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 1kqb_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 -0.014 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 3 I N 4.196 124.757 120.570 -0.015 0.000 2.454 3 I HA -0.105 4.066 4.170 0.002 0.000 0.254 3 I C 1.416 177.525 176.117 -0.014 0.000 1.156 3 I CA 1.123 62.413 61.300 -0.016 0.000 1.433 3 I CB -0.016 37.975 38.000 -0.015 0.000 1.082 3 I HN 0.628 nan 8.210 nan 0.000 0.432 4 I N -0.519 120.045 120.570 -0.011 0.000 2.353 4 I HA -0.161 4.010 4.170 0.002 0.000 0.248 4 I C 2.455 178.566 176.117 -0.010 0.000 1.119 4 I CA 0.999 62.294 61.300 -0.009 0.000 1.417 4 I CB -1.534 36.463 38.000 -0.006 0.000 1.078 4 I HN 0.153 nan 8.210 nan 0.000 0.421 5 S N 0.790 116.483 115.700 -0.011 0.000 2.383 5 S HA -0.086 4.385 4.470 0.002 0.000 0.227 5 S C 2.280 176.871 174.600 -0.014 0.000 1.026 5 S CA 0.884 59.077 58.200 -0.012 0.000 0.981 5 S CB -0.235 62.957 63.200 -0.012 0.000 0.818 5 S HN 0.235 nan 8.310 nan 0.000 0.472 6 V N 2.131 122.036 119.914 -0.016 0.000 2.295 6 V HA -0.216 3.905 4.120 0.002 0.000 0.246 6 V C 2.666 178.749 176.094 -0.018 0.000 1.049 6 V CA 1.757 64.046 62.300 -0.019 0.000 1.024 6 V CB -1.219 30.588 31.823 -0.026 0.000 0.648 6 V HN 0.546 nan 8.190 nan 0.000 0.447 7 A N -0.423 122.387 122.820 -0.017 0.000 1.972 7 A HA -0.114 4.207 4.320 0.002 0.000 0.219 7 A C 2.098 179.676 177.584 -0.010 0.000 1.169 7 A CA 1.618 53.647 52.037 -0.014 0.000 0.635 7 A CB -0.485 18.509 19.000 -0.010 0.000 0.810 7 A HN 0.545 nan 8.150 nan 0.000 0.446 8 L N -1.916 119.301 121.223 -0.011 0.000 2.558 8 L HA 0.076 4.418 4.340 0.002 0.000 0.225 8 L C 2.163 179.024 176.870 -0.015 0.000 1.128 8 L CA 0.869 55.702 54.840 -0.011 0.000 0.868 8 L CB 0.014 42.066 42.059 -0.012 0.000 1.006 8 L HN 0.234 nan 8.230 nan 0.000 0.454 9 K N 0.724 121.115 120.400 -0.014 0.000 2.367 9 K HA 0.095 4.417 4.320 0.002 0.000 0.198 9 K C 0.728 177.332 176.600 0.007 0.000 1.132 9 K CA -0.127 56.149 56.287 -0.018 0.000 0.941 9 K CB 0.369 32.857 32.500 -0.020 0.000 1.052 9 K HN 0.122 nan 8.250 nan 0.000 0.507 10 R N 1.591 122.099 120.500 0.013 0.000 2.758 10 R HA 0.055 4.396 4.340 0.002 0.000 0.263 10 R C -0.076 176.269 176.300 0.075 0.000 1.010 10 R CA 0.298 56.416 56.100 0.030 0.000 1.114 10 R CB -0.139 30.145 30.300 -0.026 0.000 0.985 10 R HN 0.293 nan 8.270 nan 0.000 0.439 11 H N -1.314 117.687 119.070 -0.116 0.000 3.017 11 H HA 0.278 4.835 4.556 0.002 0.000 0.346 11 H C -1.478 173.772 175.328 -0.130 0.000 1.286 11 H CA -1.145 54.827 56.048 -0.126 0.000 1.120 11 H CB 1.210 30.869 29.762 -0.171 0.000 1.860 11 H HN 0.562 nan 8.280 nan 0.000 0.542 12 S N 1.672 117.209 115.700 -0.272 0.000 2.405 12 S HA 0.149 4.621 4.470 0.002 0.000 0.291 12 S C -0.155 174.179 174.600 -0.443 0.000 1.137 12 S CA -0.246 57.779 58.200 -0.292 0.000 1.061 12 S CB -0.302 62.833 63.200 -0.108 0.000 1.001 12 S HN 0.533 nan 8.310 nan 0.000 0.507 13 T N 4.990 119.171 114.554 -0.621 0.000 2.867 13 T HA 0.058 4.409 4.350 0.002 0.000 0.297 13 T C 1.199 175.680 174.700 -0.365 0.000 0.989 13 T CA -0.134 61.590 62.100 -0.626 0.000 1.159 13 T CB 0.373 68.689 68.868 -0.920 0.000 0.928 13 T HN 0.387 nan 8.240 nan 0.000 0.538 14 K N 1.011 121.222 120.400 -0.314 0.000 2.354 14 K HA 0.403 4.725 4.320 0.002 0.000 0.194 14 K C 0.474 177.044 176.600 -0.049 0.000 1.038 14 K CA 0.088 56.279 56.287 -0.159 0.000 1.052 14 K CB 0.832 33.148 32.500 -0.306 0.000 0.861 14 K HN 0.666 nan 8.250 nan 0.000 0.535 15 A N 0.820 123.541 122.820 -0.166 0.000 2.488 15 A HA 0.678 5.000 4.320 0.002 0.000 0.295 15 A C -1.416 176.066 177.584 -0.170 0.000 1.045 15 A CA -0.674 51.348 52.037 -0.025 0.000 0.703 15 A CB 0.736 19.774 19.000 0.063 0.000 1.271 15 A HN 0.010 nan 8.150 nan 0.000 0.400 16 F N 0.928 120.925 119.950 0.078 0.000 2.507 16 F HA 0.433 4.962 4.527 0.002 0.000 0.327 16 F C 0.422 176.258 175.800 0.061 0.000 1.068 16 F CA -0.442 57.602 58.000 0.075 0.000 0.965 16 F CB 1.672 40.704 39.000 0.053 0.000 1.192 16 F HN 0.569 nan 8.300 nan 0.000 0.476 17 D N 1.784 122.329 120.400 0.241 0.000 2.336 17 D HA 0.236 4.877 4.640 0.002 0.000 0.249 17 D C 0.728 177.120 176.300 0.153 0.000 1.213 17 D CA 0.103 54.188 54.000 0.142 0.000 0.870 17 D CB 1.552 42.402 40.800 0.083 0.000 1.076 17 D HN 0.672 nan 8.370 nan 0.000 0.483 18 A N 3.064 125.954 122.820 0.116 0.000 2.216 18 A HA -0.113 4.209 4.320 0.002 0.000 0.214 18 A C 1.886 179.506 177.584 0.062 0.000 1.160 18 A CA 1.373 53.460 52.037 0.083 0.000 0.725 18 A CB -0.185 18.851 19.000 0.061 0.000 0.784 18 A HN 0.551 nan 8.150 nan 0.000 0.472 19 S N -1.075 114.663 115.700 0.062 0.000 2.492 19 S HA 0.158 4.630 4.470 0.002 0.000 0.218 19 S C 0.628 175.262 174.600 0.057 0.000 1.016 19 S CA -0.183 58.044 58.200 0.045 0.000 0.916 19 S CB -0.041 63.175 63.200 0.027 0.000 0.791 19 S HN 0.443 nan 8.310 nan 0.000 0.513 20 K N 2.377 122.831 120.400 0.090 0.000 2.284 20 K HA 0.352 4.673 4.320 0.002 0.000 0.287 20 K C -0.583 176.136 176.600 0.198 0.000 1.081 20 K CA -0.357 56.010 56.287 0.132 0.000 0.910 20 K CB 0.662 33.248 32.500 0.144 0.000 1.088 20 K HN 0.092 nan 8.250 nan 0.000 0.478 21 K N 2.569 123.063 120.400 0.156 0.000 2.166 21 K HA 0.407 4.729 4.320 0.002 0.000 0.245 21 K C 0.370 177.068 176.600 0.163 0.000 0.967 21 K CA -0.788 55.591 56.287 0.153 0.000 0.863 21 K CB 1.265 33.832 32.500 0.112 0.000 1.107 21 K HN 0.391 nan 8.250 nan 0.000 0.436 22 L N 1.492 122.793 121.223 0.129 0.000 2.452 22 L HA 0.116 4.457 4.340 0.002 0.000 0.267 22 L C 1.261 178.154 176.870 0.037 0.000 1.188 22 L CA -0.245 54.609 54.840 0.024 0.000 0.821 22 L CB 0.276 42.219 42.059 -0.193 0.000 1.102 22 L HN 0.762 nan 8.230 nan 0.000 0.470 23 T N -1.136 113.428 114.554 0.017 0.000 2.788 23 T HA 0.272 4.623 4.350 0.002 0.000 0.287 23 T C 1.166 175.860 174.700 -0.011 0.000 1.007 23 T CA -0.160 61.948 62.100 0.014 0.000 1.005 23 T CB 1.339 70.212 68.868 0.009 0.000 1.012 23 T HN 0.655 nan 8.240 nan 0.000 0.530 24 A N 0.019 122.839 122.820 0.001 0.000 1.933 24 A HA -0.088 4.234 4.320 0.002 0.000 0.218 24 A C 2.312 179.881 177.584 -0.026 0.000 1.175 24 A CA 1.935 53.971 52.037 -0.003 0.000 0.628 24 A CB -1.133 17.870 19.000 0.005 0.000 0.814 24 A HN 1.047 nan 8.150 nan 0.000 0.444 25 E N -0.106 120.078 120.200 -0.027 0.000 2.047 25 E HA -0.211 4.140 4.350 0.002 0.000 0.191 25 E C 1.887 178.452 176.600 -0.058 0.000 0.987 25 E CA 1.310 57.689 56.400 -0.036 0.000 0.799 25 E CB -0.159 29.524 29.700 -0.028 0.000 0.752 25 E HN 0.738 nan 8.360 nan 0.000 0.449 26 E N 0.181 120.339 120.200 -0.070 0.000 2.110 26 E HA -0.205 4.146 4.350 0.002 0.000 0.193 26 E C 2.050 178.554 176.600 -0.160 0.000 0.988 26 E CA 0.894 57.230 56.400 -0.106 0.000 0.804 26 E CB -0.154 29.484 29.700 -0.103 0.000 0.745 26 E HN 0.367 nan 8.360 nan 0.000 0.458 27 A N 1.577 124.283 122.820 -0.192 0.000 1.933 27 A HA -0.214 4.108 4.320 0.002 0.000 0.218 27 A C 1.986 179.490 177.584 -0.133 0.000 1.175 27 A CA 1.263 53.145 52.037 -0.258 0.000 0.628 27 A CB -0.247 18.638 19.000 -0.192 0.000 0.814 27 A HN 0.067 nan 8.150 nan 0.000 0.444 28 E N 0.286 120.436 120.200 -0.082 0.000 2.072 28 E HA -0.145 4.206 4.350 0.002 0.000 0.191 28 E C 1.937 178.503 176.600 -0.056 0.000 0.985 28 E CA 1.238 57.606 56.400 -0.053 0.000 0.801 28 E CB -0.314 29.366 29.700 -0.035 0.000 0.750 28 E HN 0.672 nan 8.360 nan 0.000 0.452 29 K N 0.762 121.121 120.400 -0.069 0.000 2.057 29 K HA -0.069 4.252 4.320 0.002 0.000 0.206 29 K C 2.402 178.965 