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 1cax_1_D DATA FIRST_RESID 241 DATA SEQUENCE TLSSQDKPFN LRSRDPIYSN NYGKLYEITP EKNSQLRDLD ILLNCLQMNE DATA SEQUENCE GALFVPHYNS RATVILVANE GRAEVELVGL EQQQQQGLES MQLRRYAATL DATA SEQUENCE SEGDIIVIPS SFPVALKAAS DLNMVGIGVN AENNERNFLA GHKENVIRQI DATA SEQUENCE PRQVSDLTFP GSGEEVEELL ENQKESYFVD GQPR 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 241 T HA 0.000 nan 4.350 nan 0.000 0.228 241 T C 0.000 174.665 174.700 -0.059 0.000 1.109 241 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 241 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 242 L N -0.860 120.303 121.223 -0.100 0.000 2.929 242 L HA 0.725 5.065 4.340 -0.001 0.000 0.246 242 L C -0.011 176.733 176.870 -0.209 0.000 0.960 242 L CA -0.699 54.057 54.840 -0.139 0.000 1.056 242 L CB 0.955 42.935 42.059 -0.131 0.000 1.437 242 L HN -0.053 nan 8.230 nan 0.000 0.514 243 S N 1.658 117.267 115.700 -0.152 0.000 2.325 243 S HA 0.035 4.505 4.470 -0.001 0.000 0.213 243 S C 1.075 175.569 174.600 -0.177 0.000 1.031 243 S CA 1.600 59.710 58.200 -0.149 0.000 0.984 243 S CB 0.062 63.208 63.200 -0.090 0.000 0.939 243 S HN 0.806 nan 8.310 nan 0.000 0.438 244 S N 3.104 118.726 115.700 -0.129 0.000 4.069 244 S HA 0.094 4.564 4.470 -0.001 0.000 0.192 244 S C 1.246 175.763 174.600 -0.138 0.000 1.441 244 S CA -0.483 57.649 58.200 -0.113 0.000 0.994 244 S CB 0.293 63.453 63.200 -0.068 0.000 1.456 244 S HN 0.527 nan 8.310 nan 0.000 0.458 245 Q N 1.318 120.966 119.800 -0.255 0.000 1.990 245 Q HA -0.019 4.321 4.340 -0.001 0.000 0.195 245 Q C 0.099 175.986 176.000 -0.189 0.000 0.977 245 Q CA 0.713 56.309 55.803 -0.345 0.000 0.828 245 Q CB -1.249 27.013 28.738 -0.793 0.000 0.896 245 Q HN 0.341 nan 8.270 nan 0.000 0.447 246 D N 2.726 123.006 120.400 -0.199 0.000 2.740 246 D HA -0.176 4.464 4.640 -0.001 0.000 0.126 246 D C 0.501 176.931 176.300 0.217 0.000 0.965 246 D CA 2.640 56.787 54.000 0.245 0.000 0.537 246 D CB 0.357 41.298 40.800 0.235 0.000 0.956 246 D HN 0.619 nan 8.370 nan 0.000 0.404 247 K N -1.069 119.489 120.400 0.264 0.000 8.404 247 K HA -0.096 4.224 4.320 -0.001 0.000 0.545 247 K C -2.957 173.710 176.600 0.112 0.000 1.575 247 K CA -0.703 55.663 56.287 0.132 0.000 0.917 247 K CB -1.614 30.938 32.500 0.087 0.000 0.851 247 K HN 0.192 nan 8.250 nan 0.000 0.466 248 P HA 0.091 nan 4.420 nan 0.000 0.245 248 P C -0.969 176.396 177.300 0.108 0.000 1.347 248 P CA 0.658 63.775 63.100 0.028 0.000 1.314 248 P CB -0.954 30.759 31.700 0.020 0.000 1.679 249 F N 1.599 121.546 119.950 -0.005 0.000 2.546 249 F HA 0.509 5.036 4.527 -0.000 0.000 0.320 249 F C 0.069 175.865 175.800 -0.007 0.000 1.076 249 F CA -2.299 55.698 58.000 -0.006 0.000 0.928 249 F CB 0.492 39.489 39.000 -0.005 0.000 1.189 249 F HN -0.045 nan 8.300 nan 0.000 0.465 250 N N 2.516 121.296 118.700 0.132 0.000 2.091 250 N HA 0.296 5.035 4.740 -0.001 0.000 0.212 250 N C -0.993 174.310 175.510 -0.346 0.000 1.327 250 N CA 0.848 53.849 53.050 -0.083 0.000 0.878 250 N CB -0.061 38.468 38.487 0.069 0.000 1.052 250 N HN 0.824 nan 8.380 nan 0.000 0.440 251 L N -5.412 115.704 121.223 -0.177 0.000 2.545 251 L HA 0.652 4.991 4.340 -0.001 0.000 0.258 251 L C 0.043 176.856 176.870 -0.094 0.000 0.942 251 L CA -0.980 53.759 54.840 -0.168 0.000 0.855 251 L CB 2.087 44.046 42.059 -0.168 0.000 1.374 251 L HN 0.527 nan 8.230 nan 0.000 0.411 252 R N 0.834 121.282 120.500 -0.087 0.000 2.450 252 R HA 0.689 5.029 4.340 -0.001 0.000 0.149 252 R C -0.577 175.655 176.300 -0.114 0.000 1.895 252 R CA 0.437 56.486 56.100 -0.084 0.000 1.488 252 R CB 0.727 30.985 30.300 -0.070 0.000 1.316 252 R HN 0.764 nan 8.270 nan 0.000 0.474 253 S N 0.004 115.622 115.700 -0.136 0.000 2.286 253 S HA 0.208 4.678 4.470 -0.001 0.000 0.228 253 S C -1.842 172.641 174.600 -0.194 0.000 0.668 253 S CA -0.631 57.447 58.200 -0.203 0.000 0.856 253 S CB 0.432 63.399 63.200 -0.388 0.000 1.333 253 S HN 0.238 nan 8.310 nan 0.000 0.406 254 R N 2.247 122.716 120.500 -0.052 0.000 2.310 254 R HA 0.455 4.795 4.340 -0.001 0.000 0.324 254 R C -1.078 175.285 176.300 0.106 0.000 0.955 254 R CA -0.298 55.814 56.100 0.019 0.000 0.830 254 R CB 0.954 31.259 30.300 0.008 0.000 1.154 254 R HN 0.746 nan 8.270 nan 0.000 0.458 255 D N 2.055 122.573 120.400 0.196 0.000 10.532 255 D HA -0.126 4.513 4.640 -0.001 0.000 0.323 255 D C -2.715 173.694 176.300 0.183 0.000 3.008 255 D CA 0.604 54.715 54.000 0.185 0.000 2.668 255 D CB 0.137 40.981 40.800 0.074 0.000 1.147 255 D HN 0.257 nan 8.370 nan 0.000 0.894 256 P HA 0.277 nan 4.420 nan 0.000 0.296 256 P C 1.134 178.289 177.300 -0.242 0.000 1.306 256 P CA -0.783 62.151 63.100 -0.276 0.000 0.818 256 P CB 0.688 32.060 31.700 -0.546 0.000 0.969 257 I N 0.190 120.547 120.570 -0.355 0.000 2.335 257 I HA -0.139 4.031 4.170 -0.001 0.000 0.251 257 I C 0.045 175.638 176.117 -0.872 0.000 1.129 257 I CA 1.599 62.485 61.300 -0.690 0.000 1.402 257 I CB -1.672 35.696 38.000 -1.053 0.000 1.069 257 I HN 0.196 nan 8.210 nan 0.000 0.424 258 Y N 0.347 120.549 120.300 -0.163 0.000 2.425 258 Y HA 0.692 5.242 4.550 -0.001 0.000 0.344 258 Y C 0.127 176.068 175.900 0.068 0.000 0.969 258 Y CA -0.971 57.073 58.100 -0.093 0.000 1.052 258 Y CB 1.734 39.998 38.460 -0.326 0.000 1.215 258 Y HN -0.066 nan 8.280 nan 0.000 0.451 259 S N 3.031 118.900 115.700 0.283 0.000 2.592 259 S HA 0.635 5.105 4.470 -0.001 