4.340 0.000 0.000 0.209 1807 L C 2.481 179.384 176.870 0.055 0.000 1.094 1807 L CA 0.836 55.690 54.840 0.023 0.000 0.763 1807 L CB -0.246 41.815 42.059 0.003 0.000 0.908 1807 L HN 0.197 nan 8.230 nan 0.000 0.437 1808 R N 0.704 121.235 120.500 0.052 0.000 2.093 1808 R HA -0.159 4.181 4.340 0.000 0.000 0.224 1808 R C 2.326 178.676 176.300 0.084 0.000 1.101 1808 R CA 1.233 57.376 56.100 0.072 0.000 0.979 1808 R CB 0.031 30.359 30.300 0.047 0.000 0.877 1808 R HN 0.191 nan 8.270 nan 0.000 0.441 1809 K N 0.688 121.120 120.400 0.054 0.000 2.057 1809 K HA -0.127 4.194 4.320 0.000 0.000 0.206 1809 K C 1.895 178.519 176.600 0.039 0.000 1.050 1809 K CA 1.421 57.732 56.287 0.042 0.000 0.935 1809 K CB 0.117 32.633 32.500 0.027 0.000 0.715 1809 K HN 0.058 nan 8.250 nan 0.000 0.439 1810 K N -0.747 119.678 120.400 0.041 0.000 2.097 1810 K HA -0.215 4.105 4.320 0.000 0.000 0.206 1810 K C 2.114 178.736 176.600 0.037 0.000 1.049 1810 K CA 1.751 58.056 56.287 0.030 0.000 0.933 1810 K CB -0.209 32.306 32.500 0.024 0.000 0.717 1810 K HN 0.293 nan 8.250 nan 0.000 0.442 1811 H N 0.887 119.952 119.070 -0.008 0.000 2.436 1811 H HA 0.051 4.607 4.556 0.001 0.000 0.294 1811 H C 1.590 176.919 175.328 0.002 0.000 1.048 1811 H CA 1.398 57.441 56.048 -0.008 0.000 1.353 1811 H CB 0.389 30.151 29.762 -0.001 0.000 1.414 1811 H HN 0.003 nan 8.280 nan 0.000 0.536 1812 K N 0.068 120.481 120.400 0.021 0.000 2.097 1812 K HA -0.067 4.253 4.320 0.000 0.000 0.205 1812 K C 2.270 178.845 176.600 -0.042 0.000 1.050 1812 K CA 0.934 57.216 56.287 -0.007 0.000 0.938 1812 K CB 0.082 32.602 32.500 0.034 0.000 0.718 1812 K HN 0.303 nan 8.250 nan 0.000 0.442 1813 R N 0.809 121.290 120.500 -0.032 0.000 2.081 1813 R HA -0.105 4.235 4.340 0.000 0.000 0.235 1813 R C 2.447 178.719 176.300 -0.047 0.000 1.131 1813 R CA 1.022 57.109 56.100 -0.022 0.000 0.960 1813 R CB -0.387 29.908 30.300 -0.007 0.000 0.856 1813 R HN 0.168 nan 8.270 nan 0.000 0.436 1814 L N 1.197 122.350 121.223 -0.117 0.000 2.056 1814 L HA -0.147 4.194 4.340 0.000 0.000 0.207 1814 L C 2.098 178.875 176.870 -0.154 0.000 1.078 1814 L CA 1.562 56.309 54.840 -0.156 0.000 0.749 1814 L CB -0.095 41.822 42.059 -0.236 0.000 0.901 1814 L HN 0.117 nan 8.230 nan 0.000 0.433 1815 E N 0.152 120.214 120.200 -0.230 0.000 2.106 1815 E HA -0.205 4.146 4.350 0.000 0.000 0.192 1815 E C 2.173 178.768 176.600 -0.008 0.000 0.984 1815 E CA 1.231 57.548 56.400 -0.139 0.000 0.806 1815 E CB -0.247 29.370 29.700 -0.138 0.000 0.750 1815 E HN 0.667 nan 8.360 nan 0.000 0.458 1816 A N 1.416 124.239 122.820 0.006 0.000 1.969 1816 A HA -0.197 4.123 4.320 0.000 0.000 0.218 1816 A C 1.997 179.646 177.584 0.108 0.000 1.169 1816 A CA 1.348 53.417 52.037 0.053 0.000 0.635 