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_C 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 ILMKAQWHHH HHH 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 -0.279 0.000 1.382 2 E CA 0.000 56.245 56.400 -0.258 0.000 0.976 2 E CB 0.000 29.628 29.700 -0.121 0.000 0.812 3 R N 2.851 123.238 120.500 -0.188 0.000 2.081 3 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 3 R C 1.676 177.887 176.300 -0.148 0.000 1.131 3 R CA 1.867 57.876 56.100 -0.152 0.000 0.960 3 R CB -0.190 30.055 30.300 -0.091 0.000 0.856 3 R HN 0.597 nan 8.270 nan 0.000 0.436 4 I N 0.561 121.059 120.570 -0.120 0.000 2.226 4 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 4 I C 2.235 178.252 176.117 -0.166 0.000 1.100 4 I CA 1.302 62.535 61.300 -0.111 0.000 1.374 4 I CB -0.170 37.791 38.000 -0.066 0.000 1.057 4 I HN 0.127 nan 8.210 nan 0.000 0.413 5 I N 0.113 120.578 120.570 -0.175 0.000 2.252 5 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 5 I C 2.550 178.524 176.117 -0.238 0.000 1.102 5 I CA 1.356 62.501 61.300 -0.260 0.000 1.385 5 I CB -0.456 37.470 38.000 -0.122 0.000 1.064 5 I HN 0.269 nan 8.210 nan 0.000 0.414 6 Q N 0.447 120.153 119.800 -0.157 0.000 2.152 6 Q HA -0.287 4.053 4.340 -0.000 0.000 0.206 6 Q C 2.060 177.885 176.000 -0.291 0.000 0.985 6 Q CA 1.615 57.340 55.803 -0.131 0.000 0.863 6 Q CB -0.127 28.529 28.738 -0.136 0.000 0.904 6 Q HN 0.574 nan 8.270 nan 0.000 0.422 7 Q N -0.599 118.979 119.800 -0.370 0.000 2.472 7 Q HA -0.061 4.279 4.340 -0.000 0.000 0.208 7 Q C 1.784 177.556 176.000 -0.381 0.000 0.958 7 Q CA 1.193 56.632 55.803 -0.607 0.000 0.932 7 Q CB 0.232 28.740 28.738 -0.383 0.000 1.007 7 Q HN 0.486 nan 8.270 nan 0.000 0.508 8 T N -2.055 112.346 114.554 -0.255 0.000 2.977 8 T HA -0.178 4.172 4.350 -0.000 0.000 0.271 8 T C 1.277 175.959 174.700 -0.030 0.000 1.105 8 T CA 1.379 63.404 62.100 -0.125 0.000 1.116 8 T CB -0.100 68.629 68.868 -0.231 0.000 0.878 8 T HN 0.224 nan 8.240 nan 0.000 0.509 9 D N 0.146 120.493 120.400 -0.088 0.000 2.269 9 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 9 D C 1.633 178.031 176.300 0.164 0.000 0.963 9 D CA 0.595 54.614 54.000 0.032 0.000 0.864 9 D CB -0.425 40.389 40.800 0.023 0.000 0.936 9 D HN 0.673 nan 8.370 nan 0.000 0.505 10 Y N 0.331 120.664 120.300 0.054 0.000 2.200 10 Y HA -0.134 4.416 4.550 -0.000 0.000 0.290 10 Y C 2.073 177.996 175.900 0.040 0.000 1.137 10 Y CA 0.605 58.735 58.100 0.051 0.000 1.163 10 Y CB 0.007 38.493 38.460 0.043 0.000 0.988 10 Y HN 0.058 nan 8.280 nan 0.000 0.518 11 D N 0.295 120.814 120.400 0.198 0.000 2.144 11 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 11 D C 2.227 178.590 176.300 0.105 0.000 0.978 11 D CA 1.170 55.249 54.000 0.132 0.000 0.833 11 D CB -0.200 40.672 40.800 0.121 0.000 0.961 11 D HN 0.344 nan 8.370 nan 0.000 0.470 12 A N 1.332 124.219 122.820 0.111 0.000 1.877 12 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 12 A C 2.203 179.813 177.584 0.044 0.000 1.186 12 A CA 1.022 53.107 52.037 0.080 0.000 0.620 12 A CB -0.754 18.302 19.000 0.092 0.000 0.822 12 A HN 0.208 nan 8.150 nan 0.000 0.443 13 L N 0.161 121.426 121.223 0.070 0.000 2.046 13 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 13 L C 2.523 179.403 176.870 0.016 0.000 1.077 13 L CA 2.592 57.453 54.840 0.037 0.000 0.747 13 L CB -0.748 41.373 42.059 0.104 0.000 0.896 13 L HN 0.312 nan 8.230 nan 0.000 0.432 14 S N -1.298 114.426 115.700 0.039 0.000 2.374 14 S HA -0.244 4.226 4.470 -0.000 0.000 0.227 14 S C 2.068 176.664 174.600 -0.008 0.000 1.037 14 S CA 1.550 59.755 58.200 0.008 0.000 1.024 14 S CB -0.935 62.276 63.200 0.018 0.000 0.861 14 S HN 0.640 nan 8.310 nan 0.000 0.456 15 C N 1.212 120.510 119.300 -0.003 0.000 2.453 15 C HA 0.018 4.478 4.460 -0.000 0.000 0.277 15 C C 2.728 177.685 174.990 -0.055 0.000 1.262 15 C CA 0.784 59.788 59.018 -0.024 0.000 1.718 15 C CB -0.881 26.850 27.740 -0.015 0.000 2.031 15 C HN 0.523 nan 8.230 nan 0.000 0.480 16 K N 1.180 121.536 120.400 -0.073 0.000 2.009 16 K HA -0.112 4.208 4.320 -0.000 0.000 0.210 16 K C 1.764 178.278 176.600 -0.142 0.000 1.049 16 K CA 1.695 57.901 56.287 -0.134 0.000 0.929 16 K CB -0.680 31.692 32.500 -0.214 0.000 0.714 16 K HN 0.462 nan 8.250 nan 0.000 0.440 17 L N -0.238 120.918 121.223 -0.111 0.000 2.046 17 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 17 L C 2.462 179.322 176.870 -0.017 0.000 1.077 17 L CA 1.267 56.070 54.840 -0.062 0.000 0.747 17 L CB -0.658 41.391 42.059 -0.017 0.000 0.896 17 L HN 0.277 nan 8.230 nan 0.000 0.432 18 A N 0.161 122.969 122.820 -0.020 0.000 1.902 18 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 18 A C 2.535 180.131 177.584 0.019 0.000 1.181 18 A CA 1.822 53.856 52.037 -0.004 0.000 0.623 18 A CB -0.695 18.292 19.000 -0.022 0.000 0.818 18 A HN 0.404 nan 8.150 nan 0.000 0.443 19 A N -0.277 122.539 122.820 -0.008 0.000 1.930 19 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 19 A C 2.108 179.791 177.584 0.165 0.000 1.175 19 A CA 1.441 53.502 52.037 0.038 0.000 0.627 19 A CB -0.537 18.453 19.000 -0.016 0.000 0.815 19 A HN 0.502 nan 8.150 nan 0.000 0.443 20 I N -0.905 119.729 120.570 0.108 0.000 2.252 20 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 20 I C 2.815 179.004 176.117 0.120 0.000 1.102 20 I CA 1.413 62.798 61.300 0.142 0.000 1.385 20 I CB -0.222 37.849 38.000 0.118 0.000 1.064 20 I HN 0.411 nan 8.210 nan 0.000 0.414 21 S N 0.476 116.229 115.700 0.089 0.000 2.382 21 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 21 S C 2.000 176.647 174.600 0.078 0.000 1.027 21 S CA 1.333 59.577 58.200 0.073 0.000 0.991 21 S CB -0.138 63.094 63.200 0.053 0.000 0.823 21 S HN 0.235 nan 8.310 nan 0.000 0.469 22 V N 0.238 120.223 119.914 0.119 0.000 2.591 22 V HA 0.268 4.388 4.120 -0.000 0.000 0.249 22 V C 1.949 178.085 176.094 0.070 0.000 1.053 22 V CA 1.089 63.465 62.300 0.126 0.000 1.068 22 V CB -0.529 31.443 31.823 0.248 0.000 0.689 22 V HN 0.746 nan 8.190 nan 0.000 0.462 23 G N -1.969 106.898 108.800 0.112 0.000 2.183 23 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.168 23 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.168 23 G C 0.452 175.354 174.900 0.003 0.000 1.008 23 G CA 0.176 45.294 45.100 0.030 0.000 0.677 23 G HN 0.392 nan 8.290 nan 0.000 0.498 24 Y N 0.148 120.439 120.300 -0.015 0.000 2.165 24 Y HA 0.218 4.768 4.550 -0.000 0.000 0.286 24 Y C 1.754 177.742 175.900 0.147 0.000 1.155 24 Y CA 1.400 59.497 58.100 -0.006 0.000 1.164 24 Y CB 0.070 38.527 38.460 -0.005 0.000 0.978 24 Y HN 0.264 nan 8.280 nan 0.000 0.513 25 L N 0.882 122.280 121.223 0.291 0.000 2.354 25 L HA 0.399 4.739 4.340 -0.000 0.000 0.269 25 L C -2.437 174.538 176.870 0.176 0.000 1.005 25 L CA -2.451 52.509 54.840 0.199 0.000 0.819 25 L CB 2.190 44.392 42.059 0.237 0.000 1.311 25 L HN -0.239 nan 8.230 nan 0.000 0.423 26 P HA 0.036 nan 4.420 nan 0.000 0.274 26 P C -0.771 176.484 177.300 -0.076 0.000 1.237 26 P CA -0.419 62.550 63.100 -0.219 0.000 0.793 26 P CB 1.315 32.747 31.700 -0.447 0.000 0.977 27 S N 0.390 116.035 115.700 -0.092 0.000 2.464 27 S HA 0.174 4.644 4.470 -0.000 0.000 0.313 27 S C 1.428 175.985 174.600 -0.070 0.000 1.078 27 S CA -0.260 57.934 58.200 -0.010 0.000 1.096 27 S CB -0.660 62.567 63.200 0.045 0.000 1.032 27 S HN 0.441 nan 8.310 nan 0.000 0.498 28 S N 3.849 119.513 115.700 -0.061 0.000 2.423 28 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 28 S C 1.908 176.478 174.600 -0.049 0.000 1.014 28 S CA 0.965 59.123 58.200 -0.071 0.000 0.965 28 S CB -0.700 62.464 63.200 -0.059 0.000 0.785 28 S HN 0.744 nan 8.310 nan 0.000 0.495 29 G N 1.824 110.606 108.800 -0.029 0.000 2.394 29 G HA2 0.077 4.037 3.960 -0.000 0.000 0.214 29 G HA3 0.077 4.037 3.960 -0.000 0.000 0.214 29 G C 1.451 176.341 174.900 -0.017 0.000 1.176 29 G CA 0.661 45.750 45.100 -0.018 0.000 0.786 29 G HN 0.491 nan 8.290 nan 0.000 0.533 30 L N -0.135 121.077 121.223 -0.018 0.000 2.156 30 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 30 L C 2.802 179.648 176.870 -0.039 0.000 1.095 30 L CA 0.790 55.615 54.840 -0.026 0.000 0.770 30 L CB -0.157 41.879 42.059 -0.038 0.000 0.914 30 L HN 0.282 nan 8.230 nan 0.000 0.439 31 Q N -0.249 119.514 119.800 -0.061 0.000 2.360 31 Q HA 0.108 4.448 4.340 -0.000 0.000 0.202 31 Q C -0.134 175.851 176.000 -0.025 0.000 0.915 31 Q CA -0.221 55.547 55.803 -0.058 0.000 0.943 31 Q CB 0.495 29.152 28.738 -0.135 0.000 1.064 31 Q HN 0.231 nan 8.270 nan 0.000 0.511 32 R N 0.774 121.259 120.500 -0.024 0.000 3.264 32 R HA -0.170 4.170 4.340 -0.000 0.000 0.251 32 R C -1.078 175.198 176.300 -0.040 0.000 0.971 32 R CA 0.379 56.468 56.100 -0.018 0.000 0.658 32 R CB -2.108 28.203 30.300 0.017 0.000 1.095 32 R HN 0.262 nan 8.270 nan 0.000 0.443 33 L N 1.004 122.195 121.223 -0.054 0.000 2.296 33 L HA 0.305 4.645 4.340 -0.000 0.000 0.286 33 L C 1.178 178.014 176.870 -0.057 0.000 1.023 33 L CA -0.618 54.186 54.840 -0.059 0.000 0.812 33 L CB 1.864 43.874 42.059 -0.081 0.000 1.223 33 L HN 0.235 nan 8.230 nan 0.000 0.421 34 S N 1.860 117.527 115.700 -0.056 0.000 2.587 34 S HA 0.100 4.570 4.470 -0.000 0.000 0.260 34 S C 1.342 175.909 174.600 -0.054 0.000 1.353 34 S CA -0.802 57.365 58.200 -0.054 0.000 0.995 34 S CB 1.113 64.280 63.200 -0.056 0.000 0.912 34 S HN 0.330 nan 8.310 nan 0.000 0.568 35 V N 1.249 121.132 119.914 -0.051 0.000 2.282 35 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 35 V C 2.215 178.271 176.094 -0.064 0.000 1.057 35 V CA 2.496 64.765 62.300 -0.052 0.000 1.032 35 V CB -1.113 30.683 31.823 -0.046 0.000 0.645 35 V HN 0.837 nan 8.190 nan 0.000 0.447 36 D N -0.585 119.774 120.400 -0.069 0.000 2.149 36 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 36 D C 1.824 178.053 176.300 -0.119 0.000 0.972 36 D CA 0.732 54.679 54.000 -0.088 0.000 0.835 36 D CB -0.261 40.493 40.800 -0.076 0.000 0.966 36 D HN 0.292 nan 8.370 nan 0.000 0.476 37 L N 0.404 121.573 121.223 -0.091 0.000 2.217 37 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 37 L C 2.007 178.836 176.870 -0.068 0.000 1.107 37 L CA 1.255 56.045 54.840 -0.085 0.000 0.783 37 L CB -0.479 41.568 42.059 -0.020 0.000 0.919 37 L HN -0.149 nan 8.230 nan 0.000 0.442 38 S N -0.710 114.955 115.700 -0.059 0.000 2.383 38 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 38 S C 1.949 176.539 174.600 -0.018 0.000 1.026 38 S CA 1.071 59.250 58.200 -0.035 0.000 0.981 38 S CB -0.191 62.977 63.200 -0.052 0.000 0.818 38 S HN 0.413 nan 8.310 nan 0.000 0.472 39 K N 1.411 121.761 120.400 -0.082 0.000 2.097 39 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 39 K C 1.825 178.294 176.600 -0.218 0.000 1.050 39 K CA 1.150 57.371 56.287 -0.111 0.000 0.938 39 K CB -0.074 32.354 32.500 -0.120 0.000 0.718 39 K HN 0.212 nan 8.250 nan 0.000 0.442 40 K N -0.529 119.635 120.400 -0.394 0.000 2.103 40 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 40 K C 2.087 178.207 176.600 -0.799 0.000 1.052 40 K CA 1.285 57.020 56.287 -0.920 0.000 0.945 40 K CB -0.306 31.321 32.500 -1.455 0.000 0.722 40 K HN 0.165 nan 8.250 nan 0.000 0.443 41 Y N 2.118 122.195 120.300 -0.372 0.000 2.114 41 Y HA -0.323 4.226 4.550 -0.000 0.000 0.282 41 Y C 2.289 178.228 175.900 0.066 0.000 1.165 41 Y CA 2.056 60.175 58.100 0.031 0.000 1.148 41 Y CB -0.423 38.098 38.460 0.101 0.000 0.972 41 Y HN -0.016 nan 8.280 nan 0.000 0.504 42 T N 0.171 114.852 114.554 0.211 0.000 2.708 42 T HA -0.191 4.158 4.350 -0.000 0.000 0.266 42 T C 1.580 176.311 174.700 0.053 0.000 1.037 42 T CA 1.824 64.025 62.100 0.167 0.000 1.146 42 T CB -0.266 68.680 68.868 0.130 0.000 0.865 42 T HN 0.462 nan 8.240 nan 0.000 0.435 43 E N -0.125 120.025 120.200 -0.084 0.000 2.110 43 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 43 E C 2.107 178.707 176.600 -0.001 0.000 0.988 43 E CA 0.926 57.269 56.400 -0.096 0.000 0.804 43 E CB -0.066 29.493 29.700 -0.235 0.000 0.745 43 E HN 