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 1rjd_1_B DATA FIRST_RESID 2 DATA SEQUENCE ERIIQQTDYD ALSCKLAAIS VGYLPSSGLQ RLSVDLSKKY TEWHRSYLIT DATA SEQUENCE LKKFSRRAFG KVDKAMRSSF PVMNYGTYLR TVGIDAAILE FLVANEKVQV DATA SEQUENCE VNLGCGSDLR MLPLLQMFPH LAYVDIDYNE SVELKNSILR ESEILRISLG DATA SEQUENCE LSKEDTAKSP FLIDQGRYKL AACDLNDITE TTRLLDVCTK REIPTIVISE DATA SEQUENCE CLLCYMHNNE SQLLINTIMS KFSHGLWISY DPIGGSQPND RFGAIMQSNL DATA SEQUENCE KESRNLEMPT LMTYNSKEKY ASRWSAAPNV IVNDMWEIFN AQIPESERKR DATA SEQUENCE LRSLQFLDEL EELKVMQTHY ILMKAQWHH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.432 176.600 -0.280 0.000 1.382 2 E CA 0.000 56.238 56.400 -0.270 0.000 0.976 2 E CB 0.000 29.624 29.700 -0.127 0.000 0.812 3 R N 3.225 123.615 120.500 -0.184 0.000 2.096 3 R HA 0.007 4.347 4.340 0.000 0.000 0.235 3 R C 1.589 177.805 176.300 -0.141 0.000 1.127 3 R CA 2.027 58.037 56.100 -0.150 0.000 0.968 3 R CB -0.127 30.123 30.300 -0.084 0.000 0.861 3 R HN 0.740 nan 8.270 nan 0.000 0.440 4 I N 0.115 120.617 120.570 -0.113 0.000 2.315 4 I HA -0.274 3.896 4.170 0.000 0.000 0.248 4 I C 1.966 177.986 176.117 -0.162 0.000 1.117 4 I CA 1.218 62.457 61.300 -0.103 0.000 1.404 4 I CB -0.104 37.860 38.000 -0.059 0.000 1.071 4 I HN 0.192 nan 8.210 nan 0.000 0.419 5 I N 0.090 120.554 120.570 -0.177 0.000 2.353 5 I HA -0.258 3.912 4.170 0.000 0.000 0.248 5 I C 2.476 178.454 176.117 -0.231 0.000 1.119 5 I CA 1.181 62.330 61.300 -0.252 0.000 1.417 5 I CB -0.355 37.575 38.000 -0.118 0.000 1.078 5 I HN 0.248 nan 8.210 nan 0.000 0.421 6 Q N 0.463 120.162 119.800 -0.169 0.000 2.135 6 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 6 Q C 2.035 177.849 176.000 -0.309 0.000 0.981 6 Q CA 1.349 57.059 55.803 -0.154 0.000 0.856 6 Q CB -0.128 28.514 28.738 -0.159 0.000 0.902 6 Q HN 0.568 nan 8.270 nan 0.000 0.425 7 Q N -0.352 119.241 119.800 -0.345 0.000 2.472 7 Q HA -0.076 4.264 4.340 0.000 0.000 0.208 7 Q C 1.919 177.719 176.000 -0.333 0.000 0.958 7 Q CA 1.302 56.802 55.803 -0.504 0.000 0.932 7 Q CB 0.133 28.727 28.738 -0.240 0.000 1.007 7 Q HN 0.506 nan 8.270 nan 0.000 0.508 8 T N -1.947 112.463 114.554 -0.240 0.000 2.929 8 T HA -0.185 4.165 4.350 0.000 0.000 0.271 8 T C 1.324 175.999 174.700 -0.040 0.000 1.085 8 T CA 1.394 63.423 62.100 -0.118 0.000 1.125 8 T CB -0.127 68.607 68.868 -0.224 0.000 0.874 8 T HN 0.192 nan 8.240 nan 0.000 0.494 9 D N 0.404 120.733 120.400 -0.118 0.000 2.178 9 D HA -0.115 4.526 4.640 0.000 0.000 0.201 9 D C 1.666 178.032 176.300 0.108 0.000 0.980 9 D CA 0.935 54.925 54.000 -0.016 0.000 0.842 9 D CB -0.477 40.298 40.800 -0.043 0.000 0.948 9 D HN 0.694 nan 8.370 nan 0.000 0.472 10 Y N 0.391 120.722 120.300 0.051 0.000 2.181 10 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 10 Y C 2.169 178.090 175.900 0.034 0.000 1.146 10 Y CA 0.620 58.747 58.100 0.045 0.000 1.164 10 Y CB -0.062 38.419 38.460 0.035 0.000 0.982 10 Y HN 0.054 nan 8.280 nan 0.000 0.515 11 D N 0.364 120.876 120.400 0.186 0.000 2.117 11 D HA -0.169 4.472 4.640 0.000 0.000 0.197 11 D C 2.252 178.610 176.300 0.097 0.000 0.987 11 D CA 1.272 55.344 54.000 0.120 0.000 0.829 11 D CB -0.426 40.442 40.800 0.113 0.000 0.961 11 D HN 0.357 nan 8.370 nan 0.000 0.460 12 A N 1.267 124.151 122.820 0.107 0.000 1.883 12 A HA -0.167 4.153 4.320 0.000 0.000 0.217 12 A C 2.221 179.844 177.584 0.064 0.000 1.186 12 A CA 1.184 53.271 52.037 0.083 0.000 0.624 12 A CB -0.788 18.268 19.000 0.092 0.000 0.822 12 A HN 0.228 nan 8.150 nan 0.000 0.444 13 L N -0.116 121.163 121.223 0.093 0.000 2.056 13 L HA -0.074 4.267 4.340 0.000 0.000 0.207 13 L C 2.483 179.389 176.870 0.060 0.000 1.078 13 L CA 2.510 57.400 54.840 0.083 0.000 0.749 13 L CB -0.692 41.451 42.059 0.139 0.000 0.901 13 L HN 0.284 nan 8.230 nan 0.000 0.433 14 S N -1.300 114.433 115.700 0.055 0.000 2.370 14 S HA -0.227 4.243 4.470 0.000 0.000 0.226 14 S C 2.041 176.634 174.600 -0.011 0.000 1.033 14 S CA 1.549 59.755 58.200 0.010 0.000 1.011 14 S CB -0.772 62.433 63.200 0.007 0.000 0.852 14 S HN 0.647 nan 8.310 nan 0.000 0.457 15 C N 1.095 120.391 119.300 -0.007 0.000 2.466 15 C HA 0.043 4.504 4.460 0.000 0.000 0.278 15 C C 2.697 177.666 174.990 -0.035 0.000 1.288 15 C CA 0.719 59.716 59.018 -0.035 0.000 1.722 15 C CB -0.854 26.867 27.740 -0.031 0.000 2.017 15 C HN 0.531 nan 8.230 nan 0.000 0.488 16 K N 1.253 121.642 120.400 -0.018 0.000 2.032 16 K HA -0.101 4.219 4.320 0.000 0.000 0.209 16 K C 1.748 178.311 176.600 -0.062 0.000 1.048 16 K CA 1.694 57.960 56.287 -0.035 0.000 0.927 16 K CB -0.646 31.845 32.500 -0.015 0.000 0.712 16 K HN 0.462 nan 8.250 nan 0.000 0.441 17 L N -0.280 120.926 121.223 -0.029 0.000 2.093 17 L HA -0.097 4.243 4.340 0.000 0.000 0.208 17 L C 2.449 179.294 176.870 -0.042 0.000 1.085 17 L CA 1.177 56.004 54.840 -0.021 0.000 0.755 17 L CB -0.594 41.480 42.059 0.024 0.000 0.904 17 L HN 0.273 nan 8.230 nan 0.000 0.435 18 A N 0.087 122.873 122.820 -0.057 0.000 1.930 18 A HA -0.105 4.215 4.320 0.000 0.000 0.217 18 A C 2.536 180.043 177.584 -0.128 0.000 1.175 18 A CA 1.533 53.519 52.037 -0.086 0.000 0.627 18 A CB -0.594 18.349 19.000 -0.095 0.000 0.815 18 A HN 0.377 nan 8.150 nan 0.000 0.443 19 A N -0.154 122.600 122.820 -0.109 0.000 1.933 19 A HA -0.044 4.276 4.320 0.000 0.000 0.218 19 A C 2.085 179.624 177.584 -0.075 0.000 1.175 19 A CA 1.483 53.452 52.037 -0.114 0.000 0.628 19 A CB -0.532 18.470 19.000 0.004 0.000 0.814 19 A HN 0.500 nan 8.150 nan 0.000 0.444 20 I N -1.134 119.409 120.570 -0.045 0.000 2.286 20 I HA -0.171 3.999 4.170 0.000 0.000 0.245 20 I C 2.792 178.895 176.117 -0.024 0.000 1.104 20 I CA 1.237 62.532 61.300 -0.010 0.000 1.397 20 I CB -0.276 37.704 38.000 -0.033 0.000 1.072 20 I HN 0.391 nan 8.210 nan 0.000 0.417 21 S N 0.685 116.358 115.700 -0.044 0.000 2.365 21 S HA -0.169 4.301 4.470 0.000 0.000 0.225 21 S C 1.933 176.491 174.600 -0.070 0.000 1.039 21 S CA 1.698 59.873 58.200 -0.043 0.000 1.033 21 S CB -0.231 62.942 63.200 -0.045 0.000 0.887 21 S HN 0.249 nan 8.310 nan 0.000 0.447 22 V N 0.685 120.512 119.914 -0.145 0.000 3.461 22 V HA 0.236 4.356 4.120 0.000 0.000 0.267 22 V C 1.868 177.887 176.094 -0.124 0.000 1.186 22 V CA 0.810 62.991 62.300 -0.199 0.000 1.154 22 V CB -0.794 30.767 31.823 -0.436 0.000 0.802 22 V HN 0.779 nan 8.190 nan 0.000 0.474 23 G N -0.981 107.786 108.800 -0.056 0.000 2.176 23 G HA2 -0.359 3.602 3.960 0.000 0.000 0.253 23 G HA3 -0.359 3.602 3.960 0.000 0.000 0.253 23 G C 0.689 175.663 174.900 0.124 0.000 0.979 23 G CA 0.541 45.661 45.100 0.033 0.000 0.641 23 G HN 0.497 nan 8.290 nan 0.000 0.530 24 Y N -0.095 120.143 120.300 -0.103 0.000 2.165 24 Y HA 0.063 4.613 4.550 0.000 0.000 0.286 24 Y C 1.784 177.681 175.900 -0.005 0.000 1.155 24 Y CA 0.734 58.730 58.100 -0.173 0.000 1.164 24 Y CB 0.012 38.316 38.460 -0.260 0.000 0.978 24 Y HN 0.224 nan 8.280 nan 0.000 0.513 25 L N 1.031 122.369 121.223 0.192 0.000 2.334 25 L HA 0.350 4.690 4.340 0.000 0.000 0.273 25 L C -2.312 174.588 176.870 0.049 0.000 1.013 25 L CA -2.407 52.490 54.840 0.095 0.000 0.816 25 L CB 1.617 43.747 42.059 0.118 0.000 1.278 25 L HN -0.234 nan 8.230 nan 0.000 0.431 26 P HA 0.017 nan 4.420 nan 0.000 0.274 26 P C -0.839 176.384 177.300 -0.129 0.000 1.237 26 P CA -0.383 62.526 63.100 -0.318 0.000 0.793 26 P CB 1.326 32.760 31.700 -0.443 0.000 0.977 27 S N 0.514 116.138 115.700 -0.128 0.000 2.474 27 S HA 0.198 4.668 4.470 0.000 0.000 0.320 27 S C 1.405 175.956 174.600 -0.082 0.000 1.067 27 S CA -0.323 57.856 58.200 -0.035 0.000 1.127 27 S CB -0.412 62.821 63.200 0.054 0.000 0.971 27 S HN 0.423 nan 8.310 nan 0.000 0.472 28 S N 3.968 119.628 115.700 -0.067 0.000 2.419 28 S HA -0.027 4.443 4.470 0.000 0.000 0.233 28 S C 1.922 176.495 174.600 -0.045 0.000 1.016 28 S CA 0.982 59.143 58.200 -0.065 0.000 0.974 28 S CB -0.789 62.380 63.200 -0.052 0.000 0.786 28 S HN 0.773 nan 8.310 nan 0.000 0.492 29 G N 2.006 110.787 108.800 -0.031 0.000 2.414 29 G HA2 0.044 4.004 3.960 0.000 0.000 0.215 29 G HA3 0.044 4.004 3.960 0.000 0.000 0.215 29 G C 1.446 176.331 174.900 -0.025 0.000 1.188 29 G CA 0.809 45.896 45.100 -0.023 0.000 0.783 29 G HN 0.496 nan 8.290 nan 0.000 0.537 30 L N -0.254 120.949 121.223 -0.032 0.000 2.209 30 L HA 0.060 4.400 4.340 0.000 0.000 0.207 30 L C 2.818 179.656 176.870 -0.053 0.000 1.094 30 L CA 0.646 55.457 54.840 -0.047 0.000 0.790 30 L CB -0.246 41.768 42.059 -0.075 0.000 0.932 30 L HN 0.257 nan 8.230 nan 0.000 0.447 31 Q N 0.171 119.930 119.800 -0.069 0.000 2.403 31 Q HA 0.072 4.412 4.340 0.000 0.000 0.203 31 Q C -0.096 175.895 176.000 -0.015 0.000 0.932 31 Q CA -0.157 55.611 55.803 -0.058 0.000 0.945 31 Q CB 0.354 29.010 28.738 -0.137 0.000 1.045 31 Q HN 0.264 nan 8.270 nan 0.000 0.511 32 R N 0.358 120.848 120.500 -0.017 0.000 3.422 32 R HA -0.179 4.161 4.340 0.000 0.000 0.267 32 R C -0.873 175.416 176.300 -0.017 0.000 1.074 32 R CA 0.311 56.408 56.100 -0.004 0.000 0.718 32 R CB -2.449 27.871 30.300 0.034 0.000 1.157 32 R HN 0.262 nan 8.270 nan 0.000 0.440 33 L N 0.712 121.914 121.223 -0.035 0.000 2.357 33 L HA 0.292 4.632 4.340 0.000 0.000 0.273 33 L C 1.395 178.241 176.870 -0.040 0.000 1.080 33 L CA -0.425 54.394 54.840 -0.035 0.000 0.803 33 L CB 1.576 43.601 42.059 -0.056 0.000 1.174 33 L HN 0.219 nan 8.230 nan 0.000 0.443 34 S N 1.181 116.858 115.700 -0.038 0.000 2.634 34 S HA 0.182 4.652 4.470 0.000 0.000 0.261 34 S C 1.214 175.788 174.600 -0.043 0.000 1.271 34 S CA -0.867 57.308 58.200 -0.042 0.000 0.985 34 S CB 1.190 64.365 63.200 -0.043 0.000 0.968 34 S HN 0.326 nan 8.310 nan 0.000 0.568 35 V N 1.153 121.042 119.914 -0.042 0.000 2.282 35 V HA -0.193 3.928 4.120 0.000 0.000 0.249 35 V C 2.220 178.281 176.094 -0.056 0.000 1.057 35 V CA 2.436 64.710 62.300 -0.044 0.000 1.032 35 V CB -1.083 30.717 31.823 -0.038 0.000 0.645 35 V HN 0.823 nan 8.190 nan 0.000 0.447 36 D N -0.273 120.091 120.400 -0.059 0.000 2.149 36 D HA -0.049 4.592 4.640 0.000 0.000 0.201 36 D C 2.074 178.304 176.300 -0.117 0.000 0.972 36 D CA 0.988 54.940 54.000 -0.080 0.000 0.835 36 D CB -0.177 40.584 40.800 -0.065 0.000 0.966 36 D HN 0.336 nan 8.370 nan 0.000 0.476 37 L N 0.347 121.521 121.223 -0.082 0.000 2.240 37 L HA -0.051 4.289 4.340 0.000 0.000 0.211 37 L C 2.265 179.099 176.870 -0.059 0.000 1.106 37 L CA 0.476 55.269 54.840 -0.077 0.000 0.793 37 L CB -0.099 41.974 42.059 0.023 0.000 0.927 37 L HN -0.073 nan 8.230 nan 0.000 0.446 38 S N -0.052 115.615 115.700 -0.054 0.000 2.368 38 S HA -0.220 4.251 4.470 0.000 0.000 0.225 38 S C 1.943 176.522 174.600 -0.036 0.000 1.030 38 S CA 1.409 59.583 58.200 -0.044 0.000 0.999 38 S CB -0.088 63.079 63.200 -0.055 0.000 0.844 38 S HN 0.336 nan 8.310 nan 0.000 0.459 39 K N 1.295 121.642 120.400 -0.089 0.000 2.025 39 K HA -0.058 4.263 4.320 0.000 0.000 0.207 39 K C 1.969 178.442 176.600 -0.212 0.000 1.049 39 K CA 0.990 57.209 56.287 -0.113 0.000 0.933 39 K CB 0.001 32.432 32.500 -0.115 0.000 0.714 39 K HN -0.020 nan 8.250 nan 0.000 0.438 40 K N 0.096 120.256 120.400 -0.401 0.000 2.057 40 K HA -0.199 4.121 4.320 0.000 0.000 0.207 40 K C 2.070 178.189 176.600 -0.801 0.000 1.049 40 K CA 1.406 57.127 56.287 -0.942 0.000 0.931 40 K CB -0.617 30.964 32.500 -1.533 0.000 0.714 40 K HN 0.312 nan 8.250 nan 0.000 0.440 41 Y N 2.253 122.330 120.300 -0.371 0.000 2.114 41 Y HA -0.316 4.234 4.550 0.000 0.000 0.282 41 Y C 2.343 178.357 175.900 0.191 0.000 1.165 41 Y CA 2.393 60.550 58.100 0.095 0.000 1.148 41 Y CB -0.399 38.123 38.460 0.103 0.000 0.972 41 Y HN 0.069 nan 8.280 nan 0.000 0.504 42 T N -0.033 114.645 114.554 0.205 