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 1rje_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 0.000 176.383 176.600 -0.362 0.000 1.382 2 E CA 0.000 56.198 56.400 -0.337 0.000 0.976 2 E CB 0.000 29.608 29.700 -0.154 0.000 0.812 3 R N -0.067 120.299 120.500 -0.223 0.000 2.090 3 R HA 0.100 4.440 4.340 -0.000 0.000 0.228 3 R C 1.984 178.181 176.300 -0.171 0.000 1.110 3 R CA 1.676 57.668 56.100 -0.179 0.000 0.973 3 R CB -0.273 29.963 30.300 -0.107 0.000 0.869 3 R HN 0.617 nan 8.270 nan 0.000 0.440 4 I N 0.387 120.869 120.570 -0.146 0.000 2.315 4 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 4 I C 1.982 177.981 176.117 -0.196 0.000 1.117 4 I CA 1.105 62.322 61.300 -0.138 0.000 1.404 4 I CB -0.026 37.918 38.000 -0.093 0.000 1.071 4 I HN 0.184 nan 8.210 nan 0.000 0.419 5 I N 0.089 120.534 120.570 -0.209 0.000 2.394 5 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 5 I C 2.349 178.337 176.117 -0.215 0.000 1.136 5 I CA 1.253 62.396 61.300 -0.262 0.000 1.425 5 I CB -0.273 37.655 38.000 -0.119 0.000 1.079 5 I HN 0.273 nan 8.210 nan 0.000 0.425 6 Q N 0.159 119.851 119.800 -0.179 0.000 2.230 6 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 6 Q C 1.871 177.681 176.000 -0.316 0.000 0.963 6 Q CA 0.951 56.668 55.803 -0.143 0.000 0.866 6 Q CB -0.006 28.648 28.738 -0.139 0.000 0.931 6 Q HN 0.558 nan 8.270 nan 0.000 0.452 7 Q N -0.350 119.220 119.800 -0.384 0.000 2.444 7 Q HA -0.046 4.294 4.340 -0.000 0.000 0.206 7 Q C 1.730 177.518 176.000 -0.355 0.000 0.948 7 Q CA 1.134 56.582 55.803 -0.592 0.000 0.946 7 Q CB 0.321 28.854 28.738 -0.340 0.000 1.027 7 Q HN 0.464 nan 8.270 nan 0.000 0.513 8 T N -2.198 112.208 114.554 -0.246 0.000 2.995 8 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 8 T C 1.345 176.041 174.700 -0.007 0.000 1.091 8 T CA 1.284 63.316 62.100 -0.113 0.000 1.128 8 T CB -0.065 68.666 68.868 -0.228 0.000 0.891 8 T HN 0.119 nan 8.240 nan 0.000 0.492 9 D N 0.427 120.792 120.400 -0.058 0.000 2.219 9 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 9 D C 1.606 178.007 176.300 0.168 0.000 0.970 9 D CA 0.755 54.784 54.000 0.049 0.000 0.851 9 D CB -0.468 40.355 40.800 0.038 0.000 0.943 9 D HN 0.678 nan 8.370 nan 0.000 0.488 10 Y N -0.096 120.241 120.300 0.061 0.000 2.224 10 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 10 Y C 2.135 178.060 175.900 0.042 0.000 1.146 10 Y CA 0.553 58.687 58.100 0.055 0.000 1.182 10 Y CB 0.109 38.596 38.460 0.046 0.000 0.983 10 Y HN 0.029 nan 8.280 nan 0.000 0.524 11 D N -0.072 120.448 120.400 0.199 0.000 2.234 11 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 11 D C 2.112 178.473 176.300 0.101 0.000 0.962 11 D CA 0.834 54.912 54.000 0.130 0.000 0.855 11 D CB 0.092 40.965 40.800 0.122 0.000 0.951 11 D HN 0.315 nan 8.370 nan 0.000 0.500 12 A N 0.592 123.476 122.820 0.108 0.000 2.014 12 A HA -0.086 4.233 4.320 -0.000 0.000 0.218 12 A C 2.033 179.634 177.584 0.029 0.000 1.163 12 A CA 0.607 52.686 52.037 0.069 0.000 0.652 12 A CB -0.212 18.839 19.000 0.086 0.000 0.808 12 A HN 0.207 nan 8.150 nan 0.000 0.449 13 L N -0.795 120.465 121.223 0.060 0.000 2.307 13 L HA 0.117 4.457 4.340 -0.000 0.000 0.211 13 L C 2.194 179.072 176.870 0.013 0.000 1.099 13 L CA 1.848 56.704 54.840 0.027 0.000 0.816 13 L CB -0.285 41.835 42.059 0.103 0.000 0.952 13 L HN 0.216 nan 8.230 nan 0.000 0.455 14 S N -1.621 114.099 115.700 0.033 0.000 2.406 14 S HA -0.142 4.327 4.470 -0.000 0.000 0.228 14 S C 2.007 176.604 174.600 -0.006 0.000 1.020 14 S CA 1.194 59.399 58.200 0.009 0.000 0.965 14 S CB -0.577 62.634 63.200 0.019 0.000 0.798 14 S HN 0.580 nan 8.310 nan 0.000 0.488 15 C N 1.381 120.678 119.300 -0.007 0.000 2.466 15 C HA 0.095 4.555 4.460 -0.000 0.000 0.278 15 C C 2.708 177.667 174.990 -0.052 0.000 1.288 15 C CA 0.600 59.601 59.018 -0.028 0.000 1.722 15 C CB -0.740 26.983 27.740 -0.029 0.000 2.017 15 C HN 0.492 nan 8.230 nan 0.000 0.488 16 K N 1.128 121.484 120.400 -0.074 0.000 2.057 16 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 16 K C 1.664 178.204 176.600 -0.100 0.000 1.050 16 K CA 1.491 57.705 56.287 -0.122 0.000 0.935 16 K CB -0.469 31.888 32.500 -0.238 0.000 0.715 16 K HN 0.447 nan 8.250 nan 0.000 0.439 17 L N -0.393 120.786 121.223 -0.072 0.000 2.313 17 L HA 0.077 4.417 4.340 -0.000 0.000 0.214 17 L C 2.179 179.059 176.870 0.017 0.000 1.119 17 L CA 0.736 55.567 54.840 -0.015 0.000 0.809 17 L CB -0.289 41.777 42.059 0.012 0.000 0.933 17 L HN 0.188 nan 8.230 nan 0.000 0.449 18 A N -0.017 122.804 122.820 0.002 0.000 1.975 18 A HA 0.079 4.399 4.320 -0.000 0.000 0.215 18 A C 2.496 180.105 177.584 0.043 0.000 1.170 18 A CA 1.180 53.224 52.037 0.012 0.000 0.656 18 A CB -0.338 18.655 19.000 -0.012 0.000 0.821 18 A HN 0.321 nan 8.150 nan 0.000 0.449 19 A N -0.006 122.833 122.820 0.032 0.000 1.929 19 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 19 A C 2.002 179.698 177.584 0.188 0.000 1.176 19 A CA 1.342 53.434 52.037 0.091 0.000 0.628 19 A CB -0.474 18.547 19.000 0.036 0.000 0.816 19 A HN 0.458 nan 8.150 nan 0.000 0.444 20 I N -1.078 119.577 120.570 0.142 0.000 2.500 20 I HA -0.117 4.053 4.170 -0.000 0.000 0.252 20 I C 2.636 178.825 176.117 0.121 0.000 1.142 20 I CA 1.203 62.601 61.300 0.164 0.000 1.451 20 I CB -0.066 38.056 38.000 0.203 0.000 1.093 20 I HN 0.336 nan 8.210 nan 0.000 0.430 21 S N 0.184 115.943 115.700 0.098 0.000 2.428 21 S HA -0.064 4.406 4.470 -0.000 0.000 0.230 21 S C 1.926 176.564 174.600 0.064 0.000 1.014 21 S CA 0.914 59.157 58.200 0.072 0.000 0.957 21 S CB 0.007 63.240 63.200 0.056 0.000 0.784 21 S HN 0.226 nan 8.310 nan 0.000 0.499 22 V N -0.202 119.771 119.914 0.097 0.000 2.599 22 V HA 0.345 4.465 4.120 -0.000 0.000 0.245 22 V C 1.996 178.085 176.094 -0.008 0.000 1.046 22 V CA 1.153 63.499 62.300 0.077 0.000 1.065 22 V CB -0.038 31.907 31.823 0.203 0.000 0.703 22 V HN 0.647 nan 8.190 nan 0.000 0.464 23 G N -2.187 106.626 108.800 0.021 0.000 2.738 23 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.195 23 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.195 23 G C 0.661 175.525 174.900 -0.061 0.000 1.001 23 G CA 0.182 45.247 45.100 -0.059 0.000 0.759 23 G HN 0.308 nan 8.290 nan 0.000 0.494 24 Y N 0.675 120.943 120.300 -0.053 0.000 2.096 24 Y HA 0.065 4.615 4.550 -0.000 0.000 0.278 24 Y C 1.695 177.644 175.900 0.082 0.000 1.192 24 Y CA 1.666 59.735 58.100 -0.052 0.000 1.143 24 Y CB -0.137 38.282 38.460 -0.068 0.000 0.963 24 Y HN 0.247 nan 8.280 nan 0.000 0.505 25 L N 0.768 122.129 121.223 0.231 0.000 2.333 25 L HA 0.406 4.746 4.340 -0.000 0.000 0.269 25 L C -2.454 174.468 176.870 0.086 0.000 1.010 25 L CA -2.394 52.522 54.840 0.125 0.000 0.818 25 L CB 1.963 44.124 42.059 0.170 0.000 1.306 25 L HN -0.239 nan 8.230 nan 0.000 0.430 26 P HA 0.064 nan 4.420 nan 0.000 0.284 26 P C -0.761 176.445 177.300 -0.156 0.000 1.253 26 P CA -0.422 62.469 63.100 -0.349 0.000 0.800 26 P CB 1.597 32.909 31.700 -0.646 0.000 0.961 27 S N 1.628 117.257 115.700 -0.119 0.000 2.405 27 S HA 0.117 4.587 4.470 -0.000 0.000 0.291 27 S C 1.481 176.034 174.600 -0.079 0.000 1.137 27 S CA -0.159 58.029 58.200 -0.021 0.000 1.061 27 S CB -0.534 62.705 63.200 0.064 0.000 1.001 27 S HN 0.451 nan 8.310 nan 0.000 0.507 28 S N 4.038 119.700 115.700 -0.065 0.000 2.453 28 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 28 S C 1.824 176.399 174.600 -0.041 0.000 1.005 28 S CA 0.735 58.895 58.200 -0.066 0.000 0.949 28 S CB -0.541 62.625 63.200 -0.057 0.000 0.774 28 S HN 0.769 nan 8.310 nan 0.000 0.510 29 G N 1.969 110.756 108.800 -0.021 0.000 2.404 29 G HA2 0.115 4.075 3.960 -0.000 0.000 0.213 29 G HA3 0.115 4.075 3.960 -0.000 0.000 0.213 29 G C 1.424 176.320 174.900 -0.006 0.000 1.189 29 G CA 0.607 45.702 45.100 -0.008 0.000 0.796 29 G HN 0.483 nan 8.290 nan 0.000 0.532 30 L N -0.064 121.155 121.223 -0.007 0.000 2.131 30 L HA 0.018 4.358 4.340 -0.000 0.000 0.206 30 L C 2.942 179.799 176.870 -0.022 0.000 1.087 30 L CA 0.788 55.620 54.840 -0.014 0.000 0.767 30 L CB -0.330 41.710 42.059 -0.031 0.000 0.917 30 L HN 0.242 nan 8.230 nan 0.000 0.441 31 Q N 0.134 119.906 119.800 -0.045 0.000 2.435 31 Q HA 0.025 4.365 4.340 -0.000 0.000 0.207 31 Q C -0.057 175.938 176.000 -0.009 0.000 0.956 31 Q CA -0.061 55.721 55.803 -0.036 0.000 0.917 31 Q CB 0.244 28.924 28.738 -0.097 0.000 0.997 31 Q HN 0.271 nan 8.270 nan 0.000 0.497 32 R N 0.517 121.007 120.500 -0.017 0.000 3.336 32 R HA -0.166 4.174 4.340 -0.000 0.000 0.260 32 R C -1.043 175.235 176.300 -0.037 0.000 1.032 32 R CA 0.264 56.355 56.100 -0.016 0.000 0.693 32 R CB -2.317 27.990 30.300 0.012 0.000 1.134 32 R HN 0.251 nan 8.270 nan 0.000 0.433 33 L N 0.517 121.711 121.223 -0.048 0.000 2.309 33 L HA 0.363 4.703 4.340 -0.000 0.000 0.282 33 L C 1.404 178.241 176.870 -0.054 0.000 1.036 33 L CA -0.608 54.201 54.840 -0.051 0.000 0.806 33 L CB 1.745 43.768 42.059 -0.061 0.000 1.220 33 L HN 0.229 nan 8.230 nan 0.000 0.429 34 S N 1.594 117.261 115.700 -0.055 0.000 2.633 34 S HA 0.183 4.653 4.470 -0.000 0.000 0.257 34 S C 1.140 175.706 174.600 -0.056 0.000 1.265 34 S CA -0.743 57.425 58.200 -0.054 0.000 0.980 34 S CB 1.007 64.174 63.200 -0.055 0.000 1.017 34 S HN 0.323 nan 8.310 nan 0.000 0.577 35 V N 1.202 121.084 119.914 -0.054 0.000 2.427 35 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 35 V C 2.049 178.103 176.094 -0.068 0.000 1.051 35 V CA 2.155 64.421 62.300 -0.056 0.000 1.048 35 V CB -1.107 30.687 31.823 -0.048 0.000 0.666 35 V HN 0.770 nan 8.190 nan 0.000 0.456 36 D N -0.265 120.092 120.400 -0.072 0.000 2.149 36 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 36 D C 1.783 178.009 176.300 -0.123 0.000 0.972 36 D CA 0.730 54.676 54.000 -0.091 0.000 0.835 36 D CB -0.158 40.596 40.800 -0.078 0.000 0.966 36 D HN 0.319 nan 8.370 nan 0.000 0.476 37 L N 0.156 121.319 121.223 -0.099 0.000 2.395 37 L HA 0.091 4.431 4.340 -0.000 0.000 0.218 37 L C 1.836 178.654 176.870 -0.087 0.000 1.130 37 L CA 1.083 55.862 54.840 -0.101 0.000 0.826 37 L CB -0.201 41.838 42.059 -0.033 0.000 0.941 37 L HN -0.183 nan 8.230 nan 0.000 0.451 38 S N -0.819 114.836 115.700 -0.076 0.000 2.395 38 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 38 S C 1.908 176.476 174.600 -0.053 0.000 1.027 38 S CA 0.694 58.861 58.200 -0.055 0.000 0.965 38 S CB -0.118 63.042 63.200 -0.067 0.000 0.812 38 S HN 0.392 nan 8.310 nan 0.000 0.482 39 K N 1.424 121.761 120.400 -0.105 0.000 2.148 39 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 39 K C 1.740 178.193 176.600 -0.244 0.000 1.050 39 K CA 0.996 57.204 56.287 -0.131 0.000 0.942 39 K CB -0.018 32.407 32.500 -0.126 0.000 0.724 39 K HN 0.186 nan 8.250 nan 0.000 0.446 40 K N -0.712 119.452 120.400 -0.395 0.000 2.228 40 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 40 K C 1.899 177.935 176.600 -0.940 0.000 1.051 40 K CA 0.855 56.611 56.287 -0.884 0.000 0.960 40 K CB -0.109 31.681 32.500 -1.183 0.000 0.743 40 K HN 0.167 nan 8.250 nan 0.000 0.458 41 Y N 1.468 121.483 120.300 -0.474 0.000 2.242 41 Y HA -0.220 4.329 4.550 -0.000 0.000 0.291 41 Y C 2.114 177.955 175.900 -0.098 0.000 1.137 41 Y CA 1.602 59.612 58.100 -0.150 0.000 1.181 41 Y CB 0.034 38.488 38.460 -0.010 0.000 0.989 41 Y HN -0.047 nan 8.280 nan 0.000 0.527 42 T N -0.201 114.407 114.554 0.090 0.000 2.857 42 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 42 T C 1.526 176.218 174.700 -0.014 0.000 1.048 42 T CA 1.528 63.682 62.100 0.091 0.000 1.139 42 T CB -0.126 68.785 68.868 0.073 0.000 0.874 42 T HN 0.416 nan 8.240 nan 0.000 0.455 43 E N -0.278 119.826 120.200 -0.160 0.000 2.152 43 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 43 E C 1.851 178.408 176.600 -0.071 0.000 0.983 43 E CA 0.602 56.906 56.400 -0.161 0.000 0.818 43 E CB 0.047 29.573 29.700 -0.290 0.000 0.758 43 E HN 0.528 nan 8.360 nan 0.000 0.467 44 W N 0.096 121.305 121.300 -0.152 