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 2ow3_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSXXXXKD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SXICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTEFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI DATA SEQUENCE Q 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.562 174.600 -0.063 0.000 1.055 35 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 35 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 36 K N 2.567 122.923 120.400 -0.075 0.000 2.184 36 K HA 0.354 4.674 4.320 -0.000 0.000 0.259 36 K C -0.477 176.034 176.600 -0.148 0.000 1.119 36 K CA -0.194 56.037 56.287 -0.093 0.000 0.991 36 K CB 0.558 33.011 32.500 -0.079 0.000 1.522 36 K HN 0.451 nan 8.250 nan 0.000 0.405 37 V N 4.086 123.908 119.914 -0.154 0.000 2.427 37 V HA 0.062 4.181 4.120 -0.000 0.000 0.268 37 V C 0.514 176.441 176.094 -0.278 0.000 1.046 37 V CA -0.208 61.961 62.300 -0.220 0.000 0.970 37 V CB 0.975 32.704 31.823 -0.157 0.000 1.001 37 V HN 0.573 nan 8.190 nan 0.000 0.476 38 T N 4.247 118.515 114.554 -0.476 0.000 2.910 38 T HA 0.393 4.743 4.350 -0.000 0.000 0.293 38 T C 0.212 174.681 174.700 -0.386 0.000 1.015 38 T CA -0.168 61.649 62.100 -0.471 0.000 1.094 38 T CB 0.829 69.291 68.868 -0.676 0.000 0.968 38 T HN 0.747 nan 8.240 nan 0.000 0.521 39 T N 2.561 116.987 114.554 -0.213 0.000 2.949 39 T HA 0.573 4.923 4.350 -0.000 0.000 0.300 39 T C -0.191 174.427 174.700 -0.138 0.000 0.988 39 T CA -0.740 61.269 62.100 -0.152 0.000 0.993 39 T CB 0.933 69.728 68.868 -0.122 0.000 0.984 39 T HN 0.613 nan 8.240 nan 0.000 0.442 40 V N 0.746 120.541 119.914 -0.198 0.000 3.126 40 V HA 0.914 5.034 4.120 -0.000 0.000 0.314 40 V C -0.644 175.285 176.094 -0.275 0.000 1.138 40 V CA -1.007 61.132 62.300 -0.268 0.000 1.034 40 V CB 1.901 33.381 31.823 -0.572 0.000 1.075 40 V HN 0.519 nan 8.190 nan 0.000 0.442 41 V N 1.735 121.526 119.914 -0.206 0.000 2.370 41 V HA 0.851 4.971 4.120 -0.000 0.000 0.279 41 V C 0.445 176.438 176.094 -0.170 0.000 1.029 41 V CA 0.339 62.545 62.300 -0.156 0.000 0.870 41 V CB 0.738 32.523 31.823 -0.063 0.000 0.984 41 V HN 1.420 nan 8.190 nan 0.000 0.451 42 A N 3.294 125.993 122.820 -0.202 0.000 2.393 42 A HA 0.745 5.065 4.320 -0.000 0.000 0.306 42 A C -0.128 177.400 177.584 -0.094 0.000 1.050 42 A CA -0.545 51.392 52.037 -0.167 0.000 0.724 42 A CB 1.492 20.310 19.000 -0.303 0.000 1.248 42 A HN 0.651 nan 8.150 nan 0.000 0.424 43 T N 4.983 119.382 114.554 -0.258 0.000 2.749 43 T HA 0.435 4.785 4.350 -0.000 0.000 0.295 43 T C -2.467 172.165 174.700 -0.113 0.000 0.936 43 T CA -0.543 61.373 62.100 -0.307 0.000 1.060 43 T CB 0.517 68.941 68.868 -0.739 0.000 0.904 43 T HN 0.415 nan 8.240 nan 0.000 0.500 44 P HA 0.087 nan 4.420 nan 0.000 0.266 44 P C 1.105 178.458 177.300 0.088 0.000 1.193 44 P CA 0.033 63.161 63.100 0.045 0.000 0.770 44 P CB 0.465 32.183 31.700 0.031 0.000 0.836 45 G N 1.952 110.767 108.800 0.026 0.000 2.395 45 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.214 45 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.214 45 G C 0.911 175.859 174.900 0.081 0.000 1.177 45 G CA 0.398 45.561 45.100 0.106 0.000 0.794 45 G HN 0.601 nan 8.290 nan 0.000 0.532 46 Q N 0.359 120.176 119.800 0.029 0.000 2.353 46 Q HA 0.212 4.551 4.340 -0.000 0.000 0.240 46 Q C 1.486 177.511 176.000 0.043 0.000 0.868 46 Q CA 0.548 56.371 55.803 0.033 0.000 0.944 46 Q CB -0.105 28.642 28.738 0.016 0.000 1.104 46 Q HN 0.291 nan 8.270 nan 0.000 0.531 47 G N 3.261 112.083 108.800 0.036 0.000 2.516 47 G HA2 0.374 4.333 3.960 -0.000 0.000 0.276 47 G HA3 0.374 4.333 3.960 -0.000 0.000 0.276 47 G C -2.080 172.854 174.900 0.057 0.000 1.390 47 G CA -0.684 44.440 45.100 0.039 0.000 1.050 47 G HN 0.147 nan 8.290 nan 0.000 0.519 48 P HA 0.179 nan 4.420 nan 0.000 0.276 48 P C -0.852 176.487 177.300 0.065 0.000 1.244 48 P CA -0.516 62.618 63.100 0.057 0.000 0.801 48 P CB 0.963 32.690 31.700 0.045 0.000 1.006 49 D N 2.209 122.653 120.400 0.073 0.000 2.489 49 D HA 0.030 4.669 4.640 -0.000 0.000 0.237 49 D C -0.391 175.942 176.300 0.055 0.000 1.212 49 D CA 0.197 54.246 54.000 0.082 0.000 1.058 49 D CB -0.359 40.501 40.800 0.100 0.000 1.098 49 D HN 0.080 nan 8.370 nan 0.000 0.509 50 R N 3.411 123.936 120.500 0.042 0.000 2.721 50 R HA 0.285 4.625 4.340 -0.000 0.000 0.272 50 R C -2.597 173.716 176.300 0.021 0.000 1.721 50 R CA -1.756 54.363 56.100 0.031 0.000 1.325 50 R CB 1.161 31.481 30.300 0.032 0.000 1.271 50 R HN 0.195 nan 8.270 nan 0.000 0.556 51 P HA -0.015 nan 4.420 nan 0.000 0.264 51 P C -0.341 176.952 177.300 -0.012 0.000 1.183 51 P CA 0.388 63.479 63.100 -0.015 0.000 0.763 51 P CB 0.723 32.411 31.700 -0.020 0.000 0.807 52 Q N 0.832 120.616 119.800 -0.028 0.000 2.495 52 Q HA 0.430 4.769 4.340 -0.000 0.000 0.283 52 Q C -0.488 175.452 176.000 -0.102 0.000 1.097 52 Q CA -1.013 54.764 55.803 -0.043 0.000 0.836 52 Q CB 1.717 30.445 28.738 -0.015 0.000 1.426 52 Q HN 0.395 nan 8.270 nan 0.000 0.459 53 E N 0.669 120.810 120.200 -0.099 0.000 2.283 53 E HA 0.441 4.791 4.350 -0.000 0.000 0.278 53 E C -1.118 175.376 176.600 -0.176 0.000 1.027 53 E CA -0.385 55.937 56.400 -0.129 0.000 0.843 53 E CB 1.636 31.282 29.700 -0.089 0.000 1.062 53 E HN 0.133 nan 8.360 nan 0.000 0.401 54 V N 2.080 121.855 119.914 -0.233 0.000 2.808 54 V HA 0.325 4.445 4.120 -0.000 0.000 0.308 54 V C -0.596 175.409 176.094 -0.147 0.000 1.099 54 V CA -0.637 61.506 62.300 -0.260 0.000 0.920 54 V CB 2.347 33.863 31.823 -0.513 0.000 1.014 54 V HN 0.605 nan 8.190 nan 0.000 0.425 55 S N 3.177 118.837 115.700 -0.067 0.000 2.548 55 S HA 0.927 5.397 4.470 -0.000 0.000 0.286 55 S C -1.432 173.220 174.600 0.087 0.000 1.098 55 S CA -0.614 57.575 58.200 -0.019 0.000 0.930 55 S CB 1.855 65.006 63.200 -0.081 0.000 1.070 55 S HN 0.832 nan 8.310 nan 0.000 0.480 56 Y N -1.208 119.025 120.300 -0.112 0.000 2.689 56 Y HA 0.857 5.407 4.550 -0.000 0.000 0.333 56 Y C -0.531 175.328 175.900 -0.067 0.000 1.208 56 Y CA -0.857 57.195 58.100 -0.081 0.000 1.055 56 Y CB 1.228 39.642 38.460 -0.078 0.000 1.304 56 Y HN 0.605 nan 8.280 nan 0.000 0.455 57 T N -0.552 113.992 114.554 -0.017 0.000 2.665 57 T HA 0.411 4.761 4.350 -0.000 0.000 0.303 57 T C -1.846 172.869 174.700 0.025 0.000 1.334 57 T CA 0.046 62.090 62.100 -0.093 0.000 1.011 57 T CB 0.850 69.657 68.868 -0.101 0.000 1.573 57 T HN 0.938 nan 8.240 nan 0.000 0.492 58 D N 0.773 121.171 120.400 -0.003 0.000 2.775 58 D HA -0.097 4.543 4.640 -0.000 0.000 0.235 58 D C -0.357 175.978 176.300 0.058 0.000 1.120 58 D CA 0.955 54.967 54.000 0.020 0.000 0.708 58 D CB -1.949 38.858 40.800 0.011 0.000 1.084 58 D HN 0.507 nan 8.370 nan 0.000 0.434 59 T N 1.307 115.902 114.554 0.068 0.000 2.840 59 T HA 0.219 4.569 4.350 -0.000 0.000 0.276 59 T C 0.805 175.604 174.700 0.166 0.000 0.912 59 T CA -0.057 62.120 62.100 0.128 0.000 1.116 59 T CB 0.469 69.375 68.868 0.063 0.000 0.895 59 T HN 0.272 nan 8.240 nan 0.000 0.570 60 K N 1.373 121.883 120.400 0.184 0.000 2.328 60 K HA 0.662 4.982 4.320 -0.000 0.000 0.246 60 K C -1.017 175.685 176.600 0.170 0.000 0.955 60 K CA -0.994 55.388 56.287 0.159 0.000 0.817 60 K CB 1.459 34.002 32.500 0.072 0.000 1.208 60 K HN 0.101 nan 8.250 nan 0.000 0.432 61 V N 3.570 123.513 119.914 0.048 0.000 2.583 61 V HA 0.118 4.238 4.120 -0.000 0.000 0.287 61 V C 1.255 177.319 176.094 -0.050 0.000 1.051 61 V CA -0.363 61.855 62.300 -0.137 0.000 1.010 61 V CB 0.713 32.398 31.823 -0.231 0.000 0.988 61 V HN 0.905 nan 8.190 nan 0.000 0.478 62 I N 1.040 121.585 120.570 -0.041 0.000 4.187 62 I HA 0.675 4.845 4.170 -0.000 0.000 0.326 62 I C 0.746 176.887 176.117 0.041 0.000 1.302 62 I CA 0.286 61.597 61.300 0.019 0.000 1.196 62 I CB 0.758 38.792 38.000 0.058 0.000 1.095 62 I HN 0.637 nan 8.210 nan 0.000 0.411 63 G N 1.322 110.148 108.800 0.043 0.000 2.646 63 G HA2 0.493 4.453 3.960 -0.000 0.000 0.291 63 G HA3 0.493 4.453 3.960 -0.000 0.000 0.291 63 G C -2.184 172.808 174.900 0.153 0.000 1.445 63 G CA -0.531 44.679 45.100 0.183 0.000 0.814 63 G HN 0.166 nan 8.290 nan 0.000 0.495 64 N N -0.543 118.234 118.700 0.129 0.000 3.193 64 N HA 0.553 5.292 4.740 -0.000 0.000 0.234 64 N C -0.159 175.153 175.510 -0.330 0.000 1.267 64 N CA 0.544 53.528 53.050 -0.109 0.000 0.875 64 N CB 0.933 39.366 38.487 -0.090 0.000 1.592 64 N HN 1.321 nan 8.380 nan 0.000 0.648 65 G N 0.365 108.733 108.800 -0.719 0.000 2.588 65 G HA2 0.262 4.221 3.960 -0.000 0.000 0.281 65 G HA3 0.262 4.221 3.960 -0.000 0.000 0.281 65 G C 0.530 174.997 174.900 -0.722 0.000 1.223 65 G CA 0.067 44.692 45.100 -0.793 0.000 0.871 65 G HN 0.583 nan 8.290 nan 0.000 0.492 66 S N -0.075 115.269 115.700 -0.593 0.000 2.368 66 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 66 S C 2.219 176.675 174.600 -0.241 0.000 1.030 66 S CA 2.300 60.318 58.200 -0.304 0.000 0.999 66 S CB -0.734 62.373 63.200 -0.154 0.000 0.844 66 S HN 0.981 nan 8.310 nan 0.000 0.459 67 F N 2.017 121.948 119.950 -0.031 0.000 2.408 67 F HA 0.477 5.004 4.527 -0.000 0.000 0.300 67 F C 1.366 177.155 175.800 -0.019 0.000 1.090 67 F CA -0.368 57.614 58.000 -0.030 0.000 1.427 67 F CB -1.160 37.817 39.000 -0.039 0.000 1.070 67 F HN 0.573 nan 8.300 nan 0.000 0.549 68 G N -0.264 108.495 108.800 -0.069 0.000 2.225 68 G HA2 0.197 4.157 3.960 -0.000 0.000 0.203 68 G HA3 0.197 4.157 3.960 -0.000 0.000 0.203 68 G C -1.621 173.298 174.900 0.031 0.000 1.335 68 G CA -0.473 44.650 45.100 0.039 0.000 1.183 68 G HN 0.327 nan 8.290 nan 0.000 0.488 69 V N 0.561 120.542 119.914 0.112 0.000 2.482 69 V HA 0.653 4.772 4.120 -0.000 0.000 0.295 69 V C -0.188 175.951 176.094 0.074 0.000 1.026 69 V CA -0.608 61.723 62.300 0.052 0.000 0.856 69 V CB 1.330 33.154 31.823 0.001 0.000 1.001 69 V HN 0.966 nan 8.190 nan 0.000 0.424 70 V N 5.165 125.096 119.914 0.029 0.000 2.540 70 V HA 0.587 4.707 4.120 -0.000 0.000 0.302 70 V C -1.106 174.938 176.094 -0.084 0.000 1.035 70 V CA -0.825 61.511 62.300 0.059 0.000 0.873 70 V CB 1.850 33.724 31.823 0.084 0.000 0.992 70 V HN 0.735 nan 8.190 nan 0.000 0.428 71 Y N 1.801 122.137 120.300 0.059 0.000 2.446 71 Y HA 0.575 5.125 4.550 -0.000 0.000 0.338 71 Y C 0.320 176.237 175.900 0.028 0.000 1.055 71 Y CA -0.719 57.409 58.100 0.047 0.000 1.101 71 Y CB 1.531 40.024 38.460 0.055 0.000 1.221 71 Y HN 0.653 nan 8.280 nan 0.000 0.460 72 Q N 1.723 121.612 119.800 0.150 0.000 2.259 72 Q HA 0.783 5.123 4.340 -0.000 0.000 0.246 72 Q C -1.285 174.747 176.000 0.054 0.000 0.920 72 Q CA -0.478 55.333 55.803 0.013 0.000 0.895 72 Q CB 1.160 29.821 28.738 -0.128 0.000 1.220 72 Q HN 0.857 nan 8.270 nan 0.000 0.439 73 A N 3.034 125.854 122.820 -0.000 0.000 2.599 73 A HA 0.613 4.932 4.320 -0.000 0.000 0.290 73 A C -1.816 175.786 177.584 0.030 0.000 1.101 73 A CA -0.821 51.258 52.037 0.070 0.000 0.674 73 A CB 1.820 20.904 19.000 0.140 0.000 1.277 73 A HN 0.677 nan 8.150 nan 0.000 0.419 74 K N 1.146 121.599 120.400 0.088 0.000 2.426 74 K HA 0.625 4.945 4.320 -0.000 0.000 0.254 74 K C -1.472 175.186 176.600 0.096 0.000 0.936 74 K CA -0.538 55.782 56.287 0.056 0.000 0.801 74 K CB 1.109 33.624 32.500 0.027 0.000 1.139 74 K HN 0.657 nan 8.250 nan 0.000 0.424 75 L N 5.069 126.334 121.223 0.071 0.000 2.369 75 L HA 0.061 4.400 4.340 -0.000 0.000 0.279 75 L C 1.382 178.280 176.870 0.047 0.000 1.108 75 L CA -0.779 54.104 54.840 0.072 0.000 0.852 75 L CB 0.561 42.657 42.059 0.060 0.000 1.169 75 L HN 0.924 nan 8.230 nan 0.000 0.452 76 C N 1.649 120.973 119.300 0.039 0.000 2.376 76 C HA -0.240 4.220 4.460 -0.000 0.000 0.275 76 C C 2.204 177.197 174.990 0.006 0.000 1.200 76 C CA 1.502 60.525 59.018 0.009 0.000 1.756 76 C CB -0.937 26.795 27.740 -0.013 0.000 2.050 76 C HN 1.074 nan 8.230 nan 0.000 0.460 77 D N 1.671 122.075 120.400 0.008 0.000 2.077 77 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 77 D C 1.976 178.285 176.300 0.015 0.000 0.989 77 D CA 2.095 56.099 54.000 0.008 0.000 0.831 77 D CB -0.748 40.057 40.800 0.008 0.000 0.979 77 D HN 0.558 nan 8.370 