176.600 -0.061 0.000 1.050 29 K CA 1.342 57.589 56.287 -0.066 0.000 0.935 29 K CB -0.363 32.089 32.500 -0.079 0.000 0.715 29 K HN 0.240 nan 8.250 nan 0.000 0.439 30 I N -1.083 119.444 120.570 -0.073 0.000 2.493 30 I HA -0.210 3.961 4.170 0.002 0.000 0.254 30 I C 1.680 177.807 176.117 0.017 0.000 1.160 30 I CA 1.360 62.668 61.300 0.013 0.000 1.445 30 I CB -0.197 37.826 38.000 0.038 0.000 1.086 30 I HN -0.039 nan 8.210 nan 0.000 0.433 31 K N 1.014 121.368 120.400 -0.077 0.000 2.103 31 K HA -0.046 4.276 4.320 0.002 0.000 0.204 31 K C 2.101 178.637 176.600 -0.105 0.000 1.052 31 K CA 1.811 58.010 56.287 -0.148 0.000 0.945 31 K CB -0.242 32.193 32.500 -0.109 0.000 0.722 31 K HN 0.364 nan 8.250 nan 0.000 0.443 32 T N 2.073 116.617 114.554 -0.017 0.000 2.788 32 T HA -0.077 4.274 4.350 0.002 0.000 0.268 32 T C 1.837 176.601 174.700 0.106 0.000 1.044 32 T CA 0.893 63.047 62.100 0.089 0.000 1.139 32 T CB -0.104 68.792 68.868 0.047 0.000 0.867 32 T HN 0.108 nan 8.240 nan 0.000 0.454 33 L N 0.342 121.583 121.223 0.030 0.000 2.046 33 L HA -0.052 4.289 4.340 0.002 0.000 0.208 33 L C 2.436 179.275 176.870 -0.052 0.000 1.077 33 L CA 1.142 56.011 54.840 0.049 0.000 0.747 33 L CB -0.532 41.588 42.059 0.101 0.000 0.896 33 L HN 0.272 nan 8.230 nan 0.000 0.432 34 L N -0.746 120.308 121.223 -0.282 0.000 2.017 34 L HA -0.262 4.080 4.340 0.002 0.000 0.208 34 L C 2.694 179.175 176.870 -0.649 0.000 1.073 34 L CA 1.433 55.762 54.840 -0.852 0.000 0.745 34 L CB -0.557 40.571 42.059 -1.552 0.000 0.894 34 L HN 0.382 nan 8.230 nan 0.000 0.432 35 Q N -0.377 119.233 119.800 -0.316 0.000 2.079 35 Q HA -0.207 4.134 4.340 0.002 0.000 0.200 35 Q C 1.739 177.651 176.000 -0.148 0.000 0.974 35 Q CA 1.659 57.374 55.803 -0.147 0.000 0.840 35 Q CB -0.044 28.615 28.738 -0.132 0.000 0.898 35 Q HN 0.504 nan 8.270 nan 0.000 0.430 36 Y N 0.517 120.827 120.300 0.017 0.000 2.471 36 Y HA 0.172 4.723 4.550 0.002 0.000 0.286 36 Y C 0.846 176.808 175.900 0.102 0.000 1.188 36 Y CA -0.025 58.119 58.100 0.073 0.000 1.286 36 Y CB 0.467 38.946 38.460 0.032 0.000 1.072 36 Y HN -0.000 nan 8.280 nan 0.000 0.517 37 S N 2.467 118.260 115.700 0.155 0.000 2.568 37 S HA 0.106 4.577 4.470 0.002 0.000 0.282 37 S C -2.048 172.757 174.600 0.341 0.000 1.338 37 S CA -1.343 56.959 58.200 0.171 0.000 1.045 37 S CB 0.392 63.592 63.200 -0.001 0.000 0.873 37 S HN 0.093 nan 8.310 nan 0.000 0.516 38 P HA 0.385 nan 4.420 nan 0.000 0.276 38 P C -1.203 176.291 177.300 0.323 0.000 1.261 38 P CA -0.492 62.763 63.100 0.258 0.000 0.800 38 P CB 1.014 32.815 31.700 0.169 0.000 1.066 39 S N -2.048 113.758 115.700 0.177 0.000 2.567 39 S HA 0.276 4.748 4.470 0.002 0.000 0.270 39 S C -0.590 174.015 174.600 0.009 0.000 1.152 39 S CA -0.864 57.374 58.200 0.062 0.000 0.835 39 S CB 0.629 63.720 63.200 -0.182 0.000 1.115 39 S HN 0.433 nan 8.310 nan 0.000 0.459 40 S N 2.037 117.726 115.700 -0.018 0.000 2.546 40 S HA 0.351 4.823 4.470 0.002 0.000 0.290 40 S C 1.343 176.013 174.600 0.116 0.000 1.262 40 S CA 1.190 59.448 58.200 0.096 0.000 1.083 40 S CB -1.159 62.204 63.200 0.270 0.000 0.859 40 S HN 2.464 nan 8.310 nan 0.000 0.495 41 T N 1.948 116.581 114.554 0.132 0.000 6.387 41 T HA -0.319 4.033 4.350 0.002 0.000 0.290 41 T C 0.367 175.124 174.700 0.096 0.000 1.901 41 T CA 1.580 63.769 62.100 0.148 0.000 3.035 41 T CB -2.749 66.278 68.868 0.266 0.000 1.917 41 T HN 1.366 nan 8.240 nan 0.000 1.121 42 N N -0.197 118.526 118.700 0.038 0.000 2.747 42 N HA -0.238 4.504 4.740 0.002 0.000 0.249 42 N C 1.051 176.519 175.510 -0.070 0.000 1.107 42 N CA 2.093 55.139 53.050 -0.007 0.000 0.707 42 N CB -1.512 36.989 38.487 0.025 0.000 1.054 42 N HN 1.288 nan 8.380 nan 0.000 0.555 43 S N -0.756 114.881 115.700 -0.104 0.000 2.442 43 S HA -0.179 4.292 4.470 0.002 0.000 0.236 43 S C 0.731 175.220 174.600 -0.184 0.000 1.007 43 S CA 1.176 59.316 58.200 -0.100 0.000 0.965 43 S CB -0.294 62.803 63.200 -0.171 0.000 0.773 43 S HN 0.536 nan 8.310 nan 0.000 0.504 44 Q N 1.412 120.851 119.800 -0.600 0.000 2.406 44 Q HA -0.118 4.224 4.340 0.002 0.000 0.339 44 Q C -2.186 173.281 176.000 -0.889 0.000 1.337 44 Q CA 0.493 55.522 55.803 -1.289 0.000 0.985 44 Q CB -1.573 26.859 28.738 -0.511 0.000 1.216 44 Q HN 0.604 nan 8.270 nan 0.000 0.415 45 P HA 0.004 nan 4.420 nan 0.000 0.228 45 P C -0.952 176.206 177.300 -0.237 0.000 1.748 45 P CA 0.364 63.189 63.100 -0.459 0.000 0.909 45 P CB -0.721 30.729 31.700 -0.417 0.000 1.882 46 W N -0.488 120.756 121.300 -0.094 0.000 3.047 46 W HA 0.718 5.380 4.660 0.003 0.000 0.341 46 W C -1.618 174.557 176.519 -0.573 0.000 1.225 46 W CA -1.394 55.767 57.345 -0.307 0.000 1.150 46 W CB 0.227 29.426 29.460 -0.435 0.000 1.470 46 W HN -0.000 nan 8.180 nan 0.000 0.578 47 H N -0.334 118.220 119.070 -0.861 0.000 3.046 47 H HA 0.671 5.229 4.556 0.002 0.000 0.363 47 H C -2.010 172.535 175.328 -1.304 0.000 1.203 47 H CA -1.296 54.082 56.048 -1.116 0.000 1.169 47 H CB 1.582 30.399 29.762 -1.575 0.000 1.851 47 H HN 0.316 nan 8.280 nan 0.000 0.546 48 F N 3.587 122.985 119.950 -0.919 0.000 2.556 48 F HA 0.471 4.999 4.527 0.002 0.000 0.314 48 F C -0.517 174.887 175.800 -0.661 0.000 1.106 48 F CA -0.761 56.781 58.000 -0.764 0.000 0.911 48 F CB 1.451 39.947 39.000 -0.840 0.000 1.190 48 F HN 0.274 nan 8.300 nan 0.000 0.448 49 I N 3.550 123.899 120.570 -0.369 0.000 2.339 49 I HA 0.443 4.615 4.170 0.002 0.000 0.290 49 I C -0.884 175.045 176.117 -0.314 0.000 0.994 49 I CA -0.882 60.202 61.300 -0.361 0.000 1.191 49 I CB 1.552 39.210 38.000 -0.570 0.000 1.343 49 I HN 0.252 nan 8.210 nan 0.000 0.458 50 V N 6.380 126.157 119.914 -0.228 0.000 2.304 50 V HA 0.483 4.604 4.120 0.002 0.000 0.278 50 V C 0.355 176.373 176.094 -0.127 0.000 1.018 50 V CA -0.576 61.621 62.300 -0.171 0.000 0.814 50 V CB 1.197 32.947 31.823 -0.123 0.000 1.021 50 V HN 0.809 nan 8.190 nan 0.000 0.440 51 A N 3.504 126.238 122.820 -0.143 0.000 2.276 51 A HA 0.667 4.988 4.320 0.002 0.000 0.300 51 A C 0.908 178.365 177.584 -0.211 0.000 1.235 51 A CA 0.218 52.180 52.037 -0.125 0.000 0.867 51 A CB 0.875 19.828 19.000 -0.078 0.000 1.137 51 A HN 1.011 nan 8.150 nan 0.000 0.527 52 S N 0.843 116.383 115.700 -0.266 0.000 2.589 52 S HA 0.112 4.584 4.470 0.002 0.000 0.235 52 S C 0.836 175.278 174.600 -0.263 0.000 1.051 52 S CA 0.598 58.517 58.200 -0.468 0.000 0.978 52 S CB -0.534 62.197 63.200 -0.782 0.000 0.929 52 S HN 1.093 nan 8.310 nan 0.000 0.523 53 T N 0.049 114.512 114.554 -0.152 0.000 2.899 53 T HA 0.510 4.861 4.350 0.002 0.000 0.284 53 T C 0.799 175.456 174.700 -0.071 0.000 1.004 53 T CA -0.230 61.815 62.100 -0.092 0.000 1.043 53 T CB 1.449 70.283 68.868 -0.055 0.000 1.013 53 T HN 0.004 nan 8.240 nan 0.000 0.518 54 E N 0.560 120.729 120.200 -0.051 0.000 2.110 54 E HA -0.114 4.238 4.350 0.002 0.000 0.193 54 E C 1.810 178.394 176.600 -0.027 0.000 0.988 54 E CA 1.434 57.812 56.400 -0.038 0.000 0.804 54 E CB -0.285 29.398 29.700 -0.027 0.000 0.745 54 E HN 0.809 nan 8.360 nan 0.000 0.458 55 E N -0.862 119.324 120.200 -0.023 0.000 2.072 55 E HA -0.023 4.328 4.350 0.002 0.000 0.191 55 E C 1.996 178.594 176.600 -0.003 0.000 0.985 55 E CA 1.208 57.599 56.400 -0.016 0.000 0.801 55 E CB -0.705 28.984 29.700 -0.017 0.000 0.750 55 E HN 0.375 nan 8.360 nan 0.000 0.452 56 G N 1.162 109.963 108.800 0.003 0.000 2.418 56 G HA2 -0.287 3.675 3.960 0.002 0.000 0.217 56 G HA3 -0.287 3.675 3.960 0.002 0.000 0.217 56 G C 1.358 176.292 174.900 0.056 0.000 1.158 56 G CA 0.759 45.888 45.100 0.048 0.000 0.771 56 G HN 0.168 nan 8.290 