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 2ziu_1_B DATA FIRST_RESID 247 DATA SEQUENCE ECLKHIIVVL DPVLLQMEGG GQLLGALQTM ECRCVIEAQA VPCSVTWRRX DATA SEQUENCE XXXXXXXXDW VEEPTVLVLL RAEAFVSMID NGKXXXXXXX XXXXXTLQGF DATA SEQUENCE VTDITAKTAG KALSLVIVDQ EXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXSRV DAEEALVDLQ LHTEAQAQIV QSWKELADFT CAFTKAVAEA DATA SEQUENCE PXXXLRDETT FSFCLESDWA GGVKVDLAGR GLALVWRRQI QQLNRVSLEM DATA SEQUENCE ASAVVNAYPS PQLLVQAYQQ CFSDKERQNL LADIQVRRGE XXXXTSRRIG DATA SEQUENCE PELSRRIYLQ MTTLQPHLSL DS 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 247 E HA 0.000 nan 4.350 nan 0.000 0.291 247 E C 0.000 176.608 176.600 0.013 0.000 1.382 247 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 247 E CB 0.000 29.717 29.700 0.028 0.000 0.812 248 C N 0.519 119.834 119.300 0.025 0.000 2.587 248 C HA 0.080 4.542 4.460 0.002 0.000 0.282 248 C C 2.281 177.301 174.990 0.050 0.000 1.277 248 C CA 0.315 59.370 59.018 0.062 0.000 1.702 248 C CB -1.244 26.505 27.740 0.016 0.000 2.113 248 C HN 0.398 nan 8.230 nan 0.000 0.490 249 L N 1.245 122.468 121.223 -0.000 0.000 2.131 249 L HA -0.165 4.177 4.340 0.002 0.000 0.210 249 L C 2.622 179.465 176.870 -0.045 0.000 1.092 249 L CA 1.414 56.250 54.840 -0.007 0.000 0.759 249 L CB -0.704 41.354 42.059 -0.001 0.000 0.903 249 L HN 0.434 nan 8.230 nan 0.000 0.435 250 K N -0.485 119.836 120.400 -0.132 0.000 2.144 250 K HA -0.220 4.102 4.320 0.002 0.000 0.209 250 K C 1.584 178.040 176.600 -0.241 0.000 1.047 250 K CA 1.378 57.528 56.287 -0.228 0.000 0.927 250 K CB -0.428 31.847 32.500 -0.375 0.000 0.716 250 K HN 0.507 nan 8.250 nan 0.000 0.454 251 H N -0.393 118.692 119.070 0.025 0.000 2.543 251 H HA 0.133 4.690 4.556 0.003 0.000 0.269 251 H C 0.263 175.551 175.328 -0.067 0.000 1.005 251 H CA 0.311 56.371 56.048 0.021 0.000 1.146 251 H CB 0.150 29.930 29.762 0.031 0.000 1.353 251 H HN 0.031 nan 8.280 nan 0.000 0.595 252 I N 1.673 122.242 120.570 -0.003 0.000 2.441 252 I HA 0.200 4.371 4.170 0.002 0.000 0.295 252 I C -0.111 175.947 176.117 -0.097 0.000 0.994 252 I CA -1.023 60.251 61.300 -0.043 0.000 1.144 252 I CB 1.935 39.962 38.000 0.046 0.000 1.314 252 I HN -0.112 nan 8.210 nan 0.000 0.445 253 I N 6.613 127.070 120.570 -0.188 0.000 2.382 253 I HA 0.304 4.475 4.170 0.002 0.000 0.286 253 I C -0.062 175.986 176.117 -0.115 0.000 1.002 253 I CA -0.531 60.641 61.300 -0.214 0.000 1.135 253 I CB 1.621 39.334 38.000 -0.479 0.000 1.288 253 I HN 0.067 nan 8.210 nan 0.000 0.448 254 V N 6.940 126.798 119.914 -0.094 0.000 2.407 254 V HA 0.427 4.548 4.120 0.002 0.000 0.278 254 V C -0.012 175.912 176.094 -0.283 0.000 1.037 254 V CA -0.726 61.428 62.300 -0.243 0.000 0.900 254 V CB 1.527 33.271 31.823 -0.132 0.000 0.983 254 V HN 0.398 nan 8.190 nan 0.000 0.459 255 V N 6.773 126.444 119.914 -0.406 0.000 2.357 255 V HA 0.494 4.616 4.120 0.002 0.000 0.284 255 V C -0.278 175.638 176.094 -0.298 0.000 1.018 255 V CA -0.432 61.700 62.300 -0.279 0.000 0.841 255 V CB 1.182 32.871 31.823 -0.223 0.000 0.991 255 V HN 0.625 nan 8.190 nan 0.000 0.437 256 L N 3.541 124.645 121.223 -0.200 0.000 2.334 256 L HA 0.636 4.977 4.340 0.002 0.000 0.270 256 L C -0.188 176.615 176.870 -0.113 0.000 1.018 256 L CA -0.384 54.354 54.840 -0.169 0.000 0.811 256 L CB 1.396 43.375 42.059 -0.133 0.000 1.271 256 L HN 0.575 nan 8.230 nan 0.000 0.443 257 D N 1.271 121.614 120.400 -0.094 0.000 2.198 257 D HA 0.344 4.986 4.640 0.002 0.000 0.245 257 D C -1.648 174.624 176.300 -0.046 0.000 1.079 257 D CA -1.770 52.193 54.000 -0.061 0.000 0.854 257 D CB 1.773 42.543 40.800 -0.049 0.000 1.148 257 D HN 0.224 nan 8.370 nan 0.000 0.456 258 P HA -0.248 nan 4.420 nan 0.000 0.216 258 P C 1.610 178.893 177.300 -0.029 0.000 1.157 258 P CA 1.647 64.728 63.100 -0.032 0.000 0.880 258 P CB -0.216 31.469 31.700 -0.025 0.000 0.791 259 V N -2.071 117.832 119.914 -0.018 0.000 2.469 259 V HA -0.209 3.912 4.120 0.002 0.000 0.251 259 V C 2.528 178.616 176.094 -0.010 0.000 1.064 259 V CA 1.766 64.060 62.300 -0.010 0.000 1.066 259 V CB -1.990 29.836 31.823 0.005 0.000 0.667 259 V HN -0.053 nan 8.190 nan 0.000 0.461 260 L N 0.249 121.465 121.223 -0.011 0.000 1.994 260 L HA -0.048 4.294 4.340 0.002 0.000 0.208 260 L C 2.339 179.190 176.870 -0.033 0.000 1.071 260 L CA 2.208 57.046 54.840 -0.004 0.000 0.745 260 L CB -0.535 41.514 42.059 -0.017 0.000 0.892 260 L HN 0.336 nan 8.230 nan 0.000 0.431 261 L N -1.008 120.185 121.223 -0.051 0.000 2.291 261 L HA -0.124 4.218 4.340 0.002 0.000 0.214 261 L C 2.217 179.031 176.870 -0.093 0.000 1.120 261 L CA 0.652 55.447 54.840 -0.075 0.000 0.799 261 L CB -0.540 41.481 42.059 -0.062 0.000 0.925 261 L HN 0.399 nan 8.230 nan 0.000 0.446 262 Q N -0.283 119.474 119.800 -0.072 0.000 2.466 262 Q HA 0.106 4.447 4.340 0.002 0.000 0.210 262 Q C 0.400 176.341 176.000 -0.099 0.000 0.961 262 Q CA 0.184 55.943 55.803 -0.073 0.000 0.953 262 Q CB 0.206 28.918 28.738 -0.044 0.000 1.011 262 Q HN 0.499 nan 8.270 nan 0.000 0.516 263 M N -0.415 119.099 119.600 -0.142 0.000 2.368 263 M HA 0.089 4.570 4.480 0.002 0.000 0.311 263 M C 0.971 177.017 176.300 -0.423 0.000 1.168 263 M CA -0.055 55.119 55.300 -0.209 0.000 1.044 263 M CB 0.793 33.307 32.600 -0.144 0.000 1.506 263 M HN 0.017 nan 8.290 nan 0.000 0.475 264 E N 0.969 120.872 120.200 -0.496 0.000 2.284 264 E HA -0.182 4.169 4.350 0.002 0.000 0.200 264 E C 1.263 177.255 176.600 -1.014 0.000 1.008 264 E CA 1.305 57.339 56.400 -0.610 0.000 0.829 264 E CB -0.193 29.288 29.700 -0.365 0.000 0.744 264 E HN 0.949 nan 8.360 nan 0.000 0.491 265 G N -0.324 107.518 108.800 -1.596 0.000 3.519 265 G HA2 0.170 4.131 3.960 0.002 0.000 0.269 265 G HA3 0.170 4.131 3.960 0.002 0.000 0.269 265 G C 1.080 175.706 174.900 -0.457 0.000 1.028 265 G CA 0.186 44.608 45.100 -1.129 0.000 0.809 265 G HN 0.273 nan 8.290 nan 0.000 0.521 266 G N 1.350 109.920 108.800 -0.383 0.000 2.440 266 G HA2 -0.046 3.916 3.960 0.002 0.000 0.218 266 G HA3 -0.046 3.916 3.960 0.002 0.000 0.218 266 G C 1.687 176.514 174.900 -0.121 0.000 1.154 266 G CA 1.426 46.416 45.100 -0.185 0.000 0.767 266 G HN 0.475 nan 8.290 nan 0.000 0.552 267 G N -0.152 108.568 108.800 -0.134 0.000 2.404 267 G HA2 -0.204 3.758 3.960 0.002 0.000 0.215 267 G HA3 -0.204 3.758 3.960 0.002 0.000 0.215 267 G C 1.697 176.565 174.900 -0.053 0.000 1.174 267 G CA 1.179 46.229 45.100 -0.083 0.000 0.780 267 G HN 0.512 nan 8.290 nan 0.000 0.537 268 Q N -0.406 119.358 119.800 -0.061 0.000 2.061 268 Q HA -0.049 4.292 4.340 0.002 0.000 0.204 268 Q C 2.459 178.475 176.000 0.027 0.000 0.984 268 Q CA 1.143 56.944 55.803 -0.004 0.000 0.846 268 Q CB -0.246 28.504 28.738 0.020 0.000 0.902 268 Q HN 0.491 nan 8.270 nan 0.000 0.421 269 L N 0.214 121.453 121.223 0.028 0.000 1.970 269 L HA -0.221 4.121 4.340 0.002 0.000 0.212 269 L C 2.412 179.298 176.870 0.026 0.000 1.071 269 L CA 1.368 56.240 54.840 0.054 0.000 0.751 269 L CB -0.399 41.695 42.059 0.057 0.000 0.889 269 L HN 0.403 nan 8.230 nan 0.000 0.432 270 L N 0.282 121.503 121.223 -0.004 0.000 2.046 270 L HA -0.093 4.249 4.340 0.002 0.000 0.208 270 L C 2.322 179.192 176.870 0.000 0.000 1.077 270 L CA 2.141 56.975 54.840 -0.010 0.000 0.747 270 L CB -1.215 40.828 42.059 -0.027 0.000 0.896 270 L HN 0.266 nan 8.230 nan 0.000 0.432 271 G N -1.067 107.733 108.800 0.001 0.000 2.446 271 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 271 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 271 G C 1.608 176.519 174.900 0.019 0.000 1.168 271 G CA 0.945 46.049 45.100 0.007 0.000 0.771 271 G HN 0.654 nan 8.290 nan 0.000 0.551 272 A N 0.798 123.636 122.820 0.030 0.000 1.865 272 A HA 0.038 4.359 4.320 0.002 0.000 0.217 272 A C 2.427 180.035 177.584 0.041 0.000 1.191 272 A CA 1.452 53.514 52.037 0.042 0.000 0.623 272 A CB -0.556 18.480 19.000 0.059 0.000 0.826 272 A HN 0.350 nan 8.150 nan 0.000 0.444 273 L N -1.128 120.120 121.223 0.041 0.000 2.265 273 L HA -0.214 4.128 4.340 0.002 0.000 0.215 273 L C 2.689 179.577 176.870 0.031 0.000 1.117 273 L CA 1.369 56.235 54.840 0.043 0.000 0.782 273 L CB -0.437 41.645 42.059 0.037 0.000 0.914 273 L HN 0.502 nan 8.230 nan 0.000 0.441 274 Q N -0.692 119.121 119.800 0.021 0.000 2.378 274 Q HA -0.128 4.213 4.340 0.002 0.000 0.205 274 Q C 2.241 178.252 176.000 0.017 0.000 0.954 274 Q CA 1.547 57.359 55.803 0.015 0.000 0.901 274 Q CB 0.152 28.896 28.738 0.009 0.000 0.981 274 Q HN 0.627 nan 8.270 nan 0.000 0.483 275 T N -2.013 112.553 114.554 0.021 0.000 2.812 275 T HA -0.018 4.333 4.350 0.002 0.000 0.264 275 T C 1.016 175.728 174.700 0.020 0.000 1.042 275 T CA 0.200 62.312 62.100 0.020 0.000 1.140 275 T CB -0.086 68.796 68.868 0.023 0.000 0.870 275 T HN 0.042 nan 8.240 nan 0.000 0.445 276 M N 1.731 121.346 119.600 0.025 0.000 2.228 276 M HA 0.102 4.583 4.480 