0.520 nan 8.360 nan 0.000 0.458 44 W N 0.522 121.762 121.300 -0.100 0.000 2.358 44 W HA -0.102 4.557 4.660 -0.000 0.000 0.303 44 W C 1.985 178.434 176.519 -0.116 0.000 1.208 44 W CA 1.223 58.472 57.345 -0.160 0.000 1.274 44 W CB -1.057 28.210 29.460 -0.322 0.000 1.138 44 W HN 0.338 nan 8.180 nan 0.000 0.515 45 H N -0.996 118.160 119.070 0.144 0.000 2.357 45 H HA -0.037 4.519 4.556 -0.000 0.000 0.301 45 H C 2.356 177.764 175.328 0.132 0.000 1.082 45 H CA 1.625 57.714 56.048 0.069 0.000 1.342 45 H CB 0.003 29.728 29.762 -0.062 0.000 1.389 45 H HN -0.052 nan 8.280 nan 0.000 0.511 46 R N -0.230 120.405 120.500 0.225 0.000 2.115 46 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 46 R C 2.541 178.941 176.300 0.166 0.000 1.111 46 R CA 1.212 57.413 56.100 0.168 0.000 0.976 46 R CB -0.150 30.217 30.300 0.111 0.000 0.870 46 R HN 0.142 nan 8.270 nan 0.000 0.445 47 S N -0.165 115.636 115.700 0.168 0.000 2.406 47 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 47 S C 1.712 176.409 174.600 0.162 0.000 1.020 47 S CA 0.715 59.001 58.200 0.143 0.000 0.965 47 S CB -0.196 63.088 63.200 0.139 0.000 0.798 47 S HN 0.394 nan 8.310 nan 0.000 0.488 48 Y N 1.385 121.754 120.300 0.114 0.000 2.128 48 Y HA -0.122 4.428 4.550 -0.000 0.000 0.284 48 Y C 2.080 178.059 175.900 0.132 0.000 1.154 48 Y CA 1.876 60.044 58.100 0.113 0.000 1.149 48 Y CB -0.387 38.143 38.460 0.117 0.000 0.976 48 Y HN 0.348 nan 8.280 nan 0.000 0.505 49 L N 0.184 121.593 121.223 0.311 0.000 2.017 49 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 49 L C 2.144 179.143 176.870 0.215 0.000 1.073 49 L CA 1.788 56.797 54.840 0.281 0.000 0.745 49 L CB -0.776 41.440 42.059 0.262 0.000 0.894 49 L HN 0.312 nan 8.230 nan 0.000 0.432 50 I N -0.939 119.709 120.570 0.131 0.000 2.286 50 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 50 I C 2.054 178.146 176.117 -0.041 0.000 1.115 50 I CA 1.722 63.035 61.300 0.020 0.000 1.392 50 I CB -0.579 37.432 38.000 0.018 0.000 1.065 50 I HN 0.311 nan 8.210 nan 0.000 0.418 51 T N 0.951 115.498 114.554 -0.011 0.000 2.942 51 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 51 T C 1.812 176.540 174.700 0.046 0.000 1.062 51 T CA 0.707 62.802 62.100 -0.008 0.000 1.139 51 T CB -0.182 68.674 68.868 -0.020 0.000 0.883 51 T HN 0.184 nan 8.240 nan 0.000 0.468 52 L N 1.948 123.173 121.223 0.004 0.000 2.046 52 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 52 L C 2.335 179.253 176.870 0.080 0.000 1.077 52 L CA 1.888 56.773 54.840 0.075 0.000 0.747 52 L CB -0.553 41.583 42.059 0.128 0.000 0.896 52 L HN 0.074 nan 8.230 nan 0.000 0.432 53 K N -0.198 120.178 120.400 -0.040 0.000 2.063 53 K HA -0.291 4.029 4.320 -0.000 0.000 0.208 53 K C 2.338 178.794 176.600 -0.240 0.000 1.048 53 K CA 1.992 58.083 56.287 -0.328 0.000 0.928 53 K CB -0.252 31.700 32.500 -0.912 0.000 0.713 53 K HN 0.405 nan 8.250 nan 0.000 0.442 54 K N -0.370 119.895 120.400 -0.226 0.000 2.063 54 K HA -0.153 4.166 4.320 -0.000 0.000 0.208 54 K C 1.710 178.081 176.600 -0.381 0.000 1.048 54 K CA 1.634 57.722 56.287 -0.331 0.000 0.928 54 K CB -0.126 32.115 32.500 -0.432 0.000 0.713 54 K HN 0.126 nan 8.250 nan 0.000 0.442 55 F N -0.150 119.757 119.950 -0.072 0.000 2.615 55 F HA 0.125 4.652 4.527 -0.000 0.000 0.297 55 F C 0.669 176.459 175.800 -0.017 0.000 1.124 55 F CA 0.164 58.140 58.000 -0.039 0.000 1.451 55 F CB 0.706 39.685 39.000 -0.035 0.000 1.103 55 F HN -0.141 nan 8.300 nan 0.000 0.569 56 S N -0.610 115.161 115.700 0.119 0.000 2.545 56 S HA 0.245 4.715 4.470 -0.000 0.000 0.259 56 S C 0.640 175.284 174.600 0.073 0.000 1.092 56 S CA -0.825 57.432 58.200 0.095 0.000 1.054 56 S CB 0.638 63.907 63.200 0.115 0.000 1.146 56 S HN 0.231 nan 8.310 nan 0.000 0.447 57 R N 3.590 124.118 120.500 0.048 0.000 2.094 57 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 57 R C 2.229 178.593 176.300 0.106 0.000 1.137 57 R CA 2.075 58.218 56.100 0.072 0.000 0.943 57 R CB -0.252 30.073 30.300 0.041 0.000 0.850 57 R HN 0.706 nan 8.270 nan 0.000 0.433 58 R N -0.191 120.350 120.500 0.069 0.000 2.073 58 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 58 R C 2.169 178.465 176.300 -0.007 0.000 1.134 58 R CA 1.669 57.801 56.100 0.053 0.000 0.952 58 R CB -0.347 29.995 30.300 0.069 0.000 0.850 58 R HN 0.355 nan 8.270 nan 0.000 0.433 59 A N 0.399 123.178 122.820 -0.068 0.000 1.873 59 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 59 A C 2.010 179.409 177.584 -0.309 0.000 1.186 59 A CA 1.280 53.064 52.037 -0.422 0.000 0.616 59 A CB -0.840 17.879 19.000 -0.468 0.000 0.823 59 A HN 0.537 nan 8.150 nan 0.000 0.442 60 F N 1.337 121.168 119.950 -0.197 0.000 2.126 60 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 60 F C 2.276 178.021 175.800 -0.092 0.000 1.096 60 F CA 1.626 59.555 58.000 -0.118 0.000 1.255 60 F CB -0.704 38.259 39.000 -0.062 0.000 0.997 60 F HN 0.196 nan 8.300 nan 0.000 0.479 61 G N -0.022 108.747 108.800 -0.052 0.000 2.418 61 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 61 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 61 G C 1.764 176.559 174.900 -0.176 0.000 1.158 61 G CA 0.880 45.911 45.100 -0.115 0.000 0.771 61 G HN 0.350 nan 8.290 nan 0.000 0.545 62 K N -0.260 120.055 120.400 -0.141 0.000 2.057 62 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 62 K C 2.616 179.139 176.600 -0.129 0.000 1.049 62 K CA 1.069 57.300 56.287 -0.093 0.000 0.931 62 K CB -0.231 32.258 32.500 -0.018 0.000 0.714 62 K HN 0.212 nan 8.250 nan 0.000 0.440 63 V N 1.351 121.128 119.914 -0.229 0.000 2.307 63 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 63 V C 1.950 177.894 176.094 -0.249 0.000 1.045 63 V CA 2.133 64.318 62.300 -0.192 0.000 1.024 63 V CB -0.445 31.265 31.823 -0.188 0.000 0.651 63 V HN 0.386 nan 8.190 nan 0.000 0.449 64 D N 0.085 120.203 120.400 -0.471 0.000 2.104 64 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 64 D C 2.181 178.340 176.300 -0.235 0.000 0.994 64 D CA 1.617 55.333 54.000 -0.472 0.000 0.830 64 D CB -0.091 40.189 40.800 -0.867 0.000 0.959 64 D HN 0.340 nan 8.370 nan 0.000 0.452 65 K N -0.224 120.063 120.400 -0.187 0.000 2.032 65 K HA -0.070 4.249 4.320 -0.000 0.000 0.209 65 K C 2.186 178.750 176.600 -0.060 0.000 1.048 65 K CA 1.293 57.523 56.287 -0.095 0.000 0.927 65 K CB -0.201 32.263 32.500 -0.061 0.000 0.712 65 K HN 0.175 nan 8.250 nan 0.000 0.441 66 A N 0.913 123.703 122.820 -0.050 0.000 2.014 66 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 66 A C 2.035 179.609 177.584 -0.017 0.000 1.163 66 A CA 1.066 53.098 52.037 -0.009 0.000 0.652 66 A CB -0.354 18.656 19.000 0.016 0.000 0.808 66 A HN 0.268 nan 8.150 nan 0.000 0.449 67 M N -1.174 118.397 119.600 -0.048 0.000 2.132 67 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 67 M C 2.108 178.382 176.300 -0.044 0.000 1.065 67 M CA 1.463 56.736 55.300 -0.044 0.000 1.122 67 M CB 0.012 32.574 32.600 -0.065 0.000 1.365 67 M HN 0.315 nan 8.290 nan 0.000 0.411 68 R N -0.445 120.021 120.500 -0.057 0.000 2.240 68 R HA 0.008 4.348 4.340 -0.000 0.000 0.203 68 R C 2.007 178.260 176.300 -0.078 0.000 1.011 68 R CA 1.305 57.371 56.100 -0.056 0.000 1.007 68 R CB -0.055 30.214 30.300 -0.052 0.000 0.911 68 R HN 0.452 nan 8.270 nan 0.000 0.468 69 S N -1.128 114.529 115.700 -0.073 0.000 2.556 69 S HA 0.121 4.591 4.470 -0.000 0.000 0.216 69 S C 0.709 175.227 174.600 -0.136 0.000 0.970 69 S CA -0.554 57.581 58.200 -0.108 0.000 0.912 69 S CB 0.329 63.513 63.200 -0.027 0.000 0.790 69 S HN 0.045 nan 8.310 nan 0.000 0.504 70 S N 1.012 116.671 115.700 -0.069 0.000 2.549 70 S HA 0.431 4.901 4.470 -0.000 0.000 0.286 70 S C -0.511 174.059 174.600 -0.051 0.000 1.314 70 S CA -0.422 57.784 58.200 0.011 0.000 1.062 70 S CB -0.244 62.960 63.200 0.006 0.000 0.865 70 S HN 0.374 nan 8.310 nan 0.000 0.498 71 F N 4.706 124.670 119.950 0.022 0.000 2.403 71 F HA 0.392 4.919 4.527 -0.000 0.000 0.326 71 F C -1.161 174.670 175.800 0.052 0.000 1.081 71 F CA -1.929 56.097 58.000 0.044 0.000 1.041 71 F CB 0.914 39.938 39.000 0.039 0.000 1.234 71 F HN 0.439 nan 8.300 nan 0.000 0.503 72 P HA -0.202 nan 4.420 nan 0.000 0.216 72 P C 1.716 179.179 177.300 0.273 0.000 1.154 72 P CA 1.309 64.588 63.100 0.298 0.000 0.865 72 P CB 0.037 31.938 31.700 0.335 0.000 0.789 73 V N -1.208 118.819 119.914 0.190 0.000 2.343 73 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 73 V C 2.399 178.545 176.094 0.086 0.000 1.051 73 V CA 2.002 64.353 62.300 0.086 0.000 1.036 73 V CB -1.160 30.676 31.823 0.022 0.000 0.654 73 V HN 0.106 nan 8.190 nan 0.000 0.451 74 M N 0.126 119.778 119.600 0.086 0.000 2.117 74 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 74 M C 2.091 178.361 176.300 -0.049 0.000 1.065 74 M CA 1.748 57.067 55.300 0.033 0.000 1.114 74 M CB -0.619 32.024 32.600 0.071 0.000 1.361 74 M HN 0.362 nan 8.290 nan 0.000 0.408 75 N N -0.244 118.376 118.700 -0.133 0.000 2.142 75 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 75 N C 1.582 176.766 175.510 -0.544 0.000 1.023 75 N CA 1.399 54.153 53.050 -0.494 0.000 0.852 75 N CB -0.568 37.359 38.487 -0.934 0.000 0.998 75 N HN 0.376 nan 8.380 nan 0.000 0.424 76 Y N 1.414 121.498 120.300 -0.360 0.000 2.151 76 Y HA -0.157 4.393 4.550 -0.000 0.000 0.284 76 Y C 2.605 178.491 175.900 -0.024 0.000 1.166 76 Y CA 1.624 59.664 58.100 -0.100 0.000 1.163 76 Y CB -0.853 37.556 38.460 -0.085 0.000 0.974 76 Y HN 0.109 nan 8.280 nan 0.000 0.511 77 G N -1.415 107.436 108.800 0.084 0.000 2.440 77 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 77 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 77 G C 1.746 176.631 174.900 -0.023 0.000 1.154 77 G CA 1.669 46.776 45.100 0.011 0.000 0.767 77 G HN 0.353 nan 8.290 nan 0.000 0.552 78 T N -0.250 114.268 114.554 -0.060 0.000 2.777 78 T HA -0.148 4.201 4.350 -0.000 0.000 0.266 78 T C 1.945 176.622 174.700 -0.039 0.000 1.040 78 T CA 1.294 63.346 62.100 -0.081 0.000 1.141 78 T CB -0.344 68.465 68.868 -0.097 0.000 0.868 78 T HN 0.393 nan 8.240 nan 0.000 0.444 79 Y N 1.728 121.963 120.300 -0.109 0.000 2.128 79 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 79 Y C 2.000 177.899 175.900 -0.001 0.000 1.154 79 Y CA 1.280 59.363 58.100 -0.029 0.000 1.149 79 Y CB -0.489 37.983 38.460 0.019 0.000 0.976 79 Y HN 0.106 nan 8.280 nan 0.000 0.505 80 L N -0.010 121.289 121.223 0.127 0.000 2.027 80 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 80 L C 2.784 179.622 176.870 -0.053 0.000 1.074 80 L CA 1.698 56.591 54.840 0.088 0.000 0.745 80 L CB -0.618 41.585 42.059 0.240 0.000 0.898 80 L HN 0.174 nan 8.230 nan 0.000 0.433 81 R N -0.298 120.129 120.500 -0.123 0.000 2.096 81 R HA -0.199 4.141 4.340 -0.000 0.000 0.240 81 R C 2.145 178.259 176.300 -0.309 0.000 1.139 81 R CA 2.374 58.233 56.100 -0.403 0.000 0.952 81 R CB -0.358 29.547 30.300 -0.659 0.000 0.854 81 R HN 0.271 nan 8.270 nan 0.000 0.436 82 T N 0.636 115.049 114.554 -0.236 0.000 2.732 82 T HA -0.085 4.265 4.350 -0.000 0.000 0.261 82 T C 1.838 176.435 174.700 -0.172 0.000 1.040 82 T CA 1.456 63.454 62.100 -0.170 0.000 1.145 82 T CB -0.245 68.559 68.868 -0.106 0.000 0.866 82 T HN 0.356 nan 8.240 nan 0.000 0.427 83 V N 0.778 120.522 119.914 -0.284 0.000 2.515 83 V HA 0.083 4.203 4.120 -0.000 0.000 0.250 83 V C 2.508 178.516 176.094 -0.143 0.000 1.058 83 V CA 1.832 63.975 62.300 -0.262 0.000 1.064 83 V CB -1.592 29.962 31.823 -0.448 0.000 0.675 83 V HN 0.446 nan 8.190 nan 0.000 0.461 84 G N 0.679 109.410 108.800 -0.115 0.000 2.421 84 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 84 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 84 G C 1.547 176.431 174.900 -0.026 0.000 1.171 84 G CA 1.282 46.359 45.100 -0.038 0.000 0.775 84 G HN 0.545 nan 8.290 nan 0.000 0.543 85 I N 0.987 121.530 120.570 -0.044 0.000 2.179 85 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 85 I C 2.318 178.425 176.117 -0.017 0.000 1.088 85 I CA 1.292 