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 1q0z_1_A DATA FIRST_RESID 2 DATA SEQUENCE SERIVPSGDV ELWSDDFGDP ADPALLLVMG GNLSALGWPD EFARRLADGG DATA SEQUENCE LHVIRYDHRD TGRSTTRDFA AHPYGFGELA ADAVAVLDGW GVDRAHVVGL DATA SEQUENCE SMGATITQVI ALDHHDRLSS LTMLLGGGLD IDFDANIERV MRGEPTLDGL DATA SEQUENCE PGPQQPFLDA LALMNQPAEG RAAEVAKRVS KWRILSGTGV PFDDAEYARW DATA SEQUENCE EERAIDHAGG VLAEPYAHYS LTLPPPSRAA ELREVTVPTL VIQAEHDPIA DATA SEQUENCE PAPHGKHLAG LIPTARLAEI PGMGHALPSS VHGPLAEVIL AHTRSAA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.623 174.600 0.039 0.000 1.055 2 S CA 0.000 58.219 58.200 0.031 0.000 1.107 2 S CB 0.000 63.241 63.200 0.068 0.000 0.593 3 E N 0.272 120.452 120.200 -0.034 0.000 2.336 3 E HA 0.840 4.117 4.350 -1.788 0.000 0.267 3 E C -0.812 175.623 176.600 -0.275 0.000 0.906 3 E CA -1.300 54.982 56.400 -0.196 0.000 0.781 3 E CB 2.131 31.698 29.700 -0.221 0.000 1.261 3 E HN 0.954 nan 8.360 nan 0.000 0.436 4 R N 0.524 120.764 120.500 -0.434 0.000 2.663 4 R HA 0.469 3.736 4.340 -1.788 0.000 0.267 4 R C -1.202 174.886 176.300 -0.354 0.000 1.038 4 R CA -0.964 54.895 56.100 -0.402 0.000 0.886 4 R CB 0.913 30.863 30.300 -0.584 0.000 1.249 4 R HN 0.401 nan 8.270 nan 0.000 0.463 5 I N 3.132 123.580 120.570 -0.204 0.000 2.315 5 I HA 0.251 3.348 4.170 -1.788 0.000 0.291 5 I C 0.478 176.518 176.117 -0.128 0.000 1.006 5 I CA -0.759 60.485 61.300 -0.093 0.000 1.265 5 I CB 1.274 39.271 38.000 -0.005 0.000 1.387 5 I HN 0.575 nan 8.210 nan 0.000 0.475 6 V N 6.376 126.229 119.914 -0.102 0.000 2.581 6 V HA 0.703 3.750 4.120 -1.788 0.000 0.303 6 V C -2.540 173.516 176.094 -0.063 0.000 1.041 6 V CA -2.091 60.139 62.300 -0.116 0.000 0.907 6 V CB 1.561 33.301 31.823 -0.139 0.000 0.994 6 V HN 0.532 nan 8.190 nan 0.000 0.442 7 P HA 0.332 nan 4.420 nan 0.000 0.279 7 P C -0.455 176.818 177.300 -0.044 0.000 1.239 7 P CA -0.101 62.972 63.100 -0.045 0.000 0.789 7 P CB 1.653 33.326 31.700 -0.045 0.000 0.933 8 S N 1.831 117.512 115.700 -0.033 0.000 2.356 8 S HA 0.526 3.924 4.470 -1.788 0.000 0.171 8 S C 0.532 175.120 174.600 -0.019 0.000 1.399 8 S CA 0.377 58.558 58.200 -0.032 0.000 1.225 8 S CB -0.875 62.302 63.200 -0.039 0.000 1.271 8 S HN 0.923 nan 8.310 nan 0.000 0.427 9 G N 4.486 113.279 108.800 -0.011 0.000 2.574 9 G HA2 -0.330 2.558 3.960 -1.788 0.000 0.301 9 G HA3 -0.330 2.558 3.960 -1.788 0.000 0.301 9 G C 0.303 175.204 174.900 0.000 0.000 1.166 9 G CA 0.746 45.848 45.100 0.004 0.000 0.971 9 G HN 0.885 nan 8.290 nan 0.000 0.542 10 D N 1.007 121.410 120.400 0.005 0.000 2.368 10 D HA 0.315 3.883 4.640 -1.788 0.000 0.218 10 D C 1.148 177.412 176.300 -0.060 0.000 1.112 10 D CA 0.903 54.893 54.000 -0.017 0.000 0.834 10 D CB -0.210 40.595 40.800 0.008 0.000 0.953 10 D HN 1.304 nan 8.370 nan 0.000 0.505 11 V N -3.211 116.674 119.914 -0.049 0.000 3.019 11 V HA 0.680 3.727 4.120 -1.788 0.000 0.317 11 V C -0.599 175.483 176.094 -0.019 0.000 1.094 11 V CA -1.060 61.210 62.300 -0.049 0.000 1.000 11 V CB 2.158 33.944 31.823 -0.063 0.000 1.060 11 V HN -0.103 nan 8.190 nan 0.000 0.443 12 E N 1.764 121.965 120.200 0.002 0.000 2.199 12 E HA 0.680 3.957 4.350 -1.788 0.000 0.269 12 E C -1.502 175.142 176.600 0.072 0.000 0.899 12 E CA -0.656 55.759 56.400 0.023 0.000 0.772 12 E CB 2.357 32.072 29.700 0.025 0.000 1.155 12 E HN 0.654 nan 8.360 nan 0.000 0.408 13 L N 2.582 123.857 121.223 0.086 0.000 2.333 13 L HA 0.456 3.724 4.340 -1.788 0.000 0.280 13 L C -0.748 176.254 176.870 0.221 0.000 1.004 13 L CA -0.949 53.996 54.840 0.176 0.000 0.820 13 L CB 1.101 43.252 42.059 0.154 0.000 1.247 13 L HN 0.543 nan 8.230 nan 0.000 0.416 14 W N 4.013 125.399 121.300 0.143 0.000 2.238 14 W HA 0.452 4.331 4.660 -1.301 0.000 0.321 14 W C 0.142 176.808 176.519 0.245 0.000 1.293 14 W CA 0.271 57.716 57.345 0.167 0.000 1.204 14 W CB 1.138 30.706 29.460 0.179 0.000 1.167 14 W HN 0.590 nan 8.180 nan 0.000 0.553 15 S N 4.703 120.082 115.700 -0.535 0.000 2.541 15 S HA 0.615 4.013 4.470 -1.788 0.000 0.271 15 S C -1.252 172.879 174.600 -0.782 0.000 1.133 15 S CA -1.055 56.937 58.200 -0.347 0.000 0.876 15 S CB 2.405 65.716 63.200 0.185 0.000 1.105 15 S HN 0.578 nan 8.310 nan 0.000 0.470 16 D N -0.273 119.853 120.400 -0.457 0.000 2.592 16 D HA 0.684 4.251 4.640 -1.788 0.000 0.263 16 D C -1.549 174.606 176.300 -0.241 0.000 1.132 16 D CA -0.395 53.445 54.000 -0.267 0.000 0.996 16 D CB 1.464 42.075 40.800 -0.314 0.000 1.442 16 D HN 0.609 nan 8.370 nan 0.000 0.486 17 D N -1.534 118.662 120.400 -0.341 0.000 2.566 17 D HA 0.630 4.197 4.640 -1.788 0.000 0.254 17 D C -1.346 174.607 176.300 -0.578 0.000 1.090 17 D CA -0.551 53.179 54.000 -0.449 0.000 1.034 17 D CB 1.075 41.490 40.800 -0.642 0.000 1.434 17 D HN 0.340 nan 8.370 nan 0.000 0.509 18 F N -0.953 118.903 119.950 -0.157 0.000 2.591 18 F HA 0.640 4.086 4.527 -1.801 0.000 0.309 18 F C 0.967 176.748 175.800 -0.031 0.000 1.098 18 F CA 0.413 58.358 58.000 -0.091 0.000 0.937 18 F CB 2.231 41.142 39.000 -0.148 0.000 1.250 18 F HN 0.863 nan 8.300 nan 0.000 0.447 19 G N 1.750 110.630 108.800 0.132 0.000 2.660 19 G HA2 -0.107 2.781 3.960 -1.788 0.000 0.215 19 G HA3 -0.107 2.781 3.960 -1.788 0.000 0.215 19 G C -1.432 173.473 174.900 0.009 0.000 1.345 19 G CA -0.695 44.444 45.100 0.065 0.000 0.877 19 G HN 0.811 nan 8.290 nan 0.000 0.549 20 D N 0.790 121.163 120.400 -0.044 0.000 2.317 20 D HA 0.502 4.069 4.640 -1.788 0.000 0.252 20 D C -0.751 175.362 176.300 -0.311 0.000 1.174 20 D CA -1.989 51.936 54.000 -0.126 0.000 0.866 20 D CB 1.290 42.040 40.800 -0.083 0.000 1.127 20 D HN 0.027 nan 8.370 nan 0.000 0.467 21 P HA -0.050 nan 4.420 nan 0.000 0.226 21 P C 0.582 177.631 177.300 -0.418 0.000 1.146 21 P CA 0.773 63.320 63.100 -0.922 0.000 0.773 21 P CB 0.242 31.649 31.700 -0.489 0.000 0.772 22 A N -1.437 121.252 122.820 -0.217 0.000 2.132 22 A HA 0.006 3.253 4.320 -1.788 0.000 0.213 22 A C 0.970 178.516 177.584 -0.064 0.000 1.154 22 A CA 0.442 52.415 52.037 -0.106 0.000 0.753 22 A CB -0.556 18.398 19.000 -0.076 0.000 0.826 22 A HN 0.067 nan 8.150 nan 0.000 0.469 23 D N 0.778 121.140 120.400 -0.064 0.000 2.357 23 D HA 0.331 3.899 4.640 -1.788 0.000 0.242 23 D C -2.527 173.791 176.300 0.031 0.000 1.153 23 D CA -1.401 52.590 54.000 -0.015 0.000 0.918 23 D CB 0.264 41.055 40.800 -0.015 0.000 1.181 23 D HN 0.023 nan 8.370 nan 0.000 0.435 24 P HA 0.078 nan 4.420 nan 0.000 0.264 24 P C -0.933 176.423 177.300 0.093 0.000 1.183 24 P CA -0.043 63.104 63.100 0.079 0.000 0.763 24 P CB 0.359 32.148 31.700 0.148 0.000 0.807 25 A N 4.264 127.117 122.820 0.055 0.000 2.450 25 A HA 0.354 3.601 4.320 -1.788 0.000 0.255 25 A C -0.365 177.212 177.584 -0.012 0.000 1.096 25 A CA 0.054 52.075 52.037 -0.026 0.000 0.778 25 A CB -0.362 18.591 19.000 -0.079 0.000 1.031 25 A HN 0.594 nan 8.150 nan 0.000 0.494 26 L N 4.294 125.446 121.223 -0.117 0.000 2.372 26 L HA 0.541 3.808 4.340 -1.788 0.000 0.274 26 L C -1.403 175.329 176.870 -0.231 0.000 0.988 26 L CA -0.621 54.146 54.840 -0.123 0.000 0.833 26 L CB 1.209 43.166 42.059 -0.170 0.000 1.236 26 L HN 0.708 nan 8.230 nan 0.000 0.410 27 L N 6.039 127.155 121.223 -0.178 0.000 2.272 27 L HA 0.498 3.765 4.340 -1.788 0.000 0.289 27 L C -1.010 175.760 176.870 -0.167 0.000 1.032 27 L CA -0.132 54.602 54.840 -0.177 0.000 0.810 27 L CB 1.292 43.285 42.059 -0.109 0.000 1.205 27 L HN 0.554 nan 8.230 nan 0.000 0.422 28 L N 6.119 127.175 121.223 -0.277 0.000 2.276 28 L HA 0.498 3.765 4.340 -1.788 0.000 0.286 28 L C -0.704 176.179 176.870 0.021 0.000 1.061 28 L CA -0.707 53.844 54.840 -0.481 0.000 0.807 28 L CB 1.515 42.748 42.059 -1.376 0.000 1.177 28 L HN 0.339 nan 8.230 nan 0.000 0.429 29 V N 4.566 124.667 119.914 0.311 0.000 2.326 29 V HA 0.319 3.367 4.120 -1.788 0.000 0.281 29 V C 0.499 176.905 176.094 0.519 0.000 1.015 29 V CA -0.520 62.012 62.300 0.387 0.000 0.823 29 V CB 1.439 33.477 31.823 0.358 0.000 1.009 29 V HN 0.682 nan 8.190 nan 0.000 0.436 30 M N 2.692 122.484 119.600 0.320 0.000 2.157 30 M HA 0.411 3.819 4.480 -1.788 0.000 0.304 30 M C 1.044 177.467 176.300 0.204 0.000 1.171 30 M CA 0.424 55.743 55.300 0.032 0.000 1.157 30 M CB 1.152 33.648 32.600 -0.174 0.000 1.403 30 M HN 0.756 nan 8.290 nan 0.000 0.473 31 G N -0.227 108.603 108.800 0.049 0.000 2.553 31 G HA2 0.458 3.345 3.960 -1.788 0.000 0.278 31 G HA3 0.458 3.345 3.960 -1.788 0.000 0.278 31 G C -0.069 174.932 174.900 0.168 0.000 1.349 31 G CA -0.424 44.748 45.100 0.121 0.000 1.037 31 G HN 0.857 nan 8.290 nan 0.000 0.508 32 G N -1.534 107.343 108.800 0.128 0.000 2.340 32 G HA2 0.308 3.196 3.960 -1.788 0.000 0.245 32 G HA3 0.308 3.196 3.960 -1.788 0.000 0.245 32 G C 0.426 175.388 174.900 0.102 0.000 1.294 32 G CA 0.444 45.621 45.100 0.129 0.000 0.896 32 G HN 0.882 nan 8.290 nan 0.000 0.522 33 N N -1.216 117.527 118.700 0.071 0.000 2.741 33 N HA -0.177 3.490 4.740 -1.788 0.000 0.251 33 N C -0.407 175.106 175.510 0.004 0.000 1.112 33 N CA 0.443 53.387 53.050 -0.177 0.000 0.750 33 N CB -1.055 37.275 38.487 -0.262 0.000 1.119 33 N HN 0.458 nan 8.380 nan 0.000 0.561 34 L N 0.586 121.882 121.223 0.121 0.000 2.333 34 L HA 0.448 3.715 4.340 -1.788 0.000 0.280 34 L C 0.896 177.820 176.870 0.091 0.000 1.004 34 L CA -0.662 54.244 54.840 0.111 0.000 0.820 34 L CB 1.646 43.756 42.059 0.086 0.000 1.247 34 L HN 0.172 nan 8.230 nan 0.000 0.416 35 S N 2.247 117.982 115.700 0.058 0.000 2.633 35 S HA 0.329 3.727 4.470 -1.788 0.000 0.257 35 S C 1.466 176.057 174.600 -0.015 0.000 1.265 35 S CA 0.068 58.294 58.200 0.042 0.000 0.980 35 S CB 0.988 64.245 63.200 0.095 0.000 1.017 35 S HN 0.683 nan 8.310 nan 0.000 0.577 36 A N -0.012 122.822 122.820 0.024 0.000 1.948 36 A HA -0.031 3.216 4.320 -1.788 0.000 0.220 36 A C 2.071 179.697 177.584 0.070 0.000 1.177 36 A CA 1.329 53.431 52.037 0.109 0.000 0.636 36 A CB -1.005 18.159 19.000 0.273 0.000 0.815 36 A HN 0.736 nan 8.150 nan 0.000 0.449 37 L N -0.295 120.891 121.223 -0.062 0.000 2.610 37 L HA -0.037 3.230 4.340 -1.788 0.000 0.232 37 L C 2.386 179.196 176.870 -0.101 0.000 1.149 37 L CA 1.292 56.089 54.840 -0.072 0.000 0.872 37 L CB -1.675 40.331 42.059 -0.089 0.000 0.992 37 L HN 0.494 nan 8.230 nan 0.000 0.447 38 G N -1.128 107.591 108.800 -0.135 0.000 2.471 38 G HA2 -0.226 2.661 3.960 -1.788 0.000 0.219 38 G HA3 -0.226 2.661 3.960 -1.788 0.000 0.219 