0.002 0.000 0.303 276 M C 1.348 177.658 176.300 0.017 0.000 1.099 276 M CA -0.031 55.284 55.300 0.024 0.000 1.171 276 M CB 0.319 32.940 32.600 0.035 0.000 1.412 276 M HN 0.121 nan 8.290 nan 0.000 0.447 277 E N 0.750 120.955 120.200 0.009 0.000 2.515 277 E HA -0.037 4.315 4.350 0.002 0.000 0.201 277 E C 0.190 176.789 176.600 -0.003 0.000 1.071 277 E CA 0.240 56.638 56.400 -0.004 0.000 0.880 277 E CB -0.673 29.015 29.700 -0.021 0.000 0.828 277 E HN 0.665 nan 8.360 nan 0.000 0.540 278 C N 0.445 119.754 119.300 0.014 0.000 2.388 278 C HA 0.564 5.026 4.460 0.002 0.000 0.362 278 C C 0.642 175.641 174.990 0.016 0.000 1.266 278 C CA -1.397 57.633 59.018 0.020 0.000 2.028 278 C CB 0.939 28.712 27.740 0.055 0.000 2.440 278 C HN 0.099 nan 8.230 nan 0.000 0.547 279 R N 2.333 122.838 120.500 0.009 0.000 2.221 279 R HA 0.473 4.815 4.340 0.002 0.000 0.327 279 R C -0.923 175.373 176.300 -0.007 0.000 1.033 279 R CA -0.128 55.980 56.100 0.014 0.000 0.887 279 R CB 0.414 30.741 30.300 0.045 0.000 1.057 279 R HN 0.977 nan 8.270 nan 0.000 0.455 280 C N 4.154 123.449 119.300 -0.008 0.000 2.388 280 C HA 0.544 5.006 4.460 0.002 0.000 0.362 280 C C 0.023 174.998 174.990 -0.025 0.000 1.266 280 C CA -0.623 58.375 59.018 -0.032 0.000 2.028 280 C CB 1.003 28.724 27.740 -0.032 0.000 2.440 280 C HN 0.529 nan 8.230 nan 0.000 0.547 281 V N 4.030 123.916 119.914 -0.047 0.000 2.735 281 V HA 0.531 4.652 4.120 0.002 0.000 0.310 281 V C -0.423 175.641 176.094 -0.050 0.000 1.061 281 V CA -0.367 61.916 62.300 -0.028 0.000 0.913 281 V CB 1.984 33.801 31.823 -0.011 0.000 1.005 281 V HN 0.717 nan 8.190 nan 0.000 0.428 282 I N 4.122 124.673 120.570 -0.033 0.000 2.464 282 I HA 0.474 4.645 4.170 0.002 0.000 0.277 282 I C -0.048 176.051 176.117 -0.030 0.000 1.040 282 I CA -0.112 61.164 61.300 -0.041 0.000 1.153 282 I CB 1.033 39.011 38.000 -0.035 0.000 1.274 282 I HN 0.677 nan 8.210 nan 0.000 0.469 283 E N 3.735 123.913 120.200 -0.037 0.000 2.370 283 E HA 0.806 5.158 4.350 0.002 0.000 0.259 283 E C -0.680 175.903 176.600 -0.029 0.000 0.947 283 E CA -1.186 55.199 56.400 -0.024 0.000 0.809 283 E CB 1.760 31.449 29.700 -0.018 0.000 1.300 283 E HN 0.515 nan 8.360 nan 0.000 0.419 284 A N 0.858 123.666 122.820 -0.019 0.000 2.310 284 A HA 0.409 4.730 4.320 0.002 0.000 0.299 284 A C -0.636 176.936 177.584 -0.020 0.000 1.147 284 A CA -0.268 51.759 52.037 -0.017 0.000 0.818 284 A CB 0.676 19.671 19.000 -0.008 0.000 1.096 284 A HN 0.474 nan 8.150 nan 0.000 0.495 285 Q N 0.455 120.242 119.800 -0.022 0.000 2.394 285 Q HA 0.529 4.870 4.340 0.002 0.000 0.273 285 Q C 1.047 177.041 176.000 -0.011 0.000 1.089 285 Q CA -0.266 55.523 55.803 -0.024 0.000 0.812 285 Q CB 2.083 30.793 28.738 -0.047 0.000 1.353 285 Q HN 0.995 nan 8.270 nan 0.000 0.438 286 A N 1.631 124.447 122.820 -0.007 0.000 1.942 286 A HA -0.213 4.108 4.320 0.002 0.000 0.227 286 A C 0.874 178.462 177.584 0.007 0.000 1.445 286 A CA 2.447 54.484 52.037 0.001 0.000 0.704 286 A CB -0.541 18.457 19.000 -0.002 0.000 0.841 286 A HN 0.455 nan 8.150 nan 0.000 0.495 287 V N 0.058 119.973 119.914 0.002 0.000 2.448 287 V HA 0.549 4.671 4.120 0.002 0.000 0.295 287 V C -2.837 173.273 176.094 0.026 0.000 1.025 287 V CA -2.673 59.639 62.300 0.019 0.000 0.859 287 V CB 1.702 33.525 31.823 -0.001 0.000 0.988 287 V HN 0.188 nan 8.190 nan 0.000 0.431 288 P HA 0.184 nan 4.420 nan 0.000 0.265 288 P C 0.262 177.594 177.300 0.054 0.000 1.187 288 P CA 0.286 63.413 63.100 0.046 0.000 0.766 288 P CB 0.213 31.951 31.700 0.062 0.000 0.820 289 C N 1.551 120.869 119.300 0.030 0.000 4.497 289 C HA -0.098 4.363 4.460 0.002 0.000 0.292 289 C C 0.783 175.778 174.990 0.008 0.000 1.366 289 C CA 1.107 60.144 59.018 0.032 0.000 1.987 289 C CB -3.064 24.719 27.740 0.073 0.000 1.241 289 C HN 0.780 nan 8.230 nan 0.000 0.788 290 S N -0.833 114.850 115.700 -0.029 0.000 2.568 290 S HA 0.853 5.325 4.470 0.002 0.000 0.302 290 S C -0.612 173.897 174.600 -0.152 0.000 1.082 290 S CA 0.016 58.174 58.200 -0.070 0.000 1.009 290 S CB 2.463 65.630 63.200 -0.055 0.000 1.069 290 S HN 1.731 nan 8.310 nan 0.000 0.500 291 V N 1.230 120.993 119.914 -0.253 0.000 2.709 291 V HA 0.912 5.034 4.120 0.002 0.000 0.308 291 V C -0.334 175.328 176.094 -0.720 0.000 1.062 291 V CA 0.325 62.337 62.300 -0.480 0.000 0.901 291 V CB 1.397 32.896 31.823 -0.540 0.000 1.003 291 V HN 1.427 nan 8.190 nan 0.000 0.425 292 T N 2.085 116.159 114.554 -0.800 0.000 2.645 292 T HA 0.771 5.123 4.350 0.002 0.000 0.273 292 T C -0.837 173.387 174.700 -0.793 0.000 0.960 292 T CA -0.737 61.014 62.100 -0.582 0.000 1.051 292 T CB 1.891 70.669 68.868 -0.151 0.000 1.366 292 T HN 0.859 nan 8.240 nan 0.000 0.536 293 W N -0.444 120.830 121.300 -0.044 0.000 3.075 293 W HA 0.677 5.339 4.660 0.002 0.000 0.334 293 W C -0.510 175.940 176.519 -0.114 0.000 1.243 293 W CA -0.914 56.386 57.345 -0.075 0.000 1.170 293 W CB 2.434 31.871 29.460 -0.038 0.000 1.452 293 W HN 0.786 nan 8.180 nan 0.000 0.572 294 R N 0.428 120.947 120.500 0.032 0.000 2.752 294 R HA 0.663 5.005 4.340 0.002 0.000 0.271 294 R C -0.768 175.365 176.300 -0.279 0.000 1.026 294 R CA -1.097 54.912 56.100 -0.152 0.000 0.901 294 R CB 3.199 33.294 30.300 -0.341 0.000 1.243 294 R HN 0.625 nan 8.270 nan 0.000 0.463 306 W N 1.552 122.867 121.300 0.026 0.000 2.534 306 W HA 0.199 4.860 4.660 0.003 0.000 0.340 306 W C 0.449 176.989 176.519 0.035 0.000 1.352 306 W CA -0.647 56.718 57.345 0.034 0.000 1.305 306 W CB 0.780 30.259 29.460 0.032 0.000 1.299 306 W HN -0.048 nan 8.180 nan 0.000 0.572 307 V N 6.113 126.226 119.914 0.333 0.000 2.407 307 V HA 0.164 4.285 4.120 0.002 0.000 0.278 307 V C -0.034 176.113 176.094 0.088 0.000 1.037 307 V CA -0.527 61.872 62.300 0.164 0.000 0.900 307 V CB 1.319 33.219 31.823 0.130 0.000 0.983 307 V HN 0.511 nan 8.190 nan 0.000 0.459 308 E N 4.442 124.689 120.200 0.079 0.000 2.289 308 E HA 0.295 4.646 4.350 0.002 0.000 0.278 308 E C -0.374 176.266 176.600 0.066 0.000 1.032 308 E CA -0.403 56.033 56.400 0.060 0.000 0.854 308 E CB 1.067 30.804 29.700 0.061 0.000 1.046 308 E HN 0.842 nan 8.360 nan 0.000 0.409 309 E N 5.357 125.610 120.200 0.089 0.000 2.313 309 E HA 0.174 4.525 4.350 0.002 0.000 0.272 309 E C -1.833 174.839 176.600 0.120 0.000 1.038 309 E CA -1.792 54.667 56.400 0.099 0.000 0.863 309 E CB 0.975 30.755 29.700 0.132 0.000 1.060 309 E HN 0.333 nan 8.360 nan 0.000 0.402 310 P HA -0.134 nan 4.420 nan 0.000 0.198 310 P C -0.452 176.942 177.300 0.156 0.000 1.043 310 P CA 0.689 63.846 63.100 0.094 0.000 0.892 310 P CB -0.908 30.828 31.700 0.060 0.000 0.701 311 T N -0.302 114.348 114.554 0.161 0.000 2.348 311 T HA -0.028 4.324 4.350 0.002 0.000 0.204 311 T C 0.099 175.032 174.700 0.388 0.000 0.998 311 T CA 0.342 62.600 62.100 0.263 0.000 1.318 311 T CB -0.748 68.263 68.868 0.237 0.000 0.994 311 T HN 0.159 nan 8.240 nan 0.000 0.400 312 V N 4.153 124.261 119.914 0.323 0.000 2.567 312 V HA 0.448 4.569 4.120 0.002 0.000 0.298 312 V C -0.434 175.745 176.094 0.141 0.000 1.047 312 V CA -0.930 61.502 62.300 0.220 0.000 0.880 312 V CB 1.790 33.669 31.823 0.094 0.000 1.009 312 V HN 0.818 nan 8.190 nan 0.000 0.429 313 L N 6.768 128.026 121.223 0.058 0.000 2.264 313 L HA 0.726 5.068 4.340 0.002 0.000 0.289 313 L C -0.464 176.381 176.870 -0.041 0.000 1.044 313 L CA 0.169 54.976 54.840 -0.055 0.000 0.807 313 L CB 1.514 43.446 42.059 -0.212 0.000 1.192 313 L HN 0.452 nan 8.230 nan 0.000 0.425 314 V N 6.114 126.028 119.914 0.001 0.000 2.459 314 V HA 0.392 4.513 4.120 0.002 0.000 0.295 314 V C -0.163 175.963 176.094 0.054 0.000 1.029 314 V CA -0.821 61.492 62.300 0.022 0.000 0.874 314 V CB 1.723 33.557 31.823 0.018 0.000 0.985 314 V HN 0.555 nan 8.190 nan 0.000 0.438 315 L N 5.394 126.659 121.223 0.069 0.000 2.312 315 L HA 0.640 4.982 4.340 0.002 0.000 0.281 315 L C -0.585 176.348 176.870 0.105 0.000 1.070 315 L CA 0.049 54.939 54.840 0.082 0.000 0.805 315 L CB 1.380 43.500 42.059 0.101 0.000 1.174 315 L HN 0.643 nan 8.230 nan 0.000 0.434 316 L N 4.875 126.138 121.223 0.067 0.000 2.424 316 L HA 0.618 4.959 4.340 0.002 0.000 0.258 316 L C -0.760 176.118 176.870 0.015 0.000 0.995 316 L CA -0.460 54.419 54.840 0.065 0.000 0.821 316 L CB 1.984 44.086 42.059 0.071 0.000 1.383 316 L HN 0.746 nan 8.230 nan 0.000 0.410 317 R N 2.985 123.507 120.500 0.037 0.000 2.803 317 R HA 0.829 5.170 4.340 0.002 0.000 0.276 317 R C 0.590 176.923 176.300 0.055 0.000 0.978 317 R CA -0.240 55.874 56.100 0.023 0.000 0.939 317 R CB 1.233 31.570 30.300 0.061 0.000 1.179 317 R HN 0.686 nan 8.270 nan 0.000 0.472 318 A N 1.640 124.481 122.820 0.035 0.000 1.883 318 A HA -0.397 3.925 4.320 0.002 0.000 0.232 318 A C 1.991 179.645 177.584 0.117 0.000 1.671 318 A CA 2.489 54.576 52.037 0.084 0.000 0.748 318 A CB -1.086 17.936 19.000 0.037 0.000 0.850 318 A HN 1.003 nan 