nan 0.000 0.545 57 K N 0.626 121.023 120.400 -0.005 0.000 2.148 57 K HA 0.078 4.399 4.320 0.002 0.000 0.204 57 K C 2.891 179.496 176.600 0.009 0.000 1.050 57 K CA 0.863 57.139 56.287 -0.018 0.000 0.942 57 K CB -0.167 32.298 32.500 -0.058 0.000 0.724 57 K HN 0.272 nan 8.250 nan 0.000 0.446 58 A N 1.740 124.564 122.820 0.007 0.000 1.933 58 A HA -0.160 4.162 4.320 0.002 0.000 0.218 58 A C 2.052 179.650 177.584 0.023 0.000 1.175 58 A CA 1.174 53.216 52.037 0.009 0.000 0.628 58 A CB -0.318 18.680 19.000 -0.003 0.000 0.814 58 A HN 0.202 nan 8.150 nan 0.000 0.444 59 R N -0.723 119.796 120.500 0.032 0.000 2.075 59 R HA -0.067 4.275 4.340 0.002 0.000 0.232 59 R C 2.006 178.389 176.300 0.139 0.000 1.126 59 R CA 1.438 57.545 56.100 0.012 0.000 0.963 59 R CB -0.515 29.730 30.300 -0.092 0.000 0.858 59 R HN 0.393 nan 8.270 nan 0.000 0.435 60 V N 1.043 121.088 119.914 0.219 0.000 2.358 60 V HA -0.182 3.939 4.120 0.002 0.000 0.246 60 V C 2.334 178.485 176.094 0.095 0.000 1.047 60 V CA 1.821 64.236 62.300 0.192 0.000 1.035 60 V CB -0.637 31.211 31.823 0.042 0.000 0.658 60 V HN 0.386 nan 8.190 nan 0.000 0.452 61 A N -0.491 122.366 122.820 0.062 0.000 2.186 61 A HA -0.216 4.105 4.320 0.002 0.000 0.219 61 A C 2.194 179.827 177.584 0.082 0.000 1.159 61 A CA 1.493 53.564 52.037 0.056 0.000 0.680 61 A CB -0.497 18.524 19.000 0.035 0.000 0.787 61 A HN 0.567 nan 8.150 nan 0.000 0.467 62 K N 0.345 120.797 120.400 0.085 0.000 2.209 62 K HA -0.117 4.204 4.320 0.002 0.000 0.204 62 K C 2.120 178.799 176.600 0.132 0.000 1.048 62 K CA 1.441 57.779 56.287 0.086 0.000 0.940 62 K CB -0.136 32.401 32.500 0.062 0.000 0.729 62 K HN 0.691 nan 8.250 nan 0.000 0.451 63 S N 0.262 116.065 115.700 0.171 0.000 2.522 63 S HA 0.042 4.514 4.470 0.002 0.000 0.227 63 S C 1.313 176.086 174.600 0.288 0.000 0.986 63 S CA 0.336 58.686 58.200 0.250 0.000 0.929 63 S CB 0.180 63.582 63.200 0.338 0.000 0.769 63 S HN 0.184 nan 8.310 nan 0.000 0.529 64 A N 1.261 124.218 122.820 0.229 0.000 3.202 64 A HA 0.778 5.100 4.320 0.002 0.000 0.258 64 A C 0.579 178.304 177.584 0.235 0.000 1.572 64 A CA -0.190 52.007 52.037 0.266 0.000 1.241 64 A CB -0.999 18.114 19.000 0.188 0.000 1.127 64 A HN 0.702 nan 8.150 nan 0.000 0.648 65 A N -0.623 122.347 122.820 0.249 0.000 2.281 65 A HA 0.795 5.117 4.320 0.002 0.000 0.329 65 A C 1.330 178.985 177.584 0.119 0.000 1.122 65 A CA 0.218 52.348 52.037 0.156 0.000 0.850 65 A CB 0.090 19.165 19.000 0.125 0.000 1.207 65 A HN 2.107 nan 8.150 nan 0.000 0.495 66 G N 0.529 109.365 108.800 0.061 0.000 2.665 66 G HA2 -0.388 3.573 3.960 0.002 0.000 0.326 66 G HA3 -0.388 3.573 3.960 0.002 0.000 0.326 66 G C 1.192 176.092 174.900 0.000 0.000 1.231 66 G CA 1.523 46.632 45.100 0.014 0.000 0.992 66 G HN 1.394 nan 8.290 nan 0.000 0.549 67 T N 0.389 114.849 114.554 -0.157 0.000 2.778 67 T HA -0.112 4.239 4.350 0.002 0.000 0.269 67 T C 1.849 176.466 174.700 -0.138 0.000 1.050 67 T CA 2.353 64.306 62.100 -0.246 0.000 1.137 67 T CB -0.249 68.282 68.868 -0.561 0.000 0.860 67 T HN 0.459 nan 8.240 nan 0.000 0.468 68 Y N -0.008 120.392 120.300 0.165 0.000 2.468 68 Y HA 0.400 4.951 4.550 0.003 0.000 0.268 68 Y C 1.915 177.941 175.900 0.210 0.000 1.177 68 Y CA -1.327 56.889 58.100 0.193 0.000 1.265 68 Y CB -0.744 37.817 38.460 0.168 0.000 1.103 68 Y HN 0.015 nan 8.280 nan 0.000 0.522 69 V N -0.326 119.762 119.914 0.289 0.000 2.688 69 V HA -0.279 3.842 4.120 0.002 0.000 0.256 69 V C 1.558 177.689 176.094 0.062 0.000 1.084 69 V CA 1.809 64.188 62.300 0.131 0.000 1.103 69 V CB -0.590 31.231 31.823 -0.004 0.000 0.688 69 V HN 0.328 nan 8.190 nan 0.000 0.480 70 F N 0.399 120.429 119.950 0.133 0.000 2.771 70 F HA 0.102 4.631 4.527 0.002 0.000 0.299 70 F C 1.903 177.789 175.800 0.143 0.000 1.177 70 F CA 0.669 58.745 58.000 0.126 0.000 1.450 70 F CB -0.316 38.755 39.000 0.119 0.000 1.114 70 F HN 0.287 nan 8.300 nan 0.000 0.587 71 N N -0.419 118.454 118.700 0.289 0.000 2.205 71 N HA -0.040 4.701 4.740 0.002 0.000 0.201 71 N C 1.812 177.414 175.510 0.154 0.000 1.128 71 N CA 0.165 53.349 53.050 0.223 0.000 0.867 71 N CB 0.042 38.663 38.487 0.224 0.000 0.996 71 N HN 0.387 nan 8.380 nan 0.000 0.503 72 E N 1.722 121.997 120.200 0.125 0.000 2.058 72 E HA -0.135 4.216 4.350 0.002 0.000 0.194 72 E C 1.599 178.238 176.600 0.065 0.000 0.997 72 E CA 1.090 57.538 56.400 0.080 0.000 0.801 72 E CB 0.180 29.909 29.700 0.049 0.000 0.746 72 E HN 0.193 nan 8.360 nan 0.000 0.450 73 R N 0.292 120.835 120.500 0.073 0.000 2.105 73 R HA -0.129 4.212 4.340 0.002 0.000 0.239 73 R C 2.450 178.819 176.300 0.115 0.000 1.135 73 R CA 1.645 57.795 56.100 0.084 0.000 0.967 73 R CB -0.156 30.200 30.300 0.094 0.000 0.861 73 R HN 0.179 nan 8.270 nan 0.000 0.442 74 K N 0.228 120.720 120.400 0.155 0.000 2.097 74 K HA -0.099 4.222 4.320 0.002 0.000 0.206 74 K C 2.084 178.674 176.600 -0.017 0.000 1.049 74 K CA 1.452 57.863 56.287 0.206 0.000 0.933 74 K CB -0.088 32.569 32.500 0.263 0.000 0.717 74 K HN 0.176 nan 8.250 nan 0.000 0.442 75 M N 0.467 120.059 119.600 -0.012 0.000 2.319 75 M HA -0.080 4.402 4.480 0.002 0.000 0.265 75 M C 1.918 178.170 176.300 -0.081 0.000 1.068 75 M CA 1.304 56.560 55.300 -0.073 0.000 1.118 75 M CB -0.057 32.523 32.600 -0.033 0.000 1.395 75 M HN 0.110 nan 8.290 nan 0.000 0.435 76 L N -0.806 120.396 121.223 -0.035 0.000 2.202 76 L HA -0.068 4.274 4.340 0.002 0.000 0.205 76 L C 1.546 178.395 176.870 -0.035 0.000 1.083 76 L CA 0.474 55.297 54.840 -0.029 0.000 0.790 76 L CB -0.427 41.633 42.059 0.001 0.000 0.942 76 L HN 0.194 nan 8.230 nan 0.000 0.452 77 D N 0.800 121.193 120.400 -0.012 0.000 2.289 77 D HA 0.068 4.709 4.640 0.002 0.000 0.207 77 D C 1.141 177.411 176.300 -0.049 0.000 0.966 77 D CA 0.417 54.433 54.000 0.026 0.000 0.868 77 D CB 0.083 40.969 40.800 0.143 0.000 0.943 77 D HN 0.191 nan 8.370 nan 0.000 0.514 78 A N 0.550 123.188 122.820 -0.303 0.000 2.429 78 A HA 0.161 4.483 4.320 0.002 0.000 0.242 78 A C 1.668 179.117 177.584 -0.225 0.000 1.088 78 A CA 0.347 52.047 52.037 -0.561 0.000 0.784 78 A CB 0.599 19.010 19.000 -0.981 0.000 1.038 78 A HN 0.079 nan 8.150 nan 0.000 0.501 79 S N -0.448 115.175 115.700 -0.127 0.000 2.348 79 S HA 0.011 4.483 4.470 0.002 0.000 0.219 79 S C 0.474 175.062 174.600 -0.020 0.000 1.033 79 S CA 1.148 59.362 58.200 0.023 0.000 0.974 79 S CB -0.343 62.961 63.200 0.173 0.000 0.868 79 S HN 0.783 nan 8.310 nan 0.000 0.459 80 H N -0.711 118.273 119.070 -0.143 0.000 2.679 80 H HA 0.627 5.184 4.556 0.002 0.000 0.360 80 H C -1.327 173.909 175.328 -0.154 0.000 1.105 80 H CA -0.520 55.454 56.048 -0.122 0.000 1.196 80 H CB 1.893 31.603 29.762 -0.086 0.000 1.636 80 H HN 0.037 nan 8.280 nan 0.000 0.531 81 V N 4.125 123.991 119.914 -0.079 0.000 2.378 81 V HA 0.287 4.409 4.120 0.002 0.000 0.288 81 V C -0.442 175.568 176.094 -0.140 0.000 1.016 81 V CA -0.769 61.458 62.300 -0.120 0.000 0.840 81 V CB 1.603 33.335 31.823 -0.152 0.000 0.994 81 V HN 0.509 nan 8.190 nan 0.000 0.431 82 V N 5.874 125.706 119.914 -0.138 0.000 2.394 82 V HA 0.404 4.526 4.120 0.002 0.000 0.282 82 V C -0.000 175.961 176.094 -0.222 0.000 1.031 82 V CA -0.568 61.573 62.300 -0.266 0.000 0.881 82 V CB 1.784 33.323 31.823 -0.473 0.000 0.982 82 V HN 0.596 nan 8.190 nan 0.000 0.451 83 V N 5.763 125.496 119.914 -0.302 0.000 2.350 83 V HA 0.404 4.526 4.120 0.002 0.000 0.276 83 V C -0.358 175.610 176.094 -0.210 0.000 1.028 83 V CA -0.411 61.737 62.300 -0.253 0.000 0.860 83 V CB 0.875 32.479 31.823 -0.365 0.000 0.990 83 V HN 0.625 nan 8.190 