62.578 61.300 -0.025 0.000 1.357 85 I CB -0.221 37.758 38.000 -0.034 0.000 1.051 85 I HN 0.037 nan 8.210 nan 0.000 0.409 86 D N 1.031 121.416 120.400 -0.024 0.000 2.117 86 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 86 D C 2.264 178.568 176.300 0.008 0.000 0.987 86 D CA 1.557 55.558 54.000 0.002 0.000 0.829 86 D CB -0.220 40.574 40.800 -0.010 0.000 0.961 86 D HN 0.349 nan 8.370 nan 0.000 0.460 87 A N 0.968 123.782 122.820 -0.010 0.000 1.902 87 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 87 A C 2.306 179.899 177.584 0.015 0.000 1.181 87 A CA 2.267 54.306 52.037 0.003 0.000 0.623 87 A CB -0.698 18.298 19.000 -0.007 0.000 0.818 87 A HN 0.241 nan 8.150 nan 0.000 0.443 88 A N -0.093 122.731 122.820 0.007 0.000 1.898 88 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 88 A C 2.126 179.716 177.584 0.010 0.000 1.181 88 A CA 1.474 53.515 52.037 0.008 0.000 0.620 88 A CB -0.599 18.396 19.000 -0.009 0.000 0.819 88 A HN 0.489 nan 8.150 nan 0.000 0.442 89 I N -0.341 120.224 120.570 -0.008 0.000 2.163 89 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 89 I C 2.395 178.514 176.117 0.004 0.000 1.085 89 I CA 1.288 62.577 61.300 -0.019 0.000 1.347 89 I CB -0.333 37.659 38.000 -0.013 0.000 1.044 89 I HN 0.294 nan 8.210 nan 0.000 0.408 90 L N 0.080 121.322 121.223 0.032 0.000 2.083 90 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 90 L C 2.540 179.428 176.870 0.031 0.000 1.083 90 L CA 1.330 56.202 54.840 0.055 0.000 0.752 90 L CB -0.594 41.530 42.059 0.108 0.000 0.899 90 L HN 0.258 nan 8.230 nan 0.000 0.433 91 E N -0.375 119.851 120.200 0.043 0.000 2.085 91 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 91 E C 2.077 178.701 176.600 0.040 0.000 0.994 91 E CA 1.473 57.898 56.400 0.041 0.000 0.801 91 E CB -0.147 29.584 29.700 0.051 0.000 0.743 91 E HN 0.366 nan 8.360 nan 0.000 0.453 92 F N 1.319 121.206 119.950 -0.106 0.000 2.102 92 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 92 F C 2.086 177.774 175.800 -0.186 0.000 1.105 92 F CA 0.958 58.873 58.000 -0.142 0.000 1.239 92 F CB -0.054 38.840 39.000 -0.175 0.000 0.991 92 F HN -0.023 nan 8.300 nan 0.000 0.474 93 L N -0.372 120.764 121.223 -0.145 0.000 2.127 93 L HA -0.204 4.135 4.340 -0.000 0.000 0.211 93 L C 2.467 179.205 176.870 -0.220 0.000 1.089 93 L CA 1.197 55.834 54.840 -0.339 0.000 0.757 93 L CB -1.406 40.180 42.059 -0.789 0.000 0.899 93 L HN 0.078 nan 8.230 nan 0.000 0.434 94 V N 0.199 120.040 119.914 -0.122 0.000 2.332 94 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 94 V C 2.742 178.767 176.094 -0.114 0.000 1.055 94 V CA 1.783 64.047 62.300 -0.061 0.000 1.038 94 V CB -0.847 30.962 31.823 -0.023 0.000 0.651 94 V HN 0.504 nan 8.190 nan 0.000 0.450 95 A N -0.583 122.117 122.820 -0.201 0.000 2.016 95 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 95 A C 1.027 178.432 177.584 -0.298 0.000 1.162 95 A CA 0.881 52.775 52.037 -0.238 0.000 0.662 95 A CB -0.134 18.690 19.000 -0.294 0.000 0.812 95 A HN 0.608 nan 8.150 nan 0.000 0.450 96 N N -0.409 118.047 118.700 -0.406 0.000 2.609 96 N HA 0.143 4.883 4.740 -0.000 0.000 0.268 96 N C 0.124 175.486 175.510 -0.246 0.000 1.106 96 N CA -0.080 52.727 53.050 -0.404 0.000 0.823 96 N CB 1.654 39.687 38.487 -0.757 0.000 1.263 96 N HN 0.517 nan 8.380 nan 0.000 0.533 97 E N 2.117 122.242 120.200 -0.125 0.000 2.070 97 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 97 E C 0.262 176.877 176.600 0.024 0.000 1.004 97 E CA 1.417 57.810 56.400 -0.012 0.000 0.805 97 E CB 0.334 30.056 29.700 0.037 0.000 0.744 97 E HN 0.308 nan 8.360 nan 0.000 0.451 98 K N 0.399 120.784 120.400 -0.026 0.000 2.240 98 K HA 0.362 4.681 4.320 -0.000 0.000 0.271 98 K C -1.562 175.002 176.600 -0.060 0.000 1.018 98 K CA -0.569 55.715 56.287 -0.004 0.000 0.874 98 K CB 1.450 33.923 32.500 -0.045 0.000 1.098 98 K HN -0.038 nan 8.250 nan 0.000 0.458 99 V N 3.332 123.224 119.914 -0.037 0.000 3.188 99 V HA 0.336 4.456 4.120 -0.000 0.000 0.305 99 V C -1.389 174.661 176.094 -0.073 0.000 1.232 99 V CA -1.051 61.211 62.300 -0.063 0.000 1.043 99 V CB 2.094 33.898 31.823 -0.032 0.000 1.068 99 V HN 0.883 nan 8.190 nan 0.000 0.439 100 Q N 0.979 120.693 119.800 -0.144 0.000 2.340 100 Q HA 0.830 5.170 4.340 -0.000 0.000 0.268 100 Q C -1.830 173.998 176.000 -0.286 0.000 1.031 100 Q CA -0.727 54.969 55.803 -0.179 0.000 0.804 100 Q CB 2.395 31.016 28.738 -0.194 0.000 1.286 100 Q HN 0.431 nan 8.270 nan 0.000 0.448 101 V N 2.676 122.412 119.914 -0.297 0.000 2.435 101 V HA 0.424 4.544 4.120 -0.000 0.000 0.290 101 V C -0.400 175.352 176.094 -0.569 0.000 1.030 101 V CA -0.749 61.274 62.300 -0.462 0.000 0.881 101 V CB 1.724 33.235 31.823 -0.519 0.000 0.983 101 V HN 0.696 nan 8.190 nan 0.000 0.445 102 V N 4.345 123.943 119.914 -0.527 0.000 2.349 102 V HA 0.391 4.511 4.120 -0.000 0.000 0.284 102 V C -0.061 175.792 176.094 -0.400 0.000 1.014 102 V CA -0.639 61.406 62.300 -0.426 0.000 0.826 102 V CB 1.511 33.129 31.823 -0.343 0.000 1.009 102 V HN 0.856 nan 8.190 nan 0.000 0.431 103 N N 5.570 124.057 118.700 -0.354 0.000 2.462 103 N HA 0.379 5.119 4.740 -0.000 0.000 0.242 103 N C -0.755 174.704 175.510 -0.085 0.000 1.010 103 N CA -0.280 52.652 53.050 -0.196 0.000 0.939 103 N CB 1.078 39.516 38.487 -0.082 0.000 1.127 103 N HN 0.608 nan 8.380 nan 0.000 0.509 104 L N 2.214 123.393 121.223 -0.073 0.000 2.281 104 L HA 0.333 4.673 4.340 -0.000 0.000 0.285 104 L C 1.348 178.240 176.870 0.037 0.000 1.074 104 L CA -0.647 54.182 54.840 -0.019 0.000 0.817 104 L CB 0.980 43.042 42.059 0.005 0.000 1.168 104 L HN 0.713 nan 8.230 nan 0.000 0.434 105 G N 2.283 111.095 108.800 0.019 0.000 2.333 105 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.296 105 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.296 105 G C 0.883 175.829 174.900 0.076 0.000 1.059 105 G CA 0.232 45.356 45.100 0.040 0.000 1.050 105 G HN 1.003 nan 8.290 nan 0.000 0.508 106 C N -1.005 118.340 119.300 0.074 0.000 2.432 106 C HA 0.441 4.901 4.460 -0.000 0.000 0.280 106 C C 2.807 177.854 174.990 0.095 0.000 1.353 106 C CA 0.531 59.609 59.018 0.100 0.000 1.766 106 C CB -1.268 26.554 27.740 0.136 0.000 1.924 106 C HN 2.393 nan 8.230 nan 0.000 0.509 107 G N 1.174 110.030 108.800 0.093 0.000 2.661 107 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.327 107 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.327 107 G C 0.858 175.808 174.900 0.084 0.000 1.320 107 G CA 0.920 46.077 45.100 0.095 0.000 0.997 107 G HN 0.854 nan 8.290 nan 0.000 0.543 108 S N 1.261 116.986 115.700 0.041 0.000 2.634 108 S HA 0.224 4.694 4.470 -0.000 0.000 0.221 108 S C 0.531 174.994 174.600 -0.228 0.000 0.952 108 S CA 0.506 58.637 58.200 -0.115 0.000 0.930 108 S CB 0.039 63.158 63.200 -0.134 0.000 0.780 108 S HN 0.686 nan 8.310 nan 0.000 0.498 109 D N 1.663 122.020 120.400 -0.072 0.000 2.493 109 D HA 0.018 4.658 4.640 -0.000 0.000 0.240 109 D C 0.397 176.630 176.300 -0.113 0.000 1.142 109 D CA 0.416 54.389 54.000 -0.046 0.000 0.872 109 D CB 0.441 41.269 40.800 0.047 0.000 1.173 109 D HN 0.177 nan 8.370 nan 0.000 0.467 110 L N 3.938 125.091 121.223 -0.117 0.000 3.014 110 L HA 0.181 4.521 4.340 -0.000 0.000 0.263 110 L C 1.999 178.722 176.870 -0.246 0.000 1.207 110 L CA -0.242 54.438 54.840 -0.266 0.000 1.017 110 L CB 0.060 41.882 42.059 -0.395 0.000 1.360 110 L HN 0.413 nan 8.230 nan 0.000 0.560 111 R N 0.696 121.143 120.500 -0.089 0.000 2.237 111 R HA -0.137 4.203 4.340 -0.000 0.000 0.219 111 R C 2.186 178.387 176.300 -0.165 0.000 1.080 111 R CA 1.070 57.167 56.100 -0.005 0.000 0.995 111 R CB -0.301 30.070 30.300 0.118 0.000 0.875 111 R HN 0.337 nan 8.270 nan 0.000 0.462 112 M N 0.906 120.188 119.600 -0.530 0.000 2.213 112 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 112 M C 1.665 177.620 176.300 -0.575 0.000 1.062 112 M CA 1.686 56.445 55.300 -0.902 0.000 1.105 112 M CB -0.848 30.748 32.600 -1.674 0.000 1.385 112 M HN 0.267 nan 8.290 nan 0.000 0.417 113 L N 0.677 121.534 121.223 -0.610 0.000 1.994 113 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 113 L C -0.139 176.495 176.870 -0.395 0.000 1.071 113 L CA 1.456 55.844 54.840 -0.754 0.000 0.745 113 L CB -2.622 38.606 42.059 -1.384 0.000 0.892 113 L HN 0.241 nan 8.230 nan 0.000 0.431 114 P HA -0.136 nan 4.420 nan 0.000 0.217 114 P C 1.997 179.324 177.300 0.045 0.000 1.151 114 P CA 1.296 64.469 63.100 0.121 0.000 0.828 114 P CB 0.055 31.896 31.700 0.235 0.000 0.788 115 L N -1.315 119.939 121.223 0.052 0.000 2.046 115 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 115 L C 2.532 179.490 176.870 0.147 0.000 1.077 115 L CA 1.310 56.265 54.840 0.193 0.000 0.747 115 L CB -0.949 41.241 42.059 0.218 0.000 0.896 115 L HN -0.070 nan 8.230 nan 0.000 0.432 116 L N -0.821 120.401 121.223 -0.002 0.000 2.141 116 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 116 L C 2.648 179.504 176.870 -0.024 0.000 1.094 116 L CA 1.104 55.936 54.840 -0.014 0.000 0.763 116 L CB -0.386 41.607 42.059 -0.110 0.000 0.908 116 L HN 0.363 nan 8.230 nan 0.000 0.437 117 Q N -0.316 119.459 119.800 -0.041 0.000 2.187 117 Q HA -0.135 4.205 4.340 -0.000 0.000 0.199 117 Q C 2.220 178.153 176.000 -0.112 0.000 0.957 117 Q CA 1.111 56.891 55.803 -0.038 0.000 0.857 117 Q CB 0.166 28.925 28.738 0.035 0.000 0.929 117 Q HN 0.488 nan 8.270 nan 0.000 0.453 118 M N -0.841 118.638 119.600 -0.200 0.000 2.435 118 M HA 0.046 4.526 4.480 -0.000 0.000 0.265 118 M C -0.465 175.421 176.300 -0.690 0.000 1.104 118 M CA 0.662 55.650 55.300 -0.519 0.000 1.140 118 M CB 0.701 32.825 32.600 -0.793 0.000 1.372 118 M HN -0.030 nan 8.290 nan 0.000 0.456 119 F N -0.164 119.769 119.950 -0.029 0.000 2.532 119 F HA 0.346 4.873 4.527 -0.000 0.000 0.365 119 F C -1.911 173.836 175.800 -0.088 0.000 1.112 119 F CA -2.595 55.380 58.000 -0.042 0.000 1.082 119 F CB 0.409 39.408 39.000 -0.001 0.000 1.319 119 F HN -0.145 nan 8.300 nan 0.000 0.457 120 P HA -0.159 nan 4.420 nan 0.000 0.221 120 P C 0.652 177.784 177.300 -0.280 0.000 1.145 120 P CA 1.566 64.523 63.100 -0.238 0.000 0.795 120 P CB 0.143 31.587 31.700 -0.426 0.000 0.775 121 H N -1.493 117.635 119.070 0.096 0.000 2.486 121 H HA 0.311 4.867 4.556 -0.000 0.000 0.284 121 H C 0.405 175.761 175.328 0.047 0.000 1.103 121 H CA -0.683 55.398 56.048 0.055 0.000 1.089 121 H CB -0.077 29.706 29.762 0.034 0.000 1.603 121 H HN 0.171 nan 8.280 nan 0.000 0.557 122 L N 1.337 122.647 121.223 0.145 0.000 2.289 122 L HA 0.621 4.961 4.340 -0.000 0.000 0.285 122 L C -0.218 176.718 176.870 0.109 0.000 1.049 122 L CA -0.523 54.383 54.840 0.111 0.000 0.804 122 L CB 0.733 42.882 42.059 0.149 0.000 1.195 122 L HN 0.068 nan 8.230 nan 0.000 0.428 123 A N 4.717 127.585 122.820 0.079 0.000 2.330 123 A HA 0.635 4.955 4.320 -0.000 0.000 0.329 123 A C -1.823 175.837 177.584 0.127 0.000 1.135 123 A CA -0.436 51.656 52.037 0.091 0.000 0.817 123 A CB 1.079 20.100 19.000 0.035 0.000 1.269 123 A HN 0.764 nan 8.150 nan 0.000 0.469 124 Y N 0.434 120.744 120.300 0.017 0.000 2.433 124 Y HA 0.533 5.083 4.550 -0.000 0.000 0.337 124 Y C -1.308 174.588 175.900 -0.008 0.000 1.026 124 Y CA -0.599 57.524 58.100 0.040 0.000 1.037 124 Y CB 2.163 40.709 38.460 0.143 0.000 1.245 124 Y HN 0.516 nan 8.280 nan 0.000 0.443 125 V N 5.124 125.009 119.914 -0.049 0.000 2.483 125 V HA 0.321 4.441 4.120 -0.000 0.000 0.297 125 V C -1.143 174.932 176.094 -0.032 0.000 1.027 125 V CA -0.777 61.486 62.300 -0.062 0.000 0.855 125 V CB 1.636 33.406 31.823 -0.089 0.000 0.995 125 V HN 0.669 nan 8.190 nan 0.000 0.424 126 D N 4.305 124.738 120.400 0.055 0.000 2.233 126 D HA 0.632 5.272 4.640 -0.000 0.000 0.240 126 D C -0.603 175.727 176.300 0.050 0.000 1.074 126 D CA 0.040 54.124 54.000 0.140 0.000 0.838 126 D CB 1.713 42.667 40.800 0.256 0.000 1.124 126 D HN 0.392 nan 8.370 nan 0.000 0.475 127 I N 2.317 122.907 120.570 0.034 0.000 2.466 127 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 