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 1o0v_1_A DATA FIRST_RESID 228 DATA SEQUENCE DFTPPTVKIL QSSCDGGGHF PPTIQLcLVS GYTPGTIQIT WLEDGQVMDV DATA SEQUENCE DLSTASTTQE GELASTQSEL TLSQKHWLSD RTYTcQVTYQ GHTFEDSTKK DATA SEQUENCE CADSNPRGVS AYLSRPSPFD LFIRKSPTIT cLVVDLAPSK GTVQLTWSRA DATA SEQUENCE SGKPVNHSTR KEEKQRNGTL TVTSTLPVGT RDWIEGETYQ cRVTHPHLPR DATA SEQUENCE ALMRSTTKTS GPRAAPEVYA FATPEWPGSR DKRTLAcLIQ NFMPEDISVQ DATA SEQUENCE WLHNEVQLPD ARHSTTQPRK TKGSGFFVFS RLEVTRAEWE QKDEFIcRAV DATA SEQUENCE HEAASPSQTV QRAVSVNP 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 228 D HA 0.000 nan 4.640 nan 0.000 0.175 228 D C 0.000 176.359 176.300 0.098 0.000 2.045 228 D CA 0.000 54.041 54.000 0.068 0.000 0.868 228 D CB 0.000 40.842 40.800 0.070 0.000 0.688 229 F N 2.204 122.162 119.950 0.014 0.000 2.471 229 F HA 0.520 5.047 4.527 -0.001 0.000 0.353 229 F C -0.414 175.391 175.800 0.009 0.000 1.113 229 F CA 0.671 58.688 58.000 0.028 0.000 1.262 229 F CB 1.147 40.175 39.000 0.047 0.000 1.146 229 F HN -0.193 nan 8.300 nan 0.000 0.578 230 T N 7.429 121.418 114.554 -0.942 0.000 2.930 230 T HA 0.322 4.672 4.350 -0.001 0.000 0.313 230 T C -2.703 171.335 174.700 -1.104 0.000 1.019 230 T CA -1.192 60.474 62.100 -0.723 0.000 1.004 230 T CB 1.387 70.025 68.868 -0.383 0.000 0.987 230 T HN 0.296 nan 8.240 nan 0.000 0.456 231 P HA 0.219 nan 4.420 nan 0.000 0.270 231 P C -2.480 174.398 177.300 -0.703 0.000 1.223 231 P CA -1.392 61.305 63.100 -0.671 0.000 0.785 231 P CB -0.256 31.370 31.700 -0.122 0.000 0.923 232 P HA 0.066 nan 4.420 nan 0.000 0.275 232 P C -0.633 176.211 177.300 -0.761 0.000 1.228 232 P CA 0.311 62.792 63.100 -1.031 0.000 0.786 232 P CB 0.539 31.301 31.700 -1.563 0.000 0.927 233 T N 1.755 116.048 114.554 -0.436 0.000 2.812 233 T HA 0.393 4.743 4.350 -0.001 0.000 0.282 233 T C -0.755 173.835 174.700 -0.183 0.000 0.990 233 T CA -0.529 61.423 62.100 -0.247 0.000 0.960 233 T CB 0.457 69.236 68.868 -0.148 0.000 0.948 233 T HN 0.063 nan 8.240 nan 0.000 0.438 234 V N 6.574 126.421 119.914 -0.112 0.000 2.427 234 V HA 0.701 4.820 4.120 -0.001 0.000 0.286 234 V C -0.088 175.989 176.094 -0.029 0.000 1.034 234 V CA -0.629 61.627 62.300 -0.074 0.000 0.893 234 V CB 1.339 33.136 31.823 -0.044 0.000 0.982 234 V HN 0.925 nan 8.190 nan 0.000 0.452 235 K N 4.730 125.118 120.400 -0.020 0.000 2.542 235 K HA 0.698 5.018 4.320 -0.001 0.000 0.259 235 K C -1.980 174.644 176.600 0.039 0.000 0.932 235 K CA -0.804 55.492 56.287 0.015 0.000 0.820 235 K CB 2.339 34.846 32.500 0.012 0.000 1.345 235 K HN 0.516 nan 8.250 nan 0.000 0.432 236 I N 3.264 123.881 120.570 0.078 0.000 2.433 236 I HA 0.336 4.506 4.170 -0.001 0.000 0.292 236 I C -0.981 175.201 176.117 0.108 0.000 1.001 236 I CA -1.311 60.066 61.300 0.128 0.000 1.119 236 I CB 1.535 39.658 38.000 0.204 0.000 1.289 236 I HN 0.447 nan 8.210 nan 0.000 0.438 237 L N 5.823 127.101 121.223 0.092 0.000 2.322 237 L HA 0.562 4.902 4.340 -0.001 0.000 0.269 237 L C -0.225 176.653 176.870 0.013 0.000 1.012 237 L CA -0.323 54.547 54.840 0.051 0.000 0.815 237 L CB 1.799 43.879 42.059 0.035 0.000 1.295 237 L HN 0.657 nan 8.230 nan 0.000 0.438 238 Q N -0.468 119.318 119.800 -0.024 0.000 2.501 238 Q HA 0.626 4.965 4.340 -0.001 0.000 0.288 238 Q C -1.177 174.759 176.000 -0.107 0.000 1.051 238 Q CA -0.889 54.843 55.803 -0.118 0.000 0.788 238 Q CB 1.496 30.126 28.738 -0.180 0.000 1.469 238 Q HN 0.441 nan 8.270 nan 0.000 0.416 239 S N 1.775 117.376 115.700 -0.165 0.000 2.552 239 S HA 0.150 4.619 4.470 -0.001 0.000 0.289 239 S C 0.045 174.601 174.600 -0.074 0.000 1.304 239 S CA 0.012 58.144 58.200 -0.114 0.000 1.063 239 S CB 0.293 63.411 63.200 -0.136 0.000 0.848 239 S HN 0.633 nan 8.310 nan 0.000 0.499 240 S N 1.792 117.461 115.700 -0.052 0.000 2.669 240 S HA 0.483 4.953 4.470 -0.001 0.000 0.270 240 S C 0.243 174.796 174.600 -0.079 0.000 1.225 240 S CA -0.931 57.239 58.200 -0.050 0.000 0.991 240 S CB 0.454 63.631 63.200 -0.039 0.000 0.987 240 S HN 0.684 nan 8.310 nan 0.000 0.552 241 C N 1.049 120.270 119.300 -0.132 0.000 2.422 241 C HA 0.450 4.910 4.460 -0.001 0.000 0.364 241 C C 1.083 175.997 174.990 -0.127 0.000 1.251 241 C CA -0.133 58.765 59.018 -0.201 0.000 2.441 241 C CB 0.074 27.591 27.740 -0.372 0.000 2.393 241 C HN 1.036 nan 8.230 nan 0.000 0.606 242 D N 0.206 120.543 120.400 -0.106 0.000 2.383 242 D HA 0.144 4.783 4.640 -0.001 0.000 0.233 242 D C 1.344 177.579 176.300 -0.107 0.000 1.233 242 D CA 1.286 55.247 54.000 -0.064 0.000 0.881 242 D CB 0.476 41.263 40.800 -0.020 0.000 1.212 242 D HN 0.702 nan 8.370 nan 0.000 0.467 243 G N 0.733 109.490 108.800 -0.073 0.000 2.559 243 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.216 243 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.216 243 G C 0.983 175.811 174.900 -0.119 0.000 1.126 243 G CA 0.496 45.552 45.100 -0.073 0.000 0.778 243 G HN 0.494 nan 8.290 nan 0.000 0.543 244 G N -0.828 107.851 108.800 -0.202 0.000 3.690 244 G HA2 0.426 4.386 3.960 -0.001 0.000 0.283 244 G HA3 0.426 4.386 3.960 -0.001 0.000 0.283 244 G C 1.032 175.591 174.900 -0.567 0.000 1.057 244 G CA 0.272 45.162 45.100 -0.350 0.000 0.821 244 G HN 1.104 nan 8.290 nan 0.000 0.526 245 G N 0.206 108.788 108.800 -0.363 0.000 2.225 245 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.267 245 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.267 245 G C 0.085 174.782 174.900 -0.339 0.000 1.024 245 G CA 0.363 45.268 45.100 -0.324 0.000 0.784 245 G HN 0.756 nan 8.290 nan 0.000 0.507 246 H N -1.403 117.580 119.070 -0.144 0.000 2.467 246 H HA 0.566 5.122 4.556 -0.001 0.000 0.331 246 H C 0.271 175.511 175.328 -0.147 0.000 1.120 246 H CA -0.912 55.079 56.048 -0.095 0.000 1.270 246 H CB 0.767 30.526 29.762 -0.004 0.000 1.466 246 H HN 0.144 nan 8.280 nan 0.000 0.504 247 F N 2.635 122.697 119.950 0.187 0.000 2.418 247 F HA 0.175 4.701 4.527 -0.001 0.000 0.341 247 F C -1.676 174.171 175.800 0.078 0.000 1.120 247 F CA -1.757 56.317 58.000 0.122 0.000 1.232 247 F CB 0.306 39.396 39.000 0.150 0.000 1.175 247 F HN 0.431 nan 8.300 nan 0.000 0.569 248 P HA 0.100 nan 4.420 nan 0.000 0.274 248 P C -1.937 175.419 177.300 0.093 0.000 1.246 248 P CA -1.067 62.095 63.100 0.104 0.000 0.795 248 P CB 0.231 31.958 31.700 0.044 0.000 1.006 249 P HA -0.117 nan 4.420 nan 0.000 0.215 249 P C 0.182 177.483 177.300 0.002 0.000 1.153 249 P CA 1.862 64.975 63.100 0.022 0.000 0.853 249 P CB -0.218 31.483 31.700 0.002 0.000 0.788 250 T N -2.771 111.771 114.554 -0.020 0.000 2.907 250 T HA 0.636 4.985 4.350 -0.001 0.000 0.292 250 T C -0.501 174.140 174.700 -0.099 0.000 1.043 250 T CA -0.887 61.176 62.100 -0.061 0.000 1.003 250 T CB 1.596 70.417 68.868 -0.079 0.000 1.084 250 T HN -0.271 nan 8.240 nan 0.000 0.483 251 I N 2.399 122.862 120.570 -0.178 0.000 2.362 251 I HA 0.469 4.638 4.170 -0.001 0.000 0.289 251 I C 0.301 176.201 176.117 -0.363 0.000 0.994 251 I CA -0.277 60.829 61.300 -0.323 0.000 1.158 251 I CB 1.579 39.212 38.000 -0.612 0.000 1.315 251 I HN 0.682 nan 8.210 nan 0.000 0.451 252 Q N 4.185 123.799 119.800 -0.310 0.000 2.386 252 Q HA 0.845 5.185 4.340 -0.001 0.000 0.172 252 Q C -1.335 174.470 176.000 -0.325 0.000 1.009 252 Q CA -0.667 54.964 55.803 -0.286 0.000 1.039 252 Q CB 1.097 29.729 28.738 -0.176 0.000 1.544 252 Q HN 0.477 nan 8.270 nan 0.000 0.515 253 L N -0.352 120.917 121.223 0.076 0.000 2.905 253 L HA 0.350 4.690 4.340 -0.001 0.000 0.260 253 L C -2.050 174.958 176.870 0.231 0.000 0.933 253 L CA -0.377 54.555 54.840 0.153 0.000 1.034 253 L CB 1.263 43.361 42.059 0.065 0.000 1.550 253 L HN 0.757 nan 8.230 nan 0.000 0.480 254 c N 6.181 124.973 118.600 0.320 0.000 2.347 254 c HA 0.744 5.314 4.570 -0.001 0.000 0.353 254 c C -0.263 173.861 174.090 0.057 0.000 1.273 254 c CA -0.554 55.860 56.329 0.142 0.000 1.861 254 c CB -0.501 41.964 42.510 -0.074 0.000 2.420 254 c HN 0.757 nan 8.230 nan 0.000 0.542 255 L N 6.638 127.873 121.223 0.020 0.000 2.333 255 L HA 0.557 4.897 4.340 -0.001 0.000 0.280 255 L C -0.514 176.335 176.870 -0.035 0.000 1.004 255 L CA -0.520 54.323 54.840 0.005 0.000 0.820 255 L CB 1.754 43.822 42.059 0.015 0.000 1.247 255 L HN 0.381 nan 8.230 nan 0.000 0.416 256 V N 1.827 121.719 119.914 -0.037 0.000 2.250 256 V HA 0.279 4.398 4.120 -0.001 0.000 0.268 256 V C 0.214 176.328 176.094 0.034 0.000 1.043 256 V CA -0.308 61.934 62.300 -0.095 0.000 0.814 256 V CB 0.769 32.468 31.823 -0.207 0.000 1.072 256 V HN 0.777 nan 8.190 nan 0.000 0.451 257 S N 2.199 117.906 115.700 0.011 0.000 2.652 257 S HA 0.595 5.064 4.470 -0.001 0.000 0.270 257 S C 1.084 175.706 174.600 0.038 0.000 1.243 257 S CA 0.113 58.333 58.200 0.033 0.000 0.999 257 S CB 1.399 64.592 63.200 -0.011 0.000 0.973 257 S HN 1.325 nan 8.310 nan 0.000 0.544 258 G N 1.899 110.678 108.800 -0.036 0.000 2.130 258 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.234 258 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.234 258 G C -0.485 174.330 174.900 -0.142 0.000 0.562 258 G CA 1.042 46.069 45.100 -0.121 0.000 1.039 258 G HN 0.783 nan 8.290 nan 0.000 0.378 259 Y N -1.608 118.535 120.300 -0.262 0.000 2.581 259 Y HA 0.745 5.295 4.550 -0.001 0.000 0.345 259 Y C 0.328 176.047 175.900 -0.301 0.000 1.036 259 Y CA -1.412 56.443 58.100 -0.408 0.000 1.042 259 Y CB 0.606 38.709 38.460 -0.594 0.000 1.289 259 Y HN 0.150 nan 8.280 nan 0.000 0.471 260 T N 5.277 119.644 114.554 -0.311 0.000 2.792 260 T HA 0.139 4.488 4.350 -0.001 0.000 0.286 260 T C -2.444 172.343 174.700 0.146 0.000 0.970 260 T CA -0.415 61.632 62.100 -0.088 0.000 1.187 260 T CB -0.189 68.721 68.868 0.070 0.000 0.915 260 T HN 0.427 nan 8.240 nan 0.000 0.529 261 P HA 0.229 nan 4.420 nan 0.000 0.267 261 P C 0.403 177.910 177.300 0.345 0.000 1.175 261 P CA 0.595 63.740 63.100 0.076 0.000 0.763 261 P CB 0.386 32.085 31.700 -0.002 0.000 0.795 262 G N 0.217 109.250 108.800 0.388 0.000 2.322 262 G HA2 0.414 4.373 3.960 -0.001 0.000 0.295 262 G HA3 0.414 4.373 3.960 -0.001 0.000 0.295 262 G C -0.980 174.002 174.900 0.137 0.000 1.369 262 G CA -0.339 44.879 45.100 0.197 0.000 0.821 262 G HN 0.581 nan 8.290 nan 0.000 0.536 263 T N -1.180 113.365 114.554 -0.015 0.000 2.853 263 T HA 0.557 4.906 4.350 -0.001 0.000 0.298 263 T C 0.111 174.831 174.700 0.033 0.000 0.978 263 T CA 0.050 62.157 62.100 0.011 0.000 1.152 263 T CB 0.644 69.498 68.868 -0.023 0.000 0.914 263 T HN 0.993 nan 8.240 nan 0.000 0.539 264 I N 1.841 122.467 120.570 0.094 0.000 2.894 264 I HA 0.552 4.722 4.170 -0.001 0.000 0.302 264 I C -1.267 174.889 176.117 0.066 0.000 1.188 264 I CA -0.920 60.443 61.300 0.105 0.000 1.014 264 I CB 2.313 40.395 38.000 0.138 0.000 1.242 264 I HN 0.839 nan 8.210 nan 0.000 0.430 265 Q N 6.050 125.878 119.800 0.047 0.000 2.340 265 Q HA 0.546 4.886 4.340 -0.001 0.000 0.276 265 Q C -2.134 173.866 176.000 -0.000 0.000 1.048 265 Q CA -0.683 55.138 55.803 0.029 0.000 0.832 265 Q CB 2.692 31.447 28.738 0.028 0.000 1.373 265 Q HN 0.635 nan 8.270 nan 0.000 0.409 266 I N 2.466 123.027 120.570 -0.015 0.000 2.418 266 I HA 0.414 4.583 4.170 -0.001 0.000 0.287 266 I C -0.732 175.337 176.117 -0.079 0.000 1.008 266 I CA -0.467 60.783 61.300 -0.084 0.000 1.104 266 I CB 2.325 40.260 