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 1kqc_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 3.814 124.375 120.570 -0.016 0.000 2.423 3 I HA -0.162 4.009 4.170 0.002 0.000 0.254 3 I C 1.687 177.795 176.117 -0.015 0.000 1.151 3 I CA 1.125 62.414 61.300 -0.018 0.000 1.421 3 I CB 0.028 38.018 38.000 -0.017 0.000 1.079 3 I HN 0.553 nan 8.210 nan 0.000 0.431 4 I N -0.457 120.106 120.570 -0.012 0.000 2.315 4 I HA -0.183 3.988 4.170 0.002 0.000 0.248 4 I C 2.486 178.597 176.117 -0.011 0.000 1.117 4 I CA 1.061 62.355 61.300 -0.010 0.000 1.404 4 I CB -1.607 36.389 38.000 -0.007 0.000 1.071 4 I HN 0.155 nan 8.210 nan 0.000 0.419 5 S N 0.762 116.454 115.700 -0.012 0.000 2.382 5 S HA -0.095 4.377 4.470 0.002 0.000 0.228 5 S C 2.275 176.867 174.600 -0.015 0.000 1.027 5 S CA 0.928 59.120 58.200 -0.012 0.000 0.991 5 S CB -0.244 62.949 63.200 -0.012 0.000 0.823 5 S HN 0.244 nan 8.310 nan 0.000 0.469 6 V N 1.960 121.864 119.914 -0.018 0.000 2.343 6 V HA -0.193 3.928 4.120 0.002 0.000 0.247 6 V C 2.641 178.721 176.094 -0.022 0.000 1.051 6 V CA 1.708 63.994 62.300 -0.022 0.000 1.036 6 V CB -1.172 30.633 31.823 -0.030 0.000 0.654 6 V HN 0.542 nan 8.190 nan 0.000 0.451 7 A N -0.356 122.452 122.820 -0.020 0.000 1.933 7 A HA -0.115 4.206 4.320 0.002 0.000 0.218 7 A C 2.126 179.703 177.584 -0.012 0.000 1.175 7 A CA 1.601 53.628 52.037 -0.017 0.000 0.628 7 A CB -0.482 18.511 19.000 -0.012 0.000 0.814 7 A HN 0.534 nan 8.150 nan 0.000 0.444 8 L N -1.877 119.339 121.223 -0.012 0.000 2.492 8 L HA 0.024 4.366 4.340 0.002 0.000 0.223 8 L C 2.266 179.128 176.870 -0.013 0.000 1.132 8 L CA 1.028 55.861 54.840 -0.011 0.000 0.850 8 L CB -0.070 41.983 42.059 -0.011 0.000 0.966 8 L HN 0.215 nan 8.230 nan 0.000 0.454 9 K N 0.599 120.992 120.400 -0.012 0.000 2.387 9 K HA 0.085 4.407 4.320 0.002 0.000 0.197 9 K C 0.684 177.292 176.600 0.013 0.000 1.127 9 K CA -0.090 56.190 56.287 -0.012 0.000 0.950 9 K CB 0.343 32.834 32.500 -0.015 0.000 1.017 9 K HN 0.144 nan 8.250 nan 0.000 0.519 10 R N 1.536 122.040 120.500 0.007 0.000 2.758 10 R HA 0.054 4.395 4.340 0.002 0.000 0.263 10 R C -0.025 176.304 176.300 0.048 0.000 1.010 10 R CA 0.257 56.361 56.100 0.006 0.000 1.114 10 R CB -0.121 30.152 30.300 -0.046 0.000 0.985 10 R HN 0.253 nan 8.270 nan 0.000 0.439 11 H N -1.308 117.692 119.070 -0.116 0.000 3.017 11 H HA 0.277 4.834 4.556 0.002 0.000 0.346 11 H C -1.467 173.784 175.328 -0.128 0.000 1.286 11 H CA -1.110 54.862 56.048 -0.126 0.000 1.120 11 H CB 1.290 30.950 29.762 -0.169 0.000 1.860 11 H HN 0.569 nan 8.280 nan 0.000 0.542 12 S N 1.690 117.263 115.700 -0.213 0.000 2.414 12 S HA 0.136 4.608 4.470 0.002 0.000 0.290 12 S C -0.113 174.286 174.600 -0.334 0.000 1.160 12 S CA -0.251 57.807 58.200 -0.237 0.000 1.069 12 S CB -0.218 62.935 63.200 -0.078 0.000 1.012 12 S HN 0.525 nan 8.310 nan 0.000 0.510 13 T N 4.983 119.212 114.554 -0.543 0.000 2.867 13 T HA 0.059 4.410 4.350 0.002 0.000 0.297 13 T C 1.212 175.713 174.700 -0.332 0.000 0.989 13 T CA -0.145 61.628 62.100 -0.545 0.000 1.159 13 T CB 0.367 68.713 68.868 -0.870 0.000 0.928 13 T HN 0.389 nan 8.240 nan 0.000 0.538 14 K N 1.104 121.340 120.400 -0.273 0.000 2.354 14 K HA 0.397 4.718 4.320 0.002 0.000 0.194 14 K C 0.482 177.054 176.600 -0.046 0.000 1.038 14 K CA 0.098 56.306 56.287 -0.133 0.000 1.052 14 K CB 0.781 33.145 32.500 -0.228 0.000 0.861 14 K HN 0.661 nan 8.250 nan 0.000 0.535 15 A N 0.818 123.537 122.820 -0.168 0.000 2.488 15 A HA 0.662 4.983 4.320 0.002 0.000 0.295 15 A C -1.445 176.031 177.584 -0.180 0.000 1.045 15 A CA -0.694 51.319 52.037 -0.039 0.000 0.703 15 A CB 0.681 19.720 19.000 0.065 0.000 1.271 15 A HN 0.017 nan 8.150 nan 0.000 0.400 16 F N 1.137 121.136 119.950 0.082 0.000 2.492 16 F HA 0.406 4.934 4.527 0.002 0.000 0.327 16 F C 0.507 176.341 175.800 0.058 0.000 1.079 16 F CA -0.386 57.659 58.000 0.074 0.000 0.967 16 F CB 1.632 40.664 39.000 0.054 0.000 1.169 16 F HN 0.583 nan 8.300 nan 0.000 0.472 17 D N 2.050 122.591 120.400 0.234 0.000 2.338 17 D HA 0.187 4.828 4.640 0.002 0.000 0.255 17 D C 0.733 177.124 176.300 0.152 0.000 1.237 17 D CA 0.151 54.233 54.000 0.137 0.000 0.883 17 D CB 1.537 42.383 40.800 0.076 0.000 1.087 17 D HN 0.684 nan 8.370 nan 0.000 0.485 18 A N 3.094 125.982 122.820 0.113 0.000 2.248 18 A HA -0.097 4.225 4.320 0.002 0.000 0.210 18 A C 1.852 179.472 177.584 0.059 0.000 1.174 18 A CA 1.236 53.322 52.037 0.081 0.000 0.750 18 A CB -0.181 18.856 19.000 0.061 0.000 0.780 18 A HN 0.549 nan 8.150 nan 0.000 0.478 19 S N -1.110 114.626 115.700 0.060 0.000 2.502 19 S HA 0.173 4.644 4.470 0.002 0.000 0.215 19 S C 0.591 175.224 174.600 0.055 0.000 1.009 19 S CA -0.218 58.008 58.200 0.043 0.000 0.908 19 S CB -0.020 63.196 63.200 0.026 0.000 0.801 19 S HN 0.437 nan 8.310 nan 0.000 0.505 20 K N 2.325 122.778 120.400 0.089 0.000 2.267 20 K HA 0.370 4.692 4.320 0.002 0.000 0.282 20 K C -0.571 176.146 176.600 0.195 0.000 1.078 20 K CA -0.384 55.982 56.287 0.132 0.000 0.903 20 K CB 0.711 33.301 32.500 0.151 0.000 1.111 20 K HN 0.088 nan 8.250 nan 0.000 0.475 21 K N 2.618 123.111 120.400 0.155 0.000 2.166 21 K HA 0.413 4.734 4.320 0.002 0.000 0.245 21 K C 0.310 177.008 176.600 0.163 0.000 0.967 21 K CA -0.808 55.571 56.287 0.153 0.000 0.863 21 K CB 1.335 33.902 32.500 0.112 0.000 1.107 21 K HN 0.393 nan 8.250 nan 0.000 0.436 22 L N 1.481 122.780 121.223 0.127 0.000 2.452 22 L HA 0.122 4.463 4.340 0.002 0.000 0.267 22 L C 1.247 178.137 176.870 0.032 0.000 1.188 22 L CA -0.236 54.617 54.840 0.022 0.000 0.821 22 L CB 0.350 42.291 42.059 -0.197 0.000 1.102 22 L HN 0.767 nan 8.230 nan 0.000 0.470 23 T N -1.139 113.423 114.554 0.012 0.000 2.788 23 T HA 0.268 4.619 4.350 0.002 0.000 0.287 23 T C 1.153 175.843 174.700 -0.017 0.000 1.007 23 T CA -0.167 61.938 62.100 0.009 0.000 1.005 23 T CB 1.267 70.138 68.868 0.005 0.000 1.012 23 T HN 0.651 nan 8.240 nan 0.000 0.530 24 A N -0.165 122.653 122.820 -0.005 0.000 1.933 24 A HA -0.077 4.244 4.320 0.002 0.000 0.218 24 A C 2.304 179.868 177.584 -0.032 0.000 1.175 24 A CA 1.868 53.899 52.037 -0.010 0.000 0.628 24 A CB -1.100 17.900 19.000 0.000 0.000 0.814 24 A HN 1.041 nan 8.150 nan 0.000 0.444 25 E N -0.074 120.107 120.200 -0.032 0.000 2.072 25 E HA -0.204 4.147 4.350 0.002 0.000 0.191 25 E C 1.855 178.418 176.600 -0.062 0.000 0.985 25 E CA 1.264 57.640 56.400 -0.040 0.000 0.801 25 E CB -0.149 29.532 29.700 -0.031 0.000 0.750 25 E HN 0.740 nan 8.360 nan 0.000 0.452 26 E N 0.196 120.352 120.200 -0.073 0.000 2.110 26 E HA -0.179 4.173 4.350 0.002 0.000 0.193 26 E C 2.037 178.541 176.600 -0.161 0.000 0.988 26 E CA 0.812 57.147 56.400 -0.107 0.000 0.804 26 E CB -0.116 29.523 29.700 -0.101 0.000 0.745 26 E HN 0.358 nan 8.360 nan 0.000 0.458 27 A N 1.657 124.361 122.820 -0.193 0.000 1.902 27 A HA -0.214 4.107 4.320 0.002 0.000 0.217 27 A C 2.002 179.501 177.584 -0.142 0.000 1.181 27 A CA 1.267 53.147 52.037 -0.262 0.000 0.623 27 A CB -0.251 18.627 19.000 -0.203 0.000 0.818 27 A HN 0.062 nan 8.150 nan 0.000 0.443 28 E N 0.295 120.441 120.200 -0.090 0.000 2.072 28 E HA -0.154 4.197 4.350 0.002 0.000 0.191 28 E C 1.947 178.510 176.600 -0.063 0.000 0.985 28 E CA 1.291 57.655 56.400 -0.060 0.000 0.801 28 E CB -0.331 29.344 29.700 -0.041 0.000 0.750 28 E HN 0.672 nan 8.360 nan 0.000 0.452 29 K N 0.753 121.109 120.400 -0.073 0.000 2.097 29 K HA -0.077 4.244 4.320 0.002 0.000 0.206 29 K C 2.398 178.960 176.600 -0.064 0.000 1.049 29 K CA 1.345 57.590 56.287 -0.070 0.000 0.933 29 K CB -0.371 32.080 32.500 -0.081 0.000 0.717 29 K HN 0.250 nan 8.250 nan 0.000 0.442 30 I N -1.133 119.393 120.570 -0.073 0.000 2.493 30 I HA -0.200 3.971 4.170 0.002 0.000 0.254 30 I C 1.665 177.788 176.117 0.010 0.000 1.160 30 I CA 1.334 62.642 61.300 0.014 0.000 1.445 30 I CB -0.168 37.858 38.000 0.043 0.000 1.086 30 I HN -0.046 nan 8.210 nan 0.000 0.433 31 K N 1.010 121.359 120.400 -0.085 0.000 2.155 31 K HA -0.039 4.283 4.320 0.002 0.000 0.203 31 K C 2.092 178.622 176.600 -0.117 0.000 1.052 31 K CA 1.783 57.975 56.287 -0.159 0.000 0.948 31 K CB -0.241 32.186 32.500 -0.122 0.000 0.728 31 K HN 0.366 nan 8.250 nan 0.000 0.448 32 T N 2.138 116.676 114.554 -0.028 0.000 2.746 32 T HA -0.083 4.269 4.350 0.002 0.000 0.267 32 T C 1.858 176.614 174.700 0.093 0.000 1.039 32 T CA 0.915 63.060 62.100 0.076 0.000 1.142 32 T CB -0.135 68.752 68.868 0.032 0.000 0.866 32 T HN 0.104 nan 8.240 nan 0.000 0.444 33 L N 0.382 121.618 121.223 0.021 0.000 2.046 33 L HA -0.077 4.265 4.340 0.002 0.000 0.208 33 L C 2.448 179.283 176.870 -0.057 0.000 1.077 33 L CA 1.183 56.048 54.840 0.041 0.000 0.747 33 L CB -0.557 41.558 42.059 0.093 0.000 0.896 33 L HN 0.274 nan 8.230 nan 0.000 0.432 34 L N -0.822 120.228 121.223 -0.289 0.000 2.017 34 L HA -0.255 4.086 4.340 0.002 0.000 0.208 34 L C 2.693 179.161 176.870 -0.671 0.000 1.073 34 L CA 1.406 55.731 54.840 -0.859 0.000 0.745 34 L CB -0.561 40.566 42.059 -1.552 0.000 0.894 34 L HN 0.381 nan 8.230 nan 0.000 0.432 35 Q N -0.312 119.291 119.800 -0.329 0.000 2.079 35 Q HA -0.207 4.134 4.340 0.002 0.000 0.200 35 Q C 1.662 177.576 176.000 -0.143 0.000 0.974 35 Q CA 1.660 57.374 55.803 -0.149 0.000 0.840 35 Q CB -0.037 28.629 28.738 -0.120 0.000 0.898 35 Q HN 0.501 nan 8.270 nan 0.000 0.430 36 Y N 0.533 120.838 120.300 0.009 0.000 2.462 36 Y HA 0.181 4.732 4.550 0.002 0.000 0.293 36 Y C 0.756 176.713 175.900 0.095 0.000 1.195 36 Y CA -0.075 58.064 58.100 0.065 0.000 1.276 36 Y CB 0.446 38.922 38.460 0.026 0.000 1.082 36 Y HN -0.008 nan 8.280 nan 0.000 0.514 37 S N 2.492 118.284 115.700 0.154 0.000 2.568 37 S HA 0.126 4.597 4.470 0.002 0.000 0.282 37 S C -1.998 172.806 174.600 0.339 0.000 1.338 37 S CA -1.355 56.948 58.200 0.173 0.000 1.045 37 S CB 0.410 63.612 63.200 0.004 0.000 0.873 37 S HN 0.106 nan 8.310 nan 0.000 0.516 38 P HA 0.384 nan 4.420 nan 0.000 0.277 38 P C -1.179 176.298 177.300 0.295 0.000 1.271 38 P CA -0.480 62.762 63.100 0.237 0.000 0.795 38 P CB 0.923 32.714 31.700 0.152 0.000 1.101 39 S N -2.350 113.433 115.700 0.140 0.000 2.565 39 S HA 0.258 4.729 4.470 0.002 0.000 0.274 39 S C -0.614 173.961 174.600 -0.042 0.000 1.144 39 S CA -0.862 57.352 58.200 0.024 0.000 0.849 39 S CB 0.551 63.625 63.200 -0.210 0.000 1.103 39 S HN 0.434 nan 8.310 nan 0.000 0.455 40 S N 2.103 117.757 115.700 -0.077 0.000 2.596 40 S HA 0.344 4.815 4.470 0.002 0.000 0.298 40 S C 1.343 175.945 174.600 0.003 0.000 1.255 40 S CA 1.229 59.426 58.200 -0.005 0.000 1.083 40 S CB -1.122 62.185 63.200 0.179 0.000 0.837 40 S HN 2.470 nan 8.310 nan 0.000 0.499 41 T N 1.976 116.521 114.554 -0.015 0.000 5.060 41 T HA -0.321 4.030 4.350 0.002 0.000 0.309 41 T C 0.336 175.052 174.700 0.027 0.000 1.248 41 T CA 1.542 63.661 62.100 0.031 0.000 2.322 41 T CB -2.759 66.194 68.868 0.141 0.000 1.982 41 T HN 1.345 nan 8.240 nan 0.000 0.955 42 N N -0.174 118.515 118.700 -0.018 0.000 2.725 42 N HA -0.246 4.495 4.740 0.002 0.000 0.249 42 N C 1.043 176.491 175.510 -0.102 0.000 1.103 42 N CA 1.956 54.979 53.050 -0.045 0.000 0.707 42 N CB -1.472 37.011 38.487 -0.006 0.000 1.043 42 N HN 1.266 nan 8.380 nan 0.000 0.553 43 S N -0.874 114.743 115.700 -0.139 0.000 2.447 43 S HA -0.168 4.303 4.470 0.002 0.000 0.233 43 S C 0.696 175.177 174.600 -0.197 0.000 1.006 43 S CA 1.077 59.206 58.200 -0.119 0.000 0.957 43 S CB -0.280 62.822 63.200 -0.165 0.000 0.773 43 S HN 0.542 nan 8.310 nan 0.000 0.507 44 Q N 1.508 120.939 119.800 -0.615 0.000 2.417 44 Q HA -0.118 4.224 4.340 0.002 0.000 0.350 44 Q C -2.197 173.270 176.000 -0.888 0.000 1.364 44 Q CA 0.483 55.502 55.803 -1.308 0.000 1.024 44 Q CB -1.518 26.917 28.738 -0.505 0.000 1.235 44 Q HN 0.592 nan 8.270 nan 0.000 0.388 45 P HA 0.005 nan 4.420 nan 0.000 0.228 45 P C -0.962 176.199 177.300 -0.232 0.000 1.748 45 P CA 0.341 63.175 63.100 -0.444 0.000 0.909 45 P CB -0.682 30.775 31.700 -0.405 0.000 1.882 46 W N -0.544 120.696 121.300 -0.101 0.000 3.047 46 W HA 0.715 5.377 4.660 0.002 0.000 0.341 46 W C -1.615 174.524 176.519 -0.633 0.000 1.225 46 W CA -1.404 55.737 57.345 -0.339 0.000 1.150 46 W CB 0.207 29.390 29.460 -0.462 0.000 1.470 46 W HN -0.011 nan 8.180 nan 0.000 0.578 47 H N -0.348 118.169 119.070 -0.922 0.000 2.996 47 H HA 0.676 5.233 4.556 0.002 0.000 0.368 47 H C -2.012 172.529 175.328 -1.312 0.000 1.185 47 H CA -1.325 54.034 56.048 -1.147 0.000 1.160 47 H CB 1.599 30.401 29.762 -1.599 0.000 1.820 47 H HN 0.314 nan 8.280 nan 0.000 0.547 48 F N 3.627 123.009 119.950 -0.947 0.000 2.547 48 F HA 0.465 4.993 4.527 0.002 0.000 0.316 48 F C -0.518 174.879 175.800 -0.672 0.000 1.121 48 F CA -0.750 56.782 58.000 -0.781 0.000 0.911 48 F CB 1.436 39.929 39.000 -0.845 0.000 1.179 48 F HN 0.274 nan 8.300 nan 0.000 0.443 49 I N 3.659 124.002 120.570 -0.378 0.000 2.321 49 I HA 0.434 4.606 4.170 0.002 0.000 0.291 49 I C -0.874 175.049 176.117 -0.322 0.000 0.998 49 I CA -0.867 60.212 61.300 -0.369 0.000 1.227 49 I CB 1.520 39.177 38.000 -0.572 0.000 1.368 49 I HN 0.255 nan 8.210 nan 0.000 0.466 50 V N 6.420 126.191 119.914 -0.238 0.000 2.304 50 V HA 0.476 4.597 4.120 0.002 0.000 0.278 50 V C 0.364 176.379 176.094 -0.133 0.000 1.018 50 V CA -0.589 61.604 62.300 -0.178 0.000 0.814 50 V CB 1.193 32.938 31.823 -0.130 0.000 1.021 50 V HN 0.806 nan 8.190 nan 0.000 0.440 51 A N 3.479 126.210 122.820 -0.148 0.000 2.276 51 A HA 0.645 4.966 4.320 0.002 0.000 0.300 51 A C 0.949 178.407 177.584 -0.210 0.000 1.235 51 A CA 0.200 52.161 52.037 -0.127 0.000 0.867 51 A CB 0.803 19.754 19.000 -0.081 0.000 1.137 51 A HN 0.990 nan 8.150 nan 0.000 0.527 52 S N 1.006 116.547 115.700 -0.265 0.000 2.549 52 S HA 0.105 4.577 4.470 0.002 0.000 0.225 52 S C 0.893 175.330 174.600 -0.272 0.000 1.039 52 S CA 0.597 58.510 58.200 -0.479 0.000 0.942 52 S CB -0.502 62.258 63.200 -0.733 0.000 0.881 52 S HN 1.064 nan 8.310 nan 0.000 0.503 53 T N 0.254 114.716 114.554 -0.153 0.000 2.899 53 T HA 0.448 4.799 4.350 0.002 0.000 0.284 53 T C 0.799 175.456 174.700 -0.072 0.000 1.004 53 T CA -0.536 61.508 62.100 -0.093 0.000 1.043 53 T CB 0.983 69.818 68.868 -0.055 0.000 1.013 53 T HN -0.084 nan 8.240 nan 0.000 0.518 54 E N 1.242 121.411 120.200 -0.052 0.000 2.077 54 E HA -0.134 4.217 4.350 0.002 0.000 0.193 54 E C 1.951 178.536 176.600 -0.025 0.000 0.989 54 E CA 1.521 57.899 56.400 -0.037 0.000 0.800 54 E CB -0.264 29.420 29.700 -0.026 0.000 0.746 54 E HN 0.828 nan 8.360 nan 0.000 0.452 55 E N 0.098 120.286 120.200 -0.021 0.000 2.072 55 E HA -0.082 4.269 4.350 0.002 0.000 0.191 55 E C 2.153 178.753 176.600 0.001 0.000 0.985 55 E CA 1.159 57.551 56.400 -0.013 0.000 0.801 55 E CB -0.721 28.970 29.700 -0.014 0.000 0.750 55 E HN 0.335 nan 8.360 nan 0.000 0.452 56 G N 1.347 110.151 108.800 0.006 0.000 2.421 56 G HA2 -0.300 3.661 3.960 0.002 0.000 0.216 56 G HA3 -0.300 3.661 3.960 0.002 0.000 0.216 56 G C 1.402 176.339 174.900 0.062 0.000 1.171 56 G CA 0.836 45.966 45.100 0.050 0.000 0.775 56 G HN 0.163 nan 8.290 nan 0.000 0.543 57 K N 0.598 120.997 