127 I C -0.140 175.981 176.117 0.007 0.000 1.026 127 I CA -0.606 60.700 61.300 0.010 0.000 1.078 127 I CB 2.064 40.053 38.000 -0.018 0.000 1.249 127 I HN 0.131 nan 8.210 nan 0.000 0.429 128 D N 3.378 123.782 120.400 0.005 0.000 2.677 128 D HA 0.291 4.931 4.640 -0.000 0.000 0.298 128 D C -1.104 175.198 176.300 0.003 0.000 1.250 128 D CA -0.472 53.520 54.000 -0.013 0.000 0.888 128 D CB 1.828 42.662 40.800 0.057 0.000 1.397 128 D HN 0.235 nan 8.370 nan 0.000 0.461 129 Y N 1.575 121.888 120.300 0.022 0.000 2.652 129 Y HA -0.099 4.451 4.550 -0.000 0.000 0.344 129 Y C 2.157 178.064 175.900 0.010 0.000 1.254 129 Y CA 0.417 58.524 58.100 0.011 0.000 1.480 129 Y CB 0.390 38.851 38.460 0.001 0.000 1.345 129 Y HN 0.370 nan 8.280 nan 0.000 0.617 130 N N 1.414 120.235 118.700 0.203 0.000 2.061 130 N HA -0.255 4.484 4.740 -0.000 0.000 0.193 130 N C 1.197 176.754 175.510 0.079 0.000 1.030 130 N CA 2.194 55.304 53.050 0.100 0.000 0.856 130 N CB 0.087 38.615 38.487 0.068 0.000 1.023 130 N HN 0.742 nan 8.380 nan 0.000 0.424 131 E N 0.039 120.282 120.200 0.071 0.000 2.150 131 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 131 E C 2.172 178.811 176.600 0.064 0.000 0.985 131 E CA 0.909 57.335 56.400 0.043 0.000 0.814 131 E CB -0.063 29.639 29.700 0.003 0.000 0.752 131 E HN 0.298 nan 8.360 nan 0.000 0.466 132 S N -0.013 115.746 115.700 0.098 0.000 2.357 132 S HA -0.121 4.349 4.470 -0.000 0.000 0.221 132 S C 2.258 176.920 174.600 0.104 0.000 1.031 132 S CA 1.142 59.407 58.200 0.109 0.000 0.982 132 S CB -0.330 62.949 63.200 0.131 0.000 0.853 132 S HN 0.330 nan 8.310 nan 0.000 0.458 133 V N 0.844 120.816 119.914 0.097 0.000 2.515 133 V HA -0.062 4.058 4.120 -0.000 0.000 0.250 133 V C 2.060 178.186 176.094 0.054 0.000 1.058 133 V CA 1.344 63.694 62.300 0.084 0.000 1.064 133 V CB -0.706 31.163 31.823 0.076 0.000 0.675 133 V HN 0.220 nan 8.190 nan 0.000 0.461 134 E N 0.617 120.839 120.200 0.037 0.000 2.051 134 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 134 E C 2.119 178.688 176.600 -0.051 0.000 0.991 134 E CA 1.735 58.135 56.400 -0.001 0.000 0.799 134 E CB -0.386 29.315 29.700 0.003 0.000 0.748 134 E HN 0.608 nan 8.360 nan 0.000 0.449 135 L N 1.677 122.884 121.223 -0.027 0.000 2.046 135 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 135 L C 2.338 179.152 176.870 -0.093 0.000 1.077 135 L CA 1.841 56.631 54.840 -0.083 0.000 0.747 135 L CB -0.367 41.709 42.059 0.029 0.000 0.896 135 L HN -0.046 nan 8.230 nan 0.000 0.432 136 K N -0.598 119.825 120.400 0.038 0.000 2.057 136 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 136 K C 2.091 178.709 176.600 0.031 0.000 1.049 136 K CA 1.683 58.038 56.287 0.114 0.000 0.931 136 K CB -0.226 32.390 32.500 0.192 0.000 0.714 136 K HN 0.423 nan 8.250 nan 0.000 0.440 137 N N 0.147 118.850 118.700 0.004 0.000 2.069 137 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 137 N C 1.493 176.935 175.510 -0.112 0.000 1.031 137 N CA 2.070 55.112 53.050 -0.014 0.000 0.852 137 N CB -0.202 38.283 38.487 -0.004 0.000 1.018 137 N HN 0.077 nan 8.380 nan 0.000 0.423 138 S N -0.109 115.432 115.700 -0.264 0.000 2.370 138 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 138 S C 1.973 176.285 174.600 -0.480 0.000 1.033 138 S CA 1.184 59.061 58.200 -0.538 0.000 1.011 138 S CB -0.334 62.194 63.200 -1.120 0.000 0.852 138 S HN 0.357 nan 8.310 nan 0.000 0.457 139 I N 1.244 121.569 120.570 -0.408 0.000 2.202 139 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 139 I C 2.061 178.105 176.117 -0.122 0.000 1.091 139 I CA 1.060 62.201 61.300 -0.265 0.000 1.368 139 I CB -0.383 37.302 38.000 -0.526 0.000 1.058 139 I HN 0.216 nan 8.210 nan 0.000 0.410 140 L N 0.177 121.362 121.223 -0.063 0.000 2.083 140 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 140 L C 2.645 179.512 176.870 -0.005 0.000 1.083 140 L CA 1.461 56.296 54.840 -0.009 0.000 0.752 140 L CB -0.533 41.539 42.059 0.022 0.000 0.899 140 L HN 0.208 nan 8.230 nan 0.000 0.433 141 R N -0.591 119.908 120.500 -0.003 0.000 2.161 141 R HA -0.111 4.229 4.340 -0.000 0.000 0.213 141 R C 2.118 178.446 176.300 0.048 0.000 1.055 141 R CA 0.698 56.810 56.100 0.020 0.000 0.996 141 R CB 0.001 30.312 30.300 0.019 0.000 0.901 141 R HN 0.216 nan 8.270 nan 0.000 0.456 142 E N 1.219 121.467 120.200 0.080 0.000 2.112 142 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 142 E C 0.326 176.972 176.600 0.076 0.000 0.979 142 E CA 0.601 57.079 56.400 0.130 0.000 0.814 142 E CB 0.090 29.972 29.700 0.304 0.000 0.762 142 E HN 0.020 nan 8.360 nan 0.000 0.460 143 S N 0.461 116.196 115.700 0.059 0.000 2.488 143 S HA -0.005 4.465 4.470 -0.000 0.000 0.278 143 S C 1.006 175.636 174.600 0.050 0.000 1.259 143 S CA -0.001 58.228 58.200 0.049 0.000 1.061 143 S CB 0.599 63.829 63.200 0.051 0.000 0.910 143 S HN 0.398 nan 8.310 nan 0.000 0.491 144 E N 4.236 124.464 120.200 0.046 0.000 2.049 144 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 144 E C 1.723 178.363 176.600 0.066 0.000 1.007 144 E CA 1.680 58.107 56.400 0.044 0.000 0.809 144 E CB -0.148 29.572 29.700 0.032 0.000 0.749 144 E HN 0.915 nan 8.360 nan 0.000 0.450 145 I N 0.532 121.159 120.570 0.094 0.000 2.226 145 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 145 I C 2.224 178.472 176.117 0.219 0.000 1.100 145 I CA 0.941 62.340 61.300 0.165 0.000 1.374 145 I CB 0.048 38.152 38.000 0.174 0.000 1.057 145 I HN 0.219 nan 8.210 nan 0.000 0.413 146 L N 0.073 121.380 121.223 0.139 0.000 2.027 146 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 146 L C 2.774 179.615 176.870 -0.048 0.000 1.074 146 L CA 1.120 55.955 54.840 -0.009 0.000 0.745 146 L CB -0.739 41.314 42.059 -0.010 0.000 0.898 146 L HN 0.146 nan 8.230 nan 0.000 0.433 147 R N 0.302 120.803 120.500 0.001 0.000 2.112 147 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 147 R C 2.294 178.593 176.300 -0.003 0.000 1.137 147 R CA 1.912 58.011 56.100 -0.002 0.000 0.944 147 R CB -0.552 29.760 30.300 0.019 0.000 0.857 147 R HN 0.343 nan 8.270 nan 0.000 0.435 148 I N 0.501 121.089 120.570 0.029 0.000 2.226 148 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 148 I C 2.585 178.720 176.117 0.030 0.000 1.100 148 I CA 1.576 62.899 61.300 0.039 0.000 1.374 148 I CB -0.364 37.677 38.000 0.069 0.000 1.057 148 I HN 0.277 nan 8.210 nan 0.000 0.413 149 S N 0.991 116.711 115.700 0.033 0.000 2.419 149 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 149 S C 1.703 176.207 174.600 -0.160 0.000 1.019 149 S CA 1.082 59.258 58.200 -0.040 0.000 0.982 149 S CB -0.496 62.565 63.200 -0.233 0.000 0.789 149 S HN 0.490 nan 8.310 nan 0.000 0.490 150 L N 0.638 121.766 121.223 -0.158 0.000 2.693 150 L HA 0.399 4.739 4.340 -0.000 0.000 0.235 150 L C 1.437 178.275 176.870 -0.052 0.000 1.127 150 L CA 0.137 54.887 54.840 -0.149 0.000 0.914 150 L CB -0.101 41.843 42.059 -0.191 0.000 1.193 150 L HN 0.525 nan 8.230 nan 0.000 0.502 151 G N 1.441 110.223 108.800 -0.031 0.000 2.273 151 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 151 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 151 G C 0.063 174.964 174.900 0.003 0.000 1.047 151 G CA 0.140 45.236 45.100 -0.007 0.000 0.869 151 G HN 0.243 nan 8.290 nan 0.000 0.502 152 L N -0.275 120.950 121.223 0.003 0.000 2.416 152 L HA 0.626 4.966 4.340 -0.000 0.000 0.262 152 L C 0.991 177.871 176.870 0.016 0.000 1.093 152 L CA -0.672 54.176 54.840 0.014 0.000 0.801 152 L CB 1.493 43.562 42.059 0.016 0.000 1.191 152 L HN 0.181 nan 8.230 nan 0.000 0.459 153 S N 0.034 115.746 115.700 0.020 0.000 2.617 153 S HA 0.163 4.633 4.470 -0.000 0.000 0.283 153 S C 0.800 175.415 174.600 0.025 0.000 1.189 153 S CA -0.807 57.406 58.200 0.021 0.000 1.036 153 S CB 1.513 64.725 63.200 0.020 0.000 1.014 153 S HN 0.618 nan 8.310 nan 0.000 0.522 154 K N 1.582 121.998 120.400 0.027 0.000 2.283 154 K HA 0.078 4.398 4.320 -0.000 0.000 0.202 154 K C 0.045 176.667 176.600 0.037 0.000 1.048 154 K CA 1.091 57.398 56.287 0.034 0.000 0.948 154 K CB 0.050 32.571 32.500 0.034 0.000 0.742 154 K HN 0.509 nan 8.250 nan 0.000 0.458 155 E N 1.824 122.043 120.200 0.031 0.000 2.242 155 E HA 0.104 4.454 4.350 -0.000 0.000 0.275 155 E C -1.034 175.584 176.600 0.030 0.000 1.002 155 E CA -0.617 55.802 56.400 0.031 0.000 0.841 155 E CB 1.151 30.867 29.700 0.028 0.000 1.109 155 E HN 0.117 nan 8.360 nan 0.000 0.394 156 D N 1.938 122.356 120.400 0.029 0.000 2.348 156 D HA 0.017 4.657 4.640 -0.000 0.000 0.259 156 D C 0.681 177.000 176.300 0.031 0.000 1.296 156 D CA 0.409 54.426 54.000 0.029 0.000 0.931 156 D CB 0.409 41.224 40.800 0.026 0.000 1.067 156 D HN 0.328 nan 8.370 nan 0.000 0.503 157 T N -1.788 112.786 114.554 0.033 0.000 3.145 157 T HA 0.455 4.805 4.350 -0.000 0.000 0.281 157 T C 0.674 175.399 174.700 0.041 0.000 1.003 157 T CA -0.613 61.506 62.100 0.033 0.000 0.901 157 T CB 0.385 69.270 68.868 0.028 0.000 1.112 157 T HN 0.276 nan 8.240 nan 0.000 0.535 158 A N 1.968 124.820 122.820 0.052 0.000 2.351 158 A HA 0.618 4.938 4.320 -0.000 0.000 0.257 158 A C -0.140 177.499 177.584 0.092 0.000 1.087 158 A CA -0.688 51.396 52.037 0.078 0.000 0.798 158 A CB 0.308 19.369 19.000 0.102 0.000 1.033 158 A HN 0.491 nan 8.150 nan 0.000 0.488 159 K N 1.361 121.837 120.400 0.127 0.000 2.172 159 K HA 0.464 4.784 4.320 -0.000 0.000 0.276 159 K C 0.242 176.911 176.600 0.116 0.000 1.013 159 K CA -0.251 56.102 56.287 0.111 0.000 0.913 159 K CB 1.060 33.628 32.500 0.114 0.000 1.055 159 K HN 0.451 nan 8.250 nan 0.000 0.461 160 S N 2.873 118.592 115.700 0.032 0.000 2.561 160 S HA 0.018 4.488 4.470 -0.000 0.000 0.294 160 S C -1.400 173.120 174.600 -0.134 0.000 1.294 160 S CA -0.907 57.261 58.200 -0.054 0.000 1.055 160 S CB 0.170 63.340 63.200 -0.049 0.000 0.819 160 S HN 0.593 nan 8.310 nan 0.000 0.503 161 P HA 0.246 nan 4.420 nan 0.000 0.254 161 P C -0.771 176.196 177.300 -0.555 0.000 1.494 161 P CA 0.019 62.845 63.100 -0.458 0.000 0.961 161 P CB -0.283 31.106 31.700 -0.517 0.000 1.493 162 F N -0.599 119.339 119.950 -0.019 0.000 2.480 162 F HA 0.336 4.863 4.527 -0.000 0.000 0.329 162 F C 1.781 177.566 175.800 -0.024 0.000 1.091 162 F CA -0.978 57.002 58.000 -0.033 0.000 0.972 162 F CB 1.988 40.962 39.000 -0.043 0.000 1.150 162 F HN -0.329 nan 8.300 nan 0.000 0.467 163 L N 2.066 123.391 121.223 0.170 0.000 2.253 163 L HA 0.270 4.610 4.340 -0.000 0.000 0.205 163 L C 0.059 176.982 176.870 0.089 0.000 1.078 163 L CA 0.817 55.716 54.840 0.098 0.000 0.805 163 L CB 0.229 42.326 42.059 0.064 0.000 0.963 163 L HN 0.450 nan 8.230 nan 0.000 0.459 164 I N -0.622 119.992 120.570 0.073 0.000 2.545 164 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 164 I C -1.157 174.893 176.117 -0.111 0.000 1.040 164 I CA -0.385 60.922 61.300 0.012 0.000 1.068 164 I CB 2.320 40.347 38.000 0.046 0.000 1.251 164 I HN -0.169 nan 8.210 nan 0.000 0.424 165 D N 5.010 125.332 120.400 -0.130 0.000 2.714 165 D HA 0.161 4.801 4.640 -0.000 0.000 0.264 165 D C -0.992 175.216 176.300 -0.154 0.000 1.231 165 D CA -0.227 53.595 54.000 -0.297 0.000 0.802 165 D CB 0.744 41.295 40.800 -0.414 0.000 1.319 165 D HN 0.343 nan 8.370 nan 0.000 0.528 166 Q N 1.549 121.296 119.800 -0.088 0.000 2.558 166 Q HA 0.583 4.923 4.340 -0.000 0.000 0.252 166 Q C 0.764 176.765 176.000 0.000 0.000 1.015 166 Q CA 0.272 56.064 55.803 -0.019 0.000 0.720 166 Q CB 0.739 29.494 28.738 0.029 0.000 1.215 166 Q HN 0.482 nan 8.270 nan 0.000 0.500 167 G N 3.326 112.113 108.800 -0.022 0.000 2.687 167 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.303 167 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.303 167 G C 0.494 175.392 174.900 -0.004 0.000 1.209 167 G CA 0.317 45.413 45.100 -0.006 0.000 0.968 167 G HN 0.554 nan 8.290 nan 0.000 0.549 168 R N -0.293 120.228 120.500 0.034 0.000 2.468 168 R HA 0.385 4.725 4.340 -0.000 0.000 0.280 168 R C -0.287 176.092 176.300 0.131 0.000 0.963 168 