nan 0.000 0.449 78 S N -1.689 114.027 115.700 0.025 0.000 2.395 78 S HA 0.269 4.738 4.470 -0.000 0.000 0.225 78 S C 2.152 176.767 174.600 0.025 0.000 1.027 78 S CA 0.629 58.846 58.200 0.028 0.000 0.965 78 S CB -0.334 62.889 63.200 0.039 0.000 0.812 78 S HN 0.800 nan 8.310 nan 0.000 0.482 79 G N 0.981 109.797 108.800 0.027 0.000 2.213 79 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.226 79 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.226 79 G C -0.132 174.785 174.900 0.029 0.000 0.992 79 G CA 0.053 45.167 45.100 0.023 0.000 0.632 79 G HN 0.584 nan 8.290 nan 0.000 0.511 80 E N 0.056 120.279 120.200 0.039 0.000 2.442 80 E HA 0.477 4.826 4.350 -0.000 0.000 0.260 80 E C 0.548 177.177 176.600 0.048 0.000 1.148 80 E CA 0.074 56.503 56.400 0.050 0.000 0.976 80 E CB 0.679 30.415 29.700 0.059 0.000 0.967 80 E HN 0.383 nan 8.360 nan 0.000 0.454 81 L N 1.320 122.580 121.223 0.062 0.000 2.352 81 L HA 0.560 4.900 4.340 -0.000 0.000 0.269 81 L C -0.364 176.559 176.870 0.089 0.000 1.034 81 L CA -0.803 54.053 54.840 0.027 0.000 0.806 81 L CB 1.409 43.452 42.059 -0.027 0.000 1.244 81 L HN 0.356 nan 8.230 nan 0.000 0.447 82 V N -1.163 118.775 119.914 0.041 0.000 3.188 82 V HA 0.938 5.058 4.120 -0.000 0.000 0.305 82 V C -0.868 175.285 176.094 0.097 0.000 1.232 82 V CA -0.870 61.489 62.300 0.099 0.000 1.043 82 V CB 1.667 33.524 31.823 0.055 0.000 1.068 82 V HN 0.803 nan 8.190 nan 0.000 0.439 83 A N 2.216 125.123 122.820 0.145 0.000 2.342 83 A HA 0.947 5.266 4.320 -0.000 0.000 0.323 83 A C -0.789 176.861 177.584 0.109 0.000 1.125 83 A CA -0.695 51.428 52.037 0.143 0.000 0.785 83 A CB 1.089 20.190 19.000 0.168 0.000 1.221 83 A HN 0.966 nan 8.150 nan 0.000 0.463 84 I N 2.362 123.012 120.570 0.133 0.000 2.448 84 I HA 0.284 4.453 4.170 -0.000 0.000 0.281 84 I C 0.061 176.283 176.117 0.174 0.000 1.027 84 I CA -0.352 61.020 61.300 0.121 0.000 1.111 84 I CB 1.580 39.620 38.000 0.068 0.000 1.236 84 I HN 0.641 nan 8.210 nan 0.000 0.452 85 K N 6.606 127.073 120.400 0.111 0.000 2.205 85 K HA 0.400 4.720 4.320 -0.000 0.000 0.279 85 K C -0.696 175.958 176.600 0.091 0.000 1.027 85 K CA -0.495 55.863 56.287 0.118 0.000 0.932 85 K CB 1.270 33.824 32.500 0.090 0.000 1.032 85 K HN 0.477 nan 8.250 nan 0.000 0.466 86 K N 3.397 123.880 120.400 0.138 0.000 2.426 86 K HA 0.361 4.681 4.320 -0.000 0.000 0.254 86 K C -1.512 175.208 176.600 0.200 0.000 0.936 86 K CA -0.814 55.556 56.287 0.139 0.000 0.801 86 K CB 1.537 34.138 32.500 0.169 0.000 1.139 86 K HN 0.418 nan 8.250 nan 0.000 0.424 87 V N 1.593 121.659 119.914 0.254 0.000 2.851 87 V HA 0.453 4.573 4.120 -0.000 0.000 0.307 87 V C -0.949 175.229 176.094 0.140 0.000 1.129 87 V CA -1.309 61.116 62.300 0.207 0.000 0.932 87 V CB 1.445 33.316 31.823 0.082 0.000 1.024 87 V HN 0.712 nan 8.190 nan 0.000 0.426 88 L N 3.175 124.348 121.223 -0.083 0.000 2.477 88 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 88 L C 0.072 176.846 176.870 -0.161 0.000 1.157 88 L CA 0.810 55.404 54.840 -0.410 0.000 0.889 88 L CB 0.824 42.651 42.059 -0.386 0.000 1.158 88 L HN 1.027 nan 8.230 nan 0.000 0.473 89 Q N 3.436 123.165 119.800 -0.119 0.000 2.331 89 Q HA 0.364 4.704 4.340 -0.000 0.000 0.267 89 Q C -0.480 175.521 176.000 0.001 0.000 1.006 89 Q CA 0.190 55.987 55.803 -0.009 0.000 0.818 89 Q CB 1.456 30.246 28.738 0.086 0.000 1.276 89 Q HN 0.731 nan 8.270 nan 0.000 0.450 90 D N 3.646 124.055 120.400 0.014 0.000 2.422 90 D HA 0.021 4.661 4.640 -0.000 0.000 0.263 90 D C 0.932 177.285 176.300 0.088 0.000 1.334 90 D CA 0.588 54.612 54.000 0.040 0.000 1.105 90 D CB -0.054 nan 40.800 nan 0.000 1.107 90 D HN 0.786 nan 8.370 nan 0.000 0.522 91 K N 0.300 120.731 120.400 0.051 0.000 2.137 91 K HA -0.303 4.016 4.320 -0.000 0.000 0.216 91 K C 1.895 178.527 176.600 0.053 0.000 1.052 91 K CA 2.276 58.586 56.287 0.039 0.000 0.939 91 K CB -0.259 32.248 32.500 0.012 0.000 0.724 91 K HN 0.532 nan 8.250 nan 0.000 0.465 92 R N 0.740 121.285 120.500 0.075 0.000 4.680 92 R HA 0.308 4.647 4.340 -0.000 0.000 0.222 92 R C -0.846 175.540 176.300 0.142 0.000 1.803 92 R CA 0.382 56.520 56.100 0.064 0.000 1.560 92 R CB -1.247 29.083 30.300 0.051 0.000 1.412 92 R HN 0.321 nan 8.270 nan 0.000 0.815 93 F N -0.654 119.295 119.950 -0.001 0.000 2.765 93 F HA 0.240 4.767 4.527 -0.000 0.000 0.313 93 F C -0.464 175.343 175.800 0.011 0.000 1.136 93 F CA -1.116 56.886 58.000 0.003 0.000 0.952 93 F CB 1.440 40.440 39.000 0.000 0.000 1.268 93 F HN 0.076 nan 8.300 nan 0.000 0.441 94 K N 1.682 122.269 120.400 0.311 0.000 2.159 94 K HA 0.123 4.442 4.320 -0.000 0.000 0.242 94 K C -0.594 176.137 176.600 0.218 0.000 1.043 94 K CA -0.354 56.065 56.287 0.220 0.000 0.856 94 K CB 0.351 32.948 32.500 0.163 0.000 1.072 94 K HN 0.545 nan 8.250 nan 0.000 0.514 95 N N 0.988 119.749 118.700 0.102 0.000 2.346 95 N HA 0.090 4.830 4.740 -0.000 0.000 0.289 95 N C 0.270 175.783 175.510 0.006 0.000 1.027 95 N CA -0.197 52.877 53.050 0.040 0.000 0.864 95 N CB 1.554 40.042 38.487 0.001 0.000 1.370 95 N HN 0.440 nan 8.380 nan 0.000 0.481 96 R N 2.114 122.615 120.500 0.001 0.000 2.115 96 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 96 R C 1.395 177.679 176.300 -0.027 0.000 1.100 96 R CA 1.132 57.228 56.100 -0.006 0.000 0.980 96 R CB 0.237 30.534 30.300 -0.005 0.000 0.875 96 R HN 0.720 nan 8.270 nan 0.000 0.445 97 E N 0.211 120.394 120.200 -0.027 0.000 2.046 97 E HA -0.180 4.169 4.350 -0.000 0.000 0.190 97 E C 1.949 178.510 176.600 -0.066 0.000 0.982 97 E CA 0.702 57.088 56.400 -0.023 0.000 0.800 97 E CB -0.021 29.681 29.700 0.003 0.000 0.756 97 E HN 0.146 nan 8.360 nan 0.000 0.449 98 L N 1.286 122.448 121.223 -0.102 0.000 1.989 98 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 98 L C 2.137 178.899 176.870 -0.181 0.000 1.071 98 L CA 1.852 56.580 54.840 -0.188 0.000 0.749 98 L CB -0.580 41.297 42.059 -0.304 0.000 0.890 98 L HN 0.160 nan 8.230 nan 0.000 0.431 99 Q N -0.509 119.210 119.800 -0.134 0.000 2.291 99 Q HA -0.068 4.271 4.340 -0.000 0.000 0.205 99 Q C 2.373 178.309 176.000 -0.106 0.000 0.970 99 Q CA 1.483 57.224 55.803 -0.103 0.000 0.876 99 Q CB -0.168 28.537 28.738 -0.054 0.000 0.935 99 Q HN 0.619 nan 8.270 nan 0.000 0.455 100 I N -0.099 120.396 120.570 -0.125 0.000 2.333 100 I HA -0.189 3.981 4.170 -0.000 0.000 0.246 100 I C 2.174 178.131 176.117 -0.266 0.000 1.106 100 I CA 0.793 61.981 61.300 -0.186 0.000 1.411 100 I CB -0.111 37.777 38.000 -0.187 0.000 1.082 100 I HN 0.180 nan 8.210 nan 0.000 0.420 101 M N -0.282 119.179 119.600 -0.232 0.000 2.319 101 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 101 M C 2.103 178.313 176.300 -0.150 0.000 1.068 101 M CA 1.289 56.451 55.300 -0.230 0.000 1.118 101 M CB -0.395 32.132 32.600 -0.122 0.000 1.395 101 M HN 0.142 nan 8.290 nan 0.000 0.435 102 R N 1.186 121.615 120.500 -0.117 0.000 2.280 102 R HA -0.064 4.276 4.340 -0.000 0.000 0.207 102 R C 1.520 177.792 176.300 -0.045 0.000 1.043 102 R CA 0.745 56.812 56.100 -0.055 0.000 1.006 102 R CB -0.137 30.141 30.300 -0.037 0.000 0.885 102 R HN 0.429 nan 8.270 nan 0.000 0.467 103 K N 0.406 120.746 120.400 -0.100 0.000 2.493 103 K HA 0.166 4.485 4.320 -0.000 0.000 0.207 103 K C -0.389 176.120 176.600 -0.152 0.000 1.033 103 K CA 0.058 56.291 56.287 -0.091 0.000 1.161 103 K CB 0.379 32.823 32.500 -0.093 0.000 0.873 103 K HN 0.040 nan 8.250 nan 0.000 0.491 104 L N 1.253 122.413 121.223 -0.104 0.000 2.362 104 L HA 0.401 4.740 4.340 -0.000 0.000 0.275 104 L C -1.284 175.609 176.870 0.039 0.000 0.998 104 L CA -0.856 53.973 54.840 -0.018 0.000 0.820 104 L CB 1.852 43.831 42.059 -0.133 0.000 1.270 104 L HN 0.055 nan 8.230 nan 0.000 0.415 105 D N 1.515 121.970 120.400 0.092 0.000 2.411 105 D HA 0.242 4.882 4.640 -0.000 0.000 0.239 105 D C -1.384 174.825 176.300 -0.152 0.000 1.307 105 D CA -0.289 53.704 54.000 -0.012 0.000 0.930 105 D CB 0.588 41.402 40.800 0.023 0.000 1.395 105 D HN 0.515 nan 8.370 nan 0.000 0.536 106 H N 0.728 119.578 119.070 -0.368 0.000 2.806 106 H HA 0.356 4.912 4.556 -0.000 0.000 0.367 106 H C 1.147 176.321 175.328 -0.257 0.000 1.136 106 H CA -0.695 55.056 56.048 -0.495 0.000 1.178 106 H CB 1.431 30.669 29.762 -0.873 0.000 1.718 106 H HN 0.303 nan 8.280 nan 0.000 0.540 107 C N 2.260 121.183 119.300 -0.628 0.000 2.576 107 C HA 0.257 4.717 4.460 -0.000 0.000 0.267 107 C C 0.858 175.673 174.990 -0.291 0.000 1.364 107 C CA -0.331 58.462 59.018 -0.374 0.000 1.723 107 C CB -0.679 26.853 27.740 -0.346 0.000 1.778 107 C HN 0.649 nan 8.230 nan 0.000 0.572 108 N N 1.081 119.609 118.700 -0.286 0.000 2.251 108 N HA 0.379 5.118 4.740 -0.000 0.000 0.217 108 N C -0.344 175.209 175.510 0.071 0.000 1.124 108 N CA 0.288 53.316 53.050 -0.037 0.000 0.843 108 N CB 0.614 39.135 38.487 0.057 0.000 1.024 108 N HN 0.597 nan 8.380 nan 0.000 0.501 109 I N 0.525 121.136 120.570 0.067 0.000 2.533 109 I HA 0.170 4.339 4.170 -0.000 0.000 0.290 109 I C -0.026 176.142 176.117 0.086 0.000 1.056 109 I CA -0.891 60.492 61.300 0.139 0.000 1.057 109 I CB 3.009 41.130 38.000 0.201 0.000 1.240 109 I HN -0.322 nan 8.210 nan 0.000 0.423 110 V N 7.049 127.025 119.914 0.103 0.000 2.540 110 V HA 0.035 4.154 4.120 -0.000 0.000 0.297 110 V C 0.632 176.773 176.094 0.078 0.000 1.024 110 V CA 0.308 62.640 62.300 0.054 0.000 1.105 110 V CB 0.587 32.422 31.823 0.021 0.000 0.938 110 V HN 0.709 nan 8.190 nan 0.000 0.482 111 R N 5.227 125.743 120.500 0.026 0.000 2.340 111 R HA 0.328 4.668 4.340 -0.000 0.000 0.300 111 R C -0.652 175.659 176.300 0.018 0.000 1.069 111 R CA -0.758 55.347 56.100 0.009 0.000 0.984 111 R CB 0.827 31.113 30.300 -0.025 0.000 1.003 111 R HN 0.652 nan 8.270 nan 0.000 0.459 112 L N 5.453 126.686 121.223 0.015 0.000 2.278 112 L HA 0.252 4.592 4.340 -0.000 0.000 0.287 112 L C 0.687 177.535 176.870 -0.036 0.000 1.072 112 L CA 0.390 55.245 54.840 0.024 0.000 0.819 112 L CB 0.947 43.030 42.059 0.040 0.000 1.176 112 L HN 0.735 nan 8.230 nan 0.000 0.435 113 R N 3.717 124.174 120.500 -0.072 0.000 2.064 113 R HA 0.194 4.533 4.340 -0.000 0.000 0.221 113 R C -0.504 175.457 176.300 -0.563 0.000 1.136 113 R CA 0.968 56.854 56.100 -0.357 0.000 0.980 113 R CB 0.073 30.185 30.300 -0.314 0.000 0.876 113 R HN 0.566 nan 8.270 nan 0.000 0.437 114 Y N -1.261 119.103 120.300 0.107 0.000 2.655 114 Y HA 0.416 4.966 4.550 -0.000 0.000 0.336 114 Y C -0.745 175.303 175.900 0.247 0.000 1.154 114 Y CA -1.785 56.385 58.100 0.117 0.000 1.055 114 Y CB 1.391 39.875 38.460 0.039 0.000 1.295 114 Y HN -0.059 nan 8.280 nan 0.000 0.465 115 F N 0.534 120.660 119.950 0.293 0.000 2.626 115 F HA 0.927 5.454 4.527 -0.000 0.000 0.311 115 F C -1.626 174.327 175.800 0.254 0.000 1.088 115 F CA -1.840 56.259 58.000 0.165 0.000 0.949 115 F CB 1.984 40.974 39.000 -0.017 0.000 1.322 115 F HN 0.437 nan 8.300 nan 0.000 0.461 116 F N -0.642 119.268 119.950 -0.067 0.000 2.817 116 F HA 0.764 5.291 4.527 -0.000 0.000 0.317 116 F C -2.350 173.314 175.800 -0.226 0.000 1.168 116 F CA -1.761 56.161 58.000 -0.131 0.000 0.911 116 F CB 0.978 39.944 39.000 -0.058 0.000 1.337 116 F HN 0.569 nan 8.300 nan 0.000 0.464 117 Y N 0.650 121.071 120.300 0.202 0.000 2.650 117 Y HA 0.841 5.391 4.550 -0.000 0.000 0.331 117 Y C 0.224 176.238 175.900 0.190 0.000 1.082 117 Y CA -0.286 57.880 58.100 0.110 0.000 1.171 117 Y CB 2.069 40.613 38.460 0.141 0.000 1.326 117 Y HN 0.929 nan 8.280 nan 0.000 0.513 124 D N 1.686 122.175 120.400 0.148 0.000 4.769 124 D HA -0.252 4.388 4.640 -0.000 0.000 0.434 124 D C -0.321 176.052 176.300 0.123 0.000 1.471 124 D CA 2.488 56.556 54.000 0.112 0.000 1.222 124 D CB 0.022 40.860 40.800 0.064 0.000 0.703 124 D HN 0.569 nan 8.370 nan 0.000 0.751 125 E N -1.216 119.025 120.200 0.069 0.000 2.199 125 E HA 0.437 4.786 4.350 -0.000 0.000 0.269 125 E C -0.401 176.199 176.600 -0.000 0.000 0.899 125 E CA -0.533 55.897 56.400 0.051 0.000 0.772 125 E CB 2.487 32.201 29.700 0.023 0.000 1.155 125 E HN 0.377 nan 8.360 nan 0.000 0.408 126 V N 0.288 120.246 119.914 0.073 0.000 4.156 126 V HA -0.262 3.858 