1816 A CB -0.367 18.658 19.000 0.040 0.000 0.810 1816 A HN 0.191 nan 8.150 nan 0.000 0.445 1817 E N -0.016 120.259 120.200 0.124 0.000 2.077 1817 E HA -0.136 4.215 4.350 0.000 0.000 0.193 1817 E C 1.919 178.754 176.600 0.390 0.000 0.989 1817 E CA 1.171 57.717 56.400 0.243 0.000 0.800 1817 E CB -0.282 29.554 29.700 0.226 0.000 0.746 1817 E HN 0.633 nan 8.360 nan 0.000 0.452 1818 L N 0.466 121.887 121.223 0.330 0.000 2.056 1818 L HA -0.145 4.195 4.340 0.000 0.000 0.207 1818 L C 2.617 179.752 176.870 0.443 0.000 1.078 1818 L CA 0.984 56.098 54.840 0.456 0.000 0.749 1818 L CB -0.574 41.583 42.059 0.164 0.000 0.901 1818 L HN 0.151 nan 8.230 nan 0.000 0.433 1819 A N 0.193 123.169 122.820 0.259 0.000 1.933 1819 A HA -0.100 4.220 4.320 0.000 0.000 0.218 1819 A C 2.486 180.172 177.584 0.171 0.000 1.175 1819 A CA 1.631 53.791 52.037 0.205 0.000 0.628 1819 A CB -0.555 18.520 19.000 0.126 0.000 0.814 1819 A HN 0.397 nan 8.150 nan 0.000 0.444 1820 A N -1.802 121.117 122.820 0.166 0.000 2.066 1820 A HA -0.055 4.265 4.320 0.000 0.000 0.218 1820 A C 1.901 179.521 177.584 0.060 0.000 1.157 1820 A CA 1.698 53.798 52.037 0.105 0.000 0.670 1820 A CB -0.646 18.422 19.000 0.113 0.000 0.804 1820 A HN 0.680 nan 8.150 nan 0.000 0.453 1821 H N -0.832 118.241 119.070 0.006 0.000 2.535 1821 H HA 0.135 4.692 4.556 0.001 0.000 0.273 1821 H C 1.839 177.008 175.328 -0.264 0.000 0.983 1821 H CA 1.090 57.008 56.048 -0.217 0.000 1.238 1821 H CB 0.097 29.583 29.762 -0.461 0.000 1.412 1821 H HN 0.621 nan 8.280 nan 0.000 0.562 1822 E N -0.040 120.134 120.200 -0.043 0.000 2.118 1822 E HA -0.129 4.221 4.350 0.000 0.000 0.195 1822 E C -0.748 175.708 176.600 -0.240 0.000 0.992 1822 E CA 1.111 57.418 56.400 -0.155 0.000 0.804 1822 E CB -0.273 29.494 29.700 0.112 0.000 0.741 1822 E HN 0.472 nan 8.360 nan 0.000 0.458 1823 P HA -0.182 nan 4.420 nan 0.000 0.216 1823 P C 0.882 178.037 177.300 -0.242 0.000 1.150 1823 P CA 1.959 64.954 63.100 -0.176 0.000 0.837 1823 P CB -0.040 31.577 31.700 -0.137 0.000 0.786 1824 A N -0.462 122.126 122.820 -0.387 0.000 1.902 1824 A HA -0.176 4.144 4.320 0.000 0.000 0.217 1824 A C 2.081 179.482 177.584 -0.306 0.000 1.181 1824 A CA 1.447 53.230 52.037 -0.423 0.000 0.623 1824 A CB -1.453 17.088 19.000 -0.765 0.000 0.818 1824 A HN 0.035 nan 8.150 nan 0.000 0.443 1825 I N -0.156 120.177 120.570 -0.395 0.000 2.226 1825 I HA -0.249 3.921 4.170 0.000 0.000 0.245 1825 I C 2.615 178.661 176.117 -0.118 0.000 1.100 1825 I CA 1.969 63.086 61.300 -0.305 0.000 1.374 1825 I CB -1.552 35.858 38.000 -0.983 0.000 1.057 1825 I HN 0.562 nan 8.210 nan 0.000 0.413 1826 Q N 0.967 120.668 119.800 -0.166 0.000 2.124 1826 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 1826 