R CA 0.012 56.147 56.100 0.059 0.000 1.083 168 R CB 0.620 30.961 30.300 0.067 0.000 1.200 168 R HN 0.430 nan 8.270 nan 0.000 0.541 169 Y N 0.942 121.216 120.300 -0.042 0.000 2.361 169 Y HA 0.407 4.957 4.550 -0.000 0.000 0.337 169 Y C -1.183 174.679 175.900 -0.063 0.000 0.965 169 Y CA -1.162 56.922 58.100 -0.027 0.000 1.091 169 Y CB 1.220 39.638 38.460 -0.070 0.000 1.182 169 Y HN -0.271 nan 8.280 nan 0.000 0.450 170 K N 5.583 125.575 120.400 -0.680 0.000 2.316 170 K HA 0.639 4.959 4.320 -0.000 0.000 0.251 170 K C -2.048 174.087 176.600 -0.776 0.000 0.934 170 K CA -1.152 54.744 56.287 -0.653 0.000 0.802 170 K CB 2.434 34.668 32.500 -0.443 0.000 1.171 170 K HN 0.561 nan 8.250 nan 0.000 0.426 171 L N 1.878 122.849 121.223 -0.421 0.000 2.376 171 L HA 0.730 5.070 4.340 -0.000 0.000 0.275 171 L C -1.676 175.235 176.870 0.068 0.000 0.987 171 L CA -0.166 54.568 54.840 -0.177 0.000 0.828 171 L CB 1.636 43.645 42.059 -0.082 0.000 1.249 171 L HN 0.773 nan 8.230 nan 0.000 0.409 172 A N 3.998 126.865 122.820 0.077 0.000 2.486 172 A HA 0.929 5.249 4.320 -0.000 0.000 0.300 172 A C -0.860 176.734 177.584 0.017 0.000 1.048 172 A CA -0.201 51.877 52.037 0.068 0.000 0.696 172 A CB 1.415 20.459 19.000 0.073 0.000 1.278 172 A HN 1.146 nan 8.150 nan 0.000 0.405 173 A N 0.189 123.005 122.820 -0.007 0.000 2.363 173 A HA 0.640 4.960 4.320 -0.000 0.000 0.270 173 A C -0.063 177.510 177.584 -0.018 0.000 1.121 173 A CA -0.030 52.010 52.037 0.006 0.000 0.800 173 A CB 0.030 19.040 19.000 0.016 0.000 1.052 173 A HN 2.179 nan 8.150 nan 0.000 0.493 174 C N 1.818 121.111 119.300 -0.011 0.000 3.247 174 C HA 0.434 4.894 4.460 -0.000 0.000 0.375 174 C C -1.630 173.322 174.990 -0.063 0.000 1.102 174 C CA -0.773 58.227 59.018 -0.030 0.000 1.227 174 C CB 1.385 29.098 27.740 -0.045 0.000 1.586 174 C HN 0.965 nan 8.230 nan 0.000 0.544 175 D N 3.535 123.922 120.400 -0.022 0.000 2.380 175 D HA 0.296 4.936 4.640 -0.000 0.000 0.230 175 D C 0.958 177.215 176.300 -0.071 0.000 1.154 175 D CA -0.070 53.898 54.000 -0.054 0.000 0.859 175 D CB 0.833 41.705 40.800 0.121 0.000 1.045 175 D HN 0.622 nan 8.370 nan 0.000 0.495 176 L N 3.235 124.372 121.223 -0.142 0.000 2.551 176 L HA -0.019 4.321 4.340 -0.000 0.000 0.228 176 L C 1.397 178.261 176.870 -0.009 0.000 1.153 176 L CA 0.447 55.249 54.840 -0.062 0.000 0.851 176 L CB -0.281 41.740 42.059 -0.065 0.000 0.959 176 L HN 0.346 nan 8.230 nan 0.000 0.451 177 N N -0.830 117.875 118.700 0.009 0.000 2.467 177 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 177 N C 0.320 175.851 175.510 0.034 0.000 1.106 177 N CA 0.092 53.170 53.050 0.046 0.000 0.892 177 N CB 0.232 38.773 38.487 0.090 0.000 0.969 177 N HN 0.121 nan 8.380 nan 0.000 0.454 178 D N 0.803 121.216 120.400 0.022 0.000 2.485 178 D HA 0.084 4.724 4.640 -0.000 0.000 0.229 178 D C 0.638 176.938 176.300 0.000 0.000 1.101 178 D CA -0.464 53.544 54.000 0.013 0.000 0.906 178 D CB 0.557 41.367 40.800 0.017 0.000 1.019 178 D HN -0.045 nan 8.370 nan 0.000 0.516 179 I N 2.824 123.391 120.570 -0.004 0.000 2.361 179 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 179 I C 1.853 177.958 176.117 -0.019 0.000 1.133 179 I CA 1.520 62.813 61.300 -0.012 0.000 1.413 179 I CB -0.032 37.957 38.000 -0.019 0.000 1.073 179 I HN 0.310 nan 8.210 nan 0.000 0.424 180 T N -0.072 114.470 114.554 -0.020 0.000 2.674 180 T HA -0.239 4.111 4.350 -0.000 0.000 0.265 180 T C 1.833 176.519 174.700 -0.024 0.000 1.039 180 T CA 1.743 63.829 62.100 -0.024 0.000 1.150 180 T CB -0.291 68.565 68.868 -0.020 0.000 0.864 180 T HN 0.478 nan 8.240 nan 0.000 0.427 181 E N 0.227 120.416 120.200 -0.019 0.000 2.097 181 E HA -0.188 4.161 4.350 -0.000 0.000 0.196 181 E C 2.172 178.755 176.600 -0.027 0.000 1.000 181 E CA 1.579 57.965 56.400 -0.024 0.000 0.804 181 E CB -0.080 29.610 29.700 -0.016 0.000 0.740 181 E HN 0.404 nan 8.360 nan 0.000 0.454 182 T N -0.068 114.474 114.554 -0.020 0.000 2.737 182 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 182 T C 2.052 176.744 174.700 -0.012 0.000 1.038 182 T CA 2.081 64.173 62.100 -0.014 0.000 1.144 182 T CB -0.651 68.215 68.868 -0.004 0.000 0.866 182 T HN 0.478 nan 8.240 nan 0.000 0.434 183 T N 1.239 115.779 114.554 -0.023 0.000 2.746 183 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 183 T C 2.017 176.698 174.700 -0.032 0.000 1.039 183 T CA 0.771 62.848 62.100 -0.038 0.000 1.142 183 T CB -0.332 68.501 68.868 -0.058 0.000 0.866 183 T HN 0.285 nan 8.240 nan 0.000 0.444 184 R N 0.288 120.769 120.500 -0.031 0.000 2.105 184 R HA 0.013 4.353 4.340 -0.000 0.000 0.239 184 R C 2.465 178.747 176.300 -0.029 0.000 1.135 184 R CA 1.436 57.518 56.100 -0.031 0.000 0.967 184 R CB -0.629 29.648 30.300 -0.037 0.000 0.861 184 R HN 0.357 nan 8.270 nan 0.000 0.442 185 L N 1.009 122.211 121.223 -0.034 0.000 2.044 185 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 185 L C 1.965 178.852 176.870 0.028 0.000 1.075 185 L CA 1.553 56.368 54.840 -0.040 0.000 0.747 185 L CB -0.489 41.537 42.059 -0.055 0.000 0.903 185 L HN 0.103 nan 8.230 nan 0.000 0.435 186 L N -0.304 120.945 121.223 0.044 0.000 2.127 186 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 186 L C 2.186 179.116 176.870 0.101 0.000 1.089 186 L CA 1.260 56.162 54.840 0.104 0.000 0.757 186 L CB -0.864 41.266 42.059 0.118 0.000 0.899 186 L HN 0.319 nan 8.230 nan 0.000 0.434 187 D N -0.304 120.123 120.400 0.045 0.000 2.182 187 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 187 D C 1.943 178.287 176.300 0.075 0.000 0.986 187 D CA 1.647 55.671 54.000 0.040 0.000 0.847 187 D CB 0.052 40.858 40.800 0.008 0.000 0.942 187 D HN 0.377 nan 8.370 nan 0.000 0.467 188 V N -1.380 118.592 119.914 0.097 0.000 3.621 188 V HA 0.133 4.253 4.120 -0.000 0.000 0.285 188 V C 1.556 177.797 176.094 0.245 0.000 1.346 188 V CA 0.375 62.766 62.300 0.151 0.000 1.104 188 V CB -0.449 31.456 31.823 0.137 0.000 0.913 188 V HN 0.351 nan 8.190 nan 0.000 0.432 189 C N -0.905 118.525 119.300 0.217 0.000 3.642 189 C HA 0.675 5.135 4.460 -0.000 0.000 0.305 189 C C 0.878 175.927 174.990 0.097 0.000 1.492 189 C CA 0.416 59.538 59.018 0.173 0.000 1.809 189 C CB -1.004 26.890 27.740 0.257 0.000 2.639 189 C HN 0.700 nan 8.230 nan 0.000 0.672 190 T N -1.979 112.656 114.554 0.135 0.000 2.816 190 T HA 0.621 4.971 4.350 -0.000 0.000 0.299 190 T C -1.586 173.228 174.700 0.189 0.000 1.230 190 T CA -0.368 61.825 62.100 0.155 0.000 1.007 190 T CB 1.927 70.956 68.868 0.268 0.000 1.289 190 T HN 0.362 nan 8.240 nan 0.000 0.508 191 K N 0.179 120.703 120.400 0.207 0.000 2.371 191 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 191 K C 1.051 177.820 176.600 0.283 0.000 0.934 191 K CA -1.046 55.353 56.287 0.187 0.000 0.798 191 K CB 2.695 35.262 32.500 0.111 0.000 1.204 191 K HN 0.706 nan 8.250 nan 0.000 0.427 192 R N 1.709 122.339 120.500 0.217 0.000 2.103 192 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 192 R C 0.691 177.151 176.300 0.266 0.000 1.142 192 R CA 2.086 58.324 56.100 0.229 0.000 0.960 192 R CB 0.191 30.561 30.300 0.117 0.000 0.858 192 R HN 0.630 nan 8.270 nan 0.000 0.439 193 E N -0.297 120.007 120.200 0.173 0.000 2.442 193 E HA 0.084 4.434 4.350 -0.000 0.000 0.195 193 E C 0.004 176.645 176.600 0.068 0.000 1.030 193 E CA -0.082 56.392 56.400 0.123 0.000 0.869 193 E CB 0.276 30.042 29.700 0.109 0.000 0.857 193 E HN 0.350 nan 8.360 nan 0.000 0.505 194 I N 2.835 123.440 120.570 0.059 0.000 2.556 194 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 194 I C -2.202 173.857 176.117 -0.097 0.000 1.114 194 I CA -2.268 59.019 61.300 -0.022 0.000 1.418 194 I CB 0.438 38.423 38.000 -0.026 0.000 1.394 194 I HN -0.281 nan 8.210 nan 0.000 0.552 195 P HA 0.001 nan 4.420 nan 0.000 0.262 195 P C -0.866 176.308 177.300 -0.209 0.000 1.182 195 P CA 0.359 63.282 63.100 -0.296 0.000 0.761 195 P CB 0.390 31.833 31.700 -0.427 0.000 0.795 196 T N 4.363 118.723 114.554 -0.322 0.000 2.861 196 T HA 0.555 4.905 4.350 -0.000 0.000 0.287 196 T C 0.030 174.357 174.700 -0.622 0.000 1.003 196 T CA -0.373 61.439 62.100 -0.479 0.000 0.977 196 T CB 0.660 69.132 68.868 -0.659 0.000 0.996 196 T HN 0.154 nan 8.240 nan 0.000 0.448 197 I N 2.913 123.126 120.570 -0.595 0.000 2.354 197 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 197 I C -0.429 175.373 176.117 -0.524 0.000 0.989 197 I CA -0.974 59.944 61.300 -0.636 0.000 1.188 197 I CB 1.638 39.305 38.000 -0.556 0.000 1.342 197 I HN 0.247 nan 8.210 nan 0.000 0.457 198 V N 7.487 127.093 119.914 -0.514 0.000 2.483 198 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 198 V C -0.059 175.675 176.094 -0.601 0.000 1.035 198 V CA -0.521 61.379 62.300 -0.666 0.000 0.896 198 V CB 2.030 33.214 31.823 -1.066 0.000 0.986 198 V HN 0.476 nan 8.190 nan 0.000 0.447 199 I N 3.737 124.041 120.570 -0.444 0.000 2.466 199 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 199 I C -0.305 175.774 176.117 -0.063 0.000 1.026 199 I CA -0.192 60.994 61.300 -0.191 0.000 1.078 199 I CB 2.267 40.192 38.000 -0.124 0.000 1.249 199 I HN 0.690 nan 8.210 nan 0.000 0.429 200 S N 3.800 119.603 115.700 0.172 0.000 2.542 200 S HA 0.374 4.844 4.470 -0.000 0.000 0.245 200 S C -0.667 174.121 174.600 0.313 0.000 1.325 200 S CA -0.773 57.605 58.200 0.297 0.000 1.176 200 S CB 0.947 64.469 63.200 0.538 0.000 1.045 200 S HN 0.670 nan 8.310 nan 0.000 0.481 201 E N 1.974 122.319 120.200 0.241 0.000 2.055 201 E HA 0.363 4.713 4.350 -0.000 0.000 0.274 201 E C -0.403 176.378 176.600 0.302 0.000 0.949 201 E CA -0.615 55.947 56.400 0.270 0.000 0.775 201 E CB 0.170 29.957 29.700 0.145 0.000 1.097 201 E HN 0.869 nan 8.360 nan 0.000 0.404 202 C N 3.972 123.492 119.300 0.368 0.000 4.235 202 C HA -0.188 4.272 4.460 -0.000 0.000 0.301 202 C C 1.059 176.238 174.990 0.314 0.000 1.409 202 C CA 0.531 59.731 59.018 0.303 0.000 2.024 202 C CB -2.759 25.195 27.740 0.357 0.000 1.286 202 C HN 0.842 nan 8.230 nan 0.000 0.746 203 L N -0.410 120.981 121.223 0.280 0.000 2.453 203 L HA 0.333 4.673 4.340 -0.000 0.000 0.190 203 L C 2.081 179.092 176.870 0.236 0.000 1.093 203 L CA 1.040 56.056 54.840 0.294 0.000 0.834 203 L CB -0.463 41.740 42.059 0.240 0.000 1.090 203 L HN 0.370 nan 8.230 nan 0.000 0.489 204 L N 0.557 121.905 121.223 0.209 0.000 2.191 204 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 204 L C 2.761 179.670 176.870 0.065 0.000 1.103 204 L CA 1.143 56.074 54.840 0.151 0.000 0.769 204 L CB -0.938 41.225 42.059 0.172 0.000 0.908 204 L HN 0.637 nan 8.230 nan 0.000 0.438 205 C N -2.199 117.083 119.300 -0.030 0.000 2.422 205 C HA -0.160 4.300 4.460 -0.000 0.000 0.286 205 C C 2.167 176.980 174.990 -0.295 0.000 1.412 205 C CA -0.093 58.810 59.018 -0.192 0.000 1.786 205 C CB -1.791 25.747 27.740 -0.336 0.000 1.835 205 C HN 0.465 nan 8.230 nan 0.000 0.533 206 Y N 0.243 120.583 120.300 0.066 0.000 2.466 206 Y HA 0.421 4.971 4.550 -0.000 0.000 0.272 206 Y C 1.415 177.302 175.900 -0.023 0.000 1.169 206 Y CA -0.327 57.789 58.100 0.028 0.000 1.285 206 Y CB -0.193 38.307 38.460 0.066 0.000 1.078 206 Y HN 0.282 nan 8.280 nan 0.000 0.523 207 M N -0.852 118.791 119.600 0.072 0.000 2.508 207 M HA 0.295 4.775 4.480 -0.000 0.000 0.327 207 M C -0.613 175.648 176.300 -0.065 0.000 1.160 207 M CA -0.744 54.574 55.300 0.030 0.000 0.980 207 M CB 1.322 33.970 32.600 0.080 0.000 1.693 207 M HN 0.111 nan 8.290 nan 0.000 0.452 208 H N 0.426 119.537 119.070 0.069 0.000 2.745 208 H HA 0.042 4.598 4.556 -0.000 0.000 0.373 208 H C 0.870 176.216 175.328 0.029 0.000 1.226 208 H CA 0.457 56.532 56.048 0.045 0.000 1.435 208 H CB 0.541 30.322 29.762 0.032 0.000 1.461 208 H HN 0.670 nan 8.280 nan 0.000 0.616 209 N N 1.057 119.847 118.700 0.150 0.000 2.188 209 N HA -0.243 4.497 4.740 -0.000 0.000 0.184 209 N C 1.669 177.195 175.510 0.027 0.000 1.018 209 N CA 0.549 53.649 53.050 0.083 0.000 0.858 209 N CB 0.121 38.654 38.487 0.076 0.000 0.989 209 N HN 0.536 nan 