4.120 -0.000 0.000 0.472 126 V C -1.592 174.499 176.094 -0.005 0.000 0.683 126 V CA 0.968 63.319 62.300 0.085 0.000 1.888 126 V CB -2.139 29.716 31.823 0.053 0.000 2.269 126 V HN 0.653 nan 8.190 nan 0.000 0.499 127 Y N 4.524 124.894 120.300 0.117 0.000 2.487 127 Y HA 0.841 5.390 4.550 -0.000 0.000 0.337 127 Y C 0.245 176.177 175.900 0.053 0.000 1.076 127 Y CA -0.769 57.375 58.100 0.072 0.000 1.115 127 Y CB 1.929 40.408 38.460 0.032 0.000 1.235 127 Y HN 0.924 nan 8.280 nan 0.000 0.468 128 L N 2.846 124.139 121.223 0.118 0.000 2.309 128 L HA 0.576 4.916 4.340 -0.000 0.000 0.282 128 L C -1.450 175.288 176.870 -0.220 0.000 1.036 128 L CA -0.509 54.240 54.840 -0.151 0.000 0.806 128 L CB 0.962 42.950 42.059 -0.119 0.000 1.220 128 L HN 0.629 nan 8.230 nan 0.000 0.429 129 N N 4.665 123.067 118.700 -0.496 0.000 2.269 129 N HA 0.731 5.471 4.740 -0.000 0.000 0.304 129 N C -1.611 173.708 175.510 -0.319 0.000 1.072 129 N CA -0.359 52.361 53.050 -0.550 0.000 0.802 129 N CB 1.958 39.647 38.487 -1.330 0.000 1.348 129 N HN 0.552 nan 8.380 nan 0.000 0.484 130 L N 1.301 122.462 121.223 -0.104 0.000 2.372 130 L HA 0.561 4.901 4.340 -0.000 0.000 0.274 130 L C -0.902 176.030 176.870 0.104 0.000 0.988 130 L CA -1.111 53.759 54.840 0.050 0.000 0.833 130 L CB 1.749 43.830 42.059 0.037 0.000 1.236 130 L HN 0.159 nan 8.230 nan 0.000 0.410 131 V N 5.103 125.132 119.914 0.193 0.000 2.406 131 V HA 0.435 4.555 4.120 -0.000 0.000 0.272 131 V C 0.077 176.259 176.094 0.146 0.000 1.043 131 V CA -0.152 62.258 62.300 0.183 0.000 0.915 131 V CB 1.526 33.516 31.823 0.278 0.000 0.988 131 V HN 0.501 nan 8.190 nan 0.000 0.466 132 L N 3.457 124.746 121.223 0.110 0.000 2.354 132 L HA 0.566 4.906 4.340 -0.000 0.000 0.264 132 L C -0.110 176.815 176.870 0.092 0.000 1.008 132 L CA -0.865 54.028 54.840 0.087 0.000 0.819 132 L CB 1.960 44.065 42.059 0.077 0.000 1.339 132 L HN 0.433 nan 8.230 nan 0.000 0.420 133 D N 0.849 121.288 120.400 0.066 0.000 2.488 133 D HA -0.035 4.604 4.640 -0.000 0.000 0.238 133 D C -0.873 175.484 176.300 0.094 0.000 1.138 133 D CA 0.540 54.580 54.000 0.068 0.000 0.873 133 D CB 0.628 41.440 40.800 0.020 0.000 1.183 133 D HN 0.226 nan 8.370 nan 0.000 0.458 134 Y N 2.125 122.426 120.300 0.002 0.000 2.323 134 Y HA 0.408 4.957 4.550 -0.000 0.000 0.331 134 Y C -0.778 175.114 175.900 -0.014 0.000 1.092 134 Y CA -0.454 57.643 58.100 -0.004 0.000 1.150 134 Y CB 0.882 39.346 38.460 0.008 0.000 1.200 134 Y HN 0.065 nan 8.280 nan 0.000 0.472 135 V N 8.427 127.765 119.914 -0.959 0.000 2.733 135 V HA 0.300 4.420 4.120 -0.000 0.000 0.306 135 V C -2.032 173.497 176.094 -0.942 0.000 1.084 135 V CA -1.248 60.611 62.300 -0.735 0.000 0.905 135 V CB 1.911 33.523 31.823 -0.353 0.000 1.010 135 V HN 0.765 nan 8.190 nan 0.000 0.424 136 P HA 0.170 nan 4.420 nan 0.000 0.224 136 P C 0.220 177.435 177.300 -0.141 0.000 1.159 136 P CA 0.668 63.590 63.100 -0.295 0.000 0.824 136 P CB 0.893 32.592 31.700 -0.002 0.000 0.833 137 E N 0.044 120.163 120.200 -0.134 0.000 2.232 137 E HA 0.396 4.745 4.350 -0.000 0.000 0.265 137 E C 0.141 176.673 176.600 -0.114 0.000 1.001 137 E CA -0.098 56.252 56.400 -0.084 0.000 0.870 137 E CB 1.782 31.448 29.700 -0.057 0.000 1.175 137 E HN 0.067 nan 8.360 nan 0.000 0.407 138 T N -3.001 111.505 114.554 -0.080 0.000 2.916 138 T HA 0.318 4.668 4.350 -0.000 0.000 0.292 138 T C 1.029 175.669 174.700 -0.100 0.000 1.064 138 T CA -0.726 61.318 62.100 -0.093 0.000 1.011 138 T CB 1.082 69.931 68.868 -0.031 0.000 1.152 138 T HN 0.038 nan 8.240 nan 0.000 0.510 139 V N 1.227 121.057 119.914 -0.140 0.000 2.358 139 V HA -0.055 4.064 4.120 -0.000 0.000 0.246 139 V C 2.124 178.206 176.094 -0.020 0.000 1.047 139 V CA 2.028 64.237 62.300 -0.151 0.000 1.035 139 V CB -1.294 30.405 31.823 -0.206 0.000 0.658 139 V HN 0.902 nan 8.190 nan 0.000 0.452 140 Y N 1.598 121.841 120.300 -0.096 0.000 2.053 140 Y HA -0.322 4.228 4.550 -0.000 0.000 0.277 140 Y C 2.686 178.558 175.900 -0.046 0.000 1.159 140 Y CA 2.094 60.160 58.100 -0.057 0.000 1.125 140 Y CB -0.483 37.939 38.460 -0.064 0.000 0.969 140 Y HN 0.083 nan 8.280 nan 0.000 0.492 141 R N -0.540 119.810 120.500 -0.250 0.000 2.096 141 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 141 R C 2.194 178.379 176.300 -0.192 0.000 1.139 141 R CA 2.116 58.020 56.100 -0.328 0.000 0.952 141 R CB -0.688 29.564 30.300 -0.080 0.000 0.854 141 R HN 0.339 nan 8.270 nan 0.000 0.436 142 V N 0.391 120.299 119.914 -0.011 0.000 2.379 142 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 142 V C 2.356 178.539 176.094 0.148 0.000 1.044 142 V CA 1.810 64.198 62.300 0.148 0.000 1.036 142 V CB -0.651 31.219 31.823 0.079 0.000 0.664 142 V HN 0.431 nan 8.190 nan 0.000 0.453 143 A N 0.590 123.417 122.820 0.011 0.000 1.877 143 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 143 A C 2.428 180.011 177.584 -0.001 0.000 1.186 143 A CA 2.089 54.131 52.037 0.009 0.000 0.620 143 A CB -0.665 18.340 19.000 0.008 0.000 0.822 143 A HN 0.477 nan 8.150 nan 0.000 0.443 144 R N -0.818 119.567 120.500 -0.192 0.000 2.119 144 R HA -0.264 4.076 4.340 -0.000 0.000 0.246 144 R C 1.920 178.120 176.300 -0.165 0.000 1.146 144 R CA 2.359 58.291 56.100 -0.279 0.000 0.962 144 R CB -0.623 29.303 30.300 -0.622 0.000 0.863 144 R HN 0.750 nan 8.270 nan 0.000 0.442 145 H N -1.368 117.686 119.070 -0.027 0.000 2.326 145 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 145 H C 1.780 177.098 175.328 -0.015 0.000 1.081 145 H CA 2.158 58.188 56.048 -0.030 0.000 1.334 145 H CB -0.171 29.558 29.762 -0.056 0.000 1.385 145 H HN 0.251 nan 8.280 nan 0.000 0.504 146 Y N -0.154 120.184 120.300 0.063 0.000 2.181 146 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 146 Y C 2.980 178.889 175.900 0.015 0.000 1.146 146 Y CA 1.411 59.527 58.100 0.027 0.000 1.164 146 Y CB -0.466 38.002 38.460 0.013 0.000 0.982 146 Y HN 0.156 nan 8.280 nan 0.000 0.515 147 S N 0.506 116.305 115.700 0.165 0.000 2.343 147 S HA -0.232 4.238 4.470 -0.000 0.000 0.219 147 S C 2.188 176.820 174.600 0.053 0.000 1.033 147 S CA 1.687 59.941 58.200 0.090 0.000 1.014 147 S CB -0.245 62.989 63.200 0.055 0.000 0.915 147 S HN 0.571 nan 8.310 nan 0.000 0.435 148 R N 1.027 121.545 120.500 0.029 0.000 2.237 148 R HA 0.242 4.581 4.340 -0.000 0.000 0.219 148 R C 1.720 178.031 176.300 0.017 0.000 1.080 148 R CA 1.312 57.421 56.100 0.015 0.000 0.995 148 R CB -0.601 29.697 30.300 -0.003 0.000 0.875 148 R HN 0.331 nan 8.270 nan 0.000 0.462 149 A N 1.229 124.060 122.820 0.019 0.000 2.337 149 A HA 0.192 4.512 4.320 -0.000 0.000 0.227 149 A C -0.369 177.224 177.584 0.014 0.000 1.259 149 A CA -0.437 51.602 52.037 0.004 0.000 0.870 149 A CB 0.034 19.019 19.000 -0.026 0.000 0.927 149 A HN 0.224 nan 8.150 nan 0.000 0.497 150 K N 0.136 120.555 120.400 0.033 0.000 3.619 150 K HA -0.141 4.179 4.320 -0.000 0.000 0.275 150 K C -0.608 176.023 176.600 0.052 0.000 0.993 150 K CA 0.776 57.087 56.287 0.040 0.000 0.787 150 K CB -1.752 30.765 32.500 0.028 0.000 1.431 150 K HN 0.655 nan 8.250 nan 0.000 0.451 151 Q N -0.227 119.624 119.800 0.085 0.000 2.353 151 Q HA 0.310 4.650 4.340 -0.000 0.000 0.275 151 Q C -0.406 175.710 176.000 0.194 0.000 1.029 151 Q CA -0.355 55.522 55.803 0.123 0.000 0.848 151 Q CB 2.304 31.103 28.738 0.102 0.000 1.390 151 Q HN 0.425 nan 8.270 nan 0.000 0.401 152 T N -0.997 113.657 114.554 0.166 0.000 2.909 152 T HA 0.495 4.845 4.350 -0.000 0.000 0.289 152 T C 0.244 174.999 174.700 0.092 0.000 1.005 152 T CA -0.776 61.395 62.100 0.118 0.000 1.084 152 T CB 0.728 69.637 68.868 0.069 0.000 0.975 152 T HN 0.418 nan 8.240 nan 0.000 0.509 153 L N 3.998 125.153 121.223 -0.113 0.000 2.433 153 L HA 0.355 4.694 4.340 -0.000 0.000 0.275 153 L C -2.271 174.520 176.870 -0.132 0.000 1.128 153 L CA -1.586 53.013 54.840 -0.401 0.000 0.875 153 L CB -0.363 41.468 42.059 -0.379 0.000 1.171 153 L HN 0.506 nan 8.230 nan 0.000 0.463 154 P HA -0.059 nan 4.420 nan 0.000 0.264 154 P C 0.896 178.217 177.300 0.034 0.000 1.183 154 P CA -0.080 63.066 63.100 0.076 0.000 0.763 154 P CB 0.553 32.381 31.700 0.213 0.000 0.807 155 V N 3.370 123.279 119.914 -0.008 0.000 2.594 155 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 155 V C 2.102 178.135 176.094 -0.102 0.000 1.069 155 V CA 1.294 63.577 62.300 -0.027 0.000 1.082 155 V CB -0.932 30.879 31.823 -0.020 0.000 0.680 155 V HN 0.564 nan 8.190 nan 0.000 0.469 156 I N -0.435 120.033 120.570 -0.169 0.000 2.208 156 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 156 I C 2.173 178.060 176.117 -0.383 0.000 1.097 156 I CA 1.918 63.040 61.300 -0.297 0.000 1.363 156 I CB -0.302 37.471 38.000 -0.377 0.000 1.051 156 I HN 0.323 nan 8.210 nan 0.000 0.413 157 Y N -0.724 119.381 120.300 -0.325 0.000 2.293 157 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 157 Y C 2.470 177.875 175.900 -0.825 0.000 1.137 157 Y CA 1.348 59.036 58.100 -0.687 0.000 1.202 157 Y CB -0.865 37.219 38.460 -0.628 0.000 0.990 157 Y HN -0.007 nan 8.280 nan 0.000 0.537 158 V N 0.243 120.036 119.914 -0.202 0.000 2.343 158 V HA -0.304 3.815 4.120 -0.000 0.000 0.247 158 V C 2.163 178.353 176.094 0.161 0.000 1.051 158 V CA 1.872 64.172 62.300 -0.000 0.000 1.036 158 V CB -0.504 31.385 31.823 0.110 0.000 0.654 158 V HN 0.360 nan 8.190 nan 0.000 0.451 159 K N -0.168 120.293 120.400 0.102 0.000 2.002 159 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 159 K C 2.172 178.936 176.600 0.274 0.000 1.048 159 K CA 1.461 57.904 56.287 0.261 0.000 0.930 159 K CB -0.428 32.032 32.500 -0.068 0.000 0.714 159 K HN 0.316 nan 8.250 nan 0.000 0.438 160 L N 0.156 121.383 121.223 0.007 0.000 1.990 160 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 160 L C 2.599 179.611 176.870 0.235 0.000 1.072 160 L CA 1.442 56.299 54.840 0.028 0.000 0.755 160 L CB -0.634 41.381 42.059 -0.073 0.000 0.889 160 L HN 0.188 nan 8.230 nan 0.000 0.432 161 Y N -1.229 119.153 120.300 0.136 0.000 2.163 161 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 161 Y C 2.602 178.546 175.900 0.073 0.000 1.136 161 Y CA 0.709 58.862 58.100 0.088 0.000 1.147 161 Y CB -0.753 37.749 38.460 0.070 0.000 0.987 161 Y HN 0.137 nan 8.280 nan 0.000 0.509 162 M N -1.490 118.303 119.600 0.323 0.000 2.132 162 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 162 M C 2.189 178.594 176.300 0.175 0.000 1.065 162 M CA 1.251 56.678 55.300 0.212 0.000 1.122 162 M CB -1.689 31.202 32.600 0.486 0.000 1.365 162 M HN 0.341 nan 8.290 nan 0.000 0.411 163 Y N 1.844 122.121 120.300 -0.039 0.000 2.069 163 Y HA -0.334 4.215 4.550 -0.000 0.000 0.278 163 Y C 2.448 178.313 175.900 -0.058 0.000 1.175 163 Y CA 2.267 60.182 58.100 -0.309 0.000 1.134 163 Y CB -0.390 37.774 38.460 -0.492 0.000 0.965 163 Y HN 0.330 nan 8.280 nan 0.000 0.498 164 Q N -0.674 119.223 119.800 0.162 0.000 2.170 164 Q HA -0.182 4.158 4.340 -0.000 0.000 0.203 164 Q C 2.109 178.095 176.000 -0.023 0.000 0.976 164 Q CA 1.442 57.288 55.803 0.071 0.000 0.858 164 Q CB -0.268 28.531 28.738 0.101 0.000 0.907 164 Q HN 0.519 nan 8.270 nan 0.000 0.433 165 L N -0.408 120.773 121.223 -0.070 0.000 2.007 165 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 165 L C 1.757 178.514 176.870 -0.190 0.000 1.073 165 L CA 1.689 56.424 54.840 -0.176 0.000 0.744 165 L CB -0.685 41.200 42.059 -0.289 0.000 0.898 165 L HN 0.059 nan 8.230 nan 0.000 0.435 166 F N 0.408 120.301 119.950 -0.094 0.000 2.120 166 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 166 F C 2.743 178.464 175.800 -0.132 0.000 1.095 166 F CA 1.735 59.673 58.000 -0.104 0.000 1.249 166 F CB -0.766 38.161 39.000 -0.122 0.000 0.995 166 F HN 0.086 nan 8.300 nan 0.000 0.480 167 R N -0.027 120.459 120.500 -0.024 0.000 2.083 167 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 167 R C 2.603 178.889 176.300 -0.023 0.000 1.137 167 R CA 1.897 57.981 56.100 -0.027 0.000 0.951 167 R CB -0.775 29.480 30.300 -0.075 0.000 0.851 167 R HN 0.409 nan 8.270 nan 0.000 0.434 168 S N 0.480 116.165 115.700 -0.026 0.000 2.383 168 