0.000 2.737 42 T HA -0.173 4.177 4.350 0.000 0.000 0.265 42 T C 1.586 176.338 174.700 0.087 0.000 1.038 42 T CA 1.725 63.910 62.100 0.143 0.000 1.144 42 T CB -0.255 68.665 68.868 0.086 0.000 0.866 42 T HN 0.444 nan 8.240 nan 0.000 0.434 43 E N -0.061 120.117 120.200 -0.035 0.000 2.110 43 E HA -0.127 4.223 4.350 0.000 0.000 0.193 43 E C 2.095 178.737 176.600 0.070 0.000 0.988 43 E CA 0.926 57.299 56.400 -0.045 0.000 0.804 43 E CB -0.065 29.529 29.700 -0.177 0.000 0.745 43 E HN 0.522 nan 8.360 nan 0.000 0.458 44 W N 0.457 121.762 121.300 0.008 0.000 2.358 44 W HA -0.109 4.552 4.660 0.000 0.000 0.303 44 W C 2.053 178.518 176.519 -0.090 0.000 1.208 44 W CA 1.170 58.473 57.345 -0.070 0.000 1.274 44 W CB -1.129 28.229 29.460 -0.171 0.000 1.138 44 W HN 0.309 nan 8.180 nan 0.000 0.515 45 H N -0.906 118.246 119.070 0.138 0.000 2.357 45 H HA -0.041 4.516 4.556 0.000 0.000 0.301 45 H C 2.346 177.753 175.328 0.131 0.000 1.082 45 H CA 2.033 58.120 56.048 0.064 0.000 1.342 45 H CB -0.177 29.549 29.762 -0.061 0.000 1.389 45 H HN -0.043 nan 8.280 nan 0.000 0.511 46 R N -0.421 120.211 120.500 0.220 0.000 2.081 46 R HA -0.126 4.214 4.340 0.000 0.000 0.235 46 R C 2.558 178.955 176.300 0.162 0.000 1.131 46 R CA 1.359 57.558 56.100 0.165 0.000 0.960 46 R CB -0.300 30.067 30.300 0.112 0.000 0.856 46 R HN 0.180 nan 8.270 nan 0.000 0.436 47 S N -0.086 115.711 115.700 0.163 0.000 2.382 47 S HA -0.192 4.278 4.470 0.000 0.000 0.228 47 S C 1.756 176.439 174.600 0.139 0.000 1.027 47 S CA 1.019 59.302 58.200 0.138 0.000 0.991 47 S CB -0.263 63.026 63.200 0.149 0.000 0.823 47 S HN 0.401 nan 8.310 nan 0.000 0.469 48 Y N 1.132 121.470 120.300 0.062 0.000 2.165 48 Y HA -0.117 4.433 4.550 0.000 0.000 0.286 48 Y C 2.090 178.049 175.900 0.097 0.000 1.155 48 Y CA 1.818 59.946 58.100 0.045 0.000 1.164 48 Y CB -0.333 38.113 38.460 -0.022 0.000 0.978 48 Y HN 0.340 nan 8.280 nan 0.000 0.513 49 L N 0.064 121.463 121.223 0.295 0.000 2.056 49 L HA -0.157 4.183 4.340 0.000 0.000 0.207 49 L C 2.075 179.090 176.870 0.242 0.000 1.078 49 L CA 1.713 56.724 54.840 0.285 0.000 0.749 49 L CB -0.711 41.508 42.059 0.266 0.000 0.901 49 L HN 0.292 nan 8.230 nan 0.000 0.433 50 I N -1.062 119.598 120.570 0.151 0.000 2.394 50 I HA -0.261 3.909 4.170 0.000 0.000 0.251 50 I C 2.040 178.153 176.117 -0.006 0.000 1.136 50 I CA 1.530 62.860 61.300 0.049 0.000 1.425 50 I CB -0.465 37.555 38.000 0.032 0.000 1.079 50 I HN 0.268 nan 8.210 nan 0.000 0.425 51 T N 0.845 115.407 114.554 0.014 0.000 2.896 51 T HA -0.091 4.259 4.350 0.000 0.000 0.263 51 T C 1.840 176.584 174.700 0.073 0.000 1.050 51 T CA 0.733 62.842 62.100 0.014 0.000 1.140 51 T CB -0.212 68.646 68.868 -0.017 0.000 0.877 51 T HN 0.167 nan 8.240 nan 0.000 0.457 52 L N 1.887 123.124 121.223 0.023 0.000 2.013 52 L HA -0.080 4.260 4.340 0.000 0.000 0.212 52 L C 2.306 179.251 176.870 0.124 0.000 1.073 52 L CA 1.921 56.820 54.840 0.099 0.000 0.753 52 L CB -0.548 41.596 42.059 0.142 0.000 0.890 52 L HN 0.088 nan 8.230 nan 0.000 0.432 53 K N -0.347 120.072 120.400 0.033 0.000 2.063 53 K HA -0.292 4.028 4.320 0.000 0.000 0.208 53 K C 2.327 178.809 176.600 -0.197 0.000 1.048 53 K CA 2.018 58.154 56.287 -0.253 0.000 0.928 53 K CB -0.208 31.805 32.500 -0.812 0.000 0.713 53 K HN 0.396 nan 8.250 nan 0.000 0.442 54 K N -0.491 119.802 120.400 -0.179 0.000 2.097 54 K HA -0.145 4.176 4.320 0.000 0.000 0.206 54 K C 1.606 177.980 176.600 -0.376 0.000 1.049 54 K CA 1.556 57.669 56.287 -0.291 0.000 0.933 54 K CB -0.084 32.208 32.500 -0.348 0.000 0.717 54 K HN 0.095 nan 8.250 nan 0.000 0.442 55 F N -0.287 119.624 119.950 -0.064 0.000 2.569 55 F HA 0.161 4.688 4.527 0.000 0.000 0.295 55 F C 0.574 176.366 175.800 -0.014 0.000 1.115 55 F CA 0.112 58.090 58.000 -0.036 0.000 1.450 55 F CB 0.823 39.801 39.000 -0.036 0.000 1.107 55 F HN -0.137 nan 8.300 nan 0.000 0.563 56 S N -0.508 115.267 115.700 0.124 0.000 2.545 56 S HA 0.234 4.704 4.470 0.000 0.000 0.259 56 S C 0.587 175.232 174.600 0.075 0.000 1.092 56 S CA -0.784 57.472 58.200 0.093 0.000 1.054 56 S CB 0.697 63.962 63.200 0.109 0.000 1.146 56 S HN 0.218 nan 8.310 nan 0.000 0.447 57 R N 3.341 123.867 120.500 0.045 0.000 2.105 57 R HA -0.059 4.281 4.340 0.000 0.000 0.239 57 R C 2.194 178.554 176.300 0.100 0.000 1.135 57 R CA 1.683 57.822 56.100 0.066 0.000 0.967 57 R CB -0.148 30.169 30.300 0.028 0.000 0.861 57 R HN 0.715 nan 8.270 nan 0.000 0.442 58 R N -0.154 120.382 120.500 0.060 0.000 2.062 58 R HA -0.083 4.257 4.340 0.000 0.000 0.231 58 R C 2.132 178.420 176.300 -0.021 0.000 1.136 58 R CA 1.544 57.668 56.100 0.039 0.000 0.948 58 R CB -0.298 30.032 30.300 0.050 0.000 0.845 58 R HN 0.274 nan 8.270 nan 0.000 0.430 59 A N 0.389 123.162 122.820 -0.079 0.000 1.898 59 A HA -0.179 4.141 4.320 0.000 0.000 0.216 59 A C 2.012 179.407 177.584 -0.315 0.000 1.181 59 A CA 1.254 53.049 52.037 -0.404 0.000 0.620 59 A CB -0.809 17.912 19.000 -0.466 0.000 0.819 59 A HN 0.553 nan 8.150 nan 0.000 0.442 60 F N 1.265 121.101 119.950 -0.191 0.000 2.126 60 F HA -0.056 4.472 4.527 0.000 0.000 0.299 60 F C 2.239 177.986 175.800 -0.090 0.000 1.096 60 F CA 1.593 59.524 58.000 -0.116 0.000 1.255 60 F CB -0.599 38.366 39.000 -0.059 0.000 0.997 60 F HN 0.197 nan 8.300 nan 0.000 0.479 61 G N 0.228 109.011 108.800 -0.030 0.000 2.418 61 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 61 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 61 G C 1.722 176.515 174.900 -0.178 0.000 1.158 61 G CA 0.857 45.901 45.100 -0.093 0.000 0.771 61 G HN 0.353 nan 8.290 nan 0.000 0.545 62 K N -0.126 120.181 120.400 -0.155 0.000 2.057 62 K HA -0.002 4.318 4.320 0.000 0.000 0.207 62 K C 2.585 179.095 176.600 -0.149 0.000 1.049 62 K CA 1.060 57.279 56.287 -0.113 0.000 0.931 62 K CB -0.285 32.178 32.500 -0.061 0.000 0.714 62 K HN 0.206 nan 8.250 nan 0.000 0.440 63 V N 1.625 121.387 119.914 -0.254 0.000 2.307 63 V HA -0.250 3.870 4.120 0.000 0.000 0.245 63 V C 2.008 177.944 176.094 -0.263 0.000 1.045 63 V CA 2.178 64.350 62.300 -0.213 0.000 1.024 63 V CB -0.471 31.224 31.823 -0.214 0.000 0.651 63 V HN 0.386 nan 8.190 nan 0.000 0.449 64 D N -0.014 120.093 120.400 -0.489 0.000 2.123 64 D HA -0.213 4.427 4.640 0.000 0.000 0.196 64 D C 2.159 178.323 176.300 -0.226 0.000 0.992 64 D CA 1.578 55.292 54.000 -0.477 0.000 0.833 64 D CB -0.061 40.238 40.800 -0.836 0.000 0.954 64 D HN 0.379 nan 8.370 nan 0.000 0.455 65 K N -0.160 120.135 120.400 -0.175 0.000 2.057 65 K HA 0.025 4.345 4.320 0.000 0.000 0.206 65 K C 2.217 178.787 176.600 -0.050 0.000 1.050 65 K CA 1.050 57.288 56.287 -0.081 0.000 0.935 65 K CB -0.129 32.340 32.500 -0.052 0.000 0.715 65 K HN 0.149 nan 8.250 nan 0.000 0.439 66 A N 1.373 124.161 122.820 -0.054 0.000 1.930 66 A HA -0.156 4.164 4.320 0.000 0.000 0.217 66 A C 2.092 179.658 177.584 -0.031 0.000 1.175 66 A CA 1.350 53.374 52.037 -0.021 0.000 0.627 66 A CB -0.429 18.567 19.000 -0.007 0.000 0.815 66 A HN 0.309 nan 8.150 nan 0.000 0.443 67 M N -0.826 118.740 119.600 -0.057 0.000 2.123 67 M HA -0.112 4.368 4.480 0.000 0.000 0.263 67 M C 2.197 178.473 176.300 -0.041 0.000 1.069 67 M CA 1.505 56.772 55.300 -0.055 0.000 1.133 67 M CB -0.144 32.414 32.600 -0.070 0.000 1.356 67 M HN 0.351 nan 8.290 nan 0.000 0.415 68 R N -0.084 120.393 120.500 -0.037 0.000 2.148 68 R HA -0.067 4.273 4.340 0.000 0.000 0.227 68 R C 1.696 178.002 176.300 0.010 0.000 1.103 68 R CA 1.533 57.624 56.100 -0.015 0.000 0.983 68 R CB -0.266 30.025 30.300 -0.015 0.000 0.874 68 R HN 0.496 nan 8.270 nan 0.000 0.451 69 S N -0.617 115.096 115.700 0.021 0.000 2.561 69 S HA 0.151 4.621 4.470 0.000 0.000 0.245 69 S C 0.255 174.923 174.600 0.113 0.000 1.001 69 S CA -0.692 57.549 58.200 0.067 0.000 1.002 69 S CB 0.554 63.793 63.200 0.066 0.000 0.805 69 S HN 0.028 nan 8.310 nan 0.000 0.458 70 S N 1.109 116.835 115.700 0.045 0.000 2.645 70 S HA 0.752 5.222 4.470 0.000 0.000 0.266 70 S C -0.343 174.317 174.600 0.100 0.000 1.258 70 S CA -0.685 57.494 58.200 -0.035 0.000 0.990 70 S CB 0.159 63.283 63.200 -0.127 0.000 0.967 70 S HN 0.555 nan 8.310 nan 0.000 0.556 71 F N -0.399 119.553 119.950 0.003 0.000 2.650 71 F HA 0.604 5.132 4.527 0.000 0.000 0.320 71 F C -2.348 173.471 175.800 0.032 0.000 1.091 71 F CA -2.446 55.560 58.000 0.011 0.000 0.962 71 F CB 0.091 39.101 39.000 0.016 0.000 1.363 71 F HN 0.283 nan 8.300 nan 0.000 0.482 72 P HA -0.178 nan 4.420 nan 0.000 0.216 72 P C 1.798 179.276 177.300 0.297 0.000 1.153 72 P CA 1.575 64.825 63.100 0.251 0.000 0.858 72 P CB 0.075 31.913 31.700 0.230 0.000 0.789 73 V N -1.136 118.952 119.914 0.289 0.000 2.343 73 V HA -0.269 3.851 4.120 0.000 0.000 0.247 73 V C 2.413 178.558 176.094 0.085 0.000 1.051 73 V CA 1.939 64.360 62.300 0.203 0.000 1.036 73 V CB -1.098 30.887 31.823 0.271 0.000 0.654 73 V HN 0.107 nan 8.190 nan 0.000 0.451 74 M N -0.131 119.341 119.600 -0.213 0.000 2.132 74 M HA -0.132 4.348 4.480 0.000 0.000 0.263 74 M C 2.104 178.347 176.300 -0.096 0.000 1.065 74 M CA 1.639 56.757 55.300 -0.305 0.000 1.122 74 M CB -0.618 31.560 32.600 -0.703 0.000 1.365 74 M HN 0.340 nan 8.290 nan 0.000 0.411 75 N N -0.090 118.582 118.700 -0.047 0.000 2.166 75 N HA -0.146 4.594 4.740 0.000 0.000 0.186 75 N C 1.546 177.220 175.510 0.272 0.000 1.019 75 N CA 1.437 54.494 53.050 0.012 0.000 0.856 75 N CB -0.499 37.847 38.487 -0.234 0.000 0.993 75 N HN 0.387 nan 8.380 nan 0.000 0.426 76 Y N 1.225 121.687 120.300 0.270 0.000 2.181 76 Y HA -0.079 4.472 4.550 0.000 0.000 0.288 76 Y C 2.546 178.557 175.900 0.184 0.000 1.146 76 Y CA 1.480 59.715 58.100 0.225 0.000 1.164 76 Y CB -0.690 37.810 38.460 0.068 0.000 0.982 76 Y HN 0.086 nan 8.280 nan 0.000 0.515 77 G N -1.304 107.643 108.800 0.245 0.000 2.446 77 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 77 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 77 G C 1.748 176.689 174.900 0.069 0.000 1.168 77 G CA 1.732 46.899 45.100 0.112 0.000 0.771 77 G HN 0.332 nan 8.290 nan 0.000 0.551 78 T N -0.333 114.257 114.554 0.060 0.000 2.821 78 T HA -0.114 4.236 4.350 0.000 0.000 0.267 78 T C 1.932 176.663 174.700 0.052 0.000 1.046 78 T CA 1.232 63.340 62.100 0.012 0.000 1.139 78 T CB -0.294 68.578 68.868 0.006 0.000 0.871 78 T HN 0.400 nan 8.240 nan 0.000 0.454 79 Y N 1.918 122.228 120.300 0.016 0.000 2.097 79 Y HA -0.115 4.435 4.550 0.000 0.000 0.282 79 Y C 1.954 177.853 175.900 -0.002 0.000 1.152 79 Y CA 1.216 59.318 58.100 0.003 0.000 1.136 79 Y CB -0.595 37.848 38.460 -0.028 0.000 0.975 79 Y HN 0.108 nan 8.280 nan 0.000 0.498 80 L N 0.209 121.446 121.223 0.023 0.000 2.017 80 L HA -0.235 4.106 4.340 0.000 0.000 0.208 80 L C 2.821 179.641 176.870 -0.083 0.000 1.073 80 L CA 1.918 56.738 54.840 -0.033 0.000 0.745 80 L CB -0.655 41.513 42.059 0.182 0.000 0.894 80 L HN 0.209 nan 8.230 nan 0.000 0.432 81 R N -0.256 120.196 120.500 -0.081 0.000 2.083 81 R HA -0.178 4.162 4.340 0.000 0.000 0.237 81 R C 2.154 178.292 176.300 -0.269 0.000 1.137 81 R CA 2.247 58.187 56.100 -0.266 0.000 0.951 81 R CB -0.384 29.607 30.300 -0.514 0.000 0.851 81 R HN 0.248 nan 8.270 nan 0.000 0.434 82 T N 0.872 115.298 114.554 -0.213 0.000 2.770 82 T HA -0.089 4.261 4.350 0.000 0.000 0.263 82 T C 1.818 176.417 174.700 -0.170 0.000 1.039 82 T CA 1.487 63.492 62.100 -0.158 0.000 1.142 82 T CB -0.194 68.619 68.868 -0.093 0.000 0.868 82 T HN 0.366 nan 8.240 nan 0.000 0.435 83 V N 0.456 120.200 119.914 -0.283 0.000 2.667 83 V HA 0.163 4.283 4.120 0.000 0.000 0.252 83 V C 2.482 178.478 176.094 -0.164 0.000 1.065 83 V CA 1.679 63.815 62.300 -0.273 0.000 1.083 83 V CB -1.459 30.084 