8.380 nan 0.000 0.426 210 N N 1.397 120.119 118.700 0.037 0.000 2.025 210 N HA -0.184 4.556 4.740 -0.000 0.000 0.194 210 N C 1.259 176.763 175.510 -0.010 0.000 1.044 210 N CA 1.567 54.617 53.050 -0.000 0.000 0.851 210 N CB -0.155 38.333 38.487 0.003 0.000 1.036 210 N HN 0.280 nan 8.380 nan 0.000 0.422 211 E N -0.082 120.135 120.200 0.028 0.000 2.106 211 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 211 E C 2.186 178.783 176.600 -0.004 0.000 0.984 211 E CA 1.415 57.829 56.400 0.024 0.000 0.806 211 E CB -0.192 29.551 29.700 0.072 0.000 0.750 211 E HN 0.526 nan 8.360 nan 0.000 0.458 212 S N 0.112 115.801 115.700 -0.018 0.000 2.371 212 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 212 S C 2.115 176.599 174.600 -0.194 0.000 1.029 212 S CA 0.997 59.151 58.200 -0.077 0.000 0.978 212 S CB -0.211 62.939 63.200 -0.083 0.000 0.833 212 S HN 0.058 nan 8.310 nan 0.000 0.466 213 Q N 0.837 120.516 119.800 -0.201 0.000 2.119 213 Q HA 0.105 4.445 4.340 -0.000 0.000 0.201 213 Q C 1.997 177.865 176.000 -0.221 0.000 0.972 213 Q CA 1.148 56.782 55.803 -0.281 0.000 0.847 213 Q CB -0.761 27.849 28.738 -0.214 0.000 0.903 213 Q HN 0.511 nan 8.270 nan 0.000 0.433 214 L N -0.337 120.807 121.223 -0.131 0.000 2.046 214 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 214 L C 2.020 178.844 176.870 -0.076 0.000 1.077 214 L CA 1.426 56.208 54.840 -0.097 0.000 0.747 214 L CB -0.810 41.214 42.059 -0.059 0.000 0.896 214 L HN 0.398 nan 8.230 nan 0.000 0.432 215 L N -0.824 120.373 121.223 -0.044 0.000 2.046 215 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 215 L C 2.307 179.236 176.870 0.098 0.000 1.077 215 L CA 1.767 56.636 54.840 0.048 0.000 0.747 215 L CB -0.393 41.727 42.059 0.102 0.000 0.896 215 L HN 0.253 nan 8.230 nan 0.000 0.432 216 I N -0.428 120.067 120.570 -0.125 0.000 2.202 216 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 216 I C 2.026 178.010 176.117 -0.221 0.000 1.091 216 I CA 1.146 62.220 61.300 -0.376 0.000 1.368 216 I CB -0.530 36.858 38.000 -1.019 0.000 1.058 216 I HN 0.345 nan 8.210 nan 0.000 0.410 217 N N 0.335 118.891 118.700 -0.239 0.000 2.142 217 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 217 N C 1.865 177.290 175.510 -0.142 0.000 1.023 217 N CA 1.720 54.644 53.050 -0.210 0.000 0.852 217 N CB -0.688 37.682 38.487 -0.195 0.000 0.998 217 N HN 0.295 nan 8.380 nan 0.000 0.424 218 T N 1.637 116.138 114.554 -0.088 0.000 2.777 218 T HA 0.077 4.427 4.350 -0.000 0.000 0.266 218 T C 2.087 176.757 174.700 -0.050 0.000 1.040 218 T CA 0.596 62.648 62.100 -0.080 0.000 1.141 218 T CB -0.063 68.772 68.868 -0.055 0.000 0.868 218 T HN 0.157 nan 8.240 nan 0.000 0.444 219 I N 0.615 121.232 120.570 0.078 0.000 2.286 219 I HA -0.098 4.071 4.170 -0.000 0.000 0.245 219 I C 2.550 178.789 176.117 0.203 0.000 1.104 219 I CA 1.099 62.512 61.300 0.188 0.000 1.397 219 I CB -0.329 37.874 38.000 0.339 0.000 1.072 219 I HN 0.237 nan 8.210 nan 0.000 0.417 220 M N -0.035 119.598 119.600 0.057 0.000 2.149 220 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 220 M C 2.399 178.606 176.300 -0.156 0.000 1.064 220 M CA 1.604 56.660 55.300 -0.408 0.000 1.102 220 M CB -0.389 31.807 32.600 -0.674 0.000 1.369 220 M HN 0.157 nan 8.290 nan 0.000 0.408 221 S N -0.043 115.582 115.700 -0.124 0.000 2.428 221 S HA -0.105 4.365 4.470 -0.000 0.000 0.230 221 S C 1.778 176.340 174.600 -0.063 0.000 1.014 221 S CA 1.018 59.125 58.200 -0.155 0.000 0.957 221 S CB -0.118 62.930 63.200 -0.253 0.000 0.784 221 S HN 0.391 nan 8.310 nan 0.000 0.499 222 K N -0.212 120.097 120.400 -0.152 0.000 2.305 222 K HA 0.072 4.392 4.320 -0.000 0.000 0.199 222 K C -0.760 175.529 176.600 -0.518 0.000 1.047 222 K CA 0.610 56.642 56.287 -0.425 0.000 0.976 222 K CB 0.155 32.243 32.500 -0.687 0.000 0.765 222 K HN 0.161 nan 8.250 nan 0.000 0.474 223 F N -0.112 120.003 119.950 0.274 0.000 2.482 223 F HA 0.278 4.805 4.527 -0.000 0.000 0.331 223 F C 1.132 177.115 175.800 0.305 0.000 1.115 223 F CA -0.911 57.254 58.000 0.275 0.000 0.955 223 F CB 2.038 41.203 39.000 0.276 0.000 1.136 223 F HN -0.191 nan 8.300 nan 0.000 0.452 224 S N 0.319 116.180 115.700 0.269 0.000 2.359 224 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 224 S C 0.316 174.711 174.600 -0.341 0.000 1.035 224 S CA 1.316 59.483 58.200 -0.055 0.000 1.018 224 S CB -0.407 62.785 63.200 -0.014 0.000 0.876 224 S HN 0.709 nan 8.310 nan 0.000 0.448 225 H N -0.669 118.128 119.070 -0.455 0.000 2.924 225 H HA 0.552 5.108 4.556 -0.000 0.000 0.333 225 H C -0.421 174.484 175.328 -0.706 0.000 0.979 225 H CA -0.486 55.095 56.048 -0.777 0.000 1.326 225 H CB 0.822 30.073 29.762 -0.851 0.000 1.600 225 H HN 0.327 nan 8.280 nan 0.000 0.520 226 G N 3.106 111.250 108.800 -1.093 0.000 2.660 226 G HA2 0.425 4.385 3.960 -0.000 0.000 0.290 226 G HA3 0.425 4.385 3.960 -0.000 0.000 0.290 226 G C -2.315 171.764 174.900 -1.369 0.000 1.432 226 G CA -0.846 43.449 45.100 -1.342 0.000 0.807 226 G HN 0.528 nan 8.290 nan 0.000 0.485 227 L N 0.126 120.723 121.223 -1.043 0.000 2.406 227 L HA 0.773 5.113 4.340 -0.000 0.000 0.272 227 L C -1.658 175.063 176.870 -0.249 0.000 0.980 227 L CA -0.990 53.483 54.840 -0.611 0.000 0.831 227 L CB 1.707 43.223 42.059 -0.905 0.000 1.253 227 L HN 0.629 nan 8.230 nan 0.000 0.406 228 W N 7.890 129.165 121.300 -0.042 0.000 2.329 228 W HA 0.525 5.185 4.660 -0.000 0.000 0.312 228 W C -1.299 175.120 176.519 -0.167 0.000 1.054 228 W CA -1.198 56.154 57.345 0.013 0.000 1.245 228 W CB 1.331 30.907 29.460 0.193 0.000 1.255 228 W HN 0.435 nan 8.180 nan 0.000 0.436 229 I N 5.404 126.074 120.570 0.166 0.000 2.330 229 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 229 I C 0.306 176.580 176.117 0.262 0.000 1.001 229 I CA -0.283 61.085 61.300 0.114 0.000 1.193 229 I CB 1.449 39.452 38.000 0.006 0.000 1.345 229 I HN 0.142 nan 8.210 nan 0.000 0.461 230 S N 5.974 121.797 115.700 0.206 0.000 2.500 230 S HA 0.586 5.056 4.470 -0.000 0.000 0.301 230 S C -1.407 173.341 174.600 0.246 0.000 1.092 230 S CA -0.428 57.949 58.200 0.295 0.000 1.030 230 S CB 1.058 64.407 63.200 0.249 0.000 1.031 230 S HN 0.443 nan 8.310 nan 0.000 0.483 231 Y N 3.345 123.732 120.300 0.146 0.000 2.442 231 Y HA 0.692 5.242 4.550 -0.000 0.000 0.344 231 Y C -0.942 175.016 175.900 0.096 0.000 0.976 231 Y CA -0.458 57.685 58.100 0.073 0.000 1.040 231 Y CB 1.475 39.984 38.460 0.082 0.000 1.228 231 Y HN 0.639 nan 8.280 nan 0.000 0.451 232 D N 5.583 125.638 120.400 -0.576 0.000 2.694 232 D HA 0.239 4.879 4.640 -0.000 0.000 0.260 232 D C -3.069 172.949 176.300 -0.470 0.000 1.250 232 D CA -0.987 52.816 54.000 -0.328 0.000 0.763 232 D CB 2.764 43.499 40.800 -0.108 0.000 1.311 232 D HN 0.209 nan 8.370 nan 0.000 0.420 233 P HA 0.465 nan 4.420 nan 0.000 0.279 233 P C -0.550 176.563 177.300 -0.312 0.000 1.252 233 P CA -0.452 62.326 63.100 -0.537 0.000 0.811 233 P CB 0.880 32.351 31.700 -0.382 0.000 1.035 234 I N -3.445 116.952 120.570 -0.289 0.000 2.689 234 I HA 0.636 4.806 4.170 -0.000 0.000 0.299 234 I C 1.219 177.370 176.117 0.057 0.000 1.059 234 I CA -0.985 60.260 61.300 -0.092 0.000 1.055 234 I CB 1.857 39.782 38.000 -0.126 0.000 1.243 234 I HN 0.338 nan 8.210 nan 0.000 0.425 235 G N 2.932 111.807 108.800 0.126 0.000 2.422 235 G HA2 0.366 4.326 3.960 -0.000 0.000 0.218 235 G HA3 0.366 4.326 3.960 -0.000 0.000 0.218 235 G C 0.816 175.891 174.900 0.291 0.000 1.140 235 G CA 0.495 45.727 45.100 0.219 0.000 0.775 235 G HN 1.606 nan 8.290 nan 0.000 0.545 236 G N -1.305 107.592 108.800 0.162 0.000 2.911 236 G HA2 0.247 4.206 3.960 -0.000 0.000 0.686 236 G HA3 0.247 4.206 3.960 -0.000 0.000 0.686 236 G C 0.350 175.281 174.900 0.051 0.000 1.136 236 G CA 0.379 45.541 45.100 0.104 0.000 0.764 236 G HN 1.248 nan 8.290 nan 0.000 0.626 237 S N 0.425 116.123 115.700 -0.005 0.000 2.666 237 S HA 0.305 4.775 4.470 -0.000 0.000 0.239 237 S C 0.544 175.145 174.600 0.001 0.000 1.031 237 S CA 0.102 58.303 58.200 0.001 0.000 1.015 237 S CB 0.483 63.676 63.200 -0.010 0.000 0.981 237 S HN 0.746 nan 8.310 nan 0.000 0.547 238 Q N 2.575 122.377 119.800 0.002 0.000 2.299 238 Q HA 0.435 4.775 4.340 -0.000 0.000 0.246 238 Q C -2.669 173.342 176.000 0.017 0.000 0.935 238 Q CA -1.927 53.879 55.803 0.005 0.000 0.887 238 Q CB 0.258 28.996 28.738 0.000 0.000 1.223 238 Q HN 0.223 nan 8.270 nan 0.000 0.439 239 P HA 0.015 nan 4.420 nan 0.000 0.265 239 P C -0.677 176.633 177.300 0.016 0.000 1.193 239 P CA 0.253 63.361 63.100 0.012 0.000 0.765 239 P CB 0.232 31.936 31.700 0.007 0.000 0.823 240 N N -0.928 117.782 118.700 0.017 0.000 2.776 240 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 240 N C -0.465 175.062 175.510 0.028 0.000 1.112 240 N CA 0.613 53.673 53.050 0.017 0.000 0.733 240 N CB -1.779 36.714 38.487 0.010 0.000 1.097 240 N HN 0.490 nan 8.380 nan 0.000 0.558 241 D N 0.374 120.802 120.400 0.047 0.000 2.380 241 D HA 0.216 4.856 4.640 -0.000 0.000 0.230 241 D C 0.744 177.091 176.300 0.078 0.000 1.154 241 D CA -0.284 53.765 54.000 0.082 0.000 0.859 241 D CB 0.600 41.478 40.800 0.130 0.000 1.045 241 D HN 0.238 nan 8.370 nan 0.000 0.495 242 R N 2.874 123.405 120.500 0.052 0.000 2.317 242 R HA 0.053 4.393 4.340 -0.000 0.000 0.208 242 R C 1.468 177.770 176.300 0.003 0.000 0.914 242 R CA -0.269 55.842 56.100 0.019 0.000 1.060 242 R CB 0.027 30.321 30.300 -0.011 0.000 1.015 242 R HN 0.428 nan 8.270 nan 0.000 0.498 243 F N 1.179 121.041 119.950 -0.146 0.000 2.045 243 F HA -0.262 4.265 4.527 -0.000 0.000 0.297 243 F C 2.237 177.939 175.800 -0.163 0.000 1.114 243 F CA 2.208 60.052 58.000 -0.260 0.000 1.207 243 F CB -0.569 38.036 39.000 -0.658 0.000 0.964 243 F HN 0.050 nan 8.300 nan 0.000 0.486 244 G N -0.864 107.996 108.800 0.100 0.000 2.402 244 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 244 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 244 G C 1.780 176.640 174.900 -0.067 0.000 1.162 244 G CA 0.820 45.937 45.100 0.027 0.000 0.777 244 G HN 0.675 nan 8.290 nan 0.000 0.539 245 A N 0.776 123.570 122.820 -0.042 0.000 1.908 245 A HA -0.016 4.303 4.320 -0.000 0.000 0.218 245 A C 2.397 179.928 177.584 -0.089 0.000 1.181 245 A CA 1.448 53.454 52.037 -0.050 0.000 0.627 245 A CB -0.375 18.607 19.000 -0.030 0.000 0.818 245 A HN 0.391 nan 8.150 nan 0.000 0.445 246 I N -1.240 119.247 120.570 -0.139 0.000 2.353 246 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 246 I C 2.665 178.662 176.117 -0.201 0.000 1.119 246 I CA 1.690 62.892 61.300 -0.164 0.000 1.417 246 I CB -0.182 37.701 38.000 -0.195 0.000 1.078 246 I HN 0.514 nan 8.210 nan 0.000 0.421 247 M N 0.237 119.660 119.600 -0.295 0.000 2.156 247 M HA -0.213 4.267 4.480 -0.000 0.000 0.264 247 M C 2.260 178.482 176.300 -0.130 0.000 1.067 247 M CA 1.779 56.917 55.300 -0.271 0.000 1.131 247 M CB -0.068 32.287 32.600 -0.409 0.000 1.368 247 M HN 0.128 nan 8.290 nan 0.000 0.416 248 Q N -0.721 119.019 119.800 -0.100 0.000 2.167 248 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 248 Q C 2.239 178.217 176.000 -0.036 0.000 0.970 248 Q CA 1.743 57.517 55.803 -0.047 0.000 0.855 248 Q CB -0.152 28.566 28.738 -0.033 0.000 0.911 248 Q HN 0.684 nan 8.270 nan 0.000 0.438 249 S N 1.135 116.804 115.700 -0.051 0.000 2.345 249 S HA -0.196 4.274 4.470 -0.000 0.000 0.219 249 S C 1.699 176.278 174.600 -0.035 0.000 1.031 249 S CA 1.565 59.742 58.200 -0.038 0.000 0.984 249 S CB -0.252 62.921 63.200 -0.045 0.000 0.874 249 S HN 0.427 nan 8.310 nan 0.000 0.451 250 N N 0.802 119.470 118.700 -0.053 0.000 2.084 250 N HA -0.013 4.727 4.740 -0.000 0.000 0.190 250 N C 1.808 177.307 175.510 -0.019 0.000 1.030 250 N CA 1.866 54.891 53.050 -0.042 0.000 0.849 250 N CB -0.505 37.943 38.487 -0.065 0.000 1.012 250 N HN 0.489 nan 8.380 nan 0.000 0.423 251 L N -0.376 120.839 121.223 -0.012 0.000 2.141 251 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 251 L C 2.423 179.304 176.870 0.019 0.000 1.094 251 L CA 