38 G C 0.170 174.771 174.900 -0.499 0.000 1.125 38 G CA -0.249 44.674 45.100 -0.295 0.000 0.775 38 G HN 0.346 nan 8.290 nan 0.000 0.548 39 W N 1.211 122.365 121.300 -0.244 0.000 2.357 39 W HA 0.458 4.034 4.660 -1.806 0.000 0.317 39 W C -2.194 174.074 176.519 -0.417 0.000 1.101 39 W CA -2.661 54.504 57.345 -0.299 0.000 1.380 39 W CB 0.819 30.171 29.460 -0.180 0.000 1.266 39 W HN -0.088 nan 8.180 nan 0.000 0.419 40 P HA -0.089 nan 4.420 nan 0.000 0.265 40 P C 0.607 177.641 177.300 -0.445 0.000 1.193 40 P CA 0.441 63.031 63.100 -0.851 0.000 0.765 40 P CB 0.926 31.611 31.700 -1.692 0.000 0.823 41 D N 2.225 122.464 120.400 -0.268 0.000 2.149 41 D HA -0.199 3.368 4.640 -1.788 0.000 0.194 41 D C 1.446 177.623 176.300 -0.205 0.000 1.001 41 D CA 1.677 55.615 54.000 -0.103 0.000 0.849 41 D CB -0.211 40.684 40.800 0.159 0.000 0.939 41 D HN 0.495 nan 8.370 nan 0.000 0.449 42 E N -0.693 119.457 120.200 -0.083 0.000 2.153 42 E HA -0.091 3.186 4.350 -1.788 0.000 0.194 42 E C 1.691 178.233 176.600 -0.098 0.000 0.988 42 E CA 0.308 56.717 56.400 0.015 0.000 0.811 42 E CB -0.283 29.565 29.700 0.246 0.000 0.746 42 E HN 0.336 nan 8.360 nan 0.000 0.466 43 F N 0.860 120.536 119.950 -0.456 0.000 2.128 43 F HA -0.008 3.442 4.527 -1.794 0.000 0.295 43 F C 2.091 177.576 175.800 -0.525 0.000 1.100 43 F CA 1.248 58.852 58.000 -0.659 0.000 1.260 43 F CB -0.567 37.820 39.000 -1.022 0.000 1.009 43 F HN 0.013 nan 8.300 nan 0.000 0.476 44 A N 0.909 123.259 122.820 -0.783 0.000 1.908 44 A HA -0.229 3.018 4.320 -1.788 0.000 0.218 44 A C 2.362 179.393 177.584 -0.923 0.000 1.181 44 A CA 1.982 53.367 52.037 -1.087 0.000 0.627 44 A CB -0.819 17.185 19.000 -1.660 0.000 0.818 44 A HN 0.477 nan 8.150 nan 0.000 0.445 45 R N -1.410 118.679 120.500 -0.685 0.000 2.081 45 R HA -0.112 3.156 4.340 -1.788 0.000 0.235 45 R C 2.487 178.629 176.300 -0.263 0.000 1.131 45 R CA 1.580 57.506 56.100 -0.290 0.000 0.960 45 R CB -0.245 30.004 30.300 -0.085 0.000 0.856 45 R HN 0.486 nan 8.270 nan 0.000 0.436 46 R N 0.817 121.127 120.500 -0.316 0.000 2.081 46 R HA -0.069 3.198 4.340 -1.788 0.000 0.235 46 R C 2.103 178.205 176.300 -0.329 0.000 1.131 46 R CA 1.183 57.132 56.100 -0.251 0.000 0.960 46 R CB -0.339 29.846 30.300 -0.193 0.000 0.856 46 R HN 0.178 nan 8.270 nan 0.000 0.436 47 L N -0.640 120.249 121.223 -0.556 0.000 2.005 47 L HA -0.118 3.150 4.340 -1.788 0.000 0.207 47 L C 2.410 179.086 176.870 -0.324 0.000 1.072 47 L CA 1.415 55.951 54.840 -0.506 0.000 0.744 47 L CB -0.534 41.086 42.059 -0.732 0.000 0.895 47 L HN 0.357 nan 8.230 nan 0.000 0.433 48 A N -0.531 122.109 122.820 -0.302 0.000 1.933 48 A HA -0.241 3.006 4.320 -1.788 0.000 0.218 48 A C 1.713 179.229 177.584 -0.113 0.000 1.175 48 A CA 1.972 53.911 52.037 -0.163 0.000 0.628 48 A CB -0.528 18.427 19.000 -0.075 0.000 0.814 48 A HN 0.384 nan 8.150 nan 0.000 0.444 49 D N -0.452 119.878 120.400 -0.117 0.000 2.378 49 D HA 0.039 3.606 4.640 -1.788 0.000 0.227 49 D C 1.674 177.926 176.300 -0.080 0.000 1.012 49 D CA 0.954 54.907 54.000 -0.078 0.000 0.905 49 D CB -0.307 40.456 40.800 -0.063 0.000 0.895 49 D HN 0.456 nan 8.370 nan 0.000 0.532 50 G N -0.627 108.110 108.800 -0.106 0.000 2.985 50 G HA2 0.291 3.179 3.960 -1.788 0.000 0.209 50 G HA3 0.291 3.179 3.960 -1.788 0.000 0.209 50 G C 1.046 175.895 174.900 -0.085 0.000 1.165 50 G CA 0.228 45.272 45.100 -0.094 0.000 0.776 50 G HN 0.371 nan 8.290 nan 0.000 0.541 51 G N -0.692 108.059 108.800 -0.081 0.000 2.186 51 G HA2 -0.122 2.765 3.960 -1.788 0.000 0.130 51 G HA3 -0.122 2.765 3.960 -1.788 0.000 0.130 51 G C -0.251 174.608 174.900 -0.068 0.000 1.031 51 G CA -0.390 44.670 45.100 -0.067 0.000 0.697 51 G HN 0.402 nan 8.290 nan 0.000 0.494 52 L N 0.054 121.233 121.223 -0.074 0.000 2.388 52 L HA 0.510 3.777 4.340 -1.788 0.000 0.264 52 L C 0.224 177.089 176.870 -0.008 0.000 0.998 52 L CA -1.154 53.649 54.840 -0.062 0.000 0.817 52 L CB 2.273 44.254 42.059 -0.130 0.000 1.338 52 L HN 0.329 nan 8.230 nan 0.000 0.414 53 H N 2.864 121.867 119.070 -0.112 0.000 2.872 53 H HA 0.352 3.836 4.556 -1.786 0.000 0.273 53 H C -1.161 174.052 175.328 -0.191 0.000 1.205 53 H CA -0.709 55.255 56.048 -0.140 0.000 1.342 53 H CB 0.825 30.505 29.762 -0.136 0.000 1.469 53 H HN 0.255 nan 8.280 nan 0.000 0.487 54 V N 7.780 127.571 119.914 -0.205 0.000 2.461 54 V HA 0.169 3.216 4.120 -1.788 0.000 0.275 54 V C 0.407 176.254 176.094 -0.411 0.000 1.047 54 V CA -0.222 61.893 62.300 -0.308 0.000 0.955 54 V CB 1.084 32.740 31.823 -0.279 0.000 0.988 54 V HN 0.642 nan 8.190 nan 0.000 0.471 55 I N 6.405 126.670 120.570 -0.508 0.000 2.436 55 I HA 0.633 3.730 4.170 -1.788 0.000 0.289 55 I C 0.046 175.992 176.117 -0.285 0.000 1.010 55 I CA -0.615 60.337 61.300 -0.580 0.000 1.098 55 I CB 1.758 39.228 38.000 -0.883 0.000 1.266 55 I HN 0.721 nan 8.210 nan 0.000 0.434 56 R N 5.120 125.554 120.500 -0.109 0.000 2.912 56 R HA 0.820 4.087 4.340 -1.788 0.000 0.262 56 R C -1.717 174.742 176.300 0.265 0.000 1.057 56 R CA -0.786 55.352 56.100 0.063 0.000 0.981 56 R CB 1.966 32.293 30.300 0.044 0.000 1.201 56 R HN 0.541 nan 8.270 nan 0.000 0.484 57 Y N -2.358 118.009 120.300 0.112 0.000 2.689 57 Y HA 0.454 3.932 4.550 -1.787 0.000 0.333 57 Y C -1.961 174.058 175.900 0.200 0.000 1.208 57 Y CA -1.652 56.558 58.100 0.185 0.000 1.055 57 Y CB 0.887 39.409 38.460 0.102 0.000 1.304 57 Y HN 0.496 nan 8.280 nan 0.000 0.455 58 D N 1.263 121.862 120.400 0.332 0.000 2.280 58 D HA 0.207 3.775 4.640 -1.788 0.000 0.243 58 D C -0.543 175.848 176.300 0.152 0.000 1.129 58 D CA -0.041 54.060 54.000 0.168 0.000 0.848 58 D CB 0.385 41.397 40.800 0.354 0.000 1.107 58 D HN 0.684 nan 8.370 nan 0.000 0.471 59 H N 0.774 119.880 119.070 0.060 0.000 3.016 59 H HA -0.018 3.467 4.556 -1.785 0.000 0.345 59 H C 0.845 176.294 175.328 0.202 0.000 1.066 59 H CA -0.072 56.095 56.048 0.197 0.000 1.390 59 H CB 0.664 30.584 29.762 0.263 0.000 1.344 59 H HN 0.287 nan 8.280 nan 0.000 0.605 60 R N 2.352 123.030 120.500 0.298 0.000 2.619 60 R HA -0.165 3.102 4.340 -1.788 0.000 0.268 60 R C -0.574 175.862 176.300 0.226 0.000 0.990 60 R CA 0.380 56.573 56.100 0.156 0.000 1.092 60 R CB 0.173 30.439 30.300 -0.057 0.000 0.935 60 R HN 0.815 nan 8.270 nan 0.000 0.415 61 D N -0.547 119.926 120.400 0.122 0.000 3.076 61 D HA -0.163 3.404 4.640 -1.788 0.000 0.218 61 D C -0.379 175.877 176.300 -0.073 0.000 1.156 61 D CA 1.980 55.995 54.000 0.026 0.000 0.921 61 D CB -1.165 39.673 40.800 0.063 0.000 1.113 61 D HN 0.895 nan 8.370 nan 0.000 0.418 62 T N -4.565 109.999 114.554 0.017 0.000 2.906 62 T HA 0.605 3.883 4.350 -1.788 0.000 0.295 62 T C 1.085 175.815 174.700 0.050 0.000 1.075 62 T CA 0.484 62.593 62.100 0.014 0.000 1.005 62 T CB 2.795 71.702 68.868 0.064 0.000 1.136 62 T HN 0.480 nan 8.240 nan 0.000 0.498 63 G N 2.346 111.168 108.800 0.037 0.000 2.660 63 G HA2 -0.340 2.548 3.960 -1.788 0.000 0.321 63 G HA3 -0.340 2.548 3.960 -1.788 0.000 0.321 63 G C 0.541 175.355 174.900 -0.144 0.000 1.246 63 G CA 0.633 45.734 45.100 0.003 0.000 1.000 63 G HN 0.986 nan 8.290 nan 0.000 0.550 64 R N 0.435 120.822 120.500 -0.188 0.000 2.468 64 R HA 0.425 3.692 4.340 -1.788 0.000 0.280 64 R C 0.614 176.948 176.300 0.058 0.000 0.963 64 R CA 0.271 56.263 56.100 -0.179 0.000 1.083 64 R CB 0.616 30.652 30.300 -0.440 0.000 1.200 64 R HN 0.279 nan 8.270 nan 0.000 0.541 65 S N 0.898 116.672 115.700 0.123 0.000 2.617 65 S HA 0.122 3.519 4.470 -1.788 0.000 0.269 65 S C 0.253 174.896 174.600 0.072 0.000 1.292 65 S CA -0.346 57.942 58.200 0.146 0.000 1.010 65 S CB 1.330 64.647 63.200 0.196 0.000 0.944 65 S HN 0.096 nan 8.310 nan 0.000 0.536 66 T N 3.495 118.080 114.554 0.052 0.000 2.765 66 T HA 0.064 3.341 4.350 -1.788 0.000 0.275 66 T C 0.041 174.749 174.700 0.015 0.000 1.007 66 T CA 0.608 62.716 62.100 0.013 0.000 1.175 66 T CB -0.287 68.569 68.868 -0.021 0.000 0.993 66 T HN 0.533 nan 8.240 nan 0.000 0.510 67 T N 5.687 120.245 114.554 0.007 0.000 2.848 67 T HA 0.658 3.935 4.350 -1.788 0.000 0.285 67 T C -0.032 174.678 174.700 0.017 0.000 0.995 67 T CA -0.792 61.314 62.100 0.010 0.000 0.970 67 T CB 1.801 70.661 68.868 -0.014 0.000 0.976 67 T HN 0.480 nan 8.240 nan 0.000 0.441 68 R N 1.000 121.528 120.500 0.046 0.000 2.710 68 R HA 0.306 3.573 4.340 -1.788 0.000 0.270 68 R C -1.721 174.653 176.300 0.124 0.000 1.021 68 R CA -0.819 55.320 56.100 0.064 0.000 0.889 68 R CB 1.733 32.056 30.300 0.040 0.000 1.243 68 R HN 0.582 nan 8.270 nan 0.000 0.464 69 D N 2.284 122.764 120.400 0.133 0.000 2.349 69 D HA -0.046 3.521 4.640 -1.788 0.000 0.266 69 D C 0.814 177.249 176.300 0.224 0.000 1.293 69 D CA 0.175 54.285 54.000 0.183 0.000 0.926 69 D CB 0.277 41.165 40.800 0.147 0.000 1.090 69 D HN 0.403 nan 8.370 nan 0.000 0.502 70 F N 4.225 124.254 119.950 0.132 0.000 2.120 70 F HA -0.266 3.185 4.527 -1.793 0.000 0.300 70 F C 2.091 177.947 175.800 0.093 0.000 1.095 70 F CA 1.994 60.058 58.000 0.108 0.000 1.249 70 F CB 0.007 39.029 39.000 0.037 0.000 0.995 70 F HN 0.497 nan 8.300 nan 0.000 0.480 71 A N 0.077 123.074 122.820 0.297 0.000 1.933 71 A HA -0.085 3.162 4.320 -1.788 0.000 0.218 71 A C 2.305 179.928 177.584 0.065 0.000 1.175 71 A CA 1.676 53.828 52.037 0.191 0.000 0.628 71 A CB -1.463 17.646 19.000 0.183 0.000 0.814 71 A HN 0.492 nan 8.150 nan 0.000 0.444 72 A N -2.621 120.245 122.820 0.076 0.000 2.066 72 A HA 0.001 3.248 4.320 -1.788 0.000 0.218 72 A C 1.224 178.845 177.584 0.061 0.000 1.157 72 A CA 1.257 53.332 52.037 0.064 0.000 0.670 72 A CB -0.243 18.811 19.000 0.090 0.000 0.804 72 A HN 0.611 nan 8.150 nan 0.000 0.453 73 H N -0.411 118.596 119.070 -0.105 0.000 2.596 73 H HA 0.254 3.739 4.556 -1.785 0.000 0.240 73 H C -3.242 171.893 175.328 -0.322 0.000 1.406 73 H CA -1.501 54.472 56.048 -0.125 0.000 1.504 73 H CB 1.069 30.812 29.762 -0.030 0.000 1.688 73 H HN 0.186 nan 8.280 nan 0.000 0.546 74 P HA 0.174 nan 4.420 nan 0.000 0.278 74 P C -0.940 176.079 177.300 -0.469 0.000 1.238 74 P CA 0.036 62.547 63.100 -0.982 0.000 0.794 74 P CB 1.231 32.600 31.700 -0.552 0.000 0.955 75 Y N -0.913 119.122 120.300 -0.441 0.000 2.644 75 Y HA 0.836 4.313 4.550 -1.789 0.000 0.338 75 Y C -0.195 175.795 175.900 0.150 0.000 1.119 75 Y CA -1.136 56.935 58.100 -0.048 0.000 1.060 75 Y CB 0.674 39.144 38.460 0.017 0.000 1.294 75 Y HN 0.605 nan 8.280 nan 0.000 