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 1yaa_1_D DATA FIRST_RESID 2 DATA SEQUENCE SATLFNNIEL LPPDALFGIK QRYGQDQRAT KVDLGIGAYR DDNGKPWVLP DATA SEQUENCE SVKAAEKLIH NDSSYNHEYL GITGLPSLTS NAAKIIFGTQ SDALQEDRVI DATA SEQUENCE SVQSLSGTGA LHISAKFFSK FFXXXXXPDK LVYLSKPTWA NHMAIFENQG DATA SEQUENCE LKTATXYPYW ANETKSLDLN GFLNAIQKAP EGSIFVLHSC AHNPTGLDPT DATA SEQUENCE SEQWVQIVDA IASKNHIALF DTAYQGFATG DLDKDAYAVR EKLSTVSPVF DATA SEQUENCE VCQSFAKNAG MYGERVGALT KQAQNKTIKP AVTSQLAKII RSEVSNPPAY DATA SEQUENCE GAKIVAKLLE TPELTEQWHK DMVTMSSRIT KMRHALRDHL VKLGTPGNWD DATA SEQUENCE HIVNQCGMFS FTGLTPQMVK RLEETHAVYL VASGRASIAG LNQGNVEYVA DATA SEQUENCE KAIDEVVRFY A 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 0.000 174.503 174.600 -0.161 0.000 1.055 2 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 2 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 3 A N 1.745 124.497 122.820 -0.114 0.000 2.067 3 A HA 0.046 4.343 4.320 -0.037 0.000 0.219 3 A C 1.574 179.088 177.584 -0.117 0.000 1.158 3 A CA 1.884 53.857 52.037 -0.107 0.000 0.661 3 A CB -0.620 18.340 19.000 -0.065 0.000 0.801 3 A HN 0.652 nan 8.150 nan 0.000 0.452 4 T N -3.533 110.955 114.554 -0.111 0.000 3.355 4 T HA 0.408 4.736 4.350 -0.037 0.000 0.276 4 T C 0.790 175.427 174.700 -0.105 0.000 1.003 4 T CA -0.225 61.825 62.100 -0.084 0.000 0.943 4 T CB 0.090 68.934 68.868 -0.040 0.000 1.158 4 T HN 0.017 nan 8.240 nan 0.000 0.513 5 L N 0.187 121.266 121.223 -0.239 0.000 2.201 5 L HA 0.274 4.592 4.340 -0.037 0.000 0.212 5 L C 0.828 177.659 176.870 -0.066 0.000 1.105 5 L CA 1.599 56.271 54.840 -0.279 0.000 0.775 5 L CB -0.417 41.291 42.059 -0.585 0.000 0.913 5 L HN 0.400 nan 8.230 nan 0.000 0.440 6 F N -1.861 118.086 119.950 -0.004 0.000 2.639 6 F HA 0.240 4.750 4.527 -0.028 0.000 0.302 6 F C 1.794 177.592 175.800 -0.005 0.000 1.097 6 F CA -0.602 57.395 58.000 -0.005 0.000 1.294 6 F CB -1.178 37.819 39.000 -0.005 0.000 1.027 6 F HN 0.107 nan 8.300 nan 0.000 0.550 7 N N 0.645 119.430 118.700 0.141 0.000 2.453 7 N HA -0.109 4.608 4.740 -0.037 0.000 0.183 7 N C 0.858 176.408 175.510 0.066 0.000 1.041 7 N CA 0.667 53.767 53.050 0.082 0.000 0.900 7 N CB 0.037 38.548 38.487 0.041 0.000 0.961 7 N HN 0.304 nan 8.380 nan 0.000 0.443 8 N N 0.526 119.270 118.700 0.074 0.000 2.197 8 N HA 0.183 4.900 4.740 -0.037 0.000 0.201 8 N C 0.217 175.754 175.510 0.045 0.000 1.148 8 N CA -0.068 53.011 53.050 0.049 0.000 0.883 8 N CB 1.324 39.835 38.487 0.040 0.000 1.012 8 N HN 0.142 nan 8.380 nan 0.000 0.507 9 I N 2.791 123.398 120.570 0.060 0.000 2.618 9 I HA -0.066 4.082 4.170 -0.037 0.000 0.284 9 I C 0.915 177.035 176.117 0.004 0.000 1.146 9 I CA 0.044 61.359 61.300 0.024 0.000 1.425 9 I CB 0.458 38.456 38.000 -0.003 0.000 1.383 9 I HN 0.119 nan 8.210 nan 0.000 0.562 10 E N 6.750 126.945 120.200 -0.008 0.000 2.283 10 E HA 0.424 4.751 4.350 -0.037 0.000 0.271 10 E C -0.828 175.758 176.600 -0.023 0.000 1.031 10 E CA -0.869 55.525 56.400 -0.011 0.000 0.868 10 E CB 1.958 31.653 29.700 -0.008 0.000 1.094 10 E HN 0.489 nan 8.360 nan 0.000 0.401 11 L N 3.196 124.408 121.223 -0.018 0.000 2.290 11 L HA 0.308 4.626 4.340 -0.037 0.000 0.284 11 L C -0.924 175.933 176.870 -0.022 0.000 1.078 11 L CA -0.500 54.326 54.840 -0.023 0.000 0.815 11 L CB 0.421 42.471 42.059 -0.015 0.000 1.162 11 L HN 0.542 nan 8.230 nan 0.000 0.435 12 L N 5.906 127.112 121.223 -0.028 0.000 2.357 12 L HA 0.516 4.834 4.340 -0.037 0.000 0.273 12 L C -1.867 174.990 176.870 -0.021 0.000 1.080 12 L CA -1.985 52.838 54.840 -0.027 0.000 0.803 12 L CB 0.631 42.668 42.059 -0.037 0.000 1.174 12 L HN 0.525 nan 8.230 nan 0.000 0.443 13 P HA 0.201 nan 4.420 nan 0.000 0.270 13 P C -2.395 174.901 177.300 -0.008 0.000 1.223 13 P CA -0.717 62.377 63.100 -0.010 0.000 0.785 13 P CB -0.221 31.473 31.700 -0.010 0.000 0.923 14 P HA 0.092 nan 4.420 nan 0.000 0.272 14 P C -0.623 176.688 177.300 0.018 0.000 1.240 14 P CA -0.159 62.950 63.100 0.015 0.000 0.791 14 P CB 0.233 31.954 31.700 0.035 0.000 0.978 15 D N -0.311 120.109 120.400 0.033 0.000 2.443 15 D HA 0.150 4.768 4.640 -0.037 0.000 0.239 15 D C 1.128 177.467 176.300 0.065 0.000 1.136 15 D CA 0.259 54.285 54.000 0.042 0.000 0.879 15 D CB 0.682 41.535 40.800 0.089 0.000 1.195 15 D HN 0.309 nan 8.370 nan 0.000 0.443 16 A N 3.412 126.250 122.820 0.030 0.000 1.933 16 A HA -0.115 4.182 4.320 -0.037 0.000 0.218 16 A C 1.978 179.590 177.584 0.047 0.000 1.175 16 A CA 1.206 53.257 52.037 0.024 0.000 0.628 16 A CB -0.468 18.522 19.000 -0.015 0.000 0.814 16 A HN 0.681 nan 8.150 nan 0.000 0.444 17 L N -3.305 117.965 121.223 0.078 0.000 2.262 17 L HA 0.139 4.457 4.340 -0.037 0.000 0.197 17 L C 2.222 179.106 176.870 0.024 0.000 1.073 17 L CA 0.505 55.377 54.840 0.052 0.000 0.800 17 L CB -0.562 41.541 42.059 0.073 0.000 0.987 17 L HN 0.269 nan 8.230 nan 0.000 0.470 18 F N 1.041 121.011 119.950 0.034 0.000 2.451 18 F HA -0.031 4.456 4.527 -0.067 0.000 0.299 18 F C 2.367 178.187 175.800 0.033 0.000 1.101 18 F CA 1.129 59.150 58.000 0.035 0.000 1.436 18 F CB -0.738 38.280 39.000 0.030 0.000 1.074 18 F HN 0.019 nan 8.300 nan 0.000 0.553 19 G N 0.214 109.121 108.800 0.180 0.000 2.408 19 G HA2 -0.187 3.751 3.960 -0.037 0.000 0.217 19 G HA3 -0.187 3.751 3.960 -0.037 0.000 0.217 19 G C 1.761 176.729 174.900 0.114 0.000 1.150 19 G CA 0.676 45.851 45.100 0.125 0.000 0.776 19 G HN 0.365 nan 8.290 nan 0.000 0.542 20 I N 0.413 121.044 120.570 0.102 0.000 2.394 20 I HA -0.122 4.025 4.170 -0.037 0.000 0.251 20 I C 2.653 178.805 176.117 0.057 0.000 1.136 20 I CA 1.186 62.564 61.300 0.129 0.000 1.425 20 I CB -0.127 37.941 38.000 0.113 0.000 1.079 20 I HN 0.167 nan 8.210 nan 0.000 0.425 21 K N 1.381 121.782 120.400 0.003 0.000 2.057 21 K HA -0.243 4.054 4.320 -0.037 0.000 0.206 21 K C 2.219 178.851 176.600 0.055 0.000 1.050 21 K CA 1.773 58.045 56.287 -0.025 0.000 0.935 21 K CB -0.035 32.413 32.500 -0.087 0.000 0.715 21 K HN 0.499 nan 8.250 nan 0.000 0.439 22 Q N -0.256 119.591 119.800 0.078 0.000 2.137 22 Q HA -0.126 4.192 4.340 -0.037 0.000 0.198 22 Q C 2.167 178.197 176.000 0.051 0.000 0.960 22 Q CA 0.734 56.579 55.803 0.071 0.000 0.847 22 Q CB -0.233 28.553 28.738 0.080 0.000 0.915 22 Q HN 0.171 nan 8.270 nan 0.000 0.448 23 R N -0.237 120.309 120.500 0.076 0.000 2.075 23 R HA -0.177 4.141 4.340 -0.037 0.000 0.232 23 R C 2.192 178.496 176.300 0.007 0.000 1.126 23 R CA 1.530 57.692 56.100 0.103 0.000 0.963 23 R CB -0.354 30.075 30.300 0.216 0.000 0.858 23 R HN 0.433 nan 8.270 nan 0.000 0.435 24 Y N 0.012 120.122 120.300 -0.317 0.000 2.181 24 Y HA -0.099 4.427 4.550 -0.041 0.000 0.288 24 Y C 1.988 177.692 175.900 -0.327 0.000 1.146 24 Y CA 1.905 59.565 58.100 -0.732 0.000 1.164 24 Y CB -0.658 37.341 38.460 -0.769 0.000 0.982 24 Y HN 0.113 nan 8.280 nan 0.000 0.515 25 G N -0.643 108.069 108.800 -0.145 0.000 2.471 25 G HA2 -0.187 3.750 3.960 -0.037 0.000 0.219 25 G HA3 -0.187 3.750 3.960 -0.037 0.000 0.219 25 G C 1.391 176.199 174.900 -0.153 0.000 1.125 25 G CA 0.709 45.724 45.100 -0.143 0.000 0.775 25 G HN 0.516 nan 8.290 nan 0.000 0.548 26 Q N -0.291 119.444 119.800 -0.108 0.000 2.187 26 Q HA 0.008 4.325 4.340 -0.037 0.000 0.199 26 Q C 0.503 176.450 176.000 -0.087 0.000 0.957 26 Q CA 0.111 55.874 55.803 -0.066 0.000 0.857 26 Q CB 0.103 28.831 28.738 -0.016 0.000 0.929 26 Q HN 0.324 nan 8.270 nan 0.000 0.453 27 D N 0.986 121.311 120.400 -0.124 0.000 2.520 27 D HA -0.097 4.520 4.640 -0.037 0.000 0.243 27 D C 0.218 176.434 176.300 -0.140 0.000 1.160 27 D CA 0.713 54.654 54.000 -0.098 0.000 0.877 27 D CB 0.764 41.516 40.800 -0.081 0.000 1.150 27 D HN 0.131 nan 8.370 nan 0.000 0.494 28 Q N 2.696 122.449 119.800 -0.079 0.000 2.360 28 Q HA 0.093 4.411 4.340 -0.037 0.000 0.202 28 Q C 0.244 176.203 176.000 -0.068 0.000 0.915 28 Q CA -0.065 55.692 55.803 -0.077 0.000 0.943 28 Q CB 0.496 29.204 28.738 -0.050 0.000 1.064 28 Q HN 0.305 nan 8.270 nan 0.000 0.511 29 R N 0.414 120.879 120.500 -0.058 0.000 2.537 29 R HA 0.141 4.459 4.340 -0.037 0.000 0.280 29 R C 0.916 177.179 176.300 -0.061 0.000 1.058 29 R CA 0.087 56.163 56.100 -0.040 0.000 1.057 29 R CB 0.518 30.815 30.300 -0.005 0.000 0.973 29 R HN 0.128 nan 8.270 nan 0.000 0.438 30 A N 1.888 124.674 122.820 -0.056 0.000 2.168 30 A HA -0.097 4.200 4.320 -0.037 0.000 0.215 30 A C 1.669 179.194 177.584 -0.099 0.000 1.152 30 A CA 1.451 53.445 52.037 -0.070 0.000 0.716 30 A CB -0.246 18.718 19.000 -0.059 0.000 0.794 30 A HN 0.843 nan 8.150 nan 0.000 0.465 31 T N -1.444 113.049 114.554 -0.101 0.000 3.086 31 T HA 0.161 4.488 4.350 -0.037 0.000 0.250 31 T C 0.636 175.274 174.700 -0.104 0.000 1.074 31 T CA -0.048 61.932 62.100 -0.201 0.000 0.988 31 T CB -0.537 68.213 68.868 -0.196 0.000 0.988 31 T HN 0.632 nan 8.240 nan 0.000 0.530 32 K N 1.508 121.912 120.400 0.007 0.000 2.489 32 K HA 0.358 4.655 4.320 -0.037 0.000 0.278 32 K C -0.901 175.850 176.600 0.252 0.000 1.000 32 K CA -0.460 55.918 56.287 0.153 0.000 1.012 32 K CB 0.602 33.100 32.500 -0.003 0.000 0.903 32 K HN 0.034 nan 8.250 nan 0.000 0.485 33 V N 2.287 122.437 119.914 0.394 0.000 2.588 33 V HA 0.126 4.223 4.120 -0.037 0.000 0.304 33 V C -1.051 175.201 176.094 0.264 0.000 1.042 33 V CA -0.871 61.605 62.300 0.292 0.000 0.877 33 V CB 1.695 33.655 31.823 0.229 0.000 0.996 33 V HN 0.896 nan 8.190 nan 0.000 0.425 34 D N 4.374 124.730 120.400 -0.072 0.000 2.349 34 D HA 0.511 5.128 4.640 -0.037 0.000 0.232 34 D C -0.090 176.102 176.300 -0.180 0.000 1.071 34 D CA -0.131 53.631 54.000 -0.397 0.000 0.832 34 D CB 1.221 41.316 40.800 -1.174 0.000 1.086 34 D HN 0.462 nan 8.370 nan 0.000 0.504 35 L N 3.322 124.513 121.223 -0.053 0.000 3.347 35 L HA 0.412 4.730 4.340 -0.037 0.000 0.306 35 L C 1.326 178.218 176.870 0.038 0.000 1.301 35 L CA -0.524 54.317 54.840 0.001 0.000 0.985 35 L CB 1.148 43.233 42.059 0.045 0.000 1.400 35 L HN 0.463 nan 8.230 nan 0.000 0.601 36 G N 0.440 109.232 108.800 -0.013 0.000 2.618 36 G HA2 0.172 4.110 3.960 -0.037 0.000 0.222 36 G HA3 0.172 4.110 3.960 -0.037 0.000 0.222 36 G C 0.742 175.662 174.900 0.033 0.000 1.520 36 G CA -0.227 44.879 45.100 0.011 0.000 0.930 36 G HN -0.006 nan 8.290 nan 0.000 0.547 37 I N 2.709 123.246 120.570 -0.055 0.000 2.775 37 I HA 0.075 4.222 4.170 -0.037 0.000 0.290 37 I C 1.547 177.717 176.117 0.089 0.000 1.203 37 I CA 0.303 61.578 61.300 -0.042 0.000 1.433 37 I CB 0.760 38.614 38.000 -0.243 0.000 1.354 37 I HN 0.218 nan 8.210 nan 0.000 0.579 38 G N 6.039 115.008 108.800 0.282 0.000 3.455 38 G HA2 0.350 4.287 3.960 -0.037 0.000 0.250 38 G HA3 0.350 4.287 3.960 -0.037 0.000 0.250 38 G C 0.427 175.367 174.900 0.068 0.000 1.071 38 G CA -0.220 45.002 45.100 0.204 0.000 1.812 38 G HN 0.759 nan 8.290 nan 0.000 0.643 39 A N 0.696 123.480 122.820 -0.060 0.000 2.274 39 A HA 0.572 4.870 4.320 -0.037 0.000 0.309 39 A C -0.465 177.088 177.584 -0.053 0.000 1.226 39 A CA -0.825 51.075 52.037 -0.228 0.000 0.853 39 A CB 0.638 19.329 19.000 -0.516 0.000 1.146 39 A HN 0.492 nan 8.150 nan 0.000 0.518 40 Y N 3.057 123.406 120.300 0.081 0.000 2.597 40 Y HA 0.339 4.866 4.550 -0.039 0.000 0.336 40 Y C 0.353 176.308 175.900 0.092 0.000 1.216 40 Y CA 0.806 58.990 58.100 0.140 0.000 1.463 40 Y CB 0.462 39.136 38.460 0.356 0.000 1.303 40 Y HN 0.618 nan 8.280 nan 0.000 0.576 41 R N 4.250 124.173 120.500 -0.961 0.000 2.673 41 R HA 0.199 4.516 4.340 -0.037 0.000 0.281 41 R C -0.858 174.914 176.300 -0.881 0.000 0.991 41 R CA -0.880 54.845 56.100 -0.625 0.000 0.896 41 R CB 1.365 31.457 30.300 -0.347 0.000 1.201 41 R HN 0.881 nan 8.270 nan 0.000 0.457 42 D N 0.041 120.202 120.400 -0.400 0.000 2.398 42 D HA 0.006 4.624 4.640 -0.037 0.000 0.264 42 D C 0.364 176.539 176.300 -0.209 0.000 1.263 42 D CA -0.267 53.551 54.000 -0.303 0.000 1.037 42 D CB 0.547 41.262 40.800 -0.142 0.000 1.101 42 D HN 0.273 nan 8.370 nan 0.000 0.551 43 D N -1.202 119.117 120.400 -0.136 0.000 2.354 43 D HA -0.099 4.519 4.640 -0.037 0.000 0.216 43 D C 0.232 176.495 176.300 -0.061 0.000 0.970 43 D CA 0.727 54.675 54.000 -0.087 0.000 0.905 43 D CB -0.091 40.677 40.800 -0.054 0.000 0.903 43 D HN 0.329 nan 8.370 nan 0.000 0.508 44 N N -0.539 118.130 118.700 -0.052 0.000 2.234 44 N HA 0.134 4.852 4.740 -0.037 0.000 0.227 44 N C 1.055 176.542 175.510 -0.038 0.000 1.151 44 N CA 0.253 53.285 53.050 -0.030 0.000 0.865 44 N CB 1.249 39.736 38.487 -0.001 0.000 1.066 44 N HN 0.047 nan 8.380 nan 0.000 0.515 45 G N 1.262 110.017 108.800 -0.075 0.000 2.225 45 G HA2 -0.324 3.614 3.960 -0.037 0.000 0.267 45 G HA3 -0.324 3.614 3.960 -0.037 0.000 0.267 45 G C -0.008 174.856 174.900 -0.060 0.000 1.024 45 G CA 0.538 45.586 45.100 -0.086 0.000 0.784 45 G HN 0.327 nan 8.290 nan 0.000 0.507 46 K N -0.054 120.328 120.400 -0.030 0.000 2.166 46 K HA 0.506 4.804 4.320 -0.037 0.000 0.245 46 K C -2.613 174.024 176.600 0.061 0.000 0.967 46 K CA -2.283 54.016 56.287 0.021 0.000 0.863 46 K CB 1.581 34.117 32.500 0.059 0.000 1.107 46 K HN -0.081 nan 8.250 nan 0.000 0.436 47 P HA -0.049 nan 4.420 nan 0.000 0.269 47 P C -1.399 176.090 177.300 0.315 0.000 1.209 47 P CA 0.042 63.236 63.100 0.156 0.000 0.776 47 P CB 0.336 32.100 31.700 0.106 0.000 0.876 48 W N 4.639 126.059 121.300 0.200 0.000 2.463 48 W HA 0.393 5.029 4.660 -0.040 0.000 0.316 48 W C -1.504 175.157 176.519 0.237 0.000 1.004 48 W CA -0.576 56.914 57.345 0.242 0.000 1.309 48 W CB 0.900 30.594 29.460 0.390 0.000 1.288 48 W HN 0.008 nan 8.180 nan 0.000 0.423 49 V N 7.586 127.427 119.914 -0.122 0.000 2.470 49 V HA 0.074 4.172 4.120 -0.037 0.000 0.276 49 V C 0.918 176.617 176.094 -0.659 0.000 1.040 49 V CA -0.486 61.684 62.300 -0.216 0.000 1.008 49 V CB 0.109 31.858 31.823 -0.125 0.000 0.990 49 V HN 0.331 nan 8.190 nan 0.000 0.477 50 L N 7.138 128.017 121.223 -0.573 0.000 2.525 50 L HA 0.080 4.398 4.340 -0.037 0.000 0.278 50 L C -1.225 175.349 176.870 -0.493 0.000 1.218 50 L CA -1.092 53.287 54.840 -0.768 0.000 0.878 50 L CB -0.000 41.899 42.059 -0.266 0.000 1.127 50 L HN 0.424 nan 8.230 nan 0.000 0.492 51 P HA -0.190 nan 4.420 nan 0.000 0.216 51 P C 1.835 179.060 177.300 -0.124 0.000 1.150 51 P CA 1.227 64.203 63.100 -0.205 