0.000 2.453 44 W HA -0.020 4.640 4.660 -0.000 0.000 0.289 44 W C 1.751 178.192 176.519 -0.130 0.000 1.215 44 W CA 0.913 58.137 57.345 -0.203 0.000 1.297 44 W CB -0.793 28.433 29.460 -0.390 0.000 1.113 44 W HN 0.316 nan 8.180 nan 0.000 0.551 45 H N -1.054 118.095 119.070 0.131 0.000 2.448 45 H HA 0.043 4.599 4.556 -0.000 0.000 0.292 45 H C 2.297 177.705 175.328 0.134 0.000 1.035 45 H CA 0.998 57.088 56.048 0.071 0.000 1.349 45 H CB 0.202 29.937 29.762 -0.046 0.000 1.425 45 H HN -0.081 nan 8.280 nan 0.000 0.539 46 R N -0.143 120.488 120.500 0.219 0.000 2.092 46 R HA -0.068 4.271 4.340 -0.000 0.000 0.231 46 R C 2.391 178.788 176.300 0.163 0.000 1.119 46 R CA 1.183 57.382 56.100 0.165 0.000 0.970 46 R CB -0.093 30.270 30.300 0.105 0.000 0.864 46 R HN 0.090 nan 8.270 nan 0.000 0.440 47 S N -0.424 115.374 115.700 0.164 0.000 2.489 47 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 47 S C 1.471 176.175 174.600 0.172 0.000 0.995 47 S CA 0.443 58.728 58.200 0.142 0.000 0.934 47 S CB -0.059 63.223 63.200 0.135 0.000 0.771 47 S HN 0.386 nan 8.310 nan 0.000 0.522 48 Y N 0.779 121.152 120.300 0.122 0.000 2.395 48 Y HA 0.119 4.669 4.550 -0.000 0.000 0.293 48 Y C 1.807 177.789 175.900 0.136 0.000 1.123 48 Y CA 0.948 59.123 58.100 0.124 0.000 1.227 48 Y CB -0.022 38.522 38.460 0.140 0.000 1.012 48 Y HN 0.336 nan 8.280 nan 0.000 0.552 49 L N -0.128 121.277 121.223 0.303 0.000 2.095 49 L HA -0.057 4.283 4.340 -0.000 0.000 0.204 49 L C 1.880 178.876 176.870 0.210 0.000 1.080 49 L CA 1.629 56.639 54.840 0.285 0.000 0.759 49 L CB -0.600 41.623 42.059 0.274 0.000 0.914 49 L HN 0.232 nan 8.230 nan 0.000 0.439 50 I N -0.915 119.721 120.570 0.110 0.000 2.353 50 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 50 I C 1.962 178.032 176.117 -0.080 0.000 1.119 50 I CA 1.428 62.717 61.300 -0.018 0.000 1.417 50 I CB -0.401 37.597 38.000 -0.004 0.000 1.078 50 I HN 0.229 nan 8.210 nan 0.000 0.421 51 T N 0.905 115.440 114.554 -0.031 0.000 2.951 51 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 51 T C 1.779 176.492 174.700 0.022 0.000 1.073 51 T CA 0.728 62.812 62.100 -0.025 0.000 1.134 51 T CB -0.138 68.722 68.868 -0.013 0.000 0.884 51 T HN 0.167 nan 8.240 nan 0.000 0.479 52 L N 1.465 122.681 121.223 -0.011 0.000 2.201 52 L HA 0.140 4.480 4.340 -0.000 0.000 0.212 52 L C 2.198 179.097 176.870 0.048 0.000 1.105 52 L CA 1.680 56.551 54.840 0.052 0.000 0.775 52 L CB -0.469 41.651 42.059 0.102 0.000 0.913 52 L HN 0.023 nan 8.230 nan 0.000 0.440 53 K N -0.225 120.101 120.400 -0.124 0.000 2.057 53 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 53 K C 2.259 178.701 176.600 -0.263 0.000 1.050 53 K CA 1.431 57.472 56.287 -0.409 0.000 0.935 53 K CB -0.069 31.815 32.500 -1.027 0.000 0.715 53 K HN 0.332 nan 8.250 nan 0.000 0.439 54 K N -0.416 119.835 120.400 -0.248 0.000 2.097 54 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 54 K C 1.470 177.853 176.600 -0.362 0.000 1.049 54 K CA 1.351 57.438 56.287 -0.333 0.000 0.933 54 K CB -0.023 32.213 32.500 -0.439 0.000 0.717 54 K HN 0.066 nan 8.250 nan 0.000 0.442 55 F N -0.343 119.558 119.950 -0.081 0.000 2.749 55 F HA 0.224 4.751 4.527 -0.000 0.000 0.300 55 F C 0.283 176.068 175.800 -0.025 0.000 1.103 55 F CA -0.088 57.883 58.000 -0.047 0.000 1.342 55 F CB 1.008 39.980 39.000 -0.046 0.000 1.098 55 F HN -0.202 nan 8.300 nan 0.000 0.586 56 S N -0.829 114.936 115.700 0.108 0.000 2.582 56 S HA 0.270 4.740 4.470 -0.000 0.000 0.287 56 S C 0.407 175.046 174.600 0.065 0.000 1.146 56 S CA -0.746 57.505 58.200 0.085 0.000 0.941 56 S CB 1.063 64.320 63.200 0.094 0.000 1.115 56 S HN 0.215 nan 8.310 nan 0.000 0.458 57 R N 2.996 123.529 120.500 0.056 0.000 2.100 57 R HA 0.207 4.547 4.340 -0.000 0.000 0.220 57 R C 2.157 178.514 176.300 0.096 0.000 1.091 57 R CA 0.627 56.777 56.100 0.082 0.000 0.986 57 R CB -0.113 30.216 30.300 0.048 0.000 0.888 57 R HN 0.653 nan 8.270 nan 0.000 0.444 58 R N -0.081 120.451 120.500 0.054 0.000 2.090 58 R HA -0.001 4.339 4.340 -0.000 0.000 0.228 58 R C 1.958 178.229 176.300 -0.048 0.000 1.110 58 R CA 1.308 57.425 56.100 0.029 0.000 0.973 58 R CB -0.099 30.232 30.300 0.051 0.000 0.869 58 R HN 0.244 nan 8.270 nan 0.000 0.440 59 A N 0.086 122.834 122.820 -0.119 0.000 1.929 59 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 59 A C 1.840 179.234 177.584 -0.315 0.000 1.176 59 A CA 0.766 52.509 52.037 -0.490 0.000 0.628 59 A CB -0.569 18.129 19.000 -0.504 0.000 0.816 59 A HN 0.491 nan 8.150 nan 0.000 0.444 60 F N 1.137 120.969 119.950 -0.197 0.000 2.407 60 F HA 0.096 4.623 4.527 -0.000 0.000 0.299 60 F C 2.077 177.825 175.800 -0.087 0.000 1.097 60 F CA 1.067 58.999 58.000 -0.115 0.000 1.422 60 F CB -0.325 38.638 39.000 -0.062 0.000 1.067 60 F HN 0.182 nan 8.300 nan 0.000 0.539 61 G N 0.062 108.797 108.800 -0.109 0.000 2.408 61 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 61 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 61 G C 1.681 176.475 174.900 -0.175 0.000 1.156 61 G CA 0.436 45.448 45.100 -0.147 0.000 0.793 61 G HN 0.317 nan 8.290 nan 0.000 0.535 62 K N -0.139 120.170 120.400 -0.151 0.000 2.167 62 K HA 0.123 4.443 4.320 -0.000 0.000 0.203 62 K C 2.448 178.981 176.600 -0.113 0.000 1.052 62 K CA 0.431 56.663 56.287 -0.091 0.000 0.956 62 K CB 0.052 32.545 32.500 -0.012 0.000 0.735 62 K HN 0.178 nan 8.250 nan 0.000 0.451 63 V N 1.253 121.047 119.914 -0.200 0.000 2.407 63 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 63 V C 1.851 177.813 176.094 -0.219 0.000 1.041 63 V CA 1.957 64.161 62.300 -0.160 0.000 1.040 63 V CB -0.275 31.465 31.823 -0.138 0.000 0.671 63 V HN 0.333 nan 8.190 nan 0.000 0.455 64 D N 0.128 120.279 120.400 -0.415 0.000 2.117 64 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 64 D C 2.187 178.347 176.300 -0.234 0.000 0.982 64 D CA 1.361 55.100 54.000 -0.435 0.000 0.828 64 D CB -0.031 40.282 40.800 -0.813 0.000 0.967 64 D HN 0.308 nan 8.370 nan 0.000 0.464 65 K N -0.145 120.139 120.400 -0.194 0.000 2.057 65 K HA 0.017 4.337 4.320 -0.000 0.000 0.206 65 K C 2.142 178.695 176.600 -0.077 0.000 1.050 65 K CA 1.063 57.284 56.287 -0.111 0.000 0.935 65 K CB -0.092 32.360 32.500 -0.081 0.000 0.715 65 K HN 0.134 nan 8.250 nan 0.000 0.439 66 A N 1.202 123.983 122.820 -0.064 0.000 2.014 66 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 66 A C 2.038 179.599 177.584 -0.039 0.000 1.163 66 A CA 1.042 53.061 52.037 -0.029 0.000 0.652 66 A CB -0.361 18.640 19.000 0.002 0.000 0.808 66 A HN 0.286 nan 8.150 nan 0.000 0.449 67 M N -1.188 118.376 119.600 -0.060 0.000 2.156 67 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 67 M C 2.083 178.348 176.300 -0.058 0.000 1.067 67 M CA 1.518 56.787 55.300 -0.051 0.000 1.131 67 M CB 0.001 32.567 32.600 -0.057 0.000 1.368 67 M HN 0.291 nan 8.290 nan 0.000 0.416 68 R N 0.000 120.457 120.500 -0.072 0.000 2.236 68 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 68 R C 1.885 178.119 176.300 -0.110 0.000 1.036 68 R CA 1.345 57.401 56.100 -0.074 0.000 1.001 68 R CB -0.047 30.213 30.300 -0.066 0.000 0.896 68 R HN 0.508 nan 8.270 nan 0.000 0.464 69 S N -1.199 114.427 115.700 -0.123 0.000 2.597 69 S HA 0.142 4.612 4.470 -0.000 0.000 0.224 69 S C 0.514 174.940 174.600 -0.289 0.000 0.955 69 S CA -0.605 57.475 58.200 -0.200 0.000 0.933 69 S CB 0.404 63.534 63.200 -0.117 0.000 0.788 69 S HN 0.033 nan 8.310 nan 0.000 0.488 70 S N 1.070 116.660 115.700 -0.182 0.000 2.549 70 S HA 0.497 4.966 4.470 -0.000 0.000 0.279 70 S C -0.438 174.050 174.600 -0.186 0.000 1.321 70 S CA -0.504 57.632 58.200 -0.107 0.000 1.054 70 S CB -0.230 62.948 63.200 -0.037 0.000 0.899 70 S HN 0.354 nan 8.310 nan 0.000 0.497 71 F N 4.737 124.707 119.950 0.033 0.000 2.380 71 F HA 0.401 4.928 4.527 -0.000 0.000 0.321 71 F C -1.161 174.675 175.800 0.060 0.000 1.103 71 F CA -1.874 56.159 58.000 0.054 0.000 1.067 71 F CB 0.473 39.505 39.000 0.053 0.000 1.265 71 F HN 0.427 nan 8.300 nan 0.000 0.517 72 P HA -0.169 nan 4.420 nan 0.000 0.216 72 P C 1.729 179.185 177.300 0.259 0.000 1.150 72 P CA 1.202 64.476 63.100 0.291 0.000 0.843 72 P CB 0.096 31.997 31.700 0.334 0.000 0.787 73 V N -1.138 118.900 119.914 0.207 0.000 2.358 73 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 73 V C 2.324 178.478 176.094 0.099 0.000 1.047 73 V CA 1.844 64.218 62.300 0.123 0.000 1.035 73 V CB -1.058 30.799 31.823 0.057 0.000 0.658 73 V HN 0.109 nan 8.190 nan 0.000 0.452 74 M N -0.003 119.659 119.600 0.104 0.000 2.296 74 M HA -0.095 4.385 4.480 -0.000 0.000 0.265 74 M C 1.836 178.100 176.300 -0.060 0.000 1.064 74 M CA 1.284 56.613 55.300 0.048 0.000 1.109 74 M CB -0.425 32.234 32.600 0.098 0.000 1.396 74 M HN 0.357 nan 8.290 nan 0.000 0.430 75 N N -0.586 118.019 118.700 -0.158 0.000 2.354 75 N HA -0.069 4.671 4.740 -0.000 0.000 0.179 75 N C 1.370 176.480 175.510 -0.667 0.000 1.021 75 N CA 1.163 53.907 53.050 -0.511 0.000 0.887 75 N CB -0.206 37.763 38.487 -0.864 0.000 0.974 75 N HN 0.410 nan 8.380 nan 0.000 0.437 76 Y N 1.075 121.121 120.300 -0.424 0.000 2.314 76 Y HA 0.029 4.579 4.550 -0.000 0.000 0.293 76 Y C 2.467 178.308 175.900 -0.100 0.000 1.129 76 Y CA 1.111 59.075 58.100 -0.227 0.000 1.201 76 Y CB -0.329 38.020 38.460 -0.185 0.000 0.999 76 Y HN 0.072 nan 8.280 nan 0.000 0.541 77 G N -1.634 107.181 108.800 0.027 0.000 2.448 77 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.218 77 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.218 77 G C 1.625 176.478 174.900 -0.079 0.000 1.135 77 G CA 1.409 46.493 45.100 -0.025 0.000 0.784 77 G HN 0.298 nan 8.290 nan 0.000 0.543 78 T N -0.475 114.018 114.554 -0.102 0.000 2.985 78 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 78 T C 1.870 176.528 174.700 -0.069 0.000 1.076 78 T CA 0.853 62.882 62.100 -0.118 0.000 1.135 78 T CB -0.188 68.609 68.868 -0.118 0.000 0.890 78 T HN 0.398 nan 8.240 nan 0.000 0.480 79 Y N 1.880 122.092 120.300 -0.146 0.000 2.184 79 Y HA 0.054 4.604 4.550 -0.000 0.000 0.290 79 Y C 1.843 177.732 175.900 -0.019 0.000 1.129 79 Y CA 1.081 59.139 58.100 -0.070 0.000 1.144 79 Y CB -0.408 38.014 38.460 -0.064 0.000 0.995 79 Y HN 0.067 nan 8.280 nan 0.000 0.513 80 L N 0.235 121.495 121.223 0.062 0.000 2.156 80 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 80 L C 2.670 179.505 176.870 -0.059 0.000 1.095 80 L CA 1.448 56.302 54.840 0.024 0.000 0.770 80 L CB -0.524 41.654 42.059 0.199 0.000 0.914 80 L HN 0.148 nan 8.230 nan 0.000 0.439 81 R N -0.345 120.082 120.500 -0.122 0.000 2.115 81 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 81 R C 1.942 178.073 176.300 -0.282 0.000 1.111 81 R CA 1.797 57.701 56.100 -0.326 0.000 0.976 81 R CB -0.083 29.872 30.300 -0.575 0.000 0.870 81 R HN 0.237 nan 8.270 nan 0.000 0.445 82 T N 0.134 114.557 114.554 -0.218 0.000 2.901 82 T HA -0.032 4.318 4.350 -0.000 0.000 0.252 82 T C 1.681 176.289 174.700 -0.154 0.000 1.035 82 T CA 1.064 63.070 62.100 -0.156 0.000 1.142 82 T CB 0.126 68.932 68.868 -0.103 0.000 0.869 82 T HN 0.283 nan 8.240 nan 0.000 0.442 83 V N 0.410 120.165 119.914 -0.265 0.000 3.041 83 V HA 0.266 4.386 4.120 -0.000 0.000 0.260 83 V C 2.284 178.294 176.094 -0.140 0.000 1.105 83 V CA 1.458 63.607 62.300 -0.252 0.000 1.125 83 V CB -1.274 30.268 31.823 -0.468 0.000 0.730 83 V HN 0.422 nan 8.190 nan 0.000 0.479 84 G N 0.736 109.472 108.800 -0.106 0.000 2.396 84 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.214 84 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.214 84 G C 1.480 176.376 174.900 -0.008 0.000 1.166 84 G CA 1.015 46.099 45.100 -0.027 0.000 0.793 84 G HN 0.531 nan 8.290 nan 0.000 0.533 85 I N 0.977 121.536 120.570 -0.018 0.000 2.353 85 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 85 I C 1.967 178.084 176.117 0.001 0.000 1.119 85 I CA 0.863 62.161 61.300 -0.002 0.000 1.417 85 I CB -0.040 37.956 38.000 -0.007 0.000 1.078 