31.823 -0.467 0.000 0.692 83 V HN 0.432 nan 8.190 nan 0.000 0.468 84 G N 0.546 109.267 108.800 -0.132 0.000 2.394 84 G HA2 -0.114 3.846 3.960 0.000 0.000 0.215 84 G HA3 -0.114 3.846 3.960 0.000 0.000 0.215 84 G C 1.534 176.414 174.900 -0.033 0.000 1.165 84 G CA 1.110 46.178 45.100 -0.054 0.000 0.784 84 G HN 0.530 nan 8.290 nan 0.000 0.535 85 I N 0.900 121.445 120.570 -0.043 0.000 2.252 85 I HA -0.113 4.057 4.170 0.000 0.000 0.245 85 I C 2.258 178.360 176.117 -0.026 0.000 1.102 85 I CA 1.096 62.381 61.300 -0.025 0.000 1.385 85 I CB -0.128 37.849 38.000 -0.039 0.000 1.064 85 I HN 0.019 nan 8.210 nan 0.000 0.414 86 D N 0.983 121.362 120.400 -0.034 0.000 2.117 86 D HA -0.141 4.499 4.640 0.000 0.000 0.197 86 D C 2.267 178.562 176.300 -0.009 0.000 0.987 86 D CA 1.504 55.497 54.000 -0.012 0.000 0.829 86 D CB -0.196 40.593 40.800 -0.019 0.000 0.961 86 D HN 0.330 nan 8.370 nan 0.000 0.460 87 A N 0.963 123.768 122.820 -0.026 0.000 1.908 87 A HA -0.104 4.216 4.320 0.000 0.000 0.218 87 A C 2.308 179.891 177.584 -0.002 0.000 1.181 87 A CA 2.373 54.401 52.037 -0.015 0.000 0.627 87 A CB -0.756 18.227 19.000 -0.028 0.000 0.818 87 A HN 0.244 nan 8.150 nan 0.000 0.445 88 A N -0.167 122.647 122.820 -0.009 0.000 1.898 88 A HA -0.058 4.262 4.320 0.000 0.000 0.216 88 A C 2.129 179.706 177.584 -0.011 0.000 1.181 88 A CA 1.483 53.515 52.037 -0.009 0.000 0.620 88 A CB -0.590 18.396 19.000 -0.023 0.000 0.819 88 A HN 0.501 nan 8.150 nan 0.000 0.442 89 I N -0.468 120.084 120.570 -0.030 0.000 2.179 89 I HA -0.264 3.906 4.170 0.000 0.000 0.242 89 I C 2.370 178.464 176.117 -0.039 0.000 1.088 89 I CA 1.223 62.491 61.300 -0.053 0.000 1.357 89 I CB -0.323 37.650 38.000 -0.045 0.000 1.051 89 I HN 0.279 nan 8.210 nan 0.000 0.409 90 L N 0.103 121.324 121.223 -0.004 0.000 2.093 90 L HA -0.168 4.172 4.340 0.000 0.000 0.208 90 L C 2.520 179.406 176.870 0.027 0.000 1.085 90 L CA 1.254 56.110 54.840 0.027 0.000 0.755 90 L CB -0.540 41.582 42.059 0.104 0.000 0.904 90 L HN 0.234 nan 8.230 nan 0.000 0.435 91 E N -0.387 119.834 120.200 0.035 0.000 2.077 91 E HA -0.253 4.098 4.350 0.000 0.000 0.193 91 E C 2.052 178.664 176.600 0.020 0.000 0.989 91 E CA 1.399 57.818 56.400 0.033 0.000 0.800 91 E CB -0.118 29.605 29.700 0.038 0.000 0.746 91 E HN 0.390 nan 8.360 nan 0.000 0.452 92 F N 1.174 121.048 119.950 -0.126 0.000 2.206 92 F HA -0.078 4.449 4.527 0.000 0.000 0.298 92 F C 1.979 177.644 175.800 -0.225 0.000 1.090 92 F CA 0.919 58.818 58.000 -0.169 0.000 1.323 92 F CB 0.082 38.963 39.000 -0.199 0.000 1.028 92 F HN -0.097 nan 8.300 nan 0.000 0.492 93 L N -0.960 120.169 121.223 -0.157 0.000 2.093 93 L HA -0.178 4.162 4.340 0.000 0.000 0.208 93 L C 2.270 178.984 176.870 -0.261 0.000 1.085 93 L CA 0.652 55.228 54.840 -0.439 0.000 0.755 93 L CB -0.820 40.519 42.059 -1.200 0.000 0.904 93 L HN -0.014 nan 8.230 nan 0.000 0.435 94 V N 0.184 120.053 119.914 -0.075 0.000 2.427 94 V HA -0.233 3.887 4.120 0.000 0.000 0.248 94 V C 2.677 178.750 176.094 -0.034 0.000 1.051 94 V CA 1.790 64.139 62.300 0.081 0.000 1.048 94 V CB -0.675 31.213 31.823 0.108 0.000 0.666 94 V HN 0.468 nan 8.190 nan 0.000 0.456 95 A N -0.418 122.314 122.820 -0.147 0.000 2.016 95 A HA -0.003 4.317 4.320 0.000 0.000 0.217 95 A C 1.063 178.485 177.584 -0.270 0.000 1.162 95 A CA 0.847 52.763 52.037 -0.201 0.000 0.662 95 A CB -0.146 18.701 19.000 -0.256 0.000 0.812 95 A HN 0.584 nan 8.150 nan 0.000 0.450 96 N N -0.171 118.305 118.700 -0.373 0.000 2.682 96 N HA 0.121 4.861 4.740 0.000 0.000 0.252 96 N C 0.241 175.622 175.510 -0.215 0.000 1.081 96 N CA -0.090 52.732 53.050 -0.380 0.000 0.844 96 N CB 1.560 39.620 38.487 -0.712 0.000 1.167 96 N HN 0.581 nan 8.380 nan 0.000 0.523 97 E N 2.135 122.272 120.200 -0.105 0.000 2.051 97 E HA -0.135 4.215 4.350 0.000 0.000 0.192 97 E C 0.259 176.877 176.600 0.030 0.000 0.991 97 E CA 1.146 57.552 56.400 0.009 0.000 0.799 97 E CB 0.340 30.052 29.700 0.020 0.000 0.748 97 E HN 0.258 nan 8.360 nan 0.000 0.449 98 K N 1.056 121.435 120.400 -0.036 0.000 2.267 98 K HA 0.290 4.610 4.320 0.000 0.000 0.282 98 K C -1.546 175.022 176.600 -0.054 0.000 1.078 98 K CA -0.351 55.930 56.287 -0.010 0.000 0.903 98 K CB 1.164 33.633 32.500 -0.051 0.000 1.111 98 K HN -0.055 nan 8.250 nan 0.000 0.475 99 V N 3.773 123.668 119.914 -0.032 0.000 3.147 99 V HA 0.269 4.389 4.120 0.000 0.000 0.306 99 V C -1.331 174.719 176.094 -0.073 0.000 1.209 99 V CA -0.960 61.300 62.300 -0.067 0.000 1.023 99 V CB 2.349 34.142 31.823 -0.049 0.000 1.059 99 V HN 0.852 nan 8.190 nan 0.000 0.435 100 Q N 1.683 121.398 119.800 -0.142 0.000 2.340 100 Q HA 0.839 5.179 4.340 0.000 0.000 0.268 100 Q C -1.842 173.990 176.000 -0.280 0.000 1.031 100 Q CA -0.730 54.968 55.803 -0.175 0.000 0.804 100 Q CB 2.458 31.087 28.738 -0.182 0.000 1.286 100 Q HN 0.400 nan 8.270 nan 0.000 0.448 101 V N 2.732 122.468 119.914 -0.296 0.000 2.459 101 V HA 0.418 4.538 4.120 0.000 0.000 0.295 101 V C -0.475 175.291 176.094 -0.546 0.000 1.029 101 V CA -0.720 61.302 62.300 -0.462 0.000 0.874 101 V CB 1.799 33.287 31.823 -0.558 0.000 0.985 101 V HN 0.698 nan 8.190 nan 0.000 0.438 102 V N 4.387 124.001 119.914 -0.500 0.000 2.350 102 V HA 0.421 4.541 4.120 0.000 0.000 0.285 102 V C -0.086 175.773 176.094 -0.392 0.000 1.014 102 V CA -0.672 61.389 62.300 -0.398 0.000 0.831 102 V CB 1.667 33.316 31.823 -0.290 0.000 1.000 102 V HN 0.841 nan 8.190 nan 0.000 0.433 103 N N 5.563 124.057 118.700 -0.345 0.000 2.527 103 N HA 0.380 5.120 4.740 0.000 0.000 0.236 103 N C -0.763 174.696 175.510 -0.085 0.000 0.999 103 N CA -0.314 52.616 53.050 -0.199 0.000 0.935 103 N CB 1.004 39.431 38.487 -0.100 0.000 1.132 103 N HN 0.620 nan 8.380 nan 0.000 0.511 104 L N 2.180 123.354 121.223 -0.081 0.000 2.313 104 L HA 0.326 4.666 4.340 0.000 0.000 0.282 104 L C 1.358 178.247 176.870 0.033 0.000 1.092 104 L CA -0.501 54.324 54.840 -0.024 0.000 0.831 104 L CB 0.847 42.901 42.059 -0.009 0.000 1.159 104 L HN 0.713 nan 8.230 nan 0.000 0.442 105 G N 2.232 111.046 108.800 0.023 0.000 2.298 105 G HA2 -0.281 3.679 3.960 0.000 0.000 0.287 105 G HA3 -0.281 3.679 3.960 0.000 0.000 0.287 105 G C 0.837 175.782 174.900 0.076 0.000 1.075 105 G CA 0.167 45.297 45.100 0.050 0.000 0.960 105 G HN 0.988 nan 8.290 nan 0.000 0.502 106 C N -1.113 118.229 119.300 0.070 0.000 2.432 106 C HA 0.452 4.913 4.460 0.000 0.000 0.282 106 C C 2.788 177.829 174.990 0.085 0.000 1.388 106 C CA 0.530 59.602 59.018 0.091 0.000 1.777 106 C CB -1.281 26.536 27.740 0.128 0.000 1.882 106 C HN 2.399 nan 8.230 nan 0.000 0.520 107 G N 1.147 109.997 108.800 0.083 0.000 2.652 107 G HA2 -0.317 3.643 3.960 0.000 0.000 0.318 107 G HA3 -0.317 3.643 3.960 0.000 0.000 0.318 107 G C 0.802 175.744 174.900 0.070 0.000 1.295 107 G CA 0.832 45.979 45.100 0.079 0.000 0.999 107 G HN 0.848 nan 8.290 nan 0.000 0.548 108 S N 1.329 117.048 115.700 0.032 0.000 2.710 108 S HA 0.224 4.694 4.470 0.000 0.000 0.224 108 S C 0.493 174.950 174.600 -0.237 0.000 0.948 108 S CA 0.489 58.624 58.200 -0.109 0.000 0.949 108 S CB 0.001 63.127 63.200 -0.123 0.000 0.778 108 S HN 0.676 nan 8.310 nan 0.000 0.498 109 D N 1.657 122.005 120.400 -0.087 0.000 2.458 109 D HA 0.029 4.669 4.640 0.000 0.000 0.243 109 D C 0.455 176.653 176.300 -0.170 0.000 1.146 109 D CA 0.320 54.278 54.000 -0.070 0.000 0.877 109 D CB 0.484 41.303 40.800 0.032 0.000 1.176 109 D HN 0.189 nan 8.370 nan 0.000 0.461 110 L N 4.062 125.155 121.223 -0.218 0.000 2.857 110 L HA 0.174 4.514 4.340 0.000 0.000 0.249 110 L C 2.116 178.842 176.870 -0.240 0.000 1.172 110 L CA -0.268 54.357 54.840 -0.357 0.000 0.980 110 L CB 0.022 41.695 42.059 -0.644 0.000 1.299 110 L HN 0.413 nan 8.230 nan 0.000 0.535 111 R N 0.906 121.358 120.500 -0.081 0.000 2.193 111 R HA -0.167 4.173 4.340 0.000 0.000 0.229 111 R C 2.182 178.398 176.300 -0.141 0.000 1.110 111 R CA 1.313 57.424 56.100 0.018 0.000 0.988 111 R CB -0.382 29.991 30.300 0.121 0.000 0.871 111 R HN 0.342 nan 8.270 nan 0.000 0.458 112 M N 1.119 120.429 119.600 -0.485 0.000 2.213 112 M HA -0.091 4.390 4.480 0.000 0.000 0.263 112 M C 1.702 177.676 176.300 -0.543 0.000 1.062 112 M CA 1.657 56.454 55.300 -0.838 0.000 1.105 112 M CB -0.896 30.729 32.600 -1.625 0.000 1.385 112 M HN 0.259 nan 8.290 nan 0.000 0.417 113 L N 1.042 121.940 121.223 -0.543 0.000 1.994 113 L HA -0.116 4.224 4.340 0.000 0.000 0.208 113 L C 0.026 176.718 176.870 -0.296 0.000 1.071 113 L CA 1.595 56.033 54.840 -0.670 0.000 0.745 113 L CB -2.780 38.548 42.059 -1.219 0.000 0.892 113 L HN 0.243 nan 8.230 nan 0.000 0.431 114 P HA -0.146 nan 4.420 nan 0.000 0.217 114 P C 2.011 179.388 177.300 0.128 0.000 1.151 114 P CA 1.423 64.665 63.100 0.237 0.000 0.828 114 P CB 0.068 31.981 31.700 0.355 0.000 0.788 115 L N -0.974 120.314 121.223 0.108 0.000 2.046 115 L HA -0.141 4.199 4.340 0.000 0.000 0.208 115 L C 2.835 179.835 176.870 0.216 0.000 1.077 115 L CA 1.261 56.242 54.840 0.235 0.000 0.747 115 L CB -1.024 41.159 42.059 0.206 0.000 0.896 115 L HN -0.110 nan 8.230 nan 0.000 0.432 116 L N -0.613 120.634 121.223 0.040 0.000 2.083 116 L HA -0.227 4.113 4.340 0.000 0.000 0.209 116 L C 2.673 179.553 176.870 0.016 0.000 1.083 116 L CA 0.941 55.792 54.840 0.017 0.000 0.752 116 L CB -0.342 41.657 42.059 -0.101 0.000 0.899 116 L HN 0.305 nan 8.230 nan 0.000 0.433 117 Q N 0.136 119.937 119.800 0.003 0.000 2.083 117 Q HA -0.159 4.182 4.340 0.000 0.000 0.198 117 Q C 2.137 178.107 176.000 -0.050 0.000 0.969 117 Q CA 1.710 57.512 55.803 -0.001 0.000 0.838 117 Q CB -0.128 28.643 28.738 0.055 0.000 0.900 117 Q HN 0.392 nan 8.270 nan 0.000 0.436 118 M N -1.037 118.514 119.600 -0.081 0.000 2.319 118 M HA 0.032 4.513 4.480 0.000 0.000 0.265 118 M C -0.393 175.528 176.300 -0.631 0.000 1.068 118 M CA 0.764 55.841 55.300 -0.371 0.000 1.118 118 M CB 0.374 32.689 32.600 -0.475 0.000 1.395 118 M HN 0.005 nan 8.290 nan 0.000 0.435 119 F N -0.961 118.988 119.950 -0.001 0.000 2.552 119 F HA 0.335 4.863 4.527 0.000 0.000 0.369 119 F C -1.964 173.810 175.800 -0.042 0.000 1.112 119 F CA -2.267 55.733 58.000 0.000 0.000 1.129 119 F CB 0.506 39.521 39.000 0.026 0.000 1.360 119 F HN -0.184 nan 8.300 nan 0.000 0.473 120 P HA -0.161 nan 4.420 nan 0.000 0.221 120 P C 0.765 177.841 177.300 -0.372 0.000 1.145 120 P CA 1.544 64.518 63.100 -0.210 0.000 0.795 120 P CB 0.067 31.573 31.700 -0.324 0.000 0.775 121 H N -2.049 117.078 119.070 0.094 0.000 2.528 121 H HA 0.238 4.794 4.556 0.000 0.000 0.282 121 H C 0.395 175.756 175.328 0.056 0.000 1.097 121 H CA -0.673 55.411 56.048 0.060 0.000 1.121 121 H CB 0.051 29.838 29.762 0.041 0.000 1.590 121 H HN 0.125 nan 8.280 nan 0.000 0.553 122 L N 1.670 122.979 121.223 0.143 0.000 2.305 122 L HA 0.542 4.882 4.340 0.000 0.000 0.281 122 L C -0.114 176.812 176.870 0.095 0.000 1.085 122 L CA -0.450 54.454 54.840 0.106 0.000 0.813 122 L CB 0.750 42.889 42.059 0.133 0.000 1.157 122 L HN 0.036 nan 8.230 nan 0.000 0.436 123 A N 5.100 127.962 122.820 0.070 0.000 2.330 123 A HA 0.588 4.908 4.320 0.000 0.000 0.327 123 A C -1.659 175.989 177.584 0.107 0.000 1.155 123 A CA -0.428 51.654 52.037 0.075 0.000 0.803 123 A CB 0.610 19.624 19.000 0.024 0.000 1.208 123 A HN 0.788 nan 8.150 nan 0.000 0.477 124 Y N 1.704 122.014 120.300 0.017 0.000 2.406 124 Y HA 0.560 5.110 4.550 0.000 0.000 0.340 124 Y C -1.104 174.804 175.900 0.013 0.000 0.975 124 Y CA -0.661 57.462 58.100 0.039 0.000 1.056 124 Y CB 2.115 40.650 38.460 0.125 0.000 1.210 124 Y HN 0.494 nan 8.280 nan 0.000 0.448 125 V N 5.293 125.181 119.914 -0.043 0.000 2.444 125 V HA 0.295 4.415 4.120 0.000 0.000 0.294 