0.000 0.843 51 P CB 0.286 31.936 31.700 -0.084 0.000 0.787 52 S N -1.106 114.539 115.700 -0.091 0.000 2.368 52 S HA -0.131 4.317 4.470 -0.037 0.000 0.225 52 S C 1.885 176.418 174.600 -0.111 0.000 1.030 52 S CA 1.472 59.641 58.200 -0.052 0.000 0.999 52 S CB -1.057 62.167 63.200 0.041 0.000 0.844 52 S HN -0.124 nan 8.310 nan 0.000 0.459 53 V N 3.697 123.526 119.914 -0.142 0.000 2.379 53 V HA -0.118 3.980 4.120 -0.037 0.000 0.245 53 V C 2.502 178.521 176.094 -0.126 0.000 1.044 53 V CA 1.927 64.133 62.300 -0.156 0.000 1.036 53 V CB -0.635 31.100 31.823 -0.148 0.000 0.664 53 V HN 0.641 nan 8.190 nan 0.000 0.453 54 K N 1.261 121.590 120.400 -0.118 0.000 2.362 54 K HA -0.034 4.264 4.320 -0.037 0.000 0.200 54 K C 1.935 178.493 176.600 -0.070 0.000 1.046 54 K CA 1.524 57.761 56.287 -0.083 0.000 0.952 54 K CB -0.369 32.077 32.500 -0.089 0.000 0.753 54 K HN 0.418 nan 8.250 nan 0.000 0.466 55 A N 1.855 124.627 122.820 -0.081 0.000 1.903 55 A HA 0.215 4.513 4.320 -0.037 0.000 0.213 55 A C 2.474 180.010 177.584 -0.080 0.000 1.185 55 A CA 1.052 53.047 52.037 -0.069 0.000 0.628 55 A CB -0.455 18.507 19.000 -0.064 0.000 0.830 55 A HN 0.374 nan 8.150 nan 0.000 0.446 56 A N -0.031 122.723 122.820 -0.110 0.000 1.930 56 A HA -0.137 4.160 4.320 -0.037 0.000 0.217 56 A C 1.898 179.405 177.584 -0.129 0.000 1.175 56 A CA 1.579 53.533 52.037 -0.137 0.000 0.627 56 A CB -0.448 18.436 19.000 -0.193 0.000 0.815 56 A HN 0.612 nan 8.150 nan 0.000 0.443 57 E N -0.432 119.709 120.200 -0.098 0.000 2.072 57 E HA -0.179 4.149 4.350 -0.037 0.000 0.191 57 E C 2.049 178.681 176.600 0.053 0.000 0.985 57 E CA 1.141 57.527 56.400 -0.024 0.000 0.801 57 E CB -0.124 29.607 29.700 0.052 0.000 0.750 57 E HN 0.602 nan 8.360 nan 0.000 0.452 58 K N 0.856 121.258 120.400 0.003 0.000 2.020 58 K HA -0.180 4.118 4.320 -0.037 0.000 0.212 58 K C 2.200 178.793 176.600 -0.012 0.000 1.050 58 K CA 1.187 57.472 56.287 -0.003 0.000 0.929 58 K CB -0.117 32.366 32.500 -0.029 0.000 0.714 58 K HN 0.060 nan 8.250 nan 0.000 0.443 59 L N 0.356 121.553 121.223 -0.044 0.000 2.042 59 L HA -0.224 4.094 4.340 -0.037 0.000 0.210 59 L C 2.392 179.211 176.870 -0.085 0.000 1.076 59 L CA 0.786 55.590 54.840 -0.060 0.000 0.749 59 L CB -0.488 41.528 42.059 -0.072 0.000 0.893 59 L HN 0.165 nan 8.230 nan 0.000 0.432 60 I N -0.374 120.122 120.570 -0.125 0.000 2.194 60 I HA -0.308 3.840 4.170 -0.037 0.000 0.246 60 I C 2.331 178.203 176.117 -0.408 0.000 1.093 60 I CA 1.766 62.934 61.300 -0.220 0.000 1.355 60 I CB -0.477 37.356 38.000 -0.277 0.000 1.046 60 I HN 0.204 nan 8.210 nan 0.000 0.413 61 H N -1.862 117.002 119.070 -0.343 0.000 2.535 61 H HA 0.039 4.572 4.556 -0.038 0.000 0.273 61 H C 1.829 177.034 175.328 -0.205 0.000 0.983 61 H CA 0.688 56.471 56.048 -0.442 0.000 1.238 61 H CB -0.084 29.468 29.762 -0.349 0.000 1.412 61 H HN 0.232 nan 8.280 nan 0.000 0.562 62 N N 0.444 119.124 118.700 -0.032 0.000 2.457 62 N HA -0.119 4.599 4.740 -0.037 0.000 0.180 62 N C -0.068 175.434 175.510 -0.014 0.000 1.050 62 N CA 0.248 53.289 53.050 -0.015 0.000 0.906 62 N CB 0.137 38.612 38.487 -0.020 0.000 0.968 62 N HN 0.234 nan 8.380 nan 0.000 0.445 63 D N -0.325 120.060 120.400 -0.026 0.000 2.371 63 D HA -0.018 4.599 4.640 -0.037 0.000 0.256 63 D C 0.794 177.118 176.300 0.039 0.000 1.193 63 D CA 0.103 54.105 54.000 0.003 0.000 0.881 63 D CB 0.957 41.761 40.800 0.007 0.000 1.143 63 D HN 0.373 nan 8.370 nan 0.000 0.473 64 S N 1.761 117.478 115.700 0.028 0.000 2.447 64 S HA -0.098 4.350 4.470 -0.037 0.000 0.233 64 S C 1.442 176.065 174.600 0.037 0.000 1.006 64 S CA 0.298 58.519 58.200 0.034 0.000 0.957 64 S CB 0.234 63.444 63.200 0.017 0.000 0.773 64 S HN 0.271 nan 8.310 nan 0.000 0.507 65 S N 0.915 116.633 115.700 0.030 0.000 2.622 65 S HA 0.280 4.728 4.470 -0.037 0.000 0.236 65 S C -0.139 174.465 174.600 0.008 0.000 0.956 65 S CA -0.687 57.517 58.200 0.007 0.000 0.971 65 S CB -0.482 62.713 63.200 -0.007 0.000 0.782 65 S HN 0.646 nan 8.310 nan 0.000 0.468 66 Y N 4.987 125.227 120.300 -0.100 0.000 2.620 66 Y HA 0.219 4.746 4.550 -0.038 0.000 0.330 66 Y C 0.328 176.102 175.900 -0.210 0.000 1.186 66 Y CA -0.401 57.603 58.100 -0.160 0.000 1.467 66 Y CB 0.068 38.422 38.460 -0.176 0.000 1.262 66 Y HN 0.387 nan 8.280 nan 0.000 0.550 67 N N 3.569 121.775 118.700 -0.822 0.000 2.972 67 N HA 0.205 4.923 4.740 -0.037 0.000 0.262 67 N C -1.064 173.885 175.510 -0.935 0.000 1.478 67 N CA -0.932 51.625 53.050 -0.821 0.000 0.841 67 N CB 1.162 39.436 38.487 -0.356 0.000 1.512 67 N HN 0.679 nan 8.380 nan 0.000 0.548 68 H N -0.630 118.224 119.070 -0.360 0.000 2.512 68 H HA 0.270 4.804 4.556 -0.037 0.000 0.276 68 H C -0.310 174.892 175.328 -0.210 0.000 1.126 68 H CA -0.209 55.684 56.048 -0.259 0.000 1.060 68 H CB 0.554 30.180 29.762 -0.226 0.000 1.646 68 H HN 0.445 nan 8.280 nan 0.000 0.571 69 E N 0.725 120.851 120.200 -0.124 0.000 2.409 69 E HA -0.004 4.324 4.350 -0.037 0.000 0.257 69 E C -0.083 176.488 176.600 -0.049 0.000 1.150 69 E CA -0.055 56.268 56.400 -0.128 0.000 0.942 69 E CB 0.715 30.367 29.700 -0.081 0.000 0.979 69 E HN 0.170 nan 8.360 nan 0.000 0.447 70 Y N 0.229 120.526 120.300 -0.004 0.000 2.480 70 Y HA 0.042 4.569 4.550 -0.038 0.000 0.338 70 Y C 0.991 176.890 175.900 -0.002 0.000 1.220 70 Y CA 0.236 58.338 58.100 0.002 0.000 1.430 70 Y CB 0.145 38.607 38.460 0.003 0.000 1.311 70 Y HN 0.219 nan 8.280 nan 0.000 0.575 71 L N 1.207 122.544 121.223 0.189 0.000 2.440 71 L HA 0.606 4.924 4.340 -0.037 0.000 0.262 71 L C 1.095 178.003 176.870 0.064 0.000 1.072 71 L CA -0.973 53.922 54.840 0.091 0.000 0.798 71 L CB 0.504 42.602 42.059 0.065 0.000 1.307 71 L HN 0.766 nan 8.230 nan 0.000 0.475 72 G N -0.500 108.319 108.800 0.031 0.000 2.634 72 G HA2 0.257 4.194 3.960 -0.037 0.000 0.255 72 G HA3 0.257 4.194 3.960 -0.037 0.000 0.255 72 G C 0.872 175.772 174.900 -0.000 0.000 1.205 72 G CA -0.448 44.657 45.100 0.009 0.000 0.884 72 G HN 0.607 nan 8.290 nan 0.000 0.549 73 I N 0.085 120.645 120.570 -0.016 0.000 2.226 73 I HA -0.183 3.965 4.170 -0.037 0.000 0.245 73 I C 2.869 178.989 176.117 0.004 0.000 1.100 73 I CA 1.883 63.174 61.300 -0.015 0.000 1.374 73 I CB -0.254 37.733 38.000 -0.020 0.000 1.057 73 I HN 0.615 nan 8.210 nan 0.000 0.413 74 T N -1.532 113.025 114.554 0.005 0.000 3.194 74 T HA 0.434 4.762 4.350 -0.037 0.000 0.251 74 T C 0.857 175.567 174.700 0.016 0.000 1.132 74 T CA 0.237 62.343 62.100 0.010 0.000 1.028 74 T CB -0.204 68.666 68.868 0.003 0.000 0.976 74 T HN 0.613 nan 8.240 nan 0.000 0.535 75 G N 1.039 109.850 108.800 0.018 0.000 2.610 75 G HA2 0.014 3.951 3.960 -0.037 0.000 0.304 75 G HA3 0.014 3.951 3.960 -0.037 0.000 0.304 75 G C -0.977 173.930 174.900 0.012 0.000 1.309 75 G CA -0.561 44.551 45.100 0.021 0.000 0.906 75 G HN 0.650 nan 8.290 nan 0.000 0.521 76 L N 1.813 123.039 121.223 0.006 0.000 2.315 76 L HA 0.559 4.876 4.340 -0.037 0.000 0.283 76 L C -0.692 176.171 176.870 -0.012 0.000 1.089 76 L CA -1.418 53.417 54.840 -0.008 0.000 0.833 76 L CB 1.136 43.181 42.059 -0.024 0.000 1.170 76 L HN 0.304 nan 8.230 nan 0.000 0.442 77 P HA -0.144 nan 4.420 nan 0.000 0.216 77 P C 1.509 178.798 177.300 -0.018 0.000 1.153 77 P CA 1.390 64.483 63.100 -0.012 0.000 0.858 77 P CB 0.338 32.030 31.700 -0.013 0.000 0.789 78 S N -0.728 114.953 115.700 -0.032 0.000 2.370 78 S HA -0.166 4.282 4.470 -0.037 0.000 0.226 78 S C 1.762 176.328 174.600 -0.056 0.000 1.033 78 S CA 1.153 59.326 58.200 -0.045 0.000 1.011 78 S CB -1.110 62.053 63.200 -0.062 0.000 0.852 78 S HN 0.062 nan 8.310 nan 0.000 0.457 79 L N 1.947 123.130 121.223 -0.067 0.000 2.005 79 L HA -0.095 4.222 4.340 -0.037 0.000 0.207 79 L C 2.651 179.514 176.870 -0.012 0.000 1.072 79 L CA 2.469 57.257 54.840 -0.087 0.000 0.744 79 L CB -1.501 40.499 42.059 -0.100 0.000 0.895 79 L HN 0.488 nan 8.230 nan 0.000 0.433 80 T N -3.037 111.526 114.554 0.015 0.000 2.788 80 T HA -0.176 4.152 4.350 -0.037 0.000 0.268 80 T C 1.988 176.725 174.700 0.062 0.000 1.044 80 T CA 1.624 63.755 62.100 0.053 0.000 1.139 80 T CB -1.071 67.820 68.868 0.038 0.000 0.867 80 T HN 0.559 nan 8.240 nan 0.000 0.454 81 S N 1.872 117.592 115.700 0.033 0.000 2.414 81 S HA -0.016 4.432 4.470 -0.037 0.000 0.227 81 S C 1.884 176.518 174.600 0.057 0.000 1.022 81 S CA 0.937 59.158 58.200 0.035 0.000 0.958 81 S CB -0.753 62.453 63.200 0.010 0.000 0.797 81 S HN 0.643 nan 8.310 nan 0.000 0.493 82 N N 1.862 120.591 118.700 0.047 0.000 2.376 82 N HA 0.313 5.031 4.740 -0.037 0.000 0.177 82 N C 1.817 177.407 175.510 0.134 0.000 1.024 82 N CA 0.784 53.873 53.050 0.064 0.000 0.893 82 N CB -0.285 38.207 38.487 0.009 0.000 0.980 82 N HN 0.560 nan 8.380 nan 0.000 0.439 83 A N 0.724 123.644 122.820 0.166 0.000 1.968 83 A HA 0.147 4.445 4.320 -0.037 0.000 0.217 83 A C 2.221 179.951 177.584 0.244 0.000 1.169 83 A CA 1.400 53.623 52.037 0.309 0.000 0.638 83 A CB -0.647 18.589 19.000 0.394 0.000 0.812 83 A HN 0.300 nan 8.150 nan 0.000 0.446 84 A N 0.089 123.044 122.820 0.225 0.000 1.969 84 A HA -0.096 4.201 4.320 -0.037 0.000 0.218 84 A C 2.042 179.832 177.584 0.342 0.000 1.169 84 A CA 1.602 53.839 52.037 0.333 0.000 0.635 84 A CB -0.329 18.822 19.000 0.250 0.000 0.810 84 A HN 0.531 nan 8.150 nan 0.000 0.445 85 K N -0.450 120.075 120.400 0.208 0.000 2.217 85 K HA 0.053 4.351 4.320 -0.037 0.000 0.202 85 K C 1.503 178.195 176.600 0.154 0.000 1.051 85 K CA 0.721 57.109 56.287 0.168 0.000 0.952 85 K CB -0.104 32.466 32.500 0.117 0.000 0.736 85 K HN 0.343 nan 8.250 nan 0.000 0.453 86 I N 0.997 121.668 120.570 0.168 0.000 2.353 86 I HA -0.182 3.966 4.170 -0.037 0.000 0.248 86 I C 2.161 178.305 176.117 0.046 0.000 1.119 86 I CA 1.062 62.457 61.300 0.158 0.000 1.417 86 I CB -0.444 37.724 38.000 0.279 0.000 1.078 86 I HN 0.151 nan 8.210 nan 0.000 0.421 87 I N -0.381 120.177 120.570 -0.019 0.000 2.494 87 I HA -0.121 4.027 4.170 -0.037 0.000 0.250 87 I C 2.220 178.132 176.117 -0.342 0.000 1.112 87 I CA 1.322 62.479 61.300 -0.239 0.000 1.438 87 I CB -0.443 37.322 38.000 -0.392 0.000 1.111 87 I HN 0.007 nan 8.210 nan 0.000 0.431 88 F N 1.135 121.058 119.950 -0.046 0.000 2.473 88 F HA 0.374 4.879 4.527 -0.037 0.000 0.294 88 F C 1.368 177.138 175.800 -0.049 0.000 1.103 88 F CA 0.751 58.712 58.000 -0.065 0.000 1.442 88 F CB -0.468 38.500 39.000 -0.053 0.000 1.097 88 F HN 0.154 nan 8.300 nan 0.000 0.547 89 G N 0.302 109.186 108.800 0.140 0.000 2.712 89 G HA2 -0.158 3.780 3.960 -0.037 0.000 0.686 89 G HA3 -0.158 3.780 3.960 -0.037 0.000 0.686 89 G C -0.354 174.600 174.900 0.089 0.000 1.181 89 G CA -0.960 44.191 45.100 0.085 0.000 0.762 89 G HN -0.023 nan 8.290 nan 0.000 0.641 90 T N 2.052 116.646 114.554 0.067 0.000 2.871 90 T HA 0.359 4.686 4.350 -0.037 0.000 0.296 90 T C 0.844 175.565 174.700 0.035 0.000 0.998 90 T CA 1.559 63.690 62.100 0.052 0.000 1.162 90 T CB 0.407 69.303 68.868 0.046 0.000 0.947 90 T HN 1.246 nan 8.240 nan 0.000 0.536 91 Q N 1.330 121.144 119.800 0.023 0.000 2.459 91 Q HA -0.140 4.177 4.340 -0.037 0.000 0.322 91 Q C 0.192 176.195 176.000 0.006 0.000 1.427 91 Q CA 0.581 56.388 55.803 0.007 0.000 0.861 91 Q CB -1.428 27.314 28.738 0.006 0.000 1.137 91 Q HN 0.699 nan 8.270 nan 0.000 0.394 92 S N -0.884 114.819 115.700 0.006 0.000 2.632 92 S HA 0.233 4.680 4.470 -0.037 0.000 0.267 92 S C 0.964 175.547 174.600 -0.028 0.000 1.276 92 S CA -0.508 57.696 58.200 0.007 0.000 0.998 92 S CB 0.911 64.137 63.200 0.044 0.000 0.953 92 S HN 0.337 nan 8.310 nan 0.000 0.547 93 D N 2.115 122.499 120.400 -0.026 0.000 2.117 93 D HA -0.038 4.580 4.640 -0.037 0.000 0.197 93 D C 2.050 178.308 176.300 -0.071 0.000 0.987 93 D CA 1.664 55.641 54.000 -0.039 0.000 0.829 93 D CB -0.611 40.173 40.800 -0.028 0.000 0.961 93 D HN 0.604 nan 8.370 nan 0.000 0.460 94 A N 0.404 123.163 122.820 -0.102 0.000 1.930 94 A HA -0.085 4.213 4.320 -0.037 0.000 0.217 94 A C 2.376 179.823 177.584 -0.229 0.000 1.175 94 A CA 0.825 52.755 52.037 -0.178 0.000 0.627 94 A CB -0.572 18.273 19.000 -0.257 0.000 0.815 94 A HN 0.201 nan 8.150 nan 0.000 0.443 95 L N -1.539 119.550 121.223 -0.222 0.000 2.095 95 L HA -0.124 4.193 4.340 -0.037 0.000 0.204 95 L C 2.775 179.577 176.870 -0.113 0.000 1.080 95 L CA 1.378 56.103 54.840 -0.192 0.000 0.759 95 L CB -0.391 41.580 42.059 -0.146 0.000 0.914 95 L HN 0.397 nan 8.230 nan 0.000 0.439 96 Q N 0.802 120.553 119.800 -0.082 0.000 2.167 96 Q HA -0.179 4.138 4.340 -0.037 0.000 0.202 96 Q C 1.607 177.573 176.000 -0.057 0.000 0.970 96 Q CA 1.499 57.269 55.803 -0.055 0.000 0.855 96 Q CB 0.080 28.795 28.738 -0.039 0.000 0.911 96 Q HN 0.441 nan 8.270 nan 0.000 0.438 97 E N -0.226 119.934 120.200 -0.068 0.000 2.476 97 E HA 0.002 4.329 4.350 -0.037 0.000 0.191 97 E C -0.403 176.154 176.600 -0.072 0.000 1.064 97 E CA 0.392 56.756 56.400 -0.061 0.000 0.866 97 E CB 0.231 29.897 29.700 -0.057 0.000 0.952 97 E HN 0.314 nan 8.360 nan 0.000 0.492 98 D N 0.728 121.074 120.400 -0.089 0.000 2.772 98 D HA -0.213 4.405 4.640 -0.037 0.000 0.233 98 D C 0.330 176.564 176.300 -0.110 0.000 1.143 98 D CA 0.603 54.546 54.000 -0.096 0.000 0.700 98 D CB -0.635 40.123 40.800 -0.069 0.000 1.076 98 D HN 0.179 nan 8.370 nan 0.000 0.430 99 R N -0.826 119.591 120.500 -0.138 0.000 2.317 99 R HA 0.206 4.523 4.340 -0.037 0.000 0.208 99 R C 0.137 176.323 176.300 -0.190 0.000 0.914 99 R CA 0.009 56.024 56.100 -0.141 0.000 1.060 99 R CB 0.915 31.142 30.300 -0.121 0.000 1.015 99 R HN 0.058 nan 8.270 nan 0.000 0.498 100 V N 2.029 121.796 119.914 -0.246 0.000 2.427 100 V HA 0.313 4.411 4.120 -0.037 0.000 0.286 100 V C 0.144 176.124 176.094 -0.191 0.000 1.034 100 V CA -0.608 61.514 62.300 -0.297 0.000 0.893 100 V CB 2.058 33.556 31.823 -0.542 0.000 0.982 100 V HN 0.107 nan 8.190 nan 0.000 0.452 101 I N 3.606 124.079 120.570 -0.160 0.000 2.339 101 I HA 0.412 4.560 4.170 -0.037 0.000 0.290 101 I C -0.041 176.033 176.117 -0.071 0.000 0.994 101 I CA 0.122 61.352 61.300 -0.117 0.000 1.191 101 I CB 1.615 39.528 38.000 -0.145 0.000 1.343 101 I HN 0.551 nan 8.210 nan 0.000 0.458 102 S N 6.037 121.714 115.700 -0.039 0.000 2.552 102 S HA 0.655 5.103 4.470 -0.037 0.000 0.314 102 S C -0.456 174.150 174.600 