nan 0.000 0.453 84 F N 3.765 123.589 119.950 -0.211 0.000 2.424 84 F HA 0.458 4.986 4.527 0.002 0.000 0.356 84 F C 0.641 176.350 175.800 -0.152 0.000 1.110 84 F CA -0.201 57.717 58.000 -0.136 0.000 1.161 84 F CB 0.710 39.619 39.000 -0.151 0.000 1.115 84 F HN 0.399 nan 8.300 nan 0.000 0.507 85 C N 2.560 121.789 119.300 -0.119 0.000 2.561 85 C HA 0.919 5.381 4.460 0.002 0.000 0.319 85 C C 0.206 175.213 174.990 0.029 0.000 1.198 85 C CA -1.002 57.990 59.018 -0.044 0.000 1.665 85 C CB 0.885 28.546 27.740 -0.132 0.000 2.258 85 C HN 0.940 nan 8.230 nan 0.000 0.493 86 A N 1.929 124.839 122.820 0.150 0.000 2.337 86 A HA 0.715 5.037 4.320 0.002 0.000 0.331 86 A C -0.506 177.189 177.584 0.185 0.000 1.137 86 A CA -0.595 51.538 52.037 0.159 0.000 0.807 86 A CB 0.603 19.672 19.000 0.114 0.000 1.250 86 A HN 0.885 nan 8.150 nan 0.000 0.468 87 K N 0.204 120.608 120.400 0.007 0.000 2.319 87 K HA 0.224 4.545 4.320 0.002 0.000 0.265 87 K C 1.095 177.567 176.600 -0.213 0.000 1.000 87 K CA 0.683 56.769 56.287 -0.334 0.000 0.943 87 K CB 0.550 32.734 32.500 -0.527 0.000 0.950 87 K HN 0.822 nan 8.250 nan 0.000 0.485 88 T N -1.672 112.725 114.554 -0.262 0.000 3.057 88 T HA 0.253 4.605 4.350 0.002 0.000 0.254 88 T C 0.354 174.988 174.700 -0.110 0.000 1.094 88 T CA -0.118 61.901 62.100 -0.135 0.000 1.088 88 T CB 0.296 69.092 68.868 -0.119 0.000 0.934 88 T HN 0.531 nan 8.240 nan 0.000 0.497 89 A N 0.888 123.614 122.820 -0.156 0.000 2.566 89 A HA 0.698 5.019 4.320 0.002 0.000 0.297 89 A C -1.053 176.471 177.584 -0.100 0.000 1.059 89 A CA -0.962 51.023 52.037 -0.087 0.000 0.691 89 A CB 1.241 20.197 19.000 -0.073 0.000 1.282 89 A HN 0.223 nan 8.150 nan 0.000 0.401 90 M N 3.699 123.296 119.600 -0.005 0.000 2.135 90 M HA 0.306 4.787 4.480 0.002 0.000 0.345 90 M C -0.443 175.896 176.300 0.065 0.000 1.340 90 M CA -0.974 54.352 55.300 0.043 0.000 1.162 90 M CB -0.337 32.372 32.600 0.181 0.000 1.570 90 M HN 0.686 nan 8.290 nan 0.000 0.454 91 D N 2.537 122.971 120.400 0.056 0.000 2.253 91 D HA 0.163 4.804 4.640 0.002 0.000 0.249 91 D C -0.230 176.158 176.300 0.146 0.000 1.049 91 D CA -0.436 53.611 54.000 0.078 0.000 0.929 91 D CB 0.882 41.709 40.800 0.046 0.000 1.176 91 D HN 0.459 nan 8.370 nan 0.000 0.437 92 D N 1.023 121.494 120.400 0.118 0.000 2.149 92 D HA -0.147 4.494 4.640 0.002 0.000 0.198 92 D C 1.981 178.374 176.300 0.155 0.000 0.990 92 D CA 1.594 55.678 54.000 0.139 0.000 0.839 92 D CB -0.321 40.544 40.800 0.108 0.000 0.948 92 D HN 0.622 nan 8.370 nan 0.000 0.460 93 A N 1.125 124.028 122.820 0.138 0.000 1.892 93 A HA -0.213 4.109 4.320 0.002 0.000 0.218 93 A C 2.190 179.875 177.584 0.170 0.000 1.188 93 A CA 1.397 53.513 52.037 0.132 0.000 0.631 93 A CB -1.255 17.821 19.000 0.127 0.000 0.822 93 A HN 0.457 nan 8.150 nan 0.000 0.447 94 W N 0.486 121.799 121.300 0.021 0.000 2.355 94 W HA -0.146 4.516 4.660 0.002 0.000 0.309 94 W C 1.783 178.327 176.519 0.041 0.000 1.206 94 W CA 1.617 58.972 57.345 0.018 0.000 1.284 94 W CB -0.271 29.183 29.460 -0.009 0.000 1.145 94 W HN 0.326 nan 8.180 nan 0.000 0.502 95 L N 0.537 121.880 121.223 0.199 0.000 2.079 95 L HA -0.241 4.100 4.340 0.002 0.000 0.210 95 L C 2.374 179.301 176.870 0.096 0.000 1.081 95 L CA 1.596 56.529 54.840 0.156 0.000 0.752 95 L CB -0.871 41.330 42.059 0.237 0.000 0.896 95 L HN -0.017 nan 8.230 nan 0.000 0.433 96 E N -0.219 120.022 120.200 0.069 0.000 2.072 96 E HA -0.177 4.174 4.350 0.002 0.000 0.191 96 E C 2.361 178.900 176.600 -0.102 0.000 0.985 96 E CA 0.725 57.102 56.400 -0.037 0.000 0.801 96 E CB -0.039 29.639 29.700 -0.036 0.000 0.750 96 E HN 0.396 nan 8.360 nan 0.000 0.452 97 R N 0.562 120.964 120.500 -0.164 0.000 2.081 97 R HA -0.121 4.220 4.340 0.002 0.000 0.235 97 R C 2.453 178.592 176.300 -0.269 0.000 1.131 97 R CA 1.130 57.079 56.100 -0.252 0.000 0.960 97 R CB -0.437 29.607 30.300 -0.425 0.000 0.856 97 R HN 0.085 nan 8.270 nan 0.000 0.436 98 V N 0.383 120.107 119.914 -0.316 0.000 2.261 98 V HA -0.215 3.907 4.120 0.002 0.000 0.246 98 V C 2.292 178.358 176.094 -0.047 0.000 1.047 98 V CA 1.741 63.912 62.300 -0.216 0.000 1.015 98 V CB -0.463 31.256 31.823 -0.174 0.000 0.642 98 V HN 0.184 nan 8.190 nan 0.000 0.446 99 V N 0.116 120.046 119.914 0.027 0.000 2.427 99 V HA -0.218 3.904 4.120 0.002 0.000 0.248 99 V C 2.191 178.365 176.094 0.133 0.000 1.051 99 V CA 2.312 64.697 62.300 0.142 0.000 1.048 99 V CB -0.471 31.422 31.823 0.117 0.000 0.666 99 V HN 0.602 nan 8.190 nan 0.000 0.456 100 D N -0.696 119.711 120.400 0.012 0.000 2.144 100 D HA -0.171 4.471 4.640 0.002 0.000 0.200 100 D C 2.084 178.393 176.300 0.015 0.000 0.978 100 D CA 1.380 55.386 54.000 0.010 0.000 0.833 100 D CB -0.123 40.652 40.800 -0.042 0.000 0.961 100 D HN 0.499 nan 8.370 nan 0.000 0.470 101 Q N 1.114 120.898 119.800 -0.026 0.000 2.119 101 Q HA -0.105 4.236 4.340 0.002 0.000 0.201 101 Q C 1.777 177.757 176.000 -0.032 0.000 0.972 101 Q CA 1.278 57.056 55.803 -0.042 0.000 0.847 101 Q CB -0.047 28.639 28.738 -0.087 0.000 0.903 101 Q HN 0.276 nan 8.270 nan 0.000 0.433 102 E N 0.061 120.250 120.200 -0.017 0.000 2.110 102 E HA -0.226 4.126 4.350 0.002 0.000 0.193 102 E C 1.790 178.275 176.600 -0.192 0.000 0.988 102 E CA 1.199 57.523 56.400 -0.127 0.000 0.804 102 E CB -0.055 29.560 29.700 -0.141 0.000 0.745 102 E HN 0.572 nan 8.360 nan 0.000 0.458 103 E N 0.700 120.948 120.200 0.080 0.000 2.106 103 E HA -0.159 4.192 4.350 0.002 0.000 0.192 103 E C 2.024 178.651 176.600 0.045 0.000 0.984 103 E CA 0.868 57.376 56.400 0.179 0.000 0.806 103 E CB -0.024 29.862 29.700 0.310 0.000 0.750 103 E HN 0.169 nan 8.360 nan 0.000 0.458 104 A N 1.239 124.072 122.820 0.022 0.000 1.972 104 A HA -0.165 4.157 4.320 0.002 0.000 0.219 104 A C 1.632 179.207 177.584 -0.014 0.000 1.169 104 A CA 1.641 53.681 52.037 0.005 0.000 0.635 104 A CB -0.265 18.735 19.000 -0.001 0.000 0.810 104 A HN 0.256 nan 8.150 nan 0.000 0.446 105 D N -0.963 119.412 120.400 -0.041 0.000 2.349 105 D HA 0.230 4.871 4.640 0.002 0.000 0.224 105 D C 1.201 177.461 176.300 -0.067 0.000 1.029 105 D CA 1.023 54.996 54.000 -0.046 0.000 0.879 105 D CB -0.091 40.680 40.800 -0.048 0.000 0.906 105 D HN 0.596 nan 8.370 nan 0.000 0.528 106 G N 1.733 110.487 108.800 -0.077 0.000 2.182 106 G HA2 -0.350 3.612 3.960 0.002 0.000 0.248 106 G HA3 -0.350 3.612 3.960 0.002 0.000 0.248 106 G C 0.960 175.774 174.900 -0.143 0.000 1.042 106 G CA -0.123 44.933 45.100 -0.073 0.000 0.775 106 G HN 0.334 nan 8.290 nan 0.000 0.501 107 R N -1.359 118.943 120.500 -0.329 0.000 2.297 107 R HA 0.282 4.624 4.340 0.002 0.000 0.197 107 R C -0.057 175.936 176.300 -0.512 0.000 0.943 107 R CA 0.438 56.252 56.100 -0.476 0.000 1.038 107 R CB 0.208 30.104 30.300 -0.673 0.000 0.957 107 R HN 0.349 nan 8.270 nan 0.000 0.484 108 F N 0.962 120.922 119.950 0.017 0.000 2.482 108 F HA 0.209 4.737 4.527 0.001 0.000 0.331 108 F C 1.062 176.870 175.800 0.013 0.000 1.115 108 F CA -1.924 56.086 58.000 0.017 0.000 0.955 108 F CB 1.099 40.108 39.000 0.015 0.000 1.136 108 F HN -0.104 nan 8.300 nan 0.000 0.452 109 N N -0.010 118.812 118.700 0.204 0.000 2.373 109 N HA 0.007 4.748 4.740 0.002 0.000 0.181 109 N C -0.018 175.549 175.510 0.095 0.000 1.082 109 N CA 0.495 53.613 53.050 0.114 0.000 0.885 109 N CB 0.244 38.779 38.487 0.080 0.000 0.977 109 N HN 0.654 nan 8.380 nan 0.000 0.462 110 T N -4.399 110.218 114.554 0.105 0.000 2.821 110 T HA 0.424 4.775 4.350 0.002 0.000 0.306 110 T C -2.617 172.096 174.700 0.022 0.000 1.313 110 T CA -1.244 60.887 62.100 0.053 