38.000 -0.108 0.000 1.264 266 I HN 0.532 nan 8.210 nan 0.000 0.438 267 T N 4.045 118.519 114.554 -0.133 0.000 2.893 267 T HA 0.457 4.807 4.350 -0.001 0.000 0.291 267 T C -1.268 173.351 174.700 -0.135 0.000 1.028 267 T CA -0.494 61.576 62.100 -0.051 0.000 0.995 267 T CB 1.323 70.194 68.868 0.005 0.000 1.051 267 T HN 0.307 nan 8.240 nan 0.000 0.470 268 W N 2.286 123.629 121.300 0.072 0.000 2.520 268 W HA 0.702 5.362 4.660 -0.001 0.000 0.323 268 W C -0.767 175.809 176.519 0.097 0.000 1.062 268 W CA -0.808 56.597 57.345 0.100 0.000 1.215 268 W CB 0.985 30.518 29.460 0.122 0.000 1.340 268 W HN 0.290 nan 8.180 nan 0.000 0.516 269 L N 2.274 123.713 121.223 0.360 0.000 2.346 269 L HA 0.506 4.845 4.340 -0.001 0.000 0.276 269 L C -0.292 176.679 176.870 0.169 0.000 1.006 269 L CA -1.080 53.882 54.840 0.202 0.000 0.817 269 L CB 1.994 44.114 42.059 0.102 0.000 1.272 269 L HN 0.403 nan 8.230 nan 0.000 0.421 270 E N 3.110 123.329 120.200 0.030 0.000 2.145 270 E HA 0.133 4.482 4.350 -0.001 0.000 0.262 270 E C -1.056 175.419 176.600 -0.209 0.000 0.883 270 E CA -0.498 55.761 56.400 -0.235 0.000 0.748 270 E CB 0.817 30.438 29.700 -0.132 0.000 1.140 270 E HN 0.593 nan 8.360 nan 0.000 0.417 271 D N 4.005 124.248 120.400 -0.261 0.000 2.697 271 D HA -0.208 4.432 4.640 -0.001 0.000 0.238 271 D C 0.748 176.995 176.300 -0.088 0.000 1.152 271 D CA 1.565 55.466 54.000 -0.165 0.000 0.666 271 D CB -1.157 39.542 40.800 -0.169 0.000 1.037 271 D HN 1.013 nan 8.370 nan 0.000 0.423 272 G N -0.238 108.529 108.800 -0.056 0.000 2.212 272 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.266 272 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.266 272 G C 0.263 175.156 174.900 -0.010 0.000 0.978 272 G CA 0.763 45.848 45.100 -0.026 0.000 0.632 272 G HN 0.522 nan 8.290 nan 0.000 0.537 273 Q N -0.315 119.480 119.800 -0.009 0.000 2.309 273 Q HA 0.611 4.951 4.340 -0.001 0.000 0.264 273 Q C 0.068 176.096 176.000 0.047 0.000 1.008 273 Q CA -0.941 54.869 55.803 0.011 0.000 0.853 273 Q CB 2.786 31.523 28.738 -0.001 0.000 1.314 273 Q HN 0.131 nan 8.270 nan 0.000 0.448 274 V N 3.526 123.473 119.914 0.054 0.000 2.521 274 V HA 0.059 4.178 4.120 -0.001 0.000 0.286 274 V C 0.295 176.448 176.094 0.099 0.000 1.034 274 V CA 0.398 62.749 62.300 0.084 0.000 1.045 274 V CB 0.184 32.046 31.823 0.065 0.000 0.974 274 V HN 0.740 nan 8.190 nan 0.000 0.480 275 M N 3.240 122.929 119.600 0.150 0.000 2.288 275 M HA 0.290 4.770 4.480 -0.001 0.000 0.334 275 M C 0.202 176.577 176.300 0.124 0.000 1.150 275 M CA -0.545 54.843 55.300 0.147 0.000 1.118 275 M CB 0.436 33.157 32.600 0.202 0.000 1.501 275 M HN 0.532 nan 8.290 nan 0.000 0.462 276 D N 1.720 122.177 120.400 0.096 0.000 2.531 276 D HA -0.062 4.578 4.640 -0.001 0.000 0.239 276 D C 1.029 177.380 176.300 0.086 0.000 1.144 276 D CA 0.173 54.220 54.000 0.077 0.000 0.869 276 D CB 1.175 42.011 40.800 0.060 0.000 1.160 276 D HN 0.488 nan 8.370 nan 0.000 0.484 277 V N 3.417 123.379 119.914 0.081 0.000 2.453 277 V HA -0.269 3.851 4.120 -0.001 0.000 0.252 277 V C 1.527 177.664 176.094 0.072 0.000 1.068 277 V CA 2.121 64.473 62.300 0.087 0.000 1.070 277 V CB -0.267 31.598 31.823 0.070 0.000 0.664 277 V HN 0.550 nan 8.190 nan 0.000 0.461 278 D N -0.151 120.281 120.400 0.053 0.000 2.309 278 D HA -0.180 4.460 4.640 -0.001 0.000 0.212 278 D C 1.943 178.259 176.300 0.026 0.000 0.968 278 D CA 1.224 55.246 54.000 0.037 0.000 0.882 278 D CB -0.253 40.564 40.800 0.028 0.000 0.918 278 D HN 0.535 nan 8.370 nan 0.000 0.503 279 L N 0.604 121.845 121.223 0.029 0.000 2.341 279 L HA 0.030 4.370 4.340 -0.001 0.000 0.214 279 L C 0.969 177.816 176.870 -0.037 0.000 1.115 279 L CA 0.278 55.113 54.840 -0.008 0.000 0.820 279 L CB -0.057 41.996 42.059 -0.010 0.000 0.944 279 L HN -0.006 nan 8.230 nan 0.000 0.452 280 S N -1.555 114.163 115.700 0.029 0.000 2.532 280 S HA 0.395 4.865 4.470 -0.001 0.000 0.299 280 S C -0.379 174.285 174.600 0.107 0.000 1.105 280 S CA -0.607 57.631 58.200 0.064 0.000 1.018 280 S CB 2.090 65.427 63.200 0.228 0.000 1.021 280 S HN -0.007 nan 8.310 nan 0.000 0.483 281 T N 2.110 116.717 114.554 0.087 0.000 2.749 281 T HA 0.667 5.016 4.350 -0.001 0.000 0.287 281 T C -0.170 174.594 174.700 0.106 0.000 0.970 281 T CA -0.314 61.833 62.100 0.079 0.000 0.980 281 T CB 0.106 69.000 68.868 0.044 0.000 0.924 281 T HN 1.126 nan 8.240 nan 0.000 0.456 282 A N 4.050 126.930 122.820 0.099 0.000 2.350 282 A HA 0.840 5.160 4.320 -0.001 0.000 0.324 282 A C -0.073 177.553 177.584 0.070 0.000 1.118 282 A CA -0.706 51.388 52.037 0.095 0.000 0.783 282 A CB 1.301 20.360 19.000 0.098 0.000 1.236 282 A HN 1.172 nan 8.150 nan 0.000 0.457 283 S N 0.404 116.144 115.700 0.066 0.000 2.536 283 S HA 0.789 5.258 4.470 -0.001 0.000 0.271 283 S C -0.645 173.990 174.600 0.059 0.000 1.134 283 S CA -0.134 58.100 58.200 0.055 0.000 0.897 283 S CB 1.666 64.893 63.200 0.045 0.000 1.094 283 S HN 1.691 nan 8.310 nan 0.000 0.473 284 T N 0.789 115.379 114.554 0.059 0.000 2.893 284 T HA 0.819 5.169 4.350 -0.001 0.000 0.293 284 T C -0.572 174.152 174.700 0.040 0.000 1.027 284 T CA -0.063 62.077 62.100 0.067 0.000 0.988 284 T CB 1.556 70.486 68.868 0.104 0.000 1.043 284 T HN 1.410 nan 8.240 nan 0.000 0.461 285 T N 1.451 116.018 114.554 0.021 0.000 2.896 285 T HA 0.686 5.035 4.350 -0.001 0.000 0.297 285 T C -0.866 173.813 174.700 -0.036 0.000 1.108 285 T CA -0.857 61.242 62.100 -0.003 0.000 1.004 285 T CB 2.088 70.954 68.868 -0.003 0.000 1.159 285 T HN 0.814 nan 8.240 nan 0.000 0.499 286 Q N -0.015 119.759 119.800 -0.043 0.000 2.399 286 Q HA 0.650 4.990 4.340 -0.001 0.000 0.276 286 Q C -1.668 174.296 176.000 -0.060 0.000 1.098 286 Q CA -0.710 55.049 55.803 -0.074 0.000 0.827 286 Q CB 1.950 30.644 28.738 -0.074 0.000 1.386 286 Q HN 0.779 nan 8.270 nan 0.000 0.443 287 E N 1.398 121.553 120.200 -0.074 0.000 2.378 287 E HA 0.478 4.828 4.350 -0.001 0.000 0.282 287 E C -0.289 176.274 176.600 -0.062 0.000 0.910 287 E CA 0.523 56.889 56.400 -0.057 0.000 0.816 287 E CB 0.848 30.517 29.700 -0.052 0.000 1.359 287 E HN 0.868 nan 8.360 nan 0.000 0.397 288 G N 4.312 113.083 108.800 -0.048 0.000 2.556 288 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.283 288 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.283 288 G C 0.824 175.692 174.900 -0.052 0.000 1.177 288 G CA 0.403 45.477 45.100 -0.044 0.000 0.978 288 G HN 0.552 nan 8.290 nan 0.000 0.554 289 E N 0.085 120.252 120.200 -0.056 0.000 2.435 289 E HA 0.345 4.695 4.350 -0.001 0.000 0.195 289 E C 1.125 177.667 176.600 -0.096 0.000 1.029 289 E CA 0.433 56.799 56.400 -0.057 0.000 0.865 289 E CB -0.069 29.606 29.700 -0.042 0.000 0.833 289 E HN 0.475 nan 8.360 nan 0.000 0.510 290 L N -0.418 120.725 121.223 -0.134 0.000 2.323 290 L HA 0.722 5.062 4.340 -0.001 0.000 0.265 290 L C -0.401 176.302 176.870 -0.278 0.000 1.012 290 L CA -1.194 53.511 54.840 -0.225 0.000 0.820 290 L CB 1.957 43.884 42.059 -0.219 0.000 1.334 290 L HN -0.127 nan 8.230 nan 0.000 0.427 291 A N 0.844 123.362 122.820 -0.503 0.000 2.330 291 A HA 0.902 5.221 4.320 -0.001 0.000 0.329 291 A C -0.836 176.421 177.584 -0.545 0.000 1.135 291 A CA -0.446 51.289 52.037 -0.504 0.000 0.817 291 A CB 1.625 20.294 19.000 -0.552 0.000 1.269 291 A HN 0.573 nan 8.150 nan 0.000 0.469 292 S N -0.200 115.382 115.700 -0.196 0.000 2.548 292 S HA 0.741 5.210 4.470 -0.001 0.000 0.276 292 S C -0.489 174.171 174.600 0.100 0.000 1.129 292 S CA -0.321 57.882 58.200 0.005 0.000 0.931 292 S CB 1.765 64.951 63.200 -0.022 0.000 1.068 292 S HN 1.260 nan 8.310 nan 0.000 0.480 293 T N 1.183 115.845 114.554 0.179 0.000 2.903 293 T HA 0.749 5.098 4.350 -0.001 0.000 0.299 293 T C -1.665 173.076 174.700 0.069 0.000 1.093 293 T CA -0.612 61.560 62.100 0.119 0.000 1.002 293 T CB 1.639 70.596 68.868 0.149 0.000 1.127 293 T HN 0.759 nan 8.240 nan 0.000 0.488 294 Q N 0.940 120.776 119.800 0.061 0.000 2.456 294 Q HA 0.761 5.101 4.340 -0.001 0.000 0.284 294 Q C -1.409 174.645 176.000 0.090 0.000 1.061 294 Q CA -1.127 54.713 55.803 0.062 0.000 0.799 294 Q CB 2.067 30.841 28.738 0.061 0.000 1.445 294 Q HN 0.569 nan 8.270 nan 0.000 0.411 295 S N 0.158 115.942 115.700 0.140 0.000 2.619 295 S HA 0.332 4.802 4.470 -0.001 0.000 0.280 295 S C -1.714 173.097 174.600 0.351 0.000 1.150 295 S CA -0.551 57.794 58.200 0.242 0.000 0.978 295 S CB 1.584 64.947 63.200 0.272 0.000 1.041 295 S HN 0.662 nan 8.310 nan 0.000 0.485 296 E N 3.708 124.044 120.200 0.227 0.000 2.171 296 E HA 0.595 4.945 4.350 -0.001 0.000 0.271 296 E C -1.496 175.075 176.600 -0.049 0.000 0.916 296 E CA -0.784 55.678 56.400 0.102 0.000 0.774 296 E CB 1.187 30.903 29.700 0.027 0.000 1.128 296 E HN 0.530 nan 8.360 nan 0.000 0.403 297 L N 3.732 124.762 121.223 -0.322 0.000 2.341 297 L HA 0.502 4.841 4.340 -0.001 0.000 0.278 297 L C -1.091 175.503 176.870 -0.459 0.000 1.005 297 L CA -0.128 54.351 54.840 -0.602 0.000 0.818 297 L CB 2.138 43.314 42.059 -1.472 0.000 1.259 297 L HN 0.498 nan 8.230 nan 0.000 0.418 298 T N 5.841 120.198 114.554 -0.328 0.000 2.794 298 T HA 0.656 5.005 4.350 -0.001 0.000 0.280 298 T C -0.326 174.221 174.700 -0.255 0.000 0.987 298 T CA -0.389 61.555 62.100 -0.260 0.000 0.993 298 T CB 0.943 69.713 68.868 -0.163 0.000 0.939 298 T HN 0.441 nan 8.240 nan 0.000 0.449 299 L N 2.149 123.216 121.223 -0.261 0.000 2.341 299 L HA 0.610 4.950 4.340 -0.001 0.000 0.267 299 L C 0.657 177.462 176.870 -0.108 0.000 1.009 299 L CA -1.176 53.554 54.840 -0.183 0.000 0.819 299 L CB 2.069 43.973 42.059 -0.259 0.000 1.323 299 L HN 0.728 nan 8.230 nan 0.000 0.425 300 S N 0.177 115.832 115.700 -0.076 0.000 2.565 300 S HA 0.070 4.539 4.470 -0.001 0.000 0.276 300 S C 0.667 175.263 174.600 -0.007 0.000 1.326 300 S CA -0.412 57.725 58.200 -0.104 0.000 1.045 300 S CB 1.532 64.575 63.200 -0.262 0.000 0.918 300 S HN 0.801 nan 8.310 nan 0.000 0.505 301 Q N 1.957 121.756 119.800 -0.001 0.000 2.135 301 Q HA -0.228 4.112 4.340 -0.001 0.000 0.204 301 Q C 2.011 178.041 176.000 0.051 0.000 0.981 301 Q CA 1.809 57.641 55.803 0.047 0.000 0.856 301 Q CB -0.185 28.579 28.738 0.043 0.000 0.902 301 Q HN 0.909 nan 8.270 nan 0.000 0.425 302 K N -0.703 119.708 120.400 0.019 0.000 2.032 302 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 302 K C 1.773 178.457 176.600 0.140 0.000 1.048 302 K CA 1.729 58.037 56.287 0.036 0.000 0.927 302 K CB -0.193 32.307 32.500 0.001 0.000 0.712 302 K HN 0.469 nan 8.250 nan 0.000 0.441 303 H N -1.387 117.719 119.070 0.060 0.000 2.326 303 H HA -0.179 4.376 4.556 -0.001 0.000 0.301 303 H C 1.900 177.331 175.328 0.172 0.000 1.081 303 H CA 1.135 57.252 56.048 0.114 0.000 1.334 303 H CB -0.120 29.732 29.762 0.150 0.000 1.385 303 H HN 0.472 nan 8.280 nan 0.000 0.504 304 W N 1.675 123.024 121.300 0.082 0.000 2.342 304 W HA -0.176 4.484 4.660 -0.001 0.000 0.297 304 W C 1.242 177.719 176.519 -0.070 0.000 1.213 304 W CA 1.031 58.371 57.345 -0.009 0.000 1.251 304 W CB -0.164 29.216 29.460 -0.133 0.000 1.136 304 W HN 0.185 nan 8.180 nan 0.000 0.526 305 L N 1.479 122.611 121.223 -0.152 0.000 2.478 305 L HA -0.143 4.197 4.340 -0.001 0.000 0.223 305 L C 2.512 179.262 176.870 -0.200 0.000 1.140 305 L CA 1.225 55.884 54.840 -0.300 0.000 0.842 