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 1kqd_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTAEEAEKIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGTYVFN ERKMLDASHV VVFCAKTAMD DAWLERVVDQ DATA SEQUENCE EEADGRFNTP EAKAANHKGR TYFADMHRVD LKDDDQWMAK QVYLNVGNFL DATA SEQUENCE LGVGAMGLDA VPIEGFDAAI LDEEFGLKEK GFTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPLS TIVTEC 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 3 I N 3.683 124.243 120.570 -0.016 0.000 2.423 3 I HA -0.154 4.017 4.170 0.002 0.000 0.254 3 I C 1.554 177.662 176.117 -0.015 0.000 1.151 3 I CA 1.183 62.473 61.300 -0.018 0.000 1.421 3 I CB -0.007 37.983 38.000 -0.017 0.000 1.079 3 I HN 0.595 nan 8.210 nan 0.000 0.431 4 I N -0.559 120.005 120.570 -0.011 0.000 2.315 4 I HA -0.193 3.978 4.170 0.002 0.000 0.248 4 I C 2.504 178.614 176.117 -0.011 0.000 1.117 4 I CA 1.085 62.380 61.300 -0.009 0.000 1.404 4 I CB -1.618 36.378 38.000 -0.006 0.000 1.071 4 I HN 0.152 nan 8.210 nan 0.000 0.419 5 S N 0.728 116.421 115.700 -0.012 0.000 2.382 5 S HA -0.093 4.378 4.470 0.002 0.000 0.228 5 S C 2.272 176.864 174.600 -0.015 0.000 1.027 5 S CA 0.918 59.111 58.200 -0.013 0.000 0.991 5 S CB -0.193 63.000 63.200 -0.012 0.000 0.823 5 S HN 0.237 nan 8.310 nan 0.000 0.469 6 V N 1.894 121.798 119.914 -0.017 0.000 2.343 6 V HA -0.196 3.925 4.120 0.002 0.000 0.247 6 V C 2.610 178.692 176.094 -0.021 0.000 1.051 6 V CA 1.716 64.003 62.300 -0.021 0.000 1.036 6 V CB -1.134 30.671 31.823 -0.029 0.000 0.654 6 V HN 0.540 nan 8.190 nan 0.000 0.451 7 A N -0.402 122.406 122.820 -0.018 0.000 1.972 7 A HA -0.104 4.217 4.320 0.002 0.000 0.219 7 A C 2.108 179.685 177.584 -0.011 0.000 1.169 7 A CA 1.566 53.594 52.037 -0.015 0.000 0.635 7 A CB -0.457 18.536 19.000 -0.011 0.000 0.810 7 A HN 0.538 nan 8.150 nan 0.000 0.446 8 L N -1.770 119.446 121.223 -0.011 0.000 2.492 8 L HA 0.049 4.390 4.340 0.002 0.000 0.223 8 L C 2.236 179.098 176.870 -0.015 0.000 1.132 8 L CA 1.057 55.890 54.840 -0.011 0.000 0.850 8 L CB -0.028 42.024 42.059 -0.012 0.000 0.966 8 L HN 0.259 nan 8.230 nan 0.000 0.454 9 K N 0.883 121.276 120.400 -0.012 0.000 2.367 9 K HA 0.076 4.397 4.320 0.002 0.000 0.198 9 K C 0.775 177.386 176.600 0.020 0.000 1.132 9 K CA -0.128 56.152 56.287 -0.012 0.000 0.941 9 K CB 0.334 32.826 32.500 -0.014 0.000 1.052 9 K HN 0.129 nan 8.250 nan 0.000 0.507 10 R N 1.675 122.184 120.500 0.015 0.000 2.698 10 R HA 0.059 4.400 4.340 0.002 0.000 0.266 10 R C -0.143 176.195 176.300 0.064 0.000 1.026 10 R CA 0.256 56.367 56.100 0.019 0.000 1.102 10 R CB -0.118 30.159 30.300 -0.039 0.000 0.978 10 R HN 0.304 nan 8.270 nan 0.000 0.436 11 H N -1.127 117.876 119.070 -0.112 0.000 3.017 11 H HA 0.276 4.833 4.556 0.002 0.000 0.346 11 H C -1.456 173.798 175.328 -0.125 0.000 1.286 11 H CA -1.130 54.844 56.048 -0.122 0.000 1.120 11 H CB 1.200 30.864 29.762 -0.163 0.000 1.860 11 H HN 0.574 nan 8.280 nan 0.000 0.542 12 S N 1.713 117.291 115.700 -0.204 0.000 2.414 12 S HA 0.139 4.611 4.470 0.002 0.000 0.290 12 S C -0.069 174.333 174.600 -0.330 0.000 1.160 12 S CA -0.217 57.850 58.200 -0.223 0.000 1.069 12 S CB -0.195 62.964 63.200 -0.068 0.000 1.012 12 S HN 0.532 nan 8.310 nan 0.000 0.510 13 T N 4.851 119.111 114.554 -0.491 0.000 2.902 13 T HA 0.073 4.424 4.350 0.002 0.000 0.301 13 T C 1.218 175.725 174.700 -0.321 0.000 1.012 13 T CA -0.230 61.553 62.100 -0.528 0.000 1.151 13 T CB 0.419 68.787 68.868 -0.834 0.000 0.946 13 T HN 0.384 nan 8.240 nan 0.000 0.542 14 K N 0.891 121.137 120.400 -0.257 0.000 2.354 14 K HA 0.409 4.730 4.320 0.002 0.000 0.194 14 K C 0.497 177.090 176.600 -0.012 0.000 1.045 14 K CA 0.140 56.377 56.287 -0.083 0.000 1.026 14 K CB 0.723 33.167 32.500 -0.092 0.000 0.866 14 K HN 0.682 nan 8.250 nan 0.000 0.530 15 A N 0.725 123.456 122.820 -0.149 0.000 2.488 15 A HA 0.663 4.984 4.320 0.002 0.000 0.295 15 A C -1.415 176.054 177.584 -0.191 0.000 1.045 15 A CA -0.706 51.310 52.037 -0.033 0.000 0.703 15 A CB 0.686 19.738 19.000 0.087 0.000 1.271 15 A HN 0.004 nan 8.150 nan 0.000 0.400 16 F N 0.957 120.960 119.950 0.088 0.000 2.470 16 F HA 0.430 4.958 4.527 0.002 0.000 0.329 16 F C 0.524 176.362 175.800 0.063 0.000 1.072 16 F CA -0.408 57.639 58.000 0.079 0.000 0.989 16 F CB 1.506 40.539 39.000 0.055 0.000 1.193 16 F HN 0.572 nan 8.300 nan 0.000 0.481 17 D N 1.746 122.293 120.400 0.244 0.000 2.336 17 D HA 0.216 4.857 4.640 0.002 0.000 0.249 17 D C 0.778 177.169 176.300 0.152 0.000 1.213 17 D CA 0.118 54.203 54.000 0.142 0.000 0.870 17 D CB 1.512 42.361 40.800 0.082 0.000 1.076 17 D HN 0.670 nan 8.370 nan 0.000 0.483 18 A N 3.101 125.990 122.820 0.115 0.000 2.225 18 A HA -0.131 4.191 4.320 0.002 0.000 0.215 18 A C 1.951 179.572 177.584 0.061 0.000 1.164 18 A CA 1.492 53.579 52.037 0.083 0.000 0.710 18 A CB -0.196 18.841 19.000 0.063 0.000 0.780 18 A HN 0.566 nan 8.150 nan 0.000 0.473 19 S N -0.963 114.773 115.700 0.060 0.000 2.492 19 S HA 0.142 4.613 4.470 0.002 0.000 0.218 19 S C 0.660 175.293 174.600 0.054 0.000 1.016 19 S CA -0.150 58.076 58.200 0.043 0.000 0.916 19 S CB -0.052 63.164 63.200 0.026 0.000 0.791 19 S HN 0.461 nan 8.310 nan 0.000 0.513 20 K N 2.172 122.624 120.400 0.086 0.000 2.285 20 K HA 0.369 4.690 4.320 0.002 0.000 0.286 20 K C -0.523 176.187 176.600 0.185 0.000 1.072 20 K CA -0.354 56.009 56.287 0.127 0.000 0.913 20 K CB 0.696 33.284 32.500 0.147 0.000 1.067 20 K HN 0.091 nan 8.250 nan 0.000 0.479 21 K N 2.532 123.023 120.400 0.153 0.000 2.238 21 K HA 0.422 4.743 4.320 0.002 0.000 0.239 21 K C 0.245 176.938 176.600 0.155 0.000 0.987 21 K CA -0.833 55.543 56.287 0.149 0.000 0.857 21 K CB 1.325 33.890 32.500 0.109 0.000 1.154 21 K HN 0.403 nan 8.250 nan 0.000 0.439 22 L N 1.608 122.903 121.223 0.120 0.000 2.439 22 L HA 0.129 4.470 4.340 0.002 0.000 0.269 22 L C 1.231 178.115 176.870 0.024 0.000 1.179 22 L CA -0.234 54.610 54.840 0.006 0.000 0.828 22 L CB 0.458 42.380 42.059 -0.228 0.000 1.106 22 L HN 0.772 nan 8.230 nan 0.000 0.467 23 T N -0.934 113.624 114.554 0.007 0.000 2.788 23 T HA 0.265 4.616 4.350 0.002 0.000 0.287 23 T C 1.188 175.877 174.700 -0.019 0.000 1.007 23 T CA -0.149 61.955 62.100 0.008 0.000 1.005 23 T CB 1.327 70.197 68.868 0.004 0.000 1.012 23 T HN 0.654 nan 8.240 nan 0.000 0.530 24 A N -0.026 122.791 122.820 -0.005 0.000 1.940 24 A HA -0.097 4.224 4.320 0.002 0.000 0.219 24 A C 2.311 179.875 177.584 -0.033 0.000 1.176 24 A CA 1.956 53.987 52.037 -0.010 0.000 0.631 24 A CB -1.141 17.860 19.000 0.000 0.000 0.814 24 A HN 1.043 nan 8.150 nan 0.000 0.446 25 E N -0.170 120.011 120.200 -0.032 0.000 2.072 25 E HA -0.205 4.146 4.350 0.002 0.000 0.191 25 E C 1.884 178.446 176.600 -0.063 0.000 0.985 25 E CA 1.259 57.635 56.400 -0.040 0.000 0.801 25 E CB -0.140 29.541 29.700 -0.032 0.000 0.750 25 E HN 0.745 nan 8.360 nan 0.000 0.452 26 E N 0.142 120.296 120.200 -0.076 0.000 2.110 26 E HA -0.188 4.163 4.350 0.002 0.000 0.193 26 E C 2.032 178.533 176.600 -0.165 0.000 0.988 26 E CA 0.824 57.157 56.400 -0.111 0.000 0.804 26 E CB -0.122 29.513 29.700 -0.109 0.000 0.745 26 E HN 0.350 nan 8.360 nan 0.000 0.458 27 A N 1.610 124.312 122.820 -0.195 0.000 1.933 27 A HA -0.213 4.108 4.320 0.002 0.000 0.218 27 A C 1.979 179.480 177.584 -0.139 0.000 1.175 27 A CA 1.272 53.154 52.037 -0.259 0.000 0.628 27 A CB -0.235 18.649 19.000 -0.194 0.000 0.814 27 A HN 0.066 nan 8.150 nan 0.000 0.444 28 E N 0.260 120.407 120.200 -0.088 0.000 2.106 28 E HA -0.131 4.220 4.350 0.002 0.000 0.192 28 E C 1.924 178.488 176.600 -0.060 0.000 0.984 28 E CA 