0.000 1.012 110 T CB 2.240 71.126 68.868 0.031 0.000 1.298 110 T HN -0.376 nan 8.240 nan 0.000 0.502 111 P HA 0.035 nan 4.420 nan 0.000 0.217 111 P C 1.115 178.363 177.300 -0.086 0.000 1.151 111 P CA 0.922 63.995 63.100 -0.045 0.000 0.828 111 P CB 0.097 31.781 31.700 -0.027 0.000 0.788 112 E N -0.115 120.053 120.200 -0.054 0.000 2.118 112 E HA -0.155 4.197 4.350 0.002 0.000 0.195 112 E C 2.102 178.648 176.600 -0.091 0.000 0.992 112 E CA 1.553 57.919 56.400 -0.057 0.000 0.804 112 E CB -1.241 28.443 29.700 -0.026 0.000 0.741 112 E HN 0.147 nan 8.360 nan 0.000 0.458 113 A N 0.999 123.768 122.820 -0.085 0.000 1.902 113 A HA -0.254 4.068 4.320 0.002 0.000 0.217 113 A C 2.103 179.438 177.584 -0.414 0.000 1.181 113 A CA 1.865 53.845 52.037 -0.096 0.000 0.623 113 A CB -0.445 18.597 19.000 0.070 0.000 0.818 113 A HN 0.177 nan 8.150 nan 0.000 0.443 114 K N -0.331 119.658 120.400 -0.686 0.000 2.025 114 K HA -0.044 4.277 4.320 0.002 0.000 0.207 114 K C 2.172 178.454 176.600 -0.530 0.000 1.049 114 K CA 1.176 56.731 56.287 -1.220 0.000 0.933 114 K CB -0.356 31.660 32.500 -0.805 0.000 0.714 114 K HN 0.328 nan 8.250 nan 0.000 0.438 115 A N 1.172 123.832 122.820 -0.266 0.000 1.908 115 A HA -0.138 4.183 4.320 0.002 0.000 0.218 115 A C 2.330 179.883 177.584 -0.051 0.000 1.181 115 A CA 1.987 53.967 52.037 -0.095 0.000 0.627 115 A CB -0.820 18.144 19.000 -0.060 0.000 0.818 115 A HN 0.512 nan 8.150 nan 0.000 0.445 116 A N 0.119 122.886 122.820 -0.089 0.000 1.898 116 A HA -0.210 4.111 4.320 0.002 0.000 0.216 116 A C 2.095 179.674 177.584 -0.009 0.000 1.181 116 A CA 1.728 53.741 52.037 -0.041 0.000 0.620 116 A CB -0.680 18.301 19.000 -0.032 0.000 0.819 116 A HN 0.653 nan 8.150 nan 0.000 0.442 117 N N -0.842 117.830 118.700 -0.046 0.000 2.120 117 N HA -0.244 4.497 4.740 0.002 0.000 0.188 117 N C 1.795 177.374 175.510 0.114 0.000 1.024 117 N CA 1.936 55.024 53.050 0.063 0.000 0.852 117 N CB -0.382 38.160 38.487 0.091 0.000 1.003 117 N HN 0.659 nan 8.380 nan 0.000 0.424 118 H N 1.293 120.339 119.070 -0.040 0.000 2.353 118 H HA -0.022 4.535 4.556 0.002 0.000 0.300 118 H C 2.259 177.612 175.328 0.041 0.000 1.090 118 H CA 2.035 58.087 56.048 0.007 0.000 1.327 118 H CB -0.185 29.554 29.762 -0.039 0.000 1.383 118 H HN 0.167 nan 8.280 nan 0.000 0.508 119 K N -0.464 119.903 120.400 -0.055 0.000 2.032 119 K HA -0.113 4.209 4.320 0.002 0.000 0.209 119 K C 2.408 178.990 176.600 -0.030 0.000 1.048 119 K CA 1.458 57.689 56.287 -0.094 0.000 0.927 119 K CB -0.589 31.889 32.500 -0.036 0.000 0.712 119 K HN 0.420 nan 8.250 nan 0.000 0.441 120 G N 1.024 109.845 108.800 0.035 0.000 2.418 120 G HA2 -0.288 3.674 3.960 0.002 0.000 0.217 120 G HA3 -0.288 3.674 3.960 0.002 0.000 0.217 120 G C 1.575 176.641 174.900 0.277 0.000 1.158 120 G CA 0.858 46.032 45.100 0.124 0.000 0.771 120 G HN 0.349 nan 8.290 nan 0.000 0.545 121 R N -0.243 120.394 120.500 0.227 0.000 2.081 121 R HA -0.065 4.276 4.340 0.002 0.000 0.235 121 R C 2.572 178.997 176.300 0.209 0.000 1.131 121 R CA 1.873 58.140 56.100 0.279 0.000 0.960 121 R CB -0.522 29.915 30.300 0.227 0.000 0.856 121 R HN 0.307 nan 8.270 nan 0.000 0.436 122 T N 0.132 114.704 114.554 0.031 0.000 2.746 122 T HA -0.189 4.162 4.350 0.002 0.000 0.267 122 T C 1.293 175.983 174.700 -0.016 0.000 1.039 122 T CA 1.466 63.543 62.100 -0.038 0.000 1.142 122 T CB -0.445 68.291 68.868 -0.221 0.000 0.866 122 T HN 0.391 nan 8.240 nan 0.000 0.444 123 Y N 1.093 121.297 120.300 -0.159 0.000 2.128 123 Y HA -0.177 4.376 4.550 0.005 0.000 0.284 123 Y C 1.749 177.427 175.900 -0.369 0.000 1.154 123 Y CA 1.302 59.221 58.100 -0.302 0.000 1.149 123 Y CB -0.540 37.651 38.460 -0.447 0.000 0.976 123 Y HN 0.185 nan 8.280 nan 0.000 0.505 124 F N -0.291 119.749 119.950 0.149 0.000 2.259 124 F HA 0.013 4.541 4.527 0.001 0.000 0.298 124 F C 2.527 178.216 175.800 -0.186 0.000 1.088 124 F CA 0.923 58.914 58.000 -0.016 0.000 1.358 124 F CB -1.057 38.001 39.000 0.098 0.000 1.040 124 F HN 0.155 nan 8.300 nan 0.000 0.505 125 A N -0.052 122.823 122.820 0.092 0.000 1.898 125 A HA -0.170 4.152 4.320 0.002 0.000 0.216 125 A C 2.003 179.565 177.584 -0.038 0.000 1.181 125 A CA 1.953 54.038 52.037 0.079 0.000 0.620 125 A CB -0.735 18.389 19.000 0.208 0.000 0.819 125 A HN 0.229 nan 8.150 nan 0.000 0.442 126 D N -0.736 119.590 120.400 -0.123 0.000 2.178 126 D HA -0.149 4.492 4.640 0.002 0.000 0.202 126 D C 1.853 177.993 176.300 -0.266 0.000 0.974 126 D CA 1.326 55.217 54.000 -0.182 0.000 0.841 126 D CB -0.330 40.327 40.800 -0.238 0.000 0.953 126 D HN 0.545 nan 8.370 nan 0.000 0.478 127 M N 0.085 119.447 119.600 -0.397 0.000 2.149 127 M HA -0.213 4.268 4.480 0.002 0.000 0.261 127 M C 1.881 177.916 176.300 -0.442 0.000 1.064 127 M CA 1.589 56.609 55.300 -0.466 0.000 1.102 127 M CB 0.047 32.328 32.600 -0.532 0.000 1.369 127 M HN 0.073 nan 8.290 nan 0.000 0.408 128 H N -0.382 118.512 119.070 -0.294 0.000 2.355 128 H HA 0.046 4.603 4.556 0.002 0.000 0.303 128 H C 2.182 177.447 175.328 -0.106 0.000 1.061 128 H CA 1.300 57.208 56.048 -0.234 0.000 1.368 128 H CB -0.194 29.347 29.762 -0.369 0.000 1.412 128 H HN 0.460 nan 8.280 nan 0.000 0.523 129 R N 0.311 120.833 120.500 0.037 0.000 2.062 129 R HA -0.061 4.281 4.340 0.002 0.000 0.231 129 R C 2.412 178.700 176.300 -0.020 0.000 1.136 129 R CA 1.394 57.511 56.100 0.029 0.000 0.948 129 R CB -0.191 30.127 30.300 0.029 0.000 0.845 129 R HN 0.053 nan 8.270 nan 0.000 0.430 130 V N 1.123 120.997 119.914 -0.067 0.000 2.326 130 V HA -0.134 3.988 4.120 0.002 0.000 0.238 130 V C 1.648 177.689 176.094 -0.089 0.000 1.038 130 V CA 1.655 63.907 62.300 -0.079 0.000 1.032 130 V CB -0.373 31.386 31.823 -0.107 0.000 0.675 130 V HN 0.199 nan 8.190 nan 0.000 0.467 131 D N 0.654 120.976 120.400 -0.130 0.000 2.087 131 D HA -0.058 4.583 4.640 0.002 0.000 0.201 131 D C 2.131 178.374 176.300 -0.096 0.000 0.980 131 D CA 1.321 55.246 54.000 -0.125 0.000 0.849 131 D CB -0.335 40.362 40.800 -0.172 0.000 1.001 131 D HN 0.258 nan 8.370 nan 0.000 0.452 132 L N 0.151 121.306 121.223 -0.114 0.000 2.291 132 L HA -0.028 4.314 4.340 0.002 0.000 0.214 132 L C 0.391 177.252 176.870 -0.015 0.000 1.120 132 L CA 0.395 55.195 54.840 -0.067 0.000 0.799 132 L CB -0.243 41.765 42.059 -0.086 0.000 0.925 132 L HN -0.020 nan 8.230 nan 0.000 0.446 133 K N 1.304 121.699 120.400 -0.008 0.000 3.096 133 K HA -0.191 4.130 4.320 0.002 0.000 0.266 133 K C -0.101 176.529 176.600 0.051 0.000 1.043 133 K CA 1.095 57.393 56.287 0.017 0.000 0.758 133 K CB -1.751 30.751 32.500 0.003 0.000 1.260 133 K HN 0.673 nan 8.250 nan 0.000 0.481 134 D N -1.005 119.454 120.400 0.098 0.000 2.673 134 D HA -0.005 4.636 4.640 0.002 0.000 0.278 134 D C 0.707 177.121 176.300 0.191 0.000 1.393 134 D CA -0.023 54.058 54.000 0.134 0.000 0.805 134 D CB 0.111 41.001 40.800 0.150 0.000 1.110 134 D HN 0.175 nan 8.370 nan 0.000 0.476 135 D N 1.553 122.069 120.400 0.193 0.000 2.221 135 D HA -0.246 4.395 4.640 0.002 0.000 0.204 135 D C 1.169 177.585 176.300 0.194 0.000 0.982 135 D CA 1.081 55.242 54.000 0.267 0.000 0.857 135 D CB -0.138 40.810 40.800 0.246 0.000 0.934 135 D HN 0.365 nan 8.370 nan 0.000 0.475 136 D N 0.855 121.322 120.400 0.113 0.000 2.097 136 D HA -0.218 4.423 4.640 0.002 0.000 0.197 136 D C 1.885 178.229 176.300 0.074 0.000 0.984 136 D CA 1.048 55.087 54.000 0.064 0.000 0.826 136 D CB -0.595 40.229 40.800 0.041 0.000 0.973 136 D HN 0.103 nan 8.370 nan 0.000 0.460 137 Q N -0.684 119.174 119.800 0.098 0.000 2.172 137 Q HA -0.062 4.280 4.340 