305 L CB -0.630 41.295 42.059 -0.224 0.000 0.953 305 L HN -0.040 nan 8.230 nan 0.000 0.452 306 S N -2.376 113.261 115.700 -0.106 0.000 2.607 306 S HA -0.076 4.394 4.470 -0.001 0.000 0.224 306 S C 0.578 175.102 174.600 -0.128 0.000 0.969 306 S CA 0.322 58.473 58.200 -0.080 0.000 0.927 306 S CB -0.183 63.004 63.200 -0.021 0.000 0.772 306 S HN 0.435 nan 8.310 nan 0.000 0.533 307 D N 0.433 120.708 120.400 -0.208 0.000 3.041 307 D HA -0.136 4.504 4.640 -0.001 0.000 0.220 307 D C -0.123 176.064 176.300 -0.188 0.000 1.157 307 D CA 0.585 54.449 54.000 -0.227 0.000 0.876 307 D CB -1.156 39.544 40.800 -0.166 0.000 1.107 307 D HN 0.568 nan 8.370 nan 0.000 0.422 308 R N 0.071 120.475 120.500 -0.161 0.000 2.543 308 R HA 0.412 4.751 4.340 -0.001 0.000 0.277 308 R C 0.178 176.293 176.300 -0.308 0.000 1.074 308 R CA 0.215 56.169 56.100 -0.243 0.000 1.076 308 R CB 0.727 30.851 30.300 -0.295 0.000 0.993 308 R HN -0.015 nan 8.270 nan 0.000 0.459 309 T N 2.881 117.224 114.554 -0.352 0.000 2.837 309 T HA 0.308 4.658 4.350 -0.001 0.000 0.285 309 T C -0.870 173.602 174.700 -0.381 0.000 0.984 309 T CA -0.246 61.726 62.100 -0.213 0.000 1.049 309 T CB 0.401 69.208 68.868 -0.102 0.000 0.947 309 T HN 0.289 nan 8.240 nan 0.000 0.472 310 Y N 1.166 121.579 120.300 0.189 0.000 2.341 310 Y HA 0.438 4.988 4.550 -0.001 0.000 0.338 310 Y C 0.728 176.822 175.900 0.324 0.000 0.965 310 Y CA -0.893 57.380 58.100 0.289 0.000 1.108 310 Y CB 1.649 40.324 38.460 0.357 0.000 1.180 310 Y HN 0.505 nan 8.280 nan 0.000 0.458 311 T N 2.540 117.326 114.554 0.386 0.000 2.797 311 T HA 0.227 4.576 4.350 -0.001 0.000 0.279 311 T C -0.889 173.859 174.700 0.081 0.000 0.991 311 T CA -0.536 61.694 62.100 0.216 0.000 0.979 311 T CB 0.898 69.825 68.868 0.098 0.000 0.943 311 T HN 0.768 nan 8.240 nan 0.000 0.444 312 c N 4.963 123.455 118.600 -0.179 0.000 2.246 312 c HA 0.477 5.047 4.570 -0.001 0.000 0.329 312 c C 0.315 174.217 174.090 -0.313 0.000 1.221 312 c CA -0.457 55.480 56.329 -0.652 0.000 1.697 312 c CB -1.062 40.998 42.510 -0.751 0.000 2.312 312 c HN 0.935 nan 8.230 nan 0.000 0.509 313 Q N 5.114 124.749 119.800 -0.275 0.000 2.347 313 Q HA 0.610 4.950 4.340 -0.001 0.000 0.262 313 Q C -1.285 174.654 176.000 -0.101 0.000 0.980 313 Q CA -0.362 55.368 55.803 -0.122 0.000 0.867 313 Q CB 1.242 29.941 28.738 -0.064 0.000 1.242 313 Q HN 0.728 nan 8.270 nan 0.000 0.453 314 V N 3.420 123.323 119.914 -0.019 0.000 2.513 314 V HA 0.463 4.582 4.120 -0.001 0.000 0.299 314 V C -0.297 175.899 176.094 0.169 0.000 1.035 314 V CA -0.601 61.719 62.300 0.035 0.000 0.889 314 V CB 1.953 33.779 31.823 0.006 0.000 0.988 314 V HN 0.815 nan 8.190 nan 0.000 0.440 315 T N 4.609 119.248 114.554 0.141 0.000 2.977 315 T HA 0.351 4.701 4.350 -0.001 0.000 0.346 315 T C -0.956 173.884 174.700 0.232 0.000 1.140 315 T CA -0.202 62.008 62.100 0.183 0.000 1.040 315 T CB 0.098 69.010 68.868 0.074 0.000 1.046 315 T HN 0.556 nan 8.240 nan 0.000 0.494 316 Y N 3.593 124.044 120.300 0.252 0.000 2.335 316 Y HA 0.298 4.848 4.550 -0.001 0.000 0.339 316 Y C 0.671 176.737 175.900 0.275 0.000 0.987 316 Y CA -0.660 57.539 58.100 0.164 0.000 1.140 316 Y CB 0.666 39.119 38.460 -0.011 0.000 1.173 316 Y HN 0.508 nan 8.280 nan 0.000 0.486 317 Q N 4.748 124.340 119.800 -0.347 0.000 2.453 317 Q HA -0.235 4.105 4.340 -0.001 0.000 0.294 317 Q C 1.148 177.167 176.000 0.031 0.000 1.295 317 Q CA 1.405 57.061 55.803 -0.246 0.000 0.853 317 Q CB -1.741 26.749 28.738 -0.413 0.000 1.193 317 Q HN 1.430 nan 8.270 nan 0.000 0.461 318 G N -1.231 107.573 108.800 0.008 0.000 2.245 318 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.264 318 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.264 318 G C -0.005 174.808 174.900 -0.146 0.000 0.985 318 G CA 0.844 45.905 45.100 -0.066 0.000 0.625 318 G HN 0.595 nan 8.290 nan 0.000 0.536 319 H N 0.470 119.583 119.070 0.072 0.000 2.483 319 H HA 0.634 5.190 4.556 -0.001 0.000 0.338 319 H C 0.177 175.471 175.328 -0.057 0.000 1.152 319 H CA 0.531 56.573 56.048 -0.009 0.000 1.264 319 H CB 1.350 31.108 29.762 -0.006 0.000 1.510 319 H HN 0.129 nan 8.280 nan 0.000 0.530 320 T N 3.416 117.869 114.554 -0.167 0.000 2.767 320 T HA 0.401 4.750 4.350 -0.001 0.000 0.284 320 T C -0.734 173.691 174.700 -0.459 0.000 0.973 320 T CA -0.529 61.468 62.100 -0.172 0.000 0.996 320 T CB 0.068 68.873 68.868 -0.106 0.000 0.927 320 T HN 0.250 nan 8.240 nan 0.000 0.456 321 F N 1.527 121.484 119.950 0.011 0.000 2.520 321 F HA 0.573 5.100 4.527 -0.001 0.000 0.322 321 F C 0.693 176.464 175.800 -0.049 0.000 1.103 321 F CA -0.943 57.046 58.000 -0.019 0.000 0.926 321 F CB 1.880 40.852 39.000 -0.047 0.000 1.154 321 F HN 0.476 nan 8.300 nan 0.000 0.453 322 E N 0.771 121.026 120.200 0.091 0.000 2.416 322 E HA 0.507 4.857 4.350 -0.001 0.000 0.273 322 E C -1.890 174.729 176.600 0.031 0.000 0.935 322 E CA -1.079 55.339 56.400 0.030 0.000 0.784 322 E CB 3.006 32.710 29.700 0.006 0.000 1.301 322 E HN 0.537 nan 8.360 nan 0.000 0.454 323 D N -0.398 120.011 120.400 0.014 0.000 2.717 323 D HA 0.448 5.088 4.640 -0.001 0.000 0.223 323 D C -1.668 174.674 176.300 0.070 0.000 1.240 323 D CA -0.226 53.798 54.000 0.039 0.000 0.801 323 D CB 1.911 42.731 40.800 0.033 0.000 1.556 323 D HN 0.256 nan 8.370 nan 0.000 0.462 324 S N 0.725 116.487 115.700 0.104 0.000 2.627 324 S HA 0.903 5.372 4.470 -0.001 0.000 0.283 324 S C -1.144 173.573 174.600 0.195 0.000 1.127 324 S CA -0.677 57.616 58.200 0.156 0.000 0.863 324 S CB 2.039 65.305 63.200 0.110 0.000 1.121 324 S HN 0.510 nan 8.310 nan 0.000 0.479 325 T N 0.875 115.591 114.554 0.270 0.000 2.786 325 T HA 0.651 5.001 4.350 -0.001 0.000 0.316 325 T C -2.334 172.565 174.700 0.332 0.000 1.503 325 T CA -0.731 61.556 62.100 0.312 0.000 1.019 325 T CB 1.188 70.308 68.868 0.420 0.000 1.415 325 T HN 0.877 nan 8.240 nan 0.000 0.496 326 K N 1.260 121.786 120.400 0.211 0.000 2.615 326 K HA 0.467 4.786 4.320 -0.001 0.000 0.291 326 K C -1.097 175.251 176.600 -0.419 0.000 1.017 326 K CA -1.193 54.983 56.287 -0.184 0.000 0.882 326 K CB 1.469 33.874 32.500 -0.157 0.000 1.522 326 K HN 0.657 nan 8.250 nan 0.000 0.412 327 K N 1.179 120.894 120.400 -1.142 0.000 2.561 327 K HA -0.025 4.295 4.320 -0.001 0.000 0.280 327 K C -0.641 175.895 176.600 -0.106 0.000 0.975 327 K CA -0.158 55.726 56.287 -0.671 0.000 1.024 327 K CB 0.158 32.142 32.500 -0.860 0.000 0.883 327 K HN 0.591 nan 8.250 nan 0.000 0.496 328 C N 3.975 123.363 119.300 0.146 0.000 2.632 328 C HA 0.273 4.733 4.460 -0.001 0.000 0.415 328 C C 0.946 175.980 174.990 0.073 0.000 1.332 328 C CA -0.704 58.389 59.018 0.125 0.000 1.874 328 C CB -0.583 27.263 27.740 0.176 0.000 2.596 328 C HN 0.818 nan 8.230 nan 0.000 0.590 329 A N 3.168 126.009 122.820 0.035 0.000 2.366 329 A HA 0.302 4.621 4.320 -0.001 0.000 0.250 329 A C 0.227 177.834 177.584 0.039 0.000 1.099 329 A CA -0.216 51.833 52.037 0.019 0.000 0.794 329 A CB 0.158 19.160 19.000 0.003 0.000 1.056 329 A HN 0.858 nan 8.150 nan 0.000 0.499 330 D N 0.626 121.046 120.400 0.033 0.000 2.488 330 D HA 0.131 4.770 4.640 -0.001 0.000 0.238 330 D C 1.518 177.831 176.300 0.021 0.000 1.138 330 D CA 1.081 55.103 54.000 0.037 0.000 0.873 330 D CB 0.919 41.738 40.800 0.032 0.000 1.183 330 D HN 0.537 nan 8.370 nan 0.000 0.458 331 S N 1.967 117.678 115.700 0.018 0.000 2.425 331 S HA -0.068 4.402 4.470 -0.001 0.000 0.225 331 S C 0.681 175.263 174.600 -0.030 0.000 1.024 331 S CA 0.232 58.428 58.200 -0.007 0.000 0.951 331 S CB 0.234 63.431 63.200 -0.005 0.000 0.796 331 S HN 0.408 nan 8.310 nan 0.000 0.498 332 N N 2.742 121.435 118.700 -0.012 0.000 2.918 332 N HA 0.370 5.110 4.740 -0.001 0.000 0.270 332 N C -3.248 172.268 175.510 0.010 0.000 1.536 332 N CA -1.137 51.903 53.050 -0.016 0.000 0.877 332 N CB 1.104 39.586 38.487 -0.009 0.000 1.190 332 N HN 0.267 nan 8.380 nan 0.000 0.492 333 P HA 0.119 nan 4.420 nan 0.000 0.267 333 P C 0.187 177.522 177.300 0.059 0.000 1.209 333 P CA -0.118 63.006 63.100 0.040 0.000 0.763 333 P CB 0.521 32.248 31.700 0.046 0.000 0.816 334 R N 3.568 124.107 120.500 0.065 0.000 3.205 334 R HA -0.208 4.132 4.340 -0.001 0.000 0.249 334 R C 1.259 177.594 176.300 0.057 0.000 0.937 334 R CA 1.031 57.180 56.100 0.081 0.000 0.641 334 R CB -2.695 27.695 30.300 0.148 0.000 1.114 334 R HN 1.003 nan 8.270 nan 0.000 0.451 335 G N -1.398 107.427 108.800 0.041 0.000 2.343 335 G HA2 -0.433 3.526 3.960 -0.001 0.000 0.264 335 G HA3 -0.433 3.526 3.960 -0.001 0.000 0.264 335 G C 0.508 175.421 174.900 0.020 0.000 0.989 335 G CA 0.494 45.612 45.100 0.031 0.000 0.627 335 G HN 0.411 nan 8.290 nan 0.000 0.549 336 V N 1.038 120.962 119.914 0.017 0.000 2.901 336 V HA 0.431 4.551 4.120 -0.001 0.000 0.307 336 V C 0.807 176.875 176.094 -0.043 0.000 1.084 336 V CA 1.032 63.328 62.300 -0.006 0.000 1.184 336 V CB 1.462 33.287 31.823 0.003 0.000 0.941 336 V HN 0.476 nan 8.190 nan 0.000 0.493 337 S N 1.613 117.265 115.700 -0.079 0.000 2.570 337 S HA 0.868 5.338 4.470 -0.001 0.000 0.286 337 S C -0.417 173.976 174.600 -0.344 0.000 1.099 337 S CA -0.277 57.784 58.200 -0.231 0.000 0.913 337 S CB 1.976 65.063 63.200 -0.189 0.000 1.085 337 S HN 1.159 nan 8.310 nan 0.000 0.480 338 A N 1.752 124.223 122.820 -0.581 0.000 2.422 338 A HA 0.835 5.155 4.320 -0.001 0.000 0.302 338 A C -2.062 175.149 177.584 -0.621 0.000 1.041 338 A CA -0.607 51.175 52.037 -0.424 0.000 0.708 338 A CB 0.869 19.741 19.000 -0.213 0.000 1.257 338 A HN 0.736 nan 8.150 nan 0.000 0.414 339 Y N 1.234 121.540 120.300 0.011 0.000 2.361 339 Y HA 0.576 5.126 4.550 -0.001 0.000 0.328 339 Y C -0.617 175.312 175.900 0.048 0.000 1.044 339 Y CA -0.773 57.345 58.100 0.030 0.000 1.085 339 Y CB 2.144 40.620 38.460 0.027 0.000 1.194 339 Y HN 0.635 nan 8.280 nan 0.000 0.438 340 L N 4.004 125.348 121.223 0.202 0.000 2.333 340 L HA 0.841 5.181 4.340 -0.001 0.000 0.280 340 L C -0.306 176.675 176.870 0.184 0.000 1.004 340 L CA -0.421 54.541 54.840 0.202 0.000 0.820 340 L CB 1.563 43.740 42.059 0.196 0.000 1.247 340 L HN 0.623 nan 8.230 nan 0.000 0.416 341 S N 4.348 120.135 115.700 0.145 0.000 2.607 341 S HA 0.755 5.225 4.470 -0.001 0.000 0.303 341 S C -0.025 174.565 174.600 -0.018 0.000 1.086 341 S CA -0.951 57.291 58.200 0.070 0.000 0.995 341 S CB 1.703 64.919 63.200 0.026 0.000 1.084 341 S HN 0.728 nan 8.310 nan 0.000 0.507 342 R N 0.497 120.965 120.500 -0.053 0.000 2.580 342 R HA 0.444 4.784 4.340 -0.001 0.000 0.267 342 R C -2.531 173.525 176.300 -0.408 0.000 1.125 342 R CA -1.829 54.119 56.100 -0.254 0.000 1.188 342 R CB -0.195 30.099 30.300 -0.010 0.000 1.155 342 R HN 0.453 nan 8.270 nan 0.000 0.586 343 P HA -0.005 nan 4.420 nan 0.000 0.275 343 P C -0.656 176.430 177.300 -0.357 0.000 1.227 343 P CA -0.077 62.665 63.100 -0.595 0.000 0.781 343 P CB 0.952 32.114 31.700 -0.896 0.000 0.906 344 S N 3.538 119.095 115.700 -0.238 0.000 2.576 344 S HA 0.185 4.654 4.470 -0.001 0.000 0.276 344 S C -1.705 172.820 174.600 -0.126 0.000 1.339 344 S CA -0.695 57.432 58.200 -0.121 0.000 1.039 344 S CB 0.303 63.479 63.200 -0.040 0.000 0.902 344 S HN 0.233 nan 8.310 nan 0.000 0.516 345 P HA -0.060 nan 4.420 nan 0.000 0.216 345 P C 1.143 178.500 177.300 0.094 0.000 1.150 345 P CA 0.745 63.865 