8.150 nan 0.000 0.488 319 E N -0.931 119.307 120.200 0.063 0.000 2.005 319 E HA -0.121 4.230 4.350 0.002 0.000 0.198 319 E C 2.283 178.898 176.600 0.026 0.000 1.010 319 E CA 1.357 57.778 56.400 0.034 0.000 0.825 319 E CB -0.386 29.325 29.700 0.018 0.000 0.769 319 E HN 0.603 nan 8.360 nan 0.000 0.456 320 A N 0.350 123.181 122.820 0.019 0.000 2.009 320 A HA -0.242 4.079 4.320 0.002 0.000 0.222 320 A C 2.000 179.581 177.584 -0.006 0.000 1.175 320 A CA 1.775 53.795 52.037 -0.029 0.000 0.651 320 A CB -0.928 18.042 19.000 -0.050 0.000 0.815 320 A HN 0.549 nan 8.150 nan 0.000 0.459 321 F N 0.627 120.526 119.950 -0.087 0.000 2.074 321 F HA -0.072 4.456 4.527 0.002 0.000 0.293 321 F C 2.160 177.929 175.800 -0.052 0.000 1.116 321 F CA 1.649 59.612 58.000 -0.062 0.000 1.212 321 F CB -0.758 38.225 39.000 -0.027 0.000 0.998 321 F HN -0.019 nan 8.300 nan 0.000 0.471 322 V N 0.081 119.894 119.914 -0.169 0.000 2.909 322 V HA -0.303 3.818 4.120 0.002 0.000 0.265 322 V C 2.576 178.543 176.094 -0.211 0.000 1.128 322 V CA 1.733 63.879 62.300 -0.257 0.000 1.149 322 V CB -1.458 30.309 31.823 -0.094 0.000 0.725 322 V HN 0.534 nan 8.190 nan 0.000 0.511 323 S N -0.115 115.487 115.700 -0.164 0.000 2.311 323 S HA -0.200 4.272 4.470 0.002 0.000 0.209 323 S C 2.064 176.574 174.600 -0.150 0.000 1.029 323 S CA 1.686 59.806 58.200 -0.133 0.000 0.968 323 S CB -0.287 62.844 63.200 -0.116 0.000 0.946 323 S HN 0.565 nan 8.310 nan 0.000 0.450 324 M N 1.701 121.207 119.600 -0.157 0.000 2.252 324 M HA -0.170 4.311 4.480 0.002 0.000 0.257 324 M C 1.794 178.012 176.300 -0.137 0.000 1.077 324 M CA 2.073 57.305 55.300 -0.113 0.000 1.066 324 M CB -0.608 31.963 32.600 -0.048 0.000 1.380 324 M HN 0.673 nan 8.290 nan 0.000 0.412 325 I N -2.243 118.180 120.570 -0.245 0.000 2.235 325 I HA -0.139 4.033 4.170 0.002 0.000 0.241 325 I C 1.421 177.449 176.117 -0.149 0.000 1.085 325 I CA 1.616 62.774 61.300 -0.237 0.000 1.378 325 I CB -0.903 36.856 38.000 -0.402 0.000 1.076 325 I HN 0.084 nan 8.210 nan 0.000 0.415 326 D N 1.451 121.765 120.400 -0.144 0.000 2.084 326 D HA -0.132 4.509 4.640 0.002 0.000 0.194 326 D C 0.562 176.820 176.300 -0.071 0.000 0.990 326 D CA 0.988 54.931 54.000 -0.095 0.000 0.826 326 D CB -0.523 40.225 40.800 -0.086 0.000 0.971 326 D HN 0.287 nan 8.370 nan 0.000 0.453 327 N N 0.990 119.647 118.700 -0.071 0.000 1.830 327 N HA -0.124 4.617 4.740 0.002 0.000 0.306 327 N C 0.514 176.000 175.510 -0.040 0.000 1.266 327 N CA 0.734 53.753 53.050 -0.051 0.000 0.920 327 N CB -0.049 38.409 38.487 -0.050 0.000 1.234 327 N HN 0.241 nan 8.380 nan 0.000 0.498 328 G N 1.290 110.070 108.800 -0.033 0.000 3.820 328 G HA2 0.101 4.063 3.960 0.002 0.000 0.293 328 G HA3 0.101 4.063 3.960 0.002 0.000 0.293 328 G C 0.457 175.344 174.900 -0.021 0.000 1.152 328 G CA -0.322 44.762 45.100 -0.026 0.000 0.921 328 G HN 0.536 nan 8.290 nan 0.000 0.544 343 L N 0.414 121.659 121.223 0.036 0.000 2.834 343 L HA 0.482 4.824 4.340 0.002 0.000 0.236 343 L C 1.456 178.401 176.870 0.124 0.000 1.457 343 L CA -0.781 54.087 54.840 0.047 0.000 1.512 343 L CB 0.805 42.876 42.059 0.020 0.000 1.761 343 L HN 0.901 nan 8.230 nan 0.000 0.515 344 Q N 0.552 120.413 119.800 0.102 0.000 2.541 344 Q HA -0.018 4.323 4.340 0.002 0.000 0.215 344 Q C 1.223 177.290 176.000 0.113 0.000 0.977 344 Q CA 1.198 57.080 55.803 0.130 0.000 0.934 344 Q CB -0.246 28.542 28.738 0.084 0.000 0.988 344 Q HN 0.801 nan 8.270 nan 0.000 0.521 345 G N 0.718 109.582 108.800 0.107 0.000 2.443 345 G HA2 -0.253 3.708 3.960 0.002 0.000 0.219 345 G HA3 -0.253 3.708 3.960 0.002 0.000 0.219 345 G C 0.971 175.946 174.900 0.126 0.000 1.131 345 G CA 0.319 45.469 45.100 0.083 0.000 0.775 345 G HN 0.496 nan 8.290 nan 0.000 0.547 346 F N 1.739 121.705 119.950 0.027 0.000 2.192 346 F HA -0.136 4.392 4.527 0.003 0.000 0.301 346 F C 2.343 178.168 175.800 0.041 0.000 1.079 346 F CA 1.239 59.260 58.000 0.036 0.000 1.303 346 F CB -0.250 38.778 39.000 0.047 0.000 1.024 346 F HN 0.026 nan 8.300 nan 0.000 0.494 347 V N -0.393 119.428 119.914 -0.156 0.000 2.719 347 V HA -0.201 3.920 4.120 0.002 0.000 0.252 347 V C 2.179 178.185 176.094 -0.146 0.000 1.065 347 V CA 1.963 64.115 62.300 -0.248 0.000 1.086 347 V CB -0.850 30.929 31.823 -0.072 0.000 0.700 347 V HN 0.408 nan 8.190 nan 0.000 0.467 348 T N 0.791 115.308 114.554 -0.062 0.000 2.612 348 T HA -0.180 4.172 4.350 0.002 0.000 0.259 348 T C 1.803 176.481 174.700 -0.035 0.000 1.065 348 T CA 1.641 63.723 62.100 -0.030 0.000 1.167 348 T CB -0.554 68.315 68.868 0.001 0.000 0.863 348 T HN 0.759 nan 8.240 nan 0.000 0.407 349 D N 1.751 122.140 120.400 -0.019 0.000 2.172 349 D HA -0.157 4.484 4.640 0.002 0.000 0.196 349 D C 2.104 178.380 176.300 -0.040 0.000 0.999 349 D CA 1.040 55.035 54.000 -0.008 0.000 0.856 349 D CB -0.674 40.142 40.800 0.027 0.000 0.934 349 D HN 0.400 nan 8.370 nan 0.000 0.453 350 I N 1.085 121.590 120.570 -0.108 0.000 2.099 350 I HA -0.275 3.896 4.170 0.002 0.000 0.239 350 I C 2.358 178.428 176.117 -0.079 0.000 1.066 350 I CA 2.005 63.218 61.300 -0.145 0.000 1.324 350 I CB -0.567 37.252 38.000 -0.300 0.000 1.037 350 I HN 0.083 nan 8.210 nan 0.000 0.401 351 T N 0.570 115.082 114.554 -0.069 0.000 2.962 351 T HA -0.046 4.305 4.350 0.002 0.000 0.270 351 T C 1.829 176.520 174.700 -0.015 0.000 1.088 351 T CA 1.032 63.113 62.100 -0.032 0.000 1.127 351 T CB -0.237 68.618 68.868 -0.021 0.000 0.883 351 T HN 0.468 nan 8.240 nan 0.000 0.493 352 A N 1.678 124.489 122.820 -0.016 0.000 2.016 352 A HA 0.044 4.365 4.320 0.002 0.000 0.217 352 A C 2.200 179.783 177.584 -0.001 0.000 1.162 352 A CA 0.888 52.923 52.037 -0.004 0.000 0.662 352 A CB -0.167 18.833 19.000 -0.000 0.000 0.812 352 A HN 0.436 nan 8.150 nan 0.000 0.450 353 K N -1.426 118.970 120.400 -0.007 0.000 2.334 353 K HA 0.079 4.401 4.320 0.002 0.000 0.195 353 K C 1.675 178.274 176.600 -0.002 0.000 1.045 353 K CA 0.892 57.177 56.287 -0.002 0.000 1.004 353 K CB 0.124 32.622 32.500 -0.004 0.000 0.837 353 K HN 0.311 nan 8.250 nan 0.000 0.510 354 T N 0.616 115.166 114.554 -0.006 0.000 2.732 354 T HA -0.019 4.332 4.350 0.002 0.000 0.261 354 T C 0.853 175.561 174.700 0.013 0.000 1.040 354 T CA 1.350 63.452 62.100 0.003 0.000 1.145 354 T CB -0.116 68.751 68.868 -0.002 0.000 0.866 354 T HN 0.347 nan 8.240 nan 0.000 0.427 355 A N 0.015 122.842 122.820 0.012 0.000 3.256 355 A HA 0.260 4.581 4.320 0.002 0.000 0.244 355 A C 1.072 178.668 177.584 0.021 0.000 1.350 355 A CA 0.810 52.857 52.037 0.016 0.000 0.831 355 A CB -2.237 16.774 19.000 0.019 0.000 1.046 355 A HN 1.780 nan 8.150 nan 0.000 0.602 356 G N -1.093 107.719 108.800 0.020 0.000 2.385 356 G HA2 -0.234 3.727 3.960 0.002 0.000 0.294 356 G HA3 -0.234 3.727 3.960 0.002 0.000 0.294 356 G C 0.387 175.308 174.900 0.035 0.000 1.070 356 G CA 0.984 46.099 45.100 0.025 0.000 1.172 356 G HN 1.085 nan 8.290 nan 0.000 0.516 357 K N 0.189 120.615 120.400 0.044 0.000 2.334 357 K HA 0.531 4.852 4.320 0.002 0.000 0.195 357 K C 1.291 177.938 176.600 0.079 0.000 1.045 357 K CA 0.583 56.909 56.287 0.065 0.000 1.004 357 K CB 0.457 33.005 32.500 0.079 0.000 0.837 357 K HN 1.820 nan 8.250 nan 0.000 0.510 358 A N 1.417 124.279 122.820 0.070 0.000 3.495 358 A HA -0.082 4.239 4.320 0.002 0.000 0.252 358 A C -0.322 177.328 177.584 0.111 0.000 1.254 358 A CA -0.483 51.601 52.037 0.079 0.000 0.747 358 A CB -1.981 17.066 19.000 0.078 0.000 1.036 358 A HN 0.195 nan 8.150 nan 0.000 0.403 359 L N 0.817 122.087 121.223 0.079 0.000 2.489 359 L HA 0.619 4.960 4.340 0.002 0.000 0.285 359 L C 0.787 177.728 176.870 0.118 0.000 1.259 359 L CA 2.033 56.918 54.840 0.076 0.000 0.828 359 L CB 1.070 43.139 42.059 0.016 0.000 1.094 359 L HN 1.525 nan 8.230 nan 0.000 0.524 360 S N 2.138 117.910 115.700 0.118 0.000 2.584 360 S HA 0.617 5.089 4.470 0.002 0.000 0.280 360 S C -1.370 173.291 174.600 0.102 0.000 1.162 360 S CA -0.689 57.609 58.200 0.163 0.000 0.951 360 S CB 0.452 63.843 63.200 0.319 0.000 1.108 360 S HN 0.484 nan 8.310 nan 0.000 0.464 361 L N 3.683 124.950 121.223 0.072 0.000 2.334 361 L HA 0.833 5.175 4.340 0.002 0.000 0.270 361 L C -0.659 176.202 176.870 -0.015 0.000 1.018 361 L CA -0.552 54.306 54.840 0.029 0.000 0.811 361 L CB 1.973 44.039 42.059 0.012 0.000 1.271 361 L HN 0.527 nan 8.230 nan 0.000 0.443 362 V N 2.900 122.791 119.914 -0.039 0.000 2.668 362 V HA 0.488 4.609 4.120 0.002 0.000 0.304 362 V C -0.673 175.342 176.094 -0.132 0.000 1.071 362 V CA -0.472 61.762 62.300 -0.110 0.000 0.894 362 V CB 1.988 33.788 31.823 -0.038 0.000 1.008 362 V HN 0.488 nan 8.190 nan 0.000 0.425 363 I N 4.740 125.178 120.570 -0.221 0.000 2.382 363 I HA 0.516 4.687 4.170 0.002 0.000 0.286 363 I C -0.408 175.566 176.117 -0.238 0.000 1.002 363 I CA -0.908 60.248 61.300 -0.240 0.000 1.135 363 I CB 1.953 39.712 38.000 -0.403 0.000 1.288 363 I HN 0.299 nan 8.210 nan 0.000 0.448 364 V N 5.504 125.273 119.914 -0.243 0.000 2.439 364 V HA 0.282 4.403 4.120 0.002 0.000 0.282 364 V C 0.195 176.129 176.094 -0.266 0.000 1.039 364 V CA -0.278 61.804 62.300 -0.364 0.000 0.913 364 V CB 1.287 32.707 31.823 -0.673 0.000 0.983 364 V HN 0.883 nan 8.190 nan 0.000 0.460 365 D N 2.423 122.680 120.400 -0.238 0.000 3.028 365 D HA 0.065 4.706 4.640 0.002 0.000 0.205 365 D C -0.276 175.959 176.300 -0.109 0.000 1.489 365 D CA 0.091 54.009 54.000 -0.137 0.000 1.452 365 D CB 0.313 41.058 40.800 -0.092 0.000 1.052 365 D HN 0.401 nan 8.370 nan 0.000 0.221 366 Q N 0.716 120.461 119.800 -0.093 0.000 2.293 366 Q HA -0.073 4.268 4.340 0.002 0.000 0.288 366 Q C -0.762 175.219 176.000 -0.032 0.000 1.288 366 Q CA 0.836 56.603 55.803 -0.060 0.000 0.637 366 Q CB -2.139 26.570 28.738 -0.049 0.000 1.001 366 Q HN 0.795 nan 8.270 nan 0.000 0.346 405 R N 0.590 121.099 120.500 0.016 0.000 2.241 405 R HA 0.008 4.350 4.340 0.002 0.000 0.224 405 R C 2.137 178.453 176.300 0.027 0.000 1.101 405 R CA 1.392 57.508 56.100 0.026 0.000 0.995 405 R CB -0.861 29.448 30.300 0.016 0.000 0.870 405 R HN 0.594 nan 8.270 nan 0.000 0.463 406 V N -1.420 118.504 119.914 0.017 0.000 2.323 406 V HA -0.183 3.938 4.120 0.002 0.000 0.244 406 V C 1.606 177.711 176.094 0.018 0.000 1.041 406 V CA 1.664 63.973 62.300 0.015 0.000 1.025 406 V CB -0.444 31.383 31.823 0.008 0.000 0.656 406 V HN 0.120 nan 8.190 nan 0.000 0.451 407 D N 1.382 121.787 120.400 0.009 0.000 2.133 407 D HA -0.190 4.451 4.640 0.002 0.000 0.195 407 D C 2.298 178.608 176.300 0.017 0.000 0.997 407 D CA 2.024 56.022 54.000 -0.002 0.000 0.840 407 D CB -0.052 40.733 40.800 -0.025 0.000 0.947 407 D HN 0.606 nan 8.370 nan 0.000 0.452 408 A N 1.685 124.534 122.820 0.050 0.000 1.845 408 A HA -0.218 4.104 4.320 0.002 0.000 0.215 408 A C 2.099 179.754 177.584 0.118 0.000 1.195 408 A CA 1.427 53.540 52.037 0.127 0.000 0.616 408 A CB -0.616 18.469 19.000 0.141 0.000 0.832 408 A HN 0.178 nan 8.150 nan 0.000 0.443 409 E N -0.229 120.013 120.200 0.070 0.000 2.085 409 E HA -0.228 4.124 4.350 0.002 0.000 0.194 409 E C 2.021 178.653 176.600 0.054 0.000 0.994 409 E CA 1.418 57.850 56.400 0.053 0.000 0.801 409 E CB -0.266 29.453 29.700 0.031 0.000 0.743 409 E HN 0.725 nan 8.360 nan 0.000 0.453 410 E N 0.609 120.837 120.200 0.045 0.000 2.051 410 E HA -0.164 4.187 4.350 0.002 0.000 0.192 410 E C 2.151 178.786 176.600 0.058 0.000 0.991 410 E CA 0.897 57.322 56.400 0.041 0.000 0.799 410 E CB -0.117 29.599 29.700 0.026 0.000 0.748 410 E HN 0.212 nan 8.360 nan 0.000 0.449 411 A N 1.347 124.207 122.820 0.066 0.000 1.902 411 A HA -0.145 4.177 4.320 0.002 0.000 0.217 411 A C 2.229 179.895 177.584 0.136 0.000 1.181 411 A CA 1.004 53.092 52.037 0.086 0.000 0.623 411 A CB -0.620 18.410 19.000 0.049 0.000 0.818 411 A HN 0.104 nan 8.150 nan 0.000 0.443 412 L N -0.616 120.698 121.223 0.152 0.000 2.017 412 L HA -0.154 4.188 4.340 0.002 0.000 0.208 412 L C 2.515 179.435 176.870 0.084 0.000 1.073 412 L CA 1.129 56.047 54.840 0.131 0.000 0.745 412 L CB -0.760 41.362 42.059 0.105 0.000 0.894 412 L HN 0.225 nan 8.230 nan 0.000 0.432 413 V N 0.080 120.031 119.914 0.062 0.000 2.392 413 V HA -0.329 3.792 4.120 0.002 0.000 0.249 413 V C 2.333 178.445 176.094 0.030 0.000 1.059 413 V CA 2.179 64.499 62.300 0.034 0.000 1.051 413 V CB -0.538 31.297 31.823 0.021 0.000 0.658 413 V HN 0.575 nan 8.190 nan 0.000 0.455 414 D N -0.419 120.021 120.400 0.067 0.000 2.183 414 D HA -0.122 4.519 4.640 0.002 0.000 0.203 414 D C 2.172 178.574 176.300 0.170 0.000 0.969 414 D CA 0.931 55.000 54.000 0.114 0.000 0.842 414 D CB 0.226 41.127 40.800 0.170 0.000 0.957 414 D HN 0.447 nan 8.370 nan 0.000 0.484 415 L N 0.510 121.819 121.223 0.143 0.000 2.056 415 L HA -0.149 4.193 4.340 0.002 0.000 0.207 415 L C 2.739 179.671 176.870 0.103 0.000 1.078 415 L CA 1.154 56.083 54.840 0.148 0.000 0.749 415 L CB -0.300 41.847 42.059 0.148 0.000 0.901 415 L HN 0.047 nan 8.230 nan 0.000 0.433 416 Q N -0.109 119.729 119.800 0.062 0.000 2.050 416 Q HA -0.231 4.111 4.340 0.002 0.000 0.202 416 Q C 2.225 178.219 176.000 -0.010 0.000 0.980 416 Q CA 1.803 57.623 55.803 0.029 0.000 0.840 416 Q CB -0.152 28.597 28.738 0.017 0.000 0.898 416 Q HN 0.588 nan 8.270 nan 0.000 0.424 417 L N -0.319 120.863 121.223 -0.069 0.000 2.291 417 L HA -0.140 4.201 4.340 0.002 0.000 0.214 417 L C 2.071 178.778 176.870 -0.272 0.000 1.120 417 L CA 0.587 55.314 54.840 -0.190 0.000 0.799 417 L CB -0.242 41.645 42.059 -0.286 0.000 0.925 417 L HN 0.339 nan 8.230 nan 0.000 0.446 418 H N -1.591 117.494 119.070 0.025 0.000 2.604 418 H HA 0.170 4.728 4.556 0.002 0.000 0.273 418 H C 0.970 176.312 175.328 0.023 0.000 0.971 418 H CA 0.964 57.026 56.048 0.024 0.000 1.249 418 H CB 0.552 30.330 29.762 0.027 0.000 1.449 418 H HN 0.281 nan 8.280 nan 0.000 0.512 419 T N -1.290 113.344 114.554 0.133 0.000 2.930 419 T HA 0.340 4.691 4.350 0.002 0.000 0.290 419 T C 0.252 174.984 174.700 0.054 0.000 1.052 419 T CA -0.861 61.290 62.100 0.084 0.000 1.017 419 T CB 2.650 71.562 68.868 0.075 0.000 1.137 419 T HN 0.072 nan 8.240 nan 0.000 0.511 420 E N 0.589 120.815 120.200 0.042 0.000 2.405 420 E HA 0.433 4.784 4.350 0.002 0.000 0.214 420 E C -0.115 176.509 176.600 0.040 0.000 1.101 420 E CA -0.541 55.880 56.400 0.035 0.000 1.254 420 E CB 0.364 30.081 29.700 0.030 0.000 1.240 420 E HN 0.716 nan 8.360 nan 0.000 0.439 421 A N 1.413 124.259 122.820 0.044 0.000 2.304 421 A HA 0.284 4.606 4.320 0.002 0.000 0.323 421 A C 0.102 177.720 177.584 0.057 0.000 1.195 421 A CA -0.695 51.371 52.037 0.048 0.000 0.826 421 A CB 0.855 19.875 19.000 0.033 0.000 1.184 421 A HN 0.074 nan 8.150 nan 0.000 0.496 422 Q N 0.352 120.197 119.800 0.075 0.000 2.340 422 Q HA 0.535 4.876 4.340 0.002 0.000 0.249 422 Q C -0.143 175.894 176.000 0.062 0.000 0.957 422 Q CA 0.211 56.062 55.803 0.081 0.000 0.882 422 Q CB 1.756 30.574 28.738 0.133 0.000 1.235 422 Q HN 0.863 nan 8.270 nan 0.000 0.439 423 A N 2.163 125.000 122.820 0.030 0.000 2.498 423 A HA 0.673 4.994 4.320 0.002 0.000 0.298 423 A C -1.043 176.500 177.584 -0.068 0.000 1.075 423 A CA -0.481 51.544 52.037 -0.020 0.000 0.714 423 A CB 2.211 21.202 19.000 -0.016 0.000 1.299 423 A HN 0.731 nan 8.150 nan 0.000 0.407 424 Q N 0.407 120.121 119.800 -0.144 0.000 2.702 424 Q HA 0.699 5.040 4.340 0.002 0.000 0.289 424 Q C -2.288 173.559 176.000 -0.256 0.000 0.923 424 Q CA -0.654 55.028 55.803 -0.201 0.000 0.787 424 Q CB 1.368 29.937 28.738 -0.281 0.000 1.476 424 Q HN 0.711 nan 8.270 nan 0.000 0.402 425 I N 2.414 122.837 120.570 -0.244 0.000 2.533 425 I HA 0.555 4.727 4.170 0.002 0.000 0.290 425 I C -0.669 175.314 176.117 -0.224 0.000 1.056 425 I CA -1.114 60.044 61.300 -0.237 0.000 1.057 425 I CB 2.135 40.019 38.000 -0.192 0.000 1.240 425 I HN 0.578 nan 8.210 nan 0.000 0.423 426 V N 2.756 122.530 119.914 -0.233 0.000 2.769 426 V HA 0.516 4.638 4.120 0.002 0.000 0.312 426 V C -0.237 175.725 176.094 -0.219 0.000 1.061 426 V CA -0.436 61.739 62.300 -0.210 0.000 0.931 426 V CB 1.834 33.531 31.823 -0.209 0.000 1.010 426 V HN 0.799 nan 8.190 nan 0.000 0.433 427 Q N 1.879 121.567 119.800 -0.186 0.000 2.378 427 Q HA 0.319 4.661 4.340 0.002 0.000 0.216 427 Q C 0.853 176.701 176.000 -0.253 0.000 0.892 427 Q CA 0.760 56.447 55.803 -0.194 0.000 0.931 427 Q CB 0.585 29.249 28.738 -0.123 0.000 1.086 427 Q HN 1.046 nan 8.270 nan 0.000 0.528 428 S N -2.060 113.494 115.700 -0.243 0.000 2.599 428 S HA 0.343 4.815 4.470 0.002 0.000 0.294 428 S C -0.485 173.957 174.600 -0.263 0.000 1.094 428 S CA -0.968 57.082 58.200 -0.250 0.000 0.931 428 S CB 0.427 63.584 63.200 -0.072 0.000 1.093 428 S HN 0.307 nan 8.310 nan 0.000 0.488 429 W N 0.861 122.171 121.300 0.015 0.000 2.425 429 W HA 0.124 4.785 4.660 0.000 0.000 0.277 429 W C 2.382 178.921 176.519 0.033 0.000 1.231 429 W CA 0.649 58.008 57.345 0.023 0.000 1.248 429 W CB -0.130 29.341 29.460 0.018 0.000 1.117 429 W HN 0.731 nan 8.180 nan 0.000 0.568 430 K N 1.304 121.828 120.400 0.208 0.000 2.057 430 K HA -0.193 4.128 4.320 0.002 0.000 0.207 430 K C 1.565 178.235 176.600 0.117 0.000 1.049 430 K CA 1.873 58.246 56.287 0.144 0.000 0.931 430 K CB -0.301 32.258 32.500 0.099 0.000 0.714 430 K HN 0.166 nan 8.250 nan 0.000 0.440 431 E N 0.364 120.609 120.200 0.075 0.000 2.017 431 E HA -0.192 4.159 4.350 0.002 0.000 0.193 431 E C 2.024 178.704 176.600 0.133 0.000 0.997 431 E CA 1.220 57.663 56.400 0.070 0.000 0.804 431 E CB -0.358 29.342 29.700 -0.001 0.000 0.757 431 E HN 0.242 nan 8.360 nan 0.000 0.448 432 L N 0.921 122.209 121.223 0.107 0.000 2.034 432 L HA -0.317 4.025 4.340 0.002 0.000 0.217 432 L C 2.440 179.458 176.870 0.247 0.000 1.077 432 L CA 1.770 56.721 54.840 0.185 0.000 0.769 432 L CB -0.426 41.734 42.059 