Q C 2.253 178.231 176.000 -0.036 0.000 0.977 1826 Q CA 2.050 57.809 55.803 -0.073 0.000 0.850 1826 Q CB -0.355 28.337 28.738 -0.077 0.000 0.901 1826 Q HN 0.508 nan 8.270 nan 0.000 0.429 1827 G N -0.317 108.444 108.800 -0.064 0.000 2.422 1827 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 1827 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 1827 G C 1.394 176.297 174.900 0.006 0.000 1.146 1827 G CA 0.963 46.036 45.100 -0.045 0.000 0.769 1827 G HN 0.300 nan 8.290 nan 0.000 0.547 1828 V N 1.021 120.950 119.914 0.025 0.000 2.295 1828 V HA -0.117 4.003 4.120 0.000 0.000 0.246 1828 V C 2.915 179.104 176.094 0.159 0.000 1.049 1828 V CA 1.424 63.771 62.300 0.077 0.000 1.024 1828 V CB -0.436 31.272 31.823 -0.192 0.000 0.648 1828 V HN 0.348 nan 8.190 nan 0.000 0.447 1829 L N -0.246 121.065 121.223 0.147 0.000 2.083 1829 L HA -0.184 4.157 4.340 0.000 0.000 0.209 1829 L C 2.354 179.249 176.870 0.042 0.000 1.083 1829 L CA 1.548 56.467 54.840 0.132 0.000 0.752 1829 L CB -0.778 41.361 42.059 0.133 0.000 0.899 1829 L HN 0.344 nan 8.230 nan 0.000 0.433 1830 D N -0.607 119.799 120.400 0.010 0.000 2.117 1830 D HA -0.127 4.513 4.640 0.000 0.000 0.198 1830 D C 2.219 178.471 176.300 -0.081 0.000 0.982 1830 D CA 1.512 55.493 54.000 -0.031 0.000 0.828 1830 D CB -0.184 40.597 40.800 -0.032 0.000 0.967 1830 D HN 0.208 nan 8.370 nan 0.000 0.464 1831 T N -0.104 114.396 114.554 -0.089 0.000 2.777 1831 T HA -0.060 4.290 4.350 0.000 0.000 0.266 1831 T C 1.979 176.392 174.700 -0.477 0.000 1.040 1831 T CA 1.417 63.388 62.100 -0.215 0.000 1.141 1831 T CB -0.598 68.201 68.868 -0.115 0.000 0.868 1831 T HN 0.242 nan 8.240 nan 0.000 0.444 1832 G N 1.444 109.945 108.800 -0.498 0.000 2.442 1832 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 1832 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 1832 G C 1.492 176.227 174.900 -0.275 0.000 1.141 1832 G CA 1.085 45.852 45.100 -0.554 0.000 0.763 1832 G HN 0.465 nan 8.290 nan 0.000 0.554 1833 K N 0.560 120.871 120.400 -0.148 0.000 2.026 1833 K HA -0.081 4.239 4.320 0.000 0.000 0.208 1833 K C 2.482 179.004 176.600 -0.130 0.000 1.048 1833 K CA 1.367 57.596 56.287 -0.097 0.000 0.929 1833 K CB -0.192 32.274 32.500 -0.056 0.000 0.713 1833 K HN 0.214 nan 8.250 nan 0.000 0.439 1834 K N 0.566 120.870 120.400 -0.159 0.000 2.032 1834 K HA -0.123 4.197 4.320 0.000 0.000 0.209 1834 K C 2.182 178.671 176.600 -0.184 0.000 1.048 1834 K CA 1.545 57.740 56.287 -0.153 0.000 0.927 1834 K CB -0.151 32.258 32.500 -0.152 0.000 0.712 1834 K HN 0.180 nan 8.250 nan 0.000 0.441 1835 L N 0.336 121.392 121.223 -0.278 0.000 2.093 1835 L HA -0.165 4.175 4.340 0.000 0.000 0.208 1835 L C 2.674 179.420 176.870 -0.205 0.000 1.085 1835 L CA 