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 1uur_1_A DATA FIRST_RESID 242 DATA SEQUENCE SSPQPILDTI YKLLSEQEQT LVQMIHEQSL LLNRLPPTLD ENSLAPLKSL DATA SEQUENCE SQKQITLSGQ MNTEMSALDA TKKGMILEPT DLAKLFALKQ DLQIQFKQLS DATA SEQUENCE LLHNEIQSIL NPQHSAPKPN VALVLKSQPF PVVISKGKQL GENQLVVLVL DATA SEQUENCE TGARSNFHIN GPVKATMICD SHPXXXXXPT TPLEMDSQPI YPATLTAHFP DATA SEQUENCE LKFLAGTRKC SVNLKFGVNI RDLDNVTTTV ESDASNPFVV ITNECQWEGS DATA SEQUENCE AGVLLKKDAF DGQLEITWAQ FINTLQRHFL IATKQDPVRP KRPLSSYDLK DATA SEQUENCE YIQTHFFGNR SIIHQQDFDK FWVWFGKSMQ TLRYQRHIST LWQEGIIYGY DATA SEQUENCE MGRQEVNDAL QNQDPGTFII RFSERNPGQF GIAYIGVEMP ARIKHYLVQP DATA SEQUENCE NDTAAAKKTF PDFLSEHSQF VNLLQWTKDT NGAPRFLKLH KDTALGSFAP DATA SEQUENCE KRTAPVPVGG XEPLNS 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 242 S HA 0.000 nan 4.470 nan 0.000 0.327 242 S C 0.000 174.588 174.600 -0.020 0.000 1.055 242 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 242 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 243 S N 1.476 117.163 115.700 -0.023 0.000 3.695 243 S HA -0.065 4.412 4.470 0.011 0.000 0.310 243 S C -1.645 172.940 174.600 -0.024 0.000 1.166 243 S CA 0.797 58.984 58.200 -0.021 0.000 0.882 243 S CB -0.711 62.479 63.200 -0.015 0.000 0.949 243 S HN 0.578 nan 8.310 nan 0.000 0.540 244 P HA -0.016 nan 4.420 nan 0.000 0.258 244 P C 1.300 178.581 177.300 -0.031 0.000 1.319 244 P CA 0.473 63.554 63.100 -0.033 0.000 0.785 244 P CB -0.196 31.476 31.700 -0.045 0.000 1.252 245 Q N 0.750 120.532 119.800 -0.030 0.000 2.315 245 Q HA -0.191 4.155 4.340 0.011 0.000 0.213 245 Q C -1.126 174.859 176.000 -0.024 0.000 0.994 245 Q CA 2.089 57.874 55.803 -0.031 0.000 0.906 245 Q CB -1.185 27.536 28.738 -0.028 0.000 0.918 245 Q HN 0.283 nan 8.270 nan 0.000 0.427 246 P HA -0.067 nan 4.420 nan 0.000 0.207 246 P C 1.334 178.630 177.300 -0.007 0.000 1.212 246 P CA 1.358 64.452 63.100 -0.010 0.000 0.914 246 P CB -0.249 31.445 31.700 -0.009 0.000 0.750 247 I N -0.970 119.594 120.570 -0.011 0.000 2.178 247 I HA -0.344 3.833 4.170 0.011 0.000 0.243 247 I C 2.294 178.410 176.117 -0.001 0.000 1.019 247 I CA 1.894 63.188 61.300 -0.010 0.000 1.294 247 I CB -1.420 36.567 38.000 -0.022 0.000 0.996 247 I HN -0.082 nan 8.210 nan 0.000 0.415 248 L N 0.052 121.271 121.223 -0.008 0.000 2.044 248 L HA -0.147 4.199 4.340 0.011 0.000 0.205 248 L C 2.218 179.112 176.870 0.041 0.000 1.075 248 L CA 1.275 56.119 54.840 0.007 0.000 0.747 248 L CB -0.782 41.265 42.059 -0.020 0.000 0.903 248 L HN 0.276 nan 8.230 nan 0.000 0.435 249 D N -0.435 119.973 120.400 0.014 0.000 2.310 249 D HA -0.112 4.534 4.640 0.011 0.000 0.212 249 D C 2.034 178.384 176.300 0.083 0.000 0.965 249 D CA 1.267 55.284 54.000 0.029 0.000 0.879 249 D CB 0.089 40.878 40.800 -0.019 0.000 0.921 249 D HN 0.345 nan 8.370 nan 0.000 0.510 250 T N 1.124 115.711 114.554 0.055 0.000 2.732 250 T HA -0.003 4.353 4.350 0.011 0.000 0.261 250 T C 2.244 176.982 174.700 0.064 0.000 1.040 250 T CA 0.366 62.496 62.100 0.050 0.000 1.145 250 T CB -0.018 68.865 68.868 0.025 0.000 0.866 250 T HN 0.153 nan 8.240 nan 0.000 0.427 251 I N 0.135 120.742 120.570 0.062 0.000 2.454 251 I HA -0.143 4.033 4.170 0.011 0.000 0.254 251 I C 2.241 178.406 176.117 0.080 0.000 1.156 251 I CA 1.285 62.618 61.300 0.054 0.000 1.433 251 I CB -0.367 37.656 38.000 0.038 0.000 1.082 251 I HN 0.247 nan 8.210 nan 0.000 0.432 252 Y N 1.969 122.266 120.300 -0.006 0.000 2.220 252 Y HA -0.178 4.379 4.550 0.011 0.000 0.291 252 Y C 2.494 178.395 175.900 0.001 0.000 1.129 252 Y CA 1.582 59.681 58.100 -0.002 0.000 1.161 252 Y CB -0.029 38.429 38.460 -0.003 0.000 0.997 252 Y HN -0.068 nan 8.280 nan 0.000 0.522 253 K N -0.008 120.478 120.400 0.143 0.000 2.148 253 K HA -0.126 4.201 4.320 0.011 0.000 0.204 253 K C 1.967 178.552 176.600 -0.024 0.000 1.050 253 K CA 1.366 57.686 56.287 0.056 0.000 0.942 253 K CB -0.198 32.355 32.500 0.088 0.000 0.724 253 K HN 0.375 nan 8.250 nan 0.000 0.446 254 L N 0.833 122.049 121.223 -0.012 0.000 1.994 254 L HA -0.204 4.143 4.340 0.011 0.000 0.208 254 L C 2.326 179.162 176.870 -0.056 0.000 1.071 254 L CA 1.172 55.999 54.840 -0.022 0.000 0.745 254 L CB -0.523 41.533 42.059 -0.005 0.000 0.892 254 L HN 0.185 nan 8.230 nan 0.000 0.431 255 L N -0.235 120.932 121.223 -0.093 0.000 2.079 255 L HA -0.196 4.150 4.340 0.011 0.000 0.210 255 L C 2.897 179.669 176.870 -0.164 0.000 1.081 255 L CA 1.654 56.421 54.840 -0.122 0.000 0.752 255 L CB -0.796 41.173 42.059 -0.151 0.000 0.896 255 L HN 0.438 nan 8.230 nan 0.000 0.433 256 S N -0.685 114.867 115.700 -0.247 0.000 2.383 256 S HA -0.187 4.290 4.470 0.011 0.000 0.227 256 S C 1.703 176.242 174.600 -0.103 0.000 1.026 256 S CA 1.027 59.100 58.200 -0.212 0.000 0.981 256 S CB -0.248 62.803 63.200 -0.249 0.000 0.818 256 S HN 0.474 nan 8.310 nan 0.000 0.472 257 E N 1.323 121.478 120.200 -0.074 0.000 2.046 257 E HA -0.072 4.284 4.350 0.011 0.000 0.190 257 E C 2.464 179.046 176.600 -0.030 0.000 0.982 257 E CA 1.053 57.430 56.400 -0.038 0.000 0.800 257 E CB -0.198 29.489 29.700 -0.023 0.000 0.756 257 E HN 0.631 nan 8.360 nan 0.000 0.449 258 Q N 0.485 120.266 119.800 -0.032 0.000 2.291 258 Q HA -0.195 4.152 4.340 0.011 0.000 0.206 258 Q C 1.909 177.897 176.000 -0.020 0.000 0.976 258 Q CA 0.895 56.688 55.803 -0.018 0.000 0.875 258 Q CB 0.020 28.751 28.738 -0.011 0.000 0.927 258 Q HN 0.293 nan 8.270 nan 0.000 0.450 259 E N 0.842 121.020 120.200 -0.037 0.000 2.072 259 E HA -0.235 4.122 4.350 0.011 0.000 0.191 259 E C 1.950 178.537 176.600 -0.022 0.000 0.985 259 E CA 0.935 57.314 56.400 -0.034 0.000 0.801 259 E CB 0.149 29.815 29.700 -0.058 0.000 0.750 259 E HN 0.276 nan 8.360 nan 0.000 0.452 260 Q N -0.622 119.165 119.800 -0.023 0.000 2.245 260 Q HA -0.071 4.275 4.340 0.011 0.000 0.201 260 Q C 1.810 177.808 176.000 -0.003 0.000 0.955 260 Q CA 1.398 57.193 55.803 -0.014 0.000 0.870 260 Q CB 0.260 28.989 28.738 -0.015 0.000 0.945 260 Q HN 0.177 nan 8.270 nan 0.000 0.461 261 T N 0.943 115.496 114.554 -0.002 0.000 2.746 261 T HA -0.096 4.261 4.350 0.011 0.000 0.267 261 T C 1.601 176.308 174.700 0.012 0.000 1.039 261 T CA 0.965 63.069 62.100 0.006 0.000 1.142 261 T CB -0.098 68.773 68.868 0.004 0.000 0.866 261 T HN 0.261 nan 8.240 nan 0.000 0.444 262 L N 0.664 121.891 121.223 0.007 0.000 2.201 262 L HA -0.045 4.302 4.340 0.011 0.000 0.212 262 L C 2.512 179.394 176.870 0.020 0.000 1.105 262 L CA 0.506 55.353 54.840 0.012 0.000 0.775 262 L CB -0.543 41.520 42.059 0.006 0.000 0.913 262 L HN 0.158 nan 8.230 nan 0.000 0.440 263 V N -0.409 119.515 119.914 0.016 0.000 2.283 263 V HA -0.267 3.859 4.120 0.011 0.000 0.243 263 V C 2.339 178.459 176.094 0.043 0.000 1.039 263 V CA 1.669 63.980 62.300 0.019 0.000 1.016 263 V CB -0.455 31.368 31.823 -0.000 0.000 0.650 263 V HN 0.491 nan 8.190 nan 0.000 0.449 264 Q N -0.890 118.934 119.800 0.040 0.000 2.291 264 Q HA -0.141 4.206 4.340 0.011 0.000 0.205 264 Q C 2.087 178.141 176.000 0.091 0.000 0.970 264 Q CA 1.471 57.317 55.803 0.073 0.000 0.876 264 Q CB -0.157 28.610 28.738 0.048 0.000 0.935 264 Q HN 0.649 nan 8.270 nan 0.000 0.455 265 M N 0.146 119.781 119.600 0.058 0.000 2.287 265 M HA -0.048 4.438 4.480 0.011 0.000 0.266 265 M C 1.753 178.081 176.300 0.047 0.000 1.079 265 M CA 1.129 56.456 55.300 0.044 0.000 1.146 265 M CB 0.254 32.872 32.600 0.029 0.000 1.374 265 M HN 0.138 nan 8.290 nan 0.000 0.435 266 I N -0.344 120.260 120.570 0.058 0.000 2.394 266 I HA -0.289 3.888 4.170 0.011 0.000 0.251 266 I C 2.383 178.548 176.117 0.080 0.000 1.136 266 I CA 1.266 62.600 61.300 0.056 0.000 1.425 266 I CB -0.546 37.486 38.000 0.054 0.000 1.079 266 I HN 0.435 nan 8.210 nan 0.000 0.425 267 H N 0.883 119.953 119.070 0.001 0.000 2.294 267 H HA -0.143 4.420 4.556 0.011 0.000 0.306 267 H C 2.162 177.490 175.328 -0.001 0.000 1.065 267 H CA 1.912 57.960 56.048 -0.000 0.000 1.343 267 H CB -0.030 29.732 29.762 0.000 0.000 1.396 267 H HN 0.207 nan 8.280 nan 0.000 0.506 268 E N -0.141 120.038 120.200 -0.035 0.000 2.097 268 E HA -0.320 4.036 4.350 0.011 0.000 0.196 268 E C 2.234 178.775 176.600 -0.099 0.000 1.000 268 E CA 1.601 57.944 56.400 -0.095 0.000 0.804 268 E CB -0.024 29.676 29.700 0.000 0.000 0.740 268 E HN 0.652 nan 8.360 nan 0.000 0.454 269 Q N 0.158 119.927 119.800 -0.052 0.000 1.916 269 Q HA -0.172 4.175 4.340 0.011 0.000 0.203 269 Q C 2.271 178.233 176.000 -0.063 0.000 0.983 269 Q CA 2.403 58.180 55.803 -0.043 0.000 0.846 269 Q CB -0.223 28.506 28.738 -0.016 0.000 0.909 269 Q HN 0.322 nan 8.270 nan 0.000 0.427 270 S N 0.213 115.880 115.700 -0.056 0.000 2.441 270 S HA -0.218 4.259 4.470 0.011 0.000 0.242 270 S C 1.828 176.376 174.600 -0.087 0.000 1.018 270 S CA 1.287 59.453 58.200 -0.056 0.000 0.988 270 S CB -0.489 62.691 63.200 -0.034 0.000 0.778 270 S HN 0.390 nan 8.310 nan 0.000 0.498 271 L N 0.956 122.089 121.223 -0.150 0.000 1.961 271 L HA 0.236 4.582 4.340 0.011 0.000 0.209 271 L C 2.197 179.003 176.870 -0.105 0.000 1.075 271 L CA 1.630 56.365 54.840 -0.174 0.000 0.749 271 L CB -0.922 40.953 42.059 -0.307 0.000 0.890 271 L HN 0.429 nan 8.230 nan 0.000 0.433 272 L N -0.775 120.390 121.223 -0.097 0.000 2.740 272 L HA -0.132 4.215 4.340 0.011 0.000 0.242 272 L C 1.609 178.449 176.870 -0.049 0.000 1.175 272 L CA 1.070 55.872 54.840 -0.063 0.000 0.859 272 L CB -0.340 41.687 42.059 -0.053 0.000 0.992 272 L HN 0.327 nan 8.230 nan 0.000 0.454 273 L N -1.427 119.765 121.223 -0.052 0.000 2.425 273 L HA 0.172 4.518 4.340 0.011 0.000 0.215 273 L C 1.896 178.744 176.870 -0.037 0.000 1.065 273 L CA 0.847 55.663 54.840 -0.041 0.000 0.842 273 L CB -0.309 41.726 42.059 -0.040 0.000 1.033 273 L HN 0.249 nan 8.230 nan 0.000 0.474 274 N N -0.065 118.611 118.700 -0.040 0.000 2.446 274 N HA 0.014 4.761 4.740 0.011 0.000 0.179 274 N C 1.000 176.493 175.510 -0.029 0.000 1.054 274 N CA 0.419 53.450 53.050 -0.033 0.000 0.905 274 N CB 0.073 38.541 38.487 -0.033 0.000 0.973 274 N HN 0.325 nan 8.380 nan 0.000 0.448 275 R N 0.301 120.782 120.500 -0.033 0.000 2.356 275 R HA 0.278 4.624 4.340 0.011 0.000 0.234 275 R C -0.033 176.253 176.300 -0.024 0.000 0.929 275 R CA -0.062 56.022 56.100 -0.028 0.000 1.084 275 R CB 0.272 30.553 30.300 -0.031 0.000 1.105 275 R HN 0.026 nan 8.270 nan 0.000 0.515 276 L N 2.457 123.666 121.223 -0.024 0.000 2.265 276 L HA 0.312 4.658 4.340 0.011 0.000 0.288 276 L C -1.882 174.977 176.870 -0.017 0.000 1.058 276 L CA -2.074 52.754 54.840 -0.021 0.000 0.809 276 L CB 0.835 42.881 42.059 -0.023 0.000 1.179 276 L HN -0.168 nan 8.230 nan 0.000 0.429 277 P HA 0.032 nan 4.420 nan 0.000 0.271 277 P C -1.873 175.420 177.300 -0.012 0.000 1.233 277 P CA -0.782 62.310 63.100 -0.012 0.000 0.795 277 P CB -0.047 31.647 31.700 -0.011 0.000 0.936 278 P HA -0.120 nan 4.420 nan 0.000 0.216 278 P C -0.305 176.989 177.300 -0.010 0.000 1.154 278 P CA 1.719 64.814 63.100 -0.010 0.000 0.865 278 P CB 0.128 31.823 31.700 -0.008 0.000 0.789 279 T N -1.759 112.790 114.554 -0.010 0.000 3.230 279 T HA 0.488 4.845 4.350 0.011 0.000 0.390 279 T C -1.785 172.910 174.700 -0.009 0.000 1.761 279 T CA -0.518 61.576 62.100 -0.010 0.000 1.129 279 T CB 0.996 69.859 68.868 -0.009 0.000 1.583 279 T HN -0.044 nan 8.240 nan 0.000 0.480 280 L N 1.889 123.106 121.223 -0.009 0.000 2.940 280 L HA 0.472 4.819 4.340 0.011 0.000 0.247 280 L C -1.200 175.664 176.870 -0.009 0.000 0.970 280 L CA -0.353 54.481 54.840 -0.008 0.000 1.003 280 L CB 1.641 43.695 42.059 -0.008 0.000 1.552 280 L HN 0.674 nan 8.230 nan 0.000 0.432 281 D N 0.972 121.367 120.400 -0.008 0.000 2.373 281 D HA 0.100 4.747 4.640 0.011 0.000 0.265 281 D C 0.871 177.166 176.300 -0.008 0.000 1.316 281 D CA 0.936 54.931 54.000 -0.009 0.000 1.005 281 D CB 0.250 41.046 40.800 -0.007 0.000 0.936 281 D HN 0.745 nan 8.370 nan 0.000 0.299 282 E N 1.145 121.341 120.200 -0.007 0.000 1.987 282 E HA -0.205 4.152 4.350 0.011 0.000 0.214 282 E C 1.758 178.355 176.600 -0.006 0.000 1.012 282 E CA 0.921 57.317 56.400 -0.006 0.000 0.881 282 E CB -0.303 29.395 29.700 -0.004 0.000 0.806 282 E HN 0.181 nan 8.360 nan 0.000 0.516 283 N N 0.425 119.122 118.700 -0.005 0.000 2.111 283 N HA -0.184 4.563 4.740 0.011 0.000 0.197 283 N C 1.969 177.475 175.510 -0.007 0.000 1.011 283 N CA 1.556 54.603 53.050 -0.006 0.000 0.880 283 N CB -0.419 38.065 38.487 -0.005 0.000 1.031 283 N HN 0.043 nan 8.380 nan 0.000 0.444 284 S N 0.363 116.058 115.700 -0.009 0.000 2.406 284 S HA 0.127 4.603 4.470 0.011 0.000 0.228 284 S C 1.649 176.241 174.600 -0.013 0.000 1.020 284 S CA 0.399 58.592 58.200 -0.011 0.000 0.965 284 S CB 0.186 63.379 63.200 -0.012 0.000 0.798 284 S HN 0.268 nan 8.310 nan 0.000 0.488 285 L N 0.832 122.047 121.223 -0.012 0.000 2.791 285 L HA 0.353 4.700 4.340 0.011 0.000 0.239 285 L C 1.860 178.723 176.870 -0.011 0.000 1.203 285 L CA -0.116 54.715 54.840 -0.014 0.000 1.002 285 L CB -0.257 41.793 42.059 -0.016 0.000 1.295 285 L HN 0.227 nan 8.230 nan 0.000 0.504 286 A N 1.548 124.363 122.820 -0.009 0.000 1.898 286 A HA 0.027 4.353 4.320 0.011 0.000 0.214 286 A C 0.019 177.600 177.584 -0.005 0.000 1.183 286 A CA 0.988 53.022 52.037 -0.005 0.000 0.622 286 A CB -1.253 17.744 19.000 -0.004 0.000 0.824 286 A HN 0.272 nan 8.150 nan 0.000 0.444 287 P HA -0.076 nan 4.420 nan 0.000 0.221 287 P C 1.474 178.770 177.300 -0.008 0.000 1.150 287 P CA 0.755 63.850 63.100 -0.007 0.000 0.800 287 P CB -0.078 31.616 31.700 -0.011 0.000 0.787 288 L N -0.314 120.901 121.223 -0.013 0.000 2.109 288 L HA -0.047 4.299 4.340 0.011 0.000 0.207 288 L C 2.655 179.519 176.870 -0.011 0.000 1.086 288 L CA 1.392 56.222 54.840 -0.017 0.000 0.760 288 L CB -0.651 41.392 42.059 -0.027 0.000 0.910 288 L HN -0.061 nan 8.230 nan 0.000 0.437 289 K N 0.080 120.475 120.400 -0.008 0.000 2.097 289 K HA -0.126 4.201 4.320 0.011 0.000 0.205 289 K C 2.313 178.921 176.600 0.013 0.000 1.050 289 K CA 1.627 57.914 56.287 0.001 0.000 0.938 289 K CB -0.136 32.364 32.500 0.001 0.000 0.718 289 K HN 0.348 nan 8.250 nan 0.000 0.442 290 S N 1.294 117.000 115.700 0.010 0.000 2.402 290 S HA -0.111 4.365 4.470 0.011 0.000 0.229 290 S C 1.982 176.594 174.600 0.021 0.000 1.021 290 S CA 0.636 58.844 58.200 0.014 0.000 0.974 290 S CB -0.370 62.836 63.200 0.009 0.000 0.800 290 S HN 0.244 nan 8.310 nan 0.000 0.484 291 L N 1.208 122.443 121.223 0.020 0.000 2.023 291 L HA -0.049 4.298 4.340 0.011 0.000 0.205 291 L C 2.927 179.833 176.870 0.060 0.000 1.073 291 L CA 1.535 56.392 54.840 0.029 0.000 0.745 291 L CB -0.757 41.312 42.059 0.017 0.000 0.900 291 L HN 0.494 nan 8.230 nan 0.000 0.435 292 S N -0.750 114.990 115.700 0.066 0.000 2.392 292 S HA -0.299 4.177 4.470 0.011 0.000 0.232 292 S C 1.996 176.694 174.600 0.162 0.000 1.041 292 S CA 1.632 59.923 58.200 0.151 0.000 1.026 292 S CB -0.229 63.015 63.200 0.074 0.000 0.845 292 S HN 0.455 nan 8.310 nan 0.000 0.465 293 Q N 0.768 120.618 119.800 0.083 0.000 2.050 293 Q HA -0.070 4.277 4.340 0.011 0.000 0.202 293 Q C 2.242 178.264 176.000 0.038 0.000 0.980 293 Q CA 1.540 57.376 55.803 0.055 0.000 0.840 293 Q CB -0.364 28.395 28.738 0.035 0.000 0.898 293 Q HN 0.645 nan 8.270 nan 0.000 0.424 294 K N 0.272 120.693 120.400 0.036 0.000 2.057 294 K HA -0.168 4.158 4.320 0.011 0.000 0.207 294 K C 2.236 178.844 176.600 0.014 0.000 1.049 294 K CA 1.280 57.581 56.287 0.023 0.000 0.931 294 K CB -0.079 32.436 32.500 0.024 0.000 0.714 294 K HN 0.292 nan 8.250 nan 0.000 0.440 295 Q N 0.712 120.530 119.800 0.031 0.000 1.993 295 Q HA -0.150 4.196 4.340 0.011 0.000 0.202 295 Q C 2.285 178.215 176.000 -0.116 0.000 0.984 295 Q CA 1.461 57.257 55.803 -0.011 0.000 0.837 295 Q CB -0.297 28.506 28.738 0.109 0.000 0.902 295 Q HN 0.339 nan 8.270 nan 0.000 0.423 296 I N 0.736 121.219 120.570 -0.145 0.000 2.208 296 I HA -0.294 3.883 4.170 0.011 0.000 0.245 296 I C 2.314 178.391 176.117 -0.066 0.000 1.097 296 I CA 1.259 62.459 61.300 -0.166 0.000 1.363 296 I CB -0.537 37.412 38.000 -0.085 0.000 1.051 296 I HN 0.269 nan 8.210 nan 0.000 