120.400 -0.001 0.000 2.097 57 K HA 0.066 4.387 4.320 0.002 0.000 0.206 57 K C 2.920 179.530 176.600 0.016 0.000 1.049 57 K CA 0.872 57.152 56.287 -0.012 0.000 0.933 57 K CB -0.192 32.276 32.500 -0.054 0.000 0.717 57 K HN 0.272 nan 8.250 nan 0.000 0.442 58 A N 1.748 124.574 122.820 0.011 0.000 1.902 58 A HA -0.183 4.138 4.320 0.002 0.000 0.217 58 A C 2.059 179.656 177.584 0.023 0.000 1.181 58 A CA 1.297 53.341 52.037 0.012 0.000 0.623 58 A CB -0.367 18.631 19.000 -0.002 0.000 0.818 58 A HN 0.210 nan 8.150 nan 0.000 0.443 59 R N -0.733 119.783 120.500 0.028 0.000 2.081 59 R HA -0.085 4.256 4.340 0.002 0.000 0.235 59 R C 2.023 178.391 176.300 0.112 0.000 1.131 59 R CA 1.513 57.608 56.100 -0.008 0.000 0.960 59 R CB -0.565 29.668 30.300 -0.112 0.000 0.856 59 R HN 0.401 nan 8.270 nan 0.000 0.436 60 V N 0.997 121.049 119.914 0.229 0.000 2.427 60 V HA -0.183 3.938 4.120 0.002 0.000 0.248 60 V C 2.319 178.478 176.094 0.109 0.000 1.051 60 V CA 1.814 64.249 62.300 0.225 0.000 1.048 60 V CB -0.633 31.236 31.823 0.077 0.000 0.666 60 V HN 0.391 nan 8.190 nan 0.000 0.456 61 A N -0.551 122.311 122.820 0.070 0.000 2.178 61 A HA -0.190 4.131 4.320 0.002 0.000 0.218 61 A C 2.197 179.832 177.584 0.085 0.000 1.157 61 A CA 1.356 53.431 52.037 0.063 0.000 0.689 61 A CB -0.480 18.545 19.000 0.041 0.000 0.787 61 A HN 0.555 nan 8.150 nan 0.000 0.465 62 K N 0.367 120.818 120.400 0.084 0.000 2.209 62 K HA -0.120 4.201 4.320 0.002 0.000 0.204 62 K C 2.141 178.819 176.600 0.129 0.000 1.048 62 K CA 1.443 57.779 56.287 0.082 0.000 0.940 62 K CB -0.128 32.403 32.500 0.051 0.000 0.729 62 K HN 0.689 nan 8.250 nan 0.000 0.451 63 S N 0.298 116.101 115.700 0.171 0.000 2.489 63 S HA 0.033 4.504 4.470 0.002 0.000 0.228 63 S C 1.318 176.092 174.600 0.290 0.000 0.995 63 S CA 0.353 58.705 58.200 0.253 0.000 0.934 63 S CB 0.153 63.561 63.200 0.346 0.000 0.771 63 S HN 0.183 nan 8.310 nan 0.000 0.522 64 A N 1.385 124.343 122.820 0.230 0.000 3.135 64 A HA 0.758 5.079 4.320 0.002 0.000 0.253 64 A C 0.578 178.301 177.584 0.232 0.000 1.638 64 A CA -0.166 52.028 52.037 0.262 0.000 1.295 64 A CB -1.096 18.017 19.000 0.187 0.000 1.106 64 A HN 0.707 nan 8.150 nan 0.000 0.648 65 A N -0.390 122.581 122.820 0.251 0.000 2.295 65 A HA 0.704 5.025 4.320 0.002 0.000 0.318 65 A C 1.449 179.102 177.584 0.115 0.000 1.134 65 A CA 0.246 52.378 52.037 0.158 0.000 0.827 65 A CB 0.084 19.161 19.000 0.130 0.000 1.136 65 A HN 2.042 nan 8.150 nan 0.000 0.493 66 G N 1.306 110.143 108.800 0.061 0.000 2.723 66 G HA2 -0.437 3.524 3.960 0.002 0.000 0.356 66 G HA3 -0.437 3.524 3.960 0.002 0.000 0.356 66 G C 1.312 176.221 174.900 0.014 0.000 1.164 66 G CA 1.873 46.987 45.100 0.023 0.000 0.939 66 G HN 1.323 nan 8.290 nan 0.000 0.570 67 T N 0.217 114.694 114.554 -0.128 0.000 2.737 67 T HA -0.147 4.204 4.350 0.002 0.000 0.269 67 T C 1.868 176.473 174.700 -0.158 0.000 1.040 67 T CA 2.317 64.265 62.100 -0.253 0.000 1.142 67 T CB -0.261 68.238 68.868 -0.615 0.000 0.861 67 T HN 0.479 nan 8.240 nan 0.000 0.456 68 Y N -0.045 120.356 120.300 0.169 0.000 2.493 68 Y HA 0.431 4.983 4.550 0.002 0.000 0.275 68 Y C 1.868 177.896 175.900 0.215 0.000 1.183 68 Y CA -1.333 56.887 58.100 0.199 0.000 1.258 68 Y CB -0.681 37.882 38.460 0.172 0.000 1.108 68 Y HN -0.002 nan 8.280 nan 0.000 0.521 69 V N -0.244 119.838 119.914 0.281 0.000 2.688 69 V HA -0.297 3.824 4.120 0.002 0.000 0.256 69 V C 1.638 177.772 176.094 0.067 0.000 1.084 69 V CA 1.883 64.257 62.300 0.124 0.000 1.103 69 V CB -0.585 31.226 31.823 -0.019 0.000 0.688 69 V HN 0.352 nan 8.190 nan 0.000 0.480 70 F N 0.463 120.494 119.950 0.136 0.000 2.641 70 F HA 0.047 4.575 4.527 0.002 0.000 0.298 70 F C 1.911 177.798 175.800 0.146 0.000 1.146 70 F CA 0.838 58.916 58.000 0.129 0.000 1.464 70 F CB -0.307 38.767 39.000 0.123 0.000 1.101 70 F HN 0.303 nan 8.300 nan 0.000 0.585 71 N N -0.506 118.371 118.700 0.296 0.000 2.205 71 N HA -0.037 4.704 4.740 0.002 0.000 0.201 71 N C 1.779 177.388 175.510 0.164 0.000 1.128 71 N CA 0.154 53.342 53.050 0.230 0.000 0.867 71 N CB 0.033 38.657 38.487 0.230 0.000 0.996 71 N HN 0.391 nan 8.380 nan 0.000 0.503 72 E N 1.738 122.019 120.200 0.135 0.000 2.058 72 E HA -0.119 4.233 4.350 0.002 0.000 0.194 72 E C 1.594 178.239 176.600 0.076 0.000 0.997 72 E CA 1.028 57.482 56.400 0.090 0.000 0.801 72 E CB 0.181 29.916 29.700 0.059 0.000 0.746 72 E HN 0.180 nan 8.360 nan 0.000 0.450 73 R N 0.263 120.813 120.500 0.083 0.000 2.120 73 R HA -0.116 4.225 4.340 0.002 0.000 0.234 73 R C 2.420 178.800 176.300 0.134 0.000 1.123 73 R CA 1.500 57.656 56.100 0.093 0.000 0.975 73 R CB -0.095 30.264 30.300 0.097 0.000 0.866 73 R HN 0.167 nan 8.270 nan 0.000 0.446 74 K N 0.189 120.694 120.400 0.175 0.000 2.057 74 K HA -0.090 4.231 4.320 0.002 0.000 0.207 74 K C 2.077 178.705 176.600 0.046 0.000 1.049 74 K CA 1.449 57.889 56.287 0.255 0.000 0.931 74 K CB -0.064 32.614 32.500 0.297 0.000 0.714 74 K HN 0.163 nan 8.250 nan 0.000 0.440 75 M N 0.475 120.087 119.600 0.021 0.000 2.319 75 M HA -0.088 4.393 4.480 0.002 0.000 0.265 75 M C 1.922 178.186 176.300 -0.061 0.000 1.068 75 M CA 1.316 56.586 55.300 -0.050 0.000 1.118 75 M CB -0.094 32.495 32.600 -0.018 0.000 1.395 75 M HN 0.111 nan 8.290 nan 0.000 0.435 76 L N -0.681 120.532 121.223 -0.017 0.000 2.202 76 L HA -0.072 4.269 4.340 0.002 0.000 0.205 76 L C 1.537 178.393 176.870 -0.024 0.000 1.083 76 L CA 0.508 55.337 54.840 -0.017 0.000 0.790 76 L CB -0.406 41.659 42.059 0.010 0.000 0.942 76 L HN 0.204 nan 8.230 nan 0.000 0.452 77 D N 0.726 121.129 120.400 0.005 0.000 2.289 77 D HA 0.078 4.719 4.640 0.002 0.000 0.207 77 D C 1.082 177.363 176.300 -0.033 0.000 0.966 77 D CA 0.365 54.387 54.000 0.037 0.000 0.868 77 D CB 0.121 41.007 40.800 0.144 0.000 0.943 77 D HN 0.186 nan 8.370 nan 0.000 0.514 78 A N 0.533 123.195 122.820 -0.263 0.000 2.386 78 A HA 0.195 4.516 4.320 0.002 0.000 0.246 78 A C 1.651 179.092 177.584 -0.238 0.000 1.089 78 A CA 0.194 51.906 52.037 -0.542 0.000 0.790 78 A CB 0.735 19.121 19.000 -1.025 0.000 1.042 78 A HN 0.061 nan 8.150 nan 0.000 0.497 79 S N -0.321 115.289 115.700 -0.150 0.000 2.345 79 S HA -0.018 4.453 4.470 0.002 0.000 0.219 79 S C 0.465 175.024 174.600 -0.069 0.000 1.031 79 S CA 1.218 59.416 58.200 -0.003 0.000 0.984 79 S CB -0.367 62.931 63.200 0.164 0.000 0.874 79 S HN 0.780 nan 8.310 nan 0.000 0.451 80 H N -0.593 118.383 119.070 -0.156 0.000 2.589 80 H HA 0.601 5.158 4.556 0.002 0.000 0.351 80 H C -1.274 173.957 175.328 -0.162 0.000 1.074 80 H CA -0.530 55.439 56.048 -0.132 0.000 1.203 80 H CB 1.819 31.524 29.762 -0.095 0.000 1.558 80 H HN 0.034 nan 8.280 nan 0.000 0.522 81 V N 4.439 124.298 119.914 -0.090 0.000 2.357 81 V HA 0.279 4.401 4.120 0.002 0.000 0.284 81 V C -0.353 175.655 176.094 -0.144 0.000 1.018 81 V CA -0.772 61.453 62.300 -0.125 0.000 0.841 81 V CB 1.501 33.234 31.823 -0.149 0.000 0.991 81 V HN 0.509 nan 8.190 nan 0.000 0.437 82 V N 5.841 125.671 119.914 -0.141 0.000 2.394 82 V HA 0.403 4.524 4.120 0.002 0.000 0.282 82 V C 0.009 175.975 176.094 -0.214 0.000 1.031 82 V CA -0.575 61.569 62.300 -0.260 0.000 0.881 82 V CB 1.750 33.305 31.823 -0.447 0.000 0.982 82 V HN 0.589 nan 8.190 nan 0.000 0.451 83 V N 5.753 125.488 119.914 -0.299 0.000 2.328 83 V HA 0.399 4.520 4.120 0.002 0.000 0.278 83 V C -0.354 175.611 176.094 -0.215 0.000 1.021 83 V CA -0.413 61.737 62.300 -0.249 0.000 0.838 83 V CB 0.874 32.482 31.823 -0.357 0.000 0.999 83 V HN 0.633 nan 8.190 nan 0.000 0.447 84 F N 