REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kqd_1_C 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 4.261 124.822 120.570 -0.016 0.000 2.493 3 I HA -0.067 4.100 4.170 -0.006 0.000 0.254 3 I C 1.435 177.543 176.117 -0.015 0.000 1.160 3 I CA 1.003 62.292 61.300 -0.018 0.000 1.445 3 I CB -0.022 37.968 38.000 -0.016 0.000 1.086 3 I HN 0.626 nan 8.210 nan 0.000 0.433 4 I N -0.336 120.227 120.570 -0.012 0.000 2.315 4 I HA -0.188 3.979 4.170 -0.006 0.000 0.248 4 I C 2.473 178.584 176.117 -0.011 0.000 1.117 4 I CA 1.071 62.365 61.300 -0.010 0.000 1.404 4 I CB -1.594 36.402 38.000 -0.007 0.000 1.071 4 I HN 0.158 nan 8.210 nan 0.000 0.419 5 S N 0.771 116.464 115.700 -0.012 0.000 2.382 5 S HA -0.097 4.370 4.470 -0.006 0.000 0.228 5 S C 2.275 176.866 174.600 -0.015 0.000 1.027 5 S CA 0.967 59.159 58.200 -0.013 0.000 0.991 5 S CB -0.287 62.905 63.200 -0.013 0.000 0.823 5 S HN 0.245 nan 8.310 nan 0.000 0.469 6 V N 2.083 121.986 119.914 -0.018 0.000 2.261 6 V HA -0.196 3.920 4.120 -0.006 0.000 0.246 6 V C 2.693 178.775 176.094 -0.021 0.000 1.047 6 V CA 1.724 64.011 62.300 -0.022 0.000 1.015 6 V CB -1.257 30.548 31.823 -0.030 0.000 0.642 6 V HN 0.542 nan 8.190 nan 0.000 0.446 7 A N -0.384 122.424 122.820 -0.019 0.000 1.940 7 A HA -0.156 4.160 4.320 -0.006 0.000 0.219 7 A C 2.142 179.719 177.584 -0.011 0.000 1.176 7 A CA 1.794 53.822 52.037 -0.016 0.000 0.631 7 A CB -0.528 18.465 19.000 -0.012 0.000 0.814 7 A HN 0.539 nan 8.150 nan 0.000 0.446 8 L N -1.721 119.495 121.223 -0.011 0.000 2.492 8 L HA 0.022 4.359 4.340 -0.006 0.000 0.223 8 L C 2.281 179.143 176.870 -0.013 0.000 1.132 8 L CA 1.153 55.987 54.840 -0.011 0.000 0.850 8 L CB -0.071 41.981 42.059 -0.012 0.000 0.966 8 L HN 0.296 nan 8.230 nan 0.000 0.454 9 K N 1.236 121.629 120.400 -0.012 0.000 2.313 9 K HA 0.042 4.359 4.320 -0.006 0.000 0.197 9 K C 0.891 177.500 176.600 0.014 0.000 1.061 9 K CA -0.057 56.223 56.287 -0.013 0.000 0.980 9 K CB 0.270 32.761 32.500 -0.015 0.000 0.888 9 K HN 0.169 nan 8.250 nan 0.000 0.502 10 R N 1.442 121.950 120.500 0.013 0.000 2.734 10 R HA 0.103 4.439 4.340 -0.006 0.000 0.266 10 R C -0.121 176.222 176.300 0.071 0.000 1.044 10 R CA 0.076 56.189 56.100 0.022 0.000 1.128 10 R CB -0.025 30.256 30.300 -0.032 0.000 1.010 10 R HN 0.318 nan 8.270 nan 0.000 0.461 11 H N -1.260 117.750 119.070 -0.101 0.000 3.014 11 H HA 0.262 4.815 4.556 -0.006 0.000 0.337 11 H C -1.512 173.750 175.328 -0.110 0.000 1.320 11 H CA -1.073 54.910 56.048 -0.108 0.000 1.128 11 H CB 1.183 30.859 29.762 -0.144 0.000 1.862 11 H HN 0.581 nan 8.280 nan 0.000 0.536 12 S N 1.591 117.155 115.700 -0.226 0.000 2.430 12 S HA 0.155 4.622 4.470 -0.006 0.000 0.282 12 S C -0.080 174.281 174.600 -0.398 0.000 1.186 12 S CA -0.194 57.856 58.200 -0.250 0.000 1.060 12 S CB -0.078 63.078 63.200 -0.074 0.000 0.966 12 S HN 0.519 nan 8.310 nan 0.000 0.501 13 T N 4.925 119.151 114.554 -0.546 0.000 2.870 13 T HA 0.121 4.468 4.350 -0.006 0.000 0.300 13 T C 1.149 175.639 174.700 -0.350 0.000 0.989 13 T CA -0.367 61.391 62.100 -0.570 0.000 1.139 13 T CB 0.470 68.803 68.868 -0.891 0.000 0.920 13 T HN 0.388 nan 8.240 nan 0.000 0.537 14 K N 1.127 121.329 120.400 -0.330 0.000 2.353 14 K HA 0.423 4.740 4.320 -0.006 0.000 0.195 14 K C 0.336 176.910 176.600 -0.043 0.000 1.031 14 K CA 0.017 56.181 56.287 -0.205 0.000 1.079 14 K CB 0.833 32.972 32.500 -0.601 0.000 0.857 14 K HN 0.646 nan 8.250 nan 0.000 0.535 15 A N 0.851 123.576 122.820 -0.159 0.000 2.491 15 A HA 0.643 4.960 4.320 -0.006 0.000 0.293 15 A C -1.424 176.069 177.584 -0.152 0.000 1.047 15 A CA -0.719 51.318 52.037 0.000 0.000 0.735 15 A CB 0.623 19.674 19.000 0.085 0.000 1.281 15 A HN 0.014 nan 8.150 nan 0.000 0.398 16 F N 0.891 120.887 119.950 0.078 0.000 2.507 16 F HA 0.472 4.996 4.527 -0.006 0.000 0.327 16 F C 0.471 176.303 175.800 0.054 0.000 1.068 16 F CA -0.468 57.573 58.000 0.068 0.000 0.965 16 F CB 1.515 40.545 39.000 0.050 0.000 1.192 16 F HN 0.555 nan 8.300 nan 0.000 0.476 17 D N 1.492 122.034 120.400 0.236 0.000 2.365 17 D HA 0.275 4.911 4.640 -0.006 0.000 0.237 17 D C 0.723 177.113 176.300 0.150 0.000 1.190 17 D CA 0.096 54.178 54.000 0.136 0.000 0.867 17 D CB 1.507 42.352 40.800 0.074 0.000 1.050 17 D HN 0.651 nan 8.370 nan 0.000 0.491 18 A N 2.926 125.814 122.820 0.115 0.000 2.172 18 A HA -0.119 4.197 4.320 -0.006 0.000 0.216 18 A C 1.850 179.472 177.584 0.063 0.000 1.154 18 A CA 1.328 53.415 52.037 0.083 0.000 0.701 18 A CB -0.166 18.872 19.000 0.063 0.000 0.789 18 A HN 0.532 nan 8.150 nan 0.000 0.465 19 S N -1.234 114.502 115.700 0.060 0.000 2.556 19 S HA 0.198 4.665 4.470 -0.006 0.000 0.216 19 S C 0.465 175.095 174.600 0.050 0.000 0.970 19 S CA -0.231 57.994 58.200 0.043 0.000 0.912 19 S CB -0.031 63.184 63.200 0.026 0.000 0.790 19 S HN 0.434 nan 8.310 nan 0.000 0.504 20 K N 2.162 122.613 120.400 0.086 0.000 2.404 20 K HA 0.378 4.695 4.320 -0.006 0.000 0.257 20 K C -0.692 176.023 176.600 0.193 0.000 1.026 20 K CA -0.576 55.783 56.287 0.121 0.000 0.951 20 K CB 0.908 33.482 32.500 0.123 0.000 1.203 20 K HN 0.029 nan 8.250 nan 0.000 0.446 21 K N 2.393 122.879 120.400 0.143 0.000 2.087 21 K HA 0.375 4.692 4.320 -0.006 0.000 0.255 21 K C 0.473 177.168 176.600 0.158 0.000 0.988 21 K CA -0.627 55.749 56.287 0.148 0.000 0.915 21 K CB 1.138 33.703 32.500 0.109 0.000 1.043 21 K HN 0.412 nan 8.250 nan 0.000 0.457 22 L N 1.412 122.711 121.223 0.127 0.000 2.452 22 L HA 0.091 4.428 4.340 -0.006 0.000 0.267 22 L C 1.314 178.203 176.870 0.032 0.000 1.188 22 L CA -0.204 54.646 54.840 0.017 0.000 0.821 22 L CB 0.265 42.193 42.059 -0.220 0.000 1.102 22 L HN 0.758 nan 8.230 nan 0.000 0.470 23 T N -1.259 113.301 114.554 0.010 0.000 2.788 23 T HA 0.287 4.634 4.350 -0.006 0.000 0.287 23 T C 1.128 175.819 174.700 -0.014 0.000 1.007 23 T CA -0.169 61.936 62.100 0.010 0.000 1.005 23 T CB 1.332 70.203 68.868 0.004 0.000 1.012 23 T HN 0.651 nan 8.240 nan 0.000 0.530 24 A N -0.029 122.791 122.820 -0.001 0.000 1.902 24 A HA -0.077 4.239 4.320 -0.006 0.000 0.217 24 A C 2.302 179.869 177.584 -0.028 0.000 1.181 24 A CA 1.881 53.915 52.037 -0.004 0.000 0.623 24 A CB -1.150 17.853 19.000 0.004 0.000 0.818 24 A HN 1.039 nan 8.150 nan 0.000 0.443 25 E N -0.196 119.987 120.200 -0.030 0.000 2.106 25 E HA -0.207 4.139 4.350 -0.006 0.000 0.192 25 E C 1.865 178.428 176.600 -0.061 0.000 0.984 25 E CA 1.284 57.661 56.400 -0.039 0.000 0.806 25 E CB -0.106 29.575 29.700 -0.031 0.000 0.750 25 E HN 0.758 nan 8.360 nan 0.000 0.458 26 E N 0.023 120.177 120.200 -0.075 0.000 2.106 26 E HA -0.149 4.198 4.350 -0.006 0.000 0.192 26 E C 2.023 178.523 176.600 -0.165 0.000 0.984 26 E CA 0.748 57.081 56.400 -0.112 0.000 0.806 26 E CB -0.080 29.552 29.700 -0.112 0.000 0.750 26 E HN 0.325 nan 8.360 nan 0.000 0.458 27 A N 1.623 124.326 122.820 -0.195 0.000 1.933 27 A HA -0.210 4.107 4.320 -0.006 0.000 0.218 27 A C 1.962 179.468 177.584 -0.130 0.000 1.175 27 A CA 1.262 53.147 52.037 -0.254 0.000 0.628 27 A CB -0.226 18.673 19.000 -0.168 0.000 0.814 27 A HN 0.064 nan 8.150 nan 0.000 0.444 28 E N 0.224 120.374 120.200 -0.083 0.000 2.107 28 E HA -0.120 4.226 4.350 -0.006 0.000 0.191 28 E C 1.901 178.465 176.600 -0.060 0.000 0.982 28 E CA 1.099 57.465 56.400 -0.056 0.000 0.809 28 E CB -0.312 29.365 29.700 -0.038 0.000 0.756 28 E HN 0.658 nan 8.360 nan 0.000 0.459 29 K N 0.827 121.184 120.400 -0.073 0.000 2.097 29 K HA -0.064 4.253 4.320 -0.006 0.000 0.205 29 K C 2.383 178.945 176.600 -0.064 0.000 1.050 29 K CA 1.245 57.489 56.287 -0.070 0.000 0.938 29 K CB -0.314 32.138 32.500 -0.081 0.000 0.718 29 K HN 0.241 nan 8.250 nan 0.000 0.442 30 I N -1.306 119.221 120.570 -0.072 0.000 2.394 30 I HA -0.198 3.968 4.170 -0.006 0.000 0.251 30 I C 1.693 177.813 176.117 0.005 0.000 1.136 30 I CA 1.311 62.618 61.300 0.013 0.000 1.425 30 I CB -0.195 37.831 38.000 0.043 0.000 1.079 30 I HN -0.052 nan 8.210 nan 0.000 0.425 31 K N 1.035 121.384 120.400 -0.086 0.000 2.103 31 K HA -0.053 4.263 4.320 -0.006 0.000 0.204 31 K C 2.114 178.650 176.600 -0.108 0.000 1.052 31 K CA 1.837 58.029 56.287 -0.159 0.000 0.945 31 K CB -0.244 32.185 32.500 -0.117 0.000 0.722 31 K HN 0.364 nan 8.250 nan 0.000 0.443 32 T N 2.106 116.646 114.554 -0.023 0.000 2.746 32 T HA -0.098 4.248 4.350 -0.006 0.000 0.267 32 T C 1.839 176.596 174.700 0.095 0.000 1.039 32 T CA 0.965 63.110 62.100 0.075 0.000 1.142 32 T CB -0.137 68.740 68.868 0.016 0.000 0.866 32 T HN 0.113 nan 8.240 nan 0.000 0.444 33 L N 0.327 121.565 121.223 0.025 0.000 2.046 33 L HA -0.068 4.269 4.340 -0.006 0.000 0.208 33 L C 2.440 179.281 176.870 -0.047 0.000 1.077 33 L CA 1.146 56.016 54.840 0.049 0.000 0.747 33 L CB -0.527 41.597 42.059 0.108 0.000 0.896 33 L HN 0.277 nan 8.230 nan 0.000 0.432 34 L N -0.823 120.229 121.223 -0.285 0.000 2.056 34 L HA -0.247 4.089 4.340 -0.006 0.000 0.207 34 L C 2.690 179.190 176.870 -0.616 0.000 1.078 34 L CA 1.357 55.697 54.840 -0.833 0.000 0.749 34 L CB -0.539 40.563 42.059 -1.595 0.000 0.901 34 L HN 0.374 nan 8.230 nan 0.000 0.433 35 Q N -0.328 119.298 119.800 -0.290 0.000 2.079 35 Q HA -0.210 4.127 4.340 -0.006 0.000 0.200 35 Q C 1.693 177.624 176.000 -0.115 0.000 0.974 35 Q CA 1.673 57.414 55.803 -0.104 0.000 0.840 35 Q CB -0.042 28.650 28.738 -0.078 0.000 0.898 35 Q HN 0.495 nan 8.270 nan 0.000 0.430 36 Y N 0.560 120.873 120.300 0.023 0.000 2.471 36 Y HA 0.174 4.721 4.550 -0.005 0.000 0.286 36 Y C 0.807 176.765 175.900 0.097 0.000 1.188 36 Y CA -0.010 58.132 58.100 0.071 0.000 1.286 36 Y CB 0.428 38.906 38.460 0.029 0.000 1.072 36 Y HN -0.001 nan 8.280 nan 0.000 0.517 37 S N 2.458 118.250 115.700 0.153 0.000 2.568 37 S HA 0.121 4.587 4.470 -0.006 0.000 0.282 37 S C -2.023 172.766 174.600 0.315 0.000 1.338 37 S CA -1.342 56.956 58.200 0.162 0.000 1.045 37 S CB 0.415 63.612 63.200 -0.006 0.000 0.873 37 S HN 0.099 nan 8.310 nan 0.000 0.516 38 P HA 0.401 nan 4.420 nan 0.000 0.277 38 P C -1.173 176.298 177.300 0.284 0.000 1.271 38 P CA -0.490 62.745 63.100 0.225 0.000 0.795 38 P CB 0.980 32.766 31.700 0.142 0.000 1.101 39 S N -2.280 113.502 115.700 0.137 0.000 2.578 39 S HA 0.268 4.734 4.470 -0.006 0.000 0.272 39 S C -0.623 173.944 174.600 -0.056 0.000 1.145 39 S CA -0.863 57.352 58.200 0.024 0.000 0.835 39 S CB 0.543 63.638 63.200 -0.174 0.000 1.104 39 S HN 0.426 nan 8.310 nan 0.000 0.458 40 S N 1.961 117.594 115.700 -0.112 0.000 2.544 40 S HA 0.353 4.819 4.470 -0.006 0.000 0.290 40 S C 1.356 175.933 174.600 -0.038 0.000 1.276 40 S CA 1.181 59.351 58.200 -0.050 0.000 1.075 40 S CB -0.956 62.295 63.200 0.085 0.000 0.849 40 S HN 2.454 nan 8.310 nan 0.000 0.494 41 T N 2.063 116.601 114.554 -0.027 0.000 4.881 41 T HA -0.328 4.018 4.350 -0.006 0.000 0.318 41 T C 0.336 175.045 174.700 0.015 0.000 1.054 41 T CA 1.586 63.699 62.100 0.022 0.000 2.138 41 T CB -2.686 66.256 68.868 0.123 0.000 2.039 41 T HN 1.301 nan 8.240 nan 0.000 0.926 42 N N -0.275 118.407 118.700 -0.030 0.000 2.735 42 N HA -0.239 4.498 4.740 -0.006 0.000 0.248 42 N C 1.042 176.486 175.510 -0.110 0.000 1.083 42 N CA 1.896 54.914 53.050 -0.054 0.000 0.703 42 N CB -1.487 36.991 38.487 -0.015 0.000 1.005 42 N HN 1.238 nan 8.380 nan 0.000 0.550 43 S N -0.861 114.745 115.700 -0.157 0.000 2.447 43 S HA -0.165 4.302 4.470 -0.006 0.000 0.233 43 S C 0.713 175.184 174.600 -0.215 0.000 1.006 43 S CA 1.070 59.184 58.200 -0.143 0.000 0.957 43 S CB -0.265 62.791 63.200 -0.241 0.000 0.773 43 S HN 0.535 nan 8.310 nan 0.000 0.507 44 Q N 1.567 120.998 119.800 -0.613 0.000 2.402 44 Q HA -0.120 4.217 4.340 -0.006 0.000 0.356 44 Q C -2.180 173.267 176.000 -0.921 0.000 1.344 44 Q CA 0.481 55.504 55.803 -1.301 0.000 1.062 44 Q CB -1.488 26.921 28.738 -0.548 0.000 1.268 44 Q HN 0.597 nan 8.270 nan 0.000 0.383 45 P HA 0.005 nan 4.420 nan 0.000 0.228 45 P C -0.972 176.159 177.300 -0.281 0.000 1.748 45 P CA 0.326 63.123 63.100 -0.506 0.000 0.909 45 P CB -0.697 30.739 31.700 -0.439 0.000 1.882 46 W N -0.432 120.808 121.300 -0.100 0.000 3.038 46 W HA 0.717 5.374 4.660 -0.005 0.000 0.347 46 W C -1.620 174.577 176.519 -0.536 0.000 1.219 46 W CA -1.382 55.784 57.345 -0.299 0.000 1.142 46 W CB 0.232 29.422 29.460 -0.450 0.000 1.484 46 W HN 0.006 nan 8.180 nan 0.000 0.586 47 H N -0.326 118.265 119.070 -0.798 0.000 3.046 47 H HA 0.659 5.212 4.556 -0.006 0.000 0.363 47 H C -2.019 172.579 175.328 -1.216 0.000 1.203 47 H CA -1.309 54.101 56.048 -1.063 0.000 1.169 47 H CB 1.535 30.358 29.762 -1.566 0.000 1.851 47 H HN 0.319 nan 8.280 nan 0.000 0.546 48 F N 3.810 123.199 119.950 -0.935 0.000 2.540 48 F HA 0.473 4.997 4.527 -0.005 0.000 0.317 48 F C -0.455 174.935 175.800 -0.683 0.000 1.104 48 F CA -0.777 56.758 58.000 -0.774 0.000 0.913 48 F CB 1.476 39.973 39.000 -0.838 0.000 1.170 48 F HN 0.276 nan 8.300 nan 0.000 0.450 49 I N 3.572 123.916 120.570 -0.377 0.000 2.339 49 I HA 0.405 4.572 4.170 -0.006 0.000 0.290 49 I C -0.882 175.031 176.117 -0.340 0.000 0.994 49 I CA -0.856 60.222 61.300 -0.369 0.000 1.191 49 I CB 1.543 39.210 38.000 -0.556 0.000 1.343 49 I HN 0.262 nan 8.210 nan 0.000 0.458 50 V N 6.578 126.339 119.914 -0.256 0.000 2.284 50 V HA 0.445 4.562 4.120 -0.006 0.000 0.274 50 V C 0.421 176.417 176.094 -0.162 0.000 1.023 50 V CA -0.552 61.626 62.300 -0.203 0.000 0.808 50 V CB 1.187 32.921 31.823 -0.148 0.000 1.035 50 V HN 0.808 nan 8.190 nan 0.000 0.445 51 A N 3.578 126.289 122.820 -0.182 0.000 2.276 51 A HA 0.643 4.960 4.320 -0.006 0.000 0.300 51 A C 0.929 178.372 177.584 -0.234 0.000 1.235 51 A CA 0.237 52.180 52.037 -0.157 0.000 0.867 51 A CB 0.775 19.707 19.000 -0.114 0.000 1.137 51 A HN 1.003 nan 8.150 nan 0.000 0.527 52 S N 0.872 116.396 115.700 -0.293 0.000 2.649 52 S HA 0.114 4.580 4.470 -0.006 0.000 0.246 52 S C 0.821 175.252 174.600 -0.281 0.000 1.057 52 S CA 0.579 58.477 58.200 -0.504 0.000 1.051 52 S CB -0.539 62.123 63.200 -0.895 0.000 1.018 52 S HN 1.074 nan 8.310 nan 0.000 0.569 53 T N -0.096 114.360 114.554 -0.163 0.000 2.874 53 T HA 0.438 4.785 4.350 -0.006 0.000 0.281 53 T C 0.856 175.514 174.700 -0.071 0.000 0.994 53 T CA -0.326 61.716 62.100 -0.096 0.000 1.015 53 T CB 1.511 70.344 68.868 -0.058 0.000 1.028 53 T HN 0.232 nan 8.240 nan 0.000 0.523 54 E N 0.661 120.832 120.200 -0.048 0.000 2.058 54 E HA -0.229 4.118 4.350 -0.006 0.000 0.194 54 E C 1.966 178.553 176.600 -0.023 0.000 0.997 54 E CA 1.594 57.974 56.400 -0.033 0.000 0.801 54 E CB -0.042 29.645 29.700 -0.021 0.000 0.746 54 E HN 0.835 nan 8.360 nan 0.000 0.450 55 E N -0.134 120.055 120.200 -0.019 0.000 2.150 55 E HA -0.124 4.223 4.350 -0.006 0.000 0.193 55 E C 2.120 178.722 176.600 0.002 0.000 0.985 55 E CA 1.200 57.593 56.400 -0.012 0.000 0.814 55 E CB -0.609 29.083 29.700 -0.014 0.000 0.752 55 E HN 0.343 nan 8.360 nan 0.000 0.466 56 G N 1.766 110.571 108.800 0.008 0.000 2.402 56 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.216 56 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.216 56 G C 1.691 176.631 174.900 0.067 0.000 1.162 56 G CA 0.718 45.852 45.100 0.056 0.000 0.777 56 G HN 0.219 nan 8.290 nan 0.000 