85 I HN 0.015 nan 8.210 nan 0.000 0.421 86 D N 0.996 121.394 120.400 -0.005 0.000 2.183 86 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 86 D C 2.233 178.548 176.300 0.024 0.000 0.969 86 D CA 1.269 55.281 54.000 0.019 0.000 0.842 86 D CB 0.026 40.831 40.800 0.007 0.000 0.957 86 D HN 0.324 nan 8.370 nan 0.000 0.484 87 A N 0.790 123.613 122.820 0.005 0.000 1.968 87 A HA 0.115 4.434 4.320 -0.000 0.000 0.217 87 A C 2.235 179.836 177.584 0.029 0.000 1.169 87 A CA 1.521 53.568 52.037 0.016 0.000 0.638 87 A CB -0.306 18.696 19.000 0.004 0.000 0.812 87 A HN 0.204 nan 8.150 nan 0.000 0.446 88 A N -0.263 122.570 122.820 0.021 0.000 1.968 88 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 88 A C 2.011 179.610 177.584 0.024 0.000 1.169 88 A CA 1.177 53.228 52.037 0.024 0.000 0.638 88 A CB -0.455 18.549 19.000 0.007 0.000 0.812 88 A HN 0.462 nan 8.150 nan 0.000 0.446 89 I N -0.531 120.045 120.570 0.011 0.000 2.286 89 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 89 I C 2.224 178.355 176.117 0.024 0.000 1.104 89 I CA 0.846 62.144 61.300 -0.003 0.000 1.397 89 I CB -0.182 37.820 38.000 0.004 0.000 1.072 89 I HN 0.259 nan 8.210 nan 0.000 0.417 90 L N 0.140 121.400 121.223 0.061 0.000 2.093 90 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 90 L C 2.433 179.338 176.870 0.059 0.000 1.085 90 L CA 1.319 56.216 54.840 0.095 0.000 0.755 90 L CB -0.497 41.643 42.059 0.135 0.000 0.904 90 L HN 0.227 nan 8.230 nan 0.000 0.435 91 E N -0.486 119.749 120.200 0.060 0.000 2.106 91 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 91 E C 2.008 178.630 176.600 0.035 0.000 0.984 91 E CA 1.084 57.512 56.400 0.047 0.000 0.806 91 E CB -0.056 29.677 29.700 0.054 0.000 0.750 91 E HN 0.378 nan 8.360 nan 0.000 0.458 92 F N 0.908 120.800 119.950 -0.096 0.000 2.325 92 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 92 F C 1.861 177.541 175.800 -0.200 0.000 1.090 92 F CA 0.661 58.578 58.000 -0.139 0.000 1.392 92 F CB 0.242 39.142 39.000 -0.168 0.000 1.053 92 F HN -0.013 nan 8.300 nan 0.000 0.521 93 L N -0.729 120.422 121.223 -0.120 0.000 2.313 93 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 93 L C 2.220 178.963 176.870 -0.211 0.000 1.119 93 L CA 0.808 55.454 54.840 -0.324 0.000 0.809 93 L CB -0.913 40.666 42.059 -0.801 0.000 0.933 93 L HN 0.042 nan 8.230 nan 0.000 0.449 94 V N 0.049 119.894 119.914 -0.114 0.000 2.379 94 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 94 V C 2.690 178.716 176.094 -0.112 0.000 1.044 94 V CA 1.511 63.777 62.300 -0.057 0.000 1.036 94 V CB -0.676 31.137 31.823 -0.017 0.000 0.664 94 V HN 0.450 nan 8.190 nan 0.000 0.453 95 A N -0.428 122.276 122.820 -0.193 0.000 2.067 95 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 95 A C 0.954 178.362 177.584 -0.293 0.000 1.156 95 A CA 0.792 52.693 52.037 -0.227 0.000 0.683 95 A CB -0.195 18.645 19.000 -0.268 0.000 0.808 95 A HN 0.605 nan 8.150 nan 0.000 0.455 96 N N -0.633 117.834 118.700 -0.388 0.000 2.519 96 N HA 0.157 4.897 4.740 -0.000 0.000 0.286 96 N C 0.116 175.481 175.510 -0.242 0.000 1.079 96 N CA -0.124 52.698 53.050 -0.380 0.000 0.878 96 N CB 1.916 40.003 38.487 -0.667 0.000 1.375 96 N HN 0.470 nan 8.380 nan 0.000 0.514 97 E N 2.480 122.597 120.200 -0.138 0.000 2.015 97 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 97 E C 0.230 176.816 176.600 -0.024 0.000 0.991 97 E CA 1.104 57.479 56.400 -0.042 0.000 0.802 97 E CB 0.337 30.044 29.700 0.011 0.000 0.759 97 E HN 0.293 nan 8.360 nan 0.000 0.447 98 K N 1.027 121.388 120.400 -0.064 0.000 2.284 98 K HA 0.240 4.560 4.320 -0.000 0.000 0.287 98 K C -1.475 175.072 176.600 -0.089 0.000 1.081 98 K CA -0.404 55.855 56.287 -0.047 0.000 0.910 98 K CB 0.993 33.441 32.500 -0.087 0.000 1.088 98 K HN -0.037 nan 8.250 nan 0.000 0.478 99 V N 3.714 123.586 119.914 -0.070 0.000 3.040 99 V HA 0.372 4.492 4.120 -0.000 0.000 0.312 99 V C -1.068 174.958 176.094 -0.113 0.000 1.115 99 V CA -1.029 61.211 62.300 -0.100 0.000 0.998 99 V CB 1.955 33.730 31.823 -0.080 0.000 1.042 99 V HN 0.836 nan 8.190 nan 0.000 0.433 100 Q N 1.046 120.731 119.800 -0.191 0.000 2.304 100 Q HA 0.809 5.149 4.340 -0.000 0.000 0.270 100 Q C -1.926 173.872 176.000 -0.337 0.000 1.035 100 Q CA -0.682 54.990 55.803 -0.219 0.000 0.781 100 Q CB 2.330 30.935 28.738 -0.221 0.000 1.261 100 Q HN 0.430 nan 8.270 nan 0.000 0.444 101 V N 2.430 122.129 119.914 -0.358 0.000 2.532 101 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 101 V C -0.361 175.377 176.094 -0.593 0.000 1.041 101 V CA -0.734 61.232 62.300 -0.557 0.000 0.926 101 V CB 1.835 33.191 31.823 -0.779 0.000 0.992 101 V HN 0.718 nan 8.190 nan 0.000 0.457 102 V N 3.600 123.190 119.914 -0.540 0.000 2.380 102 V HA 0.292 4.412 4.120 -0.000 0.000 0.268 102 V C 0.071 175.963 176.094 -0.337 0.000 1.008 102 V CA -0.647 61.425 62.300 -0.379 0.000 0.823 102 V CB 1.128 32.791 31.823 -0.266 0.000 1.053 102 V HN 0.864 nan 8.190 nan 0.000 0.446 103 N N 4.660 123.178 118.700 -0.304 0.000 2.406 103 N HA 0.211 4.951 4.740 -0.000 0.000 0.269 103 N C -0.343 175.150 175.510 -0.028 0.000 1.210 103 N CA 0.054 53.035 53.050 -0.115 0.000 0.966 103 N CB 0.476 39.012 38.487 0.083 0.000 1.293 103 N HN 0.589 nan 8.380 nan 0.000 0.491 104 L N 1.655 122.854 121.223 -0.039 0.000 2.367 104 L HA 0.262 4.602 4.340 -0.000 0.000 0.275 104 L C 1.477 178.389 176.870 0.070 0.000 1.129 104 L CA -0.412 54.440 54.840 0.020 0.000 0.839 104 L CB 0.718 42.806 42.059 0.049 0.000 1.133 104 L HN 0.607 nan 8.230 nan 0.000 0.453 105 G N 2.066 110.902 108.800 0.059 0.000 2.333 105 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.296 105 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.296 105 G C 0.877 175.839 174.900 0.103 0.000 1.059 105 G CA 0.206 45.357 45.100 0.085 0.000 1.050 105 G HN 1.027 nan 8.290 nan 0.000 0.508 106 C N -1.165 118.192 119.300 0.094 0.000 2.466 106 C HA 0.474 4.934 4.460 -0.000 0.000 0.278 106 C C 2.773 177.822 174.990 0.098 0.000 1.288 106 C CA 1.260 60.344 59.018 0.111 0.000 1.722 106 C CB -1.100 26.726 27.740 0.142 0.000 2.017 106 C HN 2.540 nan 8.230 nan 0.000 0.488 107 G N 0.587 109.449 108.800 0.103 0.000 2.565 107 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.295 107 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.295 107 G C 0.592 175.550 174.900 0.098 0.000 1.165 107 G CA 0.587 45.749 45.100 0.104 0.000 0.977 107 G HN 1.053 nan 8.290 nan 0.000 0.546 108 S N 1.473 117.201 115.700 0.046 0.000 2.537 108 S HA 0.370 4.840 4.470 -0.000 0.000 0.246 108 S C -0.138 174.306 174.600 -0.260 0.000 1.036 108 S CA 0.277 58.418 58.200 -0.099 0.000 1.041 108 S CB 0.478 63.647 63.200 -0.053 0.000 0.799 108 S HN 0.653 nan 8.310 nan 0.000 0.456 109 D N 1.830 122.164 120.400 -0.110 0.000 2.312 109 D HA 0.198 4.838 4.640 -0.000 0.000 0.252 109 D C 0.008 176.227 176.300 -0.135 0.000 1.150 109 D CA -0.115 53.829 54.000 -0.093 0.000 0.870 109 D CB 0.599 41.400 40.800 0.001 0.000 1.153 109 D HN 0.199 nan 8.370 nan 0.000 0.457 110 L N 4.665 125.818 121.223 -0.117 0.000 3.141 110 L HA 0.283 4.623 4.340 -0.000 0.000 0.263 110 L C 1.672 178.409 176.870 -0.221 0.000 1.312 110 L CA -0.319 54.381 54.840 -0.234 0.000 1.012 110 L CB 0.110 41.993 42.059 -0.294 0.000 1.408 110 L HN 0.363 nan 8.230 nan 0.000 0.559 111 R N 0.191 120.612 120.500 -0.131 0.000 2.299 111 R HA -0.002 4.338 4.340 -0.000 0.000 0.197 111 R C 2.019 178.199 176.300 -0.201 0.000 0.971 111 R CA 0.447 56.519 56.100 -0.046 0.000 1.030 111 R CB -0.045 30.303 30.300 0.080 0.000 0.932 111 R HN 0.414 nan 8.270 nan 0.000 0.477 112 M N 0.118 119.382 119.600 -0.561 0.000 2.394 112 M HA 0.015 4.495 4.480 -0.000 0.000 0.264 112 M C 1.340 177.295 176.300 -0.575 0.000 1.073 112 M CA 1.445 56.210 55.300 -0.893 0.000 1.111 112 M CB -0.434 31.225 32.600 -1.568 0.000 1.401 112 M HN 0.214 nan 8.290 nan 0.000 0.448 113 L N 0.723 121.576 121.223 -0.615 0.000 2.044 113 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 113 L C -0.264 176.369 176.870 -0.395 0.000 1.075 113 L CA 1.004 55.373 54.840 -0.786 0.000 0.747 113 L CB -2.415 38.710 42.059 -1.556 0.000 0.903 113 L HN 0.221 nan 8.230 nan 0.000 0.435 114 P HA -0.124 nan 4.420 nan 0.000 0.219 114 P C 1.900 179.239 177.300 0.065 0.000 1.150 114 P CA 1.239 64.431 63.100 0.153 0.000 0.814 114 P CB 0.101 31.962 31.700 0.268 0.000 0.787 115 L N -1.714 119.545 121.223 0.060 0.000 2.217 115 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 115 L C 2.273 179.248 176.870 0.176 0.000 1.107 115 L CA 0.886 55.845 54.840 0.199 0.000 0.783 115 L CB -0.580 41.621 42.059 0.237 0.000 0.919 115 L HN -0.030 nan 8.230 nan 0.000 0.442 116 L N -1.036 120.199 121.223 0.020 0.000 2.162 116 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 116 L C 2.586 179.449 176.870 -0.012 0.000 1.086 116 L CA 0.870 55.714 54.840 0.005 0.000 0.778 116 L CB -0.269 41.737 42.059 -0.089 0.000 0.928 116 L HN 0.280 nan 8.230 nan 0.000 0.446 117 Q N -0.163 119.620 119.800 -0.029 0.000 2.123 117 Q HA -0.171 4.169 4.340 -0.000 0.000 0.199 117 Q C 2.258 178.198 176.000 -0.099 0.000 0.966 117 Q CA 1.393 57.179 55.803 -0.029 0.000 0.845 117 Q CB 0.117 28.881 28.738 0.042 0.000 0.907 117 Q HN 0.461 nan 8.270 nan 0.000 0.439 118 M N -0.733 118.752 119.600 -0.191 0.000 2.287 118 M HA 0.019 4.499 4.480 -0.000 0.000 0.266 118 M C -0.383 175.563 176.300 -0.590 0.000 1.079 118 M CA 0.712 55.734 55.300 -0.463 0.000 1.146 118 M CB 0.548 32.711 32.600 -0.728 0.000 1.374 118 M HN -0.016 nan 8.290 nan 0.000 0.435 119 F N 0.356 120.297 119.950 -0.015 0.000 2.382 119 F HA 0.326 4.853 4.527 -0.000 0.000 0.361 119 F C -1.743 174.016 175.800 -0.069 0.000 1.109 119 F CA -2.664 55.319 58.000 -0.027 0.000 1.031 119 F CB 0.348 39.354 39.000 0.010 0.000 1.234 119 F HN -0.104 nan 8.300 nan 0.000 0.445 120 P HA -0.124 nan 4.420 nan 0.000 0.222 120 P C 0.690 177.860 177.300 -0.216 0.000 1.153 120 P CA 1.430 64.418 63.100 -0.187 0.000 0.798 120 P CB 0.266 31.748 31.700 -0.364 0.000 0.796 121 H N -0.790 118.334 119.070 0.091 0.000 2.507 121 H HA 0.301 4.857 4.556 -0.000 0.000 0.294 121 H C 0.474 175.824 175.328 0.037 0.000 1.064 121 H CA -0.525 55.552 56.048 0.049 0.000 1.138 121 H CB -0.095 29.684 29.762 0.028 0.000 1.515 121 H HN 0.173 nan 8.280 nan 0.000 0.547 122 L N 1.244 122.552 121.223 0.142 0.000 2.275 122 L HA 0.588 4.928 4.340 -0.000 0.000 0.288 122 L C 0.063 176.992 176.870 0.099 0.000 1.046 122 L CA -0.495 54.406 54.840 0.101 0.000 0.805 122 L CB 0.733 42.876 42.059 0.141 0.000 1.193 122 L HN 0.057 nan 8.230 nan 0.000 0.426 123 A N 4.619 127.475 122.820 0.060 0.000 2.248 123 A HA 0.649 4.969 4.320 -0.000 0.000 0.316 123 A C -1.567 176.093 177.584 0.127 0.000 1.101 123 A CA -0.308 51.772 52.037 0.070 0.000 0.875 123 A CB 0.822 19.825 19.000 0.005 0.000 1.207 123 A HN 0.764 nan 8.150 nan 0.000 0.504 124 Y N -1.682 118.621 120.300 0.004 0.000 2.558 124 Y HA 0.479 5.029 4.550 -0.000 0.000 0.333 124 Y C -1.360 174.532 175.900 -0.014 0.000 1.125 124 Y CA -0.477 57.641 58.100 0.030 0.000 1.039 124 Y CB 2.240 40.786 38.460 0.143 0.000 1.331 124 Y HN 0.473 nan 8.280 nan 0.000 0.456 125 V N 4.609 124.518 119.914 -0.009 0.000 2.501 125 V HA 0.222 4.342 4.120 -0.000 0.000 0.277 125 V C -1.131 174.995 176.094 0.052 0.000 1.004 125 V CA -0.923 61.371 62.300 -0.009 0.000 0.862 125 V CB 1.199 32.987 31.823 -0.059 0.000 1.035 125 V HN 0.677 nan 8.190 nan 0.000 0.448 126 D N 4.343 124.839 120.400 0.160 0.000 2.389 126 D HA 0.540 5.180 4.640 -0.000 0.000 0.247 126 D C -0.269 176.077 176.300 0.077 0.000 1.128 126 D CA 0.474 54.580 54.000 0.177 0.000 0.884 126 D CB 1.616 42.558 40.800 0.237 0.000 1.194 126 D HN 0.402 nan 8.370 nan 0.000 0.441 127 I N 1.916 122.525 120.570 0.064 0.000 2.548 127 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 127 I C -0.399 175.729 176.117 0.018 0.000 1.103 127 I