3.825 123.642 119.950 -0.222 0.000 2.445 84 F HA 0.407 4.935 4.527 0.002 0.000 0.359 84 F C 0.687 176.383 175.800 -0.173 0.000 1.101 84 F CA -0.162 57.744 58.000 -0.157 0.000 1.177 84 F CB 0.558 39.457 39.000 -0.168 0.000 1.110 84 F HN 0.385 nan 8.300 nan 0.000 0.522 85 C N 2.718 121.921 119.300 -0.162 0.000 2.507 85 C HA 0.911 5.372 4.460 0.002 0.000 0.319 85 C C 0.257 175.239 174.990 -0.013 0.000 1.208 85 C CA -0.988 57.981 59.018 -0.083 0.000 1.619 85 C CB 0.813 28.449 27.740 -0.173 0.000 2.230 85 C HN 0.942 nan 8.230 nan 0.000 0.492 86 A N 2.091 124.988 122.820 0.129 0.000 2.330 86 A HA 0.712 5.033 4.320 0.002 0.000 0.329 86 A C -0.503 177.209 177.584 0.214 0.000 1.135 86 A CA -0.595 51.535 52.037 0.155 0.000 0.817 86 A CB 0.601 19.669 19.000 0.114 0.000 1.269 86 A HN 0.882 nan 8.150 nan 0.000 0.469 87 K N 0.264 120.694 120.400 0.049 0.000 2.295 87 K HA 0.227 4.548 4.320 0.002 0.000 0.270 87 K C 1.091 177.584 176.600 -0.178 0.000 1.011 87 K CA 0.643 56.771 56.287 -0.266 0.000 0.953 87 K CB 0.615 32.836 32.500 -0.464 0.000 0.956 87 K HN 0.826 nan 8.250 nan 0.000 0.477 88 T N -1.463 112.952 114.554 -0.233 0.000 3.067 88 T HA 0.211 4.562 4.350 0.002 0.000 0.257 88 T C 0.419 175.060 174.700 -0.098 0.000 1.105 88 T CA -0.072 61.956 62.100 -0.120 0.000 1.104 88 T CB 0.272 69.073 68.868 -0.111 0.000 0.925 88 T HN 0.532 nan 8.240 nan 0.000 0.498 89 A N 0.815 123.549 122.820 -0.144 0.000 2.566 89 A HA 0.708 5.030 4.320 0.002 0.000 0.297 89 A C -1.060 176.469 177.584 -0.092 0.000 1.059 89 A CA -0.976 51.013 52.037 -0.079 0.000 0.691 89 A CB 1.299 20.258 19.000 -0.069 0.000 1.282 89 A HN 0.226 nan 8.150 nan 0.000 0.401 90 M N 3.657 123.258 119.600 0.002 0.000 2.151 90 M HA 0.310 4.791 4.480 0.002 0.000 0.349 90 M C -0.488 175.851 176.300 0.065 0.000 1.284 90 M CA -0.943 54.387 55.300 0.049 0.000 1.173 90 M CB -0.283 32.431 32.600 0.189 0.000 1.469 90 M HN 0.685 nan 8.290 nan 0.000 0.439 91 D N 2.621 123.053 120.400 0.052 0.000 2.253 91 D HA 0.156 4.798 4.640 0.002 0.000 0.249 91 D C -0.251 176.132 176.300 0.138 0.000 1.049 91 D CA -0.424 53.620 54.000 0.073 0.000 0.929 91 D CB 0.890 41.714 40.800 0.040 0.000 1.176 91 D HN 0.486 nan 8.370 nan 0.000 0.437 92 D N 0.951 121.419 120.400 0.114 0.000 2.178 92 D HA -0.143 4.498 4.640 0.002 0.000 0.201 92 D C 1.938 178.328 176.300 0.150 0.000 0.980 92 D CA 1.412 55.492 54.000 0.133 0.000 0.842 92 D CB -0.206 40.657 40.800 0.104 0.000 0.948 92 D HN 0.616 nan 8.370 nan 0.000 0.472 93 A N 1.205 124.108 122.820 0.138 0.000 1.892 93 A HA -0.205 4.117 4.320 0.002 0.000 0.218 93 A C 2.161 179.854 177.584 0.182 0.000 1.188 93 A CA 1.262 53.381 52.037 0.136 0.000 0.631 93 A CB -1.218 17.858 19.000 0.127 0.000 0.822 93 A HN 0.446 nan 8.150 nan 0.000 0.447 94 W N 0.492 121.806 121.300 0.022 0.000 2.381 94 W HA -0.126 4.535 4.660 0.002 0.000 0.301 94 W C 1.727 178.270 176.519 0.041 0.000 1.205 94 W CA 1.520 58.877 57.345 0.019 0.000 1.285 94 W CB -0.247 29.209 29.460 -0.008 0.000 1.133 94 W HN 0.316 nan 8.180 nan 0.000 0.521 95 L N 0.484 121.831 121.223 0.206 0.000 2.127 95 L HA -0.241 4.100 4.340 0.002 0.000 0.211 95 L C 2.364 179.297 176.870 0.104 0.000 1.089 95 L CA 1.452 56.380 54.840 0.146 0.000 0.757 95 L CB -0.808 41.372 42.059 0.201 0.000 0.899 95 L HN -0.092 nan 8.230 nan 0.000 0.434 96 E N 0.062 120.315 120.200 0.087 0.000 2.047 96 E HA -0.144 4.208 4.350 0.002 0.000 0.191 96 E C 2.342 178.906 176.600 -0.059 0.000 0.987 96 E CA 0.899 57.315 56.400 0.025 0.000 0.799 96 E CB 0.026 29.735 29.700 0.014 0.000 0.752 96 E HN 0.121 nan 8.360 nan 0.000 0.449 97 R N 0.005 120.422 120.500 -0.140 0.000 2.096 97 R HA -0.127 4.215 4.340 0.002 0.000 0.240 97 R C 2.292 178.433 176.300 -0.265 0.000 1.139 97 R CA 1.373 57.325 56.100 -0.247 0.000 0.952 97 R CB -0.887 29.138 30.300 -0.458 0.000 0.854 97 R HN 0.181 nan 8.270 nan 0.000 0.436 98 V N 0.276 120.000 119.914 -0.316 0.000 2.255 98 V HA -0.207 3.914 4.120 0.002 0.000 0.247 98 V C 2.429 178.497 176.094 -0.043 0.000 1.051 98 V CA 1.791 63.962 62.300 -0.216 0.000 1.018 98 V CB -0.649 31.067 31.823 -0.177 0.000 0.641 98 V HN 0.145 nan 8.190 nan 0.000 0.445 99 V N 0.165 120.103 119.914 0.040 0.000 2.427 99 V HA -0.226 3.896 4.120 0.002 0.000 0.248 99 V C 2.188 178.369 176.094 0.146 0.000 1.051 99 V CA 2.344 64.737 62.300 0.155 0.000 1.048 99 V CB -0.489 31.426 31.823 0.153 0.000 0.666 99 V HN 0.607 nan 8.190 nan 0.000 0.456 100 D N -0.797 119.623 120.400 0.034 0.000 2.178 100 D HA -0.157 4.484 4.640 0.002 0.000 0.202 100 D C 2.074 178.391 176.300 0.027 0.000 0.974 100 D CA 1.280 55.296 54.000 0.025 0.000 0.841 100 D CB -0.097 40.688 40.800 -0.025 0.000 0.953 100 D HN 0.500 nan 8.370 nan 0.000 0.478 101 Q N 1.161 120.953 119.800 -0.014 0.000 2.083 101 Q HA -0.096 4.245 4.340 0.002 0.000 0.198 101 Q C 1.763 177.751 176.000 -0.019 0.000 0.969 101 Q CA 1.289 57.072 55.803 -0.033 0.000 0.838 101 Q CB -0.064 28.624 28.738 -0.083 0.000 0.900 101 Q HN 0.261 nan 8.270 nan 0.000 0.436 102 E N 0.037 120.238 120.200 0.001 0.000 2.153 102 E HA -0.220 4.131 4.350 0.002 0.000 0.194 102 E C 1.767 178.279 176.600 -0.147 0.000 0.988 102 E CA 1.108 57.451 56.400 -0.094 0.000 0.811 102 E CB -0.016 29.627 29.700 -0.094 0.000 0.746 102 E HN 0.537 nan 8.360 nan 0.000 0.466 103 E N 0.524 120.805 120.200 0.135 0.000 2.072 103 E HA -0.145 4.206 4.350 0.002 0.000 0.190 103 E C 2.052 178.694 176.600 0.070 0.000 0.982 103 E CA 0.798 57.338 56.400 0.233 0.000 0.803 103 E CB -0.008 29.886 29.700 0.324 0.000 0.755 103 E HN 0.170 nan 8.360 nan 0.000 0.453 104 A N 1.322 124.166 122.820 0.040 0.000 1.933 104 A HA -0.179 4.142 4.320 0.002 0.000 0.218 104 A C 1.686 179.266 177.584 -0.006 0.000 1.175 104 A CA 1.707 53.753 52.037 0.015 0.000 0.628 104 A CB -0.343 18.660 19.000 0.007 0.000 0.814 104 A HN 0.237 nan 8.150 nan 0.000 0.444 105 D N -1.017 119.365 120.400 -0.031 0.000 2.363 105 D HA 0.197 4.839 4.640 0.002 0.000 0.226 105 D C 1.271 177.534 176.300 -0.063 0.000 1.020 105 D CA 1.113 55.088 54.000 -0.042 0.000 0.892 105 D CB -0.130 40.641 40.800 -0.049 0.000 0.900 105 D HN 0.623 nan 8.370 nan 0.000 0.531 106 G N 1.520 110.277 108.800 -0.072 0.000 2.171 106 G HA2 -0.346 3.615 3.960 0.002 0.000 0.238 106 G HA3 -0.346 3.615 3.960 0.002 0.000 0.238 106 G C 0.958 175.769 174.900 -0.149 0.000 1.039 106 G CA -0.100 44.957 45.100 -0.071 0.000 0.759 106 G HN 0.333 nan 8.290 nan 0.000 0.501 107 R N -1.300 118.994 120.500 -0.342 0.000 2.310 107 R HA 0.284 4.625 4.340 0.002 0.000 0.202 107 R C -0.078 175.871 176.300 -0.584 0.000 0.933 107 R CA 0.454 56.246 56.100 -0.512 0.000 1.054 107 R CB 0.156 30.033 30.300 -0.706 0.000 0.985 107 R HN 0.354 nan 8.270 nan 0.000 0.489 108 F N 0.729 120.688 119.950 0.015 0.000 2.520 108 F HA 0.211 4.739 4.527 0.001 0.000 0.322 108 F C 1.098 176.905 175.800 0.012 0.000 1.103 108 F CA -1.812 56.197 58.000 0.014 0.000 0.926 108 F CB 1.095 40.103 39.000 0.013 0.000 1.154 108 F HN -0.118 nan 8.300 nan 0.000 0.453 109 N N -0.064 118.758 118.700 0.203 0.000 2.392 109 N HA -0.000 4.741 4.740 0.002 0.000 0.177 109 N C 0.060 175.627 175.510 0.094 0.000 1.066 109 N CA 0.573 53.691 53.050 0.112 0.000 0.895 109 N CB 0.275 38.809 38.487 0.079 0.000 0.988 109 N HN 0.656 nan 8.380 nan 0.000 0.457 110 T N -4.108 110.508 114.554 0.104 0.000 2.843 110 T HA 0.433 4.784 4.350 0.002 0.000 0.302 110 T C -2.599 172.112 174.700 0.019 0.000 1.232 110 T CA -1.334 60.797 62.100 0.052 0.000 1.009 110 T CB 