0.966 55.816 54.840 0.017 0.000 0.763 251 L CB -0.358 41.727 42.059 0.043 0.000 0.908 251 L HN 0.252 nan 8.230 nan 0.000 0.437 252 K N 0.564 120.970 120.400 0.010 0.000 2.062 252 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 252 K C 1.913 178.517 176.600 0.007 0.000 1.051 252 K CA 1.226 57.520 56.287 0.012 0.000 0.941 252 K CB 0.126 32.631 32.500 0.008 0.000 0.719 252 K HN 0.261 nan 8.250 nan 0.000 0.440 253 E N -0.379 119.822 120.200 0.001 0.000 2.028 253 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 253 E C 2.020 178.622 176.600 0.004 0.000 0.984 253 E CA 1.485 57.885 56.400 0.000 0.000 0.800 253 E CB 0.001 29.697 29.700 -0.006 0.000 0.758 253 E HN 0.440 nan 8.360 nan 0.000 0.448 254 S N 0.613 116.316 115.700 0.005 0.000 2.357 254 S HA -0.023 4.447 4.470 -0.000 0.000 0.221 254 S C 1.824 176.433 174.600 0.015 0.000 1.031 254 S CA 0.585 58.791 58.200 0.011 0.000 0.982 254 S CB -0.023 63.185 63.200 0.012 0.000 0.853 254 S HN 0.102 nan 8.310 nan 0.000 0.458 255 R N 0.839 121.349 120.500 0.016 0.000 2.531 255 R HA 0.344 4.684 4.340 -0.000 0.000 0.316 255 R C 0.012 176.319 176.300 0.012 0.000 0.955 255 R CA 0.291 56.401 56.100 0.016 0.000 1.120 255 R CB -0.320 29.991 30.300 0.019 0.000 1.361 255 R HN 0.625 nan 8.270 nan 0.000 0.534 256 N N 1.074 119.783 118.700 0.015 0.000 2.758 256 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 256 N C -1.161 174.363 175.510 0.022 0.000 1.076 256 N CA 0.059 53.118 53.050 0.016 0.000 0.696 256 N CB -0.458 38.035 38.487 0.011 0.000 0.979 256 N HN 0.069 nan 8.380 nan 0.000 0.550 257 L N 0.981 122.224 121.223 0.033 0.000 2.346 257 L HA 0.573 4.913 4.340 -0.000 0.000 0.274 257 L C -0.431 176.487 176.870 0.080 0.000 1.007 257 L CA -0.348 54.523 54.840 0.053 0.000 0.818 257 L CB 1.758 43.852 42.059 0.058 0.000 1.284 257 L HN 0.053 nan 8.230 nan 0.000 0.424 258 E N 4.488 124.751 120.200 0.106 0.000 2.212 258 E HA 0.450 4.800 4.350 -0.000 0.000 0.268 258 E C -1.184 175.484 176.600 0.113 0.000 0.902 258 E CA -0.570 55.881 56.400 0.084 0.000 0.779 258 E CB 2.110 31.839 29.700 0.048 0.000 1.172 258 E HN 0.614 nan 8.360 nan 0.000 0.409 259 M N 3.942 123.566 119.600 0.040 0.000 2.182 259 M HA 0.219 4.699 4.480 -0.000 0.000 0.285 259 M C -2.112 174.166 176.300 -0.035 0.000 0.956 259 M CA -1.829 53.460 55.300 -0.018 0.000 0.878 259 M CB 1.232 33.807 32.600 -0.041 0.000 1.373 259 M HN 0.150 nan 8.290 nan 0.000 0.393 260 P HA -0.093 nan 4.420 nan 0.000 0.218 260 P C 1.079 178.367 177.300 -0.019 0.000 1.149 260 P CA 1.351 64.404 63.100 -0.078 0.000 0.817 260 P CB -0.005 31.521 31.700 -0.290 0.000 0.785 261 T N -4.681 109.876 114.554 0.005 0.000 3.174 261 T HA 0.189 4.539 4.350 -0.000 0.000 0.269 261 T C 1.284 176.020 174.700 0.060 0.000 1.017 261 T CA -0.302 61.818 62.100 0.032 0.000 0.899 261 T CB -0.755 68.215 68.868 0.169 0.000 1.077 261 T HN -0.165 nan 8.240 nan 0.000 0.552 262 L N 1.067 122.315 121.223 0.041 0.000 2.083 262 L HA 0.136 4.476 4.340 -0.000 0.000 0.209 262 L C 2.021 178.919 176.870 0.048 0.000 1.083 262 L CA 1.782 56.657 54.840 0.058 0.000 0.752 262 L CB -0.533 41.542 42.059 0.027 0.000 0.899 262 L HN 0.253 nan 8.230 nan 0.000 0.433 263 M N -2.139 117.464 119.600 0.005 0.000 2.447 263 M HA 0.016 4.496 4.480 -0.000 0.000 0.264 263 M C 2.058 178.319 176.300 -0.065 0.000 1.095 263 M CA 0.975 56.269 55.300 -0.010 0.000 1.125 263 M CB -1.655 30.936 32.600 -0.015 0.000 1.389 263 M HN 0.153 nan 8.290 nan 0.000 0.459 264 T N -0.090 114.372 114.554 -0.153 0.000 2.732 264 T HA -0.087 4.263 4.350 -0.000 0.000 0.261 264 T C 0.304 174.746 174.700 -0.431 0.000 1.040 264 T CA 1.146 63.033 62.100 -0.356 0.000 1.145 264 T CB -0.275 68.258 68.868 -0.559 0.000 0.866 264 T HN 0.318 nan 8.240 nan 0.000 0.427 265 Y N 3.106 123.429 120.300 0.038 0.000 2.907 265 Y HA 0.276 4.825 4.550 -0.000 0.000 0.332 265 Y C 1.126 177.072 175.900 0.077 0.000 1.211 265 Y CA -1.163 56.986 58.100 0.082 0.000 1.387 265 Y CB -0.241 38.311 38.460 0.153 0.000 1.396 265 Y HN 0.231 nan 8.280 nan 0.000 0.519 266 N N -0.441 118.331 118.700 0.120 0.000 2.280 266 N HA -0.011 4.729 4.740 -0.000 0.000 0.192 266 N C -0.014 175.518 175.510 0.036 0.000 1.109 266 N CA 0.167 53.259 53.050 0.069 0.000 0.855 266 N CB 0.320 38.829 38.487 0.038 0.000 0.974 266 N HN 0.344 nan 8.380 nan 0.000 0.482 267 S N -0.709 115.031 115.700 0.067 0.000 2.599 267 S HA 0.363 4.833 4.470 -0.000 0.000 0.287 267 S C 0.776 175.415 174.600 0.065 0.000 1.105 267 S CA -0.817 57.398 58.200 0.026 0.000 0.899 267 S CB 2.296 65.514 63.200 0.030 0.000 1.100 267 S HN 0.215 nan 8.310 nan 0.000 0.482 268 K N 0.589 120.998 120.400 0.015 0.000 2.211 268 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 268 K C 0.983 177.649 176.600 0.110 0.000 1.050 268 K CA 1.613 57.919 56.287 0.033 0.000 0.945 268 K CB -0.309 32.181 32.500 -0.015 0.000 0.732 268 K HN 0.580 nan 8.250 nan 0.000 0.451 269 E N 1.474 121.729 120.200 0.091 0.000 2.046 269 E HA -0.047 4.302 4.350 -0.000 0.000 0.190 269 E C 1.827 178.508 176.600 0.135 0.000 0.982 269 E CA 1.284 57.743 56.400 0.098 0.000 0.800 269 E CB 0.064 29.804 29.700 0.067 0.000 0.756 269 E HN 0.312 nan 8.360 nan 0.000 0.449 270 K N -0.379 120.119 120.400 0.164 0.000 2.097 270 K HA -0.158 4.161 4.320 -0.000 0.000 0.206 270 K C 2.107 178.878 176.600 0.285 0.000 1.049 270 K CA 1.144 57.568 56.287 0.229 0.000 0.933 270 K CB -0.223 32.425 32.500 0.247 0.000 0.717 270 K HN 0.169 nan 8.250 nan 0.000 0.442 271 Y N 1.356 121.734 120.300 0.130 0.000 2.145 271 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 271 Y C 2.223 178.157 175.900 0.056 0.000 1.145 271 Y CA 1.588 59.680 58.100 -0.013 0.000 1.148 271 Y CB -0.200 38.275 38.460 0.025 0.000 0.981 271 Y HN 0.032 nan 8.280 nan 0.000 0.507 272 A N -0.475 122.517 122.820 0.287 0.000 2.070 272 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 272 A C 2.340 180.034 177.584 0.185 0.000 1.159 272 A CA 1.639 53.827 52.037 0.252 0.000 0.656 272 A CB -1.249 17.852 19.000 0.167 0.000 0.800 272 A HN 0.608 nan 8.150 nan 0.000 0.453 273 S N 0.121 115.871 115.700 0.085 0.000 2.442 273 S HA -0.190 4.280 4.470 -0.000 0.000 0.236 273 S C 1.804 176.355 174.600 -0.081 0.000 1.007 273 S CA 1.129 59.348 58.200 0.031 0.000 0.965 273 S CB -0.480 62.750 63.200 0.051 0.000 0.773 273 S HN 0.647 nan 8.310 nan 0.000 0.504 274 R N -0.160 120.184 120.500 -0.259 0.000 2.193 274 R HA 0.058 4.398 4.340 -0.000 0.000 0.229 274 R C 1.009 176.896 176.300 -0.688 0.000 1.110 274 R CA 1.246 56.972 56.100 -0.624 0.000 0.988 274 R CB -0.174 29.396 30.300 -1.216 0.000 0.871 274 R HN 0.586 nan 8.270 nan 0.000 0.458 275 W N 0.856 121.967 121.300 -0.316 0.000 3.015 275 W HA 0.159 4.819 4.660 -0.000 0.000 0.429 275 W C 0.941 177.378 176.519 -0.135 0.000 0.976 275 W CA -0.159 57.030 57.345 -0.260 0.000 2.086 275 W CB 0.236 29.547 29.460 -0.248 0.000 1.125 275 W HN 0.163 nan 8.180 nan 0.000 0.721 276 S N -0.159 115.559 115.700 0.030 0.000 2.500 276 S HA -0.094 4.376 4.470 -0.000 0.000 0.239 276 S C 1.931 176.552 174.600 0.036 0.000 0.989 276 S CA 1.021 59.246 58.200 0.042 0.000 0.951 276 S CB -0.105 63.102 63.200 0.011 0.000 0.759 276 S HN 0.144 nan 8.310 nan 0.000 0.523 277 A N 1.609 124.430 122.820 0.001 0.000 2.015 277 A HA 0.528 4.848 4.320 -0.000 0.000 0.219 277 A C 1.397 179.028 177.584 0.079 0.000 1.163 277 A CA 0.763 52.804 52.037 0.006 0.000 0.646 277 A CB -1.005 17.953 19.000 -0.070 0.000 0.806 277 A HN 0.844 nan 8.150 nan 0.000 0.448 278 A N 0.402 123.300 122.820 0.129 0.000 2.440 278 A HA 0.492 4.812 4.320 -0.000 0.000 0.251 278 A C -0.817 176.886 177.584 0.198 0.000 1.089 278 A CA -0.919 51.259 52.037 0.235 0.000 0.779 278 A CB 0.210 19.413 19.000 0.338 0.000 1.022 278 A HN 0.256 nan 8.150 nan 0.000 0.492 279 P HA -0.052 nan 4.420 nan 0.000 0.225 279 P C 0.036 177.416 177.300 0.133 0.000 1.156 279 P CA 0.956 64.147 63.100 0.152 0.000 0.787 279 P CB 0.118 31.908 31.700 0.150 0.000 0.802 280 N N 0.355 119.149 118.700 0.156 0.000 2.682 280 N HA 0.241 4.980 4.740 -0.000 0.000 0.252 280 N C -1.722 173.859 175.510 0.118 0.000 1.081 280 N CA -0.600 52.523 53.050 0.121 0.000 0.844 280 N CB 0.661 39.216 38.487 0.114 0.000 1.167 280 N HN -0.330 nan 8.380 nan 0.000 0.523 281 V N 4.437 124.407 119.914 0.093 0.000 2.448 281 V HA 0.569 4.689 4.120 -0.000 0.000 0.295 281 V C 0.201 176.323 176.094 0.046 0.000 1.025 281 V CA -0.658 61.683 62.300 0.068 0.000 0.859 281 V CB 1.414 33.289 31.823 0.086 0.000 0.988 281 V HN 0.454 nan 8.190 nan 0.000 0.431 282 I N 4.464 125.048 120.570 0.023 0.000 2.509 282 I HA 0.690 4.860 4.170 -0.000 0.000 0.293 282 I C -0.877 175.244 176.117 0.008 0.000 1.020 282 I CA -0.902 60.410 61.300 0.021 0.000 1.088 282 I CB 2.299 40.312 38.000 0.022 0.000 1.267 282 I HN 0.410 nan 8.210 nan 0.000 0.430 283 V N 6.901 126.826 119.914 0.019 0.000 2.808 283 V HA 0.576 4.696 4.120 -0.000 0.000 0.308 283 V C -1.375 174.729 176.094 0.017 0.000 1.099 283 V CA -0.321 61.988 62.300 0.015 0.000 0.920 283 V CB 2.323 34.169 31.823 0.038 0.000 1.014 283 V HN 0.791 nan 8.190 nan 0.000 0.425 284 N N 3.150 121.858 118.700 0.013 0.000 2.242 284 N HA 0.403 5.143 4.740 -0.000 0.000 0.292 284 N C -1.734 173.790 175.510 0.023 0.000 1.125 284 N CA -0.503 52.563 53.050 0.025 0.000 0.783 284 N CB 2.493 41.003 38.487 0.039 0.000 1.558 284 N HN 0.930 nan 8.380 nan 0.000 0.472 285 D N -0.028 120.393 120.400 0.036 0.000 2.377 285 D HA 0.136 4.776 4.640 -0.000 0.000 0.245 285 D C 1.172 177.554 176.300 0.138 0.000 1.196 285 D CA -0.316 53.715 54.000 0.051 0.000 0.962 285 D CB 0.777 41.592 40.800 0.025 0.000 1.127 285 D HN 0.190 nan 8.370 nan 0.000 0.471 286 M N -0.366 119.351 119.600 0.195 0.000 2.492 286 M HA 0.022 4.502 4.480 -0.000 0.000 0.262 286 M C 1.616 178.108 176.300 0.320 0.000 1.090 286 M CA 0.591 56.044 55.300 0.254 0.000 1.110 286 M CB -1.239 31.537 32.600 0.293 0.000 1.407 286 M HN 0.664 nan 8.290 nan 0.000 0.470 287 W N 1.992 123.368 121.300 0.127 0.000 2.381 287 W HA -0.169 4.491 4.660 -0.000 0.000 0.301 287 W C 1.435 178.069 176.519 0.192 0.000 1.205 287 W CA 1.318 58.760 57.345 0.161 0.000 1.285 287 W CB 0.003 29.517 29.460 0.089 0.000 1.133 287 W HN 0.319 nan 8.180 nan 0.000 0.521 288 E N 0.649 120.914 120.200 0.108 0.000 2.077 288 E HA -0.247 4.102 4.350 -0.000 0.000 0.193 288 E C 2.095 178.683 176.600 -0.021 0.000 0.989 288 E CA 1.865 58.257 56.400 -0.014 0.000 0.800 288 E CB -0.489 29.240 29.700 0.049 0.000 0.746 288 E HN 0.318 nan 8.360 nan 0.000 0.452 289 I N 0.503 121.113 120.570 0.067 0.000 2.226 289 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 289 I C 2.281 178.459 176.117 0.101 0.000 1.100 289 I CA 0.841 62.191 61.300 0.083 0.000 1.374 289 I CB -0.219 37.856 38.000 0.126 0.000 1.057 289 I HN 0.095 nan 8.210 nan 0.000 0.413 290 F N 2.133 122.058 119.950 -0.041 0.000 2.126 290 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 290 F C 2.287 177.979 175.800 -0.181 0.000 1.096 290 F CA 1.763 59.728 58.000 -0.058 0.000 1.255 290 F CB -0.453 38.496 39.000 -0.084 0.000 0.997 290 F HN 0.103 nan 8.300 nan 0.000 0.479 291 N N -0.407 118.071 118.700 -0.370 0.000 2.415 291 N HA 0.087 4.827 4.740 -0.000 0.000 0.176 291 N C 1.473 176.814 175.510 -0.283 0.000 1.042 291 N CA 1.064 53.824 53.050 -0.482 0.000 0.902 291 N CB 0.120 38.278 38.487 -0.548 0.000 0.986 291 N HN 0.397 nan 8.380 nan 0.000 0.447 292 A N -0.322 122.391 122.820 -0.179 0.000 2.312 292 A HA 0.132 4.452 4.320 -0.000 0.000 0.215 292 A C 1.626 179.168 177.584 -0.070 0.000 1.256 292 A CA 0.018 51.989 52.037 -0.109 0.000 0.966 292 A CB 0.407 19.362 19.000 -0.076 0.000 1.053 292 A HN 0.166 nan 8.150 nan 0.000 0.510 293 Q N -0.484 119.284 119.800 -0.053 0.000 2.185 293 Q HA 0.278 4.618 4.340 -0.000 0.000 0.234 293 Q C -0.746 175.251 176.000 -0.005 0.000 0.819 293 Q CA -0.016 55.776 55.803 -0.018 0.000 0.961 