0.000 0.275 259 S C -1.398 173.319 174.600 0.194 0.000 1.169 259 S CA -0.601 57.700 58.200 0.168 0.000 0.958 259 S CB 0.584 63.803 63.200 0.031 0.000 1.095 259 S HN 0.937 nan 8.310 nan 0.000 0.471 260 N N 2.946 121.747 118.700 0.169 0.000 3.526 260 N HA 0.322 5.061 4.740 -0.001 0.000 0.328 260 N C -0.021 175.488 175.510 -0.003 0.000 1.601 260 N CA -0.684 52.447 53.050 0.134 0.000 0.834 260 N CB -0.445 38.218 38.487 0.293 0.000 1.983 260 N HN 0.477 nan 8.380 nan 0.000 0.579 261 N N -1.628 117.002 118.700 -0.117 0.000 2.354 261 N HA 0.018 4.758 4.740 -0.001 0.000 0.179 261 N C 0.443 175.610 175.510 -0.572 0.000 1.021 261 N CA 0.850 53.668 53.050 -0.388 0.000 0.887 261 N CB -0.041 38.110 38.487 -0.561 0.000 0.974 261 N HN 0.347 nan 8.380 nan 0.000 0.437 262 Y N -0.111 120.189 120.300 -0.000 0.000 2.448 262 Y HA 0.269 4.819 4.550 -0.000 0.000 0.289 262 Y C 1.457 177.197 175.900 -0.267 0.000 1.114 262 Y CA 0.316 58.384 58.100 -0.054 0.000 1.235 262 Y CB 0.273 38.773 38.460 0.067 0.000 1.045 262 Y HN -0.060 nan 8.280 nan 0.000 0.554 263 G N -0.997 107.648 108.800 -0.258 0.000 2.489 263 G HA2 0.575 4.534 3.960 -0.001 0.000 0.305 263 G HA3 0.575 4.534 3.960 -0.001 0.000 0.305 263 G C -1.781 172.860 174.900 -0.432 0.000 1.311 263 G CA -1.073 43.616 45.100 -0.685 0.000 0.813 263 G HN -0.124 nan 8.290 nan 0.000 0.480 264 K N -0.777 119.342 120.400 -0.468 0.000 2.532 264 K HA 0.739 5.059 4.320 -0.001 0.000 0.265 264 K C -1.519 174.988 176.600 -0.155 0.000 0.948 264 K CA -0.653 55.493 56.287 -0.233 0.000 0.842 264 K CB 2.711 35.004 32.500 -0.345 0.000 1.392 264 K HN 0.405 nan 8.250 nan 0.000 0.436 265 L N 3.720 124.891 121.223 -0.086 0.000 2.555 265 L HA 0.456 4.796 4.340 -0.001 0.000 0.264 265 L C -1.822 175.006 176.870 -0.071 0.000 0.972 265 L CA -0.434 54.457 54.840 0.085 0.000 0.876 265 L CB 0.733 43.102 42.059 0.515 0.000 1.216 265 L HN 0.687 nan 8.230 nan 0.000 0.415 266 Y N 2.605 122.947 120.300 0.069 0.000 2.361 266 Y HA 0.598 5.148 4.550 -0.001 0.000 0.332 266 Y C 0.190 176.108 175.900 0.030 0.000 1.101 266 Y CA -0.549 57.565 58.100 0.024 0.000 1.137 266 Y CB 1.738 40.203 38.460 0.009 0.000 1.207 266 Y HN 0.515 nan 8.280 nan 0.000 0.463 267 E N 2.058 122.360 120.200 0.170 0.000 2.292 267 E HA 0.568 4.917 4.350 -0.001 0.000 0.272 267 E C -1.801 174.839 176.600 0.066 0.000 0.881 267 E CA -0.713 55.748 56.400 0.102 0.000 0.754 267 E CB 1.472 31.213 29.700 0.068 0.000 1.201 267 E HN 0.371 nan 8.360 nan 0.000 0.425 268 I N 2.961 123.558 120.570 0.045 0.000 2.436 268 I HA 0.335 4.505 4.170 -0.001 0.000 0.289 268 I C 0.025 176.151 176.117 0.014 0.000 1.010 268 I CA -0.690 60.620 61.300 0.017 0.000 1.098 268 I CB 1.120 39.119 38.000 -0.001 0.000 1.266 268 I HN 0.561 nan 8.210 nan 0.000 0.434 269 T N 3.610 118.167 114.554 0.005 0.000 2.916 269 T HA 0.560 4.910 4.350 -0.001 0.000 0.292 269 T C -2.169 172.530 174.700 -0.002 0.000 1.055 269 T CA -1.942 60.162 62.100 0.006 0.000 1.009 269 T CB 2.326 71.199 68.868 0.008 0.000 1.118 269 T HN 0.267 nan 8.240 nan 0.000 0.497 270 P HA -0.162 nan 4.420 nan 0.000 0.216 270 P C 1.138 178.434 177.300 -0.005 0.000 1.154 270 P CA 1.355 64.452 63.100 -0.005 0.000 0.865 270 P CB 0.093 31.792 31.700 -0.001 0.000 0.789 271 E N -0.188 120.010 120.200 -0.002 0.000 2.130 271 E HA -0.190 4.160 4.350 -0.001 0.000 0.196 271 E C 1.899 178.496 176.600 -0.005 0.000 0.998 271 E CA 1.393 57.792 56.400 -0.002 0.000 0.806 271 E CB -0.343 29.358 29.700 0.001 0.000 0.738 271 E HN 0.340 nan 8.360 nan 0.000 0.459 272 K N -0.414 119.982 120.400 -0.008 0.000 2.354 272 K HA 0.100 4.420 4.320 -0.001 0.000 0.194 272 K C 0.205 176.792 176.600 -0.022 0.000 1.038 272 K CA -0.075 56.205 56.287 -0.012 0.000 1.052 272 K CB 0.520 33.014 32.500 -0.010 0.000 0.861 272 K HN -0.017 nan 8.250 nan 0.000 0.535 273 N N 0.448 119.133 118.700 -0.024 0.000 2.410 273 N HA 0.005 4.745 4.740 -0.001 0.000 0.287 273 N C 0.555 176.043 175.510 -0.037 0.000 1.044 273 N CA 0.095 53.121 53.050 -0.039 0.000 0.881 273 N CB 1.735 40.196 38.487 -0.043 0.000 1.405 273 N HN -0.035 nan 8.380 nan 0.000 0.490 274 S N 3.786 119.459 115.700 -0.044 0.000 2.412 274 S HA -0.338 4.132 4.470 -0.001 0.000 0.246 274 S C 1.046 175.627 174.600 -0.032 0.000 1.073 274 S CA 1.641 59.819 58.200 -0.037 0.000 1.186 274 S CB -0.760 62.414 63.200 -0.043 0.000 1.084 274 S HN 0.829 nan 8.310 nan 0.000 0.434 275 Q N 0.487 120.263 119.800 -0.041 0.000 2.412 275 Q HA 0.516 4.855 4.340 -0.001 0.000 0.298 275 Q C 0.352 176.335 176.000 -0.028 0.000 0.938 275 Q CA -0.215 55.569 55.803 -0.032 0.000 0.968 275 Q CB 0.149 28.866 28.738 -0.036 0.000 1.187 275 Q HN 0.397 nan 8.270 nan 0.000 0.421 276 L N -0.518 120.691 121.223 -0.024 0.000 2.854 276 L HA 0.263 4.603 4.340 -0.001 0.000 0.249 276 L C 2.075 178.938 176.870 -0.011 0.000 1.091 276 L CA 0.621 55.451 54.840 -0.018 0.000 0.935 276 L CB -0.002 42.046 42.059 -0.018 0.000 1.367 276 L HN 0.159 nan 8.230 nan 0.000 0.524 277 R N 0.815 121.309 120.500 -0.011 0.000 2.097 277 R HA -0.210 4.130 4.340 -0.001 0.000 0.236 277 R C 1.416 177.712 176.300 -0.006 0.000 1.135 277 R CA 2.369 58.464 56.100 -0.007 0.000 0.934 277 R CB -0.172 30.123 30.300 -0.008 0.000 0.846 277 R HN 0.491 nan 8.270 nan 0.000 0.431 278 D N -0.660 119.736 120.400 -0.007 0.000 2.347 278 D HA -0.096 4.543 4.640 -0.001 0.000 0.213 278 D C 1.424 