0.873 55.538 54.840 -0.292 0.000 0.755 1835 L CB -0.433 41.339 42.059 -0.480 0.000 0.904 1835 L HN 0.204 nan 8.230 nan 0.000 0.435 1836 S N -0.185 115.410 115.700 -0.175 0.000 2.355 1836 S HA -0.188 4.282 4.470 0.000 0.000 0.222 1836 S C 1.589 176.143 174.600 -0.078 0.000 1.031 1836 S CA 1.535 59.676 58.200 -0.099 0.000 0.993 1836 S CB -0.146 63.017 63.200 -0.062 0.000 0.859 1836 S HN 0.392 nan 8.310 nan 0.000 0.453 1837 D N 1.231 121.583 120.400 -0.081 0.000 2.178 1837 D HA -0.041 4.599 4.640 0.000 0.000 0.201 1837 D C 1.094 177.353 176.300 -0.067 0.000 0.980 1837 D CA 0.950 54.911 54.000 -0.064 0.000 0.842 1837 D CB -0.343 40.421 40.800 -0.061 0.000 0.948 1837 D HN 0.427 nan 8.370 nan 0.000 0.472 1838 D N 0.028 120.376 120.400 -0.086 0.000 2.339 1838 D HA -0.033 4.607 4.640 0.000 0.000 0.217 1838 D C 0.541 176.787 176.300 -0.089 0.000 1.050 1838 D CA -0.092 53.857 54.000 -0.085 0.000 0.856 1838 D CB -0.112 40.631 40.800 -0.095 0.000 0.922 1838 D HN 0.151 nan 8.370 nan 0.000 0.518 1839 N N 1.231 119.878 118.700 -0.088 0.000 2.513 1839 N HA -0.042 4.698 4.740 0.000 0.000 0.268 1839 N C 0.930 176.395 175.510 -0.076 0.000 1.180 1839 N CA 0.697 53.694 53.050 -0.089 0.000 0.948 1839 N CB 1.245 39.686 38.487 -0.076 0.000 1.083 1839 N HN -0.024 nan 8.380 nan 0.000 0.455 1840 T N 0.298 114.796 114.554 -0.093 0.000 2.975 1840 T HA 0.105 4.456 4.350 0.000 0.000 0.257 1840 T C 1.649 176.293 174.700 -0.094 0.000 1.003 1840 T CA -0.152 61.895 62.100 -0.088 0.000 0.932 1840 T CB -0.324 68.481 68.868 -0.106 0.000 1.087 1840 T HN 0.610 nan 8.240 nan 0.000 0.512 1841 I N -1.188 119.316 120.570 -0.110 0.000 3.883 1841 I HA 0.645 4.815 4.170 0.000 0.000 0.326 1841 I C 0.818 176.951 176.117 0.026 0.000 1.283 1841 I CA -0.213 61.035 61.300 -0.086 0.000 1.161 1841 I CB -0.149 37.728 38.000 -0.206 0.000 1.012 1841 I HN 0.368 nan 8.210 nan 0.000 0.421 1842 G N 3.001 111.809 108.800 0.015 0.000 2.841 1842 G HA2 -0.096 3.864 3.960 0.000 0.000 0.684 1842 G HA3 -0.096 3.864 3.960 0.000 0.000 0.684 1842 G C -0.091 174.833 174.900 0.040 0.000 1.273 1842 G CA -0.154 44.970 45.100 0.040 0.000 0.811 1842 G HN 0.484 nan 8.290 nan 0.000 0.631 1843 K N 0.280 120.702 120.400 0.037 0.000 2.358 1843 K HA 0.301 4.621 4.320 0.000 0.000 0.200 1843 K C 1.216 177.855 176.600 0.065 0.000 1.030 1843 K CA 0.520 56.833 56.287 0.044 0.000 1.097 1843 K CB 0.722 33.234 32.500 0.020 0.000 0.862 1843 K HN 0.507 nan 8.250 nan 0.000 0.534 1844 E N 1.930 122.167 120.200 0.062 0.000 2.118 1844 E HA -0.230 4.121 4.350 0.000 0.000 0.195 1844 E C 1.763 178.398 176.600 0.059 0.000 0.992 1844 E CA 1.462 57.895 56.400 0.054 0.000 0.804 1844 E CB 0.099 29.826 29.700 0.045 0.000 0.741 1844 E HN 0.514 nan 