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_A 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 ILMKAQWH 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 0.000 176.424 176.600 -0.293 0.000 1.382 2 E CA 0.000 56.228 56.400 -0.286 0.000 0.976 2 E CB 0.000 29.607 29.700 -0.154 0.000 0.812 3 R N 3.327 123.711 120.500 -0.194 0.000 2.091 3 R HA -0.064 4.276 4.340 0.000 0.000 0.238 3 R C 1.623 177.840 176.300 -0.138 0.000 1.136 3 R CA 2.065 58.076 56.100 -0.148 0.000 0.959 3 R CB -0.103 30.148 30.300 -0.083 0.000 0.856 3 R HN 0.663 nan 8.270 nan 0.000 0.437 4 I N 0.172 120.674 120.570 -0.113 0.000 2.252 4 I HA -0.281 3.889 4.170 0.000 0.000 0.245 4 I C 2.172 178.192 176.117 -0.161 0.000 1.102 4 I CA 1.216 62.455 61.300 -0.102 0.000 1.385 4 I CB -0.219 37.745 38.000 -0.060 0.000 1.064 4 I HN 0.207 nan 8.210 nan 0.000 0.414 5 I N 0.441 120.903 120.570 -0.179 0.000 2.252 5 I HA -0.297 3.873 4.170 0.000 0.000 0.245 5 I C 2.610 178.578 176.117 -0.249 0.000 1.102 5 I CA 1.382 62.521 61.300 -0.269 0.000 1.385 5 I CB -0.365 37.554 38.000 -0.135 0.000 1.064 5 I HN 0.285 nan 8.210 nan 0.000 0.414 6 Q N 0.370 120.068 119.800 -0.171 0.000 2.112 6 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 6 Q C 2.041 177.857 176.000 -0.307 0.000 0.987 6 Q CA 1.471 57.183 55.803 -0.152 0.000 0.858 6 Q CB -0.164 28.482 28.738 -0.154 0.000 0.905 6 Q HN 0.582 nan 8.270 nan 0.000 0.420 7 Q N -0.260 119.333 119.800 -0.345 0.000 2.488 7 Q HA -0.072 4.268 4.340 0.000 0.000 0.211 7 Q C 1.923 177.718 176.000 -0.342 0.000 0.967 7 Q CA 1.296 56.792 55.803 -0.512 0.000 0.926 7 Q CB 0.070 28.657 28.738 -0.253 0.000 0.992 7 Q HN 0.534 nan 8.270 nan 0.000 0.506 8 T N -1.683 112.724 114.554 -0.244 0.000 2.929 8 T HA -0.195 4.155 4.350 0.000 0.000 0.271 8 T C 1.338 176.011 174.700 -0.046 0.000 1.085 8 T CA 1.437 63.464 62.100 -0.122 0.000 1.125 8 T CB -0.162 68.577 68.868 -0.215 0.000 0.874 8 T HN 0.206 nan 8.240 nan 0.000 0.494 9 D N 0.508 120.836 120.400 -0.121 0.000 2.178 9 D HA -0.129 4.511 4.640 0.000 0.000 0.201 9 D C 1.678 178.045 176.300 0.112 0.000 0.980 9 D CA 0.969 54.959 54.000 -0.016 0.000 0.842 9 D CB -0.496 40.278 40.800 -0.045 0.000 0.948 9 D HN 0.698 nan 8.370 nan 0.000 0.472 10 Y N 0.378 120.712 120.300 0.057 0.000 2.224 10 Y HA -0.143 4.407 4.550 0.000 0.000 0.289 10 Y C 2.189 178.114 175.900 0.041 0.000 1.146 10 Y CA 0.619 58.751 58.100 0.053 0.000 1.182 10 Y CB -0.041 38.447 38.460 0.047 0.000 0.983 10 Y HN 0.062 nan 8.280 nan 0.000 0.524 11 D N 0.392 120.904 120.400 0.186 0.000 2.097 11 D HA -0.167 4.474 4.640 0.000 0.000 0.195 11 D C 2.264 178.627 176.300 0.105 0.000 0.989 11 D CA 1.295 55.372 54.000 0.128 0.000 0.827 11 D CB -0.301 40.570 40.800 0.119 0.000 0.966 11 D HN 0.358 nan 8.370 nan 0.000 0.456 12 A N 1.272 124.157 122.820 0.108 0.000 1.902 12 A HA -0.158 4.163 4.320 0.000 0.000 0.217 12 A C 2.207 179.819 177.584 0.047 0.000 1.181 12 A CA 1.015 53.099 52.037 0.079 0.000 0.623 12 A CB -0.703 18.351 19.000 0.090 0.000 0.818 12 A HN 0.204 nan 8.150 nan 0.000 0.443 13 L N -0.031 121.237 121.223 0.076 0.000 2.027 13 L HA -0.086 4.254 4.340 0.000 0.000 0.206 13 L C 2.509 179.393 176.870 0.022 0.000 1.074 13 L CA 2.549 57.418 54.840 0.048 0.000 0.745 13 L CB -0.784 41.350 42.059 0.125 0.000 0.898 13 L HN 0.293 nan 8.230 nan 0.000 0.433 14 S N -1.145 114.582 115.700 0.045 0.000 2.365 14 S HA -0.252 4.219 4.470 0.000 0.000 0.225 14 S C 2.076 176.672 174.600 -0.006 0.000 1.039 14 S CA 1.599 59.807 58.200 0.013 0.000 1.033 14 S CB -0.899 62.316 63.200 0.025 0.000 0.887 14 S HN 0.656 nan 8.310 nan 0.000 0.447 15 C N 1.239 120.539 119.300 0.001 0.000 2.432 15 C HA -0.037 4.423 4.460 0.000 0.000 0.277 15 C C 2.725 177.682 174.990 -0.054 0.000 1.249 15 C CA 0.956 59.961 59.018 -0.021 0.000 1.725 15 C CB -0.943 26.791 27.740 -0.010 0.000 2.028 15 C HN 0.531 nan 8.230 nan 0.000 0.477 16 K N 1.019 121.377 120.400 -0.070 0.000 2.032 16 K HA -0.090 4.230 4.320 0.000 0.000 0.209 16 K C 1.759 178.268 176.600 -0.151 0.000 1.048 16 K CA 1.620 57.829 56.287 -0.131 0.000 0.927 16 K CB -0.610 31.772 32.500 -0.197 0.000 0.712 16 K HN 0.472 nan 8.250 nan 0.000 0.441 17 L N -0.288 120.867 121.223 -0.114 0.000 2.093 17 L HA -0.090 4.251 4.340 0.000 0.000 0.208 17 L C 2.422 179.276 176.870 -0.028 0.000 1.085 17 L CA 1.124 55.920 54.840 -0.073 0.000 0.755 17 L CB -0.578 41.468 42.059 -0.022 0.000 0.904 17 L HN 0.259 nan 8.230 nan 0.000 0.435 18 A N 0.192 122.995 122.820 -0.028 0.000 1.902 18 A HA -0.192 4.128 4.320 0.000 0.000 0.217 18 A C 2.533 180.120 177.584 0.005 0.000 1.181 18 A CA 1.821 53.850 52.037 -0.014 0.000 0.623 18 A CB -0.719 18.265 19.000 -0.028 0.000 0.818 18 A HN 0.393 nan 8.150 nan 0.000 0.443 19 A N -0.324 122.481 122.820 -0.025 0.000 1.930 19 A HA -0.039 4.282 4.320 0.000 0.000 0.217 19 A C 2.116 179.785 177.584 0.141 0.000 1.175 19 A CA 1.491 53.535 52.037 0.012 0.000 0.627 19 A CB -0.549 18.429 19.000 -0.037 0.000 0.815 19 A HN 0.500 nan 8.150 nan 0.000 0.443 20 I N -1.061 119.560 120.570 0.086 0.000 2.286 20 I HA -0.181 3.989 4.170 0.000 0.000 0.245 20 I C 2.814 178.993 176.117 0.103 0.000 1.104 20 I CA 1.350 62.722 61.300 0.119 0.000 1.397 20 I CB -0.241 37.809 38.000 0.083 0.000 1.072 20 I HN 0.385 nan 8.210 nan 0.000 0.417 21 S N 0.472 116.217 115.700 0.074 0.000 2.370 21 S HA -0.150 4.320 4.470 0.000 0.000 0.226 21 S C 2.049 176.690 174.600 0.068 0.000 1.033 21 S CA 1.601 59.838 58.200 0.062 0.000 1.011 21 S CB -0.198 63.028 63.200 0.044 0.000 0.852 21 S HN 0.237 nan 8.310 nan 0.000 0.457 22 V N 0.221 120.198 119.914 0.105 0.000 2.548 22 V HA 0.208 4.329 4.120 0.000 0.000 0.249 22 V C 1.956 178.082 176.094 0.054 0.000 1.055 22 V CA 1.199 63.566 62.300 0.112 0.000 1.065 22 V CB -0.749 31.217 31.823 0.238 0.000 0.681 22 V HN 0.765 nan 8.190 nan 0.000 0.462 23 G N -2.111 106.747 108.800 0.096 0.000 2.175 23 G HA2 -0.256 3.704 3.960 0.000 0.000 0.182 23 G HA3 -0.256 3.704 3.960 0.000 0.000 0.182 23 G C 0.422 175.317 174.900 -0.009 0.000 1.003 23 G CA 0.194 45.307 45.100 0.022 0.000 0.666 23 G HN 0.396 nan 8.290 nan 0.000 0.506 24 Y N 0.100 120.370 120.300 -0.050 0.000 2.165 24 Y HA 0.171 4.721 4.550 0.000 0.000 0.286 24 Y C 1.818 177.771 175.900 0.088 0.000 1.155 24 Y CA 1.481 59.543 58.100 -0.064 0.000 1.164 24 Y CB 0.034 38.452 38.460 -0.070 0.000 0.978 24 Y HN 0.290 nan 8.280 nan 0.000 0.513 25 L N 0.843 122.226 121.223 0.266 0.000 2.333 25 L HA 0.398 4.738 4.340 0.000 0.000 0.269 25 L C -2.416 174.539 176.870 0.142 0.000 1.010 25 L CA -2.492 52.451 54.840 0.172 0.000 0.818 25 L CB 1.941 44.129 42.059 0.216 0.000 1.306 25 L HN -0.239 nan 8.230 nan 0.000 0.430 26 P HA 0.028 nan 4.420 nan 0.000 0.274 26 P C -0.829 176.416 177.300 -0.092 0.000 1.231 26 P CA -0.359 62.596 63.100 -0.242 0.000 0.790 26 P CB 1.343 32.829 31.700 -0.357 0.000 0.951 27 S N 0.664 116.304 115.700 -0.100 0.000 2.474 27 S HA 0.210 4.680 4.470 0.000 0.000 0.320 27 S C 1.356 175.915 174.600 -0.069 0.000 1.067 27 S CA -0.302 57.893 58.200 -0.009 0.000 1.127 27 S CB -0.393 62.862 63.200 0.092 0.000 0.971 27 S HN 0.414 nan 8.310 nan 0.000 0.472 28 S N 3.918 119.581 115.700 -0.062 0.000 2.399 28 S HA -0.027 4.443 4.470 0.000 0.000 0.231 28 S C 1.908 176.482 174.600 -0.043 0.000 1.022 28 S CA 1.018 59.179 58.200 -0.065 0.000 0.983 28 S CB -0.822 62.345 63.200 -0.056 0.000 0.803 28 S HN 0.776 nan 8.310 nan 0.000 0.480 29 G N 2.094 110.879 108.800 -0.026 0.000 2.424 29 G HA2 0.042 4.002 3.960 0.000 0.000 0.214 29 G HA3 0.042 4.002 3.960 0.000 0.000 0.214 29 G C 1.443 176.335 174.900 -0.014 0.000 1.202 29 G CA 0.758 45.848 45.100 -0.016 0.000 0.793 29 G HN 0.484 nan 8.290 nan 0.000 0.534 30 L N -0.050 121.163 121.223 -0.016 0.000 2.156 30 L HA -0.012 4.328 4.340 0.000 0.000 0.208 30 L C 2.821 179.668 176.870 -0.038 0.000 1.095 30 L CA 0.863 55.686 54.840 -0.028 0.000 0.770 30 L CB -0.265 41.767 42.059 -0.045 0.000 0.914 30 L HN 0.303 nan 8.230 nan 0.000 0.439 31 Q N -0.120 119.646 119.800 -0.057 0.000 2.360 31 Q HA 0.096 4.437 4.340 0.000 0.000 0.202 31 Q C -0.096 175.896 176.000 -0.013 0.000 0.915 31 Q CA -0.220 55.550 55.803 -0.054 0.000 0.943 31 Q CB 0.456 29.111 28.738 -0.137 0.000 1.064 31 Q HN 0.266 nan 8.270 nan 0.000 0.511 32 R N 0.593 121.086 120.500 -0.011 0.000 3.416 32 R HA -0.181 4.159 4.340 0.000 0.000 0.263 32 R C -0.906 175.383 176.300 -0.017 0.000 1.053 32 R CA 0.339 56.440 56.100 0.000 0.000 0.705 32 R CB -2.339 27.986 30.300 0.043 0.000 1.124 32 R HN 0.261 nan 8.270 nan 0.000 0.444 33 L N 0.663 121.863 121.223 -0.038 0.000 2.325 33 L HA 0.300 4.640 4.340 0.000 0.000 0.279 33 L C 1.338 178.181 176.870 -0.046 0.000 1.054 33 L CA -0.462 54.353 54.840 -0.042 0.000 0.804 33 L CB 1.677 43.694 42.059 -0.069 0.000 1.200 33 L HN 0.224 nan 8.230 nan 0.000 0.436 34 S N 1.375 117.048 115.700 -0.045 0.000 2.641 34 S HA 0.212 4.682 4.470 0.000 0.000 0.261 34 S C 1.200 175.770 174.600 -0.051 0.000 1.257 34 S CA -0.873 57.299 58.200 -0.048 0.000 0.983 34 S CB 1.231 64.401 63.200 -0.050 0.000 0.990 34 S HN 0.317 nan 8.310 nan 0.000 0.572 35 V N 1.157 121.041 119.914 -0.049 0.000 2.287 35 V HA -0.180 3.941 4.120 0.000 0.000 0.248 35 V C 2.235 178.290 176.094 -0.065 0.000 1.053 35 V CA 2.375 64.644 62.300 -0.052 0.000 1.027 35 V CB -1.084 30.711 31.823 -0.046 0.000 0.646 35 V HN 0.809 nan 8.190 nan 0.000 0.447 36 D N -0.097 120.262 120.400 -0.068 0.000 2.117 36 D HA -0.071 4.569 4.640 0.000 0.000 0.198 36 D C 2.101 178.324 176.300 -0.129 0.000 0.982 36 D CA 1.107 55.053 54.000 -0.091 0.000 0.828 36 D CB -0.232 40.524 40.800 -0.075 0.000 0.967 36 D HN 0.324 nan 8.370 nan 0.000 0.464 37 L N 0.469 121.636 121.223 -0.093 0.000 2.217 37 L HA -0.070 4.270 4.340 0.000 0.000 0.211 37 L C 2.300 179.126 176.870 -0.072 0.000 1.107 37 L CA 0.504 55.291 54.840 -0.089 0.000 0.783 37 L CB -0.118 41.947 42.059 0.009 0.000 0.919 37 L HN -0.060 nan 8.230 nan 0.000 0.442 38 S N -0.039 115.622 115.700 -0.064 0.000 2.368 38 S HA -0.211 4.259 4.470 0.000 0.000 0.224 38 S C 1.931 176.511 174.600 -0.034 0.000 1.029 38 S CA 1.386 59.560 58.200 -0.044 0.000 0.988 38 S CB -0.089 63.077 63.200 -0.056 0.000 0.838 38 S HN 0.348 nan 8.310 nan 0.000 0.462 39 K N 1.489 121.834 120.400 -0.092 0.000 2.026 39 K HA -0.096 4.224 4.320 0.000 0.000 0.208 39 K C 1.945 178.406 176.600 -0.230 0.000 1.048 39 K CA 1.149 57.363 56.287 -0.121 0.000 0.929 39 K CB -0.039 32.385 32.500 -0.128 0.000 0.713 39 K HN 0.038 nan 8.250 nan 0.000 0.439 40 K N -0.090 120.054 120.400 -0.427 0.000 2.097 40 K HA -0.195 4.125 4.320 0.000 0.000 0.206 40 K C 2.121 178.189 176.600 -0.887 0.000 1.049 40 K CA 1.360 57.053 56.287 -0.990 0.000 0.933 40 K CB -0.483 31.045 32.500 -1.619 0.000 0.717 40 K HN 0.316 nan 8.250 nan 0.000 0.442 41 Y N 2.375 122.416 120.300 -0.431 0.000 2.114 41 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 41 Y C 2.394 178.342 175.900 0.080 0.000 1.165 41 Y CA 2.203 60.294 58.100 -0.015 0.000 1.148 41 Y CB -0.424 38.083 38.460 0.078 0.000 0.972 41 Y HN 0.022 nan 8.280 nan 0.000 0.504 42 T N 0.119 114.787 114.554 0.189 0.000 2.737 42 T HA -0.177 4.173 4.350 0.000 0.000 0.265 42 T C 1.584 176.320 174.700 0.060 0.000 1.038 42 T CA 1.770 63.965 62.100 0.159 0.000 1.144 42 T CB -0.247 68.688 68.868 0.112 0.000 0.866 42 T HN 0.455 nan 8.240 nan 0.000 0.434 43 E N -0.021 120.133 120.200 -0.077 0.000 2.077 43 E HA -0.135 4.215 4.350 0.000 0.000 0.193 43 E C 2.131 