177.720 176.300 -0.006 0.000 0.985 278 D CA 0.406 54.402 54.000 -0.005 0.000 0.879 278 D CB -0.004 40.792 40.800 -0.006 0.000 0.919 278 D HN 0.167 nan 8.370 nan 0.000 0.526 279 L N 0.626 121.845 121.223 -0.007 0.000 2.408 279 L HA 0.110 4.450 4.340 -0.001 0.000 0.215 279 L C -0.056 176.811 176.870 -0.006 0.000 1.081 279 L CA 0.530 55.366 54.840 -0.007 0.000 0.840 279 L CB -0.288 41.766 42.059 -0.008 0.000 1.002 279 L HN 0.077 nan 8.230 nan 0.000 0.468 280 D N 1.078 121.475 120.400 -0.005 0.000 2.927 280 D HA -0.249 4.391 4.640 -0.001 0.000 0.236 280 D C -0.767 175.531 176.300 -0.002 0.000 1.163 280 D CA 0.584 54.581 54.000 -0.003 0.000 0.801 280 D CB -1.008 39.791 40.800 -0.002 0.000 0.975 280 D HN 0.178 nan 8.370 nan 0.000 0.413 281 I N 1.225 121.794 120.570 -0.001 0.000 2.827 281 I HA 0.345 4.515 4.170 -0.001 0.000 0.298 281 I C -0.107 176.014 176.117 0.006 0.000 1.235 281 I CA -1.159 60.142 61.300 0.002 0.000 1.021 281 I CB 1.776 39.775 38.000 -0.001 0.000 1.259 281 I HN 0.099 nan 8.210 nan 0.000 0.427 282 L N 3.867 125.099 121.223 0.015 0.000 2.329 282 L HA 0.734 5.073 4.340 -0.001 0.000 0.279 282 L C -0.949 175.939 176.870 0.030 0.000 1.014 282 L CA -0.593 54.261 54.840 0.024 0.000 0.814 282 L CB 1.064 43.145 42.059 0.035 0.000 1.257 282 L HN 0.297 nan 8.230 nan 0.000 0.424 283 L N 3.748 124.989 121.223 0.030 0.000 2.317 283 L HA 0.692 5.031 4.340 -0.001 0.000 0.281 283 L C -0.559 176.346 176.870 0.058 0.000 1.024 283 L CA 0.087 54.947 54.840 0.033 0.000 0.810 283 L CB 1.561 43.627 42.059 0.011 0.000 1.240 283 L HN 1.004 nan 8.230 nan 0.000 0.427 284 N N 1.581 120.324 118.700 0.072 0.000 2.331 284 N HA 0.379 5.118 4.740 -0.001 0.000 0.280 284 N C -1.615 173.961 175.510 0.110 0.000 1.155 284 N CA -0.641 52.475 53.050 0.110 0.000 0.822 284 N CB 1.571 40.145 38.487 0.145 0.000 1.619 284 N HN 0.449 nan 8.380 nan 0.000 0.476 285 C N 2.072 121.468 119.300 0.159 0.000 2.345 285 C HA 0.610 5.069 4.460 -0.001 0.000 0.323 285 C C -0.603 174.486 174.990 0.165 0.000 1.276 285 C CA -0.766 58.350 59.018 0.163 0.000 1.543 285 C CB -0.394 27.460 27.740 0.190 0.000 2.211 285 C HN 0.732 nan 8.230 nan 0.000 0.493 286 L N 6.356 127.625 121.223 0.077 0.000 2.295 286 L HA 0.444 4.784 4.340 -0.001 0.000 0.281 286 L C -0.659 176.174 176.870 -0.061 0.000 1.018 286 L CA 0.076 54.904 54.840 -0.019 0.000 0.841 286 L CB 1.130 43.175 42.059 -0.023 0.000 1.218 286 L HN 0.782 nan 8.230 nan 0.000 0.424 287 Q N 5.335 125.062 119.800 -0.123 0.000 2.333 287 Q HA 0.552 4.892 4.340 -0.001 0.000 0.265 287 Q C -1.066 174.771 176.000 -0.271 0.000 0.989 287 Q CA -0.359 55.369 55.803 -0.126 0.000 0.842 287 Q CB 3.094 31.809 28.738 -0.037 0.000 1.262 287 Q HN 0.554 nan 8.270 nan 0.000 0.451 288 M N 2.344 121.816 119.600 -0.213 0.000 2.386 288 M HA 0.320 4.799 4.480 -0.001 0.000 0.293 288 M C -1.602 174.621 176.300 -0.129 0.000 1.120 288 M CA -0.398 54.749 55.300 -0.255 0.000 0.909 288 M CB 2.191 34.651 32.600 -0.233 0.000 1.661 288 M HN 0.522 nan 8.290 nan 0.000 0.452 289 N N 2.486 121.123 118.700 -0.106 0.000 2.488 289 N HA 0.117 4.857 4.740 -0.001 0.000 0.274 289 N C -0.898 174.618 175.510 0.011 0.000 1.111 289 N CA -0.596 52.428 53.050 -0.043 0.000 0.974 289 N CB 0.717 39.174 38.487 -0.050 0.000 1.089 289 N HN 0.576 nan 8.380 nan 0.000 0.465 290 E N 1.926 122.131 120.200 0.008 0.000 3.102 290 E HA -0.194 4.156 4.350 -0.001 0.000 0.235 290 E C 0.694 177.325 176.600 0.051 0.000 0.995 290 E CA 0.804 57.218 56.400 0.024 0.000 0.950 290 E CB -0.603 29.106 29.700 0.015 0.000 0.905 290 E HN 0.903 nan 8.360 nan 0.000 0.553 291 G N 2.526 111.361 108.800 0.057 0.000 2.352 291 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.204 291 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.204 291 G C 0.308 175.254 174.900 0.077 0.000 1.004 291 G CA -0.010 45.131 45.100 0.069 0.000 0.648 291 G HN 0.966 nan 8.290 nan 0.000 0.491 292 A N 0.362 123.245 122.820 0.105 0.000 2.366 292 A HA 0.776 5.096 4.320 -0.001 0.000 0.249 292 A C 0.135 177.782 177.584 0.104 0.000 1.084 292 A CA 0.714 52.808 52.037 0.095 0.000 0.794 292 A CB 0.646 19.756 19.000 0.184 0.000 1.034 292 A HN 1.819 nan 8.150 nan 0.000 0.491 293 L N 0.874 122.176 121.223 0.132 0.000 2.476 293 L HA 0.619 4.958 4.340 -0.001 0.000 0.269 293 L C -1.302 175.761 176.870 0.322 0.000 0.965 293 L CA -0.822 54.133 54.840 0.192 0.000 0.845 293 L CB 1.273 43.400 42.059 0.114 0.000 1.259 293 L HN 0.606 nan 8.230 nan 0.000 0.403 294 F N 4.788 124.869 119.950 0.219 0.000 2.557 294 F HA 0.171 4.697 4.527 -0.000 0.000 0.384 294 F C 0.472 176.355 175.800 0.139 0.000 1.057 294 F CA 0.157 58.293 58.000 0.227 0.000 1.169 294 F CB 0.799 39.983 39.000 0.308 0.000 1.070 294 F HN 0.288 nan 8.300 nan 0.000 0.554 295 V N 9.003 128.943 119.914 0.043 0.000 2.788 295 V HA -0.001 4.118 4.120 -0.001 0.000 0.307 295 V C -1.787 174.368 176.094 0.102 0.000 1.069 295 V CA -1.047 61.239 62.300 -0.023 0.000 1.173 295 V CB 0.094 31.792 31.823 -0.209 0.000 0.925 295 V HN 0.587 nan 8.190 nan 0.000 0.492 296 P HA 0.128 nan 4.420 nan 0.000 0.263 296 P C -0.561 176.862 177.300 0.205 0.000 1.195 296 P CA 0.739 63.936 63.100 0.162 0.000 0.762 296 P CB 0.223 31.979 31.700 0.094 0.000 0.799 297 H N 1.320 120.304 119.070 -0.143 0.000 2.888 297 H HA 0.523 5.079 4.556 -0.000 0.000 0.267 297 H C -1.507 173.701 175.328 -0.200 0.000 