0.169 0.000 0.890 432 L HN 0.169 nan 8.230 nan 0.000 0.435 433 A N -0.218 122.729 122.820 0.213 0.000 1.865 433 A HA -0.268 4.053 4.320 0.002 0.000 0.217 433 A C 1.801 179.478 177.584 0.156 0.000 1.191 433 A CA 2.043 54.184 52.037 0.173 0.000 0.623 433 A CB -0.749 18.341 19.000 0.150 0.000 0.826 433 A HN 0.539 nan 8.150 nan 0.000 0.444 434 D N -1.060 119.434 120.400 0.156 0.000 2.117 434 D HA -0.142 4.499 4.640 0.002 0.000 0.197 434 D C 1.602 178.009 176.300 0.178 0.000 0.987 434 D CA 1.391 55.476 54.000 0.141 0.000 0.829 434 D CB -0.514 40.361 40.800 0.125 0.000 0.961 434 D HN 0.485 nan 8.370 nan 0.000 0.460 435 F N 1.703 121.710 119.950 0.094 0.000 2.146 435 F HA -0.154 4.374 4.527 0.002 0.000 0.298 435 F C 2.153 178.068 175.800 0.191 0.000 1.096 435 F CA 1.356 59.430 58.000 0.124 0.000 1.275 435 F CB -0.587 38.472 39.000 0.098 0.000 1.008 435 F HN -0.160 nan 8.300 nan 0.000 0.480 436 T N -0.539 114.026 114.554 0.017 0.000 2.962 436 T HA -0.149 4.202 4.350 0.002 0.000 0.270 436 T C 2.139 176.875 174.700 0.060 0.000 1.088 436 T CA 1.320 63.397 62.100 -0.039 0.000 1.127 436 T CB -0.935 67.984 68.868 0.085 0.000 0.883 436 T HN 0.394 nan 8.240 nan 0.000 0.493 437 C N 1.410 120.750 119.300 0.067 0.000 2.500 437 C HA 0.290 4.752 4.460 0.002 0.000 0.279 437 C C 3.224 178.242 174.990 0.046 0.000 1.288 437 C CA 0.194 59.259 59.018 0.079 0.000 1.710 437 C CB -1.231 26.553 27.740 0.074 0.000 2.052 437 C HN 0.638 nan 8.230 nan 0.000 0.488 438 A N -0.367 122.464 122.820 0.018 0.000 1.933 438 A HA -0.198 4.124 4.320 0.002 0.000 0.218 438 A C 1.956 179.491 177.584 -0.082 0.000 1.175 438 A CA 1.509 53.539 52.037 -0.011 0.000 0.628 438 A CB -0.889 18.123 19.000 0.019 0.000 0.814 438 A HN 0.601 nan 8.150 nan 0.000 0.444 439 F N 0.934 120.681 119.950 -0.338 0.000 2.293 439 F HA -0.132 4.396 4.527 0.003 0.000 0.300 439 F C 2.406 177.969 175.800 -0.396 0.000 1.086 439 F CA 1.879 59.615 58.000 -0.440 0.000 1.375 439 F CB 0.027 38.630 39.000 -0.661 0.000 1.045 439 F HN 0.218 nan 8.300 nan 0.000 0.516 440 T N 0.185 114.769 114.554 0.049 0.000 2.812 440 T HA -0.132 4.219 4.350 0.002 0.000 0.264 440 T C 1.835 176.452 174.700 -0.138 0.000 1.042 440 T CA 1.246 63.331 62.100 -0.024 0.000 1.140 440 T CB -0.139 68.865 68.868 0.228 0.000 0.870 440 T HN 0.217 nan 8.240 nan 0.000 0.445 441 K N 1.497 121.850 120.400 -0.079 0.000 2.097 441 K HA 0.053 4.374 4.320 0.002 0.000 0.206 441 K C 2.679 179.189 176.600 -0.149 0.000 1.049 441 K CA 1.102 57.341 56.287 -0.080 0.000 0.933 441 K CB -0.296 32.184 32.500 -0.034 0.000 0.717 441 K HN 0.273 nan 8.250 nan 0.000 0.442 442 A N 1.422 124.110 122.820 -0.220 0.000 1.865 442 A HA -0.146 4.176 4.320 0.002 0.000 0.217 442 A C 2.440 179.821 177.584 -0.337 0.000 1.191 442 A CA 1.630 53.492 52.037 -0.291 0.000 0.623 442 A CB -0.834 17.901 19.000 -0.442 0.000 0.826 442 A HN 0.074 nan 8.150 nan 0.000 0.444 443 V N 0.037 119.674 119.914 -0.463 0.000 2.392 443 V HA -0.275 3.846 4.120 0.002 0.000 0.249 443 V C 3.025 178.946 176.094 -0.289 0.000 1.059 443 V CA 1.835 63.849 62.300 -0.478 0.000 1.051 443 V CB -1.415 29.892 31.823 -0.859 0.000 0.658 443 V HN 0.643 nan 8.190 nan 0.000 0.455 444 A N 0.810 123.495 122.820 -0.224 0.000 1.892 444 A HA -0.204 4.118 4.320 0.002 0.000 0.218 444 A C 1.392 178.922 177.584 -0.090 0.000 1.188 444 A CA 1.691 53.660 52.037 -0.114 0.000 0.631 444 A CB -0.394 18.563 19.000 -0.070 0.000 0.822 444 A HN 0.706 nan 8.150 nan 0.000 0.447 445 E N 0.026 120.161 120.200 -0.109 0.000 1.993 445 E HA 0.569 4.920 4.350 0.002 0.000 0.271 445 E C 0.555 177.094 176.600 -0.101 0.000 1.008 445 E CA 0.268 56.613 56.400 -0.092 0.000 0.814 445 E CB 0.919 30.564 29.700 -0.091 0.000 1.098 445 E HN 0.281 nan 8.360 nan 0.000 0.407 446 A N 5.561 128.330 122.820 -0.085 0.000 1.843 446 A HA 0.066 4.387 4.320 0.002 0.000 0.213 446 A C -0.429 177.116 177.584 -0.065 0.000 1.202 446 A CA 0.550 52.541 52.037 -0.078 0.000 0.607 446 A CB -1.452 17.512 19.000 -0.059 0.000 0.847 446 A HN 0.614 nan 8.150 nan 0.000 0.445 452 R N 0.905 121.408 120.500 0.005 0.000 2.151 452 R HA 0.182 4.524 4.340 0.002 0.000 0.121 452 R C -0.600 175.700 176.300 -0.000 0.000 1.786 452 R CA 0.820 56.919 56.100 -0.000 0.000 1.534 452 R CB -0.323 29.976 30.300 -0.001 0.000 1.290 452 R HN 0.830 nan 8.270 nan 0.000 0.464 453 D N 1.972 122.372 120.400 0.001 0.000 2.889 453 D HA 0.019 4.660 4.640 0.002 0.000 0.243 453 D C -0.371 175.934 176.300 0.010 0.000 1.270 453 D CA -0.298 53.701 54.000 -0.001 0.000 0.838 453 D CB -0.580 40.218 40.800 -0.004 0.000 1.040 453 D HN 0.388 nan 8.370 nan 0.000 0.480 454 E N -0.680 119.534 120.200 0.022 0.000 2.485 454 E HA -0.023 4.328 4.350 0.002 0.000 0.266 454 E C 0.163 176.794 176.600 0.051 0.000 1.090 454 E CA -0.175 56.251 56.400 0.043 0.000 0.987 454 E CB 0.254 29.994 29.700 0.067 0.000 0.974 454 E HN 0.034 nan 8.360 nan 0.000 0.455 455 T N 0.204 114.801 114.554 0.071 0.000 2.868 455 T HA 0.028 4.380 4.350 0.002 0.000 0.292 455 T C 1.446 176.221 174.700 0.124 0.000 1.028 455 T CA 0.124 62.276 62.100 0.088 0.000 1.059 455 T CB 0.852 69.788 68.868 0.113 0.000 0.991 455 T HN 0.664 nan 8.240 nan 0.000 0.531 456 T N 2.218 116.845 114.554 0.121 0.000 2.833 456 T HA -0.103 4.249 4.350 0.002 0.000 0.269 456 T C 1.656 176.488 174.700 0.221 0.000 1.054 456 T CA 1.074 63.264 62.100 0.150 0.000 1.135 456 T CB -0.546 68.386 68.868 0.106 0.000 0.869 456 T HN 0.594 nan 8.240 nan 0.000 0.466 457 F N 2.199 122.193 119.950 0.074 0.000 2.113 457 F HA 0.075 4.603 4.527 0.003 0.000 0.297 457 F C 2.735 178.572 175.800 0.062 0.000 1.103 457 F CA 1.080 59.118 58.000 0.063 0.000 1.248 457 F CB -0.911 38.111 39.000 0.037 0.000 0.999 457 F HN 0.216 nan 8.300 nan 0.000 0.475 458 S N -0.139 115.555 115.700 -0.009 0.000 2.370 458 S HA -0.285 4.186 4.470 0.002 0.000 0.226 458 S C 2.149 176.677 174.600 -0.120 0.000 1.033 458 S CA 1.626 59.761 58.200 -0.108 0.000 1.011 458 S CB -1.047 62.172 63.200 0.032 0.000 0.852 458 S HN 0.478 nan 8.310 nan 0.000 0.457 459 F N 2.641 122.521 119.950 -0.117 0.000 2.102 459 F HA -0.154 4.374 4.527 0.002 0.000 0.298 459 F C 2.681 178.402 175.800 -0.130 0.000 1.105 459 F CA 1.745 59.684 58.000 -0.100 0.000 1.239 459 F CB -1.022 37.945 39.000 -0.055 0.000 0.991 459 F HN 0.533 nan 8.300 nan 0.000 0.474 460 C N 0.302 119.486 119.300 -0.193 0.000 2.430 460 C HA -0.026 4.435 4.460 0.002 0.000 0.288 460 C C 2.431 177.199 174.990 -0.371 0.000 1.448 460 C CA 0.335 59.187 59.018 -0.277 0.000 1.784 460 C CB -2.134 25.558 27.740 -0.080 0.000 1.776 460 C HN 0.562 nan 8.230 nan 0.000 0.547 461 L N 0.373 121.340 121.223 -0.427 0.000 2.418 461 L HA 0.134 4.475 4.340 0.002 0.000 0.218 461 L C 1.405 178.082 176.870 -0.321 0.000 1.125 461 L CA 0.608 55.225 54.840 -0.372 0.000 0.835 461 L CB -0.365 41.456 42.059 -0.397 0.000 0.953 461 L HN 0.473 nan 8.230 nan 0.000 0.454 462 E N 0.254 120.204 120.200 -0.416 0.000 2.349 462 E HA 0.146 4.497 4.350 0.002 0.000 0.265 462 E C 0.158 176.521 176.600 -0.395 0.000 1.064 462 E CA -0.268 55.891 56.400 -0.402 0.000 0.886 462 E CB 1.072 30.466 29.700 -0.510 0.000 1.036 462 E HN 0.100 nan 8.360 nan 0.000 0.413 463 S N 0.956 116.470 115.700 -0.310 0.000 2.646 463 S HA 0.356 4.827 4.470 0.002 0.000 0.276 463 S C -0.534 173.891 174.600 -0.291 0.000 1.222 463 S CA -0.960 57.081 58.200 -0.265 0.000 1.014 463 S CB 1.147 64.221 63.200 -0.211 0.000 0.991 463 S HN 0.502 nan 8.310 nan 0.000 0.533 464 D N -0.741 119.529 120.400 -0.216 0.000 2.450 464 D HA 0.379 5.021 4.640 0.002 0.000 0.238 464 D C 0.103 176.312 176.300 -0.152 0.000 1.020 464 D CA -1.058 52.833 54.000 -0.182 0.000 1.010 464 D CB -0.083 40.696 40.800 -0.035 0.000 1.342 464 D HN 0.568 nan 8.370 nan 0.000 0.530 465 W N 0.125 121.411 121.300 -0.023 0.000 2.341 465 W HA -0.068 4.594 4.660 0.003 0.000 0.283 465 W C 2.352 178.862 176.519 -0.015 0.000 1.215 465 W CA 1.455 58.790 57.345 -0.017 0.000 1.211 465 W CB -0.475 28.980 29.460 -0.008 0.000 1.131 465 W HN 0.610 nan 8.180 nan 0.000 0.552 466 A N 0.306 123.234 122.820 0.180 0.000 2.015 466 A HA 0.273 4.595 4.320 0.002 0.000 0.219 466 A C 1.932 179.549 177.584 0.054 0.000 1.163 466 A CA 1.593 53.695 52.037 0.107 0.000 0.646 466 A CB -1.214 17.834 19.000 0.080 0.000 0.806 466 A HN 0.457 nan 8.150 nan 0.000 0.448 467 G N -1.588 107.220 108.800 0.013 0.000 2.582 467 G HA2 0.095 4.057 3.960 0.002 0.000 0.288 467 G HA3 0.095 4.057 3.960 0.002 0.000 0.288 467 G C 0.620 175.517 174.900 -0.004 0.000 1.247 467 G CA 0.195 45.286 45.100 -0.016 0.000 0.972 467 G HN 1.581 nan 8.290 nan 0.000 0.557 468 G N -2.267 106.532 108.800 -0.002 0.000 2.820 468 G HA2 0.729 4.691 3.960 0.002 0.000 0.291 468 G HA3 0.729 4.691 3.960 0.002 0.000 0.291 468 G C -0.921 173.990 174.900 0.017 0.000 