8.360 nan 0.000 0.458 1845 E N 0.881 121.131 120.200 0.083 0.000 2.051 1845 E HA -0.128 4.222 4.350 0.000 0.000 0.189 1845 E C 2.174 178.815 176.600 0.069 0.000 0.979 1845 E CA 0.395 56.819 56.400 0.039 0.000 0.803 1845 E CB -0.002 29.732 29.700 0.055 0.000 0.761 1845 E HN 0.200 nan 8.360 nan 0.000 0.451 1846 I N 0.796 121.523 120.570 0.262 0.000 2.286 1846 I HA -0.312 3.859 4.170 0.000 0.000 0.248 1846 I C 2.274 178.507 176.117 0.193 0.000 1.115 1846 I CA 1.267 62.780 61.300 0.355 0.000 1.392 1846 I CB 0.002 38.185 38.000 0.306 0.000 1.065 1846 I HN 0.254 nan 8.210 nan 0.000 0.418 1847 Q N 0.022 119.894 119.800 0.119 0.000 2.061 1847 Q HA -0.295 4.045 4.340 0.000 0.000 0.204 1847 Q C 2.214 178.264 176.000 0.084 0.000 0.984 1847 Q CA 1.966 57.822 55.803 0.089 0.000 0.846 1847 Q CB -0.152 28.623 28.738 0.062 0.000 0.902 1847 Q HN 0.632 nan 8.270 nan 0.000 0.421 1848 Q N -0.312 119.523 119.800 0.058 0.000 2.079 1848 Q HA -0.103 4.238 4.340 0.000 0.000 0.200 1848 Q C 2.129 178.159 176.000 0.051 0.000 0.974 1848 Q CA 0.785 56.612 55.803 0.041 0.000 0.840 1848 Q CB 0.085 28.828 28.738 0.008 0.000 0.898 1848 Q HN 0.138 nan 8.270 nan 0.000 0.430 1849 R N 0.422 120.937 120.500 0.025 0.000 2.090 1849 R HA -0.018 4.322 4.340 0.000 0.000 0.228 1849 R C 2.226 178.613 176.300 0.145 0.000 1.110 1849 R CA 0.890 56.998 56.100 0.015 0.000 0.973 1849 R CB -0.579 29.634 30.300 -0.145 0.000 0.869 1849 R HN 0.309 nan 8.270 nan 0.000 0.440 1850 L N 0.146 121.482 121.223 0.187 0.000 2.027 1850 L HA -0.121 4.219 4.340 0.000 0.000 0.206 1850 L C 2.612 179.640 176.870 0.263 0.000 1.074 1850 L CA 1.405 56.395 54.840 0.249 0.000 0.745 1850 L CB -0.644 41.546 42.059 0.217 0.000 0.898 1850 L HN 0.129 nan 8.230 nan 0.000 0.433 1851 A N -0.459 122.469 122.820 0.181 0.000 1.908 1851 A HA -0.303 4.017 4.320 0.000 0.000 0.218 1851 A C 2.270 179.956 177.584 0.169 0.000 1.181 1851 A CA 2.051 54.177 52.037 0.149 0.000 0.627 1851 A CB -0.633 18.427 19.000 0.099 0.000 0.818 1851 A HN 0.531 nan 8.150 nan 0.000 0.445 1852 Q N -1.988 117.926 119.800 0.190 0.000 2.172 1852 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 1852 Q C 1.826 178.073 176.000 0.412 0.000 0.964 1852 Q CA 1.530 57.466 55.803 0.223 0.000 0.855 1852 Q CB -0.242 28.619 28.738 0.205 0.000 0.918 1852 Q HN 0.632 nan 8.270 nan 0.000 0.444 1853 F N 0.356 120.442 119.950 0.227 0.000 2.113 1853 F HA -0.155 4.371 4.527 -0.000 0.000 0.297 1853 F C 1.869 177.826 175.800 0.261 0.000 1.103 1853 F CA 1.220 59.359 58.000 0.233 0.000 1.248 1853 F CB -0.412 38.662 39.000 0.122 0.000 0.999 1853 F HN -0.099 nan 8.300 nan 0.000 0.475 1854 V N 0.662 120.697 119.914 0.201 0.000 2.343 1854 V HA -0.306 3.814 4.120 0.000 0.000 0.247 