1.150 57.514 56.400 -0.059 0.000 0.806 28 E CB -0.311 29.366 29.700 -0.039 0.000 0.750 28 E HN 0.667 nan 8.360 nan 0.000 0.458 29 K N 0.801 121.157 120.400 -0.072 0.000 2.057 29 K HA -0.072 4.249 4.320 0.002 0.000 0.206 29 K C 2.402 178.964 176.600 -0.063 0.000 1.050 29 K CA 1.357 57.603 56.287 -0.069 0.000 0.935 29 K CB -0.369 32.082 32.500 -0.081 0.000 0.715 29 K HN 0.236 nan 8.250 nan 0.000 0.439 30 I N -1.120 119.406 120.570 -0.073 0.000 2.493 30 I HA -0.201 3.970 4.170 0.002 0.000 0.254 30 I C 1.682 177.808 176.117 0.015 0.000 1.160 30 I CA 1.341 62.652 61.300 0.018 0.000 1.445 30 I CB -0.176 37.854 38.000 0.051 0.000 1.086 30 I HN -0.046 nan 8.210 nan 0.000 0.433 31 K N 1.010 121.360 120.400 -0.082 0.000 2.155 31 K HA -0.034 4.287 4.320 0.002 0.000 0.203 31 K C 2.090 178.624 176.600 -0.111 0.000 1.052 31 K CA 1.748 57.940 56.287 -0.158 0.000 0.948 31 K CB -0.224 32.204 32.500 -0.121 0.000 0.728 31 K HN 0.353 nan 8.250 nan 0.000 0.448 32 T N 2.098 116.640 114.554 -0.021 0.000 2.788 32 T HA -0.086 4.265 4.350 0.002 0.000 0.268 32 T C 1.829 176.592 174.700 0.105 0.000 1.044 32 T CA 0.934 63.086 62.100 0.087 0.000 1.139 32 T CB -0.120 68.774 68.868 0.044 0.000 0.867 32 T HN 0.107 nan 8.240 nan 0.000 0.454 33 L N 0.327 121.566 121.223 0.028 0.000 2.046 33 L HA -0.059 4.282 4.340 0.002 0.000 0.208 33 L C 2.456 179.291 176.870 -0.058 0.000 1.077 33 L CA 1.150 56.018 54.840 0.047 0.000 0.747 33 L CB -0.566 41.558 42.059 0.108 0.000 0.896 33 L HN 0.269 nan 8.230 nan 0.000 0.432 34 L N -0.717 120.330 121.223 -0.294 0.000 2.017 34 L HA -0.266 4.075 4.340 0.002 0.000 0.208 34 L C 2.714 179.210 176.870 -0.625 0.000 1.073 34 L CA 1.481 55.806 54.840 -0.857 0.000 0.745 34 L CB -0.581 40.536 42.059 -1.571 0.000 0.894 34 L HN 0.380 nan 8.230 nan 0.000 0.432 35 Q N -0.337 119.278 119.800 -0.308 0.000 2.079 35 Q HA -0.215 4.126 4.340 0.002 0.000 0.200 35 Q C 1.748 177.661 176.000 -0.144 0.000 0.974 35 Q CA 1.726 57.448 55.803 -0.136 0.000 0.840 35 Q CB -0.071 28.583 28.738 -0.141 0.000 0.898 35 Q HN 0.507 nan 8.270 nan 0.000 0.430 36 Y N 0.528 120.841 120.300 0.022 0.000 2.471 36 Y HA 0.173 4.724 4.550 0.001 0.000 0.286 36 Y C 0.816 176.774 175.900 0.098 0.000 1.188 36 Y CA -0.047 58.096 58.100 0.071 0.000 1.286 36 Y CB 0.460 38.937 38.460 0.028 0.000 1.072 36 Y HN -0.000 nan 8.280 nan 0.000 0.517 37 S N 2.487 118.281 115.700 0.157 0.000 2.568 37 S HA 0.112 4.583 4.470 0.002 0.000 0.282 37 S C -2.016 172.784 174.600 0.333 0.000 1.338 37 S CA -1.368 56.933 58.200 0.168 0.000 1.045 37 S CB 0.389 63.587 63.200 -0.003 0.000 0.873 37 S HN 0.099 nan 8.310 nan 0.000 0.516 38 P HA 0.372 nan 4.420 nan 0.000 0.277 38 P C -1.185 176.293 177.300 0.296 0.000 1.271 38 P CA -0.471 62.771 63.100 0.237 0.000 0.795 38 P CB 0.948 32.739 31.700 0.153 0.000 1.101 39 S N -2.150 113.637 115.700 0.144 0.000 2.565 39 S HA 0.252 4.723 4.470 0.002 0.000 0.274 39 S C -0.597 173.975 174.600 -0.047 0.000 1.144 39 S CA -0.867 57.352 58.200 0.031 0.000 0.849 39 S CB 0.557 63.644 63.200 -0.190 0.000 1.103 39 S HN 0.430 nan 8.310 nan 0.000 0.455 40 S N 2.202 117.851 115.700 -0.084 0.000 2.596 40 S HA 0.326 4.797 4.470 0.002 0.000 0.298 40 S C 1.328 175.905 174.600 -0.038 0.000 1.255 40 S CA 1.263 59.447 58.200 -0.027 0.000 1.083 40 S CB -1.165 62.119 63.200 0.140 0.000 0.837 40 S HN 2.476 nan 8.310 nan 0.000 0.499 41 T N 2.131 116.655 114.554 -0.050 0.000 4.386 41 T HA -0.317 4.035 4.350 0.002 0.000 0.320 41 T C 0.326 175.025 174.700 -0.002 0.000 0.916 41 T CA 1.521 63.614 62.100 -0.012 0.000 2.028 41 T CB -2.744 66.160 68.868 0.060 0.000 1.935 41 T HN 1.292 nan 8.240 nan 0.000 0.894 42 N N -0.242 118.435 118.700 -0.039 0.000 2.708 42 N HA -0.252 4.490 4.740 0.002 0.000 0.249 42 N C 1.100 176.533 175.510 -0.128 0.000 1.097 42 N CA 1.972 54.983 53.050 -0.064 0.000 0.710 42 N CB -1.471 37.001 38.487 -0.025 0.000 1.032 42 N HN 1.262 nan 8.380 nan 0.000 0.551 43 S N -0.893 114.709 115.700 -0.163 0.000 2.442 43 S HA -0.192 4.279 4.470 0.002 0.000 0.236 43 S C 0.728 175.198 174.600 -0.216 0.000 1.007 43 S CA 1.186 59.298 58.200 -0.147 0.000 0.965 43 S CB -0.291 62.784 63.200 -0.208 0.000 0.773 43 S HN 0.550 nan 8.310 nan 0.000 0.504 44 Q N 1.372 120.795 119.800 -0.629 0.000 2.406 44 Q HA -0.118 4.223 4.340 0.002 0.000 0.339 44 Q C -2.197 173.268 176.000 -0.892 0.000 1.337 44 Q CA 0.499 55.519 55.803 -1.305 0.000 0.985 44 Q CB -1.535 26.880 28.738 -0.538 0.000 1.216 44 Q HN 0.600 nan 8.270 nan 0.000 0.415 45 P HA -0.001 nan 4.420 nan 0.000 0.228 45 P C -0.955 176.197 177.300 -0.247 0.000 1.748 45 P CA 0.372 63.207 63.100 -0.442 0.000 0.909 45 P CB -0.710 30.753 31.700 -0.395 0.000 1.882 46 W N -0.572 120.646 121.300 -0.138 0.000 3.047 46 W HA 0.719 5.380 4.660 0.002 0.000 0.341 46 W C -1.582 174.538 176.519 -0.665 0.000 1.225 46 W CA -1.389 55.731 57.345 -0.376 0.000 1.150 46 W CB 0.219 29.393 29.460 -0.476 0.000 1.470 46 W HN -0.012 nan 8.180 nan 0.000 0.578 47 H N -0.374 118.139 119.070 -0.928 0.000 2.996 47 H HA 0.674 5.231 4.556 0.002 0.000 0.368 47 H C -2.003 172.538 175.328 -1.311 0.000 1.185 47 H CA -1.304 54.044 56.048 -1.167 0.000 1.160 47 H CB 1.599 30.358 29.762 -1.672 0.000 1.820 47 H HN 0.314 nan 8.280 nan 0.000 0.547 48 F N 3.498 122.882 119.950 -0.942 0.000 2.556 48 F HA 0.473 5.000 4.527 0.001 0.000 0.314 48 F C -0.536 174.865 175.800 -0.664 0.000 1.106 48 F CA -0.759 56.774 58.000 -0.779 0.000 0.911 48 F CB 1.481 39.975 39.000 -0.842 0.000 1.190 48 F HN 0.273 nan 8.300 nan 0.000 0.448 49 I N 3.611 123.959 120.570 -0.369 0.000 2.339 49 I HA 0.426 4.598 4.170 0.002 0.000 0.290 49 I C -0.911 175.015 176.117 -0.318 0.000 0.994 49 I CA -0.880 60.207 61.300 -0.355 0.000 1.191 49 I CB 1.547 39.215 38.000 -0.554 0.000 1.343 49 I HN 0.249 nan 8.210 nan 0.000 0.458 50 V N 6.383 126.157 119.914 -0.232 0.000 2.293 50 V HA 0.471 4.592 4.120 0.002 0.000 0.275 50 V C 0.418 176.431 176.094 -0.135 0.000 1.021 50 V CA -0.577 61.615 62.300 -0.180 0.000 0.815 50 V CB 1.180 32.925 31.823 -0.130 0.000 1.025 50 V HN 0.807 nan 8.190 nan 0.000 0.448 51 A N 3.569 126.297 122.820 -0.154 0.000 2.276 51 A HA 0.642 4.963 4.320 0.002 0.000 0.300 51 A C 0.938 178.391 177.584 -0.218 0.000 1.235 51 A CA 0.193 52.150 52.037 -0.133 0.000 0.867 51 A CB 0.766 19.710 19.000 -0.093 0.000 1.137 51 A HN 0.989 nan 8.150 nan 0.000 0.527 52 S N 0.972 116.513 115.700 -0.265 0.000 2.589 52 S HA 0.106 4.577 4.470 0.002 0.000 0.235 52 S C 0.891 175.333 174.600 -0.262 0.000 1.051 52 S CA 0.588 58.511 58.200 -0.462 0.000 0.978 52 S CB -0.523 62.246 63.200 -0.718 0.000 0.929 52 S HN 1.054 nan 8.310 nan 0.000 0.523 53 T N 0.296 114.759 114.554 -0.151 0.000 2.874 53 T HA 0.448 4.799 4.350 0.002 0.000 0.281 53 T C 0.782 175.438 174.700 -0.073 0.000 0.994 53 T CA -0.518 61.527 62.100 -0.093 0.000 1.015 53 T CB 0.935 69.769 68.868 -0.056 0.000 1.028 53 T HN -0.084 nan 8.240 nan 0.000 0.523 54 E N 1.003 121.172 120.200 -0.052 0.000 2.110 54 E HA -0.108 4.243 4.350 0.002 0.000 0.193 54 E C 1.974 178.558 176.600 -0.028 0.000 0.988 54 E CA 1.297 57.674 56.400 -0.038 0.000 0.804 54 E CB -0.236 29.448 29.700 -0.026 0.000 0.745 54 E HN 0.780 nan 8.360 nan 0.000 0.458 55 E N 0.090 120.276 120.200 -0.024 0.000 2.072 55 E HA -0.089 4.262 4.350 0.002 0.000 0.191 55 E C 2.096 178.691 176.600 -0.007 0.000 0.985 55 E CA 1.209 57.598 56.400 -0.018 0.000 0.801 55 E CB -0.647 29.042 29.700 -0.020 0.000 0.750 55 E HN 0.346 nan 8.360 nan 0.000 0.452 56 G N 1.020 109.819 108.800 -0.001 0.000 