178.747 176.600 0.027 0.000 0.989 43 E CA 1.005 57.355 56.400 -0.083 0.000 0.800 43 E CB -0.087 29.486 29.700 -0.212 0.000 0.746 43 E HN 0.519 nan 8.360 nan 0.000 0.452 44 W N 0.563 121.822 121.300 -0.068 0.000 2.358 44 W HA -0.119 4.541 4.660 0.000 0.000 0.303 44 W C 2.045 178.508 176.519 -0.093 0.000 1.208 44 W CA 1.256 58.521 57.345 -0.133 0.000 1.274 44 W CB -1.163 28.124 29.460 -0.288 0.000 1.138 44 W HN 0.336 nan 8.180 nan 0.000 0.515 45 H N -0.981 118.171 119.070 0.138 0.000 2.357 45 H HA -0.040 4.516 4.556 0.000 0.000 0.301 45 H C 2.389 177.796 175.328 0.131 0.000 1.082 45 H CA 1.762 57.848 56.048 0.065 0.000 1.342 45 H CB -0.011 29.709 29.762 -0.071 0.000 1.389 45 H HN -0.056 nan 8.280 nan 0.000 0.511 46 R N -0.210 120.427 120.500 0.229 0.000 2.091 46 R HA -0.141 4.199 4.340 0.000 0.000 0.238 46 R C 2.607 179.012 176.300 0.176 0.000 1.136 46 R CA 1.407 57.610 56.100 0.171 0.000 0.959 46 R CB -0.298 30.071 30.300 0.115 0.000 0.856 46 R HN 0.155 nan 8.270 nan 0.000 0.437 47 S N -0.128 115.679 115.700 0.177 0.000 2.383 47 S HA -0.185 4.285 4.470 0.000 0.000 0.227 47 S C 1.758 176.460 174.600 0.170 0.000 1.026 47 S CA 0.934 59.226 58.200 0.154 0.000 0.981 47 S CB -0.270 63.023 63.200 0.156 0.000 0.818 47 S HN 0.399 nan 8.310 nan 0.000 0.472 48 Y N 1.348 121.716 120.300 0.114 0.000 2.128 48 Y HA -0.155 4.395 4.550 0.000 0.000 0.284 48 Y C 2.125 178.107 175.900 0.136 0.000 1.154 48 Y CA 1.952 60.120 58.100 0.112 0.000 1.149 48 Y CB -0.440 38.089 38.460 0.115 0.000 0.976 48 Y HN 0.354 nan 8.280 nan 0.000 0.505 49 L N 0.204 121.623 121.223 0.327 0.000 1.994 49 L HA -0.205 4.135 4.340 0.000 0.000 0.208 49 L C 2.150 179.166 176.870 0.242 0.000 1.071 49 L CA 1.837 56.853 54.840 0.294 0.000 0.745 49 L CB -0.867 41.350 42.059 0.263 0.000 0.892 49 L HN 0.318 nan 8.230 nan 0.000 0.431 50 I N -0.886 119.778 120.570 0.157 0.000 2.286 50 I HA -0.306 3.864 4.170 0.000 0.000 0.248 50 I C 2.130 178.237 176.117 -0.016 0.000 1.115 50 I CA 1.741 63.069 61.300 0.046 0.000 1.392 50 I CB -0.555 37.466 38.000 0.035 0.000 1.065 50 I HN 0.316 nan 8.210 nan 0.000 0.418 51 T N 0.915 115.476 114.554 0.011 0.000 2.857 51 T HA -0.132 4.219 4.350 0.000 0.000 0.266 51 T C 1.851 176.588 174.700 0.062 0.000 1.048 51 T CA 0.922 63.028 62.100 0.011 0.000 1.139 51 T CB -0.293 68.572 68.868 -0.004 0.000 0.874 51 T HN 0.183 nan 8.240 nan 0.000 0.455 52 L N 1.903 123.138 121.223 0.020 0.000 2.043 52 L HA -0.087 4.254 4.340 0.000 0.000 0.212 52 L C 2.340 179.268 176.870 0.096 0.000 1.075 52 L CA 1.898 56.790 54.840 0.087 0.000 0.752 52 L CB -0.568 41.571 42.059 0.132 0.000 0.891 52 L HN 0.093 nan 8.230 nan 0.000 0.432 53 K N -0.254 120.144 120.400 -0.003 0.000 2.063 53 K HA -0.290 4.030 4.320 0.000 0.000 0.208 53 K C 2.334 178.797 176.600 -0.229 0.000 1.048 53 K CA 1.986 58.099 56.287 -0.290 0.000 0.928 53 K CB -0.225 31.763 32.500 -0.854 0.000 0.713 53 K HN 0.403 nan 8.250 nan 0.000 0.442 54 K N -0.497 119.772 120.400 -0.218 0.000 2.097 54 K HA -0.144 4.176 4.320 0.000 0.000 0.206 54 K C 1.649 177.994 176.600 -0.426 0.000 1.049 54 K CA 1.477 57.557 56.287 -0.344 0.000 0.933 54 K CB -0.063 32.176 32.500 -0.434 0.000 0.717 54 K HN 0.104 nan 8.250 nan 0.000 0.442 55 F N -0.432 119.477 119.950 -0.069 0.000 2.698 55 F HA 0.158 4.686 4.527 0.000 0.000 0.295 55 F C 0.539 176.328 175.800 -0.018 0.000 1.124 55 F CA 0.034 58.011 58.000 -0.039 0.000 1.426 55 F CB 0.891 39.869 39.000 -0.037 0.000 1.120 55 F HN -0.167 nan 8.300 nan 0.000 0.583 56 S N -0.542 115.222 115.700 0.107 0.000 2.599 56 S HA 0.233 4.703 4.470 0.000 0.000 0.269 56 S C 0.560 175.198 174.600 0.062 0.000 1.135 56 S CA -0.801 57.448 58.200 0.081 0.000 1.027 56 S CB 0.719 63.976 63.200 0.096 0.000 1.129 56 S HN 0.237 nan 8.310 nan 0.000 0.458 57 R N 3.593 124.117 120.500 0.041 0.000 2.091 57 R HA -0.062 4.278 4.340 0.000 0.000 0.238 57 R C 2.197 178.558 176.300 0.101 0.000 1.136 57 R CA 1.831 57.972 56.100 0.067 0.000 0.959 57 R CB -0.196 30.125 30.300 0.034 0.000 0.856 57 R HN 0.712 nan 8.270 nan 0.000 0.437 58 R N -0.140 120.396 120.500 0.061 0.000 2.066 58 R HA -0.077 4.263 4.340 0.000 0.000 0.232 58 R C 2.153 178.445 176.300 -0.014 0.000 1.131 58 R CA 1.494 57.620 56.100 0.043 0.000 0.955 58 R CB -0.316 30.017 30.300 0.055 0.000 0.851 58 R HN 0.307 nan 8.270 nan 0.000 0.432 59 A N 0.485 123.252 122.820 -0.088 0.000 1.902 59 A HA -0.189 4.131 4.320 0.000 0.000 0.217 59 A C 2.001 179.419 177.584 -0.277 0.000 1.181 59 A CA 1.304 53.088 52.037 -0.422 0.000 0.623 59 A CB -0.814 17.819 19.000 -0.612 0.000 0.818 59 A HN 0.550 nan 8.150 nan 0.000 0.443 60 F N 1.265 121.104 119.950 -0.185 0.000 2.134 60 F HA -0.037 4.490 4.527 0.000 0.000 0.299 60 F C 2.270 178.024 175.800 -0.077 0.000 1.097 60 F CA 1.548 59.484 58.000 -0.107 0.000 1.264 60 F CB -0.722 38.243 39.000 -0.058 0.000 1.001 60 F HN 0.198 nan 8.300 nan 0.000 0.479 61 G N 0.396 109.182 108.800 -0.025 0.000 2.446 61 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 61 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 61 G C 1.740 176.543 174.900 -0.162 0.000 1.168 61 G CA 1.073 46.120 45.100 -0.089 0.000 0.771 61 G HN 0.377 nan 8.290 nan 0.000 0.551 62 K N -0.194 120.133 120.400 -0.121 0.000 2.057 62 K HA 0.007 4.327 4.320 0.000 0.000 0.207 62 K C 2.600 179.134 176.600 -0.110 0.000 1.049 62 K CA 1.061 57.303 56.287 -0.075 0.000 0.931 62 K CB -0.309 32.188 32.500 -0.005 0.000 0.714 62 K HN 0.214 nan 8.250 nan 0.000 0.440 63 V N 1.673 121.470 119.914 -0.195 0.000 2.270 63 V HA -0.252 3.868 4.120 0.000 0.000 0.245 63 V C 2.030 177.984 176.094 -0.234 0.000 1.043 63 V CA 2.168 64.368 62.300 -0.168 0.000 1.014 63 V CB -0.469 31.253 31.823 -0.169 0.000 0.645 63 V HN 0.370 nan 8.190 nan 0.000 0.447 64 D N 0.141 120.268 120.400 -0.456 0.000 2.106 64 D HA -0.225 4.416 4.640 0.000 0.000 0.191 64 D C 2.166 178.326 176.300 -0.233 0.000 0.997 64 D CA 1.737 55.451 54.000 -0.477 0.000 0.834 64 D CB -0.109 40.159 40.800 -0.888 0.000 0.956 64 D HN 0.380 nan 8.370 nan 0.000 0.448 65 K N -0.251 120.042 120.400 -0.179 0.000 2.097 65 K HA 0.018 4.338 4.320 0.000 0.000 0.205 65 K C 2.178 178.745 176.600 -0.054 0.000 1.050 65 K CA 1.077 57.310 56.287 -0.089 0.000 0.938 65 K CB -0.111 32.355 32.500 -0.056 0.000 0.718 65 K HN 0.157 nan 8.250 nan 0.000 0.442 66 A N 1.469 124.261 122.820 -0.046 0.000 1.929 66 A HA -0.112 4.208 4.320 0.000 0.000 0.216 66 A C 2.082 179.658 177.584 -0.013 0.000 1.176 66 A CA 1.185 53.218 52.037 -0.006 0.000 0.628 66 A CB -0.417 18.593 19.000 0.017 0.000 0.816 66 A HN 0.334 nan 8.150 nan 0.000 0.444 67 M N -0.941 118.633 119.600 -0.043 0.000 2.200 67 M HA -0.077 4.403 4.480 0.000 0.000 0.265 67 M C 2.024 178.300 176.300 -0.040 0.000 1.066 67 M CA 1.569 56.846 55.300 -0.039 0.000 1.127 67 M CB -0.131 32.437 32.600 -0.055 0.000 1.379 67 M HN 0.315 nan 8.290 nan 0.000 0.420 68 R N 0.126 120.594 120.500 -0.053 0.000 2.236 68 R HA 0.002 4.342 4.340 0.000 0.000 0.208 68 R C 1.930 178.188 176.300 -0.072 0.000 1.036 68 R CA 1.325 57.394 56.100 -0.052 0.000 1.001 68 R CB -0.017 30.254 30.300 -0.048 0.000 0.896 68 R HN 0.554 nan 8.270 nan 0.000 0.464 69 S N -0.881 114.779 115.700 -0.067 0.000 2.597 69 S HA 0.109 4.579 4.470 0.000 0.000 0.224 69 S C 0.498 175.022 174.600 -0.126 0.000 0.955 69 S CA -0.580 57.558 58.200 -0.104 0.000 0.933 69 S CB 0.514 63.696 63.200 -0.030 0.000 0.788 69 S HN -0.013 nan 8.310 nan 0.000 0.488 70 S N 1.234 116.895 115.700 -0.066 0.000 2.533 70 S HA 0.456 4.926 4.470 0.000 0.000 0.282 70 S C -0.437 174.134 174.600 -0.050 0.000 1.304 70 S CA -0.481 57.728 58.200 0.017 0.000 1.063 70 S CB -0.266 62.939 63.200 0.009 0.000 0.881 70 S HN 0.392 nan 8.310 nan 0.000 0.493 71 F N 5.118 125.080 119.950 0.020 0.000 2.377 71 F HA 0.355 4.882 4.527 0.000 0.000 0.328 71 F C -1.125 174.705 175.800 0.050 0.000 1.094 71 F CA -1.871 56.154 58.000 0.042 0.000 1.093 71 F CB 0.610 39.633 39.000 0.038 0.000 1.214 71 F HN 0.453 nan 8.300 nan 0.000 0.518 72 P HA -0.194 nan 4.420 nan 0.000 0.216 72 P C 1.701 179.169 177.300 0.281 0.000 1.153 72 P CA 1.278 64.554 63.100 0.293 0.000 0.858 72 P CB 0.045 31.946 31.700 0.336 0.000 0.789 73 V N -1.145 118.892 119.914 0.205 0.000 2.392 73 V HA -0.265 3.855 4.120 0.000 0.000 0.249 73 V C 2.373 178.528 176.094 0.101 0.000 1.059 73 V CA 1.706 64.069 62.300 0.106 0.000 1.051 73 V CB -1.052 30.791 31.823 0.032 0.000 0.658 73 V HN 0.122 nan 8.190 nan 0.000 0.455 74 M N 0.052 119.711 119.600 0.099 0.000 2.175 74 M HA -0.081 4.400 4.480 0.000 0.000 0.264 74 M C 2.063 178.340 176.300 -0.038 0.000 1.063 74 M CA 1.375 56.700 55.300 0.042 0.000 1.119 74 M CB -1.453 31.192 32.600 0.076 0.000 1.377 74 M HN 0.422 nan 8.290 nan 0.000 0.415 75 N N -0.192 118.433 118.700 -0.124 0.000 2.166 75 N HA -0.156 4.585 4.740 0.000 0.000 0.186 75 N C 1.703 176.904 175.510 -0.515 0.000 1.019 75 N CA 1.282 54.043 53.050 -0.481 0.000 0.856 75 N CB -0.567 37.368 38.487 -0.920 0.000 0.993 75 N HN 0.368 nan 8.380 nan 0.000 0.426 76 Y N 1.236 121.351 120.300 -0.308 0.000 2.224 76 Y HA -0.068 4.482 4.550 0.000 0.000 0.289 76 Y C 2.572 178.481 175.900 0.016 0.000 1.146 76 Y CA 1.399 59.460 58.100 -0.065 0.000 1.182 76 Y CB -0.742 37.700 38.460 -0.031 0.000 0.983 76 Y HN 0.086 nan 8.280 nan 0.000 0.524 77 G N -1.213 107.655 108.800 0.112 0.000 2.446 77 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 77 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 77 G C 1.748 176.648 174.900 -0.000 0.000 1.168 77 G CA 1.693 46.817 45.100 0.039 0.000 0.771 77 G HN 0.332 nan 8.290 nan 0.000 0.551 78 T N -0.217 114.311 114.554 -0.043 0.000 2.777 78 T HA -0.152 4.199 4.350 0.000 0.000 0.266 78 T C 1.945 176.625 174.700 -0.032 0.000 1.040 78 T CA 1.302 63.360 62.100 -0.071 0.000 1.141 78 T CB -0.346 68.468 68.868 -0.089 0.000 0.868 78 T HN 0.388 nan 8.240 nan 0.000 0.444 79 Y N 1.842 122.077 120.300 -0.109 0.000 2.097 79 Y HA -0.140 4.410 4.550 0.000 0.000 0.282 79 Y C 1.999 177.903 175.900 0.006 0.000 1.152 79 Y CA 1.280 59.359 58.100 -0.034 0.000 1.136 79 Y CB -0.541 37.920 38.460 0.002 0.000 0.975 79 Y HN 0.108 nan 8.280 nan 0.000 0.498 80 L N 0.101 121.390 121.223 0.110 0.000 2.046 80 L HA -0.217 4.123 4.340 0.000 0.000 0.208 80 L C 2.807 179.640 176.870 -0.061 0.000 1.077 80 L CA 1.786 56.662 54.840 0.060 0.000 0.747 80 L CB -0.653 41.550 42.059 0.242 0.000 0.896 80 L HN 0.195 nan 8.230 nan 0.000 0.432 81 R N -0.193 120.244 120.500 -0.105 0.000 2.094 81 R HA -0.188 4.152 4.340 0.000 0.000 0.239 81 R C 2.165 178.281 176.300 -0.307 0.000 1.137 81 R CA 2.325 58.206 56.100 -0.364 0.000 0.943 81 R CB -0.420 29.497 30.300 -0.637 0.000 0.850 81 R HN 0.261 nan 8.270 nan 0.000 0.433 82 T N 0.903 115.314 114.554 -0.237 0.000 2.701 82 T HA -0.101 4.249 4.350 0.000 0.000 0.263 82 T C 1.826 176.421 174.700 -0.175 0.000 1.040 82 T CA 1.609 63.606 62.100 -0.171 0.000 1.147 82 T CB -0.272 68.534 68.868 -0.104 0.000 0.865 82 T HN 0.377 nan 8.240 nan 0.000 0.426 83 V N 0.525 120.267 119.914 -0.288 0.000 2.667 83 V HA 0.162 4.282 4.120 0.000 0.000 0.252 83 V C 2.475 178.475 176.094 -0.156 0.000 1.065 83 V CA 1.660 63.798 62.300 -0.270 0.000 1.083 83 V CB -1.486 30.053 31.823 -0.473 0.000 0.692 83 V HN 0.438 nan 8.190 nan 0.000 0.468 84 G N 0.641 109.366 108.800 -0.126 0.000 2.404 84 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 84 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 84 G C 1.535 176.418 174.900 -0.029 