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 168 S C 1.982 176.535 174.600 -0.078 0.000 1.026 168 S CA 0.823 58.994 58.200 -0.048 0.000 0.981 168 S CB -0.176 63.034 63.200 0.016 0.000 0.818 168 S HN 0.098 nan 8.310 nan 0.000 0.472 169 L N 2.217 123.369 121.223 -0.120 0.000 2.046 169 L HA 0.144 4.484 4.340 -0.000 0.000 0.208 169 L C 3.090 179.761 176.870 -0.332 0.000 1.077 169 L CA 1.645 56.302 54.840 -0.304 0.000 0.747 169 L CB -1.598 40.317 42.059 -0.240 0.000 0.896 169 L HN 0.476 nan 8.230 nan 0.000 0.432 170 A N -1.719 121.062 122.820 -0.066 0.000 1.940 170 A HA -0.307 4.012 4.320 -0.000 0.000 0.219 170 A C 2.340 179.971 177.584 0.079 0.000 1.176 170 A CA 1.812 53.881 52.037 0.053 0.000 0.631 170 A CB -1.044 18.021 19.000 0.108 0.000 0.814 170 A HN 0.528 nan 8.150 nan 0.000 0.446 171 Y N 1.104 121.336 120.300 -0.115 0.000 2.242 171 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 171 Y C 2.006 177.940 175.900 0.057 0.000 1.137 171 Y CA 1.853 59.898 58.100 -0.092 0.000 1.181 171 Y CB -0.140 38.055 38.460 -0.441 0.000 0.989 171 Y HN 0.440 nan 8.280 nan 0.000 0.527 172 I N -3.263 117.303 120.570 -0.007 0.000 2.584 172 I HA -0.113 4.057 4.170 -0.000 0.000 0.255 172 I C 1.842 178.067 176.117 0.181 0.000 1.145 172 I CA 1.280 62.563 61.300 -0.027 0.000 1.462 172 I CB -0.894 37.106 38.000 -0.000 0.000 1.102 172 I HN 0.114 nan 8.210 nan 0.000 0.433 173 H N 1.718 120.855 119.070 0.113 0.000 2.457 173 H HA -0.072 4.484 4.556 -0.000 0.000 0.294 173 H C 2.341 177.722 175.328 0.088 0.000 1.064 173 H CA 1.036 57.149 56.048 0.109 0.000 1.330 173 H CB 0.135 29.960 29.762 0.105 0.000 1.395 173 H HN 0.529 nan 8.280 nan 0.000 0.541 174 S N 0.002 115.819 115.700 0.194 0.000 2.595 174 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 174 S C 0.998 175.527 174.600 -0.119 0.000 0.974 174 S CA 0.587 58.801 58.200 0.024 0.000 0.942 174 S CB -0.316 62.851 63.200 -0.055 0.000 0.766 174 S HN 0.248 nan 8.310 nan 0.000 0.536 175 F N 0.569 120.479 119.950 -0.068 0.000 2.752 175 F HA 0.459 4.986 4.527 -0.000 0.000 0.310 175 F C 1.996 177.781 175.800 -0.026 0.000 1.097 175 F CA -0.046 57.910 58.000 -0.072 0.000 1.238 175 F CB 0.409 39.337 39.000 -0.120 0.000 1.061 175 F HN 0.347 nan 8.300 nan 0.000 0.591 176 G N 0.980 109.884 108.800 0.173 0.000 2.213 176 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.236 176 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.236 176 G C 0.336 175.316 174.900 0.135 0.000 0.991 176 G CA -0.176 44.993 45.100 0.116 0.000 0.629 176 G HN 0.212 nan 8.290 nan 0.000 0.517 177 I N 1.641 122.312 120.570 0.167 0.000 2.436 177 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 177 I C 0.908 177.160 176.117 0.224 0.000 1.083 177 I CA -0.371 61.005 61.300 0.127 0.000 1.372 177 I CB 0.715 38.724 38.000 0.014 0.000 1.408 177 I HN 0.276 nan 8.210 nan 0.000 0.516 178 C N 7.299 126.727 119.300 0.214 0.000 2.355 178 C HA 0.267 4.726 4.460 -0.000 0.000 0.332 178 C C 1.747 176.902 174.990 0.275 0.000 1.255 178 C CA -0.448 58.743 59.018 0.289 0.000 1.792 178 C CB 0.676 28.552 27.740 0.228 0.000 2.300 178 C HN 0.838 nan 8.230 nan 0.000 0.515 179 H N 3.389 122.597 119.070 0.230 0.000 2.343 179 H HA 0.058 4.614 4.556 -0.000 0.000 0.303 179 H C 1.120 176.526 175.328 0.130 0.000 1.068 179 H CA 1.861 58.026 56.048 0.195 0.000 1.359 179 H CB 0.107 29.958 29.762 0.148 0.000 1.402 179 H HN 0.862 nan 8.280 nan 0.000 0.515 180 R N 0.331 121.016 120.500 0.309 0.000 3.770 180 R HA -0.173 4.167 4.340 -0.000 0.000 0.305 180 R C -0.819 175.601 176.300 0.200 0.000 1.184 180 R CA 0.942 57.156 56.100 0.190 0.000 0.823 180 R CB -1.858 28.522 30.300 0.133 0.000 1.285 180 R HN 0.328 nan 8.270 nan 0.000 0.499 181 D N 0.206 120.819 120.400 0.355 0.000 3.784 181 D HA 0.131 4.771 4.640 -0.000 0.000 0.261 181 D C -0.646 175.661 176.300 0.011 0.000 1.391 181 D CA -0.320 53.807 54.000 0.210 0.000 0.797 181 D CB 0.234 41.149 40.800 0.192 0.000 1.391 181 D HN 0.036 nan 8.370 nan 0.000 0.734 182 I N 2.457 122.962 120.570 -0.109 0.000 2.416 182 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 182 I C 0.683 176.596 176.117 -0.340 0.000 1.051 182 I CA 0.109 61.234 61.300 -0.290 0.000 1.375 182 I CB 0.484 38.363 38.000 -0.202 0.000 1.407 182 I HN 0.289 nan 8.210 nan 0.000 0.516 183 K N 6.323 126.448 120.400 -0.458 0.000 2.685 183 K HA 0.425 4.744 4.320 -0.000 0.000 0.290 183 K C -2.991 173.324 176.600 -0.475 0.000 1.018 183 K CA -1.071 54.770 56.287 -0.743 0.000 0.860 183 K CB 1.384 33.373 32.500 -0.853 0.000 1.498 183 K HN -0.057 nan 8.250 nan 0.000 0.390 184 P HA -0.131 nan 4.420 nan 0.000 0.218 184 P C 0.805 178.024 177.300 -0.135 0.000 1.148 184 P CA 1.247 64.245 63.100 -0.171 0.000 0.822 184 P CB 0.188 31.896 31.700 0.014 0.000 0.784 185 Q N -1.147 118.522 119.800 -0.218 0.000 2.291 185 Q HA -0.049 4.291 4.340 -0.000 0.000 0.205 185 Q C 0.930 176.815 176.000 -0.191 0.000 0.970 185 Q CA 0.964 56.648 55.803 -0.199 0.000 0.876 185 Q CB -0.688 27.870 28.738 -0.299 0.000 0.935 185 Q HN 0.198 nan 8.270 nan 0.000 0.455 186 N N -0.418 118.147 118.700 -0.225 0.000 2.327 186 N HA 0.154 4.894 4.740 -0.000 0.000 0.231 186 N C -1.081 174.280 175.510 -0.249 0.000 1.130 186 N CA 0.154 53.063 53.050 -0.235 0.000 0.845 186 N CB 0.507 38.853 38.487 -0.234 0.000 1.073 186 N HN 0.148 nan 8.380 nan 0.000 0.496 187 L N 1.212 122.304 121.223 -0.218 0.000 2.356 187 L HA 0.427 4.767 4.340 -0.000 0.000 0.264 187 L C -0.197 176.551 176.870 -0.202 0.000 1.029 187 L CA -0.499 54.211 54.840 -0.215 0.000 0.897 187 L CB 0.952 42.881 42.059 -0.217 0.000 1.256 187 L HN -0.166 nan 8.230 nan 0.000 0.444 188 L N 3.710 124.815 121.223 -0.197 0.000 2.452 188 L HA 0.443 4.783 4.340 -0.000 0.000 0.267 188 L C -0.221 176.528 176.870 -0.201 0.000 1.188 188 L CA -0.094 54.631 54.840 -0.193 0.000 0.821 188 L CB 1.279 43.222 42.059 -0.193 0.000 1.102 188 L HN 0.499 nan 8.230 nan 0.000 0.470 189 L N 2.060 123.166 121.223 -0.195 0.000 2.526 189 L HA 0.347 4.687 4.340 -0.000 0.000 0.263 189 L C -1.363 175.425 176.870 -0.137 0.000 0.943 189 L CA -0.548 54.174 54.840 -0.196 0.000 0.859 189 L CB 2.408 44.304 42.059 -0.271 0.000 1.313 189 L HN 0.564 nan 8.230 nan 0.000 0.406 190 D N 6.112 126.455 120.400 -0.096 0.000 2.313 190 D HA 0.265 4.905 4.640 -0.000 0.000 0.239 190 D C -1.911 174.385 176.300 -0.007 0.000 1.142 190 D CA -1.840 52.128 54.000 -0.054 0.000 0.847 190 D CB 2.166 42.942 40.800 -0.041 0.000 1.082 190 D HN 0.286 nan 8.370 nan 0.000 0.480 191 P HA -0.056 nan 4.420 nan 0.000 0.217 191 P C 0.579 177.923 177.300 0.072 0.000 1.154 191 P CA 0.744 63.865 63.100 0.036 0.000 0.841 191 P CB 0.681 32.387 31.700 0.011 0.000 0.788 192 D N -0.532 119.895 120.400 0.046 0.000 2.194 192 D HA -0.075 4.564 4.640 -0.000 0.000 0.204 192 D C 2.006 178.338 176.300 0.054 0.000 0.964 192 D CA 1.934 55.964 54.000 0.049 0.000 0.846 192 D CB -0.552 40.265 40.800 0.027 0.000 0.962 192 D HN 0.328 nan 8.370 nan 0.000 0.490 193 T N -2.877 111.703 114.554 0.043 0.000 3.039 193 T HA 0.434 4.784 4.350 -0.000 0.000 0.250 193 T C 1.461 176.193 174.700 0.054 0.000 1.052 193 T CA 1.191 63.310 62.100 0.032 0.000 1.125 193 T CB 0.598 69.469 68.868 0.006 0.000 0.908 193 T HN 0.132 nan 8.240 nan 0.000 0.473 194 A N -0.077 122.799 122.820 0.094 0.000 3.410 194 A HA -0.094 4.226 4.320 -0.000 0.000 0.253 194 A C 0.496 178.144 177.584 0.107 0.000 1.178 194 A CA 0.542 52.681 52.037 0.170 0.000 1.334 194 A CB -2.553 16.557 19.000 0.183 0.000 1.097 194 A HN 0.690 nan 8.150 nan 0.000 0.921 195 V N 0.957 120.886 119.914 0.025 0.000 2.673 195 V HA 0.416 4.536 4.120 -0.000 0.000 0.303 195 V C 0.569 176.633 176.094 -0.049 0.000 1.046 195 V CA 1.287 63.576 62.300 -0.019 0.000 1.126 195 V CB 1.338 33.132 31.823 -0.048 0.000 0.934 195 V HN 0.838 nan 8.190 nan 0.000 0.487 196 L N 5.485 126.672 121.223 -0.060 0.000 2.381 196 L HA 0.701 5.040 4.340 -0.000 0.000 0.268 196 L C -0.715 176.097 176.870 -0.097 0.000 0.997 196 L CA -0.659 54.116 54.840 -0.108 0.000 0.818 196 L CB 1.905 43.893 42.059 -0.117 0.000 1.310 196 L HN 0.576 nan 8.230 nan 0.000 0.416 197 K N 5.112 125.441 120.400 -0.117 0.000 2.637 197 K HA 0.334 4.654 4.320 -0.000 0.000 0.248 197 K C -1.212 175.320 176.600 -0.113 0.000 0.971 197 K CA -0.744 55.488 56.287 -0.092 0.000 0.858 197 K CB 2.295 34.743 32.500 -0.087 0.000 1.170 197 K HN 0.485 nan 8.250 nan 0.000 0.443 198 L N 3.708 124.875 121.223 -0.094 0.000 2.514 198 L HA 0.070 4.410 4.340 -0.000 0.000 0.280 198 L C -0.100 176.649 176.870 -0.202 0.000 1.223 198 L CA 0.608 55.355 54.840 -0.155 0.000 0.864 198 L CB 0.170 42.171 42.059 -0.097 0.000 1.118 198 L HN 0.930 nan 8.230 nan 0.000 0.494 199 C N 1.673 120.777 119.300 -0.327 0.000 3.335 199 C HA 0.655 5.115 4.460 -0.000 0.000 0.356 199 C C -0.320 174.366 174.990 -0.507 0.000 1.570 199 C CA -0.610 58.162 59.018 -0.410 0.000 1.271 199 C CB 1.197 28.797 27.740 -0.233 0.000 1.873 199 C HN 0.960 nan 8.230 nan 0.000 0.439 200 D N -0.172 119.974 120.400 -0.424 0.000 3.437 200 D HA -0.160 4.480 4.640 -0.000 0.000 0.243 200 D C -0.608 175.412 176.300 -0.468 0.000 1.104 200 D CA 0.486 54.307 54.000 -0.297 0.000 1.009 200 D CB -1.143 39.544 40.800 -0.187 0.000 0.937 200 D HN 0.622 nan 8.370 nan 0.000 0.417 201 F N 0.353 120.226 119.950 -0.128 0.000 2.898 201 F HA 0.361 4.888 4.527 -0.000 0.000 0.290 201 F C 2.129 177.825 175.800 -0.173 0.000 1.195 201 F CA 0.019 57.868 58.000 -0.252 0.000 1.387 201 F CB 0.567 39.470 39.000 -0.162 0.000 0.976 201 F HN 0.329 nan 8.300 nan 0.000 0.510 202 G N -0.380 108.402 108.800 -0.030 0.000 2.403 202 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 202 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 202 G C 1.639 176.531 174.900 -0.013 0.000 1.154 202 G CA 0.622 45.723 45.100 0.002 0.000 0.784 202 G HN 0.351 nan 8.290 nan 0.000 0.538 203 S N 0.426 116.095 115.700 -0.051 0.000 2.548 203 S HA 0.487 4.957 4.470 -0.000 0.000 0.215 203 S C 1.296 175.886 174.600 -0.017 0.000 0.976 203 S CA 0.096 58.282 58.200 -0.023 0.000 0.908 203 S CB 0.238 63.435 63.200 -0.005 0.000 0.781 203 S HN 0.614 nan 8.310 nan 0.000 0.519 204 A N 2.140 124.929 122.820 -0.052 0.000 2.483 204 A HA 0.494 4.813 4.320 -0.000 0.000 0.238 204 A C 0.272 177.877 177.584 0.035 0.000 1.070 204 A CA 0.223 52.263 52.037 0.005 0.000 0.770 204 A CB 0.239 19.269 19.000 0.049 0.000 1.008 204 A HN 0.324 nan 8.150 nan 0.000 0.497 205 K N 0.962 121.400 120.400 0.064 0.000 2.562 205 K HA 0.290 4.610 4.320 -0.000 0.000 0.267 205 K C -1.089 175.552 176.600 0.068 0.000 0.938 205 K CA -0.489 55.832 56.287 0.056 0.000 0.840 205 K CB 1.557 34.095 32.500 0.063 0.000 1.390 205 K HN 0.805 nan 8.250 nan 0.000 0.428 206 Q N 4.357 124.186 119.800 0.048 0.000 2.323 206 Q HA 0.249 4.589 4.340 -0.000 0.000 0.257 206 Q C -0.954 175.071 176.000 0.042 0.000 1.022 206 Q CA -0.367 55.468 55.803 0.053 0.000 0.919 206 Q CB 0.513 29.277 28.738 0.044 0.000 1.220 206 Q HN 0.466 nan 8.270 nan 0.000 0.427 207 L N 4.342 125.592 121.223 0.046 0.000 2.367 207 L HA 0.352 4.691 4.340 -0.000 0.000 0.275 207 L C -0.579 176.292 176.870 0.001 0.000 1.129 207 L CA -0.611 54.237 54.840 0.015 0.000 0.839 207 L CB 1.030 43.103 42.059 0.022 0.000 1.133 207 L HN 0.405 nan 8.230 nan 0.000 0.453 208 V N 3.684 123.587 119.914 -0.018 0.000 2.540 208 V HA 0.341 4.461 4.120 -0.000 0.000 0.302 208 V C 0.151 176.227 176.094 -0.030 0.000 1.035 208 V CA -0.892 61.398 62.300 -0.016 0.000 0.873 208 V CB 1.958 33.775 31.823 -0.010 0.000 0.992 208 V HN 0.635 nan 8.190 nan 0.000 0.428 209 R N 2.697 123.183 120.500 -0.023 0.000 2.504 209 R HA 0.376 4.715 4.340 -0.000 0.000 0.291 209 R C 1.347 177.632 176.300 -0.026 0.000 0.974 209 R CA 1.637 57.722 56.100 -0.025 0.000 1.077 209 R CB -0.090 30.201 30.300 -0.016 0.000 0.926 209 R HN 1.153 nan 8.270 nan 0.000 0.407 210 G N 2.354 111.134 108.800 -0.034 0.000 2.284 210 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.230 210 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.230 