2.404 56 G HA2 -0.278 3.683 3.960 0.002 0.000 0.215 56 G HA3 -0.278 3.683 3.960 0.002 0.000 0.215 56 G C 1.359 176.290 174.900 0.051 0.000 1.174 56 G CA 0.707 45.833 45.100 0.043 0.000 0.780 56 G HN 0.164 nan 8.290 nan 0.000 0.537 57 K N 0.607 121.001 120.400 -0.011 0.000 2.147 57 K HA 0.072 4.393 4.320 0.002 0.000 0.205 57 K C 2.878 179.479 176.600 0.001 0.000 1.049 57 K CA 0.863 57.134 56.287 -0.026 0.000 0.936 57 K CB -0.156 32.305 32.500 -0.065 0.000 0.722 57 K HN 0.274 nan 8.250 nan 0.000 0.446 58 A N 1.679 124.501 122.820 0.003 0.000 1.930 58 A HA -0.154 4.167 4.320 0.002 0.000 0.217 58 A C 2.035 179.631 177.584 0.020 0.000 1.175 58 A CA 1.138 53.179 52.037 0.006 0.000 0.627 58 A CB -0.299 18.698 19.000 -0.004 0.000 0.815 58 A HN 0.201 nan 8.150 nan 0.000 0.443 59 R N -0.697 119.821 120.500 0.029 0.000 2.075 59 R HA -0.067 4.274 4.340 0.002 0.000 0.232 59 R C 1.996 178.384 176.300 0.146 0.000 1.126 59 R CA 1.449 57.555 56.100 0.010 0.000 0.963 59 R CB -0.538 29.699 30.300 -0.105 0.000 0.858 59 R HN 0.386 nan 8.270 nan 0.000 0.435 60 V N 1.082 121.132 119.914 0.226 0.000 2.427 60 V HA -0.183 3.938 4.120 0.002 0.000 0.248 60 V C 2.341 178.479 176.094 0.073 0.000 1.051 60 V CA 1.829 64.238 62.300 0.182 0.000 1.048 60 V CB -0.623 31.211 31.823 0.019 0.000 0.666 60 V HN 0.389 nan 8.190 nan 0.000 0.456 61 A N -0.465 122.379 122.820 0.041 0.000 2.178 61 A HA -0.200 4.121 4.320 0.002 0.000 0.218 61 A C 2.197 179.814 177.584 0.055 0.000 1.157 61 A CA 1.420 53.474 52.037 0.028 0.000 0.689 61 A CB -0.469 18.540 19.000 0.015 0.000 0.787 61 A HN 0.562 nan 8.150 nan 0.000 0.465 62 K N 0.433 120.873 120.400 0.067 0.000 2.209 62 K HA -0.124 4.197 4.320 0.002 0.000 0.204 62 K C 2.107 178.772 176.600 0.108 0.000 1.048 62 K CA 1.469 57.799 56.287 0.071 0.000 0.940 62 K CB -0.153 32.380 32.500 0.054 0.000 0.729 62 K HN 0.687 nan 8.250 nan 0.000 0.451 63 S N 0.301 116.084 115.700 0.140 0.000 2.522 63 S HA 0.040 4.511 4.470 0.002 0.000 0.227 63 S C 1.345 176.079 174.600 0.224 0.000 0.986 63 S CA 0.356 58.682 58.200 0.210 0.000 0.929 63 S CB 0.160 63.542 63.200 0.303 0.000 0.769 63 S HN 0.191 nan 8.310 nan 0.000 0.529 64 A N 1.276 124.187 122.820 0.152 0.000 3.197 64 A HA 0.769 5.090 4.320 0.002 0.000 0.263 64 A C 0.617 178.296 177.584 0.159 0.000 1.524 64 A CA -0.171 51.954 52.037 0.146 0.000 1.176 64 A CB -1.047 17.980 19.000 0.045 0.000 1.096 64 A HN 0.703 nan 8.150 nan 0.000 0.655 65 A N -0.615 122.324 122.820 0.200 0.000 2.282 65 A HA 0.779 5.100 4.320 0.002 0.000 0.319 65 A C 1.341 178.981 177.584 0.093 0.000 1.121 65 A CA 0.249 52.364 52.037 0.131 0.000 0.836 65 A CB 0.044 19.109 19.000 0.109 0.000 1.146 65 A HN 2.120 nan 8.150 nan 0.000 0.494 66 G N 0.565 109.394 108.800 0.047 0.000 2.665 66 G HA2 -0.382 3.579 3.960 0.002 0.000 0.326 66 G HA3 -0.382 3.579 3.960 0.002 0.000 0.326 66 G C 1.160 176.050 174.900 -0.016 0.000 1.231 66 G CA 1.463 46.563 45.100 -0.001 0.000 0.992 66 G HN 1.424 nan 8.290 nan 0.000 0.549 67 T N 0.375 114.839 114.554 -0.150 0.000 2.849 67 T HA -0.110 4.242 4.350 0.002 0.000 0.270 67 T C 1.866 176.590 174.700 0.039 0.000 1.066 67 T CA 2.339 64.341 62.100 -0.162 0.000 1.130 67 T CB -0.243 68.380 68.868 -0.408 0.000 0.864 67 T HN 0.463 nan 8.240 nan 0.000 0.481 68 Y N 0.183 120.591 120.300 0.179 0.000 2.461 68 Y HA 0.376 4.927 4.550 0.002 0.000 0.277 68 Y C 2.006 177.846 175.900 -0.101 0.000 1.182 68 Y CA -1.376 56.742 58.100 0.030 0.000 1.276 68 Y CB -0.876 37.572 38.460 -0.020 0.000 1.087 68 Y HN 0.029 nan 8.280 nan 0.000 0.519 69 V N 1.075 121.096 119.914 0.178 0.000 2.688 69 V HA -0.302 3.819 4.120 0.002 0.000 0.256 69 V C 2.053 178.220 176.094 0.121 0.000 1.084 69 V CA 1.897 64.272 62.300 0.124 0.000 1.103 69 V CB -0.770 31.130 31.823 0.128 0.000 0.688 69 V HN 0.535 nan 8.190 nan 0.000 0.480 70 F N 0.090 120.122 119.950 0.138 0.000 2.641 70 F HA 0.071 4.599 4.527 0.002 0.000 0.298 70 F C 1.625 177.512 175.800 0.145 0.000 1.146 70 F CA 1.121 59.199 58.000 0.129 0.000 1.464 70 F CB -0.689 38.386 39.000 0.125 0.000 1.101 70 F HN 0.199 nan 8.300 nan 0.000 0.585 71 N N 0.701 119.120 118.700 -0.468 0.000 2.205 71 N HA -0.036 4.706 4.740 0.002 0.000 0.201 71 N C 1.653 177.109 175.510 -0.090 0.000 1.128 71 N CA 0.500 53.363 53.050 -0.312 0.000 0.867 71 N CB -0.064 38.139 38.487 -0.474 0.000 0.996 71 N HN 0.609 nan 8.380 nan 0.000 0.503 72 E N 1.430 121.609 120.200 -0.036 0.000 2.058 72 E HA -0.159 4.192 4.350 0.002 0.000 0.194 72 E C 1.520 178.140 176.600 0.033 0.000 0.997 72 E CA 1.044 57.450 56.400 0.010 0.000 0.801 72 E CB 0.235 29.957 29.700 0.036 0.000 0.746 72 E HN 0.007 nan 8.360 nan 0.000 0.450 73 R N 0.765 121.304 120.500 0.066 0.000 2.091 73 R HA -0.139 4.202 4.340 0.002 0.000 0.238 73 R C 2.262 178.632 176.300 0.116 0.000 1.136 73 R CA 1.590 57.745 56.100 0.092 0.000 0.959 73 R CB -0.473 29.899 30.300 0.119 0.000 0.856 73 R HN 0.261 nan 8.270 nan 0.000 0.437 74 K N -0.017 120.470 120.400 0.145 0.000 2.097 74 K HA -0.045 4.276 4.320 0.002 0.000 0.206 74 K C 2.205 178.813 176.600 0.013 0.000 1.049 74 K CA 1.489 57.911 56.287 0.226 0.000 0.933 74 K CB -0.129 32.532 32.500 0.270 0.000 0.717 74 K HN 0.136 nan 8.250 nan 0.000 0.442 75 M N 0.301 119.887 119.600 -0.024 0.000 2.319 75 M HA -0.085 4.396 4.480 0.002 0.000 0.265 75 M C 1.870 178.120 176.300 -0.084 0.000 1.068 75 M CA 1.326 56.573 55.300 -0.088 0.000 1.118 75 M CB -0.098 32.460 32.600 -0.071 0.000 1.395 75 M HN 0.117 nan 8.290 nan 0.000 0.435 76 L N -0.637 120.565 121.223 -0.035 0.000 2.202 76 L HA -0.076 4.265 4.340 0.002 0.000 0.205 76 L C 1.606 178.460 176.870 -0.028 0.000 1.083 76 L CA 0.524 55.349 54.840 -0.026 0.000 0.790 76 L CB -0.392 41.671 42.059 0.006 0.000 0.942 76 L HN 0.208 nan 8.230 nan 0.000 0.452 77 D N 0.714 121.115 120.400 0.001 0.000 2.249 77 D HA 0.069 4.710 4.640 0.002 0.000 0.205 77 D C 1.127 177.406 176.300 -0.036 0.000 0.962 77 D CA 0.413 54.434 54.000 0.035 0.000 0.860 77 D CB 0.069 40.956 40.800 0.145 0.000 0.955 77 D HN 0.183 nan 8.370 nan 0.000 0.505 78 A N 0.648 123.310 122.820 -0.264 0.000 2.429 78 A HA 0.140 4.461 4.320 0.002 0.000 0.242 78 A C 1.678 179.118 177.584 -0.241 0.000 1.088 78 A CA 0.355 52.063 52.037 -0.549 0.000 0.784 78 A CB 0.592 18.988 19.000 -1.006 0.000 1.038 78 A HN 0.078 nan 8.150 nan 0.000 0.501 79 S N -0.211 115.398 115.700 -0.153 0.000 2.345 79 S HA -0.019 4.452 4.470 0.002 0.000 0.219 79 S C 0.502 175.065 174.600 -0.063 0.000 1.031 79 S CA 1.247 59.446 58.200 -0.002 0.000 0.984 79 S CB -0.363 62.932 63.200 0.158 0.000 0.874 79 S HN 0.787 nan 8.310 nan 0.000 0.451 80 H N -0.676 118.295 119.070 -0.164 0.000 2.589 80 H HA 0.612 5.169 4.556 0.002 0.000 0.351 80 H C -1.280 173.943 175.328 -0.175 0.000 1.074 80 H CA -0.529 55.435 56.048 -0.140 0.000 1.203 80 H CB 1.857 31.558 29.762 -0.102 0.000 1.558 80 H HN 0.033 nan 8.280 nan 0.000 0.522 81 V N 4.288 124.140 119.914 -0.104 0.000 2.378 81 V HA 0.278 4.400 4.120 0.002 0.000 0.288 81 V C -0.393 175.604 176.094 -0.162 0.000 1.016 81 V CA -0.770 61.444 62.300 -0.144 0.000 0.840 81 V CB 1.513 33.233 31.823 -0.173 0.000 0.994 81 V HN 0.506 nan 8.190 nan 0.000 0.431 82 V N 5.859 125.678 119.914 -0.158 0.000 2.394 82 V HA 0.400 4.521 4.120 0.002 0.000 0.282 82 V C 0.013 175.960 176.094 -0.245 0.000 1.031 82 V CA -0.562 61.570 62.300 -0.280 0.000 0.881 82 V CB 1.780 33.324 31.823 -0.465 0.000 0.982 82 V HN 0.596 nan 8.190 nan 0.000 0.451 83 V N 5.780 125.497 119.914 -0.329 0.000 2.333 83 V HA 0.401 4.522 4.120 0.002 