125 V C -1.041 175.046 176.094 -0.013 0.000 1.022 125 V CA -0.828 61.447 62.300 -0.040 0.000 0.850 125 V CB 1.532 33.312 31.823 -0.073 0.000 0.992 125 V HN 0.681 nan 8.190 nan 0.000 0.426 126 D N 4.386 124.842 120.400 0.093 0.000 2.232 126 D HA 0.636 5.277 4.640 0.000 0.000 0.242 126 D C -0.560 175.772 176.300 0.053 0.000 1.093 126 D CA 0.086 54.180 54.000 0.156 0.000 0.845 126 D CB 1.705 42.666 40.800 0.268 0.000 1.124 126 D HN 0.393 nan 8.370 nan 0.000 0.467 127 I N 2.182 122.774 120.570 0.036 0.000 2.533 127 I HA 0.385 4.555 4.170 0.000 0.000 0.290 127 I C -0.181 175.941 176.117 0.009 0.000 1.056 127 I CA -0.625 60.683 61.300 0.013 0.000 1.057 127 I CB 2.235 40.228 38.000 -0.012 0.000 1.240 127 I HN 0.140 nan 8.210 nan 0.000 0.423 128 D N 3.102 123.505 120.400 0.005 0.000 2.692 128 D HA 0.276 4.916 4.640 0.000 0.000 0.303 128 D C -1.217 175.090 176.300 0.012 0.000 1.278 128 D CA -0.461 53.535 54.000 -0.007 0.000 0.852 128 D CB 1.700 42.536 40.800 0.060 0.000 1.375 128 D HN 0.236 nan 8.370 nan 0.000 0.453 129 Y N 1.699 122.010 120.300 0.018 0.000 2.652 129 Y HA -0.069 4.481 4.550 0.000 0.000 0.344 129 Y C 2.179 178.084 175.900 0.007 0.000 1.254 129 Y CA 0.563 58.669 58.100 0.009 0.000 1.480 129 Y CB 0.382 38.842 38.460 -0.001 0.000 1.345 129 Y HN 0.369 nan 8.280 nan 0.000 0.617 130 N N 1.383 120.204 118.700 0.201 0.000 2.069 130 N HA -0.289 4.451 4.740 0.000 0.000 0.196 130 N C 1.196 176.753 175.510 0.079 0.000 1.024 130 N CA 2.251 55.361 53.050 0.101 0.000 0.869 130 N CB 0.090 38.620 38.487 0.070 0.000 1.035 130 N HN 0.748 nan 8.380 nan 0.000 0.434 131 E N 0.137 120.379 120.200 0.070 0.000 2.106 131 E HA -0.041 4.309 4.350 0.000 0.000 0.192 131 E C 2.211 178.844 176.600 0.056 0.000 0.984 131 E CA 1.030 57.453 56.400 0.038 0.000 0.806 131 E CB -0.111 29.588 29.700 -0.002 0.000 0.750 131 E HN 0.290 nan 8.360 nan 0.000 0.458 132 S N 0.159 115.910 115.700 0.085 0.000 2.345 132 S HA -0.142 4.328 4.470 0.000 0.000 0.220 132 S C 2.291 176.945 174.600 0.090 0.000 1.031 132 S CA 1.275 59.531 58.200 0.092 0.000 0.996 132 S CB -0.444 62.826 63.200 0.116 0.000 0.882 132 S HN 0.335 nan 8.310 nan 0.000 0.445 133 V N 0.921 120.887 119.914 0.087 0.000 2.515 133 V HA -0.084 4.037 4.120 0.000 0.000 0.250 133 V C 2.062 178.181 176.094 0.041 0.000 1.058 133 V CA 1.411 63.755 62.300 0.072 0.000 1.064 133 V CB -0.747 31.115 31.823 0.066 0.000 0.675 133 V HN 0.235 nan 8.190 nan 0.000 0.461 134 E N 0.638 120.855 120.200 0.028 0.000 2.085 134 E HA -0.197 4.153 4.350 0.000 0.000 0.194 134 E C 2.120 178.686 176.600 -0.056 0.000 0.994 134 E CA 1.769 58.165 56.400 -0.007 0.000 0.801 134 E CB -0.382 29.319 29.700 0.001 0.000 0.743 134 E HN 0.624 nan 8.360 nan 0.000 0.453 135 L N 1.649 122.853 121.223 -0.031 0.000 2.056 135 L HA -0.127 4.213 4.340 0.000 0.000 0.207 135 L C 2.326 179.128 176.870 -0.113 0.000 1.078 135 L CA 1.860 56.649 54.840 -0.086 0.000 0.749 135 L CB -0.399 41.675 42.059 0.024 0.000 0.901 135 L HN -0.059 nan 8.230 nan 0.000 0.433 136 K N -0.511 119.898 120.400 0.016 0.000 2.026 136 K HA -0.262 4.059 4.320 0.000 0.000 0.208 136 K C 2.111 178.705 176.600 -0.009 0.000 1.048 136 K CA 1.684 58.018 56.287 0.080 0.000 0.929 136 K CB -0.265 32.338 32.500 0.172 0.000 0.713 136 K HN 0.419 nan 8.250 nan 0.000 0.439 137 N N 0.289 118.979 118.700 -0.018 0.000 2.061 137 N HA -0.159 4.581 4.740 0.000 0.000 0.193 137 N C 1.522 176.949 175.510 -0.139 0.000 1.030 137 N CA 2.175 55.203 53.050 -0.037 0.000 0.856 137 N CB -0.273 38.201 38.487 -0.022 0.000 1.023 137 N HN 0.099 nan 8.380 nan 0.000 0.424 138 S N -0.261 115.265 115.700 -0.290 0.000 2.368 138 S HA -0.038 4.433 4.470 0.000 0.000 0.225 138 S C 1.992 176.257 174.600 -0.558 0.000 1.030 138 S CA 1.055 58.920 58.200 -0.559 0.000 0.999 138 S CB -0.268 62.261 63.200 -1.118 0.000 0.844 138 S HN 0.351 nan 8.310 nan 0.000 0.459 139 I N 1.182 121.453 120.570 -0.499 0.000 2.202 139 I HA -0.145 4.025 4.170 0.000 0.000 0.242 139 I C 2.015 178.017 176.117 -0.191 0.000 1.091 139 I CA 1.002 62.084 61.300 -0.363 0.000 1.368 139 I CB -0.325 37.304 38.000 -0.618 0.000 1.058 139 I HN 0.214 nan 8.210 nan 0.000 0.410 140 L N 0.125 121.273 121.223 -0.126 0.000 2.083 140 L HA -0.194 4.146 4.340 0.000 0.000 0.209 140 L C 2.590 179.434 176.870 -0.043 0.000 1.083 140 L CA 1.432 56.238 54.840 -0.058 0.000 0.752 140 L CB -0.478 41.571 42.059 -0.016 0.000 0.899 140 L HN 0.187 nan 8.230 nan 0.000 0.433 141 R N -0.742 119.734 120.500 -0.039 0.000 2.210 141 R HA -0.101 4.240 4.340 0.000 0.000 0.203 141 R C 2.082 178.397 176.300 0.025 0.000 1.010 141 R CA 0.533 56.629 56.100 -0.006 0.000 1.008 141 R CB 0.087 30.384 30.300 -0.003 0.000 0.923 141 R HN 0.186 nan 8.270 nan 0.000 0.469 142 E N 0.921 121.152 120.200 0.051 0.000 2.122 142 E HA -0.019 4.331 4.350 0.000 0.000 0.190 142 E C 0.224 176.865 176.600 0.068 0.000 0.977 142 E CA 0.505 56.976 56.400 0.117 0.000 0.820 142 E CB 0.148 30.038 29.700 0.317 0.000 0.770 142 E HN -0.016 nan 8.360 nan 0.000 0.462 143 S N 0.420 116.145 115.700 0.042 0.000 2.481 143 S HA 0.023 4.494 4.470 0.000 0.000 0.276 143 S C 0.961 175.582 174.600 0.035 0.000 1.247 143 S CA -0.100 58.122 58.200 0.035 0.000 1.053 143 S CB 0.646 63.862 63.200 0.028 0.000 0.925 143 S HN 0.378 nan 8.310 nan 0.000 0.491 144 E N 4.032 124.256 120.200 0.040 0.000 2.058 144 E HA -0.178 4.172 4.350 0.000 0.000 0.194 144 E C 1.691 178.327 176.600 0.060 0.000 0.997 144 E CA 1.495 57.920 56.400 0.041 0.000 0.801 144 E CB -0.088 29.633 29.700 0.036 0.000 0.746 144 E HN 0.903 nan 8.360 nan 0.000 0.450 145 I N 0.531 121.157 120.570 0.094 0.000 2.315 145 I HA -0.254 3.917 4.170 0.000 0.000 0.248 145 I C 2.022 178.243 176.117 0.173 0.000 1.117 145 I CA 0.810 62.212 61.300 0.171 0.000 1.404 145 I CB 0.093 38.223 38.000 0.215 0.000 1.071 145 I HN 0.212 nan 8.210 nan 0.000 0.419 146 L N 0.016 121.281 121.223 0.071 0.000 2.072 146 L HA -0.142 4.198 4.340 0.000 0.000 0.205 146 L C 2.740 179.544 176.870 -0.111 0.000 1.079 146 L CA 0.921 55.705 54.840 -0.093 0.000 0.752 146 L CB -0.745 41.267 42.059 -0.078 0.000 0.906 146 L HN 0.130 nan 8.230 nan 0.000 0.436 147 R N 0.408 120.885 120.500 -0.039 0.000 2.096 147 R HA -0.187 4.154 4.340 0.000 0.000 0.240 147 R C 2.294 178.575 176.300 -0.032 0.000 1.139 147 R CA 1.725 57.806 56.100 -0.032 0.000 0.952 147 R CB -0.547 29.752 30.300 -0.001 0.000 0.854 147 R HN 0.340 nan 8.270 nan 0.000 0.436 148 I N 0.762 121.334 120.570 0.003 0.000 2.286 148 I HA -0.279 3.892 4.170 0.000 0.000 0.248 148 I C 2.528 178.646 176.117 0.002 0.000 1.115 148 I CA 1.511 62.824 61.300 0.022 0.000 1.392 148 I CB -0.320 37.720 38.000 0.066 0.000 1.065 148 I HN 0.254 nan 8.210 nan 0.000 0.418 149 S N 0.646 116.323 115.700 -0.038 0.000 2.442 149 S HA -0.083 4.388 4.470 0.000 0.000 0.236 149 S C 1.656 176.110 174.600 -0.243 0.000 1.007 149 S CA 0.936 59.038 58.200 -0.164 0.000 0.965 149 S CB -0.353 62.493 63.200 -0.589 0.000 0.773 149 S HN 0.494 nan 8.310 nan 0.000 0.504 150 L N 0.266 121.370 121.223 -0.199 0.000 2.858 150 L HA 0.407 4.748 4.340 0.000 0.000 0.251 150 L C 1.419 178.245 176.870 -0.074 0.000 1.149 150 L CA 0.168 54.903 54.840 -0.175 0.000 0.955 150 L CB 0.118 42.054 42.059 -0.205 0.000 1.289 150 L HN 0.496 nan 8.230 nan 0.000 0.542 151 G N 1.516 110.285 108.800 -0.051 0.000 2.246 151 G HA2 -0.268 3.692 3.960 0.000 0.000 0.273 151 G HA3 -0.268 3.692 3.960 0.000 0.000 0.273 151 G C 0.011 174.905 174.900 -0.011 0.000 1.055 151 G CA 0.119 45.206 45.100 -0.022 0.000 0.851 151 G HN 0.219 nan 8.290 nan 0.000 0.500 152 L N 0.386 121.601 121.223 -0.013 0.000 2.399 152 L HA 0.663 5.004 4.340 0.000 0.000 0.265 152 L C 1.239 178.112 176.870 0.004 0.000 1.089 152 L CA -0.283 54.557 54.840 -0.001 0.000 0.802 152 L CB 1.629 43.687 42.059 -0.002 0.000 1.180 152 L HN 0.427 nan 8.230 nan 0.000 0.454 153 S N 0.322 116.027 115.700 0.009 0.000 2.585 153 S HA 0.198 4.668 4.470 0.000 0.000 0.277 153 S C 0.659 175.268 174.600 0.015 0.000 1.241 153 S CA -0.703 57.504 58.200 0.012 0.000 1.041 153 S CB 1.605 64.813 63.200 0.012 0.000 0.987 153 S HN 0.698 nan 8.310 nan 0.000 0.512 154 K N 0.850 121.260 120.400 0.017 0.000 2.209 154 K HA -0.070 4.250 4.320 0.000 0.000 0.204 154 K C -0.062 176.554 176.600 0.027 0.000 1.048 154 K CA 1.188 57.489 56.287 0.023 0.000 0.940 154 K CB -0.058 32.456 32.500 0.024 0.000 0.729 154 K HN 0.771 nan 8.250 nan 0.000 0.451 155 E N 0.832 121.046 120.200 0.023 0.000 2.283 155 E HA 0.091 4.441 4.350 0.000 0.000 0.267 155 E C -1.001 175.613 176.600 0.023 0.000 1.045 155 E CA -0.544 55.870 56.400 0.024 0.000 0.884 155 E CB 1.037 30.750 29.700 0.022 0.000 1.106 155 E HN 0.009 nan 8.360 nan 0.000 0.408 156 D N 1.371 121.785 120.400 0.023 0.000 2.470 156 D HA 0.035 4.676 4.640 0.000 0.000 0.226 156 D C 0.280 176.595 176.300 0.026 0.000 1.196 156 D CA 0.158 54.172 54.000 0.023 0.000 0.979 156 D CB 0.158 40.971 40.800 0.022 0.000 1.059 156 D HN 0.444 nan 8.370 nan 0.000 0.515 157 T N -1.792 112.778 114.554 0.027 0.000 3.145 157 T HA 0.460 4.810 4.350 0.000 0.000 0.255 157 T C 0.662 175.383 174.700 0.034 0.000 1.039 157 T CA -0.627 61.489 62.100 0.027 0.000 0.928 157 T CB 0.324 69.204 68.868 0.021 0.000 1.029 157 T HN 0.207 nan 8.240 nan 0.000 0.554 158 A N 1.215 124.062 122.820 0.045 0.000 2.295 158 A HA 0.768 5.088 4.320 0.000 0.000 0.318 158 A C 0.026 177.654 177.584 0.074 0.000 1.134 158 A CA -0.865 51.214 52.037 0.071 0.000 0.827 158 A CB 1.035 20.091 19.000 0.094 0.000 1.136 158 A HN 0.464 nan 8.150 nan 0.000 0.493 159 K N 0.175 120.630 120.400 0.092 0.000 2.502 159 K HA 0.555 4.875 4.320 0.000 0.000 0.252 159 K C 0.358 176.986 176.600 0.046 0.000 1.043 159 K CA -0.544 55.779 56.287 0.060 0.000 0.999 159 K CB 0.768 33.300 32.500 0.052 0.000 1.343 159 K HN 0.578 nan 8.250 nan 0.000 0.513 160 S N 1.418 117.116 115.700 -0.004 0.000 2.572 160 S HA 0.135 4.605 4.470 0.000 0.000 0.279 160 S C -1.745 172.772 174.600 -0.138 0.000 1.341 160 S CA -1.134 57.022 58.200 -0.074 0.000 1.043 160 S CB 0.291 63.452 63.200 -0.066 0.000 0.887 160 S HN 0.436 nan 8.310 nan 0.000 0.516 161 P HA 0.287 nan 4.420 nan 0.000 0.259 161 P C -0.850 176.103 177.300 -0.578 0.000 1.530 161 P CA -0.082 62.742 63.100 -0.460 0.000 1.022 161 P CB -0.208 31.164 31.700 -0.547 0.000 1.514 162 F N -0.517 119.419 119.950 -0.024 0.000 2.458 162 F HA 0.345 4.872 4.527 0.000 0.000 0.330 162 F C 1.829 177.609 175.800 -0.033 0.000 1.082 162 F CA -0.972 57.004 58.000 -0.040 0.000 0.995 162 F CB 1.837 40.805 39.000 -0.053 0.000 1.170 162 F HN -0.345 nan 8.300 nan 0.000 0.478 163 L N 1.689 123.005 121.223 0.156 0.000 2.253 163 L HA 0.283 4.623 4.340 0.000 0.000 0.205 163 L C 0.042 176.956 176.870 0.072 0.000 1.078 163 L CA 0.803 55.693 54.840 0.084 0.000 0.805 163 L CB 0.197 42.286 42.059 0.050 0.000 0.963 163 L HN 0.451 nan 8.230 nan 0.000 0.459 164 I N -0.538 120.062 120.570 0.051 0.000 2.545 164 I HA 0.256 4.427 4.170 0.000 0.000 0.292 164 I C -1.199 174.847 176.117 -0.118 0.000 1.040 164 I CA -0.361 60.934 61.300 -0.007 0.000 1.068 164 I CB 2.412 40.424 38.000 0.020 0.000 1.251 164 I HN -0.175 nan 8.210 nan 0.000 0.424 165 D N 5.094 125.418 120.400 -0.127 0.000 2.586 165 D HA 0.207 4.847 4.640 0.000 0.000 0.254 165 D C -1.080 175.131 176.300 -0.148 0.000 1.248 165 D CA -0.246 53.587 54.000 -0.279 0.000 0.843 165 D CB 0.799 41.382 40.800 -0.362 0.000 1.332 165 D HN 0.334 nan 8.370 nan 0.000 0.523 166 Q N 1.446 121.189 119.800 -0.095 0.000 2.397 166 Q HA 0.582 4.922 4.340 0.000 0.000 0.260 166 Q C 