63.100 0.034 0.000 0.837 345 P CB -0.071 31.719 31.700 0.150 0.000 0.786 346 F N 1.193 121.130 119.950 -0.021 0.000 2.069 346 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 346 F C 1.696 177.462 175.800 -0.057 0.000 1.113 346 F CA 1.829 59.825 58.000 -0.006 0.000 1.214 346 F CB -0.842 38.150 39.000 -0.013 0.000 0.978 346 F HN -0.159 nan 8.300 nan 0.000 0.474 347 D N 0.367 120.726 120.400 -0.069 0.000 2.104 347 D HA -0.194 4.445 4.640 -0.001 0.000 0.194 347 D C 2.246 178.344 176.300 -0.336 0.000 0.994 347 D CA 1.569 55.437 54.000 -0.220 0.000 0.830 347 D CB -0.809 39.903 40.800 -0.147 0.000 0.959 347 D HN 0.325 nan 8.370 nan 0.000 0.452 348 L N -0.516 120.452 121.223 -0.425 0.000 2.083 348 L HA -0.114 4.226 4.340 -0.001 0.000 0.209 348 L C 1.657 178.139 176.870 -0.645 0.000 1.083 348 L CA 1.667 56.132 54.840 -0.625 0.000 0.752 348 L CB -0.308 41.200 42.059 -0.918 0.000 0.899 348 L HN -0.079 nan 8.230 nan 0.000 0.433 349 F N -1.936 117.917 119.950 -0.162 0.000 2.514 349 F HA 0.166 4.692 4.527 -0.001 0.000 0.281 349 F C 2.069 177.737 175.800 -0.221 0.000 1.060 349 F CA 0.049 57.959 58.000 -0.149 0.000 1.397 349 F CB -0.404 38.535 39.000 -0.101 0.000 1.129 349 F HN -0.143 nan 8.300 nan 0.000 0.620 350 I N 0.421 120.861 120.570 -0.217 0.000 2.385 350 I HA -0.025 4.144 4.170 -0.001 0.000 0.244 350 I C 2.405 178.208 176.117 -0.525 0.000 1.089 350 I CA 1.141 62.186 61.300 -0.426 0.000 1.410 350 I CB -1.239 36.318 38.000 -0.738 0.000 1.117 350 I HN 0.099 nan 8.210 nan 0.000 0.429 351 R N 1.818 121.865 120.500 -0.755 0.000 2.119 351 R HA -0.074 4.266 4.340 -0.001 0.000 0.222 351 R C 0.577 176.721 176.300 -0.260 0.000 1.088 351 R CA 0.918 56.744 56.100 -0.456 0.000 0.984 351 R CB 0.132 30.194 30.300 -0.397 0.000 0.884 351 R HN 0.075 nan 8.270 nan 0.000 0.447 352 K N -0.151 120.093 120.400 -0.260 0.000 3.291 352 K HA -0.104 4.216 4.320 -0.001 0.000 0.290 352 K C -0.967 175.534 176.600 -0.165 0.000 1.235 352 K CA 1.049 57.228 56.287 -0.180 0.000 0.848 352 K CB -2.373 30.056 32.500 -0.118 0.000 1.295 352 K HN 0.290 nan 8.250 nan 0.000 0.497 353 S N 0.912 116.498 115.700 -0.190 0.000 2.112 353 S HA 0.301 4.771 4.470 -0.001 0.000 0.151 353 S C -2.385 172.091 174.600 -0.206 0.000 1.723 353 S CA -0.869 57.232 58.200 -0.165 0.000 1.263 353 S CB 1.728 64.852 63.200 -0.126 0.000 1.194 353 S HN 0.007 nan 8.310 nan 0.000 0.419 354 P HA 0.219 nan 4.420 nan 0.000 0.269 354 P C -0.130 176.961 177.300 -0.349 0.000 1.211 354 P CA 0.338 63.229 63.100 -0.349 0.000 0.781 354 P CB 0.518 31.994 31.700 -0.375 0.000 0.877 355 T N 0.784 115.082 114.554 -0.428 0.000 2.957 355 T HA 0.570 4.919 4.350 -0.001 0.000 0.336 355 T C -1.091 173.332 174.700 -0.461 0.000 1.462 355 T CA -0.498 61.360 62.100 -0.402 0.000 1.073 355 T CB 0.430 69.134 68.868 -0.273 0.000 1.319 355 T HN 0.329 nan 8.240 nan 0.000 0.485 356 I N -0.182 120.105 120.570 -0.471 0.000 2.498 356 I HA 0.759 4.928 4.170 -0.001 0.000 0.290 356 I C -0.600 175.393 176.117 -0.206 0.000 1.032 356 I CA -0.740 60.340 61.300 -0.367 0.000 1.073 356 I CB 2.404 40.168 38.000 -0.394 0.000 1.251 356 I HN 0.381 nan 8.210 nan 0.000 0.426 357 T N 4.901 119.451 114.554 -0.006 0.000 2.779 357 T HA 0.296 4.646 4.350 -0.001 0.000 0.280 357 T C -0.801 174.075 174.700 0.293 0.000 0.987 357 T CA -0.316 61.865 62.100 0.136 0.000 0.966 357 T CB 1.166 70.064 68.868 0.051 0.000 0.933 357 T HN 0.747 nan 8.240 nan 0.000 0.442 358 c N 6.083 124.937 118.600 0.424 0.000 2.251 358 c HA 0.739 5.309 4.570 -0.001 0.000 0.323 358 c C -0.332 173.845 174.090 0.145 0.000 1.241 358 c CA -0.891 55.587 56.329 0.248 0.000 1.601 358 c CB -1.597 40.913 42.510 -0.000 0.000 2.251 358 c HN 0.827 nan 8.230 nan 0.000 0.488 359 L N 7.372 128.685 121.223 0.150 0.000 2.287 359 L HA 0.744 5.084 4.340 -0.001 0.000 0.287 359 L C -0.517 176.449 176.870 0.160 0.000 1.022 359 L CA 0.132 55.059 54.840 0.146 0.000 0.814 359 L CB 1.513 43.666 42.059 0.157 0.000 1.217 359 L HN 0.498 nan 8.230 nan 0.000 0.420 360 V N 7.337 127.294 119.914 0.072 0.000 2.409 360 V HA 0.824 4.943 4.120 -0.001 0.000 0.291 360 V C -0.677 175.436 176.094 0.031 0.000 1.020 360 V CA 0.126 62.438 62.300 0.020 0.000 0.848 360 V CB 1.653 33.441 31.823 -0.058 0.000 0.990 360 V HN 0.831 nan 8.190 nan 0.000 0.430 361 V N 2.564 122.518 119.914 0.066 0.000 3.167 361 V HA 0.790 4.910 4.120 -0.001 0.000 0.310 361 V C -0.425 175.688 176.094 0.033 0.000 1.207 361 V CA -0.618 61.719 62.300 0.062 0.000 1.059 361 V CB 1.927 33.828 31.823 0.129 0.000 1.079 361 V HN 0.769 nan 8.190 nan 0.000 0.446 362 D N 0.840 121.255 120.400 0.024 0.000 2.760 362 D HA -0.061 4.578 4.640 -0.001 0.000 0.244 362 D C -0.673 175.618 176.300 -0.015 0.000 1.096 362 D CA 1.398 55.406 54.000 0.014 0.000 0.716 362 D CB -0.886 39.935 40.800 0.036 0.000 1.075 362 D HN 1.121 nan 8.370 nan 0.000 0.434 363 L N -3.277 117.921 121.223 -0.042 0.000 2.397 363 L HA 0.982 5.321 4.340 -0.001 0.000 0.251 363 L C -0.849 175.977 176.870 -0.074 0.000 1.064 363 L CA -1.112 53.685 54.840 -0.072 0.000 0.859 363 L CB 1.090 43.076 42.059 -0.122 0.000 1.468 363 L HN -0.024 nan 8.230 nan 0.000 0.411 364 A N 0.418 123.177 122.820 -0.101 0.000 2.340 364 A HA 0.914 5.233 4.320 -0.001 0.000 0.331 364 A C -2.579 174.976 177.584 -0.049 0.000 1.140 364 A CA -1.461 50.536 52.037 -0.067 0.000 0.801 364 A CB 0.374 19.343 19.000 -0.051 0.000 1.234 364 A HN 0.701 nan 8.150 nan 0.000 0.469 365 P HA 0.195 nan 4.420 nan 0.000 0.267 365 P C 0.183 177.510 177.300 0.046 0.000 1.205 365 P CA 0.320 63.430 63.100 0.017 0.000 0.765 365 P CB 1.010 32.717 31.700 0.011 0.000 0.828 366 S N 3.071 118.821 115.700 0.085 0.000 4.094 366 S HA 0.464 4.933 4.470 -0.001 0.000 0.236 366 S C 0.700 175.346 174.600 0.077 0.000 1.056 366 S CA -0.466 57.793 58.200 0.098 0.000 1.564 366 S CB 0.833 64.124 63.200 0.151 0.000 1.097 366 S HN 0.077 nan 8.310 nan 0.000 0.734 367 K N 1.078 121.523 120.400 0.074 0.000 2.218 367 K HA 0.347 4.667 4.320 -0.001 0.000 0.222 367 K C 1.372 178.007 176.600 0.058 0.000 1.030 367 K CA 0.694 57.012 56.287 0.053 0.000 0.946 367 K CB -1.391 31.130 32.500 0.036 0.000 1.000 367 K HN 0.696 nan 8.250 nan 0.000 0.461 368 G N 2.720 111.555 108.800 0.059 0.000 2.484 368 G HA2 0.098 4.058 3.960 -0.001 0.000 0.235 368 G HA3 0.098 4.058 3.960 -0.001 0.000 0.235 368 G C 0.302 175.255 174.900 0.089 0.000 1.282 368 G CA 0.145 45.282 45.100 0.062 0.000 0.857 368 G HN 0.380 nan 8.290 nan 0.000 0.571 369 T N -1.743 112.851 114.554 0.067 0.000 2.701 369 T HA 0.319 4.669 4.350 -0.001 0.000 0.303 369 T C 0.373 175.119 174.700 0.076 0.000 1.030 369 T CA -0.448 61.688 62.100 0.060 0.000 1.010 369 T CB 1.554 70.445 68.868 0.038 0.000 1.007 369 T HN 0.855 nan 8.240 nan 0.000 0.532 370 V N 1.206 121.142 119.914 0.035 0.000 2.394 370 V HA 0.439 4.559 4.120 -0.001 0.000 0.282 370 V C -0.687 175.407 176.094 -0.000 0.000 1.031 370 V CA -0.694 61.613 62.300 0.011 0.000 0.881 370 V CB 1.173 32.943 31.823 -0.089 0.000 0.982 370 V HN 0.945 nan 8.190 nan 0.000 0.451 371 Q N 5.352 125.156 119.800 0.005 0.000 2.303 371 Q HA 0.570 4.910 4.340 -0.001 0.000 0.257 371 Q C -0.962 175.009 176.000 -0.050 0.000 0.941 371 Q CA 0.167 55.966 55.803 -0.007 0.000 0.931 371 Q CB 1.544 30.285 28.738 0.005 0.000 1.215 371 Q HN 0.803 nan 8.270 nan 0.000 0.437 372 L N 3.582 124.766 121.223 -0.064 0.000 2.337 372 L HA 0.459 4.799 4.340 -0.001 0.000 0.269 372 L C -0.469 176.292 176.870 -0.182 0.000 1.018 372 L CA -0.618 54.123 54.840 -0.165 0.000 0.876 372 L CB 1.162 43.121 42.059 -0.167 0.000 1.236 372 L HN 0.656 nan 8.230 nan 0.000 0.436 373 T N -2.138 112.295 114.554 -0.201 0.000 2.859 373 T HA 0.535 4.885 4.350 -0.001 0.000 0.281 373 T C -0.766 173.814 174.700 -0.199 0.000 1.005 373 T CA -0.601 61.438 62.100 -0.101 0.000 1.025 373 T CB 1.312 70.171 68.868 -0.016 0.000 0.977 373 T HN 0.244 nan 8.240 nan 0.000 0.458 374 W N 1.669 123.013 121.300 0.073 0.000 2.512 374 W HA 0.613 5.272 4.660 -0.001 0.000 0.335 374 W C 0.159 176.728 176.519 0.082 0.000 1.088 374 W CA -0.373 57.029 57.345 0.095 0.000 1.236 374 W CB 1.808 31.341 29.460 0.122 0.000 1.307 374 W HN 1.008 nan 8.180 nan 0.000 0.567 375 S N 1.368 117.269 115.700 0.335 0.000 2.550 375 S HA 0.702 5.172 4.470 -0.001 0.000 0.270 375 S C -1.084 173.597 174.600 0.135 0.000 1.145 375 S CA -1.460 56.850 58.200 0.184 0.000 0.852 375 S CB 1.909 65.168 63.200 0.099 0.000 1.119 375 S HN 0.528 nan 8.310 nan 0.000 0.465 376 R N 0.338 120.850 120.500 0.020 0.000 2.532 376 R HA 0.716 5.056 4.340 -0.001 0.000 0.295 376 R C 1.263 177.510 176.300 -0.089 0.000 0.968 376 R CA -0.383 55.635 56.100 -0.137 0.000 0.916 376 R CB 1.331 31.497 30.300 -0.224 0.000 1.124 376 R HN 0.840 nan 8.270 nan 0.000 0.463 377 A N 1.423 124.176 122.820 -0.111 0.000 1.940 377 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 377 A C 1.855 179.405 177.584 -0.057 0.000 1.176 377 A CA 2.144 54.144 52.037 -0.061 0.000 0.631 377 A CB -0.549 18.415 19.000 -0.060 0.000 0.814 377 A HN 0.785 nan 8.150 nan 0.000 0.446 378 S N -1.506 114.142 115.700 -0.086 0.000 2.603 378 S HA 0.294 4.764 4.470 -0.001 0.000 0.229 378 S C 1.631 176.206 174.600 -0.041 0.000 0.972 378 S CA 1.146 59.309 58.200 -0.061 0.000 0.935 378 S CB -0.720 62.436 63.200 -0.074 0.000 0.769 378 S HN 1.933 nan 8.310 nan 0.000 0.536 379 G N 1.420 110.197 108.800 -0.038 0.000 2.322 379 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.264 379 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.264 379 G C 0.209 175.101 174.900 -0.013 0.000 0.992 379 G CA 0.652 45.741 45.100 -0.017 0.000 0.624 379 G HN 0.625 nan 8.290 nan 0.000 0.543 380 K N 2.031 122.416 120.400 -0.024 0.000 2.559 380 K HA 0.174 4.493 4.320 -0.001 0.000 0.279 380 K C -1.475 175.127 176.600 0.004 0.000 0.967 380 K CA -0.272 56.008 56.287 -0.011 0.000 1.000 380 K CB 0.282 32.772 32.500 -0.018 0.000 0.890 380 K HN 0.293 nan 8.250 nan 0.000 0.501 381 P HA -0.059 nan 4.420 nan 0.000 0.272 381 P C -0.631 176.705 177.300 0.060 0.000 1.243 381 P CA -0.075 63.044 63.100 0.032 0.000 0.803 381 P CB 0.423 32.137 31.700 0.024 0.000 0.974 382 V N -3.340 116.619 119.914 0.075 0.000 2.733 382 V HA 0.421 4.541 4.120 -0.001 0.000 0.306 382 V C 0.042 176.178 176.094 0.071 0.000 1.084 382 V CA -1.120 61.246 62.300 0.111 0.000 0.905 382 V CB 0.907 32.837 31.823 0.179 0.000 1.010 382 V HN 0.498 nan 8.190 nan 0.000 0.424 383 N N 1.535 120.264 118.700 0.049 0.000 2.178 383 N HA 0.004 4.743 4.740 -0.001 0.000 0.217 383 N C -0.233 175.329 175.510 0.086 0.000 1.342 383 N CA 0.114 53.188 53.050 0.040 0.000 0.884 383 N CB 0.130 38.618 38.487 0.002 0.000 1.105 383 N HN 0.930 nan 8.380 nan 0.000 0.444 384 H N 0.079 119.142 119.070 -0.012 0.000 2.705 384 H HA 0.091 4.647 4.556 -0.000 0.000 0.291 384 H C 0.536 175.854 175.328 -0.017 0.000 1.085 384 H CA -0.959 55.095 56.048 0.009 0.000 1.357 384 H CB 0.496 30.269 29.762 0.018 0.000 1.419 384 H HN 0.555 nan 8.280 nan 0.000 0.462 385 S N 3.287 119.131 115.700 0.241 0.000 2.659 385 S HA -0.014 4.456 4.470 -0.001 0.000 0.243 385 S C 0.399 175.004 174.600 0.008 0.000 1.375 385 S CA -0.049 58.191 58.200 0.066 0.000 0.991 