0.000 1.174 84 G CA 1.241 46.315 45.100 -0.043 0.000 0.780 84 G HN 0.532 nan 8.290 nan 0.000 0.537 85 I N 0.847 121.389 120.570 -0.047 0.000 2.202 85 I HA -0.106 4.064 4.170 0.000 0.000 0.242 85 I C 2.294 178.395 176.117 -0.028 0.000 1.091 85 I CA 1.128 62.410 61.300 -0.030 0.000 1.368 85 I CB -0.137 37.835 38.000 -0.047 0.000 1.058 85 I HN 0.028 nan 8.210 nan 0.000 0.410 86 D N 1.023 121.402 120.400 -0.034 0.000 2.117 86 D HA -0.151 4.489 4.640 0.000 0.000 0.197 86 D C 2.258 178.554 176.300 -0.007 0.000 0.987 86 D CA 1.522 55.515 54.000 -0.011 0.000 0.829 86 D CB -0.235 40.555 40.800 -0.016 0.000 0.961 86 D HN 0.335 nan 8.370 nan 0.000 0.460 87 A N 0.973 123.781 122.820 -0.020 0.000 1.908 87 A HA -0.106 4.214 4.320 0.000 0.000 0.218 87 A C 2.303 179.890 177.584 0.006 0.000 1.181 87 A CA 2.371 54.405 52.037 -0.006 0.000 0.627 87 A CB -0.698 18.293 19.000 -0.015 0.000 0.818 87 A HN 0.250 nan 8.150 nan 0.000 0.445 88 A N -0.224 122.595 122.820 -0.003 0.000 1.898 88 A HA -0.018 4.303 4.320 0.000 0.000 0.216 88 A C 2.119 179.697 177.584 -0.009 0.000 1.181 88 A CA 1.385 53.421 52.037 -0.002 0.000 0.620 88 A CB -0.568 18.423 19.000 -0.016 0.000 0.819 88 A HN 0.484 nan 8.150 nan 0.000 0.442 89 I N -0.389 120.162 120.570 -0.032 0.000 2.163 89 I HA -0.280 3.891 4.170 0.000 0.000 0.243 89 I C 2.368 178.464 176.117 -0.034 0.000 1.085 89 I CA 1.300 62.567 61.300 -0.055 0.000 1.347 89 I CB -0.307 37.666 38.000 -0.045 0.000 1.044 89 I HN 0.281 nan 8.210 nan 0.000 0.408 90 L N 0.024 121.247 121.223 -0.001 0.000 2.109 90 L HA -0.163 4.177 4.340 0.000 0.000 0.207 90 L C 2.479 179.364 176.870 0.026 0.000 1.086 90 L CA 1.211 56.064 54.840 0.022 0.000 0.760 90 L CB -0.534 41.587 42.059 0.104 0.000 0.910 90 L HN 0.218 nan 8.230 nan 0.000 0.437 91 E N -0.327 119.899 120.200 0.042 0.000 2.085 91 E HA -0.269 4.081 4.350 0.000 0.000 0.194 91 E C 2.034 178.655 176.600 0.036 0.000 0.994 91 E CA 1.546 57.972 56.400 0.044 0.000 0.801 91 E CB -0.137 29.593 29.700 0.050 0.000 0.743 91 E HN 0.393 nan 8.360 nan 0.000 0.453 92 F N 0.952 120.832 119.950 -0.117 0.000 2.206 92 F HA -0.075 4.452 4.527 0.000 0.000 0.298 92 F C 1.922 177.593 175.800 -0.214 0.000 1.090 92 F CA 0.909 58.815 58.000 -0.157 0.000 1.323 92 F CB 0.125 39.011 39.000 -0.190 0.000 1.028 92 F HN -0.090 nan 8.300 nan 0.000 0.492 93 L N -0.939 120.215 121.223 -0.115 0.000 2.141 93 L HA -0.171 4.169 4.340 0.000 0.000 0.209 93 L C 2.262 178.958 176.870 -0.290 0.000 1.094 93 L CA 0.557 55.142 54.840 -0.426 0.000 0.763 93 L CB -0.729 40.635 42.059 -1.160 0.000 0.908 93 L HN -0.017 nan 8.230 nan 0.000 0.437 94 V N 0.097 119.957 119.914 -0.091 0.000 2.515 94 V HA -0.226 3.894 4.120 0.000 0.000 0.250 94 V C 2.600 178.688 176.094 -0.009 0.000 1.058 94 V CA 1.781 64.138 62.300 0.095 0.000 1.064 94 V CB -0.554 31.345 31.823 0.126 0.000 0.675 94 V HN 0.472 nan 8.190 nan 0.000 0.461 95 A N -0.568 122.180 122.820 -0.120 0.000 2.021 95 A HA 0.047 4.367 4.320 0.000 0.000 0.216 95 A C 0.993 178.443 177.584 -0.223 0.000 1.163 95 A CA 0.622 52.560 52.037 -0.165 0.000 0.676 95 A CB -0.082 18.789 19.000 -0.216 0.000 0.818 95 A HN 0.575 nan 8.150 nan 0.000 0.453 96 N N -0.081 118.433 118.700 -0.309 0.000 2.617 96 N HA 0.121 4.861 4.740 0.000 0.000 0.263 96 N C 0.207 175.623 175.510 -0.157 0.000 1.074 96 N CA -0.068 52.798 53.050 -0.307 0.000 0.841 96 N CB 1.613 39.737 38.487 -0.604 0.000 1.221 96 N HN 0.580 nan 8.380 nan 0.000 0.529 97 E N 2.195 122.362 120.200 -0.055 0.000 2.077 97 E HA -0.123 4.227 4.350 0.000 0.000 0.193 97 E C 0.223 176.871 176.600 0.080 0.000 0.989 97 E CA 1.117 57.553 56.400 0.059 0.000 0.800 97 E CB 0.360 30.106 29.700 0.077 0.000 0.746 97 E HN 0.257 nan 8.360 nan 0.000 0.452 98 K N 1.036 121.440 120.400 0.007 0.000 2.264 98 K HA 0.328 4.648 4.320 0.000 0.000 0.277 98 K C -1.648 174.941 176.600 -0.018 0.000 1.067 98 K CA -0.431 55.868 56.287 0.020 0.000 0.900 98 K CB 1.309 33.789 32.500 -0.033 0.000 1.124 98 K HN -0.050 nan 8.250 nan 0.000 0.469 99 V N 3.845 123.757 119.914 -0.004 0.000 3.087 99 V HA 0.268 4.389 4.120 0.000 0.000 0.306 99 V C -1.338 174.723 176.094 -0.055 0.000 1.187 99 V CA -0.976 61.303 62.300 -0.035 0.000 0.999 99 V CB 2.300 34.116 31.823 -0.013 0.000 1.049 99 V HN 0.846 nan 8.190 nan 0.000 0.431 100 Q N 1.824 121.545 119.800 -0.130 0.000 2.340 100 Q HA 0.839 5.179 4.340 0.000 0.000 0.268 100 Q C -1.728 174.102 176.000 -0.283 0.000 1.031 100 Q CA -0.754 54.949 55.803 -0.167 0.000 0.804 100 Q CB 2.503 31.141 28.738 -0.166 0.000 1.286 100 Q HN 0.399 nan 8.270 nan 0.000 0.448 101 V N 2.792 122.527 119.914 -0.298 0.000 2.435 101 V HA 0.366 4.486 4.120 0.000 0.000 0.290 101 V C -0.420 175.343 176.094 -0.551 0.000 1.030 101 V CA -0.703 61.313 62.300 -0.473 0.000 0.881 101 V CB 1.792 33.270 31.823 -0.575 0.000 0.983 101 V HN 0.692 nan 8.190 nan 0.000 0.445 102 V N 4.578 124.189 119.914 -0.506 0.000 2.350 102 V HA 0.395 4.515 4.120 0.000 0.000 0.285 102 V C 0.041 175.896 176.094 -0.397 0.000 1.014 102 V CA -0.709 61.347 62.300 -0.406 0.000 0.831 102 V CB 1.531 33.173 31.823 -0.301 0.000 1.000 102 V HN 0.831 nan 8.190 nan 0.000 0.433 103 N N 5.540 124.030 118.700 -0.350 0.000 2.462 103 N HA 0.363 5.103 4.740 0.000 0.000 0.242 103 N C -0.769 174.689 175.510 -0.087 0.000 1.010 103 N CA -0.264 52.668 53.050 -0.196 0.000 0.939 103 N CB 0.967 39.405 38.487 -0.082 0.000 1.127 103 N HN 0.621 nan 8.380 nan 0.000 0.509 104 L N 2.255 123.429 121.223 -0.081 0.000 2.281 104 L HA 0.342 4.683 4.340 0.000 0.000 0.285 104 L C 1.310 178.199 176.870 0.032 0.000 1.074 104 L CA -0.617 54.207 54.840 -0.027 0.000 0.817 104 L CB 0.991 43.041 42.059 -0.014 0.000 1.168 104 L HN 0.717 nan 8.230 nan 0.000 0.434 105 G N 2.244 111.056 108.800 0.019 0.000 2.324 105 G HA2 -0.279 3.681 3.960 0.000 0.000 0.292 105 G HA3 -0.279 3.681 3.960 0.000 0.000 0.292 105 G C 0.834 175.780 174.900 0.076 0.000 1.079 105 G CA 0.180 45.306 45.100 0.044 0.000 1.026 105 G HN 0.988 nan 8.290 nan 0.000 0.506 106 C N -0.996 118.347 119.300 0.073 0.000 2.448 106 C HA 0.462 4.922 4.460 0.000 0.000 0.280 106 C C 2.799 177.846 174.990 0.094 0.000 1.398 106 C CA 0.593 59.669 59.018 0.097 0.000 1.774 106 C CB -1.241 26.578 27.740 0.133 0.000 1.888 106 C HN 2.403 nan 8.230 nan 0.000 0.519 107 G N 1.224 110.079 108.800 0.092 0.000 2.661 107 G HA2 -0.329 3.632 3.960 0.000 0.000 0.327 107 G HA3 -0.329 3.632 3.960 0.000 0.000 0.327 107 G C 0.879 175.836 174.900 0.095 0.000 1.320 107 G CA 0.924 46.080 45.100 0.093 0.000 0.997 107 G HN 0.838 nan 8.290 nan 0.000 0.543 108 S N 1.285 117.021 115.700 0.059 0.000 2.634 108 S HA 0.220 4.690 4.470 0.000 0.000 0.221 108 S C 0.531 175.017 174.600 -0.191 0.000 0.952 108 S CA 0.499 58.658 58.200 -0.069 0.000 0.930 108 S CB 0.029 63.175 63.200 -0.089 0.000 0.780 108 S HN 0.682 nan 8.310 nan 0.000 0.498 109 D N 1.744 122.114 120.400 -0.050 0.000 2.493 109 D HA -0.001 4.639 4.640 0.000 0.000 0.240 109 D C 0.420 176.662 176.300 -0.098 0.000 1.142 109 D CA 0.453 54.436 54.000 -0.029 0.000 0.872 109 D CB 0.420 41.252 40.800 0.054 0.000 1.173 109 D HN 0.192 nan 8.370 nan 0.000 0.467 110 L N 4.108 125.263 121.223 -0.114 0.000 3.014 110 L HA 0.172 4.512 4.340 0.000 0.000 0.263 110 L C 2.075 178.808 176.870 -0.228 0.000 1.207 110 L CA -0.258 54.421 54.840 -0.268 0.000 1.017 110 L CB 0.030 41.811 42.059 -0.463 0.000 1.360 110 L HN 0.412 nan 8.230 nan 0.000 0.560 111 R N 0.842 121.300 120.500 -0.070 0.000 2.193 111 R HA -0.157 4.183 4.340 0.000 0.000 0.229 111 R C 2.205 178.425 176.300 -0.133 0.000 1.110 111 R CA 1.276 57.388 56.100 0.019 0.000 0.988 111 R CB -0.368 30.007 30.300 0.125 0.000 0.871 111 R HN 0.326 nan 8.270 nan 0.000 0.458 112 M N 1.137 120.465 119.600 -0.454 0.000 2.279 112 M HA -0.080 4.400 4.480 0.000 0.000 0.264 112 M C 1.663 177.635 176.300 -0.547 0.000 1.062 112 M CA 1.642 56.455 55.300 -0.813 0.000 1.099 112 M CB -0.846 30.756 32.600 -1.662 0.000 1.394 112 M HN 0.262 nan 8.290 nan 0.000 0.426 113 L N 1.036 121.928 121.223 -0.553 0.000 1.976 113 L HA -0.113 4.227 4.340 0.000 0.000 0.209 113 L C -0.001 176.662 176.870 -0.345 0.000 1.071 113 L CA 1.566 55.986 54.840 -0.700 0.000 0.746 113 L CB -2.745 38.577 42.059 -1.229 0.000 0.890 113 L HN 0.239 nan 8.230 nan 0.000 0.432 114 P HA -0.140 nan 4.420 nan 0.000 0.217 114 P C 2.021 179.384 177.300 0.105 0.000 1.151 114 P CA 1.388 64.611 63.100 0.205 0.000 0.828 114 P CB 0.052 31.943 31.700 0.317 0.000 0.788 115 L N -0.998 120.280 121.223 0.092 0.000 2.042 115 L HA -0.150 4.190 4.340 0.000 0.000 0.210 115 L C 2.775 179.760 176.870 0.191 0.000 1.076 115 L CA 1.287 56.254 54.840 0.212 0.000 0.749 115 L CB -0.970 41.206 42.059 0.195 0.000 0.893 115 L HN -0.097 nan 8.230 nan 0.000 0.432 116 L N -0.734 120.501 121.223 0.021 0.000 2.141 116 L HA -0.205 4.135 4.340 0.000 0.000 0.209 116 L C 2.641 179.513 176.870 0.003 0.000 1.094 116 L CA 0.764 55.609 54.840 0.007 0.000 0.763 116 L CB -0.306 41.690 42.059 -0.105 0.000 0.908 116 L HN 0.294 nan 8.230 nan 0.000 0.437 117 Q N 0.187 119.980 119.800 -0.011 0.000 2.083 117 Q HA -0.156 4.184 4.340 0.000 0.000 0.198 117 Q C 2.136 178.094 176.000 -0.069 0.000 0.969 117 Q CA 1.722 57.516 55.803 -0.015 0.000 0.838 117 Q CB -0.111 28.653 28.738 0.043 0.000 0.900 117 Q HN 0.390 nan 8.270 nan 0.000 0.436 118 M N -1.061 118.477 119.600 -0.104 0.000 2.254 118 M HA 0.037 4.517 4.480 0.000 0.000 0.265 118 M C -0.391 175.504 176.300 -0.675 0.000 1.066 118 M CA 0.736 55.805 55.300 -0.385 0.000 1.123 118 M CB 0.373 32.709 32.600 -0.440 0.000 1.388 118 M HN -0.000 nan 8.290 nan 0.000 0.425 119 F N -0.849 119.095 119.950 -0.010 0.000 2.532 119 F HA 0.336 4.863 4.527 0.000 0.000 0.365 119 F C -1.942 173.823 175.800 -0.059 0.000 1.112 119 F CA -2.379 55.615 58.000 -0.011 0.000 1.082 119 F CB 0.501 39.516 39.000 0.024 0.000 1.319 119 F HN -0.186 nan 8.300 nan 0.000 0.457 120 P HA -0.166 nan 4.420 nan 0.000 0.219 120 P C 0.849 177.938 177.300 -0.351 0.000 1.146 120 P CA 1.567 64.517 63.100 -0.251 0.000 0.808 120 P CB 0.087 31.535 31.700 -0.419 0.000 0.779 121 H N -2.142 116.990 119.070 0.103 0.000 2.542 121 H HA 0.221 4.777 4.556 0.000 0.000 0.283 121 H C 0.514 175.886 175.328 0.073 0.000 1.059 121 H CA -0.721 55.370 56.048 0.073 0.000 1.162 121 H CB -0.102 29.693 29.762 0.055 0.000 1.539 121 H HN 0.123 nan 8.280 nan 0.000 0.543 122 L N 1.807 123.129 121.223 0.166 0.000 2.380 122 L HA 0.476 4.816 4.340 0.000 0.000 0.273 122 L C -0.017 176.921 176.870 0.114 0.000 1.138 122 L CA -0.350 54.567 54.840 0.129 0.000 0.832 122 L CB 0.570 42.728 42.059 0.165 0.000 1.124 122 L HN 0.070 nan 8.230 nan 0.000 0.454 123 A N 5.086 127.959 122.820 0.089 0.000 2.350 123 A HA 0.612 4.932 4.320 0.000 0.000 0.324 123 A C -1.721 175.937 177.584 0.123 0.000 1.118 123 A CA -0.440 51.654 52.037 0.093 0.000 0.783 123 A CB 0.736 19.762 19.000 0.042 0.000 1.236 123 A HN 0.770 nan 8.150 nan 0.000 0.457 124 Y N 1.530 121.846 120.300 0.028 0.000 2.421 124 Y HA 0.554 5.104 4.550 0.000 0.000 0.339 124 Y C -1.201 174.712 175.900 0.022 0.000 0.996 124 Y CA -0.642 57.488 58.100 0.049 0.000 1.046 124 Y CB 2.126 40.669 38.460 0.140 0.000 1.226 124 Y HN 0.507 nan 8.280 nan 0.000 0.445 125 V N 5.305 125.199 119.914 -0.034 0.000 2.444 125 V HA 0.299 4.419 4.120 0.000 0.000 0.294 125 V C -1.021 175.070 176.094 -0.004 0.000 1.022 125 V CA -0.815 61.468 62.300 -0.028 0.000 0.850 125 V CB 1.539 33.327 31.823 -0.059 0.000 0.992 125 V HN 