0.000 0.274 83 V C -0.351 175.595 176.094 -0.246 0.000 1.028 83 V CA -0.420 61.711 62.300 -0.282 0.000 0.851 83 V CB 0.868 32.455 31.823 -0.393 0.000 1.000 83 V HN 0.627 nan 8.190 nan 0.000 0.456 84 F N 3.806 123.617 119.950 -0.232 0.000 2.445 84 F HA 0.435 4.963 4.527 0.002 0.000 0.359 84 F C 0.662 176.359 175.800 -0.173 0.000 1.101 84 F CA -0.204 57.701 58.000 -0.158 0.000 1.177 84 F CB 0.622 39.517 39.000 -0.176 0.000 1.110 84 F HN 0.394 nan 8.300 nan 0.000 0.522 85 C N 2.627 121.835 119.300 -0.154 0.000 2.561 85 C HA 0.914 5.375 4.460 0.002 0.000 0.319 85 C C 0.236 175.215 174.990 -0.019 0.000 1.198 85 C CA -1.016 57.954 59.018 -0.080 0.000 1.665 85 C CB 0.840 28.480 27.740 -0.166 0.000 2.258 85 C HN 0.943 nan 8.230 nan 0.000 0.493 86 A N 2.002 124.891 122.820 0.115 0.000 2.337 86 A HA 0.709 5.030 4.320 0.002 0.000 0.331 86 A C -0.499 177.199 177.584 0.190 0.000 1.137 86 A CA -0.595 51.525 52.037 0.138 0.000 0.807 86 A CB 0.587 19.654 19.000 0.112 0.000 1.250 86 A HN 0.882 nan 8.150 nan 0.000 0.468 87 K N 0.377 120.813 120.400 0.059 0.000 2.355 87 K HA 0.209 4.531 4.320 0.002 0.000 0.270 87 K C 1.149 177.664 176.600 -0.143 0.000 1.003 87 K CA 0.640 56.815 56.287 -0.186 0.000 0.957 87 K CB 0.623 32.888 32.500 -0.391 0.000 0.939 87 K HN 0.834 nan 8.250 nan 0.000 0.482 88 T N -1.285 113.148 114.554 -0.201 0.000 3.043 88 T HA 0.156 4.507 4.350 0.002 0.000 0.263 88 T C 0.485 175.133 174.700 -0.087 0.000 1.094 88 T CA 0.068 62.103 62.100 -0.108 0.000 1.127 88 T CB 0.223 69.024 68.868 -0.111 0.000 0.905 88 T HN 0.545 nan 8.240 nan 0.000 0.490 89 A N 0.704 123.446 122.820 -0.129 0.000 2.566 89 A HA 0.705 5.026 4.320 0.002 0.000 0.297 89 A C -1.043 176.494 177.584 -0.079 0.000 1.059 89 A CA -0.989 51.007 52.037 -0.068 0.000 0.691 89 A CB 1.301 20.266 19.000 -0.059 0.000 1.282 89 A HN 0.225 nan 8.150 nan 0.000 0.401 90 M N 3.625 123.232 119.600 0.012 0.000 2.135 90 M HA 0.316 4.797 4.480 0.002 0.000 0.345 90 M C -0.507 175.839 176.300 0.076 0.000 1.340 90 M CA -0.969 54.366 55.300 0.058 0.000 1.162 90 M CB -0.275 32.441 32.600 0.194 0.000 1.570 90 M HN 0.691 nan 8.290 nan 0.000 0.454 91 D N 2.593 123.032 120.400 0.066 0.000 2.229 91 D HA 0.182 4.823 4.640 0.002 0.000 0.249 91 D C -0.266 176.123 176.300 0.148 0.000 1.027 91 D CA -0.442 53.607 54.000 0.083 0.000 0.923 91 D CB 0.884 41.712 40.800 0.046 0.000 1.174 91 D HN 0.470 nan 8.370 nan 0.000 0.443 92 D N 0.922 121.394 120.400 0.121 0.000 2.178 92 D HA -0.140 4.501 4.640 0.002 0.000 0.201 92 D C 1.955 178.347 176.300 0.153 0.000 0.980 92 D CA 1.493 55.578 54.000 0.140 0.000 0.842 92 D CB -0.271 40.595 40.800 0.110 0.000 0.948 92 D HN 0.615 nan 8.370 nan 0.000 0.472 93 A N 1.123 124.026 122.820 0.139 0.000 1.892 93 A HA -0.207 4.114 4.320 0.002 0.000 0.218 93 A C 2.183 179.874 177.584 0.179 0.000 1.188 93 A CA 1.321 53.438 52.037 0.134 0.000 0.631 93 A CB -1.243 17.834 19.000 0.127 0.000 0.822 93 A HN 0.452 nan 8.150 nan 0.000 0.447 94 W N 0.474 121.785 121.300 0.018 0.000 2.381 94 W HA -0.139 4.522 4.660 0.002 0.000 0.301 94 W C 1.752 178.291 176.519 0.033 0.000 1.205 94 W CA 1.551 58.904 57.345 0.013 0.000 1.285 94 W CB -0.234 29.220 29.460 -0.011 0.000 1.133 94 W HN 0.317 nan 8.180 nan 0.000 0.521 95 L N 0.438 121.774 121.223 0.187 0.000 2.131 95 L HA -0.238 4.103 4.340 0.002 0.000 0.210 95 L C 2.355 179.273 176.870 0.081 0.000 1.092 95 L CA 1.450 56.369 54.840 0.132 0.000 0.759 95 L CB -0.840 41.349 42.059 0.217 0.000 0.903 95 L HN -0.088 nan 8.230 nan 0.000 0.435 96 E N 0.104 120.343 120.200 0.065 0.000 2.051 96 E HA -0.168 4.183 4.350 0.002 0.000 0.192 96 E C 2.365 178.909 176.600 -0.093 0.000 0.991 96 E CA 1.016 57.404 56.400 -0.018 0.000 0.799 96 E CB 0.016 29.709 29.700 -0.011 0.000 0.748 96 E HN 0.135 nan 8.360 nan 0.000 0.449 97 R N -0.018 120.388 120.500 -0.157 0.000 2.096 97 R HA -0.137 4.204 4.340 0.002 0.000 0.240 97 R C 2.316 178.449 176.300 -0.279 0.000 1.139 97 R CA 1.379 57.326 56.100 -0.256 0.000 0.952 97 R CB -0.893 29.141 30.300 -0.443 0.000 0.854 97 R HN 0.184 nan 8.270 nan 0.000 0.436 98 V N 0.303 120.016 119.914 -0.336 0.000 2.261 98 V HA -0.202 3.919 4.120 0.002 0.000 0.246 98 V C 2.415 178.470 176.094 -0.066 0.000 1.047 98 V CA 1.774 63.930 62.300 -0.241 0.000 1.015 98 V CB -0.604 31.091 31.823 -0.213 0.000 0.642 98 V HN 0.153 nan 8.190 nan 0.000 0.446 99 V N 0.065 119.987 119.914 0.013 0.000 2.515 99 V HA -0.209 3.912 4.120 0.002 0.000 0.250 99 V C 2.176 178.345 176.094 0.125 0.000 1.058 99 V CA 2.281 64.661 62.300 0.133 0.000 1.064 99 V CB -0.447 31.446 31.823 0.116 0.000 0.675 99 V HN 0.596 nan 8.190 nan 0.000 0.461 100 D N -0.690 119.714 120.400 0.008 0.000 2.144 100 D HA -0.162 4.479 4.640 0.002 0.000 0.200 100 D C 2.080 178.387 176.300 0.011 0.000 0.978 100 D CA 1.384 55.387 54.000 0.005 0.000 0.833 100 D CB -0.126 40.648 40.800 -0.043 0.000 0.961 100 D HN 0.500 nan 8.370 nan 0.000 0.470 101 Q N 1.217 120.998 119.800 -0.032 0.000 2.079 101 Q HA -0.115 4.226 4.340 0.002 0.000 0.200 101 Q C 1.741 177.720 176.000 -0.035 0.000 0.974 101 Q CA 1.380 57.155 55.803 -0.047 0.000 0.840 101 Q CB -0.085 28.595 28.738 -0.096 0.000 0.898 101 Q HN 0.297 nan 8.270 nan 0.000 0.430 102 E N 0.099 120.285 120.200 -0.024 0.000 2.110 102 E HA -0.230 4.121 4.350 0.002 0.000 0.193 102 E C 1.838 178.343 176.600 -0.159 0.000 0.988 102 E CA 1.170 57.499 56.400 -0.118 0.000 0.804 102 E CB -0.107 29.510 29.700 -0.139 0.000 0.745 102 E HN 0.558 nan 8.360 nan 0.000 0.458 103 E N 0.787 121.045 120.200 0.097 0.000 2.072 103 E HA -0.172 4.179 4.350 0.002 0.000 0.191 103 E C 2.074 178.706 176.600 0.054 0.000 0.985 103 E CA 0.896 57.413 56.400 0.195 0.000 0.801 103 E CB -0.041 29.835 29.700 0.294 0.000 0.750 103 E HN 0.187 nan 8.360 nan 0.000 0.452 104 A N 1.257 124.093 122.820 0.026 0.000 1.972 104 A HA -0.174 4.147 4.320 0.002 0.000 0.219 104 A C 1.691 179.268 177.584 -0.012 0.000 1.169 104 A CA 1.683 53.724 52.037 0.006 0.000 0.635 104 A CB -0.318 18.681 19.000 -0.002 0.000 0.810 104 A HN 0.256 nan 8.150 nan 0.000 0.446 105 D N -1.006 119.372 120.400 -0.038 0.000 2.363 105 D HA 0.205 4.846 4.640 0.002 0.000 0.226 105 D C 1.240 177.501 176.300 -0.065 0.000 1.020 105 D CA 1.085 55.057 54.000 -0.046 0.000 0.892 105 D CB -0.095 40.674 40.800 -0.052 0.000 0.900 105 D HN 0.613 nan 8.370 nan 0.000 0.531 106 G N 1.613 110.368 108.800 -0.074 0.000 2.182 106 G HA2 -0.342 3.619 3.960 0.002 0.000 0.248 106 G HA3 -0.342 3.619 3.960 0.002 0.000 0.248 106 G C 0.977 175.792 174.900 -0.142 0.000 1.042 106 G CA -0.100 44.957 45.100 -0.070 0.000 0.775 106 G HN 0.329 nan 8.290 nan 0.000 0.501 107 R N -1.353 118.953 120.500 -0.323 0.000 2.297 107 R HA 0.273 4.614 4.340 0.002 0.000 0.197 107 R C -0.013 175.963 176.300 -0.539 0.000 0.943 107 R CA 0.477 56.285 56.100 -0.488 0.000 1.038 107 R CB 0.184 30.069 30.300 -0.691 0.000 0.957 107 R HN 0.358 nan 8.270 nan 0.000 0.484 108 F N 0.969 120.926 119.950 0.011 0.000 2.495 108 F HA 0.204 4.731 4.527 0.001 0.000 0.327 108 F C 1.114 176.920 175.800 0.010 0.000 1.103 108 F CA -1.814 56.193 58.000 0.012 0.000 0.949 108 F CB 1.071 40.077 39.000 0.010 0.000 1.142 108 F HN -0.109 nan 8.300 nan 0.000 0.457 109 N N -0.068 118.752 118.700 0.199 0.000 2.392 109 N HA -0.003 4.738 4.740 0.002 0.000 0.177 109 N C 0.036 175.602 175.510 0.093 0.000 1.066 109 N CA 0.568 53.684 53.050 0.111 0.000 0.895 109 N CB 0.160 38.693 38.487 0.077 0.000 0.988 109 N HN 0.655 nan 8.380 nan 0.000 0.457 110 T N -4.390 110.226 114.554 0.104 0.000 