1.482 297 H CA -0.762 55.075 56.048 -0.352 0.000 1.165 297 H CB 0.533 29.671 29.762 -1.040 0.000 1.866 297 H HN 0.431 nan 8.280 nan 0.000 0.599 298 Y N -0.505 119.557 120.300 -0.396 0.000 2.592 298 Y HA 0.498 5.047 4.550 -0.000 0.000 0.334 298 Y C -1.518 174.237 175.900 -0.241 0.000 1.136 298 Y CA -1.184 56.713 58.100 -0.338 0.000 1.042 298 Y CB 0.911 39.289 38.460 -0.136 0.000 1.325 298 Y HN 0.745 nan 8.280 nan 0.000 0.457 299 N N 1.125 119.826 118.700 0.000 0.000 2.492 299 N HA 0.229 4.968 4.740 -0.001 0.000 0.289 299 N C 0.246 175.878 175.510 0.203 0.000 1.133 299 N CA 0.023 53.082 53.050 0.014 0.000 0.961 299 N CB 2.006 40.498 38.487 0.009 0.000 1.186 299 N HN 0.870 nan 8.380 nan 0.000 0.493 300 S N 1.283 117.064 115.700 0.135 0.000 2.371 300 S HA -0.103 4.366 4.470 -0.001 0.000 0.224 300 S C 1.188 175.848 174.600 0.100 0.000 1.029 300 S CA 0.522 58.828 58.200 0.177 0.000 0.978 300 S CB -0.152 63.112 63.200 0.107 0.000 0.833 300 S HN 0.801 nan 8.310 nan 0.000 0.466 301 R N 0.102 120.636 120.500 0.058 0.000 2.471 301 R HA 0.519 4.859 4.340 -0.001 0.000 0.326 301 R C -0.128 176.178 176.300 0.009 0.000 0.875 301 R CA 0.211 56.327 56.100 0.027 0.000 1.102 301 R CB 0.361 30.675 30.300 0.023 0.000 1.749 301 R HN 0.304 nan 8.270 nan 0.000 0.487 302 A N 1.707 124.535 122.820 0.013 0.000 2.274 302 A HA 0.531 4.851 4.320 -0.001 0.000 0.309 302 A C -0.204 177.372 177.584 -0.014 0.000 1.226 302 A CA -0.190 51.848 52.037 0.003 0.000 0.853 302 A CB 0.873 19.883 19.000 0.016 0.000 1.146 302 A HN 0.108 nan 8.150 nan 0.000 0.518 303 T N 2.350 116.886 114.554 -0.031 0.000 2.780 303 T HA 0.423 4.773 4.350 -0.001 0.000 0.294 303 T C -0.029 174.653 174.700 -0.030 0.000 0.949 303 T CA -0.027 62.040 62.100 -0.055 0.000 1.074 303 T CB 0.647 69.466 68.868 -0.081 0.000 0.910 303 T HN 0.393 nan 8.240 nan 0.000 0.501 304 V N 5.423 125.322 119.914 -0.024 0.000 2.370 304 V HA 0.372 4.492 4.120 -0.001 0.000 0.283 304 V C 0.332 176.429 176.094 0.005 0.000 1.023 304 V CA -0.760 61.545 62.300 0.008 0.000 0.857 304 V CB 1.321 33.171 31.823 0.045 0.000 0.985 304 V HN 0.818 nan 8.190 nan 0.000 0.443 305 I N 5.857 126.433 120.570 0.010 0.000 2.241 305 I HA 0.137 4.306 4.170 -0.001 0.000 0.294 305 I C -0.213 175.920 176.117 0.027 0.000 1.145 305 I CA -0.544 60.761 61.300 0.008 0.000 1.261 305 I CB 0.727 38.727 38.000 -0.000 0.000 1.475 305 I HN 0.386 nan 8.210 nan 0.000 0.533 306 L N 7.595 128.841 121.223 0.038 0.000 2.704 306 L HA 0.072 4.411 4.340 -0.001 0.000 0.279 306 L C 0.091 176.988 176.870 0.045 0.000 1.147 306 L CA 0.564 55.438 54.840 0.057 0.000 0.994 306 L CB 0.272 42.375 42.059 0.073 0.000 1.332 306 L HN 0.207 nan 8.230 nan 0.000 0.471 307 V N 4.543 124.482 119.914 0.041 0.000 2.394 307 V HA 0.577 4.697 4.120 -0.001 0.000 0.282 307 V C 0.519 176.634 176.094 0.034 0.000 1.031 307 V CA -0.821 61.498 62.300 0.032 0.000 0.881 307 V CB 1.546 33.383 31.823 0.024 0.000 0.982 307 V HN 0.836 nan 8.190 nan 0.000 0.451 308 A N 4.706 127.546 122.820 0.032 0.000 2.354 308 A HA 0.340 4.660 4.320 -0.001 0.000 0.281 308 A C 0.817 178.414 177.584 0.022 0.000 1.174 308 A CA -0.131 51.924 52.037 0.030 0.000 0.828 308 A CB 0.028 19.048 19.000 0.033 0.000 1.099 308 A HN 0.925 nan 8.150 nan 0.000 0.516 309 N N 2.100 120.812 118.700 0.020 0.000 2.530 309 N HA 0.030 4.770 4.740 -0.001 0.000 0.216 309 N C -0.093 175.424 175.510 0.012 0.000 1.031 309 N CA 0.683 53.742 53.050 0.014 0.000 1.063 309 N CB 0.434 38.929 38.487 0.013 0.000 1.346 309 N HN 0.819 nan 8.380 nan 0.000 0.515 310 E N -0.559 119.647 120.200 0.011 0.000 2.256 310 E HA 0.586 4.936 4.350 -0.001 0.000 0.267 310 E C -0.215 176.390 176.600 0.009 0.000 0.892 310 E CA -0.885 55.520 56.400 0.008 0.000 0.775 310 E CB 2.182 31.884 29.700 0.004 0.000 1.207 310 E HN 0.516 nan 8.360 nan 0.000 0.420 311 G N 1.403 110.209 108.800 0.010 0.000 2.795 311 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.664 311 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.664 311 G C -0.857 174.053 174.900 0.018 0.000 1.381 311 G CA -0.909 44.197 45.100 0.011 0.000 0.853 311 G HN 0.436 nan 8.290 nan 0.000 0.545 312 R N 0.027 120.539 120.500 0.021 0.000 2.312 312 R HA 0.643 4.983 4.340 -0.001 0.000 0.311 312 R C 0.343 176.664 176.300 0.035 0.000 1.004 312 R CA 0.131 56.248 56.100 0.028 0.000 0.902 312 R CB 1.597 31.913 30.300 0.027 0.000 1.073 312 R HN 1.142 nan 8.270 nan 0.000 0.457 313 A N 2.913 125.760 122.820 0.045 0.000 2.350 313 A HA 0.368 4.688 4.320 -0.001 0.000 0.324 313 A C -0.652 176.972 177.584 0.068 0.000 1.118 313 A CA -0.705 51.368 52.037 0.061 0.000 0.783 313 A CB 1.112 20.153 19.000 0.068 0.000 1.236 313 A HN 0.708 nan 8.150 nan 0.000 0.457 314 E N 1.214 121.461 120.200 0.080 0.000 2.114 314 E HA 0.406 4.756 4.350 -0.001 0.000 0.266 314 E C -1.420 175.240 176.600 0.101 0.000 0.896 314 E CA -0.415 56.032 56.400 0.080 0.000 0.750 314 E CB 2.064 31.805 29.700 0.068 0.000 1.121 314 E HN 0.382 nan 8.360 nan 0.000 0.413 315 V N 3.581 123.555 119.914 0.099 0.000 2.495 315 V HA 0.295 4.414 4.120 -0.001 0.000 0.298 315 V C -0.905 175.256 176.094 0.112 0.000 1.031 315 V CA -0.435 61.935 62.300 0.118 0.000 0.871 315 V CB 1.643 33.539 31.823 0.123 0.000 0.988 315 V HN 0.622 nan 8.190 nan 0.000 0.432 316 E N 5.641 125.910 120.200 0.115 0.000 2.145 316 E HA 0.398 4.747 4.350 -0.001 0.000 