0.472 76 G N -0.184 108.805 108.800 0.315 0.000 3.243 76 G HA2 0.363 3.250 3.960 -1.788 0.000 0.248 76 G HA3 0.363 3.250 3.960 -1.788 0.000 0.248 76 G C -0.936 174.073 174.900 0.182 0.000 1.267 76 G CA -0.989 44.255 45.100 0.239 0.000 0.906 76 G HN 0.584 nan 8.290 nan 0.000 0.592 77 F N 1.080 121.118 119.950 0.147 0.000 2.407 77 F HA 0.106 3.564 4.527 -1.782 0.000 0.299 77 F C 2.727 178.606 175.800 0.132 0.000 1.097 77 F CA 1.307 59.378 58.000 0.117 0.000 1.422 77 F CB -0.062 38.987 39.000 0.083 0.000 1.067 77 F HN 0.462 nan 8.300 nan 0.000 0.539 78 G N -0.146 108.824 108.800 0.284 0.000 2.446 78 G HA2 -0.263 2.625 3.960 -1.788 0.000 0.217 78 G HA3 -0.263 2.625 3.960 -1.788 0.000 0.217 78 G C 1.534 176.547 174.900 0.187 0.000 1.168 78 G CA 0.942 46.174 45.100 0.220 0.000 0.771 78 G HN 0.263 nan 8.290 nan 0.000 0.551 79 E N 0.134 120.429 120.200 0.158 0.000 2.072 79 E HA 0.033 3.310 4.350 -1.788 0.000 0.191 79 E C 2.601 179.230 176.600 0.048 0.000 0.985 79 E CA 0.389 56.845 56.400 0.092 0.000 0.801 79 E CB -0.274 29.473 29.700 0.078 0.000 0.750 79 E HN 0.409 nan 8.360 nan 0.000 0.452 80 L N 0.076 121.326 121.223 0.045 0.000 2.083 80 L HA -0.193 3.074 4.340 -1.788 0.000 0.209 80 L C 2.350 179.297 176.870 0.128 0.000 1.083 80 L CA 1.175 56.037 54.840 0.037 0.000 0.752 80 L CB -0.456 41.526 42.059 -0.128 0.000 0.899 80 L HN 0.172 nan 8.230 nan 0.000 0.433 81 A N -0.201 122.710 122.820 0.151 0.000 1.897 81 A HA -0.030 3.218 4.320 -1.788 0.000 0.215 81 A C 2.517 180.093 177.584 -0.012 0.000 1.181 81 A CA 1.314 53.442 52.037 0.151 0.000 0.620 81 A CB -0.601 18.555 19.000 0.260 0.000 0.821 81 A HN 0.358 nan 8.150 nan 0.000 0.443 82 A N 0.001 122.823 122.820 0.004 0.000 1.972 82 A HA -0.157 3.090 4.320 -1.788 0.000 0.219 82 A C 1.708 179.212 177.584 -0.133 0.000 1.169 82 A CA 1.869 53.820 52.037 -0.143 0.000 0.635 82 A CB -0.504 18.513 19.000 0.029 0.000 0.810 82 A HN 0.434 nan 8.150 nan 0.000 0.446 83 D N 0.088 120.456 120.400 -0.053 0.000 2.117 83 D HA -0.021 3.546 4.640 -1.788 0.000 0.198 83 D C 2.259 178.455 176.300 -0.174 0.000 0.982 83 D CA 1.431 55.395 54.000 -0.060 0.000 0.828 83 D CB -0.390 40.436 40.800 0.044 0.000 0.967 83 D HN 0.404 nan 8.370 nan 0.000 0.464 84 A N 0.472 123.214 122.820 -0.131 0.000 1.902 84 A HA -0.147 3.100 4.320 -1.788 0.000 0.217 84 A C 2.497 179.931 177.584 -0.251 0.000 1.181 84 A CA 1.273 53.166 52.037 -0.238 0.000 0.623 84 A CB -0.733 18.278 19.000 0.017 0.000 0.818 84 A HN 0.156 nan 8.150 nan 0.000 0.443 85 V N -0.220 119.556 119.914 -0.229 0.000 2.427 85 V HA -0.210 2.837 4.120 -1.788 0.000 0.248 85 V C 3.030 179.022 176.094 -0.171 0.000 1.051 85 V CA 1.733 63.897 62.300 -0.226 0.000 1.048 85 V CB -1.155 30.439 31.823 -0.383 0.000 0.666 85 V HN 0.615 nan 8.190 nan 0.000 0.456 86 A N -0.176 122.543 122.820 -0.168 0.000 1.978 86 A HA -0.173 3.075 4.320 -1.788 0.000 0.220 86 A C 2.387 179.899 177.584 -0.120 0.000 1.170 86 A CA 2.090 54.054 52.037 -0.123 0.000 0.636 86 A CB -0.623 18.313 19.000 -0.106 0.000 0.810 86 A HN 0.355 nan 8.150 nan 0.000 0.448 87 V N 0.135 119.935 119.914 -0.190 0.000 2.358 87 V HA -0.250 2.797 4.120 -1.788 0.000 0.246 87 V C 2.549 178.658 176.094 0.025 0.000 1.047 87 V CA 1.866 64.088 62.300 -0.130 0.000 1.035 87 V CB -0.742 30.842 31.823 -0.398 0.000 0.658 87 V HN 0.588 nan 8.190 nan 0.000 0.452 88 L N -0.243 120.943 121.223 -0.061 0.000 2.012 88 L HA -0.218 3.049 4.340 -1.788 0.000 0.210 88 L C 2.424 179.312 176.870 0.030 0.000 1.073 88 L CA 1.738 56.570 54.840 -0.013 0.000 0.748 88 L CB -0.883 41.138 42.059 -0.064 0.000 0.891 88 L HN 0.336 nan 8.230 nan 0.000 0.431 89 D N 0.282 120.673 120.400 -0.016 0.000 2.123 89 D HA -0.152 3.415 4.640 -1.788 0.000 0.196 89 D C 2.122 178.410 176.300 -0.021 0.000 0.992 89 D CA 1.602 55.590 54.000 -0.019 0.000 0.833 89 D CB -0.365 40.410 40.800 -0.042 0.000 0.954 89 D HN 0.372 nan 8.370 nan 0.000 0.455 90 G N -0.873 107.905 108.800 -0.037 0.000 2.443 90 G HA2 -0.205 2.682 3.960 -1.788 0.000 0.219 90 G HA3 -0.205 2.682 3.960 -1.788 0.000 0.219 90 G C 0.902 175.665 174.900 -0.228 0.000 1.131 90 G CA 0.124 45.139 45.100 -0.142 0.000 0.775 90 G HN 0.274 nan 8.290 nan 0.000 0.547 91 W N -0.199 121.048 121.300 -0.089 0.000 3.239 91 W HA 0.442 4.019 4.660 -1.806 0.000 0.348 91 W C 1.537 178.036 176.519 -0.034 0.000 1.183 91 W CA -0.093 57.217 57.345 -0.059 0.000 1.819 91 W CB 0.349 29.768 29.460 -0.068 0.000 1.091 91 W HN 0.262 nan 8.180 nan 0.000 0.629 92 G N 0.968 109.838 108.800 0.116 0.000 2.198 92 G HA2 -0.267 2.621 3.960 -1.788 0.000 0.260 92 G HA3 -0.267 2.621 3.960 -1.788 0.000 0.260 92 G C -0.302 174.640 174.900 0.070 0.000 1.025 92 G CA 0.126 45.266 45.100 0.067 0.000 0.769 92 G HN 0.059 nan 8.290 nan 0.000 0.507 93 V N 0.200 120.158 119.914 0.072 0.000 2.394 93 V HA 0.383 3.431 4.120 -1.788 0.000 0.282 93 V C 1.244 177.338 176.094 -0.001 0.000 1.031 93 V CA 0.410 62.731 62.300 0.035 0.000 0.881 93 V CB 1.693 33.527 31.823 0.018 0.000 0.982 93 V HN 0.374 nan 8.190 nan 0.000 0.451 94 D N 3.954 124.346 120.400 -0.012 0.000 2.110 94 D HA 0.046 3.614 4.640 -1.788 0.000 0.202 94 D C 0.831 177.107 176.300 -0.040 0.000 0.975 94 D CA 1.230 55.217 54.000 -0.021 0.000 0.839 94 D CB 0.423 41.212 40.800 -0.018 0.000 0.996 94 D HN 0.529 nan 8.370 nan 0.000 0.464 95 R N -0.646 119.814 120.500 -0.066 0.000 2.686 95 R HA 0.782 4.049 4.340 -1.788 0.000 0.283 95 R C -1.267 174.937 176.300 -0.161 0.000 0.978 95 R CA -0.841 55.194 56.100 -0.108 0.000 0.897 95 R CB 2.468 32.696 30.300 -0.120 0.000 1.192 95 R HN 0.055 nan 8.270 nan 0.000 0.457 96 A N 1.441 124.147 122.820 -0.189 0.000 2.454 96 A HA 0.495 3.743 4.320 -1.788 0.000 0.302 96 A C -1.339 176.079 177.584 -0.278 0.000 1.079 96 A CA -0.820 51.087 52.037 -0.217 0.000 0.731 96 A CB 0.854 19.771 19.000 -0.138 0.000 1.299 96 A HN 0.836 nan 8.150 nan 0.000 0.413 97 H N 0.152 119.166 119.070 -0.094 0.000 2.955 97 H HA 0.401 3.884 4.556 -1.789 0.000 0.290 97 H C -0.234 175.047 175.328 -0.079 0.000 1.047 97 H CA 0.419 56.414 56.048 -0.088 0.000 1.484 97 H CB 0.659 30.360 29.762 -0.102 0.000 1.501 97 H HN 0.328 nan 8.280 nan 0.000 0.521 98 V N 4.987 124.925 119.914 0.041 0.000 2.483 98 V HA 0.281 3.329 4.120 -1.788 0.000 0.295 98 V C -0.247 175.880 176.094 0.055 0.000 1.035 98 V CA -0.784 61.532 62.300 0.025 0.000 0.896 98 V CB 1.984 33.822 31.823 0.025 0.000 0.986 98 V HN 0.471 nan 8.190 nan 0.000 0.447 99 V N 3.274 123.210 119.914 0.036 0.000 2.376 99 V HA 0.712 3.760 4.120 -1.788 0.000 0.287 99 V C 0.489 176.683 176.094 0.166 0.000 1.015 99 V CA -0.363 61.976 62.300 0.065 0.000 0.834 99 V CB 1.612 33.414 31.823 -0.035 0.000 1.001 99 V HN 0.982 nan 8.190 nan 0.000 0.428 100 G N 4.103 113.016 108.800 0.188 0.000 2.417 100 G HA2 0.676 3.563 3.960 -1.788 0.000 0.320 100 G HA3 0.676 3.563 3.960 -1.788 0.000 0.320 100 G C -1.298 173.727 174.900 0.208 0.000 1.204 100 G CA -0.518 44.720 45.100 0.230 0.000 0.923 100 G HN 0.679 nan 8.290 nan 0.000 0.466 101 L N 3.194 124.549 121.223 0.221 0.000 2.333 101 L HA 0.632 3.899 4.340 -1.788 0.000 0.280 101 L C 0.868 177.750 176.870 0.020 0.000 1.004 101 L CA 0.166 55.044 54.840 0.064 0.000 0.820 101 L CB 1.670 43.668 42.059 -0.102 0.000 1.247 101 L HN 0.879 nan 8.230 nan 0.000 0.416 102 S N 3.483 119.176 115.700 -0.012 0.000 4.116 102 S HA -0.390 3.007 4.470 -1.788 0.000 0.623 102 S C 1.180 175.793 174.600 0.022 0.000 1.933 102 S CA 1.669 59.895 58.200 0.043 0.000 4.224 102 S CB -1.142 62.176 63.200 0.196 0.000 0.208 102 S HN 0.914 nan 8.310 nan 0.000 0.527 103 M N 1.394 121.024 119.600 0.050 0.000 2.267 103 M HA -0.033 3.374 4.480 -1.788 0.000 0.263 103 M C 1.914 178.315 176.300 0.169 0.000 1.063 103 M CA 2.290 57.643 55.300 0.089 0.000 1.090 103 M CB -0.924 31.747 32.600 0.118 0.000 1.392 103 M HN 0.678 nan 8.290 nan 0.000 0.422 104 G N -0.561 108.334 108.800 0.159 0.000 2.448 104 G HA2 -0.140 2.748 3.960 -1.788 0.000 0.219 104 G HA3 -0.140 2.748 3.960 -1.788 0.000 0.219 104 G C 1.444 176.459 174.900 0.191 0.000 1.127 104 G CA 0.809 46.040 45.100 0.219 0.000 0.766 104 G HN 0.614 nan 8.290 nan 0.000 0.552 105 A N 0.351 123.245 122.820 0.124 0.000 1.969 105 A HA 0.026 3.274 4.320 -1.788 0.000 0.218 105 A C 2.511 180.139 177.584 0.074 0.000 1.169 105 A CA 2.263 54.353 52.037 0.088 0.000 0.635 105 A CB -0.730 18.293 19.000 0.038 0.000 0.810 105 A HN 0.277 nan 8.150 nan 0.000 0.445 106 T N 0.483 115.074 114.554 0.061 0.000 2.746 106 T HA -0.101 3.177 4.350 -1.788 0.000 0.267 106 T C 1.780 176.555 174.700 0.125 0.000 1.039 106 T CA 1.513 63.613 62.100 -0.001 0.000 1.142 106 T CB -0.420 68.349 68.868 -0.165 0.000 0.866 106 T HN 0.443 nan 8.240 nan 0.000 0.444 107 I N 1.882 122.636 120.570 0.306 0.000 2.208 107 I HA -0.208 2.890 4.170 -1.788 0.000 0.245 107 I C 2.872 179.130 176.117 0.235 0.000 1.097 107 I CA 1.662 63.175 61.300 0.356 0.000 1.363 107 I CB -0.718 37.478 38.000 0.327 0.000 1.051 107 I HN 0.422 nan 8.210 nan 0.000 0.413 108 T N -2.289 112.376 114.554 0.185 0.000 3.023 108 T HA -0.100 3.177 4.350 -1.788 0.000 0.266 108 T C 1.730 176.500 174.700 0.116 0.000 1.093 108 T CA 0.589 62.777 62.100 0.148 0.000 1.129 108 T CB -0.214 68.733 68.868 0.132 0.000 0.899 108 T HN 0.373 nan 8.240 nan 0.000 0.491 109 Q N 0.618 120.477 119.800 0.097 0.000 2.084 109 Q HA -0.036 3.231 4.340 -1.788 0.000 0.202 109 Q C 2.534 178.589 176.000 0.091 0.000 0.978 109 Q CA 1.448 57.294 55.803 0.073 0.000 0.844 109 Q CB -0.403 28.356 28.738 0.036 0.000 0.898 109 Q HN 0.438 nan 8.270 nan 0.000 0.426 110 V N 0.933 120.919 119.914 0.120 0.000 2.358 110 V HA -0.259 2.789 4.120 -1.788 0.000 0.246 110 V C 2.110 178.315 176.094 0.186 0.000 1.047 110 V CA 1.507 63.894 62.300 0.146 0.000 1.035 110 V CB -0.475 31.468 31.823 0.199 0.000 0.658 110 V HN 0.365 nan 8.190 nan 0.000 0.452 111 I N 0.697 121.398 120.570 0.219 0.000 2.208 111 I HA -0.290 2.807 4.170 -1.788 0.000 0.245 111 I C 2.635 178.862 176.117 0.184 0.000 1.097 111 I CA 1.680 63.136 61.300 0.261 0.000 1.363 111 I CB -0.564 37.536 38.000 0.167 0.000 1.051 111 I HN 0.309 nan 8.210 nan 0.000 0.413 112 A N 0.484 123.380 122.820 0.127 0.000 1.969 112 A HA -0.097 3.151 4.320 -1.788 0.000 0.218 112 A C 2.279 179.971 177.584 0.180 0.000 1.169 112 A CA 1.252 