2.843 110 T HA 0.427 4.778 4.350 0.002 0.000 0.302 110 T C -2.606 172.107 174.700 0.022 0.000 1.232 110 T CA -1.313 60.819 62.100 0.053 0.000 1.009 110 T CB 2.301 71.188 68.868 0.031 0.000 1.254 110 T HN -0.375 nan 8.240 nan 0.000 0.504 111 P HA 0.018 nan 4.420 nan 0.000 0.217 111 P C 1.098 178.344 177.300 -0.089 0.000 1.150 111 P CA 0.949 64.019 63.100 -0.049 0.000 0.832 111 P CB 0.092 31.774 31.700 -0.030 0.000 0.787 112 E N -0.164 120.004 120.200 -0.053 0.000 2.118 112 E HA -0.153 4.199 4.350 0.002 0.000 0.195 112 E C 2.101 178.650 176.600 -0.085 0.000 0.992 112 E CA 1.525 57.892 56.400 -0.054 0.000 0.804 112 E CB -1.215 28.471 29.700 -0.023 0.000 0.741 112 E HN 0.153 nan 8.360 nan 0.000 0.458 113 A N 1.016 123.790 122.820 -0.076 0.000 1.902 113 A HA -0.255 4.066 4.320 0.002 0.000 0.217 113 A C 2.102 179.460 177.584 -0.377 0.000 1.181 113 A CA 1.855 53.847 52.037 -0.074 0.000 0.623 113 A CB -0.444 18.614 19.000 0.096 0.000 0.818 113 A HN 0.170 nan 8.150 nan 0.000 0.443 114 K N -0.345 119.637 120.400 -0.695 0.000 2.025 114 K HA -0.066 4.255 4.320 0.002 0.000 0.207 114 K C 2.196 178.471 176.600 -0.542 0.000 1.049 114 K CA 1.202 56.727 56.287 -1.271 0.000 0.933 114 K CB -0.364 31.610 32.500 -0.877 0.000 0.714 114 K HN 0.336 nan 8.250 nan 0.000 0.438 115 A N 1.195 123.851 122.820 -0.274 0.000 1.908 115 A HA -0.164 4.157 4.320 0.002 0.000 0.218 115 A C 2.344 179.902 177.584 -0.045 0.000 1.181 115 A CA 2.089 54.069 52.037 -0.096 0.000 0.627 115 A CB -0.898 18.066 19.000 -0.059 0.000 0.818 115 A HN 0.517 nan 8.150 nan 0.000 0.445 116 A N 0.133 122.905 122.820 -0.079 0.000 1.902 116 A HA -0.229 4.092 4.320 0.002 0.000 0.217 116 A C 2.097 179.681 177.584 -0.000 0.000 1.181 116 A CA 1.825 53.844 52.037 -0.030 0.000 0.623 116 A CB -0.697 18.290 19.000 -0.021 0.000 0.818 116 A HN 0.659 nan 8.150 nan 0.000 0.443 117 N N -0.895 117.787 118.700 -0.031 0.000 2.142 117 N HA -0.236 4.505 4.740 0.002 0.000 0.186 117 N C 1.770 177.346 175.510 0.111 0.000 1.023 117 N CA 1.892 54.986 53.050 0.074 0.000 0.852 117 N CB -0.385 38.189 38.487 0.146 0.000 0.998 117 N HN 0.667 nan 8.380 nan 0.000 0.424 118 H N 1.253 120.299 119.070 -0.040 0.000 2.353 118 H HA -0.014 4.543 4.556 0.002 0.000 0.300 118 H C 2.248 177.606 175.328 0.049 0.000 1.090 118 H CA 2.012 58.063 56.048 0.005 0.000 1.327 118 H CB -0.153 29.584 29.762 -0.042 0.000 1.383 118 H HN 0.165 nan 8.280 nan 0.000 0.508 119 K N -0.442 119.934 120.400 -0.041 0.000 2.026 119 K HA -0.105 4.216 4.320 0.002 0.000 0.208 119 K C 2.408 179.015 176.600 0.012 0.000 1.048 119 K CA 1.375 57.623 56.287 -0.065 0.000 0.929 119 K CB -0.564 31.931 32.500 -0.008 0.000 0.713 119 K HN 0.413 nan 8.250 nan 0.000 0.439 120 G N 1.116 109.951 108.800 0.059 0.000 2.421 120 G HA2 -0.300 3.661 3.960 0.002 0.000 0.216 120 G HA3 -0.300 3.661 3.960 0.002 0.000 0.216 120 G C 1.576 176.639 174.900 0.272 0.000 1.171 120 G CA 0.916 46.100 45.100 0.139 0.000 0.775 120 G HN 0.351 nan 8.290 nan 0.000 0.543 121 R N -0.251 120.372 120.500 0.205 0.000 2.081 121 R HA -0.070 4.271 4.340 0.002 0.000 0.235 121 R C 2.592 179.021 176.300 0.215 0.000 1.131 121 R CA 1.864 58.110 56.100 0.243 0.000 0.960 121 R CB -0.528 29.881 30.300 0.183 0.000 0.856 121 R HN 0.315 nan 8.270 nan 0.000 0.436 122 T N 0.130 114.715 114.554 0.052 0.000 2.788 122 T HA -0.197 4.154 4.350 0.002 0.000 0.268 122 T C 1.278 176.019 174.700 0.069 0.000 1.044 122 T CA 1.515 63.614 62.100 -0.001 0.000 1.139 122 T CB -0.440 68.325 68.868 -0.172 0.000 0.867 122 T HN 0.387 nan 8.240 nan 0.000 0.454 123 Y N 0.889 121.176 120.300 -0.021 0.000 2.097 123 Y HA -0.173 4.380 4.550 0.004 0.000 0.282 123 Y C 1.939 177.775 175.900 -0.106 0.000 1.152 123 Y CA 1.213 59.264 58.100 -0.081 0.000 1.136 123 Y CB -0.615 37.777 38.460 -0.114 0.000 0.975 123 Y HN 0.155 nan 8.280 nan 0.000 0.498 124 F N -0.023 120.030 119.950 0.173 0.000 2.095 124 F HA -0.210 4.318 4.527 0.001 0.000 0.298 124 F C 2.603 178.287 175.800 -0.193 0.000 1.104 124 F CA 1.669 59.670 58.000 0.003 0.000 1.232 124 F CB -1.066 38.003 39.000 0.116 0.000 0.987 124 F HN 0.181 nan 8.300 nan 0.000 0.475 125 A N -0.259 122.654 122.820 0.155 0.000 1.908 125 A HA -0.207 4.114 4.320 0.002 0.000 0.218 125 A C 1.984 179.560 177.584 -0.014 0.000 1.181 125 A CA 2.112 54.214 52.037 0.108 0.000 0.627 125 A CB -0.843 18.291 19.000 0.223 0.000 0.818 125 A HN 0.314 nan 8.150 nan 0.000 0.445 126 D N -0.872 119.475 120.400 -0.089 0.000 2.219 126 D HA -0.123 4.518 4.640 0.002 0.000 0.205 126 D C 1.840 177.984 176.300 -0.260 0.000 0.970 126 D CA 1.211 55.120 54.000 -0.152 0.000 0.851 126 D CB -0.320 40.371 40.800 -0.181 0.000 0.943 126 D HN 0.560 nan 8.370 nan 0.000 0.488 127 M N 0.080 119.434 119.600 -0.410 0.000 2.149 127 M HA -0.200 4.281 4.480 0.002 0.000 0.261 127 M C 1.770 177.770 176.300 -0.499 0.000 1.064 127 M CA 1.566 56.546 55.300 -0.533 0.000 1.102 127 M CB 0.073 32.257 32.600 -0.693 0.000 1.369 127 M HN 0.057 nan 8.290 nan 0.000 0.408 128 H N -0.522 118.368 119.070 -0.301 0.000 2.399 128 H HA 0.079 4.636 4.556 0.002 0.000 0.300 128 H C 2.150 177.418 175.328 -0.100 0.000 1.048 128 H CA 1.084 56.993 56.048 -0.231 0.000 1.370 128 H CB -0.133 29.412 29.762 -0.361 0.000 1.428 128 H HN 0.449 nan 8.280 nan 0.000 0.534 129 R N 0.332 120.856 120.500 0.040 0.000 2.061 129 R HA -0.058 4.284 4.340 0.002 0.000 0.230 129 R C 2.413 178.705 176.300 -0.013 0.000 1.140 129 R CA 1.415 57.536 56.100 0.036 0.000 0.940 129 R CB -0.238 30.085 30.300 0.039 0.000 0.839 129 R HN 0.036 nan 8.270 nan 0.000 0.429 130 V N 1.153 121.032 119.914 -0.058 0.000 2.283 130 V HA -0.146 3.975 4.120 0.002 0.000 0.239 130 V C 1.434 177.477 176.094 -0.086 0.000 1.035 130 V CA 1.804 64.062 62.300 -0.071 0.000 1.018 130 V CB -0.505 31.263 31.823 -0.092 0.000 0.658 130 V HN 0.184 nan 8.190 nan 0.000 0.459 131 D N 0.804 121.124 120.400 -0.133 0.000 2.119 131 D HA -0.131 4.510 4.640 0.002 0.000 0.199 131 D C 2.018 178.255 176.300 -0.104 0.000 0.987 131 D CA 1.565 55.483 54.000 -0.138 0.000 0.858 131 D CB -0.487 40.190 40.800 -0.205 0.000 1.008 131 D HN 0.228 nan 8.370 nan 0.000 0.450 132 L N -0.309 120.841 121.223 -0.122 0.000 2.291 132 L HA 0.012 4.353 4.340 0.002 0.000 0.214 132 L C 0.381 177.243 176.870 -0.013 0.000 1.120 132 L CA 0.430 55.230 54.840 -0.067 0.000 0.799 132 L CB -0.479 41.534 42.059 -0.077 0.000 0.925 132 L HN 0.135 nan 8.230 nan 0.000 0.446 133 K N 1.280 121.676 120.400 -0.007 0.000 3.257 133 K HA -0.201 4.121 4.320 0.002 0.000 0.270 133 K C -0.216 176.416 176.600 0.053 0.000 0.984 133 K CA 0.784 57.083 56.287 0.020 0.000 0.739 133 K CB -1.316 31.187 32.500 0.005 0.000 1.351 133 K HN 0.568 nan 8.250 nan 0.000 0.463 134 D N -0.972 119.488 120.400 0.100 0.000 2.712 134 D HA -0.034 4.607 4.640 0.002 0.000 0.300 134 D C 0.703 177.118 176.300 0.190 0.000 1.521 134 D CA 0.035 54.115 54.000 0.133 0.000 0.790 134 D CB 0.100 40.987 40.800 0.145 0.000 1.155 134 D HN 0.237 nan 8.370 nan 0.000 0.456 135 D N 1.575 122.093 120.400 0.196 0.000 2.218 135 D HA -0.243 4.398 4.640 0.002 0.000 0.204 135 D C 1.192 177.616 176.300 0.207 0.000 0.976 135 D CA 1.142 55.308 54.000 0.275 0.000 0.853 135 D CB -0.177 40.778 40.800 0.259 0.000 0.939 135 D HN 0.357 nan 8.370 nan 0.000 0.481 136 D N 0.746 121.220 120.400 0.124 0.000 2.117 136 D HA -0.219 4.422 4.640 0.002 0.000 0.198 136 D C 1.887 178.238 176.300 0.086 0.000 0.982 136 D CA 1.071 55.117 54.000 0.077 0.000 0.828 136 D CB -0.584 40.247 40.800 0.051 0.000 0.967 136 D HN 0.173 nan 