210 G C -0.236 174.643 174.900 -0.035 0.000 1.021 210 G CA -0.064 45.018 45.100 -0.029 0.000 0.619 210 G HN 0.573 nan 8.290 nan 0.000 0.510 211 E N 2.939 123.114 120.200 -0.041 0.000 2.259 211 E HA 0.424 4.774 4.350 -0.000 0.000 0.281 211 E C -2.072 174.485 176.600 -0.070 0.000 1.037 211 E CA -1.497 54.877 56.400 -0.042 0.000 0.854 211 E CB 1.342 31.023 29.700 -0.032 0.000 1.051 211 E HN 0.303 nan 8.360 nan 0.000 0.409 212 P HA 0.072 nan 4.420 nan 0.000 0.274 212 P C -0.988 176.257 177.300 -0.092 0.000 1.231 212 P CA -0.256 62.796 63.100 -0.081 0.000 0.790 212 P CB 0.901 32.577 31.700 -0.041 0.000 0.951 213 N N -0.075 118.540 118.700 -0.142 0.000 2.262 213 N HA 0.309 5.049 4.740 -0.000 0.000 0.295 213 N C -0.477 175.040 175.510 0.011 0.000 1.161 213 N CA -0.898 52.091 53.050 -0.102 0.000 0.767 213 N CB 2.388 40.736 38.487 -0.233 0.000 1.499 213 N HN 0.238 nan 8.380 nan 0.000 0.476 214 V N -0.404 119.564 119.914 0.090 0.000 2.843 214 V HA 0.304 4.424 4.120 -0.000 0.000 0.305 214 V C 0.827 177.064 176.094 0.239 0.000 1.065 214 V CA -0.234 62.142 62.300 0.126 0.000 1.116 214 V CB 0.617 32.491 31.823 0.086 0.000 0.968 214 V HN 0.834 nan 8.190 nan 0.000 0.487 218 C N 1.994 121.312 119.300 0.030 0.000 0.168 218 C HA -0.087 4.373 4.460 -0.000 0.000 0.017 218 C C 0.324 175.350 174.990 0.060 0.000 0.171 218 C CA -0.628 58.424 59.018 0.057 0.000 0.499 218 C CB -2.010 25.777 27.740 0.078 0.000 3.212 218 C HN 0.910 nan 8.230 nan 0.000 1.118 219 S N 0.867 116.621 115.700 0.090 0.000 2.564 219 S HA 0.246 4.716 4.470 -0.000 0.000 0.278 219 S C 1.178 175.834 174.600 0.093 0.000 1.333 219 S CA 0.045 58.287 58.200 0.071 0.000 1.048 219 S CB 1.042 64.297 63.200 0.093 0.000 0.900 219 S HN 0.846 nan 8.310 nan 0.000 0.505 220 R N 2.096 122.578 120.500 -0.029 0.000 2.113 220 R HA -0.185 4.155 4.340 -0.000 0.000 0.244 220 R C 1.438 177.813 176.300 0.125 0.000 1.142 220 R CA 2.009 58.116 56.100 0.010 0.000 0.953 220 R CB -0.478 29.799 30.300 -0.039 0.000 0.860 220 R HN 0.862 nan 8.270 nan 0.000 0.438 221 Y N -1.819 118.421 120.300 -0.101 0.000 2.403 221 Y HA -0.195 4.355 4.550 -0.000 0.000 0.291 221 Y C 0.781 176.450 175.900 -0.385 0.000 1.143 221 Y CA 0.190 58.095 58.100 -0.324 0.000 1.257 221 Y CB 0.163 38.234 38.460 -0.648 0.000 0.984 221 Y HN 0.199 nan 8.280 nan 0.000 0.550 222 Y N -0.732 119.739 120.300 0.285 0.000 2.636 222 Y HA 0.259 4.809 4.550 -0.000 0.000 0.260 222 Y C 0.585 176.677 175.900 0.320 0.000 1.177 222 Y CA -0.728 57.535 58.100 0.272 0.000 1.209 222 Y CB 0.127 38.673 38.460 0.144 0.000 1.166 222 Y HN -0.209 nan 8.280 nan 0.000 0.531 223 R N 1.834 122.535 120.500 0.335 0.000 2.265 223 R HA 0.594 4.934 4.340 -0.000 0.000 0.314 223 R C 0.109 176.411 176.300 0.003 0.000 1.053 223 R CA -0.339 55.855 56.100 0.157 0.000 0.931 223 R CB 0.697 31.028 30.300 0.051 0.000 1.024 223 R HN 0.288 nan 8.270 nan 0.000 0.457 224 A N 5.918 128.569 122.820 -0.282 0.000 2.425 224 A HA 0.199 4.519 4.320 -0.000 0.000 0.242 224 A C -1.516 175.676 177.584 -0.653 0.000 1.077 224 A CA -1.147 50.302 52.037 -0.980 0.000 0.781 224 A CB 0.147 18.750 19.000 -0.661 0.000 1.020 224 A HN 0.613 nan 8.150 nan 0.000 0.494 225 P HA -0.168 nan 4.420 nan 0.000 0.221 225 P C 1.026 178.265 177.300 -0.101 0.000 1.150 225 P CA 1.406 64.290 63.100 -0.360 0.000 0.800 225 P CB 0.055 31.614 31.700 -0.233 0.000 0.787 226 E N 0.296 120.441 120.200 -0.093 0.000 2.077 226 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 226 E C 1.929 178.549 176.600 0.034 0.000 0.989 226 E CA 1.036 57.464 56.400 0.048 0.000 0.800 226 E CB -1.304 28.410 29.700 0.023 0.000 0.746 226 E HN 0.122 nan 8.360 nan 0.000 0.452 227 L N 1.500 122.670 121.223 -0.088 0.000 2.012 227 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 227 L C 2.725 179.562 176.870 -0.056 0.000 1.073 227 L CA 1.472 56.262 54.840 -0.083 0.000 0.748 227 L CB -0.891 41.057 42.059 -0.185 0.000 0.891 227 L HN 0.167 nan 8.230 nan 0.000 0.431 228 I N -1.657 118.832 120.570 -0.135 0.000 2.151 228 I HA -0.366 3.803 4.170 -0.000 0.000 0.243 228 I C 2.216 178.211 176.117 -0.203 0.000 1.080 228 I CA 1.426 62.603 61.300 -0.204 0.000 1.339 228 I CB -0.470 37.320 38.000 -0.350 0.000 1.039 228 I HN 0.116 nan 8.210 nan 0.000 0.409 229 F N 0.872 120.729 119.950 -0.156 0.000 2.641 229 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 229 F C 1.915 177.669 175.800 -0.076 0.000 1.146 229 F CA 1.191 59.035 58.000 -0.259 0.000 1.464 229 F CB -0.421 38.351 39.000 -0.381 0.000 1.101 229 F HN 0.283 nan 8.300 nan 0.000 0.585 230 G N -0.695 108.196 108.800 0.152 0.000 2.179 230 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.220 230 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.220 230 G C 0.418 175.418 174.900 0.166 0.000 0.990 230 G CA -0.292 44.908 45.100 0.166 0.000 0.646 230 G HN 0.586 nan 8.290 nan 0.000 0.517 231 A N 0.034 122.958 122.820 0.174 0.000 2.565 231 A HA 0.591 4.910 4.320 -0.000 0.000 0.237 231 A C 1.361 179.087 177.584 0.236 0.000 1.053 231 A CA 2.054 54.202 52.037 0.186 0.000 0.755 231 A CB 0.535 19.651 19.000 0.194 0.000 0.980 231 A HN 1.277 nan 8.150 nan 0.000 0.506 232 T N -0.462 114.158 114.554 0.111 0.000 2.955 232 T HA 0.074 4.424 4.350 -0.000 0.000 0.251 232 T C 0.210 174.782 174.700 -0.213 0.000 1.002 232 T CA 0.738 62.832 62.100 -0.009 0.000 0.970 232 T CB -0.130 68.739 68.868 0.002 0.000 1.091 232 T HN 0.798 nan 8.240 nan 0.000 0.495 233 D N 1.697 122.007 120.400 -0.149 0.000 3.018 233 D HA 0.161 4.800 4.640 -0.000 0.000 0.331 233 D C -0.020 176.200 176.300 -0.132 0.000 1.334 233 D CA -0.756 53.124 54.000 -0.200 0.000 0.900 233 D CB -1.064 39.681 40.800 -0.092 0.000 1.059 233 D HN 0.548 nan 8.370 nan 0.000 0.498 234 Y N -0.171 120.140 120.300 0.018 0.000 2.299 234 Y HA 0.512 5.062 4.550 -0.000 0.000 0.335 234 Y C 1.017 176.925 175.900 0.014 0.000 1.287 234 Y CA -1.098 57.012 58.100 0.016 0.000 1.424 234 Y CB -0.015 38.456 38.460 0.019 0.000 1.326 234 Y HN 0.017 nan 8.280 nan 0.000 0.567 235 T N -2.412 112.290 114.554 0.247 0.000 2.910 235 T HA 0.288 4.638 4.350 -0.000 0.000 0.279 235 T C 0.730 175.521 174.700 0.152 0.000 0.989 235 T CA -0.476 61.708 62.100 0.140 0.000 0.968 235 T CB 0.962 69.871 68.868 0.068 0.000 1.135 235 T HN 0.639 nan 8.240 nan 0.000 0.562 236 S N 0.646 116.353 115.700 0.012 0.000 2.595 236 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 236 S C 2.047 176.593 174.600 -0.091 0.000 0.974 236 S CA 0.699 58.828 58.200 -0.119 0.000 0.942 236 S CB -0.729 62.153 63.200 -0.531 0.000 0.766 236 S HN 0.878 nan 8.310 nan 0.000 0.536 237 S N 2.124 117.834 115.700 0.016 0.000 2.555 237 S HA -0.017 4.453 4.470 -0.000 0.000 0.230 237 S C 1.712 176.414 174.600 0.171 0.000 0.978 237 S CA 0.472 58.735 58.200 0.106 0.000 0.934 237 S CB -0.968 62.301 63.200 0.115 0.000 0.766 237 S HN 0.793 nan 8.310 nan 0.000 0.533 238 I N -0.485 120.162 120.570 0.129 0.000 2.493 238 I HA -0.087 4.083 4.170 -0.000 0.000 0.254 238 I C 1.446 177.683 176.117 0.201 0.000 1.160 238 I CA 1.387 62.757 61.300 0.117 0.000 1.445 238 I CB -0.512 37.452 38.000 -0.059 0.000 1.086 238 I HN -0.018 nan 8.210 nan 0.000 0.433 239 D N 1.719 122.249 120.400 0.218 0.000 2.144 239 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 239 D C 2.524 178.966 176.300 0.237 0.000 0.984 239 D CA 1.315 55.460 54.000 0.241 0.000 0.834 239 D CB -0.119 40.896 40.800 0.359 0.000 0.955 239 D HN 0.353 nan 8.370 nan 0.000 0.465 240 V N 0.941 121.030 119.914 0.291 0.000 2.453 240 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 240 V C 2.178 178.441 176.094 0.283 0.000 1.048 240 V CA 1.030 63.511 62.300 0.302 0.000 1.049 240 V CB -0.430 31.581 31.823 0.313 0.000 0.672 240 V HN 0.374 nan 8.190 nan 0.000 0.457 241 W N 1.288 122.668 121.300 0.134 0.000 2.332 241 W HA -0.253 4.407 4.660 -0.001 0.000 0.321 241 W C 2.534 179.132 176.519 0.132 0.000 1.219 241 W CA 2.344 59.765 57.345 0.127 0.000 1.277 241 W CB -0.616 28.910 29.460 0.110 0.000 1.161 241 W HN 0.312 nan 8.180 nan 0.000 0.476 242 S N 1.034 116.952 115.700 0.363 0.000 2.374 242 S HA -0.213 4.257 4.470 -0.000 0.000 0.227 242 S C 2.076 176.720 174.600 0.074 0.000 1.037 242 S CA 2.044 60.401 58.200 0.262 0.000 1.024 242 S CB -0.937 62.400 63.200 0.228 0.000 0.861 242 S HN 0.406 nan 8.310 nan 0.000 0.456 243 A N 1.198 124.020 122.820 0.003 0.000 2.019 243 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 243 A C 2.254 179.785 177.584 -0.089 0.000 1.164 243 A CA 1.617 53.583 52.037 -0.119 0.000 0.644 243 A CB -1.187 17.651 19.000 -0.270 0.000 0.805 243 A HN 0.527 nan 8.150 nan 0.000 0.449 244 G N -0.741 108.016 108.800 -0.071 0.000 2.404 244 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.215 244 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.215 244 G C 1.548 176.337 174.900 -0.185 0.000 1.174 244 G CA 1.251 46.267 45.100 -0.141 0.000 0.780 244 G HN 0.516 nan 8.290 nan 0.000 0.537 245 C N 0.082 119.254 119.300 -0.213 0.000 2.411 245 C HA -0.002 4.458 4.460 -0.000 0.000 0.279 245 C C 3.028 178.046 174.990 0.048 0.000 1.288 245 C CA 0.639 59.580 59.018 -0.129 0.000 1.764 245 C CB -0.926 26.834 27.740 0.034 0.000 1.974 245 C HN 0.271 nan 8.230 nan 0.000 0.498 246 V N 0.506 120.464 119.914 0.074 0.000 2.379 246 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 246 V C 2.346 178.452 176.094 0.019 0.000 1.044 246 V CA 1.643 63.981 62.300 0.064 0.000 1.036 246 V CB -0.661 31.134 31.823 -0.047 0.000 0.664 246 V HN 0.488 nan 8.190 nan 0.000 0.453 247 L N 1.416 122.623 121.223 -0.027 0.000 1.970 247 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 247 L C 2.474 179.312 176.870 -0.052 0.000 1.071 247 L CA 2.655 57.467 54.840 -0.046 0.000 0.751 247 L CB -1.245 40.761 42.059 -0.089 0.000 0.889 247 L HN 0.216 nan 8.230 nan 0.000 0.432 248 A N -0.811 121.984 122.820 -0.042 0.000 1.908 248 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 248 A C 2.312 179.940 177.584 0.074 0.000 1.181 248 A CA 1.857 53.937 52.037 0.072 0.000 0.627 248 A CB -0.865 18.179 19.000 0.074 0.000 0.818 248 A HN 0.673 nan 8.150 nan 0.000 0.445 249 E N -0.717 119.499 120.200 0.026 0.000 2.070 249 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 249 E C 1.512 178.147 176.600 0.059 0.000 1.004 249 E CA 1.319 57.749 56.400 0.049 0.000 0.805 249 E CB -0.164 29.598 29.700 0.103 0.000 0.744 249 E HN 0.376 nan 8.360 nan 0.000 0.451 250 L N 0.460 121.712 121.223 0.047 0.000 2.456 250 L HA -0.063 4.276 4.340 -0.000 0.000 0.224 250 L C 1.838 178.715 176.870 0.011 0.000 1.148 250 L CA 1.152 56.013 54.840 0.034 0.000 0.825 250 L CB -0.296 41.791 42.059 0.047 0.000 0.937 250 L HN 0.272 nan 8.230 nan 0.000 0.450 251 L N -2.450 118.780 121.223 0.012 0.000 2.316 251 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 251 L C 1.956 178.876 176.870 0.084 0.000 1.070 251 L CA 0.390 55.231 54.840 0.001 0.000 0.820 251 L CB -0.186 41.801 42.059 -0.121 0.000 0.992 251 L HN 0.103 nan 8.230 nan 0.000 0.466 252 L N -0.366 120.933 121.223 0.127 0.000 2.375 252 L HA 0.212 4.551 4.340 -0.000 0.000 0.215 252 L C 1.416 178.329 176.870 0.072 0.000 1.108 252 L CA 0.630 55.542 54.840 0.120 0.000 0.830 252 L CB -0.321 41.800 42.059 0.103 0.000 0.959 252 L HN 0.464 nan 8.230 nan 0.000 0.457 253 G N 0.992 109.829 108.800 0.061 0.000 2.160 253 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 253 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 253 G C 0.037 174.967 174.900 0.051 0.000 1.008 253 G CA 0.592 45.725 45.100 0.056 0.000 0.724 253 G HN 0.553 nan 8.290 nan 0.000 0.514 254 Q N -2.427 117.398 119.800 0.042 0.000 2.721 254 Q HA 0.559 4.899 4.340 -0.000 0.000 0.282 254 Q C -3.396 172.596 176.000 -0.013 0.000 0.932 254 Q CA -2.019 53.801 55.803 0.028 0.000 0.816 254 Q CB 0.624 29.367 28.738 0.009 0.000 1.506 254 Q HN 0.078 nan 8.270 nan 0.000 0.399 255 P HA 0.054 nan 4.420 nan 0.000 0.264 255 P C -0.036 177.117 177.300 -0.245 0.000 1.193 255 P CA 0.122 63.133 