0.539 57 K N 0.499 120.897 120.400 -0.002 0.000 2.148 57 K HA 0.140 4.457 4.320 -0.006 0.000 0.204 57 K C 2.869 179.474 176.600 0.009 0.000 1.050 57 K CA 0.736 57.013 56.287 -0.018 0.000 0.942 57 K CB -0.103 32.359 32.500 -0.063 0.000 0.724 57 K HN 0.264 nan 8.250 nan 0.000 0.446 58 A N 1.620 124.446 122.820 0.010 0.000 1.930 58 A HA -0.160 4.156 4.320 -0.006 0.000 0.217 58 A C 2.016 179.614 177.584 0.023 0.000 1.175 58 A CA 1.177 53.220 52.037 0.011 0.000 0.627 58 A CB -0.296 18.704 19.000 -0.000 0.000 0.815 58 A HN 0.193 nan 8.150 nan 0.000 0.443 59 R N -0.726 119.796 120.500 0.037 0.000 2.081 59 R HA -0.072 4.264 4.340 -0.006 0.000 0.235 59 R C 2.016 178.402 176.300 0.143 0.000 1.131 59 R CA 1.469 57.578 56.100 0.015 0.000 0.960 59 R CB -0.546 29.704 30.300 -0.082 0.000 0.856 59 R HN 0.383 nan 8.270 nan 0.000 0.436 60 V N 1.060 121.120 119.914 0.243 0.000 2.358 60 V HA -0.201 3.916 4.120 -0.006 0.000 0.246 60 V C 2.352 178.498 176.094 0.087 0.000 1.047 60 V CA 1.859 64.281 62.300 0.203 0.000 1.035 60 V CB -0.648 31.194 31.823 0.033 0.000 0.658 60 V HN 0.402 nan 8.190 nan 0.000 0.452 61 A N -0.552 122.297 122.820 0.049 0.000 2.125 61 A HA -0.214 4.103 4.320 -0.006 0.000 0.219 61 A C 2.220 179.836 177.584 0.054 0.000 1.156 61 A CA 1.518 53.575 52.037 0.033 0.000 0.671 61 A CB -0.469 18.543 19.000 0.019 0.000 0.794 61 A HN 0.553 nan 8.150 nan 0.000 0.459 62 K N 0.400 120.838 120.400 0.062 0.000 2.209 62 K HA -0.122 4.194 4.320 -0.006 0.000 0.204 62 K C 2.109 178.765 176.600 0.094 0.000 1.048 62 K CA 1.454 57.778 56.287 0.060 0.000 0.940 62 K CB -0.151 32.372 32.500 0.038 0.000 0.729 62 K HN 0.694 nan 8.250 nan 0.000 0.451 63 S N -0.069 115.710 115.700 0.132 0.000 2.522 63 S HA 0.032 4.498 4.470 -0.006 0.000 0.227 63 S C 1.770 176.495 174.600 0.208 0.000 0.986 63 S CA 0.605 58.926 58.200 0.201 0.000 0.929 63 S CB 0.258 63.641 63.200 0.305 0.000 0.769 63 S HN 0.246 nan 8.310 nan 0.000 0.529 64 A N 0.665 123.566 122.820 0.135 0.000 2.348 64 A HA 0.774 5.091 4.320 -0.006 0.000 0.224 64 A C 1.178 178.815 177.584 0.089 0.000 1.227 64 A CA 0.178 52.281 52.037 0.110 0.000 0.885 64 A CB -0.545 18.476 19.000 0.034 0.000 0.933 64 A HN 0.728 nan 8.150 nan 0.000 0.506 65 A N -1.019 121.851 122.820 0.082 0.000 2.409 65 A HA 0.510 4.826 4.320 -0.006 0.000 0.246 65 A C 1.604 179.215 177.584 0.044 0.000 1.099 65 A CA 0.585 52.655 52.037 0.055 0.000 0.789 65 A CB -0.737 18.291 19.000 0.047 0.000 1.053 65 A HN 2.058 nan 8.150 nan 0.000 0.503 66 G N -0.277 108.536 108.800 0.022 0.000 2.565 66 G HA2 -0.332 3.624 3.960 -0.006 0.000 0.295 66 G HA3 -0.332 3.624 3.960 -0.006 0.000 0.295 66 G C 1.394 176.272 174.900 -0.038 0.000 1.165 66 G CA 1.956 47.053 45.100 -0.004 0.000 0.977 66 G HN 2.271 nan 8.290 nan 0.000 0.546 67 T N -2.607 111.872 114.554 -0.125 0.000 2.737 67 T HA -0.151 4.196 4.350 -0.006 0.000 0.269 67 T C 1.862 176.384 174.700 -0.296 0.000 1.040 67 T CA 2.516 64.462 62.100 -0.258 0.000 1.142 67 T CB -0.245 68.325 68.868 -0.496 0.000 0.861 67 T HN 0.692 nan 8.240 nan 0.000 0.456 68 Y N 0.644 120.909 120.300 -0.057 0.000 2.683 68 Y HA 0.561 5.107 4.550 -0.006 0.000 0.297 68 Y C 1.954 177.606 175.900 -0.413 0.000 1.147 68 Y CA -1.399 56.492 58.100 -0.348 0.000 1.274 68 Y CB -0.416 37.867 38.460 -0.295 0.000 1.143 68 Y HN 0.091 nan 8.280 nan 0.000 0.527 69 V N 0.873 120.764 119.914 -0.039 0.000 2.688 69 V HA -0.321 3.796 4.120 -0.006 0.000 0.256 69 V C 2.084 178.204 176.094 0.044 0.000 1.084 69 V CA 2.106 64.417 62.300 0.017 0.000 1.103 69 V CB -0.661 31.204 31.823 0.070 0.000 0.688 69 V HN 0.563 nan 8.190 nan 0.000 0.480 70 F N 0.235 120.277 119.950 0.153 0.000 2.494 70 F HA 0.039 4.563 4.527 -0.006 0.000 0.298 70 F C 1.692 177.597 175.800 0.175 0.000 1.106 70 F CA 1.228 59.320 58.000 0.154 0.000 1.452 70 F CB -0.873 38.218 39.000 0.153 0.000 1.085 70 F HN 0.212 nan 8.300 nan 0.000 0.569 71 N N 0.519 119.084 118.700 -0.225 0.000 2.220 71 N HA -0.039 4.698 4.740 -0.006 0.000 0.195 71 N C 1.667 177.183 175.510 0.010 0.000 1.123 71 N CA 0.423 53.435 53.050 -0.064 0.000 0.874 71 N CB -0.098 38.267 38.487 -0.204 0.000 0.995 71 N HN 0.565 nan 8.380 nan 0.000 0.498 72 E N 1.788 121.996 120.200 0.014 0.000 2.049 72 E HA -0.146 4.201 4.350 -0.006 0.000 0.198 72 E C 1.454 178.089 176.600 0.057 0.000 1.007 72 E CA 1.165 57.587 56.400 0.036 0.000 0.809 72 E CB 0.166 29.892 29.700 0.043 0.000 0.749 72 E HN 0.224 nan 8.360 nan 0.000 0.450 73 R N 0.138 120.695 120.500 0.094 0.000 2.189 73 R HA -0.087 4.250 4.340 -0.006 0.000 0.223 73 R C 2.361 178.743 176.300 0.137 0.000 1.092 73 R CA 1.147 57.313 56.100 0.110 0.000 0.989 73 R CB -0.050 30.331 30.300 0.136 0.000 0.876 73 R HN 0.127 nan 8.270 nan 0.000 0.457 74 K N 0.270 120.768 120.400 0.164 0.000 2.097 74 K HA -0.073 4.244 4.320 -0.006 0.000 0.206 74 K C 2.037 178.621 176.600 -0.027 0.000 1.049 74 K CA 1.417 57.837 56.287 0.220 0.000 0.933 74 K CB -0.003 32.650 32.500 0.256 0.000 0.717 74 K HN 0.142 nan 8.250 nan 0.000 0.442 75 M N 0.320 119.901 119.600 -0.033 0.000 2.236 75 M HA -0.073 4.403 4.480 -0.006 0.000 0.266 75 M C 2.012 178.258 176.300 -0.090 0.000 1.070 75 M CA 1.311 56.553 55.300 -0.097 0.000 1.137 75 M CB -0.122 32.439 32.600 -0.065 0.000 1.378 75 M HN 0.090 nan 8.290 nan 0.000 0.426 76 L N -0.166 121.037 121.223 -0.033 0.000 2.068 76 L HA -0.163 4.174 4.340 -0.006 0.000 0.204 76 L C 1.677 178.532 176.870 -0.026 0.000 1.076 76 L CA 0.859 55.686 54.840 -0.021 0.000 0.753 76 L CB -0.554 41.513 42.059 0.013 0.000 0.910 76 L HN 0.243 nan 8.230 nan 0.000 0.439 77 D N 0.369 120.771 120.400 0.003 0.000 2.323 77 D HA 0.077 4.713 4.640 -0.006 0.000 0.209 77 D C 1.000 177.291 176.300 -0.015 0.000 0.973 77 D CA 0.401 54.424 54.000 0.038 0.000 0.874 77 D CB -0.007 40.874 40.800 0.135 0.000 0.930 77 D HN 0.200 nan 8.370 nan 0.000 0.521 78 A N 0.511 123.186 122.820 -0.242 0.000 2.406 78 A HA 0.195 4.512 4.320 -0.006 0.000 0.243 78 A C 1.687 179.150 177.584 -0.201 0.000 1.082 78 A CA 0.205 51.948 52.037 -0.489 0.000 0.786 78 A CB 0.694 19.049 19.000 -1.074 0.000 1.029 78 A HN 0.062 nan 8.150 nan 0.000 0.495 79 S N 0.150 115.793 115.700 -0.095 0.000 2.338 79 S HA -0.066 4.401 4.470 -0.006 0.000 0.218 79 S C 0.568 175.167 174.600 -0.001 0.000 1.032 79 S CA 1.412 59.634 58.200 0.036 0.000 0.999 79 S CB -0.412 62.891 63.200 0.171 0.000 0.905 79 S HN 0.795 nan 8.310 nan 0.000 0.439 80 H N -0.812 118.171 119.070 -0.145 0.000 2.538 80 H HA 0.635 5.188 4.556 -0.006 0.000 0.353 80 H C -1.219 174.006 175.328 -0.170 0.000 1.109 80 H CA -0.527 55.441 56.048 -0.133 0.000 1.192 80 H CB 1.836 31.539 29.762 -0.098 0.000 1.555 80 H HN 0.049 nan 8.280 nan 0.000 0.518 81 V N 4.149 124.004 119.914 -0.097 0.000 2.407 81 V HA 0.292 4.409 4.120 -0.006 0.000 0.291 81 V C -0.459 175.532 176.094 -0.171 0.000 1.018 81 V CA -0.791 61.421 62.300 -0.146 0.000 0.842 81 V CB 1.650 33.367 31.823 -0.177 0.000 0.996 81 V HN 0.506 nan 8.190 nan 0.000 0.426 82 V N 5.705 125.515 119.914 -0.173 0.000 2.394 82 V HA 0.421 4.537 4.120 -0.006 0.000 0.282 82 V C -0.021 175.903 176.094 -0.284 0.000 1.031 82 V CA -0.600 61.511 62.300 -0.316 0.000 0.881 82 V CB 1.785 33.287 31.823 -0.535 0.000 0.982 82 V HN 0.596 nan 8.190 nan 0.000 0.451 83 V N 5.699 125.400 119.914 -0.355 0.000 2.333 83 V HA 0.404 4.521 4.120 -0.006 0.000 0.274 83 V C -0.363 175.576 176.094 -0.259 0.000 1.028 83 V CA -0.397 61.728 62.300 -0.292 0.000 0.851 83 V CB 0.852 32.448 31.823 -0.378 0.000 1.000 83 V HN 0.632 nan 