0.262 316 E C -1.367 175.305 176.600 0.120 0.000 0.883 316 E CA -0.570 55.890 56.400 0.101 0.000 0.748 316 E CB 2.146 31.889 29.700 0.071 0.000 1.140 316 E HN 0.597 nan 8.360 nan 0.000 0.417 317 L N 4.517 125.838 121.223 0.163 0.000 2.345 317 L HA 0.307 4.647 4.340 -0.001 0.000 0.274 317 L C -1.019 176.001 176.870 0.250 0.000 0.999 317 L CA -0.684 54.290 54.840 0.223 0.000 0.849 317 L CB 1.338 43.566 42.059 0.283 0.000 1.220 317 L HN 0.220 nan 8.230 nan 0.000 0.422 318 V N 4.853 124.836 119.914 0.115 0.000 2.655 318 V HA 0.714 4.834 4.120 -0.001 0.000 0.300 318 V C 0.917 176.911 176.094 -0.166 0.000 1.044 318 V CA 0.763 63.039 62.300 -0.038 0.000 1.095 318 V CB 0.582 32.362 31.823 -0.073 0.000 0.952 318 V HN 0.969 nan 8.190 nan 0.000 0.485 319 G N 3.988 112.592 108.800 -0.327 0.000 2.559 319 G HA2 0.721 4.680 3.960 -0.001 0.000 0.291 319 G HA3 0.721 4.680 3.960 -0.001 0.000 0.291 319 G C -1.401 173.293 174.900 -0.344 0.000 1.424 319 G CA -0.429 44.248 45.100 -0.705 0.000 0.786 319 G HN 1.415 nan 8.290 nan 0.000 0.485 320 L N -2.228 118.810 121.223 -0.308 0.000 4.403 320 L HA 0.337 4.677 4.340 -0.001 0.000 0.245 320 L C -0.380 176.483 176.870 -0.011 0.000 1.066 320 L CA -0.788 53.996 54.840 -0.094 0.000 1.377 320 L CB 0.070 42.051 42.059 -0.130 0.000 1.961 320 L HN 0.564 nan 8.230 nan 0.000 0.701 321 E N 1.407 121.685 120.200 0.130 0.000 2.021 321 E HA 0.103 4.453 4.350 -0.001 0.000 0.191 321 E C 0.045 176.709 176.600 0.107 0.000 0.971 321 E CA 0.983 57.501 56.400 0.195 0.000 0.825 321 E CB 0.077 29.904 29.700 0.212 0.000 0.788 321 E HN 0.682 nan 8.360 nan 0.000 0.460 322 Q N 0.984 120.824 119.800 0.067 0.000 2.288 322 Q HA 0.145 4.485 4.340 -0.001 0.000 0.258 322 Q C -0.660 175.355 176.000 0.026 0.000 0.957 322 Q CA -0.187 55.639 55.803 0.039 0.000 0.919 322 Q CB 1.079 29.836 28.738 0.031 0.000 1.185 322 Q HN -0.015 nan 8.270 nan 0.000 0.408 323 Q N 2.181 121.992 119.800 0.019 0.000 3.254 323 Q HA 0.007 4.347 4.340 -0.001 0.000 0.315 323 Q C -0.488 175.516 176.000 0.007 0.000 1.405 323 Q CA 0.615 56.425 55.803 0.011 0.000 0.966 323 Q CB 0.082 28.825 28.738 0.008 0.000 1.706 323 Q HN 0.541 nan 8.270 nan 0.000 0.525 324 Q N -0.576 119.228 119.800 0.007 0.000 2.081 324 Q HA 0.130 4.470 4.340 -0.001 0.000 0.220 324 Q C -0.540 175.462 176.000 0.003 0.000 0.775 324 Q CA 0.124 55.930 55.803 0.005 0.000 0.983 324 Q CB 1.034 29.776 28.738 0.006 0.000 1.188 324 Q HN 0.457 nan 8.270 nan 0.000 0.458 325 Q N 0.899 120.701 119.800 0.003 0.000 2.263 325 Q HA 0.188 4.528 4.340 -0.001 0.000 0.337 325 Q C -0.377 175.620 176.000 -0.004 0.000 0.906 325 Q CA -0.369 55.435 55.803 0.001 0.000 1.124 325 Q CB 0.463 29.202 28.738 0.003 0.000 1.255 325 Q HN 0.072 nan 8.270 nan 0.000 0.435 326 Q N -0.057 119.740 119.800 -0.004 0.000 2.214 326 Q HA 0.554 4.893 4.340 -0.001 0.000 0.251 326 Q C 0.214 176.209 176.000 -0.008 0.000 0.936 326 Q CA -0.071 55.727 55.803 -0.007 0.000 0.894 326 Q CB 1.651 30.385 28.738 -0.008 0.000 1.252 326 Q HN 0.353 nan 8.270 nan 0.000 0.448 327 G N 0.801 109.594 108.800 -0.011 0.000 2.332 327 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.216 327 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.216 327 G C 0.122 175.013 174.900 -0.015 0.000 1.041 327 G CA -0.079 45.014 45.100 -0.012 0.000 0.836 327 G HN 0.878 nan 8.290 nan 0.000 0.530 328 L N -1.587 119.626 121.223 -0.017 0.000 3.782 328 L HA -0.410 3.930 4.340 -0.001 0.000 0.053 328 L C 2.475 179.331 176.870 -0.023 0.000 4.256 328 L CA 3.560 58.387 54.840 -0.021 0.000 0.725 328 L CB -1.234 40.812 42.059 -0.023 0.000 3.466 328 L HN 0.575 nan 8.230 nan 0.000 0.901 329 E N 0.123 120.310 120.200 -0.022 0.000 2.284 329 E HA -0.209 4.140 4.350 -0.001 0.000 0.200 329 E C 1.645 178.231 176.600 -0.022 0.000 1.008 329 E CA 1.475 57.861 56.400 -0.024 0.000 0.829 329 E CB -0.338 29.349 29.700 -0.021 0.000 0.744 329 E HN 0.557 nan 8.360 nan 0.000 0.491 330 S N 0.797 116.486 115.700 -0.018 0.000 2.534 330 S HA -0.216 4.254 4.470 -0.001 0.000 0.217 330 S C 0.954 175.544 174.600 -0.016 0.000 1.097 330 S CA 1.033 59.224 58.200 -0.014 0.000 1.288 330 S CB -0.279 62.915 63.200 -0.009 0.000 1.109 330 S HN 0.393 nan 8.310 nan 0.000 0.398 331 M N 3.490 123.082 119.600 -0.014 0.000 2.501 331 M HA 0.057 4.537 4.480 -0.001 0.000 0.363 331 M C 0.091 176.372 176.300 -0.033 0.000 1.708 331 M CA 0.218 55.509 55.300 -0.015 0.000 1.078 331 M CB 0.035 32.630 32.600 -0.008 0.000 2.107 331 M HN 0.460 nan 8.290 nan 0.000 0.466 332 Q N 4.648 124.426 119.800 -0.037 0.000 2.633 332 Q HA 0.594 4.934 4.340 -0.001 0.000 0.208 332 Q C -0.957 174.994 176.000 -0.081 0.000 1.010 332 Q CA -0.989 54.782 55.803 -0.054 0.000 0.982 332 Q CB 0.583 29.294 28.738 -0.045 0.000 1.334 332 Q HN 0.716 nan 8.270 nan 0.000 0.508 333 L N 0.849 122.015 121.223 -0.096 0.000 2.375 333 L HA 0.481 4.820 4.340 -0.001 0.000 0.271 333 L C 0.172 176.942 176.870 -0.168 0.000 1.107 333 L CA -0.680 54.076 54.840 -0.139 0.000 0.806 333 L CB 0.770 42.751 42.059 -0.129 0.000 1.146 333 L HN 0.492 nan 8.230 nan 0.000 0.447 334 R N 3.228 123.564 120.500 -0.273 0.000 2.510 334 R HA 0.273 4.613 4.340 -0.001 0.000 0.294 334 R C -1.083 174.800 176.300 -0.695 0.000 1.056 334 R CA -0.801 55.048 56.100 -0.418 0.000 0.918 334 R CB 1.281 31.320 30.300 -0.434 0.000 1.187 334 R HN 0.671 nan 8.270 nan 0.000 0.437 