53.356 52.037 0.113 0.000 0.635 112 A CB -0.548 18.508 19.000 0.093 0.000 0.810 112 A HN 0.394 nan 8.150 nan 0.000 0.445 113 L N -1.232 120.063 121.223 0.120 0.000 2.127 113 L HA -0.025 3.243 4.340 -1.788 0.000 0.203 113 L C 1.264 178.148 176.870 0.023 0.000 1.080 113 L CA 1.149 56.034 54.840 0.075 0.000 0.768 113 L CB -0.201 41.886 42.059 0.046 0.000 0.924 113 L HN 0.251 nan 8.230 nan 0.000 0.444 114 D N -2.348 118.032 120.400 -0.034 0.000 2.449 114 D HA 0.058 3.625 4.640 -1.788 0.000 0.210 114 D C 0.332 176.331 176.300 -0.501 0.000 1.094 114 D CA 0.454 54.303 54.000 -0.253 0.000 0.846 114 D CB 0.441 41.036 40.800 -0.341 0.000 1.003 114 D HN 0.348 nan 8.370 nan 0.000 0.504 115 H N -1.428 117.692 119.070 0.083 0.000 2.790 115 H HA 0.181 3.666 4.556 -1.785 0.000 0.232 115 H C 0.770 176.144 175.328 0.076 0.000 1.313 115 H CA -0.146 55.942 56.048 0.067 0.000 1.011 115 H CB 0.118 29.905 29.762 0.043 0.000 2.105 115 H HN 0.034 nan 8.280 nan 0.000 0.580 116 H N 1.528 120.637 119.070 0.066 0.000 2.456 116 H HA -0.143 3.341 4.556 -1.787 0.000 0.296 116 H C 1.774 177.122 175.328 0.034 0.000 1.079 116 H CA 1.960 58.035 56.048 0.045 0.000 1.322 116 H CB 0.459 30.233 29.762 0.019 0.000 1.388 116 H HN 0.566 nan 8.280 nan 0.000 0.538 117 D N -0.181 120.332 120.400 0.189 0.000 2.350 117 D HA -0.131 3.436 4.640 -1.788 0.000 0.216 117 D C 1.056 177.381 176.300 0.042 0.000 0.968 117 D CA 0.460 54.530 54.000 0.118 0.000 0.894 117 D CB -0.079 40.778 40.800 0.094 0.000 0.909 117 D HN 0.331 nan 8.370 nan 0.000 0.520 118 R N 0.075 120.590 120.500 0.025 0.000 2.393 118 R HA 0.357 3.624 4.340 -1.788 0.000 0.244 118 R C 0.205 176.460 176.300 -0.074 0.000 0.920 118 R CA -0.226 55.864 56.100 -0.016 0.000 1.076 118 R CB 0.472 30.775 30.300 0.006 0.000 1.119 118 R HN 0.265 nan 8.270 nan 0.000 0.524 119 L N 0.187 121.339 121.223 -0.118 0.000 2.322 119 L HA 0.316 3.584 4.340 -1.788 0.000 0.281 119 L C 0.841 177.593 176.870 -0.197 0.000 1.014 119 L CA -0.302 54.433 54.840 -0.174 0.000 0.815 119 L CB 2.213 44.127 42.059 -0.242 0.000 1.247 119 L HN -0.057 nan 8.230 nan 0.000 0.421 120 S N 0.507 116.052 115.700 -0.257 0.000 2.427 120 S HA 0.075 3.472 4.470 -1.788 0.000 0.224 120 S C 0.490 174.970 174.600 -0.200 0.000 1.047 120 S CA 0.457 58.466 58.200 -0.317 0.000 0.953 120 S CB 0.318 63.079 63.200 -0.732 0.000 0.824 120 S HN 0.812 nan 8.310 nan 0.000 0.502 121 S N -0.141 115.479 115.700 -0.134 0.000 2.611 121 S HA 0.695 4.092 4.470 -1.788 0.000 0.268 121 S C -1.900 172.739 174.600 0.066 0.000 1.156 121 S CA -0.923 57.280 58.200 0.005 0.000 0.817 121 S CB 1.443 64.658 63.200 0.024 0.000 1.122 121 S HN 0.123 nan 8.310 nan 0.000 0.466 122 L N 1.051 122.373 121.223 0.166 0.000 2.410 122 L HA 0.853 4.120 4.340 -1.788 0.000 0.270 122 L C -1.005 175.984 176.870 0.198 0.000 0.983 122 L CA 0.258 55.183 54.840 0.142 0.000 0.822 122 L CB 1.971 44.077 42.059 0.079 0.000 1.285 122 L HN 0.981 nan 8.230 nan 0.000 0.409 123 T N 5.967 120.599 114.554 0.130 0.000 2.848 123 T HA 0.706 3.984 4.350 -1.788 0.000 0.285 123 T C -0.595 174.142 174.700 0.061 0.000 0.995 123 T CA -0.371 61.770 62.100 0.068 0.000 0.970 123 T CB 1.316 70.236 68.868 0.087 0.000 0.976 123 T HN 0.563 nan 8.240 nan 0.000 0.441 124 M N 4.064 123.682 119.600 0.030 0.000 2.393 124 M HA 0.702 4.110 4.480 -1.788 0.000 0.299 124 M C -1.204 175.107 176.300 0.019 0.000 1.103 124 M CA -0.907 54.418 55.300 0.042 0.000 0.910 124 M CB 2.330 34.950 32.600 0.034 0.000 1.659 124 M HN 0.579 nan 8.290 nan 0.000 0.445 125 L N 0.075 121.310 121.223 0.021 0.000 2.469 125 L HA 0.687 3.954 4.340 -1.788 0.000 0.256 125 L C -0.181 176.650 176.870 -0.066 0.000 1.006 125 L CA -1.168 53.661 54.840 -0.019 0.000 0.832 125 L CB 1.920 43.968 42.059 -0.019 0.000 1.421 125 L HN 0.823 nan 8.230 nan 0.000 0.410 126 L N -0.223 120.933 121.223 -0.111 0.000 4.179 126 L HA -0.206 3.061 4.340 -1.788 0.000 0.418 126 L C 0.515 177.339 176.870 -0.078 0.000 1.168 126 L CA 0.842 55.558 54.840 -0.206 0.000 0.972 126 L CB -2.329 39.401 42.059 -0.547 0.000 2.005 126 L HN 1.103 nan 8.230 nan 0.000 0.935 127 G N -1.313 107.454 108.800 -0.056 0.000 3.105 127 G HA2 0.834 3.721 3.960 -1.788 0.000 0.277 127 G HA3 0.834 3.721 3.960 -1.788 0.000 0.277 127 G C -0.284 174.574 174.900 -0.070 0.000 1.375 127 G CA -0.002 45.051 45.100 -0.078 0.000 0.962 127 G HN 0.272 nan 8.290 nan 0.000 0.541 128 G N -2.113 106.643 108.800 -0.074 0.000 2.687 128 G HA2 0.661 3.548 3.960 -1.788 0.000 0.291 128 G HA3 0.661 3.548 3.960 -1.788 0.000 0.291 128 G C -0.141 174.799 174.900 0.067 0.000 1.420 128 G CA 0.139 45.267 45.100 0.046 0.000 0.796 128 G HN 1.110 nan 8.290 nan 0.000 0.485 129 G N -1.103 107.805 108.800 0.181 0.000 2.594 129 G HA2 0.405 3.292 3.960 -1.788 0.000 0.243 129 G HA3 0.405 3.292 3.960 -1.788 0.000 0.243 129 G C 1.133 176.079 174.900 0.076 0.000 1.229 129 G CA -0.627 44.547 45.100 0.123 0.000 0.843 129 G HN 0.563 nan 8.290 nan 0.000 0.578 130 L N 0.550 121.789 121.223 0.027 0.000 2.265 130 L HA -0.072 3.195 4.340 -1.788 0.000 0.215 130 L C 2.135 179.021 176.870 0.028 0.000 1.117 130 L CA 1.272 56.106 54.840 -0.008 0.000 0.782 130 L CB -0.225 41.822 42.059 -0.021 0.000 0.914 130 L HN 0.695 nan 8.230 nan 0.000 0.441 131 D N -0.421 120.030 120.400 0.085 0.000 2.349 131 D HA -0.048 3.519 4.640 -1.788 0.000 0.224 131 D C 0.692 177.050 176.300 0.097 0.000 1.029 131 D CA 0.178 54.235 54.000 0.095 0.000 0.879 131 D CB 0.007 40.885 40.800 0.129 0.000 0.906 131 D HN 0.073 nan 8.370 nan 0.000 0.528 132 I N 1.897 122.538 120.570 0.118 0.000 2.301 132 I HA 0.093 3.190 4.170 -1.788 0.000 0.292 132 I C 0.285 176.476 176.117 0.123 0.000 1.046 132 I CA -0.745 60.637 61.300 0.137 0.000 1.282 132 I CB 0.639 38.769 38.000 0.217 0.000 1.409 132 I HN -0.182 nan 8.210 nan 0.000 0.484 133 D N 5.744 126.206 120.400 0.103 0.000 2.671 133 D HA -0.035 3.532 4.640 -1.788 0.000 0.228 133 D C 1.166 177.537 176.300 0.118 0.000 1.102 133 D CA -0.055 53.997 54.000 0.087 0.000 1.044 133 D CB -0.160 40.668 40.800 0.047 0.000 1.113 133 D HN 0.376 nan 8.370 nan 0.000 0.480 134 F N 1.591 121.532 119.950 -0.015 0.000 2.091 134 F HA -0.233 3.221 4.527 -1.788 0.000 0.299 134 F C 1.649 177.443 175.800 -0.010 0.000 1.103 134 F CA 1.587 59.569 58.000 -0.031 0.000 1.228 134 F CB 0.182 39.150 39.000 -0.052 0.000 0.984 134 F HN 0.168 nan 8.300 nan 0.000 0.477 135 D N 0.283 120.659 120.400 -0.041 0.000 2.097 135 D HA -0.138 3.429 4.640 -1.788 0.000 0.195 135 D C 2.402 178.626 176.300 -0.127 0.000 0.989 135 D CA 1.568 55.493 54.000 -0.124 0.000 0.827 135 D CB -0.818 39.999 40.800 0.029 0.000 0.966 135 D HN 0.367 nan 8.370 nan 0.000 0.456 136 A N 1.074 123.860 122.820 -0.058 0.000 1.978 136 A HA -0.199 3.048 4.320 -1.788 0.000 0.220 136 A C 1.946 179.486 177.584 -0.074 0.000 1.170 136 A CA 1.378 53.388 52.037 -0.047 0.000 0.636 136 A CB -0.420 18.573 19.000 -0.013 0.000 0.810 136 A HN 0.111 nan 8.150 nan 0.000 0.448 137 N N -0.110 118.527 118.700 -0.105 0.000 2.331 137 N HA -0.011 3.656 4.740 -1.788 0.000 0.180 137 N C 1.517 176.933 175.510 -0.157 0.000 1.019 137 N CA 1.025 54.012 53.050 -0.104 0.000 0.881 137 N CB -0.368 38.080 38.487 -0.065 0.000 0.972 137 N HN 0.581 nan 8.380 nan 0.000 0.435 138 I N 0.964 121.377 120.570 -0.261 0.000 2.252 138 I HA -0.218 2.880 4.170 -1.788 0.000 0.245 138 I C 2.347 178.409 176.117 -0.091 0.000 1.102 138 I CA 1.019 62.203 61.300 -0.193 0.000 1.385 138 I CB -0.134 37.730 38.000 -0.227 0.000 1.064 138 I HN 0.181 nan 8.210 nan 0.000 0.414 139 E N 1.012 121.159 120.200 -0.088 0.000 2.085 139 E HA -0.248 3.029 4.350 -1.788 0.000 0.194 139 E C 2.369 178.943 176.600 -0.044 0.000 0.994 139 E CA 1.278 57.644 56.400 -0.056 0.000 0.801 139 E CB 0.103 29.773 29.700 -0.049 0.000 0.743 139 E HN 0.343 nan 8.360 nan 0.000 0.453 140 R N -0.118 120.355 120.500 -0.045 0.000 2.066 140 R HA -0.120 3.147 4.340 -1.788 0.000 0.232 140 R C 2.644 178.930 176.300 -0.025 0.000 1.131 140 R CA 1.479 57.561 56.100 -0.030 0.000 0.955 140 R CB -0.426 29.859 30.300 -0.026 0.000 0.851 140 R HN 0.244 nan 8.270 nan 0.000 0.432 141 V N -1.176 118.722 119.914 -0.026 0.000 2.392 141 V HA -0.243 2.804 4.120 -1.788 0.000 0.249 141 V C 2.053 178.140 176.094 -0.012 0.000 1.059 141 V CA 1.772 64.064 62.300 -0.012 0.000 1.051 141 V CB -0.625 31.196 31.823 -0.003 0.000 0.658 141 V HN 0.247 nan 8.190 nan 0.000 0.455 142 M N -0.170 119.419 119.600 -0.019 0.000 2.229 142 M HA -0.040 3.368 4.480 -1.788 0.000 0.264 142 M C 2.311 178.598 176.300 -0.023 0.000 1.063 142 M CA 1.736 57.023 55.300 -0.022 0.000 1.114 142 M CB -0.280 32.301 32.600 -0.032 0.000 1.387 142 M HN 0.273 nan 8.290 nan 0.000 0.420 143 R N -0.195 120.292 120.500 -0.022 0.000 2.359 143 R HA 0.159 3.426 4.340 -1.788 0.000 0.231 143 R C 0.981 177.271 176.300 -0.016 0.000 0.913 143 R CA 0.415 56.504 56.100 -0.020 0.000 1.075 143 R CB 0.236 30.524 30.300 -0.020 0.000 1.087 143 R HN 0.546 nan 8.270 nan 0.000 0.515 144 G N 1.262 110.054 108.800 -0.014 0.000 2.143 144 G HA2 -0.244 2.643 3.960 -1.788 0.000 0.248 144 G HA3 -0.244 2.643 3.960 -1.788 0.000 0.248 144 G C -0.214 174.680 174.900 -0.009 0.000 0.991 144 G CA -0.024 45.070 45.100 -0.010 0.000 0.689 144 G HN 0.221 nan 8.290 nan 0.000 0.522 145 E N 0.915 121.108 120.200 -0.011 0.000 2.313 145 E HA 0.446 3.723 4.350 -1.788 0.000 0.272 145 E C -1.916 174.678 176.600 -0.009 0.000 1.038 145 E CA -1.773 54.621 56.400 -0.010 0.000 0.863 145 E CB 1.221 30.914 29.700 -0.012 0.000 1.060 145 E HN 0.284 nan 8.360 nan 0.000 0.402 146 P HA 0.048 nan 4.420 nan 0.000 0.274 146 P C -0.203 177.093 177.300 -0.007 0.000 1.237 146 P CA -0.330 62.766 63.100 -0.007 0.000 0.793 146 P CB 0.292 31.987 31.700 -0.008 0.000 0.977 147 T N -1.042 113.509 114.554 -0.005 0.000 2.913 147 T HA 0.202 3.479 4.350 -1.788 0.000 0.297 147 T C 1.486 176.180 174.700 -0.010 0.000 1.029 147 T CA -0.624 61.475 62.100 -0.002 0.000 1.104 147 T CB 0.078 68.953 68.868 0.012 0.000 0.964 147 T HN 0.235 nan 8.240 nan 0.000 0.532 148 L N 1.328 122.546 121.223 -0.007 0.000 2.313 148 L HA 0.048 3.316 4.340 -1.788 0.000 0.214 148 L C 2.144 179.001 176.870 -0.022 0.000 1.119 148 L CA 1.166 55.999 54.840 -0.011 0.000 0.809 148 L CB -0.661 41.396 42.059 -0.004 0.000 0.933 148 L HN 