0.679 nan 8.190 nan 0.000 0.426 126 D N 4.331 124.792 120.400 0.102 0.000 2.232 126 D HA 0.637 5.277 4.640 0.000 0.000 0.242 126 D C -0.544 175.790 176.300 0.058 0.000 1.093 126 D CA 0.102 54.196 54.000 0.156 0.000 0.845 126 D CB 1.719 42.683 40.800 0.273 0.000 1.124 126 D HN 0.389 nan 8.370 nan 0.000 0.467 127 I N 2.217 122.810 120.570 0.038 0.000 2.533 127 I HA 0.373 4.543 4.170 0.000 0.000 0.290 127 I C -0.189 175.931 176.117 0.005 0.000 1.056 127 I CA -0.604 60.702 61.300 0.010 0.000 1.057 127 I CB 2.183 40.171 38.000 -0.019 0.000 1.240 127 I HN 0.145 nan 8.210 nan 0.000 0.423 128 D N 3.167 123.568 120.400 0.001 0.000 2.692 128 D HA 0.277 4.917 4.640 0.000 0.000 0.303 128 D C -1.194 175.104 176.300 -0.003 0.000 1.278 128 D CA -0.470 53.520 54.000 -0.017 0.000 0.852 128 D CB 1.666 42.500 40.800 0.057 0.000 1.375 128 D HN 0.228 nan 8.370 nan 0.000 0.453 129 Y N 1.798 122.110 120.300 0.018 0.000 2.683 129 Y HA -0.076 4.475 4.550 0.000 0.000 0.340 129 Y C 2.172 178.077 175.900 0.009 0.000 1.245 129 Y CA 0.534 58.640 58.100 0.009 0.000 1.485 129 Y CB 0.356 38.816 38.460 -0.001 0.000 1.328 129 Y HN 0.362 nan 8.280 nan 0.000 0.603 130 N N 1.602 120.420 118.700 0.197 0.000 2.049 130 N HA -0.299 4.442 4.740 0.000 0.000 0.198 130 N C 1.213 176.774 175.510 0.085 0.000 1.030 130 N CA 2.353 55.465 53.050 0.103 0.000 0.870 130 N CB 0.085 38.617 38.487 0.074 0.000 1.045 130 N HN 0.760 nan 8.380 nan 0.000 0.434 131 E N 0.098 120.345 120.200 0.078 0.000 2.106 131 E HA -0.035 4.316 4.350 0.000 0.000 0.192 131 E C 2.209 178.850 176.600 0.067 0.000 0.984 131 E CA 1.035 57.463 56.400 0.047 0.000 0.806 131 E CB -0.113 29.591 29.700 0.007 0.000 0.750 131 E HN 0.302 nan 8.360 nan 0.000 0.458 132 S N 0.047 115.806 115.700 0.098 0.000 2.357 132 S HA -0.132 4.339 4.470 0.000 0.000 0.221 132 S C 2.274 176.936 174.600 0.104 0.000 1.031 132 S CA 1.180 59.444 58.200 0.107 0.000 0.982 132 S CB -0.359 62.918 63.200 0.129 0.000 0.853 132 S HN 0.339 nan 8.310 nan 0.000 0.458 133 V N 0.892 120.864 119.914 0.096 0.000 2.515 133 V HA -0.068 4.052 4.120 0.000 0.000 0.250 133 V C 2.058 178.184 176.094 0.052 0.000 1.058 133 V CA 1.403 63.752 62.300 0.083 0.000 1.064 133 V CB -0.734 31.133 31.823 0.074 0.000 0.675 133 V HN 0.236 nan 8.190 nan 0.000 0.461 134 E N 0.570 120.791 120.200 0.036 0.000 2.085 134 E HA -0.197 4.153 4.350 0.000 0.000 0.194 134 E C 2.123 178.694 176.600 -0.049 0.000 0.994 134 E CA 1.763 58.162 56.400 -0.001 0.000 0.801 134 E CB -0.372 29.331 29.700 0.005 0.000 0.743 134 E HN 0.615 nan 8.360 nan 0.000 0.453 135 L N 1.700 122.911 121.223 -0.020 0.000 2.027 135 L HA -0.138 4.202 4.340 0.000 0.000 0.206 135 L C 2.331 179.144 176.870 -0.094 0.000 1.074 135 L CA 1.892 56.690 54.840 -0.069 0.000 0.745 135 L CB -0.456 41.632 42.059 0.048 0.000 0.898 135 L HN -0.063 nan 8.230 nan 0.000 0.433 136 K N -0.525 119.896 120.400 0.036 0.000 2.032 136 K HA -0.271 4.049 4.320 0.000 0.000 0.209 136 K C 2.105 178.712 176.600 0.011 0.000 1.048 136 K CA 1.779 58.126 56.287 0.101 0.000 0.927 136 K CB -0.261 32.354 32.500 0.192 0.000 0.712 136 K HN 0.455 nan 8.250 nan 0.000 0.441 137 N N 0.141 118.837 118.700 -0.006 0.000 2.069 137 N HA -0.144 4.596 4.740 0.000 0.000 0.191 137 N C 1.535 176.971 175.510 -0.122 0.000 1.031 137 N CA 2.083 55.118 53.050 -0.023 0.000 0.852 137 N CB -0.246 38.236 38.487 -0.009 0.000 1.018 137 N HN 0.074 nan 8.380 nan 0.000 0.423 138 S N -0.163 115.376 115.700 -0.269 0.000 2.359 138 S HA -0.074 4.396 4.470 0.000 0.000 0.224 138 S C 1.963 176.264 174.600 -0.498 0.000 1.035 138 S CA 1.214 59.094 58.200 -0.533 0.000 1.018 138 S CB -0.337 62.200 63.200 -1.106 0.000 0.876 138 S HN 0.357 nan 8.310 nan 0.000 0.448 139 I N 1.179 121.482 120.570 -0.445 0.000 2.202 139 I HA -0.165 4.005 4.170 0.000 0.000 0.242 139 I C 2.037 178.063 176.117 -0.151 0.000 1.091 139 I CA 1.047 62.167 61.300 -0.300 0.000 1.368 139 I CB -0.355 37.319 38.000 -0.543 0.000 1.058 139 I HN 0.217 nan 8.210 nan 0.000 0.410 140 L N 0.108 121.273 121.223 -0.097 0.000 2.083 140 L HA -0.195 4.145 4.340 0.000 0.000 0.209 140 L C 2.623 179.477 176.870 -0.028 0.000 1.083 140 L CA 1.438 56.256 54.840 -0.036 0.000 0.752 140 L CB -0.506 41.553 42.059 -0.000 0.000 0.899 140 L HN 0.198 nan 8.230 nan 0.000 0.433 141 R N -0.679 119.806 120.500 -0.024 0.000 2.173 141 R HA -0.098 4.242 4.340 0.000 0.000 0.208 141 R C 2.116 178.434 176.300 0.030 0.000 1.035 141 R CA 0.597 56.698 56.100 0.002 0.000 1.004 141 R CB 0.034 30.336 30.300 0.003 0.000 0.917 141 R HN 0.194 nan 8.270 nan 0.000 0.462 142 E N 1.287 121.523 120.200 0.060 0.000 2.112 142 E HA -0.053 4.298 4.350 0.000 0.000 0.190 142 E C 0.338 176.981 176.600 0.072 0.000 0.979 142 E CA 0.645 57.117 56.400 0.120 0.000 0.814 142 E CB 0.066 29.951 29.700 0.308 0.000 0.762 142 E HN 0.024 nan 8.360 nan 0.000 0.460 143 S N 0.203 115.933 115.700 0.051 0.000 2.505 143 S HA 0.022 4.493 4.470 0.000 0.000 0.276 143 S C 0.984 175.608 174.600 0.041 0.000 1.274 143 S CA -0.064 58.162 58.200 0.043 0.000 1.053 143 S CB 0.770 63.996 63.200 0.042 0.000 0.919 143 S HN 0.379 nan 8.310 nan 0.000 0.490 144 E N 3.764 123.990 120.200 0.042 0.000 2.085 144 E HA -0.164 4.186 4.350 0.000 0.000 0.194 144 E C 1.664 178.301 176.600 0.061 0.000 0.994 144 E CA 1.429 57.854 56.400 0.042 0.000 0.801 144 E CB -0.084 29.637 29.700 0.035 0.000 0.743 144 E HN 0.906 nan 8.360 nan 0.000 0.453 145 I N 0.451 121.078 120.570 0.095 0.000 2.439 145 I HA -0.215 3.955 4.170 0.000 0.000 0.251 145 I C 1.963 178.189 176.117 0.183 0.000 1.139 145 I CA 0.591 61.992 61.300 0.168 0.000 1.438 145 I CB 0.135 38.255 38.000 0.200 0.000 1.085 145 I HN 0.203 nan 8.210 nan 0.000 0.427 146 L N 0.095 121.371 121.223 0.088 0.000 2.072 146 L HA -0.152 4.188 4.340 0.000 0.000 0.205 146 L C 2.721 179.534 176.870 -0.095 0.000 1.079 146 L CA 1.003 55.801 54.840 -0.069 0.000 0.752 146 L CB -0.686 41.344 42.059 -0.047 0.000 0.906 146 L HN 0.132 nan 8.230 nan 0.000 0.436 147 R N 0.330 120.813 120.500 -0.028 0.000 2.094 147 R HA -0.198 4.142 4.340 0.000 0.000 0.239 147 R C 2.283 178.565 176.300 -0.030 0.000 1.137 147 R CA 1.762 57.847 56.100 -0.026 0.000 0.943 147 R CB -0.543 29.759 30.300 0.003 0.000 0.850 147 R HN 0.331 nan 8.270 nan 0.000 0.433 148 I N 0.657 121.230 120.570 0.005 0.000 2.286 148 I HA -0.285 3.885 4.170 0.000 0.000 0.248 148 I C 2.593 178.710 176.117 -0.001 0.000 1.115 148 I CA 1.508 62.822 61.300 0.022 0.000 1.392 148 I CB -0.340 37.700 38.000 0.067 0.000 1.065 148 I HN 0.265 nan 8.210 nan 0.000 0.418 149 S N 0.810 116.487 115.700 -0.040 0.000 2.419 149 S HA -0.093 4.377 4.470 0.000 0.000 0.233 149 S C 1.695 176.148 174.600 -0.245 0.000 1.016 149 S CA 0.996 59.096 58.200 -0.166 0.000 0.974 149 S CB -0.378 62.463 63.200 -0.598 0.000 0.786 149 S HN 0.492 nan 8.310 nan 0.000 0.492 150 L N 0.377 121.473 121.223 -0.212 0.000 2.766 150 L HA 0.411 4.751 4.340 0.000 0.000 0.242 150 L C 1.376 178.198 176.870 -0.079 0.000 1.136 150 L CA 0.170 54.896 54.840 -0.190 0.000 0.933 150 L CB 0.165 42.081 42.059 -0.239 0.000 1.241 150 L HN 0.518 nan 8.230 nan 0.000 0.522 151 G N 1.535 110.303 108.800 -0.054 0.000 2.246 151 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 151 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 151 G C -0.032 174.862 174.900 -0.011 0.000 1.055 151 G CA -0.001 45.085 45.100 -0.023 0.000 0.851 151 G HN 0.224 nan 8.290 nan 0.000 0.500 152 L N 0.785 122.001 121.223 -0.012 0.000 2.357 152 L HA 0.594 4.934 4.340 0.000 0.000 0.273 152 L C 1.326 178.200 176.870 0.006 0.000 1.080 152 L CA -0.436 54.406 54.840 0.002 0.000 0.803 152 L CB 1.525 43.586 42.059 0.003 0.000 1.174 152 L HN 0.415 nan 8.230 nan 0.000 0.443 153 S N 0.808 116.514 115.700 0.010 0.000 2.576 153 S HA 0.165 4.636 4.470 0.000 0.000 0.276 153 S C 0.723 175.332 174.600 0.016 0.000 1.339 153 S CA -0.712 57.496 58.200 0.013 0.000 1.039 153 S CB 1.213 64.421 63.200 0.014 0.000 0.902 153 S HN 0.619 nan 8.310 nan 0.000 0.516 154 K N 0.738 121.150 120.400 0.019 0.000 2.152 154 K HA -0.082 4.238 4.320 0.000 0.000 0.206 154 K C 0.165 176.781 176.600 0.028 0.000 1.048 154 K CA 1.308 57.610 56.287 0.025 0.000 0.933 154 K CB -0.164 32.352 32.500 0.026 0.000 0.721 154 K HN 0.648 nan 8.250 nan 0.000 0.447 155 E N 1.259 121.473 120.200 0.024 0.000 2.349 155 E HA 0.049 4.399 4.350 0.000 0.000 0.265 155 E C -0.791 175.823 176.600 0.023 0.000 1.064 155 E CA -0.219 56.195 56.400 0.024 0.000 0.886 155 E CB 0.626 30.339 29.700 0.021 0.000 1.036 155 E HN -0.023 nan 8.360 nan 0.000 0.413 156 D N 1.600 122.014 120.400 0.024 0.000 2.455 156 D HA 0.020 4.660 4.640 0.000 0.000 0.234 156 D C 0.393 176.708 176.300 0.026 0.000 1.224 156 D CA 0.181 54.195 54.000 0.024 0.000 0.999 156 D CB 0.176 40.989 40.800 0.023 0.000 1.072 156 D HN 0.444 nan 8.370 nan 0.000 0.514 157 T N -1.873 112.697 114.554 0.026 0.000 3.086 157 T HA 0.349 4.699 4.350 0.000 0.000 0.250 157 T C 0.838 175.558 174.700 0.033 0.000 1.074 157 T CA -0.536 61.580 62.100 0.026 0.000 0.988 157 T CB 0.411 69.291 68.868 0.020 0.000 0.988 157 T HN 0.230 nan 8.240 nan 0.000 0.530 158 A N 1.325 124.170 122.820 0.043 0.000 2.316 158 A HA 0.671 4.991 4.320 0.000 0.000 0.284 158 A C -0.052 177.580 177.584 0.080 0.000 1.115 158 A CA -0.735 51.342 52.037 0.067 0.000 0.812 158 A CB 0.570 19.622 19.000 0.086 0.000 1.064 158 A HN 0.431 nan 8.150 nan 0.000 0.489 159 K N 0.845 121.307 120.400 0.104 0.000 2.123 159 K HA 0.446 4.766 4.320 0.000 0.000 0.259 159 K C 0.280 176.938 176.600 0.098 0.000 0.960 159 K CA -0.313 56.025 56.287 0.085 0.000 0.872 159 K CB 1.570 34.114 32.500 0.073 0.000 1.079 159 K HN 0.649 nan 8.250 nan 0.000 0.440 160 S N 2.508 118.228 115.700 0.033 0.000 2.561 160 S HA -0.010 4.460 4.470 0.000 0.000 0.294 160 S C -1.507 173.049 174.600 -0.074 0.000 1.294 160 S CA -0.772 57.407 58.200 -0.035 0.000 1.055 160 S CB 0.271 63.447 63.200 -0.041 0.000 0.819 160 S HN 0.472 nan 8.310 nan 0.000 0.503 161 P HA 0.269 nan 4.420 nan 0.000 0.263 161 P C -0.706 176.271 177.300 -0.540 0.000 1.448 161 P CA -0.006 62.842 63.100 -0.420 0.000 0.983 161 P CB -0.072 31.312 31.700 -0.527 0.000 1.481 162 F N -0.661 119.275 119.950 -0.023 0.000 2.470 162 F HA 0.354 4.881 4.527 0.000 0.000 0.329 162 F C 1.832 177.615 175.800 -0.028 0.000 1.072 162 F CA -0.975 57.003 58.000 -0.037 0.000 0.989 162 F CB 1.647 40.616 39.000 -0.052 0.000 1.193 162 F HN -0.359 nan 8.300 nan 0.000 0.481 163 L N 1.399 122.719 121.223 0.161 0.000 2.298 163 L HA 0.291 4.632 4.340 0.000 0.000 0.209 163 L C 0.033 176.951 176.870 0.080 0.000 1.084 163 L CA 0.803 55.698 54.840 0.092 0.000 0.816 163 L CB 0.193 42.287 42.059 0.058 0.000 0.967 163 L HN 0.441 nan 8.230 nan 0.000 0.460 164 I N -0.492 120.116 120.570 0.063 0.000 2.545 164 I HA 0.235 4.405 4.170 0.000 0.000 0.292 164 I C -1.128 174.915 176.117 -0.123 0.000 1.040 164 I CA -0.341 60.960 61.300 0.001 0.000 1.068 164 I CB 2.362 40.386 38.000 0.040 0.000 1.251 164 I HN -0.172 nan 8.210 nan 0.000 0.424 165 D N 5.262 125.572 120.400 -0.150 0.000 2.621 165 D HA 0.146 4.786 4.640 0.000 0.000 0.274 165 D C -0.833 175.356 176.300 -0.184 0.000 1.215 165 D CA -0.097 53.701 54.000 -0.335 0.000 0.810 165 D CB 0.687 41.266 40.800 -0.367 0.000 1.248 165 D HN 0.241 nan 8.370 nan 0.000 0.517 166 Q N 1.231 120.959 119.800 -0.120 0.000 2.965 166 Q HA 0.475 4.816 4.340 0.000 0.000 0.288 166 Q C 0.818 176.809 176.000 -0.015 0.000 0.974 166 Q CA 0.015 55.799 