335 R N 3.949 124.166 120.500 -0.472 0.000 2.389 335 R HA 0.200 4.539 4.340 -0.001 0.000 0.295 335 R C -0.972 175.040 176.300 -0.481 0.000 1.075 335 R CA 0.047 55.904 56.100 -0.406 0.000 1.005 335 R CB 0.409 30.602 30.300 -0.177 0.000 0.987 335 R HN 0.502 nan 8.270 nan 0.000 0.452 336 Y N 3.525 123.843 120.300 0.031 0.000 2.721 336 Y HA 0.489 5.039 4.550 -0.001 0.000 0.328 336 Y C 0.194 176.123 175.900 0.049 0.000 1.003 336 Y CA -0.699 57.428 58.100 0.046 0.000 1.275 336 Y CB 1.355 39.857 38.460 0.069 0.000 1.097 336 Y HN 0.672 nan 8.280 nan 0.000 0.514 337 A N 2.066 124.967 122.820 0.136 0.000 2.330 337 A HA 1.022 5.341 4.320 -0.001 0.000 0.329 337 A C -0.477 177.168 177.584 0.102 0.000 1.135 337 A CA -0.115 51.985 52.037 0.106 0.000 0.817 337 A CB 1.310 20.347 19.000 0.062 0.000 1.269 337 A HN 0.949 nan 8.150 nan 0.000 0.469 338 A N -0.108 122.766 122.820 0.089 0.000 2.522 338 A HA 0.707 5.027 4.320 -0.001 0.000 0.291 338 A C -0.583 177.042 177.584 0.067 0.000 1.039 338 A CA 0.055 52.137 52.037 0.075 0.000 0.643 338 A CB 0.287 19.334 19.000 0.077 0.000 1.310 338 A HN 1.751 nan 8.150 nan 0.000 0.436 339 T N 0.565 115.153 114.554 0.056 0.000 2.809 339 T HA 0.602 4.952 4.350 -0.001 0.000 0.296 339 T C -0.340 174.388 174.700 0.047 0.000 1.015 339 T CA -0.596 61.535 62.100 0.051 0.000 0.954 339 T CB 0.673 69.568 68.868 0.044 0.000 0.950 339 T HN 0.540 nan 8.240 nan 0.000 0.450 340 L N 4.097 125.350 121.223 0.050 0.000 2.367 340 L HA 0.429 4.769 4.340 -0.001 0.000 0.275 340 L C 1.052 177.944 176.870 0.036 0.000 1.129 340 L CA 0.203 55.069 54.840 0.044 0.000 0.839 340 L CB 0.936 43.026 42.059 0.052 0.000 1.133 340 L HN 1.020 nan 8.230 nan 0.000 0.453 341 S N 2.875 118.593 115.700 0.030 0.000 2.753 341 S HA 0.438 4.908 4.470 -0.001 0.000 0.302 341 S C -0.260 174.353 174.600 0.022 0.000 1.104 341 S CA -0.996 57.219 58.200 0.025 0.000 0.968 341 S CB 1.205 64.418 63.200 0.022 0.000 1.278 341 S HN 0.506 nan 8.310 nan 0.000 0.549 342 E N 0.563 120.774 120.200 0.018 0.000 2.415 342 E HA 0.351 4.700 4.350 -0.001 0.000 0.260 342 E C 0.971 177.580 176.600 0.016 0.000 1.016 342 E CA 0.866 57.276 56.400 0.016 0.000 0.924 342 E CB 0.146 29.853 29.700 0.012 0.000 0.961 342 E HN 1.065 nan 8.360 nan 0.000 0.459 343 G N 4.096 112.906 108.800 0.016 0.000 2.217 343 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.246 343 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.246 343 G C -0.157 174.753 174.900 0.016 0.000 0.990 343 G CA 0.097 45.206 45.100 0.015 0.000 0.627 343 G HN 0.589 nan 8.290 nan 0.000 0.522 344 D N 0.601 121.013 120.400 0.020 0.000 2.341 344 D HA 0.573 5.213 4.640 -0.001 0.000 0.245 344 D C 0.668 176.981 176.300 0.023 0.000 1.106 344 D CA 0.140 54.152 54.000 0.021 0.000 0.905 344 D CB 1.296 42.111 40.800 0.024 0.000 1.202 344 D HN 0.308 nan 8.370 nan 0.000 0.426 345 I N 1.949 122.530 120.570 0.019 0.000 2.404 345 I HA 0.362 4.531 4.170 -0.001 0.000 0.293 345 I C -0.878 175.248 176.117 0.016 0.000 0.992 345 I CA -0.944 60.366 61.300 0.017 0.000 1.149 345 I CB 1.445 39.450 38.000 0.009 0.000 1.315 345 I HN 0.218 nan 8.210 nan 0.000 0.446 346 I N 7.082 127.664 120.570 0.021 0.000 2.608 346 I HA 0.454 4.623 4.170 -0.001 0.000 0.295 346 I C -0.761 175.359 176.117 0.006 0.000 1.049 346 I CA -1.081 60.231 61.300 0.019 0.000 1.063 346 I CB 2.204 40.230 38.000 0.043 0.000 1.248 346 I HN 0.112 nan 8.210 nan 0.000 0.424 347 V N 7.555 127.456 119.914 -0.022 0.000 2.384 347 V HA 0.417 4.536 4.120 -0.001 0.000 0.287 347 V C -0.299 175.753 176.094 -0.070 0.000 1.020 347 V CA -0.632 61.639 62.300 -0.047 0.000 0.850 347 V CB 1.419 33.197 31.823 -0.074 0.000 0.987 347 V HN 0.356 nan 8.190 nan 0.000 0.436 348 I N 7.420 127.954 120.570 -0.059 0.000 2.276 348 I HA 0.348 4.518 4.170 -0.001 0.000 0.290 348 I C -2.229 173.784 176.117 -0.174 0.000 1.109 348 I CA -3.341 57.912 61.300 -0.079 0.000 1.229 348 I CB 0.504 38.493 38.000 -0.019 0.000 1.452 348 I HN 0.363 nan 8.210 nan 0.000 0.497 349 P HA 0.015 nan 4.420 nan 0.000 0.266 349 P C 1.258 178.313 177.300 -0.407 0.000 1.195 349 P CA 0.204 62.956 63.100 -0.580 0.000 0.768 349 P CB 0.497 31.469 31.700 -1.214 0.000 0.838 350 S N 2.141 117.689 115.700 -0.254 0.000 2.422 350 S HA -0.280 4.190 4.470 -0.001 0.000 0.241 350 S C 1.445 176.031 174.600 -0.023 0.000 1.076 350 S CA 2.287 60.426 58.200 -0.102 0.000 1.066 350 S CB -1.270 61.896 63.200 -0.058 0.000 0.890 350 S HN 0.577 nan 8.310 nan 0.000 0.465 351 S N -0.844 114.865 115.700 0.016 0.000 2.549 351 S HA 0.424 4.894 4.470 -0.001 0.000 0.225 351 S C 0.167 174.842 174.600 0.126 0.000 1.039 351 S CA -0.763 57.469 58.200 0.053 0.000 0.942 351 S CB -0.300 62.838 63.200 -0.104 0.000 0.881 351 S HN 0.308 nan 8.310 nan 0.000 0.503 352 F N 4.154 124.054 119.950 -0.083 0.000 2.602 352 F HA 0.375 4.902 4.527 -0.001 0.000 0.367 352 F C -2.316 173.475 175.800 -0.015 0.000 1.126 352 F CA -2.560 55.413 58.000 -0.045 0.000 1.321 352 F CB -0.602 38.401 39.000 0.004 0.000 1.094 352 F HN 0.025 nan 8.300 nan 0.000 0.594 353 P HA 0.291 nan 4.420 nan 0.000 0.275 353 P C -0.720 176.618 177.300 0.063 0.000 1.227 353 P CA -0.041 63.115 63.100 0.094 0.000 0.781 353 P CB 1.680 33.418 31.700 0.064 0.000 0.906 354 V N 1.563 121.455 119.914 -0.036 0.000 3.012 354 V HA 0.791 4.910 4.120 -0.001 0.000 0.307 354 V C -1.642 174.473 176.094 0.035 