CA -0.583 60.735 61.300 0.030 0.000 1.049 127 I CB 2.122 40.126 38.000 0.006 0.000 1.232 127 I HN 0.173 nan 8.210 nan 0.000 0.429 128 D N 2.511 122.916 120.400 0.009 0.000 2.677 128 D HA 0.408 5.047 4.640 -0.000 0.000 0.298 128 D C -1.041 175.249 176.300 -0.018 0.000 1.250 128 D CA -0.394 53.599 54.000 -0.012 0.000 0.888 128 D CB 1.601 42.441 40.800 0.066 0.000 1.397 128 D HN 0.241 nan 8.370 nan 0.000 0.461 129 Y N 1.181 121.502 120.300 0.035 0.000 2.709 129 Y HA -0.070 4.480 4.550 -0.000 0.000 0.348 129 Y C 1.999 177.909 175.900 0.018 0.000 1.267 129 Y CA 0.510 58.623 58.100 0.021 0.000 1.486 129 Y CB 0.355 38.821 38.460 0.010 0.000 1.356 129 Y HN 0.394 nan 8.280 nan 0.000 0.639 130 N N 1.215 120.047 118.700 0.219 0.000 2.104 130 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 130 N C 1.107 176.669 175.510 0.087 0.000 1.024 130 N CA 1.911 55.028 53.050 0.111 0.000 0.853 130 N CB 0.123 38.659 38.487 0.083 0.000 1.008 130 N HN 0.730 nan 8.380 nan 0.000 0.424 131 E N -0.129 120.123 120.200 0.087 0.000 2.152 131 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 131 E C 2.090 178.733 176.600 0.071 0.000 0.983 131 E CA 0.676 57.109 56.400 0.056 0.000 0.818 131 E CB 0.019 29.733 29.700 0.024 0.000 0.758 131 E HN 0.230 nan 8.360 nan 0.000 0.467 132 S N 0.139 115.902 115.700 0.105 0.000 2.371 132 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 132 S C 2.195 176.858 174.600 0.105 0.000 1.029 132 S CA 1.170 59.438 58.200 0.113 0.000 0.978 132 S CB -0.187 63.097 63.200 0.141 0.000 0.833 132 S HN 0.338 nan 8.310 nan 0.000 0.466 133 V N 0.172 120.143 119.914 0.095 0.000 3.041 133 V HA 0.084 4.204 4.120 -0.000 0.000 0.260 133 V C 1.881 178.004 176.094 0.047 0.000 1.105 133 V CA 1.081 63.429 62.300 0.080 0.000 1.125 133 V CB -0.511 31.355 31.823 0.072 0.000 0.730 133 V HN 0.205 nan 8.190 nan 0.000 0.479 134 E N 0.505 120.724 120.200 0.031 0.000 2.158 134 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 134 E C 1.987 178.547 176.600 -0.068 0.000 0.982 134 E CA 1.311 57.705 56.400 -0.010 0.000 0.823 134 E CB -0.034 29.666 29.700 -0.001 0.000 0.766 134 E HN 0.614 nan 8.360 nan 0.000 0.468 135 L N 1.466 122.666 121.223 -0.040 0.000 2.131 135 L HA -0.052 4.287 4.340 -0.000 0.000 0.206 135 L C 2.216 179.017 176.870 -0.115 0.000 1.087 135 L CA 1.696 56.477 54.840 -0.099 0.000 0.767 135 L CB -0.252 41.821 42.059 0.022 0.000 0.917 135 L HN -0.108 nan 8.230 nan 0.000 0.441 136 K N -0.706 119.705 120.400 0.018 0.000 2.155 136 K HA -0.197 4.123 4.320 -0.000 0.000 0.203 136 K C 1.964 178.581 176.600 0.027 0.000 1.052 136 K CA 1.292 57.637 56.287 0.096 0.000 0.948 136 K CB -0.111 32.504 32.500 0.191 0.000 0.728 136 K HN 0.371 nan 8.250 nan 0.000 0.448 137 N N 0.079 118.772 118.700 -0.012 0.000 2.270 137 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 137 N C 1.261 176.707 175.510 -0.108 0.000 1.016 137 N CA 1.531 54.570 53.050 -0.019 0.000 0.870 137 N CB 0.004 38.487 38.487 -0.007 0.000 0.979 137 N HN 0.048 nan 8.380 nan 0.000 0.431 138 S N -0.302 115.235 115.700 -0.272 0.000 2.406 138 S HA 0.099 4.569 4.470 -0.000 0.000 0.228 138 S C 1.868 176.185 174.600 -0.472 0.000 1.020 138 S CA 0.490 58.370 58.200 -0.533 0.000 0.965 138 S CB -0.024 62.486 63.200 -1.150 0.000 0.798 138 S HN 0.344 nan 8.310 nan 0.000 0.488 139 I N 0.989 121.341 120.570 -0.364 0.000 2.480 139 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 139 I C 1.793 177.856 176.117 -0.089 0.000 1.124 139 I CA 0.819 61.986 61.300 -0.221 0.000 1.444 139 I CB -0.151 37.545 38.000 -0.506 0.000 1.098 139 I HN 0.202 nan 8.210 nan 0.000 0.428 140 L N 0.033 121.231 121.223 -0.040 0.000 2.156 140 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 140 L C 2.491 179.370 176.870 0.015 0.000 1.095 140 L CA 1.125 55.972 54.840 0.011 0.000 0.770 140 L CB -0.386 41.695 42.059 0.036 0.000 0.914 140 L HN 0.117 nan 8.230 nan 0.000 0.439 141 R N -0.663 119.847 120.500 0.016 0.000 2.200 141 R HA -0.094 4.246 4.340 -0.000 0.000 0.208 141 R C 1.989 178.327 176.300 0.063 0.000 1.033 141 R CA 0.479 56.600 56.100 0.034 0.000 1.000 141 R CB 0.133 30.450 30.300 0.029 0.000 0.906 141 R HN 0.186 nan 8.270 nan 0.000 0.462 142 E N 0.927 121.187 120.200 0.101 0.000 2.075 142 E HA 0.005 4.354 4.350 -0.000 0.000 0.190 142 E C 0.378 177.026 176.600 0.081 0.000 0.969 142 E CA 0.487 56.973 56.400 0.144 0.000 0.815 142 E CB -0.010 29.889 29.700 0.333 0.000 0.776 142 E HN -0.024 nan 8.360 nan 0.000 0.457 143 S N 0.269 116.011 115.700 0.071 0.000 2.560 143 S HA -0.051 4.419 4.470 -0.000 0.000 0.284 143 S C 1.039 175.670 174.600 0.052 0.000 1.327 143 S CA 0.157 58.390 58.200 0.054 0.000 1.055 143 S CB 0.594 63.831 63.200 0.061 0.000 0.868 143 S HN 0.384 nan 8.310 nan 0.000 0.506 144 E N 3.017 123.245 120.200 0.047 0.000 2.076 144 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 144 E C 1.794 178.433 176.600 0.064 0.000 0.979 144 E CA 0.883 57.309 56.400 0.044 0.000 0.807 144 E CB -0.043 29.674 29.700 0.030 0.000 0.761 144 E HN 0.859 nan 8.360 nan 0.000 0.454 145 I N 0.530 121.156 120.570 0.093 0.000 2.406 145 I HA -0.205 3.965 4.170 -0.000 0.000 0.249 145 I C 2.009 178.255 176.117 0.215 0.000 1.122 145 I CA 0.652 62.046 61.300 0.157 0.000 1.431 145 I CB 0.160 38.258 38.000 0.164 0.000 1.087 145 I HN 0.154 nan 8.210 nan 0.000 0.424 146 L N 0.370 121.683 121.223 0.149 0.000 2.156 146 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 146 L C 2.694 179.539 176.870 -0.043 0.000 1.095 146 L CA 0.935 55.781 54.840 0.009 0.000 0.770 146 L CB -0.586 41.483 42.059 0.017 0.000 0.914 146 L HN 0.227 nan 8.230 nan 0.000 0.439 147 R N 0.962 121.468 120.500 0.010 0.000 2.062 147 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 147 R C 2.291 178.592 176.300 0.001 0.000 1.136 147 R CA 1.542 57.644 56.100 0.004 0.000 0.948 147 R CB -0.223 30.091 30.300 0.024 0.000 0.845 147 R HN 0.240 nan 8.270 nan 0.000 0.430 148 I N 1.281 121.868 120.570 0.027 0.000 2.493 148 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 148 I C 2.396 178.530 176.117 0.029 0.000 1.160 148 I CA 1.295 62.614 61.300 0.032 0.000 1.445 148 I CB -0.139 37.889 38.000 0.047 0.000 1.086 148 I HN 0.360 nan 8.210 nan 0.000 0.433 149 S N 1.049 116.768 115.700 0.031 0.000 2.368 149 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 149 S C 1.831 176.366 174.600 -0.108 0.000 1.029 149 S CA 0.838 59.039 58.200 0.001 0.000 0.988 149 S CB -0.624 62.552 63.200 -0.041 0.000 0.838 149 S HN 0.435 nan 8.310 nan 0.000 0.462 150 L N 1.107 122.242 121.223 -0.146 0.000 2.558 150 L HA 0.328 4.668 4.340 -0.000 0.000 0.225 150 L C 1.681 178.524 176.870 -0.046 0.000 1.128 150 L CA 0.331 55.087 54.840 -0.139 0.000 0.868 150 L CB -0.560 41.392 42.059 -0.178 0.000 1.006 150 L HN 0.611 nan 8.230 nan 0.000 0.454 151 G N 0.884 109.669 108.800 -0.026 0.000 2.198 151 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 151 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 151 G C 0.086 174.989 174.900 0.005 0.000 1.042 151 G CA 0.029 45.126 45.100 -0.005 0.000 0.791 151 G HN 0.227 nan 8.290 nan 0.000 0.502 152 L N -0.401 120.827 121.223 0.008 0.000 2.448 152 L HA 0.730 5.070 4.340 -0.000 0.000 0.258 152 L C 1.202 178.083 176.870 0.019 0.000 1.104 152 L CA -0.623 54.228 54.840 0.019 0.000 0.800 152 L CB 1.268 43.343 42.059 0.026 0.000 1.241 152 L HN 0.203 nan 8.230 nan 0.000 0.472 153 S N -0.735 114.978 115.700 0.022 0.000 2.738 153 S HA 0.202 4.672 4.470 -0.000 0.000 0.284 153 S C 0.783 175.400 174.600 0.027 0.000 1.146 153 S CA -0.694 57.519 58.200 0.022 0.000 0.997 153 S CB 1.029 64.242 63.200 0.021 0.000 1.081 153 S HN 0.705 nan 8.310 nan 0.000 0.553 154 K N 0.595 121.012 120.400 0.028 0.000 2.314 154 K HA 0.221 4.540 4.320 -0.000 0.000 0.198 154 K C 0.144 176.768 176.600 0.040 0.000 1.045 154 K CA 0.679 56.988 56.287 0.036 0.000 0.988 154 K CB -0.008 32.513 32.500 0.034 0.000 0.783 154 K HN 0.482 nan 8.250 nan 0.000 0.484 155 E N 1.519 121.739 120.200 0.033 0.000 2.227 155 E HA 0.132 4.481 4.350 -0.000 0.000 0.268 155 E C -1.097 175.521 176.600 0.030 0.000 0.990 155 E CA -0.683 55.736 56.400 0.033 0.000 0.856 155 E CB 1.266 30.983 29.700 0.028 0.000 1.159 155 E HN 0.102 nan 8.360 nan 0.000 0.401 156 D N 1.516 121.934 120.400 0.029 0.000 2.402 156 D HA 0.050 4.690 4.640 -0.000 0.000 0.235 156 D C 0.370 176.688 176.300 0.029 0.000 1.226 156 D CA 0.262 54.279 54.000 0.028 0.000 0.918 156 D CB 0.372 41.187 40.800 0.024 0.000 1.043 156 D HN 0.281 nan 8.370 nan 0.000 0.506 157 T N -1.568 113.004 114.554 0.030 0.000 3.228 157 T HA 0.538 4.888 4.350 -0.000 0.000 0.278 157 T C 0.689 175.410 174.700 0.036 0.000 1.014 157 T CA -0.711 61.407 62.100 0.029 0.000 0.904 157 T CB 0.321 69.204 68.868 0.025 0.000 1.110 157 T HN 0.234 nan 8.240 nan 0.000 0.541 158 A N 1.761 124.608 122.820 0.045 0.000 2.280 158 A HA 0.758 5.078 4.320 -0.000 0.000 0.268 158 A C -0.031 177.599 177.584 0.077 0.000 1.111 158 A CA -0.641 51.436 52.037 0.067 0.000 0.814 158 A CB 0.544 19.597 19.000 0.089 0.000 1.093 158 A HN 0.519 nan 8.150 nan 0.000 0.498 159 K N -0.423 120.048 120.400 0.119 0.000 2.349 159 K HA 0.720 5.039 4.320 -0.000 0.000 0.243 159 K C 0.591 177.256 176.600 0.109 0.000 1.058 159 K CA -0.006 56.343 56.287 0.103 0.000 0.871 159 K CB 0.492 33.053 32.500 0.100 0.000 1.337 159 K HN 1.380 nan 8.250 nan 0.000 0.469 160 S N -0.480 115.248 115.700 0.046 0.000 3.917 160 S HA -0.237 4.233 4.470 -0.000 0.000 0.601 160 S C -1.044 173.482 174.600 -0.123 0.000 2.206 160 S CA 0.946 59.128 58.200 -0.030 0.000 4.167 160 S CB -2.593 60.598 63.200 -0.015 0.000 0.372 160 S HN 0.751 nan 8.310 nan 0.000 0.766 161 P HA 0.316 nan 4.420 nan 0.000 0.240 161 P C 0.217 177.324 177.300 -0.322 0.000 1.190 161 P CA 0.371 63.261 63.100 -0.351 0.000 0.781 161 P CB -0.333 31.082 31.700 -0.474 0.000 0.931 162 F N 0.032 119.968 119.950 -0.023 0.000 2.443 162 F HA 0.177 4.704 4.527 -0.000 0.000 0.353 162 F C 2.041 177.823 175.800 -0.030 0.000 1.101 162 F CA -0.640 57.337 58.000 -0.038 0.000 1.226 162 F CB 0.881 39.852 39.000 -0.049 0.000 1.140 162 F HN -0.321 nan 8.300 nan 0.000 0.557 163 L N 2.724 124.041 121.223 0.156 0.000 2.307 163 L HA 0.220 4.560 4.340 -0.000 0.000 0.211 163 L C 0.215 177.128 176.870 0.072 0.000 1.099 163 L CA 0.720 55.612 54.840 0.086 0.000 0.816 163 L CB 0.027 42.118 42.059 0.054 0.000 0.952 163 L HN 0.476 nan 8.230 nan 0.000 0.455 164 I N -0.675 119.928 120.570 0.054 0.000 2.582 164 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 164 I C -1.223 174.817 176.117 -0.127 0.000 1.066 164 I CA -0.392 60.900 61.300 -0.015 0.000 1.053 164 I CB 2.406 40.396 38.000 -0.016 0.000 1.241 164 I HN -0.194 nan 8.210 nan 0.000 0.421 165 D N 4.733 125.055 120.400 -0.130 0.000 2.668 165 D HA 0.177 4.817 4.640 -0.000 0.000 0.247 165 D C -1.072 175.149 176.300 -0.132 0.000 1.268 165 D CA -0.237 53.608 54.000 -0.259 0.000 0.842 165 D CB 0.753 41.349 40.800 -0.340 0.000 1.399 165 D HN 0.321 nan 8.370 nan 0.000 0.530 166 Q N 1.719 121.472 119.800 -0.078 0.000 2.394 166 Q HA 0.601 4.941 4.340 -0.000 0.000 0.261 166 Q C 0.809 176.808 176.000 -0.002 0.000 1.023 166 Q CA 0.313 56.105 55.803 -0.018 0.000 0.720 166 Q CB 0.925 29.678 28.738 0.024 0.000 1.241 166 Q HN 0.496 nan 8.270 nan 0.000 0.483 167 G N 3.756 112.545 108.800 -0.019 0.000 2.687 167 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.303 167 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.303 167 G C 0.330 175.227 174.900 -0.004 0.000 1.209 167 G CA 0.329 45.426 45.100 -0.005 0.000 0.968 167 G HN 0.572 nan 8.290 nan 0.000 0.549 168 R N -0.368 120.151 120.500 0.031 0.000 2.613 168 R HA 0.444 4.784 4.340 -0.000 0.000 0.361 168 R C -0.488 175.887 176.300 0.126 0.000 1.072 168 R CA -0.085 56.046 56.100 0.051 0.000 1.089 168 R CB 0.722 31.058 30.300 0.059 0.000 