8.190 nan 0.000 0.456 84 F N 3.800 123.615 119.950 -0.225 0.000 2.445 84 F HA 0.451 4.974 4.527 -0.006 0.000 0.359 84 F C 0.656 176.354 175.800 -0.170 0.000 1.101 84 F CA -0.153 57.754 58.000 -0.155 0.000 1.177 84 F CB 0.671 39.568 39.000 -0.172 0.000 1.110 84 F HN 0.397 nan 8.300 nan 0.000 0.522 85 C N 2.521 121.749 119.300 -0.121 0.000 2.561 85 C HA 0.914 5.370 4.460 -0.006 0.000 0.319 85 C C 0.195 175.206 174.990 0.035 0.000 1.198 85 C CA -1.042 57.955 59.018 -0.036 0.000 1.665 85 C CB 0.914 28.595 27.740 -0.098 0.000 2.258 85 C HN 0.942 nan 8.230 nan 0.000 0.493 86 A N 1.927 124.835 122.820 0.147 0.000 2.337 86 A HA 0.710 5.026 4.320 -0.006 0.000 0.331 86 A C -0.431 177.261 177.584 0.180 0.000 1.137 86 A CA -0.581 51.547 52.037 0.152 0.000 0.807 86 A CB 0.567 19.630 19.000 0.105 0.000 1.250 86 A HN 0.890 nan 8.150 nan 0.000 0.468 87 K N 0.152 120.549 120.400 -0.005 0.000 2.319 87 K HA 0.217 4.534 4.320 -0.006 0.000 0.265 87 K C 1.086 177.546 176.600 -0.234 0.000 1.000 87 K CA 0.682 56.741 56.287 -0.381 0.000 0.943 87 K CB 0.479 32.627 32.500 -0.588 0.000 0.950 87 K HN 0.817 nan 8.250 nan 0.000 0.485 88 T N -1.796 112.590 114.554 -0.279 0.000 3.067 88 T HA 0.249 4.596 4.350 -0.006 0.000 0.257 88 T C 0.391 175.022 174.700 -0.116 0.000 1.105 88 T CA -0.100 61.914 62.100 -0.142 0.000 1.104 88 T CB 0.283 69.078 68.868 -0.121 0.000 0.925 88 T HN 0.545 nan 8.240 nan 0.000 0.498 89 A N 0.808 123.530 122.820 -0.163 0.000 2.589 89 A HA 0.723 5.039 4.320 -0.006 0.000 0.296 89 A C -1.166 176.350 177.584 -0.114 0.000 1.062 89 A CA -0.999 50.981 52.037 -0.095 0.000 0.686 89 A CB 1.321 20.274 19.000 -0.077 0.000 1.282 89 A HN 0.220 nan 8.150 nan 0.000 0.404 90 M N 3.470 123.057 119.600 -0.022 0.000 2.094 90 M HA 0.322 4.799 4.480 -0.006 0.000 0.348 90 M C -0.582 175.744 176.300 0.043 0.000 1.267 90 M CA -1.024 54.285 55.300 0.016 0.000 1.125 90 M CB -0.159 32.533 32.600 0.154 0.000 1.527 90 M HN 0.686 nan 8.290 nan 0.000 0.447 91 D N 2.344 122.764 120.400 0.034 0.000 2.253 91 D HA 0.172 4.809 4.640 -0.006 0.000 0.249 91 D C -0.227 176.151 176.300 0.129 0.000 1.049 91 D CA -0.412 53.627 54.000 0.064 0.000 0.929 91 D CB 0.881 41.705 40.800 0.039 0.000 1.176 91 D HN 0.442 nan 8.370 nan 0.000 0.437 92 D N 1.134 121.597 120.400 0.106 0.000 2.149 92 D HA -0.143 4.494 4.640 -0.006 0.000 0.198 92 D C 2.024 178.410 176.300 0.143 0.000 0.990 92 D CA 1.896 55.968 54.000 0.120 0.000 0.839 92 D CB -0.420 40.438 40.800 0.096 0.000 0.948 92 D HN 0.615 nan 8.370 nan 0.000 0.460 93 A N 0.654 123.554 122.820 0.134 0.000 1.908 93 A HA -0.207 4.110 4.320 -0.006 0.000 0.218 93 A C 2.176 179.860 177.584 0.168 0.000 1.181 93 A CA 1.348 53.463 52.037 0.131 0.000 0.627 93 A CB -1.206 17.867 19.000 0.121 0.000 0.818 93 A HN 0.468 nan 8.150 nan 0.000 0.445 94 W N 0.569 121.879 121.300 0.016 0.000 2.358 94 W HA -0.145 4.512 4.660 -0.005 0.000 0.303 94 W C 1.707 178.240 176.519 0.023 0.000 1.208 94 W CA 1.625 58.975 57.345 0.008 0.000 1.274 94 W CB -0.249 29.198 29.460 -0.021 0.000 1.138 94 W HN 0.328 nan 8.180 nan 0.000 0.515 95 L N 0.514 121.856 121.223 0.199 0.000 2.083 95 L HA -0.236 4.100 4.340 -0.006 0.000 0.209 95 L C 2.576 179.495 176.870 0.083 0.000 1.083 95 L CA 1.215 56.128 54.840 0.121 0.000 0.752 95 L CB -0.884 41.261 42.059 0.143 0.000 0.899 95 L HN -0.146 nan 8.230 nan 0.000 0.433 96 E N 0.027 120.286 120.200 0.099 0.000 2.072 96 E HA -0.149 4.198 4.350 -0.006 0.000 0.191 96 E C 2.312 178.908 176.600 -0.007 0.000 0.985 96 E CA 0.741 57.194 56.400 0.089 0.000 0.801 96 E CB -0.243 29.498 29.700 0.068 0.000 0.750 96 E HN 0.332 nan 8.360 nan 0.000 0.452 97 R N 0.649 121.089 120.500 -0.101 0.000 2.096 97 R HA -0.111 4.225 4.340 -0.006 0.000 0.240 97 R C 2.447 178.612 176.300 -0.225 0.000 1.139 97 R CA 0.940 56.914 56.100 -0.210 0.000 0.952 97 R CB -0.859 29.195 30.300 -0.410 0.000 0.854 97 R HN 0.100 nan 8.270 nan 0.000 0.436 98 V N 0.285 120.041 119.914 -0.264 0.000 2.261 98 V HA -0.202 3.915 4.120 -0.006 0.000 0.246 98 V C 2.415 178.496 176.094 -0.023 0.000 1.047 98 V CA 1.768 63.958 62.300 -0.184 0.000 1.015 98 V CB -0.560 31.171 31.823 -0.153 0.000 0.642 98 V HN 0.156 nan 8.190 nan 0.000 0.446 99 V N 0.023 119.979 119.914 0.069 0.000 2.515 99 V HA -0.210 3.907 4.120 -0.006 0.000 0.250 99 V C 2.183 178.395 176.094 0.198 0.000 1.058 99 V CA 2.298 64.721 62.300 0.203 0.000 1.064 99 V CB -0.454 31.513 31.823 0.240 0.000 0.675 99 V HN 0.602 nan 8.190 nan 0.000 0.461 100 D N -0.626 119.825 120.400 0.084 0.000 2.144 100 D HA -0.178 4.459 4.640 -0.006 0.000 0.200 100 D C 2.081 178.406 176.300 0.040 0.000 0.978 100 D CA 1.510 55.546 54.000 0.060 0.000 0.833 100 D CB -0.136 40.669 40.800 0.009 0.000 0.961 100 D HN 0.523 nan 8.370 nan 0.000 0.470 101 Q N 1.185 120.980 119.800 -0.009 0.000 2.119 101 Q HA -0.120 4.217 4.340 -0.006 0.000 0.201 101 Q C 1.733 177.712 176.000 -0.035 0.000 0.972 101 Q CA 1.352 57.133 55.803 -0.037 0.000 0.847 101 Q CB -0.054 28.633 28.738 -0.086 0.000 0.903 101 Q HN 0.299 nan 8.270 nan 0.000 0.433 102 E N 0.069 120.254 120.200 -0.026 0.000 2.110 102 E HA -0.230 4.117 4.350 -0.006 0.000 0.193 102 E C 1.831 178.302 176.600 -0.216 0.000 0.988 102 E CA 1.174 57.484 56.400 -0.149 0.000 0.804 102 E CB -0.102 29.489 29.700 -0.182 0.000 0.745 102 E HN 0.581 nan 8.360 nan 0.000 0.458 103 E N 0.951 121.185 120.200 0.055 0.000 2.047 103 E HA -0.182 4.164 4.350 -0.006 0.000 0.191 103 E C 2.085 178.710 176.600 0.041 0.000 0.987 103 E CA 0.979 57.480 56.400 0.168 0.000 0.799 103 E CB -0.076 29.808 29.700 0.306 0.000 0.752 103 E HN 0.184 nan 8.360 nan 0.000 0.449 104 A N 1.254 124.088 122.820 0.024 0.000 1.940 104 A HA -0.180 4.136 4.320 -0.006 0.000 0.219 104 A C 1.692 179.267 177.584 -0.016 0.000 1.176 104 A CA 1.737 53.777 52.037 0.006 0.000 0.631 104 A CB -0.366 18.635 19.000 0.001 0.000 0.814 104 A HN 0.293 nan 8.150 nan 0.000 0.446 105 D N -0.934 119.439 120.400 -0.045 0.000 2.349 105 D HA 0.216 4.853 4.640 -0.006 0.000 0.224 105 D C 1.219 177.476 176.300 -0.072 0.000 1.029 105 D CA 1.037 55.006 54.000 -0.052 0.000 0.879 105 D CB -0.154 40.612 40.800 -0.056 0.000 0.906 105 D HN 0.608 nan 8.370 nan 0.000 0.528 106 G N 1.733 110.484 108.800 -0.082 0.000 2.182 106 G HA2 -0.352 3.604 3.960 -0.006 0.000 0.248 106 G HA3 -0.352 3.604 3.960 -0.006 0.000 0.248 106 G C 0.962 175.775 174.900 -0.145 0.000 1.042 106 G CA -0.101 44.953 45.100 -0.076 0.000 0.775 106 G HN 0.340 nan 8.290 nan 0.000 0.501 107 R N -1.358 118.942 120.500 -0.333 0.000 2.297 107 R HA 0.279 4.615 4.340 -0.006 0.000 0.197 107 R C -0.080 175.929 176.300 -0.485 0.000 0.943 107 R CA 0.419 56.242 56.100 -0.463 0.000 1.038 107 R CB 0.224 30.133 30.300 -0.652 0.000 0.957 107 R HN 0.346 nan 8.270 nan 0.000 0.484 108 F N 1.046 121.007 119.950 0.018 0.000 2.482 108 F HA 0.209 4.733 4.527 -0.006 0.000 0.331 108 F C 1.021 176.830 175.800 0.014 0.000 1.115 108 F CA -1.985 56.026 58.000 0.018 0.000 0.955 108 F CB 1.121 40.132 39.000 0.018 0.000 1.136 108 F HN -0.100 nan 8.300 nan 0.000 0.452 109 N N -0.028 118.795 118.700 0.204 0.000 2.353 109 N HA 0.016 4.752 4.740 -0.006 0.000 0.185 109 N C -0.047 175.519 175.510 0.094 0.000 1.098 109 N CA 0.438 53.556 53.050 0.114 0.000 0.872 109 N CB 0.249 38.783 38.487 0.079 0.000 0.970 109 N HN 0.637 nan 8.380 nan 0.000 0.467 110 T N -4.444 110.172 114.554 0.103 0.000 2.853 110 T HA 0.421 4.767 4.350 -0.006 0.000 0.311 110 T C -2.646 172.065 174.700 0.019 0.000 1.307 110 T CA -1.248 60.883 