63.100 -0.148 0.000 0.763 255 P CB 0.545 32.089 31.700 -0.259 0.000 0.810 256 I N 2.529 122.902 120.570 -0.328 0.000 2.286 256 I HA -0.074 4.095 4.170 -0.000 0.000 0.245 256 I C 0.029 175.906 176.117 -0.401 0.000 1.104 256 I CA 1.166 62.195 61.300 -0.452 0.000 1.397 256 I CB 0.203 37.782 38.000 -0.702 0.000 1.072 256 I HN 0.092 nan 8.210 nan 0.000 0.417 257 F N 2.317 122.138 119.950 -0.215 0.000 2.366 257 F HA 0.417 4.943 4.527 -0.000 0.000 0.357 257 F C -1.778 173.773 175.800 -0.414 0.000 1.107 257 F CA -3.479 54.393 58.000 -0.212 0.000 1.208 257 F CB -0.272 38.683 39.000 -0.075 0.000 1.464 257 F HN -0.064 nan 8.300 nan 0.000 0.501 258 P HA 0.103 nan 4.420 nan 0.000 0.196 258 P C 0.421 177.586 177.300 -0.224 0.000 1.105 258 P CA 0.988 63.581 63.100 -0.845 0.000 0.866 258 P CB 0.203 31.577 31.700 -0.544 0.000 0.706 259 G N 0.085 108.841 108.800 -0.072 0.000 2.850 259 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 259 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 259 G C -0.343 174.617 174.900 0.101 0.000 1.164 259 G CA 0.064 45.179 45.100 0.024 0.000 0.826 259 G HN 0.448 nan 8.290 nan 0.000 0.586 260 D N 0.040 120.474 120.400 0.057 0.000 2.424 260 D HA 0.425 5.065 4.640 -0.000 0.000 0.220 260 D C 0.887 177.212 176.300 0.041 0.000 1.150 260 D CA 0.965 55.002 54.000 0.062 0.000 0.831 260 D CB -0.024 40.799 40.800 0.038 0.000 0.981 260 D HN 1.163 nan 8.370 nan 0.000 0.500 261 S N -3.676 112.043 115.700 0.033 0.000 2.627 261 S HA 0.417 4.887 4.470 -0.000 0.000 0.268 261 S C 1.171 175.767 174.600 -0.007 0.000 1.130 261 S CA -0.515 57.691 58.200 0.009 0.000 0.819 261 S CB 0.666 63.865 63.200 -0.002 0.000 1.100 261 S HN -0.112 nan 8.310 nan 0.000 0.465 262 G N 0.315 109.103 108.800 -0.020 0.000 2.450 262 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.220 262 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.220 262 G C 1.045 175.896 174.900 -0.082 0.000 1.130 262 G CA 1.289 46.364 45.100 -0.042 0.000 0.760 262 G HN 0.730 nan 8.290 nan 0.000 0.557 263 V N 0.701 120.567 119.914 -0.081 0.000 2.379 263 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 263 V C 2.345 178.335 176.094 -0.173 0.000 1.044 263 V CA 1.887 64.107 62.300 -0.133 0.000 1.036 263 V CB -0.254 31.520 31.823 -0.082 0.000 0.664 263 V HN 0.394 nan 8.190 nan 0.000 0.453 264 D N -0.541 119.798 120.400 -0.103 0.000 2.348 264 D HA -0.162 4.478 4.640 -0.000 0.000 0.216 264 D C 2.111 178.353 176.300 -0.098 0.000 0.970 264 D CA 0.604 54.547 54.000 -0.096 0.000 0.889 264 D CB 0.349 41.126 40.800 -0.037 0.000 0.912 264 D HN 0.443 nan 8.370 nan 0.000 0.524 265 Q N 0.397 120.146 119.800 -0.086 0.000 2.167 265 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 265 Q C 1.908 177.820 176.000 -0.147 0.000 0.970 265 Q CA 0.847 56.613 55.803 -0.063 0.000 0.855 265 Q CB -0.305 28.422 28.738 -0.018 0.000 0.911 265 Q HN 0.252 nan 8.270 nan 0.000 0.438 266 L N -0.804 120.291 121.223 -0.215 0.000 2.395 266 L HA 0.049 4.388 4.340 -0.000 0.000 0.218 266 L C 1.699 178.438 176.870 -0.218 0.000 1.130 266 L CA 0.859 55.547 54.840 -0.253 0.000 0.826 266 L CB -0.093 41.757 42.059 -0.348 0.000 0.941 266 L HN 0.106 nan 8.230 nan 0.000 0.451 267 V N -0.690 119.096 119.914 -0.214 0.000 2.379 267 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 267 V C 2.489 178.505 176.094 -0.130 0.000 1.044 267 V CA 1.404 63.610 62.300 -0.157 0.000 1.036 267 V CB -0.493 31.248 31.823 -0.136 0.000 0.664 267 V HN 0.385 nan 8.190 nan 0.000 0.453 268 E N 0.018 120.132 120.200 -0.142 0.000 2.150 268 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 268 E C 2.157 178.577 176.600 -0.300 0.000 0.985 268 E CA 1.135 57.460 56.400 -0.124 0.000 0.814 268 E CB -0.193 29.484 29.700 -0.038 0.000 0.752 268 E HN 0.572 nan 8.360 nan 0.000 0.466 269 I N 0.764 120.995 120.570 -0.563 0.000 2.179 269 I HA -0.251 3.918 4.170 -0.000 0.000 0.242 269 I C 2.454 178.353 176.117 -0.364 0.000 1.088 269 I CA 0.905 61.659 61.300 -0.911 0.000 1.357 269 I CB -0.212 37.390 38.000 -0.663 0.000 1.051 269 I HN 0.026 nan 8.210 nan 0.000 0.409 270 I N 0.666 121.145 120.570 -0.152 0.000 2.286 270 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 270 I C 2.434 178.532 176.117 -0.032 0.000 1.115 270 I CA 1.401 62.698 61.300 -0.004 0.000 1.392 270 I CB -0.311 37.714 38.000 0.042 0.000 1.065 270 I HN 0.176 nan 8.210 nan 0.000 0.418 271 K N 0.022 120.379 120.400 -0.072 0.000 2.127 271 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 271 K C 1.884 178.433 176.600 -0.084 0.000 1.047 271 K CA 1.531 57.769 56.287 -0.081 0.000 0.927 271 K CB -0.143 32.300 32.500 -0.095 0.000 0.716 271 K HN 0.227 nan 8.250 nan 0.000 0.450 272 V N 0.890 120.759 119.914 -0.076 0.000 2.326 272 V HA -0.108 4.012 4.120 -0.000 0.000 0.237 272 V C 1.853 177.864 176.094 -0.139 0.000 1.044 272 V CA 1.128 63.371 62.300 -0.097 0.000 1.035 272 V CB -0.261 31.535 31.823 -0.045 0.000 0.675 272 V HN 0.216 nan 8.190 nan 0.000 0.470 273 L N 0.655 121.824 121.223 -0.090 0.000 2.650 273 L HA 0.354 4.694 4.340 -0.000 0.000 0.235 273 L C 1.254 178.212 176.870 0.146 0.000 1.149 273 L CA 0.556 55.403 54.840 0.012 0.000 0.887 273 L CB -1.357 40.724 42.059 0.036 0.000 1.021 273 L HN 0.590 nan 8.230 nan 0.000 0.441 274 G N 0.422 109.262 108.800 0.066 0.000 2.697 274 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.240 274 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.240 274 G C -0.125 174.803 174.900 0.047 0.000 1.346 274 G CA -0.336 44.792 45.100 0.046 0.000 0.887 274 G HN 0.149 nan 8.290 nan 0.000 0.569 275 T N 3.832 118.353 114.554 -0.055 0.000 2.817 275 T HA 0.578 4.927 4.350 -0.000 0.000 0.293 275 T C -1.633 172.859 174.700 -0.347 0.000 0.964 275 T CA -0.163 61.811 62.100 -0.209 0.000 1.085 275 T CB 1.607 70.319 68.868 -0.260 0.000 0.921 275 T HN 0.690 nan 8.240 nan 0.000 0.502 276 P HA 0.183 nan 4.420 nan 0.000 0.274 276 P C 0.139 177.163 177.300 -0.459 0.000 1.231 276 P CA -0.471 62.203 63.100 -0.710 0.000 0.790 276 P CB 0.327 31.419 31.700 -1.013 0.000 0.951 277 T N -1.504 112.858 114.554 -0.321 0.000 2.868 277 T HA 0.187 4.537 4.350 -0.000 0.000 0.292 277 T C 1.365 175.940 174.700 -0.208 0.000 1.028 277 T CA -0.628 61.342 62.100 -0.216 0.000 1.059 277 T CB 0.911 69.701 68.868 -0.130 0.000 0.991 277 T HN 0.412 nan 8.240 nan 0.000 0.531 278 R N 0.258 120.669 120.500 -0.148 0.000 2.139 278 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 278 R C 2.191 178.428 176.300 -0.106 0.000 1.145 278 R CA 1.492 57.526 56.100 -0.109 0.000 0.976 278 R CB -0.195 30.070 30.300 -0.058 0.000 0.866 278 R HN 0.803 nan 8.270 nan 0.000 0.449 279 E N 0.664 120.809 120.200 -0.091 0.000 2.072 279 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 279 E C 1.866 178.415 176.600 -0.084 0.000 0.985 279 E CA 1.407 57.766 56.400 -0.069 0.000 0.801 279 E CB 0.035 29.708 29.700 -0.045 0.000 0.750 279 E HN 0.496 nan 8.360 nan 0.000 0.452 280 Q N -0.062 119.669 119.800 -0.115 0.000 2.079 280 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 280 Q C 2.400 178.286 176.000 -0.191 0.000 0.974 280 Q CA 1.344 57.073 55.803 -0.123 0.000 0.840 280 Q CB -0.086 28.547 28.738 -0.176 0.000 0.898 280 Q HN 0.306 nan 8.270 nan 0.000 0.430 281 I N 0.299 120.698 120.570 -0.285 0.000 2.361 281 I HA -0.263 3.906 4.170 -0.000 0.000 0.251 281 I C 2.559 178.482 176.117 -0.322 0.000 1.133 281 I CA 0.872 61.905 61.300 -0.446 0.000 1.413 281 I CB -0.256 37.475 38.000 -0.448 0.000 1.073 281 I HN 0.151 nan 8.210 nan 0.000 0.424 282 R N 1.082 121.477 120.500 -0.175 0.000 2.075 282 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 282 R C 2.112 178.362 176.300 -0.084 0.000 1.126 282 R CA 1.374 57.413 56.100 -0.102 0.000 0.963 282 R CB -0.058 30.206 30.300 -0.060 0.000 0.858 282 R HN 0.322 nan 8.270 nan 0.000 0.435 283 E N 0.348 120.503 120.200 -0.074 0.000 2.085 283 E HA -0.226 4.123 4.350 -0.000 0.000 0.194 283 E C 2.055 178.636 176.600 -0.032 0.000 0.994 283 E CA 1.541 57.922 56.400 -0.033 0.000 0.801 283 E CB -0.146 29.550 29.700 -0.006 0.000 0.743 283 E HN 0.474 nan 8.360 nan 0.000 0.453 284 M N -0.207 119.345 119.600 -0.080 0.000 2.098 284 M HA -0.067 4.413 4.480 -0.000 0.000 0.262 284 M C 1.150 177.414 176.300 -0.060 0.000 1.072 284 M CA 0.916 56.178 55.300 -0.063 0.000 1.133 284 M CB 0.074 32.614 32.600 -0.101 0.000 1.344 284 M HN -0.088 nan 8.290 nan 0.000 0.414 285 N N -0.089 118.526 118.700 -0.142 0.000 2.519 285 N HA 0.214 4.953 4.740 -0.000 0.000 0.291 285 N C -2.599 172.892 175.510 -0.032 0.000 1.107 285 N CA -1.353 51.663 53.050 -0.056 0.000 0.904 285 N CB 2.139 40.609 38.487 -0.028 0.000 1.500 285 N HN -0.224 nan 8.380 nan 0.000 0.510 286 P HA 0.223 nan 4.420 nan 0.000 0.246 286 P C -0.650 176.686 177.300 0.060 0.000 1.686 286 P CA 0.091 63.204 63.100 0.023 0.000 0.867 286 P CB -0.214 31.494 31.700 0.013 0.000 1.733 287 N N -1.357 117.418 118.700 0.126 0.000 2.160 287 N HA 0.093 4.833 4.740 -0.000 0.000 0.226 287 N C -0.655 174.957 175.510 0.170 0.000 1.256 287 N CA -0.008 53.128 53.050 0.145 0.000 0.890 287 N CB 0.430 39.019 38.487 0.170 0.000 1.116 287 N HN 0.163 nan 8.380 nan 0.000 0.517 288 Y N -0.230 120.056 120.300 -0.022 0.000 2.364 288 Y HA 0.393 4.943 4.550 -0.000 0.000 0.340 288 Y C 1.238 177.129 175.900 -0.014 0.000 0.975 288 Y CA -0.382 57.716 58.100 -0.004 0.000 1.089 288 Y CB 2.125 40.566 38.460 -0.032 0.000 1.192 288 Y HN -0.177 nan 8.280 nan 0.000 0.454 289 T N 0.051 114.662 114.554 0.094 0.000 3.010 289 T HA 0.077 4.427 4.350 -0.000 0.000 0.252 289 T C -0.326 174.428 174.700 0.090 0.000 0.963 289 T CA -0.162 61.977 62.100 0.064 0.000 0.952 289 T CB 0.462 69.342 68.868 0.021 0.000 1.182 289 T HN 0.646 nan 8.240 nan 0.000 0.495 290 E N 0.781 121.045 120.200 0.106 0.000 2.210 290 E HA 0.590 4.940 4.350 -0.000 0.000 0.266 290 E C -1.442 175.310 176.600 0.252 0.000 0.883 290 E CA -0.943 55.540 56.400 0.139 0.000 0.761 290 E CB 1.712 31.451 29.700 0.065 0.000 1.156 290 E HN 0.053 nan 8.360 nan 0.000 0.412 291 F N 2.227 122.251 119.950 0.122 0.000 2.370 291 F HA 0.519 5.045 4.527 -0.000 0.000 0.324 291 F C 0.341 176.253 175.800 0.187 0.000 1.116 291 F CA -0.185 57.933 58.000 0.197 0.000 1.123 291 F CB 1.358 40.453 39.000 0.157 0.000 1.238 291 F HN 0.658 nan 8.300 nan 0.000 0.536 292 K N 4.767 124.880 120.400 -0.478 0.000 3.022 292 K HA 0.587 4.907 4.320 -0.000 0.000 0.178 292 K C -1.734 174.776 176.600 -0.150 0.000 1.089 292 K CA -0.181 55.968 56.287 -0.230 0.000 0.916 292 K CB -0.610 31.878 32.500 -0.020 0.000 1.159 292 K HN 0.563 nan 8.250 nan 0.000 0.592 293 F N -0.825 118.897 119.950 -0.380 0.000 2.669 293 F HA 0.162 4.689 4.527 -0.000 0.000 0.300 293 F C -2.669 173.313 175.800 0.304 0.000 0.937 293 F CA -1.609 56.344 58.000 -0.079 0.000 1.096 293 F CB 0.847 39.746 39.000 -0.168 0.000 1.384 293 F HN 0.074 nan 8.300 nan 0.000 0.670 294 P HA -0.091 nan 4.420 nan 0.000 0.272 294 P C -0.549 176.891 177.300 0.234 0.000 1.194 294 P CA 0.289 63.516 63.100 0.213 0.000 0.777 294 P CB 0.573 32.344 31.700 0.118 0.000 0.814 295 Q N 1.367 121.244 119.800 0.129 0.000 2.314 295 Q HA 0.344 4.684 4.340 -0.000 0.000 0.258 295 Q C 0.106 176.133 176.000 0.045 0.000 0.954 295 Q CA 0.382 56.218 55.803 0.055 0.000 0.890 295 Q CB 0.633 29.380 28.738 0.015 0.000 1.210 295 Q HN 0.395 nan 8.270 nan 0.000 0.410 296 I N 1.387 121.970 120.570 0.022 0.000 2.730 296 I HA 0.371 4.541 4.170 -0.000 0.000 0.298 296 I C -0.063 176.055 176.117 0.000 0.000 1.089 296 I CA -0.922 60.388 61.300 0.018 0.000 1.041 296 I CB 2.182 40.200 38.000 0.029 0.000 1.235 296 I HN 0.252 nan 8.210 nan 0.000 0.423 297 K N 2.514 122.917 120.400 0.005 0.000 2.095 297 K HA 0.689 5.008 4.320 -0.000 0.000 0.252 297 K C -0.348 176.257 176.600 0.009 0.000 0.977 297 K CA -0.728 55.561 56.287 0.004 0.000 0.900 297 K CB 1.704 34.209 32.500 0.007 0.000 1.060 297 K HN 0.689 nan 8.250 nan 0.000 0.449 298 A N 2.089 124.910 122.820 0.001 0.000 2.404 298 A HA 0.039 4.359 4.320 -0.000 0.000 0.273 298 A C -0.300 177.271 177.584 -0.023 0.000 1.144 298 A CA -0.088 51.936 52.037 -0.022 0.000 0.806 298 A CB -0.244 18.734 19.000 -0.037 0.000 1.080 298 A HN 0.721 nan 8.150 nan 0.000 0.509 299 H N 4.340 123.314 119.070 -0.160 0.000 2.803 299 H HA 0.181 4.737 4.556 -0.000 0.000 0.330 299 H C -1.966 173.203 175.328 -0.264 0.000 1.057 299 H CA -1.118 54.826 56.048 -0.174 0.000 1.458 299 H CB 0.872 30.531 29.762 -0.171 0.000 1.470 299 H HN 0.513 nan 8.280 nan 0.000 0.560 300 P HA -0.074 nan 4.420 nan 0.000 0.274 300 P C 0.255 177.386 177.300 -0.281 0.000 1.231 300 P CA -0.226 62.694 63.100 -0.301 0.000 0.790 300 P CB 0.812 32.402 31.700 -0.183 0.000 0.951 301 W N 0.937 122.204 121.300 -0.054 0.000 2.363 301 W HA -0.147 4.513 4.660 -0.000 0.000 0.296 301 W C 2.359 178.893 176.519 0.026 0.000 1.212 301 W CA 1.430 58.769 57.345 -0.009 0.000 1.260 301 W CB -1.152 28.355 29.460 0.078 0.000 1.131 301 W HN 0.292 nan 8.180 nan 0.000 0.530 302 T N 0.132 114.831 114.554 0.242 0.000 2.746 302 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 302 T C 1.131 175.900 174.700 0.115 0.000 1.039 302 T CA 1.082 63.297 62.100 0.190 0.000 1.142 302 T CB -0.229 68.705 68.868 0.110 0.000 0.866 302 T HN 0.077 nan 8.240 nan 0.000 0.444 303 K N 1.404 121.792 120.400 -0.019 0.000 2.994 303 K HA 0.337 4.656 4.320 -0.000 0.000 0.231 303 K C 0.439 176.972 176.600 -0.111 0.000 1.174 303 K CA -0.080 56.167 56.287 -0.066 0.000 1.221 303 K CB 0.508 32.937 32.500 -0.118 0.000 1.166 303 K HN 0.168 nan 8.250 nan 0.000 0.453 304 V N -0.077 119.764 119.914 -0.123 0.000 3.013 304 V HA 0.096 4.216 4.120 -0.000 0.000 0.238 304 V C 0.738 176.656 176.094 -0.295 0.000 1.161 304 V CA 0.666 62.817 62.300 -0.250 0.000 1.170 304 V CB -0.003 31.533 31.823 -0.479 0.000 0.917 304 V HN 0.141 nan 8.190 nan 0.000 0.478 305 F N 0.430 120.425 119.950 0.075 0.000 2.272 305 F HA 0.506 5.032 4.527 -0.000 0.000 0.316 305 F C 1.235 177.056 175.800 0.035 0.000 1.068 305 F CA -0.847 57.181 58.000 0.046 0.000 1.114 305 F CB 0.022 39.044 39.000 0.035 0.000 1.611 305 F HN -0.159 nan 8.300 nan 0.000 0.519 306 R N 0.330 120.985 120.500 0.258 0.000 2.531 306 R HA 0.251 4.590 4.340 -0.000 0.000 0.260 306 R C -1.737 174.634 176.300 0.118 0.000 1.144 306 R CA -1.344 54.840 56.100 0.139 0.000 1.171 306 R CB -0.429 29.934 30.300 0.105 0.000 1.199 306 R HN 0.264 nan 8.270 nan 0.000 0.594 307 P HA -0.018 nan 4.420 nan 0.000 0.217 307 P C 0.734 178.064 177.300 0.050 0.000 1.154 307 P CA 0.954 64.091 63.100 0.062 0.000 0.841 307 P CB 0.248 31.976 31.700 0.046 0.000 0.788 308 R N -0.387 120.138 120.500 0.041 0.000 2.319 308 R HA 0.145 4.485 4.340 -0.000 0.000 0.204 308 R C 0.139 176.447 176.300 0.014 0.000 0.954 308 R CA 0.364 56.479 56.100 0.026 0.000 1.066 308 R CB -1.206 29.108 30.300 0.023 0.000 0.991 308 R HN 0.229 nan 8.270 nan 0.000 0.486 309 T N 3.459 118.019 114.554 0.011 0.000 2.902 309 T HA 0.126 4.475 4.350 -0.000 0.000 0.301 309 T C -2.223 172.449 174.700 -0.046 0.000 1.012 309 T CA -0.796 61.280 62.100 -0.039 0.000 1.151 309 T CB 0.852 69.665 68.868 -0.091 0.000 0.946 309 T HN 0.042 nan 8.240 nan 0.000 0.542 310 P HA 0.209 nan 4.420 nan 0.000 0.271 310 P C -1.958 175.314 177.300 -0.046 0.000 1.216 310 P CA -1.553 61.540 63.100 -0.011 0.000 0.776 310 P CB 0.165 31.900 31.700 0.059 0.000 0.881 311 P HA -0.124 nan 4.420 nan 0.000 0.220 311 P C 0.830 178.102 177.300 -0.046 0.000 1.148 311 P CA 1.287 64.369 63.100 -0.029 0.000 0.803 311 P CB 0.185 31.885 31.700 0.000 0.000 0.782 312 E N -0.261 119.947 120.200 0.012 0.000 2.158 312 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 312 E C 2.143 178.587 176.600 -0.260 0.000 0.982 312 E CA 0.989 57.428 56.400 0.064 0.000 0.823 312 E CB -1.025 28.830 29.700 0.259 0.000 0.766 312 E HN 0.112 nan 8.360 nan 0.000 0.468 313 A N 0.892 123.447 122.820 -0.441 0.000 1.908 313 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 313 A C 2.185 179.326 177.584 -0.739 0.000 1.181 313 A CA 1.351 52.783 52.037 -1.008 0.000 0.627 313 A CB -0.643 17.913 19.000 -0.738 0.000 0.818 313 A HN 0.211 nan 8.150 nan 0.000 0.445 314 I N -0.643 119.618 120.570 -0.514 0.000 2.406 314 I HA -0.160 4.010 4.170 -0.000 0.000 0.249 314 I C 2.932 178.806 176.117 -0.406 0.000 1.122 314 I CA 0.806 61.850 61.300 -0.426 0.000 1.431 314 I CB -0.384 37.505 38.000 -0.185 0.000 1.087 314 I HN 0.332 nan 8.210 nan 0.000 0.424 315 A N 1.156 123.810 122.820 -0.276 0.000 1.877 315 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 315 A C 2.398 179.830 177.584 -0.254 0.000 1.186 315 A CA 1.411 53.340 52.037 -0.179 0.000 0.620 315 A CB -0.870 18.132 19.000 0.003 0.000 0.822 315 A HN 0.410 nan 8.150 nan 0.000 0.443 316 L N -0.628 120.318 121.223 -0.462 0.000 1.989 316 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 316 L C 2.747 179.339 176.870 -0.464 0.000 1.071 316 L CA 2.128 56.567 54.840 -0.668 0.000 0.749 316 L CB -0.530 40.904 42.059 -1.043 0.000 0.890 316 L HN 0.611 nan 8.230 nan 0.000 0.431 317 C N -0.125 118.856 119.300 -0.532 0.000 2.403 317 C HA -0.179 4.281 4.460 -0.000 0.000 0.279 317 C C 3.341 177.950 174.990 -0.634 0.000 1.269 317 C CA 1.441 60.149 59.018 -0.516 0.000 1.774 317 C CB -0.931 26.494 27.740 -0.526 0.000 1.993 317 C HN 0.802 nan 8.230 nan 0.000 0.496 318 S N 0.297 115.540 115.700 -0.761 0.000 2.423 318 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 318 S C 1.797 176.278 174.600 -0.198 0.000 1.014 318 S CA 0.815 58.625 58.200 -0.649 0.000 0.965 318 S CB -0.420 62.427 63.200 -0.588 0.000 0.785 318 S HN 0.639 nan 8.310 nan 0.000 0.495 319 R N 0.308 120.706 120.500 -0.169 0.000 2.240 319 R HA 0.348 4.688 4.340 -0.000 0.000 0.203 319 R C 1.416 177.713 176.300 -0.005 0.000 1.011 319 R CA 0.201 56.275 56.100 -0.043 0.000 1.007 319 R CB -1.005 29.281 30.300 -0.024 0.000 0.911 319 R HN 0.382 nan 8.270 nan 0.000 0.468 320 L N -0.117 121.071 121.223 -0.058 0.000 2.221 320 L HA 0.167 4.507 4.340 -0.000 0.000 0.202 320 L C 1.043 177.918 176.870 0.009 0.000 1.074 320 L CA 1.027 55.869 54.840 0.004 0.000 0.795 320 L CB -0.493 41.549 42.059 -0.027 0.000 0.960 320 L HN -0.028 nan 8.230 nan 0.000 0.458 321 L N 1.137 122.304 121.223 -0.094 0.000 2.449 321 L HA 0.250 4.590 4.340 -0.000 0.000 0.255 321 L C -0.117 176.901 176.870 0.245 0.000 1.167 321 L CA -0.083 54.671 54.840 -0.144 0.000 1.090 321 L CB -0.086 41.837 42.059 -0.226 0.000 1.385 321 L HN 0.099 nan 8.230 nan 0.000 0.411 322 E N 0.324 120.761 120.200 0.396 0.000 2.222 322 E HA 0.162 4.512 4.350 -0.000 0.000 0.267 322 E C -0.006 176.810 176.600 0.360 0.000 0.884 322 E CA -0.643 55.961 56.400 0.340 0.000 0.764 322 E CB 2.035 31.889 29.700 0.256 0.000 1.169 322 E HN 0.281 nan 8.360 nan 0.000 0.413 323 Y N 1.043 121.515 120.300 0.287 0.000 2.207 323 Y HA -0.143 4.407 4.550 -0.000 0.000 0.287 323 Y C 1.306 177.259 175.900 0.088 0.000 1.156 323 Y CA 1.051 59.239 58.100 0.147 0.000 1.182 323 Y CB 0.379 38.894 38.460 0.092 0.000 0.979 323 Y HN 0.212 nan 8.280 nan 0.000 0.521 324 T N 2.424 117.132 114.554 0.257 0.000 2.723 324 T HA 0.078 4.428 4.350 -0.000 0.000 0.297 324 T C -1.768 173.021 174.700 0.149 0.000 0.925 324 T CA -1.269 60.927 62.100 0.160 0.000 1.030 324 T CB 1.126 70.071 68.868 0.129 0.000 0.905 324 T HN 0.011 nan 8.240 nan 0.000 0.502 325 P HA -0.178 nan 4.420 nan 0.000 0.217 325 P C 1.848 179.216 177.300 0.112 0.000 1.151 325 P CA 1.250 64.422 63.100 0.120 0.000 0.849 325 P CB -0.066 31.690 31.700 0.093 0.000 0.787 326 T N -4.027 110.582 114.554 0.091 0.000 3.055 326 T HA 0.125 4.475 4.350 -0.000 0.000 0.265 326 T C 1.745 176.494 174.700 0.082 0.000 1.111 326 T CA 0.803 62.949 62.100 0.076 0.000 1.118 326 T CB -0.821 68.082 68.868 0.058 0.000 0.909 326 T HN 0.009 nan 8.240 nan 0.000 0.501 327 A N 1.245 124.124 122.820 0.099 0.000 2.169 327 A HA 0.273 4.592 4.320 -0.000 0.000 0.212 327 A C 1.389 179.038 177.584 0.108 0.000 1.153 327 A CA -0.242 51.855 52.037 0.100 0.000 0.756 327 A CB -0.314 18.755 19.000 0.115 0.000 0.813 327 A HN 0.517 nan 8.150 nan 0.000 0.471 328 R N -0.376 120.200 120.500 0.127 0.000 2.539 328 R HA 0.387 4.727 4.340 -0.000 0.000 0.275 328 R C -0.602 175.762 176.300 0.106 0.000 1.077 328 R CA -0.843 55.338 56.100 0.135 0.000 1.097 328 R CB 0.403 30.816 30.300 0.187 0.000 1.018 328 R HN 0.167 nan 8.270 nan 0.000 0.483 329 L N 1.135 122.412 121.223 0.089 0.000 2.479 329 L HA 0.053 4.393 4.340 -0.000 0.000 0.270 329 L C 0.988 177.912 176.870 0.089 0.000 1.236 329 L CA 0.599 55.477 54.840 0.063 0.000 0.823 329 L CB 0.283 42.349 42.059 0.012 0.000 1.098 329 L HN 0.772 nan 8.230 nan 0.000 0.500 330 T N -1.383 113.213 114.554 0.070 0.000 2.922 330 T HA 0.361 4.710 4.350 -0.000 0.000 0.285 330 T C -1.924 172.830 174.700 0.090 0.000 1.005 330 T CA -1.695 60.468 62.100 0.105 0.000 1.061 330 T CB 1.172 70.092 68.868 0.085 0.000 1.007 330 T HN 0.401 nan 8.240 nan 0.000 0.502 331 P HA -0.112 nan 4.420 nan 0.000 0.216 331 P C 1.590 178.914 177.300 0.040 0.000 1.157 331 P CA 0.496 63.724 63.100 0.213 0.000 0.880 331 P CB -0.017 31.844 31.700 0.269 0.000 0.791 332 L N -0.220 121.033 121.223 0.050 0.000 2.093 332 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 332 L C 2.152 179.003 176.870 -0.031 0.000 1.085 332 L CA 1.835 56.676 54.840 0.003 0.000 0.755 332 L CB -1.344 40.721 42.059 0.010 0.000 0.904 332 L HN -0.030 nan 8.230 nan 0.000 0.435 333 E N -1.046 119.141 120.200 -0.021 0.000 2.110 333 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 333 E C 2.171 178.749 176.600 -0.036 0.000 0.988 333 E CA 1.025 57.415 56.400 -0.017 0.000 0.804 333 E CB -0.186 29.514 29.700 0.001 0.000 0.745 333 E HN 0.582 nan 8.360 nan 0.000 0.458 334 A N 0.557 123.273 122.820 -0.172 0.000 1.930 334 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 334 A C 2.366 179.839 177.584 -0.185 0.000 1.175 334 A CA 0.995 52.791 52.037 -0.401 0.000 0.627 334 A CB -0.752 17.463 19.000 -1.308 0.000 0.815 334 A HN 0.363 nan 8.150 nan 0.000 0.443 335 C N -0.861 118.328 119.300 -0.184 0.000 2.411 335 C HA 0.040 4.500 4.460 -0.000 0.000 0.279 335 C C 2.954 178.080 174.990 0.226 0.000 1.288 335 C CA 0.867 59.835 59.018 -0.082 0.000 1.764 335 C CB -1.272 26.365 27.740 -0.171 0.000 1.974 335 C HN 0.673 nan 8.230 nan 0.000 0.498 336 A N -1.293 121.626 122.820 0.166 0.000 2.278 336 A HA 0.053 4.372 4.320 -0.000 0.000 0.212 336 A C 0.853 178.567 177.584 0.217 0.000 1.213 336 A CA 0.127 52.269 52.037 0.176 0.000 0.840 336 A CB -0.767 18.269 19.000 0.060 0.000 0.866 336 A HN 0.775 nan 8.150 nan 0.000 0.489 337 H N 0.799 120.009 119.070 0.234 0.000 2.852 337 H HA 0.060 4.616 4.556 -0.000 0.000 0.362 337 H C 1.605 177.025 175.328 0.153 0.000 1.122 337 H CA 1.053 57.194 56.048 0.155 0.000 1.419 337 H CB 1.052 30.881 29.762 0.112 0.000 1.401 337 H HN 0.377 nan 8.280 nan 0.000 0.609 338 S N 3.479 119.107 115.700 -0.120 0.000 2.474 338 S HA -0.170 4.300 4.470 -0.000 0.000 0.235 338 S C 1.912 176.593 174.600 0.135 0.000 0.997 338 S CA 0.534 58.736 58.200 0.003 0.000 0.949 338 S CB -0.421 62.713 63.200 -0.110 0.000 0.766 338 S HN 0.621 nan 8.310 nan 0.000 0.517 339 F N 1.810 121.834 119.950 0.124 0.000 2.365 339 F HA 0.199 4.726 4.527 -0.000 0.000 0.300 339 F C 0.827 176.436 175.800 -0.319 0.000 1.090 339 F CA 0.374 58.248 58.000 -0.210 0.000 1.408 339 F CB -0.233 38.449 39.000 -0.529 0.000 1.060 339 F HN 0.190 nan 8.300 nan 0.000 0.534 340 F N -0.099 119.893 119.950 0.071 0.000 2.641 340 F HA 0.140 4.666 4.527 -0.000 0.000 0.302 340 F C 1.679 177.454 175.800 -0.043 0.000 1.098 340 F CA -0.379 57.603 58.000 -0.030 0.000 1.318 340 F CB -0.709 38.414 39.000 0.205 0.000 1.035 340 F HN -0.131 nan 8.300 nan 0.000 0.551 341 D N 0.691 121.137 120.400 0.076 0.000 2.149 341 D HA -0.228 4.412 4.640 -0.000 0.000 0.198 341 D C 2.141 178.447 176.300 0.009 0.000 0.990 341 D CA 1.151 55.179 54.000 0.048 0.000 0.839 341 D CB -0.174 40.633 40.800 0.011 0.000 0.948 341 D HN 0.431 nan 8.370 