55.803 -0.033 0.000 0.849 166 Q CB 0.956 29.712 28.738 0.030 0.000 1.280 166 Q HN 0.660 nan 8.270 nan 0.000 0.441 167 G N 2.059 110.828 108.800 -0.052 0.000 5.347 167 G HA2 -0.350 3.610 3.960 0.000 0.000 0.299 167 G HA3 -0.350 3.610 3.960 0.000 0.000 0.299 167 G C 0.776 175.667 174.900 -0.016 0.000 1.492 167 G CA 0.167 45.250 45.100 -0.028 0.000 0.991 167 G HN 0.469 nan 8.290 nan 0.000 0.749 168 R N -0.461 120.054 120.500 0.024 0.000 2.472 168 R HA 0.395 4.735 4.340 0.000 0.000 0.279 168 R C -0.392 175.987 176.300 0.132 0.000 0.953 168 R CA -0.001 56.133 56.100 0.057 0.000 1.088 168 R CB 0.815 31.150 30.300 0.058 0.000 1.197 168 R HN 0.421 nan 8.270 nan 0.000 0.536 169 Y N 0.902 121.175 120.300 -0.045 0.000 2.373 169 Y HA 0.407 4.957 4.550 0.000 0.000 0.336 169 Y C -1.369 174.491 175.900 -0.067 0.000 0.979 169 Y CA -1.152 56.931 58.100 -0.029 0.000 1.080 169 Y CB 1.274 39.691 38.460 -0.072 0.000 1.190 169 Y HN -0.281 nan 8.280 nan 0.000 0.446 170 K N 5.701 125.667 120.400 -0.723 0.000 2.371 170 K HA 0.627 4.948 4.320 0.000 0.000 0.251 170 K C -2.074 174.075 176.600 -0.752 0.000 0.934 170 K CA -1.154 54.730 56.287 -0.671 0.000 0.798 170 K CB 2.614 34.862 32.500 -0.421 0.000 1.204 170 K HN 0.543 nan 8.250 nan 0.000 0.427 171 L N 2.013 122.989 121.223 -0.412 0.000 2.376 171 L HA 0.709 5.050 4.340 0.000 0.000 0.275 171 L C -1.583 175.328 176.870 0.069 0.000 0.987 171 L CA -0.188 54.560 54.840 -0.153 0.000 0.828 171 L CB 1.544 43.566 42.059 -0.061 0.000 1.249 171 L HN 0.784 nan 8.230 nan 0.000 0.409 172 A N 4.136 127.000 122.820 0.073 0.000 2.449 172 A HA 0.921 5.241 4.320 0.000 0.000 0.302 172 A C -0.693 176.893 177.584 0.004 0.000 1.048 172 A CA -0.222 51.840 52.037 0.043 0.000 0.708 172 A CB 1.399 20.406 19.000 0.012 0.000 1.274 172 A HN 1.103 nan 8.150 nan 0.000 0.410 173 A N 0.348 123.159 122.820 -0.015 0.000 2.401 173 A HA 0.587 4.907 4.320 0.000 0.000 0.259 173 A C -0.041 177.526 177.584 -0.028 0.000 1.103 173 A CA -0.021 52.016 52.037 -0.001 0.000 0.789 173 A CB -0.152 18.855 19.000 0.011 0.000 1.035 173 A HN 2.031 nan 8.150 nan 0.000 0.491 174 C N 1.964 121.249 119.300 -0.025 0.000 3.181 174 C HA 0.491 4.952 4.460 0.000 0.000 0.362 174 C C -1.552 173.383 174.990 -0.092 0.000 1.125 174 C CA -0.732 58.258 59.018 -0.047 0.000 1.265 174 C CB 1.568 29.273 27.740 -0.059 0.000 1.632 174 C HN 0.961 nan 8.230 nan 0.000 0.525 175 D N 3.516 123.884 120.400 -0.053 0.000 2.396 175 D HA 0.304 4.945 4.640 0.000 0.000 0.225 175 D C 0.869 177.109 176.300 -0.100 0.000 1.121 175 D CA -0.128 53.809 54.000 -0.105 0.000 0.853 175 D CB 0.756 41.611 40.800 0.091 0.000 1.043 175 D HN 0.611 nan 8.370 nan 0.000 0.500 176 L N 3.216 124.338 121.223 -0.169 0.000 2.551 176 L HA 0.006 4.346 4.340 0.000 0.000 0.228 176 L C 1.421 178.279 176.870 -0.019 0.000 1.153 176 L CA 0.380 55.175 54.840 -0.075 0.000 0.851 176 L CB -0.306 41.710 42.059 -0.072 0.000 0.959 176 L HN 0.362 nan 8.230 nan 0.000 0.451 177 N N -0.752 117.944 118.700 -0.007 0.000 2.515 177 N HA -0.094 4.647 4.740 0.000 0.000 0.185 177 N C 0.359 175.889 175.510 0.034 0.000 1.109 177 N CA 0.178 53.252 53.050 0.040 0.000 0.903 177 N CB 0.207 38.745 38.487 0.085 0.000 0.969 177 N HN 0.149 nan 8.380 nan 0.000 0.450 178 D N 0.682 121.093 120.400 0.019 0.000 2.472 178 D HA 0.092 4.733 4.640 0.000 0.000 0.234 178 D C 0.563 176.865 176.300 0.004 0.000 1.088 178 D CA -0.437 53.572 54.000 0.015 0.000 0.882 178 D CB 0.851 41.662 40.800 0.018 0.000 1.037 178 D HN -0.047 nan 8.370 nan 0.000 0.520 179 I N 2.897 123.468 120.570 0.002 0.000 2.394 179 I HA -0.194 3.976 4.170 0.000 0.000 0.251 179 I C 1.984 178.095 176.117 -0.009 0.000 1.136 179 I CA 1.457 62.755 61.300 -0.003 0.000 1.425 179 I CB 0.101 38.097 38.000 -0.007 0.000 1.079 179 I HN 0.324 nan 8.210 nan 0.000 0.425 180 T N -0.144 114.404 114.554 -0.010 0.000 2.737 180 T HA -0.207 4.143 4.350 0.000 0.000 0.265 180 T C 1.854 176.544 174.700 -0.017 0.000 1.038 180 T CA 1.611 63.703 62.100 -0.014 0.000 1.144 180 T CB -0.225 68.636 68.868 -0.012 0.000 0.866 180 T HN 0.443 nan 8.240 nan 0.000 0.434 181 E N 0.292 120.483 120.200 -0.015 0.000 2.058 181 E HA -0.166 4.184 4.350 0.000 0.000 0.194 181 E C 2.225 178.809 176.600 -0.027 0.000 0.997 181 E CA 1.465 57.852 56.400 -0.022 0.000 0.801 181 E CB -0.051 29.639 29.700 -0.017 0.000 0.746 181 E HN 0.398 nan 8.360 nan 0.000 0.450 182 T N -0.007 114.536 114.554 -0.019 0.000 2.708 182 T HA -0.174 4.176 4.350 0.000 0.000 0.266 182 T C 2.064 176.758 174.700 -0.009 0.000 1.037 182 T CA 2.119 64.212 62.100 -0.013 0.000 1.146 182 T CB -0.613 68.255 68.868 -0.000 0.000 0.865 182 T HN 0.449 nan 8.240 nan 0.000 0.435 183 T N 0.882 115.427 114.554 -0.014 0.000 2.867 183 T HA -0.025 4.325 4.350 0.000 0.000 0.268 183 T C 2.010 176.696 174.700 -0.023 0.000 1.057 183 T CA 0.673 62.759 62.100 -0.023 0.000 1.136 183 T CB -0.269 68.579 68.868 -0.033 0.000 0.874 183 T HN 0.301 nan 8.240 nan 0.000 0.466 184 R N 0.226 120.710 120.500 -0.026 0.000 2.096 184 R HA 0.099 4.439 4.340 0.000 0.000 0.235 184 R C 2.398 178.676 176.300 -0.036 0.000 1.127 184 R CA 1.189 57.272 56.100 -0.030 0.000 0.968 184 R CB -0.577 29.702 30.300 -0.035 0.000 0.861 184 R HN 0.306 nan 8.270 nan 0.000 0.440 185 L N 0.995 122.193 121.223 -0.043 0.000 2.005 185 L HA -0.106 4.234 4.340 0.000 0.000 0.207 185 L C 1.863 178.738 176.870 0.009 0.000 1.072 185 L CA 1.675 56.481 54.840 -0.057 0.000 0.744 185 L CB -0.490 41.530 42.059 -0.066 0.000 0.895 185 L HN 0.127 nan 8.230 nan 0.000 0.433 186 L N -0.423 120.820 121.223 0.033 0.000 2.127 186 L HA -0.212 4.129 4.340 0.000 0.000 0.211 186 L C 2.063 178.984 176.870 0.085 0.000 1.089 186 L CA 1.130 56.024 54.840 0.089 0.000 0.757 186 L CB -0.800 41.319 42.059 0.101 0.000 0.899 186 L HN 0.309 nan 8.230 nan 0.000 0.434 187 D N -0.392 120.030 120.400 0.037 0.000 2.264 187 D HA -0.106 4.535 4.640 0.000 0.000 0.208 187 D C 1.828 178.165 176.300 0.062 0.000 0.966 187 D CA 1.300 55.319 54.000 0.032 0.000 0.864 187 D CB 0.189 40.992 40.800 0.004 0.000 0.933 187 D HN 0.360 nan 8.370 nan 0.000 0.499 188 V N -1.486 118.477 119.914 0.082 0.000 3.483 188 V HA 0.176 4.296 4.120 0.000 0.000 0.301 188 V C 1.316 177.550 176.094 0.233 0.000 1.389 188 V CA 0.098 62.478 62.300 0.133 0.000 1.101 188 V CB -0.439 31.453 31.823 0.115 0.000 0.971 188 V HN 0.324 nan 8.190 nan 0.000 0.434 189 C N -1.223 118.199 119.300 0.204 0.000 3.772 189 C HA 0.673 5.133 4.460 0.000 0.000 0.293 189 C C 0.765 175.827 174.990 0.119 0.000 1.659 189 C CA 0.427 59.559 59.018 0.190 0.000 1.810 189 C CB -0.966 26.949 27.740 0.292 0.000 3.059 189 C HN 0.697 nan 8.230 nan 0.000 0.617 190 T N -1.892 112.749 114.554 0.145 0.000 2.843 190 T HA 0.611 4.961 4.350 0.000 0.000 0.302 190 T C -1.619 173.197 174.700 0.193 0.000 1.232 190 T CA -0.358 61.847 62.100 0.176 0.000 1.009 190 T CB 1.932 70.992 68.868 0.320 0.000 1.254 190 T HN 0.343 nan 8.240 nan 0.000 0.504 191 K N 0.734 121.258 120.400 0.207 0.000 2.316 191 K HA 0.428 4.748 4.320 0.000 0.000 0.251 191 K C 1.050 177.822 176.600 0.287 0.000 0.934 191 K CA -0.998 55.400 56.287 0.183 0.000 0.802 191 K CB 2.854 35.422 32.500 0.112 0.000 1.171 191 K HN 0.766 nan 8.250 nan 0.000 0.426 192 R N 2.215 122.835 120.500 0.201 0.000 2.119 192 R HA -0.214 4.126 4.340 0.000 0.000 0.246 192 R C 1.649 178.106 176.300 0.261 0.000 1.146 192 R CA 2.381 58.604 56.100 0.205 0.000 0.962 192 R CB 0.156 30.500 30.300 0.073 0.000 0.863 192 R HN 0.761 nan 8.270 nan 0.000 0.442 193 E N 0.353 120.655 120.200 0.170 0.000 2.442 193 E HA -0.039 4.311 4.350 0.000 0.000 0.195 193 E C 0.211 176.870 176.600 0.098 0.000 1.030 193 E CA 0.155 56.632 56.400 0.128 0.000 0.869 193 E CB 0.048 29.804 29.700 0.093 0.000 0.857 193 E HN 0.402 nan 8.360 nan 0.000 0.505 194 I N 3.167 123.791 120.570 0.089 0.000 2.441 194 I HA 0.166 4.336 4.170 0.000 0.000 0.287 194 I C -2.171 173.918 176.117 -0.047 0.000 1.049 194 I CA -2.480 58.831 61.300 0.018 0.000 1.381 194 I CB 0.840 38.843 38.000 0.005 0.000 1.409 194 I HN -0.170 nan 8.210 nan 0.000 0.523 195 P HA 0.005 nan 4.420 nan 0.000 0.262 195 P C -0.902 176.272 177.300 -0.210 0.000 1.182 195 P CA 0.341 63.309 63.100 -0.220 0.000 0.761 195 P CB 0.385 31.928 31.700 -0.263 0.000 0.795 196 T N 4.381 118.706 114.554 -0.381 0.000 2.848 196 T HA 0.533 4.883 4.350 0.000 0.000 0.285 196 T C 0.015 174.299 174.700 -0.692 0.000 0.995 196 T CA -0.391 61.379 62.100 -0.551 0.000 0.970 196 T CB 0.645 69.010 68.868 -0.837 0.000 0.976 196 T HN 0.157 nan 8.240 nan 0.000 0.441 197 I N 2.944 123.129 120.570 -0.642 0.000 2.336 197 I HA 0.453 4.623 4.170 0.000 0.000 0.292 197 I C -0.396 175.393 176.117 -0.547 0.000 0.991 197 I CA -0.994 59.908 61.300 -0.663 0.000 1.227 197 I CB 1.584 39.234 38.000 -0.584 0.000 1.366 197 I HN 0.239 nan 8.210 nan 0.000 0.466 198 V N 7.603 127.198 119.914 -0.531 0.000 2.398 198 V HA 0.457 4.578 4.120 0.000 0.000 0.286 198 V C 0.021 175.729 176.094 -0.642 0.000 1.026 198 V CA -0.465 61.427 62.300 -0.680 0.000 0.868 198 V CB 1.789 32.993 31.823 -1.032 0.000 0.982 198 V HN 0.475 nan 8.190 nan 0.000 0.443 199 I N 4.293 124.582 120.570 -0.469 0.000 2.406 199 I HA 0.486 4.656 4.170 0.000 0.000 0.290 199 I C -0.099 175.958 176.117 -0.100 0.000 0.999 199 I CA -0.174 60.991 61.300 -0.226 0.000 1.124 199 I CB 2.138 40.051 38.000 -0.145 0.000 1.289 199 I HN 0.691 nan 8.210 nan 0.000 0.441 200 S N 3.967 119.743 115.700 0.127 0.000 2.539 200 S HA 0.353 4.823 4.470 0.000 0.000 0.235 200 S C -0.677 174.102 174.600 0.298 0.000 1.326 200 S CA -0.782 57.585 58.200 0.278 0.000 1.183 200 S CB 0.863 64.389 63.200 0.544 0.000 1.073 200 S HN 0.684 nan 8.310 nan 0.000 0.480 201 E N 1.979 122.316 120.200 0.227 0.000 2.055 201 E HA 0.374 4.724 4.350 0.000 0.000 0.274 201 E C -0.403 176.374 176.600 0.294 0.000 0.949 201 E CA -0.605 55.950 56.400 0.258 0.000 0.775 201 E CB 0.296 30.075 29.700 0.132 0.000 1.097 201 E HN 0.862 nan 8.360 nan 0.000 0.404 202 C N 3.963 123.486 119.300 0.372 0.000 4.235 202 C HA -0.188 4.272 4.460 0.000 0.000 0.301 202 C C 1.061 176.249 174.990 0.330 0.000 1.409 202 C CA 0.594 59.809 59.018 0.328 0.000 2.024 202 C CB -2.722 25.244 27.740 0.377 0.000 1.286 202 C HN 0.855 nan 8.230 nan 0.000 0.746 203 L N -0.403 120.994 121.223 0.290 0.000 2.453 203 L HA 0.327 4.667 4.340 0.000 0.000 0.190 203 L C 2.093 179.111 176.870 0.246 0.000 1.093 203 L CA 1.052 56.071 54.840 0.297 0.000 0.834 203 L CB -0.452 41.750 42.059 0.238 0.000 1.090 203 L HN 0.361 nan 8.230 nan 0.000 0.489 204 L N 0.576 121.930 121.223 0.218 0.000 2.191 204 L HA -0.223 4.117 4.340 0.000 0.000 0.212 204 L C 2.813 179.721 176.870 0.063 0.000 1.103 204 L CA 1.193 56.125 54.840 0.152 0.000 0.769 204 L CB -1.055 41.108 42.059 0.174 0.000 0.908 204 L HN 0.644 nan 8.230 nan 0.000 0.438 205 C N -1.982 117.305 119.300 -0.021 0.000 2.409 205 C HA -0.183 4.277 4.460 0.000 0.000 0.284 205 C C 2.223 177.037 174.990 -0.292 0.000 1.354 205 C CA 0.005 58.912 59.018 -0.186 0.000 1.787 205 C CB -1.765 25.777 27.740 -0.331 0.000 1.900 205 C HN 0.474 nan 8.230 nan 0.000 0.520 206 Y N 0.310 120.650 120.300 0.067 0.000 2.466 206 Y HA 0.414 4.964 4.550 0.000 0.000 0.272 206 Y C 1.455 177.330 175.900 -0.042 0.000 1.169 206 Y CA -0.261 57.852 58.100 0.022 0.000 1.285 206 Y CB -0.279 38.217 38.460 0.060 0.000 1.078 206 Y HN 0.295 nan 8.280 nan 0.000 0.523 207 M N -1.018 118.611 119.600 0.048 0.000 2.537 207 M HA 0.290 4.770 4.480 0.000 