385 S CB 0.750 64.132 63.200 0.302 0.000 0.898 385 S HN 0.658 nan 8.310 nan 0.000 0.520 386 T N -0.192 114.407 114.554 0.076 0.000 4.266 386 T HA 0.342 4.692 4.350 -0.001 0.000 0.368 386 T C -0.999 173.749 174.700 0.081 0.000 0.992 386 T CA -0.651 61.457 62.100 0.014 0.000 1.044 386 T CB 0.422 69.264 68.868 -0.042 0.000 1.150 386 T HN 0.704 nan 8.240 nan 0.000 0.470 387 R N 2.608 123.151 120.500 0.071 0.000 2.541 387 R HA 0.736 5.076 4.340 -0.001 0.000 0.263 387 R C -0.135 176.186 176.300 0.035 0.000 1.112 387 R CA -0.953 55.190 56.100 0.071 0.000 1.170 387 R CB 0.695 31.030 30.300 0.059 0.000 1.167 387 R HN 0.523 nan 8.270 nan 0.000 0.582 388 K N 1.211 121.628 120.400 0.029 0.000 2.642 388 K HA -0.003 4.316 4.320 -0.001 0.000 0.229 388 K C -1.069 175.537 176.600 0.010 0.000 1.576 388 K CA -0.078 56.217 56.287 0.014 0.000 0.768 388 K CB 0.192 32.699 32.500 0.011 0.000 1.363 388 K HN 0.769 nan 8.250 nan 0.000 0.443 389 E N 1.237 121.440 120.200 0.005 0.000 2.428 389 E HA 0.051 4.400 4.350 -0.001 0.000 0.257 389 E C -0.440 176.157 176.600 -0.004 0.000 1.197 389 E CA -0.380 56.018 56.400 -0.003 0.000 0.974 389 E CB 0.886 30.579 29.700 -0.012 0.000 0.976 389 E HN 0.339 nan 8.360 nan 0.000 0.463 390 E N 0.966 121.161 120.200 -0.007 0.000 2.639 390 E HA 0.075 4.425 4.350 -0.001 0.000 0.378 390 E C -1.200 175.396 176.600 -0.008 0.000 1.002 390 E CA -0.388 56.009 56.400 -0.006 0.000 0.747 390 E CB 0.865 30.562 29.700 -0.005 0.000 1.571 390 E HN 0.495 nan 8.360 nan 0.000 0.382 391 K N 2.587 122.981 120.400 -0.009 0.000 2.586 391 K HA -0.097 4.223 4.320 -0.001 0.000 0.280 391 K C -0.149 176.447 176.600 -0.007 0.000 0.972 391 K CA 0.757 57.039 56.287 -0.009 0.000 1.040 391 K CB 0.577 33.074 32.500 -0.006 0.000 0.870 391 K HN 0.413 nan 8.250 nan 0.000 0.497 392 Q N 2.443 122.239 119.800 -0.007 0.000 2.252 392 Q HA 0.147 4.486 4.340 -0.001 0.000 0.256 392 Q C 0.802 176.799 176.000 -0.004 0.000 1.020 392 Q CA -0.443 55.356 55.803 -0.005 0.000 0.913 392 Q CB 1.073 29.808 28.738 -0.004 0.000 1.286 392 Q HN 0.686 nan 8.270 nan 0.000 0.480 393 R N 1.063 121.561 120.500 -0.003 0.000 2.062 393 R HA -0.153 4.187 4.340 -0.001 0.000 0.231 393 R C 1.210 177.510 176.300 -0.000 0.000 1.136 393 R CA 2.033 58.132 56.100 -0.002 0.000 0.948 393 R CB -0.197 30.102 30.300 -0.002 0.000 0.845 393 R HN 0.729 nan 8.270 nan 0.000 0.430 394 N N -0.291 118.409 118.700 0.001 0.000 2.651 394 N HA -0.018 4.721 4.740 -0.001 0.000 0.193 394 N C 0.637 176.149 175.510 0.002 0.000 1.149 394 N CA 1.156 54.208 53.050 0.003 0.000 0.933 394 N CB -0.012 38.478 38.487 0.005 0.000 0.974 394 N HN 0.489 nan 8.380 nan 0.000 0.448 395 G N -1.377 107.423 108.800 0.000 0.000 2.164 395 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.212 395 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.212 395 G C -0.051 174.846 174.900 -0.005 0.000 1.031 395 G CA 0.309 45.409 45.100 -0.001 0.000 0.730 395 G HN 0.905 nan 8.290 nan 0.000 0.501 396 T N -2.920 111.629 114.554 -0.007 0.000 2.887 396 T HA 0.826 5.175 4.350 -0.001 0.000 0.292 396 T C -0.471 174.218 174.700 -0.019 0.000 1.087 396 T CA -0.684 61.407 62.100 -0.016 0.000 1.009 396 T CB 2.672 71.533 68.868 -0.012 0.000 1.203 396 T HN 1.271 nan 8.240 nan 0.000 0.518 397 L N 0.223 121.426 121.223 -0.034 0.000 2.334 397 L HA 0.840 5.180 4.340 -0.001 0.000 0.270 397 L C -0.590 176.259 176.870 -0.035 0.000 1.018 397 L CA -0.070 54.748 54.840 -0.036 0.000 0.811 397 L CB 2.246 44.273 42.059 -0.053 0.000 1.271 397 L HN 0.975 nan 8.230 nan 0.000 0.443 398 T N 2.894 117.433 114.554 -0.025 0.000 3.089 398 T HA 0.450 4.799 4.350 -0.001 0.000 0.340 398 T C -1.000 173.694 174.700 -0.010 0.000 1.008 398 T CA -0.373 61.721 62.100 -0.011 0.000 1.096 398 T CB 0.787 69.657 68.868 0.003 0.000 1.024 398 T HN 0.373 nan 8.240 nan 0.000 0.477 399 V N 2.995 122.897 119.914 -0.019 0.000 2.567 399 V HA 0.719 4.838 4.120 -0.001 0.000 0.289 399 V C 0.373 176.477 176.094 0.017 0.000 1.049 399 V CA -0.543 61.751 62.300 -0.011 0.000 0.969 399 V CB 1.469 33.272 31.823 -0.035 0.000 0.995 399 V HN 0.866 nan 8.190 nan 0.000 0.471 400 T N 2.834 117.409 114.554 0.035 0.000 3.143 400 T HA 0.374 4.724 4.350 -0.001 0.000 0.312 400 T C -0.452 174.308 174.700 0.101 0.000 0.986 400 T CA -0.347 61.794 62.100 0.067 0.000 1.024 400 T CB 1.451 70.350 68.868 0.052 0.000 1.030 400 T HN 0.789 nan 8.240 nan 0.000 0.448 401 S N 1.976 117.784 115.700 0.181 0.000 2.578 401 S HA 0.797 5.266 4.470 -0.001 0.000 0.301 401 S C -0.624 174.172 174.600 0.326 0.000 1.091 401 S CA -0.412 57.956 58.200 0.281 0.000 1.032 401 S CB 1.170 64.640 63.200 0.450 0.000 1.064 401 S HN 0.599 nan 8.310 nan 0.000 0.508 402 T N 4.040 118.692 114.554 0.164 0.000 3.008 402 T HA 0.341 4.690 4.350 -0.001 0.000 0.328 402 T C -0.877 173.666 174.700 -0.263 0.000 1.020 402 T CA -0.380 61.697 62.100 -0.037 0.000 1.043 402 T CB 0.657 69.491 68.868 -0.055 0.000 1.010 402 T HN 0.580 nan 8.240 nan 0.000 0.466 403 L N 6.125 126.928 121.223 -0.700 0.000 2.350 403 L HA 0.677 5.017 4.340 -0.001 0.000 0.275 403 L C -2.515 173.999 176.870 -0.594 0.000 1.099 403 L CA -1.643 52.667 54.840 -0.882 0.000 0.808 403 L CB 0.724 41.694 42.059 -1.814 0.000 1.149 403 L HN 0.215 nan 8.230 nan 0.000 0.442 404 P HA 0.323 nan 4.420 nan 0.000 0.292 404 P C -1.317 175.798 177.300 -0.308 0.000 1.283 404 P CA -0.384 62.533 63.100 -0.306 0.000 0.835 404 P CB 1.774 33.359 31.700 -0.192 0.000 1.017 405 V N -0.253 119.463 119.914 -0.331 0.000 2.960 405 V HA 0.864 4.984 4.120 -0.001 0.000 0.315 405 V C 0.299 176.328 176.094 -0.108 0.000 1.087 405 V CA -1.069 61.065 62.300 -0.276 0.000 0.982 405 V CB 1.423 32.888 31.823 -0.596 0.000 1.039 405 V HN 0.612 nan 8.190 nan 0.000 0.437 406 G N 1.308 110.133 108.800 0.042 0.000 2.360 406 G HA2 0.394 4.354 3.960 -0.001 0.000 0.279 406 G HA3 0.394 4.354 3.960 -0.001 0.000 0.279 406 G C 0.639 175.583 174.900 0.073 0.000 1.189 406 G CA 0.602 45.737 45.100 0.057 0.000 0.941 406 G HN 1.010 nan 8.290 nan 0.000 0.445 407 T N 2.387 116.947 114.554 0.009 0.000 2.536 407 T HA -0.299 4.051 4.350 -0.001 0.000 0.263 407 T C 2.469 177.221 174.700 0.088 0.000 1.115 407 T CA 1.798 63.903 62.100 0.008 0.000 1.180 407 T CB -0.229 68.618 68.868 -0.035 0.000 0.864 407 T HN 0.594 nan 8.240 nan 0.000 0.419 408 R N 0.698 121.239 120.500 0.067 0.000 2.112 408 R HA -0.184 4.156 4.340 -0.001 0.000 0.242 408 R C 2.187 178.547 176.300 0.099 0.000 1.137 408 R CA 2.229 58.373 56.100 0.073 0.000 0.944 408 R CB -0.483 29.847 30.300 0.050 0.000 0.857 408 R HN 0.366 nan 8.270 nan 0.000 0.435 409 D N -0.366 120.109 120.400 0.125 0.000 2.154 409 D HA -0.288 4.351 4.640 -0.001 0.000 0.190 409 D C 1.472 177.911 176.300 0.231 0.000 1.003 409 D CA 1.454 55.557 54.000 0.171 0.000 0.849 409 D CB -0.590 40.361 40.800 0.250 0.000 0.942 409 D HN 0.480 nan 8.370 nan 0.000 0.446 410 W N 1.341 122.709 121.300 0.113 0.000 2.379 410 W HA -0.112 4.548 4.660 -0.000 0.000 0.307 410 W C 2.085 178.640 176.519 0.060 0.000 1.200 410 W CA 0.713 58.124 57.345 0.109 0.000 1.297 410 W CB -0.415 29.018 29.460 -0.045 0.000 1.140 410 W HN -0.053 nan 8.180 nan 0.000 0.507 411 I N 1.268 121.894 120.570 0.093 0.000 2.454 411 I HA -0.268 3.901 4.170 -0.001 0.000 0.254 411 I C 2.090 178.172 176.117 -0.059 0.000 1.156 411 I CA 1.130 62.440 61.300 0.017 0.000 1.433 411 I CB -0.511 37.560 38.000 0.119 0.000 1.082 411 I HN -0.129 nan 8.210 nan 0.000 0.432 412 E N 0.817 120.991 120.200 -0.043 0.000 2.418 412 E HA -0.041 4.309 4.350 -0.001 0.000 0.197 412 E C 1.614 178.150 176.600 -0.108 0.000 1.026 412 E CA 0.902 57.273 56.400 -0.049 0.000 0.862 412 E CB -0.058 29.630 29.700 -0.019 0.000 0.799 412 E HN 0.580 nan 8.360 nan 0.000 0.518 413 G N 2.067 110.742 108.800 -0.208 0.000 2.138 413 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.193 413 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.193 413 G C 0.109 174.862 174.900 -0.245 0.000 0.998 413 G CA 0.220 45.163 45.100 -0.263 0.000 0.668 413 G HN 0.262 nan 8.290 nan 0.000 0.516 414 E N 0.781 120.860 120.200 -0.201 0.000 2.422 414 E HA 0.541 4.891 4.350 -0.001 0.000 0.260 414 E C 0.308 176.791 176.600 -0.196 0.000 1.108 414 E CA 0.776 57.070 56.400 -0.176 0.000 0.943 414 E CB 0.365 29.992 29.700 -0.121 0.000 0.961 414 E HN 0.144 nan 8.360 nan 0.000 0.443 415 T N 3.549 117.955 114.554 -0.247 0.000 2.824 415 T HA 0.417 4.766 4.350 -0.001 0.000 0.282 415 T C -1.300 173.286 174.700 -0.190 0.000 0.993 415 T CA -0.320 61.727 62.100 -0.087 0.000 0.967 415 T CB 0.194 69.034 68.868 -0.047 0.000 0.960 415 T HN 0.295 nan 8.240 nan 0.000 0.441 416 Y N 3.172 123.598 120.300 0.211 0.000 2.328 416 Y HA 0.401 4.951 4.550 -0.000 0.000 0.336 416 Y C 0.502 176.579 175.900 0.294 0.000 0.960 416 Y CA -1.179 57.089 58.100 0.280 0.000 1.134 416 Y CB 1.348 40.016 38.460 0.348 0.000 1.166 416 Y HN 0.471 nan 8.280 nan 0.000 0.464 417 Q N 1.794 121.799 119.800 0.341 0.000 2.266 417 Q HA 0.600 4.939 4.340 -0.001 0.000 0.261 417 Q C -0.947 175.142 176.000 0.148 0.000 0.985 417 Q CA -0.804 55.129 55.803 0.217 0.000 0.873 417 Q CB 2.638 31.440 28.738 0.106 0.000 1.306 417 Q HN 0.729 nan 8.270 nan 0.000 0.447 418 c N 2.880 121.446 118.600 -0.057 0.000 2.291 418 c HA 0.489 5.058 4.570 -0.001 0.000 0.322 418 c C -0.228 173.694 174.090 -0.281 0.000 1.205 418 c CA -0.464 55.599 56.329 -0.443 0.000 1.495 418 c CB 0.230 42.339 42.510 -0.669 0.000 2.127 418 c HN 0.876 nan 8.230 nan 0.000 0.452 419 R N 4.552 124.899 120.500 -0.255 0.000 2.346 419 R HA 0.707 5.047 4.340 -0.001 0.000 0.311 419 R C -1.495 174.707 176.300 -0.163 0.000 0.983 419 R CA -0.265 55.745 56.100 -0.151 0.000 0.880 419 R CB 1.660 31.909 30.300 -0.085 0.000 1.100 419 R HN 0.620 nan 8.270 nan 0.000 0.453 420 V N 4.580 124.426 119.914 -0.113 0.000 2.483 420 V HA 0.409 4.528 4.120 -0.001 0.000 0.297 420 V C -0.999 175.078 176.094 -0.029 0.000 1.027 420 V CA -0.310 61.937 62.300 -0.088 0.000 0.855 420 V CB 2.109 33.870 31.823 -0.104 0.000 0.995 420 V HN 0.936 nan 8.190 nan 0.000 0.424 421 T N 3.846 118.397 114.554 -0.005 0.000 2.770 421 T HA 0.438 4.788 4.350 -0.001 0.000 0.297 421 T C -0.408 174.353 174.700 0.101 0.000 0.997 421 T CA -0.206 61.916 62.100 0.037 0.000 0.949 421 T CB 0.299 69.179 68.868 0.020 0.000 0.941 421 T HN 0.835 nan 8.240 nan 0.000 0.457 422 H N 5.197 124.269 119.070 0.003 0.000 2.517 422 H HA 0.235 4.791 4.556 -0.001 0.000 0.317 422 H C -1.481 173.874 175.328 0.044 0.000 1.080 422 H CA -2.841 53.222 56.048 0.025 0.000 1.301 422 H CB 1.790 31.575 29.762 0.038 0.000 1.425 422 H HN 0.337 nan 8.280 nan 0.000 0.471 423 P HA -0.228 nan 4.420 nan 0.000 0.218 423 P C 1.277 178.468 177.300 -0.181 0.000 1.149 423 P CA 1.295 64.373 63.100 -0.036 0.000 0.817 423 P CB 0.214 31.925 31.700 0.018 0.000 0.785 424 H N 0.010 118.702 119.070 -0.631 0.000 2.395 424 H HA 0.030 4.586 4.556 -0.001 0.000 0.299 424 H C 0.491 175.551 175.328 -0.446 0.000 1.070 424 H CA 0.306 55.983 56.048 -0.619 0.000 1.356 424 H CB -0.475 28.783 29.762 -0.839 0.000 1.401 424 H HN 0.023 nan 8.280 nan 0.000 0.524 425 L N 2.021 123.106 121.223 -0.231 0.000 2.371 425 L HA 0.209 4.548 4.340 -0.001 0.000 0.272 425 L C -1.342 175.515 176.870 -0.021 0.000 1.124 425 L CA -1.619 53.250 54.840 0.048 0.000 0.816 425 L CB 1.279 43.472 42.059 0.223 0.000 1.129 425 L HN -0.001 nan 8.230 nan 0.000 0.448 426 P HA -0.195 nan 4.420 nan 0.000 0.207 426 P C -0.241 177.047 177.300 -0.020 0.000 0.954 426 P CA 1.789 64.869 63.100 -0.034 0.000 0.990 426 P CB 0.204 31.890 31.700 -0.022 0.000 0.721 427 R N -0.715 119.781 120.500 -0.007 0.000 2.722 427 R HA 0.716 5.055 4.340 -0.001 0.000 0.210 427 R C -0.174 176.130 176.300 0.007 0.000 1.453 427 R CA -0.820 55.277 56.100 -0.006 0.000 0.964 427 R CB -0.702 29.590 30.300 -0.013 0.000 2.311 427 R HN 0.087 nan 8.270 nan 0.000 0.517 428 A N 0.359 123.179 122.820 0.000 0.000 2.305 428 A HA 0.612 4.932 4.320 -0.001 0.000 0.322 428 A C -1.078 176.503 177.584 -0.006 0.000 1.187 428 A CA -0.554 51.482 52.037 -0.001 0.000 0.825 428 A CB 0.476 19.471 19.000 -0.009 0.000 1.164 428 A HN 0.391 nan 8.150 nan 0.000 0.498 429 L N 2.670 123.886 121.223 -0.012 0.000 2.295 429 L HA 0.728 5.068 4.340 -0.001 0.000 0.285 429 L C -0.240 176.605 176.870 -0.042 0.000 1.035 429 L CA -0.106 54.720 54.840 -0.023 0.000 0.806 429 L CB 1.133 43.176 42.059 -0.027 0.000 1.214 429 L HN 0.807 nan 8.230 nan 0.000 0.426 430 M N 4.945 124.525 119.600 -0.033 0.000 2.326 430 M HA 0.543 5.022 4.480 -0.001 0.000 0.292 430 M C -1.453 174.836 176.300 -0.019 0.000 1.081 430 M CA -0.625 54.653 55.300 -0.036 0.000 0.919 430 M CB 1.538 34.127 32.600 -0.019 0.000 1.634 430 M HN 0.478 nan 8.290 nan 0.000 0.451 431 R N 2.309 122.796 120.500 -0.021 0.000 2.637 431 R HA 0.691 5.030 4.340 -0.001 0.000 0.291 431 R C -1.290 175.050 176.300 0.068 0.000 0.963 431 R CA -0.679 55.432 56.100 0.019 0.000 0.901 431 R CB 2.204 32.512 30.300 0.013 0.000 1.160 431 R HN 0.731 nan 8.270 nan 0.000 0.457 432 S N 0.057 115.819 115.700 0.103 0.000 2.513 432 S HA 0.535 5.005 4.470 -0.001 0.000 0.299 432 S C -0.500 174.218 174.600 0.196 0.000 1.087 432 S CA -0.589 57.700 58.200 0.148 0.000 1.012 432 S CB 2.430 65.694 63.200 0.107 0.000 1.044 432 S HN 0.521 nan 8.310 nan 0.000 0.485 433 T N 1.217 115.943 114.554 0.286 0.000 2.909 433 T HA 0.764 5.114 4.350 -0.001 0.000 0.299 433 T C -0.982 173.945 174.700 0.377 0.000 1.073 433 T CA -0.228 62.083 62.100 0.352 0.000 0.999 433 T CB 1.835 70.963 68.868 0.433 0.000 1.098 433 T HN 0.615 nan 8.240 nan 0.000 0.477 434 T N 1.615 116.303 114.554 0.224 0.000 2.769 434 T HA 0.545 4.894 4.350 -0.001 0.000 0.306 434 T C -1.410 173.081 174.700 -0.348 0.000 1.400 434 T CA -0.832 61.122 62.100 -0.243 0.000 1.007 434 T CB 1.184 69.952 68.868 -0.166 0.000 1.392 434 T HN 0.890 nan 8.240 nan 0.000 0.500 435 K N 1.013 120.929 120.400 -0.807 0.000 2.380 435 K HA 0.445 4.765 4.320 -0.001 0.000 0.267 435 K C 0.421 176.975 176.600 -0.077 0.000 0.990 435 K CA -0.408 55.670 56.287 -0.349 0.000 0.946 435 K CB 0.263 32.466 32.500 -0.494 0.000 0.937 435 K HN 0.427 nan 8.250 nan 0.000 0.491 436 T N 0.267 114.854 114.554 0.056 0.000 2.855 436 T HA 0.014 4.364 4.350 -0.001 0.000 0.314 436 T C 0.969 175.687 174.700 0.031 0.000 1.077 436 T CA 0.122 62.260 62.100 0.063 0.000 1.095 436 T CB 0.350 69.277 68.868 0.099 0.000 0.987 436 T HN 0.808 nan 8.240 nan 0.000 0.546 437 S N 2.141 117.863 115.700 0.038 0.000 2.564 437 S HA 0.331 4.800 4.470 -0.001 0.000 0.231 437 S C 1.471 176.098 174.600 0.046 0.000 1.067 437 S CA 0.221 58.437 58.200 0.026 0.000 0.908 437 S CB -0.682 62.527 63.200 0.014 0.000 0.809 437 S HN 0.970 nan 8.310 nan 0.000 0.491 438 G N 3.714 112.553 108.800 0.065 0.000 2.641 438 G HA2 0.312 4.272 3.960 -0.001 0.000 0.310 438 G HA3 0.312 4.272 3.960 -0.001 0.000 0.310 438 G C -2.163 172.785 174.900 0.080 0.000 1.291 438 G CA -0.382 44.764 45.100 0.075 0.000 1.133 438 G HN 0.473 nan 8.290 nan 0.000 0.660 439 P HA 0.314 nan 4.420 nan 0.000 0.277 439 P C -0.550 176.821 177.300 0.119 0.000 1.240 439 P CA -0.304 62.846 63.100 0.083 0.000 0.798 439 P CB 1.305 33.045 31.700 0.068 0.000 0.979 440 R N 0.913 121.484 120.500 0.118 0.000 2.643 440 R HA 0.807 5.146 4.340 -0.001 0.000 0.272 440 R C -0.536 175.853 176.300 0.148 0.000 0.995 440 R CA -0.830 55.370 56.100 0.165 0.000 1.032 440 R CB 1.683 32.071 30.300 0.146 0.000 1.126 440 R HN 0.596 nan 8.270 nan 0.000 0.505 441 A N 0.998 123.930 122.820 0.187 0.000 2.500 441 A HA 0.557 4.877 4.320 -0.001 0.000 0.288 441 A C -0.815 176.813 177.584 0.074 0.000 1.045 441 A CA -0.669 51.437 52.037 0.115 0.000 0.830 441 A CB 1.291 20.349 19.000 0.096 0.000 1.337 441 A HN 0.787 nan 8.150 nan 0.000 0.400 442 A N 4.186 127.029 122.820 0.037 0.000 2.466 442 A HA 0.641 4.961 4.320 -0.001 0.000 0.238 442 A C -2.074 175.469 177.584 -0.068 0.000 1.074 442 A CA -0.743 51.272 52.037 -0.037 0.000 0.774 442 A CB -0.377 18.611 19.000 -0.019 0.000 1.015 442 A HN 0.590 nan 8.150 nan 0.000 0.498 443 P HA 0.266 nan 4.420 nan 0.000 0.278 443 P C -0.876 176.375 177.300 -0.082 0.000 1.238 443 P CA -0.218 62.865 63.100 -0.028 0.000 0.794 443 P CB 0.917 32.473 31.700 -0.240 0.000 0.955 444 E N 0.687 120.846 120.200 -0.069 0.000 2.174 444 E HA 0.377 4.727 4.350 -0.001 0.000 0.282 444 E C -0.723 175.583 176.600 -0.490 0.000 0.992 444 E CA -0.885 55.344 56.400 -0.284 0.000 0.803 444 E CB 1.350 30.941 29.700 -0.182 0.000 1.090 444 E HN 0.165 nan 8.360 nan 0.000 0.396 445 V N 4.421 123.948 119.914 -0.645 0.000 2.409 445 V HA 0.311 4.431 4.120 -0.001 0.000 0.291 445 V C -1.204 174.475 176.094 -0.693 0.000 1.020 445 V CA -0.815 61.158 62.300 -0.545 0.000 0.848 445 V CB 0.193 31.812 31.823 -0.340 0.000 0.990 445 V HN 0.564 nan 8.190 nan 0.000 0.430 446 Y N 2.718 122.942 120.300 -0.127 0.000 2.338 446 Y HA 0.778 5.328 4.550 -0.001 0.000 0.333 446 Y C 0.270 175.933 175.900 -0.395 0.000 0.968 446 Y CA -0.771 57.168 58.100 -0.268 0.000 1.123 446 Y CB 2.012 40.360 38.460 -0.186 0.000 1.165 446 Y HN 0.690 nan 8.280 nan 0.000 0.452 447 A N 3.830 126.424 122.820 -0.377 0.000 2.330 447 A HA 0.887 5.207 4.320 -0.001 0.000 0.327 447 A C -1.560 175.732 177.584 -0.487 0.000 1.155 447 A CA -0.526 51.354 52.037 -0.261 0.000 0.803 447 A CB 0.415 19.368 19.000 -0.079 0.000 1.208 447 A HN 0.560 nan 8.150 nan 0.000 0.477 448 F N 0.784 120.844 119.950 0.183 0.000 2.551 448 F HA 0.683 5.210 4.527 -0.001 0.000 0.316 448 F C 0.494 176.347 175.800 0.088 0.000 1.089 448 F CA -0.540 57.534 58.000 0.123 0.000 0.915 448 F CB 2.448 41.516 39.000 0.113 0.000 1.186 448 F HN 0.688 nan 8.300 nan 0.000 0.456 449 A N 1.143 124.099 122.820 0.226 0.000 2.303 449 A HA 0.643 4.963 4.320 -0.001 0.000 0.320 449 A C -0.166 177.450 177.584 0.052 0.000 1.192 449 A CA -0.727 51.353 52.037 0.072 0.000 0.821 449 A CB 0.311 19.304 19.000 -0.011 0.000 1.188 449 A HN 0.792 nan 8.150 nan 0.000 0.492 450 T N 1.749 116.308 114.554 0.009 0.000 2.940 450 T HA 0.437 4.787 4.350 -0.001 0.000 0.309 450 T C -2.273 172.429 174.700 0.003 0.000 1.056 450 T CA -0.797 61.311 62.100 0.013 0.000 1.137 450 T CB -0.035 68.832 68.868 -0.002 0.000 0.976 450 T HN 0.399 nan 8.240 nan 0.000 0.547 451 P HA 0.244 nan 4.420 nan 0.000 0.274 451 P C -0.138 177.196 177.300 0.057 0.000 1.256 451 P CA -0.723 62.394 63.100 0.028 0.000 0.795 451 P CB 0.382 32.109 31.700 0.045 0.000 1.038 452 E N 0.588 120.806 120.200 0.031 0.000 2.376 452 E HA 0.000 4.350 4.350 -0.001 0.000 0.266 452 E C -1.064 175.606 176.600 0.117 0.000 1.009 452 E CA -0.315 56.124 56.400 0.065 0.000 0.902 452 E CB 0.383 30.103 29.700 0.033 0.000 0.972 452 E HN 0.373 nan 8.360 nan 0.000 0.439 453 W N 7.666 128.958 121.300 -0.013 0.000 2.429 453 W HA 0.307 4.967 4.660 -0.001 0.000 0.314 453 W C -2.385 174.134 176.519 -0.000 0.000 1.062 453 W CA -2.700 54.639 57.345 -0.011 0.000 1.211 453 W CB 1.330 30.780 29.460 -0.016 0.000 1.305 453 W HN 0.465 nan 8.180 nan 0.000 0.476 454 P HA 0.049 nan 4.420 nan 0.000 0.260 454 P C 0.562 177.879 177.300 0.029 0.000 1.185 454 P CA 1.783 64.781 63.100 -0.171 0.000 0.763 454 P CB 0.750 32.264 31.700 -0.310 0.000 0.776 455 G N 3.156 111.994 108.800 0.063 0.000 2.561 455 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.203 455 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.203 455 G C 0.006 174.970 174.900 0.107 0.000 1.101 455 G CA 0.124 45.282 45.100 0.096 0.000 0.711 455 G HN 0.775 nan 8.290 nan 0.000 0.511 456 S N 0.440 116.231 115.700 0.151 0.000 2.512 456 S HA 0.690 5.160 4.470 -0.001 0.000 0.291 456 S C 0.507 175.191 174.600 0.141 0.000 1.151 456 S CA 0.125 58.404 58.200 0.130 0.000 1.120 456 S CB 1.833 65.111 63.200 0.129 0.000 1.029 456 S HN 0.590 nan 8.310 nan 0.000 0.485 457 R N 1.517 122.090 120.500 0.122 0.000 2.254 457 R HA 0.122 4.462 4.340 -0.001 0.000 0.195 457 R C -0.098 176.329 176.300 0.211 0.000 0.957 457 R CA 0.541 56.729 56.100 0.147 0.000 1.024 457 R CB 0.204 30.567 30.300 0.104 0.000 0.952 457 R HN 0.495 nan 8.270 nan 0.000 0.484 458 D N 0.801 121.295 120.400 0.157 0.000 2.395 458 D HA 0.024 4.663 4.640 -0.001 0.000 0.213 458 D C -0.463 175.925 176.300 0.147 0.000 1.110 458 D CA 0.334 54.396 54.000 0.104 0.000 0.835 458 D CB 0.695 41.481 40.800 -0.023 0.000 0.965 458 D HN 0.329 nan 8.370 nan 0.000 0.505 459 K N -0.422 120.132 120.400 0.256 0.000 2.385 459 K HA 0.777 5.097 4.320 -0.001 0.000 0.248 459 K C -0.653 176.099 176.600 0.253 0.000 0.955 459 K CA -0.972 55.460 56.287 0.241 0.000 0.816 459 K CB 2.604 35.159 32.500 0.092 0.000 1.250 459 K HN -0.326 nan 8.250 nan 0.000 0.434 460 R N -0.049 120.547 120.500 0.160 0.000 2.739 460 R HA 0.463 4.803 4.340 -0.001 0.000 0.271 460 R C -1.494 174.743 176.300 -0.105 0.000 1.010 460 R CA -0.484 55.596 56.100 -0.033 0.000 0.897 460 R CB 2.631 32.774 30.300 -0.262 0.000 1.236 460 R HN 0.853 nan 8.270 nan 0.000 0.466 461 T N 2.634 117.115 114.554 -0.121 0.000 2.856 461 T HA 0.586 4.936 4.350 -0.001 0.000 0.283 461 T C -0.613 174.004 174.700 -0.138 0.000 1.008 461 T CA -0.679 61.335 62.100 -0.144 0.000 0.997 461 T CB 0.807 69.612 68.868 -0.106 0.000 0.992 461 T HN 0.179 nan 8.240 nan 0.000 0.454 462 L N 2.059 123.167 121.223 -0.192 0.000 2.334 462 L HA 0.869 5.209 4.340 -0.001 0.000 0.276 462 L C -0.127 176.796 176.870 0.088 0.000 1.014 462 L CA -1.125 53.673 54.840 -0.070 0.000 0.815 462 L CB 1.643 43.585 42.059 -0.194 0.000 1.268 462 L HN 0.744 nan 8.230 nan 0.000 0.428 463 A N 1.865 124.873 122.820 0.314 0.000 2.455 463 A HA 0.744 5.064 4.320 -0.001 0.000 0.300 463 A C -0.837 177.059 177.584 0.520 0.000 1.040 463 A CA -0.578 51.716 52.037 0.429 0.000 0.697 463 A CB 1.499 20.698 19.000 0.331 0.000 1.265 463 A HN 0.855 nan 8.150 nan 0.000 0.407 464 c N 1.243 120.146 118.600 0.505 0.000 2.547 464 c HA 0.837 5.406 4.570 -0.001 0.000 0.313 464 c C -0.746 173.534 174.090 0.316 0.000 1.191 464 c CA -0.937 55.576 56.329 0.306 0.000 1.474 464 c CB 0.386 42.900 42.510 0.007 0.000 2.081 464 c HN 1.060 nan 8.230 nan 0.000 0.476 465 L N 3.706 125.095 121.223 0.276 0.000 2.272 465 L HA 0.722 5.061 4.340 -0.001 0.000 0.289 465 L C -0.557 176.368 176.870 0.091 0.000 1.032 465 L CA -0.696 54.189 54.840 0.075 0.000 0.810 465 L CB 0.462 42.600 42.059 0.132 0.000 1.205 465 L HN 0.758 nan 8.230 nan 0.000 0.422 466 I N 5.999 