0.413 297 T N 1.296 115.834 114.554 -0.028 0.000 2.622 297 T HA -0.221 4.135 4.350 0.011 0.000 0.266 297 T C 1.875 176.572 174.700 -0.004 0.000 1.047 297 T CA 1.658 63.754 62.100 -0.008 0.000 1.159 297 T CB -0.444 68.425 68.868 0.002 0.000 0.863 297 T HN 0.209 nan 8.240 nan 0.000 0.422 298 L N 1.236 122.455 121.223 -0.007 0.000 2.079 298 L HA -0.041 4.306 4.340 0.011 0.000 0.210 298 L C 2.582 179.466 176.870 0.024 0.000 1.081 298 L CA 2.004 56.847 54.840 0.005 0.000 0.752 298 L CB -1.014 41.045 42.059 0.000 0.000 0.896 298 L HN 0.244 nan 8.230 nan 0.000 0.433 299 S N -0.592 115.109 115.700 0.001 0.000 2.370 299 S HA -0.145 4.331 4.470 0.011 0.000 0.226 299 S C 2.109 176.786 174.600 0.128 0.000 1.033 299 S CA 1.343 59.585 58.200 0.070 0.000 1.011 299 S CB -0.950 62.232 63.200 -0.029 0.000 0.852 299 S HN 0.642 nan 8.310 nan 0.000 0.457 300 G N 0.493 109.325 108.800 0.054 0.000 2.421 300 G HA2 -0.207 3.759 3.960 0.011 0.000 0.216 300 G HA3 -0.207 3.759 3.960 0.011 0.000 0.216 300 G C 1.480 176.399 174.900 0.031 0.000 1.171 300 G CA 0.876 46.000 45.100 0.039 0.000 0.775 300 G HN 0.644 nan 8.290 nan 0.000 0.543 301 Q N -0.492 119.325 119.800 0.029 0.000 2.096 301 Q HA -0.014 4.332 4.340 0.011 0.000 0.204 301 Q C 2.679 178.694 176.000 0.026 0.000 0.982 301 Q CA 1.249 57.065 55.803 0.021 0.000 0.850 301 Q CB -0.249 28.500 28.738 0.019 0.000 0.901 301 Q HN 0.452 nan 8.270 nan 0.000 0.422 302 M N 0.446 120.083 119.600 0.062 0.000 2.149 302 M HA -0.185 4.302 4.480 0.011 0.000 0.261 302 M C 1.619 177.913 176.300 -0.011 0.000 1.064 302 M CA 1.060 56.408 55.300 0.079 0.000 1.102 302 M CB -0.226 32.519 32.600 0.241 0.000 1.369 302 M HN 0.230 nan 8.290 nan 0.000 0.408 303 N N -0.469 118.215 118.700 -0.026 0.000 2.216 303 N HA -0.088 4.659 4.740 0.011 0.000 0.183 303 N C 1.627 177.090 175.510 -0.078 0.000 1.017 303 N CA 1.539 54.520 53.050 -0.115 0.000 0.861 303 N CB -0.389 38.052 38.487 -0.077 0.000 0.986 303 N HN 0.311 nan 8.380 nan 0.000 0.428 304 T N 1.525 116.056 114.554 -0.038 0.000 2.746 304 T HA -0.098 4.258 4.350 0.011 0.000 0.267 304 T C 1.708 176.388 174.700 -0.034 0.000 1.039 304 T CA 1.128 63.210 62.100 -0.030 0.000 1.142 304 T CB -0.093 68.767 68.868 -0.014 0.000 0.866 304 T HN 0.334 nan 8.240 nan 0.000 0.444 305 E N 0.371 120.553 120.200 -0.030 0.000 2.038 305 E HA -0.170 4.187 4.350 0.011 0.000 0.195 305 E C 2.140 178.713 176.600 -0.044 0.000 1.000 305 E CA 1.316 57.700 56.400 -0.027 0.000 0.803 305 E CB -0.221 29.471 29.700 -0.014 0.000 0.750 305 E HN 0.238 nan 8.360 nan 0.000 0.448 306 M N 0.886 120.444 119.600 -0.071 0.000 2.082 306 M HA -0.211 4.276 4.480 0.011 0.000 0.258 306 M C 2.283 178.539 176.300 -0.073 0.000 1.069 306 M CA 2.114 57.361 55.300 -0.088 0.000 1.102 306 M CB -0.416 32.090 32.600 -0.158 0.000 1.336 306 M HN 0.121 nan 8.290 nan 0.000 0.404 307 S N 0.026 115.683 115.700 -0.071 0.000 2.359 307 S HA -0.115 4.361 4.470 0.011 0.000 0.224 307 S C 2.179 176.753 174.600 -0.044 0.000 1.035 307 S CA 1.377 59.544 58.200 -0.055 0.000 1.018 307 S CB -1.422 61.749 63.200 -0.049 0.000 0.876 307 S HN 0.579 nan 8.310 nan 0.000 0.448 308 A N 2.211 125.007 122.820 -0.039 0.000 1.892 308 A HA 0.017 4.343 4.320 0.011 0.000 0.218 308 A C 2.390 179.950 177.584 -0.041 0.000 1.188 308 A CA 1.728 53.745 52.037 -0.034 0.000 0.631 308 A CB -0.982 18.002 19.000 -0.026 0.000 0.822 308 A HN 0.550 nan 8.150 nan 0.000 0.447 309 L N -0.808 120.388 121.223 -0.045 0.000 2.005 309 L HA -0.168 4.178 4.340 0.011 0.000 0.207 309 L C 2.154 178.985 176.870 -0.064 0.000 1.072 309 L CA 1.473 56.279 54.840 -0.056 0.000 0.744 309 L CB -0.676 41.353 42.059 -0.049 0.000 0.895 309 L HN 0.304 nan 8.230 nan 0.000 0.433 310 D N 0.035 120.403 120.400 -0.054 0.000 2.221 310 D HA -0.160 4.486 4.640 0.011 0.000 0.204 310 D C 2.046 178.317 176.300 -0.048 0.000 0.982 310 D CA 1.423 55.394 54.000 -0.049 0.000 0.857 310 D CB 0.175 40.950 40.800 -0.043 0.000 0.934 310 D HN 0.356 nan 8.370 nan 0.000 0.475 311 A N -0.128 122.664 122.820 -0.046 0.000 1.975 311 A HA -0.043 4.283 4.320 0.011 0.000 0.215 311 A C 2.335 179.891 177.584 -0.047 0.000 1.170 311 A CA 1.219 53.232 52.037 -0.039 0.000 0.656 311 A CB -0.425 18.556 19.000 -0.031 0.000 0.821 311 A HN 0.129 nan 8.150 nan 0.000 0.449 312 T N -0.094 114.425 114.554 -0.059 0.000 2.674 312 T HA -0.135 4.221 4.350 0.011 0.000 0.265 312 T C 2.009 176.653 174.700 -0.093 0.000 1.039 312 T CA 1.590 63.648 62.100 -0.070 0.000 1.150 312 T CB -0.185 68.636 68.868 -0.078 0.000 0.864 312 T HN 0.511 nan 8.240 nan 0.000 0.427 313 K N 0.998 121.328 120.400 -0.116 0.000 2.152 313 K HA -0.130 4.196 4.320 0.011 0.000 0.206 313 K C 2.284 178.818 176.600 -0.109 0.000 1.048 313 K CA 1.302 57.502 56.287 -0.145 0.000 0.933 313 K CB -0.082 32.326 32.500 -0.154 0.000 0.721 313 K HN 0.211 nan 8.250 nan 0.000 0.447 314 K N -1.073 119.281 120.400 -0.077 0.000 2.305 314 K HA -0.024 4.302 4.320 0.011 0.000 0.199 314 K C 1.269 177.844 176.600 -0.042 0.000 1.047 314 K CA 1.042 57.295 56.287 -0.057 0.000 0.976 314 K CB 0.302 32.780 32.500 -0.038 0.000 0.765 314 K HN 0.245 nan 8.250 nan 0.000 0.474 315 G N 0.205 108.979 108.800 -0.042 0.000 3.528 315 G HA2 0.261 4.227 3.960 0.011 0.000 0.266 315 G HA3 0.261 4.227 3.960 0.011 0.000 0.266 315 G C -0.180 174.706 174.900 -0.023 0.000 1.004 315 G CA -0.380 44.708 45.100 -0.021 0.000 0.853 315 G HN 0.039 nan 8.290 nan 0.000 0.501 316 M N 1.054 120.623 119.600 -0.050 0.000 2.386 316 M HA 0.449 4.935 4.480 0.011 0.000 0.293 316 M C -1.039 175.213 176.300 -0.080 0.000 1.120 316 M CA -0.606 54.665 55.300 -0.049 0.000 0.909 316 M CB 3.084 35.654 32.600 -0.050 0.000 1.661 316 M HN -0.169 nan 8.290 nan 0.000 0.452 317 I N 4.430 124.961 120.570 -0.065 0.000 2.421 317 I HA 0.180 4.356 4.170 0.011 0.000 0.291 317 I C -0.621 175.446 176.117 -0.083 0.000 1.089 317 I CA -0.116 61.124 61.300 -0.100 0.000 1.354 317 I CB 0.138 38.100 38.000 -0.064 0.000 1.413 317 I HN 0.474 nan 8.210 nan 0.000 0.513 318 L N 6.983 128.143 121.223 -0.105 0.000 2.307 318 L HA 0.380 4.726 4.340 0.011 0.000 0.282 318 L C 0.344 177.179 176.870 -0.058 0.000 1.051 318 L CA -0.659 54.128 54.840 -0.087 0.000 0.804 318 L CB 0.914 42.898 42.059 -0.125 0.000 1.197 318 L HN 0.555 nan 8.230 nan 0.000 0.431 319 E N 3.266 123.445 120.200 -0.035 0.000 2.366 319 E HA 0.103 4.459 4.350 0.011 0.000 0.266 319 E C -1.642 174.963 176.600 0.007 0.000 1.051 319 E CA -1.561 54.834 56.400 -0.008 0.000 0.884 319 E CB 0.765 30.463 29.700 -0.003 0.000 1.006 319 E HN 0.347 nan 8.360 nan 0.000 0.417 320 P HA -0.337 nan 4.420 nan 0.000 0.224 320 P C 1.113 178.443 177.300 0.050 0.000 1.130 320 P CA 2.022 65.162 63.100 0.067 0.000 0.976 320 P CB -0.007 31.743 31.700 0.084 0.000 0.781 321 T N -0.835 113.735 114.554 0.028 0.000 2.652 321 T HA -0.169 4.188 4.350 0.011 0.000 0.267 321 T C 1.330 176.026 174.700 -0.007 0.000 1.039 321 T CA 1.865 63.972 62.100 0.012 0.000 1.153 321 T CB -1.183 67.682 68.868 -0.005 0.000 0.863 321 T HN 0.210 nan 8.240 nan 0.000 0.428 322 D N 0.846 121.230 120.400 -0.027 0.000 2.182 322 D HA -0.053 4.594 4.640 0.011 0.000 0.201 322 D C 2.044 178.293 176.300 -0.086 0.000 0.986 322 D CA 0.561 54.528 54.000 -0.055 0.000 0.847 322 D CB -0.310 40.454 40.800 -0.061 0.000 0.942 322 D HN 0.164 nan 8.370 nan 0.000 0.467 323 L N 1.241 122.423 121.223 -0.069 0.000 2.005 323 L HA -0.038 4.308 4.340 0.011 0.000 0.207 323 L C 2.265 179.102 176.870 -0.054 0.000 1.072 323 L CA 1.639 56.402 54.840 -0.128 0.000 0.744 323 L CB -0.951 41.109 42.059 0.002 0.000 0.895 323 L HN -0.045 nan 8.230 nan 0.000 0.433 324 A N -0.809 122.082 122.820 0.117 0.000 1.972 324 A HA -0.266 4.061 4.320 0.011 0.000 0.219 324 A C 2.446 180.117 177.584 0.145 0.000 1.169 324 A CA 1.991 54.159 52.037 0.218 0.000 0.635 324 A CB -0.587 18.494 19.000 0.135 0.000 0.810 324 A HN 0.516 nan 8.150 nan 0.000 0.446 325 K N -0.570 119.855 120.400 0.041 0.000 2.031 325 K HA -0.094 4.232 4.320 0.011 0.000 0.205 325 K C 1.948 178.549 176.600 0.002 0.000 1.049 325 K CA 1.357 57.659 56.287 0.025 0.000 0.939 325 K CB -0.298 32.193 32.500 -0.016 0.000 0.717 325 K HN 0.344 nan 8.250 nan 0.000 0.438 326 L N 1.038 122.191 121.223 -0.117 0.000 2.042 326 L HA -0.118 4.228 4.340 0.011 0.000 0.210 326 L C 1.781 178.574 176.870 -0.127 0.000 1.076 326 L CA 1.745 56.472 54.840 -0.187 0.000 0.749 326 L CB -0.754 41.084 42.059 -0.369 0.000 0.893 326 L HN 0.207 nan 8.230 nan 0.000 0.432 327 F N -0.128 119.829 119.950 0.012 0.000 2.171 327 F HA -0.174 4.359 4.527 0.010 0.000 0.300 327 F C 2.508 178.320 175.800 0.019 0.000 1.090 327 F CA 0.960 58.968 58.000 0.013 0.000 1.293 327 F CB -0.644 38.363 39.000 0.012 0.000 1.013 327 F HN 0.257 nan 8.300 nan 0.000 0.486 328 A N 0.265 123.211 122.820 0.210 0.000 1.898 328 A HA -0.096 4.231 4.320 0.011 0.000 0.216 328 A C 2.158 179.806 177.584 0.107 0.000 1.181 328 A CA 1.156 53.276 52.037 0.138 0.000 0.620 328 A CB -0.938 18.137 19.000 0.126 0.000 0.819 328 A HN 0.373 nan 8.150 nan 0.000 0.442 329 L N -0.765 120.517 121.223 0.097 0.000 2.056 329 L HA -0.171 4.176 4.340 0.011 0.000 0.207 329 L C 2.608 179.509 176.870 0.052 0.000 1.078 329 L CA 1.832 56.716 54.840 0.073 0.000 0.749 329 L CB -0.432 41.667 42.059 0.068 0.000 0.901 329 L HN 0.470 nan 8.230 nan 0.000 0.433 330 K N 0.335 120.770 120.400 0.058 0.000 2.032 330 K HA -0.289 4.038 4.320 0.011 0.000 0.209 330 K C 2.215 178.852 176.600 0.062 0.000 1.048 330 K CA 1.844 58.164 56.287 0.054 0.000 0.927 330 K CB -0.088 32.462 32.500 0.083 0.000 0.712 330 K HN 0.222 nan 8.250 nan 0.000 0.441 331 Q N 0.173 120.021 119.800 0.080 0.000 2.050 331 Q HA -0.196 4.151 4.340 0.011 0.000 0.202 331 Q C 1.268 177.297 176.000 0.048 0.000 0.980 331 Q CA 2.090 57.932 55.803 0.065 0.000 0.840 331 Q CB 0.041 28.817 28.738 0.063 0.000 0.898 331 Q HN 0.380 nan 8.270 nan 0.000 0.424 332 D N 0.457 120.883 120.400 0.043 0.000 2.117 332 D HA -0.146 4.500 4.640 0.011 0.000 0.198 332 D C 1.937 178.258 176.300 0.034 0.000 0.982 332 D CA 0.675 54.691 54.000 0.028 0.000 0.828 332 D CB -0.219 40.588 40.800 0.011 0.000 0.967 332 D HN 0.247 nan 8.370 nan 0.000 0.464 333 L N 1.115 122.360 121.223 0.037 0.000 2.083 333 L HA -0.178 4.169 4.340 0.011 0.000 0.209 333 L C 2.159 179.083 176.870 0.090 0.000 1.083 333 L CA 1.635 56.504 54.840 0.049 0.000 0.752 333 L CB -0.457 41.617 42.059 0.026 0.000 0.899 333 L HN -0.042 nan 8.230 nan 0.000 0.433 334 Q N -0.598 119.248 119.800 0.076 0.000 2.096 334 Q HA -0.215 4.132 4.340 0.011 0.000 0.204 334 Q C 2.288 178.375 176.000 0.146 0.000 0.982 334 Q CA 2.143 58.011 55.803 0.108 0.000 0.850 334 Q CB -0.228 28.554 28.738 0.074 0.000 0.901 334 Q HN 0.591 nan 8.270 nan 0.000 0.422 335 I N 0.562 121.186 120.570 0.091 0.000 2.202 335 I HA -0.296 3.881 4.170 0.011 0.000 0.242 335 I C 2.421 178.579 176.117 0.070 0.000 1.091 335 I CA 1.178 62.519 61.300 0.067 0.000 1.368 335 I CB -0.299 37.721 38.000 0.035 0.000 1.058 335 I HN 0.276 nan 8.210 nan 0.000 0.410 336 Q N 0.029 119.874 119.800 0.074 0.000 2.096 336 Q HA -0.257 4.089 4.340 0.011 0.000 0.204 336 Q C 2.255 178.302 176.000 0.078 0.000 0.982 336 Q CA 1.937 57.777 55.803 0.062 0.000 0.850 336 Q CB -0.314 28.460 28.738 0.060 0.000 0.901 336 Q HN 0.422 nan 8.270 nan 0.000 0.422 337 F N 1.758 121.706 119.950 -0.002 0.000 2.095 337 F HA -0.206 4.327 4.527 0.011 0.000 0.298 337 F C 2.016 177.819 175.800 0.005 0.000 1.104 337 F CA 1.551 59.550 58.000 -0.003 0.000 1.232 337 F CB 0.017 39.015 39.000 -0.003 0.000 0.987 337 F HN -0.125 nan 8.300 nan 0.000 0.475 338 K N -0.432 119.975 120.400 0.012 0.000 2.057 338 K HA -0.246 4.081 4.320 0.011 0.000 0.207 338 K C 2.084 178.628 176.600 -0.092 0.000 1.049 338 K CA 1.515 57.767 56.287 -0.058 0.000 0.931 338 K CB -0.357 32.167 32.500 0.041 0.000 0.714 338 K HN 0.276 nan 8.250 nan 0.000 0.440 339 Q N 1.642 121.413 119.800 -0.048 0.000 1.975 339 Q HA -0.200 4.146 4.340 0.011 0.000 0.205 339 Q C 2.008 177.968 176.000 -0.067 0.000 0.990 339 Q CA 1.581 57.364 55.803 -0.034 0.000 0.845 339 Q CB -0.597 28.135 28.738 -0.009 0.000 0.913 339 Q HN 0.214 nan 8.270 nan 0.000 0.420 340 L N 0.389 121.550 121.223 -0.103 0.000 2.043 340 L HA -0.206 4.140 4.340 0.011 0.000 0.212 340 L C 2.403 179.183 176.870 -0.150 0.000 1.075 340 L CA 2.556 57.324 54.840 -0.119 0.000 0.752 340 L CB -1.303 40.664 42.059 -0.152 0.000 0.891 340 L HN 0.465 nan 8.230 nan 0.000 0.432 341 S N -0.916 114.617 115.700 -0.278 0.000 2.370 341 S HA -0.199 4.278 4.470 0.011 0.000 0.226 341 S C 2.033 176.590 174.600 -0.071 0.000 1.033 341 S CA 1.740 59.797 58.200 -0.238 0.000 1.011 341 S CB -0.500 62.492 63.200 -0.347 0.000 0.852 341 S HN 0.534 nan 8.310 nan 0.000 0.457 342 L N 0.651 121.841 121.223 -0.055 0.000 2.141 342 L HA -0.024 4.322 4.340 0.011 0.000 0.209 342 L C 2.521 179.396 176.870 0.008 0.000 1.094 342 L CA 0.872 55.706 54.840 -0.011 0.000 0.763 342 L CB -0.580 41.482 42.059 0.004 0.000 0.908 342 L HN 0.333 nan 8.230 nan 0.000 0.437 343 L N -1.034 120.195 121.223 0.010 0.000 2.056 343 L HA -0.215 4.131 4.340 0.011 0.000 0.207 343 L C 2.671 179.560 176.870 0.031 0.000 1.078 343 L CA 1.103 55.955 54.840 0.021 0.000 0.749 343 L CB -0.561 41.511 42.059 0.022 0.000 0.901 343 L HN 0.251 nan 8.230 nan 0.000 0.433 344 H N 0.347 119.385 119.070 -0.053 0.000 2.326 344 H HA -0.109 4.453 4.556 0.011 0.000 0.301 344 H C 2.166 177.472 175.328 -0.036 0.000 1.081 344 H CA 1.670 57.689 56.048 -0.048 0.000 1.334 344 H CB 0.119 29.840 29.762 -0.067 0.000 1.385 344 H HN 0.196 nan 8.280 nan 0.000 0.504 345 N N 0.548 119.251 118.700 0.006 0.000 2.149 345 N HA -0.170 4.577 4.740 0.011 0.000 0.188 345 N C 1.876 177.346 175.510 -0.067 0.000 1.019 345 N CA 1.310 54.339 53.050 -0.035 0.000 0.857 345 N CB -0.264 38.220 38.487 -0.004 0.000 0.997 345 N HN 0.604 nan 8.380 nan 0.000 0.426 346 E N 0.659 120.829 120.200 -0.049 0.000 2.047 346 E HA -0.010 4.347 4.350 0.011 0.000 0.191 346 E C 1.957 178.512 176.600 -0.074 0.000 0.987 346 E CA 0.563 56.938 56.400 -0.042 0.000 0.799 346 E CB -0.032 29.659 29.700 -0.015 0.000 0.752 346 E HN 0.248 nan 8.360 nan 0.000 0.449 347 I N 0.732 121.236 120.570 -0.111 0.000 2.614 347 I HA -0.229 3.948 4.170 0.011 0.000 0.258 347 I C 2.226 178.243 176.117 -0.167 0.000 1.189 347 I CA 0.737 61.959 61.300 -0.130 0.000 1.462 347 I CB 0.028 37.943 38.000 -0.141 0.000 1.092 347 I HN 0.206 nan 8.210 nan 0.000 0.442 348 Q N 0.150 119.818 119.800 -0.220 0.000 2.212 348 Q HA -0.032 4.314 4.340 0.011 0.000 0.199 348 Q C 2.147 178.089 176.000 -0.098 0.000 0.950 348 Q CA 1.072 56.762 55.803 -0.188 0.000 0.863 348 Q CB 0.044 28.648 28.738 -0.223 0.000 0.944 348 Q HN 0.221 nan 8.270 nan 0.000 0.465 349 S N -0.275 115.380 115.700 -0.076 0.000 2.584 349 S HA -0.004 4.473 4.470 0.011 0.000 0.240 349 S C 1.348 175.924 174.600 -0.040 0.000 0.975 349 S CA 0.587 58.761 58.200 -0.045 0.000 0.949 349 S CB -0.074 63.107 63.200 -0.031 0.000 0.761 349 S HN 0.332 nan 8.310 nan 0.000 0.536 350 I N -0.116 120.423 120.570 -0.051 0.000 3.341 350 I HA 0.038 4.214 4.170 0.011 0.000 0.243 350 I C 1.797 177.890 176.117 -0.040 0.000 1.094 350 I CA 0.343 61.618 61.300 -0.042 0.000 1.507 350 I CB -0.230 37.743 38.000 -0.045 0.000 1.441 350 I HN 0.164 nan 8.210 nan 0.000 0.465 351 L N 0.709 121.902 121.223 -0.051 0.000 2.012 351 L HA -0.176 4.170 4.340 0.011 0.000 0.210 351 L C 0.481 177.331 176.870 -0.033 0.000 1.073 351 L CA 1.416 56.231 54.840 -0.042 0.000 0.748 351 L CB -0.522 41.506 42.059 -0.052 0.000 0.891 351 L HN 0.349 nan 8.230 nan 0.000 0.431 352 N N -0.383 118.294 118.700 -0.038 0.000 2.757 352 N HA 0.257 5.004 4.740 0.011 0.000 0.296 352 N C -2.259 173.237 175.510 -0.023 0.000 1.874 352 N CA -0.861 52.174 53.050 -0.025 0.000 0.885 352 N CB 0.664 39.139 38.487 -0.021 0.000 1.242 352 N HN 0.165 nan 8.380 nan 0.000 0.488 353 P HA 0.053 nan 4.420 nan 0.000 0.285 353 P C 0.815 178.108 