1.343 168 R HN 0.444 nan 8.270 nan 0.000 0.571 169 Y N 0.605 120.875 120.300 -0.050 0.000 2.442 169 Y HA 0.466 5.016 4.550 -0.000 0.000 0.344 169 Y C -1.356 174.497 175.900 -0.078 0.000 0.976 169 Y CA -1.244 56.834 58.100 -0.037 0.000 1.040 169 Y CB 1.485 39.900 38.460 -0.075 0.000 1.228 169 Y HN -0.240 nan 8.280 nan 0.000 0.451 170 K N 5.520 125.455 120.400 -0.775 0.000 2.468 170 K HA 0.590 4.909 4.320 -0.000 0.000 0.252 170 K C -2.150 174.028 176.600 -0.703 0.000 0.932 170 K CA -1.044 54.832 56.287 -0.684 0.000 0.794 170 K CB 2.652 34.867 32.500 -0.475 0.000 1.241 170 K HN 0.557 nan 8.250 nan 0.000 0.428 171 L N 1.879 122.864 121.223 -0.397 0.000 2.365 171 L HA 0.836 5.176 4.340 -0.000 0.000 0.273 171 L C -1.569 175.359 176.870 0.096 0.000 1.000 171 L CA -0.173 54.584 54.840 -0.138 0.000 0.819 171 L CB 1.856 43.866 42.059 -0.081 0.000 1.284 171 L HN 0.819 nan 8.230 nan 0.000 0.418 172 A N 3.442 126.315 122.820 0.087 0.000 2.589 172 A HA 0.901 5.221 4.320 -0.000 0.000 0.296 172 A C -1.443 176.153 177.584 0.020 0.000 1.062 172 A CA -0.175 51.904 52.037 0.069 0.000 0.686 172 A CB 1.262 20.307 19.000 0.075 0.000 1.282 172 A HN 1.156 nan 8.150 nan 0.000 0.404 173 A N 0.066 122.881 122.820 -0.009 0.000 2.290 173 A HA 0.705 5.025 4.320 -0.000 0.000 0.310 173 A C -0.332 177.239 177.584 -0.023 0.000 1.202 173 A CA -0.254 51.784 52.037 0.001 0.000 0.837 173 A CB 0.312 19.321 19.000 0.015 0.000 1.139 173 A HN 2.195 nan 8.150 nan 0.000 0.509 174 C N 2.485 121.769 119.300 -0.027 0.000 3.094 174 C HA 0.401 4.861 4.460 -0.000 0.000 0.414 174 C C -1.390 173.543 174.990 -0.095 0.000 0.993 174 C CA -0.768 58.223 59.018 -0.044 0.000 1.217 174 C CB 0.912 28.624 27.740 -0.047 0.000 1.603 174 C HN 0.974 nan 8.230 nan 0.000 0.564 175 D N 3.620 123.987 120.400 -0.055 0.000 2.339 175 D HA 0.269 4.909 4.640 -0.000 0.000 0.256 175 D C 0.979 177.235 176.300 -0.072 0.000 1.214 175 D CA 0.032 53.979 54.000 -0.089 0.000 0.877 175 D CB 0.874 41.718 40.800 0.074 0.000 1.111 175 D HN 0.625 nan 8.370 nan 0.000 0.478 176 L N 3.256 124.409 121.223 -0.117 0.000 2.478 176 L HA 0.009 4.349 4.340 -0.000 0.000 0.223 176 L C 1.610 178.485 176.870 0.008 0.000 1.140 176 L CA 0.323 55.140 54.840 -0.038 0.000 0.842 176 L CB -0.238 41.805 42.059 -0.027 0.000 0.953 176 L HN 0.367 nan 8.230 nan 0.000 0.452 177 N N -0.573 118.141 118.700 0.024 0.000 2.244 177 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 177 N C 0.595 176.127 175.510 0.037 0.000 1.016 177 N CA 0.524 53.608 53.050 0.056 0.000 0.866 177 N CB 0.096 38.642 38.487 0.099 0.000 0.980 177 N HN 0.137 nan 8.380 nan 0.000 0.430 178 D N 0.513 120.929 120.400 0.027 0.000 2.365 178 D HA 0.045 4.685 4.640 -0.000 0.000 0.237 178 D C 0.533 176.835 176.300 0.002 0.000 1.190 178 D CA -0.203 53.806 54.000 0.014 0.000 0.867 178 D CB 0.762 41.571 40.800 0.015 0.000 1.050 178 D HN 0.019 nan 8.370 nan 0.000 0.491 179 I N 3.168 123.736 120.570 -0.003 0.000 2.617 179 I HA -0.150 4.020 4.170 -0.000 0.000 0.256 179 I C 1.939 178.044 176.117 -0.020 0.000 1.167 179 I CA 1.155 62.449 61.300 -0.010 0.000 1.469 179 I CB 0.056 38.046 38.000 -0.017 0.000 1.098 179 I HN 0.309 nan 8.210 nan 0.000 0.436 180 T N -0.202 114.340 114.554 -0.020 0.000 2.777 180 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 180 T C 1.803 176.488 174.700 -0.025 0.000 1.040 180 T CA 1.579 63.664 62.100 -0.024 0.000 1.141 180 T CB -0.178 68.677 68.868 -0.021 0.000 0.868 180 T HN 0.443 nan 8.240 nan 0.000 0.444 181 E N 0.223 120.411 120.200 -0.020 0.000 2.208 181 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 181 E C 1.902 178.485 176.600 -0.028 0.000 0.988 181 E CA 0.935 57.321 56.400 -0.024 0.000 0.828 181 E CB 0.089 29.778 29.700 -0.017 0.000 0.763 181 E HN 0.377 nan 8.360 nan 0.000 0.478 182 T N -0.249 114.292 114.554 -0.021 0.000 2.857 182 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 182 T C 1.979 176.668 174.700 -0.018 0.000 1.048 182 T CA 1.669 63.760 62.100 -0.015 0.000 1.139 182 T CB -0.321 68.547 68.868 0.000 0.000 0.874 182 T HN 0.383 nan 8.240 nan 0.000 0.455 183 T N 0.656 115.192 114.554 -0.031 0.000 2.985 183 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 183 T C 2.000 176.675 174.700 -0.042 0.000 1.076 183 T CA 0.396 62.468 62.100 -0.048 0.000 1.135 183 T CB -0.151 68.678 68.868 -0.064 0.000 0.890 183 T HN 0.241 nan 8.240 nan 0.000 0.480 184 R N 0.122 120.599 120.500 -0.038 0.000 2.081 184 R HA 0.085 4.425 4.340 -0.000 0.000 0.235 184 R C 2.379 178.652 176.300 -0.044 0.000 1.131 184 R CA 1.220 57.296 56.100 -0.040 0.000 0.960 184 R CB -0.565 29.709 30.300 -0.044 0.000 0.856 184 R HN 0.311 nan 8.270 nan 0.000 0.436 185 L N 0.937 122.131 121.223 -0.048 0.000 2.093 185 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 185 L C 1.816 178.693 176.870 0.012 0.000 1.085 185 L CA 1.555 56.360 54.840 -0.058 0.000 0.755 185 L CB -0.206 41.815 42.059 -0.062 0.000 0.904 185 L HN 0.112 nan 8.230 nan 0.000 0.435 186 L N -0.733 120.506 121.223 0.027 0.000 2.376 186 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 186 L C 1.825 178.738 176.870 0.072 0.000 1.133 186 L CA 0.415 55.301 54.840 0.077 0.000 0.816 186 L CB -0.608 41.489 42.059 0.063 0.000 0.933 186 L HN 0.254 nan 8.230 nan 0.000 0.449 187 D N -0.247 120.171 120.400 0.030 0.000 2.183 187 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 187 D C 2.070 178.410 176.300 0.067 0.000 0.969 187 D CA 1.481 55.499 54.000 0.031 0.000 0.842 187 D CB 0.291 41.093 40.800 0.003 0.000 0.957 187 D HN 0.346 nan 8.370 nan 0.000 0.484 188 V N -0.931 119.036 119.914 0.088 0.000 3.644 188 V HA 0.081 4.201 4.120 -0.000 0.000 0.267 188 V C 1.971 178.219 176.094 0.257 0.000 1.277 188 V CA 0.537 62.925 62.300 0.146 0.000 1.096 188 V CB -0.402 31.489 31.823 0.113 0.000 0.828 188 V HN 0.336 nan 8.190 nan 0.000 0.446 189 C N -0.130 119.316 119.300 0.243 0.000 3.403 189 C HA 0.611 5.071 4.460 -0.000 0.000 0.317 189 C C 1.006 176.063 174.990 0.112 0.000 1.346 189 C CA 0.488 59.635 59.018 0.215 0.000 1.743 189 C CB -0.790 27.137 27.740 0.313 0.000 2.308 189 C HN 0.697 nan 8.230 nan 0.000 0.675 190 T N -1.369 113.271 114.554 0.143 0.000 2.903 190 T HA 0.586 4.935 4.350 -0.000 0.000 0.299 190 T C -1.369 173.449 174.700 0.197 0.000 1.093 190 T CA -0.372 61.825 62.100 0.160 0.000 1.002 190 T CB 1.969 70.999 68.868 0.271 0.000 1.127 190 T HN 0.400 nan 8.240 nan 0.000 0.488 191 K N 0.381 120.890 120.400 0.182 0.000 2.166 191 K HA 0.483 4.803 4.320 -0.000 0.000 0.245 191 K C 1.226 177.997 176.600 0.285 0.000 0.967 191 K CA -1.117 55.274 56.287 0.174 0.000 0.863 191 K CB 2.199 34.757 32.500 0.098 0.000 1.107 191 K HN 0.662 nan 8.250 nan 0.000 0.436 192 R N 1.694 122.328 120.500 0.223 0.000 2.075 192 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 192 R C 1.634 178.077 176.300 0.239 0.000 1.126 192 R CA 1.796 58.053 56.100 0.262 0.000 0.963 192 R CB 0.169 30.551 30.300 0.137 0.000 0.858 192 R HN 0.718 nan 8.270 nan 0.000 0.435 193 E N 0.609 120.892 120.200 0.139 0.000 2.358 193 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 193 E C 0.458 177.077 176.600 0.032 0.000 1.010 193 E CA 0.373 56.822 56.400 0.081 0.000 0.856 193 E CB -0.108 29.632 29.700 0.067 0.000 0.795 193 E HN 0.385 nan 8.360 nan 0.000 0.504 194 I N 3.597 124.179 120.570 0.020 0.000 2.471 194 I HA 0.101 4.271 4.170 -0.000 0.000 0.286 194 I C -2.104 173.933 176.117 -0.133 0.000 1.079 194 I CA -2.178 59.087 61.300 -0.058 0.000 1.398 194 I CB 0.524 38.486 38.000 -0.064 0.000 1.403 194 I HN -0.185 nan 8.210 nan 0.000 0.530 195 P HA -0.002 nan 4.420 nan 0.000 0.265 195 P C -0.861 176.275 177.300 -0.274 0.000 1.187 195 P CA 0.278 63.219 63.100 -0.265 0.000 0.766 195 P CB 0.405 31.875 31.700 -0.384 0.000 0.820 196 T N 3.508 117.830 114.554 -0.388 0.000 2.921 196 T HA 0.517 4.867 4.350 -0.000 0.000 0.297 196 T C -0.109 174.178 174.700 -0.688 0.000 1.013 196 T CA -0.335 61.419 62.100 -0.578 0.000 0.990 196 T CB 0.596 68.950 68.868 -0.858 0.000 1.023 196 T HN 0.153 nan 8.240 nan 0.000 0.447 197 I N 3.248 123.427 120.570 -0.652 0.000 2.337 197 I HA 0.332 4.502 4.170 -0.000 0.000 0.285 197 I C -0.200 175.586 176.117 -0.551 0.000 1.041 197 I CA -0.862 60.040 61.300 -0.664 0.000 1.199 197 I CB 1.114 38.760 38.000 -0.590 0.000 1.370 197 I HN 0.284 nan 8.210 nan 0.000 0.470 198 V N 7.625 127.196 119.914 -0.571 0.000 2.498 198 V HA 0.363 4.483 4.120 -0.000 0.000 0.279 198 V C 0.193 175.884 176.094 -0.672 0.000 1.048 198 V CA -0.248 61.608 62.300 -0.739 0.000 0.967 198 V CB 1.300 32.361 31.823 -1.269 0.000 0.988 198 V HN 0.468 nan 8.190 nan 0.000 0.473 199 I N 4.397 124.700 120.570 -0.446 0.000 2.418 199 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 199 I C 0.098 176.198 176.117 -0.029 0.000 1.008 199 I CA -0.155 61.035 61.300 -0.184 0.000 1.104 199 I CB 2.089 40.025 38.000 -0.107 0.000 1.264 199 I HN 0.665 nan 8.210 nan 0.000 0.438 200 S N 3.694 119.507 115.700 0.188 0.000 2.080 200 S HA 0.301 4.771 4.470 -0.000 0.000 0.162 200 S C -0.288 174.490 174.600 0.297 0.000 1.618 200 S CA -0.752 57.636 58.200 0.314 0.000 1.200 200 S CB 0.240 63.793 63.200 0.589 0.000 1.135 200 S HN 0.657 nan 8.310 nan 0.000 0.455 201 E N 1.344 121.675 120.200 0.218 0.000 2.104 201 E HA 0.278 4.628 4.350 -0.000 0.000 0.278 201 E C -0.121 176.629 176.600 0.250 0.000 1.127 201 E CA -0.238 56.298 56.400 0.228 0.000 0.897 201 E CB -0.228 29.541 29.700 0.115 0.000 1.043 201 E HN 0.854 nan 8.360 nan 0.000 0.410 202 C N 3.061 122.549 119.300 0.314 0.000 4.432 202 C HA -0.196 4.263 4.460 -0.000 0.000 0.294 202 C C 1.124 176.225 174.990 0.186 0.000 1.398 202 C CA 0.421 59.582 59.018 0.238 0.000 1.988 202 C CB -2.884 25.024 27.740 0.281 0.000 1.251 202 C HN 0.831 nan 8.230 nan 0.000 0.791 203 L N -0.262 121.089 121.223 0.213 0.000 2.347 203 L HA 0.335 4.675 4.340 -0.000 0.000 0.196 203 L C 2.120 179.103 176.870 0.187 0.000 1.072 203 L CA 1.221 56.204 54.840 0.238 0.000 0.817 203 L CB -0.321 41.876 42.059 0.230 0.000 1.029 203 L HN 0.381 nan 8.230 nan 0.000 0.478 204 L N 0.329 121.664 121.223 0.187 0.000 2.376 204 L HA -0.142 4.198 4.340 -0.000 0.000 0.219 204 L C 2.733 179.652 176.870 0.081 0.000 1.133 204 L CA 0.789 55.719 54.840 0.150 0.000 0.816 204 L CB -0.887 41.280 42.059 0.181 0.000 0.933 204 L HN 0.620 nan 8.230 nan 0.000 0.449 205 C N -1.903 117.390 119.300 -0.012 0.000 2.440 205 C HA -0.157 4.303 4.460 -0.000 0.000 0.278 205 C C 2.367 177.260 174.990 -0.162 0.000 1.295 205 C CA 0.107 59.044 59.018 -0.134 0.000 1.738 205 C CB -1.452 26.100 27.740 -0.313 0.000 1.987 205 C HN 0.480 nan 8.230 nan 0.000 0.492 206 Y N 0.572 120.918 120.300 0.075 0.000 2.546 206 Y HA 0.338 4.888 4.550 -0.000 0.000 0.287 206 Y C 1.650 177.538 175.900 -0.019 0.000 1.158 206 Y CA -0.245 57.873 58.100 0.031 0.000 1.307 206 Y CB -0.298 38.206 38.460 0.074 0.000 1.036 206 Y HN 0.299 nan 8.280 nan 0.000 0.532 207 M N -1.030 118.633 119.600 0.105 0.000 2.444 207 M HA 0.262 4.742 4.480 -0.000 0.000 0.319 207 M C -0.403 175.874 176.300 -0.038 0.000 1.183 207 M CA -0.595 54.743 55.300 0.063 0.000 1.032 207 M CB 1.063 33.729 32.600 0.109 0.000 1.569 207 M HN 0.095 nan 8.290 nan 0.000 0.468 208 H N -0.185 118.931 119.070 0.076 0.000 2.581 208 H HA 0.119 4.675 4.556 -0.000 0.000 0.369 208 H C 0.745 176.093 175.328 0.033 0.000 1.351 208 H CA 0.135 56.213 56.048 0.049 0.000 1.434 208 H CB 0.511 30.293 29.762 0.034 0.000 1.558 208 H HN 0.651 nan 8.280 nan 0.000 0.608 209 N N 0.361 119.162 118.700 0.168 0.000 2.270 209 N HA -0.192 4.548 4.740 -0.000 0.000 0.181 209 N C 1.362 176.893 175.510 0.034 0.000 1.016 209 N CA 0.747 53.849 53.050 0.086 0.000 0.870 209 N CB 0.141 38.657 38.487 0.048 0.000 0.979 209 N HN 0.477 nan 8.380 nan 0.000 0.431 210 N N 1.038 119.762 118.700 0.040 0.000 2.207 210 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 