0.010 0.000 1.099 102 S CA -0.688 57.518 58.200 0.010 0.000 1.070 102 S CB 1.951 65.173 63.200 0.036 0.000 0.998 102 S HN 0.475 nan 8.310 nan 0.000 0.474 103 V N 1.500 121.427 119.914 0.023 0.000 2.925 103 V HA 0.622 4.719 4.120 -0.037 0.000 0.311 103 V C -0.636 175.487 176.094 0.049 0.000 1.104 103 V CA -1.059 61.256 62.300 0.024 0.000 0.954 103 V CB 1.730 33.559 31.823 0.009 0.000 1.022 103 V HN 0.850 nan 8.190 nan 0.000 0.427 104 Q N 2.256 122.085 119.800 0.049 0.000 2.373 104 Q HA 0.634 4.951 4.340 -0.037 0.000 0.255 104 Q C 0.039 176.081 176.000 0.069 0.000 0.980 104 Q CA 0.176 56.017 55.803 0.065 0.000 0.882 104 Q CB 1.266 30.035 28.738 0.051 0.000 1.249 104 Q HN 1.237 nan 8.270 nan 0.000 0.438 105 S N 2.789 118.540 115.700 0.086 0.000 2.667 105 S HA 0.416 4.864 4.470 -0.037 0.000 0.292 105 S C -0.517 174.140 174.600 0.094 0.000 1.126 105 S CA -1.021 57.233 58.200 0.090 0.000 0.881 105 S CB 0.826 64.083 63.200 0.096 0.000 1.132 105 S HN 0.620 nan 8.310 nan 0.000 0.492 106 L N 2.830 124.110 121.223 0.094 0.000 2.376 106 L HA 0.312 4.629 4.340 -0.037 0.000 0.250 106 L C 1.044 177.972 176.870 0.096 0.000 1.335 106 L CA 1.199 56.092 54.840 0.089 0.000 1.214 106 L CB -1.419 40.686 42.059 0.077 0.000 1.395 106 L HN 1.091 nan 8.230 nan 0.000 0.424 107 S N 1.528 117.289 115.700 0.101 0.000 3.307 107 S HA -0.225 4.222 4.470 -0.037 0.000 0.634 107 S C 1.613 176.257 174.600 0.075 0.000 2.711 107 S CA 0.845 59.102 58.200 0.095 0.000 2.940 107 S CB -0.897 62.358 63.200 0.092 0.000 0.331 107 S HN 0.777 nan 8.310 nan 0.000 1.766 108 G N -0.157 108.662 108.800 0.032 0.000 2.440 108 G HA2 -0.141 3.797 3.960 -0.037 0.000 0.218 108 G HA3 -0.141 3.797 3.960 -0.037 0.000 0.218 108 G C 1.381 176.334 174.900 0.088 0.000 1.154 108 G CA 1.781 46.888 45.100 0.012 0.000 0.767 108 G HN 0.869 nan 8.290 nan 0.000 0.552 109 T N 0.879 115.515 114.554 0.136 0.000 2.833 109 T HA -0.020 4.308 4.350 -0.037 0.000 0.269 109 T C 2.461 177.255 174.700 0.158 0.000 1.054 109 T CA 1.345 63.570 62.100 0.208 0.000 1.135 109 T CB -0.397 68.617 68.868 0.244 0.000 0.869 109 T HN 0.362 nan 8.240 nan 0.000 0.466 110 G N 1.115 109.996 108.800 0.133 0.000 2.402 110 G HA2 -0.015 3.922 3.960 -0.037 0.000 0.216 110 G HA3 -0.015 3.922 3.960 -0.037 0.000 0.216 110 G C 1.836 176.828 174.900 0.155 0.000 1.162 110 G CA 0.780 45.968 45.100 0.146 0.000 0.777 110 G HN 0.564 nan 8.290 nan 0.000 0.539 111 A N 0.552 123.448 122.820 0.128 0.000 1.933 111 A HA 0.083 4.381 4.320 -0.037 0.000 0.218 111 A C 2.330 179.998 177.584 0.139 0.000 1.175 111 A CA 1.141 53.252 52.037 0.123 0.000 0.628 111 A CB -0.304 18.763 19.000 0.112 0.000 0.814 111 A HN 0.294 nan 8.150 nan 0.000 0.444 112 L N -0.835 120.473 121.223 0.142 0.000 2.093 112 L HA -0.146 4.172 4.340 -0.037 0.000 0.208 112 L C 2.425 179.309 176.870 0.023 0.000 1.085 112 L CA 2.119 57.022 54.840 0.105 0.000 0.755 112 L CB -1.516 40.599 42.059 0.094 0.000 0.904 112 L HN 0.685 nan 8.230 nan 0.000 0.435 113 H N -0.002 119.055 119.070 -0.022 0.000 2.395 113 H HA -0.064 4.472 4.556 -0.033 0.000 0.299 113 H C 2.333 177.685 175.328 0.041 0.000 1.070 113 H CA 1.208 57.239 56.048 -0.028 0.000 1.356 113 H CB 0.430 30.183 29.762 -0.014 0.000 1.401 113 H HN 0.233 nan 8.280 nan 0.000 0.524 114 I N 0.088 120.617 120.570 -0.068 0.000 2.226 114 I HA -0.263 3.885 4.170 -0.037 0.000 0.245 114 I C 2.908 179.012 176.117 -0.021 0.000 1.100 114 I CA 1.165 62.421 61.300 -0.074 0.000 1.374 114 I CB -0.390 37.627 38.000 0.029 0.000 1.057 114 I HN 0.198 nan 8.210 nan 0.000 0.413 115 S N 0.550 116.272 115.700 0.036 0.000 2.356 115 S HA -0.196 4.251 4.470 -0.037 0.000 0.223 115 S C 2.221 176.852 174.600 0.051 0.000 1.032 115 S CA 1.564 59.778 58.200 0.022 0.000 1.005 115 S CB -0.230 63.068 63.200 0.165 0.000 0.867 115 S HN 0.482 nan 8.310 nan 0.000 0.449 116 A N 1.133 124.076 122.820 0.206 0.000 1.933 116 A HA -0.073 4.224 4.320 -0.037 0.000 0.218 116 A C 2.040 179.735 177.584 0.186 0.000 1.175 116 A CA 2.122 54.372 52.037 0.355 0.000 0.628 116 A CB -0.680 18.436 19.000 0.193 0.000 0.814 116 A HN 0.529 nan 8.150 nan 0.000 0.444 117 K N -0.745 119.641 120.400 -0.023 0.000 2.097 117 K HA -0.092 4.205 4.320 -0.037 0.000 0.205 117 K C 1.562 178.186 176.600 0.041 0.000 1.050 117 K CA 1.577 57.827 56.287 -0.061 0.000 0.938 117 K CB -0.652 31.707 32.500 -0.235 0.000 0.718 117 K HN 0.368 nan 8.250 nan 0.000 0.442 118 F N -0.190 119.734 119.950 -0.043 0.000 2.186 118 F HA -0.063 4.440 4.527 -0.039 0.000 0.299 118 F C 1.394 177.307 175.800 0.188 0.000 1.090 118 F CA 1.280 59.323 58.000 0.072 0.000 1.307 118 F CB -0.150 38.860 39.000 0.017 0.000 1.019 118 F HN -0.014 nan 8.300 nan 0.000 0.489 119 F N -0.418 119.717 119.950 0.309 0.000 2.259 119 F HA -0.051 4.452 4.527 -0.041 0.000 0.298 119 F C 2.917 178.768 175.800 0.085 0.000 1.088 119 F CA 1.164 59.321 58.000 0.261 0.000 1.358 119 F CB -1.434 37.700 39.000 0.222 0.000 1.040 119 F HN 0.050 nan 8.300 nan 0.000 0.505 120 S N -0.315 115.501 115.700 0.193 0.000 2.402 120 S HA -0.179 4.268 4.470 -0.037 0.000 0.229 120 S C 2.163 176.682 174.600 -0.135 0.000 1.021 120 S CA 1.274 59.501 58.200 0.044 0.000 0.974 120 S CB -0.169 63.052 63.200 0.035 0.000 0.800 120 S HN 0.395 nan 8.310 nan 0.000 0.484 121 K N -1.324 118.879 120.400 -0.328 0.000 2.211 121 K HA 0.137 4.435 4.320 -0.037 0.000 0.201 121 K C 0.836 176.832 176.600 -1.006 0.000 1.052 121 K CA 0.871 56.731 56.287 -0.712 0.000 0.973 121 K CB -0.001 31.900 32.500 -0.999 0.000 0.766 121 K HN 0.466 nan 8.250 nan 0.000 0.466 122 F N -1.152 118.481 119.950 -0.527 0.000 2.680 122 F HA 0.310 4.815 4.527 -0.037 0.000 0.290 122 F C 0.217 175.353 175.800 -1.108 0.000 1.114 122 F CA -0.469 56.967 58.000 -0.940 0.000 1.333 122 F CB 0.506 38.648 39.000 -1.430 0.000 1.091 122 F HN -0.191 nan 8.300 nan 0.000 0.606 130 D N 0.941 121.385 120.400 0.073 0.000 2.340 130 D HA 0.095 4.712 4.640 -0.037 0.000 0.217 130 D C 0.403 176.717 176.300 0.023 0.000 1.081 130 D CA 0.082 54.108 54.000 0.044 0.000 0.842 130 D CB 0.292 41.121 40.800 0.048 0.000 0.934 130 D HN 0.225 nan 8.370 nan 0.000 0.511 131 K N 0.469 120.876 120.400 0.013 0.000 2.218 131 K HA 0.387 4.685 4.320 -0.037 0.000 0.276 131 K C -0.082 176.438 176.600 -0.135 0.000 1.022 131 K CA -0.599 55.646 56.287 -0.071 0.000 0.946 131 K CB 1.684 34.091 32.500 -0.155 0.000 1.000 131 K HN 0.043 nan 8.250 nan 0.000 0.468 132 L N 2.571 123.707 121.223 -0.145 0.000 2.312 132 L HA 0.258 4.576 4.340 -0.037 0.000 0.281 132 L C -0.452 176.234 176.870 -0.307 0.000 1.070 132 L CA -0.910 53.812 54.840 -0.196 0.000 0.805 132 L CB 1.475 43.461 42.059 -0.121 0.000 1.174 132 L HN 0.273 nan 8.230 nan 0.000 0.434 133 V N 3.610 123.276 119.914 -0.412 0.000 2.318 133 V HA 0.202 4.299 4.120 -0.037 0.000 0.271 133 V C -0.544 175.244 176.094 -0.509 0.000 1.030 133 V CA -0.569 61.396 62.300 -0.558 0.000 0.844 133 V CB 0.403 31.720 31.823 -0.844 0.000 1.015 133 V HN 0.370 nan 8.190 nan 0.000 0.460 134 Y N 5.398 125.328 120.300 -0.617 0.000 2.393 134 Y HA 0.459 4.988 4.550 -0.035 0.000 0.338 134 Y C 0.331 176.133 175.900 -0.164 0.000 1.029 134 Y CA -0.087 57.757 58.100 -0.426 0.000 1.239 134 Y CB 0.743 38.743 38.460 -0.767 0.000 1.170 134 Y HN 0.449 nan 8.280 nan 0.000 0.515 135 L N 2.380 123.526 121.223 -0.129 0.000 2.334 135 L HA 0.449 4.767 4.340 -0.037 0.000 0.273 135 L C 0.394 176.893 176.870 -0.618 0.000 1.013 135 L CA -1.011 53.722 54.840 -0.178 0.000 0.816 135 L CB 1.833 43.826 42.059 -0.110 0.000 1.278 135 L HN 0.508 nan 8.230 nan 0.000 0.431 136 S N 1.538 116.830 115.700 -0.680 0.000 2.579 136 S HA 0.124 4.572 4.470 -0.037 0.000 0.275 136 S C -0.143 174.179 174.600 -0.462 0.000 1.345 136 S CA -0.231 57.361 58.200 -1.014 0.000 1.031 136 S CB 0.488 63.404 63.200 -0.473 0.000 0.892 136 S HN 0.462 nan 8.310 nan 0.000 0.529 137 K N 4.196 124.397 120.400 -0.331 0.000 2.527 137 K HA 0.450 4.747 4.320 -0.037 0.000 0.240 137 K C -2.653 173.986 176.600 0.065 0.000 0.989 137 K CA -2.337 53.897 56.287 -0.089 0.000 0.985 137 K CB 1.538 34.008 32.500 -0.050 0.000 1.221 137 K HN 0.520 nan 8.250 nan 0.000 0.458 138 P HA 0.388 nan 4.420 nan 0.000 0.301 138 P C -0.389 176.883 177.300 -0.046 0.000 1.309 138 P CA -0.341 62.745 63.100 -0.023 0.000 0.782 138 P CB 1.695 33.384 31.700 -0.018 0.000 1.282 139 T N -2.297 112.246 114.554 -0.019 0.000 2.647 139 T HA 0.353 4.680 4.350 -0.037 0.000 0.295 139 T C -1.672 173.083 174.700 0.091 0.000 1.126 139 T CA -0.509 61.624 62.100 0.056 0.000 1.040 139 T CB 0.002 69.046 68.868 0.294 0.000 1.472 139 T HN 0.343 nan 8.240 nan 0.000 0.500 140 W N 2.057 123.298 121.300 -0.098 0.000 2.257 140 W HA 0.444 5.119 4.660 0.024 0.000 0.337 140 W C 1.237 177.673 176.519 -0.139 0.000 1.321 140 W CA -0.038 57.170 57.345 -0.228 0.000 1.267 140 W CB -0.153 28.997 29.460 -0.516 0.000 1.187 140 W HN 0.794 nan 8.180 nan 0.000 0.565 141 A N 4.212 126.831 122.820 -0.336 0.000 1.940 141 A HA -0.294 4.003 4.320 -0.037 0.000 0.219 141 A C 1.820 179.082 177.584 -0.537 0.000 1.176 141 A CA 2.094 53.912 52.037 -0.365 0.000 0.631 141 A CB -0.604 18.239 19.000 -0.261 0.000 0.814 141 A HN 0.739 nan 8.150 nan 0.000 0.446 142 N N -1.307 116.699 118.700 -1.157 0.000 2.467 142 N HA -0.018 4.700 4.740 -0.037 0.000 0.184 142 N C 1.287 176.483 175.510 -0.524 0.000 1.106 142 N CA 0.587 53.049 53.050 -0.979 0.000 0.892 142 N CB -0.544 37.061 38.487 -1.470 0.000 0.969 142 N HN 0.740 nan 8.380 nan 0.000 0.454 143 H N -0.746 118.137 119.070 -0.312 0.000 2.319 143 H HA -0.122 4.412 4.556 -0.037 0.000 0.299 143 H C 1.990 177.392 175.328 0.123 0.000 1.092 143 H CA 1.556 57.646 56.048 0.071 0.000 1.302 143 H CB 0.099 30.016 29.762 0.258 0.000 1.373 143 H HN 0.240 nan 8.280 nan 0.000 0.497 144 M N 0.133 119.844 119.600 0.187 0.000 2.117 144 M HA -0.164 4.294 4.480 -0.037 0.000 0.262 144 M C 2.563 178.912 176.300 0.082 0.000 1.065 144 M CA 1.496 56.882 55.300 0.143 0.000 1.114 144 M CB 0.012 32.641 32.600 0.048 0.000 1.361 144 M HN 0.342 nan 8.290 nan 0.000 0.408 145 A N 0.609 123.419 122.820 -0.017 0.000 1.908 145 A HA -0.180 4.118 4.320 -0.037 0.000 0.218 145 A C 1.959 179.510 177.584 -0.055 0.000 1.181 145 A CA 1.763 53.770 52.037 -0.051 0.000 0.627 145 A CB -1.060 17.874 19.000 -0.110 0.000 0.818 145 A HN 0.603 nan 8.150 nan 0.000 0.445 146 I N -1.713 118.787 120.570 -0.117 0.000 2.127 146 I HA -0.284 3.863 4.170 -0.037 0.000 0.241 146 I C 2.239 178.239 176.117 -0.196 0.000 1.075 146 I CA 1.677 62.854 61.300 -0.205 0.000 1.334 146 I CB -0.459 37.304 38.000 -0.395 0.000 1.040 146 I HN 0.328 nan 8.210 nan 0.000 0.405 147 F N 0.483 120.477 119.950 0.073 0.000 2.293 147 F HA -0.092 4.414 4.527 -0.035 0.000 0.297 147 F C 2.498 178.316 175.800 0.031 0.000 1.089 147 F CA 0.957 58.991 58.000 0.057 0.000 1.377 147 F CB -0.520 38.490 39.000 0.018 0.000 1.051 147 F HN 0.038 nan 8.300 nan 0.000 0.511 148 E N 0.145 120.443 120.200 0.163 0.000 2.285 148 E HA -0.177 4.151 4.350 -0.037 0.000 0.194 148 E C 1.831 178.465 176.600 0.055 0.000 0.997 148 E CA 0.524 56.975 56.400 0.086 0.000 0.845 148 E CB -0.126 29.602 29.700 0.047 0.000 0.782 148 E HN 0.282 nan 8.360 nan 0.000 0.491 149 N N 0.072 118.800 118.700 0.046 0.000 2.289 149 N HA -0.151 4.566 4.740 -0.037 0.000 0.184 149 N C 1.147 176.694 175.510 0.061 0.000 1.016 149 N CA 0.947 54.018 53.050 0.034 0.000 0.872 149 N CB 0.258 38.758 38.487 0.021 0.000 0.973 149 N HN 0.014 nan 8.380 nan 0.000 0.433 150 Q N -0.691 119.162 119.800 0.089 0.000 2.220 150 Q HA 0.256 4.574 4.340 -0.037 0.000 0.205 150 Q C 0.697 176.740 176.000 0.071 0.000 0.865 150 Q CA 0.407 56.263 55.803 0.088 0.000 0.960 150 Q CB 0.294 29.101 28.738 0.114 0.000 1.097 150 Q HN 0.433 nan 8.270 nan 0.000 0.493 151 G N 1.205 110.040 108.800 0.059 0.000 2.179 151 G HA2 -0.280 3.658 3.960 -0.037 0.000 0.257 151 G HA3 -0.280 3.658 3.960 -0.037 0.000 0.257 151 G C 0.038 174.965 174.900 0.044 0.000 1.010 151 G CA 0.150 45.274 45.100 0.040 0.000 0.736 151 G HN 0.318 nan 8.290 nan 0.000 0.513 152 L N -0.479 120.790 121.223 0.077 0.000 2.350 152 L HA 0.488 4.806 4.340 -0.037 0.000 0.275 152 L C 0.649 177.527 176.870 0.013 0.000 1.099 152 L CA -0.814 54.062 54.840 0.060 0.000 0.808 152 L CB 1.029 43.160 42.059 0.121 0.000 1.149 152 L HN -0.012 nan 8.230 nan 0.000 0.442 153 K N 1.343 121.720 120.400 -0.038 0.000 2.276 153 K HA 0.300 4.597 4.320 -0.037 0.000 0.283 153 K C -0.119 176.393 176.600 -0.148 0.000 1.044 153 K CA -0.270 55.972 56.287 -0.076 0.000 0.944 153 K CB 1.107 33.560 32.500 -0.077 0.000 1.012 153 K HN 0.598 nan 8.250 nan 0.000 0.472 154 T N -0.678 113.782 114.554 -0.156 0.000 2.925 154 T HA 0.847 5.175 4.350 -0.037 0.000 0.285 154 T C -0.324 174.184 174.700 -0.320 0.000 1.021 154 T CA -1.020 60.935 62.100 -0.242 0.000 1.042 154 T CB 1.897 70.673 68.868 -0.155 0.000 1.037 154 T HN 0.502 nan 8.240 nan 0.000 0.481 155 A N 1.352 123.867 122.820 -0.509 0.000 2.524 155 A HA 1.008 5.306 4.320 -0.037 0.000 0.286 155 A C 0.129 177.389 177.584 -0.541 0.000 1.203 155 A CA -0.645 51.004 52.037 -0.647 0.000 0.736 155 A CB 1.378 19.611 19.000 -1.278 0.000 1.322 155 A HN 1.424 nan 8.150 nan 0.000 0.424 159 P HA 0.091 nan 4.420 nan 0.000 0.264 159 P C -0.761 176.633 177.300 0.157 0.000 1.183 159 P CA 0.764 63.947 63.100 0.139 0.000 0.763 159 P CB 0.681 32.463 31.700 0.136 0.000 0.807 160 Y N 2.207 122.486 120.300 -0.035 0.000 3.312 160 Y HA 0.263 4.792 4.550 -0.034 0.000 0.180 160 Y C -0.383 175.528 175.900 0.018 0.000 0.891 160 Y CA 0.052 58.110 58.100 -0.070 0.000 1.762 160 Y CB -0.018 38.325 38.460 -0.196 0.000 1.441 160 Y HN 0.347 nan 8.280 nan 0.000 0.362 161 W N 3.894 125.194 121.300 0.000 0.000 2.345 161 W HA 0.583 5.225 4.660 -0.030 0.000 0.308 161 W C -1.051 175.456 176.519 -0.021 0.000 1.273 161 W CA -0.172 57.147 57.345 -0.043 0.000 1.243 161 W CB 0.873 30.359 29.460 0.042 0.000 1.260 161 W HN 0.274 nan 8.180 nan 0.000 0.509 162 A N 6.161 128.666 122.820 -0.526 0.000 2.252 162 A HA 0.155 4.453 4.320 -0.037 0.000 0.309 162 A C 0.886 178.033 177.584 -0.729 0.000 1.285 162 A CA -0.525 51.249 52.037 -0.439 0.000 0.900 162 A CB 0.451 19.242 19.000 -0.350 0.000 1.157 162 A HN 0.816 nan 8.150 nan 0.000 0.536 163 N N 1.802 120.304 118.700 -0.330 0.000 2.039 163 N HA -0.184 4.534 4.740 -0.037 0.000 0.193 163 N C 1.853 177.245 175.510 -0.196 0.000 1.044 163 N CA 1.809 54.774 53.050 -0.141 0.000 0.847 163 N CB -0.102 38.436 38.487 0.085 0.000 1.030 163 N HN 0.887 nan 8.380 nan 0.000 0.422 164 E N 0.516 120.620 120.200 -0.159 0.000 2.118 164 E HA -0.167 4.161 4.350 -0.037 0.000 0.195 164 E C 1.561 178.042 176.600 -0.199 0.000 0.992 164 E CA 1.891 58.204 56.400 -0.146 0.000 0.804 164 E CB -0.790 28.845 29.700 -0.108 0.000 0.741 164 E HN 0.490 nan 8.360 nan 0.000 0.458 165 T N -1.991 112.401 114.554 -0.269 0.000 3.057 165 T HA 0.137 4.465 4.350 -0.037 0.000 0.254 165 T C 0.804 175.270 174.700 -0.390 0.000 1.094 165 T CA 0.265 62.196 62.100 -0.281 0.000 1.088 165 T CB -0.197 68.519 68.868 -0.253 0.000 0.934 165 T HN 0.191 nan 8.240 nan 0.000 0.497 166 K N 1.065 121.088 120.400 -0.629 0.000 3.071 166 K HA -0.126 4.172 4.320 -0.037 0.000 0.265 166 K C -0.679 175.408 176.600 -0.855 0.000 1.060 166 K CA 0.421 56.137 56.287 -0.951 0.000 0.767 166 K CB -1.892 30.370 32.500 -0.396 0.000 1.241 166 K HN 0.525 nan 8.250 nan 0.000 0.486 167 S N -0.087 115.141 115.700 -0.785 0.000 2.627 167 S HA 0.483 4.931 4.470 -0.037 0.000 0.283 167 S C -0.912 173.422 174.600 -0.442 0.000 1.127 167 S CA -1.048 56.875 58.200 -0.461 0.000 0.863 167 S CB 1.826 64.852 63.200 -0.291 0.000 1.121 167 S HN 0.294 nan 8.310 nan 0.000 0.479 168 L N 2.774 123.797 121.223 -0.333 0.000 2.500 168 L HA 0.280 4.598 4.340 -0.037 0.000 0.272 168 L C -0.168 176.540 176.870 -0.270 0.000 1.149 168 L CA 0.204 54.810 54.840 -0.391 0.000 0.897 168 L CB -0.124 41.684 42.059 -0.420 0.000 1.178 168 L HN 0.579 nan 8.230 nan 0.000 0.473 169 D N 4.408 124.670 120.400 -0.229 0.000 2.498 169 D HA -0.039 4.579 4.640 -0.037 0.000 0.229 169 D C 1.025 177.309 176.300 -0.028 0.000 1.188 169 D CA -0.048 53.884 54.000 -0.114 0.000 1.028 169 D CB 0.279 41.035 40.800 -0.073 0.000 1.087 169 D HN 0.652 nan 8.370 nan 0.000 0.510 170 L N 4.136 125.332 121.223 -0.044 0.000 2.083 170 L HA -0.115 4.203 4.340 -0.037 0.000 0.209 170 L C 1.740 178.629 176.870 0.031 0.000 1.083 170 L CA 1.519 56.358 54.840 -0.002 0.000 0.752 170 L CB -0.435 41.580 42.059 -0.073 0.000 0.899 170 L HN 0.361 nan 8.230 nan 0.000 0.433 171 N N -0.298 118.406 118.700 0.007 0.000 2.104 171 N HA -0.157 4.561 4.740 -0.037 0.000 0.190 171 N C 1.680 177.226 175.510 0.060 0.000 1.024 171 N CA 1.558 54.617 53.050 0.015 0.000 0.853 171 N CB -0.393 38.093 38.487 -0.002 0.000 1.008 171 N HN 0.555 nan 8.380 nan 0.000 0.424 172 G N 0.540 109.392 108.800 0.087 0.000 2.403 172 G HA2 -0.195 3.743 3.960 -0.037 0.000 0.216 172 G HA3 -0.195 3.743 3.960 -0.037 0.000 0.216 172 G C 1.293 176.334 174.900 0.235 0.000 1.154 172 G CA -0.035 45.143 45.100 0.130 0.000 0.784 172 G HN 0.166 nan 8.290 nan 0.000 0.538 173 F N 1.714 121.701 119.950 0.062 0.000 2.046 173 F HA 0.008 4.515 4.527 -0.034 0.000 0.297 173 F C 2.518 178.296 175.800 -0.037 0.000 1.123 173 F CA 0.914 58.956 58.000 0.069 0.000 1.199 173 F CB -0.737 38.272 39.000 0.014 0.000 0.972 173 F HN 0.037 nan 8.300 nan 0.000 0.474 174 L N -0.081 121.214 121.223 0.121 0.000 2.083 174 L HA -0.255 4.062 4.340 -0.037 0.000 0.209 174 L C 2.227 179.103 176.870 0.010 0.000 1.083 174 L CA 1.783 56.593 54.840 -0.050 0.000 0.752 174 L CB -0.968 41.036 42.059 -0.092 0.000 0.899 174 L HN 0.240 nan 8.230 nan 0.000 0.433 175 N N 0.507 119.246 118.700 0.065 0.000 2.142 175 N HA -0.161 4.557 4.740 -0.037 0.000 0.186 175 N C 1.825 177.396 175.510 0.102 0.000 1.023 175 N CA 1.508 54.599 53.050 0.068 0.000 0.852 175 N CB -0.053 38.477 38.487 0.073 0.000 0.998 175 N HN 0.250 nan 8.380 nan 0.000 0.424 176 A N 0.449 123.368 122.820 0.166 0.000 1.940 176 A HA -0.072 4.225 4.320 -0.037 0.000 0.219 176 A C 2.289 179.954 177.584 0.136 0.000 1.176 176 A CA 1.170 53.341 52.037 0.223 0.000 0.631 176 A CB -0.757 18.467 19.000 0.373 0.000 0.814 176 A HN 0.436 nan 8.150 nan 0.000 0.446 177 I N -1.339 119.260 120.570 0.048 0.000 2.286 177 I HA -0.228 3.920 4.170 -0.037 0.000 0.245 177 I C 2.671 178.825 176.117 0.061 0.000 1.104 177 I CA 1.334 62.566 61.300 -0.112 0.000 1.397 177 I CB -0.268 37.526 38.000 -0.343 0.000 1.072 177 I HN 0.271 nan 8.210 nan 0.000 0.417 178 Q N 0.727 120.546 119.800 0.033 0.000 2.167 178 Q HA -0.165 4.153 4.340 -0.037 0.000 0.202 178 Q C 1.944 177.987 176.000 0.073 0.000 0.970 178 Q CA 1.380 57.206 55.803 0.039 0.000 0.855 178 Q CB 0.026 28.771 28.738 0.011 0.000 0.911 178 Q HN 0.119 nan 8.270 nan 0.000 0.438 179 K N -0.457 119.997 120.400 0.090 0.000 2.314 179 K HA 0.260 4.557 4.320 -0.037 0.000 0.198 179 K C -0.111 176.565 176.600 0.127 0.000 1.045 179 K CA 0.415 56.763 56.287 0.102 0.000 0.988 179 K CB 0.082 32.648 32.500 0.110 0.000 0.783 179 K HN 0.158 nan 8.250 nan 0.000 0.484 180 A N 2.151 125.046 122.820 0.125 0.000 2.462 180 A HA 0.287 4.584 4.320 -0.037 0.000 0.243 180 A C -2.340 175.364 177.584 0.201 0.000 1.076 180 A CA -1.131 50.966 52.037 0.101 0.000 0.773 180 A CB -0.248 18.576 19.000 -0.293 0.000 1.010 180 A HN -0.011 nan 8.150 nan 0.000 0.493 181 P HA 0.068 nan 4.420 nan 0.000 0.264 181 P C -0.272 177.175 177.300 0.246 0.000 1.193 181 P CA 0.184 63.379 63.100 0.158 0.000 0.763 181 P CB 0.346 32.114 31.700 0.112 0.000 0.810 182 E N 2.110 122.414 120.200 0.173 0.000 2.502 182 E HA 0.099 4.426 4.350 -0.037 0.000 0.261 182 E C 1.248 177.944 176.600 0.159 0.000 0.974 182 E CA 1.176 57.638 56.400 0.104 0.000 0.936 182 E CB -0.137 29.549 29.700 -0.022 0.000 0.926 182 E HN 0.811 nan 8.360 nan 0.000 0.459 183 G N 2.563 111.509 108.800 0.244 0.000 2.141 183 G HA2 -0.273 3.665 3.960 -0.037 0.000 0.242 183 G HA3 -0.273 3.665 3.960 -0.037 0.000 0.242 183 G C 0.284 175.256 174.900 0.120 0.000 0.982 183 G CA 0.202 45.394 45.100 0.154 0.000 0.662 183 G HN 0.447 nan 8.290 nan 0.000 0.527 184 S N 0.508 116.330 115.700 0.203 0.000 2.585 184 S HA 0.565 5.013 4.470 -0.037 0.000 0.273 184 S C 0.866 175.345 174.600 -0.202 0.000 1.339 184 S CA -0.284 57.847 58.200 -0.115 0.000 1.028 184 S CB 0.748 63.761 63.200 -0.312 0.000 0.906 184 S HN 0.324 nan 8.310 nan 0.000 0.528 185 I N 2.483 122.826 120.570 -0.378 0.000 2.342 185 I HA 0.299 4.447 4.170 -0.037 0.000 0.291 185 I C -0.637 175.214 176.117 -0.443 0.000 1.010 185 I CA -0.088 60.968 61.300 -0.407 0.000 1.308 185 I CB -0.172 37.419 38.000 -0.682 0.000 1.400 185 I HN 0.447 nan 8.210 nan 0.000 0.488 186 F N 5.103 124.956 119.950 -0.162 0.000 2.382 186 F HA 0.328 4.833 4.527 -0.036 0.000 0.361 186 F C 0.219 175.989 175.800 -0.050 0.000 1.109 186 F CA -0.743 57.211 58.000 -0.077 0.000 1.031 186 F CB 1.626 40.550 39.000 -0.127 0.000 1.234 186 F HN 0.073 nan 8.300 nan 0.000 0.445 187 V N 6.012 125.986 119.914 0.101 0.000 2.439 187 V HA 0.197 4.294 4.120 -0.037 0.000 0.271 187 V C 0.035 176.286 176.094 0.261 0.000 1.040 187 V CA -0.211 62.131 62.300 0.071 0.000 1.002 187 V CB 0.388 32.147 31.823 -0.108 0.000 1.000 187 V HN 0.486 nan 8.190 nan 0.000 0.477 188 L N 5.281 126.613 121.223 0.182 0.000 2.356 188 L HA 0.522 4.839 4.340 -0.037 0.000 0.277 188 L C 0.075 177.202 176.870 0.429 0.000 0.996 188 L CA -0.620 54.438 54.840 0.364 0.000 0.822 188 L CB 1.516 43.676 42.059 0.170 0.000 1.256 188 L HN 0.586 nan 8.230 nan 0.000 0.413 189 H N 2.273 121.614 119.070 0.452 0.000 2.878 189 H HA 0.077 4.609 4.556 -0.040 0.000 0.290 189 H C 0.566 176.237 175.328 0.572 0.000 1.065 189 H CA -0.343 55.961 56.048 0.427 0.000 1.477 189 H CB 1.357 31.323 29.762 0.340 0.000 1.484 189 H HN 0.722 nan 8.280 nan 0.000 0.504 190 S N 2.588 118.615 115.700 0.544 0.000 2.387 190 S HA -0.121 4.327 4.470 -0.037 0.000 0.230 190 S C 1.098 175.969 174.600 0.452 0.000 1.035 190 S CA 1.361 59.823 58.200 0.436 0.000 1.014 190 S CB -0.053 63.273 63.200 0.209 0.000 0.836 190 S HN 0.854 nan 8.310 nan 0.000 0.466 191 C N -3.219 116.356 119.300 0.458 0.000 3.259 191 C HA 0.787 5.225 4.460 -0.037 0.000 0.344 191 C C 0.078 175.308 174.990 0.400 0.000 1.401 191 C CA -1.087 58.190 59.018 0.432 0.000 1.219 191 C CB 0.897 28.822 27.740 0.309 0.000 1.521 191 C HN 1.000 nan 8.230 nan 0.000 0.455 192 A N 0.752 123.755 122.820 0.304 0.000 2.560 192 A HA -0.132 4.166 4.320 -0.037 0.000 0.299 192 A C 0.395 178.077 177.584 0.163 0.000 1.484 192 A CA 1.345 53.469 52.037 0.145 0.000 0.749 192 A CB -2.336 16.640 19.000 -0.040 0.000 1.072 192 A HN 2.140 nan 8.150 nan 0.000 0.426 193 H N 0.763 119.933 119.070 0.167 0.000 3.195 193 H HA 0.028 4.563 4.556 -0.035 0.000 0.302 193 H C 0.219 175.540 175.328 -0.013 0.000 0.950 193 H CA 1.571 57.640 56.048 0.035 0.000 1.398 193 H CB 0.376 30.108 29.762 -0.050 0.000 1.377 193 H HN 0.639 nan 8.280 nan 0.000 0.572 194 N N 6.771 125.195 118.700 -0.460 0.000 2.408 194 N HA 0.137 4.855 4.740 -0.037 0.000 0.280 194 N C -1.908 173.262 175.510 -0.567 0.000 1.002 194 N CA -2.040 50.871 53.050 -0.233 0.000 0.907 194 N CB 1.784 40.322 38.487 0.087 0.000 1.161 194 N HN 0.419 nan 8.380 nan 0.000 0.488 195 P HA 0.011 nan 4.420 nan 0.000 0.238 195 P C 1.097 178.142 177.300 -0.426 0.000 1.183 195 P CA 0.668 63.501 63.100 -0.445 0.000 0.813 195 P CB 0.226 31.692 31.700 -0.390 0.000 0.944 196 T N -2.530 111.654 114.554 -0.617 0.000 2.737 196 T HA -0.067 4.261 4.350 -0.037 0.000 0.269 196 T C 1.754 176.450 174.700 -0.006 0.000 1.040 196 T CA 1.887 63.652 62.100 -0.558 0.000 1.142 196 T CB -1.722 66.885 68.868 -0.436 0.000 0.861 196 T HN 0.247 nan 8.240 nan 0.000 0.456 197 G N 0.610 109.498 108.800 0.148 0.000 2.143 197 G HA2 -0.152 3.786 3.960 -0.037 0.000 0.248 197 G HA3 -0.152 3.786 3.960 -0.037 0.000 0.248 197 G C -0.237 174.797 174.900 0.222 0.000 0.991 197 G CA 0.198 45.407 45.100 0.182 0.000 0.689 197 G HN 0.872 nan 8.290 nan 0.000 0.522 198 L N 1.394 122.775 121.223 0.263 0.000 2.298 198 L HA 0.760 5.077 4.340 -0.037 0.000 0.284 198 L C -0.820 176.195 176.870 0.241 0.000 1.013 198 L CA -1.207 53.780 54.840 0.244 0.000 0.824 198 L CB 1.355 43.599 42.059 0.308 0.000 1.221 198 L HN 0.080 nan 8.230 nan 0.000 0.418 199 D N 5.368 125.891 120.400 0.204 0.000 2.340 199 D HA 0.591 5.208 4.640 -0.037 0.000 0.243 199 D C -2.426 173.896 176.300 0.037 0.000 0.988 199 D CA -1.317 52.817 54.000 0.224 0.000 0.959 199 D CB 1.243 42.230 40.800 0.311 0.000 1.226 199 D HN 0.322 nan 8.370 nan 0.000 0.509 200 P HA 0.213 nan 4.420 nan 0.000 0.276 200 P C -0.061 177.155 177.300 -0.141 0.000 1.252 200 P CA -0.421 62.496 63.100 -0.305 0.000 0.802 200 P CB 0.495 31.741 31.700 -0.756 0.000 1.035 201 T N -2.443 112.068 114.554 -0.071 0.000 2.732 201 T HA 0.116 4.444 4.350 -0.037 0.000 0.287 201 T C 1.260 176.051 174.700 0.152 0.000 0.993 201 T CA -0.245 61.879 62.100 0.040 0.000 0.966 201 T CB -0.128 68.745 68.868 0.007 0.000 1.047 201 T HN 0.144 nan 8.240 nan 0.000 0.527 202 S N 0.056 115.827 115.700 0.118 0.000 2.419 202 S HA -0.095 4.352 4.470 -0.037 0.000 0.233 202 S C 1.948 176.672 174.600 0.207 0.000 1.016 202 S CA 1.113 59.371 58.200 0.097 0.000 0.974 202 S CB -0.405 62.667 63.200 -0.213 0.000 0.786 202 S HN 0.731 nan 8.310 nan 0.000 0.492 203 E N 1.025 121.291 120.200 0.110 0.000 2.076 203 E HA -0.075 4.253 4.350 -0.037 0.000 0.190 203 E C 2.243 178.895 176.600 0.087 0.000 0.979 203 E CA 0.626 57.081 56.400 0.091 0.000 0.807 203 E CB -0.162 29.557 29.700 0.032 0.000 0.761 203 E HN 0.567 nan 8.360 nan 0.000 0.454 204 Q N -0.229 119.590 119.800 0.032 0.000 2.170 204 Q HA -0.170 4.148 4.340 -0.037 0.000 0.203 204 Q C 1.783 177.761 176.000 -0.036 0.000 0.976 204 Q CA 1.181 56.947 55.803 -0.061 0.000 0.858 204 Q CB -0.146 28.500 28.738 -0.154 0.000 0.907 204 Q HN 0.406 nan 8.270 nan 0.000 0.433 205 W N -0.173 121.181 121.300 0.089 0.000 2.381 205 W HA -0.164 4.472 4.660 -0.040 0.000 0.301 205 W C 2.124 178.674 176.519 0.050 0.000 1.205 205 W CA 0.418 57.831 57.345 0.113 0.000 1.285 205 W CB -0.001 29.621 29.460 0.271 0.000 1.133 205 W HN -0.086 nan 8.180 nan 0.000 0.521 206 V N 0.386 120.492 119.914 0.320 0.000 2.332 206 V HA -0.359 3.738 4.120 -0.037 0.000 0.248 206 V C 2.058 178.196 176.094 0.074 0.000 1.055 206 V CA 1.983 64.387 62.300 0.174 0.000 1.038 206 V CB -0.903 31.009 31.823 0.149 0.000 0.651 206 V HN 0.284 nan 8.190 nan 0.000 0.450 207 Q N -0.684 119.131 119.800 0.026 0.000 2.119 207 Q HA -0.122 4.196 4.340 -0.037 0.000 0.201 207 Q C 2.251 178.177 176.000 -0.123 0.000 0.972 207 Q CA 1.621 57.390 55.803 -0.055 0.000 0.847 207 Q CB -0.191 28.495 28.738 -0.087 0.000 0.903 207 Q HN 0.599 nan 8.270 nan 0.000 0.433 208 I N -0.065 120.412 120.570 -0.155 0.000 2.202 208 I HA -0.237 3.911 4.170 -0.037 0.000 0.242 208 I C 2.197 178.231 176.117 -0.139 0.000 1.091 208 I CA 0.842 61.964 61.300 -0.296 0.000 1.368 208 I CB -0.292 37.493 38.000 -0.359 0.000 1.058 208 I HN 0.006 nan 8.210 nan 0.000 0.410 209 V N 0.670 120.604 119.914 0.033 0.000 2.407 209 V HA -0.270 3.827 4.120 -0.037 0.000 0.248 209 V C 1.982 178.069 176.094 -0.012 0.000 1.055 209 V CA 1.879 64.208 62.300 0.050 0.000 1.049 209 V CB -0.687 31.195 31.823 0.098 0.000 0.662 209 V HN 0.386 nan 8.190 nan 0.000 0.455 210 D N 0.354 120.738 120.400 -0.026 0.000 2.178 210 D HA -0.050 4.568 4.640 -0.037 0.000 0.202 210 D C 2.200 178.456 176.300 -0.074 0.000 0.974 210 D CA 1.484 55.460 54.000 -0.040 0.000 0.841 210 D CB -0.179 40.603 40.800 -0.030 0.000 0.953 210 D HN 0.442 nan 8.370 nan 0.000 0.478 211 A N 0.393 123.146 122.820 -0.112 0.000 1.929 211 A HA -0.055 4.242 4.320 -0.037 0.000 0.216 211 A C 2.303 179.796 177.584 -0.151 0.000 1.176 211 A CA 0.603 52.556 52.037 -0.139 0.000 0.628 211 A CB -0.494 18.393 19.000 -0.188 0.000 0.816 211 A HN 0.168 nan 8.150 nan 0.000 0.444 212 I N -0.406 120.071 120.570 -0.156 0.000 2.353 212 I HA -0.209 3.938 4.170 -0.037 0.000 0.248 212 I C 2.900 178.960 176.117 -0.094 0.000 1.119 212 I CA 0.908 62.138 61.300 -0.117 0.000 1.417 212 I CB -0.211 37.715 38.000 -0.123 0.000 1.078 212 I HN 0.350 nan 8.210 