0.960 176.953 176.000 -0.013 0.000 1.002 166 Q CA 0.197 55.984 55.803 -0.027 0.000 0.716 166 Q CB 1.169 29.920 28.738 0.023 0.000 1.258 166 Q HN 0.472 nan 8.270 nan 0.000 0.477 167 G N 3.482 112.265 108.800 -0.029 0.000 2.774 167 G HA2 -0.420 3.541 3.960 0.000 0.000 0.342 167 G HA3 -0.420 3.541 3.960 0.000 0.000 0.342 167 G C 0.624 175.513 174.900 -0.019 0.000 1.185 167 G CA 0.815 45.904 45.100 -0.020 0.000 0.956 167 G HN 0.608 nan 8.290 nan 0.000 0.561 168 R N -0.512 119.998 120.500 0.015 0.000 2.468 168 R HA 0.365 4.705 4.340 0.000 0.000 0.280 168 R C -0.266 176.101 176.300 0.111 0.000 0.963 168 R CA -0.041 56.083 56.100 0.039 0.000 1.083 168 R CB 0.647 30.972 30.300 0.043 0.000 1.200 168 R HN 0.435 nan 8.270 nan 0.000 0.541 169 Y N 0.984 121.249 120.300 -0.059 0.000 2.391 169 Y HA 0.414 4.964 4.550 0.000 0.000 0.341 169 Y C -1.225 174.626 175.900 -0.081 0.000 0.965 169 Y CA -1.204 56.870 58.100 -0.043 0.000 1.067 169 Y CB 1.276 39.687 38.460 -0.081 0.000 1.199 169 Y HN -0.280 nan 8.280 nan 0.000 0.450 170 K N 5.785 125.774 120.400 -0.684 0.000 2.378 170 K HA 0.585 4.906 4.320 0.000 0.000 0.252 170 K C -2.054 174.098 176.600 -0.747 0.000 0.931 170 K CA -1.085 54.807 56.287 -0.658 0.000 0.794 170 K CB 2.378 34.590 32.500 -0.481 0.000 1.181 170 K HN 0.563 nan 8.250 nan 0.000 0.425 171 L N 2.329 123.280 121.223 -0.454 0.000 2.349 171 L HA 0.721 5.061 4.340 0.000 0.000 0.278 171 L C -1.513 175.389 176.870 0.055 0.000 0.996 171 L CA -0.171 54.555 54.840 -0.190 0.000 0.825 171 L CB 1.491 43.485 42.059 -0.109 0.000 1.243 171 L HN 0.771 nan 8.230 nan 0.000 0.412 172 A N 4.108 126.972 122.820 0.074 0.000 2.449 172 A HA 0.928 5.248 4.320 0.000 0.000 0.302 172 A C -0.844 176.751 177.584 0.017 0.000 1.048 172 A CA -0.219 51.858 52.037 0.068 0.000 0.708 172 A CB 1.423 20.473 19.000 0.083 0.000 1.274 172 A HN 1.071 nan 8.150 nan 0.000 0.410 173 A N 0.258 123.073 122.820 -0.007 0.000 2.363 173 A HA 0.641 4.961 4.320 0.000 0.000 0.270 173 A C -0.145 177.428 177.584 -0.017 0.000 1.121 173 A CA -0.177 51.863 52.037 0.005 0.000 0.800 173 A CB 0.070 19.079 19.000 0.016 0.000 1.052 173 A HN 2.031 nan 8.150 nan 0.000 0.493 174 C N 1.848 121.139 119.300 -0.016 0.000 3.181 174 C HA 0.482 4.942 4.460 0.000 0.000 0.362 174 C C -1.590 173.345 174.990 -0.091 0.000 1.125 174 C CA -0.726 58.269 59.018 -0.039 0.000 1.265 174 C CB 1.534 29.245 27.740 -0.047 0.000 1.632 174 C HN 0.960 nan 8.230 nan 0.000 0.525 175 D N 3.544 123.911 120.400 -0.055 0.000 2.380 175 D HA 0.300 4.941 4.640 0.000 0.000 0.230 175 D C 0.888 177.128 176.300 -0.100 0.000 1.154 175 D CA -0.109 53.824 54.000 -0.111 0.000 0.859 175 D CB 0.797 41.648 40.800 0.085 0.000 1.045 175 D HN 0.614 nan 8.370 nan 0.000 0.495 176 L N 3.235 124.356 121.223 -0.170 0.000 2.551 176 L HA -0.009 4.331 4.340 0.000 0.000 0.228 176 L C 1.432 178.293 176.870 -0.015 0.000 1.153 176 L CA 0.438 55.235 54.840 -0.071 0.000 0.851 176 L CB -0.283 41.736 42.059 -0.067 0.000 0.959 176 L HN 0.355 nan 8.230 nan 0.000 0.451 177 N N -0.839 117.859 118.700 -0.003 0.000 2.515 177 N HA -0.088 4.652 4.740 0.000 0.000 0.185 177 N C 0.330 175.862 175.510 0.036 0.000 1.109 177 N CA 0.149 53.225 53.050 0.044 0.000 0.903 177 N CB 0.215 38.755 38.487 0.089 0.000 0.969 177 N HN 0.129 nan 8.380 nan 0.000 0.450 178 D N 0.693 121.106 120.400 0.022 0.000 2.472 178 D HA 0.095 4.735 4.640 0.000 0.000 0.234 178 D C 0.606 176.911 176.300 0.007 0.000 1.088 178 D CA -0.461 53.549 54.000 0.017 0.000 0.882 178 D CB 0.713 41.526 40.800 0.021 0.000 1.037 178 D HN -0.055 nan 8.370 nan 0.000 0.520 179 I N 2.881 123.454 120.570 0.006 0.000 2.361 179 I HA -0.203 3.967 4.170 0.000 0.000 0.251 179 I C 1.948 178.063 176.117 -0.004 0.000 1.133 179 I CA 1.465 62.766 61.300 0.002 0.000 1.413 179 I CB 0.075 38.074 38.000 -0.003 0.000 1.073 179 I HN 0.334 nan 8.210 nan 0.000 0.424 180 T N -0.158 114.392 114.554 -0.005 0.000 2.737 180 T HA -0.175 4.175 4.350 0.000 0.000 0.265 180 T C 1.815 176.509 174.700 -0.011 0.000 1.038 180 T CA 1.582 63.676 62.100 -0.009 0.000 1.144 180 T CB -0.192 68.670 68.868 -0.009 0.000 0.866 180 T HN 0.408 nan 8.240 nan 0.000 0.434 181 E N 0.292 120.487 120.200 -0.009 0.000 2.070 181 E HA -0.145 4.205 4.350 0.000 0.000 0.197 181 E C 2.413 179.003 176.600 -0.017 0.000 1.004 181 E CA 1.542 57.933 56.400 -0.015 0.000 0.805 181 E CB -0.118 29.575 29.700 -0.011 0.000 0.744 181 E HN 0.392 nan 8.360 nan 0.000 0.451 182 T N 0.023 114.572 114.554 -0.009 0.000 2.708 182 T HA -0.169 4.181 4.350 0.000 0.000 0.266 182 T C 2.157 176.860 174.700 0.004 0.000 1.037 182 T CA 1.945 64.045 62.100 -0.001 0.000 1.146 182 T CB -0.528 68.345 68.868 0.009 0.000 0.865 182 T HN 0.416 nan 8.240 nan 0.000 0.435 183 T N 0.883 115.435 114.554 -0.003 0.000 2.904 183 T HA -0.011 4.339 4.350 0.000 0.000 0.267 183 T C 2.008 176.703 174.700 -0.008 0.000 1.059 183 T CA 0.624 62.718 62.100 -0.010 0.000 1.137 183 T CB -0.255 68.599 68.868 -0.023 0.000 0.879 183 T HN 0.304 nan 8.240 nan 0.000 0.467 184 R N 0.315 120.808 120.500 -0.013 0.000 2.092 184 R HA 0.133 4.473 4.340 0.000 0.000 0.231 184 R C 2.391 178.679 176.300 -0.020 0.000 1.119 184 R CA 1.133 57.222 56.100 -0.018 0.000 0.970 184 R CB -0.569 29.715 30.300 -0.027 0.000 0.864 184 R HN 0.306 nan 8.270 nan 0.000 0.440 185 L N 0.879 122.088 121.223 -0.023 0.000 2.027 185 L HA -0.085 4.255 4.340 0.000 0.000 0.206 185 L C 1.840 178.734 176.870 0.040 0.000 1.074 185 L CA 1.648 56.471 54.840 -0.028 0.000 0.745 185 L CB -0.407 41.629 42.059 -0.037 0.000 0.898 185 L HN 0.122 nan 8.230 nan 0.000 0.433 186 L N -0.379 120.878 121.223 0.057 0.000 2.127 186 L HA -0.213 4.127 4.340 0.000 0.000 0.211 186 L C 2.058 178.995 176.870 0.111 0.000 1.089 186 L CA 1.192 56.099 54.840 0.113 0.000 0.757 186 L CB -0.813 41.321 42.059 0.124 0.000 0.899 186 L HN 0.311 nan 8.230 nan 0.000 0.434 187 D N -0.442 119.994 120.400 0.060 0.000 2.263 187 D HA -0.113 4.527 4.640 0.000 0.000 0.208 187 D C 1.888 178.236 176.300 0.080 0.000 0.971 187 D CA 1.333 55.366 54.000 0.054 0.000 0.867 187 D CB 0.155 40.968 40.800 0.022 0.000 0.929 187 D HN 0.371 nan 8.370 nan 0.000 0.492 188 V N -1.553 118.421 119.914 0.101 0.000 3.578 188 V HA 0.141 4.262 4.120 0.000 0.000 0.290 188 V C 1.539 177.779 176.094 0.243 0.000 1.376 188 V CA 0.267 62.658 62.300 0.150 0.000 1.083 188 V CB -0.391 31.508 31.823 0.127 0.000 0.911 188 V HN 0.330 nan 8.190 nan 0.000 0.433 189 C N -0.842 118.587 119.300 0.215 0.000 3.785 189 C HA 0.670 5.130 4.460 0.000 0.000 0.312 189 C C 0.867 175.921 174.990 0.106 0.000 1.566 189 C CA 0.427 59.553 59.018 0.180 0.000 1.837 189 C CB -0.929 26.966 27.740 0.259 0.000 2.826 189 C HN 0.704 nan 8.230 nan 0.000 0.667 190 T N -1.943 112.696 114.554 0.143 0.000 2.864 190 T HA 0.669 5.019 4.350 0.000 0.000 0.299 190 T C -1.618 173.203 174.700 0.201 0.000 1.166 190 T CA -0.298 61.902 62.100 0.166 0.000 1.007 190 T CB 2.057 71.095 68.868 0.284 0.000 1.219 190 T HN 0.194 nan 8.240 nan 0.000 0.506 191 K N 0.856 121.383 120.400 0.212 0.000 2.318 191 K HA 0.450 4.770 4.320 0.000 0.000 0.249 191 K C 1.052 177.848 176.600 0.328 0.000 0.942 191 K CA -0.993 55.420 56.287 0.209 0.000 0.808 191 K CB 2.604 35.180 32.500 0.127 0.000 1.189 191 K HN 0.825 nan 8.250 nan 0.000 0.428 192 R N 1.333 121.989 120.500 0.259 0.000 2.103 192 R HA -0.154 4.186 4.340 0.000 0.000 0.242 192 R C 0.680 177.181 176.300 0.334 0.000 1.142 192 R CA 1.792 58.064 56.100 0.287 0.000 0.960 192 R CB 0.318 30.701 30.300 0.140 0.000 0.858 192 R HN 0.469 nan 8.270 nan 0.000 0.439 193 E N 0.119 120.451 120.200 0.220 0.000 2.479 193 E HA 0.080 4.430 4.350 0.000 0.000 0.193 193 E C 0.262 176.940 176.600 0.130 0.000 1.049 193 E CA 0.108 56.619 56.400 0.185 0.000 0.870 193 E CB 0.323 30.107 29.700 0.140 0.000 0.944 193 E HN 0.436 nan 8.360 nan 0.000 0.492 194 I N 3.378 124.010 120.570 0.104 0.000 2.471 194 I HA 0.087 4.257 4.170 0.000 0.000 0.286 194 I C -2.181 173.892 176.117 -0.073 0.000 1.079 194 I CA -2.058 59.247 61.300 0.007 0.000 1.398 194 I CB 0.482 38.477 38.000 -0.009 0.000 1.403 194 I HN -0.344 nan 8.210 nan 0.000 0.530 195 P HA -0.013 nan 4.420 nan 0.000 0.262 195 P C -0.849 176.306 177.300 -0.242 0.000 1.182 195 P CA 0.405 63.322 63.100 -0.305 0.000 0.761 195 P CB 0.383 31.822 31.700 -0.435 0.000 0.795 196 T N 4.460 118.787 114.554 -0.379 0.000 2.841 196 T HA 0.525 4.875 4.350 0.000 0.000 0.285 196 T C 0.030 174.340 174.700 -0.650 0.000 0.991 196 T CA -0.382 61.398 62.100 -0.532 0.000 0.966 196 T CB 0.550 68.942 68.868 -0.794 0.000 0.962 196 T HN 0.150 nan 8.240 nan 0.000 0.438 197 I N 2.967 123.176 120.570 -0.602 0.000 2.336 197 I HA 0.471 4.642 4.170 0.000 0.000 0.292 197 I C -0.344 175.463 176.117 -0.517 0.000 0.991 197 I CA -1.026 59.902 61.300 -0.621 0.000 1.227 197 I CB 1.545 39.219 38.000 -0.543 0.000 1.366 197 I HN 0.234 nan 8.210 nan 0.000 0.466 198 V N 7.470 127.078 119.914 -0.510 0.000 2.398 198 V HA 0.458 4.578 4.120 0.000 0.000 0.286 198 V C 0.021 175.745 176.094 -0.618 0.000 1.026 198 V CA -0.481 61.426 62.300 -0.656 0.000 0.868 198 V CB 1.783 32.972 31.823 -1.057 0.000 0.982 198 V HN 0.478 nan 8.190 nan 0.000 0.443 199 I N 4.241 124.546 120.570 -0.442 0.000 2.378 199 I HA 0.488 4.658 4.170 0.000 0.000 0.291 199 I C -0.071 175.987 176.117 -0.097 0.000 0.992 199 I CA -0.163 61.007 61.300 -0.217 0.000 1.154 199 I CB 2.098 40.015 38.000 -0.138 0.000 1.315 199 I HN 0.692 nan 8.210 nan 0.000 0.448 200 S N 3.955 119.725 115.700 0.117 0.000 2.539 200 S HA 0.347 4.817 4.470 0.000 0.000 0.235 200 S C -0.649 174.123 174.600 0.287 0.000 1.326 200 S CA -0.797 57.559 58.200 0.259 0.000 1.183 200 S CB 0.906 64.408 63.200 0.504 0.000 1.073 200 S HN 0.685 nan 8.310 nan 0.000 0.480 201 E N 1.982 122.312 120.200 0.216 0.000 2.055 201 E HA 0.363 4.714 4.350 0.000 0.000 0.274 201 E C -0.454 176.310 176.600 0.273 0.000 0.949 201 E CA -0.602 55.941 56.400 0.239 0.000 0.775 201 E CB 0.232 29.995 29.700 0.105 0.000 1.097 201 E HN 0.869 nan 8.360 nan 0.000 0.404 202 C N 3.954 123.468 119.300 0.356 0.000 4.350 202 C HA -0.185 4.275 4.460 0.000 0.000 0.302 202 C C 1.020 176.198 174.990 0.313 0.000 1.390 202 C CA 0.565 59.770 59.018 0.310 0.000 2.016 202 C CB -2.763 25.188 27.740 0.351 0.000 1.271 202 C HN 0.859 nan 8.230 nan 0.000 0.760 203 L N -0.410 120.981 121.223 0.281 0.000 2.453 203 L HA 0.340 4.681 4.340 0.000 0.000 0.190 203 L C 2.072 179.089 176.870 0.246 0.000 1.093 203 L CA 1.037 56.054 54.840 0.295 0.000 0.834 203 L CB -0.422 41.780 42.059 0.239 0.000 1.090 203 L HN 0.364 nan 8.230 nan 0.000 0.489 204 L N 0.545 121.901 121.223 0.222 0.000 2.201 204 L HA -0.189 4.152 4.340 0.000 0.000 0.212 204 L C 2.783 179.704 176.870 0.084 0.000 1.105 204 L CA 1.102 56.043 54.840 0.169 0.000 0.775 204 L CB -0.997 41.180 42.059 0.197 0.000 0.913 204 L HN 0.635 nan 8.230 nan 0.000 0.440 205 C N -2.001 117.296 119.300 -0.006 0.000 2.422 205 C HA -0.164 4.296 4.460 0.000 0.000 0.286 205 C C 2.172 177.007 174.990 -0.258 0.000 1.412 205 C CA -0.029 58.894 59.018 -0.158 0.000 1.786 205 C CB -1.770 25.792 27.740 -0.297 0.000 1.835 205 C HN 0.480 nan 8.230 nan 0.000 0.533 206 Y N 0.178 120.527 120.300 0.082 0.000 2.457 206 Y HA 0.427 4.977 4.550 0.000 0.000 0.263 206 Y C 1.442 177.331 175.900 -0.018 0.000 1.164 206 Y CA -0.379 57.744 58.100 0.037 0.000 1.274 206 Y CB -0.223 38.280 38.460 0.072 0.000 1.097 206 Y HN 0.269 nan 8.280 nan 0.000 0.523 207 M N -0.686 118.966 119.600 0.087 0.000 2.423 207 M HA 0.277 4.757 4.480 0.000 0.000 0.335 207 