8.370 nan 0.000 0.464 137 Q N -0.806 119.059 119.800 0.109 0.000 2.123 137 Q HA -0.062 4.280 4.340 0.002 0.000 0.199 137 Q C 1.982 178.062 176.000 0.132 0.000 0.966 137 Q CA 0.658 56.522 55.803 0.102 0.000 0.845 137 Q CB -0.469 28.328 28.738 0.097 0.000 0.907 137 Q HN 0.488 nan 8.270 nan 0.000 0.439 138 W N 1.626 122.878 121.300 -0.080 0.000 2.355 138 W HA -0.132 4.529 4.660 0.002 0.000 0.309 138 W C 1.893 178.351 176.519 -0.102 0.000 1.206 138 W CA 1.499 58.731 57.345 -0.188 0.000 1.284 138 W CB -0.361 28.768 29.460 -0.552 0.000 1.145 138 W HN 0.040 nan 8.180 nan 0.000 0.502 139 M N 0.155 119.652 119.600 -0.172 0.000 2.175 139 M HA -0.106 4.375 4.480 0.002 0.000 0.264 139 M C 2.324 178.566 176.300 -0.096 0.000 1.063 139 M CA 1.790 56.907 55.300 -0.306 0.000 1.119 139 M CB -0.917 31.567 32.600 -0.194 0.000 1.377 139 M HN 0.100 nan 8.290 nan 0.000 0.415 140 A N 0.841 123.673 122.820 0.020 0.000 1.933 140 A HA -0.179 4.143 4.320 0.002 0.000 0.218 140 A C 2.099 179.797 177.584 0.189 0.000 1.175 140 A CA 1.691 53.808 52.037 0.134 0.000 0.628 140 A CB -0.506 18.575 19.000 0.135 0.000 0.814 140 A HN 0.438 nan 8.150 nan 0.000 0.444 141 K N -0.626 119.824 120.400 0.083 0.000 2.097 141 K HA -0.148 4.173 4.320 0.002 0.000 0.206 141 K C 2.199 178.874 176.600 0.126 0.000 1.049 141 K CA 1.359 57.702 56.287 0.092 0.000 0.933 141 K CB -0.137 32.400 32.500 0.060 0.000 0.717 141 K HN 0.415 nan 8.250 nan 0.000 0.442 142 Q N 0.426 120.241 119.800 0.026 0.000 2.124 142 Q HA -0.104 4.237 4.340 0.002 0.000 0.202 142 Q C 2.280 178.493 176.000 0.355 0.000 0.977 142 Q CA 1.090 56.953 55.803 0.100 0.000 0.850 142 Q CB -0.476 28.184 28.738 -0.129 0.000 0.901 142 Q HN 0.157 nan 8.270 nan 0.000 0.429 143 V N 0.054 120.175 119.914 0.344 0.000 2.358 143 V HA -0.242 3.879 4.120 0.002 0.000 0.246 143 V C 1.947 178.155 176.094 0.190 0.000 1.047 143 V CA 1.527 64.046 62.300 0.366 0.000 1.035 143 V CB -0.770 31.226 31.823 0.288 0.000 0.658 143 V HN 0.215 nan 8.190 nan 0.000 0.452 144 Y N -0.296 120.051 120.300 0.078 0.000 2.274 144 Y HA -0.191 4.360 4.550 0.002 0.000 0.290 144 Y C 2.265 178.166 175.900 0.003 0.000 1.145 144 Y CA 1.653 59.752 58.100 -0.002 0.000 1.203 144 Y CB -0.264 38.201 38.460 0.008 0.000 0.984 144 Y HN 0.157 nan 8.280 nan 0.000 0.533 145 L N -0.075 121.272 121.223 0.206 0.000 2.083 145 L HA -0.244 4.097 4.340 0.002 0.000 0.209 145 L C 2.393 179.327 176.870 0.106 0.000 1.083 145 L CA 1.494 56.425 54.840 0.152 0.000 0.752 145 L CB -0.413 41.751 42.059 0.173 0.000 0.899 145 L HN 0.233 nan 8.230 nan 0.000 0.433 146 N N -0.194 118.573 118.700 0.110 0.000 2.120 146 N HA -0.168 4.573 4.740 0.002 0.000 0.188 146 N C 1.751 177.260 175.510 -0.001 0.000 1.024 146 N CA 1.821 54.883 53.050 0.019 0.000 0.852 146 N CB -0.110 38.302 38.487 -0.125 0.000 1.003 146 N HN 0.254 nan 8.380 nan 0.000 0.424 147 V N 0.812 120.594 119.914 -0.219 0.000 2.287 147 V HA -0.177 3.944 4.120 0.002 0.000 0.248 147 V C 2.524 178.521 176.094 -0.161 0.000 1.053 147 V CA 2.022 64.001 62.300 -0.534 0.000 1.027 147 V CB -1.266 30.080 31.823 -0.795 0.000 0.646 147 V HN 0.440 nan 8.190 nan 0.000 0.447 148 G N -0.234 108.525 108.800 -0.069 0.000 2.418 148 G HA2 -0.364 3.597 3.960 0.002 0.000 0.217 148 G HA3 -0.364 3.597 3.960 0.002 0.000 0.217 148 G C 1.421 176.329 174.900 0.013 0.000 1.158 148 G CA 1.241 46.336 45.100 -0.008 0.000 0.771 148 G HN 0.601 nan 8.290 nan 0.000 0.545 149 N N -0.526 118.198 118.700 0.040 0.000 2.084 149 N HA -0.115 4.626 4.740 0.002 0.000 0.190 149 N C 1.867 177.412 175.510 0.059 0.000 1.030 149 N CA 1.183 54.262 53.050 0.049 0.000 0.849 149 N CB -0.330 38.196 38.487 0.065 0.000 1.012 149 N HN 0.227 nan 8.380 nan 0.000 0.423 150 F N 1.038 120.943 119.950 -0.075 0.000 2.102 150 F HA -0.048 4.480 4.527 0.002 0.000 0.298 150 F C 1.816 177.569 175.800 -0.078 0.000 1.105 150 F CA 1.298 59.257 58.000 -0.068 0.000 1.239 150 F CB -0.394 38.613 39.000 0.011 0.000 0.991 150 F HN 0.073 nan 8.300 nan 0.000 0.474 151 L N -0.598 120.599 121.223 -0.043 0.000 2.042 151 L HA -0.224 4.117 4.340 0.002 0.000 0.210 151 L C 2.397 179.167 176.870 -0.167 0.000 1.076 151 L CA 1.016 55.772 54.840 -0.138 0.000 0.749 151 L CB -0.847 41.173 42.059 -0.066 0.000 0.893 151 L HN 0.260 nan 8.230 nan 0.000 0.432 152 L N 0.065 121.221 121.223 -0.112 0.000 2.109 152 L HA -0.006 4.335 4.340 0.002 0.000 0.207 152 L C 2.330 179.119 176.870 -0.134 0.000 1.086 152 L CA 1.872 56.654 54.840 -0.097 0.000 0.760 152 L CB -0.969 41.058 42.059 -0.054 0.000 0.910 152 L HN 0.110 nan 8.230 nan 0.000 0.437 153 G N -0.585 108.112 108.800 -0.172 0.000 2.433 153 G HA2 -0.240 3.721 3.960 0.002 0.000 0.216 153 G HA3 -0.240 3.721 3.960 0.002 0.000 0.216 153 G C 1.586 176.325 174.900 -0.269 0.000 1.186 153 G CA 1.600 46.581 45.100 -0.199 0.000 0.779 153 G HN 0.449 nan 8.290 nan 0.000 0.543 154 V N -0.331 119.324 119.914 -0.432 0.000 2.490 154 V HA 0.064 4.185 4.120 0.002 0.000 0.250 154 V C 2.735 178.686 176.094 -0.239 0.000 1.061 154 V CA 2.011 64.068 62.300 -0.404 0.000 1.064 154 V CB -1.296 30.184 31.823 -0.573 0.000 0.670 154 V HN 0.304 nan 8.190 nan 0.000 0.461 155 G N 0.267 108.946 108.800 -0.201 0.000 2.418 155 G HA2 -0.144 3.817 3.960 0.002 0.000 0.217 155 G HA3 -0.144 3.817 3.960 0.002 0.000 0.217 155 G C 1.677 176.520 174.900 -0.094 0.000 1.158 155 G CA 1.100 46.124 45.100 -0.126 0.000 0.771 155 G HN 0.924 nan 8.290 nan 0.000 0.545 156 A N 0.065 122.824 122.820 -0.102 0.000 2.172 156 A HA 0.243 4.564 4.320 0.002 0.000 0.216 156 A C 2.253 179.792 177.584 -0.074 0.000 1.154 156 A CA 1.099 53.090 52.037 -0.076 0.000 0.701 156 A CB -0.260 18.695 19.000 -0.074 0.000 0.789 156 A HN 0.409 nan 8.150 nan 0.000 0.465 157 M N -1.592 117.949 119.600 -0.098 0.000 2.556 157 M HA 0.162 4.643 4.480 0.002 0.000 0.245 157 M C 1.379 177.648 176.300 -0.052 0.000 1.128 157 M CA 0.814 56.062 55.300 -0.086 0.000 1.069 157 M CB 0.317 32.842 32.600 -0.126 0.000 1.469 157 M HN 0.595 nan 8.290 nan 0.000 0.494 158 G N 1.323 110.098 108.800 -0.042 0.000 2.159 158 G HA2 -0.228 3.733 3.960 0.002 0.000 0.256 158 G HA3 -0.228 3.733 3.960 0.002 0.000 0.256 158 G C 0.000 174.911 174.900 0.018 0.000 0.977 158 G CA -0.194 44.910 45.100 0.006 0.000 0.652 158 G HN 0.382 nan 8.290 nan 0.000 0.531 159 L N 0.380 121.564 121.223 -0.065 0.000 2.399 159 L HA 0.579 4.920 4.340 0.002 0.000 0.265 159 L C -0.021 176.791 176.870 -0.097 0.000 1.089 159 L CA -1.011 53.748 54.840 -0.136 0.000 0.802 159 L CB 0.814 42.748 42.059 -0.208 0.000 1.180 159 L HN -0.007 nan 8.230 nan 0.000 0.454 160 D N 0.498 120.856 120.400 -0.069 0.000 2.228 160 D HA 0.742 5.383 4.640 0.002 0.000 0.247 160 D C -0.627 175.726 176.300 0.088 0.000 0.995 160 D CA -0.064 53.919 54.000 -0.028 0.000 0.903 160 D CB 2.301 43.107 40.800 0.011 0.000 1.205 160 D HN 0.612 nan 8.370 nan 0.000 0.459 161 A N 0.432 123.267 122.820 0.025 0.000 2.564 161 A HA 0.648 4.969 4.320 0.002 0.000 0.291 161 A C -1.777 175.853 177.584 0.076 0.000 1.102 161 A CA -0.658 51.475 52.037 0.161 0.000 0.660 161 A CB 1.783 20.803 19.000 0.032 0.000 1.283 161 A HN 0.354 nan 8.150 nan 0.000 0.430 162 V N 1.518 121.521 119.914 0.149 0.000 2.752 162 V HA 0.691 4.812 4.120 0.002 0.000 0.302 162 V C -2.932 173.192 176.094 0.050 0.000 1.133 162 V CA -1.694 60.646 62.300 0.066 0.000 0.919 162 V CB 2.675 34.559 31.823 0.102 0.000 1.026 162 V HN 0.796 nan 8.190 nan 0.000 0.429 163 P HA 0.479 nan 4.420 nan 0.000 0.280 163 P C -0.959 176.343 177.300 0.004 0.000 1.244 163 P CA -0.134 