177.300 -0.011 0.000 1.282 353 P CA 0.784 63.874 63.100 -0.017 0.000 0.778 353 P CB 0.643 32.334 31.700 -0.015 0.000 1.222 354 Q N -4.041 115.754 119.800 -0.009 0.000 2.411 354 Q HA -0.363 3.983 4.340 0.011 0.000 0.149 354 Q C 1.863 177.861 176.000 -0.004 0.000 0.722 354 Q CA 3.251 59.050 55.803 -0.005 0.000 1.279 354 Q CB -3.531 nan 28.738 nan 0.000 1.189 354 Q HN 0.980 nan 8.270 nan 0.000 1.014 355 H N -1.207 117.860 119.070 -0.006 0.000 2.521 355 H HA 0.699 5.261 4.556 0.011 0.000 0.286 355 H C 2.198 177.525 175.328 -0.002 0.000 1.034 355 H CA 2.352 58.399 56.048 -0.003 0.000 1.278 355 H CB -0.750 nan 29.762 nan 0.000 1.386 355 H HN 2.761 nan 8.280 nan 0.000 0.567 356 S N -1.743 113.955 115.700 -0.004 0.000 3.678 356 S HA 0.346 4.822 4.470 0.011 0.000 0.657 356 S C 1.502 176.100 174.600 -0.003 0.000 2.117 356 S CA 2.060 60.258 58.200 -0.003 0.000 2.262 356 S CB -1.633 nan 63.200 nan 0.000 0.326 356 S HN 2.711 nan 8.310 nan 0.000 1.652 357 A N 0.015 122.833 122.820 -0.004 0.000 5.691 357 A HA 0.524 4.851 4.320 0.011 0.000 0.271 357 A C 0.556 178.136 177.584 -0.007 0.000 2.133 357 A CA 3.651 55.686 52.037 -0.004 0.000 0.713 357 A CB -2.220 nan 19.000 nan 0.000 1.115 357 A HN 3.300 nan 8.150 nan 0.000 0.356 358 P HA 0.403 nan 4.420 nan 0.000 0.153 358 P C 0.720 178.008 177.300 -0.020 0.000 0.474 358 P CA 4.518 67.611 63.100 -0.010 0.000 0.639 358 P CB -2.717 nan 31.700 nan 0.000 0.364 359 K N -2.993 117.394 120.400 -0.022 0.000 1.497 359 K HA 0.032 4.358 4.320 0.011 0.000 0.694 359 K C -1.689 174.878 176.600 -0.054 0.000 1.790 359 K CA 1.384 57.649 56.287 -0.036 0.000 1.194 359 K CB -3.120 nan 32.500 nan 0.000 2.108 359 K HN 0.948 nan 8.250 nan 0.000 0.560 360 P HA 0.131 nan 4.420 nan 0.000 0.263 360 P C -0.253 176.943 177.300 -0.173 0.000 1.195 360 P CA 0.133 63.134 63.100 -0.165 0.000 0.762 360 P CB 0.180 31.691 31.700 -0.315 0.000 0.799 361 N N 2.458 121.111 118.700 -0.078 0.000 3.103 361 N HA 0.144 4.891 4.740 0.011 0.000 0.305 361 N C -0.594 174.901 175.510 -0.026 0.000 1.232 361 N CA -0.293 52.742 53.050 -0.025 0.000 1.190 361 N CB -0.069 38.446 38.487 0.045 0.000 1.461 361 N HN 0.112 nan 8.380 nan 0.000 0.538 362 V N -0.039 119.787 119.914 -0.147 0.000 3.155 362 V HA 0.932 5.058 4.120 0.011 0.000 0.313 362 V C -0.321 175.740 176.094 -0.055 0.000 1.162 362 V CA -1.117 61.113 62.300 -0.116 0.000 1.048 362 V CB 1.794 33.406 31.823 -0.352 0.000 1.092 362 V HN 0.264 nan 8.190 nan 0.000 0.447 363 A N 1.287 124.101 122.820 -0.009 0.000 2.547 363 A HA 0.763 5.089 4.320 0.011 0.000 0.298 363 A C -1.941 175.658 177.584 0.026 0.000 1.062 363 A CA -0.329 51.711 52.037 0.006 0.000 0.748 363 A CB 1.202 20.209 19.000 0.013 0.000 1.288 363 A HN 0.642 nan 8.150 nan 0.000 0.396 364 L N 2.459 123.700 121.223 0.030 0.000 2.287 364 L HA 0.684 5.030 4.340 0.011 0.000 0.287 364 L C 0.095 176.976 176.870 0.018 0.000 1.022 364 L CA -0.339 54.522 54.840 0.034 0.000 0.814 364 L CB 1.658 43.757 42.059 0.067 0.000 1.217 364 L HN 0.890 nan 8.230 nan 0.000 0.420 365 V N 1.624 121.528 119.914 -0.016 0.000 2.914 365 V HA 0.586 4.712 4.120 0.011 0.000 0.314 365 V C -0.369 175.664 176.094 -0.102 0.000 1.084 365 V CA -1.003 61.281 62.300 -0.027 0.000 0.963 365 V CB 2.092 33.915 31.823 -0.001 0.000 1.025 365 V HN 0.496 nan 8.190 nan 0.000 0.432 366 L N 3.304 124.468 121.223 -0.099 0.000 2.312 366 L HA 0.380 4.727 4.340 0.011 0.000 0.287 366 L C 1.642 178.450 176.870 -0.104 0.000 1.091 366 L CA -0.126 54.617 54.840 -0.162 0.000 0.846 366 L CB 0.858 42.863 42.059 -0.090 0.000 1.219 366 L HN 0.928 nan 8.230 nan 0.000 0.439 367 K N 1.886 122.209 120.400 -0.128 0.000 2.283 367 K HA -0.045 4.282 4.320 0.011 0.000 0.202 367 K C 0.113 176.660 176.600 -0.088 0.000 1.048 367 K CA 0.783 57.015 56.287 -0.092 0.000 0.948 367 K CB 0.329 32.767 32.500 -0.105 0.000 0.742 367 K HN 0.671 nan 8.250 nan 0.000 0.458 368 S N -0.217 115.412 115.700 -0.117 0.000 2.556 368 S HA 0.227 4.704 4.470 0.011 0.000 0.280 368 S C -1.520 172.999 174.600 -0.136 0.000 1.141 368 S CA -1.159 56.976 58.200 -0.108 0.000 0.883 368 S CB 1.507 64.641 63.200 -0.109 0.000 1.103 368 S HN 0.284 nan 8.310 nan 0.000 0.453 369 Q N 0.859 120.573 119.800 -0.143 0.000 2.435 369 Q HA 0.618 4.964 4.340 0.011 0.000 0.282 369 Q C -2.832 172.952 176.000 -0.361 0.000 1.020 369 Q CA -2.006 53.649 55.803 -0.247 0.000 0.820 369 Q CB 2.027 30.716 28.738 -0.083 0.000 1.436 369 Q HN 0.425 nan 8.270 nan 0.000 0.395 370 P HA 0.148 nan 4.420 nan 0.000 0.255 370 P C -0.573 176.418 177.300 -0.516 0.000 1.248 370 P CA 0.099 62.865 63.100 -0.556 0.000 0.807 370 P CB 0.174 31.536 31.700 -0.563 0.000 1.150 371 F N 3.075 122.946 119.950 -0.133 0.000 2.380 371 F HA 0.387 4.921 4.527 0.011 0.000 0.325 371 F C -1.439 174.288 175.800 -0.122 0.000 1.136 371 F CA -2.807 55.123 58.000 -0.116 0.000 1.171 371 F CB -0.217 38.756 39.000 -0.045 0.000 1.230 371 F HN -0.181 nan 8.300 nan 0.000 0.554 372 P HA 0.333 nan 4.420 nan 0.000 0.276 372 P C -0.936 176.372 177.300 0.013 0.000 1.252 372 P CA -0.228 62.932 63.100 0.099 0.000 0.802 372 P CB 2.434 34.117 31.700 -0.027 0.000 1.035 373 V N 0.479 120.449 119.914 0.094 0.000 3.175 373 V HA 0.114 4.241 4.120 0.011 0.000 0.264 373 V C -1.612 174.542 176.094 0.101 0.000 1.816 373 V CA -0.702 61.628 62.300 0.050 0.000 0.989 373 V CB 1.998 33.831 31.823 0.016 0.000 1.332 373 V HN 0.215 nan 8.190 nan 0.000 0.466 374 V N 5.518 125.487 119.914 0.092 0.000 2.328 374 V HA 0.538 4.665 4.120 0.011 0.000 0.278 374 V C 0.084 176.240 176.094 0.104 0.000 1.021 374 V CA -0.250 62.096 62.300 0.076 0.000 0.838 374 V CB 1.159 32.989 31.823 0.011 0.000 0.999 374 V HN 0.573 nan 8.190 nan 0.000 0.447 375 I N 3.412 124.006 120.570 0.040 0.000 2.385 375 I HA 0.344 4.520 4.170 0.011 0.000 0.294 375 I C 0.481 176.620 176.117 0.037 0.000 0.988 375 I CA -0.123 61.159 61.300 -0.029 0.000 1.265 375 I CB 1.808 39.628 38.000 -0.300 0.000 1.388 375 I HN 0.471 nan 8.210 nan 0.000 0.480 376 S N 5.696 121.443 115.700 0.077 0.000 2.465 376 S HA 0.116 4.592 4.470 0.011 0.000 0.279 376 S C 0.039 174.707 174.600 0.113 0.000 1.201 376 S CA -0.620 57.647 58.200 0.112 0.000 1.053 376 S CB 0.557 63.835 63.200 0.130 0.000 0.953 376 S HN 0.512 nan 8.310 nan 0.000 0.488 377 K N 2.130 122.601 120.400 0.119 0.000 2.513 377 K HA 0.038 4.365 4.320 0.011 0.000 0.275 377 K C 1.256 177.946 176.600 0.150 0.000 1.025 377 K CA 1.243 57.619 56.287 0.148 0.000 1.125 377 K CB -0.480 32.090 32.500 0.117 0.000 0.843 377 K HN 0.929 nan 8.250 nan 0.000 0.486 378 G N 2.930 111.846 108.800 0.194 0.000 2.213 378 G HA2 -0.301 3.666 3.960 0.011 0.000 0.236 378 G HA3 -0.301 3.666 3.960 0.011 0.000 0.236 378 G C 0.094 175.096 174.900 0.170 0.000 0.991 378 G CA 0.356 45.552 45.100 0.159 0.000 0.629 378 G HN 0.707 nan 8.290 nan 0.000 0.517 379 K N 0.780 121.301 120.400 0.201 0.000 2.219 379 K HA 0.495 4.821 4.320 0.011 0.000 0.258 379 K C 0.111 176.866 176.600 0.257 0.000 1.008 379 K CA -0.160 56.238 56.287 0.186 0.000 0.928 379 K CB 0.457 33.046 32.500 0.149 0.000 0.983 379 K HN 0.309 nan 8.250 nan 0.000 0.484 380 Q N 3.577 123.487 119.800 0.184 0.000 2.353 380 Q HA 0.288 4.634 4.340 0.011 0.000 0.268 380 Q C -0.967 175.127 176.000 0.156 0.000 1.045 380 Q CA -0.779 55.126 55.803 0.170 0.000 0.811 380 Q CB 1.278 30.073 28.738 0.095 0.000 1.305 380 Q HN 0.603 nan 8.270 nan 0.000 0.447 381 L N 1.814 123.145 121.223 0.181 0.000 2.473 381 L HA 0.312 4.659 4.340 0.011 0.000 0.268 381 L C 1.020 177.938 176.870 0.081 0.000 1.215 381 L CA -0.072 54.848 54.840 0.134 0.000 0.823 381 L CB 0.265 42.416 42.059 0.153 0.000 1.099 381 L HN 0.787 nan 8.230 nan 0.000 0.483 382 G N 0.204 109.035 108.800 0.052 0.000 2.606 382 G HA2 0.064 4.030 3.960 0.011 0.000 0.252 382 G HA3 0.064 4.030 3.960 0.011 0.000 0.252 382 G C 0.552 175.488 174.900 0.060 0.000 1.206 382 G CA -0.320 44.806 45.100 0.042 0.000 0.861 382 G HN 0.792 nan 8.290 nan 0.000 0.561 383 E N -0.095 120.140 120.200 0.058 0.000 2.333 383 E HA -0.077 4.280 4.350 0.011 0.000 0.198 383 E C 1.281 177.979 176.600 0.163 0.000 1.007 383 E CA 1.090 57.541 56.400 0.085 0.000 0.845 383 E CB 0.139 29.858 29.700 0.032 0.000 0.766 383 E HN 0.472 nan 8.360 nan 0.000 0.507 384 N N -0.343 118.423 118.700 0.110 0.000 2.238 384 N HA 0.077 4.824 4.740 0.011 0.000 0.235 384 N C 0.487 176.002 175.510 0.008 0.000 1.209 384 N CA 0.002 53.118 53.050 0.110 0.000 0.879 384 N CB 0.648 39.182 38.487 0.078 0.000 1.136 384 N HN 0.232 nan 8.380 nan 0.000 0.517 385 Q N -0.073 119.726 119.800 -0.001 0.000 2.250 385 Q HA 0.109 4.456 4.340 0.011 0.000 0.200 385 Q C -0.175 175.758 176.000 -0.112 0.000 0.941 385 Q CA 0.675 56.437 55.803 -0.068 0.000 0.872 385 Q CB 0.603 29.297 28.738 -0.073 0.000 0.965 385 Q HN 0.062 nan 8.270 nan 0.000 0.480 386 L N 1.094 122.289 121.223 -0.047 0.000 2.462 386 L HA 0.343 4.689 4.340 0.011 0.000 0.255 386 L C -1.349 175.487 176.870 -0.057 0.000 1.076 386 L CA -0.494 54.311 54.840 -0.058 0.000 0.920 386 L CB 1.553 43.646 42.059 0.056 0.000 1.214 386 L HN -0.277 nan 8.230 nan 0.000 0.472 387 V N 4.334 124.132 119.914 -0.193 0.000 2.435 387 V HA 0.584 4.711 4.120 0.011 0.000 0.290 387 V C -0.091 175.824 176.094 -0.299 0.000 1.030 387 V CA -0.739 61.386 62.300 -0.291 0.000 0.881 387 V CB 1.945 33.486 31.823 -0.471 0.000 0.983 387 V HN 0.300 nan 8.190 nan 0.000 0.445 388 V N 5.646 125.407 119.914 -0.255 0.000 2.483 388 V HA 0.514 4.640 4.120 0.011 0.000 0.295 388 V C -0.433 175.594 176.094 -0.112 0.000 1.035 388 V CA -0.587 61.535 62.300 -0.297 0.000 0.896 388 V CB 1.731 33.299 31.823 -0.425 0.000 0.986 388 V HN 0.660 nan 8.190 nan 0.000 0.447 389 L N 6.062 127.229 121.223 -0.093 0.000 2.346 389 L HA 0.708 5.054 4.340 0.011 0.000 0.276 389 L C -0.506 176.371 176.870 0.013 0.000 1.006 389 L CA -0.096 54.730 54.840 -0.023 0.000 0.817 389 L CB 2.004 44.045 42.059 -0.031 0.000 1.272 389 L HN 0.420 nan 8.230 nan 0.000 0.421 390 V N 6.095 126.041 119.914 0.054 0.000 2.407 390 V HA 0.447 4.573 4.120 0.011 0.000 0.278 390 V C 0.087 176.227 176.094 0.077 0.000 1.037 390 V CA -0.514 61.832 62.300 0.077 0.000 0.900 390 V CB 1.253 33.148 31.823 0.119 0.000 0.983 390 V HN 0.616 nan 8.190 nan 0.000 0.459 391 L N 4.568 125.833 121.223 0.070 0.000 2.325 391 L HA 0.746 5.093 4.340 0.011 0.000 0.278 391 L C 0.276 177.206 176.870 0.099 0.000 1.023 391 L CA -0.060 54.820 54.840 0.066 0.000 0.811 391 L CB 2.096 44.178 42.059 0.039 0.000 1.249 391 L HN 0.676 nan 8.230 nan 0.000 0.431 392 T N -0.051 114.566 114.554 0.105 0.000 2.742 392 T HA 0.602 4.958 4.350 0.011 0.000 0.282 392 T C 0.056 174.814 174.700 0.096 0.000 1.025 392 T CA -0.473 61.717 62.100 0.150 0.000 1.020 392 T CB 1.830 70.797 68.868 0.164 0.000 1.317 392 T HN 0.690 nan 8.240 nan 0.000 0.538 393 G N -0.642 108.221 108.800 0.105 0.000 2.557 393 G HA2 0.547 4.513 3.960 0.011 0.000 0.302 393 G HA3 0.547 4.513 3.960 0.011 0.000 0.302 393 G C 1.107 176.029 174.900 0.037 0.000 1.311 393 G CA -0.121 45.014 45.100 0.059 0.000 1.030 393 G HN 0.784 nan 8.290 nan 0.000 0.509 394 A N -0.448 122.383 122.820 0.018 0.000 1.908 394 A HA 0.044 4.370 4.320 0.011 0.000 0.218 394 A C 1.586 179.165 177.584 -0.009 0.000 1.181 394 A CA 1.566 53.606 52.037 0.005 0.000 0.627 394 A CB -0.375 18.621 19.000 -0.006 0.000 0.818 394 A HN 0.747 nan 8.150 nan 0.000 0.445 395 R N -0.832 119.659 120.500 -0.015 0.000 2.514 395 R HA 0.632 4.979 4.340 0.011 0.000 0.301 395 R C -0.926 175.340 176.300 -0.057 0.000 0.962 395 R CA -0.143 55.933 56.100 -0.040 0.000 0.882 395 R CB 1.269 31.547 30.300 -0.037 0.000 1.143 395 R HN 0.001 nan 8.270 nan 0.000 0.452 396 S N 1.934 117.546 115.700 -0.147 0.000 2.410 396 S HA 0.157 4.633 4.470 0.011 0.000 0.304 396 S C -0.571 173.840 174.600 -0.315 0.000 1.095 396 S CA -0.945 57.058 58.200 -0.329 0.000 1.089 396 S CB 0.141 62.995 63.200 -0.576 0.000 0.968 396 S HN 0.753 nan 8.310 nan 0.000 0.480 397 N N 4.584 123.206 118.700 -0.131 0.000 2.714 397 N HA 0.399 5.145 4.740 0.011 0.000 0.298 397 N C -0.553 174.977 175.510 0.034 0.000 1.298 397 N CA -0.539 52.481 53.050 -0.050 0.000 1.007 397 N CB -0.310 38.203 38.487 0.044 0.000 1.318 397 N HN 0.497 nan 8.380 nan 0.000 0.516 398 F N -3.119 116.710 119.950 -0.202 0.000 2.978 398 F HA 0.524 5.058 4.527 0.011 0.000 0.324 398 F C -1.456 174.161 175.800 -0.305 0.000 1.157 398 F CA -1.382 56.487 58.000 -0.218 0.000 0.879 398 F CB 1.053 40.008 39.000 -0.076 0.000 1.364 398 F HN -0.051 nan 8.300 nan 0.000 0.465 399 H N 0.182 119.431 119.070 0.299 0.000 2.865 399 H HA 0.762 5.325 4.556 0.011 0.000 0.372 399 H C -1.241 174.278 175.328 0.318 0.000 1.173 399 H CA -1.021 55.132 56.048 0.174 0.000 1.147 399 H CB 2.701 32.510 29.762 0.079 0.000 1.805 399 H HN 0.607 nan 8.280 nan 0.000 0.553 400 I N 2.361 123.148 120.570 0.362 0.000 2.354 400 I HA 0.194 4.370 4.170 0.011 0.000 0.292 400 I C -0.615 175.594 176.117 0.154 0.000 0.989 400 I CA -0.703 60.750 61.300 0.255 0.000 1.188 400 I CB 0.990 39.129 38.000 0.232 0.000 1.342 400 I HN 0.481 nan 8.210 nan 0.000 0.457 401 N N 4.977 123.750 118.700 0.122 0.000 2.399 401 N HA 0.585 5.332 4.740 0.011 0.000 0.295 401 N C 0.112 175.662 175.510 0.067 0.000 1.048 401 N CA 0.005 53.102 53.050 0.079 0.000 0.886 401 N CB 2.082 40.611 38.487 0.069 0.000 1.185 401 N HN 0.897 nan 8.380 nan 0.000 0.487 402 G N 2.075 110.905 108.800 0.049 0.000 2.860 402 G HA2 -0.174 3.792 3.960 0.011 0.000 0.553 402 G HA3 -0.174 3.792 3.960 0.011 0.000 0.553 402 G C -2.778 172.157 174.900 0.057 0.000 1.439 402 G CA -0.914 44.214 45.100 0.046 0.000 0.879 402 G HN 0.487 nan 8.290 nan 0.000 0.545 403 P HA 0.573 nan 4.420 nan 0.000 0.280 403 P C -0.022 177.356 177.300 0.130 0.000 1.272 403 P CA -0.540 62.601 63.100 0.069 0.000 0.819 403 P CB 1.247 32.966 31.700 0.032 0.000 1.122 404 V N 1.238 121.270 119.914 0.197 0.000 2.555 404 V HA 0.177 4.304 4.120 0.011 0.000 0.286 404 V C 0.842 177.210 176.094 0.457 0.000 1.044 404 V CA 0.118 62.625 62.300 0.345 0.000 1.026 404 V CB 0.113 32.235 31.823 0.498 0.000 0.981 404 V HN 0.569 nan 8.190 nan 0.000 0.480 405 K N 3.468 124.086 120.400 0.363 0.000 2.203 405 K HA 0.788 5.115 4.320 0.011 0.000 0.251 405 K C -0.541 176.160 176.600 0.167 0.000 0.944 405 K CA -0.627 55.841 56.287 0.301 0.000 0.829 405 K CB 1.776 34.359 32.500 0.138 0.000 1.125 405 K HN 0.782 nan 8.250 nan 0.000 0.430 406 A N 2.171 125.050 122.820 0.099 0.000 2.304 406 A HA 0.517 4.844 4.320 0.011 0.000 0.323 406 A C -1.007 176.439 177.584 -0.230 0.000 1.195 406 A CA -0.492 51.318 52.037 -0.377 0.000 0.826 406 A CB 1.242 20.105 19.000 -0.228 0.000 1.184 406 A HN 0.660 nan 8.150 nan 0.000 0.496 407 T N 3.252 117.613 114.554 -0.321 0.000 2.881 407 T HA 0.404 4.760 4.350 0.011 0.000 0.291 407 T C -0.271 174.341 174.700 -0.146 0.000 0.990 407 T CA -0.224 61.778 62.100 -0.163 0.000 0.976 407 T CB 0.976 69.773 68.868 -0.118 0.000 0.970 407 T HN 0.741 nan 8.240 nan 0.000 0.438 408 M N 4.989 124.544 119.600 -0.075 0.000 2.217 408 M HA 0.555 5.041 4.480 0.011 0.000 0.354 408 M C -1.344 174.911 176.300 -0.075 0.000 1.225 408 M CA 0.056 55.325 55.300 -0.052 0.000 1.137 408 M CB 0.201 32.805 32.600 0.006 0.000 1.576 408 M HN 0.574 nan 8.290 nan 0.000 0.461 409 I N 3.988 124.493 120.570 -0.109 0.000 2.647 409 I HA 0.398 4.574 4.170 0.011 0.000 0.295 409 I C -1.390 174.639 176.117 -0.148 0.000 1.078 409 I CA -0.818 60.426 61.300 -0.094 0.000 1.048 409 I CB 2.254 40.214 38.000 -0.067 0.000 1.239 409 I HN 0.694 nan 8.210 nan 0.000 0.421 410 C N 5.217 124.442 119.300 -0.124 0.000 2.383 410 C HA 0.345 4.812 4.460 0.011 0.000 0.330 410 C C 0.671 175.484 174.990 -0.295 0.000 1.168 410 C CA -0.604 58.295 59.018 -0.197 0.000 1.374 410 C CB 0.257 27.894 27.740 -0.172 0.000 2.014 410 C HN 0.907 nan 8.230 nan 0.000 0.439 411 D N 2.329 122.478 120.400 -0.417 0.000 2.339 411 D HA -0.027 4.619 4.640 0.011 0.000 0.217 411 D C 0.855 176.496 