62.100 0.051 0.000 1.019 110 T CB 2.253 71.139 68.868 0.030 0.000 1.264 110 T HN -0.380 nan 8.240 nan 0.000 0.497 111 P HA 0.029 nan 4.420 nan 0.000 0.218 111 P C 1.070 178.316 177.300 -0.091 0.000 1.149 111 P CA 0.895 63.964 63.100 -0.051 0.000 0.817 111 P CB 0.117 31.797 31.700 -0.034 0.000 0.785 112 E N -0.189 119.976 120.200 -0.057 0.000 2.110 112 E HA -0.135 4.212 4.350 -0.006 0.000 0.193 112 E C 2.111 178.657 176.600 -0.090 0.000 0.988 112 E CA 1.476 57.841 56.400 -0.058 0.000 0.804 112 E CB -1.228 28.457 29.700 -0.026 0.000 0.745 112 E HN 0.136 nan 8.360 nan 0.000 0.458 113 A N 1.095 123.865 122.820 -0.082 0.000 1.902 113 A HA -0.264 4.053 4.320 -0.006 0.000 0.217 113 A C 2.107 179.455 177.584 -0.394 0.000 1.181 113 A CA 1.900 53.883 52.037 -0.090 0.000 0.623 113 A CB -0.464 18.580 19.000 0.074 0.000 0.818 113 A HN 0.171 nan 8.150 nan 0.000 0.443 114 K N -0.357 119.633 120.400 -0.683 0.000 2.025 114 K HA -0.065 4.252 4.320 -0.006 0.000 0.207 114 K C 2.169 178.453 176.600 -0.527 0.000 1.049 114 K CA 1.201 56.756 56.287 -1.220 0.000 0.933 114 K CB -0.347 31.665 32.500 -0.813 0.000 0.714 114 K HN 0.344 nan 8.250 nan 0.000 0.438 115 A N 1.102 123.758 122.820 -0.274 0.000 1.933 115 A HA -0.117 4.200 4.320 -0.006 0.000 0.218 115 A C 2.312 179.876 177.584 -0.034 0.000 1.175 115 A CA 1.912 53.884 52.037 -0.109 0.000 0.628 115 A CB -0.756 18.196 19.000 -0.080 0.000 0.814 115 A HN 0.502 nan 8.150 nan 0.000 0.444 116 A N 0.089 122.866 122.820 -0.072 0.000 1.930 116 A HA -0.198 4.118 4.320 -0.006 0.000 0.217 116 A C 2.078 179.668 177.584 0.010 0.000 1.175 116 A CA 1.685 53.711 52.037 -0.018 0.000 0.627 116 A CB -0.646 18.345 19.000 -0.015 0.000 0.815 116 A HN 0.644 nan 8.150 nan 0.000 0.443 117 N N -0.918 117.763 118.700 -0.033 0.000 2.188 117 N HA -0.219 4.517 4.740 -0.006 0.000 0.184 117 N C 1.729 177.293 175.510 0.091 0.000 1.018 117 N CA 1.754 54.840 53.050 0.060 0.000 0.858 117 N CB -0.324 38.223 38.487 0.101 0.000 0.989 117 N HN 0.710 nan 8.380 nan 0.000 0.426 118 H N 0.994 120.041 119.070 -0.038 0.000 2.326 118 H HA -0.024 4.529 4.556 -0.006 0.000 0.301 118 H C 2.287 177.647 175.328 0.054 0.000 1.081 118 H CA 2.126 58.180 56.048 0.009 0.000 1.334 118 H CB -0.079 29.660 29.762 -0.037 0.000 1.385 118 H HN 0.109 nan 8.280 nan 0.000 0.504 119 K N -0.481 119.954 120.400 0.059 0.000 2.057 119 K HA -0.094 4.222 4.320 -0.006 0.000 0.207 119 K C 2.409 179.041 176.600 0.053 0.000 1.049 119 K CA 1.366 57.674 56.287 0.035 0.000 0.931 119 K CB -0.509 32.032 32.500 0.069 0.000 0.714 119 K HN 0.430 nan 8.250 nan 0.000 0.440 120 G N 0.775 109.624 108.800 0.081 0.000 2.418 120 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.217 120 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.217 120 G C 1.538 176.603 174.900 0.275 0.000 1.158 120 G CA 0.839 46.030 45.100 0.151 0.000 0.771 120 G HN 0.320 nan 8.290 nan 0.000 0.545 121 R N -0.248 120.364 120.500 0.187 0.000 2.081 121 R HA -0.061 4.276 4.340 -0.006 0.000 0.235 121 R C 2.579 178.989 176.300 0.183 0.000 1.131 121 R CA 1.842 58.074 56.100 0.219 0.000 0.960 121 R CB -0.503 29.870 30.300 0.121 0.000 0.856 121 R HN 0.298 nan 8.270 nan 0.000 0.436 122 T N 0.100 114.665 114.554 0.018 0.000 2.788 122 T HA -0.189 4.157 4.350 -0.006 0.000 0.268 122 T C 1.245 175.969 174.700 0.041 0.000 1.044 122 T CA 1.434 63.524 62.100 -0.016 0.000 1.139 122 T CB -0.416 68.377 68.868 -0.125 0.000 0.867 122 T HN 0.370 nan 8.240 nan 0.000 0.454 123 Y N 0.927 121.197 120.300 -0.049 0.000 2.128 123 Y HA -0.153 4.395 4.550 -0.003 0.000 0.284 123 Y C 1.830 177.604 175.900 -0.210 0.000 1.154 123 Y CA 1.158 59.170 58.100 -0.147 0.000 1.149 123 Y CB -0.571 37.764 38.460 -0.209 0.000 0.976 123 Y HN 0.182 nan 8.280 nan 0.000 0.505 124 F N -0.267 119.792 119.950 0.181 0.000 2.146 124 F HA -0.103 4.420 4.527 -0.006 0.000 0.298 124 F C 2.601 178.252 175.800 -0.249 0.000 1.096 124 F CA 1.344 59.341 58.000 -0.006 0.000 1.275 124 F CB -1.103 37.958 39.000 0.101 0.000 1.008 124 F HN 0.144 nan 8.300 nan 0.000 0.480 125 A N -0.051 122.820 122.820 0.085 0.000 1.883 125 A HA -0.220 4.096 4.320 -0.006 0.000 0.217 125 A C 1.928 179.474 177.584 -0.063 0.000 1.186 125 A CA 2.223 54.282 52.037 0.036 0.000 0.624 125 A CB -0.897 18.213 19.000 0.182 0.000 0.822 125 A HN 0.279 nan 8.150 nan 0.000 0.444 126 D N -1.016 119.315 120.400 -0.116 0.000 2.219 126 D HA -0.119 4.518 4.640 -0.006 0.000 0.205 126 D C 1.837 177.971 176.300 -0.277 0.000 0.970 126 D CA 1.218 55.114 54.000 -0.173 0.000 0.851 126 D CB -0.328 40.352 40.800 -0.199 0.000 0.943 126 D HN 0.548 nan 8.370 nan 0.000 0.488 127 M N -0.204 119.145 119.600 -0.418 0.000 2.149 127 M HA -0.199 4.278 4.480 -0.006 0.000 0.261 127 M C 1.671 177.665 176.300 -0.510 0.000 1.064 127 M CA 1.558 56.541 55.300 -0.528 0.000 1.102 127 M CB 0.094 32.303 32.600 -0.651 0.000 1.369 127 M HN 0.080 nan 8.290 nan 0.000 0.408 128 H N -0.546 118.335 119.070 -0.315 0.000 2.399 128 H HA 0.085 4.637 4.556 -0.007 0.000 0.300 128 H C 2.102 177.359 175.328 -0.118 0.000 1.048 128 H CA 1.127 57.028 56.048 -0.245 0.000 1.370 128 H CB -0.146 29.384 29.762 -0.386 0.000 1.428 128 H HN 0.446 nan 8.280 nan 0.000 0.534 129 R N 0.376 120.884 120.500 0.013 0.000 2.092 129 R HA -0.035 4.302 4.340 -0.006 0.000 0.231 129 R C 2.090 178.373 176.300 -0.027 0.000 1.119 129 R CA 1.047 57.156 56.100 0.015 0.000 0.970 129 R CB 0.224 30.536 30.300 0.020 0.000 0.864 129 R HN 0.065 nan 8.270 nan 0.000 0.440 130 V N 0.359 120.228 119.914 -0.075 0.000 2.635 130 V HA -0.075 4.041 4.120 -0.006 0.000 0.233 130 V C 1.372 177.408 176.094 -0.096 0.000 1.097 130 V CA 1.132 63.382 62.300 -0.084 0.000 1.134 130 V CB -0.303 31.457 31.823 -0.106 0.000 0.841 130 V HN 0.076 nan 8.190 nan 0.000 0.496 131 D N 1.041 121.355 120.400 -0.144 0.000 2.092 131 D HA -0.141 4.496 4.640 -0.006 0.000 0.193 131 D C 1.941 178.175 176.300 -0.111 0.000 0.994 131 D CA 1.663 55.577 54.000 -0.143 0.000 0.828 131 D CB -0.212 40.465 40.800 -0.205 0.000 0.963 131 D HN 0.325 nan 8.370 nan 0.000 0.450 132 L N -0.525 120.628 121.223 -0.117 0.000 2.513 132 L HA 0.117 4.453 4.340 -0.006 0.000 0.222 132 L C 0.190 177.052 176.870 -0.013 0.000 1.096 132 L CA -0.109 54.693 54.840 -0.064 0.000 0.857 132 L CB 0.023 42.040 42.059 -0.069 0.000 1.026 132 L HN -0.143 nan 8.230 nan 0.000 0.469 133 K N 2.056 122.451 120.400 -0.009 0.000 3.148 133 K HA -0.193 4.124 4.320 -0.006 0.000 0.267 133 K C -0.155 176.474 176.600 0.048 0.000 0.996 133 K CA 1.068 57.364 56.287 0.015 0.000 0.737 133 K CB -1.636 30.865 32.500 0.002 0.000 1.308 133 K HN 0.677 nan 8.250 nan 0.000 0.470 134 D N -0.999 119.457 120.400 0.093 0.000 2.692 134 D HA -0.008 4.629 4.640 -0.006 0.000 0.290 134 D C 0.624 177.029 176.300 0.175 0.000 1.455 134 D CA -0.073 54.003 54.000 0.127 0.000 0.796 134 D CB 0.134 41.021 40.800 0.145 0.000 1.131 134 D HN 0.169 nan 8.370 nan 0.000 0.467 135 D N 1.517 122.022 120.400 0.175 0.000 2.218 135 D HA -0.238 4.398 4.640 -0.006 0.000 0.204 135 D C 1.199 177.610 176.300 0.184 0.000 0.976 135 D CA 1.037 55.185 54.000 0.247 0.000 0.853 135 D CB -0.151 40.788 40.800 0.233 0.000 0.939 135 D HN 0.357 nan 8.370 nan 0.000 0.481 136 D N 0.815 121.278 120.400 0.105 0.000 2.117 136 D HA -0.218 4.419 4.640 -0.006 0.000 0.198 136 D C 1.884 178.229 176.300 0.074 0.000 0.982 136 D CA 1.045 55.082 54.000 0.061 0.000 0.828 136 D CB -0.529 40.294 40.800 0.038 0.000 0.967 136 D HN 0.112 nan 8.370 nan 0.000 0.464 137 Q N -0.510 119.348 119.800 0.096 