0.000 0.324 207 M C -0.548 175.699 176.300 -0.089 0.000 1.187 207 M CA -0.684 54.612 55.300 -0.007 0.000 0.993 207 M CB 1.248 33.883 32.600 0.058 0.000 1.666 207 M HN 0.112 nan 8.290 nan 0.000 0.461 208 H N 0.512 119.622 119.070 0.067 0.000 2.679 208 H HA 0.034 4.590 4.556 0.000 0.000 0.369 208 H C 0.928 176.272 175.328 0.027 0.000 1.178 208 H CA 0.299 56.373 56.048 0.043 0.000 1.419 208 H CB 0.600 30.382 29.762 0.033 0.000 1.458 208 H HN 0.668 nan 8.280 nan 0.000 0.605 209 N N 1.890 120.685 118.700 0.158 0.000 2.166 209 N HA -0.236 4.504 4.740 0.000 0.000 0.186 209 N C 1.147 176.675 175.510 0.031 0.000 1.019 209 N CA 1.053 54.155 53.050 0.086 0.000 0.856 209 N CB 0.039 38.576 38.487 0.084 0.000 0.993 209 N HN 0.604 nan 8.380 nan 0.000 0.426 210 N N 0.226 118.950 118.700 0.040 0.000 2.104 210 N HA -0.159 4.582 4.740 0.000 0.000 0.190 210 N C 1.125 176.633 175.510 -0.003 0.000 1.024 210 N CA 1.186 54.238 53.050 0.002 0.000 0.853 210 N CB 0.033 38.520 38.487 0.000 0.000 1.008 210 N HN 0.286 nan 8.380 nan 0.000 0.424 211 E N 0.337 120.559 120.200 0.037 0.000 2.072 211 E HA -0.092 4.258 4.350 0.000 0.000 0.190 211 E C 2.205 178.805 176.600 -0.001 0.000 0.982 211 E CA 1.037 57.456 56.400 0.032 0.000 0.803 211 E CB -0.309 29.438 29.700 0.078 0.000 0.755 211 E HN 0.364 nan 8.360 nan 0.000 0.453 212 S N 0.154 115.844 115.700 -0.018 0.000 2.383 212 S HA -0.205 4.265 4.470 0.000 0.000 0.227 212 S C 2.090 176.575 174.600 -0.193 0.000 1.026 212 S CA 1.196 59.347 58.200 -0.081 0.000 0.981 212 S CB -0.246 62.892 63.200 -0.103 0.000 0.818 212 S HN 0.080 nan 8.310 nan 0.000 0.472 213 Q N 0.872 120.556 119.800 -0.194 0.000 2.123 213 Q HA 0.126 4.466 4.340 0.000 0.000 0.199 213 Q C 2.023 177.894 176.000 -0.215 0.000 0.966 213 Q CA 1.120 56.759 55.803 -0.274 0.000 0.845 213 Q CB -0.664 27.947 28.738 -0.212 0.000 0.907 213 Q HN 0.528 nan 8.270 nan 0.000 0.439 214 L N -0.260 120.889 121.223 -0.124 0.000 2.141 214 L HA -0.064 4.276 4.340 0.000 0.000 0.209 214 L C 1.916 178.747 176.870 -0.064 0.000 1.094 214 L CA 1.363 56.151 54.840 -0.088 0.000 0.763 214 L CB -0.705 41.323 42.059 -0.050 0.000 0.908 214 L HN 0.404 nan 8.230 nan 0.000 0.437 215 L N -0.676 120.524 121.223 -0.039 0.000 2.027 215 L HA -0.159 4.181 4.340 0.000 0.000 0.206 215 L C 2.326 179.263 176.870 0.111 0.000 1.074 215 L CA 1.796 56.669 54.840 0.056 0.000 0.745 215 L CB -0.441 41.679 42.059 0.102 0.000 0.898 215 L HN 0.267 nan 8.230 nan 0.000 0.433 216 I N -0.271 120.234 120.570 -0.109 0.000 2.142 216 I HA -0.313 3.857 4.170 0.000 0.000 0.240 216 I C 2.086 178.065 176.117 -0.229 0.000 1.078 216 I CA 1.360 62.433 61.300 -0.379 0.000 1.343 216 I CB -0.545 36.860 38.000 -0.991 0.000 1.046 216 I HN 0.352 nan 8.210 nan 0.000 0.405 217 N N 0.356 118.906 118.700 -0.249 0.000 2.120 217 N HA -0.142 4.598 4.740 0.000 0.000 0.188 217 N C 1.834 177.275 175.510 -0.115 0.000 1.024 217 N CA 1.802 54.731 53.050 -0.201 0.000 0.852 217 N CB -0.729 37.652 38.487 -0.177 0.000 1.003 217 N HN 0.308 nan 8.380 nan 0.000 0.424 218 T N 1.246 115.765 114.554 -0.059 0.000 2.737 218 T HA 0.081 4.431 4.350 0.000 0.000 0.265 218 T C 2.077 176.773 174.700 -0.007 0.000 1.038 218 T CA 0.589 62.668 62.100 -0.036 0.000 1.144 218 T CB -0.113 68.743 68.868 -0.020 0.000 0.866 218 T HN 0.155 nan 8.240 nan 0.000 0.434 219 I N 0.658 121.291 120.570 0.105 0.000 2.353 219 I HA -0.101 4.070 4.170 0.000 0.000 0.248 219 I C 2.495 178.765 176.117 0.255 0.000 1.119 219 I CA 1.066 62.499 61.300 0.222 0.000 1.417 219 I CB -0.273 37.952 38.000 0.374 0.000 1.078 219 I HN 0.240 nan 8.210 nan 0.000 0.421 220 M N -0.343 119.295 119.600 0.062 0.000 2.229 220 M HA -0.167 4.313 4.480 0.000 0.000 0.264 220 M C 2.407 178.573 176.300 -0.222 0.000 1.063 220 M CA 1.448 56.513 55.300 -0.392 0.000 1.114 220 M CB -0.372 31.753 32.600 -0.792 0.000 1.387 220 M HN 0.129 nan 8.290 nan 0.000 0.420 221 S N 0.213 115.837 115.700 -0.125 0.000 2.423 221 S HA -0.114 4.356 4.470 0.000 0.000 0.231 221 S C 1.794 176.367 174.600 -0.045 0.000 1.014 221 S CA 1.064 59.221 58.200 -0.071 0.000 0.965 221 S CB -0.153 63.000 63.200 -0.079 0.000 0.785 221 S HN 0.403 nan 8.310 nan 0.000 0.495 222 K N -0.192 120.133 120.400 -0.125 0.000 2.228 222 K HA 0.041 4.361 4.320 0.000 0.000 0.202 222 K C -0.731 175.601 176.600 -0.446 0.000 1.051 222 K CA 0.658 56.725 56.287 -0.367 0.000 0.960 222 K CB 0.123 32.223 32.500 -0.666 0.000 0.743 222 K HN 0.183 nan 8.250 nan 0.000 0.458 223 F N 0.092 120.197 119.950 0.259 0.000 2.482 223 F HA 0.279 4.806 4.527 0.000 0.000 0.331 223 F C 1.162 177.198 175.800 0.394 0.000 1.115 223 F CA -0.868 57.304 58.000 0.286 0.000 0.955 223 F CB 2.075 41.247 39.000 0.287 0.000 1.136 223 F HN -0.188 nan 8.300 nan 0.000 0.452 224 S N 0.098 116.041 115.700 0.405 0.000 2.368 224 S HA -0.187 4.283 4.470 0.000 0.000 0.225 224 S C 0.311 175.047 174.600 0.227 0.000 1.030 224 S CA 1.189 59.577 58.200 0.314 0.000 0.999 224 S CB -0.372 62.950 63.200 0.204 0.000 0.844 224 S HN 0.677 nan 8.310 nan 0.000 0.459 225 H N -0.632 118.359 119.070 -0.131 0.000 3.013 225 H HA 0.530 5.087 4.556 0.000 0.000 0.326 225 H C -0.546 174.430 175.328 -0.586 0.000 0.973 225 H CA -0.566 55.172 56.048 -0.516 0.000 1.369 225 H CB 0.669 30.004 29.762 -0.712 0.000 1.598 225 H HN 0.321 nan 8.280 nan 0.000 0.518 226 G N 3.297 111.432 108.800 -1.108 0.000 2.672 226 G HA2 0.468 4.428 3.960 0.000 0.000 0.292 226 G HA3 0.468 4.428 3.960 0.000 0.000 0.292 226 G C -2.191 171.871 174.900 -1.397 0.000 1.375 226 G CA -0.797 43.380 45.100 -1.538 0.000 0.890 226 G HN 0.481 nan 8.290 nan 0.000 0.476 227 L N 0.331 120.931 121.223 -1.040 0.000 2.439 227 L HA 0.744 5.084 4.340 0.000 0.000 0.270 227 L C -1.747 174.990 176.870 -0.222 0.000 0.972 227 L CA -1.029 53.461 54.840 -0.585 0.000 0.836 227 L CB 1.775 43.319 42.059 -0.857 0.000 1.255 227 L HN 0.623 nan 8.230 nan 0.000 0.404 228 W N 7.691 128.987 121.300 -0.007 0.000 2.376 228 W HA 0.555 5.215 4.660 0.000 0.000 0.312 228 W C -1.356 175.072 176.519 -0.151 0.000 1.060 228 W CA -1.137 56.225 57.345 0.028 0.000 1.221 228 W CB 1.472 31.055 29.460 0.205 0.000 1.281 228 W HN 0.445 nan 8.180 nan 0.000 0.456 229 I N 5.369 126.032 120.570 0.154 0.000 2.355 229 I HA 0.133 4.303 4.170 0.000 0.000 0.288 229 I C 0.236 176.494 176.117 0.236 0.000 0.999 229 I CA -0.270 61.089 61.300 0.099 0.000 1.163 229 I CB 1.545 39.539 38.000 -0.010 0.000 1.316 229 I HN 0.147 nan 8.210 nan 0.000 0.454 230 S N 5.977 121.783 115.700 0.177 0.000 2.513 230 S HA 0.602 5.072 4.470 0.000 0.000 0.299 230 S C -1.412 173.310 174.600 0.203 0.000 1.087 230 S CA -0.420 57.936 58.200 0.260 0.000 1.012 230 S CB 1.094 64.429 63.200 0.226 0.000 1.044 230 S HN 0.446 nan 8.310 nan 0.000 0.485 231 Y N 3.145 123.515 120.300 0.117 0.000 2.442 231 Y HA 0.682 5.232 4.550 0.000 0.000 0.344 231 Y C -0.970 174.986 175.900 0.093 0.000 0.976 231 Y CA -0.455 57.678 58.100 0.055 0.000 1.040 231 Y CB 1.504 40.008 38.460 0.073 0.000 1.228 231 Y HN 0.648 nan 8.280 nan 0.000 0.451 232 D N 5.290 125.409 120.400 -0.468 0.000 2.710 232 D HA 0.268 4.908 4.640 0.000 0.000 0.276 232 D C -3.048 172.975 176.300 -0.462 0.000 1.267 232 D CA -1.038 52.802 54.000 -0.268 0.000 0.772 232 D CB 2.655 43.423 40.800 -0.054 0.000 1.299 232 D HN 0.215 nan 8.370 nan 0.000 0.421 233 P HA 0.499 nan 4.420 nan 0.000 0.278 233 P C -0.604 176.496 177.300 -0.334 0.000 1.258 233 P CA -0.501 62.233 63.100 -0.610 0.000 0.811 233 P CB 0.853 32.268 31.700 -0.474 0.000 1.063 234 I N -3.624 116.754 120.570 -0.320 0.000 2.689 234 I HA 0.643 4.813 4.170 0.000 0.000 0.299 234 I C 1.212 177.314 176.117 -0.024 0.000 1.059 234 I CA -0.986 60.236 61.300 -0.130 0.000 1.055 234 I CB 1.877 39.779 38.000 -0.164 0.000 1.243 234 I HN 0.352 nan 8.210 nan 0.000 0.425 235 G N 3.074 111.917 108.800 0.073 0.000 2.432 235 G HA2 0.343 4.303 3.960 0.000 0.000 0.219 235 G HA3 0.343 4.303 3.960 0.000 0.000 0.219 235 G C 0.822 175.843 174.900 0.202 0.000 1.135 235 G CA 0.566 45.774 45.100 0.179 0.000 0.767 235 G HN 1.617 nan 8.290 nan 0.000 0.550 236 G N -1.466 107.333 108.800 -0.000 0.000 2.911 236 G HA2 0.226 4.186 3.960 0.000 0.000 0.686 236 G HA3 0.226 4.186 3.960 0.000 0.000 0.686 236 G C 0.490 175.370 174.900 -0.035 0.000 1.136 236 G CA 0.377 45.412 45.100 -0.107 0.000 0.764 236 G HN 1.106 nan 8.290 nan 0.000 0.626 237 S N 0.281 115.938 115.700 -0.071 0.000 2.599 237 S HA 0.235 4.705 4.470 0.000 0.000 0.236 237 S C 0.845 175.433 174.600 -0.021 0.000 1.077 237 S CA 0.365 58.545 58.200 -0.034 0.000 0.906 237 S CB 0.106 63.283 63.200 -0.037 0.000 0.804 237 S HN 0.840 nan 8.310 nan 0.000 0.497 238 Q N 2.985 122.766 119.800 -0.031 0.000 2.354 238 Q HA 0.264 4.604 4.340 0.000 0.000 0.310 238 Q C -2.457 173.545 176.000 0.003 0.000 1.104 238 Q CA -0.657 55.137 55.803 -0.015 0.000 0.968 238 Q CB -0.505 28.222 28.738 -0.018 0.000 1.251 238 Q HN 0.274 nan 8.270 nan 0.000 0.411 239 P HA 0.039 nan 4.420 nan 0.000 0.272 239 P C 0.011 177.320 177.300 0.015 0.000 1.223 239 P CA -0.077 63.028 63.100 0.008 0.000 0.784 239 P CB 0.412 32.114 31.700 0.004 0.000 0.923 240 N N -0.259 118.451 118.700 0.017 0.000 2.741 240 N HA -0.202 4.538 4.740 0.000 0.000 0.250 240 N C -0.952 174.578 175.510 0.033 0.000 1.115 240 N CA 0.751 53.812 53.050 0.019 0.000 0.724 240 N CB -1.611 36.883 38.487 0.012 0.000 1.090 240 N HN 0.392 nan 8.380 nan 0.000 0.558 241 D N -0.149 120.282 120.400 0.051 0.000 2.427 241 D HA 0.334 4.974 4.640 0.000 0.000 0.226 241 D C 0.846 177.210 176.300 0.105 0.000 1.076 241 D CA -0.381 53.675 54.000 0.094 0.000 0.849 241 D CB 0.524 41.398 40.800 0.124 0.000 1.052 241 D HN 0.316 nan 8.370 nan 0.000 0.515 242 R N 2.773 123.325 120.500 0.087 0.000 2.310 242 R HA 0.077 4.417 4.340 0.000 0.000 0.202 242 R C 1.492 177.832 176.300 0.066 0.000 0.933 242 R CA -0.201 55.933 56.100 0.056 0.000 1.054 242 R CB 0.043 30.351 30.300 0.013 0.000 0.985 242 R HN 0.419 nan 8.270 nan 0.000 0.489 243 F N 1.306 121.229 119.950 -0.044 0.000 2.063 243 F HA -0.242 4.285 4.527 0.000 0.000 0.298 243 F C 2.240 178.005 175.800 -0.058 0.000 1.109 243 F CA 2.096 60.024 58.000 -0.121 0.000 1.212 243 F CB -0.468 38.347 39.000 -0.309 0.000 0.973 243 F HN 0.050 nan 8.300 nan 0.000 0.480 244 G N -0.699 108.254 108.800 0.256 0.000 2.414 244 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 244 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 244 G C 1.803 176.704 174.900 0.003 0.000 1.188 244 G CA 0.894 46.080 45.100 0.143 0.000 0.783 244 G HN 0.647 nan 8.290 nan 0.000 0.537 245 A N 0.765 123.591 122.820 0.009 0.000 1.892 245 A HA -0.051 4.269 4.320 0.000 0.000 0.218 245 A C 2.431 179.980 177.584 -0.057 0.000 1.188 245 A CA 1.553 53.580 52.037 -0.017 0.000 0.631 245 A CB -0.428 18.569 19.000 -0.005 0.000 0.822 245 A HN 0.394 nan 8.150 nan 0.000 0.447 246 I N -1.191 119.319 120.570 -0.100 0.000 2.252 246 I HA -0.270 3.900 4.170 0.000 0.000 0.245 246 I C 2.720 178.732 176.117 -0.175 0.000 1.102 246 I CA 1.864 63.080 61.300 -0.139 0.000 1.385 246 I CB -0.233 37.661 38.000 -0.177 0.000 1.064 246 I HN 0.532 nan 8.210 nan 0.000 0.414 247 M N 0.375 119.816 119.600 -0.265 0.000 2.117 247 M HA -0.279 4.202 4.480 0.000 0.000 0.262 247 M C 2.327 178.565 176.300 -0.103 0.000 1.065 247 M CA 1.901 57.056 55.300 -0.241 0.000 1.114 247 M CB -0.135 32.264 32.600 -0.334 0.000 1.361 247 M HN 0.161 nan 8.290 nan 0.000 0.408 248 Q N -0.797 118.962 119.800 -0.068 0.000 2.050 248 