210 N C 1.253 176.760 175.510 -0.005 0.000 1.020 210 N CA 1.227 54.276 53.050 -0.002 0.000 0.858 210 N CB 0.059 38.539 38.487 -0.011 0.000 0.991 210 N HN 0.157 nan 8.380 nan 0.000 0.427 211 E N -0.755 119.466 120.200 0.034 0.000 2.216 211 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 211 E C 1.952 178.560 176.600 0.013 0.000 0.988 211 E CA 1.027 57.447 56.400 0.033 0.000 0.834 211 E CB -0.015 29.733 29.700 0.080 0.000 0.772 211 E HN 0.508 nan 8.360 nan 0.000 0.479 212 S N -0.115 115.585 115.700 -0.000 0.000 2.406 212 S HA -0.119 4.350 4.470 -0.000 0.000 0.224 212 S C 2.042 176.537 174.600 -0.174 0.000 1.030 212 S CA 0.602 58.770 58.200 -0.052 0.000 0.958 212 S CB -0.066 63.105 63.200 -0.049 0.000 0.811 212 S HN 0.042 nan 8.310 nan 0.000 0.489 213 Q N 0.440 120.131 119.800 -0.182 0.000 2.311 213 Q HA 0.257 4.596 4.340 -0.000 0.000 0.203 213 Q C 1.749 177.624 176.000 -0.208 0.000 0.954 213 Q CA 0.673 56.316 55.803 -0.266 0.000 0.885 213 Q CB -0.474 28.141 28.738 -0.206 0.000 0.963 213 Q HN 0.471 nan 8.270 nan 0.000 0.471 214 L N -0.501 120.647 121.223 -0.123 0.000 2.240 214 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 214 L C 1.711 178.543 176.870 -0.064 0.000 1.106 214 L CA 0.919 55.706 54.840 -0.089 0.000 0.793 214 L CB -0.413 41.614 42.059 -0.054 0.000 0.927 214 L HN 0.317 nan 8.230 nan 0.000 0.446 215 L N -1.333 119.866 121.223 -0.041 0.000 2.179 215 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 215 L C 2.118 179.050 176.870 0.103 0.000 1.096 215 L CA 1.505 56.381 54.840 0.060 0.000 0.779 215 L CB -0.162 41.968 42.059 0.118 0.000 0.922 215 L HN 0.169 nan 8.230 nan 0.000 0.443 216 I N -0.726 119.746 120.570 -0.163 0.000 2.400 216 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 216 I C 1.764 177.721 176.117 -0.267 0.000 1.109 216 I CA 0.583 61.623 61.300 -0.433 0.000 1.425 216 I CB -0.310 37.085 38.000 -1.008 0.000 1.094 216 I HN 0.258 nan 8.210 nan 0.000 0.425 217 N N 0.167 118.718 118.700 -0.248 0.000 2.270 217 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 217 N C 1.791 177.217 175.510 -0.139 0.000 1.016 217 N CA 1.384 54.311 53.050 -0.206 0.000 0.870 217 N CB -0.445 37.925 38.487 -0.195 0.000 0.979 217 N HN 0.248 nan 8.380 nan 0.000 0.431 218 T N 1.018 115.520 114.554 -0.086 0.000 2.809 218 T HA 0.154 4.504 4.350 -0.000 0.000 0.260 218 T C 2.061 176.728 174.700 -0.055 0.000 1.039 218 T CA 0.459 62.510 62.100 -0.081 0.000 1.141 218 T CB -0.005 68.828 68.868 -0.059 0.000 0.869 218 T HN 0.115 nan 8.240 nan 0.000 0.437 219 I N 0.697 121.315 120.570 0.080 0.000 2.353 219 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 219 I C 2.567 178.830 176.117 0.243 0.000 1.119 219 I CA 1.000 62.404 61.300 0.174 0.000 1.417 219 I CB -0.278 37.944 38.000 0.371 0.000 1.078 219 I HN 0.222 nan 8.210 nan 0.000 0.421 220 M N -0.082 119.621 119.600 0.172 0.000 2.086 220 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 220 M C 2.481 178.746 176.300 -0.058 0.000 1.067 220 M CA 1.756 56.935 55.300 -0.200 0.000 1.116 220 M CB -0.437 31.813 32.600 -0.583 0.000 1.348 220 M HN 0.150 nan 8.290 nan 0.000 0.407 221 S N -0.028 115.620 115.700 -0.086 0.000 2.447 221 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 221 S C 1.736 176.284 174.600 -0.086 0.000 1.006 221 S CA 1.061 59.199 58.200 -0.102 0.000 0.957 221 S CB -0.200 62.843 63.200 -0.262 0.000 0.773 221 S HN 0.353 nan 8.310 nan 0.000 0.507 222 K N -0.096 120.198 120.400 -0.177 0.000 2.217 222 K HA 0.026 4.345 4.320 -0.000 0.000 0.202 222 K C -0.475 175.871 176.600 -0.423 0.000 1.051 222 K CA 0.798 56.833 56.287 -0.419 0.000 0.952 222 K CB 0.091 32.184 32.500 -0.678 0.000 0.736 222 K HN 0.177 nan 8.250 nan 0.000 0.453 223 F N -0.797 119.298 119.950 0.242 0.000 2.507 223 F HA 0.294 4.821 4.527 -0.000 0.000 0.327 223 F C 1.272 177.255 175.800 0.306 0.000 1.068 223 F CA -0.964 57.182 58.000 0.243 0.000 0.965 223 F CB 1.948 41.082 39.000 0.223 0.000 1.192 223 F HN -0.230 nan 8.300 nan 0.000 0.476 224 S N -1.124 114.742 115.700 0.275 0.000 2.341 224 S HA -0.065 4.405 4.470 -0.000 0.000 0.216 224 S C 0.208 174.561 174.600 -0.413 0.000 1.034 224 S CA 0.603 58.738 58.200 -0.107 0.000 0.964 224 S CB -0.303 62.834 63.200 -0.106 0.000 0.882 224 S HN 0.643 nan 8.310 nan 0.000 0.469 225 H N 0.015 118.772 119.070 -0.522 0.000 2.459 225 H HA 0.584 5.140 4.556 -0.000 0.000 0.332 225 H C -0.037 174.867 175.328 -0.706 0.000 1.094 225 H CA -0.320 55.266 56.048 -0.770 0.000 1.224 225 H CB 0.780 30.140 29.762 -0.670 0.000 1.449 225 H HN 0.378 nan 8.280 nan 0.000 0.484 226 G N 2.877 111.106 108.800 -0.951 0.000 2.663 226 G HA2 0.439 4.399 3.960 -0.000 0.000 0.299 226 G HA3 0.439 4.399 3.960 -0.000 0.000 0.299 226 G C -2.220 171.994 174.900 -1.143 0.000 1.372 226 G CA -0.775 43.585 45.100 -1.233 0.000 0.781 226 G HN 0.635 nan 8.290 nan 0.000 0.491 227 L N -0.691 119.986 121.223 -0.911 0.000 2.737 227 L HA 0.603 4.943 4.340 -0.000 0.000 0.261 227 L C -2.209 174.548 176.870 -0.187 0.000 0.949 227 L CA -0.718 53.833 54.840 -0.482 0.000 0.952 227 L CB 1.641 43.246 42.059 -0.757 0.000 1.337 227 L HN 0.679 nan 8.230 nan 0.000 0.430 228 W N 7.931 129.206 121.300 -0.040 0.000 2.288 228 W HA 0.490 5.150 4.660 -0.000 0.000 0.325 228 W C -0.929 175.472 176.519 -0.196 0.000 1.019 228 W CA -1.126 56.186 57.345 -0.055 0.000 1.403 228 W CB 1.124 30.594 29.460 0.017 0.000 1.226 228 W HN 0.474 nan 8.180 nan 0.000 0.391 229 I N 5.139 125.763 120.570 0.091 0.000 2.269 229 I HA 0.006 4.176 4.170 -0.000 0.000 0.293 229 I C 0.665 176.898 176.117 0.193 0.000 1.106 229 I CA 0.133 61.477 61.300 0.074 0.000 1.248 229 I CB 0.454 38.451 38.000 -0.005 0.000 1.444 229 I HN 0.096 nan 8.210 nan 0.000 0.497 230 S N 6.322 122.136 115.700 0.189 0.000 2.433 230 S HA 0.395 4.865 4.470 -0.000 0.000 0.310 230 S C -0.904 173.825 174.600 0.216 0.000 1.097 230 S CA -0.398 57.962 58.200 0.268 0.000 1.103 230 S CB 0.424 63.716 63.200 0.154 0.000 0.992 230 S HN 0.413 nan 8.310 nan 0.000 0.469 231 Y N 4.382 124.757 120.300 0.125 0.000 2.360 231 Y HA 0.651 5.201 4.550 -0.000 0.000 0.337 231 Y C -0.256 175.694 175.900 0.084 0.000 1.039 231 Y CA -0.184 57.955 58.100 0.065 0.000 1.109 231 Y CB 1.042 39.542 38.460 0.067 0.000 1.201 231 Y HN 0.619 nan 8.280 nan 0.000 0.458 232 D N 5.453 125.533 120.400 -0.533 0.000 2.710 232 D HA 0.275 4.915 4.640 -0.000 0.000 0.276 232 D C -3.041 173.007 176.300 -0.421 0.000 1.267 232 D CA -1.077 52.738 54.000 -0.308 0.000 0.772 232 D CB 2.487 43.234 40.800 -0.089 0.000 1.299 232 D HN 0.202 nan 8.370 nan 0.000 0.421 233 P HA 0.530 nan 4.420 nan 0.000 0.285 233 P C -0.682 176.483 177.300 -0.224 0.000 1.269 233 P CA -0.574 62.282 63.100 -0.407 0.000 0.844 233 P CB 1.106 32.602 31.700 -0.339 0.000 1.094 234 I N -3.131 117.325 120.570 -0.190 0.000 2.785 234 I HA 0.668 4.838 4.170 -0.000 0.000 0.302 234 I C 0.999 177.170 176.117 0.089 0.000 1.069 234 I CA -1.027 60.262 61.300 -0.019 0.000 1.045 234 I CB 2.088 40.072 38.000 -0.026 0.000 1.236 234 I HN 0.343 nan 8.210 nan 0.000 0.429 235 G N 2.652 111.520 108.800 0.113 0.000 2.650 235 G HA2 0.408 4.368 3.960 -0.000 0.000 0.214 235 G HA3 0.408 4.368 3.960 -0.000 0.000 0.214 235 G C 0.804 175.788 174.900 0.141 0.000 1.136 235 G CA 0.257 45.432 45.100 0.124 0.000 0.789 235 G HN 1.572 nan 8.290 nan 0.000 0.536 236 G N -0.425 108.496 108.800 0.201 0.000 3.434 236 G HA2 0.139 4.099 3.960 -0.000 0.000 0.686 236 G HA3 0.139 4.099 3.960 -0.000 0.000 0.686 236 G C 0.752 175.722 174.900 0.115 0.000 1.099 236 G CA 0.435 45.676 45.100 0.235 0.000 0.931 236 G HN 1.055 nan 8.290 nan 0.000 0.520 237 S N 1.123 116.870 115.700 0.077 0.000 2.406 237 S HA 0.007 4.477 4.470 -0.000 0.000 0.228 237 S C 1.046 175.671 174.600 0.042 0.000 1.020 237 S CA 1.324 59.555 58.200 0.051 0.000 0.965 237 S CB -0.000 63.222 63.200 0.037 0.000 0.798 237 S HN 0.798 nan 8.310 nan 0.000 0.488 238 Q N 2.965 122.791 119.800 0.043 0.000 2.352 238 Q HA 0.352 4.691 4.340 -0.000 0.000 0.260 238 Q C -2.406 173.615 176.000 0.035 0.000 0.976 238 Q CA -1.665 54.158 55.803 0.033 0.000 0.881 238 Q CB 0.281 29.036 28.738 0.028 0.000 1.235 238 Q HN 0.380 nan 8.270 nan 0.000 0.419 239 P HA 0.141 nan 4.420 nan 0.000 0.274 239 P C -0.540 176.771 177.300 0.019 0.000 1.231 239 P CA -0.057 63.054 63.100 0.019 0.000 0.790 239 P CB 0.672 32.380 31.700 0.013 0.000 0.951 240 N N -2.020 116.689 118.700 0.016 0.000 2.920 240 N HA -0.177 4.563 4.740 -0.000 0.000 0.199 240 N C -0.198 175.326 175.510 0.023 0.000 0.997 240 N CA 1.482 54.541 53.050 0.015 0.000 1.034 240 N CB -1.978 36.517 38.487 0.013 0.000 0.977 240 N HN 0.515 nan 8.380 nan 0.000 0.579 241 D N 0.564 120.987 120.400 0.038 0.000 2.336 241 D HA 0.258 4.898 4.640 -0.000 0.000 0.249 241 D C 0.268 176.593 176.300 0.041 0.000 1.213 241 D CA 0.025 54.060 54.000 0.059 0.000 0.870 241 D CB 0.535 41.400 40.800 0.108 0.000 1.076 241 D HN 0.266 nan 8.370 nan 0.000 0.483 242 R N 3.234 123.748 120.500 0.024 0.000 2.552 242 R HA 0.152 4.492 4.340 -0.000 0.000 0.314 242 R C 1.221 177.497 176.300 -0.041 0.000 1.041 242 R CA -0.389 55.706 56.100 -0.009 0.000 1.076 242 R CB -0.088 30.199 30.300 -0.022 0.000 1.290 242 R HN 0.381 nan 8.270 nan 0.000 0.563 243 F N 0.927 120.744 119.950 -0.222 0.000 2.171 243 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 243 F C 2.048 177.690 175.800 -0.264 0.000 1.090 243 F CA 1.831 59.620 58.000 -0.351 0.000 1.293 243 F CB -0.039 38.433 39.000 -0.880 0.000 1.013 243 F HN 0.149 nan 8.300 nan 0.000 0.486 244 G N -0.838 107.923 108.800 -0.064 0.000 2.453 244 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.215 244 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.215 244 G C 1.692 176.525 174.900 -0.112 0.000 1.147 244 G CA 0.449 45.503 45.100 -0.077 0.000 0.802 244 G HN 0.523 nan 8.290 nan 0.000 0.535 245 A N 0.275 123.039 122.820 -0.092 0.000 2.067 245 A HA 0.285 4.605 4.320 -0.000 0.000 0.217 245 A C 2.205 179.725 177.584 -0.107 0.000 1.156 245 A CA 0.587 52.577 52.037 -0.079 0.000 0.683 245 A CB -0.167 18.802 19.000 -0.051 0.000 0.808 245 A HN 0.362 nan 8.150 nan 0.000 0.455 246 I N -1.614 118.856 120.570 -0.166 0.000 2.703 246 I HA -0.041 4.129 4.170 -0.000 0.000 0.259 246 I C 2.456 178.442 176.117 -0.217 0.000 1.151 246 I CA 0.909 62.101 61.300 -0.180 0.000 1.470 246 I CB -0.018 37.861 38.000 -0.202 0.000 1.112 246 I HN 0.394 nan 8.210 nan 0.000 0.437 247 M N 0.083 119.499 119.600 -0.307 0.000 2.288 247 M HA -0.153 4.327 4.480 -0.000 0.000 0.266 247 M C 2.167 178.388 176.300 -0.132 0.000 1.072 247 M CA 1.685 56.822 55.300 -0.272 0.000 1.132 247 M CB 0.076 32.439 32.600 -0.395 0.000 1.386 247 M HN 0.123 nan 8.290 nan 0.000 0.432 248 Q N -1.308 118.428 119.800 -0.107 0.000 2.172 248 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 248 Q C 2.121 178.097 176.000 -0.041 0.000 0.964 248 Q CA 1.590 57.361 55.803 -0.052 0.000 0.855 248 Q CB -0.046 28.667 28.738 -0.042 0.000 0.918 248 Q HN 0.524 nan 8.270 nan 0.000 0.444 249 S N 0.638 116.305 115.700 -0.056 0.000 2.406 249 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 249 S C 1.604 176.182 174.600 -0.037 0.000 1.020 249 S CA 1.289 59.464 58.200 -0.042 0.000 0.965 249 S CB -0.036 63.136 63.200 -0.047 0.000 0.798 249 S HN 0.330 nan 8.310 nan 0.000 0.488 250 N N 0.714 119.383 118.700 -0.051 0.000 2.251 250 N HA 0.155 4.895 4.740 -0.000 0.000 0.181 250 N C 1.663 177.162 175.510 -0.017 0.000 1.019 250 N CA 1.023 54.049 53.050 -0.039 0.000 0.862 250 N CB -0.314 38.137 38.487 -0.059 0.000 0.992 250 N HN 0.365 nan 8.380 nan 0.000 0.429 251 L N 0.025 121.241 121.223 -0.012 0.000 2.093 251 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 251 L C 2.326 179.203 176.870 0.012 0.000 1.085 251 L CA 1.029 55.877 54.840 0.014 0.000 0.755 251 L CB -0.319 41.763 42.059 0.039 