62.947 63.100 -0.031 0.000 0.784 163 P CB 1.275 32.938 31.700 -0.062 0.000 0.913 164 I N 2.558 123.122 120.570 -0.011 0.000 2.447 164 I HA 0.249 4.420 4.170 0.002 0.000 0.287 164 I C 1.091 177.303 176.117 0.157 0.000 1.023 164 I CA -0.280 61.047 61.300 0.045 0.000 1.083 164 I CB 2.436 40.428 38.000 -0.012 0.000 1.245 164 I HN 0.315 nan 8.210 nan 0.000 0.434 165 E N 3.519 123.820 120.200 0.168 0.000 2.447 165 E HA 0.115 4.466 4.350 0.002 0.000 0.204 165 E C 1.350 177.915 176.600 -0.058 0.000 0.977 165 E CA -0.164 56.334 56.400 0.162 0.000 0.950 165 E CB 0.685 30.456 29.700 0.117 0.000 0.975 165 E HN 0.804 nan 8.360 nan 0.000 0.496 166 G N 1.934 110.706 108.800 -0.048 0.000 3.102 166 G HA2 0.273 4.234 3.960 0.002 0.000 0.264 166 G HA3 0.273 4.234 3.960 0.002 0.000 0.264 166 G C -0.457 173.961 174.900 -0.804 0.000 0.788 166 G CA 0.042 44.901 45.100 -0.402 0.000 2.029 166 G HN 0.108 nan 8.290 nan 0.000 0.608 167 F N -1.309 117.949 119.950 -1.153 0.000 2.668 167 F HA 0.541 5.069 4.527 0.002 0.000 0.309 167 F C -1.246 174.281 175.800 -0.455 0.000 1.117 167 F CA -2.285 55.301 58.000 -0.691 0.000 0.951 167 F CB 1.462 40.292 39.000 -0.282 0.000 1.323 167 F HN -0.012 nan 8.300 nan 0.000 0.451 168 D N 1.921 122.308 120.400 -0.022 0.000 2.393 168 D HA 0.383 5.024 4.640 0.002 0.000 0.232 168 D C 0.948 177.269 176.300 0.034 0.000 1.192 168 D CA 0.362 54.383 54.000 0.035 0.000 0.882 168 D CB 1.780 42.707 40.800 0.211 0.000 1.038 168 D HN 0.841 nan 8.370 nan 0.000 0.499 169 A N 3.873 126.573 122.820 -0.200 0.000 1.969 169 A HA -0.049 4.272 4.320 0.002 0.000 0.218 169 A C 2.082 179.736 177.584 0.116 0.000 1.169 169 A CA 1.573 53.635 52.037 0.042 0.000 0.635 169 A CB -0.215 18.739 19.000 -0.077 0.000 0.810 169 A HN 0.618 nan 8.150 nan 0.000 0.445 170 A N 0.102 122.962 122.820 0.068 0.000 1.902 170 A HA -0.072 4.249 4.320 0.002 0.000 0.217 170 A C 2.102 179.746 177.584 0.100 0.000 1.181 170 A CA 1.495 53.578 52.037 0.076 0.000 0.623 170 A CB -0.539 18.493 19.000 0.055 0.000 0.818 170 A HN 0.492 nan 8.150 nan 0.000 0.443 171 I N -0.979 119.660 120.570 0.116 0.000 2.252 171 I HA -0.203 3.968 4.170 0.002 0.000 0.245 171 I C 2.416 178.627 176.117 0.156 0.000 1.102 171 I CA 1.022 62.394 61.300 0.120 0.000 1.385 171 I CB -0.244 37.833 38.000 0.128 0.000 1.064 171 I HN 0.352 nan 8.210 nan 0.000 0.414 172 L N 0.921 122.277 121.223 0.223 0.000 2.046 172 L HA -0.226 4.115 4.340 0.002 0.000 0.208 172 L C 1.905 178.947 176.870 0.286 0.000 1.077 172 L CA 2.011 57.022 54.840 0.285 0.000 0.747 172 L CB -0.857 41.395 42.059 0.321 0.000 0.896 172 L HN 0.160 nan 8.230 nan 0.000 0.432 173 D N -0.503 120.025 120.400 0.214 0.000 2.123 173 D HA -0.233 4.408 4.640 0.002 0.000 0.196 173 D C 2.101 178.492 176.300 0.152 0.000 0.992 173 D CA 1.472 55.578 54.000 0.178 0.000 0.833 173 D CB -0.012 40.865 40.800 0.129 0.000 0.954 173 D HN 0.545 nan 8.370 nan 0.000 0.455 174 E N 0.303 120.571 120.200 0.112 0.000 2.072 174 E HA -0.218 4.133 4.350 0.002 0.000 0.191 174 E C 1.784 178.404 176.600 0.034 0.000 0.985 174 E CA 0.935 57.374 56.400 0.065 0.000 0.801 174 E CB 0.120 29.848 29.700 0.046 0.000 0.750 174 E HN 0.006 nan 8.360 nan 0.000 0.452 175 E N -0.159 120.061 120.200 0.032 0.000 2.160 175 E HA -0.164 4.187 4.350 0.002 0.000 0.195 175 E C 0.809 177.216 176.600 -0.321 0.000 0.991 175 E CA 1.269 57.589 56.400 -0.134 0.000 0.810 175 E CB -0.196 29.427 29.700 -0.129 0.000 0.742 175 E HN 0.325 nan 8.360 nan 0.000 0.466 176 F N -0.905 119.054 119.950 0.016 0.000 2.654 176 F HA 0.363 4.891 4.527 0.002 0.000 0.303 176 F C 1.311 177.118 175.800 0.012 0.000 1.099 176 F CA 0.190 58.195 58.000 0.009 0.000 1.270 176 F CB 0.841 39.844 39.000 0.005 0.000 1.024 176 F HN 0.116 nan 8.300 nan 0.000 0.548 177 G N 1.317 110.189 108.800 0.119 0.000 2.379 177 G HA2 -0.312 3.649 3.960 0.002 0.000 0.297 177 G HA3 -0.312 3.649 3.960 0.002 0.000 0.297 177 G C 1.138 176.097 174.900 0.099 0.000 1.004 177 G CA 0.637 45.786 45.100 0.081 0.000 0.921 177 G HN 0.480 nan 8.290 nan 0.000 0.511 178 L N -1.140 120.164 121.223 0.135 0.000 2.093 178 L HA -0.075 4.266 4.340 0.002 0.000 0.208 178 L C 3.013 179.931 176.870 0.079 0.000 1.085 178 L CA 1.695 56.618 54.840 0.139 0.000 0.755 178 L CB -0.544 41.611 42.059 0.160 0.000 0.904 178 L HN 0.208 nan 8.230 nan 0.000 0.435 179 K N 0.492 120.924 120.400 0.053 0.000 2.015 179 K HA -0.267 4.054 4.320 0.002 0.000 0.216 179 K C 2.036 178.620 176.600 -0.026 0.000 1.052 179 K CA 1.797 58.090 56.287 0.009 0.000 0.937 179 K CB -0.353 32.157 32.500 0.016 0.000 0.719 179 K HN 0.275 nan 8.250 nan 0.000 0.446 180 E N 1.331 121.525 120.200 -0.010 0.000 2.153 180 E HA -0.187 4.164 4.350 0.002 0.000 0.194 180 E C 1.227 177.795 176.600 -0.052 0.000 0.988 180 E CA 1.371 57.755 56.400 -0.025 0.000 0.811 180 E CB 0.092 29.789 29.700 -0.006 0.000 0.746 180 E HN 0.297 nan 8.360 nan 0.000 0.466 181 K N -0.849 119.527 120.400 -0.039 0.000 2.459 181 K HA 0.093 4.414 4.320 0.002 0.000 0.193 181 K C 0.995 177.393 176.600 -0.337 0.000 1.030 181 K CA 0.525 56.770 56.287 -0.070 0.000 1.026 181 K CB 0.265 32.819 32.500 0.091 0.000 0.809 181 K HN 0.256 nan 8.250 nan 0.000 0.504 182 G N 1.298 109.897 108.800 -0.335 0.000 2.149 182 G HA2 -0.238 3.723 3.960 0.002 0.000 0.235 182 G HA3 -0.238 3.723 3.960 0.002 0.000 0.235 182 G C -0.321 174.097 174.900 -0.803 0.000 1.018 182 G CA -0.259 44.517 45.100 -0.541 0.000 0.728 182 G HN 0.159 nan 8.290 nan 0.000 0.508 183 F N -1.044 118.831 119.950 -0.125 0.000 2.620 183 F HA 0.875 5.403 4.527 0.002 0.000 0.320 183 F C 0.349 176.117 175.800 -0.054 0.000 1.069 183 F CA -0.545 57.384 58.000 -0.118 0.000 0.953 183 F CB 2.392 41.302 39.000 -0.150 0.000 1.322 183 F HN 0.094 nan 8.300 nan 0.000 0.479 184 T N 0.396 115.067 114.554 0.195 0.000 2.993 184 T HA 0.463 4.814 4.350 0.002 0.000 0.312 184 T C -1.184 173.600 174.700 0.140 0.000 1.115 184 T CA -0.741 61.440 62.100 0.135 0.000 1.027 184 T CB 0.808 69.733 68.868 0.095 0.000 1.116 184 T HN 0.764 nan 8.240 nan 0.000 0.464 185 S N 4.742 120.537 115.700 0.158 0.000 2.531 185 S HA 0.447 4.918 4.470 0.002 0.000 0.279 185 S C 0.975 175.761 174.600 0.310 0.000 1.305 185 S CA -0.673 57.647 58.200 0.199 0.000 1.058 185 S CB 0.614 63.962 63.200 0.248 0.000 0.899 185 S HN 0.671 nan 8.310 nan 0.000 0.493 186 L N 2.135 123.531 121.223 0.289 0.000 2.586 186 L HA 0.381 4.722 4.340 0.002 0.000 0.204 186 L C -0.435 176.643 176.870 0.345 0.000 1.053 186 L CA -0.005 55.013 54.840 0.296 0.000 0.856 186 L CB 0.258 42.433 42.059 0.193 0.000 1.192 186 L HN 0.498 nan 8.230 nan 0.000 0.484 187 V N 0.433 120.421 119.914 0.123 0.000 2.808 187 V HA 0.398 4.520 4.120 0.002 0.000 0.308 187 V C -0.665 175.318 176.094 -0.186 0.000 1.099 187 V CA -0.689 61.592 62.300 -0.032 0.000 0.920 187 V CB 2.810 34.409 31.823 -0.373 0.000 1.014 187 V HN -0.206 nan 8.190 nan 0.000 0.425 188 V N 4.442 124.149 119.914 -0.346 0.000 2.398 188 V HA 0.539 4.660 4.120 0.002 0.000 0.286 188 V C -0.383 175.616 176.094 -0.158 0.000 1.026 188 V CA -0.512 61.571 62.300 -0.361 0.000 0.868 188 V CB 1.891 33.349 31.823 -0.609 0.000 0.982 188 V HN 0.620 nan 8.190 nan 0.000 0.443 189 V N 7.224 127.105 119.914 -0.055 0.000 2.340 189 V HA 0.335 4.456 4.120 0.002 0.000 0.277 189 V C -2.564 173.537 176.094 0.012 0.000 1.017 189 V CA -1.757 60.559 62.300 0.026 0.000 0.820 189 V CB 1.551 33.478 31.823 0.174 0.000 1.028 189 V HN 0.718 nan 8.190 nan 0.000 0.436 190 P HA 0.330 nan 4.420 nan 0.000 0.275 190 P C -0.711 176.465 177.300 -0.206 