0.000 2.083 137 Q HA -0.075 4.262 4.340 -0.006 0.000 0.198 137 Q C 1.999 178.069 176.000 0.115 0.000 0.969 137 Q CA 0.791 56.650 55.803 0.092 0.000 0.838 137 Q CB -0.791 28.002 28.738 0.091 0.000 0.900 137 Q HN 0.516 nan 8.270 nan 0.000 0.436 138 W N 1.458 122.693 121.300 -0.108 0.000 2.338 138 W HA -0.137 4.520 4.660 -0.005 0.000 0.304 138 W C 1.910 178.356 176.519 -0.122 0.000 1.212 138 W CA 1.580 58.789 57.345 -0.226 0.000 1.264 138 W CB -0.342 28.745 29.460 -0.622 0.000 1.142 138 W HN 0.072 nan 8.180 nan 0.000 0.512 139 M N 0.000 119.509 119.600 -0.151 0.000 2.200 139 M HA -0.089 4.388 4.480 -0.006 0.000 0.265 139 M C 2.315 178.560 176.300 -0.091 0.000 1.066 139 M CA 1.700 56.829 55.300 -0.285 0.000 1.127 139 M CB -0.896 31.591 32.600 -0.189 0.000 1.379 139 M HN 0.098 nan 8.290 nan 0.000 0.420 140 A N 0.839 123.671 122.820 0.020 0.000 1.933 140 A HA -0.167 4.150 4.320 -0.006 0.000 0.218 140 A C 2.089 179.794 177.584 0.202 0.000 1.175 140 A CA 1.645 53.765 52.037 0.138 0.000 0.628 140 A CB -0.469 18.616 19.000 0.141 0.000 0.814 140 A HN 0.426 nan 8.150 nan 0.000 0.444 141 K N -0.561 119.890 120.400 0.084 0.000 2.148 141 K HA -0.118 4.199 4.320 -0.006 0.000 0.204 141 K C 2.171 178.840 176.600 0.115 0.000 1.050 141 K CA 1.266 57.606 56.287 0.088 0.000 0.942 141 K CB -0.080 32.446 32.500 0.043 0.000 0.724 141 K HN 0.418 nan 8.250 nan 0.000 0.446 142 Q N 0.317 120.129 119.800 0.019 0.000 2.119 142 Q HA -0.082 4.255 4.340 -0.006 0.000 0.201 142 Q C 2.256 178.460 176.000 0.340 0.000 0.972 142 Q CA 1.037 56.894 55.803 0.090 0.000 0.847 142 Q CB -0.372 28.290 28.738 -0.126 0.000 0.903 142 Q HN 0.148 nan 8.270 nan 0.000 0.433 143 V N 0.173 120.287 119.914 0.333 0.000 2.427 143 V HA -0.238 3.878 4.120 -0.006 0.000 0.248 143 V C 1.918 178.096 176.094 0.141 0.000 1.051 143 V CA 1.479 63.987 62.300 0.347 0.000 1.048 143 V CB -0.735 31.249 31.823 0.270 0.000 0.666 143 V HN 0.219 nan 8.190 nan 0.000 0.456 144 Y N -0.375 119.957 120.300 0.054 0.000 2.224 144 Y HA -0.171 4.375 4.550 -0.006 0.000 0.289 144 Y C 2.256 178.143 175.900 -0.022 0.000 1.146 144 Y CA 1.620 59.704 58.100 -0.027 0.000 1.182 144 Y CB -0.221 38.235 38.460 -0.006 0.000 0.983 144 Y HN 0.152 nan 8.280 nan 0.000 0.524 145 L N -0.040 121.295 121.223 0.187 0.000 2.083 145 L HA -0.247 4.090 4.340 -0.006 0.000 0.209 145 L C 2.376 179.297 176.870 0.086 0.000 1.083 145 L CA 1.456 56.376 54.840 0.134 0.000 0.752 145 L CB -0.396 41.756 42.059 0.154 0.000 0.899 145 L HN 0.241 nan 8.230 nan 0.000 0.433 146 N N -0.179 118.569 118.700 0.081 0.000 2.120 146 N HA -0.167 4.569 4.740 -0.006 0.000 0.188 146 N C 1.749 177.230 175.510 -0.048 0.000 1.024 146 N CA 1.840 54.887 53.050 -0.006 0.000 0.852 146 N CB -0.127 38.284 38.487 -0.127 0.000 1.003 146 N HN 0.248 nan 8.380 nan 0.000 0.424 147 V N 0.779 120.511 119.914 -0.303 0.000 2.392 147 V HA -0.169 3.947 4.120 -0.006 0.000 0.249 147 V C 2.489 178.479 176.094 -0.172 0.000 1.059 147 V CA 1.963 63.911 62.300 -0.586 0.000 1.051 147 V CB -1.213 30.103 31.823 -0.845 0.000 0.658 147 V HN 0.437 nan 8.190 nan 0.000 0.455 148 G N -0.149 108.606 108.800 -0.076 0.000 2.418 148 G HA2 -0.348 3.609 3.960 -0.006 0.000 0.217 148 G HA3 -0.348 3.609 3.960 -0.006 0.000 0.217 148 G C 1.417 176.325 174.900 0.012 0.000 1.158 148 G CA 1.150 46.243 45.100 -0.012 0.000 0.771 148 G HN 0.588 nan 8.290 nan 0.000 0.545 149 N N -0.452 118.270 118.700 0.036 0.000 2.084 149 N HA -0.131 4.605 4.740 -0.006 0.000 0.190 149 N C 1.864 177.411 175.510 0.062 0.000 1.030 149 N CA 1.252 54.330 53.050 0.048 0.000 0.849 149 N CB -0.337 38.188 38.487 0.063 0.000 1.012 149 N HN 0.226 nan 8.380 nan 0.000 0.423 150 F N 1.025 120.932 119.950 -0.072 0.000 2.102 150 F HA -0.052 4.472 4.527 -0.005 0.000 0.298 150 F C 1.838 177.598 175.800 -0.067 0.000 1.105 150 F CA 1.295 59.260 58.000 -0.059 0.000 1.239 150 F CB -0.420 38.597 39.000 0.028 0.000 0.991 150 F HN 0.074 nan 8.300 nan 0.000 0.474 151 L N -0.607 120.595 121.223 -0.035 0.000 2.042 151 L HA -0.230 4.106 4.340 -0.006 0.000 0.210 151 L C 2.422 179.194 176.870 -0.164 0.000 1.076 151 L CA 1.118 55.880 54.840 -0.130 0.000 0.749 151 L CB -0.897 41.128 42.059 -0.056 0.000 0.893 151 L HN 0.264 nan 8.230 nan 0.000 0.432 152 L N 0.131 121.289 121.223 -0.109 0.000 2.056 152 L HA -0.018 4.318 4.340 -0.006 0.000 0.207 152 L C 2.368 179.158 176.870 -0.133 0.000 1.078 152 L CA 1.945 56.728 54.840 -0.095 0.000 0.749 152 L CB -0.997 41.031 42.059 -0.053 0.000 0.901 152 L HN 0.116 nan 8.230 nan 0.000 0.433 153 G N -0.533 108.168 108.800 -0.165 0.000 2.459 153 G HA2 -0.266 3.691 3.960 -0.006 0.000 0.217 153 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.217 153 G C 1.590 176.330 174.900 -0.265 0.000 1.183 153 G CA 1.750 46.734 45.100 -0.193 0.000 0.776 153 G HN 0.470 nan 8.290 nan 0.000 0.552 154 V N -0.380 119.273 119.914 -0.434 0.000 2.490 154 V HA 0.069 4.185 4.120 -0.006 0.000 0.250 154 V C 2.717 178.668 176.094 -0.240 0.000 1.061 154 V CA 2.007 64.061 62.300 -0.409 0.000 1.064 154 V CB -1.261 30.209 31.823 -0.589 0.000 0.670 154 V HN 0.312 nan 8.190 nan 0.000 0.461 155 G N 0.197 108.877 108.800 -0.200 0.000 2.418 155 G HA2 -0.123 3.834 3.960 -0.006 0.000 0.217 155 G HA3 -0.123 3.834 3.960 -0.006 0.000 0.217 155 G C 1.713 176.557 174.900 -0.092 0.000 1.158 155 G CA 1.100 46.126 45.100 -0.122 0.000 0.771 155 G HN 0.886 nan 8.290 nan 0.000 0.545 156 A N 0.365 123.125 122.820 -0.099 0.000 2.015 156 A HA 0.149 4.465 4.320 -0.006 0.000 0.219 156 A C 2.317 179.858 177.584 -0.072 0.000 1.163 156 A CA 1.362 53.355 52.037 -0.074 0.000 0.646 156 A CB -0.291 18.665 19.000 -0.073 0.000 0.806 156 A HN 0.402 nan 8.150 nan 0.000 0.448 157 M N -1.370 118.172 119.600 -0.097 0.000 2.595 157 M HA 0.140 4.616 4.480 -0.006 0.000 0.248 157 M C 1.329 177.597 176.300 -0.053 0.000 1.119 157 M CA 0.838 56.087 55.300 -0.085 0.000 1.079 157 M CB 0.171 32.697 32.600 -0.123 0.000 1.472 157 M HN 0.612 nan 8.290 nan 0.000 0.501 158 G N 1.369 110.143 108.800 -0.044 0.000 2.132 158 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.234 158 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.234 158 G C -0.109 174.800 174.900 0.015 0.000 0.989 158 G CA -0.279 44.823 45.100 0.003 0.000 0.676 158 G HN 0.386 nan 8.290 nan 0.000 0.522 159 L N 0.248 121.431 121.223 -0.066 0.000 2.344 159 L HA 0.590 4.926 4.340 -0.006 0.000 0.272 159 L C -0.133 176.682 176.870 -0.091 0.000 1.035 159 L CA -1.123 53.636 54.840 -0.134 0.000 0.807 159 L CB 1.112 43.046 42.059 -0.209 0.000 1.237 159 L HN -0.013 nan 8.230 nan 0.000 0.442 160 D N 0.664 121.029 120.400 -0.058 0.000 2.217 160 D HA 0.750 5.386 4.640 -0.006 0.000 0.248 160 D C -0.528 175.818 176.300 0.077 0.000 1.008 160 D CA -0.040 53.945 54.000 -0.024 0.000 0.914 160 D CB 2.342 43.141 40.800 -0.001 0.000 1.182 160 D HN 0.627 nan 8.370 nan 0.000 0.451 161 A N 0.244 123.079 122.820 0.024 0.000 2.536 161 A HA 0.656 4.973 4.320 -0.006 0.000 0.293 161 A C -1.761 175.880 177.584 0.094 0.000 1.119 161 A CA -0.644 51.489 52.037 0.161 0.000 0.654 161 A CB 1.749 20.769 19.000 0.033 0.000 1.291 161 A HN 0.370 nan 8.150 nan 0.000 0.439 162 V N 1.359 121.366 119.914 0.155 0.000 2.737 162 V HA 0.659 4.776 4.120 -0.006 0.000 0.298 162 V C -2.980 173.152 176.094 0.063 0.000 1.163 162 V CA -1.552 60.796 62.300 0.080 0.000 0.925 162 V CB 2.671 34.573 31.823 0.132 0.000 1.037 162 V HN 0.800 nan 8.190 nan 0.000 0.433 163 P HA 0.498 nan 4.420 nan 0.000 0.285 163 P C -0.964 176.351 177.300 