1.323 468 G CA 0.203 45.306 45.100 0.007 0.000 1.055 468 G HN 1.381 nan 8.290 nan 0.000 0.520 469 V N 0.324 120.252 119.914 0.022 0.000 2.513 469 V HA 0.358 4.479 4.120 0.002 0.000 0.299 469 V C -0.235 175.872 176.094 0.022 0.000 1.035 469 V CA -0.994 61.322 62.300 0.027 0.000 0.889 469 V CB 1.653 33.499 31.823 0.038 0.000 0.988 469 V HN 0.534 nan 8.190 nan 0.000 0.440 470 K N 3.317 123.730 120.400 0.021 0.000 2.378 470 K HA 0.365 4.687 4.320 0.002 0.000 0.288 470 K C -0.736 175.875 176.600 0.019 0.000 1.057 470 K CA 0.246 56.543 56.287 0.017 0.000 0.971 470 K CB 0.599 33.108 32.500 0.016 0.000 0.975 470 K HN 0.477 nan 8.250 nan 0.000 0.475 471 V N 4.409 124.333 119.914 0.016 0.000 2.417 471 V HA 0.193 4.315 4.120 0.002 0.000 0.291 471 V C -0.038 176.063 176.094 0.011 0.000 1.024 471 V CA -1.182 61.128 62.300 0.016 0.000 0.861 471 V CB 1.536 33.369 31.823 0.016 0.000 0.985 471 V HN 0.826 nan 8.190 nan 0.000 0.436 472 D N 4.252 124.658 120.400 0.011 0.000 2.433 472 D HA 0.139 4.781 4.640 0.002 0.000 0.255 472 D C 1.062 177.365 176.300 0.005 0.000 1.226 472 D CA -0.607 53.398 54.000 0.007 0.000 1.015 472 D CB 0.625 41.430 40.800 0.008 0.000 1.091 472 D HN 0.115 nan 8.370 nan 0.000 0.527 473 L N -0.171 121.054 121.223 0.003 0.000 2.191 473 L HA 0.004 4.345 4.340 0.002 0.000 0.212 473 L C 2.291 179.161 176.870 -0.000 0.000 1.103 473 L CA 1.776 56.617 54.840 0.001 0.000 0.769 473 L CB -1.837 40.222 42.059 0.000 0.000 0.908 473 L HN 0.717 nan 8.230 nan 0.000 0.438 474 A N -1.561 121.259 122.820 0.001 0.000 2.208 474 A HA 0.386 4.708 4.320 0.002 0.000 0.209 474 A C 1.808 179.392 177.584 0.000 0.000 1.161 474 A CA 0.894 52.931 52.037 0.000 0.000 0.782 474 A CB -0.354 18.647 19.000 0.002 0.000 0.816 474 A HN 0.526 nan 8.150 nan 0.000 0.477 475 G N -0.960 107.841 108.800 0.002 0.000 2.176 475 G HA2 -0.216 3.745 3.960 0.002 0.000 0.232 475 G HA3 -0.216 3.745 3.960 0.002 0.000 0.232 475 G C 0.253 175.159 174.900 0.010 0.000 0.986 475 G CA -0.036 45.066 45.100 0.002 0.000 0.643 475 G HN 0.566 nan 8.290 nan 0.000 0.522 476 R N -0.051 120.456 120.500 0.012 0.000 2.570 476 R HA 0.419 4.761 4.340 0.002 0.000 0.277 476 R C 1.550 177.865 176.300 0.024 0.000 1.039 476 R CA 1.234 57.344 56.100 0.018 0.000 1.065 476 R CB 0.590 30.899 30.300 0.015 0.000 0.964 476 R HN 1.261 nan 8.270 nan 0.000 0.428 477 G N 1.672 110.492 108.800 0.033 0.000 2.254 477 G HA2 -0.276 3.685 3.960 0.002 0.000 0.225 477 G HA3 -0.276 3.685 3.960 0.002 0.000 0.225 477 G C 0.792 175.725 174.900 0.055 0.000 1.003 477 G CA -0.073 45.051 45.100 0.040 0.000 0.622 477 G HN 0.525 nan 8.290 nan 0.000 0.507 478 L N 0.945 122.199 121.223 0.052 0.000 2.131 478 L HA 0.049 4.391 4.340 0.002 0.000 0.210 478 L C 3.323 180.268 176.870 0.125 0.000 1.092 478 L CA 1.723 56.604 54.840 0.068 0.000 0.759 478 L CB -0.621 41.456 42.059 0.030 0.000 0.903 478 L HN 0.478 nan 8.230 nan 0.000 0.435 479 A N 0.236 123.126 122.820 0.116 0.000 1.892 479 A HA -0.267 4.054 4.320 0.002 0.000 0.218 479 A C 2.227 179.916 177.584 0.174 0.000 1.188 479 A CA 1.976 54.113 52.037 0.167 0.000 0.631 479 A CB -0.720 18.347 19.000 0.113 0.000 0.822 479 A HN 0.334 nan 8.150 nan 0.000 0.447 480 L N -0.378 120.913 121.223 0.113 0.000 2.093 480 L HA -0.084 4.257 4.340 0.002 0.000 0.208 480 L C 2.426 179.360 176.870 0.107 0.000 1.085 480 L CA 1.551 56.443 54.840 0.088 0.000 0.755 480 L CB -0.330 41.765 42.059 0.060 0.000 0.904 480 L HN 0.171 nan 8.230 nan 0.000 0.435 481 V N -1.081 118.911 119.914 0.130 0.000 2.261 481 V HA -0.359 3.763 4.120 0.002 0.000 0.246 481 V C 2.168 178.401 176.094 0.232 0.000 1.047 481 V CA 2.344 64.730 62.300 0.142 0.000 1.015 481 V CB -0.983 30.913 31.823 0.122 0.000 0.642 481 V HN 0.725 nan 8.190 nan 0.000 0.446 482 W N 0.999 122.312 121.300 0.022 0.000 2.318 482 W HA -0.305 4.356 4.660 0.002 0.000 0.313 482 W C 2.816 179.354 176.519 0.032 0.000 1.221 482 W CA 2.016 59.378 57.345 0.028 0.000 1.266 482 W CB -0.106 29.372 29.460 0.031 0.000 1.150 482 W HN 0.129 nan 8.180 nan 0.000 0.496 483 R N 0.533 121.043 120.500 0.016 0.000 2.070 483 R HA -0.185 4.156 4.340 0.002 0.000 0.233 483 R C 2.387 178.628 176.300 -0.098 0.000 1.137 483 R CA 1.848 57.856 56.100 -0.154 0.000 0.945 483 R CB -0.521 29.741 30.300 -0.063 0.000 0.845 483 R HN 0.170 nan 8.270 nan 0.000 0.430 484 R N 0.135 120.632 120.500 -0.005 0.000 2.193 484 R HA -0.113 4.228 4.340 0.002 0.000 0.229 484 R C 2.433 178.742 176.300 0.014 0.000 1.110 484 R CA 1.364 57.469 56.100 0.007 0.000 0.988 484 R CB -0.094 30.226 30.300 0.033 0.000 0.871 484 R HN 0.456 nan 8.270 nan 0.000 0.458 485 Q N 0.177 120.003 119.800 0.044 0.000 2.084 485 Q HA -0.136 4.206 4.340 0.002 0.000 0.202 485 Q C 1.995 177.994 176.000 -0.001 0.000 0.978 485 Q CA 1.003 56.851 55.803 0.074 0.000 0.844 485 Q CB 0.022 28.892 28.738 0.220 0.000 0.898 485 Q HN 0.301 nan 8.270 nan 0.000 0.426 486 I N 0.918 121.415 120.570 -0.122 0.000 2.394 486 I HA -0.218 3.953 4.170 0.002 0.000 0.251 486 I C 1.918 177.990 176.117 -0.076 0.000 1.136 486 I CA 1.381 62.589 61.300 -0.154 0.000 1.425 486 I CB -0.940 36.878 38.000 -0.303 0.000 1.079 486 I HN 0.287 nan 8.210 nan 0.000 0.425 487 Q N 0.163 119.928 119.800 -0.059 0.000 2.488 487 Q HA -0.143 4.198 4.340 0.002 0.000 0.211 487 Q C 1.854 177.854 176.000 0.001 0.000 0.967 487 Q CA 0.555 56.342 55.803 -0.025 0.000 0.926 487 Q CB 0.116 28.844 28.738 -0.017 0.000 0.992 487 Q HN 0.499 nan 8.270 nan 0.000 0.506 488 Q N -0.306 119.499 119.800 0.008 0.000 2.331 488 Q HA 0.009 4.350 4.340 0.002 0.000 0.203 488 Q C 0.260 176.279 176.000 0.032 0.000 0.944 488 Q CA 0.357 56.177 55.803 0.027 0.000 0.892 488 Q CB 0.083 28.842 28.738 0.036 0.000 0.983 488 Q HN 0.224 nan 8.270 nan 0.000 0.482 489 L N 2.466 123.702 121.223 0.022 0.000 2.416 489 L HA 0.063 4.405 4.340 0.002 0.000 0.272 489 L C 0.377 177.262 176.870 0.024 0.000 1.161 489 L CA -0.083 54.773 54.840 0.026 0.000 0.845 489 L CB 0.228 42.298 42.059 0.018 0.000 1.119 489 L HN 0.055 nan 8.230 nan 0.000 0.464 490 N N 3.722 122.439 118.700 0.029 0.000 2.344 490 N HA 0.005 4.747 4.740 0.002 0.000 0.236 490 N C 0.580 176.101 175.510 0.019 0.000 1.279 490 N CA 0.133 53.199 53.050 0.026 0.000 0.882 490 N CB 0.135 38.638 38.487 0.026 0.000 1.110 490 N HN 0.389 nan 8.380 nan 0.000 0.436 491 R N -2.025 118.485 120.500 0.016 0.000 3.946 491 R HA -0.166 4.175 4.340 0.002 0.000 0.329 491 R C -0.845 175.460 176.300 0.008 0.000 1.209 491 R CA 0.369 56.476 56.100 0.012 0.000 0.909 491 R CB -1.834 28.474 30.300 0.012 0.000 1.355 491 R HN 0.229 nan 8.270 nan 0.000 0.539 492 V N 1.815 121.733 119.914 0.006 0.000 2.350 492 V HA 0.235 4.356 4.120 0.002 0.000 0.276 492 V C 0.796 176.887 176.094 -0.005 0.000 1.028 492 V CA -0.042 62.256 62.300 -0.004 0.000 0.860 492 V CB 1.692 33.507 31.823 -0.013 0.000 0.990 492 V HN 0.346 nan 8.190 nan 0.000 0.453 493 S N 4.966 120.661 115.700 -0.008 0.000 2.652 493 S HA 0.376 4.847 4.470 0.002 0.000 0.270 493 S C 0.952 175.543 174.600 -0.015 0.000 1.243 493 S CA -0.457 57.739 58.200 -0.007 0.000 0.999 493 S CB 1.387 64.584 63.200 -0.005 0.000 0.973 493 S HN 0.617 nan 8.310 nan 0.000 0.544 494 L N 0.874 122.090 121.223 -0.012 0.000 2.012 494 L HA -0.041 4.300 4.340 0.002 0.000 0.210 494 L C 2.353 179.210 176.870 -0.021 0.000 1.073 494 L CA 1.933 56.764 54.840 -0.016 0.000 0.748 494 L CB -1.112 40.941 42.059 -0.009 0.000 0.891 494 L HN 0.878 nan 8.230 nan 0.000 0.431 495 E N -0.704 119.486 120.200 -0.016 0.000 2.153 495 E HA -0.232 4.119 4.350 0.002 0.000 0.194 495 E C 2.139 178.727 176.600 -0.020 0.000 0.988 495 E CA 1.638 58.029 56.400 -0.016 0.000 0.811 495 E CB -0.236 29.458 29.700 -0.010 0.000 0.746 495 E HN 0.599 nan 8.360 nan 0.000 0.466 496 M N 0.495 120.082 119.600 -0.020 0.000 2.077 496 M HA -0.133 4.348 4.480 0.002 0.000 0.261 496 M C 2.527 178.803 176.300 -0.041 0.000 1.070 496 M CA 1.548 56.835 55.300 -0.022 0.000 1.125 496 M CB -0.238 32.352 32.600 -0.016 0.000 1.339 496 M HN 0.099 nan 8.290 nan 0.000 0.409 497 A N -0.303 122.482 122.820 -0.058 0.000 1.908 497 A HA -0.173 4.149 4.320 0.002 0.000 0.218 497 A C 2.247 179.764 177.584 -0.111 0.000 1.181 497 A CA 2.283 54.258 52.037 -0.104 0.000 0.627 497 A CB -0.914 18.023 19.000 -0.105 0.000 0.818 497 A HN 0.480 nan 8.150 nan 0.000 0.445 498 S N 0.004 115.663 115.700 -0.069 0.000 2.368 498 S HA -0.061 4.410 4.470 0.002 0.000 0.225 498 S C 2.318 176.892 174.600 -0.043 0.000 1.030 498 S CA 1.231 59.399 58.200 -0.053 0.000 0.999 498 S CB -0.558 62.625 63.200 -0.029 0.000 0.844 498 S HN 0.826 nan 8.310 nan 0.000 0.459 499 A N 1.441 124.242 122.820 -0.033 0.000 1.865 499 A HA -0.084 4.237 4.320 0.002 0.000 0.217 499 A C 2.386 179.964 177.584 -0.009 0.000 1.191 499 A CA 1.811 53.838 52.037 -0.017 0.000 