nan 0.000 0.421 213 A N 0.567 123.347 122.820 -0.066 0.000 1.930 213 A HA -0.206 4.091 4.320 -0.037 0.000 0.217 213 A C 2.495 180.031 177.584 -0.080 0.000 1.175 213 A CA 1.992 54.000 52.037 -0.048 0.000 0.627 213 A CB -0.726 18.260 19.000 -0.023 0.000 0.815 213 A HN 0.509 nan 8.150 nan 0.000 0.443 214 S N -0.312 115.329 115.700 -0.098 0.000 2.383 214 S HA -0.083 4.365 4.470 -0.037 0.000 0.227 214 S C 1.620 176.130 174.600 -0.150 0.000 1.026 214 S CA 1.338 59.477 58.200 -0.101 0.000 0.981 214 S CB -0.280 62.868 63.200 -0.087 0.000 0.818 214 S HN 0.523 nan 8.310 nan 0.000 0.472 215 K N 1.106 121.356 120.400 -0.250 0.000 2.444 215 K HA 0.189 4.486 4.320 -0.037 0.000 0.193 215 K C -0.220 176.077 176.600 -0.505 0.000 1.024 215 K CA 0.090 56.126 56.287 -0.419 0.000 1.077 215 K CB -0.134 32.001 32.500 -0.607 0.000 0.833 215 K HN 0.380 nan 8.250 nan 0.000 0.517 216 N N 1.853 120.377 118.700 -0.293 0.000 2.747 216 N HA -0.163 4.555 4.740 -0.037 0.000 0.249 216 N C -0.551 174.909 175.510 -0.084 0.000 1.107 216 N CA 0.804 53.764 53.050 -0.152 0.000 0.707 216 N CB -1.253 37.175 38.487 -0.099 0.000 1.054 216 N HN 0.365 nan 8.380 nan 0.000 0.555 217 H N 0.450 119.531 119.070 0.019 0.000 2.546 217 H HA 0.404 4.938 4.556 -0.036 0.000 0.365 217 H C 1.107 176.485 175.328 0.083 0.000 1.220 217 H CA -0.012 56.078 56.048 0.069 0.000 1.386 217 H CB 0.884 30.725 29.762 0.133 0.000 1.510 217 H HN 0.085 nan 8.280 nan 0.000 0.591 218 I N 1.165 121.881 120.570 0.244 0.000 2.321 218 I HA 0.283 4.430 4.170 -0.037 0.000 0.291 218 I C 0.173 176.407 176.117 0.196 0.000 0.998 218 I CA -0.693 60.726 61.300 0.199 0.000 1.227 218 I CB 1.163 39.231 38.000 0.113 0.000 1.368 218 I HN 0.458 nan 8.210 nan 0.000 0.466 219 A N 7.980 130.926 122.820 0.211 0.000 2.252 219 A HA 0.572 4.869 4.320 -0.037 0.000 0.309 219 A C -0.713 176.941 177.584 0.116 0.000 1.285 219 A CA -0.395 51.690 52.037 0.080 0.000 0.900 219 A CB 0.558 19.558 19.000 0.000 0.000 1.157 219 A HN 0.761 nan 8.150 nan 0.000 0.536 220 L N 3.451 124.685 121.223 0.019 0.000 2.276 220 L HA 0.592 4.909 4.340 -0.037 0.000 0.286 220 L C -1.488 175.396 176.870 0.023 0.000 1.024 220 L CA -0.610 54.323 54.840 0.156 0.000 0.826 220 L CB 0.393 42.543 42.059 0.152 0.000 1.211 220 L HN 0.656 nan 8.230 nan 0.000 0.422 221 F N 3.344 123.413 119.950 0.197 0.000 2.368 221 F HA 0.191 4.695 4.527 -0.037 0.000 0.362 221 F C 0.511 176.373 175.800 0.103 0.000 1.137 221 F CA -0.554 57.527 58.000 0.135 0.000 1.161 221 F CB 0.490 39.515 39.000 0.041 0.000 1.265 221 F HN 0.439 nan 8.300 nan 0.000 0.530 222 D N 3.025 123.561 120.400 0.227 0.000 2.344 222 D HA 0.053 4.670 4.640 -0.037 0.000 0.253 222 D C -0.249 176.113 176.300 0.105 0.000 1.255 222 D CA 0.066 54.148 54.000 0.136 0.000 0.894 222 D CB 0.670 41.524 40.800 0.090 0.000 1.067 222 D HN 0.349 nan 8.370 nan 0.000 0.492 223 T N 3.850 118.433 114.554 0.048 0.000 3.262 223 T HA 0.489 4.817 4.350 -0.037 0.000 0.374 223 T C 0.908 175.537 174.700 -0.119 0.000 1.504 223 T CA -0.482 61.615 62.100 -0.004 0.000 1.158 223 T CB 1.081 69.917 68.868 -0.053 0.000 1.157 223 T HN 0.401 nan 8.240 nan 0.000 0.644 224 A N 1.453 124.170 122.820 -0.172 0.000 2.197 224 A HA 0.295 4.592 4.320 -0.037 0.000 0.210 224 A C 0.390 177.639 177.584 -0.559 0.000 1.180 224 A CA 0.194 51.974 52.037 -0.428 0.000 0.846 224 A CB 0.018 18.629 19.000 -0.649 0.000 0.884 224 A HN 0.690 nan 8.150 nan 0.000 0.487 225 Y N 0.188 120.505 120.300 0.028 0.000 2.634 225 Y HA 0.314 4.839 4.550 -0.041 0.000 0.292 225 Y C 0.495 176.494 175.900 0.165 0.000 0.996 225 Y CA -0.774 57.407 58.100 0.135 0.000 1.165 225 Y CB 0.026 38.550 38.460 0.106 0.000 1.194 225 Y HN 0.320 nan 8.280 nan 0.000 0.585 226 Q N 0.902 120.791 119.800 0.150 0.000 2.271 226 Q HA 0.356 4.674 4.340 -0.037 0.000 0.273 226 Q C 1.038 177.050 176.000 0.020 0.000 1.051 226 Q CA 1.205 57.046 55.803 0.064 0.000 0.901 226 Q CB 0.355 29.073 28.738 -0.033 0.000 1.174 226 Q HN 0.856 nan 8.270 nan 0.000 0.385 227 G N 3.455 112.238 108.800 -0.028 0.000 2.176 227 G HA2 -0.258 3.680 3.960 -0.037 0.000 0.232 227 G HA3 -0.258 3.680 3.960 -0.037 0.000 0.232 227 G C 0.059 174.834 174.900 -0.208 0.000 0.986 227 G CA 0.021 45.005 45.100 -0.192 0.000 0.643 227 G HN 0.656 nan 8.290 nan 0.000 0.522 228 F N 0.785 120.748 119.950 0.021 0.000 2.717 228 F HA 0.576 5.084 4.527 -0.032 0.000 0.297 228 F C 2.449 178.260 175.800 0.018 0.000 1.113 228 F CA 1.244 59.265 58.000 0.036 0.000 1.319 228 F CB 0.236 39.311 39.000 0.125 0.000 1.097 228 F HN 0.275 nan 8.300 nan 0.000 0.595 229 A N -0.334 122.609 122.820 0.205 0.000 1.843 229 A HA -0.092 4.206 4.320 -0.037 0.000 0.213 229 A C 2.037 179.680 177.584 0.097 0.000 1.202 229 A CA 2.211 54.339 52.037 0.152 0.000 0.607 229 A CB -1.049 18.053 19.000 0.170 0.000 0.847 229 A HN 0.286 nan 8.150 nan 0.000 0.445 230 T N -5.782 108.804 114.554 0.052 0.000 3.040 230 T HA 0.451 4.779 4.350 -0.037 0.000 0.266 230 T C 1.226 175.901 174.700 -0.041 0.000 1.005 230 T CA 1.049 63.158 62.100 0.014 0.000 0.906 230 T CB 0.492 69.366 68.868 0.010 0.000 1.082 230 T HN 1.808 nan 8.240 nan 0.000 0.531 231 G N 1.215 109.963 108.800 -0.086 0.000 2.179 231 G HA2 -0.213 3.724 3.960 -0.037 0.000 0.260 231 G HA3 -0.213 3.724 3.960 -0.037 0.000 0.260 231 G C -0.299 174.471 174.900 -0.217 0.000 0.977 231 G CA 0.248 45.243 45.100 -0.176 0.000 0.641 231 G HN 0.731 nan 8.290 nan 0.000 0.533 232 D N -0.091 120.203 120.400 -0.177 0.000 2.492 232 D HA 0.476 5.094 4.640 -0.037 0.000 0.248 232 D C 1.693 177.868 176.300 -0.209 0.000 1.101 232 D CA -0.673 53.201 54.000 -0.209 0.000 0.840 232 D CB 1.250 41.971 40.800 -0.132 0.000 1.209 232 D HN 0.036 nan 8.370 nan 0.000 0.524 233 L N 2.654 123.690 121.223 -0.311 0.000 1.989 233 L HA -0.171 4.146 4.340 -0.037 0.000 0.211 233 L C 1.791 178.578 176.870 -0.138 0.000 1.071 233 L CA 1.135 55.824 54.840 -0.251 0.000 0.749 233 L CB -0.160 41.696 42.059 -0.338 0.000 0.890 233 L HN 0.480 nan 8.230 nan 0.000 0.431 234 D N -0.175 120.154 120.400 -0.118 0.000 2.144 234 D HA -0.203 4.415 4.640 -0.037 0.000 0.199 234 D C 2.093 178.376 176.300 -0.027 0.000 0.984 234 D CA 1.152 55.117 54.000 -0.059 0.000 0.834 234 D CB -0.003 40.773 40.800 -0.039 0.000 0.955 234 D HN 0.291 nan 8.370 nan 0.000 0.465 235 K N 0.682 121.062 120.400 -0.033 0.000 2.097 235 K HA -0.125 4.172 4.320 -0.037 0.000 0.205 235 K C 1.101 177.722 176.600 0.037 0.000 1.050 235 K CA 1.060 57.347 56.287 0.000 0.000 0.938 235 K CB 0.252 32.738 32.500 -0.023 0.000 0.718 235 K HN -0.109 nan 8.250 nan 0.000 0.442 236 D N -0.049 120.356 120.400 0.009 0.000 2.347 236 D HA -0.034 4.583 4.640 -0.037 0.000 0.215 236 D C 1.019 177.325 176.300 0.009 0.000 0.976 236 D CA 0.567 54.593 54.000 0.043 0.000 0.884 236 D CB 0.332 41.152 40.800 0.033 0.000 0.915 236 D HN 0.278 nan 8.370 nan 0.000 0.526 237 A N -0.446 122.350 122.820 -0.040 0.000 2.275 237 A HA -0.001 4.297 4.320 -0.037 0.000 0.212 237 A C 1.601 179.081 177.584 -0.174 0.000 1.201 237 A CA -0.270 51.689 52.037 -0.131 0.000 0.843 237 A CB -0.453 18.463 19.000 -0.139 0.000 0.873 237 A HN 0.177 nan 8.150 nan 0.000 0.492 238 Y N 1.125 121.307 120.300 -0.197 0.000 2.040 238 Y HA -0.313 4.215 4.550 -0.038 0.000 0.275 238 Y C 2.527 178.199 175.900 -0.381 0.000 1.171 238 Y CA 1.974 59.942 58.100 -0.219 0.000 1.123 238 Y CB -0.682 37.701 38.460 -0.128 0.000 0.963 238 Y HN 0.331 nan 8.280 nan 0.000 0.493 239 A N -0.559 121.817 122.820 -0.740 0.000 1.908 239 A HA -0.199 4.098 4.320 -0.037 0.000 0.218 239 A C 2.330 179.284 177.584 -1.050 0.000 1.181 239 A CA 2.428 53.753 52.037 -1.188 0.000 0.627 239 A CB -1.420 16.462 19.000 -1.863 0.000 0.818 239 A HN 0.397 nan 8.150 nan 0.000 0.445 240 V N 0.078 119.357 119.914 -1.058 0.000 2.343 240 V HA -0.161 3.936 4.120 -0.037 0.000 0.247 240 V C 1.267 176.870 176.094 -0.817 0.000 1.051 240 V CA 1.361 62.860 62.300 -1.335 0.000 1.036 240 V CB -0.844 30.433 31.823 -0.910 0.000 0.654 240 V HN 0.466 nan 8.190 nan 0.000 0.451 241 R N 0.579 120.739 120.500 -0.567 0.000 2.351 241 R HA 0.306 4.623 4.340 -0.037 0.000 0.318 241 R C 0.890 176.995 176.300 -0.325 0.000 1.055 241 R CA 0.638 56.533 56.100 -0.341 0.000 0.968 241 R CB 0.371 30.527 30.300 -0.240 0.000 0.974 241 R HN 0.562 nan 8.270 nan 0.000 0.439 242 E N 1.473 121.654 120.200 -0.032 0.000 3.408 242 E HA -0.181 4.146 4.350 -0.037 0.000 0.128 242 E C 0.549 177.142 176.600 -0.011 0.000 0.681 242 E CA 0.067 56.452 56.400 -0.025 0.000 3.040 242 E CB -0.752 28.920 29.700 -0.047 0.000 1.212 242 E HN 0.329 nan 8.360 nan 0.000 0.760 243 K N 0.948 121.342 120.400 -0.011 0.000 2.283 243 K HA 0.063 4.361 4.320 -0.037 0.000 0.202 243 K C 1.855 178.466 176.600 0.018 0.000 1.048 243 K CA 1.112 57.401 56.287 0.003 0.000 0.948 243 K CB 0.011 32.513 32.500 0.004 0.000 0.742 243 K HN 0.420 nan 8.250 nan 0.000 0.458 244 L N 1.045 122.291 121.223 0.038 0.000 2.700 244 L HA 0.072 4.389 4.340 -0.037 0.000 0.234 244 L C 1.782 178.679 176.870 0.045 0.000 1.156 244 L CA -0.063 54.809 54.840 0.054 0.000 0.946 244 L CB -0.044 42.075 42.059 0.101 0.000 1.216 244 L HN 0.019 nan 8.230 nan 0.000 0.493 245 S N -0.928 114.788 115.700 0.026 0.000 2.399 245 S HA -0.165 4.283 4.470 -0.037 0.000 0.231 245 S C 1.690 176.296 174.600 0.011 0.000 1.022 245 S CA 1.574 59.782 58.200 0.014 0.000 0.983 245 S CB -0.577 62.623 63.200 0.000 0.000 0.803 245 S HN 0.539 nan 8.310 nan 0.000 0.480 246 T N -2.161 112.400 114.554 0.011 0.000 3.182 246 T HA 0.543 4.870 4.350 -0.037 0.000 0.277 246 T C 0.911 175.618 174.700 0.012 0.000 1.013 246 T CA -0.056 62.049 62.100 0.008 0.000 0.900 246 T CB 0.476 69.345 68.868 0.002 0.000 1.098 246 T HN 0.204 nan 8.240 nan 0.000 0.543 247 V N 0.678 120.605 119.914 0.021 0.000 2.950 247 V HA 0.453 4.551 4.120 -0.037 0.000 0.231 247 V C 0.804 176.922 176.094 0.039 0.000 1.205 247 V CA 0.644 62.957 62.300 0.022 0.000 1.239 247 V CB 0.396 32.230 31.823 0.018 0.000 1.050 247 V HN 0.741 nan 8.190 nan 0.000 0.498 248 S N -0.189 115.549 115.700 0.065 0.000 2.588 248 S HA 0.547 4.995 4.470 -0.037 0.000 0.269 248 S C -3.352 171.324 174.600 0.125 0.000 1.157 248 S CA -1.176 57.083 58.200 0.097 0.000 0.824 248 S CB 1.783 65.054 63.200 0.119 0.000 1.126 248 S HN 0.160 nan 8.310 nan 0.000 0.464 249 P HA 0.300 nan 4.420 nan 0.000 0.271 249 P C -0.841 176.591 177.300 0.220 0.000 1.216 249 P CA -0.281 62.886 63.100 0.111 0.000 0.771 249 P CB 0.626 32.371 31.700 0.075 0.000 0.864 250 V N 4.594 124.595 119.914 0.146 0.000 2.370 250 V HA 0.273 4.370 4.120 -0.037 0.000 0.283 250 V C 0.114 176.349 176.094 0.235 0.000 1.023 250 V CA -0.377 62.104 62.300 0.302 0.000 0.857 250 V CB 0.103 32.105 31.823 0.298 0.000 0.985 250 V HN 0.318 nan 8.190 nan 0.000 0.443 251 F N 3.842 123.951 119.950 0.265 0.000 2.410 251 F HA 0.588 5.094 4.527 -0.036 0.000 0.349 251 F C 0.216 176.170 175.800 0.257 0.000 1.117 251 F CA -0.652 57.485 58.000 0.228 0.000 1.104 251 F CB 1.637 40.781 39.000 0.239 0.000 1.122 251 F HN 0.180 nan 8.300 nan 0.000 0.483 252 V N 2.868 122.973 119.914 0.319 0.000 2.444 252 V HA 0.281 4.378 4.120 -0.037 0.000 0.294 252 V C -0.739 175.455 176.094 0.167 0.000 1.022 252 V CA -0.833 61.596 62.300 0.214 0.000 0.850 252 V CB 1.559 33.394 31.823 0.020 0.000 0.992 252 V HN 0.846 nan 8.190 nan 0.000 0.426 253 C N 4.948 124.344 119.300 0.159 0.000 2.184 253 C HA 0.403 4.841 4.460 -0.037 0.000 0.328 253 C C 0.448 175.452 174.990 0.023 0.000 1.081 253 C CA -0.639 58.447 59.018 0.113 0.000 1.533 253 C CB -0.458 27.374 27.740 0.153 0.000 1.905 253 C HN 0.921 nan 8.230 nan 0.000 0.439 254 Q N 2.215 122.000 119.800 -0.026 0.000 2.279 254 Q HA 0.420 4.738 4.340 -0.037 0.000 0.256 254 Q C -0.131 175.751 176.000 -0.197 0.000 0.937 254 Q CA 0.308 56.020 55.803 -0.153 0.000 0.933 254 Q CB 0.874 29.501 28.738 -0.186 0.000 1.189 254 Q HN 0.726 nan 8.270 nan 0.000 0.417 255 S N 3.238 118.759 115.700 -0.299 0.000 2.503 255 S HA 0.541 4.988 4.470 -0.037 0.000 0.301 255 S C -0.732 173.634 174.600 -0.391 0.000 1.087 255 S CA -0.607 57.446 58.200 -0.245 0.000 1.042 255 S CB 0.613 63.689 63.200 -0.206 0.000 1.043 255 S HN 0.662 nan 8.310 nan 0.000 0.489 256 F N 2.260 122.181 119.950 -0.049 0.000 2.683 256 F HA 0.406 4.910 4.527 -0.038 0.000 0.306 256 F C 1.854 177.587 175.800 -0.113 0.000 1.102 256 F CA 0.018 57.995 58.000 -0.038 0.000 1.244 256 F CB 0.030 39.001 39.000 -0.049 0.000 1.029 256 F HN 0.720 nan 8.300 nan 0.000 0.545 257 A N 0.155 122.939 122.820 -0.059 0.000 1.930 257 A HA -0.142 4.155 4.320 -0.037 0.000 0.217 257 A C 2.055 179.239 177.584 -0.666 0.000 1.175 257 A CA 1.733 53.594 52.037 -0.294 0.000 0.627 257 A CB -0.156 18.736 19.000 -0.180 0.000 0.815 257 A HN 0.274 nan 8.150 nan 0.000 0.443 258 K N -0.098 120.105 120.400 -0.328 0.000 2.161 258 K HA 0.022 4.320 4.320 -0.037 0.000 0.205 258 K C 1.664 178.479 176.600 0.358 0.000 1.035 258 K CA 1.094 57.309 56.287 -0.120 0.000 0.970 258 K CB -0.355 32.059 32.500 -0.144 0.000 0.866 258 K HN 0.750 nan 8.250 nan 0.000 0.461 259 N N 0.482 119.425 118.700 0.405 0.000 2.364 259 N HA -0.138 4.580 4.740 -0.037 0.000 0.183 259 N C 1.311 177.128 175.510 0.512 0.000 1.022 259 N CA 1.086 54.381 53.050 0.409 0.000 0.883 259 N CB 0.016 38.684 38.487 0.302 0.000 0.965 259 N HN 0.106 nan 8.380 nan 0.000 0.438 260 A N -0.055 123.010 122.820 0.408 0.000 2.469 260 A HA 0.504 4.802 4.320 -0.037 0.000 0.245 260 A C 1.380 179.035 177.584 0.119 0.000 1.221 260 A CA 0.282 52.496 52.037 0.295 0.000 0.946 260 A CB 0.109 19.173 19.000 0.106 0.000 1.049 260 A HN 0.372 nan 8.150 nan 0.000 0.529 261 G N -0.024 108.803 108.800 0.045 0.000 2.273 261 G HA2 -0.260 3.678 3.960 -0.037 0.000 0.280 261 G HA3 -0.260 3.678 3.960 -0.037 0.000 0.280 261 G C 0.629 175.505 174.900 -0.040 0.000 1.047 261 G CA 0.654 45.728 45.100 -0.043 0.000 0.869 261 G HN 0.247 nan 8.290 nan 0.000 0.502 262 M N -1.477 118.046 119.600 -0.128 0.000 2.556 262 M HA 0.136 4.594 4.480 -0.037 0.000 0.245 262 M C 2.138 178.490 176.300 0.085 0.000 1.128 262 M CA 0.329 55.630 55.300 0.003 0.000 1.069 262 M CB -1.043 