0.002 0.000 0.200 137 Q C 1.936 178.009 176.000 0.121 0.000 0.964 137 Q CA 0.643 56.501 55.803 0.092 0.000 0.855 137 Q CB -0.650 28.140 28.738 0.087 0.000 0.918 137 Q HN 0.524 nan 8.270 nan 0.000 0.444 138 W N 1.327 122.572 121.300 -0.091 0.000 2.358 138 W HA -0.107 4.554 4.660 0.002 0.000 0.303 138 W C 1.842 178.293 176.519 -0.113 0.000 1.208 138 W CA 1.444 58.668 57.345 -0.201 0.000 1.274 138 W CB -0.326 28.785 29.460 -0.581 0.000 1.138 138 W HN 0.058 nan 8.180 nan 0.000 0.515 139 M N 0.108 119.592 119.600 -0.192 0.000 2.200 139 M HA -0.072 4.409 4.480 0.002 0.000 0.265 139 M C 2.325 178.565 176.300 -0.100 0.000 1.066 139 M CA 1.687 56.795 55.300 -0.320 0.000 1.127 139 M CB -0.895 31.573 32.600 -0.220 0.000 1.379 139 M HN 0.083 nan 8.290 nan 0.000 0.420 140 A N 0.885 123.714 122.820 0.014 0.000 1.933 140 A HA -0.178 4.144 4.320 0.002 0.000 0.218 140 A C 2.106 179.806 177.584 0.192 0.000 1.175 140 A CA 1.693 53.811 52.037 0.134 0.000 0.628 140 A CB -0.506 18.573 19.000 0.132 0.000 0.814 140 A HN 0.427 nan 8.150 nan 0.000 0.444 141 K N -0.630 119.817 120.400 0.078 0.000 2.057 141 K HA -0.151 4.170 4.320 0.002 0.000 0.207 141 K C 2.203 178.879 176.600 0.127 0.000 1.049 141 K CA 1.397 57.737 56.287 0.087 0.000 0.931 141 K CB -0.132 32.400 32.500 0.053 0.000 0.714 141 K HN 0.420 nan 8.250 nan 0.000 0.440 142 Q N 0.355 120.170 119.800 0.026 0.000 2.170 142 Q HA -0.098 4.244 4.340 0.002 0.000 0.203 142 Q C 2.238 178.454 176.000 0.360 0.000 0.976 142 Q CA 1.035 56.902 55.803 0.107 0.000 0.858 142 Q CB -0.394 28.275 28.738 -0.115 0.000 0.907 142 Q HN 0.156 nan 8.270 nan 0.000 0.433 143 V N 0.016 120.139 119.914 0.348 0.000 2.358 143 V HA -0.228 3.893 4.120 0.002 0.000 0.246 143 V C 1.876 178.084 176.094 0.190 0.000 1.047 143 V CA 1.412 63.940 62.300 0.379 0.000 1.035 143 V CB -0.706 31.299 31.823 0.303 0.000 0.658 143 V HN 0.218 nan 8.190 nan 0.000 0.452 144 Y N -0.337 120.011 120.300 0.081 0.000 2.274 144 Y HA -0.175 4.376 4.550 0.002 0.000 0.290 144 Y C 2.240 178.144 175.900 0.007 0.000 1.145 144 Y CA 1.590 59.689 58.100 -0.002 0.000 1.203 144 Y CB -0.247 38.216 38.460 0.006 0.000 0.984 144 Y HN 0.157 nan 8.280 nan 0.000 0.533 145 L N -0.062 121.289 121.223 0.212 0.000 2.083 145 L HA -0.249 4.093 4.340 0.002 0.000 0.209 145 L C 2.409 179.351 176.870 0.119 0.000 1.083 145 L CA 1.514 56.450 54.840 0.160 0.000 0.752 145 L CB -0.431 41.737 42.059 0.182 0.000 0.899 145 L HN 0.232 nan 8.230 nan 0.000 0.433 146 N N -0.186 118.592 118.700 0.131 0.000 2.120 146 N HA -0.173 4.568 4.740 0.002 0.000 0.188 146 N C 1.750 177.272 175.510 0.020 0.000 1.024 146 N CA 1.877 54.952 53.050 0.043 0.000 0.852 146 N CB -0.113 38.324 38.487 -0.084 0.000 1.003 146 N HN 0.259 nan 8.380 nan 0.000 0.424 147 V N 0.811 120.604 119.914 -0.203 0.000 2.332 147 V HA -0.174 3.948 4.120 0.002 0.000 0.248 147 V C 2.537 178.547 176.094 -0.141 0.000 1.055 147 V CA 2.006 64.000 62.300 -0.511 0.000 1.038 147 V CB -1.275 30.067 31.823 -0.801 0.000 0.651 147 V HN 0.433 nan 8.190 nan 0.000 0.450 148 G N -0.147 108.619 108.800 -0.057 0.000 2.418 148 G HA2 -0.369 3.592 3.960 0.002 0.000 0.217 148 G HA3 -0.369 3.592 3.960 0.002 0.000 0.217 148 G C 1.423 176.336 174.900 0.023 0.000 1.158 148 G CA 1.258 46.358 45.100 0.000 0.000 0.771 148 G HN 0.595 nan 8.290 nan 0.000 0.545 149 N N -0.475 118.255 118.700 0.050 0.000 2.084 149 N HA -0.129 4.613 4.740 0.002 0.000 0.190 149 N C 1.871 177.423 175.510 0.070 0.000 1.030 149 N CA 1.291 54.376 53.050 0.058 0.000 0.849 149 N CB -0.339 38.194 38.487 0.075 0.000 1.012 149 N HN 0.236 nan 8.380 nan 0.000 0.423 150 F N 1.019 120.932 119.950 -0.062 0.000 2.102 150 F HA -0.049 4.480 4.527 0.002 0.000 0.298 150 F C 1.839 177.600 175.800 -0.064 0.000 1.105 150 F CA 1.303 59.270 58.000 -0.054 0.000 1.239 150 F CB -0.411 38.610 39.000 0.035 0.000 0.991 150 F HN 0.073 nan 8.300 nan 0.000 0.474 151 L N -0.571 120.642 121.223 -0.017 0.000 2.042 151 L HA -0.227 4.114 4.340 0.002 0.000 0.210 151 L C 2.402 179.180 176.870 -0.154 0.000 1.076 151 L CA 1.071 55.840 54.840 -0.119 0.000 0.749 151 L CB -0.852 41.176 42.059 -0.053 0.000 0.893 151 L HN 0.267 nan 8.230 nan 0.000 0.432 152 L N 0.033 121.195 121.223 -0.102 0.000 2.109 152 L HA 0.004 4.345 4.340 0.002 0.000 0.207 152 L C 2.343 179.138 176.870 -0.124 0.000 1.086 152 L CA 1.843 56.630 54.840 -0.089 0.000 0.760 152 L CB -0.896 41.135 42.059 -0.047 0.000 0.910 152 L HN 0.103 nan 8.230 nan 0.000 0.437 153 G N -0.688 108.018 108.800 -0.158 0.000 2.421 153 G HA2 -0.217 3.745 3.960 0.002 0.000 0.216 153 G HA3 -0.217 3.745 3.960 0.002 0.000 0.216 153 G C 1.566 176.312 174.900 -0.256 0.000 1.171 153 G CA 1.406 46.397 45.100 -0.182 0.000 0.775 153 G HN 0.440 nan 8.290 nan 0.000 0.543 154 V N -0.478 119.187 119.914 -0.413 0.000 2.515 154 V HA 0.085 4.207 4.120 0.002 0.000 0.250 154 V C 2.723 178.679 176.094 -0.230 0.000 1.058 154 V CA 1.942 64.001 62.300 -0.402 0.000 1.064 154 V CB -1.235 30.235 31.823 -0.589 0.000 0.675 154 V HN 0.278 nan 8.190 nan 0.000 0.461 155 G N 0.143 108.831 108.800 -0.187 0.000 2.408 155 G HA2 -0.093 3.869 3.960 0.002 0.000 0.217 155 G HA3 -0.093 3.869 3.960 0.002 0.000 0.217 155 G C 1.657 176.508 174.900 -0.083 0.000 1.150 155 G CA 0.972 46.005 45.100 -0.111 0.000 0.776 155 G HN 0.887 nan 8.290 nan 0.000 0.542 156 A N 0.154 122.918 122.820 -0.093 0.000 2.119 156 A HA 0.255 4.576 4.320 0.002 0.000 0.217 156 A C 2.233 179.777 177.584 -0.068 0.000 1.153 156 A CA 0.998 52.993 52.037 -0.069 0.000 0.692 156 A CB -0.249 18.709 19.000 -0.069 0.000 0.799 156 A HN 0.400 nan 8.150 nan 0.000 0.458 157 M N -1.475 118.071 119.600 -0.090 0.000 2.561 157 M HA 0.165 4.646 4.480 0.002 0.000 0.238 157 M C 1.340 177.614 176.300 -0.044 0.000 1.131 157 M CA 0.788 56.041 55.300 -0.078 0.000 1.046 157 M CB 0.310 32.840 32.600 -0.117 0.000 1.532 157 M HN 0.587 nan 8.290 nan 0.000 0.497 158 G N 1.441 110.222 108.800 -0.032 0.000 2.143 158 G HA2 -0.228 3.733 3.960 0.002 0.000 0.249 158 G HA3 -0.228 3.733 3.960 0.002 0.000 0.249 158 G C -0.036 174.885 174.900 0.036 0.000 0.981 158 G CA -0.150 44.960 45.100 0.016 0.000 0.665 158 G HN 0.390 nan 8.290 nan 0.000 0.528 159 L N 0.103 121.298 121.223 -0.046 0.000 2.387 159 L HA 0.607 4.948 4.340 0.002 0.000 0.266 159 L C -0.067 176.758 176.870 -0.076 0.000 1.059 159 L CA -1.068 53.703 54.840 -0.115 0.000 0.801 159 L CB 0.927 42.867 42.059 -0.199 0.000 1.223 159 L HN -0.013 nan 8.230 nan 0.000 0.456 160 D N 0.413 120.778 120.400 -0.058 0.000 2.198 160 D HA 0.731 5.373 4.640 0.002 0.000 0.247 160 D C -0.698 175.645 176.300 0.071 0.000 1.010 160 D CA -0.072 53.915 54.000 -0.022 0.000 0.880 160 D CB 2.374 43.177 40.800 0.006 0.000 1.209 160 D HN 0.605 nan 8.370 nan 0.000 0.451 161 A N 0.554 123.377 122.820 0.004 0.000 2.599 161 A HA 0.661 4.982 4.320 0.002 0.000 0.290 161 A C -1.747 175.873 177.584 0.060 0.000 1.101 161 A CA -0.672 51.450 52.037 0.143 0.000 0.674 161 A CB 1.921 20.940 19.000 0.032 0.000 1.277 161 A HN 0.338 nan 8.150 nan 0.000 0.419 162 V N 1.730 121.732 119.914 0.148 0.000 2.697 162 V HA 0.656 4.777 4.120 0.002 0.000 0.300 162 V C -2.895 173.231 176.094 0.054 0.000 1.115 162 V CA -1.697 60.640 62.300 0.062 0.000 0.912 162 V CB 2.609 34.497 31.823 0.109 0.000 1.024 162 V HN 0.793 nan 8.190 nan 0.000 0.431 163 P HA 0.453 nan 4.420 nan 0.000 0.280 163 P C -0.912 176.392 177.300 0.007 0.000 1.244 163 P CA -0.078 63.006 63.100 -0.027 0.000 0.784 163 P CB 1.258 32.922 31.700 -0.061 0.000 0.913 164 I N 2.586 123.159 120.570 0.004 0.000 2.478 164 I HA 0.239 4.410 4.170 0.002 0.000 0.287 164 I C 1.062 177.291 176.117 0.186 0.000 1.042 164 I CA -0.270 61.073 61.300 0.072 0.000 1.067 164 I CB 2.449 40.479 38.000 0.050 0.000 1.233 164 I HN 0.314 nan 8.210 nan 0.000 0.431 165 E N 3.527 123.834 120.200 0.178 0.000 2.447 165 E HA 0.115 4.467 4.350 0.002 0.000 0.204 165 E C 1.331 177.893 176.600 -0.063 0.000 0.977 165 E CA -0.158 56.337 56.400 0.159 0.000 0.950 165 E CB 0.747 30.502 29.700 0.093 0.000 0.975 165 E HN 0.796 nan 8.360 nan 0.000 0.496 166 G N 2.021 110.803 108.800 -0.029 0.000 3.102 166 G HA2 0.271 4.232 3.960 0.002 0.000 0.264 166 G HA3 0.271 4.232 3.960 0.002 0.000 0.264 166 G C -0.430 174.071 174.900 -0.665 0.000 0.788 166 G CA 0.045 44.943 45.100 -0.337 0.000 2.029 166 G HN 0.096 nan 8.290 nan 0.000 0.608 167 F N -1.346 117.932 119.950 -1.121 0.000 2.645 167 F HA 0.547 5.076 4.527 0.002 0.000 0.310 167 F C -1.197 174.321 175.800 -0.470 0.000 1.102 167 F CA -2.302 55.303 58.000 -0.658 0.000 0.952 167 F CB 1.475 40.349 39.000 -0.210 0.000 1.326 167 F HN -0.016 nan 8.300 nan 0.000 0.456 168 D N 1.865 122.284 120.400 0.032 0.000 2.393 168 D HA 0.380 5.022 4.640 0.002 0.000 0.232 168 D C 0.942 177.292 176.300 0.083 0.000 1.192 168 D CA 0.353 54.404 54.000 0.084 0.000 0.882 168 D CB 1.751 42.701 40.800 0.250 0.000 1.038 168 D HN 0.836 nan 8.370 nan 0.000 0.499 169 A N 3.885 126.610 122.820 -0.159 0.000 1.969 169 A HA -0.052 4.270 4.320 0.002 0.000 0.218 169 A C 2.101 179.763 177.584 0.130 0.000 1.169 169 A CA 1.570 53.645 52.037 0.063 0.000 0.635 169 A CB -0.246 18.707 19.000 -0.079 0.000 0.810 169 A HN 0.617 nan 8.150 nan 0.000 0.445 170 A N 0.144 123.011 122.820 0.078 0.000 1.902 170 A HA -0.100 4.221 4.320 0.002 0.000 0.217 170 A C 2.108 179.757 177.584 0.108 0.000 1.181 170 A CA 1.557 53.644 52.037 0.083 0.000 0.623 170 A CB -0.565 18.472 19.000 0.061 0.000 0.818 170 A HN 0.499 nan 8.150 nan 0.000 0.443 171 I N -1.058 119.589 120.570 0.128 0.000 2.252 171 I HA -0.201 3.971 4.170 0.002 0.000 0.245 171 I C 2.414 178.629 176.117 0.164 0.000 1.102 171 I CA 0.988 62.367 61.300 0.131 0.000 1.385 171 I CB -0.251 37.835 38.000 0.143 0.000 1.064 171 I HN 0.339 nan 8.210 nan 0.000 0.414 172 L N 0.926 122.290 121.223 0.235 0.000 2.056 172 L HA -0.220 4.121 4.340 0.002 0.000 0.207 172 L C 1.905 178.952 176.870 0.296 0.000 1.078 172 L CA 2.001 57.018 54.840 0.295 0.000 0.749 172 L CB -0.841 41.421 42.059 0.338 0.000 0.901 172 L HN 0.154 nan 8.230 nan 0.000 0.433 173 D N -0.307 120.227 120.400 0.223 0.000 2.104 173 D HA -0.197 4.444 4.640 0.002 0.000 0.194 173 D C 2.116 178.510 176.300 0.158 0.000 0.994 173 D CA 1.519 55.630 54.000 0.185 0.000 0.830 173 D CB -0.030 40.851 40.800 0.136 0.000 0.959 173 D HN 0.481 nan 8.370 nan 0.000 0.452 174 E N 0.139 120.408 120.200 0.116 0.000 2.058 174 E HA -0.214 4.137 4.350 0.002 0.000 0.194 174 E C 1.919 178.539 176.600 0.033 0.000 0.997 174 E CA 1.022 57.463 56.400 0.067 0.000 0.801 174 E CB -0.019 29.711 29.700 0.050 0.000 0.746 174 E HN 0.136 nan 8.360 nan 0.000 0.450 175 E N 0.234 120.449 120.200 0.025 0.000 2.160 175 E HA -0.163 4.189 4.350 0.002 0.000 0.195 175 E C 0.819 177.210 176.600 -0.348 0.000 0.991 175 E CA 1.173 57.481 56.400 -0.153 0.000 0.810 175 E CB -0.066 29.538 29.700 -0.160 0.000 0.742 175 E HN 0.223 nan 8.360 nan 0.000 0.466 176 F N -1.044 118.917 119.950 0.019 0.000 2.654 176 F HA 0.363 4.892 4.527 0.003 0.000 0.303 176 F C 1.322 177.129 175.800 0.012 0.000 1.099 176 F CA 0.188 58.194 58.000 0.010 0.000 1.270 176 F CB 0.867 39.870 39.000 0.005 0.000 1.024 176 F HN 0.106 nan 8.300 nan 0.000 0.548 177 G N 1.345 110.218 108.800 0.123 0.000 2.341 177 G HA2 -0.314 3.647 3.960 0.002 0.000 0.292 177 G HA3 -0.314 3.647 3.960 0.002 0.000 0.292 177 G C 1.125 176.087 174.900 0.104 0.000 1.021 177 G CA 0.665 45.816 45.100 0.085 0.000 0.905 177 G HN 0.483 nan 8.290 nan 0.000 0.508 178 L N -1.025 120.282 121.223 0.139 0.000 2.093 178 L HA -0.068 4.274 4.340 0.002 0.000 0.208 178 L C 2.972 179.903 176.870 0.101 0.000 1.085 178 L CA 1.692 56.618 54.840 0.144 0.000 0.755 178 L CB -0.509 41.647 42.059 0.162 0.000 0.904 178 L HN 0.233 nan 8.230 nan 0.000 0.435 179 K N 0.961 121.403 120.400 0.070 0.000 2.020 179 K HA -0.235 4.087 4.320 0.002 0.000 0.212 179 K C 1.907 178.505 176.600 -0.003 0.000 1.050 179 K CA 1.942 58.245 56.287 0.027 0.000 0.929 179 K CB -0.056 32.461 32.500 0.029 0.000 0.714 179 K HN 0.270 nan 8.250 nan 0.000 0.443 180 E N 0.279 120.485 120.200 0.010 0.000 2.268 180 E HA -0.081 4.271 4.350 0.002 0.000 0.195 180 E C 1.559 178.148 176.600 -0.017 0.000 0.995 180 E CA 1.013 57.410 56.400 -0.004 0.000 0.836 180 E CB 0.056 29.761 29.700 0.008 0.000 0.763 180 E HN 0.290 nan 8.360 nan 0.000 0.491 181 K N -0.807 119.596 120.400 0.005 0.000 2.393 181 K HA 0.178 4.500 4.320 0.002 0.000 0.193 181 K C 0.671 177.167 176.600 -0.174 0.000 1.026 181 K CA 0.516 56.809 56.287 0.010 0.000 1.064 181 K CB 0.622 33.200 32.500 0.131 0.000 0.833 181 K HN 0.208 nan 8.250 nan 0.000 0.521 182 G N 1.343 109.998 108.800 -0.242 0.000 2.142 182 G HA2 -0.236 3.725 3.960 0.002 0.000 0.225 182 G HA3 -0.236 3.725 3.960 0.002 0.000 0.225 182 G C -0.302 174.122 174.900 -0.794 0.000 1.015 182 G CA -0.272 44.529 45.100 -0.498 0.000 0.716 182 G HN 0.164 nan 8.290 nan 0.000 0.508 183 F N -1.028 118.851 119.950 -0.120 0.000 2.620 183 F HA 0.861 5.389 4.527 0.002 0.000 0.320 183 F C 0.317 176.088 175.800 -0.049 0.000 1.069 183 F CA -0.480 57.452 58.000 -0.112 0.000 0.953 183 F CB 2.413 41.328 39.000 -0.143 0.000 1.322 183 F HN 0.087 nan 8.300 nan 0.000 0.479 184 T N 0.449 115.120 114.554 0.195 0.000 2.993 184 T HA 0.482 4.834 4.350 0.002 0.000 0.312 184 T C -1.124 173.666 174.700 0.151 0.000 1.115 184 T CA -0.724 61.460 62.100 0.140 0.000 1.027 184 T CB 0.881 69.806 68.868 0.096 0.000 1.116 184 T HN 0.759 nan 8.240 nan 0.000 0.464 185 S N 4.525 120.327 115.700 0.170 0.000 2.548 185 S HA 0.494 4.965 4.470 0.002 0.000 0.277 185 S C 0.900 175.690 174.600 0.316 0.000 1.315 185 S CA -0.694 57.633 58.200 0.212 0.000 1.050 185 S CB 0.718 64.070 63.200 0.254 0.000 0.918 185 S HN 0.675 nan 8.310 nan 0.000 0.497 186 L N 1.919 123.326 121.223 0.308 0.000 2.641 186 L HA 0.383 4.725 4.340 0.002 0.000 0.207 186 L C -0.521 176.569 176.870 0.366 0.000 1.049 186 L CA -0.037 54.987 54.840 0.307 0.000 0.866 186 L CB 0.271 42.448 42.059 0.197 0.000 1.264 186 L HN 0.500 nan 8.230 nan 0.000 0.483 187 V N 0.458 120.459 119.914 0.145 0.000 2.760 187 V HA 0.420 4.542 4.120 0.002 0.000 0.309 187 V C -0.650 175.350 176.094 -0.156 0.000 1.077 187 V CA -0.702 61.592 62.300 -0.010 0.000 0.910 187 V CB 2.774 34.373 31.823 -0.373 0.000 1.008 187 V HN -0.201 nan 8.190 nan 0.000 0.424 188 V N 4.330 124.056 119.914 -0.314 0.000 2.435 188 V HA 0.551 4.672 4.120 0.002 0.000 0.290 188 V C -0.406 175.610 176.094 -0.130 0.000 1.030 188 V CA -0.512 61.588 62.300 -0.333 0.000 0.881 188 V CB 1.941 33.412 31.823 -0.587 0.000 0.983 188 V HN 0.626 nan 8.190 nan 0.000 0.445 189 V N 7.223 127.120 119.914 -0.028 0.000 2.340 189 V HA 0.337 4.458 4.120 0.002 0.000 0.277 189 V C -2.578 173.537 176.094 0.036 0.000 1.017 189 V CA -1.728 60.604 62.300 0.052 0.000 0.820 189 V CB 1.620 33.566 31.823 0.205 0.000 1.028 189 V HN 0.718 nan 8.190 nan 0.000 0.436 190 P HA 0.340 nan 4.420 nan 0.000 0.276 190 P C -0.729 176.476 177.300 -0.158 0.000 1.230 190 P CA 0.042 