0.623 499 A CB -1.127 17.868 19.000 -0.008 0.000 0.826 499 A HN 0.332 nan 8.150 nan 0.000 0.444 500 V N -0.632 119.269 119.914 -0.021 0.000 2.255 500 V HA -0.238 3.884 4.120 0.002 0.000 0.247 500 V C 2.489 178.587 176.094 0.008 0.000 1.051 500 V CA 2.071 64.373 62.300 0.003 0.000 1.018 500 V CB -0.809 30.974 31.823 -0.067 0.000 0.641 500 V HN 0.351 nan 8.190 nan 0.000 0.445 501 V N 0.843 120.688 119.914 -0.115 0.000 2.759 501 V HA -0.206 3.915 4.120 0.002 0.000 0.256 501 V C 2.276 178.396 176.094 0.043 0.000 1.080 501 V CA 2.031 64.260 62.300 -0.119 0.000 1.101 501 V CB -0.802 30.833 31.823 -0.313 0.000 0.698 501 V HN 0.703 nan 8.190 nan 0.000 0.477 502 N N 0.507 119.213 118.700 0.011 0.000 2.171 502 N HA -0.127 4.615 4.740 0.002 0.000 0.184 502 N C 1.938 177.435 175.510 -0.023 0.000 1.021 502 N CA 1.410 54.465 53.050 0.008 0.000 0.854 502 N CB 0.070 38.551 38.487 -0.011 0.000 0.994 502 N HN 0.425 nan 8.380 nan 0.000 0.426 503 A N 0.116 122.908 122.820 -0.047 0.000 1.902 503 A HA -0.116 4.206 4.320 0.002 0.000 0.217 503 A C 0.130 177.441 177.584 -0.456 0.000 1.181 503 A CA 1.176 53.074 52.037 -0.232 0.000 0.623 503 A CB -0.425 18.494 19.000 -0.135 0.000 0.818 503 A HN 0.489 nan 8.150 nan 0.000 0.443 504 Y N -0.924 119.426 120.300 0.083 0.000 2.705 504 Y HA 0.309 4.861 4.550 0.002 0.000 0.355 504 Y C -2.008 174.088 175.900 0.328 0.000 1.039 504 Y CA -2.110 56.081 58.100 0.150 0.000 1.233 504 Y CB 1.153 39.696 38.460 0.139 0.000 1.103 504 Y HN 0.191 nan 8.280 nan 0.000 0.624 505 P HA -0.086 nan 4.420 nan 0.000 0.261 505 P C -0.178 177.290 177.300 0.280 0.000 1.288 505 P CA 0.937 64.245 63.100 0.345 0.000 0.751 505 P CB 0.118 31.913 31.700 0.159 0.000 1.103 506 S N -3.455 112.358 115.700 0.187 0.000 2.614 506 S HA 0.337 4.808 4.470 0.002 0.000 0.280 506 S C -2.900 171.359 174.600 -0.569 0.000 1.111 506 S CA -1.114 56.792 58.200 -0.490 0.000 0.847 506 S CB 1.361 64.415 63.200 -0.243 0.000 1.079 506 S HN -0.333 nan 8.310 nan 0.000 0.452 507 P HA -0.113 nan 4.420 nan 0.000 0.215 507 P C 1.560 178.720 177.300 -0.234 0.000 1.153 507 P CA 1.297 63.983 63.100 -0.690 0.000 0.853 507 P CB 0.092 31.387 31.700 -0.675 0.000 0.788 508 Q N -1.112 118.565 119.800 -0.205 0.000 2.084 508 Q HA -0.124 4.218 4.340 0.002 0.000 0.202 508 Q C 2.000 177.982 176.000 -0.029 0.000 0.978 508 Q CA 1.163 56.911 55.803 -0.090 0.000 0.844 508 Q CB -1.095 27.595 28.738 -0.081 0.000 0.898 508 Q HN 0.229 nan 8.270 nan 0.000 0.426 509 L N 0.339 121.566 121.223 0.006 0.000 2.141 509 L HA -0.080 4.261 4.340 0.002 0.000 0.209 509 L C 2.136 179.069 176.870 0.107 0.000 1.094 509 L CA 1.167 56.076 54.840 0.115 0.000 0.763 509 L CB -1.035 41.145 42.059 0.200 0.000 0.908 509 L HN 0.219 nan 8.230 nan 0.000 0.437 510 L N -1.812 119.416 121.223 0.009 0.000 2.095 510 L HA -0.120 4.222 4.340 0.002 0.000 0.204 510 L C 2.342 179.027 176.870 -0.309 0.000 1.080 510 L CA 0.659 55.320 54.840 -0.297 0.000 0.759 510 L CB 0.050 42.096 42.059 -0.022 0.000 0.914 510 L HN 0.010 nan 8.230 nan 0.000 0.439 511 V N -0.283 119.608 119.914 -0.037 0.000 2.358 511 V HA -0.246 3.876 4.120 0.002 0.000 0.246 511 V C 2.523 178.658 176.094 0.068 0.000 1.047 511 V CA 1.375 63.735 62.300 0.100 0.000 1.035 511 V CB -0.356 31.512 31.823 0.075 0.000 0.658 511 V HN 0.495 nan 8.190 nan 0.000 0.452 512 Q N -0.320 119.486 119.800 0.011 0.000 2.172 512 Q HA -0.034 4.307 4.340 0.002 0.000 0.200 512 Q C 2.389 178.394 176.000 0.008 0.000 0.964 512 Q CA 1.604 57.419 55.803 0.019 0.000 0.855 512 Q CB -0.601 28.149 28.738 0.020 0.000 0.918 512 Q HN 0.644 nan 8.270 nan 0.000 0.444 513 A N -0.108 122.676 122.820 -0.060 0.000 1.972 513 A HA -0.175 4.146 4.320 0.002 0.000 0.219 513 A C 1.651 179.190 177.584 -0.075 0.000 1.169 513 A CA 1.093 53.080 52.037 -0.084 0.000 0.635 513 A CB -0.622 18.235 19.000 -0.238 0.000 0.810 513 A HN 0.291 nan 8.150 nan 0.000 0.446 514 Y N 0.174 120.455 120.300 -0.031 0.000 2.373 514 Y HA -0.094 4.457 4.550 0.002 0.000 0.293 514 Y C 2.591 178.477 175.900 -0.023 0.000 1.129 514 Y CA 1.112 59.201 58.100 -0.019 0.000 1.226 514 Y CB -0.227 38.285 38.460 0.086 0.000 1.000 514 Y HN 0.353 nan 8.280 nan 0.000 0.549 515 Q N -0.130 119.748 119.800 0.130 0.000 2.297 515 Q HA -0.141 4.201 4.340 0.002 0.000 0.204 515 Q C 1.211 177.180 176.000 -0.051 0.000 0.962 515 Q CA 0.961 56.785 55.803 0.035 0.000 0.879 515 Q CB -0.158 28.595 28.738 0.025 0.000 0.947 515 Q HN 0.581 nan 8.270 nan 0.000 0.462 516 Q N -0.682 119.096 119.800 -0.036 0.000 2.246 516 Q HA 0.106 4.448 4.340 0.002 0.000 0.202 516 Q C 0.013 175.942 176.000 -0.118 0.000 0.883 516 Q CA -0.335 55.414 55.803 -0.091 0.000 0.952 516 Q CB 0.557 29.298 28.738 0.005 0.000 1.078 516 Q HN 0.168 nan 8.270 nan 0.000 0.493 517 C N -0.813 118.438 119.300 -0.082 0.000 2.403 517 C HA 0.312 4.774 4.460 0.002 0.000 0.361 517 C C 0.826 175.720 174.990 -0.160 0.000 1.274 517 C CA -0.423 58.613 59.018 0.030 0.000 2.433 517 C CB 0.126 27.904 27.740 0.063 0.000 2.323 517 C HN 0.454 nan 8.230 nan 0.000 0.614 518 F N 0.177 120.132 119.950 0.007 0.000 2.784 518 F HA 0.265 4.793 4.527 0.002 0.000 0.323 518 F C 1.065 176.862 175.800 -0.005 0.000 1.085 518 F CA 0.161 58.164 58.000 0.005 0.000 1.196 518 F CB -0.001 39.003 39.000 0.006 0.000 1.053 518 F HN 0.485 nan 8.300 nan 0.000 0.578 519 S N -0.539 115.249 115.700 0.146 0.000 2.547 519 S HA 0.317 4.789 4.470 0.002 0.000 0.281 519 S C 0.105 174.699 174.600 -0.011 0.000 1.118 519 S CA -0.587 57.651 58.200 0.064 0.000 0.947 519 S CB 1.223 64.461 63.200 0.063 0.000 1.053 519 S HN -0.007 nan 8.310 nan 0.000 0.482 520 D N 2.348 122.733 120.400 -0.025 0.000 2.264 520 D HA -0.017 4.624 4.640 0.002 0.000 0.208 520 D C 1.569 177.801 176.300 -0.114 0.000 0.966 520 D CA 0.861 54.813 54.000 -0.080 0.000 0.864 520 D CB 0.174 40.971 40.800 -0.006 0.000 0.933 520 D HN 0.637 nan 8.370 nan 0.000 0.499 521 K N 0.693 121.062 120.400 -0.052 0.000 2.366 521 K HA -0.092 4.229 4.320 0.002 0.000 0.198 521 K C 1.725 178.293 176.600 -0.054 0.000 1.044 521 K CA 0.580 56.842 56.287 -0.041 0.000 0.973 521 K CB 0.289 32.783 32.500 -0.010 0.000 0.767 521 K HN 0.106 nan 8.250 nan 0.000 0.475 522 E N 0.642 120.810 120.200 -0.053 0.000 2.051 522 E HA -0.119 4.233 4.350 0.002 0.000 0.189 522 E C 1.884 178.438 176.600 -0.076 0.000 0.979 522 E CA 0.496 56.881 56.400 -0.026 0.000 0.803 522 E CB 0.166 29.884 29.700 0.030 0.000 0.761 522 E HN 0.200 nan 8.360 nan 0.000 0.451 523 R N 0.606 120.986 120.500 -0.201 0.000 2.082 523 R HA -0.209 4.132 4.340 0.002 0.000 0.234 523 R C 2.653 178.650 176.300 -0.505 0.000 1.136 523 R CA 2.054 57.919 56.100 -0.392 0.000 0.935 523 R CB -0.589 29.144 30.300 -0.944 0.000 0.842 523 R HN 0.421 nan 8.270 nan 0.000 0.430 524 Q N 0.491 119.914 119.800 -0.628 0.000 2.561 524 Q HA -0.088 4.253 4.340 0.002 0.000 0.217 524 Q C 0.482 176.463 176.000 -0.031 0.000 0.980 524 Q CA 1.325 56.981 55.803 -0.246 0.000 0.927 524 Q CB -0.079 28.633 28.738 -0.043 0.000 0.980 524 Q HN 0.429 nan 8.270 nan 0.000 0.525 525 N N -0.502 118.180 118.700 -0.031 0.000 2.170 525 N HA 0.073 4.814 4.740 0.002 0.000 0.222 525 N C 0.776 176.317 175.510 0.052 0.000 1.218 525 N CA -0.118 52.946 53.050 0.023 0.000 0.889 525 N CB 0.444 38.938 38.487 0.012 0.000 1.083 525 N HN 0.113 nan 8.380 nan 0.000 0.520 526 L N 0.973 122.241 121.223 0.076 0.000 2.129 526 L HA -0.087 4.254 4.340 0.002 0.000 0.212 526 L C 1.379 178.308 176.870 0.099 0.000 1.087 526 L CA 1.830 56.723 54.840 0.089 0.000 0.757 526 L CB -0.017 42.094 42.059 0.086 0.000 0.896 526 L HN 0.201 nan 8.230 nan 0.000 0.434 527 L N -1.874 119.411 121.223 0.104 0.000 2.693 527 L HA 0.275 4.616 4.340 0.002 0.000 0.235 527 L C 2.311 179.228 176.870 0.078 0.000 1.127 527 L CA 0.398 55.301 54.840 0.105 0.000 0.914 527 L CB -0.582 41.539 42.059 0.103 0.000 1.193 527 L HN 0.153 nan 8.230 nan 0.000 0.502 528 A N 0.273 123.133 122.820 0.066 0.000 1.940 528 A HA -0.210 4.112 4.320 0.002 0.000 0.219 528 A C 1.641 179.249 177.584 0.040 0.000 1.176 528 A CA 1.844 53.910 52.037 0.049 0.000 0.631 528 A CB -0.277 18.748 19.000 0.042 0.000 0.814 528 A HN 0.335 nan 8.150 nan 0.000 0.446 529 D N -0.532 119.893 120.400 0.042 0.000 2.325 529 D HA 0.196 4.838 4.640 0.002 0.000 0.225 529 D C 0.138 176.457 176.300 0.032 0.000 1.096 529 D CA -0.004 54.015 54.000 0.032 0.000 0.844 529 D CB 0.004 40.822 40.800 0.029 0.000 0.925 529 D HN 0.424 nan 8.370 nan 0.000 0.513 530 I N 1.514 122.108 120.570 0.040 0.000 2.533 530 I HA -0.040 4.132 4.170 0.002 0.000 0.284 530 I C 0.758 176.888 176.117 0.021 0.000 1.109 530 I CA -0.015 61.305 61.300 0.035 0.000 1.412 530 I CB 0.684 38.715 38.000 0.051 0.000 1.396 530 I HN -0.282 nan 8.210 nan 0.000 0.543 531 Q N 4.180 123.988 119.800 0.012 0.000 2.259 531 Q HA 