31.558 32.600 0.003 0.000 1.469 262 M HN 0.453 nan 8.290 nan 0.000 0.494 263 Y N 0.774 121.156 120.300 0.137 0.000 1.700 263 Y HA -0.397 4.128 4.550 -0.040 0.000 0.117 263 Y C 2.274 178.257 175.900 0.138 0.000 0.881 263 Y CA 2.161 60.343 58.100 0.137 0.000 0.585 263 Y CB -2.057 36.488 38.460 0.141 0.000 0.546 263 Y HN 0.352 nan 8.280 nan 0.000 0.716 264 G N -0.965 108.032 108.800 0.328 0.000 2.679 264 G HA2 -0.077 3.860 3.960 -0.037 0.000 0.212 264 G HA3 -0.077 3.860 3.960 -0.037 0.000 0.212 264 G C 1.210 176.214 174.900 0.173 0.000 1.137 264 G CA 0.834 46.069 45.100 0.225 0.000 0.787 264 G HN 0.426 nan 8.290 nan 0.000 0.534 265 E N 0.567 120.868 120.200 0.168 0.000 2.371 265 E HA 0.001 4.328 4.350 -0.037 0.000 0.194 265 E C 0.639 177.311 176.600 0.120 0.000 1.012 265 E CA -0.009 56.478 56.400 0.146 0.000 0.860 265 E CB 0.035 29.820 29.700 0.142 0.000 0.811 265 E HN 0.198 nan 8.360 nan 0.000 0.502 266 R N -0.179 120.393 120.500 0.120 0.000 3.209 266 R HA -0.135 4.183 4.340 -0.037 0.000 0.252 266 R C -0.328 176.031 176.300 0.099 0.000 0.958 266 R CA 0.248 56.413 56.100 0.108 0.000 0.651 266 R CB -3.120 27.240 30.300 0.100 0.000 1.142 266 R HN 0.115 nan 8.270 nan 0.000 0.441 267 V N -0.299 119.677 119.914 0.104 0.000 2.370 267 V HA 0.904 5.001 4.120 -0.037 0.000 0.283 267 V C 0.641 176.873 176.094 0.231 0.000 1.023 267 V CA 0.581 62.950 62.300 0.115 0.000 0.857 267 V CB 1.666 33.504 31.823 0.024 0.000 0.985 267 V HN 0.714 nan 8.190 nan 0.000 0.443 268 G N 4.242 113.177 108.800 0.225 0.000 2.600 268 G HA2 0.854 4.792 3.960 -0.037 0.000 0.293 268 G HA3 0.854 4.792 3.960 -0.037 0.000 0.293 268 G C -1.171 173.848 174.900 0.198 0.000 1.408 268 G CA -0.237 45.009 45.100 0.243 0.000 0.782 268 G HN 1.702 nan 8.290 nan 0.000 0.482 269 A N 0.213 122.967 122.820 -0.110 0.000 2.538 269 A HA 0.573 4.871 4.320 -0.037 0.000 0.293 269 A C -0.575 176.946 177.584 -0.105 0.000 1.065 269 A CA -0.524 51.448 52.037 -0.109 0.000 0.936 269 A CB 0.087 19.097 19.000 0.016 0.000 1.481 269 A HN 0.774 nan 8.150 nan 0.000 0.394 270 L N 1.576 122.723 121.223 -0.126 0.000 2.456 270 L HA 0.266 4.583 4.340 -0.037 0.000 0.272 270 L C 1.452 178.294 176.870 -0.046 0.000 1.189 270 L CA -0.040 54.748 54.840 -0.086 0.000 0.846 270 L CB 0.976 42.984 42.059 -0.085 0.000 1.111 270 L HN 0.756 nan 8.230 nan 0.000 0.475 271 T N 2.377 116.922 114.554 -0.014 0.000 2.795 271 T HA 0.052 4.379 4.350 -0.037 0.000 0.314 271 T C 0.261 174.954 174.700 -0.011 0.000 1.069 271 T CA -0.355 61.745 62.100 0.000 0.000 1.071 271 T CB 0.310 69.190 68.868 0.020 0.000 0.988 271 T HN 0.433 nan 8.240 nan 0.000 0.543 272 K N 3.396 123.791 120.400 -0.008 0.000 2.339 272 K HA 0.288 4.586 4.320 -0.037 0.000 0.286 272 K C -0.135 176.461 176.600 -0.007 0.000 1.050 272 K CA -0.089 56.191 56.287 -0.013 0.000 0.956 272 K CB 0.393 32.886 32.500 -0.012 0.000 0.990 272 K HN 0.649 nan 8.250 nan 0.000 0.475 273 Q N 0.510 120.303 119.800 -0.011 0.000 2.805 273 Q HA 0.227 4.545 4.340 -0.037 0.000 0.257 273 Q C -0.576 175.419 176.000 -0.009 0.000 0.977 273 Q CA -0.684 55.115 55.803 -0.006 0.000 0.901 273 Q CB 0.605 29.343 28.738 0.001 0.000 1.778 273 Q HN 0.444 nan 8.270 nan 0.000 0.441 274 A N 1.155 123.971 122.820 -0.007 0.000 1.978 274 A HA -0.204 4.094 4.320 -0.037 0.000 0.220 274 A C 1.685 179.264 177.584 -0.008 0.000 1.170 274 A CA 1.695 53.727 52.037 -0.008 0.000 0.636 274 A CB -0.423 18.573 19.000 -0.006 0.000 0.810 274 A HN 0.678 nan 8.150 nan 0.000 0.448 275 Q N 0.261 120.059 119.800 -0.004 0.000 2.439 275 Q HA -0.120 4.198 4.340 -0.037 0.000 0.211 275 Q C 1.090 177.086 176.000 -0.007 0.000 0.978 275 Q CA 0.735 56.537 55.803 -0.002 0.000 0.897 275 Q CB -0.522 28.219 28.738 0.004 0.000 0.956 275 Q HN 0.647 nan 8.270 nan 0.000 0.483 276 N N 0.629 119.321 118.700 -0.012 0.000 2.430 276 N HA -0.145 4.573 4.740 -0.037 0.000 0.186 276 N C 1.366 176.862 175.510 -0.023 0.000 1.032 276 N CA 0.722 53.759 53.050 -0.021 0.000 0.893 276 N CB -0.002 38.468 38.487 -0.030 0.000 0.957 276 N HN 0.066 nan 8.380 nan 0.000 0.442 277 K N -0.223 120.166 120.400 -0.018 0.000 2.211 277 K HA 0.068 4.366 4.320 -0.037 0.000 0.203 277 K C 1.427 178.018 176.600 -0.015 0.000 1.050 277 K CA 1.147 57.423 56.287 -0.018 0.000 0.945 277 K CB -0.020 32.472 32.500 -0.014 0.000 0.732 277 K HN 0.139 nan 8.250 nan 0.000 0.451 278 T N -0.636 113.911 114.554 -0.012 0.000 3.038 278 T HA 0.216 4.544 4.350 -0.037 0.000 0.244 278 T C 1.690 176.384 174.700 -0.010 0.000 1.016 278 T CA 0.180 62.275 62.100 -0.009 0.000 1.098 278 T CB 0.041 68.906 68.868 -0.004 0.000 0.954 278 T HN 0.003 nan 8.240 nan 0.000 0.469 279 I N 1.636 122.200 120.570 -0.010 0.000 2.264 279 I HA -0.185 3.962 4.170 -0.037 0.000 0.248 279 I C 2.566 178.670 176.117 -0.021 0.000 1.111 279 I CA 1.333 62.628 61.300 -0.009 0.000 1.382 279 I CB -0.249 37.749 38.000 -0.003 0.000 1.060 279 I HN 0.171 nan 8.210 nan 0.000 0.418 280 K N 1.108 121.490 120.400 -0.030 0.000 2.002 280 K HA -0.158 4.140 4.320 -0.037 0.000 0.209 280 K C -0.554 176.024 176.600 -0.037 0.000 1.048 280 K CA 1.640 57.900 56.287 -0.044 0.000 0.930 280 K CB -0.790 31.680 32.500 -0.050 0.000 0.714 280 K HN 0.157 nan 8.250 nan 0.000 0.438 281 P HA -0.076 nan 4.420 nan 0.000 0.220 281 P C 0.612 177.906 177.300 -0.011 0.000 1.148 281 P CA 1.435 64.524 63.100 -0.018 0.000 0.803 281 P CB 0.066 31.758 31.700 -0.014 0.000 0.782 282 A N -0.479 122.336 122.820 -0.010 0.000 1.855 282 A HA -0.132 4.166 4.320 -0.037 0.000 0.215 282 A C 2.284 179.870 177.584 0.003 0.000 1.191 282 A CA 1.730 53.765 52.037 -0.003 0.000 0.613 282 A CB -1.644 17.351 19.000 -0.009 0.000 0.829 282 A HN -0.003 nan 8.150 nan 0.000 0.442 283 V N 0.145 120.055 119.914 -0.007 0.000 2.407 283 V HA -0.233 3.865 4.120 -0.037 0.000 0.248 283 V C 2.702 178.784 176.094 -0.021 0.000 1.055 283 V CA 2.458 64.756 62.300 -0.003 0.000 1.049 283 V CB -1.360 30.432 31.823 -0.052 0.000 0.662 283 V HN 0.617 nan 8.190 nan 0.000 0.455 284 T N 0.396 114.929 114.554 -0.035 0.000 2.821 284 T HA -0.153 4.174 4.350 -0.037 0.000 0.267 284 T C 2.092 176.793 174.700 0.002 0.000 1.046 284 T CA 1.734 63.815 62.100 -0.033 0.000 1.139 284 T CB -0.307 68.539 68.868 -0.036 0.000 0.871 284 T HN 0.739 nan 8.240 nan 0.000 0.454 285 S N 1.457 117.167 115.700 0.017 0.000 2.406 285 S HA -0.075 4.373 4.470 -0.037 0.000 0.228 285 S C 2.033 176.673 174.600 0.067 0.000 1.020 285 S CA 0.410 58.629 58.200 0.033 0.000 0.965 285 S CB -0.324 62.893 63.200 0.029 0.000 0.798 285 S HN 0.293 nan 8.310 nan 0.000 0.488 286 Q N 1.209 121.071 119.800 0.103 0.000 2.119 286 Q HA 0.139 4.456 4.340 -0.037 0.000 0.201 286 Q C 2.334 178.453 176.000 0.198 0.000 0.972 286 Q CA 1.019 56.941 55.803 0.198 0.000 0.847 286 Q CB -0.523 28.394 28.738 0.299 0.000 0.903 286 Q HN 0.575 nan 8.270 nan 0.000 0.433 287 L N -0.026 121.271 121.223 0.122 0.000 2.056 287 L HA -0.108 4.210 4.340 -0.037 0.000 0.207 287 L C 2.446 179.351 176.870 0.059 0.000 1.078 287 L CA 0.975 55.858 54.840 0.073 0.000 0.749 287 L CB -0.614 41.431 42.059 -0.024 0.000 0.901 287 L HN 0.101 nan 8.230 nan 0.000 0.433 288 A N 0.093 122.939 122.820 0.043 0.000 1.972 288 A HA -0.247 4.051 4.320 -0.037 0.000 0.219 288 A C 2.278 179.885 177.584 0.039 0.000 1.169 288 A CA 1.889 53.944 52.037 0.031 0.000 0.635 288 A CB -0.347 18.665 19.000 0.018 0.000 0.810 288 A HN 0.218 nan 8.150 nan 0.000 0.446 289 K N 0.272 120.706 120.400 0.057 0.000 2.097 289 K HA 0.030 4.328 4.320 -0.037 0.000 0.205 289 K C 1.540 178.173 176.600 0.056 0.000 1.050 289 K CA 1.356 57.676 56.287 0.055 0.000 0.938 289 K CB -0.492 32.052 32.500 0.073 0.000 0.718 289 K HN 0.520 nan 8.250 nan 0.000 0.442 290 I N 0.083 120.697 120.570 0.074 0.000 2.202 290 I HA -0.246 3.902 4.170 -0.037 0.000 0.242 290 I C 2.099 178.252 176.117 0.061 0.000 1.091 290 I CA 1.165 62.505 61.300 0.068 0.000 1.368 290 I CB -0.208 37.840 38.000 0.079 0.000 1.058 290 I HN 0.098 nan 8.210 nan 0.000 0.410 291 I N 0.342 120.946 120.570 0.056 0.000 2.226 291 I HA -0.296 3.851 4.170 -0.037 0.000 0.245 291 I C 2.759 178.896 176.117 0.033 0.000 1.100 291 I CA 1.105 62.436 61.300 0.051 0.000 1.374 291 I CB -0.329 37.695 38.000 0.041 0.000 1.057 291 I HN 0.192 nan 8.210 nan 0.000 0.413 292 R N 1.694 122.206 120.500 0.020 0.000 2.073 292 R HA -0.161 4.156 4.340 -0.037 0.000 0.234 292 R C 2.310 178.613 176.300 0.005 0.000 1.134 292 R CA 2.334 58.434 56.100 -0.000 0.000 0.952 292 R CB -0.872 29.425 30.300 -0.005 0.000 0.850 292 R HN 0.456 nan 8.270 nan 0.000 0.433 293 S N -0.999 114.713 115.700 0.019 0.000 2.561 293 S HA 0.030 4.477 4.470 -0.037 0.000 0.225 293 S C 1.321 175.939 174.600 0.030 0.000 0.977 293 S CA 0.806 59.018 58.200 0.021 0.000 0.926 293 S CB 0.018 63.232 63.200 0.023 0.000 0.769 293 S HN 0.515 nan 8.310 nan 0.000 0.533 294 E N 0.437 120.663 120.200 0.043 0.000 2.288 294 E HA 0.114 4.442 4.350 -0.037 0.000 0.200 294 E C 1.550 178.173 176.600 0.039 0.000 0.880 294 E CA 0.855 57.288 56.400 0.054 0.000 0.971 294 E CB 0.692 30.454 29.700 0.104 0.000 0.954 294 E HN 0.484 nan 8.360 nan 0.000 0.489 295 V N -2.868 117.069 119.914 0.038 0.000 3.398 295 V HA 0.332 4.430 4.120 -0.037 0.000 0.298 295 V C 1.032 177.136 176.094 0.016 0.000 1.496 295 V CA 0.504 62.823 62.300 0.031 0.000 1.044 295 V CB 0.829 32.677 31.823 0.043 0.000 0.880 295 V HN 0.265 nan 8.190 nan 0.000 0.443 296 S N 1.677 117.376 115.700 -0.001 0.000 1.552 296 S HA -0.290 4.157 4.470 -0.037 0.000 0.237 296 S C 0.326 174.895 174.600 -0.051 0.000 0.756 296 S CA 2.611 60.785 58.200 -0.042 0.000 1.349 296 S CB -1.661 61.495 63.200 -0.074 0.000 1.675 296 S HN 1.522 nan 8.310 nan 0.000 0.517 297 N N 0.569 119.256 118.700 -0.023 0.000 2.710 297 N HA 0.710 5.427 4.740 -0.037 0.000 0.257 297 N C -3.537 172.002 175.510 0.048 0.000 1.327 297 N CA -1.555 51.495 53.050 0.001 0.000 0.861 297 N CB 1.165 39.634 38.487 -0.029 0.000 1.532 297 N HN 0.211 nan 8.380 nan 0.000 0.499 298 P HA 0.291 nan 4.420 nan 0.000 0.275 298 P C -2.493 174.857 177.300 0.083 0.000 1.228 298 P CA -0.881 62.259 63.100 0.066 0.000 0.786 298 P CB -0.057 31.677 31.700 0.057 0.000 0.927 299 P HA 0.021 nan 4.420 nan 0.000 0.267 299 P C 0.004 177.363 177.300 0.098 0.000 1.205 299 P CA 0.156 63.315 63.100 0.098 0.000 0.765 299 P CB 0.876 32.634 31.700 0.097 0.000 0.828 300 A N 3.510 126.401 122.820 0.118 0.000 1.878 300 A HA -0.169 4.129 4.320 -0.037 0.000 0.213 300 A C 2.080 179.742 177.584 0.129 0.000 1.192 300 A CA 0.810 52.911 52.037 0.107 0.000 0.619 300 A CB -1.577 17.483 19.000 0.099 0.000 0.837 300 A HN 0.532 nan 8.150 nan 0.000 0.446 301 Y N 1.080 121.419 120.300 0.065 0.000 2.053 301 Y HA -0.202 4.324 4.550 -0.039 0.000 0.277 301 Y C 2.564 178.481 175.900 0.030 0.000 1.159 301 Y CA 1.735 59.882 58.100 0.078 0.000 1.125 301 Y CB -0.889 37.647 38.460 0.128 0.000 0.969 301 Y HN 0.246 nan 8.280 nan 0.000 0.492 302 G N -0.668 108.164 108.800 0.054 0.000 2.440 302 G HA2 -0.296 3.641 3.960 -0.037 0.000 0.218 302 G HA3 -0.296 3.641 3.960 -0.037 0.000 0.218 302 G C 1.836 176.640 174.900 -0.160 0.000 1.154 302 G CA 1.234 46.293 45.100 -0.068 0.000 0.767 302 G HN 0.635 nan 8.290 nan 0.000 0.552 303 A N 0.750 123.509 122.820 -0.102 0.000 1.933 303 A HA -0.009 4.288 4.320 -0.037 0.000 0.218 303 A C 2.387 179.861 177.584 -0.185 0.000 1.175 303 A CA 1.908 53.865 52.037 -0.134 0.000 0.628 303 A CB -0.249 18.716 19.000 -0.059 0.000 0.814 303 A HN 0.280 nan 8.150 nan 0.000 0.444 304 K N -0.089 120.203 120.400 -0.180 0.000 2.026 304 K HA -0.086 4.212 4.320 -0.037 0.000 0.208 304 K C 1.885 178.322 176.600 -0.270 0.000 1.048 304 K CA 1.462 57.631 56.287 -0.196 0.000 0.929 304 K CB -0.624 31.774 32.500 -0.169 0.000 0.713 304 K HN 0.611 nan 8.250 nan 0.000 0.439 305 I N 0.948 121.299 120.570 -0.364 0.000 2.142 305 I HA -0.264 3.884 4.170 -0.037 0.000 0.240 305 I C 2.435 178.335 176.117 -0.360 0.000 1.078 305 I CA 1.038 62.119 61.300 -0.364 0.000 1.343 305 I CB -0.523 37.240 38.000 -0.396 0.000 1.046 305 I HN -0.164 nan 8.210 nan 0.000 0.405 306 V N 1.155 120.821 119.914 -0.414 0.000 2.332 306 V HA -0.307 3.790 4.120 -0.037 0.000 0.248 306 V C 2.726 178.525 176.094 -0.492 0.000 1.055 306 V CA 2.059 64.021 62.300 -0.563 0.000 1.038 306 V CB -1.103 30.257 31.823 -0.770 0.000 0.651 306 V HN 0.517 nan 8.190 nan 0.000 0.450 307 A N -0.133 122.469 122.820 -0.363 0.000 1.933 307 A HA -0.245 4.053 4.320 -0.037 0.000 0.218 307 A C 2.226 179.678 177.584 -0.220 0.000 1.175 307 A CA 2.177 54.058 52.037 -0.259 0.000 0.628 307 A CB -0.461 18.428 19.000 -0.186 0.000 0.814 307 A HN 0.459 nan 8.150 nan 0.000 0.444 308 K N -0.109 120.156 120.400 -0.225 0.000 2.097 308 K HA 0.017 4.315 4.320 -0.037 0.000 0.205 308 K C 1.768 178.249 176.600 -0.199 0.000 1.050 308 K CA 1.301 57.477 56.287 -0.185 0.000 0.938 308 K CB -0.475 31.915 32.500 -0.184 0.000 0.718 308 K HN 0.469 nan 8.250 nan 0.000 0.442 309 L N -0.055 121.001 121.223 -0.278 0.000 2.156 309 L HA -0.009 4.309 4.340 -0.037 0.000 0.208 309 L C 1.681 178.388 176.870 -0.273 0.000 1.095 309 L CA 0.981 55.636 54.840 -0.309 0.000 0.770 309 L CB 0.008 41.777 42.059 -0.484 0.000 0.914 309 L HN 0.183 nan 8.230 nan 0.000 0.439 310 L N -0.840 120.215 121.223 -0.279 0.000 2.270 310 L HA -0.060 4.257 4.340 -0.037 0.000 0.210 310 L C 2.180 179.002 176.870 -0.081 0.000 1.104 310 L CA 0.743 55.487 54.840 -0.161 0.000 0.804 310 L CB -0.234 41.725 42.059 -0.166 0.000 0.937 310 L HN 0.252 nan 8.230 nan 0.000 0.450 311 E N -0.736 119.404 120.200 -0.100 0.000 2.318 311 E HA -0.002 4.326 4.350 -0.037 0.000 0.193 311 E C 0.069 176.635 176.600 -0.058 0.000 0.998 311 E CA 0.335 56.696 56.400 -0.066 0.000 0.859 311 E CB 0.342 29.999 29.700 -0.072 0.000 0.812 311 E HN 0.281 nan 8.360 nan 0.000 0.492 312 T N 3.280 117.790 114.554 -0.073 0.000 2.762 312 T HA 0.092 4.420 4.350 -0.037 0.000 0.303 312 T C -1.832 172.837 174.700 -0.052 0.000 0.977 312 T CA -1.580 60.483 62.100 -0.061 0.000 0.961 312 T CB 1.419 70.243 68.868 -0.073 0.000 0.944 312 T HN -0.016 nan 8.240 nan 0.000 0.481 313 P HA -0.221 nan 4.420 nan 