1854 V C 2.167 178.320 176.094 0.098 0.000 1.051 1854 V CA 2.217 64.578 62.300 0.102 0.000 1.036 1854 V CB -0.759 31.153 31.823 0.149 0.000 0.654 1854 V HN 0.287 nan 8.190 nan 0.000 0.451 1855 D N -0.796 119.656 120.400 0.087 0.000 2.123 1855 D HA -0.192 4.448 4.640 0.000 0.000 0.196 1855 D C 2.054 178.336 176.300 -0.030 0.000 0.992 1855 D CA 1.770 55.773 54.000 0.005 0.000 0.833 1855 D CB -0.287 40.480 40.800 -0.054 0.000 0.954 1855 D HN 0.602 nan 8.370 nan 0.000 0.455 1856 H N -0.927 118.165 119.070 0.037 0.000 2.321 1856 H HA -0.083 4.473 4.556 0.000 0.000 0.300 1856 H C 1.998 177.350 175.328 0.040 0.000 1.087 1856 H CA 1.495 57.566 56.048 0.038 0.000 1.319 1856 H CB -0.102 29.705 29.762 0.076 0.000 1.379 1856 H HN 0.277 nan 8.280 nan 0.000 0.501 1857 W N 2.112 123.355 121.300 -0.095 0.000 2.379 1857 W HA -0.170 4.490 4.660 0.000 0.000 0.307 1857 W C 1.475 177.965 176.519 -0.047 0.000 1.200 1857 W CA 1.242 58.514 57.345 -0.121 0.000 1.297 1857 W CB -0.019 29.278 29.460 -0.272 0.000 1.140 1857 W HN 0.140 nan 8.180 nan 0.000 0.507 1858 K N 0.253 120.623 120.400 -0.051 0.000 2.097 1858 K HA -0.246 4.075 4.320 0.000 0.000 0.206 1858 K C 1.976 178.486 176.600 -0.150 0.000 1.049 1858 K CA 1.778 57.995 56.287 -0.118 0.000 0.933 1858 K CB -0.468 32.023 32.500 -0.015 0.000 0.717 1858 K HN 0.233 nan 8.250 nan 0.000 0.442 1859 E N 1.068 121.202 120.200 -0.110 0.000 2.051 1859 E HA -0.212 4.138 4.350 0.000 0.000 0.192 1859 E C 2.064 178.586 176.600 -0.130 0.000 0.991 1859 E CA 0.836 57.175 56.400 -0.101 0.000 0.799 1859 E CB 0.017 29.666 29.700 -0.085 0.000 0.748 1859 E HN 0.125 nan 8.360 nan 0.000 0.449 1860 L N 1.496 122.616 121.223 -0.172 0.000 2.017 1860 L HA -0.177 4.164 4.340 0.000 0.000 0.208 1860 L C 2.075 178.765 176.870 -0.301 0.000 1.073 1860 L CA 1.847 56.555 54.840 -0.220 0.000 0.745 1860 L CB -0.377 41.534 42.059 -0.247 0.000 0.894 1860 L HN -0.043 nan 8.230 nan 0.000 0.432 1861 K N -0.341 119.784 120.400 -0.458 0.000 2.057 1861 K HA -0.226 4.094 4.320 0.000 0.000 0.207 1861 K C 2.160 178.649 176.600 -0.185 0.000 1.049 1861 K CA 1.777 57.832 56.287 -0.386 0.000 0.931 1861 K CB -0.373 31.852 32.500 -0.459 0.000 0.714 1861 K HN 0.514 nan 8.250 nan 0.000 0.440 1862 Q N 1.005 120.716 119.800 -0.148 0.000 2.123 1862 Q HA -0.082 4.259 4.340 0.000 0.000 0.199 1862 Q C 1.967 177.934 176.000 -0.055 0.000 0.966 1862 Q CA 1.074 56.828 55.803 -0.081 0.000 0.845 1862 Q CB -0.257 28.441 28.738 -0.068 0.000 0.907 1862 Q HN 0.157 nan 8.270 nan 0.000 0.439 1863 L N 0.164 121.350 121.223 -0.061 0.000 2.072 1863 L HA 0.148 4.488 4.340 0.000 0.000 0.205 1863 L C 2.186 179.061 176.870 0.007 0.000 1.079 1863 L CA 1.929 56.751 54.840 -0.029 0.000 0.752 