M C -0.569 175.693 176.300 -0.063 0.000 1.177 207 M CA -0.694 54.625 55.300 0.031 0.000 1.038 207 M CB 1.085 33.735 32.600 0.084 0.000 1.641 207 M HN 0.125 nan 8.290 nan 0.000 0.455 208 H N 0.854 119.972 119.070 0.080 0.000 2.852 208 H HA -0.002 4.554 4.556 0.000 0.000 0.362 208 H C 1.006 176.357 175.328 0.039 0.000 1.122 208 H CA 0.533 56.613 56.048 0.054 0.000 1.419 208 H CB 0.492 30.278 29.762 0.041 0.000 1.401 208 H HN 0.674 nan 8.280 nan 0.000 0.609 209 N N 2.286 121.080 118.700 0.156 0.000 2.094 209 N HA -0.274 4.466 4.740 0.000 0.000 0.191 209 N C 1.223 176.758 175.510 0.040 0.000 1.023 209 N CA 1.240 54.347 53.050 0.095 0.000 0.857 209 N CB 0.034 38.575 38.487 0.089 0.000 1.013 209 N HN 0.619 nan 8.380 nan 0.000 0.426 210 N N 0.169 118.899 118.700 0.051 0.000 2.120 210 N HA -0.150 4.590 4.740 0.000 0.000 0.188 210 N C 1.158 176.671 175.510 0.006 0.000 1.024 210 N CA 1.117 54.174 53.050 0.011 0.000 0.852 210 N CB 0.032 38.525 38.487 0.009 0.000 1.003 210 N HN 0.283 nan 8.380 nan 0.000 0.424 211 E N 0.339 120.566 120.200 0.045 0.000 2.072 211 E HA -0.090 4.260 4.350 0.000 0.000 0.190 211 E C 2.197 178.803 176.600 0.010 0.000 0.982 211 E CA 1.039 57.464 56.400 0.040 0.000 0.803 211 E CB -0.255 29.497 29.700 0.086 0.000 0.755 211 E HN 0.364 nan 8.360 nan 0.000 0.453 212 S N 0.144 115.841 115.700 -0.005 0.000 2.368 212 S HA -0.194 4.277 4.470 0.000 0.000 0.224 212 S C 2.085 176.580 174.600 -0.174 0.000 1.029 212 S CA 1.102 59.265 58.200 -0.062 0.000 0.988 212 S CB -0.276 62.875 63.200 -0.082 0.000 0.838 212 S HN 0.070 nan 8.310 nan 0.000 0.462 213 Q N 0.893 120.583 119.800 -0.183 0.000 2.119 213 Q HA 0.092 4.432 4.340 0.000 0.000 0.201 213 Q C 2.014 177.892 176.000 -0.204 0.000 0.972 213 Q CA 1.136 56.782 55.803 -0.263 0.000 0.847 213 Q CB -0.661 27.956 28.738 -0.202 0.000 0.903 213 Q HN 0.523 nan 8.270 nan 0.000 0.433 214 L N -0.370 120.784 121.223 -0.115 0.000 2.093 214 L HA -0.054 4.286 4.340 0.000 0.000 0.208 214 L C 1.947 178.785 176.870 -0.054 0.000 1.085 214 L CA 1.361 56.154 54.840 -0.080 0.000 0.755 214 L CB -0.759 41.273 42.059 -0.045 0.000 0.904 214 L HN 0.404 nan 8.230 nan 0.000 0.435 215 L N -0.631 120.577 121.223 -0.024 0.000 2.017 215 L HA -0.182 4.158 4.340 0.000 0.000 0.208 215 L C 2.340 179.282 176.870 0.120 0.000 1.073 215 L CA 1.826 56.707 54.840 0.067 0.000 0.745 215 L CB -0.457 41.671 42.059 0.114 0.000 0.894 215 L HN 0.266 nan 8.230 nan 0.000 0.432 216 I N -0.183 120.333 120.570 -0.090 0.000 2.127 216 I HA -0.341 3.830 4.170 0.000 0.000 0.241 216 I C 2.139 178.120 176.117 -0.226 0.000 1.075 216 I CA 1.494 62.570 61.300 -0.374 0.000 1.334 216 I CB -0.591 36.805 38.000 -1.005 0.000 1.040 216 I HN 0.364 nan 8.210 nan 0.000 0.405 217 N N 0.287 118.842 118.700 -0.241 0.000 2.104 217 N HA -0.148 4.592 4.740 0.000 0.000 0.190 217 N C 1.857 177.309 175.510 -0.098 0.000 1.024 217 N CA 1.892 54.831 53.050 -0.184 0.000 0.853 217 N CB -0.800 37.586 38.487 -0.168 0.000 1.008 217 N HN 0.323 nan 8.380 nan 0.000 0.424 218 T N 1.573 116.098 114.554 -0.048 0.000 2.737 218 T HA 0.066 4.416 4.350 0.000 0.000 0.265 218 T C 2.082 176.784 174.700 0.003 0.000 1.038 218 T CA 0.621 62.704 62.100 -0.028 0.000 1.144 218 T CB -0.159 68.701 68.868 -0.013 0.000 0.866 218 T HN 0.155 nan 8.240 nan 0.000 0.434 219 I N 0.746 121.385 120.570 0.115 0.000 2.315 219 I HA -0.140 4.030 4.170 0.000 0.000 0.248 219 I C 2.534 178.809 176.117 0.263 0.000 1.117 219 I CA 1.164 62.600 61.300 0.227 0.000 1.404 219 I CB -0.331 37.908 38.000 0.398 0.000 1.071 219 I HN 0.267 nan 8.210 nan 0.000 0.419 220 M N -0.248 119.414 119.600 0.104 0.000 2.159 220 M HA -0.184 4.296 4.480 0.000 0.000 0.263 220 M C 2.422 178.695 176.300 -0.044 0.000 1.063 220 M CA 1.544 56.650 55.300 -0.322 0.000 1.110 220 M CB -0.421 31.772 32.600 -0.678 0.000 1.374 220 M HN 0.138 nan 8.290 nan 0.000 0.411 221 S N 0.147 115.839 115.700 -0.014 0.000 2.423 221 S HA -0.059 4.411 4.470 0.000 0.000 0.231 221 S C 1.754 176.355 174.600 0.001 0.000 1.014 221 S CA 0.967 59.159 58.200 -0.014 0.000 0.965 221 S CB -0.061 63.083 63.200 -0.093 0.000 0.785 221 S HN 0.410 nan 8.310 nan 0.000 0.495 222 K N -0.305 120.038 120.400 -0.095 0.000 2.296 222 K HA 0.089 4.409 4.320 0.000 0.000 0.200 222 K C -0.601 175.733 176.600 -0.444 0.000 1.048 222 K CA 0.617 56.682 56.287 -0.371 0.000 0.966 222 K CB 0.138 32.209 32.500 -0.715 0.000 0.754 222 K HN 0.243 nan 8.250 nan 0.000 0.466 223 F N -0.516 119.670 119.950 0.393 0.000 2.495 223 F HA 0.209 4.736 4.527 0.000 0.000 0.327 223 F C 1.228 177.379 175.800 0.584 0.000 1.103 223 F CA -0.817 57.429 58.000 0.410 0.000 0.949 223 F CB 1.978 41.199 39.000 0.368 0.000 1.142 223 F HN -0.251 nan 8.300 nan 0.000 0.457 224 S N -0.006 116.055 115.700 0.601 0.000 2.382 224 S HA -0.174 4.296 4.470 0.000 0.000 0.228 224 S C 0.276 175.088 174.600 0.353 0.000 1.027 224 S CA 1.133 59.660 58.200 0.545 0.000 0.991 224 S CB -0.384 63.065 63.200 0.415 0.000 0.823 224 S HN 0.674 nan 8.310 nan 0.000 0.469 225 H N -0.684 118.364 119.070 -0.038 0.000 3.013 225 H HA 0.532 5.088 4.556 0.000 0.000 0.326 225 H C -0.499 174.439 175.328 -0.650 0.000 0.973 225 H CA -0.600 55.154 56.048 -0.489 0.000 1.369 225 H CB 0.622 29.999 29.762 -0.642 0.000 1.598 225 H HN 0.295 nan 8.280 nan 0.000 0.518 226 G N 3.373 111.496 108.800 -1.129 0.000 2.660 226 G HA2 0.470 4.430 3.960 0.000 0.000 0.294 226 G HA3 0.470 4.430 3.960 0.000 0.000 0.294 226 G C -2.168 171.891 174.900 -1.402 0.000 1.369 226 G CA -0.787 43.339 45.100 -1.622 0.000 0.912 226 G HN 0.484 nan 8.290 nan 0.000 0.479 227 L N 0.643 121.246 121.223 -1.033 0.000 2.409 227 L HA 0.768 5.108 4.340 0.000 0.000 0.272 227 L C -1.739 175.003 176.870 -0.214 0.000 0.980 227 L CA -1.068 53.412 54.840 -0.599 0.000 0.826 227 L CB 1.763 43.277 42.059 -0.908 0.000 1.268 227 L HN 0.613 nan 8.230 nan 0.000 0.407 228 W N 7.790 129.071 121.300 -0.031 0.000 2.417 228 W HA 0.551 5.211 4.660 0.000 0.000 0.315 228 W C -1.435 174.990 176.519 -0.158 0.000 1.045 228 W CA -1.176 56.178 57.345 0.016 0.000 1.221 228 W CB 1.508 31.087 29.460 0.198 0.000 1.309 228 W HN 0.436 nan 8.180 nan 0.000 0.453 229 I N 5.357 126.021 120.570 0.157 0.000 2.328 229 I HA 0.133 4.304 4.170 0.000 0.000 0.287 229 I C 0.261 176.520 176.117 0.238 0.000 1.012 229 I CA -0.264 61.098 61.300 0.102 0.000 1.195 229 I CB 1.505 39.501 38.000 -0.007 0.000 1.350 229 I HN 0.150 nan 8.210 nan 0.000 0.464 230 S N 6.056 121.869 115.700 0.189 0.000 2.500 230 S HA 0.575 5.045 4.470 0.000 0.000 0.301 230 S C -1.357 173.370 174.600 0.212 0.000 1.092 230 S CA -0.410 57.955 58.200 0.275 0.000 1.030 230 S CB 0.982 64.332 63.200 0.251 0.000 1.031 230 S HN 0.441 nan 8.310 nan 0.000 0.483 231 Y N 3.333 123.708 120.300 0.124 0.000 2.425 231 Y HA 0.690 5.241 4.550 0.000 0.000 0.344 231 Y C -0.806 175.152 175.900 0.096 0.000 0.969 231 Y CA -0.419 57.718 58.100 0.062 0.000 1.052 231 Y CB 1.479 39.983 38.460 0.073 0.000 1.215 231 Y HN 0.648 nan 8.280 nan 0.000 0.451 232 D N 5.106 125.245 120.400 -0.436 0.000 2.742 232 D HA 0.239 4.880 4.640 0.000 0.000 0.262 232 D C -3.048 173.015 176.300 -0.395 0.000 1.240 232 D CA -0.968 52.902 54.000 -0.216 0.000 0.752 232 D CB 2.572 43.342 40.800 -0.051 0.000 1.290 232 D HN 0.201 nan 8.370 nan 0.000 0.420 233 P HA 0.507 nan 4.420 nan 0.000 0.278 233 P C -0.594 176.529 177.300 -0.295 0.000 1.258 233 P CA -0.489 62.288 63.100 -0.539 0.000 0.811 233 P CB 0.899 32.374 31.700 -0.376 0.000 1.063 234 I N -3.829 116.577 120.570 -0.273 0.000 2.828 234 I HA 0.651 4.822 4.170 0.000 0.000 0.302 234 I C 1.099 177.251 176.117 0.059 0.000 1.101 234 I CA -1.008 60.246 61.300 -0.077 0.000 1.031 234 I CB 1.914 39.844 38.000 -0.117 0.000 1.231 234 I HN 0.341 nan 8.210 nan 0.000 0.427 235 G N 2.691 111.570 108.800 0.131 0.000 2.448 235 G HA2 0.400 4.360 3.960 0.000 0.000 0.218 235 G HA3 0.400 4.360 3.960 0.000 0.000 0.218 235 G C 0.803 175.877 174.900 0.289 0.000 1.135 235 G CA 0.423 45.661 45.100 0.230 0.000 0.784 235 G HN 1.593 nan 8.290 nan 0.000 0.543 236 G N -1.130 107.757 108.800 0.145 0.000 2.911 236 G HA2 0.194 4.155 3.960 0.000 0.000 0.686 236 G HA3 0.194 4.155 3.960 0.000 0.000 0.686 236 G C 0.553 175.482 174.900 0.048 0.000 1.136 236 G CA 0.383 45.526 45.100 0.070 0.000 0.764 236 G HN 1.097 nan 8.290 nan 0.000 0.626 237 S N 0.387 116.084 115.700 -0.005 0.000 2.545 237 S HA 0.208 4.678 4.470 0.000 0.000 0.232 237 S C 0.860 175.465 174.600 0.009 0.000 1.070 237 S CA 0.486 58.689 58.200 0.005 0.000 0.923 237 S CB 0.091 63.287 63.200 -0.006 0.000 0.806 237 S HN 0.860 nan 8.310 nan 0.000 0.506 238 Q N 3.396 123.195 119.800 -0.002 0.000 2.326 238 Q HA 0.213 4.553 4.340 0.000 0.000 0.314 238 Q C -2.310 173.703 176.000 0.022 0.000 1.091 238 Q CA -0.584 55.222 55.803 0.004 0.000 0.974 238 Q CB -0.203 28.532 28.738 -0.003 0.000 1.220 238 Q HN 0.368 nan 8.270 nan 0.000 0.398 239 P HA 0.053 nan 4.420 nan 0.000 0.276 239 P C -0.060 177.254 177.300 0.024 0.000 1.244 239 P CA -0.303 62.809 63.100 0.020 0.000 0.801 239 P CB 0.481 32.189 31.700 0.012 0.000 1.006 240 N N -0.956 117.759 118.700 0.024 0.000 2.714 240 N HA -0.213 4.527 4.740 0.000 0.000 0.250 240 N C -0.801 174.733 175.510 0.039 0.000 1.117 240 N CA 0.910 53.975 53.050 0.025 0.000 0.719 240 N CB -1.626 36.871 38.487 0.018 0.000 1.081 240 N HN 0.437 nan 8.380 nan 0.000 0.557 241 D N -0.102 120.333 120.400 0.057 0.000 2.412 241 D HA 0.314 4.955 4.640 0.000 0.000 0.224 241 D C 0.545 176.902 176.300 0.096 0.000 1.093 241 D CA -0.372 53.685 54.000 0.096 0.000 0.850 241 D CB 0.502 41.385 40.800 0.139 0.000 1.046 241 D HN 0.343 nan 8.370 nan 0.000 0.507 242 R N 3.075 123.620 120.500 0.075 0.000 2.426 242 R HA 0.121 4.461 4.340 0.000 0.000 0.263 242 R C 1.257 177.576 176.300 0.032 0.000 0.961 242 R CA -0.331 55.794 56.100 0.042 0.000 1.086 242 R CB 0.031 30.337 30.300 0.010 0.000 1.186 242 R HN 0.385 nan 8.270 nan 0.000 0.537 243 F N 1.206 121.096 119.950 -0.099 0.000 2.102 243 F HA -0.084 4.444 4.527 0.000 0.000 0.298 243 F C 2.227 177.952 175.800 -0.125 0.000 1.105 243 F CA 1.992 59.865 58.000 -0.212 0.000 1.239 243 F CB -0.341 38.317 39.000 -0.571 0.000 0.991 243 F HN 0.075 nan 8.300 nan 0.000 0.474 244 G N -0.570 108.314 108.800 0.140 0.000 2.402 244 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 244 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 244 G C 1.763 176.640 174.900 -0.039 0.000 1.162 244 G CA 0.697 45.838 45.100 0.068 0.000 0.777 244 G HN 0.601 nan 8.290 nan 0.000 0.539 245 A N 0.605 123.409 122.820 -0.027 0.000 1.930 245 A HA 0.135 4.456 4.320 0.000 0.000 0.217 245 A C 2.378 179.919 177.584 -0.072 0.000 1.175 245 A CA 1.049 53.065 52.037 -0.035 0.000 0.627 245 A CB -0.307 18.684 19.000 -0.015 0.000 0.815 245 A HN 0.356 nan 8.150 nan 0.000 0.443 246 I N -0.917 119.583 120.570 -0.116 0.000 2.179 246 I HA -0.295 3.875 4.170 0.000 0.000 0.242 246 I C 2.711 178.721 176.117 -0.178 0.000 1.088 246 I CA 1.979 63.192 61.300 -0.145 0.000 1.357 246 I CB -0.208 37.683 38.000 -0.182 0.000 1.051 246 I HN 0.508 nan 8.210 nan 0.000 0.409 247 M N 0.214 119.648 119.600 -0.277 0.000 2.132 247 M HA -0.263 4.217 4.480 0.000 0.000 0.263 247 M C 2.326 178.563 176.300 -0.105 0.000 1.065 247 M CA 1.868 57.019 55.300 -0.247 0.000 1.122 247 M CB -0.117 32.264 32.600 -0.364 0.000 1.365 247 M HN 0.153 nan 8.290 nan 0.000 0.411 248 Q N -0.900 118.855 119.800 -0.076 0.000 2.079 248 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 248 Q C 2.256 178.245 176.000 -0.018 0.000 0.974 248 