0.821 nan 8.230 nan 0.000 0.449 149 D N -0.883 119.498 120.400 -0.032 0.000 2.323 149 D HA -0.005 3.562 4.640 -1.788 0.000 0.209 149 D C 1.611 177.846 176.300 -0.109 0.000 0.973 149 D CA 0.855 54.810 54.000 -0.076 0.000 0.874 149 D CB 0.043 40.785 40.800 -0.097 0.000 0.930 149 D HN 0.196 nan 8.370 nan 0.000 0.521 150 G N -0.284 108.470 108.800 -0.077 0.000 2.179 150 G HA2 -0.270 2.618 3.960 -1.788 0.000 0.260 150 G HA3 -0.270 2.618 3.960 -1.788 0.000 0.260 150 G C 0.110 174.948 174.900 -0.103 0.000 0.977 150 G CA 0.417 45.471 45.100 -0.076 0.000 0.641 150 G HN 0.385 nan 8.290 nan 0.000 0.533 151 L N 0.856 121.985 121.223 -0.156 0.000 2.399 151 L HA 0.485 3.752 4.340 -1.788 0.000 0.265 151 L C -1.815 175.022 176.870 -0.056 0.000 1.089 151 L CA -2.365 52.348 54.840 -0.213 0.000 0.802 151 L CB 0.755 42.475 42.059 -0.565 0.000 1.180 151 L HN -0.154 nan 8.230 nan 0.000 0.454 152 P HA 0.023 nan 4.420 nan 0.000 0.265 152 P C -0.100 177.319 177.300 0.199 0.000 1.193 152 P CA 0.020 63.179 63.100 0.097 0.000 0.765 152 P CB 0.494 32.260 31.700 0.110 0.000 0.823 153 G N 3.903 112.770 108.800 0.112 0.000 2.588 153 G HA2 0.403 3.290 3.960 -1.788 0.000 0.281 153 G HA3 0.403 3.290 3.960 -1.788 0.000 0.281 153 G C -2.593 172.336 174.900 0.050 0.000 1.236 153 G CA -1.539 43.610 45.100 0.081 0.000 0.969 153 G HN 0.291 nan 8.290 nan 0.000 0.504 154 P HA 0.061 nan 4.420 nan 0.000 0.265 154 P C -0.224 177.112 177.300 0.060 0.000 1.187 154 P CA 0.208 63.281 63.100 -0.044 0.000 0.766 154 P CB 0.597 32.158 31.700 -0.233 0.000 0.820 155 Q N 1.592 121.447 119.800 0.092 0.000 2.207 155 Q HA 0.163 3.430 4.340 -1.788 0.000 0.237 155 Q C 1.126 177.190 176.000 0.108 0.000 0.998 155 Q CA -0.643 55.213 55.803 0.088 0.000 0.951 155 Q CB 0.277 29.059 28.738 0.073 0.000 1.213 155 Q HN 0.271 nan 8.270 nan 0.000 0.499 156 Q N 0.635 120.472 119.800 0.061 0.000 2.112 156 Q HA -0.119 3.148 4.340 -1.788 0.000 0.206 156 Q C -1.065 174.952 176.000 0.029 0.000 0.987 156 Q CA 2.343 58.166 55.803 0.034 0.000 0.858 156 Q CB -1.338 27.404 28.738 0.007 0.000 0.905 156 Q HN 0.371 nan 8.270 nan 0.000 0.420 157 P HA -0.135 nan 4.420 nan 0.000 0.216 157 P C 0.863 178.190 177.300 0.044 0.000 1.150 157 P CA 1.020 64.134 63.100 0.024 0.000 0.837 157 P CB -0.262 31.461 31.700 0.039 0.000 0.786 158 F N 0.366 120.288 119.950 -0.048 0.000 2.102 158 F HA -0.154 3.299 4.527 -1.791 0.000 0.298 158 F C 1.919 177.677 175.800 -0.071 0.000 1.105 158 F CA 1.460 59.423 58.000 -0.062 0.000 1.239 158 F CB -1.001 37.975 39.000 -0.039 0.000 0.991 158 F HN -0.255 nan 8.300 nan 0.000 0.474 159 L N -0.133 121.003 121.223 -0.144 0.000 2.046 159 L HA -0.212 3.055 4.340 -1.788 0.000 0.208 159 L C 2.165 178.894 176.870 -0.235 0.000 1.077 159 L CA 1.452 56.145 54.840 -0.244 0.000 0.747 159 L CB -0.949 41.062 42.059 -0.080 0.000 0.896 159 L HN 0.080 nan 8.230 nan 0.000 0.432 160 D N 0.411 120.718 120.400 -0.156 0.000 2.117 160 D HA -0.154 3.413 4.640 -1.788 0.000 0.197 160 D C 2.248 178.436 176.300 -0.187 0.000 0.987 160 D CA 1.520 55.435 54.000 -0.142 0.000 0.829 160 D CB -0.032 40.707 40.800 -0.101 0.000 0.961 160 D HN 0.298 nan 8.370 nan 0.000 0.460 161 A N 0.598 123.283 122.820 -0.225 0.000 1.902 161 A HA -0.119 3.129 4.320 -1.788 0.000 0.217 161 A C 2.378 179.779 177.584 -0.306 0.000 1.181 161 A CA 0.888 52.769 52.037 -0.261 0.000 0.623 161 A CB -0.737 18.109 19.000 -0.256 0.000 0.818 161 A HN 0.217 nan 8.150 nan 0.000 0.443 162 L N -0.954 120.026 121.223 -0.404 0.000 2.093 162 L HA -0.173 3.094 4.340 -1.788 0.000 0.208 162 L C 3.046 179.760 176.870 -0.260 0.000 1.085 162 L CA 0.982 55.596 54.840 -0.376 0.000 0.755 162 L CB -0.517 41.252 42.059 -0.482 0.000 0.904 162 L HN 0.448 nan 8.230 nan 0.000 0.435 163 A N -0.208 122.477 122.820 -0.224 0.000 1.930 163 A HA -0.136 3.111 4.320 -1.788 0.000 0.217 163 A C 2.179 179.676 177.584 -0.145 0.000 1.175 163 A CA 1.161 53.099 52.037 -0.166 0.000 0.627 163 A CB -0.456 18.460 19.000 -0.140 0.000 0.815 163 A HN 0.261 nan 8.150 nan 0.000 0.443 164 L N -0.955 120.176 121.223 -0.153 0.000 2.046 164 L HA -0.137 3.131 4.340 -1.788 0.000 0.208 164 L C 2.716 179.508 176.870 -0.130 0.000 1.077 164 L CA 1.820 56.579 54.840 -0.134 0.000 0.747 164 L CB -0.426 41.543 42.059 -0.150 0.000 0.896 164 L HN 0.378 nan 8.230 nan 0.000 0.432 165 M N -0.954 118.554 119.600 -0.154 0.000 2.279 165 M HA -0.179 3.228 4.480 -1.788 0.000 0.264 165 M C 1.557 177.787 176.300 -0.117 0.000 1.062 165 M CA 1.202 56.422 55.300 -0.133 0.000 1.099 165 M CB -0.352 32.160 32.600 -0.147 0.000 1.394 165 M HN 0.278 nan 8.290 nan 0.000 0.426 166 N N 0.216 118.839 118.700 -0.130 0.000 2.457 166 N HA -0.012 3.656 4.740 -1.788 0.000 0.180 166 N C 0.134 175.589 175.510 -0.092 0.000 1.050 166 N CA 0.513 53.493 53.050 -0.118 0.000 0.906 166 N CB 0.056 38.467 38.487 -0.127 0.000 0.968 166 N HN 0.546 nan 8.380 nan 0.000 0.445 167 Q N 1.418 121.167 119.800 -0.085 0.000 2.299 167 Q HA 0.276 3.544 4.340 -1.788 0.000 0.246 167 Q C -2.229 173.738 176.000 -0.055 0.000 0.935 167 Q CA -1.511 54.252 55.803 -0.067 0.000 0.887 167 Q CB 0.679 29.377 28.738 -0.066 0.000 1.223 167 Q HN 0.132 nan 8.270 nan 0.000 0.439 168 P HA 0.302 nan 4.420 nan 0.000 0.288 168 P C -1.682 175.603 177.300 -0.025 0.000 1.267 168 P CA -0.439 62.641 63.100 -0.034 0.000 0.815 168 P CB 1.270 32.951 31.700 -0.031 0.000 0.989 169 A N 2.541 125.351 122.820 -0.016 0.000 2.335 169 A HA 0.464 3.711 4.320 -1.788 0.000 0.304 169 A C -0.492 177.092 177.584 0.000 0.000 1.118 169 A CA -0.610 51.424 52.037 -0.006 0.000 0.757 169 A CB 0.969 19.969 19.000 -0.000 0.000 1.188 169 A HN 0.511 nan 8.150 nan 0.000 0.460 170 E N 1.512 121.713 120.200 0.002 0.000 2.113 170 E HA 0.548 3.825 4.350 -1.788 0.000 0.273 170 E C 0.291 176.896 176.600 0.010 0.000 0.924 170 E CA 0.101 56.504 56.400 0.004 0.000 0.764 170 E CB 1.652 31.353 29.700 0.001 0.000 1.104 170 E HN 1.513 nan 8.360 nan 0.000 0.406 171 G N 2.110 110.918 108.800 0.014 0.000 2.699 171 G HA2 -0.266 2.621 3.960 -1.788 0.000 0.686 171 G HA3 -0.266 2.621 3.960 -1.788 0.000 0.686 171 G C 0.290 175.205 174.900 0.025 0.000 1.301 171 G CA -0.174 44.937 45.100 0.018 0.000 0.816 171 G HN 0.638 nan 8.290 nan 0.000 0.595 172 R N 0.667 121.184 120.500 0.028 0.000 2.073 172 R HA 0.027 3.294 4.340 -1.788 0.000 0.234 172 R C 3.124 179.449 176.300 0.041 0.000 1.134 172 R CA 2.626 58.748 56.100 0.037 0.000 0.952 172 R CB -0.534 29.788 30.300 0.036 0.000 0.850 172 R HN 1.192 nan 8.270 nan 0.000 0.433 173 A N 0.643 123.483 122.820 0.034 0.000 1.908 173 A HA -0.147 3.101 4.320 -1.788 0.000 0.218 173 A C 2.341 179.946 177.584 0.036 0.000 1.181 173 A CA 1.845 53.903 52.037 0.035 0.000 0.627 173 A CB -0.802 18.214 19.000 0.026 0.000 0.818 173 A HN 0.553 nan 8.150 nan 0.000 0.445 174 A N -0.512 122.324 122.820 0.028 0.000 1.898 174 A HA -0.096 3.151 4.320 -1.788 0.000 0.216 174 A C 1.969 179.570 177.584 0.028 0.000 1.181 174 A CA 2.066 54.117 52.037 0.023 0.000 0.620 174 A CB -0.463 18.545 19.000 0.013 0.000 0.819 174 A HN 0.540 nan 8.150 nan 0.000 0.442 175 E N 0.130 120.352 120.200 0.035 0.000 2.038 175 E HA -0.135 3.142 4.350 -1.788 0.000 0.195 175 E C 1.850 178.491 176.600 0.067 0.000 1.000 175 E CA 1.764 58.191 56.400 0.045 0.000 0.803 175 E CB -0.518 29.212 29.700 0.050 0.000 0.750 175 E HN 0.226 nan 8.360 nan 0.000 0.448 176 V N 1.059 121.021 119.914 0.081 0.000 2.255 176 V HA -0.313 2.734 4.120 -1.788 0.000 0.247 176 V C 2.439 178.602 176.094 0.114 0.000 1.051 176 V CA 2.078 64.447 62.300 0.114 0.000 1.018 176 V CB -1.201 30.683 31.823 0.102 0.000 0.641 176 V HN 0.488 nan 8.190 nan 0.000 0.445 177 A N -0.235 122.633 122.820 0.080 0.000 1.927 177 A HA -0.356 2.892 4.320 -1.788 0.000 0.220 177 A C 2.341 179.957 177.584 0.053 0.000 1.185 177 A CA 2.628 54.706 52.037 0.068 0.000 0.639 177 A CB -0.609 18.417 19.000 0.043 0.000 0.820 177 A HN 0.579 nan 8.150 nan 0.000 0.451 178 K N -0.604 119.815 120.400 0.032 0.000 2.026 178 K HA -0.171 3.076 4.320 -1.788 0.000 0.208 178 K C 2.317 178.905 176.600 -0.020 0.000 1.048 178 K CA 1.550 57.834 56.287 -0.004 0.000 0.929 178 K CB -0.198 32.294 32.500 -0.012 0.000 0.713 178 K HN 0.473 nan 8.250 nan 0.000 0.439 179 R N 0.092 120.610 120.500 0.029 0.000 2.081 179 R HA -0.085 3.182 4.340 -1.788 0.000 0.235 179 R C 2.318 178.663 176.300 0.076 0.000 1.131 179 R CA 1.400 57.513 56.100 0.021 0.000 0.960 179 R CB -0.331 30.077 30.300 0.181 0.000 0.856 179 R HN 0.066 nan 8.270 nan 0.000 0.436 180 V N 1.228 121.276 119.914 0.223 0.000 2.343 180 V HA -0.269 2.778 4.120 -1.788 0.000 0.247 180 V C 2.521 178.702 176.094 0.146 0.000 1.051 180 V CA 2.172 64.664 62.300 0.320 0.000 1.036 180 V CB -0.538 31.469 31.823 0.307 0.000 0.654 180 V HN 0.488 nan 8.190 nan 0.000 0.451 181 S N 0.480 116.198 115.700 0.029 0.000 2.382 181 S HA -0.310 3.087 4.470 -1.788 0.000 0.228 181 S C 2.025 176.531 174.600 -0.157 0.000 1.027 181 S CA 1.885 60.046 58.200 -0.064 0.000 0.991 181 S CB -0.476 62.689 63.200 -0.057 0.000 0.823 181 S HN 0.681 nan 8.310 nan 0.000 0.469 182 K N 0.333 120.604 120.400 -0.215 0.000 2.026 182 K HA -0.137 3.110 4.320 -1.788 0.000 0.208 182 K C 1.876 178.258 176.600 -0.362 0.000 1.048 182 K CA 1.597 57.671 56.287 -0.354 0.000 0.929 182 K CB -0.437 31.742 32.500 -0.534 0.000 0.713 182 K HN 0.606 nan 8.250 nan 0.000 0.439 183 W N 0.931 122.131 121.300 -0.166 0.000 2.388 183 W HA -0.034 3.546 4.660 -1.799 0.000 0.294 183 W C 2.576 178.810 176.519 -0.475 0.000 1.212 183 W CA 0.742 57.930 57.345 -0.263 0.000 1.271 183 W CB -0.049 29.098 29.460 -0.521 0.000 1.126 183 W HN 0.172 nan 8.180 nan 0.000 0.535 184 R N 0.855 121.024 120.500 -0.552 0.000 2.081 184 R HA -0.162 3.106 4.340 -1.788 0.000 0.235 184 R C 1.929 177.908 176.300 -0.536 0.000 1.131 184 R CA 1.822 57.217 56.100 -1.175 0.000 0.960 184 R CB -0.622 29.153 30.300 -0.875 0.000 0.856 184 R HN 0.179 nan 8.270 nan 0.000 0.436 185 I N 0.743 121.131 120.570 -0.303 0.000 2.163 185 I HA -0.339 2.758 4.170 -1.788 0.000 0.243 185 I C 2.157 178.218 176.117 -0.094 0.000 1.085 185 I CA 1.420 62.616 61.300 -0.173 0.000 1.347 185 I CB -0.187 37.722 38.000 -0.151 0.000 1.044 185 I HN 0.261 nan 8.210 nan 0.000 0.408 186 L N -0.755 120.440 121.223 -0.046 0.000 2.156 186 L HA -0.153 3.114 4.340 -1.788 0.000 0.208 186 L C 2.636 179.592 176.870 0.144 0.000 1.095 186 L CA 0.925 55.820 54.840 0.091 0.000 0.770 186 L CB -0.437 41.734 42.059 0.187 0.000 0.914 186 L HN 0.191 nan 8.230 nan 0.000 0.439 187 S N -0.826 114.929 115.700 0.092 0.000 2.402 187 S HA 0.067 3.465 4.470 -1.788 0.000 0.229 187 S C 1.159 175.816 174.600 0.096 0.000 1.021 187 S CA 0.733 59.017 58.200 0.140 0.000 0.974 187 S CB -0.344 62.982 63.200 0.210 0.000 0.800 187 S HN 0.645 nan 8.310 nan 0.000 0.484 188 G N -0.161 108.642 108.800 0.005 0.000 2.645 188 G HA2 -0.262 2.626 3.960 -1.788 0.000 0.239 188 G HA3 -0.262 2.626 3.960 -1.788 0.000 0.239 188 G C 0.392 175.306 174.900 0.023 0.000 1.331 188 G CA 0.390 45.498 45.100 0.013 0.000 0.890 188 G HN 0.871 nan 8.290 nan 0.000 0.572 189 T N -2.532 112.045 114.554 0.039 0.000 3.044 189 T HA 0.470 3.747 4.350 -1.788 0.000 0.260 189 T C 2.194 176.951 174.700 0.095 0.000 1.019 189 T CA 1.107 63.240 62.100 0.055 0.000 0.921 189 T CB 0.817 69.697 68.868 0.020 0.000 1.053 189 T HN 1.767 nan 8.240 nan 0.000 0.533 190 G N 2.102 110.989 108.800 0.145 0.000 2.448 190 G HA2 0.198 3.085 3.960 -1.788 0.000 0.219 190 G HA3 0.198 3.085 3.960 -1.788 0.000 0.219 190 G C 0.617 175.606 174.900 0.148 0.000 1.127 190 G CA 1.111 46.336 45.100 0.208 0.000 0.766 190 G HN 0.802 nan 8.290 nan 0.000 0.552 191 V N -3.951 116.047 119.914 0.141 0.000 2.962 191 V HA 0.683 3.731 4.120 -1.788 0.000 0.313 191 V C -2.893 173.285 176.094 0.141 0.000 1.099 191 V CA -3.129 59.245 62.300 0.122 0.000 0.971 191 V CB 1.851 33.744 31.823 0.116 0.000 1.028 191 V HN -0.126 nan 8.190 nan 0.000 0.430 192 P HA 0.233 nan 4.420 nan 0.000 0.263 192 P C -1.185 176.217 177.300 0.171 0.000 1.195 192 P CA 0.565 63.735 63.100 0.117 0.000 0.762 192 P CB -0.115 31.622 31.700 0.061 0.000 0.799 193 F N 2.962 122.942 119.950 0.049 0.000 2.458 193 F HA 0.390 3.843 4.527 -1.790 0.000 0.336 193 F C -0.269 175.556 175.800 0.043 0.000 1.114 193 F CA -0.781 57.260 58.000 0.068 0.000 0.987 193 F CB 1.494 40.535 39.000 0.070 0.000 1.130 193 F HN 0.171 nan 8.300 nan 0.000 0.458 194 D N 3.909 124.036 120.400 -0.454 0.000 2.425 194 D HA 0.246 3.813 4.640 -1.788 0.000 0.240 194 D C -0.007 176.042 176.300 -0.417 0.000 1.080 194 D CA -0.355 53.465 54.000 -0.300 0.000 0.836 194 D CB 1.320 41.955 40.800 -0.275 0.000 1.125 194 D HN 0.568 nan 8.370 nan 0.000 0.525 195 D N 2.315 122.663 120.400 -0.086 0.000 2.183 195 D HA -0.050 3.517 4.640 -1.788 0.000 0.203 195 D C 1.945 178.214 176.300 -0.052 0.000 0.969 195 D CA 0.971 55.004 54.000 0.054 0.000 0.842 195 D CB 0.148 41.054 40.800 0.177 0.000 0.957 195 D HN 0.444 nan 8.370 nan 0.000 0.484 196 A N 1.298 124.051 122.820 -0.112 0.000 1.902 196 A HA -0.233 3.014 4.320 -1.788 0.000 0.217 196 A C 2.103 179.521 177.584 -0.276 0.000 1.181 196 A CA 1.786 53.740 52.037 -0.138 0.000 0.623 196 A CB -0.691 18.240 19.000 -0.115 0.000 0.818 196 A HN 0.437 nan 8.150 nan 0.000 0.443 197 E N -1.899 118.026 120.200 -0.458 0.000 2.072 197 E HA -0.236 3.041 4.350 -1.788 0.000 0.191 197 E C 1.898 177.778 176.600 -1.200 0.000 0.985 197 E CA 1.314 57.186 56.400 -0.881 0.000 0.801 197 E CB -0.580 28.494 29.700 -1.044 0.000 0.750 197 E HN 0.663 nan 8.360 nan 0.000 0.452 198 Y N 1.125 120.935 120.300 -0.816 0.000 2.293 198 Y HA -0.098 3.378 4.550 -1.790 0.000 0.291 198 Y C 2.668 178.507 175.900 -0.102 0.000 1.137 198 Y CA 1.251 59.117 58.100 -0.390 0.000 1.202 198 Y CB -0.114 38.266 38.460 -0.133 0.000 0.990 198 Y HN 0.244 nan 8.280 nan 0.000 0.537 199 A N -0.019 122.822 122.820 0.035 0.000 1.933 199 A HA -0.246 3.002 4.320 -1.788 0.000 0.218 199 A C 2.110 179.711 177.584 0.028 0.000 1.175 199 A CA 1.950 54.031 52.037 0.074 0.000 0.628 199 A CB -0.543 18.480 19.000 0.037 0.000 0.814 199 A HN 0.362 nan 8.150 nan 0.000 0.444 200 R N -0.956 119.478 120.500 -0.111 0.000 2.075 200 R HA -0.115 3.152 4.340 -1.788 0.000 0.232 200 R C 1.728 178.080 176.300 0.086 0.000 1.126 200 R CA 1.621 57.685 56.100 -0.060 0.000 0.963 200 R CB -0.734 29.483 30.300 -0.139 0.000 0.858 200 R HN 0.657 nan 8.270 nan 0.000 0.435 201 W N 1.414 122.690 121.300 -0.041 0.000 2.363 201 W HA -0.064 3.522 4.660 -1.790 0.000 0.296 201 W C 1.801 178.333 176.519 0.022 0.000 1.212 201 W CA 0.788 58.091 57.345 -0.070 0.000 1.260 201 W CB -0.669 28.634 29.460 -0.263 0.000 1.131 201 W HN 0.208 nan 8.180 nan 0.000 0.530 202 E N 0.219 120.605 120.200 0.310 0.000 2.107 202 E HA -0.139 3.138 4.350 -1.788 0.000 0.191 202 E C 1.843 178.559 176.600 0.193 0.000 0.982 202 E CA 1.003 57.570 56.400 0.279 0.000 0.809 202 E CB -0.301 29.595 29.700 0.326 0.000 0.756 202 E HN 0.449 nan 8.360 nan 0.000 0.459 203 E N 0.589 120.883 120.200 0.156 0.000 2.077 203 E HA -0.148 3.130 4.350 -1.788 0.000 0.193 203 E C 2.205 178.875 176.600 0.117 0.000 0.989 203 E CA 0.864 57.333 56.400 0.116 0.000 0.800 203 E CB -0.033 29.719 29.700 0.087 0.000 0.746 203 E HN 0.116 nan 8.360 nan 0.000 0.452 204 R N 0.289 120.872 120.500 0.138 0.000 2.081 204 R HA -0.103 3.164 4.340 -1.788 0.000 0.235 204 R C 2.373 178.746 176.300 0.122 0.000 1.131 204 R CA 1.114 57.291 56.100 0.129 0.000 0.960 204 R CB -0.308 30.083 30.300 0.150 0.000 0.856 204 R HN 0.116 nan 8.270 nan 0.000 0.436 205 A N 1.134 124.033 122.820 0.132 0.000 1.933 205 A HA -0.133 3.114 4.320 -1.788 0.000 0.218 205 A C 2.133 179.793 177.584 0.127 0.000 1.175 205 A CA 1.184 53.297 52.037 0.126 0.000 0.628 205 A CB -0.401 18.687 19.000 0.147 0.000 0.814 205 A HN 0.177 nan 8.150 nan 0.000 0.444 206 I N -0.250 120.389 120.570 0.115 0.000 2.202 206 I HA -0.207 2.891 4.170 -1.788 0.000 0.242 206 I C 1.867 178.018 176.117 0.057 0.000 1.091 206 I CA 1.367 62.718 61.300 0.085 0.000 1.368 206 I CB -0.443 37.609 38.000 0.085 0.000 1.058 206 I HN 0.220 nan 8.210 nan 0.000 0.410 207 D N -0.116 120.323 120.400 0.065 0.000 2.133 207 D HA -0.266 3.302 4.640 -1.788 0.000 0.195 207 D C 2.017 178.326 176.300 0.014 0.000 0.997 207 D CA 1.348 55.373 54.000 0.043 0.000 0.840 207 D CB -0.552 40.284 40.800 0.060 0.000 0.947 207 D HN 0.424 nan 8.370 nan 0.000 0.452 208 H N 0.306 119.333 119.070 -0.071 0.000 2.421 208 H HA 0.037 4.333 4.556 -0.433 0.000 0.298 208 H C 1.033 176.251 175.328 -0.183 0.000 1.087 208 H CA 1.307 57.251 56.048 -0.175 0.000 1.330 208 H CB 0.213 29.845 29.762 -0.216 0.000 1.388 208 H HN 0.049 nan 8.280 nan 0.000 0.526 209 A N -0.010 122.732 122.820 -0.130 0.000 2.310 209 A HA 0.272 3.519 4.320 -1.788 0.000 0.230 209 A C 1.590 179.108 177.584 -0.110 0.000 1.294 209 A CA 0.711 52.664 52.037 -0.140 0.000 0.898 209 A CB -0.846 18.137 19.000 -0.030 0.000 0.917 209 A HN 0.618 nan 8.150 nan 0.000 0.491 210 G N -1.926 106.801 108.800 -0.123 0.000 2.179 210 G HA2 0.083 2.971 3.960 -1.788 0.000 0.257 210 G HA3 0.083 2.971 3.960 -1.788 0.000 0.257 210 G C 1.469 176.351 174.900 -0.031 0.000 1.010 210 G CA 0.797 45.851 45.100 -0.076 0.000 0.736 210 G HN 2.135 nan 8.290 nan 0.000 0.513 211 G N -2.745 106.047 108.800 -0.014 0.000 2.179 211 G HA2 -0.076 2.811 3.960 -1.788 0.000 0.260 211 G HA3 -0.076 2.811 3.960 -1.788 0.000 0.260 211 G C 0.613 175.523 174.900 0.017 0.000 0.977 211 G CA 0.550 45.656 45.100 0.010 0.000 0.641 211 G HN 1.676 nan 8.290 nan 0.000 0.533 212 V N 1.764 121.685 119.914 0.012 0.000 2.585 212 V HA 0.206 3.253 4.120 -1.788 0.000 0.296 212 V C 1.963 178.081 176.094 0.040 0.000 1.035 212 V CA 0.665 62.979 62.300 0.024 0.000 1.084 212 V CB 1.283 33.117 31.823 0.018 0.000 0.953 212 V HN 0.319 nan 8.190 nan 0.000 0.483 213 L N 4.075 125.325 121.223 0.045 0.000 2.341 213 L HA 0.213 3.480 4.340 -1.788 0.000 0.214 213 L C 1.445 178.354 176.870 0.065 0.000 1.115 213 L CA 0.446 55.318 54.840 0.053 0.000 0.820 213 L CB -0.213 41.872 42.059 0.044 0.000 0.944 213 L HN 0.744 nan 8.230 nan 0.000 0.452 214 A N 0.885 123.749 122.820 0.073 0.000 2.409 214 A HA 0.200 3.447 4.320 -1.788 0.000 0.262 214 A C 0.182 177.836 177.584 0.116 0.000 1.113 214 A CA -0.333 51.764 52.037 0.100 0.000 0.790 214 A CB 0.008 19.085 19.000 0.129 0.000 1.046 214 A HN 0.257 nan 8.150 nan 0.000 0.496 215 E N 2.289 122.566 120.200 0.128 0.000 2.398 215 E HA 0.199 3.476 4.350 -1.788 0.000 0.263 215 E C -2.136 174.552 176.600 0.146 0.000 1.046 215 E CA -1.237 55.240 56.400 0.128 0.000 0.908 215 E CB -0.051 29.728 29.700 0.133 0.000 0.963 215 E HN 0.466 nan 8.360 nan 0.000 0.431 216 P HA -0.095 nan 4.420 nan 0.000 0.267 216 P C -0.691 176.580 177.300 -0.048 0.000 1.200 216 P CA 0.590 63.619 63.100 -0.117 0.000 0.772 216 P CB 0.136 31.714 31.700 -0.203 0.000 0.855 217 Y N -0.939 119.325 120.300 -0.060 0.000 2.590 217 Y HA 0.578 4.061 4.550 -1.778 0.000 0.263 217 Y C 1.690 177.559 175.900 -0.052 0.000 1.069 217 Y CA 0.011 58.126 58.100 0.026 0.000 1.242 217 Y CB -1.039 37.546 38.460 0.207 0.000 1.357 217 Y HN 0.233 nan 8.280 nan 0.000 0.556 218 A N 0.979 123.600 122.820 -0.333 0.000 1.972 218 A HA -0.181 3.067 4.320 -1.788 0.000 0.219 218 A C 1.457 178.951 177.584 -0.150 0.000 1.169 218 A CA 2.068 54.021 52.037 -0.140 0.000 0.635 218 A CB -0.943 18.056 19.000 -0.001 0.000 0.810 218 A HN 0.592 nan 8.150 nan 0.000 0.446 219 H N -1.758 117.138 119.070 -0.290 0.000 2.521 219 H HA -0.064 3.421 4.556 -1.785 0.000 0.286 219 H C 1.342 176.475 175.328 -0.326 0.000 1.034 219 H CA 0.798 56.645 56.048 -0.336 0.000 1.278 219 H CB -0.545 29.036 29.762 -0.301 0.000 1.386 219 H HN 0.679 nan 8.280 nan 0.000 0.567 220 Y N 0.311 120.611 120.300 -0.000 0.000 2.483 220 Y HA -0.090 3.390 4.550 -1.783 0.000 0.291 220 Y C 2.289 178.105 175.900 -0.140 0.000 1.143 220 Y CA 0.886 58.973 58.100 -0.023 0.000 1.289 220 Y CB -0.101 38.365 38.460 0.009 0.000 0.983 220 Y HN 0.048 nan 8.280 nan 0.000 0.556 221 S N -0.435 115.108 115.700 -0.262 0.000 2.593 221 S HA 0.147 3.544 4.470 -1.788 0.000 0.217 221 S C 0.675 174.941 174.600 -0.557 0.000 0.966 221 S CA -0.170 57.707 58.200 -0.538 0.000 0.914 221 S CB -0.270 62.266 63.200 -1.106 0.000 0.776 221 S HN 0.159 nan 8.310 nan 0.000 0.523 222 L N 2.100 123.092 121.223 -0.386 0.000 2.483 222 L HA 0.141 3.409 4.340 -1.788 0.000 0.276 222 L C 0.366 177.289 176.870 0.087 0.000 1.213 222 L CA 0.197 54.964 54.840 -0.121 0.000 0.843 222 L CB 0.295 42.294 42.059 -0.100 0.000 1.107 222 L HN 0.012 nan 8.230 nan 0.000 