0.024 0.000 1.259 163 P CA -0.152 62.940 63.100 -0.013 0.000 0.794 163 P CB 1.315 32.988 31.700 -0.046 0.000 0.940 164 I N 2.457 123.033 120.570 0.010 0.000 2.447 164 I HA 0.259 4.425 4.170 -0.006 0.000 0.287 164 I C 1.056 177.276 176.117 0.171 0.000 1.023 164 I CA -0.281 61.062 61.300 0.071 0.000 1.083 164 I CB 2.537 40.553 38.000 0.026 0.000 1.245 164 I HN 0.315 nan 8.210 nan 0.000 0.434 165 E N 3.426 123.738 120.200 0.187 0.000 2.490 165 E HA 0.129 4.475 4.350 -0.006 0.000 0.209 165 E C 1.271 177.838 176.600 -0.056 0.000 0.971 165 E CA -0.173 56.338 56.400 0.186 0.000 0.988 165 E CB 0.780 30.555 29.700 0.125 0.000 1.029 165 E HN 0.803 nan 8.360 nan 0.000 0.496 166 G N 1.935 110.690 108.800 -0.076 0.000 3.213 166 G HA2 0.300 4.256 3.960 -0.006 0.000 0.263 166 G HA3 0.300 4.256 3.960 -0.006 0.000 0.263 166 G C -0.463 173.888 174.900 -0.916 0.000 0.829 166 G CA 0.024 44.771 45.100 -0.588 0.000 1.983 166 G HN 0.107 nan 8.290 nan 0.000 0.616 167 F N -1.348 117.963 119.950 -1.066 0.000 2.668 167 F HA 0.534 5.058 4.527 -0.005 0.000 0.309 167 F C -1.256 174.394 175.800 -0.249 0.000 1.117 167 F CA -2.251 55.433 58.000 -0.527 0.000 0.951 167 F CB 1.419 40.285 39.000 -0.224 0.000 1.323 167 F HN -0.013 nan 8.300 nan 0.000 0.451 168 D N 1.894 122.314 120.400 0.034 0.000 2.393 168 D HA 0.376 5.013 4.640 -0.006 0.000 0.232 168 D C 0.968 177.288 176.300 0.033 0.000 1.192 168 D CA 0.401 54.417 54.000 0.028 0.000 0.882 168 D CB 1.720 42.618 40.800 0.164 0.000 1.038 168 D HN 0.837 nan 8.370 nan 0.000 0.499 169 A N 3.721 126.414 122.820 -0.210 0.000 2.015 169 A HA -0.035 4.282 4.320 -0.006 0.000 0.219 169 A C 2.056 179.711 177.584 0.118 0.000 1.163 169 A CA 1.518 53.585 52.037 0.050 0.000 0.646 169 A CB -0.110 18.845 19.000 -0.074 0.000 0.806 169 A HN 0.603 nan 8.150 nan 0.000 0.448 170 A N 0.210 123.068 122.820 0.063 0.000 1.873 170 A HA -0.045 4.272 4.320 -0.006 0.000 0.215 170 A C 2.090 179.730 177.584 0.094 0.000 1.186 170 A CA 1.437 53.516 52.037 0.070 0.000 0.616 170 A CB -0.541 18.487 19.000 0.046 0.000 0.823 170 A HN 0.474 nan 8.150 nan 0.000 0.442 171 I N -0.879 119.754 120.570 0.106 0.000 2.226 171 I HA -0.216 3.951 4.170 -0.006 0.000 0.245 171 I C 2.434 178.639 176.117 0.147 0.000 1.100 171 I CA 1.054 62.419 61.300 0.108 0.000 1.374 171 I CB -0.290 37.776 38.000 0.111 0.000 1.057 171 I HN 0.336 nan 8.210 nan 0.000 0.413 172 L N 0.979 122.336 121.223 0.223 0.000 2.017 172 L HA -0.242 4.094 4.340 -0.006 0.000 0.208 172 L C 1.951 178.997 176.870 0.293 0.000 1.073 172 L CA 2.036 57.051 54.840 0.291 0.000 0.745 172 L CB -0.849 41.412 42.059 0.337 0.000 0.894 172 L HN 0.175 nan 8.230 nan 0.000 0.432 173 D N -0.385 120.147 120.400 0.220 0.000 2.117 173 D HA -0.191 4.446 4.640 -0.006 0.000 0.197 173 D C 2.108 178.498 176.300 0.150 0.000 0.987 173 D CA 1.479 55.589 54.000 0.183 0.000 0.829 173 D CB -0.034 40.847 40.800 0.135 0.000 0.961 173 D HN 0.509 nan 8.370 nan 0.000 0.460 174 E N 0.217 120.480 120.200 0.106 0.000 2.077 174 E HA -0.191 4.156 4.350 -0.006 0.000 0.193 174 E C 1.888 178.497 176.600 0.015 0.000 0.989 174 E CA 0.899 57.332 56.400 0.056 0.000 0.800 174 E CB 0.017 29.741 29.700 0.039 0.000 0.746 174 E HN 0.138 nan 8.360 nan 0.000 0.452 175 E N 0.312 120.512 120.200 0.000 0.000 2.153 175 E HA -0.147 4.199 4.350 -0.006 0.000 0.194 175 E C 0.772 177.130 176.600 -0.402 0.000 0.988 175 E CA 1.090 57.370 56.400 -0.199 0.000 0.811 175 E CB -0.047 29.514 29.700 -0.233 0.000 0.746 175 E HN 0.220 nan 8.360 nan 0.000 0.466 176 F N -0.797 119.162 119.950 0.014 0.000 2.639 176 F HA 0.366 4.890 4.527 -0.006 0.000 0.302 176 F C 1.341 177.147 175.800 0.010 0.000 1.097 176 F CA 0.226 58.230 58.000 0.007 0.000 1.294 176 F CB 0.822 39.823 39.000 0.002 0.000 1.027 176 F HN 0.122 nan 8.300 nan 0.000 0.550 177 G N 1.153 110.018 108.800 0.108 0.000 2.341 177 G HA2 -0.314 3.642 3.960 -0.006 0.000 0.292 177 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.292 177 G C 1.121 176.081 174.900 0.099 0.000 1.021 177 G CA 0.640 45.786 45.100 0.077 0.000 0.905 177 G HN 0.481 nan 8.290 nan 0.000 0.508 178 L N -0.990 120.312 121.223 0.133 0.000 2.093 178 L HA -0.034 4.303 4.340 -0.006 0.000 0.208 178 L C 2.853 179.785 176.870 0.103 0.000 1.085 178 L CA 1.924 56.848 54.840 0.140 0.000 0.755 178 L CB -0.446 41.710 42.059 0.162 0.000 0.904 178 L HN 0.405 nan 8.230 nan 0.000 0.435 179 K N 0.893 121.334 120.400 0.069 0.000 2.020 179 K HA -0.248 4.069 4.320 -0.006 0.000 0.212 179 K C 2.045 178.644 176.600 -0.001 0.000 1.050 179 K CA 2.205 58.509 56.287 0.028 0.000 0.929 179 K CB -0.059 32.456 32.500 0.025 0.000 0.714 179 K HN 0.502 nan 8.250 nan 0.000 0.443 180 E N 0.359 120.565 120.200 0.010 0.000 2.204 180 E HA -0.207 4.140 4.350 -0.006 0.000 0.195 180 E C 1.350 177.941 176.600 -0.014 0.000 0.990 180 E CA 1.164 57.562 56.400 -0.004 0.000 0.821 180 E CB -0.083 29.622 29.700 0.007 0.000 0.750 180 E HN 0.264 nan 8.360 nan 0.000 0.477 181 K N 0.161 120.570 120.400 0.014 0.000 2.486 181 K HA 0.067 4.384 4.320 -0.006 0.000 0.194 181 K C 0.877 177.407 176.600 -0.117 0.000 1.033 181 K CA 0.484 56.790 56.287 0.032 0.000 1.004 181 K CB 0.296 32.876 32.500 0.134 0.000 0.798 181 K HN 0.362 nan 8.250 nan 0.000 0.495 182 G N 1.155 109.833 108.800 -0.203 0.000 2.149 182 G HA2 -0.240 3.717 3.960 -0.006 0.000 0.235 182 G HA3 -0.240 3.717 3.960 -0.006 0.000 0.235 182 G C -0.289 174.139 174.900 -0.786 0.000 1.018 182 G CA -0.259 44.559 45.100 -0.470 0.000 0.728 182 G HN 0.171 nan 8.290 nan 0.000 0.508 183 F N -1.187 118.696 119.950 -0.113 0.000 2.650 183 F HA 0.866 5.391 4.527 -0.004 0.000 0.320 183 F C 0.299 176.072 175.800 -0.045 0.000 1.091 183 F CA -0.421 57.515 58.000 -0.106 0.000 0.962 183 F CB 2.387 41.308 39.000 -0.131 0.000 1.363 183 F HN 0.107 nan 8.300 nan 0.000 0.482 184 T N 0.378 115.052 114.554 0.201 0.000 2.993 184 T HA 0.468 4.815 4.350 -0.006 0.000 0.312 184 T C -1.231 173.559 174.700 0.151 0.000 1.115 184 T CA -0.741 61.445 62.100 0.143 0.000 1.027 184 T CB 0.882 69.808 68.868 0.097 0.000 1.116 184 T HN 0.758 nan 8.240 nan 0.000 0.464 185 S N 4.561 120.363 115.700 0.169 0.000 2.548 185 S HA 0.473 4.940 4.470 -0.006 0.000 0.277 185 S C 0.974 175.759 174.600 0.309 0.000 1.315 185 S CA -0.713 57.607 58.200 0.200 0.000 1.050 185 S CB 0.682 64.021 63.200 0.232 0.000 0.918 185 S HN 0.667 nan 8.310 nan 0.000 0.497 186 L N 1.970 123.354 121.223 0.269 0.000 2.586 186 L HA 0.374 4.710 4.340 -0.006 0.000 0.204 186 L C -0.489 176.563 176.870 0.304 0.000 1.053 186 L CA 0.006 55.013 54.840 0.278 0.000 0.856 186 L CB 0.290 42.446 42.059 0.161 0.000 1.192 186 L HN 0.503 nan 8.230 nan 0.000 0.484 187 V N 0.395 120.355 119.914 0.077 0.000 2.808 187 V HA 0.393 4.510 4.120 -0.006 0.000 0.308 187 V C -0.639 175.342 176.094 -0.188 0.000 1.099 187 V CA -0.697 61.565 62.300 -0.064 0.000 0.920 187 V CB 2.733 34.343 31.823 -0.356 0.000 1.014 187 V HN -0.212 nan 8.190 nan 0.000 0.425 188 V N 4.381 124.083 119.914 -0.354 0.000 2.435 188 V HA 0.557 4.673 4.120 -0.006 0.000 0.290 188 V C -0.374 175.638 176.094 -0.137 0.000 1.030 188 V CA -0.514 61.577 62.300 -0.348 0.000 0.881 188 V CB 1.908 33.368 31.823 -0.605 0.000 0.983 188 V HN 0.626 nan 8.190 nan 0.000 0.445 189 V N 7.170 127.065 119.914 -0.031 0.000 2.340 189 V HA 0.334 4.450 4.120 -0.006 0.000 0.277 189 V C -2.578 173.527 176.094 0.017 0.000 1.017 189 V CA -1.725 60.605 62.300 0.052 0.000 0.820 189 V CB 1.635 33.597 31.823 0.231 0.000 1.028 189 V HN 0.720 nan 8.190 