1863 L CB -1.079 40.957 42.059 -0.038 0.000 0.906 1863 L HN 0.282 nan 8.230 nan 0.000 0.436 1864 A N -0.479 122.346 122.820 0.009 0.000 1.908 1864 A HA -0.187 4.134 4.320 0.000 0.000 0.218 1864 A C 2.414 180.110 177.584 0.187 0.000 1.181 1864 A CA 2.012 54.126 52.037 0.128 0.000 0.627 1864 A CB -1.124 17.875 19.000 -0.002 0.000 0.818 1864 A HN 0.542 nan 8.150 nan 0.000 0.445 1865 A N -0.511 122.349 122.820 0.067 0.000 1.929 1865 A HA 0.281 4.601 4.320 0.000 0.000 0.216 1865 A C 2.468 180.062 177.584 0.016 0.000 1.176 1865 A CA 1.752 53.822 52.037 0.055 0.000 0.628 1865 A CB -0.878 18.128 19.000 0.009 0.000 0.816 1865 A HN 1.021 nan 8.150 nan 0.000 0.444 1866 A N -0.117 122.702 122.820 -0.003 0.000 1.930 1866 A HA -0.124 4.196 4.320 0.000 0.000 0.217 1866 A C 2.223 179.787 177.584 -0.033 0.000 1.175 1866 A CA 1.698 53.722 52.037 -0.021 0.000 0.627 1866 A CB -0.426 18.565 19.000 -0.015 0.000 0.815 1866 A HN 0.559 nan 8.150 nan 0.000 0.443 1867 R N -0.564 119.914 120.500 -0.036 0.000 2.073 1867 R HA -0.037 4.304 4.340 0.000 0.000 0.229 1867 R C 2.247 178.379 176.300 -0.280 0.000 1.120 1867 R CA 1.469 57.523 56.100 -0.076 0.000 0.967 1867 R CB -0.721 29.515 30.300 -0.107 0.000 0.862 1867 R HN 0.402 nan 8.270 nan 0.000 0.436 1868 G N 0.399 108.949 108.800 -0.416 0.000 2.440 1868 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 1868 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 1868 G C 1.239 176.070 174.900 -0.115 0.000 1.154 1868 G CA 0.727 45.633 45.100 -0.323 0.000 0.767 1868 G HN 0.420 nan 8.290 nan 0.000 0.552 1869 Q N -0.246 119.510 119.800 -0.073 0.000 2.124 1869 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 1869 Q C 2.735 178.683 176.000 -0.088 0.000 0.977 1869 Q CA 1.008 56.774 55.803 -0.061 0.000 0.850 1869 Q CB -0.113 28.593 28.738 -0.053 0.000 0.901 1869 Q HN 0.396 nan 8.270 nan 0.000 0.429 1870 R N 0.076 120.505 120.500 -0.118 0.000 2.235 1870 R HA -0.003 4.338 4.340 0.000 0.000 0.213 1870 R C 1.594 177.840 176.300 -0.091 0.000 1.059 1870 R CA 0.587 56.569 56.100 -0.196 0.000 0.997 1870 R CB 0.077 30.127 30.300 -0.417 0.000 0.884 1870 R HN 0.214 nan 8.270 nan 0.000 0.462 1871 L N 0.393 121.598 121.223 -0.030 0.000 2.592 1871 L HA 0.097 4.437 4.340 0.000 0.000 0.227 1871 L C 0.456 177.321 176.870 -0.008 0.000 1.127 1871 L CA 0.044 54.887 54.840 0.006 0.000 0.884 1871 L CB -0.097 41.949 42.059 -0.023 0.000 1.065 1871 L HN 0.155 nan 8.230 nan 0.000 0.457 1872 E N 0.000 120.185 120.200 -0.025 0.000 2.725 1872 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1872 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 1872 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 1872 E HN 0.000 nan 8.360 nan 0.000 0.440