nan 0.000 0.460 342 E N 0.451 120.621 120.200 -0.051 0.000 2.160 342 E HA -0.161 4.188 4.350 -0.000 0.000 0.195 342 E C 2.105 178.684 176.600 -0.035 0.000 0.991 342 E CA 0.592 56.952 56.400 -0.067 0.000 0.810 342 E CB -0.068 29.551 29.700 -0.134 0.000 0.742 342 E HN 0.271 nan 8.360 nan 0.000 0.466 343 L N -0.152 121.058 121.223 -0.021 0.000 2.201 343 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 343 L C 2.368 179.326 176.870 0.147 0.000 1.105 343 L CA 0.795 55.623 54.840 -0.020 0.000 0.775 343 L CB -0.203 41.763 42.059 -0.156 0.000 0.913 343 L HN 0.024 nan 8.230 nan 0.000 0.440 344 R N -0.246 120.351 120.500 0.162 0.000 2.334 344 R HA 0.026 4.366 4.340 -0.000 0.000 0.220 344 R C 0.003 176.390 176.300 0.145 0.000 0.917 344 R CA -0.210 55.996 56.100 0.178 0.000 1.073 344 R CB -0.099 30.225 30.300 0.041 0.000 1.056 344 R HN 0.198 nan 8.270 nan 0.000 0.506 345 D N 0.487 120.948 120.400 0.102 0.000 2.382 345 D HA 0.029 4.668 4.640 -0.000 0.000 0.245 345 D C -1.539 174.782 176.300 0.035 0.000 1.120 345 D CA -1.784 52.245 54.000 0.050 0.000 0.890 345 D CB 1.395 42.193 40.800 -0.003 0.000 1.201 345 D HN -0.152 nan 8.370 nan 0.000 0.433 346 P HA 0.002 nan 4.420 nan 0.000 0.219 346 P C -0.168 177.021 177.300 -0.186 0.000 1.154 346 P CA 0.548 63.420 63.100 -0.380 0.000 0.826 346 P CB 0.260 31.585 31.700 -0.625 0.000 0.795 347 N N 0.374 119.001 118.700 -0.121 0.000 3.091 347 N HA 0.140 4.880 4.740 -0.000 0.000 0.301 347 N C -0.713 174.760 175.510 -0.063 0.000 1.325 347 N CA 0.100 53.100 53.050 -0.083 0.000 1.143 347 N CB 0.355 38.800 38.487 -0.070 0.000 1.450 347 N HN 0.023 nan 8.380 nan 0.000 0.542 348 V N 0.626 120.506 119.914 -0.057 0.000 2.540 348 V HA 0.456 4.576 4.120 -0.000 0.000 0.302 348 V C -0.948 175.111 176.094 -0.058 0.000 1.035 348 V CA -0.462 61.806 62.300 -0.055 0.000 0.873 348 V CB 2.011 33.807 31.823 -0.045 0.000 0.992 348 V HN 0.064 nan 8.190 nan 0.000 0.428 349 K N 5.045 125.403 120.400 -0.069 0.000 2.466 349 K HA 0.614 4.934 4.320 -0.000 0.000 0.260 349 K C -0.947 175.595 176.600 -0.097 0.000 1.011 349 K CA -0.695 55.551 56.287 -0.070 0.000 0.871 349 K CB 2.171 34.641 32.500 -0.052 0.000 1.404 349 K HN 0.603 nan 8.250 nan 0.000 0.450 350 L N 1.508 122.675 121.223 -0.093 0.000 2.466 350 L HA 0.197 4.537 4.340 -0.000 0.000 0.257 350 L C -1.205 175.612 176.870 -0.087 0.000 1.189 350 L CA -1.629 53.135 54.840 -0.127 0.000 0.813 350 L CB -0.027 41.985 42.059 -0.078 0.000 1.118 350 L HN 0.346 nan 8.230 nan 0.000 0.471 351 P HA -0.140 nan 4.420 nan 0.000 0.219 351 P C 0.449 177.764 177.300 0.025 0.000 1.146 351 P CA 1.087 64.182 63.100 -0.008 0.000 0.808 351 P CB -0.084 31.659 31.700 0.072 0.000 0.779 352 N N -1.104 117.619 118.700 0.038 0.000 2.362 352 N HA 0.083 4.823 4.740 -0.000 0.000 0.211 352 N C 1.255 176.772 175.510 0.011 0.000 1.170 352 N CA 0.563 53.633 53.050 0.034 0.000 0.828 352 N CB -0.929 37.590 38.487 0.052 0.000 1.034 352 N HN 0.196 nan 8.380 nan 0.000 0.475 353 G N 0.252 109.049 108.800 -0.004 0.000 2.396 353 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.242 353 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.242 353 G C 0.388 175.277 174.900 -0.017 0.000 1.069 353 G CA 0.250 45.342 45.100 -0.012 0.000 0.633 353 G HN 0.512 nan 8.290 nan 0.000 0.517 354 R N 1.190 121.683 120.500 -0.012 0.000 2.863 354 R HA 0.348 4.688 4.340 -0.000 0.000 0.273 354 R C -0.178 176.106 176.300 -0.026 0.000 1.057 354 R CA 0.035 56.127 56.100 -0.014 0.000 1.191 354 R CB 0.113 30.410 30.300 -0.005 0.000 1.104 354 R HN 0.305 nan 8.270 nan 0.000 0.519 355 D N 0.810 121.196 120.400 -0.024 0.000 2.357 355 D HA 0.037 4.677 4.640 -0.000 0.000 0.242 355 D C 0.239 176.514 176.300 -0.041 0.000 1.153 355 D CA 0.135 54.117 54.000 -0.031 0.000 0.918 355 D CB 0.736 41.523 40.800 -0.022 0.000 1.181 355 D HN 0.470 nan 8.370 nan 0.000 0.435 356 T N -1.511 113.009 114.554 -0.056 0.000 2.899 356 T HA 0.430 4.780 4.350 -0.000 0.000 0.295 356 T C -2.110 172.536 174.700 -0.089 0.000 1.033 356 T CA -1.333 60.718 62.100 -0.081 0.000 1.084 356 T CB 0.775 69.575 68.868 -0.115 0.000 0.979 356 T HN 0.120 nan 8.240 nan 0.000 0.532 357 P HA 0.294 nan 4.420 nan 0.000 0.271 357 P C -0.467 176.721 177.300 -0.186 0.000 1.244 357 P CA -0.580 62.452 63.100 -0.114 0.000 0.793 357 P CB 0.042 31.685 31.700 -0.096 0.000 0.984 358 A N 1.567 124.277 122.820 -0.184 0.000 2.484 358 A HA 0.176 4.496 4.320 -0.000 0.000 0.268 358 A C 1.038 178.391 177.584 -0.384 0.000 1.114 358 A CA -0.094 51.794 52.037 -0.247 0.000 0.780 358 A CB -0.985 17.917 19.000 -0.163 0.000 1.061 358 A HN 0.543 nan 8.150 nan 0.000 0.505 359 L N 1.800 122.579 121.223 -0.740 0.000 2.693 359 L HA 0.248 4.588 4.340 -0.000 0.000 0.235 359 L C 0.109 176.568 176.870 -0.686 0.000 1.127 359 L CA 0.408 54.755 54.840 -0.822 0.000 0.914 359 L CB 0.018 41.321 42.059 -1.260 0.000 1.193 359 L HN 0.835 nan 8.230 nan 0.000 0.502 360 F N -0.885 119.036 119.950 -0.048 0.000 2.772 360 F HA 0.188 4.714 4.527 -0.000 0.000 0.316 360 F C 0.861 176.679 175.800 0.030 0.000 1.114 360 F CA -0.795 57.255 58.000 0.083 0.000 1.191 360 F CB 0.274 39.343 39.000 0.114 0.000 1.065 360 F HN 0.085 nan 8.300 nan 0.000 0.534 361 N N 1.303 119.961 118.700 -0.069 0.000 3.331 361 N HA 0.054 4.794 4.740 -0.000 0.000 0.303 361 N C -0.814 174.657 175.510 -0.065 0.000 1.326 361 N CA -0.146 52.891 53.050 -0.023 0.000 1.207 361 N CB -0.746 37.705 38.487 -0.060 0.000 1.477 361 N HN 0.072 nan 8.380 nan 0.000 0.541 362 F N 1.067 121.089 119.950 0.121 0.000 2.456 362 F HA 0.143 4.670 4.527 -0.000 0.000 0.358 362 F C 1.861 177.725 175.800 0.105 0.000 1.095 362 F CA -0.467 57.606 58.000 0.122 0.000 1.216 362 F CB 0.634 39.707 39.000 0.123 0.000 1.125 362 F HN 0.088 nan 8.300 nan 0.000 0.549 363 T N -1.080 113.642 114.554 0.279 0.000 2.732 363 T HA 0.105 4.455 4.350 -0.000 0.000 0.287 363 T C 1.189 176.011 174.700 0.204 0.000 0.993 363 T CA -0.481 61.746 62.100 0.212 0.000 0.966 363 T CB 0.795 69.787 68.868 0.207 0.000 1.047 363 T HN 0.588 nan 8.240 nan 0.000 0.527 364 T N 0.078 114.716 114.554 0.141 0.000 2.851 364 T HA -0.078 4.271 4.350 -0.000 0.000 0.262 364 T C 2.060 176.815 174.700 0.093 0.000 1.043 364 T CA 1.259 63.418 62.100 0.099 0.000 1.140 364 T CB -0.469 68.438 68.868 0.064 0.000 0.872 364 T HN 0.711 nan 8.240 nan 0.000 0.446 365 Q N 1.643 121.505 119.800 0.102 0.000 2.133 365 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 365 Q C 1.998 178.065 176.000 0.113 0.000 0.991 365 Q CA 2.030 57.878 55.803 0.076 0.000 0.867 365 Q CB -0.287 28.516 28.738 0.108 0.000 0.911 365 Q HN 0.659 nan 8.270 nan 0.000 0.417 366 E N -1.063 119.266 120.200 0.215 0.000 2.152 366 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 366 E C 1.308 178.025 176.600 0.195 0.000 0.983 366 E CA 0.696 57.257 56.400 0.268 0.000 0.818 366 E CB 0.037 29.976 29.700 0.399 0.000 0.758 366 E HN 0.445 nan 8.360 nan 0.000 0.467 367 L N 0.647 121.955 121.223 0.141 0.000 2.592 367 L HA 0.049 4.389 4.340 -0.000 0.000 0.227 367 L C 2.198 179.079 176.870 0.019 0.000 1.127 367 L CA 0.279 55.142 54.840 0.039 0.000 0.884 367 L CB 0.172 42.229 42.059 -0.003 0.000 1.065 367 L HN 0.147 nan 8.230 nan 0.000 0.457 368 S N -0.770 114.947 115.700 0.029 0.000 2.399 368 S HA -0.211 4.258 4.470 -0.000 0.000 0.231 368 S C 2.179 176.775 174.600 -0.007 0.000 1.022 368 S CA 1.402 59.603 58.200 0.002 0.000 0.983 368 S CB -0.489 62.700 63.200 -0.019 0.000 0.803 368 S HN 0.532 nan 8.310 nan 0.000 0.480 369 S N 1.145 116.845 115.700 0.001 0.000 2.453 369 S HA 0.042 4.511 4.470 -0.000 0.000 0.231 369 S C 0.710 175.310 174.600 -0.001 0.000 1.005 369 S CA 0.653 58.854 58.200 0.002 0.000 0.949 369 S CB -0.715 62.498 63.200 0.021 0.000 0.774 369 S HN 0.776 nan 8.310 nan 0.000 0.510 370 N N 0.458 119.153 118.700 -0.008 0.000 2.884 370 N HA 0.277 5.017 4.740 -0.000 0.000 0.211 370 N C -2.827 172.664 175.510 -0.033 0.000 1.442 370 N CA -1.076 51.963 53.050 -0.018 0.000 0.757 370 N CB 1.026 39.503 38.487 -0.017 0.000 1.461 370 N HN -0.059 nan 8.380 nan 0.000 0.557 371 P HA -0.067 nan 4.420 nan 0.000 0.216 371 P C -1.544 175.730 177.300 -0.043 0.000 1.153 371 P CA 1.176 64.256 63.100 -0.032 0.000 0.858 371 P CB -0.497 31.192 31.700 -0.017 0.000 0.789 372 P HA -0.171 nan 4.420 nan 0.000 0.218 372 P C 1.367 178.636 177.300 -0.051 0.000 1.147 372 P CA 1.201 64.279 63.100 -0.037 0.000 0.827 372 P CB -0.612 31.072 31.700 -0.028 0.000 0.778 373 L N -1.845 119.338 121.223 -0.066 0.000 2.362 373 L HA -0.104 4.236 4.340 -0.000 0.000 0.219 373 L C 2.352 179.147 176.870 -0.125 0.000 1.134 373 L CA 0.729 55.516 54.840 -0.088 0.000 0.807 373 L CB -0.878 41.123 42.059 -0.097 0.000 0.927 373 L HN -0.027 nan 8.230 nan 0.000 0.447 374 A N 0.154 122.898 122.820 -0.128 0.000 1.927 374 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 374 A C 2.337 179.862 177.584 -0.098 0.000 1.185 374 A CA 2.597 54.554 52.037 -0.133 0.000 0.639 374 A CB -1.009 17.944 19.000 -0.078 0.000 0.820 374 A HN 0.413 nan 8.150 nan 0.000 0.451 375 T N 0.356 114.866 114.554 -0.073 0.000 2.620 375 T HA -0.242 4.107 4.350 -0.000 0.000 0.267 375 T C 1.756 176.414 174.700 -0.071 0.000 1.044 375 T CA 2.006 64.069 62.100 -0.062 0.000 1.161 375 T CB -0.508 68.331 68.868 -0.049 0.000 0.862 375 T HN 0.536 nan 8.240 nan 0.000 0.438 376 I N 0.135 120.665 120.570 -0.067 0.000 2.429 376 I HA 0.014 4.183 4.170 -0.000 0.000 0.247 376 I C 2.342 178.432 176.117 -0.043 0.000 1.099 376 I CA 0.686 61.957 61.300 -0.049 0.000 1.422 376 I CB -0.431 37.556 38.000 -0.022 0.000 1.112 376 I HN 0.148 nan 8.210 nan 0.000 0.430 377 L N 1.310 122.493 121.223 -0.066 0.000 2.042 377 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 377 L C 1.055 177.979 176.870 0.089 0.000 1.076 377 L CA 1.465 56.294 54.840 -0.017 0.000 0.749 377 L CB -0.445 41.351 42.059 -0.438 0.000 0.893 377 L HN 0.199 nan 8.230 nan 0.000 0.432 378 I N 1.787 122.335 120.570 -0.036 0.000 2.307 378 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 378 I C -2.168 173.798 176.117 -0.251 0.000 1.054 378 I CA -1.870 59.374 61.300 -0.092 0.000 1.218 378 I CB 1.145 39.157 38.000 0.020 0.000 1.398 378 I HN -0.134 nan 8.210 nan 0.000 0.475 379 P HA 0.270 nan 4.420 nan 0.000 0.279 379 P C -2.246 174.821 177.300 -0.389 0.000 1.252 379 P CA -1.668 61.186 63.100 -0.410 0.000 0.811 379 P CB 0.548 31.948 31.700 -0.500 0.000 1.035 380 P HA -0.266 nan 4.420 nan 0.000 0.222 380 P C 1.577 178.810 177.300 -0.111 0.000 1.159 380 P CA 2.046 65.076 63.100 -0.117 0.000 0.920 380 P CB -0.778 30.897 31.700 -0.042 0.000 0.793 381 H N -1.571 117.451 119.070 -0.080 0.000 2.521 381 H HA 0.180 4.736 4.556 -0.000 0.000 0.286 381 H C 1.206 176.516 175.328 -0.030 0.000 1.034 381 H CA 1.173 57.192 56.048 -0.048 0.000 1.278 381 H CB -0.459 29.278 29.762 -0.041 0.000 1.386 381 H HN 0.076 nan 8.280 nan 0.000 0.567 382 A N 1.322 123.885 122.820 -0.428 0.000 2.307 382 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 382 A C 1.904 179.452 177.584 -0.060 0.000 1.228 382 A CA -0.448 51.478 52.037 -0.184 0.000 0.857 382 A CB -0.185 18.646 19.000 -0.282 0.000 0.897 382 A HN 0.359 nan 8.150 nan 0.000 0.495 383 R N -0.466 119.996 120.500 -0.063 0.000 2.362 383 R HA 0.297 4.636 4.340 -0.000 0.000 0.227 383 R C -0.378 175.927 176.300 0.007 0.000 0.905 383 R CA -0.207 55.882 56.100 -0.019 0.000 1.067 383 R CB 0.113 30.393 30.300 -0.033 0.000 1.078 383 R HN 0.423 nan 8.270 nan 0.000 0.516 384 I N 4.282 124.864 120.570 0.020 0.000 2.907 384 I HA -0.173 3.997 4.170 -0.000 0.000 0.285 384 I C 1.211 177.344 176.117 0.027 0.000 1.189 384 I CA 0.422 61.739 61.300 0.029 0.000 1.376 384 I CB -0.086 37.940 38.000 0.044 0.000 1.420 384 I HN 0.254 nan 8.210 nan 0.000 0.544 385 Q N 0.000 119.812 119.800 0.020 0.000 2.315 385 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 385 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 385 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481