nan 0.000 0.436 190 P HA 0.326 nan 4.420 nan 0.000 0.276 190 P C -0.750 176.425 177.300 -0.208 0.000 1.230 190 P CA 0.064 63.006 63.100 -0.263 0.000 0.776 190 P CB 1.182 32.592 31.700 -0.484 0.000 0.888 191 V N 2.617 122.406 119.914 -0.209 0.000 2.789 191 V HA 0.904 5.020 4.120 -0.006 0.000 0.311 191 V C 0.599 176.632 176.094 -0.102 0.000 1.073 191 V CA 0.056 62.319 62.300 -0.061 0.000 0.921 191 V CB 1.625 33.453 31.823 0.008 0.000 1.009 191 V HN 0.887 nan 8.190 nan 0.000 0.426 192 G N 2.516 111.326 108.800 0.016 0.000 2.600 192 G HA2 0.252 4.208 3.960 -0.006 0.000 0.103 192 G HA3 0.252 4.208 3.960 -0.006 0.000 0.103 192 G C -1.403 173.399 174.900 -0.164 0.000 1.090 192 G CA -0.558 44.512 45.100 -0.049 0.000 1.090 192 G HN 0.617 nan 8.290 nan 0.000 0.500 193 H N 1.334 120.580 119.070 0.293 0.000 2.609 193 H HA 0.375 4.927 4.556 -0.005 0.000 0.344 193 H C -0.232 175.145 175.328 0.081 0.000 1.040 193 H CA -0.377 55.759 56.048 0.147 0.000 1.216 193 H CB 1.310 31.094 29.762 0.038 0.000 1.529 193 H HN 0.794 nan 8.280 nan 0.000 0.519 194 H N 1.353 120.430 119.070 0.011 0.000 2.852 194 H HA 0.133 4.686 4.556 -0.006 0.000 0.362 194 H C -0.178 175.136 175.328 -0.023 0.000 1.122 194 H CA -0.194 55.746 56.048 -0.179 0.000 1.419 194 H CB 0.705 30.368 29.762 -0.166 0.000 1.401 194 H HN 0.533 nan 8.280 nan 0.000 0.609 195 S N 1.157 116.808 115.700 -0.082 0.000 2.693 195 S HA 0.216 4.682 4.470 -0.006 0.000 0.276 195 S C 1.496 176.089 174.600 -0.011 0.000 1.192 195 S CA -0.317 57.842 58.200 -0.068 0.000 0.994 195 S CB 1.196 64.413 63.200 0.029 0.000 1.012 195 S HN 0.727 nan 8.310 nan 0.000 0.550 196 V N -1.681 118.227 119.914 -0.011 0.000 3.241 196 V HA 0.048 4.165 4.120 -0.006 0.000 0.269 196 V C 1.310 177.451 176.094 0.078 0.000 1.151 196 V CA 1.339 63.663 62.300 0.040 0.000 1.158 196 V CB -1.477 30.356 31.823 0.016 0.000 0.764 196 V HN 0.879 nan 8.190 nan 0.000 0.508 197 E N 0.470 120.721 120.200 0.086 0.000 2.474 197 E HA 0.058 4.405 4.350 -0.006 0.000 0.195 197 E C 0.267 176.962 176.600 0.158 0.000 1.039 197 E CA 0.029 56.499 56.400 0.116 0.000 0.881 197 E CB 0.118 29.886 29.700 0.112 0.000 0.970 197 E HN 0.567 nan 8.360 nan 0.000 0.486 198 D N 1.032 121.503 120.400 0.118 0.000 2.346 198 D HA -0.073 4.563 4.640 -0.006 0.000 0.267 198 D C 0.684 176.983 176.300 -0.001 0.000 1.320 198 D CA -0.287 53.729 54.000 0.027 0.000 0.951 198 D CB 0.129 40.948 40.800 0.033 0.000 1.079 198 D HN 0.078 nan 8.370 nan 0.000 0.509 199 F N 2.701 122.668 119.950 0.030 0.000 2.546 199 F HA 0.055 4.578 4.527 -0.006 0.000 0.298 199 F C 1.441 177.232 175.800 -0.014 0.000 1.120 199 F CA 0.084 58.089 58.000 0.008 0.000 1.456 199 F CB -0.620 38.389 39.000 0.016 0.000 1.088 199 F HN 0.210 nan 8.300 nan 0.000 0.572 200 N N 0.695 119.090 118.700 -0.508 0.000 2.373 200 N HA 0.153 4.890 4.740 -0.006 0.000 0.181 200 N C 1.771 177.069 175.510 -0.354 0.000 1.082 200 N CA 0.738 53.593 53.050 -0.324 0.000 0.885 200 N CB -0.103 38.178 38.487 -0.343 0.000 0.977 200 N HN 0.284 nan 8.380 nan 0.000 0.462 201 A N -0.635 121.928 122.820 -0.428 0.000 2.019 201 A HA -0.117 4.200 4.320 -0.006 0.000 0.219 201 A C 2.096 179.382 177.584 -0.495 0.000 1.164 201 A CA 2.097 53.684 52.037 -0.749 0.000 0.644 201 A CB -0.846 17.844 19.000 -0.517 0.000 0.805 201 A HN 0.497 nan 8.150 nan 0.000 0.449 202 T N -2.924 111.475 114.554 -0.258 0.000 3.015 202 T HA 0.378 4.724 4.350 -0.006 0.000 0.250 202 T C 0.644 175.273 174.700 -0.119 0.000 1.057 202 T CA -0.289 61.716 62.100 -0.159 0.000 1.066 202 T CB -0.436 68.387 68.868 -0.075 0.000 0.959 202 T HN 0.195 nan 8.240 nan 0.000 0.488 203 L N 3.623 124.784 121.223 -0.104 0.000 2.485 203 L HA 0.292 4.629 4.340 -0.006 0.000 0.275 203 L C -1.634 175.196 176.870 -0.067 0.000 1.207 203 L CA -1.734 53.072 54.840 -0.055 0.000 0.855 203 L CB -0.141 41.909 42.059 -0.015 0.000 1.114 203 L HN 0.185 nan 8.230 nan 0.000 0.485 204 P HA 0.141 nan 4.420 nan 0.000 0.274 204 P C -1.052 176.233 177.300 -0.024 0.000 1.231 204 P CA -0.460 62.619 63.100 -0.035 0.000 0.790 204 P CB 0.721 32.408 31.700 -0.022 0.000 0.951 205 K N 0.646 121.034 120.400 -0.021 0.000 2.237 205 K HA 0.391 4.708 4.320 -0.006 0.000 0.270 205 K C 0.284 176.883 176.600 -0.002 0.000 1.015 205 K CA -0.228 56.054 56.287 -0.008 0.000 0.949 205 K CB 0.544 33.040 32.500 -0.007 0.000 0.976 205 K HN 0.356 nan 8.250 nan 0.000 0.472 206 S N 1.891 117.594 115.700 0.004 0.000 2.594 206 S HA 0.475 4.942 4.470 -0.006 0.000 0.296 206 S C -1.232 173.374 174.600 0.009 0.000 1.124 206 S CA -0.913 57.291 58.200 0.007 0.000 1.011 206 S CB 0.652 63.858 63.200 0.009 0.000 1.016 206 S HN 0.474 nan 8.310 nan 0.000 0.485 207 R N 2.941 123.445 120.500 0.008 0.000 2.740 207 R HA 0.462 4.798 4.340 -0.006 0.000 0.273 207 R C -0.903 175.402 176.300 0.009 0.000 0.998 207 R CA -0.779 55.327 56.100 0.009 0.000 0.900 207 R CB 1.089 31.394 30.300 0.008 0.000 1.223 207 R HN 0.644 nan 8.270 nan 0.000 0.466 208 L N 3.435 124.664 121.223 0.010 0.000 2.467 208 L HA 0.216 4.553 4.340 -0.006 0.000 0.270 208 L C -1.397 175.478 176.870 0.008 0.000 1.205 208 L CA -1.317 53.528 54.840 0.009 0.000 0.828 208 L CB 0.179 42.244 42.059 0.010 0.000 1.101 208 L HN 0.302 nan 8.230 nan 0.000 0.479 209 P HA 0.039 nan 4.420 nan 0.000 0.271 209 P C 0.727 178.031 177.300 0.007 0.000 1.218 209 P CA -0.255 62.849 63.100 0.006 0.000 0.780 209 P CB 0.889 32.592 31.700 0.005 0.000 0.901 210 L N 1.739 122.965 121.223 0.007 0.000 2.127 210 L HA -0.221 4.115 4.340 -0.006 0.000 0.211 210 L C 2.578 179.453 176.870 0.008 0.000 1.089 210 L CA 2.127 56.972 54.840 0.007 0.000 0.757 210 L CB -0.908 41.155 42.059 0.007 0.000 0.899 210 L HN 0.476 nan 8.230 nan 0.000 0.434 211 S N -2.182 113.522 115.700 0.007 0.000 2.442 211 S HA -0.160 4.306 4.470 -0.006 0.000 0.236 211 S C 1.799 176.403 174.600 0.007 0.000 1.007 211 S CA 1.621 59.825 58.200 0.007 0.000 0.965 211 S CB -0.451 62.752 63.200 0.006 0.000 0.773 211 S HN 0.376 nan 8.310 nan 0.000 0.504 212 T N 2.607 117.165 114.554 0.008 0.000 2.953 212 T HA 0.294 4.641 4.350 -0.006 0.000 0.247 212 T C 1.748 176.454 174.700 0.010 0.000 1.029 212 T CA 0.900 63.005 62.100 0.009 0.000 1.144 212 T CB -0.279 68.594 68.868 0.008 0.000 0.870 212 T HN 0.676 nan 8.240 nan 0.000 0.446 213 I N -0.664 119.912 120.570 0.010 0.000 3.226 213 I HA 0.275 4.442 4.170 -0.006 0.000 0.277 213 I C 0.010 176.135 176.117 0.012 0.000 1.243 213 I CA 0.188 61.495 61.300 0.012 0.000 1.459 213 I CB 0.072 38.080 38.000 0.012 0.000 1.093 213 I HN -0.128 nan 8.210 nan 0.000 0.453 214 V N 1.304 121.225 119.914 0.011 0.000 2.495 214 V HA 0.395 4.511 4.120 -0.006 0.000 0.298 214 V C -0.278 175.823 176.094 0.011 0.000 1.031 214 V CA -0.313 61.995 62.300 0.012 0.000 0.871 214 V CB 1.708 33.538 31.823 0.011 0.000 0.988 214 V HN 0.199 nan 8.190 nan 0.000 0.432 215 T N 4.445 119.006 114.554 0.012 0.000 2.786 215 T HA 0.411 4.758 4.350 -0.006 0.000 0.283 215 T C -0.431 174.276 174.700 0.012 0.000 0.992 215 T CA -0.471 61.636 62.100 0.012 0.000 0.954 215 T CB 0.836 69.711 68.868 0.012 0.000 0.934 215 T HN 0.699 nan 8.240 nan 0.000 0.440 216 E N 1.810 122.016 120.200 0.011 0.000 2.197 216 E HA 0.568 4.914 4.350 -0.006 0.000 0.281 216 E C -0.667 175.939 176.600 0.010 0.000 0.995 216 E CA -0.614 55.793 56.400 0.011 0.000 0.808 216 E CB 1.137 30.843 29.700 0.009 0.000 1.093 216 E HN 0.534 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 4.457 4.460 -0.006 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