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 248 Q C 2.280 178.269 176.000 -0.018 0.000 0.980 248 Q CA 1.962 57.751 55.803 -0.022 0.000 0.840 248 Q CB -0.308 28.425 28.738 -0.008 0.000 0.898 248 Q HN 0.633 nan 8.270 nan 0.000 0.424 249 S N 0.652 116.334 115.700 -0.031 0.000 2.368 249 S HA -0.158 4.313 4.470 0.000 0.000 0.225 249 S C 1.647 176.231 174.600 -0.025 0.000 1.030 249 S CA 1.345 59.530 58.200 -0.025 0.000 0.999 249 S CB -0.146 63.036 63.200 -0.031 0.000 0.844 249 S HN 0.321 nan 8.310 nan 0.000 0.459 250 N N 1.289 119.962 118.700 -0.044 0.000 2.166 250 N HA 0.024 4.764 4.740 0.000 0.000 0.186 250 N C 1.651 177.154 175.510 -0.013 0.000 1.019 250 N CA 1.048 54.076 53.050 -0.038 0.000 0.856 250 N CB -0.494 37.954 38.487 -0.066 0.000 0.993 250 N HN 0.427 nan 8.380 nan 0.000 0.426 251 L N 0.058 121.279 121.223 -0.003 0.000 2.179 251 L HA -0.051 4.289 4.340 0.000 0.000 0.208 251 L C 2.246 179.133 176.870 0.029 0.000 1.096 251 L CA 0.777 55.634 54.840 0.027 0.000 0.779 251 L CB -0.194 41.897 42.059 0.053 0.000 0.922 251 L HN 0.056 nan 8.230 nan 0.000 0.443 252 K N 0.755 121.167 120.400 0.020 0.000 2.021 252 K HA -0.164 4.156 4.320 0.000 0.000 0.205 252 K C 1.936 178.545 176.600 0.015 0.000 1.047 252 K CA 1.451 57.750 56.287 0.021 0.000 0.943 252 K CB -0.192 32.319 32.500 0.018 0.000 0.725 252 K HN 0.166 nan 8.250 nan 0.000 0.439 253 E N 0.138 120.343 120.200 0.008 0.000 2.023 253 E HA -0.204 4.146 4.350 0.000 0.000 0.196 253 E C 1.827 178.432 176.600 0.008 0.000 1.003 253 E CA 2.087 58.490 56.400 0.005 0.000 0.809 253 E CB -0.233 29.466 29.700 -0.001 0.000 0.755 253 E HN 0.463 nan 8.360 nan 0.000 0.449 254 S N -0.357 115.349 115.700 0.009 0.000 2.371 254 S HA -0.045 4.425 4.470 0.000 0.000 0.224 254 S C 1.839 176.450 174.600 0.018 0.000 1.029 254 S CA 0.684 58.892 58.200 0.013 0.000 0.978 254 S CB 0.043 63.250 63.200 0.013 0.000 0.833 254 S HN 0.190 nan 8.310 nan 0.000 0.466 255 R N 0.614 121.127 120.500 0.021 0.000 2.541 255 R HA 0.303 4.643 4.340 0.000 0.000 0.332 255 R C -0.064 176.247 176.300 0.019 0.000 0.951 255 R CA 0.263 56.377 56.100 0.022 0.000 1.136 255 R CB -0.366 29.951 30.300 0.028 0.000 1.449 255 R HN 0.669 nan 8.270 nan 0.000 0.531 256 N N 1.136 119.848 118.700 0.021 0.000 2.727 256 N HA -0.216 4.525 4.740 0.000 0.000 0.249 256 N C -1.155 174.371 175.510 0.027 0.000 1.048 256 N CA 0.106 53.169 53.050 0.022 0.000 0.714 256 N CB -0.430 38.066 38.487 0.015 0.000 0.959 256 N HN 0.025 nan 8.380 nan 0.000 0.544 257 L N 1.137 122.384 121.223 0.040 0.000 2.342 257 L HA 0.571 4.911 4.340 0.000 0.000 0.271 257 L C -0.384 176.539 176.870 0.088 0.000 1.008 257 L CA -0.327 54.551 54.840 0.063 0.000 0.818 257 L CB 1.832 43.936 42.059 0.075 0.000 1.296 257 L HN 0.089 nan 8.230 nan 0.000 0.427 258 E N 3.905 124.173 120.200 0.113 0.000 2.256 258 E HA 0.506 4.856 4.350 0.000 0.000 0.267 258 E C -1.223 175.450 176.600 0.121 0.000 0.892 258 E CA -0.533 55.923 56.400 0.093 0.000 0.775 258 E CB 2.158 31.894 29.700 0.059 0.000 1.207 258 E HN 0.565 nan 8.360 nan 0.000 0.420 259 M N 3.662 123.294 119.600 0.054 0.000 2.065 259 M HA 0.239 4.719 4.480 0.000 0.000 0.308 259 M C -2.151 174.144 176.300 -0.009 0.000 0.939 259 M CA -1.795 53.499 55.300 -0.009 0.000 0.890 259 M CB 1.319 33.895 32.600 -0.040 0.000 1.383 259 M HN 0.182 nan 8.290 nan 0.000 0.381 260 P HA -0.086 nan 4.420 nan 0.000 0.220 260 P C 1.080 178.395 177.300 0.025 0.000 1.148 260 P CA 1.277 64.375 63.100 -0.003 0.000 0.803 260 P CB 0.071 31.721 31.700 -0.083 0.000 0.782 261 T N -4.588 109.988 114.554 0.036 0.000 3.174 261 T HA 0.179 4.530 4.350 0.000 0.000 0.269 261 T C 1.292 176.040 174.700 0.079 0.000 1.017 261 T CA -0.295 61.836 62.100 0.052 0.000 0.899 261 T CB -0.763 68.219 68.868 0.189 0.000 1.077 261 T HN -0.163 nan 8.240 nan 0.000 0.552 262 L N 0.929 122.186 121.223 0.058 0.000 2.083 262 L HA 0.116 4.456 4.340 0.000 0.000 0.209 262 L C 2.009 178.914 176.870 0.058 0.000 1.083 262 L CA 1.816 56.699 54.840 0.071 0.000 0.752 262 L CB -0.524 41.562 42.059 0.045 0.000 0.899 262 L HN 0.259 nan 8.230 nan 0.000 0.433 263 M N -2.135 117.475 119.600 0.015 0.000 2.435 263 M HA 0.027 4.507 4.480 0.000 0.000 0.265 263 M C 2.105 178.364 176.300 -0.069 0.000 1.104 263 M CA 1.047 56.343 55.300 -0.006 0.000 1.140 263 M CB -1.496 31.100 32.600 -0.008 0.000 1.372 263 M HN 0.157 nan 8.290 nan 0.000 0.456 264 T N 0.140 114.602 114.554 -0.154 0.000 2.674 264 T HA -0.148 4.202 4.350 0.000 0.000 0.265 264 T C 0.410 174.847 174.700 -0.438 0.000 1.039 264 T CA 1.350 63.230 62.100 -0.366 0.000 1.150 264 T CB -0.384 68.139 68.868 -0.575 0.000 0.864 264 T HN 0.327 nan 8.240 nan 0.000 0.427 265 Y N 2.958 123.272 120.300 0.024 0.000 2.888 265 Y HA 0.288 4.838 4.550 0.000 0.000 0.341 265 Y C 1.235 177.177 175.900 0.068 0.000 1.241 265 Y CA -1.137 56.999 58.100 0.060 0.000 1.440 265 Y CB -0.160 38.358 38.460 0.098 0.000 1.517 265 Y HN 0.241 nan 8.280 nan 0.000 0.518 266 N N -0.472 118.291 118.700 0.105 0.000 2.280 266 N HA -0.012 4.729 4.740 0.000 0.000 0.192 266 N C 0.033 175.547 175.510 0.006 0.000 1.109 266 N CA 0.139 53.217 53.050 0.046 0.000 0.855 266 N CB 0.335 38.833 38.487 0.018 0.000 0.974 266 N HN 0.362 nan 8.380 nan 0.000 0.482 267 S N -0.382 115.346 115.700 0.045 0.000 2.634 267 S HA 0.366 4.836 4.470 0.000 0.000 0.296 267 S C 0.891 175.521 174.600 0.049 0.000 1.104 267 S CA -0.834 57.369 58.200 0.006 0.000 0.920 267 S CB 2.427 65.634 63.200 0.012 0.000 1.111 267 S HN 0.213 nan 8.310 nan 0.000 0.493 268 K N 0.495 120.893 120.400 -0.004 0.000 2.147 268 K HA -0.096 4.224 4.320 0.000 0.000 0.205 268 K C 1.025 177.681 176.600 0.093 0.000 1.049 268 K CA 1.618 57.914 56.287 0.015 0.000 0.936 268 K CB -0.341 32.136 32.500 -0.038 0.000 0.722 268 K HN 0.566 nan 8.250 nan 0.000 0.446 269 E N 1.548 121.795 120.200 0.077 0.000 2.047 269 E HA -0.072 4.278 4.350 0.000 0.000 0.191 269 E C 1.869 178.545 176.600 0.126 0.000 0.987 269 E CA 1.373 57.825 56.400 0.087 0.000 0.799 269 E CB 0.017 29.751 29.700 0.057 0.000 0.752 269 E HN 0.316 nan 8.360 nan 0.000 0.449 270 K N -0.335 120.158 120.400 0.154 0.000 2.032 270 K HA -0.188 4.132 4.320 0.000 0.000 0.209 270 K C 2.192 178.960 176.600 0.279 0.000 1.048 270 K CA 1.396 57.819 56.287 0.227 0.000 0.927 270 K CB -0.338 32.309 32.500 0.245 0.000 0.712 270 K HN 0.154 nan 8.250 nan 0.000 0.441 271 Y N 1.221 121.596 120.300 0.126 0.000 2.128 271 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 271 Y C 2.200 178.125 175.900 0.041 0.000 1.154 271 Y CA 1.727 59.820 58.100 -0.012 0.000 1.149 271 Y CB -0.190 38.280 38.460 0.017 0.000 0.976 271 Y HN 0.072 nan 8.280 nan 0.000 0.505 272 A N -0.673 122.320 122.820 0.287 0.000 2.067 272 A HA -0.151 4.169 4.320 0.000 0.000 0.219 272 A C 2.339 180.036 177.584 0.189 0.000 1.158 272 A CA 1.537 53.729 52.037 0.258 0.000 0.661 272 A CB -1.212 17.883 19.000 0.158 0.000 0.801 272 A HN 0.594 nan 8.150 nan 0.000 0.452 273 S N 0.167 115.918 115.700 0.085 0.000 2.442 273 S HA -0.201 4.269 4.470 0.000 0.000 0.236 273 S C 1.822 176.370 174.600 -0.087 0.000 1.007 273 S CA 1.196 59.412 58.200 0.026 0.000 0.965 273 S CB -0.484 62.743 63.200 0.045 0.000 0.773 273 S HN 0.634 nan 8.310 nan 0.000 0.504 274 R N -0.169 120.179 120.500 -0.254 0.000 2.152 274 R HA 0.055 4.395 4.340 0.000 0.000 0.232 274 R C 1.055 176.955 176.300 -0.667 0.000 1.117 274 R CA 1.303 57.035 56.100 -0.613 0.000 0.981 274 R CB -0.175 29.415 30.300 -1.184 0.000 0.870 274 R HN 0.584 nan 8.270 nan 0.000 0.451 275 W N 0.872 121.984 121.300 -0.313 0.000 3.151 275 W HA 0.157 4.817 4.660 0.000 0.000 0.424 275 W C 0.989 177.414 176.519 -0.156 0.000 1.012 275 W CA -0.115 57.066 57.345 -0.273 0.000 2.018 275 W CB 0.209 29.515 29.460 -0.257 0.000 1.087 275 W HN 0.179 nan 8.180 nan 0.000 0.740 276 S N -0.105 115.594 115.700 -0.000 0.000 2.474 276 S HA -0.097 4.374 4.470 0.000 0.000 0.235 276 S C 1.933 176.536 174.600 0.004 0.000 0.997 276 S CA 1.023 59.234 58.200 0.018 0.000 0.949 276 S CB -0.110 63.087 63.200 -0.005 0.000 0.766 276 S HN 0.134 nan 8.310 nan 0.000 0.517 277 A N 1.404 124.199 122.820 -0.042 0.000 2.067 277 A HA 0.558 4.878 4.320 0.000 0.000 0.219 277 A C 1.322 178.910 177.584 0.006 0.000 1.158 277 A CA 0.685 52.695 52.037 -0.044 0.000 0.661 277 A CB -0.918 18.015 19.000 -0.111 0.000 0.801 277 A HN 0.831 nan 8.150 nan 0.000 0.452 278 A N 0.465 123.319 122.820 0.057 0.000 2.401 278 A HA 0.516 4.837 4.320 0.000 0.000 0.259 278 A C -0.837 176.847 177.584 0.167 0.000 1.103 278 A CA -1.051 51.092 52.037 0.177 0.000 0.789 278 A CB 0.324 19.501 19.000 0.294 0.000 1.035 278 A HN 0.235 nan 8.150 nan 0.000 0.491 279 P HA -0.043 nan 4.420 nan 0.000 0.227 279 P C 0.003 177.380 177.300 0.129 0.000 1.161 279 P CA 0.827 64.009 63.100 0.136 0.000 0.788 279 P CB 0.134 31.915 31.700 0.135 0.000 0.822 280 N N 0.458 119.255 118.700 0.162 0.000 2.626 280 N HA 0.264 5.004 4.740 0.000 0.000 0.249 280 N C -1.708 173.880 175.510 0.130 0.000 1.021 280 N CA -0.598 52.531 53.050 0.133 0.000 0.886 280 N CB 0.705 39.276 38.487 0.139 0.000 1.149 280 N HN -0.319 nan 8.380 nan 0.000 0.517 281 V N 4.708 124.680 119.914 0.097 0.000 2.531 281 V HA 0.562 4.682 4.120 0.000 0.000 0.301 281 V C 0.014 176.136 176.094 0.046 0.000 1.034 281 V CA -0.656 61.687 62.300 0.072 0.000 0.865 281 V CB 1.533 33.408 31.823 0.087 0.000 0.995 281 V HN 0.470 nan 8.190 nan 0.000 0.424 282 I N 4.560 125.143 120.570 0.021 0.000 2.509 282 I HA 0.687 4.857 4.170 0.000 0.000 0.293 282 I C -0.933 175.182 176.117 -0.004 0.000 1.020 282 I CA -0.950 60.360 61.300 0.016 0.000 1.088 282 I CB 2.296 40.308 38.000 0.019 0.000 1.267 282 I HN 0.392 nan 8.210 nan 0.000 0.430 283 V N 6.945 126.862 119.914 0.005 0.000 2.808 283 V HA 0.573 4.693 4.120 0.000 0.000 0.308 283 V C -1.297 174.797 176.094 -0.001 0.000 1.099 283 V CA -0.313 61.983 62.300 -0.008 0.000 0.920 283 V CB 2.331 34.157 31.823 0.005 0.000 1.014 283 V HN 0.796 nan 8.190 nan 0.000 0.425 284 N N 3.082 121.778 118.700 -0.007 0.000 2.284 284 N HA 0.427 5.167 4.740 0.000 0.000 0.289 284 N C -1.745 173.769 175.510 0.007 0.000 1.179 284 N CA -0.513 52.544 53.050 0.013 0.000 0.774 284 N CB 2.524 41.031 38.487 0.032 0.000 1.548 284 N HN 0.914 nan 8.380 nan 0.000 0.473 285 D N -0.259 120.159 120.400 0.030 0.000 2.387 285 D HA 0.180 4.820 4.640 0.000 0.000 0.251 285 D C 1.100 177.481 176.300 0.135 0.000 1.141 285 D CA -0.350 53.677 54.000 0.045 0.000 0.987 285 D CB 0.818 41.634 40.800 0.026 0.000 1.116 285 D HN 0.189 nan 8.370 nan 0.000 0.491 286 M N -0.454 119.261 119.600 0.192 0.000 2.492 286 M HA 0.030 4.510 4.480 0.000 0.000 0.262 286 M C 1.577 178.069 176.300 0.321 0.000 1.090 286 M CA 0.493 55.944 55.300 0.251 0.000 1.110 286 M CB -1.102 31.673 32.600 0.292 0.000 1.407 286 M HN 0.654 nan 8.290 nan 0.000 0.470 287 W N 2.074 123.456 121.300 0.137 0.000 2.381 287 W HA -0.169 4.491 4.660 0.000 0.000 0.301 287 W C 1.439 178.079 176.519 0.201 0.000 1.205 287 W CA 1.364 58.814 57.345 0.175 0.000 1.285 287 W CB -0.029 29.494 29.460 0.105 0.000 1.133 287 W HN 0.320 nan 8.180 nan 0.000 0.521 288 E N 0.623 120.933 120.200 0.182 0.000 2.085 288 E HA -0.253 4.097 4.350 0.000 0.000 0.194 288 E C 2.079 178.684 176.600 0.008 0.000 0.994 288 E CA 1.884 58.314 56.400 0.050 0.000 0.801 288 E CB -0.493 29.260 29.700 0.087 0.000 0.743 288 E HN 0.314 nan 8.360 nan 0.000 0.453 289 I N 0.444 121.060 120.570 0.076 0.000 2.226 289 I HA -0.265 3.905 4.170 