176.300 -1.098 0.000 1.050 411 D CA 0.243 53.716 54.000 -0.878 0.000 0.856 411 D CB -0.057 40.555 40.800 -0.313 0.000 0.922 411 D HN 0.553 nan 8.370 nan 0.000 0.518 412 S N 0.557 115.900 115.700 -0.596 0.000 2.945 412 S HA 0.080 4.556 4.470 0.011 0.000 0.227 412 S C 1.120 175.558 174.600 -0.269 0.000 1.353 412 S CA -0.775 57.213 58.200 -0.353 0.000 1.236 412 S CB -0.688 62.389 63.200 -0.206 0.000 1.069 412 S HN 0.180 nan 8.310 nan 0.000 0.509 413 H N 1.752 120.789 119.070 -0.054 0.000 2.375 413 H HA -0.083 4.479 4.556 0.011 0.000 0.289 413 H C 0.493 175.797 175.328 -0.040 0.000 1.121 413 H CA 1.791 57.811 56.048 -0.047 0.000 1.207 413 H CB -2.501 27.237 29.762 -0.040 0.000 1.355 413 H HN 0.693 nan 8.280 nan 0.000 0.486 421 T N -4.337 110.222 114.554 0.009 0.000 2.573 421 T HA 0.570 4.926 4.350 0.011 0.000 0.259 421 T C 0.205 174.913 174.700 0.013 0.000 0.886 421 T CA 0.454 62.561 62.100 0.011 0.000 1.110 421 T CB 0.782 69.658 68.868 0.013 0.000 1.421 421 T HN 0.170 nan 8.240 nan 0.000 0.523 422 T N 3.167 117.731 114.554 0.015 0.000 2.848 422 T HA 0.300 4.656 4.350 0.011 0.000 0.283 422 T C -1.372 173.343 174.700 0.025 0.000 0.919 422 T CA -0.909 61.201 62.100 0.016 0.000 1.071 422 T CB 0.390 69.266 68.868 0.013 0.000 0.912 422 T HN 0.505 nan 8.240 nan 0.000 0.570 423 P HA 0.085 nan 4.420 nan 0.000 0.229 423 P C 0.047 177.374 177.300 0.045 0.000 1.160 423 P CA 0.455 63.591 63.100 0.060 0.000 0.777 423 P CB 0.536 32.279 31.700 0.071 0.000 0.814 424 L N -0.794 120.429 121.223 0.000 0.000 2.333 424 L HA 0.521 4.867 4.340 0.011 0.000 0.263 424 L C 0.033 176.877 176.870 -0.043 0.000 1.014 424 L CA -0.968 53.835 54.840 -0.062 0.000 0.820 424 L CB 2.739 44.751 42.059 -0.079 0.000 1.352 424 L HN -0.188 nan 8.230 nan 0.000 0.421 425 E N 2.482 122.641 120.200 -0.069 0.000 2.248 425 E HA 0.472 4.829 4.350 0.011 0.000 0.267 425 E C -0.770 175.813 176.600 -0.028 0.000 0.877 425 E CA -0.505 55.875 56.400 -0.034 0.000 0.759 425 E CB 1.468 31.153 29.700 -0.026 0.000 1.182 425 E HN 0.678 nan 8.360 nan 0.000 0.418 426 M N 3.616 123.211 119.600 -0.008 0.000 2.465 426 M HA -0.172 4.314 4.480 0.011 0.000 0.203 426 M C -0.676 175.645 176.300 0.036 0.000 0.578 426 M CA 0.235 55.530 55.300 -0.008 0.000 0.539 426 M CB -1.124 31.464 32.600 -0.019 0.000 1.704 426 M HN 0.584 nan 8.290 nan 0.000 0.872 427 D N -0.395 120.047 120.400 0.069 0.000 2.249 427 D HA 0.063 4.710 4.640 0.011 0.000 0.205 427 D C 0.587 177.014 176.300 0.211 0.000 0.962 427 D CA 0.765 54.874 54.000 0.182 0.000 0.860 427 D CB 0.318 41.181 40.800 0.104 0.000 0.955 427 D HN 0.377 nan 8.370 nan 0.000 0.505 428 S N 1.417 117.147 115.700 0.051 0.000 2.457 428 S HA 0.317 4.793 4.470 0.011 0.000 0.289 428 S C -0.107 174.403 174.600 -0.149 0.000 1.163 428 S CA -0.672 57.534 58.200 0.010 0.000 1.078 428 S CB 1.687 64.897 63.200 0.017 0.000 0.987 428 S HN 0.009 nan 8.310 nan 0.000 0.482 429 Q N 3.029 122.692 119.800 -0.229 0.000 2.359 429 Q HA 0.486 4.832 4.340 0.011 0.000 0.274 429 Q C -2.663 173.268 176.000 -0.116 0.000 1.074 429 Q CA -2.148 53.472 55.803 -0.304 0.000 0.810 429 Q CB 1.979 30.271 28.738 -0.742 0.000 1.342 429 Q HN 0.343 nan 8.270 nan 0.000 0.427 430 P HA 0.382 nan 4.420 nan 0.000 0.279 430 P C -0.381 176.895 177.300 -0.040 0.000 1.282 430 P CA -0.422 62.632 63.100 -0.076 0.000 0.788 430 P CB 1.065 32.681 31.700 -0.138 0.000 1.139 431 I N -0.210 120.343 120.570 -0.029 0.000 2.404 431 I HA 0.235 4.412 4.170 0.011 0.000 0.293 431 I C -0.095 176.014 176.117 -0.014 0.000 0.992 431 I CA -1.001 60.334 61.300 0.059 0.000 1.149 431 I CB 0.907 38.970 38.000 0.105 0.000 1.315 431 I HN 0.202 nan 8.210 nan 0.000 0.446 432 Y N 7.533 127.877 120.300 0.072 0.000 2.496 432 Y HA 0.114 4.671 4.550 0.011 0.000 0.334 432 Y C -1.597 174.333 175.900 0.050 0.000 1.080 432 Y CA -1.439 56.694 58.100 0.054 0.000 1.355 432 Y CB 0.166 38.670 38.460 0.074 0.000 1.193 432 Y HN 0.456 nan 8.280 nan 0.000 0.523 433 P HA -0.222 nan 4.420 nan 0.000 0.214 433 P C 1.216 178.571 177.300 0.093 0.000 1.162 433 P CA 2.314 65.463 63.100 0.082 0.000 0.879 433 P CB 0.214 31.938 31.700 0.040 0.000 0.786 434 A N -1.025 121.856 122.820 0.103 0.000 2.125 434 A HA -0.126 4.201 4.320 0.011 0.000 0.219 434 A C 1.785 179.417 177.584 0.079 0.000 1.156 434 A CA 2.320 54.404 52.037 0.079 0.000 0.671 434 A CB -1.472 17.572 19.000 0.073 0.000 0.794 434 A HN 0.394 nan 8.150 nan 0.000 0.459 435 T N -5.560 109.061 114.554 0.112 0.000 3.009 435 T HA 0.352 4.709 4.350 0.011 0.000 0.267 435 T C 0.517 175.281 174.700 0.106 0.000 0.942 435 T CA 0.301 62.457 62.100 0.094 0.000 0.883 435 T CB -0.231 68.688 68.868 0.085 0.000 1.192 435 T HN 0.579 nan 8.240 nan 0.000 0.524 436 L N 2.440 123.747 121.223 0.139 0.000 3.717 436 L HA -0.159 4.187 4.340 0.011 0.000 0.414 436 L C 0.015 176.974 176.870 0.147 0.000 1.228 436 L CA 0.768 55.690 54.840 0.137 0.000 0.918 436 L CB -2.725 39.398 42.059 0.106 0.000 1.865 436 L HN 0.747 nan 8.230 nan 0.000 0.922 437 T N -2.716 111.962 114.554 0.206 0.000 2.950 437 T HA 0.853 5.210 4.350 0.011 0.000 0.288 437 T C 0.008 174.913 174.700 0.343 0.000 1.035 437 T CA -0.120 62.085 62.100 0.175 0.000 1.028 437 T CB 2.894 71.797 68.868 0.058 0.000 1.109 437 T HN 0.468 nan 8.240 nan 0.000 0.514 438 A N 1.510 124.492 122.820 0.268 0.000 2.385 438 A HA 0.566 4.892 4.320 0.011 0.000 0.290 438 A C -0.581 177.221 177.584 0.364 0.000 1.094 438 A CA -0.846 51.427 52.037 0.392 0.000 0.729 438 A CB 0.565 19.806 19.000 0.401 0.000 1.194 438 A HN 0.965 nan 8.150 nan 0.000 0.442 439 H N 1.686 120.877 119.070 0.202 0.000 2.527 439 H HA 0.382 4.945 4.556 0.011 0.000 0.321 439 H C -1.403 174.001 175.328 0.127 0.000 1.087 439 H CA 0.164 56.315 56.048 0.172 0.000 1.337 439 H CB 1.137 30.932 29.762 0.054 0.000 1.440 439 H HN 0.521 nan 8.280 nan 0.000 0.490 440 F N 4.332 124.367 119.950 0.142 0.000 2.366 440 F HA 0.211 4.744 4.527 0.011 0.000 0.366 440 F C -1.891 173.970 175.800 0.102 0.000 1.096 440 F CA -2.787 55.302 58.000 0.149 0.000 1.060 440 F CB 1.630 40.771 39.000 0.234 0.000 1.282 440 F HN 0.365 nan 8.300 nan 0.000 0.450 441 P HA 0.132 nan 4.420 nan 0.000 0.214 441 P C -0.157 177.190 177.300 0.077 0.000 1.807 441 P CA 0.098 63.268 63.100 0.117 0.000 0.921 441 P CB -0.010 31.734 31.700 0.073 0.000 1.835 442 L N 0.581 121.854 121.223 0.082 0.000 2.554 442 L HA -0.006 4.341 4.340 0.011 0.000 0.293 442 L C 1.060 177.785 176.870 -0.242 0.000 1.252 442 L CA 0.608 55.379 54.840 -0.116 0.000 0.862 442 L CB -0.103 41.785 42.059 -0.284 0.000 1.113 442 L HN 0.071 nan 8.230 nan 0.000 0.510 443 K N 2.989 123.214 120.400 -0.290 0.000 2.394 443 K HA 0.376 4.703 4.320 0.011 0.000 0.260 443 K C -1.185 175.243 176.600 -0.287 0.000 0.967 443 K CA -0.213 55.976 56.287 -0.162 0.000 0.855 443 K CB 0.600 33.075 32.500 -0.042 0.000 1.101 443 K HN 0.158 nan 8.250 nan 0.000 0.433 444 F N 6.107 126.119 119.950 0.104 0.000 2.405 444 F HA 0.253 4.786 4.527 0.011 0.000 0.358 444 F C 0.756 176.611 175.800 0.092 0.000 1.151 444 F CA -0.486 57.584 58.000 0.117 0.000 1.161 444 F CB 0.497 39.586 39.000 0.148 0.000 1.245 444 F HN 0.409 nan 8.300 nan 0.000 0.545 445 L N 2.929 124.247 121.223 0.158 0.000 2.591 445 L HA 0.387 4.734 4.340 0.011 0.000 0.228 445 L C 0.760 177.700 176.870 0.117 0.000 1.133 445 L CA 0.005 54.914 54.840 0.114 0.000 0.880 445 L CB -0.358 41.739 42.059 0.062 0.000 1.033 445 L HN 0.638 nan 8.230 nan 0.000 0.450 446 A N -0.617 122.296 122.820 0.153 0.000 2.589 446 A HA 0.657 4.984 4.320 0.011 0.000 0.296 446 A C -0.111 177.545 177.584 0.119 0.000 1.062 446 A CA -0.150 51.955 52.037 0.113 0.000 0.686 446 A CB 0.643 19.691 19.000 0.079 0.000 1.282 446 A HN 0.059 nan 8.150 nan 0.000 0.404 447 G N -0.301 108.547 108.800 0.079 0.000 2.634 447 G HA2 0.448 4.415 3.960 0.011 0.000 0.255 447 G HA3 0.448 4.415 3.960 0.011 0.000 0.255 447 G C 0.452 175.370 174.900 0.029 0.000 1.205 447 G CA 0.611 45.745 45.100 0.057 0.000 0.884 447 G HN 0.823 nan 8.290 nan 0.000 0.549 448 T N -0.508 114.043 114.554 -0.005 0.000 3.054 448 T HA 0.210 4.566 4.350 0.011 0.000 0.255 448 T C 0.804 175.472 174.700 -0.053 0.000 1.035 448 T CA -0.247 61.824 62.100 -0.047 0.000 0.941 448 T CB 0.065 68.869 68.868 -0.108 0.000 1.026 448 T HN 0.670 nan 8.240 nan 0.000 0.533 449 R N 1.952 122.432 120.500 -0.033 0.000 3.246 449 R HA -0.131 4.215 4.340 0.011 0.000 0.260 449 R C -0.442 175.829 176.300 -0.049 0.000 1.034 449 R CA 0.207 56.288 56.100 -0.032 0.000 0.691 449 R CB -1.998 28.284 30.300 -0.030 0.000 1.186 449 R HN 0.407 nan 8.270 nan 0.000 0.416 450 K N -2.092 118.274 120.400 -0.056 0.000 3.071 450 K HA -0.254 4.073 4.320 0.011 0.000 0.262 450 K C -0.604 175.936 176.600 -0.101 0.000 0.977 450 K CA 1.317 57.559 56.287 -0.075 0.000 0.721 450 K CB -1.483 30.986 32.500 -0.052 0.000 1.293 450 K HN 0.507 nan 8.250 nan 0.000 0.475 451 C N 0.305 119.531 119.300 -0.123 0.000 2.408 451 C HA 0.349 4.815 4.460 0.011 0.000 0.321 451 C C 1.023 175.890 174.990 -0.206 0.000 1.245 451 C CA -0.831 58.096 59.018 -0.151 0.000 1.523 451 C CB 1.716 29.371 27.740 -0.141 0.000 2.178 451 C HN 0.422 nan 8.230 nan 0.000 0.488 452 S N 0.948 116.518 115.700 -0.216 0.000 2.569 452 S HA 0.437 4.914 4.470 0.011 0.000 0.274 452 S C -0.059 174.328 174.600 -0.355 0.000 1.353 452 S CA -0.153 57.886 58.200 -0.268 0.000 1.023 452 S CB 0.534 63.605 63.200 -0.214 0.000 0.876 452 S HN 0.606 nan 8.310 nan 0.000 0.540 453 V N 2.212 121.802 119.914 -0.540 0.000 3.188 453 V HA 0.540 4.666 4.120 0.011 0.000 0.305 453 V C -1.284 174.375 176.094 -0.724 0.000 1.232 453 V CA -0.862 61.043 62.300 -0.659 0.000 1.043 453 V CB 2.750 34.054 31.823 -0.865 0.000 1.068 453 V HN 0.979 nan 8.190 nan 0.000 0.439 454 N N 1.514 119.941 118.700 -0.454 0.000 2.329 454 N HA 0.703 5.449 4.740 0.011 0.000 0.282 454 N C -1.603 173.850 175.510 -0.094 0.000 1.198 454 N CA -0.678 52.242 53.050 -0.217 0.000 0.790 454 N CB 2.041 40.456 38.487 -0.120 0.000 1.579 454 N HN 0.470 nan 8.380 nan 0.000 0.475 455 L N 0.978 122.209 121.223 0.013 0.000 2.334 455 L HA 0.569 4.915 4.340 0.011 0.000 0.275 455 L C -0.167 176.618 176.870 -0.141 0.000 1.036 455 L CA -0.672 54.123 54.840 -0.075 0.000 0.807 455 L CB 1.228 43.263 42.059 -0.040 0.000 1.231 455 L HN 0.322 nan 8.230 nan 0.000 0.438 456 K N 2.493 122.694 120.400 -0.331 0.000 2.443 456 K HA 0.523 4.849 4.320 0.011 0.000 0.252 456 K C -1.451 174.870 176.600 -0.465 0.000 0.933 456 K CA -0.490 55.666 56.287 -0.219 0.000 0.792 456 K CB 2.302 34.738 32.500 -0.106 0.000 1.185 456 K HN 0.198 nan 8.250 nan 0.000 0.425 457 F N -0.082 119.838 119.950 -0.050 0.000 2.492 457 F HA 0.682 5.215 4.527 0.011 0.000 0.327 457 F C 0.900 176.697 175.800 -0.004 0.000 1.079 457 F CA -0.549 57.415 58.000 -0.060 0.000 0.967 457 F CB 2.346 41.264 39.000 -0.138 0.000 1.169 457 F HN 0.560 nan 8.300 nan 0.000 0.472 458 G N 0.252 109.158 108.800 0.177 0.000 2.698 458 G HA2 0.648 4.615 3.960 0.011 0.000 0.293 458 G HA3 0.648 4.615 3.960 0.011 0.000 0.293 458 G C -1.992 172.988 174.900 0.135 0.000 1.437 458 G CA -0.844 44.330 45.100 0.123 0.000 0.852 458 G HN 0.904 nan 8.290 nan 0.000 0.499 459 V N -1.797 118.177 119.914 0.099 0.000 3.147 459 V HA 0.699 4.826 4.120 0.011 0.000 0.306 459 V C -1.184 174.945 176.094 0.058 0.000 1.209 459 V CA -1.546 60.812 62.300 0.096 0.000 1.023 459 V CB 2.156 34.047 31.823 0.113 0.000 1.059 459 V HN 0.606 nan 8.190 nan 0.000 0.435 460 N N 1.802 120.538 118.700 0.060 0.000 2.426 460 N HA 0.676 5.423 4.740 0.011 0.000 0.275 460 N C -1.173 174.368 175.510 0.051 0.000 1.019 460 N CA -0.119 52.957 53.050 0.042 0.000 0.941 460 N CB 1.799 40.312 38.487 0.045 0.000 1.123 460 N HN 0.649 nan 8.380 nan 0.000 0.486 461 I N 1.369 121.949 120.570 0.016 0.000 2.404 461 I HA 0.310 4.486 4.170 0.011 0.000 0.293 461 I C 0.576 176.722 176.117 0.049 0.000 0.992 461 I CA -0.589 60.722 61.300 0.019 0.000 1.149 461 I CB 1.444 39.332 38.000 -0.187 0.000 1.315 461 I HN 0.251 nan 8.210 nan 0.000 0.446 462 R N 4.195 124.775 120.500 0.134 0.000 2.265 462 R HA 0.348 4.695 4.340 0.011 0.000 0.328 462 R C -0.426 175.958 176.300 0.140 0.000 0.969 462 R CA -0.563 55.608 56.100 0.120 0.000 0.832 462 R CB 0.678 31.061 30.300 0.138 0.000 1.139 462 R HN 0.674 nan 8.270 nan 0.000 0.457 463 D N 2.408 122.859 120.400 0.085 0.000 2.319 463 D HA -0.126 4.521 4.640 0.011 0.000 0.235 463 D C 0.809 177.151 176.300 0.071 0.000 1.304 463 D CA 0.004 54.052 54.000 0.080 0.000 0.894 463 D CB 0.742 41.566 40.800 0.039 0.000 1.183 463 D HN 0.453 nan 8.370 nan 0.000 0.472 464 L N 0.870 122.120 121.223 0.045 0.000 2.554 464 L HA 0.135 4.481 4.340 0.011 0.000 0.226 464 L C 0.548 177.433 176.870 0.024 0.000 1.137 464 L CA 1.116 55.963 54.840 0.012 0.000 0.863 464 L CB -0.106 41.946 42.059 -0.012 0.000 0.985 464 L HN 0.365 nan 8.230 nan 0.000 0.451 465 D N -0.925 119.492 120.400 0.029 0.000 2.424 465 D HA 0.096 4.742 4.640 0.011 0.000 0.220 465 D C 0.196 176.514 176.300 0.029 0.000 1.150 465 D CA -0.034 53.981 54.000 0.024 0.000 0.831 465 D CB 0.225 41.035 40.800 0.018 0.000 0.981 465 D HN 0.118 nan 8.370 nan 0.000 0.500 466 N N -0.489 118.236 118.700 0.041 0.000 2.782 466 N HA -0.156 4.590 4.740 0.011 0.000 0.251 466 N C -0.739 174.792 175.510 0.036 0.000 1.101 466 N CA 0.345 53.422 53.050 0.044 0.000 0.764 466 N CB -1.051 37.458 38.487 0.037 0.000 1.122 466 N HN 0.030 nan 8.380 nan 0.000 0.561 467 V N 0.860 120.793 119.914 0.031 0.000 2.432 467 V HA 0.276 4.403 4.120 0.011 0.000 0.271 467 V C 0.736 176.843 176.094 0.022 0.000 1.046 467 V CA -0.115 62.198 62.300 0.021 0.000 0.945 467 V CB 1.509 33.340 31.823 0.013 0.000 0.992 467 V HN 0.131 nan 8.190 nan 0.000 0.471 468 T N 4.231 118.796 114.554 0.019 0.000 2.744 468 T HA 0.437 4.794 4.350 0.011 0.000 0.291 468 T C 0.137 174.839 174.700 0.003 0.000 0.957 468 T CA -0.213 61.898 62.100 0.018 0.000 1.002 468 T CB 0.877 69.759 68.868 0.024 0.000 0.919 468 T HN 0.722 nan 8.240 nan 0.000 0.468 469 T N 2.791 117.339 114.554 -0.010 0.000 2.863 469 T HA 0.464 4.820 4.350 0.011 0.000 0.285 469 T C -0.007 174.679 174.700 -0.024 0.000 1.009 469 T CA -0.608 61.478 62.100 -0.023 0.000 0.989 469 T CB 1.534 70.374 68.868 -0.047 0.000 1.004 469 T HN 0.444 nan 8.240 nan 0.000 0.455 470 T N 2.704 117.249 114.554 -0.014 0.000 2.744 470 T HA 0.484 4.840 4.350 0.011 0.000 0.291 470 T C -0.052 174.640 174.700 -0.013 0.000 0.957 470 T CA -0.415 61.682 62.100 -0.005 0.000 1.002 470 T CB 0.671 69.543 68.868 0.007 0.000 0.919 470 T HN 0.299 nan 8.240 nan 0.000 0.468 471 V N 4.632 124.536 119.914 -0.017 0.000 2.427 471 V HA 0.425 4.552 4.120 0.011 0.000 0.286 471 V C 0.220 176.326 176.094 0.019 0.000 1.034 471 V CA -0.630 61.659 62.300 -0.019 0.000 0.893 471 V CB 1.525 33.314 31.823 -0.057 0.000 0.982 471 V HN 0.849 nan 8.190 nan 0.000 0.452 472 E N 1.828 122.043 120.200 0.026 0.000 2.339 472 E HA 0.617 4.974 4.350 0.011 0.000 0.262 472 E C -0.772 175.867 176.600 0.065 0.000 0.934 472 E CA -0.700 55.732 56.400 0.053 0.000 0.802 472 E CB 2.253 31.977 29.700 0.040 0.000 1.275 472 E HN 0.730 nan 8.360 nan 0.000 0.427 473 S N 0.241 116.002 115.700 0.102 0.000 2.690 473 S HA 0.337 4.813 4.470 0.011 0.000 0.291 473 S C -0.153 174.505 174.600 0.097 0.000 1.138 473 S CA -0.989 57.277 58.200 0.110 0.000 1.013 473 S CB 1.137 64.446 63.200 0.180 0.000 1.053 473 S HN 0.325 nan 8.310 nan 0.000 0.539 474 D N 1.004 121.455 120.400 0.086 0.000 2.371 474 D HA 0.447 5.094 4.640 0.011 0.000 0.242 474 D C 0.543 176.897 176.300 0.089 0.000 1.218 474 D CA 0.078 54.121 54.000 0.072 0.000 0.945 474 D CB 0.621 41.459 40.800 0.064 0.000 1.137 474 D HN 0.853 nan 8.370 nan 0.000 0.464 475 A N 0.641 123.498 122.820 0.063 0.000 2.445 475 A HA 0.342 4.668 4.320 0.011 0.000 0.242 475 A C 0.802 178.442 177.584 0.094 0.000 1.075 475 A CA -0.283 51.790 52.037 0.059 0.000 0.777 475 A CB 0.059 19.069 19.000 0.016 0.000 1.013 475 A HN 0.524 nan 