0.000 0.904 251 L HN 0.195 nan 8.230 nan 0.000 0.435 252 K N 0.350 120.754 120.400 0.005 0.000 2.097 252 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 252 K C 1.926 178.528 176.600 0.002 0.000 1.050 252 K CA 1.203 57.493 56.287 0.006 0.000 0.938 252 K CB 0.114 32.616 32.500 0.004 0.000 0.718 252 K HN 0.211 nan 8.250 nan 0.000 0.442 253 E N -0.499 119.700 120.200 -0.002 0.000 2.016 253 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 253 E C 1.943 178.545 176.600 0.002 0.000 0.985 253 E CA 1.664 58.063 56.400 -0.002 0.000 0.802 253 E CB 0.021 29.717 29.700 -0.006 0.000 0.762 253 E HN 0.456 nan 8.360 nan 0.000 0.448 254 S N -0.019 115.684 115.700 0.004 0.000 2.377 254 S HA 0.024 4.494 4.470 -0.000 0.000 0.223 254 S C 1.832 176.438 174.600 0.010 0.000 1.030 254 S CA 0.436 58.642 58.200 0.009 0.000 0.970 254 S CB 0.060 63.268 63.200 0.012 0.000 0.830 254 S HN 0.073 nan 8.310 nan 0.000 0.473 255 R N 1.124 121.630 120.500 0.010 0.000 2.373 255 R HA 0.298 4.638 4.340 -0.000 0.000 0.221 255 R C 0.077 176.376 176.300 -0.002 0.000 0.893 255 R CA 0.219 56.323 56.100 0.006 0.000 1.049 255 R CB -0.571 29.735 30.300 0.010 0.000 1.119 255 R HN 0.659 nan 8.270 nan 0.000 0.535 256 N N 1.020 119.721 118.700 0.002 0.000 2.727 256 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 256 N C -1.303 174.205 175.510 -0.002 0.000 1.040 256 N CA 0.109 53.160 53.050 0.001 0.000 0.712 256 N CB -0.531 37.954 38.487 -0.003 0.000 0.912 256 N HN 0.020 nan 8.380 nan 0.000 0.545 257 L N 0.940 122.168 121.223 0.007 0.000 2.341 257 L HA 0.607 4.947 4.340 -0.000 0.000 0.267 257 L C -0.590 176.309 176.870 0.049 0.000 1.009 257 L CA -0.403 54.444 54.840 0.012 0.000 0.819 257 L CB 1.936 43.996 42.059 0.003 0.000 1.323 257 L HN 0.105 nan 8.230 nan 0.000 0.425 258 E N 3.727 123.972 120.200 0.075 0.000 2.266 258 E HA 0.486 4.836 4.350 -0.000 0.000 0.268 258 E C -1.318 175.355 176.600 0.121 0.000 0.879 258 E CA -0.552 55.891 56.400 0.072 0.000 0.762 258 E CB 2.187 31.909 29.700 0.038 0.000 1.199 258 E HN 0.578 nan 8.360 nan 0.000 0.422 259 M N 3.943 123.580 119.600 0.063 0.000 2.065 259 M HA 0.231 4.711 4.480 -0.000 0.000 0.308 259 M C -2.170 174.115 176.300 -0.025 0.000 0.939 259 M CA -1.822 53.494 55.300 0.026 0.000 0.890 259 M CB 1.200 33.807 32.600 0.012 0.000 1.383 259 M HN 0.162 nan 8.290 nan 0.000 0.381 260 P HA -0.103 nan 4.420 nan 0.000 0.216 260 P C 1.016 178.300 177.300 -0.026 0.000 1.153 260 P CA 1.427 64.474 63.100 -0.089 0.000 0.848 260 P CB -0.012 31.511 31.700 -0.295 0.000 0.787 261 T N -3.848 110.705 114.554 -0.001 0.000 3.260 261 T HA 0.233 4.583 4.350 -0.000 0.000 0.254 261 T C 1.080 175.831 174.700 0.086 0.000 0.951 261 T CA -0.327 61.790 62.100 0.030 0.000 0.918 261 T CB -0.820 68.138 68.868 0.151 0.000 1.098 261 T HN -0.181 nan 8.240 nan 0.000 0.563 262 L N 0.681 121.929 121.223 0.041 0.000 2.102 262 L HA 0.330 4.670 4.340 -0.000 0.000 0.202 262 L C 2.267 179.161 176.870 0.040 0.000 1.076 262 L CA 1.491 56.364 54.840 0.055 0.000 0.761 262 L CB -0.378 41.690 42.059 0.016 0.000 0.921 262 L HN 0.293 nan 8.230 nan 0.000 0.444 263 M N -1.681 117.916 119.600 -0.005 0.000 2.349 263 M HA -0.062 4.418 4.480 -0.000 0.000 0.266 263 M C 2.002 178.266 176.300 -0.060 0.000 1.076 263 M CA 1.216 56.504 55.300 -0.019 0.000 1.126 263 M CB -1.103 31.480 32.600 -0.028 0.000 1.392 263 M HN 0.229 nan 8.290 nan 0.000 0.440 264 T N -0.211 114.256 114.554 -0.144 0.000 2.701 264 T HA -0.133 4.217 4.350 -0.000 0.000 0.263 264 T C 0.546 175.035 174.700 -0.351 0.000 1.040 264 T CA 1.248 63.148 62.100 -0.332 0.000 1.147 264 T CB -0.356 68.163 68.868 -0.582 0.000 0.865 264 T HN 0.354 nan 8.240 nan 0.000 0.426 265 Y N 3.069 123.398 120.300 0.048 0.000 2.827 265 Y HA 0.253 4.802 4.550 -0.000 0.000 0.373 265 Y C 1.299 177.260 175.900 0.100 0.000 1.198 265 Y CA -1.202 56.953 58.100 0.093 0.000 1.589 265 Y CB -0.414 38.142 38.460 0.160 0.000 1.682 265 Y HN 0.242 nan 8.280 nan 0.000 0.506 266 N N -0.676 118.115 118.700 0.152 0.000 2.494 266 N HA -0.077 4.662 4.740 -0.000 0.000 0.182 266 N C 0.316 175.889 175.510 0.105 0.000 1.076 266 N CA 0.489 53.606 53.050 0.112 0.000 0.908 266 N CB 0.068 38.596 38.487 0.069 0.000 0.967 266 N HN 0.334 nan 8.380 nan 0.000 0.449 267 S N -0.705 115.069 115.700 0.123 0.000 2.689 267 S HA 0.383 4.853 4.470 -0.000 0.000 0.306 267 S C 0.798 175.463 174.600 0.108 0.000 1.104 267 S CA -0.816 57.437 58.200 0.088 0.000 0.973 267 S CB 2.075 65.321 63.200 0.076 0.000 1.121 267 S HN 0.278 nan 8.310 nan 0.000 0.523 268 K N 0.082 120.518 120.400 0.060 0.000 2.288 268 K HA 0.069 4.389 4.320 -0.000 0.000 0.201 268 K C 0.997 177.669 176.600 0.119 0.000 1.048 268 K CA 1.147 57.471 56.287 0.062 0.000 0.956 268 K CB -0.223 32.284 32.500 0.012 0.000 0.746 268 K HN 0.558 nan 8.250 nan 0.000 0.461 269 E N 1.515 121.780 120.200 0.109 0.000 2.112 269 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 269 E C 1.636 178.320 176.600 0.140 0.000 0.979 269 E CA 1.020 57.486 56.400 0.109 0.000 0.814 269 E CB 0.139 29.888 29.700 0.081 0.000 0.762 269 E HN 0.277 nan 8.360 nan 0.000 0.460 270 K N -0.406 120.098 120.400 0.175 0.000 2.097 270 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 270 K C 1.991 178.741 176.600 0.250 0.000 1.050 270 K CA 0.969 57.398 56.287 0.238 0.000 0.938 270 K CB -0.159 32.511 32.500 0.283 0.000 0.718 270 K HN 0.170 nan 8.250 nan 0.000 0.442 271 Y N 1.180 121.532 120.300 0.087 0.000 2.242 271 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 271 Y C 2.098 178.018 175.900 0.033 0.000 1.137 271 Y CA 1.337 59.391 58.100 -0.075 0.000 1.181 271 Y CB -0.016 38.449 38.460 0.008 0.000 0.989 271 Y HN 0.021 nan 8.280 nan 0.000 0.527 272 A N -0.826 122.150 122.820 0.260 0.000 2.119 272 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 272 A C 2.242 179.925 177.584 0.165 0.000 1.153 272 A CA 1.278 53.459 52.037 0.240 0.000 0.692 272 A CB -1.010 18.093 19.000 0.172 0.000 0.799 272 A HN 0.528 nan 8.150 nan 0.000 0.458 273 S N -0.288 115.453 115.700 0.069 0.000 2.522 273 S HA -0.068 4.402 4.470 -0.000 0.000 0.227 273 S C 1.728 176.269 174.600 -0.097 0.000 0.986 273 S CA 0.680 58.892 58.200 0.019 0.000 0.929 273 S CB -0.343 62.882 63.200 0.042 0.000 0.769 273 S HN 0.615 nan 8.310 nan 0.000 0.529 274 R N 0.091 120.427 120.500 -0.274 0.000 2.115 274 R HA 0.098 4.438 4.340 -0.000 0.000 0.230 274 R C 0.758 176.648 176.300 -0.683 0.000 1.111 274 R CA 1.062 56.782 56.100 -0.633 0.000 0.976 274 R CB -0.093 29.463 30.300 -1.240 0.000 0.870 274 R HN 0.546 nan 8.270 nan 0.000 0.445 275 W N 1.343 122.465 121.300 -0.296 0.000 2.824 275 W HA 0.166 4.826 4.660 -0.000 0.000 0.435 275 W C 0.832 177.277 176.519 -0.123 0.000 0.765 275 W CA -0.220 56.981 57.345 -0.239 0.000 2.346 275 W CB 0.194 29.518 29.460 -0.225 0.000 1.275 275 W HN 0.182 nan 8.180 nan 0.000 0.831 276 S N -0.361 115.349 115.700 0.017 0.000 2.453 276 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 276 S C 2.021 176.642 174.600 0.034 0.000 1.005 276 S CA 0.919 59.139 58.200 0.034 0.000 0.949 276 S CB -0.034 63.166 63.200 0.000 0.000 0.774 276 S HN 0.158 nan 8.310 nan 0.000 0.510 277 A N 2.075 124.892 122.820 -0.005 0.000 1.933 277 A HA 0.458 4.778 4.320 -0.000 0.000 0.218 277 A C 1.465 179.091 177.584 0.069 0.000 1.175 277 A CA 0.960 52.999 52.037 0.003 0.000 0.628 277 A CB -1.233 17.726 19.000 -0.067 0.000 0.814 277 A HN 0.879 nan 8.150 nan 0.000 0.444 278 A N 0.162 123.046 122.820 0.106 0.000 2.425 278 A HA 0.467 4.787 4.320 -0.000 0.000 0.249 278 A C -0.722 176.982 177.584 0.200 0.000 1.084 278 A CA -0.686 51.480 52.037 0.216 0.000 0.781 278 A CB 0.177 19.370 19.000 0.322 0.000 1.019 278 A HN 0.293 nan 8.150 nan 0.000 0.490 279 P HA -0.042 nan 4.420 nan 0.000 0.221 279 P C 0.067 177.453 177.300 0.143 0.000 1.155 279 P CA 0.850 64.046 63.100 0.160 0.000 0.812 279 P CB 0.113 31.910 31.700 0.160 0.000 0.801 280 N N 0.382 119.183 118.700 0.168 0.000 2.626 280 N HA 0.268 5.008 4.740 -0.000 0.000 0.242 280 N C -1.637 173.956 175.510 0.138 0.000 1.005 280 N CA -0.571 52.560 53.050 0.135 0.000 0.905 280 N CB 0.587 39.151 38.487 0.127 0.000 1.128 280 N HN -0.312 nan 8.380 nan 0.000 0.512 281 V N 4.897 124.879 119.914 0.112 0.000 2.407 281 V HA 0.530 4.650 4.120 -0.000 0.000 0.291 281 V C 0.198 176.334 176.094 0.071 0.000 1.018 281 V CA -0.666 61.692 62.300 0.097 0.000 0.842 281 V CB 1.140 33.031 31.823 0.114 0.000 0.996 281 V HN 0.468 nan 8.190 nan 0.000 0.426 282 I N 4.475 125.077 120.570 0.053 0.000 2.562 282 I HA 0.722 4.892 4.170 -0.000 0.000 0.301 282 I C -0.726 175.411 176.117 0.033 0.000 1.003 282 I CA -0.987 60.339 61.300 0.043 0.000 1.127 282 I CB 2.277 40.301 38.000 0.040 0.000 1.304 282 I HN 0.389 nan 8.210 nan 0.000 0.446 283 V N 6.173 126.109 119.914 0.036 0.000 2.752 283 V HA 0.502 4.621 4.120 -0.000 0.000 0.302 283 V C -1.588 174.521 176.094 0.026 0.000 1.133 283 V CA -0.291 62.027 62.300 0.030 0.000 0.919 283 V CB 2.076 33.930 31.823 0.053 0.000 1.026 283 V HN 0.808 nan 8.190 nan 0.000 0.429 284 N N 4.168 122.879 118.700 0.018 0.000 2.397 284 N HA 0.344 5.084 4.740 -0.000 0.000 0.291 284 N C -1.364 174.163 175.510 0.029 0.000 1.065 284 N CA -0.477 52.589 53.050 0.028 0.000 0.884 284 N CB 2.484 40.991 38.487 0.034 0.000 1.551 284 N HN 0.959 nan 8.380 nan 0.000 0.487 285 D N 0.629 121.049 120.400 0.033 0.000 2.363 285 D HA 0.033 4.673 4.640 -0.000 0.000 0.240 285 D C 1.295 177.668 176.300 0.121 0.000 1.236 285 D CA -0.306 53.721 54.000 0.046 0.000 0.927 285 D CB 0.767 41.583 40.800 0.026 0.000 1.150 285 D HN 0.197 nan 8.370 nan 0.000 0.458 286 M N -0.383 119.319 119.600 0.171 0.000 2.476 286 M HA 0.010 4.489 4.480 -0.000 0.000 0.262 286 M C 1.474 177.959 176.300 0.308 0.000 1.079 286 M CA 0.679 56.117 55.300 0.231 0.000 1.104 286 M CB -1.290 31.466 32.600 0.259 0.000 1.409 286 M HN 0.685 nan 8.290 nan 0.000 0.467 287 W N 1.794 123.158 121.300 0.106 0.000 2.453 287 W HA -0.111 4.549 4.660 -0.000 0.000 0.289 287 W C 1.315 177.932 176.519 0.162 0.000 1.215 287 W CA 1.037 58.469 57.345 0.145 0.000 1.297 287 W CB 0.117 29.614 29.460 0.061 0.000 1.113 287 W HN 0.310 nan 8.180 nan 0.000 0.551 288 E N 0.606 120.867 120.200 0.101 0.000 2.150 288 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 288 E C 2.065 178.647 176.600 -0.031 0.000 0.985 288 E CA 1.296 57.683 56.400 -0.022 0.000 0.814 288 E CB -0.268 29.458 29.700 0.042 0.000 0.752 288 E HN 0.334 nan 8.360 nan 0.000 0.466 289 I N 0.357 120.959 120.570 0.054 0.000 2.439 289 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 289 I C 2.079 178.257 176.117 0.102 0.000 1.139 289 I CA 0.438 61.782 61.300 0.073 0.000 1.438 289 I CB -0.034 38.034 38.000 0.113 0.000 1.085 289 I HN 0.089 nan 8.210 nan 0.000 0.427 290 F N 1.956 121.868 119.950 -0.063 0.000 2.186 290 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 290 F C 2.163 177.852 175.800 -0.184 0.000 1.090 290 F CA 1.558 59.515 58.000 -0.072 0.000 1.307 290 F CB -0.344 38.600 39.000 -0.092 0.000 1.019 290 F HN 0.075 nan 8.300 nan 0.000 0.489 291 N N -0.149 118.259 118.700 -0.486 0.000 2.409 291 N HA 0.094 4.834 4.740 -0.000 0.000 0.174 291 N C 1.671 176.991 175.510 -0.317 0.000 1.037 291 N CA 1.052 53.763 53.050 -0.565 0.000 0.898 291 N CB 0.073 38.212 38.487 -0.581 0.000 1.010 291 N HN 0.399 nan 8.380 nan 0.000 0.445 292 A N 0.382 123.082 122.820 -0.200 0.000 1.970 292 A HA 0.096 4.416 4.320 -0.000 0.000 0.204 292 A C 2.029 179.568 177.584 -0.075 0.000 1.325 292 A CA 0.240 52.206 52.037 -0.118 0.000 0.767 292 A CB -0.115 18.836 19.000 -0.082 0.000 0.949 292 A HN 0.082 nan 8.150 nan 0.000 0.481 293 Q N -0.580 119.193 119.800 -0.045 0.000 2.096 293 Q HA 0.069 4.409 4.340 -0.000 0.000 0.197 293 Q C -0.148 175.854 176.000 0.003 0.000 0.964 293 Q CA 0.471 56.269 55.803 -0.009 0.000 0.838 293 Q CB 