126.609 120.570 0.067 0.000 2.362 466 I HA 0.456 4.625 4.170 -0.001 0.000 0.289 466 I C -0.320 175.987 176.117 0.317 0.000 0.994 466 I CA -0.323 61.038 61.300 0.102 0.000 1.158 466 I CB 1.348 39.371 38.000 0.039 0.000 1.315 466 I HN 0.733 nan 8.210 nan 0.000 0.451 467 Q N 4.373 124.340 119.800 0.279 0.000 2.693 467 Q HA 0.509 4.849 4.340 -0.001 0.000 0.306 467 Q C -0.620 175.466 176.000 0.142 0.000 0.969 467 Q CA -1.065 54.873 55.803 0.225 0.000 0.757 467 Q CB 1.274 30.105 28.738 0.155 0.000 1.494 467 Q HN 0.444 nan 8.270 nan 0.000 0.459 468 N N -0.522 118.151 118.700 -0.046 0.000 2.740 468 N HA -0.156 4.584 4.740 -0.001 0.000 0.248 468 N C -1.422 174.084 175.510 -0.006 0.000 1.062 468 N CA 1.394 54.412 53.050 -0.054 0.000 0.704 468 N CB -1.545 36.953 38.487 0.018 0.000 0.968 468 N HN 0.579 nan 8.380 nan 0.000 0.547 469 F N -1.159 118.803 119.950 0.019 0.000 2.538 469 F HA 0.854 5.380 4.527 -0.000 0.000 0.325 469 F C 0.081 175.961 175.800 0.134 0.000 1.066 469 F CA -1.278 56.663 58.000 -0.099 0.000 0.946 469 F CB 1.225 39.965 39.000 -0.433 0.000 1.199 469 F HN -0.094 nan 8.300 nan 0.000 0.473 470 M N 3.146 122.983 119.600 0.394 0.000 2.371 470 M HA 0.400 4.880 4.480 -0.001 0.000 0.287 470 M C -2.793 173.863 176.300 0.592 0.000 1.149 470 M CA -1.800 53.798 55.300 0.495 0.000 0.929 470 M CB 2.760 35.556 32.600 0.327 0.000 1.683 470 M HN 0.372 nan 8.290 nan 0.000 0.470 471 P HA 0.021 nan 4.420 nan 0.000 0.282 471 P C -0.277 177.227 177.300 0.340 0.000 1.286 471 P CA 0.175 63.461 63.100 0.310 0.000 0.777 471 P CB 0.371 32.163 31.700 0.154 0.000 1.184 472 E N -1.211 118.869 120.200 -0.200 0.000 2.285 472 E HA -0.041 4.309 4.350 -0.001 0.000 0.194 472 E C -0.138 176.470 176.600 0.014 0.000 0.997 472 E CA 0.287 56.346 56.400 -0.569 0.000 0.845 472 E CB -0.536 28.220 29.700 -1.573 0.000 0.782 472 E HN 0.296 nan 8.360 nan 0.000 0.491 473 D N 1.670 122.077 120.400 0.012 0.000 2.434 473 D HA 0.148 4.788 4.640 -0.001 0.000 0.252 473 D C -0.095 176.215 176.300 0.017 0.000 1.185 473 D CA 0.707 54.709 54.000 0.004 0.000 0.886 473 D CB 1.214 42.006 40.800 -0.013 0.000 1.148 473 D HN 0.244 nan 8.370 nan 0.000 0.483 474 I N 0.187 120.751 120.570 -0.010 0.000 3.093 474 I HA 0.216 4.386 4.170 -0.001 0.000 0.308 474 I C -1.262 174.831 176.117 -0.040 0.000 1.303 474 I CA -0.477 60.780 61.300 -0.072 0.000 0.975 474 I CB 2.177 39.977 38.000 -0.333 0.000 1.286 474 I HN 0.139 nan 8.210 nan 0.000 0.459 475 S N 2.976 118.656 115.700 -0.034 0.000 2.571 475 S HA 0.655 5.124 4.470 -0.001 0.000 0.284 475 S C -1.270 173.307 174.600 -0.038 0.000 1.128 475 S CA -0.506 57.696 58.200 0.004 0.000 0.970 475 S CB 2.146 65.398 63.200 0.086 0.000 1.039 475 S HN 0.325 nan 8.310 nan 0.000 0.485 476 V N 4.162 124.057 119.914 -0.033 0.000 2.495 476 V HA 0.614 4.733 4.120 -0.001 0.000 0.298 476 V C -0.425 175.607 176.094 -0.105 0.000 1.031 476 V CA -0.702 61.534 62.300 -0.108 0.000 0.871 476 V CB 1.582 33.350 31.823 -0.092 0.000 0.988 476 V HN 0.941 nan 8.190 nan 0.000 0.432 477 Q N 2.668 122.335 119.800 -0.220 0.000 2.456 477 Q HA 0.650 4.990 4.340 -0.001 0.000 0.283 477 Q C -2.103 173.745 176.000 -0.252 0.000 1.084 477 Q CA -0.944 54.785 55.803 -0.123 0.000 0.801 477 Q CB 2.566 31.251 28.738 -0.088 0.000 1.434 477 Q HN 0.578 nan 8.270 nan 0.000 0.419 478 W N 1.185 122.421 121.300 -0.107 0.000 2.736 478 W HA 0.631 5.290 4.660 -0.001 0.000 0.335 478 W C -1.403 175.152 176.519 0.060 0.000 1.059 478 W CA -0.542 56.782 57.345 -0.036 0.000 1.226 478 W CB 1.717 31.148 29.460 -0.049 0.000 1.416 478 W HN 0.473 nan 8.180 nan 0.000 0.505 479 L N 3.054 124.467 121.223 0.317 0.000 2.386 479 L HA 0.473 4.812 4.340 -0.001 0.000 0.271 479 L C -0.446 176.599 176.870 0.293 0.000 0.993 479 L CA -0.876 54.106 54.840 0.237 0.000 0.819 479 L CB 1.889 44.021 42.059 0.122 0.000 1.294 479 L HN 0.470 nan 8.230 nan 0.000 0.414 480 H N 3.950 123.090 119.070 0.117 0.000 2.689 480 H HA 0.289 4.844 4.556 -0.001 0.000 0.346 480 H C -0.241 175.077 175.328 -0.017 0.000 1.037 480 H CA -0.380 55.679 56.048 0.018 0.000 1.234 480 H CB 1.474 31.288 29.762 0.087 0.000 1.572 480 H HN 0.843 nan 8.280 nan 0.000 0.524 481 N N 3.710 122.116 118.700 -0.489 0.000 2.783 481 N HA -0.206 4.534 4.740 -0.001 0.000 0.247 481 N C -0.452 174.956 175.510 -0.170 0.000 1.089 481 N CA 0.796 53.598 53.050 -0.414 0.000 0.690 481 N CB -0.285 37.879 38.487 -0.539 0.000 0.991 481 N HN 0.852 nan 8.380 nan 0.000 0.552 482 E N -2.509 117.636 120.200 -0.092 0.000 3.799 482 E HA -0.195 4.155 4.350 -0.001 0.000 0.320 482 E C -0.635 175.961 176.600 -0.008 0.000 0.760 482 E CA 1.456 57.834 56.400 -0.037 0.000 1.153 482 E CB -0.696 28.979 29.700 -0.042 0.000 1.589 482 E HN 0.368 nan 8.360 nan 0.000 0.448 483 V N 1.089 120.999 119.914 -0.007 0.000 2.435 483 V HA 0.268 4.388 4.120 -0.001 0.000 0.290 483 V C 0.509 176.651 176.094 0.080 0.000 1.030 483 V CA -0.457 61.861 62.300 0.031 0.000 0.881 483 V CB 1.703 33.538 31.823 0.021 0.000 0.983 483 V HN 0.160 nan 8.190 nan 0.000 0.445 484 Q N 3.773 123.626 119.800 0.089 0.000 2.314 484 Q HA 0.467 4.807 4.340 -0.001 0.000 0.258 484 Q C -0.888 175.189 176.000 0.129 0.000 0.954 484 Q CA -0.397 55.477 55.803 0.118 0.000 0.890 484 Q CB 0.945 29.740 28.738 0.095 0.000 1.210 484 Q HN 0.644 nan 8.270 nan 0.000 0.410 485 L N 5.062 126.393 121.223 0.181 0.000 2.456 485 L HA 0.479 4.819 4.340 -0.001 0.000 0.257 485 L C -1.808 175.138 176.870 0.128 0.000 1.162 485 L CA -2.130 52.811 54.840 0.168 0.000 0.808 485 L CB 0.412 42.603 42.059 0.220 0.000 1.136 485 L HN 0.671 nan 8.230 nan 0.000 0.466 486 P HA 0.003 nan 4.420 nan 0.000 0.275 486 P C -0.185 177.099 177.300 -0.027 0.000 1.227 486 P CA -0.286 62.825 63.100 0.018 0.000 0.781 486 P CB 1.014 32.714 31.700 -0.000 0.000 0.906 487 D N 2.596 122.946 120.400 -0.083 0.000 2.203 487 D HA -0.186 4.454 4.640 -0.001 0.000 0.199 487 D C 1.686 177.761 176.300 -0.375 0.000 0.997 487 D CA 1.661 55.524 54.000 -0.229 0.000 0.863 487 D CB -0.005 40.699 40.800 -0.161 0.000 0.928 487 D HN 0.467 nan 8.370 nan 0.000 0.458 488 A N 0.278 122.975 122.820 -0.205 0.000 2.209 488 A HA -0.107 4.213 4.320 -0.001 0.000 0.212 488 A C 2.048 179.528 177.584 -0.173 0.000 1.158 488 A CA 0.672 52.606 52.037 -0.173 0.000 0.742 488 A CB -0.202 18.738 19.000 -0.099 0.000 0.790 488 A HN 0.004 nan 8.150 nan 0.000 0.472 489 R N -0.033 120.360 120.500 -0.177 0.000 2.236 489 R HA 0.008 4.348 4.340 -0.001 0.000 0.208 489 R C 0.100 176.336 176.300 -0.106 0.000 1.036 489 R CA 1.352 57.391 56.100 -0.101 0.000 1.001 489 R CB -0.282 30.013 30.300 -0.009 0.000 0.896 489 R HN 0.860 nan 8.270 nan 0.000 0.464 490 H N -4.066 114.951 119.070 -0.087 0.000 2.990 490 H HA 0.647 5.203 4.556 -0.001 0.000 0.343 490 H C -1.140 174.185 175.328 -0.005 0.000 1.270 490 H CA -0.920 55.062 56.048 -0.109 0.000 1.118 490 H CB 1.020 30.654 29.762 -0.213 0.000 1.861 490 H HN -0.032 nan 8.280 nan 0.000 0.544 491 S N -0.032 115.796 115.700 0.213 0.000 2.638 491 S HA 0.835 5.305 4.470 -0.001 0.000 0.302 491 S C -1.012 173.776 174.600 0.314 0.000 1.096 491 S CA -0.711 57.598 58.200 0.181 0.000 0.953 491 S CB 1.915 65.166 63.200 0.085 0.000 1.107 491 S HN 0.852 nan 8.310 nan 0.000 0.503 492 T N 1.699 116.395 114.554 0.237 0.000 3.071 492 T HA 0.521 4.871 4.350 -0.001 0.000 0.311 492 T C 0.078 174.881 174.700 0.172 0.000 1.042 492 T CA -0.704 61.543 62.100 0.244 0.000 1.028 492 T CB 1.425 70.439 68.868 0.244 0.000 1.068 492 T HN 0.990 nan 8.240 nan 0.000 0.451 493 T N 1.654 116.325 114.554 0.195 0.000 2.701 493 T HA 0.326 4.676 4.350 -0.001 0.000 0.303 493 T C 0.214 174.965 174.700 0.086 0.000 1.030 493 T CA -0.588 61.599 62.100 0.145 0.000 1.010 493 T CB 0.310 69.300 68.868 0.204 0.000 1.007 493 T HN 0.557 nan 8.240 nan 0.000 0.532 494 Q N 1.394 121.219 119.800 0.041 0.000 2.259 494 Q HA 0.332 4.671 4.340 -0.001 0.000 0.249 494 Q C -2.377 173.599 176.000 -0.040 0.000 0.914 494 Q CA -1.975 53.834 55.803 0.010 0.000 0.904 494 Q CB 0.556 29.298 28.738 0.006 0.000 1.213 494 Q HN 0.495 nan 8.270 nan 0.000 0.428 495 P HA -0.018 nan 4.420 nan 0.000 0.264 495 P C -1.019 176.262 177.300 -0.030 0.000 1.183 495 P CA 0.512 63.597 63.100 -0.024 0.000 0.763 495 P CB 0.590 32.276 31.700 -0.023 0.000 0.807 496 R N 1.960 122.335 120.500 -0.207 0.000 2.604 496 R HA 0.258 4.598 4.340 -0.001 0.000 0.281 496 R C -0.177 176.046 176.300 -0.128 0.000 1.020 496 R CA -1.114 54.890 56.100 -0.161 0.000 0.899 496 R CB 2.195 32.302 30.300 -0.321 0.000 1.205 496 R HN 0.463 nan 8.270 nan 0.000 0.450 497 K N 0.889 121.227 120.400 -0.103 0.000 2.380 497 K HA 0.093 4.413 4.320 -0.001 0.000 0.267 497 K C 0.350 176.958 176.600 0.013 0.000 0.990 497 K CA -0.174 55.932 56.287 -0.302 0.000 0.946 497 K CB 0.176 32.471 32.500 -0.340 0.000 0.937 497 K HN 0.578 nan 8.250 nan 0.000 0.491 498 T N -0.737 113.777 114.554 -0.068 0.000 2.824 498 T HA 0.164 4.514 4.350 -0.001 0.000 0.277 498 T C 0.731 175.400 174.700 -0.052 0.000 0.975 498 T CA -0.980 61.117 62.100 -0.005 0.000 0.966 498 T CB 0.744 69.573 68.868 -0.064 0.000 1.054 498 T HN 0.416 nan 8.240 nan 0.000 0.533 499 K N 0.445 120.814 120.400 -0.052 0.000 2.569 499 K HA 0.221 4.540 4.320 -0.001 0.000 0.193 499 K C 1.024 177.592 176.600 -0.053 0.000 1.026 499 K CA 0.170 56.429 56.287 -0.046 0.000 1.093 499 K CB -0.434 32.040 32.500 -0.043 0.000 0.849 499 K HN 0.801 nan 8.250 nan 0.000 0.509 500 G N -0.404 108.354 108.800 -0.070 0.000 3.354 500 G HA2 0.181 4.140 3.960 -0.001 0.000 0.174 500 G HA3 0.181 4.140 3.960 -0.001 0.000 0.174 500 G C -1.027 173.815 174.900 -0.097 0.000 1.140 500 G CA -0.359 44.700 45.100 -0.068 0.000 0.897 500 G HN 0.070 nan 8.290 nan 0.000 0.685 501 S N 0.161 115.807 115.700 -0.090 0.000 2.480 501 S HA 0.696 5.165 4.470 -0.001 0.000 0.286 501 S C 0.390 174.894 174.600 -0.160 0.000 1.180 501 S CA 0.342 58.475 58.200 -0.112 0.000 1.075 501 S CB 0.831 63.996 63.200 -0.058 0.000 0.996 501 S HN 2.091 nan 8.310 nan 0.000 0.487 502 G N 1.605 110.238 108.800 -0.279 0.000 2.603 502 G HA2 0.018 3.977 3.960 -0.001 0.000 0.686 502 G HA3 0.018 3.977 3.960 -0.001 0.000 0.686 502 G C -1.202 173.291 174.900 -0.678 0.000 1.286 502 G CA -1.037 43.845 45.100 -0.362 0.000 0.871 502 G HN 0.454 nan 8.290 nan 0.000 0.568 503 F N -0.289 119.340 119.950 -0.536 0.000 2.541 503 F HA 0.903 5.429 4.527 -0.000 0.000 0.331 503 F C 0.591 175.902 175.800 -0.815 0.000 1.057 503 F CA -0.516 57.084 58.000 -0.665 0.000 0.975 503 F CB 1.801 40.331 39.000 -0.782 0.000 1.246 503 F HN 0.714 nan 8.300 nan 0.000 0.484 504 F N -0.780 118.995 119.950 -0.291 0.000 2.626 504 F HA 0.908 5.434 4.527 -0.001 0.000 0.311 504 F C -1.913 173.924 175.800 0.063 0.000 1.088 504 F CA -1.346 56.575 58.000 -0.133 0.000 0.949 504 F CB 1.195 40.101 39.000 -0.158 0.000 1.322 504 F HN 0.313 nan 8.300 nan 0.000 0.461 505 V N 2.113 122.142 119.914 0.192 0.000 3.049 505 V HA 0.570 4.689 4.120 -0.001 0.000 0.309 505 V C -1.669 174.490 176.094 0.109 0.000 1.148 505 V CA -0.817 61.548 62.300 0.108 0.000 0.990 505 V CB 2.542 34.493 31.823 0.214 0.000 1.039 505 V HN 0.729 nan 8.190 nan 0.000 0.430 506 F N 1.789 121.910 119.950 0.286 0.000 