8.150 nan 0.000 0.493 476 S N 2.343 118.119 115.700 0.127 0.000 2.640 476 S HA 0.225 4.701 4.470 0.011 0.000 0.262 476 S C 0.286 174.964 174.600 0.130 0.000 1.232 476 S CA -0.754 57.558 58.200 0.187 0.000 0.988 476 S CB 0.026 63.404 63.200 0.298 0.000 1.034 476 S HN 0.712 nan 8.310 nan 0.000 0.569 477 N N 2.676 121.491 118.700 0.192 0.000 2.415 477 N HA 0.337 5.083 4.740 0.011 0.000 0.248 477 N C -2.236 173.340 175.510 0.110 0.000 1.271 477 N CA -1.327 51.808 53.050 0.142 0.000 0.913 477 N CB -0.306 38.283 38.487 0.170 0.000 1.129 477 N HN 0.521 nan 8.380 nan 0.000 0.444 478 P HA 0.241 nan 4.420 nan 0.000 0.273 478 P C -0.866 176.498 177.300 0.106 0.000 1.250 478 P CA 0.004 63.089 63.100 -0.025 0.000 0.793 478 P CB 0.473 32.140 31.700 -0.056 0.000 1.011 479 F N -2.959 116.871 119.950 -0.201 0.000 2.799 479 F HA 0.601 5.134 4.527 0.011 0.000 0.316 479 F C -2.288 173.413 175.800 -0.164 0.000 1.155 479 F CA -1.125 56.778 58.000 -0.161 0.000 0.916 479 F CB 0.384 39.274 39.000 -0.183 0.000 1.294 479 F HN 0.110 nan 8.300 nan 0.000 0.447 480 V N 1.624 121.534 119.914 -0.007 0.000 2.876 480 V HA 0.728 4.854 4.120 0.011 0.000 0.312 480 V C -1.093 175.011 176.094 0.017 0.000 1.085 480 V CA -0.978 61.251 62.300 -0.119 0.000 0.945 480 V CB 2.120 33.867 31.823 -0.127 0.000 1.017 480 V HN 0.802 nan 8.190 nan 0.000 0.428 481 V N 5.103 125.012 119.914 -0.008 0.000 2.357 481 V HA 0.536 4.662 4.120 0.011 0.000 0.284 481 V C -0.064 176.050 176.094 0.033 0.000 1.018 481 V CA -0.402 61.923 62.300 0.042 0.000 0.841 481 V CB 1.308 33.196 31.823 0.109 0.000 0.991 481 V HN 0.770 nan 8.190 nan 0.000 0.437 482 I N 2.165 122.765 120.570 0.051 0.000 2.793 482 I HA 0.698 4.874 4.170 0.011 0.000 0.313 482 I C 0.914 177.073 176.117 0.071 0.000 0.998 482 I CA -0.349 60.984 61.300 0.055 0.000 1.140 482 I CB 2.311 40.357 38.000 0.075 0.000 1.327 482 I HN 0.610 nan 8.210 nan 0.000 0.491 483 T N -1.460 113.129 114.554 0.058 0.000 3.040 483 T HA 0.301 4.657 4.350 0.011 0.000 0.266 483 T C 0.267 174.996 174.700 0.048 0.000 1.005 483 T CA -0.211 61.923 62.100 0.057 0.000 0.906 483 T CB -0.376 68.518 68.868 0.044 0.000 1.082 483 T HN 0.705 nan 8.240 nan 0.000 0.531 484 N N 0.634 119.360 118.700 0.043 0.000 2.504 484 N HA 0.162 4.909 4.740 0.011 0.000 0.268 484 N C -0.264 175.246 175.510 -0.001 0.000 1.184 484 N CA -0.492 52.568 53.050 0.017 0.000 0.875 484 N CB 2.022 40.509 38.487 -0.000 0.000 1.630 484 N HN 0.102 nan 8.380 nan 0.000 0.486 485 E N 0.731 120.888 120.200 -0.073 0.000 2.510 485 E HA -0.069 4.288 4.350 0.011 0.000 0.202 485 E C 0.839 177.270 176.600 -0.281 0.000 1.072 485 E CA 0.608 56.845 56.400 -0.273 0.000 0.883 485 E CB -0.166 29.216 29.700 -0.530 0.000 0.818 485 E HN 0.481 nan 8.360 nan 0.000 0.548 486 C N 0.397 119.626 119.300 -0.118 0.000 2.485 486 C HA -0.024 4.443 4.460 0.011 0.000 0.277 486 C C 2.231 177.221 174.990 0.000 0.000 1.376 486 C CA 0.224 59.197 59.018 -0.075 0.000 1.759 486 C CB -0.461 27.250 27.740 -0.048 0.000 1.970 486 C HN 0.471 nan 8.230 nan 0.000 0.509 487 Q N -1.171 118.649 119.800 0.034 0.000 2.398 487 Q HA -0.092 4.254 4.340 0.011 0.000 0.204 487 Q C 1.711 177.775 176.000 0.107 0.000 0.932 487 Q CA 0.399 56.237 55.803 0.058 0.000 0.916 487 Q CB -0.187 28.571 28.738 0.033 0.000 1.024 487 Q HN 0.771 nan 8.270 nan 0.000 0.504 488 W N 2.943 124.270 121.300 0.045 0.000 2.276 488 W HA -0.335 4.331 4.660 0.011 0.000 0.307 488 W C 1.841 178.491 176.519 0.219 0.000 1.240 488 W CA 2.344 59.784 57.345 0.158 0.000 1.249 488 W CB 0.070 29.714 29.460 0.307 0.000 1.140 488 W HN 0.247 nan 8.180 nan 0.000 0.519 489 E N -0.952 119.431 120.200 0.304 0.000 1.999 489 E HA -0.145 4.212 4.350 0.011 0.000 0.194 489 E C 2.507 179.253 176.600 0.244 0.000 0.995 489 E CA 1.695 58.297 56.400 0.338 0.000 0.825 489 E CB -1.104 28.791 29.700 0.324 0.000 0.777 489 E HN 0.212 nan 8.360 nan 0.000 0.459 490 G N 0.136 109.047 108.800 0.184 0.000 2.545 490 G HA2 -0.340 3.626 3.960 0.011 0.000 0.222 490 G HA3 -0.340 3.626 3.960 0.011 0.000 0.222 490 G C 1.738 176.598 174.900 -0.068 0.000 1.126 490 G CA 1.352 46.506 45.100 0.089 0.000 0.754 490 G HN 0.306 nan 8.290 nan 0.000 0.583 491 S N 0.939 116.563 115.700 -0.127 0.000 2.345 491 S HA 0.078 4.555 4.470 0.011 0.000 0.220 491 S C 2.848 177.257 174.600 -0.319 0.000 1.031 491 S CA 1.164 59.244 58.200 -0.201 0.000 0.996 491 S CB -0.540 62.548 63.200 -0.186 0.000 0.882 491 S HN 0.628 nan 8.310 nan 0.000 0.445 492 A N 1.561 124.072 122.820 -0.515 0.000 1.908 492 A HA -0.011 4.316 4.320 0.011 0.000 0.218 492 A C 2.285 179.472 177.584 -0.663 0.000 1.181 492 A CA 1.916 53.572 52.037 -0.635 0.000 0.627 492 A CB -1.449 16.802 19.000 -1.247 0.000 0.818 492 A HN 0.527 nan 8.150 nan 0.000 0.445 493 G N -0.732 107.511 108.800 -0.928 0.000 2.404 493 G HA2 -0.082 3.884 3.960 0.011 0.000 0.215 493 G HA3 -0.082 3.884 3.960 0.011 0.000 0.215 493 G C 1.522 176.078 174.900 -0.573 0.000 1.174 493 G CA 1.129 45.321 45.100 -1.513 0.000 0.780 493 G HN 0.310 nan 8.290 nan 0.000 0.537 494 V N 0.742 120.435 119.914 -0.369 0.000 2.332 494 V HA -0.168 3.958 4.120 0.011 0.000 0.248 494 V C 2.727 178.683 176.094 -0.230 0.000 1.055 494 V CA 1.773 63.933 62.300 -0.234 0.000 1.038 494 V CB -0.457 31.260 31.823 -0.177 0.000 0.651 494 V HN 0.344 nan 8.190 nan 0.000 0.450 495 L N -0.394 120.696 121.223 -0.221 0.000 2.017 495 L HA -0.122 4.224 4.340 0.011 0.000 0.208 495 L C 2.181 178.981 176.870 -0.117 0.000 1.073 495 L CA 1.959 56.726 54.840 -0.122 0.000 0.745 495 L CB -0.702 41.323 42.059 -0.057 0.000 0.894 495 L HN 0.320 nan 8.230 nan 0.000 0.432 496 L N -0.275 120.804 121.223 -0.241 0.000 2.017 496 L HA -0.201 4.145 4.340 0.011 0.000 0.208 496 L C 2.526 179.172 176.870 -0.373 0.000 1.073 496 L CA 1.961 56.549 54.840 -0.420 0.000 0.745 496 L CB -0.931 40.960 42.059 -0.280 0.000 0.894 496 L HN 0.329 nan 8.230 nan 0.000 0.432 497 K N -0.347 119.780 120.400 -0.456 0.000 2.032 497 K HA -0.284 4.042 4.320 0.011 0.000 0.209 497 K C 2.321 178.778 176.600 -0.238 0.000 1.048 497 K CA 2.011 57.908 56.287 -0.650 0.000 0.927 497 K CB -0.117 31.969 32.500 -0.689 0.000 0.712 497 K HN 0.326 nan 8.250 nan 0.000 0.441 498 K N 0.821 121.102 120.400 -0.199 0.000 2.026 498 K HA -0.192 4.134 4.320 0.011 0.000 0.208 498 K C 1.987 178.537 176.600 -0.083 0.000 1.048 498 K CA 2.028 58.244 56.287 -0.118 0.000 0.929 498 K CB -0.191 32.237 32.500 -0.121 0.000 0.713 498 K HN 0.144 nan 8.250 nan 0.000 0.439 499 D N -0.256 120.088 120.400 -0.093 0.000 2.144 499 D HA -0.120 4.527 4.640 0.011 0.000 0.200 499 D C 1.675 177.913 176.300 -0.102 0.000 0.978 499 D CA 1.228 55.199 54.000 -0.049 0.000 0.833 499 D CB 0.089 40.921 40.800 0.054 0.000 0.961 499 D HN 0.359 nan 8.370 nan 0.000 0.470 500 A N -0.208 122.488 122.820 -0.207 0.000 1.855 500 A HA -0.112 4.214 4.320 0.011 0.000 0.215 500 A C 2.026 179.375 177.584 -0.392 0.000 1.191 500 A CA 1.129 52.973 52.037 -0.322 0.000 0.613 500 A CB -0.855 17.893 19.000 -0.421 0.000 0.829 500 A HN 0.253 nan 8.150 nan 0.000 0.442 501 F N -1.490 118.370 119.950 -0.150 0.000 2.243 501 F HA 0.161 4.694 4.527 0.011 0.000 0.287 501 F C 0.473 176.213 175.800 -0.101 0.000 1.067 501 F CA 0.695 58.617 58.000 -0.129 0.000 1.304 501 F CB 0.147 39.035 39.000 -0.186 0.000 1.087 501 F HN 0.195 nan 8.300 nan 0.000 0.513 502 D N 0.761 121.213 120.400 0.087 0.000 4.044 502 D HA -0.136 4.510 4.640 0.011 0.000 0.242 502 D C 0.981 177.293 176.300 0.020 0.000 1.076 502 D CA 0.841 54.854 54.000 0.021 0.000 1.171 502 D CB -0.983 39.821 40.800 0.007 0.000 0.866 502 D HN 0.668 nan 8.370 nan 0.000 0.413 503 G N 2.403 111.198 108.800 -0.009 0.000 2.269 503 G HA2 -0.328 3.639 3.960 0.011 0.000 0.277 503 G HA3 -0.328 3.639 3.960 0.011 0.000 0.277 503 G C 0.307 175.197 174.900 -0.016 0.000 1.008 503 G CA 1.231 46.316 45.100 -0.025 0.000 0.774 503 G HN 0.639 nan 8.290 nan 0.000 0.511 504 Q N -1.574 118.233 119.800 0.012 0.000 2.351 504 Q HA 0.643 4.989 4.340 0.011 0.000 0.273 504 Q C 1.193 177.156 176.000 -0.062 0.000 1.077 504 Q CA -0.939 54.877 55.803 0.021 0.000 0.843 504 Q CB 1.588 30.381 28.738 0.091 0.000 1.367 504 Q HN 0.187 nan 8.270 nan 0.000 0.449 505 L N -0.072 121.098 121.223 -0.088 0.000 2.298 505 L HA 0.162 4.508 4.340 0.011 0.000 0.209 505 L C 0.133 176.851 176.870 -0.253 0.000 1.084 505 L CA 0.909 55.581 54.840 -0.281 0.000 0.816 505 L CB 0.410 42.382 42.059 -0.146 0.000 0.967 505 L HN 0.549 nan 8.230 nan 0.000 0.460 506 E N 1.120 121.354 120.200 0.055 0.000 2.234 506 E HA 0.548 4.905 4.350 0.011 0.000 0.266 506 E C -0.992 175.738 176.600 0.217 0.000 0.877 506 E CA -0.442 56.073 56.400 0.191 0.000 0.758 506 E CB 2.882 32.694 29.700 0.186 0.000 1.170 506 E HN 0.104 nan 8.360 nan 0.000 0.415 507 I N -1.653 119.049 120.570 0.219 0.000 3.042 507 I HA 0.547 4.724 4.170 0.011 0.000 0.310 507 I C 0.350 176.493 176.117 0.043 0.000 1.117 507 I CA -1.012 60.319 61.300 0.053 0.000 1.003 507 I CB 2.012 39.914 38.000 -0.163 0.000 1.228 507 I HN 0.443 nan 8.210 nan 0.000 0.443 508 T N -0.550 114.018 114.554 0.023 0.000 2.802 508 T HA 0.009 4.365 4.350 0.011 0.000 0.305 508 T C 0.806 175.564 174.700 0.096 0.000 1.053 508 T CA -0.215 61.923 62.100 0.064 0.000 1.058 508 T CB 1.071 69.962 68.868 0.039 0.000 0.988 508 T HN 0.954 nan 8.240 nan 0.000 0.539 509 W N 1.323 122.592 121.300 -0.051 0.000 2.379 509 W HA -0.089 4.577 4.660 0.010 0.000 0.307 509 W C 2.184 178.679 176.519 -0.039 0.000 1.200 509 W CA 1.053 58.364 57.345 -0.057 0.000 1.297 509 W CB -0.743 28.677 29.460 -0.066 0.000 1.140 509 W HN 0.906 nan 8.180 nan 0.000 0.507 510 A N 0.978 123.719 122.820 -0.132 0.000 1.883 510 A HA -0.358 3.969 4.320 0.011 0.000 0.217 510 A C 1.858 179.275 177.584 -0.278 0.000 1.186 510 A CA 2.488 54.365 52.037 -0.268 0.000 0.624 510 A CB -1.367 17.573 19.000 -0.101 0.000 0.822 510 A HN 0.531 nan 8.150 nan 0.000 0.444 511 Q N -1.057 118.641 119.800 -0.170 0.000 2.061 511 Q HA -0.207 4.139 4.340 0.011 0.000 0.204 511 Q C 1.719 177.583 176.000 -0.226 0.000 0.984 511 Q CA 2.366 58.073 55.803 -0.160 0.000 0.846 511 Q CB -0.601 28.071 28.738 -0.111 0.000 0.902 511 Q HN 0.613 nan 8.270 nan 0.000 0.421 512 F N 1.326 121.020 119.950 -0.426 0.000 2.031 512 F HA -0.152 4.382 4.527 0.010 0.000 0.295 512 F C 1.918 177.400 175.800 -0.531 0.000 1.133 512 F CA 1.989 59.675 58.000 -0.525 0.000 1.188 512 F CB -0.727 37.928 39.000 -0.574 0.000 0.974 512 F HN 0.281 nan 8.300 nan 0.000 0.473 513 I N -0.936 118.923 120.570 -1.185 0.000 2.361 513 I HA -0.240 3.936 4.170 0.011 0.000 0.251 513 I C 1.939 177.687 176.117 -0.614 0.000 1.133 513 I CA 1.565 62.176 61.300 -1.148 0.000 1.413 513 I CB -1.070 36.242 38.000 -1.147 0.000 1.073 513 I HN 0.129 nan 8.210 nan 0.000 0.424 514 N N 1.426 119.862 118.700 -0.439 0.000 2.205 514 N HA -0.131 4.615 4.740 0.011 0.000 0.186 514 N C 1.844 177.308 175.510 -0.077 0.000 1.015 514 N CA 2.068 54.991 53.050 -0.211 0.000 0.862 514 N CB -0.510 37.872 38.487 -0.175 0.000 0.986 514 N HN 0.492 nan 8.380 nan 0.000 0.429 515 T N 1.302 115.756 114.554 -0.168 0.000 2.851 515 T HA -0.034 4.323 4.350 0.011 0.000 0.262 515 T C 1.978 176.646 174.700 -0.053 0.000 1.043 515 T CA 0.324 62.391 62.100 -0.055 0.000 1.140 515 T CB -0.254 68.504 68.868 -0.184 0.000 0.872 515 T HN 0.082 nan 8.240 nan 0.000 0.446 516 L N 1.501 122.543 121.223 -0.302 0.000 2.017 516 L HA -0.072 4.275 4.340 0.011 0.000 0.208 516 L C 2.533 179.466 176.870 0.105 0.000 1.073 516 L CA 1.878 56.625 54.840 -0.154 0.000 0.745 516 L CB -0.866 40.901 42.059 -0.486 0.000 0.894 516 L HN 0.099 nan 8.230 nan 0.000 0.432 517 Q N 0.176 119.974 119.800 -0.003 0.000 2.077 517 Q HA -0.291 4.055 4.340 0.011 0.000 0.206 517 Q C 2.493 178.646 176.000 0.256 0.000 0.989 517 Q CA 2.409 58.291 55.803 0.131 0.000 0.853 517 Q CB -0.427 28.333 28.738 0.036 0.000 0.907 517 Q HN 0.557 nan 8.270 nan 0.000 0.418 518 R N -1.256 119.383 120.500 0.232 0.000 2.083 518 R HA -0.189 4.157 4.340 0.011 0.000 0.237 518 R C 2.203 178.629 176.300 0.210 0.000 1.137 518 R CA 1.872 58.107 56.100 0.225 0.000 0.951 518 R CB -0.402 30.020 30.300 0.204 0.000 0.851 518 R HN 0.559 nan 8.270 nan 0.000 0.434 519 H N -1.349 117.807 119.070 0.144 0.000 2.428 519 H HA -0.119 4.443 4.556 0.011 0.000 0.296 519 H C 1.895 177.388 175.328 0.274 0.000 1.062 519 H CA 1.287 57.446 56.048 0.185 0.000 1.350 519 H CB -0.083 29.792 29.762 0.188 0.000 1.403 519 H HN 0.245 nan 8.280 nan 0.000 0.533 520 F N 1.842 121.990 119.950 0.330 0.000 2.134 520 F HA -0.180 4.353 4.527 0.010 0.000 0.299 520 F C 2.155 178.085 175.800 0.218 0.000 1.097 520 F CA 1.023 59.203 58.000 0.300 0.000 1.264 520 F CB -0.375 38.801 39.000 0.293 0.000 1.001 520 F HN -0.032 nan 8.300 nan 0.000 0.479 521 L N -0.396 120.978 121.223 0.251 0.000 2.156 521 L HA -0.173 4.174 4.340 0.011 0.000 0.208 521 L C 2.351 179.237 176.870 0.027 0.000 1.095 521 L CA 0.931 55.852 54.840 0.136 0.000 0.770 521 L CB -0.597 41.576 42.059 0.190 0.000 0.914 521 L HN 0.178 nan 8.230 nan 0.000 0.439 522 I N -0.111 120.484 120.570 0.041 0.000 2.353 522 I HA -0.197 3.980 4.170 0.011 0.000 0.248 522 I C 2.791 178.917 176.117 0.015 0.000 1.119 522 I CA 0.871 62.179 61.300 0.013 0.000 1.417 522 I CB -0.338 37.656 38.000 -0.010 0.000 1.078 522 I HN 0.175 nan 8.210 nan 0.000 0.421 523 A N 0.989 123.827 122.820 0.031 0.000 1.858 523 A HA -0.211 4.116 4.320 0.011 0.000 0.216 523 A C 2.288 179.695 177.584 -0.296 0.000 1.190 523 A CA 2.334 54.349 52.037 -0.036 0.000 0.617 523 A CB -1.248 17.763 19.000 0.018 0.000 0.827 523 A HN 0.480 nan 8.150 nan 0.000 0.443 524 T N -2.313 112.030 114.554 -0.351 0.000 3.215 524 T HA 0.134 4.491 4.350 0.011 0.000 0.254 524 T C 0.445 175.058 174.700 -0.144 0.000 1.149 524 T CA 0.610 62.530 62.100 -0.299 0.000 1.042 524 T CB -0.687 67.989 68.868 -0.319 0.000 0.966 524 T HN 0.535 nan 8.240 nan 0.000 0.534 525 K N 1.033 121.362 120.400 -0.118 0.000 3.071 525 K HA -0.212 4.115 4.320 0.011 0.000 0.262 525 K C -0.088 176.502 176.600 -0.016 0.000 0.977 525 K CA 0.446 56.697 56.287 -0.062 0.000 0.721 525 K CB -1.563 30.891 32.500 -0.077 0.000 1.293 525 K HN 0.665 nan 8.250 nan 0.000 0.475 526 Q N 0.434 120.241 119.800 0.011 0.000 2.193 526 Q HA 0.191 4.537 4.340 0.011 0.000 0.246 526 Q C -0.292 175.740 176.000 0.052 0.000 0.959 526 Q CA -0.869 54.966 55.803 0.054 0.000 0.904 526 Q CB 1.026 29.831 28.738 0.111 0.000 1.238 526 Q HN 0.129 nan 8.270 nan 0.000 0.469 527 D N 0.679 121.113 120.400 0.056 0.000 2.383 527 D HA 0.055 4.701 4.640 0.011 0.000 0.252 527 D C -1.871 174.467 176.300 0.065 0.000 1.166 527 D CA -1.535 52.494 54.000 0.048 0.000 0.879 527 D CB 1.127 41.952 40.800 0.040 0.000 1.164 527 D HN 0.129 nan 8.370 nan 0.000 0.462 528 P HA -0.162 nan 4.420 nan 0.000 0.216 528 P C 1.052 178.399 177.300 0.079 0.000 1.150 528 P CA 0.660 63.806 63.100 0.077 0.000 0.837 528 P CB 0.281 32.019 31.700 0.064 0.000 0.786 529 V N -1.058 118.890 119.914 0.058 0.000 2.426 529 V HA 0.003 4.130 4.120 0.011 0.000 0.242 529 V C 1.109 177.228 176.094 0.042 0.000 1.036 529 V CA 1.260 63.587 62.300 0.045 0.000 1.044 529 V CB -0.703 31.137 31.823 0.029 0.000 0.688 529 V HN -0.006 nan 8.190 nan 0.000 0.462 530 R N 0.830 121.354 120.500 0.041 0.000 2.664 530 R HA 0.364 4.711 4.340 0.011 0.000 0.281 530 R C -2.787 173.544 176.300 0.053 0.000 1.383 530 R CA -1.487 54.636 56.100 0.038 0.000 1.563 530 R CB 0.722 31.036 30.300 0.024 0.000 1.131 530 R HN 0.357 nan 8.270 nan 0.000 0.599 531 P HA 0.084 nan 4.420 nan 0.000 0.279 531 P C 0.215 177.569 177.300 0.090 0.000 1.239 531 P CA -0.523 62.638 63.100 0.102 0.000 0.789 531 P CB 1.274 33.065 31.700 0.152 0.000 0.933 532 K N 2.885 123.337 120.400 0.086 0.000 2.009 532 K HA -0.124 4.202 4.320 0.011 0.000 0.210 532 K C 0.553 177.182 176.600 0.050 0.000 1.049 532 K CA 1.381 57.703 56.287 0.058 0.000 0.929 532 K CB 0.119 32.654 32.500 0.059 0.000 0.714 532 K HN 0.283 nan 8.250 