0.060 28.807 28.738 0.016 0.000 0.906 293 Q HN 0.435 nan 8.270 nan 0.000 0.444 294 I N 3.664 124.242 120.570 0.014 0.000 2.471 294 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 294 I C -1.949 174.160 176.117 -0.013 0.000 1.079 294 I CA -2.134 59.201 61.300 0.059 0.000 1.398 294 I CB 0.281 38.391 38.000 0.183 0.000 1.403 294 I HN 0.139 nan 8.210 nan 0.000 0.530 295 P HA 0.094 nan 4.420 nan 0.000 0.274 295 P C 0.491 177.768 177.300 -0.038 0.000 1.256 295 P CA -0.178 62.910 63.100 -0.021 0.000 0.795 295 P CB 1.134 32.833 31.700 -0.002 0.000 1.038 296 E N 0.756 120.927 120.200 -0.049 0.000 2.208 296 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 296 E C 1.797 178.378 176.600 -0.031 0.000 0.988 296 E CA 1.793 58.160 56.400 -0.054 0.000 0.828 296 E CB -0.778 28.891 29.700 -0.051 0.000 0.763 296 E HN 0.421 nan 8.360 nan 0.000 0.478 297 S N -0.153 115.535 115.700 -0.020 0.000 2.402 297 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 297 S C 1.761 176.355 174.600 -0.011 0.000 1.021 297 S CA 0.840 59.030 58.200 -0.016 0.000 0.974 297 S CB -0.253 62.940 63.200 -0.012 0.000 0.800 297 S HN 0.177 nan 8.310 nan 0.000 0.484 298 E N 1.530 121.735 120.200 0.009 0.000 2.107 298 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 298 E C 2.338 178.935 176.600 -0.005 0.000 0.982 298 E CA 0.524 56.940 56.400 0.026 0.000 0.809 298 E CB -0.239 29.535 29.700 0.122 0.000 0.756 298 E HN 0.586 nan 8.360 nan 0.000 0.459 299 R N 0.758 121.269 120.500 0.020 0.000 2.115 299 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 299 R C 2.344 178.676 176.300 0.053 0.000 1.111 299 R CA 0.875 57.017 56.100 0.069 0.000 0.976 299 R CB -0.086 30.206 30.300 -0.013 0.000 0.870 299 R HN 0.024 nan 8.270 nan 0.000 0.445 300 K N 0.961 121.362 120.400 0.002 0.000 2.155 300 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 300 K C 2.127 178.700 176.600 -0.045 0.000 1.052 300 K CA 0.916 57.196 56.287 -0.011 0.000 0.948 300 K CB 0.085 32.574 32.500 -0.020 0.000 0.728 300 K HN -0.026 nan 8.250 nan 0.000 0.448 301 R N 0.549 121.005 120.500 -0.072 0.000 2.092 301 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 301 R C 2.139 178.312 176.300 -0.212 0.000 1.119 301 R CA 0.945 56.970 56.100 -0.126 0.000 0.970 301 R CB -0.047 30.182 30.300 -0.118 0.000 0.864 301 R HN 0.216 nan 8.270 nan 0.000 0.440 302 L N -0.194 120.889 121.223 -0.233 0.000 2.217 302 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 302 L C 2.447 179.223 176.870 -0.156 0.000 1.107 302 L CA 0.956 55.569 54.840 -0.377 0.000 0.783 302 L CB -0.358 41.446 42.059 -0.425 0.000 0.919 302 L HN 0.195 nan 8.230 nan 0.000 0.442 303 R N 0.083 120.578 120.500 -0.007 0.000 2.148 303 R HA -0.103 4.237 4.340 -0.000 0.000 0.227 303 R C 2.568 178.801 176.300 -0.113 0.000 1.103 303 R CA 1.486 57.599 56.100 0.022 0.000 0.983 303 R CB -0.135 30.197 30.300 0.052 0.000 0.874 303 R HN 0.426 nan 8.270 nan 0.000 0.451 304 S N 0.270 115.880 115.700 -0.149 0.000 2.453 304 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 304 S C 1.944 176.403 174.600 -0.235 0.000 1.005 304 S CA 0.479 58.570 58.200 -0.181 0.000 0.949 304 S CB -0.158 62.957 63.200 -0.142 0.000 0.774 304 S HN 0.178 nan 8.310 nan 0.000 0.510 305 L N 0.118 121.173 121.223 -0.280 0.000 2.022 305 L HA 0.153 4.493 4.340 -0.000 0.000 0.204 305 L C 1.413 178.147 176.870 -0.225 0.000 1.076 305 L CA 0.920 55.579 54.840 -0.303 0.000 0.749 305 L CB -0.376 41.354 42.059 -0.549 0.000 0.903 305 L HN 0.365 nan 8.230 nan 0.000 0.439 306 Q N -1.544 118.156 119.800 -0.166 0.000 2.528 306 Q HA 0.385 4.725 4.340 -0.000 0.000 0.289 306 Q C -1.528 174.432 176.000 -0.066 0.000 1.091 306 Q CA -0.748 55.022 55.803 -0.055 0.000 0.797 306 Q CB 2.270 31.111 28.738 0.171 0.000 1.466 306 Q HN -0.035 nan 8.270 nan 0.000 0.436 307 F N 1.635 121.664 119.950 0.132 0.000 2.405 307 F HA 0.201 4.728 4.527 -0.000 0.000 0.358 307 F C 0.050 175.931 175.800 0.136 0.000 1.151 307 F CA -0.496 57.574 58.000 0.116 0.000 1.161 307 F CB 0.455 39.508 39.000 0.087 0.000 1.245 307 F HN 0.225 nan 8.300 nan 0.000 0.545 308 L N 5.370 126.763 121.223 0.284 0.000 2.356 308 L HA 0.194 4.534 4.340 -0.000 0.000 0.282 308 L C 0.835 177.788 176.870 0.139 0.000 1.132 308 L CA 0.317 55.255 54.840 0.164 0.000 0.923 308 L CB -0.300 41.760 42.059 0.002 0.000 1.278 308 L HN 0.503 nan 8.230 nan 0.000 0.436 309 D N 1.926 122.406 120.400 0.133 0.000 2.137 309 D HA -0.046 4.594 4.640 -0.000 0.000 0.202 309 D C 0.005 176.332 176.300 0.045 0.000 0.970 309 D CA 1.132 55.185 54.000 0.089 0.000 0.837 309 D CB 0.414 41.252 40.800 0.062 0.000 0.981 309 D HN 0.509 nan 8.370 nan 0.000 0.475 310 E N 1.229 121.443 120.200 0.022 0.000 2.103 310 E HA 0.102 4.452 4.350 -0.000 0.000 0.254 310 E C 0.847 177.430 176.600 -0.028 0.000 0.940 310 E CA -0.328 56.068 56.400 -0.007 0.000 0.771 310 E CB 1.730 31.415 29.700 -0.025 0.000 1.153 310 E HN 0.057 nan 8.360 nan 0.000 0.428 311 L N 2.275 123.494 121.223 -0.006 0.000 2.217 311 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 311 L C 1.938 178.760 176.870 -0.079 0.000 1.107 311 L CA 1.706 56.551 54.840 0.008 0.000 0.783 311 L CB 0.069 42.196 42.059 0.113 0.000 0.919 311 L HN 0.288 nan 8.230 nan 0.000 0.442 312 E N 0.015 120.157 120.200 -0.096 0.000 2.152 312 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 312 E C 1.951 178.433 176.600 -0.198 0.000 0.983 312 E CA 1.318 57.612 56.400 -0.177 0.000 0.818 312 E CB -0.089 29.548 29.700 -0.105 0.000 0.758 312 E HN 0.614 nan 8.360 nan 0.000 0.467 313 E N -0.400 119.725 120.200 -0.126 0.000 2.208 313 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 313 E C 1.794 178.328 176.600 -0.109 0.000 0.988 313 E CA 0.602 56.944 56.400 -0.097 0.000 0.828 313 E CB -0.037 29.625 29.700 -0.064 0.000 0.763 313 E HN 0.218 nan 8.360 nan 0.000 0.478 314 L N 1.422 122.559 121.223 -0.144 0.000 2.156 314 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 314 L C 2.114 178.850 176.870 -0.224 0.000 1.095 314 L CA 1.667 56.426 54.840 -0.135 0.000 0.770 314 L CB -0.111 41.859 42.059 -0.148 0.000 0.914 314 L HN -0.139 nan 8.230 nan 0.000 0.439 315 K N -1.260 118.806 120.400 -0.556 0.000 2.103 315 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 315 K C 1.811 178.074 176.600 -0.562 0.000 1.052 315 K CA 1.387 57.043 56.287 -1.052 0.000 0.945 315 K CB 0.048 31.569 32.500 -1.632 0.000 0.722 315 K HN 0.255 nan 8.250 nan 0.000 0.443 316 V N 1.574 121.284 119.914 -0.340 0.000 2.427 316 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 316 V C 2.354 178.394 176.094 -0.090 0.000 1.051 316 V CA 1.882 64.071 62.300 -0.186 0.000 1.048 316 V CB -0.305 31.478 31.823 -0.067 0.000 0.666 316 V HN 0.465 nan 8.190 nan 0.000 0.456 317 M N -0.691 118.893 119.600 -0.026 0.000 2.123 317 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 317 M C 2.166 178.537 176.300 0.118 0.000 1.069 317 M CA 1.668 57.027 55.300 0.099 0.000 1.133 317 M CB -0.103 32.609 32.600 0.185 0.000 1.356 317 M HN 0.186 nan 8.290 nan 0.000 0.415 318 Q N -0.262 119.588 119.800 0.084 0.000 2.378 318 Q HA -0.035 4.305 4.340 -0.000 0.000 0.205 318 Q C 1.923 177.984 176.000 0.102 0.000 0.954 318 Q CA 1.742 57.660 55.803 0.191 0.000 0.901 318 Q CB -0.363 28.517 28.738 0.236 0.000 0.981 318 Q HN 0.717 nan 8.270 nan 0.000 0.483 319 T N -3.074 111.401 114.554 -0.131 0.000 2.995 319 T HA -0.081 4.268 4.350 -0.000 0.000 0.269 319 T C 0.946 175.367 174.700 -0.466 0.000 1.091 319 T CA 0.871 62.807 62.100 -0.274 0.000 1.128 319 T CB -0.296 68.312 68.868 -0.434 0.000 0.891 319 T HN 0.358 nan 8.240 nan 0.000 0.492 320 H N 0.231 119.073 119.070 -0.380 0.000 2.610 320 H HA 0.428 4.984 4.556 -0.000 0.000 0.302 320 H C -0.917 173.999 175.328 -0.686 0.000 1.063 320 H CA -0.359 55.307 56.048 -0.636 0.000 1.159 320 H CB -0.290 28.606 29.762 -1.443 0.000 1.427 320 H HN 0.399 nan 8.280 nan 0.000 0.553 321 Y N 0.347 120.548 120.300 -0.165 0.000 2.553 321 Y HA 0.436 4.986 4.550 -0.000 0.000 0.347 321 Y C -0.164 175.571 175.900 -0.275 0.000 1.019 321 Y CA -1.483 56.467 58.100 -0.250 0.000 1.032 321 Y CB 1.940 40.313 38.460 -0.145 0.000 1.284 321 Y HN -0.032 nan 8.280 nan 0.000 0.466 322 I N -0.065 120.321 120.570 -0.306 0.000 3.191 322 I HA 0.773 4.943 4.170 -0.000 0.000 0.313 322 I C -2.074 173.922 176.117 -0.202 0.000 1.193 322 I CA -1.406 59.750 61.300 -0.239 0.000 0.968 322 I CB 2.753 40.557 38.000 -0.327 0.000 1.262 322 I HN 0.459 nan 8.210 nan 0.000 0.456 323 L N 3.440 124.623 121.223 -0.066 0.000 2.504 323 L HA 0.531 4.871 4.340 -0.000 0.000 0.265 323 L C -1.012 175.851 176.870 -0.012 0.000 0.975 323 L CA -0.301 54.554 54.840 0.024 0.000 0.864 323 L CB 1.573 43.697 42.059 0.108 0.000 1.212 323 L HN 0.729 nan 8.230 nan 0.000 0.416 324 M N 4.062 123.638 119.600 -0.040 0.000 2.367 324 M HA 0.469 4.949 4.480 -0.000 0.000 0.339 324 M C -1.246 174.994 176.300 -0.100 0.000 1.177 324 M CA -0.213 55.039 55.300 -0.079 0.000 1.068 324 M CB 1.374 33.889 32.600 -0.142 0.000 1.602 324 M HN 0.608 nan 8.290 nan 0.000 0.457 325 K N 3.230 123.580 120.400 -0.083 0.000 2.705 325 K HA 0.507 4.827 4.320 -0.000 0.000 0.238 325 K C -1.246 175.350 176.600 -0.007 0.000 0.996 325 K CA -0.356 55.908 56.287 -0.038 0.000 1.007 325 K CB 1.478 33.982 32.500 0.007 0.000 1.206 325 K HN 0.692 nan 8.250 nan 0.000 0.488 326 A N 3.597 126.413 122.820 -0.007 0.000 2.341 326 A HA 0.229 4.549 4.320 -0.000 0.000 0.326 326 A C -0.336 177.462 177.584 0.356 0.000 1.402 326 A CA -0.482 51.642 52.037 0.146 0.000 0.957 326 A CB 0.292 19.332 19.000 0.066 0.000 1.151 326 A HN 0.608 nan 8.150 nan 0.000 0.533 327 Q N 1.462 121.422 119.800 0.267 0.000 2.257 327 Q HA 0.500 4.840 4.340 -0.000 0.000 0.255 327 Q C -0.895 175.312 176.000 0.346 0.000 0.920 327 Q CA -0.147 55.782 55.803 0.210 0.000 0.927 327 Q CB 1.674 30.501 28.738 0.148 0.000 1.229 327 Q HN 0.837 nan 8.270 nan 0.000 0.433 328 W N 0.835 122.211 121.300 0.126 0.000 3.029 328 W HA 0.547 5.207 4.660 -0.000 0.000 0.339 328 W C -0.980 175.534 176.519 -0.008 0.000 1.198 328 W CA -0.903 56.496 57.345 0.090 0.000 1.148 328 W CB 1.159 30.695 29.460 0.127 0.000 1.451 328 W HN 0.531 nan 8.180 nan 0.000 0.564 329 H N 2.279 121.373 119.070 0.040 0.000 2.733 329 H HA 0.127 4.683 4.556 -0.000 0.000 0.230 329 H C -0.480 174.861 175.328 0.021 0.000 1.402 329 H CA -0.506 55.428 56.048 -0.190 0.000 1.464 329 H CB -0.207 29.339 29.762 -0.359 0.000 1.877 329 H HN 0.798 nan 8.280 nan 0.000 0.593 330 H N 0.307 119.575 119.070 0.330 0.000 2.505 330 H HA 0.389 4.945 4.556 -0.000 0.000 0.358 330 H C -0.898 174.423 175.328 -0.012 0.000 1.304 330 H CA -0.590 55.588 56.048 0.217 0.000 1.393 330 H CB 1.493 31.377 29.762 0.204 0.000 1.591 330 H HN 0.388 nan 8.280 nan 0.000 0.595 331 H N -0.016 119.104 119.070 0.083 0.000 2.607 331 H HA 0.186 4.742 4.556 -0.000 0.000 0.248 331 H C -0.596 174.467 175.328 -0.442 0.000 1.355 331 H CA -0.349 55.615 56.048 -0.139 0.000 1.524 331 H CB 0.122 29.778 29.762 -0.177 0.000 1.563 331 H HN 0.726 nan 8.280 nan 0.000 0.509 332 H N 0.059 119.107 119.070 -0.036 0.000 2.553 332 H HA 0.077 4.633 4.556 -0.000 0.000 0.265 332 H C -0.007 175.330 175.328 0.016 0.000 0.964 332 H CA 0.058 56.106 56.048 -0.001 0.000 1.156 332 H CB 0.142 29.937 29.762 0.055 0.000 1.411 332 H HN 0.675 nan 8.280 nan 0.000 0.558 333 H N -0.459 118.730 119.070 0.198 0.000 2.827 333 H HA -0.185 4.371 4.556 -0.000 0.000 0.330 333 H C -0.256 175.078 175.328 0.009 0.000 1.236 333 H CA 0.325 56.435 56.048 0.103 0.000 1.165 333 H CB -1.984 27.811 29.762 0.054 0.000 1.532 333 H HN 0.544 nan 8.280 nan 0.000 0.434 334 H N 0.000 119.168 119.070 0.164 0.000 2.539 334 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 334 H CA 0.000 56.112 56.048 0.107 0.000 1.023 334 H CB 0.000 29.802 29.762 0.066 0.000 1.292 334 H HN 0.000 nan 8.280 nan 0.000 0.496