0.000 0.217 313 P C 1.252 178.526 177.300 -0.043 0.000 1.151 313 P CA 1.206 64.285 63.100 -0.035 0.000 0.849 313 P CB 0.530 32.217 31.700 -0.023 0.000 0.787 314 E N -0.534 119.643 120.200 -0.038 0.000 2.072 314 E HA -0.136 4.192 4.350 -0.037 0.000 0.190 314 E C 1.920 178.499 176.600 -0.035 0.000 0.982 314 E CA 0.675 57.055 56.400 -0.032 0.000 0.803 314 E CB -0.306 29.378 29.700 -0.027 0.000 0.755 314 E HN 0.034 nan 8.360 nan 0.000 0.453 315 L N 0.686 121.882 121.223 -0.045 0.000 2.217 315 L HA -0.057 4.260 4.340 -0.037 0.000 0.211 315 L C 2.345 179.206 176.870 -0.015 0.000 1.107 315 L CA 1.443 56.256 54.840 -0.044 0.000 0.783 315 L CB -0.537 41.471 42.059 -0.084 0.000 0.919 315 L HN 0.138 nan 8.230 nan 0.000 0.442 316 T N -1.596 112.933 114.554 -0.042 0.000 2.857 316 T HA -0.128 4.199 4.350 -0.037 0.000 0.266 316 T C 1.785 176.322 174.700 -0.272 0.000 1.048 316 T CA 0.967 63.039 62.100 -0.047 0.000 1.139 316 T CB 0.053 68.877 68.868 -0.073 0.000 0.874 316 T HN 0.114 nan 8.240 nan 0.000 0.455 317 E N 1.003 121.090 120.200 -0.189 0.000 2.107 317 E HA -0.062 4.266 4.350 -0.037 0.000 0.191 317 E C 2.234 178.814 176.600 -0.032 0.000 0.982 317 E CA 0.771 57.075 56.400 -0.161 0.000 0.809 317 E CB -0.215 29.445 29.700 -0.066 0.000 0.756 317 E HN 0.314 nan 8.360 nan 0.000 0.459 318 Q N -0.964 118.847 119.800 0.017 0.000 2.119 318 Q HA -0.130 4.188 4.340 -0.037 0.000 0.201 318 Q C 1.682 177.777 176.000 0.159 0.000 0.972 318 Q CA 1.571 57.416 55.803 0.070 0.000 0.847 318 Q CB -0.637 28.129 28.738 0.047 0.000 0.903 318 Q HN 0.420 nan 8.270 nan 0.000 0.433 319 W N 0.585 121.860 121.300 -0.042 0.000 2.335 319 W HA -0.199 4.438 4.660 -0.039 0.000 0.311 319 W C 1.664 178.265 176.519 0.137 0.000 1.213 319 W CA 2.204 59.563 57.345 0.024 0.000 1.274 319 W CB -0.839 28.631 29.460 0.017 0.000 1.148 319 W HN 0.360 nan 8.180 nan 0.000 0.498 320 H N 0.288 119.315 119.070 -0.070 0.000 2.352 320 H HA -0.095 4.438 4.556 -0.038 0.000 0.299 320 H C 2.025 177.254 175.328 -0.165 0.000 1.097 320 H CA 2.132 58.019 56.048 -0.269 0.000 1.311 320 H CB -0.678 28.990 29.762 -0.157 0.000 1.377 320 H HN 0.222 nan 8.280 nan 0.000 0.504 321 K N 0.042 120.491 120.400 0.083 0.000 2.211 321 K HA -0.085 4.212 4.320 -0.037 0.000 0.203 321 K C 1.410 178.047 176.600 0.062 0.000 1.050 321 K CA 1.162 57.480 56.287 0.053 0.000 0.945 321 K CB 0.237 32.778 32.500 0.069 0.000 0.732 321 K HN 0.234 nan 8.250 nan 0.000 0.451 322 D N 0.645 121.111 120.400 0.110 0.000 2.224 322 D HA -0.063 4.555 4.640 -0.037 0.000 0.205 322 D C 1.731 178.069 176.300 0.063 0.000 0.965 322 D CA 1.055 55.183 54.000 0.213 0.000 0.852 322 D CB 0.072 41.036 40.800 0.275 0.000 0.947 322 D HN 0.190 nan 8.370 nan 0.000 0.494 323 M N 0.303 119.826 119.600 -0.129 0.000 2.288 323 M HA -0.079 4.378 4.480 -0.037 0.000 0.266 323 M C 2.231 178.339 176.300 -0.319 0.000 1.072 323 M CA 0.702 55.792 55.300 -0.348 0.000 1.132 323 M CB 0.170 32.452 32.600 -0.529 0.000 1.386 323 M HN -0.019 nan 8.290 nan 0.000 0.432 324 V N -3.588 116.210 119.914 -0.193 0.000 2.591 324 V HA -0.084 4.014 4.120 -0.037 0.000 0.249 324 V C 1.933 177.963 176.094 -0.107 0.000 1.053 324 V CA 1.751 63.967 62.300 -0.140 0.000 1.068 324 V CB -1.321 30.448 31.823 -0.090 0.000 0.689 324 V HN 0.295 nan 8.190 nan 0.000 0.462 325 T N 0.929 115.430 114.554 -0.088 0.000 2.746 325 T HA -0.093 4.234 4.350 -0.037 0.000 0.267 325 T C 1.908 176.500 174.700 -0.181 0.000 1.039 325 T CA 2.530 64.572 62.100 -0.097 0.000 1.142 325 T CB -0.341 68.502 68.868 -0.041 0.000 0.866 325 T HN 0.444 nan 8.240 nan 0.000 0.444 326 M N 0.714 120.149 119.600 -0.274 0.000 2.200 326 M HA -0.031 4.427 4.480 -0.037 0.000 0.265 326 M C 2.624 178.915 176.300 -0.016 0.000 1.066 326 M CA 1.114 56.211 55.300 -0.338 0.000 1.127 326 M CB -0.252 31.993 32.600 -0.592 0.000 1.379 326 M HN 0.131 nan 8.290 nan 0.000 0.420 327 S N 0.004 115.653 115.700 -0.084 0.000 2.387 327 S HA -0.066 4.382 4.470 -0.037 0.000 0.226 327 S C 2.048 176.673 174.600 0.041 0.000 1.026 327 S CA 1.234 59.446 58.200 0.020 0.000 0.972 327 S CB -0.137 63.024 63.200 -0.064 0.000 0.814 327 S HN 0.375 nan 8.310 nan 0.000 0.477 328 S N 1.757 117.457 115.700 -0.001 0.000 2.383 328 S HA -0.129 4.319 4.470 -0.037 0.000 0.227 328 S C 1.924 176.543 174.600 0.031 0.000 1.026 328 S CA 1.411 59.616 58.200 0.009 0.000 0.981 328 S CB -0.144 63.047 63.200 -0.015 0.000 0.818 328 S HN 0.660 nan 8.310 nan 0.000 0.472 329 R N 1.125 121.648 120.500 0.039 0.000 2.240 329 R HA 0.285 4.602 4.340 -0.037 0.000 0.203 329 R C 1.647 177.993 176.300 0.077 0.000 1.011 329 R CA 0.821 56.950 56.100 0.048 0.000 1.007 329 R CB -0.663 29.652 30.300 0.025 0.000 0.911 329 R HN 0.336 nan 8.270 nan 0.000 0.468 330 I N 0.585 121.226 120.570 0.118 0.000 2.406 330 I HA -0.115 4.032 4.170 -0.037 0.000 0.249 330 I C 1.338 177.513 176.117 0.097 0.000 1.122 330 I CA 1.247 62.615 61.300 0.112 0.000 1.431 330 I CB -0.171 37.922 38.000 0.154 0.000 1.087 330 I HN 0.232 nan 8.210 nan 0.000 0.424 331 T N 0.472 115.091 114.554 0.107 0.000 2.821 331 T HA -0.198 4.130 4.350 -0.037 0.000 0.267 331 T C 1.908 176.719 174.700 0.184 0.000 1.046 331 T CA 1.227 63.411 62.100 0.140 0.000 1.139 331 T CB -0.113 68.830 68.868 0.125 0.000 0.871 331 T HN 0.263 nan 8.240 nan 0.000 0.454 332 K N 0.466 120.932 120.400 0.110 0.000 2.148 332 K HA -0.002 4.295 4.320 -0.037 0.000 0.204 332 K C 1.989 178.656 176.600 0.112 0.000 1.050 332 K CA 0.996 57.336 56.287 0.088 0.000 0.942 332 K CB -0.039 32.483 32.500 0.036 0.000 0.724 332 K HN 0.164 nan 8.250 nan 0.000 0.446 333 M N 0.348 119.999 119.600 0.084 0.000 2.506 333 M HA 0.010 4.468 4.480 -0.037 0.000 0.260 333 M C 1.696 178.033 176.300 0.062 0.000 1.104 333 M CA 1.067 56.402 55.300 0.058 0.000 1.112 333 M CB -0.342 32.270 32.600 0.020 0.000 1.401 333 M HN 0.149 nan 8.290 nan 0.000 0.473 334 R N -0.927 119.622 120.500 0.081 0.000 2.073 334 R HA -0.067 4.250 4.340 -0.037 0.000 0.229 334 R C 2.101 178.402 176.300 0.002 0.000 1.120 334 R CA 0.903 57.020 56.100 0.029 0.000 0.967 334 R CB -0.237 30.072 30.300 0.015 0.000 0.862 334 R HN 0.488 nan 8.270 nan 0.000 0.436 335 H N 0.003 119.097 119.070 0.039 0.000 2.357 335 H HA 0.004 4.538 4.556 -0.037 0.000 0.301 335 H C 2.067 177.431 175.328 0.059 0.000 1.082 335 H CA 1.469 57.543 56.048 0.044 0.000 1.342 335 H CB 0.039 29.824 29.762 0.038 0.000 1.389 335 H HN 0.253 nan 8.280 nan 0.000 0.511 336 A N 1.139 124.076 122.820 0.194 0.000 1.933 336 A HA -0.138 4.160 4.320 -0.037 0.000 0.218 336 A C 2.447 180.151 177.584 0.200 0.000 1.175 336 A CA 1.226 53.382 52.037 0.198 0.000 0.628 336 A CB -0.585 18.501 19.000 0.142 0.000 0.814 336 A HN 0.279 nan 8.150 nan 0.000 0.444 337 L N -0.561 120.705 121.223 0.071 0.000 2.044 337 L HA -0.023 4.295 4.340 -0.037 0.000 0.205 337 L C 2.385 179.255 176.870 -0.000 0.000 1.075 337 L CA 1.976 56.813 54.840 -0.006 0.000 0.747 337 L CB -0.637 41.392 42.059 -0.049 0.000 0.903 337 L HN 0.356 nan 8.230 nan 0.000 0.435 338 R N 0.081 120.587 120.500 0.010 0.000 2.070 338 R HA -0.172 4.146 4.340 -0.037 0.000 0.233 338 R C 1.855 178.182 176.300 0.045 0.000 1.137 338 R CA 2.089 58.200 56.100 0.017 0.000 0.945 338 R CB -0.808 29.491 30.300 -0.002 0.000 0.845 338 R HN 0.427 nan 8.270 nan 0.000 0.430 339 D N -0.451 119.991 120.400 0.070 0.000 2.149 339 D HA -0.142 4.476 4.640 -0.037 0.000 0.198 339 D C 1.934 178.232 176.300 -0.004 0.000 0.990 339 D CA 1.313 55.339 54.000 0.044 0.000 0.839 339 D CB -0.414 40.414 40.800 0.048 0.000 0.948 339 D HN 0.444 nan 8.370 nan 0.000 0.460 340 H N -0.496 118.555 119.070 -0.032 0.000 2.357 340 H HA -0.013 4.521 4.556 -0.037 0.000 0.301 340 H C 1.801 177.074 175.328 -0.092 0.000 1.082 340 H CA 0.618 56.633 56.048 -0.056 0.000 1.342 340 H CB -0.032 29.689 29.762 -0.069 0.000 1.389 340 H HN -0.005 nan 8.280 nan 0.000 0.511 341 L N -0.138 121.070 121.223 -0.025 0.000 2.191 341 L HA -0.127 4.190 4.340 -0.037 0.000 0.212 341 L C 2.183 179.020 176.870 -0.054 0.000 1.103 341 L CA 0.996 55.730 54.840 -0.177 0.000 0.769 341 L CB -0.555 41.221 42.059 -0.473 0.000 0.908 341 L HN 0.186 nan 8.230 nan 0.000 0.438 342 V N -0.914 119.009 119.914 0.016 0.000 2.407 342 V HA -0.224 3.873 4.120 -0.037 0.000 0.245 342 V C 2.541 178.649 176.094 0.024 0.000 1.041 342 V CA 1.356 63.693 62.300 0.061 0.000 1.040 342 V CB -0.386 31.477 31.823 0.066 0.000 0.671 342 V HN 0.432 nan 8.190 nan 0.000 0.455 343 K N 0.155 120.548 120.400 -0.013 0.000 2.057 343 K HA -0.137 4.161 4.320 -0.037 0.000 0.207 343 K C 1.954 178.546 176.600 -0.014 0.000 1.049 343 K CA 1.541 57.809 56.287 -0.033 0.000 0.931 343 K CB -0.177 32.266 32.500 -0.094 0.000 0.714 343 K HN 0.405 nan 8.250 nan 0.000 0.440 344 L N -0.194 121.022 121.223 -0.012 0.000 2.465 344 L HA 0.066 4.384 4.340 -0.037 0.000 0.224 344 L C 1.160 178.035 176.870 0.009 0.000 1.145 344 L CA 0.560 55.394 54.840 -0.010 0.000 0.834 344 L CB -0.266 41.773 42.059 -0.033 0.000 0.944 344 L HN 0.534 nan 8.230 nan 0.000 0.451 345 G N 0.559 109.377 108.800 0.029 0.000 2.198 345 G HA2 -0.272 3.665 3.960 -0.037 0.000 0.260 345 G HA3 -0.272 3.665 3.960 -0.037 0.000 0.260 345 G C 0.304 175.258 174.900 0.090 0.000 1.025 345 G CA 0.354 45.489 45.100 0.060 0.000 0.769 345 G HN 0.291 nan 8.290 nan 0.000 0.507 346 T N 2.025 116.634 114.554 0.093 0.000 2.871 346 T HA 0.349 4.677 4.350 -0.037 0.000 0.296 346 T C -1.568 173.321 174.700 0.313 0.000 0.998 346 T CA 0.025 62.214 62.100 0.148 0.000 1.162 346 T CB 0.857 69.731 68.868 0.011 0.000 0.947 346 T HN 0.206 nan 8.240 nan 0.000 0.536 347 P HA 0.309 nan 4.420 nan 0.000 0.264 347 P C 0.710 178.165 177.300 0.259 0.000 1.183 347 P CA 1.001 64.229 63.100 0.214 0.000 0.763 347 P CB 0.159 31.953 31.700 0.158 0.000 0.807 348 G N 2.088 110.949 108.800 0.103 0.000 2.610 348 G HA2 -0.151 3.786 3.960 -0.037 0.000 0.304 348 G HA3 -0.151 3.786 3.960 -0.037 0.000 0.304 348 G C -0.980 173.822 174.900 -0.162 0.000 1.309 348 G CA -0.590 44.459 45.100 -0.085 0.000 0.906 348 G HN 0.734 nan 8.290 nan 0.000 0.521 349 N N -0.987 117.475 118.700 -0.397 0.000 2.361 349 N HA 0.712 5.430 4.740 -0.037 0.000 0.302 349 N C -0.199 174.980 175.510 -0.551 0.000 1.074 349 N CA -0.790 52.094 53.050 -0.277 0.000 0.850 349 N CB 1.057 39.464 38.487 -0.132 0.000 1.228 349 N HN 0.599 nan 8.380 nan 0.000 0.491 350 W N 1.085 122.451 121.300 0.109 0.000 2.407 350 W HA 0.331 4.967 4.660 -0.040 0.000 0.370 350 W C 0.312 176.763 176.519 -0.112 0.000 0.928 350 W CA -0.402 56.955 57.345 0.020 0.000 2.005 350 W CB 0.746 30.192 29.460 -0.024 0.000 1.171 350 W HN 0.514 nan 8.180 nan 0.000 0.572 351 D N 0.022 120.496 120.400 0.123 0.000 2.312 351 D HA -0.155 4.463 4.640 -0.037 0.000 0.211 351 D C 2.145 178.479 176.300 0.057 0.000 0.964 351 D CA 1.138 55.177 54.000 0.064 0.000 0.877 351 D CB -0.233 40.607 40.800 0.067 0.000 0.924 351 D HN 0.453 nan 8.370 nan 0.000 0.515 352 H N 0.403 119.530 119.070 0.096 0.000 2.489 352 H HA -0.018 4.515 4.556 -0.038 0.000 0.293 352 H C 2.134 177.558 175.328 0.160 0.000 1.066 352 H CA 0.411 56.540 56.048 0.135 0.000 1.305 352 H CB -0.539 29.332 29.762 0.181 0.000 1.386 352 H HN 0.204 nan 8.280 nan 0.000 0.551 353 I N 0.866 121.301 120.570 -0.226 0.000 2.252 353 I HA -0.182 3.965 4.170 -0.037 0.000 0.245 353 I C 2.321 178.418 176.117 -0.033 0.000 1.102 353 I CA 0.761 62.007 61.300 -0.090 0.000 1.385 353 I CB -0.078 37.858 38.000 -0.108 0.000 1.064 353 I HN 0.061 nan 8.210 nan 0.000 0.414 354 V N 0.975 120.841 119.914 -0.081 0.000 2.871 354 V HA -0.134 3.964 4.120 -0.037 0.000 0.256 354 V C 1.572 177.646 176.094 -0.034 0.000 1.082 354 V CA 1.621 63.835 62.300 -0.144 0.000 1.105 354 V CB -0.875 30.758 31.823 -0.318 0.000 0.713 354 V HN 0.471 nan 8.190 nan 0.000 0.473 355 N N -0.971 117.748 118.700 0.032 0.000 2.392 355 N HA 0.034 4.752 4.740 -0.037 0.000 0.177 355 N C 0.709 176.286 175.510 0.112 0.000 1.066 355 N CA -0.056 53.040 53.050 0.076 0.000 0.895 355 N CB 0.234 38.776 38.487 0.093 0.000 0.988 355 N HN 0.543 nan 8.380 nan 0.000 0.457 356 Q N 0.582 120.463 119.800 0.136 0.000 2.312 356 Q HA 0.375 4.692 4.340 -0.037 0.000 0.236 356 Q C -0.294 175.778 176.000 0.120 0.000 0.965 356 Q CA -0.591 55.308 55.803 0.161 0.000 0.894 356 Q CB 1.486 30.347 28.738 0.205 0.000 1.225 356 Q HN 0.320 nan 8.270 nan 0.000 0.478 357 C N -1.380 117.993 119.300 0.120 0.000 2.822 357 C HA 1.005 5.443 4.460 -0.037 0.000 0.341 357 C C 0.777 175.793 174.990 0.043 0.000 1.301 357 C CA 0.292 59.366 59.018 0.094 0.000 1.706 357 C CB 0.575 28.382 27.740 0.112 0.000 2.178 357 C HN 1.084 nan 8.230 nan 0.000 0.481 358 G N 0.979 109.790 108.800 0.019 0.000 2.513 358 G HA2 -0.173 3.764 3.960 -0.037 0.000 0.227 358 G HA3 -0.173 3.764 3.960 -0.037 0.000 0.227 358 G C -0.000 174.762 174.900 -0.230 0.000 1.176 358 G CA 0.418 45.437 45.100 -0.135 0.000 0.967 358 G HN 1.284 nan 8.290 nan 0.000 0.587 359 M N -0.220 119.023 119.600 -0.595 0.000 2.308 359 M HA 0.531 4.989 4.480 -0.037 0.000 0.269 359 M C -0.368 175.558 176.300 -0.624 0.000 1.040 359 M CA 0.179 55.079 55.300 -0.666 0.000 1.024 359 M CB 0.415 32.414 32.600 -1.003 0.000 1.465 359 M HN 0.284 nan 8.290 nan 0.000 0.517 360 F N -1.292 118.586 119.950 -0.120 0.000 2.618 360 F HA 0.623 5.131 4.527 -0.031 0.000 0.332 360 F C 0.053 175.865 175.800 0.020 0.000 1.061 360 F CA -1.299 56.678 58.000 -0.038 0.000 0.974 360 F CB 1.608 40.585 39.000 -0.039 0.000 1.310 360 F HN -0.311 nan 8.300 nan 0.000 0.491 361 S N 0.685 116.570 115.700 0.308 0.000 2.677 361 S HA 0.457 4.905 4.470 -0.037 0.000 0.283 361 S C -1.608 173.168 174.600 0.293 0.000 1.159 361 S CA -0.393 57.955 58.200 0.248 0.000 1.001 361 S CB 0.210 63.516 63.200 0.175 0.000 1.032 361 S HN 0.418 nan 8.310 nan 0.000 0.487 362 F N 5.212 125.181 119.950 0.032 0.000 2.567 362 F HA 0.237 4.737 4.527 -0.044 0.000 0.352 362 F C 2.090 177.959 175.800 0.115 0.000 1.229 362 F CA -0.463 57.472 58.000 -0.108 0.000 1.228 362 F CB 0.154 38.831 39.000 -0.538 0.000 1.568 362 F HN 0.799 nan 8.300 nan 0.000 0.634 363 T N -0.282 114.385 114.554 0.189 0.000 2.849 363 T