nan 0.000 0.440 533 R N 0.497 121.057 120.500 0.100 0.000 2.569 533 R HA 0.286 4.632 4.340 0.011 0.000 0.293 533 R C -2.873 173.620 176.300 0.322 0.000 1.186 533 R CA -1.811 54.330 56.100 0.069 0.000 0.956 533 R CB 1.977 32.125 30.300 -0.254 0.000 1.196 533 R HN 0.056 nan 8.270 nan 0.000 0.444 534 P HA 0.253 nan 4.420 nan 0.000 0.285 534 P C -0.474 177.042 177.300 0.359 0.000 1.280 534 P CA -0.708 62.633 63.100 0.402 0.000 0.862 534 P CB 1.418 33.267 31.700 0.247 0.000 1.153 535 L N 1.058 122.399 121.223 0.198 0.000 2.559 535 L HA 0.042 4.388 4.340 0.011 0.000 0.274 535 L C 1.567 178.527 176.870 0.150 0.000 1.205 535 L CA 0.277 55.159 54.840 0.070 0.000 0.907 535 L CB -0.272 41.671 42.059 -0.193 0.000 1.153 535 L HN 0.503 nan 8.230 nan 0.000 0.490 536 S N 0.974 116.811 115.700 0.228 0.000 2.661 536 S HA 0.166 4.643 4.470 0.011 0.000 0.265 536 S C 1.264 175.960 174.600 0.161 0.000 1.225 536 S CA -0.229 58.105 58.200 0.223 0.000 0.986 536 S CB 1.464 64.900 63.200 0.392 0.000 1.008 536 S HN 0.705 nan 8.310 nan 0.000 0.565 537 S N 0.037 115.764 115.700 0.046 0.000 2.399 537 S HA -0.155 4.321 4.470 0.011 0.000 0.231 537 S C 1.553 176.180 174.600 0.046 0.000 1.022 537 S CA 0.994 59.181 58.200 -0.022 0.000 0.983 537 S CB -1.278 61.817 63.200 -0.175 0.000 0.803 537 S HN 0.773 nan 8.310 nan 0.000 0.480 538 Y N 2.646 123.093 120.300 0.245 0.000 2.145 538 Y HA -0.091 4.466 4.550 0.013 0.000 0.286 538 Y C 2.601 178.691 175.900 0.317 0.000 1.145 538 Y CA 1.293 59.559 58.100 0.277 0.000 1.148 538 Y CB -0.512 38.126 38.460 0.296 0.000 0.981 538 Y HN 0.240 nan 8.280 nan 0.000 0.507 539 D N 0.275 120.951 120.400 0.461 0.000 2.182 539 D HA -0.160 4.487 4.640 0.011 0.000 0.201 539 D C 2.156 178.671 176.300 0.358 0.000 0.986 539 D CA 1.148 55.397 54.000 0.414 0.000 0.847 539 D CB -0.374 40.637 40.800 0.351 0.000 0.942 539 D HN 0.355 nan 8.370 nan 0.000 0.467 540 L N 0.609 122.003 121.223 0.286 0.000 2.005 540 L HA -0.160 4.186 4.340 0.011 0.000 0.207 540 L C 2.438 179.563 176.870 0.426 0.000 1.072 540 L CA 1.224 56.248 54.840 0.306 0.000 0.744 540 L CB -0.352 41.853 42.059 0.244 0.000 0.895 540 L HN -0.044 nan 8.230 nan 0.000 0.433 541 K N -0.651 119.964 120.400 0.358 0.000 2.063 541 K HA -0.264 4.063 4.320 0.011 0.000 0.208 541 K C 2.106 178.922 176.600 0.361 0.000 1.048 541 K CA 1.888 58.354 56.287 0.298 0.000 0.928 541 K CB -0.511 32.147 32.500 0.262 0.000 0.713 541 K HN 0.159 nan 8.250 nan 0.000 0.442 542 Y N 1.789 122.288 120.300 0.332 0.000 2.081 542 Y HA -0.258 4.299 4.550 0.011 0.000 0.280 542 Y C 1.900 178.065 175.900 0.443 0.000 1.163 542 Y CA 1.529 59.849 58.100 0.366 0.000 1.135 542 Y CB -0.216 38.436 38.460 0.321 0.000 0.970 542 Y HN -0.043 nan 8.280 nan 0.000 0.498 543 I N 0.207 121.092 120.570 0.525 0.000 2.226 543 I HA -0.353 3.823 4.170 0.011 0.000 0.245 543 I C 2.581 179.054 176.117 0.593 0.000 1.100 543 I CA 1.953 63.589 61.300 0.561 0.000 1.374 543 I CB -0.520 37.734 38.000 0.424 0.000 1.057 543 I HN 0.357 nan 8.210 nan 0.000 0.413 544 Q N 0.159 120.199 119.800 0.400 0.000 2.226 544 Q HA -0.173 4.174 4.340 0.011 0.000 0.204 544 Q C 1.857 177.881 176.000 0.039 0.000 0.975 544 Q CA 1.801 57.604 55.803 0.001 0.000 0.866 544 Q CB 0.139 28.567 28.738 -0.517 0.000 0.915 544 Q HN 0.441 nan 8.270 nan 0.000 0.440 545 T N -1.003 113.607 114.554 0.094 0.000 2.953 545 T HA 0.022 4.378 4.350 0.011 0.000 0.247 545 T C 1.211 175.812 174.700 -0.164 0.000 1.029 545 T CA 0.622 62.701 62.100 -0.035 0.000 1.144 545 T CB -0.133 68.719 68.868 -0.026 0.000 0.870 545 T HN 0.428 nan 8.240 nan 0.000 0.446 546 H N -0.684 118.222 119.070 -0.272 0.000 2.529 546 H HA 0.126 4.688 4.556 0.010 0.000 0.277 546 H C 0.768 175.656 175.328 -0.732 0.000 0.999 546 H CA 0.862 56.561 56.048 -0.581 0.000 1.256 546 H CB 0.204 29.383 29.762 -0.973 0.000 1.402 546 H HN 0.371 nan 8.280 nan 0.000 0.566 547 F N -1.969 117.914 119.950 -0.111 0.000 2.817 547 F HA 0.178 4.711 4.527 0.010 0.000 0.333 547 F C 0.518 175.870 175.800 -0.747 0.000 1.085 547 F CA -0.121 57.663 58.000 -0.361 0.000 1.170 547 F CB 0.538 39.362 39.000 -0.293 0.000 1.066 547 F HN -0.076 nan 8.300 nan 0.000 0.564 548 F N -0.675 119.305 119.950 0.051 0.000 2.838 548 F HA 0.435 4.969 4.527 0.010 0.000 0.329 548 F C 1.643 177.381 175.800 -0.103 0.000 1.116 548 F CA -0.030 57.948 58.000 -0.036 0.000 1.155 548 F CB 0.677 39.624 39.000 -0.088 0.000 1.106 548 F HN -0.022 nan 8.300 nan 0.000 0.538 549 G N 1.253 110.044 108.800 -0.015 0.000 2.175 549 G HA2 -0.413 3.554 3.960 0.011 0.000 0.265 549 G HA3 -0.413 3.554 3.960 0.011 0.000 0.265 549 G C 0.823 175.677 174.900 -0.077 0.000 0.979 549 G CA 0.552 45.618 45.100 -0.057 0.000 0.663 549 G HN 0.463 nan 8.290 nan 0.000 0.533 550 N N -1.215 117.424 118.700 -0.101 0.000 2.782 550 N HA -0.179 4.567 4.740 0.011 0.000 0.251 550 N C 0.718 176.087 175.510 -0.234 0.000 1.101 550 N CA 1.719 54.648 53.050 -0.202 0.000 0.764 550 N CB -0.648 37.751 38.487 -0.147 0.000 1.122 550 N HN 0.885 nan 8.380 nan 0.000 0.561 551 R N -0.103 120.289 120.500 -0.180 0.000 2.577 551 R HA 0.285 4.632 4.340 0.011 0.000 0.269 551 R C 1.496 177.675 176.300 -0.202 0.000 1.084 551 R CA 0.431 56.450 56.100 -0.135 0.000 1.163 551 R CB 0.350 30.630 30.300 -0.034 0.000 1.100 551 R HN 0.283 nan 8.270 nan 0.000 0.547 552 S N 0.236 115.885 115.700 -0.086 0.000 2.583 552 S HA 0.296 4.772 4.470 0.011 0.000 0.239 552 S C 0.339 174.999 174.600 0.099 0.000 0.966 552 S CA -0.396 57.804 58.200 0.001 0.000 0.973 552 S CB -0.188 63.023 63.200 0.019 0.000 0.794 552 S HN 0.412 nan 8.310 nan 0.000 0.463 553 I N 1.460 122.078 120.570 0.080 0.000 2.611 553 I HA 0.373 4.550 4.170 0.011 0.000 0.287 553 I C -1.561 174.636 176.117 0.133 0.000 1.184 553 I CA -0.758 60.608 61.300 0.110 0.000 1.054 553 I CB 1.863 39.916 38.000 0.089 0.000 1.257 553 I HN 0.072 nan 8.210 nan 0.000 0.435 554 I N 5.296 125.953 120.570 0.145 0.000 2.428 554 I HA 0.341 4.518 4.170 0.011 0.000 0.296 554 I C 0.082 176.395 176.117 0.328 0.000 0.985 554 I CA -0.212 61.200 61.300 0.186 0.000 1.260 554 I CB 1.015 38.959 38.000 -0.094 0.000 1.389 554 I HN 0.456 nan 8.210 nan 0.000 0.484 555 H N 2.449 121.670 119.070 0.252 0.000 2.595 555 H HA 0.295 4.857 4.556 0.011 0.000 0.346 555 H C 0.734 176.094 175.328 0.054 0.000 1.181 555 H CA -0.296 55.847 56.048 0.159 0.000 1.242 555 H CB 1.239 31.046 29.762 0.075 0.000 1.652 555 H HN 0.575 nan 8.280 nan 0.000 0.548 556 Q N 0.892 120.070 119.800 -1.037 0.000 2.077 556 Q HA -0.199 4.148 4.340 0.011 0.000 0.206 556 Q C 1.462 177.314 176.000 -0.248 0.000 0.989 556 Q CA 2.154 57.385 55.803 -0.955 0.000 0.853 556 Q CB 0.064 28.217 28.738 -0.975 0.000 0.907 556 Q HN 0.811 nan 8.270 nan 0.000 0.418 557 Q N -0.591 119.258 119.800 0.082 0.000 2.432 557 Q HA -0.066 4.281 4.340 0.011 0.000 0.205 557 Q C 0.932 177.042 176.000 0.185 0.000 0.945 557 Q CA 0.756 56.656 55.803 0.162 0.000 0.924 557 Q CB 0.340 29.182 28.738 0.173 0.000 1.016 557 Q HN 0.506 nan 8.270 nan 0.000 0.503 558 D N 0.102 120.634 120.400 0.220 0.000 2.269 558 D HA -0.119 4.527 4.640 0.011 0.000 0.208 558 D C 1.351 177.743 176.300 0.153 0.000 0.963 558 D CA 0.609 54.686 54.000 0.127 0.000 0.864 558 D CB -0.047 40.838 40.800 0.142 0.000 0.936 558 D HN 0.175 nan 8.370 nan 0.000 0.505 559 F N 2.319 122.379 119.950 0.183 0.000 2.084 559 F HA -0.142 4.392 4.527 0.011 0.000 0.296 559 F C 1.819 177.823 175.800 0.340 0.000 1.111 559 F CA 1.256 59.449 58.000 0.321 0.000 1.224 559 F CB 0.014 39.207 39.000 0.322 0.000 0.991 559 F HN -0.210 nan 8.300 nan 0.000 0.471 560 D N 0.605 121.231 120.400 0.375 0.000 2.172 560 D HA -0.234 4.412 4.640 0.011 0.000 0.196 560 D C 1.973 178.380 176.300 0.179 0.000 0.999 560 D CA 1.742 55.904 54.000 0.270 0.000 0.856 560 D CB -0.261 40.662 40.800 0.204 0.000 0.934 560 D HN 0.461 nan 8.370 nan 0.000 0.453 561 K N -0.132 120.361 120.400 0.155 0.000 2.076 561 K HA -0.053 4.274 4.320 0.011 0.000 0.204 561 K C 2.084 178.817 176.600 0.222 0.000 1.051 561 K CA 0.274 56.655 56.287 0.156 0.000 0.949 561 K CB -0.252 32.319 32.500 0.119 0.000 0.726 561 K HN 0.068 nan 8.250 nan 0.000 0.443 562 F N 1.344 121.296 119.950 0.003 0.000 2.126 562 F HA -0.211 4.322 4.527 0.010 0.000 0.299 562 F C 1.941 177.671 175.800 -0.117 0.000 1.096 562 F CA 1.328 59.230 58.000 -0.163 0.000 1.255 562 F CB -0.241 38.575 39.000 -0.306 0.000 0.997 562 F HN 0.176 nan 8.300 nan 0.000 0.479 563 W N 0.797 121.816 121.300 -0.469 0.000 2.595 563 W HA -0.084 4.583 4.660 0.012 0.000 0.257 563 W C 1.787 178.184 176.519 -0.204 0.000 1.267 563 W CA 1.344 58.417 57.345 -0.452 0.000 1.300 563 W CB -0.063 29.171 29.460 -0.377 0.000 1.120 563 W HN -0.112 nan 8.180 nan 0.000 0.618 564 V N -0.087 119.786 119.914 -0.069 0.000 2.407 564 V HA -0.308 3.818 4.120 0.011 0.000 0.248 564 V C 1.679 177.702 176.094 -0.117 0.000 1.055 564 V CA 2.366 64.641 62.300 -0.042 0.000 1.049 564 V CB -1.071 30.804 31.823 0.086 0.000 0.662 564 V HN 0.295 nan 8.190 nan 0.000 0.455 565 W N -0.671 120.474 121.300 -0.260 0.000 2.674 565 W HA 0.072 4.737 4.660 0.009 0.000 0.298 565 W C 2.251 178.476 176.519 -0.491 0.000 1.115 565 W CA 0.608 57.815 57.345 -0.229 0.000 1.532 565 W CB -0.553 28.980 29.460 0.121 0.000 1.142 565 W HN 0.173 nan 8.180 nan 0.000 0.528 566 F N 1.569 121.129 119.950 -0.651 0.000 2.091 566 F HA -0.121 4.412 4.527 0.010 0.000 0.299 566 F C 2.368 177.487 175.800 -1.135 0.000 1.103 566 F CA 2.725 60.143 58.000 -0.970 0.000 1.228 566 F CB -1.009 37.117 39.000 -1.457 0.000 0.984 566 F HN -0.013 nan 8.300 nan 0.000 0.477 567 G N 0.158 108.004 108.800 -1.590 0.000 2.503 567 G HA2 -0.286 3.680 3.960 0.011 0.000 0.221 567 G HA3 -0.286 3.680 3.960 0.011 0.000 0.221 567 G C 1.829 176.140 174.900 -0.982 0.000 1.131 567 G CA 0.964 44.793 45.100 -2.117 0.000 0.756 567 G HN 0.220 nan 8.290 nan 0.000 0.572 568 K N 1.135 121.004 120.400 -0.884 0.000 2.062 568 K HA -0.058 4.269 4.320 0.011 0.000 0.205 568 K C 3.034 179.155 176.600 -0.799 0.000 1.051 568 K CA 1.379 57.263 56.287 -0.672 0.000 0.941 568 K CB -0.771 31.355 32.500 -0.624 0.000 0.719 568 K HN 0.499 nan 8.250 nan 0.000 0.440 569 S N 0.994 115.967 115.700 -1.211 0.000 2.400 569 S HA -0.132 4.344 4.470 0.011 0.000 0.232 569 S C 2.104 176.146 174.600 -0.931 0.000 1.025 569 S CA 1.175 58.465 58.200 -1.517 0.000 0.993 569 S CB -0.264 61.620 63.200 -2.193 0.000 0.808 569 S HN 0.205 nan 8.310 nan 0.000 0.478 570 M N 0.723 119.841 119.600 -0.804 0.000 2.334 570 M HA 0.021 4.508 4.480 0.011 0.000 0.266 570 M C 2.692 178.707 176.300 -0.474 0.000 1.082 570 M CA 1.235 56.218 55.300 -0.529 0.000 1.141 570 M CB -0.366 32.062 32.600 -0.287 0.000 1.380 570 M HN 0.491 nan 8.290 nan 0.000 0.440 571 Q N 0.013 119.614 119.800 -0.331 0.000 2.224 571 Q HA -0.132 4.214 4.340 0.011 0.000 0.203 571 Q C 1.530 177.429 176.000 -0.169 0.000 0.970 571 Q CA 1.611 57.315 55.803 -0.164 0.000 0.865 571 Q CB 0.145 28.884 28.738 0.002 0.000 0.922 571 Q HN 0.367 nan 8.270 nan 0.000 0.445 572 T N 0.748 115.141 114.554 -0.269 0.000 2.812 572 T HA -0.032 4.324 4.350 0.011 0.000 0.264 572 T C 1.684 176.272 174.700 -0.186 0.000 1.042 572 T CA 0.807 62.776 62.100 -0.219 0.000 1.140 572 T CB -0.048 68.651 68.868 -0.282 0.000 0.870 572 T HN 0.237 nan 8.240 nan 0.000 0.445 573 L N 0.649 121.722 121.223 -0.251 0.000 2.056 573 L HA -0.021 4.326 4.340 0.011 0.000 0.207 573 L C 2.780 179.465 176.870 -0.308 0.000 1.078 573 L CA 1.356 56.056 54.840 -0.233 0.000 0.749 573 L CB -0.377 41.481 42.059 -0.334 0.000 0.901 573 L HN 0.169 nan 8.230 nan 0.000 0.433 574 R N -1.256 118.938 120.500 -0.510 0.000 2.161 574 R HA -0.113 4.233 4.340 0.011 0.000 0.213 574 R C 1.667 177.496 176.300 -0.784 0.000 1.055 574 R CA 1.192 56.846 56.100 -0.744 0.000 0.996 574 R CB 0.056 29.624 30.300 -1.220 0.000 0.901 574 R HN 0.305 nan 8.270 nan 0.000 0.456 575 Y N -0.442 119.681 120.300 -0.295 0.000 2.638 575 Y HA 0.196 4.752 4.550 0.011 0.000 0.275 575 Y C 0.532 176.340 175.900 -0.152 0.000 1.122 575 Y CA -0.446 57.529 58.100 -0.208 0.000 1.266 575 Y CB 0.330 38.669 38.460 -0.201 0.000 1.317 575 Y HN 0.029 nan 8.280 nan 0.000 0.501 576 Q N 2.643 122.437 119.800 -0.010 0.000 2.271 576 Q HA 0.048 4.395 4.340 0.011 0.000 0.273 576 Q C 0.127 176.096 176.000 -0.052 0.000 1.051 576 Q CA -0.348 55.434 55.803 -0.034 0.000 0.901 576 Q CB 0.543 29.249 28.738 -0.054 0.000 1.174 576 Q HN 0.157 nan 8.270 nan 0.000 0.385 577 R N 3.299 123.741 120.500 -0.097 0.000 2.485 577 R HA -0.184 4.162 4.340 0.011 0.000 0.304 577 R C -0.342 175.815 176.300 -0.237 0.000 0.934 577 R CA 0.682 56.628 56.100 -0.257 0.000 1.102 577 R CB 0.019 30.085 30.300 -0.390 0.000 0.906 577 R HN 0.939 nan 8.270 nan 0.000 0.407 578 H N 1.758 120.886 119.070 0.096 0.000 3.898 578 H HA -0.224 4.339 4.556 0.011 0.000 0.171 578 H C 1.253 176.605 175.328 0.039 0.000 0.920 578 H CA 1.336 57.439 56.048 0.093 0.000 1.238 578 H CB -1.078 28.688 29.762 0.005 0.000 0.997 578 H HN 0.529 nan 8.280 nan 0.000 0.380 579 I N 0.456 121.107 120.570 0.135 0.000 2.142 579 I HA -0.192 3.984 4.170 0.011 0.000 0.240 579 I C 2.617 178.832 176.117 0.163 0.000 1.078 579 I CA 1.766 63.139 61.300 0.122 0.000 1.343 579 I CB -1.184 36.875 38.000 0.099 0.000 1.046 579 I HN 0.281 nan 8.210 nan 0.000 0.405 580 S N 0.417 116.189 115.700 0.119 0.000 2.359 580 S HA -0.218 4.259 4.470 0.011 0.000 0.223 580 S C 2.130 176.873 174.600 0.239 0.000 1.039 580 S CA 2.537 60.829 58.200 0.153 0.000 1.042 580 S CB -0.315 62.908 63.200 0.039 0.000 0.915 580 S HN 0.517 nan 8.310 nan 0.000 0.439 581 T N 2.835 117.517 114.554 0.213 0.000 2.684 581 T HA -0.027 4.329 4.350 0.011 0.000 0.267 581 T C 1.793 176.618 174.700 0.209 0.000 1.036 581 T CA 1.600 63.842 62.100 0.237 0.000 1.148 581 T CB -0.492 68.582 68.868 0.344 0.000 0.863 581 T HN 0.331 nan 8.240 nan 0.000 0.436 582 L N -0.973 120.340 121.223 0.149 0.000 2.131 582 L HA -0.068 4.278 4.340 0.011 0.000 0.210 582 L C 2.402 179.336 176.870 0.107 0.000 1.092 582 L CA 1.255 56.129 54.840 0.057 0.000 0.759 582 L CB -0.385 41.644 42.059 -0.050 0.000 0.903 582 L HN 0.404 nan 8.230 nan 0.000 0.435 583 W N 0.757 122.063 121.300 0.010 0.000 2.453 583 W HA -0.113 4.554 4.660 0.011 0.000 0.289 583 W C 2.473 179.036 176.519 0.073 0.000 1.215 583 W CA 0.816 58.167 57.345 0.011 0.000 1.297 583 W CB -0.021 29.453 29.460 0.023 0.000 1.113 583 W HN 0.058 nan 8.180 nan 0.000 0.551 584 Q N -0.004 119.836 119.800 0.067 0.000 2.291 584 Q HA -0.166 4.180 4.340 0.011 0.000 0.205 584 Q C 1.744 177.675 176.000 -0.115 0.000 0.970 584 Q CA 1.130 56.883 55.803 -0.083 0.000 0.876 584 Q CB -0.040 28.773 28.738 0.125 0.000 0.935 584 Q HN 0.275 nan 8.270 nan 0.000 0.455 585 E N -1.056 119.117 120.200 -0.045 0.000 2.190 585 E HA -0.003 4.354 4.350 0.011 0.000 0.191 585 E C 1.355 177.938 176.600 -0.027 0.000 0.978 585 E CA 0.995 57.389 56.400 -0.010 0.000 0.839 585 E CB 0.564 30.301 29.700 0.062 0.000 0.787 585 E HN 0.464 nan 8.360 nan 0.000 0.473 586 G N 0.626 109.389 108.800 -0.061 0.000 2.211 586 G HA2 -0.240 3.726 3.960 0.011 0.000 0.201 586 G HA3 -0.240 3.726 3.960 0.011 0.000 0.201 586 G C 1.147 176.102 174.900 0.092 0.000 0.997 586 G CA 0.264 45.397 45.100 0.055 0.000 0.652 586 G HN 0.254 nan 8.290 nan 0.000 0.500 587 I N 0.691 121.282 120.570 0.035 0.000 2.163 587 I HA 0.032 4.208 4.170 0.011 0.000 0.243 587 I C 1.292 177.424 176.117 0.025 0.000 1.085 587 I CA 1.378 62.694 61.300 0.027 0.000 1.347 587 I CB -0.083 37.919 38.000 0.003 0.000 1.044 587 I HN 0.180 nan 8.210 nan 0.000 0.408 588 I N -0.586 119.993 120.570 0.014 0.000 2.339 588 I HA 0.026 4.202 4.170 0.011 0.000 0.290 588 I C 0.652 176.809 176.117 0.065 0.000 0.994 588 I CA -0.346 60.955 61.300 0.002 0.000 1.191 588 I CB 1.532 39.477 38.000 -0.090 0.000 1.343 588 I HN 0.040 nan 8.210 nan 0.000 0.458 589 Y N 6.635 126.931 120.300 -0.007 0.000 2.153 589 Y HA 0.047 4.604 4.550 0.012 0.000 0.289 589 Y