0.000 0.000 0.245 289 I C 2.247 178.408 176.117 0.074 0.000 1.100 289 I CA 0.895 62.239 61.300 0.075 0.000 1.374 289 I CB -0.184 37.884 38.000 0.113 0.000 1.057 289 I HN 0.095 nan 8.210 nan 0.000 0.413 290 F N 1.835 121.746 119.950 -0.065 0.000 2.134 290 F HA -0.236 4.291 4.527 0.000 0.000 0.299 290 F C 2.282 177.956 175.800 -0.211 0.000 1.097 290 F CA 1.751 59.693 58.000 -0.097 0.000 1.264 290 F CB -0.406 38.510 39.000 -0.140 0.000 1.001 290 F HN 0.091 nan 8.300 nan 0.000 0.479 291 N N -0.181 118.280 118.700 -0.399 0.000 2.376 291 N HA 0.036 4.776 4.740 0.000 0.000 0.177 291 N C 1.616 176.959 175.510 -0.278 0.000 1.024 291 N CA 1.098 53.867 53.050 -0.469 0.000 0.893 291 N CB -0.001 38.216 38.487 -0.451 0.000 0.980 291 N HN 0.407 nan 8.380 nan 0.000 0.439 292 A N -0.194 122.521 122.820 -0.175 0.000 2.192 292 A HA 0.188 4.508 4.320 0.000 0.000 0.208 292 A C 1.766 179.304 177.584 -0.077 0.000 1.220 292 A CA 0.152 52.127 52.037 -0.104 0.000 0.900 292 A CB 0.409 19.373 19.000 -0.060 0.000 0.937 292 A HN 0.083 nan 8.150 nan 0.000 0.487 293 Q N -0.715 119.045 119.800 -0.067 0.000 2.316 293 Q HA 0.261 4.601 4.340 0.000 0.000 0.235 293 Q C -0.551 175.429 176.000 -0.034 0.000 0.863 293 Q CA -0.119 55.663 55.803 -0.036 0.000 0.939 293 Q CB 0.703 29.436 28.738 -0.008 0.000 1.108 293 Q HN 0.396 nan 8.270 nan 0.000 0.522 294 I N 3.227 123.762 120.570 -0.058 0.000 2.371 294 I HA 0.231 4.402 4.170 0.000 0.000 0.290 294 I C -2.148 173.917 176.117 -0.086 0.000 1.028 294 I CA -2.761 58.523 61.300 -0.027 0.000 1.345 294 I CB 0.178 38.177 38.000 -0.002 0.000 1.407 294 I HN -0.091 nan 8.210 nan 0.000 0.501 295 P HA 0.104 nan 4.420 nan 0.000 0.272 295 P C 0.751 178.004 177.300 -0.078 0.000 1.223 295 P CA -0.222 62.843 63.100 -0.058 0.000 0.784 295 P CB 0.979 32.661 31.700 -0.030 0.000 0.923 296 E N 1.819 121.969 120.200 -0.083 0.000 2.130 296 E HA -0.223 4.127 4.350 0.000 0.000 0.196 296 E C 1.707 178.273 176.600 -0.056 0.000 0.998 296 E CA 2.222 58.574 56.400 -0.081 0.000 0.806 296 E CB -0.782 28.879 29.700 -0.065 0.000 0.738 296 E HN 0.436 nan 8.360 nan 0.000 0.459 297 S N -0.105 115.569 115.700 -0.043 0.000 2.383 297 S HA -0.201 4.269 4.470 0.000 0.000 0.229 297 S C 1.856 176.433 174.600 -0.039 0.000 1.030 297 S CA 1.236 59.414 58.200 -0.037 0.000 1.002 297 S CB -0.379 62.804 63.200 -0.029 0.000 0.829 297 S HN 0.220 nan 8.310 nan 0.000 0.467 298 E N 1.559 121.741 120.200 -0.029 0.000 2.072 298 E HA 0.005 4.356 4.350 0.000 0.000 0.190 298 E C 2.367 178.931 176.600 -0.061 0.000 0.982 298 E CA 0.792 57.178 56.400 -0.024 0.000 0.803 298 E CB -0.304 29.437 29.700 0.068 0.000 0.755 298 E HN 0.586 nan 8.360 nan 0.000 0.453 299 R N 0.914 121.389 120.500 -0.043 0.000 2.105 299 R HA -0.121 4.219 4.340 0.000 0.000 0.239 299 R C 2.402 178.708 176.300 0.010 0.000 1.135 299 R CA 1.575 57.679 56.100 0.008 0.000 0.967 299 R CB -0.185 30.083 30.300 -0.053 0.000 0.861 299 R HN 0.027 nan 8.270 nan 0.000 0.442 300 K N 0.635 121.020 120.400 -0.025 0.000 2.057 300 K HA -0.170 4.150 4.320 0.000 0.000 0.206 300 K C 2.196 178.755 176.600 -0.068 0.000 1.050 300 K CA 1.330 57.599 56.287 -0.030 0.000 0.935 300 K CB -0.007 32.474 32.500 -0.032 0.000 0.715 300 K HN 0.013 nan 8.250 nan 0.000 0.439 301 R N 0.665 121.108 120.500 -0.096 0.000 2.083 301 R HA -0.115 4.225 4.340 0.000 0.000 0.237 301 R C 2.278 178.439 176.300 -0.231 0.000 1.137 301 R CA 1.631 57.644 56.100 -0.146 0.000 0.951 301 R CB -0.287 29.930 30.300 -0.139 0.000 0.851 301 R HN 0.237 nan 8.270 nan 0.000 0.434 302 L N 0.085 121.137 121.223 -0.284 0.000 2.083 302 L HA -0.145 4.195 4.340 0.000 0.000 0.209 302 L C 2.614 179.331 176.870 -0.256 0.000 1.083 302 L CA 1.297 55.860 54.840 -0.462 0.000 0.752 302 L CB -0.472 41.241 42.059 -0.576 0.000 0.899 302 L HN 0.255 nan 8.230 nan 0.000 0.433 303 R N 0.076 120.533 120.500 -0.071 0.000 2.152 303 R HA -0.126 4.214 4.340 0.000 0.000 0.232 303 R C 2.501 178.718 176.300 -0.138 0.000 1.117 303 R CA 1.516 57.602 56.100 -0.023 0.000 0.981 303 R CB -0.270 30.049 30.300 0.032 0.000 0.870 303 R HN 0.464 nan 8.270 nan 0.000 0.451 304 S N 0.089 115.687 115.700 -0.169 0.000 2.481 304 S HA 0.002 4.472 4.470 0.000 0.000 0.231 304 S C 1.844 176.298 174.600 -0.244 0.000 0.996 304 S CA 0.502 58.589 58.200 -0.189 0.000 0.942 304 S CB -0.069 63.043 63.200 -0.147 0.000 0.768 304 S HN 0.215 nan 8.310 nan 0.000 0.520 305 L N -0.281 120.764 121.223 -0.297 0.000 2.145 305 L HA 0.293 4.633 4.340 0.000 0.000 0.201 305 L C 1.210 177.934 176.870 -0.243 0.000 1.075 305 L CA 0.562 55.221 54.840 -0.303 0.000 0.773 305 L CB -0.197 41.563 42.059 -0.498 0.000 0.936 305 L HN 0.329 nan 8.230 nan 0.000 0.451 306 Q N -1.488 118.175 119.800 -0.228 0.000 2.511 306 Q HA 0.381 4.721 4.340 0.000 0.000 0.289 306 Q C -1.594 174.292 176.000 -0.190 0.000 1.021 306 Q CA -0.729 54.991 55.803 -0.139 0.000 0.785 306 Q CB 2.413 31.221 28.738 0.117 0.000 1.472 306 Q HN -0.095 nan 8.270 nan 0.000 0.411 307 F N 1.474 121.489 119.950 0.107 0.000 2.444 307 F HA 0.222 4.749 4.527 0.000 0.000 0.360 307 F C 0.163 176.042 175.800 0.131 0.000 1.106 307 F CA -0.472 57.589 58.000 0.102 0.000 1.170 307 F CB 0.501 39.545 39.000 0.072 0.000 1.113 307 F HN 0.238 nan 8.300 nan 0.000 0.521 308 L N 5.193 126.583 121.223 0.278 0.000 2.352 308 L HA 0.292 4.632 4.340 0.000 0.000 0.272 308 L C 0.614 177.560 176.870 0.126 0.000 1.109 308 L CA 0.113 55.039 54.840 0.143 0.000 0.952 308 L CB -0.189 41.824 42.059 -0.076 0.000 1.314 308 L HN 0.485 nan 8.230 nan 0.000 0.427 309 D N 1.879 122.362 120.400 0.139 0.000 2.312 309 D HA -0.032 4.608 4.640 0.000 0.000 0.211 309 D C 0.010 176.337 176.300 0.044 0.000 0.964 309 D CA 1.033 55.087 54.000 0.090 0.000 0.877 309 D CB 0.446 41.285 40.800 0.066 0.000 0.924 309 D HN 0.490 nan 8.370 nan 0.000 0.515 310 E N 0.685 120.898 120.200 0.021 0.000 3.374 310 E HA 0.075 4.426 4.350 0.000 0.000 0.223 310 E C 0.894 177.470 176.600 -0.041 0.000 1.210 310 E CA -0.321 56.073 56.400 -0.009 0.000 0.987 310 E CB 1.214 30.905 29.700 -0.014 0.000 1.322 310 E HN 0.039 nan 8.360 nan 0.000 0.404 311 L N 1.579 122.789 121.223 -0.021 0.000 2.046 311 L HA -0.162 4.178 4.340 0.000 0.000 0.208 311 L C 2.163 178.985 176.870 -0.079 0.000 1.077 311 L CA 2.090 56.921 54.840 -0.015 0.000 0.747 311 L CB -0.025 42.089 42.059 0.091 0.000 0.896 311 L HN 0.280 nan 8.230 nan 0.000 0.432 312 E N 0.134 120.282 120.200 -0.087 0.000 2.097 312 E HA -0.270 4.080 4.350 0.000 0.000 0.196 312 E C 2.011 178.497 176.600 -0.191 0.000 1.000 312 E CA 1.968 58.264 56.400 -0.172 0.000 0.804 312 E CB -0.215 29.419 29.700 -0.109 0.000 0.740 312 E HN 0.660 nan 8.360 nan 0.000 0.454 313 E N -0.394 119.732 120.200 -0.122 0.000 2.110 313 E HA -0.176 4.174 4.350 0.000 0.000 0.193 313 E C 2.057 178.590 176.600 -0.111 0.000 0.988 313 E CA 0.944 57.282 56.400 -0.102 0.000 0.804 313 E CB -0.210 29.447 29.700 -0.072 0.000 0.745 313 E HN 0.237 nan 8.360 nan 0.000 0.458 314 L N 1.935 123.081 121.223 -0.128 0.000 2.012 314 L HA -0.220 4.120 4.340 0.000 0.000 0.210 314 L C 2.255 179.040 176.870 -0.142 0.000 1.073 314 L CA 1.942 56.714 54.840 -0.113 0.000 0.748 314 L CB -0.386 41.578 42.059 -0.158 0.000 0.891 314 L HN -0.081 nan 8.230 nan 0.000 0.431 315 K N -0.953 119.197 120.400 -0.415 0.000 2.009 315 K HA -0.176 4.144 4.320 0.000 0.000 0.210 315 K C 1.906 178.268 176.600 -0.397 0.000 1.049 315 K CA 2.173 57.964 56.287 -0.827 0.000 0.929 315 K CB -0.260 31.263 32.500 -1.628 0.000 0.714 315 K HN 0.298 nan 8.250 nan 0.000 0.440 316 V N 1.687 121.442 119.914 -0.264 0.000 2.392 316 V HA -0.285 3.835 4.120 0.000 0.000 0.249 316 V C 2.402 178.484 176.094 -0.020 0.000 1.059 316 V CA 2.103 64.335 62.300 -0.113 0.000 1.051 316 V CB -0.405 31.367 31.823 -0.084 0.000 0.658 316 V HN 0.503 nan 8.190 nan 0.000 0.455 317 M N -0.801 118.799 119.600 0.000 0.000 2.123 317 M HA -0.136 4.344 4.480 0.000 0.000 0.263 317 M C 2.202 178.626 176.300 0.206 0.000 1.069 317 M CA 1.638 57.002 55.300 0.107 0.000 1.133 317 M CB -0.094 32.590 32.600 0.139 0.000 1.356 317 M HN 0.206 nan 8.290 nan 0.000 0.415 318 Q N -0.150 119.754 119.800 0.173 0.000 2.378 318 Q HA -0.036 4.304 4.340 0.000 0.000 0.205 318 Q C 1.922 178.053 176.000 0.218 0.000 0.954 318 Q CA 1.771 57.730 55.803 0.260 0.000 0.901 318 Q CB -0.584 28.321 28.738 0.279 0.000 0.981 318 Q HN 0.715 nan 8.270 nan 0.000 0.483 319 T N -3.078 111.536 114.554 0.100 0.000 3.113 319 T HA -0.077 4.273 4.350 0.000 0.000 0.263 319 T C 0.858 175.386 174.700 -0.286 0.000 1.143 319 T CA 0.874 62.946 62.100 -0.046 0.000 1.090 319 T CB -0.190 68.593 68.868 -0.141 0.000 0.922 319 T HN 0.245 nan 8.240 nan 0.000 0.521 320 H N -0.470 118.413 119.070 -0.313 0.000 2.549 320 H HA 0.390 4.946 4.556 0.000 0.000 0.279 320 H C -0.842 174.075 175.328 -0.685 0.000 1.018 320 H CA -0.480 55.186 56.048 -0.637 0.000 1.175 320 H CB -0.001 28.889 29.762 -1.453 0.000 1.485 320 H HN 0.425 nan 8.280 nan 0.000 0.543 321 Y N 0.720 120.915 120.300 -0.175 0.000 2.409 321 Y HA 0.386 4.936 4.550 0.000 0.000 0.343 321 Y C 0.058 175.779 175.900 -0.299 0.000 0.973 321 Y CA -1.503 56.424 58.100 -0.287 0.000 1.064 321 Y CB 1.666 39.995 38.460 -0.219 0.000 1.207 321 Y HN -0.022 nan 8.280 nan 0.000 0.452 322 I N 1.015 121.369 120.570 -0.361 0.000 2.892 322 I HA 0.769 4.939 4.170 0.000 0.000 0.306 322 I C -1.908 174.062 176.117 -0.245 0.000 1.078 322 I CA -1.347 59.783 61.300 -0.283 0.000 1.032 322 I CB 2.455 40.227 38.000 -0.379 0.000 1.229 322 I HN 0.462 nan 8.210 nan 0.000 0.435 323 L N 5.433 126.608 121.223 -0.080 0.000 2.342 323 L HA 0.565 4.905 4.340 0.000 0.000 0.276 323 L C -0.942 175.896 176.870 -0.054 0.000 0.997 323 L CA -0.472 54.375 54.840 0.012 0.000 0.838 323 L CB 1.544 43.666 42.059 0.104 0.000 1.224 323 L HN 0.741 nan 8.230 nan 0.000 0.416 324 M N 4.884 124.427 119.600 -0.095 0.000 2.205 324 M HA 0.442 4.922 4.480 0.000 0.000 0.344 324 M C -1.402 174.795 176.300 -0.171 0.000 1.085 324 M CA -0.276 54.929 55.300 -0.158 0.000 1.001 324 M CB 1.156 33.604 32.600 -0.255 0.000 1.626 324 M HN 0.591 nan 8.290 nan 0.000 0.442 325 K N 3.656 123.982 120.400 -0.123 0.000 2.450 325 K HA 0.720 5.040 4.320 0.000 0.000 0.257 325 K C -1.036 175.527 176.600 -0.062 0.000 0.953 325 K CA -0.451 55.789 56.287 -0.078 0.000 0.844 325 K CB 1.786 34.273 32.500 -0.021 0.000 1.103 325 K HN 0.717 nan 8.250 nan 0.000 0.429 326 A N 3.445 126.240 122.820 -0.042 0.000 2.318 326 A HA 0.428 4.748 4.320 0.000 0.000 0.324 326 A C -0.867 176.906 177.584 0.315 0.000 1.170 326 A CA -0.654 51.452 52.037 0.115 0.000 0.810 326 A CB 0.890 19.921 19.000 0.052 0.000 1.198 326 A HN 0.663 nan 8.150 nan 0.000 0.484 327 Q N 0.835 120.828 119.800 0.323 0.000 2.375 327 Q HA 0.584 4.924 4.340 0.000 0.000 0.271 327 Q C -1.468 174.806 176.000 0.457 0.000 1.074 327 Q CA -0.400 55.562 55.803 0.265 0.000 0.808 327 Q CB 2.659 31.491 28.738 0.156 0.000 1.327 327 Q HN 0.851 nan 8.270 nan 0.000 0.441 328 W N 0.446 121.882 121.300 0.226 0.000 3.062 328 W HA 0.743 5.403 4.660 0.000 0.000 0.336 328 W C -1.344 175.355 176.519 0.300 0.000 1.224 328 W CA -0.775 56.706 57.345 0.227 0.000 1.159 328 W CB 1.164 30.746 29.460 0.204 0.000 1.454 328 W HN 0.781 nan 8.180 nan 0.000 0.569 329 H N 0.000 119.231 119.070 0.269 0.000 2.539 329 H HA 0.000 4.556 4.556 0.000 0.000 0.296 329 H CA 0.000 56.109 56.048 0.102 0.000 1.023 329 H CB 0.000 29.669 29.762 -0.155 0.000 1.292 329 H HN 0.000 nan 8.280 nan 0.000 0.496