HA -0.038 4.290 4.350 -0.037 0.000 0.270 363 T C 1.834 176.763 174.700 0.382 0.000 1.066 363 T CA 1.134 63.455 62.100 0.368 0.000 1.130 363 T CB -0.543 68.485 68.868 0.266 0.000 0.864 363 T HN 1.003 nan 8.240 nan 0.000 0.481 364 G N 0.835 109.654 108.800 0.032 0.000 2.157 364 G HA2 -0.189 3.749 3.960 -0.037 0.000 0.239 364 G HA3 -0.189 3.749 3.960 -0.037 0.000 0.239 364 G C -0.064 174.839 174.900 0.004 0.000 0.982 364 G CA 0.027 45.113 45.100 -0.024 0.000 0.650 364 G HN 0.671 nan 8.290 nan 0.000 0.527 365 L N 2.334 123.577 121.223 0.033 0.000 2.367 365 L HA 0.441 4.758 4.340 -0.037 0.000 0.275 365 L C 1.632 178.472 176.870 -0.050 0.000 1.129 365 L CA 0.066 54.935 54.840 0.048 0.000 0.839 365 L CB 0.779 42.880 42.059 0.070 0.000 1.133 365 L HN 0.402 nan 8.230 nan 0.000 0.453 366 T N -0.012 114.513 114.554 -0.048 0.000 2.856 366 T HA 0.135 4.463 4.350 -0.037 0.000 0.306 366 T C -1.474 173.154 174.700 -0.120 0.000 1.062 366 T CA -1.482 60.559 62.100 -0.098 0.000 1.083 366 T CB 0.838 69.632 68.868 -0.123 0.000 0.984 366 T HN 0.481 nan 8.240 nan 0.000 0.542 367 P HA -0.128 nan 4.420 nan 0.000 0.221 367 P C 1.043 178.265 177.300 -0.129 0.000 1.145 367 P CA 1.114 64.150 63.100 -0.106 0.000 0.795 367 P CB 0.157 31.806 31.700 -0.086 0.000 0.775 368 Q N -0.869 118.797 119.800 -0.223 0.000 2.096 368 Q HA 0.051 4.369 4.340 -0.037 0.000 0.197 368 Q C 2.509 178.327 176.000 -0.303 0.000 0.964 368 Q CA 1.365 56.959 55.803 -0.349 0.000 0.838 368 Q CB -0.786 27.522 28.738 -0.717 0.000 0.906 368 Q HN 0.241 nan 8.270 nan 0.000 0.444 369 M N -0.477 118.963 119.600 -0.266 0.000 2.117 369 M HA -0.156 4.301 4.480 -0.037 0.000 0.262 369 M C 1.995 178.326 176.300 0.052 0.000 1.065 369 M CA 1.079 56.403 55.300 0.039 0.000 1.114 369 M CB -0.255 32.393 32.600 0.081 0.000 1.361 369 M HN 0.060 nan 8.290 nan 0.000 0.408 370 V N 0.708 120.612 119.914 -0.017 0.000 2.295 370 V HA -0.297 3.801 4.120 -0.037 0.000 0.246 370 V C 2.369 178.444 176.094 -0.032 0.000 1.049 370 V CA 2.017 64.305 62.300 -0.021 0.000 1.024 370 V CB -0.801 30.995 31.823 -0.045 0.000 0.648 370 V HN 0.483 nan 8.190 nan 0.000 0.447 371 K N 0.173 120.550 120.400 -0.039 0.000 2.063 371 K HA -0.246 4.052 4.320 -0.037 0.000 0.208 371 K C 2.395 178.974 176.600 -0.036 0.000 1.048 371 K CA 1.850 58.111 56.287 -0.044 0.000 0.928 371 K CB -0.175 32.305 32.500 -0.032 0.000 0.713 371 K HN 0.319 nan 8.250 nan 0.000 0.442 372 R N 0.567 121.085 120.500 0.029 0.000 2.092 372 R HA -0.059 4.258 4.340 -0.037 0.000 0.231 372 R C 2.363 178.643 176.300 -0.033 0.000 1.119 372 R CA 1.015 57.120 56.100 0.008 0.000 0.970 372 R CB -0.191 30.190 30.300 0.136 0.000 0.864 372 R HN 0.217 nan 8.270 nan 0.000 0.440 373 L N 0.777 122.022 121.223 0.037 0.000 2.042 373 L HA -0.227 4.091 4.340 -0.037 0.000 0.210 373 L C 2.603 179.461 176.870 -0.020 0.000 1.076 373 L CA 2.070 56.958 54.840 0.080 0.000 0.749 373 L CB -0.411 41.678 42.059 0.050 0.000 0.893 373 L HN 0.416 nan 8.230 nan 0.000 0.432 374 E N -0.095 120.012 120.200 -0.155 0.000 2.112 374 E HA -0.241 4.087 4.350 -0.037 0.000 0.190 374 E C 2.014 178.446 176.600 -0.280 0.000 0.979 374 E CA 1.068 57.242 56.400 -0.377 0.000 0.814 374 E CB -0.102 29.222 29.700 -0.627 0.000 0.762 374 E HN 0.448 nan 8.360 nan 0.000 0.460 375 E N -0.284 119.800 120.200 -0.193 0.000 2.046 375 E HA -0.100 4.227 4.350 -0.037 0.000 0.190 375 E C 1.542 178.044 176.600 -0.163 0.000 0.982 375 E CA 1.789 58.099 56.400 -0.150 0.000 0.800 375 E CB 0.183 29.811 29.700 -0.121 0.000 0.756 375 E HN 0.277 nan 8.360 nan 0.000 0.449 376 T N -0.902 113.509 114.554 -0.239 0.000 2.983 376 T HA 0.024 4.352 4.350 -0.037 0.000 0.250 376 T C 1.162 175.616 174.700 -0.411 0.000 1.037 376 T CA 0.507 62.375 62.100 -0.386 0.000 1.142 376 T CB -0.005 68.498 68.868 -0.609 0.000 0.876 376 T HN 0.211 nan 8.240 nan 0.000 0.455 377 H N 0.483 119.525 119.070 -0.047 0.000 2.586 377 H HA 0.574 5.107 4.556 -0.038 0.000 0.273 377 H C 1.561 176.973 175.328 0.140 0.000 0.997 377 H CA 0.465 56.527 56.048 0.023 0.000 1.177 377 H CB 0.134 29.851 29.762 -0.074 0.000 1.471 377 H HN 0.357 nan 8.280 nan 0.000 0.538 378 A N 0.763 123.666 122.820 0.138 0.000 2.860 378 A HA -0.188 4.110 4.320 -0.037 0.000 0.267 378 A C 0.169 177.954 177.584 0.334 0.000 1.421 378 A CA 0.704 52.860 52.037 0.198 0.000 0.831 378 A CB -2.376 16.760 19.000 0.226 0.000 1.041 378 A HN 0.109 nan 8.150 nan 0.000 0.623 379 V N 0.804 120.845 119.914 0.212 0.000 2.328 379 V HA 0.474 4.572 4.120 -0.037 0.000 0.278 379 V C -0.260 175.920 176.094 0.144 0.000 1.021 379 V CA -0.474 61.979 62.300 0.254 0.000 0.838 379 V CB 0.749 32.673 31.823 0.169 0.000 0.999 379 V HN 0.353 nan 8.190 nan 0.000 0.447 380 Y N 6.046 126.417 120.300 0.120 0.000 2.367 380 Y HA 0.666 5.190 4.550 -0.045 0.000 0.342 380 Y C -0.002 175.918 175.900 0.033 0.000 0.979 380 Y CA -0.573 57.577 58.100 0.083 0.000 1.161 380 Y CB 1.026 39.559 38.460 0.121 0.000 1.155 380 Y HN 0.444 nan 8.280 nan 0.000 0.503 381 L N 1.956 123.255 121.223 0.127 0.000 2.183 381 L HA 0.678 4.995 4.340 -0.037 0.000 0.253 381 L C -0.519 176.382 176.870 0.052 0.000 1.048 381 L CA -1.185 53.699 54.840 0.073 0.000 0.890 381 L CB 1.152 43.231 42.059 0.035 0.000 1.476 381 L HN 0.184 nan 8.230 nan 0.000 0.455 382 V N 0.574 120.500 119.914 0.018 0.000 2.644 382 V HA 0.375 4.472 4.120 -0.037 0.000 0.295 382 V C 1.095 177.173 176.094 -0.025 0.000 1.053 382 V CA 0.012 62.313 62.300 0.001 0.000 0.987 382 V CB 1.276 33.090 31.823 -0.016 0.000 1.006 382 V HN 0.883 nan 8.190 nan 0.000 0.472 383 A N 2.762 125.567 122.820 -0.026 0.000 2.084 383 A HA -0.136 4.162 4.320 -0.037 0.000 0.221 383 A C 2.155 179.691 177.584 -0.081 0.000 1.161 383 A CA 1.993 54.002 52.037 -0.046 0.000 0.653 383 A CB -0.531 18.449 19.000 -0.033 0.000 0.802 383 A HN 1.073 nan 8.150 nan 0.000 0.457 384 S N -2.206 113.442 115.700 -0.087 0.000 2.561 384 S HA 0.354 4.802 4.470 -0.037 0.000 0.225 384 S C 1.437 175.802 174.600 -0.392 0.000 0.977 384 S CA 1.036 59.135 58.200 -0.169 0.000 0.926 384 S CB -0.290 62.901 63.200 -0.014 0.000 0.769 384 S HN 1.900 nan 8.310 nan 0.000 0.533 385 G N 1.261 109.914 108.800 -0.245 0.000 2.157 385 G HA2 -0.252 3.686 3.960 -0.037 0.000 0.239 385 G HA3 -0.252 3.686 3.960 -0.037 0.000 0.239 385 G C 0.090 174.881 174.900 -0.182 0.000 0.982 385 G CA -0.044 44.911 45.100 -0.241 0.000 0.650 385 G HN 0.622 nan 8.290 nan 0.000 0.527 386 R N 0.853 121.294 120.500 -0.098 0.000 2.347 386 R HA 0.609 4.927 4.340 -0.037 0.000 0.304 386 R C 0.073 176.408 176.300 0.058 0.000 1.072 386 R CA 0.712 56.852 56.100 0.067 0.000 0.980 386 R CB 0.580 30.925 30.300 0.075 0.000 0.986 386 R HN 0.743 nan 8.270 nan 0.000 0.448 387 A N 3.074 125.974 122.820 0.133 0.000 2.365 387 A HA 0.306 4.604 4.320 -0.037 0.000 0.318 387 A C -0.696 177.046 177.584 0.264 0.000 1.091 387 A CA -0.529 51.596 52.037 0.147 0.000 0.763 387 A CB 1.718 20.779 19.000 0.101 0.000 1.248 387 A HN 0.654 nan 8.150 nan 0.000 0.442 388 S N 2.324 118.166 115.700 0.235 0.000 2.399 388 S HA 0.294 4.742 4.470 -0.037 0.000 0.301 388 S C 1.195 175.827 174.600 0.053 0.000 1.093 388 S CA -0.723 57.607 58.200 0.218 0.000 1.077 388 S CB -0.381 62.920 63.200 0.169 0.000 0.980 388 S HN 0.487 nan 8.310 nan 0.000 0.494 389 I N 4.337 124.919 120.570 0.019 0.000 2.567 389 I HA -0.125 4.022 4.170 -0.037 0.000 0.257 389 I C 2.445 178.537 176.117 -0.041 0.000 1.184 389 I CA 1.061 62.358 61.300 -0.004 0.000 1.451 389 I CB -1.718 36.286 38.000 0.007 0.000 1.089 389 I HN 0.725 nan 8.210 nan 0.000 0.441 390 A N 0.851 123.624 122.820 -0.077 0.000 2.119 390 A HA 0.044 4.341 4.320 -0.037 0.000 0.217 390 A C 2.395 179.870 177.584 -0.182 0.000 1.153 390 A CA 1.265 53.214 52.037 -0.146 0.000 0.692 390 A CB -0.976 17.920 19.000 -0.172 0.000 0.799 390 A HN 0.427 nan 8.150 nan 0.000 0.458 391 G N -0.679 108.049 108.800 -0.121 0.000 2.534 391 G HA2 0.192 4.129 3.960 -0.037 0.000 0.217 391 G HA3 0.192 4.129 3.960 -0.037 0.000 0.217 391 G C 0.592 175.437 174.900 -0.091 0.000 1.128 391 G CA 0.021 45.050 45.100 -0.120 0.000 0.784 391 G HN 0.419 nan 8.290 nan 0.000 0.542 392 L N 1.227 122.405 121.223 -0.075 0.000 2.326 392 L HA 0.411 4.729 4.340 -0.037 0.000 0.278 392 L C -0.151 176.676 176.870 -0.072 0.000 1.092 392 L CA -0.743 54.062 54.840 -0.059 0.000 0.810 392 L CB 1.418 43.451 42.059 -0.044 0.000 1.153 392 L HN 0.379 nan 8.230 nan 0.000 0.439 393 N N -0.095 118.568 118.700 -0.061 0.000 2.732 393 N HA 0.191 4.908 4.740 -0.037 0.000 0.259 393 N C -0.139 175.345 175.510 -0.043 0.000 1.402 393 N CA -0.875 52.141 53.050 -0.058 0.000 0.829 393 N CB 0.700 39.146 38.487 -0.068 0.000 1.495 393 N HN 0.273 nan 8.380 nan 0.000 0.511 394 Q N -0.363 119.420 119.800 -0.029 0.000 2.308 394 Q HA -0.072 4.246 4.340 -0.037 0.000 0.209 394 Q C 1.453 177.443 176.000 -0.018 0.000 0.985 394 Q CA 1.979 57.774 55.803 -0.014 0.000 0.881 394 Q CB -0.579 28.158 28.738 -0.000 0.000 0.917 394 Q HN 0.905 nan 8.270 nan 0.000 0.443 395 G N 1.107 109.893 108.800 -0.025 0.000 2.712 395 G HA2 -0.151 3.786 3.960 -0.037 0.000 0.212 395 G HA3 -0.151 3.786 3.960 -0.037 0.000 0.212 395 G C 1.003 175.886 174.900 -0.029 0.000 1.142 395 G CA 0.713 45.799 45.100 -0.024 0.000 0.789 395 G HN 0.527 nan 8.290 nan 0.000 0.535 396 N N -0.710 117.971 118.700 -0.031 0.000 2.168 396 N HA -0.034 4.684 4.740 -0.037 0.000 0.216 396 N C 1.747 177.251 175.510 -0.010 0.000 1.259 396 N CA 0.782 53.829 53.050 -0.005 0.000 0.902 396 N CB -0.200 38.286 38.487 -0.002 0.000 1.079 396 N HN 0.151 nan 8.380 nan 0.000 0.507 397 V N -1.029 118.829 119.914 -0.093 0.000 2.469 397 V HA -0.198 3.899 4.120 -0.037 0.000 0.251 397 V C 2.147 178.025 176.094 -0.359 0.000 1.064 397 V CA 2.191 64.371 62.300 -0.200 0.000 1.066 397 V CB -0.888 30.794 31.823 -0.234 0.000 0.667 397 V HN 0.377 nan 8.190 nan 0.000 0.461 398 E N -0.373 119.612 120.200 -0.358 0.000 2.107 398 E HA -0.222 4.106 4.350 -0.037 0.000 0.191 398 E C 2.090 178.621 176.600 -0.116 0.000 0.982 398 E CA 1.212 57.416 56.400 -0.325 0.000 0.809 398 E CB -0.306 29.340 29.700 -0.090 0.000 0.756 398 E HN 0.769 nan 8.360 nan 0.000 0.459 399 Y N 0.265 120.478 120.300 -0.145 0.000 2.314 399 Y HA -0.140 4.387 4.550 -0.039 0.000 0.293 399 Y C 1.859 177.677 175.900 -0.137 0.000 1.129 399 Y CA 1.210 59.246 58.100 -0.106 0.000 1.201 399 Y CB 0.043 38.465 38.460 -0.064 0.000 0.999 399 Y HN -0.085 nan 8.280 nan 0.000 0.541 400 V N 0.237 120.096 119.914 -0.091 0.000 2.379 400 V HA -0.237 3.861 4.120 -0.037 0.000 0.245 400 V C 2.670 178.605 176.094 -0.264 0.000 1.044 400 V CA 1.549 63.752 62.300 -0.162 0.000 1.036 400 V CB -1.456 30.331 31.823 -0.061 0.000 0.664 400 V HN 0.525 nan 8.190 nan 0.000 0.453 401 A N -0.101 122.572 122.820 -0.245 0.000 1.883 401 A HA -0.284 4.014 4.320 -0.037 0.000 0.217 401 A C 2.300 179.726 177.584 -0.263 0.000 1.186 401 A CA 2.224 54.114 52.037 -0.244 0.000 0.624 401 A CB -0.495 18.401 19.000 -0.174 0.000 0.822 401 A HN 0.520 nan 8.150 nan 0.000 0.444 402 K N -0.631 119.606 120.400 -0.271 0.000 2.148 402 K HA -0.021 4.276 4.320 -0.037 0.000 0.204 402 K C 2.285 178.628 176.600 -0.428 0.000 1.050 402 K CA 0.935 57.052 56.287 -0.284 0.000 0.942 402 K CB -0.266 32.084 32.500 -0.250 0.000 0.724 402 K HN 0.473 nan 8.250 nan 0.000 0.446 403 A N 1.427 123.876 122.820 -0.620 0.000 1.873 403 A HA -0.124 4.173 4.320 -0.037 0.000 0.215 403 A C 2.066 179.338 177.584 -0.519 0.000 1.186 403 A CA 1.168 52.651 52.037 -0.922 0.000 0.616 403 A CB -0.497 17.967 19.000 -0.894 0.000 0.823 403 A HN 0.152 nan 8.150 nan 0.000 0.442 404 I N -0.245 120.121 120.570 -0.339 0.000 2.226 404 I HA -0.251 3.896 4.170 -0.037 0.000 0.245 404 I C 2.263 178.277 176.117 -0.173 0.000 1.100 404 I CA 1.932 63.099 61.300 -0.222 0.000 1.374 404 I CB -0.503 37.317 38.000 -0.299 0.000 1.057 404 I HN 0.422 nan 8.210 nan 0.000 0.413 405 D N 0.838 121.109 120.400 -0.214 0.000 2.149 405 D HA -0.267 4.351 4.640 -0.037 0.000 0.198 405 D C 2.172 178.447 176.300 -0.043 0.000 0.990 405 D CA 1.210 55.135 54.000 -0.125 0.000 0.839 405 D CB 0.047 40.767 40.800 -0.133 0.000 0.948 405 D HN 0.205 nan 8.370 nan 0.000 0.460 406 E N 0.074 120.228 120.200 -0.076 0.000 2.046 406 E HA -0.132 4.195 4.350 -0.037 0.000 0.190 406 E C 2.361 179.026 176.600 0.107 0.000 0.982 406 E CA 1.462 57.871 56.400 0.015 0.000 0.800 406 E CB -0.159 29.549 29.700 0.014 0.000 0.756 406 E HN 0.370 nan 8.360 nan 0.000 0.449 407 V N -0.872 119.112 119.914 0.117 0.000 2.515 407 V HA -0.131 3.967 4.120 -0.037 0.000 0.250 407 V C 2.498 178.787 176.094 0.325 0.000 1.058 407 V CA 1.417 63.858 62.300 0.236 0.000 1.064 407 V CB -0.737 31.243 31.823 0.261 0.000 0.675 407 V HN 0.035 nan 8.190 nan 0.000 0.461 408 V N 0.766 120.816 119.914 0.226 0.000 2.358 408 V HA -0.172 3.926 4.120 -0.037 0.000 0.246 408 V C 2.982 179.200 176.094 0.207 0.000 1.047 408 V CA 2.598 65.046 62.300 0.247 0.000 1.035 408 V CB -0.842 31.131 31.823 0.250 0.000 0.658 408 V HN 0.506 nan 8.190 nan 0.000 0.452 409 R N -1.234 119.361 120.500 0.158 0.000 2.119 409 R HA -0.042 4.275 4.340 -0.037 0.000 0.222 409 R C 2.223 178.576 176.300 0.089 0.000 1.088 409 R CA 1.383 57.549 56.100 0.111 0.000 0.984 409 R CB -0.368 29.982 30.300 0.083 0.000 0.884 409 R HN 0.532 nan 8.270 nan 0.000 0.447 410 F N 0.589 120.509 119.950 -0.049 0.000 2.146 410 F HA -0.111 4.394 4.527 -0.037 0.000 0.298 410 F C 0.176 175.833 175.800 -0.239 0.000 1.096 410 F CA 0.948 58.834 58.000 -0.189 0.000 1.275 410 F CB 0.110 38.915 39.000 -0.325 0.000 1.008 410 F HN -0.156 nan 8.300 nan 0.000 0.480 411 Y N 1.566 121.947 120.300 0.134 0.000 2.535 411 Y HA 0.520 5.049 4.550 -0.036 0.000 0.349 411 Y C 0.485 176.383 175.900 -0.003 0.000 0.992 411 Y CA -0.488 57.632 58.100 0.034 0.000 1.248 411 Y CB -0.157 38.394 38.460 0.152 0.000 1.124 411 Y HN 0.421 nan 8.280 nan 0.000 0.520 412 A N 0.000 122.854 122.820 0.056 0.000 2.254 412 A HA 0.000 4.298 4.320 -0.037 0.000 0.244 412 A CA 0.000 52.053 52.037 0.028 0.000 0.836 412 A CB 0.000 19.037 19.000 0.062 0.000 0.831 412 A HN 0.000 nan 8.150 nan 0.000 0.486