C 1.694 177.651 175.900 0.095 0.000 1.127 589 Y CA 1.889 59.957 58.100 -0.053 0.000 1.131 589 Y CB 0.057 38.477 38.460 -0.066 0.000 0.995 589 Y HN 0.780 nan 8.280 nan 0.000 0.505 590 G N -1.060 107.849 108.800 0.182 0.000 3.298 590 G HA2 -0.327 3.639 3.960 0.011 0.000 0.260 590 G HA3 -0.327 3.639 3.960 0.011 0.000 0.260 590 G C -0.522 174.442 174.900 0.107 0.000 1.681 590 G CA -0.029 45.042 45.100 -0.049 0.000 1.094 590 G HN 0.286 nan 8.290 nan 0.000 0.575 591 Y N 1.720 122.256 120.300 0.393 0.000 2.644 591 Y HA 0.635 5.191 4.550 0.011 0.000 0.354 591 Y C 0.925 176.696 175.900 -0.214 0.000 1.166 591 Y CA 0.583 58.706 58.100 0.038 0.000 1.591 591 Y CB 0.301 38.782 38.460 0.035 0.000 1.346 591 Y HN 0.574 nan 8.280 nan 0.000 0.497 592 M N 1.938 121.423 119.600 -0.193 0.000 2.421 592 M HA 0.631 5.118 4.480 0.011 0.000 0.287 592 M C -0.434 175.917 176.300 0.084 0.000 1.183 592 M CA -0.509 54.744 55.300 -0.078 0.000 0.916 592 M CB 1.806 34.381 32.600 -0.042 0.000 1.701 592 M HN 0.627 nan 8.290 nan 0.000 0.470 593 G N 2.292 111.264 108.800 0.286 0.000 2.477 593 G HA2 0.390 4.356 3.960 0.011 0.000 0.304 593 G HA3 0.390 4.356 3.960 0.011 0.000 0.304 593 G C 0.410 175.443 174.900 0.221 0.000 1.175 593 G CA -0.522 44.795 45.100 0.362 0.000 0.907 593 G HN 0.857 nan 8.290 nan 0.000 0.509 594 R N 0.024 120.625 120.500 0.167 0.000 2.326 594 R HA -0.214 4.132 4.340 0.011 0.000 0.216 594 R C 2.626 178.992 176.300 0.110 0.000 1.064 594 R CA 2.159 58.311 56.100 0.087 0.000 0.827 594 R CB -1.122 29.185 30.300 0.012 0.000 0.809 594 R HN 0.783 nan 8.270 nan 0.000 0.430 595 Q N 0.210 120.066 119.800 0.093 0.000 2.165 595 Q HA -0.273 4.073 4.340 0.011 0.000 0.215 595 Q C 2.061 178.116 176.000 0.092 0.000 1.010 595 Q CA 2.455 58.309 55.803 0.085 0.000 0.896 595 Q CB -0.241 28.541 28.738 0.074 0.000 0.956 595 Q HN 0.405 nan 8.270 nan 0.000 0.413 596 E N -0.494 119.773 120.200 0.111 0.000 2.077 596 E HA -0.138 4.218 4.350 0.011 0.000 0.193 596 E C 2.013 178.642 176.600 0.049 0.000 0.989 596 E CA 1.285 57.736 56.400 0.084 0.000 0.800 596 E CB -0.088 29.672 29.700 0.101 0.000 0.746 596 E HN 0.158 nan 8.360 nan 0.000 0.452 597 V N 1.799 121.756 119.914 0.070 0.000 2.343 597 V HA -0.259 3.868 4.120 0.011 0.000 0.247 597 V C 1.762 177.891 176.094 0.058 0.000 1.051 597 V CA 1.730 64.066 62.300 0.059 0.000 1.036 597 V CB -0.545 31.375 31.823 0.162 0.000 0.654 597 V HN 0.288 nan 8.190 nan 0.000 0.451 598 N N 0.420 119.182 118.700 0.103 0.000 2.080 598 N HA -0.144 4.603 4.740 0.011 0.000 0.189 598 N C 1.578 177.110 175.510 0.037 0.000 1.036 598 N CA 1.636 54.734 53.050 0.078 0.000 0.846 598 N CB -0.491 38.064 38.487 0.113 0.000 1.015 598 N HN 0.459 nan 8.380 nan 0.000 0.423 599 D N 1.070 121.497 120.400 0.044 0.000 2.221 599 D HA -0.082 4.565 4.640 0.011 0.000 0.204 599 D C 1.475 177.790 176.300 0.025 0.000 0.982 599 D CA 0.634 54.657 54.000 0.037 0.000 0.857 599 D CB -0.099 40.731 40.800 0.049 0.000 0.934 599 D HN 0.249 nan 8.370 nan 0.000 0.475 600 A N -0.146 122.680 122.820 0.011 0.000 2.167 600 A HA 0.065 4.391 4.320 0.011 0.000 0.214 600 A C 2.003 179.541 177.584 -0.077 0.000 1.151 600 A CA 0.356 52.386 52.037 -0.013 0.000 0.735 600 A CB -0.117 18.868 19.000 -0.025 0.000 0.802 600 A HN 0.200 nan 8.150 nan 0.000 0.467 601 L N -1.173 120.015 121.223 -0.057 0.000 2.766 601 L HA 0.157 4.504 4.340 0.011 0.000 0.242 601 L C 0.653 177.503 176.870 -0.033 0.000 1.136 601 L CA -0.188 54.612 54.840 -0.067 0.000 0.933 601 L CB 0.144 42.160 42.059 -0.072 0.000 1.241 601 L HN 0.351 nan 8.230 nan 0.000 0.522 602 Q N 2.755 122.548 119.800 -0.012 0.000 2.388 602 Q HA -0.083 4.264 4.340 0.011 0.000 0.302 602 Q C -0.095 175.903 176.000 -0.003 0.000 1.149 602 Q CA 0.273 56.075 55.803 -0.001 0.000 1.014 602 Q CB -0.075 28.669 28.738 0.011 0.000 1.072 602 Q HN 0.500 nan 8.270 nan 0.000 0.395 603 N N 2.767 121.465 118.700 -0.004 0.000 2.525 603 N HA -0.216 4.531 4.740 0.011 0.000 0.283 603 N C -1.591 173.917 175.510 -0.004 0.000 1.259 603 N CA 0.688 53.738 53.050 -0.001 0.000 0.689 603 N CB -0.455 38.035 38.487 0.004 0.000 0.899 603 N HN 0.496 nan 8.380 nan 0.000 0.541 604 Q N 0.260 120.057 119.800 -0.006 0.000 2.458 604 Q HA 0.417 4.764 4.340 0.011 0.000 0.282 604 Q C -0.557 175.448 176.000 0.008 0.000 1.106 604 Q CA -0.790 55.009 55.803 -0.007 0.000 0.814 604 Q CB 1.354 30.077 28.738 -0.025 0.000 1.425 604 Q HN 0.480 nan 8.270 nan 0.000 0.437 605 D N 1.927 122.335 120.400 0.013 0.000 2.423 605 D HA 0.142 4.788 4.640 0.011 0.000 0.238 605 D C -2.165 174.160 176.300 0.041 0.000 1.142 605 D CA -0.929 53.087 54.000 0.025 0.000 0.884 605 D CB 0.036 40.852 40.800 0.028 0.000 1.199 605 D HN 0.045 nan 8.370 nan 0.000 0.438 606 P HA 0.124 nan 4.420 nan 0.000 0.266 606 P C 0.811 178.164 177.300 0.088 0.000 1.195 606 P CA 0.584 63.723 63.100 0.065 0.000 0.768 606 P CB 0.636 32.364 31.700 0.047 0.000 0.838 607 G N 0.891 109.777 108.800 0.144 0.000 2.194 607 G HA2 -0.189 3.777 3.960 0.011 0.000 0.236 607 G HA3 -0.189 3.777 3.960 0.011 0.000 0.236 607 G C 0.243 175.314 174.900 0.284 0.000 0.987 607 G CA -0.099 45.102 45.100 0.168 0.000 0.635 607 G HN 0.589 nan 8.290 nan 0.000 0.520 608 T N 1.436 116.121 114.554 0.219 0.000 2.869 608 T HA 0.606 4.963 4.350 0.011 0.000 0.295 608 T C -0.219 174.651 174.700 0.283 0.000 0.987 608 T CA 0.869 63.063 62.100 0.156 0.000 1.109 608 T CB 0.814 69.693 68.868 0.017 0.000 0.932 608 T HN 1.130 nan 8.240 nan 0.000 0.518 609 F N 0.943 120.886 119.950 -0.012 0.000 2.693 609 F HA 0.796 5.327 4.527 0.006 0.000 0.309 609 F C -1.646 174.095 175.800 -0.098 0.000 1.129 609 F CA -1.584 56.410 58.000 -0.011 0.000 0.948 609 F CB 1.320 40.343 39.000 0.039 0.000 1.315 609 F HN 0.530 nan 8.300 nan 0.000 0.447 610 I N 3.053 123.630 120.570 0.012 0.000 2.582 610 I HA 0.618 4.795 4.170 0.011 0.000 0.292 610 I C -1.600 174.586 176.117 0.115 0.000 1.066 610 I CA -1.093 60.162 61.300 -0.074 0.000 1.053 610 I CB 1.978 39.882 38.000 -0.159 0.000 1.241 610 I HN 0.698 nan 8.210 nan 0.000 0.421 611 I N 7.516 128.149 120.570 0.105 0.000 2.359 611 I HA 0.530 4.706 4.170 0.011 0.000 0.294 611 I C -0.158 176.000 176.117 0.068 0.000 0.987 611 I CA -0.534 60.823 61.300 0.094 0.000 1.225 611 I CB 1.228 39.238 38.000 0.017 0.000 1.366 611 I HN 0.575 nan 8.210 nan 0.000 0.466 612 R N 4.941 125.517 120.500 0.128 0.000 2.810 612 R HA 0.457 4.804 4.340 0.011 0.000 0.266 612 R C -1.926 174.516 176.300 0.238 0.000 1.061 612 R CA -0.694 55.497 56.100 0.152 0.000 0.943 612 R CB 1.025 31.447 30.300 0.204 0.000 1.237 612 R HN 0.225 nan 8.270 nan 0.000 0.459 613 F N 0.970 121.091 119.950 0.286 0.000 2.427 613 F HA 0.262 4.796 4.527 0.012 0.000 0.352 613 F C 1.299 177.297 175.800 0.331 0.000 1.100 613 F CA 0.320 58.444 58.000 0.207 0.000 1.191 613 F CB 1.421 40.499 39.000 0.131 0.000 1.128 613 F HN 0.501 nan 8.300 nan 0.000 0.533 614 S N 2.363 118.340 115.700 0.462 0.000 2.549 614 S HA 0.065 4.542 4.470 0.011 0.000 0.283 614 S C 1.050 176.003 174.600 0.589 0.000 1.320 614 S CA -0.386 58.041 58.200 0.377 0.000 1.058 614 S CB 0.427 63.758 63.200 0.218 0.000 0.882 614 S HN 0.732 nan 8.310 nan 0.000 0.498 615 E N 3.167 123.594 120.200 0.378 0.000 2.318 615 E HA 0.023 4.380 4.350 0.011 0.000 0.193 615 E C 1.734 178.417 176.600 0.139 0.000 0.998 615 E CA 0.487 56.992 56.400 0.175 0.000 0.859 615 E CB 0.199 29.885 29.700 -0.023 0.000 0.812 615 E HN 0.617 nan 8.360 nan 0.000 0.492 616 R N 0.272 120.873 120.500 0.167 0.000 2.308 616 R HA 0.167 4.513 4.340 0.011 0.000 0.202 616 R C 0.259 176.649 176.300 0.151 0.000 0.898 616 R CA 0.160 56.328 56.100 0.113 0.000 1.046 616 R CB 0.472 30.803 30.300 0.051 0.000 1.026 616 R HN -0.051 nan 8.270 nan 0.000 0.512 617 N N 2.238 121.056 118.700 0.197 0.000 2.904 617 N HA 0.170 4.917 4.740 0.011 0.000 0.257 617 N C -2.691 172.873 175.510 0.091 0.000 1.363 617 N CA -1.316 51.800 53.050 0.109 0.000 0.856 617 N CB 1.479 39.993 38.487 0.046 0.000 1.166 617 N HN 0.005 nan 8.380 nan 0.000 0.499 618 P HA -0.048 nan 4.420 nan 0.000 0.261 618 P C 0.913 177.963 177.300 -0.417 0.000 1.173 618 P CA 1.031 63.953 63.100 -0.297 0.000 0.760 618 P CB 0.565 32.163 31.700 -0.170 0.000 0.783 619 G N 2.015 110.414 108.800 -0.668 0.000 2.159 619 G HA2 -0.219 3.747 3.960 0.011 0.000 0.256 619 G HA3 -0.219 3.747 3.960 0.011 0.000 0.256 619 G C -0.068 174.568 174.900 -0.440 0.000 0.977 619 G CA -0.117 44.648 45.100 -0.558 0.000 0.652 619 G HN 0.643 nan 8.290 nan 0.000 0.531 620 Q N -1.132 118.467 119.800 -0.335 0.000 2.387 620 Q HA 0.733 5.079 4.340 0.011 0.000 0.273 620 Q C -0.673 175.135 176.000 -0.320 0.000 1.089 620 Q CA -0.874 54.730 55.803 -0.332 0.000 0.824 620 Q CB 1.694 30.337 28.738 -0.158 0.000 1.367 620 Q HN 0.216 nan 8.270 nan 0.000 0.443 621 F N -0.316 119.556 119.950 -0.131 0.000 2.399 621 F HA 0.607 5.142 4.527 0.012 0.000 0.328 621 F C 0.831 176.628 175.800 -0.005 0.000 1.084 621 F CA -0.712 57.201 58.000 -0.145 0.000 1.053 621 F CB 1.671 40.471 39.000 -0.332 0.000 1.209 621 F HN 0.570 nan 8.300 nan 0.000 0.502 622 G N 3.548 112.536 108.800 0.313 0.000 2.990 622 G HA2 0.530 4.497 3.960 0.011 0.000 0.300 622 G HA3 0.530 4.497 3.960 0.011 0.000 0.300 622 G C -0.856 174.239 174.900 0.324 0.000 1.498 622 G CA -0.487 44.782 45.100 0.281 0.000 1.074 622 G HN 0.549 nan 8.290 nan 0.000 0.542 623 I N 1.896 122.681 120.570 0.357 0.000 2.598 623 I HA 0.276 4.453 4.170 0.011 0.000 0.284 623 I C 0.858 177.194 176.117 0.365 0.000 1.140 623 I CA 0.138 61.617 61.300 0.299 0.000 1.420 623 I CB 1.328 39.387 38.000 0.098 0.000 1.387 623 I HN 0.453 nan 8.210 nan 0.000 0.553 624 A N 8.206 131.170 122.820 0.239 0.000 2.277 624 A HA 0.611 4.937 4.320 0.011 0.000 0.318 624 A C -0.773 176.877 177.584 0.111 0.000 1.339 624 A CA -0.420 51.602 52.037 -0.025 0.000 0.875 624 A CB 0.066 18.999 19.000 -0.111 0.000 1.158 624 A HN 0.679 nan 8.150 nan 0.000 0.514 625 Y N 0.517 120.844 120.300 0.044 0.000 2.598 625 Y HA 0.812 5.365 4.550 0.006 0.000 0.340 625 Y C -0.606 175.326 175.900 0.053 0.000 1.038 625 Y CA -1.761 56.425 58.100 0.144 0.000 1.100 625 Y CB 1.074 39.716 38.460 0.303 0.000 1.281 625 Y HN 0.383 nan 8.280 nan 0.000 0.488 626 I N 2.720 123.396 120.570 0.177 0.000 2.365 626 I HA 0.396 4.572 4.170 0.011 0.000 0.291 626 I C 0.854 177.066 176.117 0.158 0.000 1.004 626 I CA -0.404 60.929 61.300 0.055 0.000 1.311 626 I CB 1.098 39.130 38.000 0.054 0.000 1.401 626 I HN 0.973 nan 8.210 nan 0.000 0.491 627 G N 4.192 113.024 108.800 0.052 0.000 2.562 627 G HA2 0.363 4.329 3.960 0.011 0.000 0.275 627 G HA3 0.363 4.329 3.960 0.011 0.000 0.275 627 G C 0.843 175.785 174.900 0.071 0.000 1.196 627 G CA -0.509 44.658 45.100 0.112 0.000 0.908 627 G HN 0.434 nan 8.290 nan 0.000 0.524 628 V N 0.578 120.526 119.914 0.058 0.000 2.302 628 V HA -0.034 4.092 4.120 0.011 0.000 0.243 628 V C 1.616 177.720 176.094 0.016 0.000 1.036 628 V CA 1.676 63.991 62.300 0.025 0.000 1.020 628 V CB -0.780 31.044 31.823 0.003 0.000 0.657 628 V HN 0.823 nan 8.190 nan 0.000 0.453 629 E N 1.192 121.401 120.200 0.015 0.000 2.534 629 E HA -0.088 4.269 4.350 0.011 0.000 0.264 629 E C -0.415 176.190 176.600 0.008 0.000 0.981 629 E CA 0.424 56.830 56.400 0.009 0.000 0.948 629 E CB 0.325 30.031 29.700 0.010 0.000 0.934 629 E HN 0.181 nan 8.360 nan 0.000 0.459 630 M N 3.071 122.674 119.600 0.006 0.000 2.404 630 M HA 0.344 4.830 4.480 0.011 0.000 0.338 630 M C -2.004 174.299 176.300 0.005 0.000 1.150 630 M CA -2.319 52.984 55.300 0.005 0.000 1.016 630 M CB 0.799 33.402 32.600 0.005 0.000 1.672 630 M HN 0.541 nan 8.290 nan 0.000 0.448 631 P HA 0.386 nan 4.420 nan 0.000 0.275 631 P C -0.974 176.328 177.300 0.003 0.000 1.228 631 P CA -0.489 62.614 63.100 0.004 0.000 0.786 631 P CB 0.389 32.092 31.700 0.004 0.000 0.927 632 A N 3.646 126.469 122.820 0.004 0.000 2.524 632 A HA 0.298 4.625 4.320 0.011 0.000 0.250 632 A C 0.797 178.378 177.584 -0.006 0.000 1.078 632 A CA -0.138 51.901 52.037 0.003 0.000 0.761 632 A CB -0.230 18.775 19.000 0.008 0.000 1.012 632 A HN 0.715 nan 8.150 nan 0.000 0.500 633 R N 2.200 122.689 120.500 -0.018 0.000 2.888 633 R HA 0.711 5.057 4.340 0.011 0.000 0.266 633 R C -1.202 175.056 176.300 -0.071 0.000 1.020 633 R CA -0.966 55.117 56.100 -0.029 0.000 0.963 633 R CB 1.080 31.369 30.300 -0.018 0.000 1.197 633 R HN 0.463 nan 8.270 nan 0.000 0.481 634 I N 2.082 122.605 120.570 -0.079 0.000 2.452 634 I HA 0.130 4.307 4.170 0.011 0.000 0.287 634 I C -0.034 175.939 176.117 -0.241 0.000 1.079 634 I CA 0.064 61.266 61.300 -0.164 0.000 1.387 634 I CB 0.648 38.581 38.000 -0.112 0.000 1.404 634 I HN 0.416 nan 8.210 nan 0.000 0.522 635 K N 6.129 126.237 120.400 -0.486 0.000 2.323 635 K HA 0.453 4.779 4.320 0.011 0.000 0.259 635 K C -0.719 175.482 176.600 -0.666 0.000 0.947 635 K CA -0.762 55.204 56.287 -0.535 0.000 0.819 635 K CB 1.537 33.651 32.500 -0.643 0.000 1.109 635 K HN 0.493 nan 8.250 nan 0.000 0.429 636 H N 1.552 120.561 119.070 -0.102 0.000 2.472 636 H HA 0.197 4.761 4.556 0.014 0.000 0.335 636 H C -1.193 174.308 175.328 0.289 0.000 1.136 636 H CA -0.245 55.858 56.048 0.093 0.000 1.264 636 H CB 1.485 31.297 29.762 0.085 0.000 1.486 636 H HN 0.545 nan 8.280 nan 0.000 0.517 637 Y N 2.285 122.812 120.300 0.378 0.000 2.361 637 Y HA 0.205 4.762 4.550 0.012 0.000 0.328 637 Y C -1.632 174.446 175.900 0.296 0.000 1.044 637 Y CA -1.033 57.291 58.100 0.374 0.000 1.085 637 Y CB 0.937 39.720 38.460 0.539 0.000 1.194 637 Y HN 0.442 nan 8.280 nan 0.000 0.438 638 L N 7.702 128.626 121.223 -0.498 0.000 2.315 638 L HA 0.433 4.780 4.340 0.011 0.000 0.283 638 L C -0.726 175.717 176.870 -0.711 0.000 1.089 638 L CA -0.202 54.401 54.840 -0.395 0.000 0.833 638 L CB 0.796 42.719 42.059 -0.226 0.000 1.170 638 L HN 0.593 nan 8.230 nan 0.000 0.442 639 V N 6.768 126.525 119.914 -0.262 0.000 2.470 639 V HA 0.265 4.391 4.120 0.011 0.000 0.276 639 V C 0.150 176.150 176.094 -0.156 0.000 1.040 639 V CA -0.088 62.135 62.300 -0.129 0.000 1.008 639 V CB 0.894 32.774 31.823 0.094 0.000 0.990 639 V HN 0.937 nan 8.190 nan 0.000 0.477 640 Q N 7.955 127.668 119.800 -0.145 0.000 2.241 640 Q HA 0.465 4.812 4.340 0.011 0.000 0.262 640 Q C -1.493 174.460 176.000 -0.078 0.000 1.014 640 Q CA -1.719 54.024 55.803 -0.100 0.000 0.885 640 Q CB 1.708 30.405 28.738 -0.068 0.000 1.311 640 Q HN 0.515 nan 8.270 nan 0.000 0.461 641 P HA -0.297 nan 4.420 nan 0.000 0.217 641 P C 0.223 177.511 177.300 -0.019 0.000 1.158 641 P CA 1.658 64.729 63.100 -0.049 0.000 0.887 641 P CB 0.173 31.846 31.700 -0.045 0.000 0.792 642 N N -0.135 118.565 118.700 -0.000 0.000 2.364 642 N HA -0.114 4.632 4.740 0.011 0.000 0.183 642 N C 1.338 176.881 175.510 0.055 0.000 1.022 642 N CA 0.935 54.003 53.050 0.030 0.000 0.883 642 N CB -0.695 37.817 38.487 0.042 0.000 0.965 642 N HN 0.275 nan 8.380 nan 0.000 0.438 643 D N 0.174 120.588 120.400 0.023 0.000 2.178 643 D HA -0.040 4.606 4.640 0.011 0.000 0.201 643 D C 0.356 176.688 176.300 0.054 0.000 0.980 643 D CA 1.006 55.014 54.000 0.014 0.000 0.842 643 D CB 0.098 40.683 40.800 -0.359 0.000 0.948 643 D HN 0.129 nan 8.370 nan 0.000 0.472 644 T N -0.093 114.474 114.554 0.022 0.000 2.925 644 T HA 0.654 5.011 4.350 0.011 0.000 0.285 644 T C -0.529 174.205 174.700 0.056 0.000 1.021 644 T CA -0.661 61.480 62.100 0.069 0.000 1.042 644 T CB 2.259 71.165 68.868 0.063 0.000 1.037 644 T HN -0.012 nan 8.240 nan 0.000 0.481 645 A N 0.980 123.841 122.820 0.068 0.000 2.408 645 A HA 0.752 5.078 4.320 0.011 0.000 0.295 645 A C 1.136 178.748 177.584 0.047 0.000 1.040 645 A CA -0.196 51.871 52.037 0.051 0.000 0.707 645 A CB 0.776 19.811 19.000 0.059 0.000 1.235 645 A HN 1.005 nan 8.150 nan 0.000 0.418 646 A N 1.721 124.557 122.820 0.028 0.000 2.004 646 A HA -0.135 4.192 4.320 0.011 0.000 0.229 646 A C 2.017 179.615 177.584 0.023 0.000 1.455 646 A CA 3.800 55.848 52.037 0.018 0.000 0.709 646 A CB -0.680 18.327 19.000 0.012 0.000 0.835 646 A HN 2.184 nan 