2.520 506 F HA 0.722 5.249 4.527 -0.001 0.000 0.322 506 F C 0.353 176.298 175.800 0.242 0.000 1.103 506 F CA -0.203 57.968 58.000 0.285 0.000 0.926 506 F CB 2.248 41.415 39.000 0.279 0.000 1.154 506 F HN 0.367 nan 8.300 nan 0.000 0.453 507 S N 3.373 119.372 115.700 0.498 0.000 2.513 507 S HA 0.701 5.171 4.470 -0.001 0.000 0.299 507 S C -1.056 173.845 174.600 0.502 0.000 1.087 507 S CA -0.659 57.825 58.200 0.473 0.000 1.012 507 S CB 1.228 64.700 63.200 0.454 0.000 1.044 507 S HN 0.720 nan 8.310 nan 0.000 0.485 508 R N 3.153 123.856 120.500 0.339 0.000 2.532 508 R HA 0.615 4.955 4.340 -0.001 0.000 0.297 508 R C -2.059 174.139 176.300 -0.170 0.000 0.984 508 R CA -0.668 55.497 56.100 0.109 0.000 0.884 508 R CB 1.203 31.544 30.300 0.069 0.000 1.182 508 R HN 0.535 nan 8.270 nan 0.000 0.442 509 L N 3.584 124.495 121.223 -0.520 0.000 2.342 509 L HA 0.394 4.733 4.340 -0.001 0.000 0.276 509 L C -0.782 175.811 176.870 -0.462 0.000 0.997 509 L CA -0.164 54.235 54.840 -0.736 0.000 0.838 509 L CB 1.807 42.904 42.059 -1.603 0.000 1.224 509 L HN 0.617 nan 8.230 nan 0.000 0.416 510 E N 3.347 123.375 120.200 -0.287 0.000 2.257 510 E HA 0.312 4.661 4.350 -0.001 0.000 0.278 510 E C -0.945 175.528 176.600 -0.212 0.000 1.049 510 E CA -0.100 56.181 56.400 -0.199 0.000 0.876 510 E CB 1.811 31.436 29.700 -0.125 0.000 1.035 510 E HN 0.419 nan 8.360 nan 0.000 0.419 511 V N 2.874 122.668 119.914 -0.199 0.000 3.019 511 V HA 0.508 4.628 4.120 -0.001 0.000 0.317 511 V C -0.273 175.842 176.094 0.035 0.000 1.094 511 V CA -0.369 61.824 62.300 -0.178 0.000 1.000 511 V CB 2.425 33.961 31.823 -0.479 0.000 1.060 511 V HN 0.882 nan 8.190 nan 0.000 0.443 512 T N 0.880 115.467 114.554 0.055 0.000 2.887 512 T HA 0.420 4.769 4.350 -0.001 0.000 0.288 512 T C 0.809 175.274 174.700 -0.392 0.000 1.021 512 T CA -0.392 61.685 62.100 -0.038 0.000 1.000 512 T CB 1.628 70.443 68.868 -0.087 0.000 1.034 512 T HN 0.714 nan 8.240 nan 0.000 0.467 513 R N 1.361 121.218 120.500 -1.071 0.000 2.103 513 R HA -0.144 4.196 4.340 -0.001 0.000 0.242 513 R C 2.370 178.055 176.300 -1.026 0.000 1.142 513 R CA 1.998 56.864 56.100 -2.056 0.000 0.960 513 R CB -1.038 28.538 30.300 -1.206 0.000 0.858 513 R HN 0.839 nan 8.270 nan 0.000 0.439 514 A N 0.854 123.380 122.820 -0.490 0.000 1.940 514 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 514 A C 1.937 179.446 177.584 -0.123 0.000 1.176 514 A CA 1.849 53.741 52.037 -0.242 0.000 0.631 514 A CB -0.471 18.450 19.000 -0.131 0.000 0.814 514 A HN 0.586 nan 8.150 nan 0.000 0.446 515 E N -1.332 118.829 120.200 -0.064 0.000 2.072 515 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 515 E C 1.819 178.604 176.600 0.308 0.000 0.985 515 E CA 1.494 57.985 56.400 0.152 0.000 0.801 515 E CB -0.265 29.508 29.700 0.122 0.000 0.750 515 E HN 1.041 nan 8.360 nan 0.000 0.452 516 W N 1.215 122.686 121.300 0.285 0.000 2.658 516 W HA 0.125 4.785 4.660 0.000 0.000 0.263 516 W C 1.232 177.855 176.519 0.174 0.000 1.274 516 W CA 0.264 57.797 57.345 0.313 0.000 1.343 516 W CB -0.137 29.545 29.460 0.371 0.000 1.106 516 W HN -0.114 nan 8.180 nan 0.000 0.615 517 E N 0.591 120.808 120.200 0.029 0.000 2.285 517 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 517 E C 2.138 178.787 176.600 0.080 0.000 0.997 517 E CA 0.643 57.077 56.400 0.056 0.000 0.845 517 E CB -0.208 29.426 29.700 -0.111 0.000 0.782 517 E HN 0.302 nan 8.360 nan 0.000 0.491 518 Q N 1.390 121.244 119.800 0.090 0.000 1.856 518 Q HA -0.115 4.225 4.340 -0.001 0.000 0.233 518 Q C 0.631 176.684 176.000 0.088 0.000 0.995 518 Q CA 1.365 57.222 55.803 0.091 0.000 0.877 518 Q CB 0.108 28.946 28.738 0.167 0.000 0.937 518 Q HN -0.107 nan 8.270 nan 0.000 0.423 519 K N 1.261 121.746 120.400 0.141 0.000 2.545 519 K HA 0.122 4.441 4.320 -0.001 0.000 0.252 519 K C -1.815 174.857 176.600 0.120 0.000 0.948 519 K CA -0.258 56.064 56.287 0.057 0.000 0.827 519 K CB 1.485 33.910 32.500 -0.126 0.000 1.128 519 K HN -0.028 nan 8.250 nan 0.000 0.429 520 D N 3.702 124.173 120.400 0.118 0.000 2.741 520 D HA 0.122 4.762 4.640 -0.001 0.000 0.233 520 D C -1.117 175.214 176.300 0.052 0.000 1.160 520 D CA 0.221 54.322 54.000 0.168 0.000 1.003 520 D CB -0.008 40.944 40.800 0.254 0.000 1.064 520 D HN 0.607 nan 8.370 nan 0.000 0.503 521 E N 1.814 121.893 120.200 -0.202 0.000 2.343 521 E HA 0.252 4.602 4.350 -0.001 0.000 0.288 521 E C -1.618 174.780 176.600 -0.338 0.000 0.907 521 E CA -0.633 55.706 56.400 -0.101 0.000 0.792 521 E CB 0.664 30.343 29.700 -0.035 0.000 1.275 521 E HN -0.002 nan 8.360 nan 0.000 0.402 522 F N 3.962 124.037 119.950 0.208 0.000 2.540 522 F HA 0.545 5.071 4.527 -0.001 0.000 0.317 522 F C -0.053 175.887 175.800 0.234 0.000 1.104 522 F CA -0.725 57.436 58.000 0.269 0.000 0.913 522 F CB 1.509 40.666 39.000 0.261 0.000 1.170 522 F HN 0.311 nan 8.300 nan 0.000 0.450 523 I N 2.955 123.730 120.570 0.342 0.000 2.362 523 I HA 0.261 4.430 4.170 -0.001 0.000 0.289 523 I C -0.649 175.390 176.117 -0.129 0.000 0.994 523 I CA -0.720 60.641 61.300 0.102 0.000 1.158 523 I CB 1.466 39.489 38.000 0.038 0.000 1.315 523 I HN 0.640 nan 8.210 nan 0.000 0.451 524 c N 8.042 126.365 118.600 -0.461 0.000 2.281 524 c HA 0.478 5.047 4.570 -0.001 0.000 0.336 524 c C 0.337 174.079 174.090 -0.579 0.000 1.217 524 c CA -0.443 55.253 56.329 -1.054 0.000 1.730 524 c CB -0.280 41.541 42.510 -1.149 0.000 2.338 524 c HN 0.907 nan 8.230 nan 0.000 0.521 525 R N 4.649 124.844 120.500 -0.507 0.000 2.589 525 R HA 0.733 5.073 4.340 -0.001 0.000 0.293 525 R C -0.728 175.414 176.300 -0.263 0.000 0.963 525 R CA -0.205 55.722 56.100 -0.288 0.000 0.905 525 R CB 1.470 31.674 30.300 -0.159 0.000 1.144 525 R HN 0.889 nan 8.270 nan 0.000 0.459 526 A N 3.630 126.331 122.820 -0.199 0.000 2.343 526 A HA 0.529 4.848 4.320 -0.001 0.000 0.316 526 A C -1.235 176.292 177.584 -0.096 0.000 1.104 526 A CA -0.664 51.270 52.037 -0.173 0.000 0.768 526 A CB 1.875 20.737 19.000 -0.230 0.000 1.213 526 A HN 0.468 nan 8.150 nan 0.000 0.456 527 V N 3.176 123.069 119.914 -0.036 0.000 2.347 527 V HA 0.454 4.574 4.120 -0.001 0.000 0.280 527 V C -0.451 175.667 176.094 0.040 0.000 1.021 527 V CA -0.170 62.150 62.300 0.033 0.000 0.847 527 V CB 0.828 32.744 31.823 0.154 0.000 0.990 527 V HN 1.011 nan 8.190 nan 0.000 0.444 528 H N 2.168 121.170 119.070 -0.114 0.000 2.851 528 H HA 0.333 4.889 4.556 -0.001 0.000 0.372 528 H C 0.975 176.215 175.328 -0.146 0.000 1.158 528 H CA -0.409 55.572 56.048 -0.112 0.000 1.159 528 H CB 2.031 31.671 29.762 -0.204 0.000 1.757 528 H HN 0.729 nan 8.280 nan 0.000 0.546 529 E N 2.654 122.603 120.200 -0.418 0.000 2.265 529 E HA -0.113 4.237 4.350 -0.001 0.000 0.196 529 E C 0.980 177.479 176.600 -0.167 0.000 0.996 529 E CA 1.160 57.370 56.400 -0.317 0.000 0.832 529 E CB 0.076 29.770 29.700 -0.010 0.000 0.756 529 E HN 0.486 nan 8.360 nan 0.000 0.491 530 A N 1.098 123.985 122.820 0.112 0.000 2.178 530 A HA 0.442 4.762 4.320 -0.001 0.000 0.211 530 A C 1.350 178.974 177.584 0.067 0.000 1.157 530 A CA 0.345 52.483 52.037 0.168 0.000 0.780 530 A CB -0.058 19.138 19.000 0.326 0.000 0.828 530 A HN 0.375 nan 8.150 nan 0.000 0.476 531 A N 0.540 123.377 122.820 0.030 0.000 2.371 531 A HA 0.566 4.886 4.320 -0.001 0.000 0.257 531 A C 0.556 178.083 177.584 -0.094 0.000 1.089 531 A CA 0.434 52.446 52.037 -0.042 0.000 0.794 531 A CB 0.078 19.043 19.000 -0.058 0.000 1.029 531 A HN 1.111 nan 8.150 nan 0.000 0.488 532 S N 1.486 117.141 115.700 -0.074 0.000 2.627 532 S HA 0.745 5.214 4.470 -0.001 0.000 0.283 532 S C -1.711 172.851 174.600 -0.065 0.000 1.127 532 S CA -0.541 57.613 58.200 -0.077 0.000 0.863 532 S CB 1.576 64.743 63.200 -0.056 0.000 1.121 532 S HN 0.552 nan 8.310 nan 0.000 0.479 533 P HA 0.132 nan 4.420 nan 0.000 0.218 533 P C 0.493 177.741 177.300 -0.087 0.000 1.152 533 P CA 0.540 63.602 63.100 -0.062 0.000 0.826 533 P CB -0.086 31.587 31.700 -0.045 0.000 0.790 534 S N 0.728 116.375 115.700 -0.087 0.000 2.596 534 S HA 0.150 4.619 4.470 -0.001 0.000 0.248 534 S C 0.114 174.617 174.600 -0.163 0.000 1.162 534 S CA -0.279 57.858 58.200 -0.104 0.000 1.185 534 S CB -0.254 62.909 63.200 -0.062 0.000 0.833 534 S HN 0.076 nan 8.310 nan 0.000 0.472 535 Q N 0.593 120.250 119.800 -0.239 0.000 2.422 535 Q HA -0.195 4.145 4.340 -0.001 0.000 0.245 535 Q C 0.440 176.330 176.000 -0.184 0.000 0.922 535 Q CA 1.658 57.254 55.803 -0.345 0.000 1.192 535 Q CB -2.234 26.036 28.738 -0.781 0.000 1.641 535 Q HN 0.780 nan 8.270 nan 0.000 0.552 536 T N -3.859 110.626 114.554 -0.115 0.000 2.906 536 T HA 0.819 5.168 4.350 -0.001 0.000 0.295 536 T C -0.480 174.168 174.700 -0.087 0.000 1.061 536 T CA -0.458 61.594 62.100 -0.079 0.000 1.000 536 T CB 2.412 71.252 68.868 -0.046 0.000 1.103 536 T HN 0.087 nan 8.240 nan 0.000 0.486 537 V N 3.049 122.901 119.914 -0.103 0.000 2.841 537 V HA 0.740 4.859 4.120 -0.001 0.000 0.310 537 V C -0.773 175.233 176.094 -0.148 0.000 1.090 537 V CA -0.963 61.264 62.300 -0.122 0.000 0.930 537 V CB 1.759 33.498 31.823 -0.140 0.000 1.014 537 V HN 1.220 nan 8.190 nan 0.000 0.425 538 Q N 2.433 122.145 119.800 -0.148 0.000 2.590 538 Q HA 0.925 5.264 4.340 -0.001 0.000 0.295 538 Q C -1.303 174.599 176.000 -0.163 0.000 0.973 538 Q CA -1.277 54.423 55.803 -0.171 0.000 0.768 538 Q CB 3.069 31.725 28.738 -0.136 0.000 1.479 538 Q HN 0.533 nan 8.270 nan 0.000 0.419 539 R N 0.255 120.649 120.500 -0.177 0.000 2.535 539 R HA 0.753 5.093 4.340 -0.001 0.000 0.274 539 R C -2.046 174.192 176.300 -0.104 0.000 1.090 539 R CA 0.200 56.215 56.100 -0.141 0.000 0.930 539 R CB 2.152 32.344 30.300 -0.179 0.000 1.223 539 R HN 0.905 nan 8.270 nan 0.000 0.441 540 A N 2.705 125.500 122.820 -0.042 0.000 2.282 540 A HA 0.808 5.127 4.320 -0.001 0.000 0.319 540 A C -0.972 176.648 177.584 0.059 0.000 1.121 540 A CA -0.492 51.562 52.037 0.029 0.000 0.836 540 A CB 1.591 20.613 19.000 0.037 0.000 1.146 540 A HN 0.663 nan 8.150 nan 0.000 0.494 541 V N 0.460 120.468 119.914 0.156 0.000 3.049 541 V HA 0.757 4.876 4.120 -0.001 0.000 0.309 541 V C -0.563 175.680 176.094 0.250 0.000 1.148 541 V CA -0.253 62.142 62.300 0.158 0.000 0.990 541 V CB 2.568 34.482 31.823 0.152 0.000 1.039 541 V HN 1.058 nan 8.190 nan 0.000 0.430 542 S N 2.449 118.252 115.700 0.172 0.000 2.542 542 S HA 0.479 4.948 4.470 -0.001 0.000 0.293 542 S C 0.606 175.244 174.600 0.064 0.000 1.089 542 S CA 0.092 58.403 58.200 0.186 0.000 0.961 542 S CB 1.738 65.010 63.200 0.119 0.000 1.062 542 S HN 1.330 nan 8.310 nan 0.000 0.483 543 V N 1.347 121.240 119.914 -0.035 0.000 2.283 543 V HA 0.081 4.201 4.120 -0.001 0.000 0.243 543 V C 0.361 176.328 176.094 -0.212 0.000 1.039 543 V CA 1.192 63.326 62.300 -0.277 0.000 1.016 543 V CB -0.808 30.535 31.823 -0.800 0.000 0.650 543 V HN 0.690 nan 8.190 nan 0.000 0.449 544 N N 1.895 120.495 118.700 -0.166 0.000 2.524 544 N HA 0.472 5.212 4.740 -0.001 0.000 0.283 544 N C -2.273 173.230 175.510 -0.012 0.000 1.142 544 N CA -0.942 52.064 53.050 -0.074 0.000 0.984 544 N CB 0.652 39.129 38.487 -0.016 0.000 1.155 544 N HN 0.534 nan 8.380 nan 0.000 0.467 545 P HA 0.000 nan 4.420 nan 0.000 0.216 545 P CA 0.000 63.109 63.100 0.015 0.000 0.800 545 P CB 0.000 31.708 31.700 0.013 0.000 0.726