0.000 1.227 190 P CA 0.050 63.009 63.100 -0.235 0.000 0.781 190 P CB 1.204 32.675 31.700 -0.382 0.000 0.906 191 V N 2.448 122.213 119.914 -0.249 0.000 2.735 191 V HA 0.910 5.031 4.120 0.002 0.000 0.310 191 V C 0.608 176.595 176.094 -0.179 0.000 1.061 191 V CA 0.068 62.304 62.300 -0.106 0.000 0.913 191 V CB 1.647 33.468 31.823 -0.004 0.000 1.005 191 V HN 0.895 nan 8.190 nan 0.000 0.428 192 G N 2.322 111.111 108.800 -0.019 0.000 2.566 192 G HA2 0.267 4.228 3.960 0.002 0.000 0.138 192 G HA3 0.267 4.228 3.960 0.002 0.000 0.138 192 G C -1.458 173.379 174.900 -0.104 0.000 1.133 192 G CA -0.552 44.526 45.100 -0.037 0.000 1.037 192 G HN 0.620 nan 8.290 nan 0.000 0.491 193 H N 1.208 120.481 119.070 0.339 0.000 2.689 193 H HA 0.384 4.941 4.556 0.002 0.000 0.346 193 H C -0.201 175.218 175.328 0.151 0.000 1.037 193 H CA -0.367 55.800 56.048 0.197 0.000 1.234 193 H CB 1.390 31.193 29.762 0.068 0.000 1.572 193 H HN 0.804 nan 8.280 nan 0.000 0.524 194 H N 1.212 120.322 119.070 0.066 0.000 2.745 194 H HA 0.172 4.729 4.556 0.002 0.000 0.373 194 H C -0.189 175.150 175.328 0.019 0.000 1.226 194 H CA -0.277 55.707 56.048 -0.106 0.000 1.435 194 H CB 0.641 30.331 29.762 -0.121 0.000 1.461 194 H HN 0.523 nan 8.280 nan 0.000 0.616 195 S N 0.428 116.110 115.700 -0.030 0.000 2.713 195 S HA 0.234 4.705 4.470 0.002 0.000 0.283 195 S C 1.668 176.268 174.600 -0.001 0.000 1.161 195 S CA -0.319 57.855 58.200 -0.044 0.000 0.999 195 S CB 1.239 64.462 63.200 0.040 0.000 1.039 195 S HN 0.729 nan 8.310 nan 0.000 0.548 196 V N -1.412 118.499 119.914 -0.006 0.000 2.568 196 V HA -0.148 3.973 4.120 0.002 0.000 0.253 196 V C 1.627 177.780 176.094 0.099 0.000 1.072 196 V CA 1.939 64.264 62.300 0.041 0.000 1.084 196 V CB -1.400 30.436 31.823 0.022 0.000 0.676 196 V HN 0.897 nan 8.190 nan 0.000 0.469 197 E N 0.619 120.881 120.200 0.104 0.000 2.502 197 E HA -0.014 4.337 4.350 0.002 0.000 0.194 197 E C 0.529 177.254 176.600 0.207 0.000 1.062 197 E CA 0.463 56.946 56.400 0.138 0.000 0.867 197 E CB -0.109 29.660 29.700 0.116 0.000 0.888 197 E HN 0.680 nan 8.360 nan 0.000 0.510 198 D N 0.905 121.414 120.400 0.182 0.000 2.489 198 D HA -0.075 4.567 4.640 0.002 0.000 0.237 198 D C 0.883 177.197 176.300 0.025 0.000 1.212 198 D CA -0.252 53.815 54.000 0.112 0.000 1.058 198 D CB -0.187 40.675 40.800 0.103 0.000 1.098 198 D HN 0.073 nan 8.370 nan 0.000 0.509 199 F N 2.410 122.370 119.950 0.018 0.000 2.154 199 F HA -0.165 4.363 4.527 0.002 0.000 0.301 199 F C 1.644 177.412 175.800 -0.053 0.000 1.087 199 F CA 0.822 58.815 58.000 -0.012 0.000 1.274 199 F CB -1.246 37.754 39.000 0.000 0.000 1.009 199 F HN 0.214 nan 8.300 nan 0.000 0.485 200 N N 0.861 118.914 118.700 -1.079 0.000 2.635 200 N HA -0.048 4.693 4.740 0.002 0.000 0.191 200 N C 1.588 176.761 175.510 -0.563 0.000 1.155 200 N CA 0.823 53.447 53.050 -0.710 0.000 0.927 200 N CB -0.351 37.739 38.487 -0.662 0.000 0.976 200 N HN 0.488 nan 8.380 nan 0.000 0.448 201 A N -1.208 121.238 122.820 -0.623 0.000 2.021 201 A HA -0.021 4.300 4.320 0.002 0.000 0.216 201 A C 2.108 179.373 177.584 -0.531 0.000 1.163 201 A CA 1.578 53.039 52.037 -0.959 0.000 0.676 201 A CB -0.560 18.026 19.000 -0.689 0.000 0.818 201 A HN 0.489 nan 8.150 nan 0.000 0.453 202 T N -2.684 111.700 114.554 -0.285 0.000 3.014 202 T HA 0.383 4.734 4.350 0.002 0.000 0.250 202 T C 0.591 175.224 174.700 -0.111 0.000 1.060 202 T CA -0.286 61.721 62.100 -0.156 0.000 1.040 202 T CB -0.402 68.426 68.868 -0.067 0.000 0.971 202 T HN 0.164 nan 8.240 nan 0.000 0.497 203 L N 3.776 124.934 121.223 -0.108 0.000 2.453 203 L HA 0.295 4.636 4.340 0.002 0.000 0.272 203 L C -1.666 175.163 176.870 -0.068 0.000 1.182 203 L CA -1.833 52.977 54.840 -0.050 0.000 0.858 203 L CB 0.075 42.128 42.059 -0.010 0.000 1.120 203 L HN 0.161 nan 8.230 nan 0.000 0.474 204 P HA 0.095 nan 4.420 nan 0.000 0.271 204 P C -0.935 176.349 177.300 -0.027 0.000 1.218 204 P CA -0.315 62.764 63.100 -0.035 0.000 0.780 204 P CB 0.673 32.362 31.700 -0.019 0.000 0.901 205 K N 0.770 121.154 120.400 -0.026 0.000 2.219 205 K HA 0.370 4.691 4.320 0.002 0.000 0.258 205 K C 0.338 176.936 176.600 -0.004 0.000 1.008 205 K CA -0.155 56.124 56.287 -0.014 0.000 0.928 205 K CB 0.406 32.899 32.500 -0.011 0.000 0.983 205 K HN 0.379 nan 8.250 nan 0.000 0.484 206 S N 1.444 117.146 115.700 0.003 0.000 2.677 206 S HA 0.440 4.911 4.470 0.002 0.000 0.283 206 S C -1.286 173.320 174.600 0.010 0.000 1.159 206 S CA -0.920 57.284 58.200 0.007 0.000 1.001 206 S CB 0.633 63.840 63.200 0.011 0.000 1.032 206 S HN 0.475 nan 8.310 nan 0.000 0.487 207 R N 2.871 123.377 120.500 0.009 0.000 2.774 207 R HA 0.498 4.839 4.340 0.002 0.000 0.272 207 R C -0.810 175.496 176.300 0.010 0.000 1.000 207 R CA -0.810 55.296 56.100 0.010 0.000 0.906 207 R CB 1.037 31.343 30.300 0.009 0.000 1.227 207 R HN 0.631 nan 8.270 nan 0.000 0.468 208 L N 3.153 124.383 121.223 0.011 0.000 2.473 208 L HA 0.248 4.589 4.340 0.002 0.000 0.268 208 L C -1.418 175.458 176.870 0.009 0.000 1.215 208 L CA -1.392 53.455 54.840 0.011 0.000 0.823 208 L CB 0.173 42.239 42.059 0.012 0.000 1.099 208 L HN 0.303 nan 8.230 nan 0.000 0.483 209 P HA 0.063 nan 4.420 nan 0.000 0.272 209 P C 0.688 177.993 177.300 0.008 0.000 1.223 209 P CA -0.338 62.766 63.100 0.008 0.000 0.784 209 P CB 0.931 32.635 31.700 0.007 0.000 0.923 210 L N 1.372 122.600 121.223 0.008 0.000 2.131 210 L HA -0.198 4.143 4.340 0.002 0.000 0.210 210 L C 2.568 179.443 176.870 0.009 0.000 1.092 210 L CA 2.076 56.922 54.840 0.009 0.000 0.759 210 L CB -0.907 41.157 42.059 0.008 0.000 0.903 210 L HN 0.480 nan 8.230 nan 0.000 0.435 211 S N -2.215 113.489 115.700 0.008 0.000 2.469 211 S HA -0.149 4.322 4.470 0.002 0.000 0.238 211 S C 1.783 176.388 174.600 0.009 0.000 0.998 211 S CA 1.545 59.750 58.200 0.008 0.000 0.957 211 S CB -0.388 62.817 63.200 0.007 0.000 0.764 211 S HN 0.360 nan 8.310 nan 0.000 0.514 212 T N 2.578 117.137 114.554 0.009 0.000 3.004 212 T HA 0.299 4.651 4.350 0.002 0.000 0.243 212 T C 1.731 176.438 174.700 0.011 0.000 1.020 212 T CA 0.886 62.992 62.100 0.010 0.000 1.145 212 T CB -0.265 68.609 68.868 0.010 0.000 0.876 212 T HN 0.666 nan 8.240 nan 0.000 0.449 213 I N -0.598 119.980 120.570 0.012 0.000 3.226 213 I HA 0.271 4.442 4.170 0.002 0.000 0.277 213 I C 0.115 176.241 176.117 0.014 0.000 1.243 213 I CA 0.189 61.497 61.300 0.014 0.000 1.459 213 I CB 0.020 38.028 38.000 0.014 0.000 1.093 213 I HN -0.116 nan 8.210 nan 0.000 0.453 214 V N 1.048 120.970 119.914 0.013 0.000 2.628 214 V HA 0.428 4.549 4.120 0.002 0.000 0.306 214 V C -0.297 175.805 176.094 0.013 0.000 1.045 214 V CA -0.312 61.996 62.300 0.014 0.000 0.905 214 V CB 1.817 33.648 31.823 0.013 0.000 0.997 214 V HN 0.205 nan 8.190 nan 0.000 0.436 215 T N 3.956 118.518 114.554 0.014 0.000 2.809 215 T HA 0.409 4.760 4.350 0.002 0.000 0.284 215 T C -0.556 174.152 174.700 0.013 0.000 0.992 215 T CA -0.486 61.622 62.100 0.013 0.000 0.957 215 T CB 0.938 69.814 68.868 0.014 0.000 0.942 215 T HN 0.700 nan 8.240 nan 0.000 0.439 216 E N 1.805 122.013 120.200 0.012 0.000 2.197 216 E HA 0.572 4.923 4.350 0.002 0.000 0.281 216 E C -0.667 175.940 176.600 0.012 0.000 0.995 216 E CA -0.594 55.813 56.400 0.012 0.000 0.808 216 E CB 1.107 30.813 29.700 0.011 0.000 1.093 216 E HN 0.537 nan 8.360 nan 0.000 0.394 217 C N 0.000 119.308 119.300 0.013 0.000 2.653 217 C HA 0.000 4.461 4.460 0.002 0.000 0.325 217 C CA 0.000 59.025 59.018 0.012 0.000 1.963 217 C CB 0.000 27.748 27.740 0.013 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568