2.364 71.251 68.868 0.031 0.000 1.254 110 T HN -0.373 nan 8.240 nan 0.000 0.504 111 P HA 0.031 nan 4.420 nan 0.000 0.219 111 P C 1.074 178.319 177.300 -0.092 0.000 1.150 111 P CA 0.899 63.966 63.100 -0.055 0.000 0.814 111 P CB 0.092 31.771 31.700 -0.036 0.000 0.787 112 E N -0.179 119.989 120.200 -0.053 0.000 2.110 112 E HA -0.140 4.211 4.350 0.002 0.000 0.193 112 E C 2.079 178.633 176.600 -0.075 0.000 0.988 112 E CA 1.471 57.840 56.400 -0.051 0.000 0.804 112 E CB -1.210 28.478 29.700 -0.021 0.000 0.745 112 E HN 0.158 nan 8.360 nan 0.000 0.458 113 A N 1.000 123.779 122.820 -0.067 0.000 1.902 113 A HA -0.229 4.092 4.320 0.002 0.000 0.217 113 A C 2.099 179.488 177.584 -0.325 0.000 1.181 113 A CA 1.769 53.773 52.037 -0.056 0.000 0.623 113 A CB -0.422 18.639 19.000 0.103 0.000 0.818 113 A HN 0.168 nan 8.150 nan 0.000 0.443 114 K N -0.287 119.731 120.400 -0.638 0.000 2.057 114 K HA -0.070 4.251 4.320 0.002 0.000 0.207 114 K C 2.148 178.436 176.600 -0.520 0.000 1.049 114 K CA 1.191 56.755 56.287 -1.206 0.000 0.931 114 K CB -0.330 31.642 32.500 -0.881 0.000 0.714 114 K HN 0.348 nan 8.250 nan 0.000 0.440 115 A N 1.096 123.757 122.820 -0.264 0.000 1.902 115 A HA -0.106 4.215 4.320 0.002 0.000 0.217 115 A C 2.321 179.888 177.584 -0.028 0.000 1.181 115 A CA 1.862 53.844 52.037 -0.093 0.000 0.623 115 A CB -0.778 18.185 19.000 -0.061 0.000 0.818 115 A HN 0.490 nan 8.150 nan 0.000 0.443 116 A N 0.240 123.025 122.820 -0.059 0.000 1.933 116 A HA -0.219 4.102 4.320 0.002 0.000 0.218 116 A C 2.087 179.684 177.584 0.022 0.000 1.175 116 A CA 1.772 53.803 52.037 -0.010 0.000 0.628 116 A CB -0.679 18.319 19.000 -0.003 0.000 0.814 116 A HN 0.657 nan 8.150 nan 0.000 0.444 117 N N -0.922 117.776 118.700 -0.003 0.000 2.142 117 N HA -0.230 4.511 4.740 0.002 0.000 0.186 117 N C 1.767 177.349 175.510 0.119 0.000 1.023 117 N CA 1.851 54.958 53.050 0.095 0.000 0.852 117 N CB -0.372 38.218 38.487 0.173 0.000 0.998 117 N HN 0.666 nan 8.380 nan 0.000 0.424 118 H N 1.259 120.311 119.070 -0.030 0.000 2.321 118 H HA 0.003 4.560 4.556 0.002 0.000 0.300 118 H C 2.250 177.609 175.328 0.052 0.000 1.087 118 H CA 1.936 57.989 56.048 0.009 0.000 1.319 118 H CB -0.137 29.601 29.762 -0.041 0.000 1.379 118 H HN 0.102 nan 8.280 nan 0.000 0.501 119 K N -0.444 119.954 120.400 -0.003 0.000 2.063 119 K HA -0.121 4.200 4.320 0.002 0.000 0.208 119 K C 2.373 178.983 176.600 0.017 0.000 1.048 119 K CA 1.314 57.580 56.287 -0.036 0.000 0.928 119 K CB -0.543 31.965 32.500 0.013 0.000 0.713 119 K HN 0.460 nan 8.250 nan 0.000 0.442 120 G N 1.008 109.848 108.800 0.067 0.000 2.418 120 G HA2 -0.291 3.670 3.960 0.002 0.000 0.217 120 G HA3 -0.291 3.670 3.960 0.002 0.000 0.217 120 G C 1.559 176.634 174.900 0.291 0.000 1.158 120 G CA 0.866 46.057 45.100 0.152 0.000 0.771 120 G HN 0.332 nan 8.290 nan 0.000 0.545 121 R N -0.242 120.382 120.500 0.207 0.000 2.075 121 R HA -0.057 4.284 4.340 0.002 0.000 0.232 121 R C 2.597 179.015 176.300 0.196 0.000 1.126 121 R CA 1.806 58.053 56.100 0.246 0.000 0.963 121 R CB -0.511 29.889 30.300 0.166 0.000 0.858 121 R HN 0.303 nan 8.270 nan 0.000 0.435 122 T N 0.186 114.750 114.554 0.017 0.000 2.788 122 T HA -0.209 4.142 4.350 0.002 0.000 0.268 122 T C 1.288 176.001 174.700 0.022 0.000 1.044 122 T CA 1.552 63.629 62.100 -0.039 0.000 1.139 122 T CB -0.444 68.317 68.868 -0.178 0.000 0.867 122 T HN 0.410 nan 8.240 nan 0.000 0.454 123 Y N 0.951 121.210 120.300 -0.068 0.000 2.128 123 Y HA -0.155 4.397 4.550 0.004 0.000 0.284 123 Y C 1.837 177.590 175.900 -0.245 0.000 1.154 123 Y CA 1.195 59.193 58.100 -0.170 0.000 1.149 123 Y CB -0.587 37.736 38.460 -0.229 0.000 0.976 123 Y HN 0.175 nan 8.280 nan 0.000 0.505 124 F N -0.011 119.987 119.950 0.079 0.000 2.146 124 F HA -0.102 4.425 4.527 0.001 0.000 0.298 124 F C 2.615 178.220 175.800 -0.325 0.000 1.096 124 F CA 1.329 59.261 58.000 -0.113 0.000 1.275 124 F CB -1.078 37.975 39.000 0.088 0.000 1.008 124 F HN 0.176 nan 8.300 nan 0.000 0.480 125 A N 0.023 122.870 122.820 0.045 0.000 1.865 125 A HA -0.214 4.107 4.320 0.002 0.000 0.217 125 A C 1.996 179.524 177.584 -0.093 0.000 1.191 125 A CA 2.191 54.243 52.037 0.025 0.000 0.623 125 A CB -0.891 18.207 19.000 0.163 0.000 0.826 125 A HN 0.283 nan 8.150 nan 0.000 0.444 126 D N -0.886 119.422 120.400 -0.153 0.000 2.178 126 D HA -0.134 4.507 4.640 0.002 0.000 0.202 126 D C 1.855 177.968 176.300 -0.312 0.000 0.974 126 D CA 1.328 55.211 54.000 -0.194 0.000 0.841 126 D CB -0.347 40.336 40.800 -0.195 0.000 0.953 126 D HN 0.560 nan 8.370 nan 0.000 0.478 127 M N 0.057 119.351 119.600 -0.509 0.000 2.149 127 M HA -0.211 4.270 4.480 0.002 0.000 0.261 127 M C 1.740 177.694 176.300 -0.576 0.000 1.064 127 M CA 1.590 56.508 55.300 -0.636 0.000 1.102 127 M CB 0.079 32.158 32.600 -0.869 0.000 1.369 127 M HN 0.061 nan 8.290 nan 0.000 0.408 128 H N -0.593 118.261 119.070 -0.360 0.000 2.399 128 H HA 0.095 4.652 4.556 0.002 0.000 0.300 128 H C 2.129 177.381 175.328 -0.127 0.000 1.048 128 H CA 1.090 56.978 56.048 -0.267 0.000 1.370 128 H CB -0.125 29.398 29.762 -0.400 0.000 1.428 128 H HN 0.458 nan 8.280 nan 0.000 0.534 129 R N 0.327 120.831 120.500 0.007 0.000 2.062 129 R HA -0.037 4.304 4.340 0.002 0.000 0.229 129 R C 2.292 178.575 176.300 -0.028 0.000 1.128 129 R CA 1.213 57.322 56.100 0.015 0.000 0.960 129 R CB 0.029 30.342 30.300 0.021 0.000 0.855 129 R HN 0.044 nan 8.270 nan 0.000 0.432 130 V N 0.898 120.766 119.914 -0.077 0.000 2.391 130 V HA -0.113 4.008 4.120 0.002 0.000 0.237 130 V C 1.597 177.633 176.094 -0.097 0.000 1.046 130 V CA 1.470 63.720 62.300 -0.083 0.000 1.053 130 V CB -0.368 31.395 31.823 -0.101 0.000 0.704 130 V HN 0.160 nan 8.190 nan 0.000 0.475 131 D N 0.843 121.154 120.400 -0.148 0.000 2.081 131 D HA -0.107 4.534 4.640 0.002 0.000 0.194 131 D C 2.086 178.317 176.300 -0.115 0.000 0.986 131 D CA 1.491 55.403 54.000 -0.147 0.000 0.837 131 D CB -0.342 40.331 40.800 -0.211 0.000 0.985 131 D HN 0.262 nan 8.370 nan 0.000 0.448 132 L N -0.001 121.142 121.223 -0.134 0.000 2.313 132 L HA -0.009 4.333 4.340 0.002 0.000 0.214 132 L C 0.322 177.181 176.870 -0.018 0.000 1.119 132 L CA 0.242 55.038 54.840 -0.074 0.000 0.809 132 L CB -0.166 41.846 42.059 -0.078 0.000 0.933 132 L HN -0.037 nan 8.230 nan 0.000 0.449 133 K N 1.600 121.991 120.400 -0.014 0.000 3.150 133 K HA -0.193 4.128 4.320 0.002 0.000 0.267 133 K C -0.127 176.501 176.600 0.047 0.000 1.028 133 K CA 1.093 57.387 56.287 0.012 0.000 0.753 133 K CB -1.718 30.782 32.500 -0.000 0.000 1.288 133 K HN 0.679 nan 8.250 nan 0.000 0.473 134 D N -1.134 119.321 120.400 0.092 0.000 2.692 134 D HA -0.006 4.635 4.640 0.002 0.000 0.290 134 D C 0.645 177.049 176.300 0.173 0.000 1.455 134 D CA -0.049 54.025 54.000 0.123 0.000 0.796 134 D CB 0.093 40.976 40.800 0.137 0.000 1.131 134 D HN 0.159 nan 8.370 nan 0.000 0.467 135 D N 1.485 121.994 120.400 0.182 0.000 2.263 135 D HA -0.241 4.400 4.640 0.002 0.000 0.208 135 D C 1.158 177.578 176.300 0.201 0.000 0.971 135 D CA 1.046 55.206 54.000 0.266 0.000 0.867 135 D CB -0.123 40.826 40.800 0.248 0.000 0.929 135 D HN 0.361 nan 8.370 nan 0.000 0.492 136 D N 0.719 121.188 120.400 0.116 0.000 2.117 136 D HA -0.212 4.429 4.640 0.002 0.000 0.198 136 D C 1.865 178.211 176.300 0.077 0.000 0.982 136 D CA 1.027 55.069 54.000 0.069 0.000 0.828 136 D CB -0.546 40.281 40.800 0.045 0.000 0.967 136 D HN 0.110 nan 8.370 nan 0.000 0.464 137 Q N -0.668 119.190 119.800 0.098 0.000 2.172 137 Q HA -0.046 4.295 4.340 0.002 0.000 