63.016 63.100 -0.211 0.000 0.776 190 P CB 1.240 32.709 31.700 -0.385 0.000 0.888 191 V N 2.492 122.293 119.914 -0.188 0.000 2.789 191 V HA 0.908 5.030 4.120 0.002 0.000 0.311 191 V C 0.599 176.641 176.094 -0.087 0.000 1.073 191 V CA 0.069 62.349 62.300 -0.033 0.000 0.921 191 V CB 1.686 33.530 31.823 0.034 0.000 1.009 191 V HN 0.890 nan 8.190 nan 0.000 0.426 192 G N 2.332 111.175 108.800 0.071 0.000 2.566 192 G HA2 0.268 4.229 3.960 0.002 0.000 0.138 192 G HA3 0.268 4.229 3.960 0.002 0.000 0.138 192 G C -1.463 173.382 174.900 -0.092 0.000 1.133 192 G CA -0.549 44.562 45.100 0.019 0.000 1.037 192 G HN 0.613 nan 8.290 nan 0.000 0.491 193 H N 1.219 120.481 119.070 0.320 0.000 2.589 193 H HA 0.380 4.937 4.556 0.002 0.000 0.351 193 H C -0.303 175.078 175.328 0.088 0.000 1.074 193 H CA -0.384 55.756 56.048 0.154 0.000 1.203 193 H CB 1.365 31.156 29.762 0.047 0.000 1.558 193 H HN 0.790 nan 8.280 nan 0.000 0.522 194 H N 1.241 120.329 119.070 0.031 0.000 2.771 194 H HA 0.167 4.725 4.556 0.002 0.000 0.364 194 H C -0.130 175.195 175.328 -0.005 0.000 1.133 194 H CA -0.279 55.690 56.048 -0.131 0.000 1.423 194 H CB 0.745 30.434 29.762 -0.123 0.000 1.425 194 H HN 0.539 nan 8.280 nan 0.000 0.606 195 S N 1.371 117.056 115.700 -0.025 0.000 2.681 195 S HA 0.159 4.631 4.470 0.002 0.000 0.270 195 S C 1.415 176.019 174.600 0.007 0.000 1.209 195 S CA -0.390 57.790 58.200 -0.033 0.000 0.988 195 S CB 1.020 64.245 63.200 0.042 0.000 1.006 195 S HN 0.467 nan 8.310 nan 0.000 0.558 196 V N 0.818 120.735 119.914 0.005 0.000 2.720 196 V HA -0.081 4.040 4.120 0.002 0.000 0.256 196 V C 2.078 178.228 176.094 0.092 0.000 1.082 196 V CA 1.866 64.191 62.300 0.043 0.000 1.101 196 V CB -1.344 30.493 31.823 0.023 0.000 0.693 196 V HN 0.807 nan 8.190 nan 0.000 0.479 197 E N -0.210 120.049 120.200 0.098 0.000 2.481 197 E HA -0.041 4.310 4.350 0.002 0.000 0.195 197 E C 0.850 177.560 176.600 0.183 0.000 1.047 197 E CA 0.121 56.602 56.400 0.135 0.000 0.867 197 E CB -0.293 29.482 29.700 0.125 0.000 0.858 197 E HN 0.500 nan 8.360 nan 0.000 0.513 198 D N 0.254 120.733 120.400 0.131 0.000 2.441 198 D HA -0.077 4.564 4.640 0.002 0.000 0.243 198 D C 0.604 176.865 176.300 -0.065 0.000 1.257 198 D CA -0.258 53.750 54.000 0.013 0.000 1.027 198 D CB -0.317 40.507 40.800 0.039 0.000 1.084 198 D HN 0.095 nan 8.370 nan 0.000 0.514 199 F N 2.217 122.180 119.950 0.022 0.000 2.250 199 F HA -0.111 4.418 4.527 0.003 0.000 0.301 199 F C 1.621 177.398 175.800 -0.039 0.000 1.077 199 F CA 0.524 58.521 58.000 -0.004 0.000 1.348 199 F CB -0.937 38.069 39.000 0.010 0.000 1.040 199 F HN 0.191 nan 8.300 nan 0.000 0.509 200 N N 0.924 119.127 118.700 -0.827 0.000 2.550 200 N HA 0.000 4.742 4.740 0.002 0.000 0.186 200 N C 1.725 176.978 175.510 -0.428 0.000 1.110 200 N CA 0.845 53.602 53.050 -0.488 0.000 0.912 200 N CB -0.294 37.899 38.487 -0.490 0.000 0.968 200 N HN 0.418 nan 8.380 nan 0.000 0.448 201 A N -0.950 121.512 122.820 -0.597 0.000 2.014 201 A HA -0.059 4.263 4.320 0.002 0.000 0.218 201 A C 2.051 179.309 177.584 -0.543 0.000 1.163 201 A CA 1.824 53.246 52.037 -1.024 0.000 0.652 201 A CB -0.624 17.846 19.000 -0.884 0.000 0.808 201 A HN 0.486 nan 8.150 nan 0.000 0.449 202 T N -3.077 111.310 114.554 -0.278 0.000 3.001 202 T HA 0.421 4.772 4.350 0.002 0.000 0.251 202 T C 0.507 175.154 174.700 -0.088 0.000 1.040 202 T CA -0.326 61.686 62.100 -0.147 0.000 0.985 202 T CB -0.348 68.482 68.868 -0.065 0.000 1.011 202 T HN 0.161 nan 8.240 nan 0.000 0.509 203 L N 3.717 124.898 121.223 -0.070 0.000 2.426 203 L HA 0.332 4.673 4.340 0.002 0.000 0.271 203 L C -1.665 175.183 176.870 -0.037 0.000 1.169 203 L CA -1.959 52.873 54.840 -0.015 0.000 0.836 203 L CB 0.140 42.224 42.059 0.042 0.000 1.112 203 L HN 0.139 nan 8.230 nan 0.000 0.465 204 P HA 0.074 nan 4.420 nan 0.000 0.269 204 P C -1.073 176.220 177.300 -0.012 0.000 1.209 204 P CA -0.293 62.795 63.100 -0.019 0.000 0.776 204 P CB 0.594 32.289 31.700 -0.009 0.000 0.876 205 K N 0.904 121.296 120.400 -0.014 0.000 2.270 205 K HA 0.341 4.662 4.320 0.002 0.000 0.276 205 K C 0.355 176.957 176.600 0.002 0.000 1.023 205 K CA -0.181 56.104 56.287 -0.004 0.000 0.955 205 K CB 0.550 33.047 32.500 -0.005 0.000 0.975 205 K HN 0.357 nan 8.250 nan 0.000 0.471 206 S N 2.580 118.285 115.700 0.008 0.000 2.561 206 S HA 0.474 4.946 4.470 0.002 0.000 0.303 206 S C -1.098 173.509 174.600 0.011 0.000 1.110 206 S CA -0.913 57.293 58.200 0.010 0.000 1.034 206 S CB 0.592 63.801 63.200 0.014 0.000 1.010 206 S HN 0.473 nan 8.310 nan 0.000 0.482 207 R N 3.003 123.508 120.500 0.009 0.000 2.740 207 R HA 0.458 4.800 4.340 0.002 0.000 0.273 207 R C -0.838 175.467 176.300 0.009 0.000 0.998 207 R CA -0.793 55.313 56.100 0.009 0.000 0.900 207 R CB 1.041 31.346 30.300 0.008 0.000 1.223 207 R HN 0.642 nan 8.270 nan 0.000 0.466 208 L N 3.342 124.571 121.223 0.009 0.000 2.473 208 L HA 0.212 4.554 4.340 0.002 0.000 0.268 208 L C -1.396 175.478 176.870 0.007 0.000 1.215 208 L CA -1.316 53.529 54.840 0.009 0.000 0.823 208 L CB 0.112 42.177 42.059 0.009 0.000 1.099 208 L HN 0.295 nan 8.230 nan 0.000 0.483 209 P HA 0.063 nan 4.420 nan 0.000 0.272 209 P C 0.723 178.027 177.300 0.006 0.000 1.223 209 P CA -0.355 62.749 63.100 0.006 0.000 0.784 209 P CB 0.947 32.650 31.700 0.005 0.000 0.923 210 L N 1.427 122.654 121.223 0.006 0.000 2.127 210 L HA -0.210 4.131 4.340 0.002 0.000 0.211 210 L C 2.588 179.462 176.870 0.007 0.000 1.089 210 L CA 2.113 56.957 54.840 0.006 0.000 0.757 210 L CB -0.934 41.129 42.059 0.006 0.000 0.899 210 L HN 0.482 nan 8.230 nan 0.000 0.434 211 S N -2.084 113.620 115.700 0.006 0.000 2.442 211 S HA -0.160 4.311 4.470 0.002 0.000 0.236 211 S C 1.805 176.409 174.600 0.006 0.000 1.007 211 S CA 1.621 59.825 58.200 0.006 0.000 0.965 211 S CB -0.457 62.746 63.200 0.005 0.000 0.773 211 S HN 0.372 nan 8.310 nan 0.000 0.504 212 T N 2.718 117.276 114.554 0.007 0.000 2.953 212 T HA 0.286 4.637 4.350 0.002 0.000 0.247 212 T C 1.770 176.475 174.700 0.008 0.000 1.029 212 T CA 0.956 63.061 62.100 0.007 0.000 1.144 212 T CB -0.297 68.575 68.868 0.007 0.000 0.870 212 T HN 0.674 nan 8.240 nan 0.000 0.446 213 I N -0.583 119.992 120.570 0.009 0.000 3.059 213 I HA 0.264 4.435 4.170 0.002 0.000 0.270 213 I C 0.075 176.198 176.117 0.010 0.000 1.238 213 I CA 0.204 61.510 61.300 0.010 0.000 1.478 213 I CB 0.015 38.021 38.000 0.010 0.000 1.097 213 I HN -0.112 nan 8.210 nan 0.000 0.455 214 V N 1.157 121.077 119.914 0.010 0.000 2.555 214 V HA 0.423 4.544 4.120 0.002 0.000 0.302 214 V C -0.294 175.806 176.094 0.009 0.000 1.038 214 V CA -0.295 62.011 62.300 0.010 0.000 0.887 214 V CB 1.772 33.600 31.823 0.009 0.000 0.991 214 V HN 0.210 nan 8.190 nan 0.000 0.434 215 T N 4.151 118.711 114.554 0.010 0.000 2.815 215 T HA 0.404 4.756 4.350 0.002 0.000 0.289 215 T C -0.547 174.159 174.700 0.010 0.000 1.000 215 T CA -0.504 61.602 62.100 0.009 0.000 0.958 215 T CB 0.899 69.773 68.868 0.010 0.000 0.944 215 T HN 0.706 nan 8.240 nan 0.000 0.442 216 E N 1.822 122.027 120.200 0.009 0.000 2.216 216 E HA 0.592 4.943 4.350 0.002 0.000 0.279 216 E C -0.644 175.961 176.600 0.008 0.000 0.997 216 E CA -0.635 55.770 56.400 0.009 0.000 0.817 216 E CB 1.153 30.858 29.700 0.008 0.000 1.096 216 E HN 0.531 nan 8.360 nan 0.000 0.393 217 C N 0.000 119.305 119.300 0.009 0.000 2.653 217 C HA 0.000 4.461 4.460 0.002 0.000 0.325 217 C CA 0.000 59.023 59.018 0.009 0.000 1.963 217 C CB 0.000 27.746 27.740 0.009 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568