293 Q CB 0.570 29.313 28.738 0.008 0.000 1.140 293 Q HN 0.369 nan 8.270 nan 0.000 0.492 294 I N 3.886 124.445 120.570 -0.019 0.000 2.321 294 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 294 I C -2.222 173.862 176.117 -0.056 0.000 0.998 294 I CA -2.750 58.558 61.300 0.013 0.000 1.227 294 I CB 0.687 38.739 38.000 0.087 0.000 1.368 294 I HN 0.040 nan 8.210 nan 0.000 0.466 295 P HA 0.082 nan 4.420 nan 0.000 0.271 295 P C 0.699 177.957 177.300 -0.070 0.000 1.218 295 P CA -0.108 62.964 63.100 -0.046 0.000 0.780 295 P CB 1.207 32.894 31.700 -0.022 0.000 0.901 296 E N 2.380 122.532 120.200 -0.081 0.000 2.130 296 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 296 E C 1.736 178.298 176.600 -0.063 0.000 0.998 296 E CA 2.336 58.684 56.400 -0.086 0.000 0.806 296 E CB -0.742 28.915 29.700 -0.071 0.000 0.738 296 E HN 0.461 nan 8.360 nan 0.000 0.459 297 S N -0.208 115.465 115.700 -0.046 0.000 2.382 297 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 297 S C 1.851 176.426 174.600 -0.042 0.000 1.027 297 S CA 1.136 59.313 58.200 -0.039 0.000 0.991 297 S CB -0.340 62.843 63.200 -0.029 0.000 0.823 297 S HN 0.209 nan 8.310 nan 0.000 0.469 298 E N 1.519 121.701 120.200 -0.029 0.000 2.107 298 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 298 E C 2.388 178.943 176.600 -0.075 0.000 0.982 298 E CA 0.659 57.044 56.400 -0.025 0.000 0.809 298 E CB -0.275 29.470 29.700 0.076 0.000 0.756 298 E HN 0.604 nan 8.360 nan 0.000 0.459 299 R N 0.706 121.168 120.500 -0.062 0.000 2.075 299 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 299 R C 2.443 178.737 176.300 -0.011 0.000 1.126 299 R CA 1.184 57.266 56.100 -0.031 0.000 0.963 299 R CB -0.139 30.078 30.300 -0.137 0.000 0.858 299 R HN 0.019 nan 8.270 nan 0.000 0.435 300 K N 0.912 121.289 120.400 -0.039 0.000 2.057 300 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 300 K C 2.211 178.768 176.600 -0.071 0.000 1.049 300 K CA 1.270 57.535 56.287 -0.037 0.000 0.931 300 K CB -0.028 32.449 32.500 -0.038 0.000 0.714 300 K HN -0.004 nan 8.250 nan 0.000 0.440 301 R N 0.772 121.213 120.500 -0.098 0.000 2.083 301 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 301 R C 2.288 178.450 176.300 -0.229 0.000 1.137 301 R CA 1.560 57.574 56.100 -0.143 0.000 0.951 301 R CB -0.280 29.940 30.300 -0.134 0.000 0.851 301 R HN 0.227 nan 8.270 nan 0.000 0.434 302 L N 0.017 121.069 121.223 -0.285 0.000 2.083 302 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 302 L C 2.650 179.375 176.870 -0.242 0.000 1.083 302 L CA 1.345 55.910 54.840 -0.458 0.000 0.752 302 L CB -0.524 41.183 42.059 -0.586 0.000 0.899 302 L HN 0.258 nan 8.230 nan 0.000 0.433 303 R N 0.104 120.572 120.500 -0.053 0.000 2.193 303 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 303 R C 2.518 178.747 176.300 -0.117 0.000 1.110 303 R CA 1.484 57.586 56.100 0.004 0.000 0.988 303 R CB -0.228 30.101 30.300 0.048 0.000 0.871 303 R HN 0.454 nan 8.270 nan 0.000 0.458 304 S N 0.029 115.635 115.700 -0.156 0.000 2.481 304 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 304 S C 1.839 176.303 174.600 -0.227 0.000 0.996 304 S CA 0.479 58.571 58.200 -0.180 0.000 0.942 304 S CB -0.048 63.064 63.200 -0.145 0.000 0.768 304 S HN 0.221 nan 8.310 nan 0.000 0.520 305 L N -0.239 120.821 121.223 -0.271 0.000 2.145 305 L HA 0.271 4.611 4.340 -0.000 0.000 0.201 305 L C 1.242 177.992 176.870 -0.199 0.000 1.075 305 L CA 0.605 55.281 54.840 -0.273 0.000 0.773 305 L CB -0.239 41.534 42.059 -0.477 0.000 0.936 305 L HN 0.350 nan 8.230 nan 0.000 0.451 306 Q N -1.562 118.136 119.800 -0.169 0.000 2.565 306 Q HA 0.382 4.722 4.340 -0.000 0.000 0.294 306 Q C -1.603 174.326 176.000 -0.118 0.000 1.005 306 Q CA -0.737 55.022 55.803 -0.073 0.000 0.771 306 Q CB 2.322 31.154 28.738 0.157 0.000 1.486 306 Q HN -0.098 nan 8.270 nan 0.000 0.422 307 F N 1.468 121.488 119.950 0.116 0.000 2.421 307 F HA 0.234 4.761 4.527 -0.000 0.000 0.358 307 F C 0.084 175.961 175.800 0.129 0.000 1.115 307 F CA -0.489 57.575 58.000 0.107 0.000 1.160 307 F CB 0.524 39.571 39.000 0.078 0.000 1.123 307 F HN 0.231 nan 8.300 nan 0.000 0.508 308 L N 5.279 126.665 121.223 0.272 0.000 2.352 308 L HA 0.268 4.608 4.340 -0.000 0.000 0.272 308 L C 0.719 177.671 176.870 0.137 0.000 1.109 308 L CA 0.178 55.105 54.840 0.145 0.000 0.952 308 L CB -0.245 41.788 42.059 -0.043 0.000 1.314 308 L HN 0.489 nan 8.230 nan 0.000 0.427 309 D N 1.810 122.296 120.400 0.144 0.000 2.224 309 D HA -0.048 4.592 4.640 -0.000 0.000 0.205 309 D C 0.056 176.385 176.300 0.049 0.000 0.965 309 D CA 1.140 55.198 54.000 0.097 0.000 0.852 309 D CB 0.449 41.291 40.800 0.071 0.000 0.947 309 D HN 0.491 nan 8.370 nan 0.000 0.494 310 E N 0.753 120.966 120.200 0.022 0.000 3.037 310 E HA 0.079 4.429 4.350 -0.000 0.000 0.220 310 E C 0.912 177.485 176.600 -0.044 0.000 1.142 310 E CA -0.334 56.060 56.400 -0.011 0.000 0.888 310 E CB 1.312 31.000 29.700 -0.020 0.000 1.329 310 E HN 0.036 nan 8.360 nan 0.000 0.409 311 L N 1.734 122.945 121.223 -0.020 0.000 2.042 311 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 311 L C 2.160 178.964 176.870 -0.109 0.000 1.076 311 L CA 2.095 56.925 54.840 -0.017 0.000 0.749 311 L CB -0.019 42.098 42.059 0.096 0.000 0.893 311 L HN 0.298 nan 8.230 nan 0.000 0.432 312 E N -0.033 120.102 120.200 -0.108 0.000 2.077 312 E HA -0.242 4.107 4.350 -0.000 0.000 0.193 312 E C 2.006 178.485 176.600 -0.201 0.000 0.989 312 E CA 1.772 58.063 56.400 -0.182 0.000 0.800 312 E CB -0.216 29.418 29.700 -0.110 0.000 0.746 312 E HN 0.636 nan 8.360 nan 0.000 0.452 313 E N -0.230 119.891 120.200 -0.131 0.000 2.110 313 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 313 E C 2.099 178.623 176.600 -0.127 0.000 0.988 313 E CA 1.092 57.426 56.400 -0.109 0.000 0.804 313 E CB -0.226 29.428 29.700 -0.077 0.000 0.745 313 E HN 0.271 nan 8.360 nan 0.000 0.458 314 L N 1.785 122.912 121.223 -0.159 0.000 2.017 314 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 314 L C 2.290 179.026 176.870 -0.224 0.000 1.073 314 L CA 1.905 56.647 54.840 -0.164 0.000 0.745 314 L CB -0.314 41.616 42.059 -0.215 0.000 0.894 314 L HN -0.096 nan 8.230 nan 0.000 0.432 315 K N -0.872 119.214 120.400 -0.524 0.000 2.032 315 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 315 K C 1.861 178.176 176.600 -0.474 0.000 1.048 315 K CA 2.175 57.872 56.287 -0.984 0.000 0.927 315 K CB -0.267 31.302 32.500 -1.553 0.000 0.712 315 K HN 0.295 nan 8.250 nan 0.000 0.441 316 V N 1.603 121.343 119.914 -0.291 0.000 2.407 316 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 316 V C 2.419 178.516 176.094 0.006 0.000 1.055 316 V CA 2.130 64.363 62.300 -0.112 0.000 1.049 316 V CB -0.411 31.372 31.823 -0.067 0.000 0.662 316 V HN 0.512 nan 8.190 nan 0.000 0.455 317 M N -0.581 119.023 119.600 0.007 0.000 2.098 317 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 317 M C 2.177 178.592 176.300 0.191 0.000 1.072 317 M CA 1.683 57.057 55.300 0.122 0.000 1.133 317 M CB -0.153 32.537 32.600 0.149 0.000 1.344 317 M HN 0.180 nan 8.290 nan 0.000 0.414 318 Q N 0.019 119.906 119.800 0.146 0.000 2.436 318 Q HA -0.045 4.295 4.340 -0.000 0.000 0.209 318 Q C 1.846 177.959 176.000 0.188 0.000 0.965 318 Q CA 1.710 57.654 55.803 0.235 0.000 0.910 318 Q CB -0.648 28.246 28.738 0.261 0.000 0.980 318 Q HN 0.735 nan 8.270 nan 0.000 0.491 319 T N -3.767 110.807 114.554 0.033 0.000 3.113 319 T HA -0.015 4.335 4.350 -0.000 0.000 0.256 319 T C 0.781 175.251 174.700 -0.383 0.000 1.131 319 T CA 0.509 62.540 62.100 -0.115 0.000 1.074 319 T CB -0.166 68.572 68.868 -0.217 0.000 0.944 319 T HN 0.261 nan 8.240 nan 0.000 0.516 320 H N -0.192 118.662 119.070 -0.359 0.000 2.505 320 H HA 0.414 4.970 4.556 -0.000 0.000 0.289 320 H C -0.993 173.878 175.328 -0.762 0.000 1.052 320 H CA -0.461 55.173 56.048 -0.689 0.000 1.156 320 H CB -0.073 28.758 29.762 -1.551 0.000 1.507 320 H HN 0.402 nan 8.280 nan 0.000 0.548 321 Y N 0.747 120.939 120.300 -0.180 0.000 2.425 321 Y HA 0.389 4.939 4.550 -0.000 0.000 0.344 321 Y C -0.155 175.580 175.900 -0.274 0.000 0.969 321 Y CA -1.521 56.420 58.100 -0.264 0.000 1.052 321 Y CB 1.764 40.130 38.460 -0.156 0.000 1.215 321 Y HN 0.001 nan 8.280 nan 0.000 0.451 322 I N 1.096 121.468 120.570 -0.329 0.000 2.828 322 I HA 0.719 4.889 4.170 -0.000 0.000 0.302 322 I C -1.956 174.038 176.117 -0.204 0.000 1.101 322 I CA -1.282 59.867 61.300 -0.250 0.000 1.031 322 I CB 2.280 40.073 38.000 -0.345 0.000 1.231 322 I HN 0.441 nan 8.210 nan 0.000 0.427 323 L N 6.085 127.294 121.223 -0.024 0.000 2.298 323 L HA 0.584 4.924 4.340 -0.000 0.000 0.284 323 L C -0.819 176.044 176.870 -0.011 0.000 1.013 323 L CA -0.464 54.413 54.840 0.060 0.000 0.824 323 L CB 1.440 43.575 42.059 0.126 0.000 1.221 323 L HN 0.750 nan 8.230 nan 0.000 0.418 324 M N 5.163 124.740 119.600 -0.039 0.000 2.205 324 M HA 0.431 4.911 4.480 -0.000 0.000 0.344 324 M C -1.389 174.821 176.300 -0.150 0.000 1.085 324 M CA -0.311 54.924 55.300 -0.108 0.000 1.001 324 M CB 1.186 33.687 32.600 -0.164 0.000 1.626 324 M HN 0.582 nan 8.290 nan 0.000 0.442 325 K N 3.679 124.009 120.400 -0.116 0.000 2.394 325 K HA 0.737 5.057 4.320 -0.000 0.000 0.260 325 K C -1.033 175.518 176.600 -0.081 0.000 0.967 325 K CA -0.509 55.727 56.287 -0.084 0.000 0.855 325 K CB 1.792 34.277 32.500 -0.024 0.000 1.101 325 K HN 0.708 nan 8.250 nan 0.000 0.433 326 A N 3.486 126.263 122.820 -0.072 0.000 2.318 326 A HA 0.400 4.720 4.320 -0.000 0.000 0.317 326 A C -0.904 176.834 177.584 0.257 0.000 1.159 326 A CA -0.685 51.392 52.037 0.067 0.000 0.799 326 A CB 0.913 19.887 19.000 -0.044 0.000 1.194 326 A HN 0.675 nan 8.150 nan 0.000 0.479 327 Q N 1.105 121.062 119.800 0.263 0.000 2.356 327 Q HA 0.561 4.901 4.340 -0.000 0.000 0.270 327 Q C -1.476 174.732 176.000 0.347 0.000 1.058 327 Q CA -0.367 55.549 55.803 0.189 0.000 0.802 327 Q CB 2.573 31.376 28.738 0.108 0.000 1.303 327 Q HN 0.836 nan 8.270 nan 0.000 0.444 328 W N 0.657 122.040 121.300 0.138 0.000 3.031 328 W HA 0.611 5.271 4.660 -0.000 0.000 0.337 328 W C -1.233 175.309 176.519 0.038 0.000 1.187 328 W CA -0.860 56.551 57.345 0.110 0.000 1.166 328 W CB 1.199 30.748 29.460 0.150 0.000 1.437 328 W HN 0.564 nan 8.180 nan 0.000 0.551 329 H N 2.664 121.741 119.070 0.011 0.000 3.059 329 H HA 0.191 4.746 4.556 -0.000 0.000 0.302 329 H C -0.674 174.501 175.328 -0.255 0.000 1.264 329 H CA -0.680 55.206 56.048 -0.269 0.000 1.615 329 H CB 0.061 29.547 29.762 -0.460 0.000 1.795 329 H HN 0.784 nan 8.280 nan 0.000 0.556 330 H N 1.671 120.838 119.070 0.162 0.000 2.517 330 H HA 0.433 4.989 4.556 -0.000 0.000 0.346 330 H C -0.867 174.188 175.328 -0.455 0.000 1.222 330 H CA -0.798 55.204 56.048 -0.077 0.000 1.314 330 H CB 1.697 31.577 29.762 0.197 0.000 1.609 330 H HN 0.564 nan 8.280 nan 0.000 0.571 331 H N 0.078 119.097 119.070 -0.085 0.000 2.488 331 H HA 0.187 4.743 4.556 -0.000 0.000 0.237 331 H C -0.726 174.175 175.328 -0.712 0.000 1.395 331 H CA -0.281 55.583 56.048 -0.306 0.000 1.491 331 H CB 0.073 29.683 29.762 -0.253 0.000 1.567 331 H HN 0.745 nan 8.280 nan 0.000 0.508 332 H N -0.195 118.797 119.070 -0.130 0.000 2.549 332 H HA 0.099 4.655 4.556 -0.000 0.000 0.279 332 H C -0.113 175.126 175.328 -0.148 0.000 1.018 332 H CA -0.314 55.669 56.048 -0.109 0.000 1.175 332 H CB 0.081 29.857 29.762 0.022 0.000 1.485 332 H HN 0.651 nan 8.280 nan 0.000 0.543 333 H N 0.124 119.284 119.070 0.149 0.000 2.591 333 H HA -0.204 4.352 4.556 -0.000 0.000 0.325 333 H C -0.168 175.143 175.328 -0.028 0.000 1.096 333 H CA 0.300 56.391 56.048 0.071 0.000 1.108 333 H CB -1.522 28.257 29.762 0.028 0.000 1.590 333 H HN 0.549 nan 8.280 nan 0.000 0.399 334 H N 0.000 119.177 119.070 0.178 0.000 2.539 334 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 334 H CA 0.000 56.120 56.048 0.121 0.000 1.023 334 H CB 0.000 29.815 29.762 0.088 0.000 1.292 334 H HN 0.000 nan 8.280 nan 0.000 0.496