0.487 223 T N 3.677 118.342 114.554 0.186 0.000 2.794 223 T HA 0.469 3.746 4.350 -1.788 0.000 0.280 223 T C 0.098 174.975 174.700 0.295 0.000 0.987 223 T CA -0.589 61.631 62.100 0.201 0.000 0.993 223 T CB 1.058 70.020 68.868 0.158 0.000 0.939 223 T HN 0.265 nan 8.240 nan 0.000 0.449 224 L N 4.130 125.458 121.223 0.176 0.000 2.452 224 L HA 0.293 3.561 4.340 -1.788 0.000 0.267 224 L C -1.753 175.097 176.870 -0.032 0.000 1.188 224 L CA -1.880 52.942 54.840 -0.030 0.000 0.821 224 L CB -0.170 41.848 42.059 -0.067 0.000 1.102 224 L HN 0.388 nan 8.230 nan 0.000 0.470 225 P HA 0.076 nan 4.420 nan 0.000 0.267 225 P C -2.426 174.856 177.300 -0.029 0.000 1.200 225 P CA -0.795 62.274 63.100 -0.053 0.000 0.772 225 P CB -0.314 31.327 31.700 -0.098 0.000 0.855 226 P HA 0.087 nan 4.420 nan 0.000 0.272 226 P C -1.915 175.389 177.300 0.007 0.000 1.223 226 P CA -1.412 61.696 63.100 0.013 0.000 0.784 226 P CB -0.158 31.555 31.700 0.022 0.000 0.923 227 P HA -0.121 nan 4.420 nan 0.000 0.226 227 P C 1.425 178.738 177.300 0.022 0.000 1.153 227 P CA 1.033 64.145 63.100 0.020 0.000 0.777 227 P CB -0.276 31.441 31.700 0.028 0.000 0.794 228 S N 0.762 116.473 115.700 0.018 0.000 2.402 228 S HA -0.177 3.221 4.470 -1.788 0.000 0.233 228 S C 2.029 176.638 174.600 0.015 0.000 1.030 228 S CA 0.751 58.962 58.200 0.017 0.000 1.003 228 S CB -1.009 62.201 63.200 0.016 0.000 0.813 228 S HN 0.150 nan 8.310 nan 0.000 0.477 229 R N 1.443 121.950 120.500 0.012 0.000 2.148 229 R HA 0.098 3.365 4.340 -1.788 0.000 0.227 229 R C 2.701 179.007 176.300 0.010 0.000 1.103 229 R CA 0.997 57.103 56.100 0.010 0.000 0.983 229 R CB -0.896 29.408 30.300 0.007 0.000 0.874 229 R HN 0.603 nan 8.270 nan 0.000 0.451 230 A N 1.802 124.630 122.820 0.014 0.000 1.917 230 A HA -0.202 3.046 4.320 -1.788 0.000 0.219 230 A C 2.442 180.031 177.584 0.008 0.000 1.182 230 A CA 1.922 53.968 52.037 0.015 0.000 0.633 230 A CB -0.612 18.409 19.000 0.035 0.000 0.819 230 A HN 0.384 nan 8.150 nan 0.000 0.448 231 A N -0.188 122.639 122.820 0.012 0.000 1.978 231 A HA -0.198 3.049 4.320 -1.788 0.000 0.220 231 A C 1.833 179.419 177.584 0.003 0.000 1.170 231 A CA 1.673 53.714 52.037 0.007 0.000 0.636 231 A CB -0.552 18.454 19.000 0.010 0.000 0.810 231 A HN 0.698 nan 8.150 nan 0.000 0.448 232 E N -0.177 120.026 120.200 0.005 0.000 2.268 232 E HA -0.060 3.218 4.350 -1.788 0.000 0.195 232 E C 1.571 178.175 176.600 0.006 0.000 0.995 232 E CA 0.574 56.975 56.400 0.003 0.000 0.836 232 E CB -0.272 29.431 29.700 0.005 0.000 0.763 232 E HN 0.647 nan 8.360 nan 0.000 0.491 233 L N 0.709 121.938 121.223 0.010 0.000 2.353 233 L HA -0.126 3.141 4.340 -1.788 0.000 0.220 233 L C 2.203 179.081 176.870 0.012 0.000 1.133 233 L CA 0.743 55.594 54.840 0.017 0.000 0.798 233 L CB -0.265 41.798 42.059 0.008 0.000 0.922 233 L HN 0.059 nan 8.230 nan 0.000 0.445 234 R N -0.040 120.461 120.500 0.001 0.000 2.241 234 R HA -0.119 3.148 4.340 -1.788 0.000 0.224 234 R C 1.336 177.634 176.300 -0.003 0.000 1.101 234 R CA 0.730 56.828 56.100 -0.002 0.000 0.995 234 R CB -0.102 30.195 30.300 -0.005 0.000 0.870 234 R HN 0.383 nan 8.270 nan 0.000 0.463 235 E N 0.360 120.554 120.200 -0.009 0.000 2.474 235 E HA 0.054 3.331 4.350 -1.788 0.000 0.195 235 E C 0.060 176.631 176.600 -0.047 0.000 1.039 235 E CA 0.086 56.465 56.400 -0.035 0.000 0.881 235 E CB 0.486 30.153 29.700 -0.055 0.000 0.970 235 E HN 0.016 nan 8.360 nan 0.000 0.486 236 V N 2.466 122.399 119.914 0.031 0.000 2.572 236 V HA 0.009 3.057 4.120 -1.788 0.000 0.291 236 V C 1.494 177.685 176.094 0.161 0.000 1.039 236 V CA 1.001 63.396 62.300 0.158 0.000 1.055 236 V CB 1.105 33.037 31.823 0.181 0.000 0.969 236 V HN 0.275 nan 8.190 nan 0.000 0.482 237 T N 0.208 114.940 114.554 0.297 0.000 3.043 237 T HA 0.163 3.440 4.350 -1.788 0.000 0.272 237 T C 0.232 175.039 174.700 0.179 0.000 0.990 237 T CA 0.306 62.515 62.100 0.182 0.000 0.897 237 T CB 0.237 69.166 68.868 0.102 0.000 1.111 237 T HN 0.576 nan 8.240 nan 0.000 0.529 238 V N 0.087 120.105 119.914 0.174 0.000 2.775 238 V HA 0.543 3.590 4.120 -1.788 0.000 0.299 238 V C -2.853 173.281 176.094 0.066 0.000 1.062 238 V CA -2.625 59.699 62.300 0.040 0.000 1.063 238 V CB 0.213 31.970 31.823 -0.110 0.000 0.994 238 V HN -0.039 nan 8.190 nan 0.000 0.483 239 P HA 0.193 nan 4.420 nan 0.000 0.261 239 P C -0.304 177.157 177.300 0.268 0.000 1.183 239 P CA 0.661 63.844 63.100 0.139 0.000 0.761 239 P CB 0.203 31.937 31.700 0.057 0.000 0.785 240 T N 4.124 118.830 114.554 0.253 0.000 2.848 240 T HA 0.531 3.808 4.350 -1.788 0.000 0.285 240 T C -0.803 173.862 174.700 -0.058 0.000 0.995 240 T CA -0.377 61.811 62.100 0.147 0.000 0.970 240 T CB 0.774 69.685 68.868 0.071 0.000 0.976 240 T HN 0.128 nan 8.240 nan 0.000 0.441 241 L N 4.567 125.608 121.223 -0.304 0.000 2.356 241 L HA 0.781 4.049 4.340 -1.788 0.000 0.277 241 L C -1.261 175.497 176.870 -0.188 0.000 0.996 241 L CA -0.576 53.998 54.840 -0.444 0.000 0.822 241 L CB 1.535 43.055 42.059 -0.898 0.000 1.256 241 L HN 0.438 nan 8.230 nan 0.000 0.413 242 V N 6.595 126.437 119.914 -0.119 0.000 2.384 242 V HA 0.486 3.534 4.120 -1.788 0.000 0.287 242 V C 0.026 176.089 176.094 -0.052 0.000 1.020 242 V CA -0.404 61.861 62.300 -0.058 0.000 0.850 242 V CB 1.500 33.305 31.823 -0.031 0.000 0.987 242 V HN 0.608 nan 8.190 nan 0.000 0.436 243 I N 4.235 124.784 120.570 -0.036 0.000 2.330 243 I HA 0.403 3.501 4.170 -1.788 0.000 0.289 243 I C -0.192 175.914 176.117 -0.018 0.000 1.001 243 I CA -0.609 60.674 61.300 -0.028 0.000 1.193 243 I CB 1.664 39.650 38.000 -0.022 0.000 1.345 243 I HN 0.552 nan 8.210 nan 0.000 0.461 244 Q N 5.647 125.440 119.800 -0.011 0.000 2.322 244 Q HA 0.514 3.782 4.340 -1.788 0.000 0.256 244 Q C -0.463 175.527 176.000 -0.016 0.000 0.960 244 Q CA -0.384 55.417 55.803 -0.002 0.000 0.934 244 Q CB 1.539 30.284 28.738 0.011 0.000 1.200 244 Q HN 0.743 nan 8.270 nan 0.000 0.435 245 A N 4.039 126.848 122.820 -0.018 0.000 2.454 245 A HA 0.082 3.330 4.320 -1.788 0.000 0.260 245 A C 0.922 178.490 177.584 -0.027 0.000 1.106 245 A CA 0.036 52.060 52.037 -0.021 0.000 0.780 245 A CB 0.186 19.179 19.000 -0.012 0.000 1.044 245 A HN 1.064 nan 8.150 nan 0.000 0.498 246 E N 1.644 121.784 120.200 -0.100 0.000 2.058 246 E HA -0.212 3.065 4.350 -1.788 0.000 0.194 246 E C 0.174 176.668 176.600 -0.177 0.000 0.997 246 E CA 1.564 57.839 56.400 -0.209 0.000 0.801 246 E CB -0.083 29.360 29.700 -0.427 0.000 0.746 246 E HN 0.922 nan 8.360 nan 0.000 0.450 247 H N 0.006 119.110 119.070 0.056 0.000 2.507 247 H HA 0.138 3.621 4.556 -1.788 0.000 0.281 247 H C -0.843 174.534 175.328 0.082 0.000 1.160 247 H CA -0.754 55.332 56.048 0.063 0.000 0.981 247 H CB 0.273 30.069 29.762 0.057 0.000 1.665 247 H HN -0.008 nan 8.280 nan 0.000 0.554 248 D N 2.772 123.274 120.400 0.171 0.000 2.382 248 D HA -0.022 3.546 4.640 -1.788 0.000 0.259 248 D C -1.395 175.007 176.300 0.171 0.000 1.224 248 D CA -1.776 52.331 54.000 0.178 0.000 0.894 248 D CB 1.409 42.295 40.800 0.142 0.000 1.127 248 D HN 0.259 nan 8.370 nan 0.000 0.487 249 P HA 0.034 nan 4.420 nan 0.000 0.240 249 P C 1.422 178.760 177.300 0.063 0.000 1.190 249 P CA 0.384 63.557 63.100 0.122 0.000 0.781 249 P CB 0.535 32.312 31.700 0.129 0.000 0.931 250 I N -0.684 119.894 120.570 0.012 0.000 2.927 250 I HA 0.131 3.228 4.170 -1.788 0.000 0.268 250 I C 1.223 177.272 176.117 -0.113 0.000 1.153 250 I CA 0.463 61.650 61.300 -0.188 0.000 1.459 250 I CB -0.059 37.668 38.000 -0.455 0.000 1.149 250 I HN -0.159 nan 8.210 nan 0.000 0.443 251 A N 2.065 124.865 122.820 -0.033 0.000 3.258 251 A HA 0.535 3.783 4.320 -1.788 0.000 0.318 251 A C -2.616 174.999 177.584 0.051 0.000 0.990 251 A CA -1.213 50.731 52.037 -0.154 0.000 0.885 251 A CB -0.440 18.451 19.000 -0.182 0.000 1.090 251 A HN -0.057 nan 8.150 nan 0.000 0.479 252 P HA 0.309 nan 4.420 nan 0.000 0.272 252 P C 0.422 177.850 177.300 0.214 0.000 1.230 252 P CA -0.032 63.174 63.100 0.176 0.000 0.788 252 P CB 0.688 32.482 31.700 0.157 0.000 0.949 253 A N 3.168 126.070 122.820 0.137 0.000 2.498 253 A HA 0.266 3.514 4.320 -1.788 0.000 0.239 253 A C -1.593 176.034 177.584 0.072 0.000 1.068 253 A CA -0.482 51.615 52.037 0.100 0.000 0.766 253 A CB -1.065 17.975 19.000 0.065 0.000 1.003 253 A HN 0.471 nan 8.150 nan 0.000 0.497 254 P HA 0.158 nan 4.420 nan 0.000 0.240 254 P C 0.467 177.787 177.300 0.034 0.000 1.854 254 P CA -0.106 63.010 63.100 0.027 0.000 1.081 254 P CB -0.046 31.657 31.700 0.005 0.000 1.646 255 H N 0.616 119.722 119.070 0.061 0.000 2.390 255 H HA -0.112 3.373 4.556 -1.786 0.000 0.298 255 H C 2.117 177.503 175.328 0.097 0.000 1.106 255 H CA 2.338 58.438 56.048 0.088 0.000 1.297 255 H CB -0.546 29.252 29.762 0.059 0.000 1.375 255 H HN 0.292 nan 8.280 nan 0.000 0.509 256 G N 0.702 109.607 108.800 0.174 0.000 2.433 256 G HA2 -0.282 2.605 3.960 -1.788 0.000 0.216 256 G HA3 -0.282 2.605 3.960 -1.788 0.000 0.216 256 G C 1.790 176.729 174.900 0.064 0.000 1.186 256 G CA 0.835 45.991 45.100 0.094 0.000 0.779 256 G HN 0.335 nan 8.290 nan 0.000 0.543 257 K N -0.208 120.229 120.400 0.061 0.000 2.103 257 K HA -0.212 3.035 4.320 -1.788 0.000 0.207 257 K C 2.175 178.802 176.600 0.045 0.000 1.048 257 K CA 1.533 57.844 56.287 0.040 0.000 0.930 257 K CB -0.408 32.115 32.500 0.038 0.000 0.716 257 K HN 0.523 nan 8.250 nan 0.000 0.444 258 H N 0.394 119.459 119.070 -0.008 0.000 2.357 258 H HA -0.136 3.347 4.556 -1.788 0.000 0.301 258 H C 2.103 177.435 175.328 0.008 0.000 1.082 258 H CA 1.556 57.595 56.048 -0.015 0.000 1.342 258 H CB 0.104 29.834 29.762 -0.054 0.000 1.389 258 H HN 0.256 nan 8.280 nan 0.000 0.511 259 L N 1.406 122.572 121.223 -0.094 0.000 2.046 259 L HA -0.034 3.233 4.340 -1.788 0.000 0.208 259 L C 2.664 179.464 176.870 -0.117 0.000 1.077 259 L CA 2.016 56.786 54.840 -0.117 0.000 0.747 259 L CB -1.157 40.911 42.059 0.015 0.000 0.896 259 L HN 0.295 nan 8.230 nan 0.000 0.432 260 A N -0.447 122.332 122.820 -0.068 0.000 1.972 260 A HA -0.048 3.199 4.320 -1.788 0.000 0.219 260 A C 2.265 179.809 177.584 -0.068 0.000 1.169 260 A CA 1.339 53.345 52.037 -0.052 0.000 0.635 260 A CB -1.519 17.462 19.000 -0.030 0.000 0.810 260 A HN 0.538 nan 8.150 nan 0.000 0.446 261 G N -0.706 108.032 108.800 -0.102 0.000 2.559 261 G HA2 0.030 2.917 3.960 -1.788 0.000 0.216 261 G HA3 0.030 2.917 3.960 -1.788 0.000 0.216 261 G C 1.295 176.123 174.900 -0.120 0.000 1.126 261 G CA 0.720 45.762 45.100 -0.098 0.000 0.778 261 G HN 0.461 nan 8.290 nan 0.000 0.543 262 L N -0.474 120.651 121.223 -0.163 0.000 2.446 262 L HA 0.384 3.651 4.340 -1.788 0.000 0.219 262 L C 0.359 177.197 176.870 -0.054 0.000 1.116 262 L CA 0.202 54.969 54.840 -0.121 0.000 0.844 262 L CB 0.201 42.168 42.059 -0.153 0.000 0.970 262 L HN 0.072 nan 8.230 nan 0.000 0.457 263 I N 0.036 120.583 120.570 -0.039 0.000 2.410 263 I HA 0.213 3.310 4.170 -1.788 0.000 0.286 263 I C -1.613 174.506 176.117 0.003 0.000 1.009 263 I CA -1.702 59.596 61.300 -0.005 0.000 1.111 263 I CB 2.149 40.154 38.000 0.008 0.000 1.262 263 I HN -0.234 nan 8.210 nan 0.000 0.443 264 P HA -0.120 nan 4.420 nan 0.000 0.220 264 P C 1.117 178.430 177.300 0.022 0.000 1.148 264 P CA 1.215 64.322 63.100 0.012 0.000 0.803 264 P CB -0.096 31.612 31.700 0.014 0.000 0.782 265 T N -3.948 110.627 114.554 0.036 0.000 3.188 265 T HA 0.482 3.760 4.350 -1.788 0.000 0.250 265 T C 0.766 175.495 174.700 0.048 0.000 1.077 265 T CA -0.411 61.718 62.100 0.049 0.000 0.967 265 T CB -0.518 68.392 68.868 0.070 0.000 1.006 265 T HN 0.021 nan 8.240 nan 0.000 0.552 266 A N 1.669 124.503 122.820 0.025 0.000 2.327 266 A HA 0.724 3.971 4.320 -1.788 0.000 0.283 266 A C 0.223 177.804 177.584 -0.005 0.000 1.127 266 A CA -0.863 51.177 52.037 0.006 0.000 0.810 266 A CB 0.554 19.548 19.000 -0.010 0.000 1.066 266 A HN 0.535 nan 8.150 nan 0.000 0.492 267 R N 0.540 121.023 120.500 -0.028 0.000 2.740 267 R HA 0.603 3.870 4.340 -1.788 0.000 0.282 267 R C -1.487 174.780 176.300 -0.055 0.000 0.969 267 R CA -0.823 55.257 56.100 -0.033 0.000 0.918 267 R CB 1.972 32.256 30.300 -0.027 0.000 1.175 267 R HN 0.602 nan 8.270 nan 0.000 0.464 268 L N 1.370 122.571 121.223 -0.037 0.000 2.329 268 L HA 0.765 4.033 4.340 -1.788 0.000 0.279 268 L C -1.142 175.709 176.870 -0.032 0.000 1.014 268 L CA -0.136 54.684 54.840 -0.034 0.000 0.814 268 L CB 1.790 43.840 42.059 -0.016 0.000 1.257 268 L HN 0.822 nan 8.230 nan 0.000 0.424 269 A N 3.967 126.765 122.820 -0.036 0.000 2.413 269 A HA 0.762 4.009 4.320 -1.788 0.000 0.307 269 A C -1.226 176.346 177.584 -0.021 0.000 1.087 269 A CA -0.573 51.448 52.037 -0.027 0.000 0.750 269 A CB 1.379 20.359 19.000 -0.033 0.000 1.296 269 A HN 0.739 nan 8.150 nan 0.000 0.423 270 E N 1.574 121.764 120.200 -0.017 0.000 2.224 270 E HA 0.497 3.774 4.350 -1.788 0.000 0.265 270 E C -1.301 175.285 176.600 -0.022 0.000 0.878 270 E CA -0.670 55.717 56.400 -0.021 0.000 0.759 270 E CB 0.998 30.685 29.700 -0.022 0.000 1.164 270 E HN 0.483 nan 8.360 nan 0.000 0.414 271 I N 5.883 126.439 120.570 -0.025 0.000 2.301 271 I HA 0.256 3.353 4.170 -1.788 0.000 0.292 271 I C -2.165 173.926 176.117 -0.043 0.000 1.046 271 I CA -2.761 58.528 61.300 -0.019 0.000 1.282 271 I CB 0.123 38.120 38.000 -0.005 0.000 1.409 271 I HN 0.408 nan 8.210 nan 0.000 0.484 272 P HA 0.140 nan 4.420 nan 0.000 0.265 272 P C 1.047 178.307 177.300 -0.067 0.000 1.193 272 P CA 0.590 63.648 63.100 -0.069 0.000 0.765 272 P CB 0.679 32.362 31.700 -0.028 0.000 0.823 273 G N 1.935 110.642 108.800 -0.154 0.000 2.245 273 G HA2 -0.353 2.534 3.960 -1.788 0.000 0.264 273 G HA3 -0.353 2.534 3.960 -1.788 0.000 0.264 273 G C 0.307 175.237 174.900 0.051 0.000 0.985 273 G CA 0.304 45.389 45.100 -0.025 0.000 0.625 273 G HN 0.598 nan 8.290 nan 0.000 0.536 274 M N 1.481 121.081 119.600 -0.000 0.000 2.238 274 M HA 0.506 3.914 4.480 -1.788 0.000 0.347 274 M C 1.170 177.527 176.300 0.095 0.000 1.173 274 M CA 0.938 56.272 55.300 0.057 0.000 1.147 274 M CB 0.562 33.177 32.600 0.025 0.000 1.547 274 M HN 0.294 nan 8.290 nan 0.000 0.455 275 G N 1.027 109.911 108.800 0.139 0.000 2.857 275 G HA2 0.192 3.079 3.960 -1.788 0.000 0.217 275 G HA3 0.192 3.079 3.960 -1.788 0.000 0.217 275 G C -1.143 173.855 174.900 0.163 0.000 1.357 275 G CA -0.421 44.781 45.100 0.171 0.000 1.033 275 G HN 0.850 nan 8.290 nan 0.000 0.571 276 H N -0.221 118.932 119.070 0.138 0.000 2.553 276 H HA 0.624 4.105 4.556 -1.790 0.000 0.222 276 H C 0.221 175.680 175.328 0.219 0.000 1.779 276 H CA 0.490 56.625 56.048 0.146 0.000 1.241 276 H CB -0.428 29.426 29.762 0.153 0.000 1.647 276 H HN 0.655 nan 8.280 nan 0.000 0.523 277 A N 1.297 124.236 122.820 0.197 0.000 2.540 277 A HA 0.388 3.635 4.320 -1.788 0.000 0.291 277 A C -1.495 176.160 177.584 0.118 0.000 1.083 277 A CA -0.797 51.361 52.037 0.201 0.000 0.650 277 A CB 0.878 20.093 19.000 0.358 0.000 1.292 277 A HN 0.368 nan 8.150 nan 0.000 0.435 278 L N 1.454 122.772 121.223 0.157 0.000 2.892 278 L HA 0.313 3.580 4.340 -1.788 0.000 0.251 278 L C -2.325 174.725 176.870 0.299 0.000 1.339 278 L CA -1.526 53.360 54.840 0.077 0.000 0.900 278 L CB 0.762 42.668 42.059 -0.255 0.000 1.246 278 L HN 0.428 nan 8.230 nan 0.000 0.524 279 P HA 0.034 nan 4.420 nan 0.000 0.269 279 P C 0.931 178.146 177.300 -0.141 0.000 1.215 279 P CA -0.009 63.218 63.100 0.212 0.000 0.780 279 P CB 1.188 32.994 31.700 0.177 0.000 0.898 280 S N 0.716 116.214 115.700 -0.337 0.000 2.442 280 S HA -0.167 3.230 4.470 -1.788 0.000 0.236 280 S C 1.831 176.238 174.600 -0.322 0.000 1.007 280 S CA 1.361 59.087 58.200 -0.790 0.000 0.965 280 S CB -1.559 61.444 63.200 -0.329 0.000 0.773 280 S HN 0.597 nan 8.310 nan 0.000 0.504 281 S N 2.063 117.683 115.700 -0.134 0.000 2.420 281 S HA -0.118 3.279 4.470 -1.788 0.000 0.237 281 S C 1.680 176.294 174.600 0.023 0.000 1.023 281 S CA 1.141 59.326 58.200 -0.025 0.000 0.991 281 S CB -1.099 62.113 63.200 0.020 0.000 0.792 281 S HN 1.107 nan 8.310 nan 0.000 0.488 282 V N -2.390 117.552 119.914 0.045 0.000 3.483 282 V HA 0.369 3.416 4.120 -1.788 0.000 0.301 282 V C 1.570 177.792 176.094 0.214 0.000 1.389 282 V CA -0.139 62.225 62.300 0.107 0.000 1.101 282 V CB -1.404 30.472 31.823 0.088 0.000 0.971 282 V HN 0.483 nan 8.190 nan 0.000 0.434 283 H N 1.488 120.620 119.070 0.104 0.000 2.395 283 H HA 0.044 3.528 4.556 -1.788 0.000 0.299 283 H C 2.345 177.797 175.328 0.207 0.000 1.070 283 H CA 1.047 57.234 56.048 0.232 0.000 1.356 283 H CB 0.141 30.060 29.762 0.261 0.000 1.401 283 H HN 0.584 nan 8.280 nan 0.000 0.524 284 G N 1.717 110.662 108.800 0.241 0.000 2.453 284 G HA2 -0.181 2.706 3.960 -1.788 0.000 0.215 284 G HA3 -0.181 2.706 3.960 -1.788 0.000 0.215 284 G C -0.746 174.221 174.900 0.110 0.000 1.201 284 G CA 0.425 45.606 45.100 0.135 0.000 0.784 284 G HN 0.302 nan 8.290 nan 0.000 0.545 285 P HA -0.080 nan 4.420 nan 0.000 0.216 285 P C 2.064 179.417 177.300 0.088 0.000 1.153 285 P CA 0.823 63.969 63.100 0.076 0.000 0.858 285 P CB -0.114 31.624 31.700 0.063 0.000 0.789 286 L N -1.196 120.109 121.223 0.137 0.000 2.027 286 L HA -0.158 3.109 4.340 -1.788 0.000 0.206 286 L C 2.525 179.504 176.870 0.183 0.000 1.074 286 L CA 1.622 56.560 54.840 0.163 0.000 0.745 286 L CB -1.242 40.931 42.059 0.190 0.000 0.898 286 L HN -0.061 nan 8.230 nan 0.000 0.433 287 A N -0.210 122.731 122.820 0.203 0.000 1.908 287 A HA -0.285 2.962 4.320 -1.788 0.000 0.218 287 A C 2.231 179.816 177.584 0.001 0.000 1.181 287 A CA 2.046 54.101 52.037 0.030 0.000 0.627 287 A CB -0.556 18.407 19.000 -0.061 0.000 0.818 287 A HN 0.494 nan 8.150 nan 0.000 0.445 288 E N -0.650 119.566 120.200 0.027 0.000 2.051 288 E HA -0.143 3.134 4.350 -1.788 0.000 0.192 288 E C 1.875 178.481 176.600 0.009 0.000 0.991 288 E CA 1.447 57.852 56.400 0.009 0.000 0.799 288 E CB -0.193 29.518 29.700 0.019 0.000 0.748 288 E HN 0.294 nan 8.360 nan 0.000 0.449 289 V N 0.432 120.361 119.914 0.023 0.000 2.548 289 V HA -0.148 2.899 4.120 -1.788 0.000 0.249 289 V C 2.036 178.149 176.094 0.030 0.000 1.055 289 V CA 1.283 63.595 62.300 0.020 0.000 1.065 289 V CB -0.198 31.632 31.823 0.011 0.000 0.681 289 V HN 0.322 nan 8.190 nan 0.000 0.462 290 I N -0.547 120.041 120.570 0.030 0.000 2.202 290 I HA -0.221 2.877 4.170 -1.788 0.000 0.242 290 I C 2.317 178.430 176.117 -0.008 0.000 1.091 290 I CA 1.587 62.908 61.300 0.035 0.000 1.368 290 I CB -0.247 37.764 38.000 0.019 0.000 1.058 290 I HN 0.265 nan 8.210 nan 0.000 0.410 291 L N 0.519 121.711 121.223 -0.052 0.000 2.042 291 L HA -0.235 3.032 4.340 -1.788 0.000 0.210 291 L C 2.829 179.658 176.870 -0.069 0.000 1.076 291 L CA 1.491 56.276 54.840 -0.093 0.000 0.749 291 L CB -0.681 41.324 42.059 -0.090 0.000 0.893 291 L HN 0.253 nan 8.230 nan 0.000 0.432 292 A N -1.263 121.545 122.820 -0.020 0.000 1.940 292 A HA -0.287 2.960 4.320 -1.788 0.000 0.219 292 A C 2.247 179.848 177.584 0.029 0.000 1.176 292 A CA 1.804 53.841 52.037 -0.001 0.000 0.631 292 A CB -0.932 18.077 19.000 0.015 0.000 0.814 292 A HN 0.561 nan 8.150 nan 0.000 0.446 293 H N 0.141 119.173 119.070 -0.063 0.000 2.299 293 H HA -0.135 3.347 4.556 -1.789 0.000 0.302 293 H C 2.402 177.677 175.328 -0.088 0.000 1.078 293 H CA 2.243 58.259 56.048 -0.054 0.000 1.323 293 H CB 0.005 29.742 29.762 -0.041 0.000 1.381 293 H HN 0.597 nan 8.280 nan 0.000 0.498 294 T N -0.885 113.506 114.554 -0.271 0.000 2.833 294 T HA -0.148 3.130 4.350 -1.788 0.000 0.269 294 T C 2.152 176.636 174.700 -0.359 0.000 1.054 294 T CA 1.063 62.827 62.100 -0.560 0.000 1.135 294 T CB -0.359 67.988 68.868 -0.868 0.000 0.869 294 T HN 0.254 nan 8.240 nan 0.000 0.466 295 R N 1.531 121.904 120.500 -0.211 0.000 2.081 295 R HA -0.113 3.155 4.340 -1.788 0.000 0.235 295 R C 2.736 178.989 176.300 -0.077 0.000 1.131 295 R CA 1.960 57.989 56.100 -0.118 0.000 0.960 295 R CB -0.648 29.604 30.300 -0.080 0.000 0.856 295 R HN 0.640 nan 8.270 nan 0.000 0.436 296 S N -0.526 115.129 115.700 -0.075 0.000 2.474 296 S HA 0.015 3.412 4.470 -1.788 0.000 0.235 296 S C 1.612 176.182 174.600 -0.050 0.000 0.997 296 S CA 0.754 58.929 58.200 -0.043 0.000 0.949 296 S CB 0.209 63.403 63.200 -0.009 0.000 0.766 296 S HN 0.388 nan 8.310 nan 0.000 0.517 297 A N 0.438 123.207 122.820 -0.085 0.000 2.337 297 A HA 0.807 4.054 4.320 -1.788 0.000 0.227 297 A C 0.760 178.355 177.584 0.018 0.000 1.259 297 A CA 0.155 52.164 52.037 -0.046 0.000 0.870 297 A CB -0.468 18.481 19.000 -0.086 0.000 0.927 297 A HN 0.885 nan 8.150 nan 0.000 0.497 298 A N 0.000 122.827 122.820 0.012 0.000 2.254 298 A HA 0.000 3.247 4.320 -1.788 0.000 0.244 298 A CA 0.000 52.051 52.037 0.024 0.000 0.836 298 A CB 0.000 19.038 19.000 0.063 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486