Q CA 1.852 57.639 55.803 -0.026 0.000 0.840 248 Q CB -0.232 28.498 28.738 -0.013 0.000 0.898 248 Q HN 0.633 nan 8.270 nan 0.000 0.430 249 S N 0.796 116.477 115.700 -0.031 0.000 2.383 249 S HA -0.191 4.279 4.470 0.000 0.000 0.227 249 S C 1.654 176.243 174.600 -0.019 0.000 1.026 249 S CA 1.630 59.817 58.200 -0.021 0.000 0.981 249 S CB -0.185 62.999 63.200 -0.027 0.000 0.818 249 S HN 0.401 nan 8.310 nan 0.000 0.472 250 N N 0.681 119.361 118.700 -0.033 0.000 2.106 250 N HA 0.052 4.792 4.740 0.000 0.000 0.188 250 N C 1.756 177.267 175.510 0.000 0.000 1.029 250 N CA 1.538 54.575 53.050 -0.022 0.000 0.848 250 N CB -0.413 38.049 38.487 -0.041 0.000 1.007 250 N HN 0.426 nan 8.380 nan 0.000 0.423 251 L N -0.310 120.917 121.223 0.007 0.000 2.083 251 L HA -0.106 4.234 4.340 0.000 0.000 0.209 251 L C 2.381 179.271 176.870 0.033 0.000 1.083 251 L CA 0.984 55.845 54.840 0.035 0.000 0.752 251 L CB -0.393 41.702 42.059 0.061 0.000 0.899 251 L HN 0.211 nan 8.230 nan 0.000 0.433 252 K N 0.425 120.840 120.400 0.024 0.000 2.025 252 K HA -0.139 4.181 4.320 0.000 0.000 0.207 252 K C 2.021 178.632 176.600 0.019 0.000 1.049 252 K CA 1.370 57.671 56.287 0.024 0.000 0.933 252 K CB -0.002 32.510 32.500 0.019 0.000 0.714 252 K HN 0.186 nan 8.250 nan 0.000 0.438 253 E N -0.469 119.738 120.200 0.013 0.000 2.112 253 E HA -0.091 4.259 4.350 0.000 0.000 0.190 253 E C 1.851 178.459 176.600 0.014 0.000 0.979 253 E CA 1.370 57.776 56.400 0.011 0.000 0.814 253 E CB 0.129 29.832 29.700 0.006 0.000 0.762 253 E HN 0.458 nan 8.360 nan 0.000 0.460 254 S N 0.393 116.103 115.700 0.017 0.000 2.439 254 S HA 0.015 4.486 4.470 0.000 0.000 0.224 254 S C 1.706 176.321 174.600 0.025 0.000 1.029 254 S CA 0.091 58.304 58.200 0.021 0.000 0.946 254 S CB 0.177 63.391 63.200 0.023 0.000 0.797 254 S HN 0.144 nan 8.310 nan 0.000 0.504 255 R N 0.648 121.164 120.500 0.026 0.000 2.541 255 R HA 0.358 4.698 4.340 0.000 0.000 0.332 255 R C 0.044 176.356 176.300 0.020 0.000 0.951 255 R CA 0.341 56.456 56.100 0.025 0.000 1.136 255 R CB -1.128 29.190 30.300 0.030 0.000 1.449 255 R HN 0.505 nan 8.270 nan 0.000 0.531 256 N N 0.728 119.442 118.700 0.023 0.000 2.758 256 N HA -0.190 4.550 4.740 0.000 0.000 0.248 256 N C -1.253 174.274 175.510 0.028 0.000 1.076 256 N CA 0.180 53.244 53.050 0.023 0.000 0.696 256 N CB -0.415 38.082 38.487 0.017 0.000 0.979 256 N HN 0.197 nan 8.380 nan 0.000 0.550 257 L N 0.825 122.072 121.223 0.040 0.000 2.362 257 L HA 0.591 4.931 4.340 0.000 0.000 0.271 257 L C -0.628 176.293 176.870 0.086 0.000 1.002 257 L CA -0.388 54.487 54.840 0.059 0.000 0.818 257 L CB 1.877 43.973 42.059 0.062 0.000 1.298 257 L HN 0.065 nan 8.230 nan 0.000 0.420 258 E N 4.403 124.670 120.200 0.112 0.000 2.222 258 E HA 0.467 4.817 4.350 0.000 0.000 0.267 258 E C -1.277 175.402 176.600 0.131 0.000 0.884 258 E CA -0.601 55.855 56.400 0.093 0.000 0.764 258 E CB 2.115 31.848 29.700 0.055 0.000 1.169 258 E HN 0.616 nan 8.360 nan 0.000 0.413 259 M N 4.240 123.882 119.600 0.070 0.000 2.158 259 M HA 0.231 4.712 4.480 0.000 0.000 0.326 259 M C -2.103 174.194 176.300 -0.005 0.000 1.014 259 M CA -1.836 53.473 55.300 0.014 0.000 0.961 259 M CB 1.170 33.762 32.600 -0.014 0.000 1.327 259 M HN 0.144 nan 8.290 nan 0.000 0.393 260 P HA -0.112 nan 4.420 nan 0.000 0.218 260 P C 1.113 178.416 177.300 0.005 0.000 1.148 260 P CA 1.374 64.452 63.100 -0.037 0.000 0.822 260 P CB 0.048 31.643 31.700 -0.175 0.000 0.784 261 T N -4.928 109.642 114.554 0.026 0.000 3.129 261 T HA 0.177 4.528 4.350 0.000 0.000 0.267 261 T C 1.336 176.080 174.700 0.074 0.000 1.018 261 T CA -0.285 61.841 62.100 0.043 0.000 0.903 261 T CB -0.752 68.231 68.868 0.192 0.000 1.067 261 T HN -0.153 nan 8.240 nan 0.000 0.549 262 L N 0.954 122.215 121.223 0.063 0.000 2.079 262 L HA 0.105 4.445 4.340 0.000 0.000 0.210 262 L C 2.043 178.953 176.870 0.066 0.000 1.081 262 L CA 1.812 56.700 54.840 0.081 0.000 0.752 262 L CB -0.530 41.560 42.059 0.051 0.000 0.896 262 L HN 0.234 nan 8.230 nan 0.000 0.433 263 M N -1.940 117.671 119.600 0.019 0.000 2.388 263 M HA 0.001 4.481 4.480 0.000 0.000 0.265 263 M C 2.116 178.381 176.300 -0.059 0.000 1.088 263 M CA 1.120 56.420 55.300 0.001 0.000 1.134 263 M CB -1.531 31.067 32.600 -0.004 0.000 1.384 263 M HN 0.181 nan 8.290 nan 0.000 0.447 264 T N -0.089 114.374 114.554 -0.152 0.000 2.708 264 T HA -0.141 4.209 4.350 0.000 0.000 0.266 264 T C 0.422 174.864 174.700 -0.431 0.000 1.037 264 T CA 1.291 63.170 62.100 -0.368 0.000 1.146 264 T CB -0.367 68.138 68.868 -0.606 0.000 0.865 264 T HN 0.334 nan 8.240 nan 0.000 0.435 265 Y N 2.958 123.285 120.300 0.045 0.000 2.888 265 Y HA 0.291 4.841 4.550 0.000 0.000 0.341 265 Y C 1.196 177.153 175.900 0.096 0.000 1.241 265 Y CA -1.158 56.995 58.100 0.089 0.000 1.440 265 Y CB -0.163 38.381 38.460 0.140 0.000 1.517 265 Y HN 0.229 nan 8.280 nan 0.000 0.518 266 N N -0.384 118.398 118.700 0.137 0.000 2.280 266 N HA -0.007 4.733 4.740 0.000 0.000 0.192 266 N C -0.035 175.505 175.510 0.049 0.000 1.109 266 N CA 0.150 53.250 53.050 0.083 0.000 0.855 266 N CB 0.343 38.860 38.487 0.050 0.000 0.974 266 N HN 0.359 nan 8.380 nan 0.000 0.482 267 S N -0.605 115.141 115.700 0.077 0.000 2.632 267 S HA 0.365 4.835 4.470 0.000 0.000 0.289 267 S C 0.821 175.463 174.600 0.070 0.000 1.115 267 S CA -0.826 57.393 58.200 0.031 0.000 0.889 267 S CB 2.357 65.576 63.200 0.032 0.000 1.116 267 S HN 0.194 nan 8.310 nan 0.000 0.486 268 K N 0.525 120.934 120.400 0.014 0.000 2.147 268 K HA -0.086 4.235 4.320 0.000 0.000 0.205 268 K C 1.047 177.710 176.600 0.106 0.000 1.049 268 K CA 1.667 57.972 56.287 0.029 0.000 0.936 268 K CB -0.366 32.117 32.500 -0.028 0.000 0.722 268 K HN 0.582 nan 8.250 nan 0.000 0.446 269 E N 1.461 121.713 120.200 0.086 0.000 2.072 269 E HA -0.073 4.277 4.350 0.000 0.000 0.191 269 E C 1.868 178.544 176.600 0.127 0.000 0.985 269 E CA 1.373 57.828 56.400 0.092 0.000 0.801 269 E CB 0.049 29.785 29.700 0.061 0.000 0.750 269 E HN 0.333 nan 8.360 nan 0.000 0.452 270 K N -0.311 120.184 120.400 0.157 0.000 2.026 270 K HA -0.177 4.143 4.320 0.000 0.000 0.208 270 K C 2.134 178.888 176.600 0.256 0.000 1.048 270 K CA 1.316 57.736 56.287 0.221 0.000 0.929 270 K CB -0.335 32.318 32.500 0.255 0.000 0.713 270 K HN 0.131 nan 8.250 nan 0.000 0.439 271 Y N 1.457 121.835 120.300 0.130 0.000 2.114 271 Y HA -0.337 4.213 4.550 0.000 0.000 0.282 271 Y C 2.252 178.174 175.900 0.038 0.000 1.165 271 Y CA 1.824 59.914 58.100 -0.015 0.000 1.148 271 Y CB -0.311 38.164 38.460 0.024 0.000 0.972 271 Y HN 0.084 nan 8.280 nan 0.000 0.504 272 A N -0.576 122.407 122.820 0.272 0.000 2.019 272 A HA -0.195 4.126 4.320 0.000 0.000 0.219 272 A C 2.382 180.073 177.584 0.177 0.000 1.164 272 A CA 1.820 54.001 52.037 0.240 0.000 0.644 272 A CB -1.312 17.779 19.000 0.152 0.000 0.805 272 A HN 0.620 nan 8.150 nan 0.000 0.449 273 S N 0.247 115.991 115.700 0.072 0.000 2.440 273 S HA -0.225 4.245 4.470 0.000 0.000 0.238 273 S C 1.822 176.362 174.600 -0.099 0.000 1.010 273 S CA 1.259 59.469 58.200 0.017 0.000 0.972 273 S CB -0.534 62.688 63.200 0.037 0.000 0.774 273 S HN 0.646 nan 8.310 nan 0.000 0.501 274 R N -0.196 120.137 120.500 -0.279 0.000 2.200 274 R HA 0.030 4.370 4.340 0.000 0.000 0.234 274 R C 1.093 176.956 176.300 -0.727 0.000 1.127 274 R CA 1.342 57.054 56.100 -0.646 0.000 0.989 274 R CB -0.218 29.352 30.300 -1.217 0.000 0.869 274 R HN 0.588 nan 8.270 nan 0.000 0.459 275 W N 0.841 121.949 121.300 -0.320 0.000 3.067 275 W HA 0.160 4.821 4.660 0.000 0.000 0.417 275 W C 1.027 177.453 176.519 -0.155 0.000 1.029 275 W CA -0.106 57.075 57.345 -0.274 0.000 1.992 275 W CB 0.205 29.507 29.460 -0.264 0.000 1.122 275 W HN 0.176 nan 8.180 nan 0.000 0.681 276 S N -0.022 115.683 115.700 0.007 0.000 2.500 276 S HA -0.118 4.352 4.470 0.000 0.000 0.239 276 S C 1.934 176.542 174.600 0.014 0.000 0.989 276 S CA 1.099 59.312 58.200 0.022 0.000 0.951 276 S CB -0.145 63.052 63.200 -0.004 0.000 0.759 276 S HN 0.133 nan 8.310 nan 0.000 0.523 277 A N 1.469 124.274 122.820 -0.024 0.000 2.066 277 A HA 0.555 4.875 4.320 0.000 0.000 0.218 277 A C 1.348 178.957 177.584 0.041 0.000 1.157 277 A CA 0.710 52.737 52.037 -0.015 0.000 0.670 277 A CB -0.923 18.033 19.000 -0.073 0.000 0.804 277 A HN 0.837 nan 8.150 nan 0.000 0.453 278 A N 0.487 123.355 122.820 0.079 0.000 2.401 278 A HA 0.512 4.832 4.320 0.000 0.000 0.259 278 A C -0.846 176.833 177.584 0.158 0.000 1.103 278 A CA -1.042 51.100 52.037 0.175 0.000 0.789 278 A CB 0.289 19.458 19.000 0.281 0.000 1.035 278 A HN 0.242 nan 8.150 nan 0.000 0.491 279 P HA -0.048 nan 4.420 nan 0.000 0.229 279 P C -0.054 177.313 177.300 0.112 0.000 1.160 279 P CA 0.845 64.019 63.100 0.123 0.000 0.777 279 P CB 0.132 31.904 31.700 0.120 0.000 0.814 280 N N 0.403 119.184 118.700 0.136 0.000 2.623 280 N HA 0.242 4.982 4.740 0.000 0.000 0.256 280 N C -1.783 173.789 175.510 0.104 0.000 1.045 280 N CA -0.618 52.496 53.050 0.106 0.000 0.863 280 N CB 0.861 39.410 38.487 0.103 0.000 1.182 280 N HN -0.333 nan 8.380 nan 0.000 0.523 281 V N 4.672 124.632 119.914 0.078 0.000 2.444 281 V HA 0.557 4.678 4.120 0.000 0.000 0.294 281 V C 0.096 176.208 176.094 0.031 0.000 1.022 281 V CA -0.636 61.696 62.300 0.054 0.000 0.850 281 V CB 1.360 33.226 31.823 0.073 0.000 0.992 281 V HN 0.473 nan 8.190 nan 0.000 0.426 282 I N 4.697 125.271 120.570 0.007 0.000 2.474 282 I HA 0.690 4.860 4.170 0.000 0.000 0.294 282 I C -0.758 175.351 176.117 -0.014 0.000 1.005 282 I CA -0.892 60.410 61.300 0.003 0.000 1.113 282 I CB 2.226 40.228 38.000 0.004 0.000 1.289 282 I HN 0.393 nan 8.210 nan 0.000 0.436 283 V N 6.893 126.805 119.914 -0.002 0.000 2.808 283 V HA 0.576 4.696 4.120 0.000 0.000 0.308 283 V C -1.338 174.751 176.094 -0.008 0.000 1.099 283 V CA -0.308 61.986 62.300 -0.011 0.000 0.920 283 V CB 2.270 34.102 31.823 0.015 0.000 1.014 283 V HN 0.801 nan 8.190 nan 0.000 0.425 284 N N 3.080 121.768 118.700 -0.019 0.000 2.242 284 N HA 0.401 5.141 4.740 0.000 0.000 0.292 284 N C -1.734 173.767 175.510 -0.016 0.000 1.125 284 N CA -0.507 52.540 53.050 -0.005 0.000 0.783 284 N CB 2.478 40.971 38.487 0.010 0.000 1.558 284 N HN 0.926 nan 8.380 nan 0.000 0.472 285 D N -0.108 120.292 120.400 0.001 0.000 2.377 285 D HA 0.127 4.767 4.640 0.000 0.000 0.245 285 D C 1.155 177.510 176.300 0.092 0.000 1.196 285 D CA -0.293 53.713 54.000 0.010 0.000 0.962 285 D CB 0.794 41.587 40.800 -0.011 0.000 1.127 285 D HN 0.202 nan 8.370 nan 0.000 0.471 286 M N -0.335 119.350 119.600 0.141 0.000 2.492 286 M HA 0.013 4.493 4.480 0.000 0.000 0.262 286 M C 1.599 178.068 176.300 0.280 0.000 1.090 286 M CA 0.554 55.977 55.300 0.205 0.000 1.110 286 M CB -1.090 31.659 32.600 0.249 0.000 1.407 286 M HN 0.656 nan 8.290 nan 0.000 0.470 287 W N 1.932 123.286 121.300 0.091 0.000 2.381 287 W HA -0.176 4.484 4.660 0.000 0.000 0.301 287 W C 1.488 178.106 176.519 0.166 0.000 1.205 287 W CA 1.312 58.734 57.345 0.128 0.000 1.285 287 W CB -0.002 29.494 29.460 0.060 0.000 1.133 287 W HN 0.319 nan 8.180 nan 0.000 0.521 288 E N 0.536 120.824 120.200 0.147 0.000 2.085 288 E HA -0.254 4.096 4.350 0.000 0.000 0.194 288 E C 1.998 178.586 176.600 -0.021 0.000 0.994 288 E CA 1.887 58.299 56.400 0.021 0.000 0.801 288 E CB -0.461 29.270 29.700 0.053 0.000 0.743 288 E HN 0.305 nan 8.360 nan 0.000 0.453 289 I N 0.451 121.045 120.570 0.040 0.000 2.286 289 I HA -0.245 3.925 4.170 0.000 0.000 0.248 289 I C 2.167 178.299 176.117 0.024 0.000 1.115 289 I CA 0.745 62.064 61.300 0.031 0.000 1.392 289 I CB -0.193 37.846 38.000 0.066 0.000 1.065 289 I HN 0.083 nan 8.210 nan 0.000 