8.150 nan 0.000 0.514 647 A N -2.318 120.524 122.820 0.037 0.000 2.016 647 A HA 0.295 4.622 4.320 0.011 0.000 0.202 647 A C 1.908 179.534 177.584 0.069 0.000 1.632 647 A CA 0.924 52.990 52.037 0.047 0.000 0.891 647 A CB -0.084 18.940 19.000 0.041 0.000 1.103 647 A HN 0.418 nan 8.150 nan 0.000 0.547 648 K N 0.134 120.574 120.400 0.067 0.000 1.984 648 K HA -0.029 4.298 4.320 0.011 0.000 0.209 648 K C 0.887 177.545 176.600 0.096 0.000 1.046 648 K CA 1.276 57.608 56.287 0.075 0.000 0.934 648 K CB -0.096 32.441 32.500 0.062 0.000 0.717 648 K HN 0.252 nan 8.250 nan 0.000 0.438 649 K N 2.127 122.589 120.400 0.102 0.000 2.339 649 K HA 0.105 4.432 4.320 0.011 0.000 0.264 649 K C -1.165 175.526 176.600 0.150 0.000 0.986 649 K CA -0.380 55.988 56.287 0.135 0.000 0.866 649 K CB 1.419 34.011 32.500 0.154 0.000 1.103 649 K HN 0.124 nan 8.250 nan 0.000 0.441 650 T N 0.765 115.430 114.554 0.184 0.000 2.918 650 T HA 0.224 4.581 4.350 0.011 0.000 0.286 650 T C 0.930 175.797 174.700 0.278 0.000 1.026 650 T CA -0.831 61.399 62.100 0.216 0.000 1.031 650 T CB 0.846 69.864 68.868 0.251 0.000 1.046 650 T HN 0.464 nan 8.240 nan 0.000 0.479 651 F N 3.032 123.040 119.950 0.097 0.000 2.106 651 F HA -0.080 4.455 4.527 0.012 0.000 0.299 651 F C -0.742 175.122 175.800 0.106 0.000 1.082 651 F CA 1.843 59.899 58.000 0.093 0.000 1.244 651 F CB -1.102 37.913 39.000 0.025 0.000 0.997 651 F HN 0.521 nan 8.300 nan 0.000 0.486 652 P HA -0.105 nan 4.420 nan 0.000 0.222 652 P C 1.095 178.344 177.300 -0.084 0.000 1.153 652 P CA 1.598 64.587 63.100 -0.186 0.000 0.798 652 P CB -0.062 31.494 31.700 -0.239 0.000 0.796 653 D N -0.174 120.247 120.400 0.035 0.000 2.077 653 D HA -0.149 4.498 4.640 0.011 0.000 0.196 653 D C 1.875 178.152 176.300 -0.037 0.000 0.986 653 D CA 0.915 54.929 54.000 0.024 0.000 0.829 653 D CB -1.043 39.807 40.800 0.083 0.000 0.983 653 D HN 0.077 nan 8.370 nan 0.000 0.453 654 F N 1.874 121.771 119.950 -0.088 0.000 2.111 654 F HA -0.262 4.272 4.527 0.012 0.000 0.300 654 F C 2.224 177.911 175.800 -0.188 0.000 1.088 654 F CA 1.360 59.302 58.000 -0.096 0.000 1.243 654 F CB -0.421 38.614 39.000 0.059 0.000 0.996 654 F HN -0.101 nan 8.300 nan 0.000 0.483 655 L N 0.026 121.087 121.223 -0.270 0.000 2.046 655 L HA -0.227 4.120 4.340 0.011 0.000 0.208 655 L C 2.449 179.125 176.870 -0.323 0.000 1.077 655 L CA 1.637 56.259 54.840 -0.363 0.000 0.747 655 L CB -0.809 40.988 42.059 -0.438 0.000 0.896 655 L HN 0.322 nan 8.230 nan 0.000 0.432 656 S N -1.824 113.711 115.700 -0.276 0.000 2.701 656 S HA 0.001 4.478 4.470 0.011 0.000 0.220 656 S C 1.220 175.640 174.600 -0.299 0.000 0.954 656 S CA 0.092 58.160 58.200 -0.220 0.000 0.936 656 S CB -0.101 63.026 63.200 -0.122 0.000 0.777 656 S HN 0.440 nan 8.310 nan 0.000 0.518 657 E N 0.556 120.442 120.200 -0.523 0.000 2.476 657 E HA 0.099 4.456 4.350 0.011 0.000 0.199 657 E C -0.535 175.573 176.600 -0.819 0.000 1.021 657 E CA 0.037 56.046 56.400 -0.651 0.000 0.907 657 E CB 0.316 29.551 29.700 -0.774 0.000 0.974 657 E HN 0.581 nan 8.360 nan 0.000 0.489 658 H N -0.349 118.439 119.070 -0.470 0.000 2.708 658 H HA 0.217 4.778 4.556 0.009 0.000 0.320 658 H C 0.390 175.370 175.328 -0.580 0.000 0.991 658 H CA -0.659 55.019 56.048 -0.617 0.000 1.243 658 H CB 1.750 30.910 29.762 -1.004 0.000 1.446 658 H HN -0.089 nan 8.280 nan 0.000 0.502 659 S N 2.169 117.684 115.700 -0.309 0.000 2.571 659 S HA -0.134 4.342 4.470 0.011 0.000 0.245 659 S C 1.547 175.951 174.600 -0.326 0.000 0.976 659 S CA 0.893 58.942 58.200 -0.251 0.000 0.954 659 S CB 0.011 63.109 63.200 -0.170 0.000 0.756 659 S HN 0.599 nan 8.310 nan 0.000 0.535 660 Q N -0.236 119.209 119.800 -0.592 0.000 2.432 660 Q HA 0.166 4.513 4.340 0.011 0.000 0.205 660 Q C -0.325 175.232 176.000 -0.739 0.000 0.945 660 Q CA 0.478 55.831 55.803 -0.750 0.000 0.924 660 Q CB 0.117 28.163 28.738 -1.153 0.000 1.016 660 Q HN 0.547 nan 8.270 nan 0.000 0.503 661 F N 0.073 119.729 119.950 -0.489 0.000 2.366 661 F HA 0.250 4.781 4.527 0.007 0.000 0.366 661 F C 0.442 176.042 175.800 -0.332 0.000 1.096 661 F CA -1.058 56.539 58.000 -0.670 0.000 1.060 661 F CB 1.061 39.413 39.000 -1.079 0.000 1.282 661 F HN -0.223 nan 8.300 nan 0.000 0.450 662 V N 1.161 121.138 119.914 0.105 0.000 2.906 662 V HA 0.101 4.228 4.120 0.011 0.000 0.221 662 V C 0.369 176.449 176.094 -0.023 0.000 1.147 662 V CA 0.131 62.439 62.300 0.013 0.000 1.235 662 V CB 0.063 31.906 31.823 0.032 0.000 1.000 662 V HN 0.508 nan 8.190 nan 0.000 0.510 663 N N 1.803 120.543 118.700 0.066 0.000 2.444 663 N HA 0.432 5.179 4.740 0.011 0.000 0.262 663 N C -0.757 174.625 175.510 -0.212 0.000 0.974 663 N CA -0.272 52.745 53.050 -0.054 0.000 0.933 663 N CB 1.552 40.041 38.487 0.004 0.000 1.137 663 N HN 0.232 nan 8.380 nan 0.000 0.498 664 L N 2.339 123.293 121.223 -0.449 0.000 2.452 664 L HA 0.311 4.657 4.340 0.011 0.000 0.267 664 L C -0.412 176.147 176.870 -0.518 0.000 1.188 664 L CA 0.160 54.425 54.840 -0.959 0.000 0.821 664 L CB 0.455 42.084 42.059 -0.718 0.000 1.102 664 L HN 0.422 nan 8.230 nan 0.000 0.470 665 L N 4.975 125.860 121.223 -0.563 0.000 2.321 665 L HA 0.365 4.712 4.340 0.011 0.000 0.272 665 L C -0.043 176.754 176.870 -0.121 0.000 1.050 665 L CA -0.226 54.369 54.840 -0.408 0.000 0.893 665 L CB 0.793 42.399 42.059 -0.755 0.000 1.272 665 L HN 0.746 nan 8.230 nan 0.000 0.435 666 Q N 2.914 122.764 119.800 0.083 0.000 2.340 666 Q HA 0.047 4.394 4.340 0.011 0.000 0.249 666 Q C -0.808 175.522 176.000 0.550 0.000 0.957 666 Q CA -0.386 55.569 55.803 0.254 0.000 0.882 666 Q CB 1.348 30.155 28.738 0.116 0.000 1.235 666 Q HN 0.588 nan 8.270 nan 0.000 0.439 667 W N 5.645 127.073 121.300 0.212 0.000 2.360 667 W HA 0.220 4.885 4.660 0.007 0.000 0.344 667 W C -1.276 175.220 176.519 -0.038 0.000 1.025 667 W CA -0.500 56.856 57.345 0.017 0.000 1.480 667 W CB 0.634 30.077 29.460 -0.029 0.000 1.350 667 W HN 0.603 nan 8.180 nan 0.000 0.382 668 T N 4.944 119.374 114.554 -0.208 0.000 2.950 668 T HA 0.351 4.707 4.350 0.011 0.000 0.288 668 T C -0.424 174.046 174.700 -0.382 0.000 1.035 668 T CA -0.674 61.290 62.100 -0.226 0.000 1.028 668 T CB 2.177 70.988 68.868 -0.096 0.000 1.109 668 T HN 0.167 nan 8.240 nan 0.000 0.514 669 K N 1.737 121.981 120.400 -0.259 0.000 2.159 669 K HA 0.384 4.711 4.320 0.011 0.000 0.266 669 K C -0.378 176.125 176.600 -0.161 0.000 0.975 669 K CA -0.744 55.399 56.287 -0.240 0.000 0.865 669 K CB 1.272 33.669 32.500 -0.171 0.000 1.087 669 K HN 0.528 nan 8.250 nan 0.000 0.446 670 D N 0.370 120.680 120.400 -0.150 0.000 2.478 670 D HA 0.145 4.792 4.640 0.011 0.000 0.263 670 D C 0.710 176.967 176.300 -0.072 0.000 1.153 670 D CA -0.217 53.724 54.000 -0.098 0.000 1.038 670 D CB 1.436 42.183 40.800 -0.089 0.000 1.120 670 D HN 0.385 nan 8.370 nan 0.000 0.564 671 T N 0.165 114.687 114.554 -0.052 0.000 2.915 671 T HA -0.072 4.284 4.350 0.011 0.000 0.269 671 T C 1.112 175.792 174.700 -0.033 0.000 1.071 671 T CA 0.754 62.831 62.100 -0.039 0.000 1.132 671 T CB -0.072 68.778 68.868 -0.029 0.000 0.878 671 T HN 0.302 nan 8.240 nan 0.000 0.479 672 N N 0.227 118.907 118.700 -0.034 0.000 2.313 672 N HA 0.186 4.932 4.740 0.011 0.000 0.207 672 N C 1.485 176.975 175.510 -0.033 0.000 1.141 672 N CA 0.569 53.603 53.050 -0.026 0.000 0.830 672 N CB 0.448 38.923 38.487 -0.019 0.000 1.008 672 N HN 0.530 nan 8.380 nan 0.000 0.481 673 G N 0.425 109.198 108.800 -0.046 0.000 2.245 673 G HA2 -0.341 3.626 3.960 0.011 0.000 0.264 673 G HA3 -0.341 3.626 3.960 0.011 0.000 0.264 673 G C 0.438 175.289 174.900 -0.080 0.000 0.985 673 G CA 0.380 45.445 45.100 -0.058 0.000 0.625 673 G HN 0.622 nan 8.290 nan 0.000 0.536 674 A N 1.315 124.091 122.820 -0.073 0.000 2.540 674 A HA 0.549 4.876 4.320 0.011 0.000 0.239 674 A C -1.401 176.064 177.584 -0.200 0.000 1.061 674 A CA 0.060 52.045 52.037 -0.086 0.000 0.758 674 A CB 0.135 19.107 19.000 -0.047 0.000 0.991 674 A HN 0.272 nan 8.150 nan 0.000 0.502 675 P HA 0.408 nan 4.420 nan 0.000 0.275 675 P C -0.350 176.456 177.300 -0.822 0.000 1.228 675 P CA -0.155 62.489 63.100 -0.760 0.000 0.786 675 P CB 0.754 31.841 31.700 -1.022 0.000 0.927 676 R N 1.082 121.063 120.500 -0.864 0.000 2.795 676 R HA 0.574 4.921 4.340 0.011 0.000 0.268 676 R C -1.499 174.633 176.300 -0.279 0.000 1.041 676 R CA -0.889 54.929 56.100 -0.470 0.000 0.927 676 R CB 1.095 31.279 30.300 -0.194 0.000 1.235 676 R HN 0.234 nan 8.270 nan 0.000 0.463 677 F N 0.935 120.889 119.950 0.008 0.000 2.375 677 F HA 0.619 5.156 4.527 0.016 0.000 0.361 677 F C -0.225 175.586 175.800 0.018 0.000 1.117 677 F CA -0.713 57.342 58.000 0.092 0.000 1.037 677 F CB 2.078 41.156 39.000 0.130 0.000 1.192 677 F HN 0.436 nan 8.300 nan 0.000 0.452 678 L N 4.012 125.376 121.223 0.234 0.000 2.372 678 L HA 0.516 4.862 4.340 0.011 0.000 0.274 678 L C -0.183 176.719 176.870 0.053 0.000 0.988 678 L CA -1.280 53.620 54.840 0.099 0.000 0.833 678 L CB 1.329 43.421 42.059 0.055 0.000 1.236 678 L HN 0.582 nan 8.230 nan 0.000 0.410 679 K N 5.049 125.455 120.400 0.011 0.000 2.163 679 K HA 0.389 4.715 4.320 0.011 0.000 0.267 679 K C -0.076 176.521 176.600 -0.005 0.000 1.098 679 K CA 0.203 56.472 56.287 -0.031 0.000 1.062 679 K CB -0.146 32.336 32.500 -0.031 0.000 1.033 679 K HN 0.665 nan 8.250 nan 0.000 0.396 680 L N 0.920 122.135 121.223 -0.012 0.000 2.777 680 L HA 0.225 4.572 4.340 0.011 0.000 0.195 680 L C 0.461 177.367 176.870 0.059 0.000 1.190 680 L CA -0.612 54.245 54.840 0.029 0.000 0.933 680 L CB 0.074 42.148 42.059 0.025 0.000 1.758 680 L HN 0.557 nan 8.230 nan 0.000 0.515 681 H N -0.668 118.401 119.070 -0.000 0.000 2.658 681 H HA 0.139 4.697 4.556 0.004 0.000 0.337 681 H C 0.513 175.871 175.328 0.051 0.000 1.009 681 H CA -0.605 55.458 56.048 0.025 0.000 1.231 681 H CB 1.270 31.046 29.762 0.022 0.000 1.508 681 H HN 0.421 nan 8.280 nan 0.000 0.517 682 K N 3.122 123.378 120.400 -0.240 0.000 2.206 682 K HA -0.327 3.999 4.320 0.011 0.000 0.211 682 K C 0.230 176.858 176.600 0.047 0.000 1.047 682 K CA 2.566 58.835 56.287 -0.031 0.000 0.933 682 K CB -0.004 32.475 32.500 -0.035 0.000 0.721 682 K HN 0.719 nan 8.250 nan 0.000 0.471 683 D N -0.611 119.909 120.400 0.200 0.000 2.213 683 D HA -0.048 4.598 4.640 0.011 0.000 0.205 683 D C 1.795 178.201 176.300 0.176 0.000 0.961 683 D CA 1.235 55.378 54.000 0.237 0.000 0.853 683 D CB -0.123 40.868 40.800 0.317 0.000 0.967 683 D HN 0.314 nan 8.370 nan 0.000 0.496 684 T N 1.075 115.752 114.554 0.205 0.000 2.737 684 T HA -0.061 4.295 4.350 0.011 0.000 0.265 684 T C 2.092 176.847 174.700 0.092 0.000 1.038 684 T CA 1.392 63.562 62.100 0.115 0.000 1.144 684 T CB -0.150 68.784 68.868 0.110 0.000 0.866 684 T HN 0.145 nan 8.240 nan 0.000 0.434 685 A N 1.210 124.085 122.820 0.091 0.000 1.877 685 A HA 0.069 4.396 4.320 0.011 0.000 0.216 685 A C 2.147 179.795 177.584 0.107 0.000 1.186 685 A CA 1.144 53.227 52.037 0.075 0.000 0.620 685 A CB -0.866 18.160 19.000 0.043 0.000 0.822 685 A HN 0.469 nan 8.150 nan 0.000 0.443 686 L N -0.040 121.247 121.223 0.107 0.000 2.622 686 L HA -0.021 4.325 4.340 0.011 0.000 0.233 686 L C 2.436 179.421 176.870 0.192 0.000 1.156 686 L CA 0.232 55.166 54.840 0.157 0.000 0.866 686 L CB -0.838 41.267 42.059 0.078 0.000 0.980 686 L HN 0.569 nan 8.230 nan 0.000 0.448 687 G N 1.140 110.012 108.800 0.120 0.000 2.853 687 G HA2 -0.481 3.485 3.960 0.011 0.000 0.234 687 G HA3 -0.481 3.485 3.960 0.011 0.000 0.234 687 G C 1.601 176.520 174.900 0.030 0.000 1.198 687 G CA 1.540 46.681 45.100 0.067 0.000 0.767 687 G HN 0.549 nan 8.290 nan 0.000 0.657 688 S N -0.180 115.511 115.700 -0.016 0.000 2.488 688 S HA -0.013 4.464 4.470 0.011 0.000 0.246 688 S C 1.812 176.154 174.600 -0.431 0.000 0.992 688 S CA 1.703 59.764 58.200 -0.231 0.000 0.963 688 S CB -0.358 62.634 63.200 -0.346 0.000 0.754 688 S HN 0.356 nan 8.310 nan 0.000 0.519 689 F N 1.451 121.357 119.950 -0.073 0.000 2.727 689 F HA 0.561 5.094 4.527 0.010 0.000 0.302 689 F C 1.570 177.330 175.800 -0.066 0.000 1.107 689 F CA -0.533 57.404 58.000 -0.105 0.000 1.277 689 F CB -0.517 38.399 39.000 -0.140 0.000 1.079 689 F HN 0.213 nan 8.300 nan 0.000 0.594 690 A N 2.141 125.029 122.820 0.112 0.000 2.577 690 A HA 0.200 4.526 4.320 0.011 0.000 0.233 690 A C -2.051 175.551 177.584 0.030 0.000 1.076 690 A CA -0.638 51.434 52.037 0.059 0.000 0.767 690 A CB -0.861 18.163 19.000 0.040 0.000 1.017 690 A HN 0.003 nan 8.150 nan 0.000 0.511 691 P HA 0.229 nan 4.420 nan 0.000 0.287 691 P C -1.028 176.273 177.300 0.001 0.000 1.307 691 P CA -0.229 62.878 63.100 0.011 0.000 0.777 691 P CB 0.500 32.204 31.700 0.006 0.000 0.883 692 K N 3.474 123.872 120.400 -0.003 0.000 2.307 692 K HA 0.073 4.399 4.320 0.011 0.000 0.285 692 K C 0.712 177.307 176.600 -0.007 0.000 1.073 692 K CA -0.154 56.127 56.287 -0.009 0.000 0.996 692 K CB 0.237 32.729 32.500 -0.014 0.000 0.994 692 K HN 0.331 nan 8.250 nan 0.000 0.452 693 R N 2.500 122.995 120.500 -0.008 0.000 2.473 693 R HA -0.072 4.275 4.340 0.011 0.000 0.315 693 R C 0.449 176.743 176.300 -0.009 0.000 0.972 693 R CA 0.332 56.426 56.100 -0.009 0.000 1.047 693 R CB 0.347 30.641 30.300 -0.010 0.000 0.932 693 R HN 0.625 nan 8.270 nan 0.000 0.411 694 T N 3.073 117.622 114.554 -0.007 0.000 2.688 694 T HA -0.011 4.346 4.350 0.011 0.000 0.237 694 T C 0.518 175.213 174.700 -0.008 0.000 1.120 694 T CA 0.904 63.000 62.100 -0.007 0.000 1.469 694 T CB -0.191 68.674 68.868 -0.005 0.000 1.032 694 T HN 0.777 nan 8.240 nan 0.000 0.405 695 A N 3.409 126.224 122.820 -0.007 0.000 2.498 695 A HA 0.380 4.706 4.320 0.011 0.000 0.239 695 A C -1.860 175.718 177.584 -0.009 0.000 1.068 695 A CA -1.052 50.980 52.037 -0.008 0.000 0.766 695 A CB -0.545 18.451 19.000 -0.007 0.000 1.003 695 A HN 0.395 nan 8.150 nan 0.000 0.497 696 P HA 0.151 nan 4.420 nan 0.000 0.271 696 P C -0.291 177.002 177.300 -0.012 0.000 1.233 696 P CA -0.288 62.806 63.100 -0.011 0.000 0.789 696 P CB 0.273 31.967 31.700 -0.011 0.000 0.951 697 V N 2.671 122.577 119.914 -0.013 0.000 2.539 697 V HA -0.038 4.089 4.120 0.011 0.000 0.300 697 V C -1.670 174.416 176.094 -0.013 0.000 1.019 697 V CA -0.496 61.795 62.300 -0.014 0.000 1.160 697 V CB -1.322 30.491 31.823 -0.016 0.000 0.901 697 V HN 0.585 nan 8.190 nan 0.000 0.481 698 P HA 0.248 nan 4.420 nan 0.000 0.268 698 P C -0.806 176.486 177.300 -0.012 0.000 1.204 698 P CA 0.049 63.142 63.100 -0.012 0.000 0.768 698 P CB 0.555 32.248 31.700 -0.012 0.000 0.842 699 V N 2.559 122.466 119.914 -0.011 0.000 2.488 699 V HA 0.641 4.767 4.120 0.011 0.000 0.293 699 V C 0.797 176.885 176.094 -0.010 0.000 1.027 699 V CA 0.478 62.772 62.300 -0.011 0.000 0.862 699 V CB 0.990 32.806 31.823 -0.011 0.000 1.008 699 V HN 0.888 nan 8.190 nan 0.000 0.428 700 G N 3.884 112.678 108.800 -0.010 0.000 2.905 700 G HA2 0.005 3.971 3.960 0.011 0.000 0.196 700 G HA3 0.005 3.971 3.960 0.011 0.000 0.196 700 G C 0.438 175.333 174.900 -0.009 0.000 1.044 700 G CA 0.209 45.304 45.100 -0.009 0.000 0.778 700 G HN 1.231 nan 8.290 nan 0.000 0.474 704 P HA 0.260 nan 4.420 nan 0.000 0.276 704 P C 0.446 177.730 177.300 -0.028 0.000 1.252 704 P CA -0.391 62.695 63.100 -0.023 0.000 0.802 704 P CB 0.932 32.619 31.700 -0.023 0.000 1.035 705 L N 0.327 121.531 121.223 -0.032 0.000 1.961 705 L HA -0.172 4.174 4.340 0.011 0.000 0.210 705 L C 2.487 179.328 176.870 -0.048 0.000 1.072 705 L CA 1.924 56.741 54.840 -0.038 0.000 0.749 705 L CB -0.666 41.369 42.059 -0.040 0.000 0.889 705 L HN 0.587 nan 8.230 nan 0.000 0.432 706 N N -1.889 116.777 118.700 -0.057 0.000 2.305 706 N HA -0.071 4.675 4.740 0.011 0.000 0.179 706 N C 0.837 176.306 175.510 -0.069 0.000 1.019 706 N CA 0.406 53.410 53.050 -0.075 0.000 0.869 706 N CB 0.592 39.020 38.487 -0.098 0.000 1.000 706 N HN 0.137 nan 8.380 nan 0.000 0.431 707 S N 0.000 115.666 115.700 -0.056 0.000 2.498 707 S HA 0.000 4.476 4.470 0.011 0.000 0.327 707 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 707 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 707 S HN 0.000 nan 8.310 nan 0.000 0.517