0.200 137 Q C 1.937 178.005 176.000 0.113 0.000 0.964 137 Q CA 0.606 56.463 55.803 0.090 0.000 0.855 137 Q CB -0.659 28.130 28.738 0.084 0.000 0.918 137 Q HN 0.513 nan 8.270 nan 0.000 0.444 138 W N 1.491 122.725 121.300 -0.110 0.000 2.355 138 W HA -0.135 4.526 4.660 0.002 0.000 0.309 138 W C 1.861 178.310 176.519 -0.116 0.000 1.206 138 W CA 1.564 58.772 57.345 -0.228 0.000 1.284 138 W CB -0.356 28.730 29.460 -0.624 0.000 1.145 138 W HN 0.061 nan 8.180 nan 0.000 0.502 139 M N 0.159 119.646 119.600 -0.188 0.000 2.175 139 M HA -0.093 4.388 4.480 0.002 0.000 0.264 139 M C 2.330 178.569 176.300 -0.103 0.000 1.063 139 M CA 1.760 56.869 55.300 -0.319 0.000 1.119 139 M CB -0.930 31.548 32.600 -0.204 0.000 1.377 139 M HN 0.098 nan 8.290 nan 0.000 0.415 140 A N 0.864 123.693 122.820 0.015 0.000 1.933 140 A HA -0.177 4.144 4.320 0.002 0.000 0.218 140 A C 2.100 179.803 177.584 0.199 0.000 1.175 140 A CA 1.692 53.811 52.037 0.136 0.000 0.628 140 A CB -0.503 18.584 19.000 0.144 0.000 0.814 140 A HN 0.438 nan 8.150 nan 0.000 0.444 141 K N -0.629 119.821 120.400 0.083 0.000 2.097 141 K HA -0.135 4.186 4.320 0.002 0.000 0.205 141 K C 2.194 178.866 176.600 0.120 0.000 1.050 141 K CA 1.315 57.657 56.287 0.092 0.000 0.938 141 K CB -0.117 32.411 32.500 0.048 0.000 0.718 141 K HN 0.412 nan 8.250 nan 0.000 0.442 142 Q N 0.411 120.221 119.800 0.015 0.000 2.124 142 Q HA -0.102 4.239 4.340 0.002 0.000 0.202 142 Q C 2.275 178.484 176.000 0.349 0.000 0.977 142 Q CA 1.081 56.938 55.803 0.089 0.000 0.850 142 Q CB -0.464 28.189 28.738 -0.142 0.000 0.901 142 Q HN 0.153 nan 8.270 nan 0.000 0.429 143 V N 0.110 120.227 119.914 0.338 0.000 2.307 143 V HA -0.249 3.872 4.120 0.002 0.000 0.245 143 V C 1.966 178.176 176.094 0.193 0.000 1.045 143 V CA 1.571 64.092 62.300 0.368 0.000 1.024 143 V CB -0.778 31.212 31.823 0.278 0.000 0.651 143 V HN 0.217 nan 8.190 nan 0.000 0.449 144 Y N -0.296 120.054 120.300 0.083 0.000 2.224 144 Y HA -0.214 4.337 4.550 0.002 0.000 0.289 144 Y C 2.290 178.196 175.900 0.010 0.000 1.146 144 Y CA 1.787 59.888 58.100 0.001 0.000 1.182 144 Y CB -0.290 38.174 38.460 0.007 0.000 0.983 144 Y HN 0.152 nan 8.280 nan 0.000 0.524 145 L N 0.005 121.357 121.223 0.215 0.000 2.046 145 L HA -0.264 4.077 4.340 0.002 0.000 0.208 145 L C 2.412 179.356 176.870 0.123 0.000 1.077 145 L CA 1.612 56.549 54.840 0.160 0.000 0.747 145 L CB -0.452 41.712 42.059 0.175 0.000 0.896 145 L HN 0.244 nan 8.230 nan 0.000 0.432 146 N N -0.196 118.588 118.700 0.141 0.000 2.120 146 N HA -0.172 4.569 4.740 0.002 0.000 0.188 146 N C 1.741 177.276 175.510 0.041 0.000 1.024 146 N CA 1.862 54.945 53.050 0.055 0.000 0.852 146 N CB -0.132 38.304 38.487 -0.085 0.000 1.003 146 N HN 0.267 nan 8.380 nan 0.000 0.424 147 V N 0.777 120.589 119.914 -0.170 0.000 2.287 147 V HA -0.172 3.949 4.120 0.002 0.000 0.248 147 V C 2.541 178.554 176.094 -0.135 0.000 1.053 147 V CA 2.012 64.014 62.300 -0.496 0.000 1.027 147 V CB -1.291 30.072 31.823 -0.766 0.000 0.646 147 V HN 0.436 nan 8.190 nan 0.000 0.447 148 G N -0.166 108.605 108.800 -0.049 0.000 2.440 148 G HA2 -0.371 3.590 3.960 0.002 0.000 0.218 148 G HA3 -0.371 3.590 3.960 0.002 0.000 0.218 148 G C 1.424 176.338 174.900 0.023 0.000 1.154 148 G CA 1.271 46.373 45.100 0.003 0.000 0.767 148 G HN 0.596 nan 8.290 nan 0.000 0.552 149 N N -0.498 118.233 118.700 0.051 0.000 2.120 149 N HA -0.123 4.618 4.740 0.002 0.000 0.188 149 N C 1.863 177.412 175.510 0.065 0.000 1.024 149 N CA 1.251 54.334 53.050 0.056 0.000 0.852 149 N CB -0.331 38.201 38.487 0.074 0.000 1.003 149 N HN 0.239 nan 8.380 nan 0.000 0.424 150 F N 1.011 120.925 119.950 -0.060 0.000 2.075 150 F HA -0.049 4.479 4.527 0.002 0.000 0.297 150 F C 1.837 177.597 175.800 -0.066 0.000 1.113 150 F CA 1.312 59.280 58.000 -0.053 0.000 1.218 150 F CB -0.432 38.592 39.000 0.039 0.000 0.984 150 F HN 0.069 nan 8.300 nan 0.000 0.472 151 L N -0.554 120.646 121.223 -0.038 0.000 2.042 151 L HA -0.230 4.111 4.340 0.002 0.000 0.210 151 L C 2.408 179.175 176.870 -0.172 0.000 1.076 151 L CA 1.050 55.806 54.840 -0.139 0.000 0.749 151 L CB -0.863 41.160 42.059 -0.061 0.000 0.893 151 L HN 0.264 nan 8.230 nan 0.000 0.432 152 L N 0.074 121.229 121.223 -0.114 0.000 2.109 152 L HA -0.015 4.326 4.340 0.002 0.000 0.207 152 L C 2.335 179.123 176.870 -0.135 0.000 1.086 152 L CA 1.899 56.680 54.840 -0.098 0.000 0.760 152 L CB -0.979 41.048 42.059 -0.054 0.000 0.910 152 L HN 0.115 nan 8.230 nan 0.000 0.437 153 G N -0.661 108.036 108.800 -0.172 0.000 2.433 153 G HA2 -0.229 3.732 3.960 0.002 0.000 0.216 153 G HA3 -0.229 3.732 3.960 0.002 0.000 0.216 153 G C 1.582 176.322 174.900 -0.267 0.000 1.186 153 G CA 1.533 46.515 45.100 -0.197 0.000 0.779 153 G HN 0.444 nan 8.290 nan 0.000 0.543 154 V N -0.331 119.324 119.914 -0.432 0.000 2.407 154 V HA 0.067 4.188 4.120 0.002 0.000 0.248 154 V C 2.736 178.688 176.094 -0.238 0.000 1.055 154 V CA 1.988 64.046 62.300 -0.404 0.000 1.049 154 V CB -1.299 30.177 31.823 -0.580 0.000 0.662 154 V HN 0.298 nan 8.190 nan 0.000 0.455 155 G N 0.320 108.999 108.800 -0.202 0.000 2.421 155 G HA2 -0.152 3.809 3.960 0.002 0.000 0.216 155 G HA3 -0.152 3.809 3.960 0.002 0.000 0.216 155 G C 1.682 176.525 174.900 -0.095 0.000 1.171 155 G CA 1.116 46.141 45.100 -0.126 0.000 0.775 155 G HN 0.925 nan 8.290 nan 0.000 0.543 156 A N 0.031 122.790 122.820 -0.102 0.000 2.172 156 A HA 0.222 4.543 4.320 0.002 0.000 0.216 156 A C 2.246 179.786 177.584 -0.074 0.000 1.154 156 A CA 1.167 53.158 52.037 -0.076 0.000 0.701 156 A CB -0.276 18.679 19.000 -0.075 0.000 0.789 156 A HN 0.416 nan 8.150 nan 0.000 0.465 157 M N -1.682 117.860 119.600 -0.096 0.000 2.502 157 M HA 0.174 4.655 4.480 0.002 0.000 0.243 157 M C 1.350 177.622 176.300 -0.047 0.000 1.130 157 M CA 0.803 56.053 55.300 -0.083 0.000 1.055 157 M CB 0.370 32.898 32.600 -0.120 0.000 1.457 157 M HN 0.591 nan 8.290 nan 0.000 0.488 158 G N 1.396 110.174 108.800 -0.038 0.000 2.143 158 G HA2 -0.225 3.736 3.960 0.002 0.000 0.249 158 G HA3 -0.225 3.736 3.960 0.002 0.000 0.249 158 G C -0.036 174.881 174.900 0.027 0.000 0.981 158 G CA -0.198 44.908 45.100 0.010 0.000 0.665 158 G HN 0.383 nan 8.290 nan 0.000 0.528 159 L N 0.339 121.529 121.223 -0.054 0.000 2.375 159 L HA 0.583 4.924 4.340 0.002 0.000 0.268 159 L C -0.042 176.775 176.870 -0.089 0.000 1.058 159 L CA -1.045 53.723 54.840 -0.120 0.000 0.803 159 L CB 0.910 42.852 42.059 -0.196 0.000 1.212 159 L HN -0.007 nan 8.230 nan 0.000 0.451 160 D N 0.555 120.918 120.400 -0.062 0.000 2.217 160 D HA 0.755 5.397 4.640 0.002 0.000 0.248 160 D C -0.613 175.733 176.300 0.077 0.000 1.008 160 D CA -0.063 53.919 54.000 -0.031 0.000 0.914 160 D CB 2.320 43.123 40.800 0.006 0.000 1.182 160 D HN 0.619 nan 8.370 nan 0.000 0.451 161 A N 0.320 123.149 122.820 0.015 0.000 2.566 161 A HA 0.617 4.938 4.320 0.002 0.000 0.290 161 A C -1.816 175.810 177.584 0.070 0.000 1.071 161 A CA -0.645 51.492 52.037 0.167 0.000 0.658 161 A CB 1.696 20.725 19.000 0.048 0.000 1.285 161 A HN 0.349 nan 8.150 nan 0.000 0.427 162 V N 1.618 121.625 119.914 0.155 0.000 2.697 162 V HA 0.681 4.803 4.120 0.002 0.000 0.300 162 V C -2.902 173.226 176.094 0.057 0.000 1.115 162 V CA -1.724 60.615 62.300 0.065 0.000 0.912 162 V CB 2.623 34.502 31.823 0.094 0.000 1.024 162 V HN 0.789 nan 8.190 nan 0.000 0.431 163 P HA 0.442 nan 4.420 nan 0.000 0.280 163 P C -0.896 176.410 177.300 0.010 0.000 1.244 163 P CA -0.038 63.046 63.100 -0.026 0.000 0.784 163 P CB 1.137 32.801 31.700 -0.061 0.000 0.913 164 I N 2.643 123.217 120.570 0.006 0.000 2.447 164 I HA 0.244 4.415 4.170 0.002 0.000 0.287 164 I C 1.102 177.333 176.117 0.189 0.000 1.023 164 I CA -0.269 61.075 61.300 0.075 0.000 1.083 164 I CB 2.345 40.377 38.000 0.054 0.000 1.245 164 I HN 0.321 nan 8.210 nan 0.000 0.434 165 E N 3.563 123.870 120.200 0.178 0.000 2.473 165 E HA 0.117 4.468 4.350 0.002 0.000 0.204 165 E C 1.306 177.870 176.600 -0.061 0.000 0.994 165 E CA -0.166 56.330 56.400 0.159 0.000 0.945 165 E CB 0.722 30.478 29.700 0.092 0.000 0.990 165 E HN 0.798 nan 8.360 nan 0.000 0.493 166 G N 1.923 110.702 108.800 -0.034 0.000 3.213 166 G HA2 0.300 4.261 3.960 0.002 0.000 0.263 166 G HA3 0.300 4.261 3.960 0.002 0.000 0.263 166 G C -0.467 174.067 174.900 -0.609 0.000 0.829 166 G CA -0.000 44.879 45.100 -0.367 0.000 1.983 166 G HN 0.104 nan 8.290 nan 0.000 0.616 167 F N -1.245 118.080 119.950 -1.041 0.000 2.686 167 F HA 0.554 5.082 4.527 0.002 0.000 0.311 167 F C -1.305 174.262 175.800 -0.389 0.000 1.128 167 F CA -2.229 55.436 58.000 -0.559 0.000 0.946 167 F CB 1.475 40.369 39.000 -0.176 0.000 1.336 167 F HN -0.001 nan 8.300 nan 0.000 0.457 168 D N 1.755 122.188 120.400 0.055 0.000 2.380 168 D HA 0.405 5.046 4.640 0.002 0.000 0.230 168 D C 0.892 177.239 176.300 0.078 0.000 1.154 168 D CA 0.308 54.351 54.000 0.071 0.000 0.859 168 D CB 1.829 42.770 40.800 0.236 0.000 1.045 168 D HN 0.843 nan 8.370 nan 0.000 0.495 169 A N 3.869 126.599 122.820 -0.150 0.000 1.969 169 A HA -0.036 4.285 4.320 0.002 0.000 0.218 169 A C 2.082 179.745 177.584 0.132 0.000 1.169 169 A CA 1.554 53.638 52.037 0.077 0.000 0.635 169 A CB -0.234 18.736 19.000 -0.049 0.000 0.810 169 A HN 0.620 nan 8.150 nan 0.000 0.445 170 A N 0.131 122.999 122.820 0.079 0.000 1.902 170 A HA -0.093 4.228 4.320 0.002 0.000 0.217 170 A C 2.104 179.752 177.584 0.106 0.000 1.181 170 A CA 1.542 53.628 52.037 0.082 0.000 0.623 170 A CB -0.560 18.476 19.000 0.060 0.000 0.818 170 A HN 0.492 nan 8.150 nan 0.000 0.443 171 I N -1.033 119.612 120.570 0.124 0.000 2.252 171 I HA -0.205 3.966 4.170 0.002 0.000 0.245 171 I C 2.410 178.621 176.117 0.157 0.000 1.102 171 I CA 1.009 62.384 61.300 0.126 0.000 1.385 171 I CB -0.218 37.864 38.000 0.137 0.000 1.064 171 I HN 0.349 nan 8.210 nan 0.000 0.414 172 L N 0.833 122.196 121.223 0.233 0.000 2.056 172 L HA -0.218 4.124 4.340 0.002 0.000 0.207 172 L C 1.898 178.946 176.870 0.297 0.000 1.078 172 L CA 1.997 57.017 54.840 0.299 0.000 0.749 172 L CB -0.816 41.456 42.059 0.355 0.000 0.901 172 L HN 0.156 nan 8.230 nan 0.000 0.433 173 D N -0.338 120.197 120.400 0.225 0.000 2.117 173 D HA -0.188 4.453 4.640 0.002 0.000 0.197 173 D C 2.113 178.503 176.300 0.150 0.000 0.987 173 D CA 1.415 55.527 54.000 0.185 0.000 0.829 173 D CB 0.014 40.896 40.800 0.136 0.000 0.961 173 D HN 0.497 nan 8.370 nan 0.000 0.460 174 E N 0.177 120.442 120.200 0.108 0.000 2.051 174 E HA -0.198 4.153 4.350 0.002 0.000 0.192 174 E C 1.905 178.517 176.600 0.019 0.000 0.991 174 E CA 0.928 57.363 56.400 0.058 0.000 0.799 174 E CB -0.000 29.725 29.700 0.042 0.000 0.748 174 E HN 0.125 nan 8.360 nan 0.000 0.449 175 E N 0.278 120.476 120.200 -0.003 0.000 2.160 175 E HA -0.164 4.188 4.350 0.002 0.000 0.195 175 E C 0.800 177.167 176.600 -0.387 0.000 0.991 175 E CA 1.170 57.451 56.400 -0.198 0.000 0.810 175 E CB -0.060 29.492 29.700 -0.246 0.000 0.742 175 E HN 0.210 nan 8.360 nan 0.000 0.466 176 F N -0.904 119.059 119.950 0.021 0.000 2.654 176 F HA 0.371 4.899 4.527 0.002 0.000 0.303 176 F C 1.278 177.086 175.800 0.014 0.000 1.099 176 F CA 0.182 58.190 58.000 0.012 0.000 1.270 176 F CB 0.806 39.811 39.000 0.008 0.000 1.024 176 F HN 0.098 nan 8.300 nan 0.000 0.548 177 G N 1.420 110.294 108.800 0.123 0.000 2.390 177 G HA2 -0.308 3.653 3.960 0.002 0.000 0.299 177 G HA3 -0.308 3.653 3.960 0.002 0.000 0.299 177 G C 1.106 176.068 174.900 0.103 0.000 1.002 177 G CA 0.641 45.792 45.100 0.086 0.000 0.979 177 G HN 0.488 nan 8.290 nan 0.000 0.513 178 L N -0.989 120.316 121.223 0.136 0.000 2.056 178 L HA -0.050 4.291 4.340 0.002 0.000 0.207 178 L C 2.988 179.915 176.870 0.095 0.000 1.078 178 L CA 1.611 56.535 54.840 0.142 0.000 0.749 178 L CB -0.508 41.649 42.059 0.162 0.000 0.901 178 L HN 0.224 nan 8.230 nan 0.000 0.433 179 K N 0.892 121.331 120.400 0.065 0.000 2.034 179 K HA -0.244 4.077 4.320 0.002 0.000 0.214 179 K C 1.956 178.551 176.600 -0.009 0.000 1.051 179 K CA 2.016 58.316 56.287 0.022 0.000 0.931 179 K CB -0.102 32.413 32.500 0.025 0.000 0.715 179 K HN 0.310 nan 8.250 nan 0.000 0.446 180 E N 0.371 120.574 120.200 0.005 0.000 2.110 180 E HA -0.120 4.231 4.350 0.002 0.000 0.193 180 E C 1.826 178.408 176.600 -0.029 0.000 0.988 180 E CA 1.273 57.668 56.400 -0.010 0.000 0.804 180 E CB -0.053 29.651 29.700 0.006 0.000 0.745 180 E HN 0.283 nan 8.360 nan 0.000 0.458 181 K N -0.645 119.752 120.400 -0.005 0.000 2.486 181 K HA 0.086 4.407 4.320 0.002 0.000 0.194 181 K C 0.692 177.160 176.600 -0.220 0.000 1.033 181 K CA 0.574 56.855 56.287 -0.011 0.000 1.004 181 K CB 0.207 32.785 32.500 0.130 0.000 0.798 181 K HN 0.275 nan 8.250 nan 0.000 0.495 182 G N 1.089 109.734 108.800 -0.258 0.000 2.165 182 G HA2 -0.231 3.730 3.960 0.002 0.000 0.226 182 G HA3 -0.231 3.730 3.960 0.002 0.000 0.226 182 G C -0.360 174.075 174.900 -0.776 0.000 1.035 182 G CA -0.352 44.456 45.100 -0.487 0.000 0.744 182 G HN 0.148 nan 8.290 nan 0.000 0.501 183 F N -1.047 118.832 119.950 -0.119 0.000 2.613 183 F HA 0.853 5.381 4.527 0.002 0.000 0.314 183 F C 0.279 176.050 175.800 -0.049 0.000 1.075 183 F CA -0.512 57.421 58.000 -0.112 0.000 0.945 183 F CB 2.452 41.365 39.000 -0.145 0.000 1.310 183 F HN 0.098 nan 8.300 nan 0.000 0.467 184 T N 0.547 115.219 114.554 0.196 0.000 2.952 184 T HA 0.491 4.842 4.350 0.002 0.000 0.305 184 T C -1.088 173.700 174.700 0.147 0.000 1.064 184 T CA -0.715 61.469 62.100 0.139 0.000 1.008 184 T CB 0.885 69.811 68.868 0.097 0.000 1.078 184 T HN 0.750 nan 8.240 nan 0.000 0.459 185 S N 4.655 120.456 115.700 0.167 0.000 2.549 185 S HA 0.449 4.920 4.470 0.002 0.000 0.279 185 S C 0.936 175.717 174.600 0.303 0.000 1.321 185 S CA -0.681 57.644 58.200 0.208 0.000 1.054 185 S CB 0.633 63.994 63.200 0.270 0.000 0.899 185 S HN 0.675 nan 8.310 nan 0.000 0.497 186 L N 2.108 123.501 121.223 0.283 0.000 2.586 186 L HA 0.382 4.723 4.340 0.002 0.000 0.204 186 L C -0.462 176.608 176.870 0.333 0.000 1.053 186 L CA 0.016 55.021 54.840 0.275 0.000 0.856 186 L CB 0.292 42.440 42.059 0.149 0.000 1.192 186 L HN 0.506 nan 8.230 nan 0.000 0.484 187 V N 0.373 120.363 119.914 0.127 0.000 2.808 187 V HA 0.399 4.521 4.120 0.002 0.000 0.308 187 V C -0.674 175.322 176.094 -0.163 0.000 1.099 187 V CA -0.693 61.596 62.300 -0.018 0.000 0.920 187 V CB 2.773 34.377 31.823 -0.365 0.000 1.014 187 V HN -0.209 nan 8.190 nan 0.000 0.425 188 V N 4.385 124.105 119.914 -0.323 0.000 2.398 188 V HA 0.547 4.668 4.120 0.002 0.000 0.286 188 V C -0.403 175.613 176.094 -0.129 0.000 1.026 188 V CA -0.510 61.593 62.300 -0.328 0.000 0.868 188 V CB 1.916 33.395 31.823 -0.574 0.000 0.982 188 V HN 0.622 nan 8.190 nan 0.000 0.443 189 V N 7.261 127.158 119.914 -0.028 0.000 2.340 189 V HA 0.340 4.461 4.120 0.002 0.000 0.277 189 V C -2.576 173.540 176.094 0.036 0.000 1.017 189 V CA -1.756 60.573 62.300 0.049 0.000 0.820 189 V CB 1.613 33.548 31.823 0.186 0.000 1.028 189 V HN 0.718 nan 8.190 nan 0.000 0.436 190 P HA 0.335 nan 4.420 nan 0.000 0.276 190 P C -0.745 176.453 177.300 -0.170 0.000 1.230 