0.136 4.477 4.340 0.002 0.000 0.246 531 Q C 0.921 176.923 176.000 0.003 0.000 0.920 531 Q CA -0.314 55.493 55.803 0.007 0.000 0.895 531 Q CB 1.848 30.588 28.738 0.004 0.000 1.220 531 Q HN 0.557 nan 8.270 nan 0.000 0.439 532 V N 1.447 121.362 119.914 0.001 0.000 2.324 532 V HA -0.143 3.979 4.120 0.002 0.000 0.250 532 V C 0.451 176.542 176.094 -0.005 0.000 1.060 532 V CA 1.628 63.927 62.300 -0.002 0.000 1.042 532 V CB -0.258 31.564 31.823 -0.002 0.000 0.650 532 V HN 0.711 nan 8.190 nan 0.000 0.450 533 R N -0.128 120.370 120.500 -0.004 0.000 2.638 533 R HA 0.432 4.773 4.340 0.002 0.000 0.261 533 R C -0.431 175.866 176.300 -0.005 0.000 1.515 533 R CA -0.533 55.564 56.100 -0.005 0.000 1.623 533 R CB 0.663 30.960 30.300 -0.005 0.000 1.347 533 R HN 0.367 nan 8.270 nan 0.000 0.705 534 R N -0.107 120.389 120.500 -0.006 0.000 2.504 534 R HA 0.083 4.425 4.340 0.002 0.000 0.291 534 R C 1.239 177.534 176.300 -0.008 0.000 0.974 534 R CA 2.038 58.134 56.100 -0.007 0.000 1.077 534 R CB 0.369 30.663 30.300 -0.010 0.000 0.926 534 R HN 0.744 nan 8.270 nan 0.000 0.407 535 G N 1.164 109.960 108.800 -0.007 0.000 2.307 535 G HA2 -0.222 3.739 3.960 0.002 0.000 0.210 535 G HA3 -0.222 3.739 3.960 0.002 0.000 0.210 535 G C -0.216 174.681 174.900 -0.005 0.000 1.005 535 G CA 0.070 45.166 45.100 -0.006 0.000 0.634 535 G HN 0.642 nan 8.290 nan 0.000 0.496 542 S N 0.546 116.247 115.700 0.001 0.000 2.632 542 S HA 0.497 4.969 4.470 0.002 0.000 0.237 542 S C 0.235 174.836 174.600 0.002 0.000 1.037 542 S CA -0.315 57.886 58.200 0.001 0.000 1.009 542 S CB 0.119 63.319 63.200 -0.000 0.000 0.974 542 S HN 0.919 nan 8.310 nan 0.000 0.544 543 R N 1.397 121.898 120.500 0.003 0.000 4.562 543 R HA 0.036 4.377 4.340 0.002 0.000 0.256 543 R C -1.900 174.403 176.300 0.006 0.000 0.950 543 R CA -0.474 55.629 56.100 0.004 0.000 1.135 543 R CB 0.530 30.832 30.300 0.004 0.000 1.264 543 R HN 0.324 nan 8.270 nan 0.000 0.624 544 R N 3.977 124.482 120.500 0.009 0.000 2.828 544 R HA 0.425 4.766 4.340 0.002 0.000 0.264 544 R C 0.737 177.046 176.300 0.015 0.000 1.022 544 R CA -1.010 55.098 56.100 0.012 0.000 1.021 544 R CB 0.695 31.004 30.300 0.015 0.000 1.163 544 R HN 0.423 nan 8.270 nan 0.000 0.494 545 I N 0.394 120.975 120.570 0.019 0.000 2.127 545 I HA -0.108 4.064 4.170 0.002 0.000 0.241 545 I C 1.288 177.419 176.117 0.024 0.000 1.075 545 I CA 2.514 63.827 61.300 0.022 0.000 1.334 545 I CB -1.679 36.339 38.000 0.031 0.000 1.040 545 I HN 1.058 nan 8.210 nan 0.000 0.405 546 G N -0.302 108.514 108.800 0.027 0.000 2.555 546 G HA2 -0.094 3.868 3.960 0.002 0.000 0.686 546 G HA3 -0.094 3.868 3.960 0.002 0.000 0.686 546 G C -2.422 172.498 174.900 0.033 0.000 1.275 546 G CA -0.278 44.837 45.100 0.026 0.000 0.871 546 G HN -0.009 nan 8.290 nan 0.000 0.603 547 P HA 0.063 nan 4.420 nan 0.000 0.217 547 P C 1.580 178.903 177.300 0.038 0.000 1.154 547 P CA 1.183 64.303 63.100 0.033 0.000 0.841 547 P CB 0.241 31.956 31.700 0.025 0.000 0.790 548 E N 0.259 120.479 120.200 0.032 0.000 2.023 548 E HA -0.180 4.172 4.350 0.002 0.000 0.196 548 E C 1.931 178.555 176.600 0.040 0.000 1.003 548 E CA 1.260 57.680 56.400 0.033 0.000 0.809 548 E CB -0.897 28.818 29.700 0.025 0.000 0.755 548 E HN 0.124 nan 8.360 nan 0.000 0.449 549 L N 0.398 121.644 121.223 0.038 0.000 1.994 549 L HA -0.184 4.157 4.340 0.002 0.000 0.208 549 L C 2.757 179.666 176.870 0.064 0.000 1.071 549 L CA 1.602 56.467 54.840 0.042 0.000 0.745 549 L CB -0.546 41.532 42.059 0.032 0.000 0.892 549 L HN 0.181 nan 8.230 nan 0.000 0.431 550 S N -0.544 115.198 115.700 0.070 0.000 2.392 550 S HA -0.292 4.180 4.470 0.002 0.000 0.232 550 S C 2.119 176.799 174.600 0.134 0.000 1.041 550 S CA 1.695 59.956 58.200 0.102 0.000 1.026 550 S CB -0.224 63.028 63.200 0.085 0.000 0.845 550 S HN 0.358 nan 8.310 nan 0.000 0.465 551 R N 0.109 120.671 120.500 0.104 0.000 2.057 551 R HA 0.078 4.420 4.340 0.002 0.000 0.229 551 R C 2.714 179.084 176.300 0.116 0.000 1.136 551 R CA 1.170 57.344 56.100 0.123 0.000 0.952 551 R CB -0.215 30.134 30.300 0.082 0.000 0.848 551 R HN 0.376 nan 8.270 nan 0.000 0.430 552 R N 0.246 120.789 120.500 0.073 0.000 2.091 552 R HA -0.128 4.213 4.340 0.002 0.000 0.238 552 R C 2.317 178.645 176.300 0.046 0.000 1.136 552 R CA 1.687 57.813 56.100 0.044 0.000 0.959 552 R CB -0.412 29.910 30.300 0.036 0.000 0.856 552 R HN 0.318 nan 8.270 nan 0.000 0.437 553 I N -0.266 120.355 120.570 0.084 0.000 2.361 553 I HA -0.287 3.884 4.170 0.002 0.000 0.251 553 I C 2.271 178.476 176.117 0.146 0.000 1.133 553 I CA 1.098 62.464 61.300 0.110 0.000 1.413 553 I CB -0.245 37.832 38.000 0.129 0.000 1.073 553 I HN 0.193 nan 8.210 nan 0.000 0.424 554 Y N 1.475 121.783 120.300 0.013 0.000 2.286 554 Y HA -0.075 4.476 4.550 0.002 0.000 0.293 554 Y C 2.146 177.919 175.900 -0.213 0.000 1.124 554 Y CA 1.259 59.232 58.100 -0.212 0.000 1.178 554 Y CB -0.262 37.985 38.460 -0.355 0.000 1.010 554 Y HN -0.019 nan 8.280 nan 0.000 0.536 555 L N 0.200 121.182 121.223 -0.400 0.000 2.027 555 L HA -0.197 4.145 4.340 0.002 0.000 0.206 555 L C 2.730 179.429 176.870 -0.284 0.000 1.074 555 L CA 1.682 56.265 54.840 -0.428 0.000 0.745 555 L CB -0.676 41.276 42.059 -0.179 0.000 0.898 555 L HN 0.242 nan 8.230 nan 0.000 0.433 556 Q N -0.088 119.628 119.800 -0.140 0.000 2.119 556 Q HA -0.183 4.158 4.340 0.002 0.000 0.201 556 Q C 2.072 178.038 176.000 -0.055 0.000 0.972 556 Q CA 1.322 57.086 55.803 -0.066 0.000 0.847 556 Q CB 0.089 28.826 28.738 -0.001 0.000 0.903 556 Q HN 0.395 nan 8.270 nan 0.000 0.433 557 M N -0.595 118.979 119.600 -0.044 0.000 2.619 557 M HA -0.000 4.481 4.480 0.002 0.000 0.251 557 M C 1.121 177.381 176.300 -0.067 0.000 1.106 557 M CA 0.848 56.166 55.300 0.030 0.000 1.086 557 M CB -0.114 32.608 32.600 0.204 0.000 1.465 557 M HN 0.047 nan 8.290 nan 0.000 0.506 558 T N -1.437 112.963 114.554 -0.256 0.000 2.989 558 T HA 0.037 4.388 4.350 0.002 0.000 0.250 558 T C 0.914 175.465 174.700 -0.249 0.000 0.981 558 T CA 0.216 62.125 62.100 -0.317 0.000 0.980 558 T CB 0.701 69.139 68.868 -0.716 0.000 1.133 558 T HN 0.265 nan 8.240 nan 0.000 0.489 559 T N 1.751 116.154 114.554 -0.252 0.000 2.918 559 T HA 0.332 4.684 4.350 0.002 0.000 0.302 559 T C 0.726 175.356 174.700 -0.116 0.000 1.045 559 T CA -0.139 61.858 62.100 -0.172 0.000 1.114 559 T CB 0.208 68.983 68.868 -0.155 0.000 0.965 559 T HN 0.144 nan 8.240 nan 0.000 0.540 560 L N 3.281 124.445 121.223 -0.098 0.000 2.700 560 L HA 0.249 4.591 4.340 0.002 0.000 0.234 560 L C 0.822 177.633 176.870 -0.099 0.000 1.156 560 L CA 0.090 54.879 54.840 -0.085 0.000 0.946 560 L CB 0.024 42.040 42.059 -0.071 0.000 1.216 560 L HN 0.613 nan 8.230 nan 0.000 0.493 561 Q N 1.529 121.268 119.800 -0.102 0.000 2.466 561 Q HA 0.189 4.530 4.340 0.002 0.000 0.242 561 Q C -1.470 174.452 176.000 -0.131 0.000 1.046 561 Q CA -1.732 54.001 55.803 -0.116 0.000 0.841 561 Q CB 1.379 30.069 28.738 -0.080 0.000 1.193 561 Q HN 0.001 nan 8.270 nan 0.000 0.508 562 P HA -0.203 nan 4.420 nan 0.000 0.221 562 P C 0.158 177.386 177.300 -0.121 0.000 1.145 562 P CA 1.442 64.413 63.100 -0.215 0.000 0.795 562 P CB 0.257 31.749 31.700 -0.347 0.000 0.775 563 H N -1.521 117.510 119.070 -0.065 0.000 2.551 563 H HA 0.191 4.748 4.556 0.002 0.000 0.271 563 H C 0.728 176.032 175.328 -0.040 0.000 0.984 563 H CA -1.109 54.903 56.048 -0.060 0.000 1.164 563 H CB 0.060 29.782 29.762 -0.067 0.000 1.437 563 H HN 0.034 nan 8.280 nan 0.000 0.550 564 L N 2.132 123.387 121.223 0.053 0.000 2.513 564 L HA 0.015 4.356 4.340 0.002 0.000 0.272 564 L C -0.067 176.819 176.870 0.026 0.000 1.187 564 L CA 0.400 55.252 54.840 0.021 0.000 0.895 564 L CB 0.627 42.675 42.059 -0.018 0.000 1.147 564 L HN -0.088 nan 8.230 nan 0.000 0.483 565 S N 6.652 122.366 115.700 0.022 0.000 2.415 565 S HA 0.398 4.869 4.470 0.002 0.000 0.313 565 S C -0.120 174.489 174.600 0.015 0.000 1.067 565 S CA -0.623 57.590 58.200 0.022 0.000 1.099 565 S CB -0.015 63.197 63.200 0.019 0.000 0.991 565 S HN 0.537 nan 8.310 nan 0.000 0.491 566 L N 4.134 125.366 121.223 0.016 0.000 2.825 566 L HA -0.003 4.338 4.340 0.002 0.000 0.278 566 L C 0.345 177.225 176.870 0.016 0.000 1.125 566 L CA 0.237 55.086 54.840 0.013 0.000 1.023 566 L CB -0.483 41.586 42.059 0.018 0.000 1.377 566 L HN 0.531 nan 8.230 nan 0.000 0.471 567 D N 0.688 121.097 120.400 0.014 0.000 2.887 567 D HA 0.452 5.093 4.640 0.002 0.000 0.221 567 D C -0.024 176.286 176.300 0.016 0.000 1.276 567 D CA -0.406 53.603 54.000 0.014 0.000 1.078 567 D CB 0.610 41.416 40.800 0.011 0.000 1.217 567 D HN 0.336 nan 8.370 nan 0.000 0.631 568 S N 0.000 115.709 115.700 0.014 0.000 2.498 568 S HA 0.000 4.471 4.470 0.002 0.000 0.327 568 S CA 0.000 58.209 58.200 0.015 0.000 1.107 568 S CB 0.000 63.207 63.200 0.012 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517