0.418 290 F N 2.103 121.983 119.950 -0.116 0.000 2.091 290 F HA -0.288 4.239 4.527 0.000 0.000 0.299 290 F C 2.329 177.979 175.800 -0.249 0.000 1.103 290 F CA 1.841 59.741 58.000 -0.167 0.000 1.228 290 F CB -0.517 38.317 39.000 -0.276 0.000 0.984 290 F HN 0.108 nan 8.300 nan 0.000 0.477 291 N N 0.254 118.689 118.700 -0.442 0.000 2.331 291 N HA -0.036 4.704 4.740 0.000 0.000 0.180 291 N C 1.829 177.160 175.510 -0.299 0.000 1.019 291 N CA 1.208 53.967 53.050 -0.485 0.000 0.881 291 N CB -0.380 37.861 38.487 -0.411 0.000 0.972 291 N HN 0.446 nan 8.380 nan 0.000 0.435 292 A N 0.335 123.038 122.820 -0.195 0.000 1.997 292 A HA 0.073 4.394 4.320 0.000 0.000 0.212 292 A C 1.880 179.394 177.584 -0.117 0.000 1.178 292 A CA 0.598 52.559 52.037 -0.127 0.000 0.698 292 A CB 0.146 19.099 19.000 -0.078 0.000 0.842 292 A HN 0.188 nan 8.150 nan 0.000 0.458 293 Q N -1.021 118.708 119.800 -0.119 0.000 2.316 293 Q HA 0.256 4.596 4.340 0.000 0.000 0.235 293 Q C -0.660 175.285 176.000 -0.092 0.000 0.863 293 Q CA -0.133 55.619 55.803 -0.085 0.000 0.939 293 Q CB 0.848 29.553 28.738 -0.056 0.000 1.108 293 Q HN 0.391 nan 8.270 nan 0.000 0.522 294 I N 4.162 124.646 120.570 -0.143 0.000 2.287 294 I HA 0.251 4.421 4.170 0.000 0.000 0.290 294 I C -2.116 173.899 176.117 -0.170 0.000 1.069 294 I CA -2.814 58.420 61.300 -0.109 0.000 1.237 294 I CB 0.057 38.024 38.000 -0.055 0.000 1.418 294 I HN -0.067 nan 8.210 nan 0.000 0.481 295 P HA 0.133 nan 4.420 nan 0.000 0.274 295 P C 0.678 177.924 177.300 -0.090 0.000 1.256 295 P CA -0.204 62.838 63.100 -0.097 0.000 0.795 295 P CB 1.462 33.126 31.700 -0.061 0.000 1.038 296 E N 1.044 121.196 120.200 -0.080 0.000 2.153 296 E HA -0.179 4.171 4.350 0.000 0.000 0.194 296 E C 1.840 178.419 176.600 -0.036 0.000 0.988 296 E CA 2.064 58.428 56.400 -0.060 0.000 0.811 296 E CB -0.847 28.824 29.700 -0.047 0.000 0.746 296 E HN 0.438 nan 8.360 nan 0.000 0.466 297 S N 0.074 115.754 115.700 -0.033 0.000 2.370 297 S HA -0.202 4.268 4.470 0.000 0.000 0.226 297 S C 1.849 176.434 174.600 -0.025 0.000 1.033 297 S CA 1.228 59.413 58.200 -0.024 0.000 1.011 297 S CB -0.415 62.772 63.200 -0.022 0.000 0.852 297 S HN 0.212 nan 8.310 nan 0.000 0.457 298 E N 1.573 121.758 120.200 -0.025 0.000 2.072 298 E HA -0.003 4.347 4.350 0.000 0.000 0.191 298 E C 2.404 178.965 176.600 -0.065 0.000 0.985 298 E CA 0.753 57.135 56.400 -0.031 0.000 0.801 298 E CB -0.327 29.396 29.700 0.038 0.000 0.750 298 E HN 0.612 nan 8.360 nan 0.000 0.452 299 R N 0.829 121.314 120.500 -0.025 0.000 2.091 299 R HA -0.135 4.205 4.340 0.000 0.000 0.238 299 R C 2.449 178.766 176.300 0.027 0.000 1.136 299 R CA 1.577 57.695 56.100 0.030 0.000 0.959 299 R CB -0.195 30.129 30.300 0.039 0.000 0.856 299 R HN 0.037 nan 8.270 nan 0.000 0.437 300 K N 0.876 121.281 120.400 0.009 0.000 2.025 300 K HA -0.172 4.148 4.320 0.000 0.000 0.207 300 K C 2.230 178.832 176.600 0.003 0.000 1.049 300 K CA 1.250 57.549 56.287 0.019 0.000 0.933 300 K CB -0.025 32.480 32.500 0.008 0.000 0.714 300 K HN -0.006 nan 8.250 nan 0.000 0.438 301 R N 0.638 121.119 120.500 -0.031 0.000 2.083 301 R HA -0.117 4.223 4.340 0.000 0.000 0.237 301 R C 2.286 178.541 176.300 -0.074 0.000 1.137 301 R CA 1.572 57.645 56.100 -0.045 0.000 0.951 301 R CB -0.258 30.006 30.300 -0.060 0.000 0.851 301 R HN 0.244 nan 8.270 nan 0.000 0.434 302 L N 0.234 121.340 121.223 -0.195 0.000 2.046 302 L HA -0.160 4.180 4.340 0.000 0.000 0.208 302 L C 2.658 179.505 176.870 -0.038 0.000 1.077 302 L CA 1.493 56.114 54.840 -0.366 0.000 0.747 302 L CB -0.664 40.857 42.059 -0.897 0.000 0.896 302 L HN 0.327 nan 8.230 nan 0.000 0.432 303 R N 0.096 120.640 120.500 0.075 0.000 2.127 303 R HA -0.155 4.185 4.340 0.000 0.000 0.238 303 R C 2.514 178.923 176.300 0.182 0.000 1.134 303 R CA 1.721 57.949 56.100 0.213 0.000 0.975 303 R CB -0.250 30.178 30.300 0.214 0.000 0.865 303 R HN 0.465 nan 8.270 nan 0.000 0.447 304 S N 0.059 115.821 115.700 0.103 0.000 2.453 304 S HA -0.032 4.438 4.470 0.000 0.000 0.231 304 S C 1.869 176.529 174.600 0.100 0.000 1.005 304 S CA 0.667 58.916 58.200 0.081 0.000 0.949 304 S CB -0.067 63.159 63.200 0.043 0.000 0.774 304 S HN 0.229 nan 8.310 nan 0.000 0.510 305 L N -0.080 121.228 121.223 0.141 0.000 2.221 305 L HA 0.355 4.695 4.340 0.000 0.000 0.202 305 L C 1.174 178.156 176.870 0.186 0.000 1.074 305 L CA 0.413 55.349 54.840 0.160 0.000 0.795 305 L CB 0.057 42.245 42.059 0.213 0.000 0.960 305 L HN 0.425 nan 8.230 nan 0.000 0.458 306 Q N -0.148 119.827 119.800 0.292 0.000 2.536 306 Q HA 0.142 4.482 4.340 0.000 0.000 0.231 306 Q C -1.552 174.679 176.000 0.385 0.000 0.811 306 Q CA -0.509 55.461 55.803 0.279 0.000 0.966 306 Q CB 1.144 29.980 28.738 0.163 0.000 1.512 306 Q HN -0.007 nan 8.270 nan 0.000 0.456 307 F N 4.485 124.540 119.950 0.176 0.000 2.538 307 F HA 0.304 4.831 4.527 0.000 0.000 0.371 307 F C -0.895 175.009 175.800 0.174 0.000 1.087 307 F CA -0.433 57.663 58.000 0.160 0.000 1.250 307 F CB 0.661 39.720 39.000 0.099 0.000 1.110 307 F HN 0.597 nan 8.300 nan 0.000 0.570 308 L N 7.141 128.074 121.223 -0.483 0.000 2.312 308 L HA 0.264 4.604 4.340 0.000 0.000 0.287 308 L C 0.613 176.853 176.870 -1.049 0.000 1.091 308 L CA 0.198 54.717 54.840 -0.534 0.000 0.846 308 L CB 0.098 41.864 42.059 -0.489 0.000 1.219 308 L HN 0.619 nan 8.230 nan 0.000 0.439 309 D N 2.380 122.351 120.400 -0.716 0.000 2.277 309 D HA -0.016 4.624 4.640 0.000 0.000 0.208 309 D C -0.036 176.113 176.300 -0.252 0.000 0.962 309 D CA 1.088 54.795 54.000 -0.488 0.000 0.865 309 D CB 0.485 41.209 40.800 -0.126 0.000 0.939 309 D HN 0.535 nan 8.370 nan 0.000 0.510 310 E N 0.778 120.845 120.200 -0.221 0.000 3.037 310 E HA 0.079 4.430 4.350 0.000 0.000 0.220 310 E C 0.852 177.360 176.600 -0.153 0.000 1.142 310 E CA -0.307 56.012 56.400 -0.135 0.000 0.888 310 E CB 1.246 30.895 29.700 -0.086 0.000 1.329 310 E HN 0.048 nan 8.360 nan 0.000 0.409 311 L N 1.549 122.680 121.223 -0.154 0.000 2.056 311 L HA -0.133 4.208 4.340 0.000 0.000 0.207 311 L C 2.142 178.913 176.870 -0.165 0.000 1.078 311 L CA 2.009 56.764 54.840 -0.141 0.000 0.749 311 L CB 0.031 42.070 42.059 -0.034 0.000 0.901 311 L HN 0.269 nan 8.230 nan 0.000 0.433 312 E N 0.013 120.125 120.200 -0.147 0.000 2.118 312 E HA -0.253 4.097 4.350 0.000 0.000 0.195 312 E C 2.007 178.485 176.600 -0.202 0.000 0.992 312 E CA 1.741 58.018 56.400 -0.205 0.000 0.804 312 E CB -0.160 29.462 29.700 -0.129 0.000 0.741 312 E HN 0.632 nan 8.360 nan 0.000 0.458 313 E N -0.382 119.741 120.200 -0.128 0.000 2.077 313 E HA -0.179 4.171 4.350 0.000 0.000 0.193 313 E C 2.037 178.594 176.600 -0.072 0.000 0.989 313 E CA 1.053 57.409 56.400 -0.073 0.000 0.800 313 E CB -0.197 29.485 29.700 -0.030 0.000 0.746 313 E HN 0.250 nan 8.360 nan 0.000 0.452 314 L N 1.791 122.945 121.223 -0.115 0.000 2.017 314 L HA -0.206 4.134 4.340 0.000 0.000 0.208 314 L C 2.258 179.035 176.870 -0.155 0.000 1.073 314 L CA 1.926 56.708 54.840 -0.095 0.000 0.745 314 L CB -0.344 41.619 42.059 -0.159 0.000 0.894 314 L HN -0.087 nan 8.230 nan 0.000 0.432 315 K N -0.936 119.180 120.400 -0.472 0.000 2.009 315 K HA -0.172 4.149 4.320 0.000 0.000 0.210 315 K C 1.868 178.205 176.600 -0.438 0.000 1.049 315 K CA 2.205 57.937 56.287 -0.925 0.000 0.929 315 K CB -0.270 31.185 32.500 -1.741 0.000 0.714 315 K HN 0.289 nan 8.250 nan 0.000 0.440 316 V N 1.726 121.471 119.914 -0.280 0.000 2.490 316 V HA -0.272 3.848 4.120 0.000 0.000 0.250 316 V C 2.418 178.542 176.094 0.049 0.000 1.061 316 V CA 2.049 64.290 62.300 -0.098 0.000 1.064 316 V CB -0.430 31.364 31.823 -0.048 0.000 0.670 316 V HN 0.505 nan 8.190 nan 0.000 0.461 317 M N -0.459 119.183 119.600 0.070 0.000 2.099 317 M HA -0.188 4.292 4.480 0.000 0.000 0.262 317 M C 2.233 178.677 176.300 0.240 0.000 1.067 317 M CA 1.790 57.207 55.300 0.194 0.000 1.124 317 M CB -0.183 32.555 32.600 0.231 0.000 1.353 317 M HN 0.206 nan 8.290 nan 0.000 0.410 318 Q N -0.143 119.765 119.800 0.179 0.000 2.369 318 Q HA -0.069 4.271 4.340 0.000 0.000 0.206 318 Q C 1.967 178.061 176.000 0.156 0.000 0.963 318 Q CA 1.824 57.772 55.803 0.243 0.000 0.894 318 Q CB -0.745 28.159 28.738 0.276 0.000 0.965 318 Q HN 0.753 nan 8.270 nan 0.000 0.475 319 T N -3.273 111.283 114.554 0.003 0.000 3.113 319 T HA -0.081 4.270 4.350 0.000 0.000 0.263 319 T C 0.849 175.268 174.700 -0.468 0.000 1.143 319 T CA 0.868 62.858 62.100 -0.183 0.000 1.090 319 T CB -0.196 68.502 68.868 -0.283 0.000 0.922 319 T HN 0.290 nan 8.240 nan 0.000 0.521 320 H N -0.485 118.372 119.070 -0.356 0.000 2.520 320 H HA 0.405 4.961 4.556 0.000 0.000 0.284 320 H C -0.872 174.012 175.328 -0.740 0.000 1.037 320 H CA -0.399 55.246 56.048 -0.671 0.000 1.168 320 H CB 0.003 28.849 29.762 -1.526 0.000 1.497 320 H HN 0.413 nan 8.280 nan 0.000 0.547 321 Y N 0.546 120.731 120.300 -0.192 0.000 2.462 321 Y HA 0.383 4.933 4.550 0.000 0.000 0.346 321 Y C -0.286 175.414 175.900 -0.334 0.000 0.976 321 Y CA -1.706 56.214 58.100 -0.300 0.000 1.044 321 Y CB 1.548 39.870 38.460 -0.230 0.000 1.230 321 Y HN -0.028 nan 8.280 nan 0.000 0.455 322 I N 0.983 121.317 120.570 -0.393 0.000 2.785 322 I HA 0.744 4.914 4.170 0.000 0.000 0.302 322 I C -1.996 173.942 176.117 -0.298 0.000 1.069 322 I CA -1.233 59.872 61.300 -0.325 0.000 1.045 322 I CB 2.052 39.803 38.000 -0.415 0.000 1.236 322 I HN 0.397 nan 8.210 nan 0.000 0.429 323 L N 5.527 126.682 121.223 -0.113 0.000 2.343 323 L HA 0.664 5.004 4.340 0.000 0.000 0.278 323 L C -1.058 175.777 176.870 -0.058 0.000 0.996 323 L CA -0.492 54.341 54.840 -0.012 0.000 0.831 323 L CB 1.437 43.546 42.059 0.082 0.000 1.232 323 L HN 0.810 nan 8.230 nan 0.000 0.413 324 M N 4.810 124.359 119.600 -0.084 0.000 2.227 324 M HA 0.438 4.918 4.480 0.000 0.000 0.335 324 M C -1.408 174.790 176.300 -0.170 0.000 1.053 324 M CA -0.352 54.861 55.300 -0.145 0.000 0.973 324 M CB 1.341 33.810 32.600 -0.217 0.000 1.623 324 M HN 0.596 nan 8.290 nan 0.000 0.434 325 K N 3.431 123.749 120.400 -0.137 0.000 2.425 325 K HA 0.678 4.998 4.320 0.000 0.000 0.259 325 K C -0.993 175.551 176.600 -0.093 0.000 0.978 325 K CA -0.332 55.897 56.287 -0.097 0.000 0.883 325 K CB 1.726 34.203 32.500 -0.038 0.000 1.110 325 K HN 0.716 nan 8.250 nan 0.000 0.436 326 A N 3.572 126.339 122.820 -0.089 0.000 2.303 326 A HA 0.405 4.726 4.320 0.000 0.000 0.320 326 A C -0.796 176.958 177.584 0.283 0.000 1.192 326 A CA -0.633 51.447 52.037 0.073 0.000 0.821 326 A CB 0.730 19.730 19.000 -0.001 0.000 1.188 326 A HN 0.669 nan 8.150 nan 0.000 0.492 327 Q N 0.875 120.835 119.800 0.266 0.000 2.365 327 Q HA 0.612 4.952 4.340 0.000 0.000 0.269 327 Q C -1.386 174.834 176.000 0.365 0.000 1.061 327 Q CA -0.426 55.502 55.803 0.208 0.000 0.816 327 Q CB 2.567 31.358 28.738 0.088 0.000 1.325 327 Q HN 0.841 nan 8.270 nan 0.000 0.446 328 W N 0.104 121.455 121.300 0.087 0.000 3.118 328 W HA 0.608 5.268 4.660 0.000 0.000 0.328 328 W C -1.685 174.853 176.519 0.032 0.000 1.239 328 W CA -0.914 56.448 57.345 0.028 0.000 1.176 328 W CB 1.162 30.594 29.460 -0.046 0.000 1.433 328 W HN 0.682 nan 8.180 nan 0.000 0.562 329 H N 2.342 121.397 119.070 -0.025 0.000 3.239 329 H HA 0.218 4.774 4.556 0.000 0.000 0.320 329 H C -0.189 175.161 175.328 0.037 0.000 1.074 329 H CA -0.654 55.312 56.048 -0.136 0.000 1.553 329 H CB 0.636 30.203 29.762 -0.326 0.000 1.752 329 H HN 0.524 nan 8.280 nan 0.000 0.513 330 H N 0.000 119.313 119.070 0.405 0.000 2.539 330 H HA 0.000 4.556 4.556 0.000 0.000 0.296 330 H CA 0.000 56.195 56.048 0.245 0.000 1.023 330 H CB 0.000 29.920 29.762 0.263 0.000 1.292 330 H HN 0.000 nan 8.280 nan 0.000 0.496