190 P CA 0.019 62.998 63.100 -0.202 0.000 0.776 190 P CB 1.216 32.709 31.700 -0.344 0.000 0.888 191 V N 2.640 122.425 119.914 -0.215 0.000 2.735 191 V HA 0.911 5.032 4.120 0.002 0.000 0.310 191 V C 0.609 176.609 176.094 -0.157 0.000 1.061 191 V CA 0.020 62.274 62.300 -0.077 0.000 0.913 191 V CB 1.594 33.427 31.823 0.017 0.000 1.005 191 V HN 0.890 nan 8.190 nan 0.000 0.428 192 G N 2.470 111.274 108.800 0.007 0.000 2.552 192 G HA2 0.293 4.254 3.960 0.002 0.000 0.137 192 G HA3 0.293 4.254 3.960 0.002 0.000 0.137 192 G C -1.502 173.341 174.900 -0.094 0.000 1.135 192 G CA -0.558 44.528 45.100 -0.024 0.000 1.047 192 G HN 0.602 nan 8.290 nan 0.000 0.501 193 H N 1.253 120.526 119.070 0.338 0.000 2.609 193 H HA 0.369 4.926 4.556 0.002 0.000 0.344 193 H C -0.181 175.228 175.328 0.135 0.000 1.040 193 H CA -0.391 55.770 56.048 0.187 0.000 1.216 193 H CB 1.307 31.108 29.762 0.066 0.000 1.529 193 H HN 0.790 nan 8.280 nan 0.000 0.519 194 H N 1.370 120.478 119.070 0.063 0.000 2.836 194 H HA 0.153 4.710 4.556 0.002 0.000 0.368 194 H C -0.207 175.129 175.328 0.015 0.000 1.164 194 H CA -0.227 55.756 56.048 -0.108 0.000 1.425 194 H CB 0.693 30.390 29.762 -0.109 0.000 1.414 194 H HN 0.530 nan 8.280 nan 0.000 0.614 195 S N 0.685 116.349 115.700 -0.060 0.000 2.730 195 S HA 0.242 4.713 4.470 0.002 0.000 0.284 195 S C 1.615 176.202 174.600 -0.022 0.000 1.153 195 S CA -0.311 57.846 58.200 -0.071 0.000 0.995 195 S CB 1.162 64.377 63.200 0.025 0.000 1.058 195 S HN 0.698 nan 8.310 nan 0.000 0.552 196 V N -1.733 118.171 119.914 -0.016 0.000 2.720 196 V HA -0.049 4.072 4.120 0.002 0.000 0.256 196 V C 1.667 177.814 176.094 0.090 0.000 1.082 196 V CA 1.683 64.006 62.300 0.039 0.000 1.101 196 V CB -1.464 30.370 31.823 0.019 0.000 0.693 196 V HN 0.774 nan 8.190 nan 0.000 0.479 197 E N 0.738 120.994 120.200 0.093 0.000 2.427 197 E HA 0.008 4.359 4.350 0.002 0.000 0.196 197 E C 0.957 177.666 176.600 0.182 0.000 1.028 197 E CA 0.667 57.144 56.400 0.129 0.000 0.864 197 E CB -0.452 29.318 29.700 0.117 0.000 0.813 197 E HN 0.732 nan 8.360 nan 0.000 0.514 198 D N 0.412 120.894 120.400 0.136 0.000 2.429 198 D HA -0.093 4.548 4.640 0.002 0.000 0.253 198 D C 0.638 176.897 176.300 -0.069 0.000 1.294 198 D CA -0.213 53.804 54.000 0.028 0.000 1.063 198 D CB -0.347 40.482 40.800 0.049 0.000 1.096 198 D HN 0.083 nan 8.370 nan 0.000 0.516 199 F N 2.399 122.353 119.950 0.007 0.000 2.202 199 F HA -0.127 4.401 4.527 0.002 0.000 0.301 199 F C 1.662 177.419 175.800 -0.072 0.000 1.082 199 F CA 0.631 58.617 58.000 -0.023 0.000 1.313 199 F CB -1.040 37.958 39.000 -0.003 0.000 1.024 199 F HN 0.201 nan 8.300 nan 0.000 0.495 200 N N 1.011 119.087 118.700 -1.040 0.000 2.573 200 N HA -0.050 4.691 4.740 0.002 0.000 0.187 200 N C 1.696 176.852 175.510 -0.591 0.000 1.107 200 N CA 0.895 53.555 53.050 -0.649 0.000 0.918 200 N CB -0.344 37.774 38.487 -0.614 0.000 0.966 200 N HN 0.452 nan 8.380 nan 0.000 0.448 201 A N -1.029 121.346 122.820 -0.742 0.000 2.014 201 A HA -0.049 4.272 4.320 0.002 0.000 0.218 201 A C 2.087 179.338 177.584 -0.556 0.000 1.163 201 A CA 1.763 53.134 52.037 -1.111 0.000 0.652 201 A CB -0.618 17.846 19.000 -0.893 0.000 0.808 201 A HN 0.498 nan 8.150 nan 0.000 0.449 202 T N -2.886 111.487 114.554 -0.302 0.000 3.014 202 T HA 0.393 4.744 4.350 0.002 0.000 0.250 202 T C 0.581 175.222 174.700 -0.097 0.000 1.060 202 T CA -0.298 61.710 62.100 -0.153 0.000 1.040 202 T CB -0.375 68.454 68.868 -0.065 0.000 0.971 202 T HN 0.169 nan 8.240 nan 0.000 0.497 203 L N 3.715 124.888 121.223 -0.084 0.000 2.456 203 L HA 0.313 4.654 4.340 0.002 0.000 0.272 203 L C -1.692 175.150 176.870 -0.046 0.000 1.189 203 L CA -1.907 52.919 54.840 -0.024 0.000 0.846 203 L CB 0.073 42.152 42.059 0.033 0.000 1.111 203 L HN 0.148 nan 8.230 nan 0.000 0.475 204 P HA 0.082 nan 4.420 nan 0.000 0.269 204 P C -1.012 176.279 177.300 -0.015 0.000 1.209 204 P CA -0.290 62.797 63.100 -0.022 0.000 0.776 204 P CB 0.606 32.300 31.700 -0.011 0.000 0.876 205 K N 0.937 121.327 120.400 -0.016 0.000 2.295 205 K HA 0.347 4.668 4.320 0.002 0.000 0.270 205 K C 0.344 176.944 176.600 0.000 0.000 1.011 205 K CA -0.130 56.154 56.287 -0.006 0.000 0.953 205 K CB 0.481 32.977 32.500 -0.006 0.000 0.956 205 K HN 0.359 nan 8.250 nan 0.000 0.477 206 S N 2.067 117.771 115.700 0.006 0.000 2.594 206 S HA 0.461 4.932 4.470 0.002 0.000 0.296 206 S C -1.185 173.420 174.600 0.009 0.000 1.124 206 S CA -0.914 57.291 58.200 0.008 0.000 1.011 206 S CB 0.619 63.826 63.200 0.012 0.000 1.016 206 S HN 0.469 nan 8.310 nan 0.000 0.485 207 R N 2.861 123.366 120.500 0.008 0.000 2.774 207 R HA 0.491 4.832 4.340 0.002 0.000 0.272 207 R C -0.860 175.445 176.300 0.008 0.000 1.000 207 R CA -0.802 55.304 56.100 0.009 0.000 0.906 207 R CB 1.007 31.311 30.300 0.008 0.000 1.227 207 R HN 0.624 nan 8.270 nan 0.000 0.468 208 L N 3.160 124.388 121.223 0.009 0.000 2.464 208 L HA 0.257 4.598 4.340 0.002 0.000 0.264 208 L C -1.415 175.459 176.870 0.007 0.000 1.199 208 L CA -1.381 53.464 54.840 0.008 0.000 0.818 208 L CB 0.191 42.255 42.059 0.009 0.000 1.102 208 L HN 0.311 nan 8.230 nan 0.000 0.473 209 P HA 0.065 nan 4.420 nan 0.000 0.272 209 P C 0.668 177.972 177.300 0.007 0.000 1.223 209 P CA -0.341 62.762 63.100 0.006 0.000 0.784 209 P CB 0.924 32.627 31.700 0.005 0.000 0.923 210 L N 1.348 122.574 121.223 0.006 0.000 2.131 210 L HA -0.199 4.142 4.340 0.002 0.000 0.210 210 L C 2.573 179.447 176.870 0.007 0.000 1.092 210 L CA 2.023 56.867 54.840 0.007 0.000 0.759 210 L CB -0.896 41.167 42.059 0.007 0.000 0.903 210 L HN 0.474 nan 8.230 nan 0.000 0.435 211 S N -2.166 113.538 115.700 0.007 0.000 2.442 211 S HA -0.152 4.319 4.470 0.002 0.000 0.236 211 S C 1.800 176.404 174.600 0.007 0.000 1.007 211 S CA 1.560 59.764 58.200 0.006 0.000 0.965 211 S CB -0.422 62.781 63.200 0.006 0.000 0.773 211 S HN 0.365 nan 8.310 nan 0.000 0.504 212 T N 2.728 117.287 114.554 0.007 0.000 2.925 212 T HA 0.287 4.638 4.350 0.002 0.000 0.245 212 T C 1.755 176.460 174.700 0.009 0.000 1.025 212 T CA 0.936 63.041 62.100 0.008 0.000 1.149 212 T CB -0.296 68.577 68.868 0.008 0.000 0.866 212 T HN 0.666 nan 8.240 nan 0.000 0.437 213 I N -0.457 120.119 120.570 0.009 0.000 3.059 213 I HA 0.258 4.429 4.170 0.002 0.000 0.270 213 I C 0.034 176.158 176.117 0.012 0.000 1.238 213 I CA 0.205 61.512 61.300 0.011 0.000 1.478 213 I CB -0.002 38.004 38.000 0.011 0.000 1.097 213 I HN -0.109 nan 8.210 nan 0.000 0.455 214 V N 1.093 121.014 119.914 0.011 0.000 2.604 214 V HA 0.422 4.544 4.120 0.002 0.000 0.305 214 V C -0.309 175.792 176.094 0.011 0.000 1.043 214 V CA -0.312 61.995 62.300 0.012 0.000 0.888 214 V CB 1.781 33.610 31.823 0.011 0.000 0.995 214 V HN 0.206 nan 8.190 nan 0.000 0.429 215 T N 4.027 118.589 114.554 0.012 0.000 2.815 215 T HA 0.405 4.757 4.350 0.002 0.000 0.289 215 T C -0.520 174.187 174.700 0.012 0.000 1.000 215 T CA -0.492 61.615 62.100 0.011 0.000 0.958 215 T CB 0.898 69.774 68.868 0.012 0.000 0.944 215 T HN 0.703 nan 8.240 nan 0.000 0.442 216 E N 1.803 122.010 120.200 0.011 0.000 2.197 216 E HA 0.567 4.919 4.350 0.002 0.000 0.281 216 E C -0.610 175.996 176.600 0.011 0.000 0.995 216 E CA -0.601 55.806 56.400 0.011 0.000 0.808 216 E CB 1.031 30.737 29.700 0.010 0.000 1.093 216 E HN 0.542 nan 8.360 nan 0.000 0.394 217 C N 0.000 119.307 119.300 0.011 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 0.011 0.000 1.963 217 C CB 0.000 27.747 27.740 0.012 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568