0.000 1.166 354 V CA -0.789 61.511 62.300 -0.000 0.000 0.974 354 V CB 2.237 34.053 31.823 -0.012 0.000 1.040 354 V HN 0.687 nan 8.190 nan 0.000 0.428 355 A N 5.881 128.772 122.820 0.118 0.000 2.422 355 A HA 0.872 5.191 4.320 -0.001 0.000 0.302 355 A C -1.716 176.004 177.584 0.227 0.000 1.041 355 A CA -0.516 51.627 52.037 0.177 0.000 0.708 355 A CB 1.689 20.768 19.000 0.132 0.000 1.257 355 A HN 0.853 nan 8.150 nan 0.000 0.414 356 L N 2.486 123.914 121.223 0.342 0.000 2.319 356 L HA 0.451 4.791 4.340 -0.001 0.000 0.281 356 L C 0.006 177.030 176.870 0.256 0.000 1.005 356 L CA -0.492 54.536 54.840 0.313 0.000 0.828 356 L CB 1.771 44.068 42.059 0.396 0.000 1.227 356 L HN 0.714 nan 8.230 nan 0.000 0.415 357 K N 2.520 123.021 120.400 0.168 0.000 2.156 357 K HA 0.535 4.854 4.320 -0.001 0.000 0.271 357 K C -0.285 176.377 176.600 0.102 0.000 0.995 357 K CA -0.513 55.850 56.287 0.127 0.000 0.890 357 K CB 1.773 34.327 32.500 0.091 0.000 1.073 357 K HN 0.651 nan 8.250 nan 0.000 0.454 358 A N 3.345 126.215 122.820 0.084 0.000 2.437 358 A HA 0.288 4.608 4.320 -0.001 0.000 0.303 358 A C 0.892 178.504 177.584 0.046 0.000 1.324 358 A CA 0.084 52.153 52.037 0.054 0.000 0.983 358 A CB 0.202 19.222 19.000 0.034 0.000 1.142 358 A HN 0.871 nan 8.150 nan 0.000 0.541 359 A N 2.011 124.857 122.820 0.044 0.000 2.119 359 A HA 0.390 4.710 4.320 -0.001 0.000 0.217 359 A C 1.032 178.633 177.584 0.028 0.000 1.153 359 A CA 1.223 53.282 52.037 0.037 0.000 0.692 359 A CB -0.120 18.903 19.000 0.038 0.000 0.799 359 A HN 1.694 nan 8.150 nan 0.000 0.458 360 S N -0.635 115.079 115.700 0.023 0.000 2.697 360 S HA 0.286 4.755 4.470 -0.001 0.000 0.313 360 S C -1.946 172.658 174.600 0.008 0.000 0.954 360 S CA -0.829 57.381 58.200 0.016 0.000 0.831 360 S CB 0.173 63.382 63.200 0.015 0.000 1.030 360 S HN 0.203 nan 8.310 nan 0.000 0.466 361 D N 1.944 122.345 120.400 0.001 0.000 8.267 361 D HA -0.145 4.495 4.640 -0.001 0.000 0.138 361 D C -0.431 175.862 176.300 -0.011 0.000 1.262 361 D CA 1.208 55.203 54.000 -0.009 0.000 0.885 361 D CB -0.365 40.429 40.800 -0.010 0.000 1.723 361 D HN 0.508 nan 8.370 nan 0.000 0.984 362 L N 2.878 124.087 121.223 -0.023 0.000 2.334 362 L HA 0.610 4.950 4.340 -0.001 0.000 0.270 362 L C -0.286 176.564 176.870 -0.034 0.000 1.018 362 L CA -0.654 54.173 54.840 -0.022 0.000 0.811 362 L CB 1.888 43.936 42.059 -0.018 0.000 1.271 362 L HN 0.302 nan 8.230 nan 0.000 0.443 363 N N 3.402 122.092 118.700 -0.016 0.000 2.503 363 N HA 0.592 5.332 4.740 -0.001 0.000 0.287 363 N C -1.858 173.657 175.510 0.008 0.000 1.096 363 N CA -0.373 52.672 53.050 -0.007 0.000 0.936 363 N CB 1.198 39.685 38.487 0.001 0.000 1.570 363 N HN 0.536 nan 8.380 nan 0.000 0.504 364 M N 2.775 122.385 119.600 0.017 0.000 2.386 364 M HA 0.410 4.890 4.480 -0.001 0.000 0.293 364 M C -0.908 175.421 176.300 0.048 0.000 1.120 364 M CA -1.150 54.172 55.300 0.036 0.000 0.909 364 M CB 2.158 34.788 32.600 0.049 0.000 1.661 364 M HN 0.330 nan 8.290 nan 0.000 0.452 365 V N 0.007 119.949 119.914 0.046 0.000 2.472 365 V HA 1.003 5.122 4.120 -0.001 0.000 0.290 365 V C 0.163 176.292 176.094 0.058 0.000 1.037 365 V CA -0.500 61.830 62.300 0.050 0.000 0.908 365 V CB 1.222 33.065 31.823 0.033 0.000 0.985 365 V HN 0.980 nan 8.190 nan 0.000 0.454 366 G N 3.815 112.656 108.800 0.069 0.000 2.626 366 G HA2 0.699 4.659 3.960 -0.001 0.000 0.304 366 G HA3 0.699 4.659 3.960 -0.001 0.000 0.304 366 G C -1.183 173.750 174.900 0.056 0.000 1.385 366 G CA -0.626 44.517 45.100 0.072 0.000 0.957 366 G HN 0.657 nan 8.290 nan 0.000 0.504 367 I N 1.532 122.125 120.570 0.039 0.000 2.385 367 I HA 0.631 4.800 4.170 -0.001 0.000 0.294 367 I C 0.708 176.840 176.117 0.024 0.000 0.988 367 I CA -0.186 61.129 61.300 0.026 0.000 1.265 367 I CB 2.236 40.245 38.000 0.014 0.000 1.388 367 I HN 0.521 nan 8.210 nan 0.000 0.480 368 G N 5.475 114.287 108.800 0.021 0.000 2.737 368 G HA2 0.570 4.529 3.960 -0.001 0.000 0.290 368 G HA3 0.570 4.529 3.960 -0.001 0.000 0.290 368 G C -0.892 174.012 174.900 0.005 0.000 1.482 368 G CA -0.588 44.521 45.100 0.015 0.000 1.017 368 G HN 0.542 nan 8.290 nan 0.000 0.529 369 V N 0.798 120.709 119.914 -0.006 0.000 2.649 369 V HA 0.598 4.718 4.120 -0.001 0.000 0.292 369 V C 0.549 176.638 176.094 -0.009 0.000 1.055 369 V CA -0.817 61.477 62.300 -0.010 0.000 1.023 369 V CB 0.770 32.583 31.823 -0.017 0.000 0.992 369 V HN 0.943 nan 8.190 nan 0.000 0.480 370 N N 1.667 120.363 118.700 -0.006 0.000 2.643 370 N HA -0.112 4.628 4.740 -0.001 0.000 0.267 370 N C 0.390 175.902 175.510 0.003 0.000 1.158 370 N CA 0.778 53.826 53.050 -0.004 0.000 0.684 370 N CB -0.901 37.580 38.487 -0.009 0.000 0.879 370 N HN 1.192 nan 8.380 nan 0.000 0.553 371 A N 0.877 123.700 122.820 0.006 0.000 2.229 371 A HA 0.103 4.423 4.320 -0.001 0.000 0.211 371 A C 0.489 178.080 177.584 0.012 0.000 1.193 371 A CA 0.111 52.155 52.037 0.011 0.000 0.879 371 A CB 0.274 19.282 19.000 0.012 0.000 0.911 371 A HN 0.485 nan 8.150 nan 0.000 0.492 372 E N 1.091 121.296 120.200 0.008 0.000 2.417 372 E HA 0.107 4.456 4.350 -0.001 0.000 0.261 372 E C -0.322 176.285 176.600 0.012 0.000 1.000 372 E CA 0.402 56.807 56.400 0.009 0.000 0.919 372 E CB -0.009 29.695 29.700 0.006 0.000 0.955 372 E HN 0.539 nan 8.360 nan 0.000 0.455 373 N N 0.952 119.659 118.700 0.013 0.000 2.936 373 N HA -0.257 4.483 4.740 -0.001 0.000 0.236 373 N C -0.118 175.404 175.510 0.021 0.000 0.930 373 N CA 0.938 53.997 53.050 0.016 0.000 0.966 373 N CB -1.318 37.178 38.487 0.015 0.000 1.090 373 N HN 0.603 nan 8.380 nan 0.000 0.592 374 N N 1.062 119.775 118.700 0.022 0.000 2.492 374 N HA 0.260 5.000 4.740 -0.001 0.000 0.260 374 N C -0.657 174.868 175.510 0.024 0.000 1.215 374 N CA 0.369 53.435 53.050 0.027 0.000 0.923 374 N CB 0.651 39.154 38.487 0.026 0.000 1.092 374 N HN 0.226 nan 8.380 nan 0.000 0.448 375 E N 0.709 120.921 120.200 0.019 0.000 2.393 375 E HA 0.426 4.775 4.350 -0.001 0.000 0.273 375 E C -1.046 175.521 176.600 -0.055 0.000 0.918 375 E CA -0.840 55.561 56.400 0.001 0.000 0.773 375 E CB 1.516 31.217 29.700 0.002 0.000 1.275 375 E HN 0.508 nan 8.360 nan 0.000 0.451 376 R N 1.056 121.509 120.500 -0.080 0.000 2.598 376 R HA 0.531 4.870 4.340 -0.001 0.000 0.279 376 R C -0.732 175.375 176.300 -0.322 0.000 0.984 376 R CA -0.512 55.438 56.100 -0.250 0.000 0.999 376 R CB 1.149 31.300 30.300 -0.250 0.000 1.114 376 R HN 0.472 nan 8.270 nan 0.000 0.493 377 N N 2.337 120.680 118.700 -0.595 0.000 2.519 377 N HA 0.230 4.969 4.740 -0.001 0.000 0.291 377 N C -1.388 173.816 175.510 -0.509 0.000 1.107 377 N CA -0.576 52.222 53.050 -0.420 0.000 0.904 377 N CB 1.459 39.739 38.487 -0.344 0.000 1.500 377 N HN 0.160 nan 8.380 nan 0.000 0.510 378 F N 1.534 121.404 119.950 -0.133 0.000 2.467 378 F HA 0.165 4.691 4.527 -0.000 0.000 0.362 378 F C 1.359 177.117 175.800 -0.070 0.000 1.090 378 F CA -0.696 57.238 58.000 -0.110 0.000 1.202 378 F CB 0.848 39.770 39.000 -0.130 0.000 1.113 378 F HN 0.447 nan 8.300 nan 0.000 0.541 379 L N 2.937 124.228 121.223 0.114 0.000 2.492 379 L HA 0.208 4.548 4.340 -0.001 0.000 0.223 379 L C 1.081 177.989 176.870 0.064 0.000 1.132 379 L CA 0.408 55.301 54.840 0.090 0.000 0.850 379 L CB -1.701 40.417 42.059 0.099 0.000 0.966 379 L HN 0.692 nan 8.230 nan 0.000 0.454 380 A N -2.371 120.500 122.820 0.085 0.000 2.985 380 A HA 0.838 5.158 4.320 -0.001 0.000 0.248 380 A C 0.670 178.235 177.584 -0.031 0.000 1.195 380 A CA -0.007 52.039 52.037 0.015 0.000 0.798 380 A CB 0.057 19.064 19.000 0.013 0.000 1.376 380 A HN 0.293 nan 8.150 nan 0.000 0.574 381 G N -1.434 107.313 108.800 -0.089 0.000 2.539 381 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.256 381 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.256 381 G C 0.415 175.265 174.900 -0.083 0.000 1.233 381 G CA 0.861 45.867 45.100 -0.156 0.000 0.936 381 G HN 1.652 nan 8.290 nan 0.000 0.571 382 H N -0.113 118.816 119.070 -0.236 0.000 3.678 382 H HA 0.205 4.760 4.556 -0.000 0.000 0.246 382 H C 0.666 175.884 175.328 -0.183 0.000 1.016 382 H CA 0.900 56.839 56.048 -0.181 0.000 1.104 382 H CB 0.624 30.277 29.762 -0.182 0.000 1.449 382 H HN 0.355 nan 8.280 nan 0.000 0.606 383 K N 1.924 122.221 120.400 -0.171 0.000 2.138 383 K HA 0.129 4.449 4.320 -0.001 0.000 0.263 383 K C -0.050 176.561 176.600 0.018 0.000 0.965 383 K CA -0.148 56.054 56.287 -0.143 0.000 0.868 383 K CB 0.626 32.932 32.500 -0.323 0.000 1.083 383 K HN 0.275 nan 8.250 nan 0.000 0.443 384 E N 0.671 120.943 120.200 0.120 0.000 2.325 384 E HA -0.326 4.024 4.350 -0.001 0.000 0.232 384 E C -0.398 176.303 176.600 0.168 0.000 1.276 384 E CA 0.455 56.963 56.400 0.180 0.000 0.717 384 E CB -1.221 28.647 29.700 0.280 0.000 1.192 384 E HN 0.460 nan 8.360 nan 0.000 0.380 385 N N 1.062 119.809 118.700 0.078 0.000 2.411 385 N HA 0.069 4.809 4.740 -0.001 0.000 0.259 385 N C 0.737 176.266 175.510 0.032 0.000 1.103 385 N CA 0.190 53.270 53.050 0.050 0.000 0.954 385 N CB 1.739 40.203 38.487 -0.038 0.000 1.085 385 N HN 0.081 nan 8.380 nan 0.000 0.485 386 V N 5.702 125.643 119.914 0.045 0.000 2.229 386 V HA -0.208 3.912 4.120 -0.001 0.000 0.243 386 V C 2.016 178.140 176.094 0.050 0.000 1.042 386 V CA 1.520 63.849 62.300 0.048 0.000 1.000 386 V CB -0.370 31.490 31.823 0.062 0.000 0.637 386 V HN 0.760 nan 8.190 nan 0.000 0.446 387 I N -0.126 120.484 120.570 0.066 0.000 2.848 387 I HA -0.302 3.867 4.170 -0.001 0.000 0.271 387 I C 2.328 178.462 176.117 0.028 0.000 1.248 387 I CA 1.441 62.790 61.300 0.081 0.000 1.442 387 I CB -0.674 37.378 38.000 0.086 0.000 1.110 387 I HN 0.234 nan 8.210 nan 0.000 0.479 388 R N 0.649 121.145 120.500 -0.008 0.000 2.300 388 R HA 0.058 4.398 4.340 -0.001 0.000 0.199 388 R C 1.040 177.332 176.300 -0.013 0.000 0.920 388 R CA 0.360 56.434 56.100 -0.042 0.000 1.046 388 R CB 0.280 30.520 30.300 -0.101 0.000 0.984 388 R HN 0.491 nan 8.270 nan 0.000 0.493 389 Q N 0.340 120.150 119.800 0.016 0.000 2.135 389 Q HA 0.231 4.571 4.340 -0.001 0.000 0.231 389 Q C -0.265 175.756 176.000 0.036 0.000 0.817 389 Q CA 0.023 55.839 55.803 0.022 0.000 1.073 389 Q CB 1.106 29.857 28.738 0.021 0.000 1.176 389 Q HN 0.238 nan 8.270 nan 0.000 0.478 390 I N 3.168 123.770 120.570 0.054 0.000 2.304 390 I HA 0.305 4.475 4.170 -0.001 0.000 0.291 390 I C -2.261 173.893 176.117 0.062 0.000 1.018 390 I CA -1.975 59.367 61.300 0.069 0.000 1.260 390 I CB 0.680 38.754 38.000 0.123 0.000 1.390 390 I HN -0.261 nan 8.210 nan 0.000 0.475 391 P HA 0.192 nan 4.420 nan 0.000 0.270 391 P C 0.826 178.152 177.300 0.044 0.000 1.223 391 P CA -0.395 62.727 63.100 0.036 0.000 0.785 391 P CB 0.659 32.373 31.700 0.023 0.000 0.923 392 R N 1.144 121.665 120.500 0.035 0.000 2.168 392 R HA -0.229 4.110 4.340 -0.001 0.000 0.242 392 R C 1.643 177.966 176.300 0.039 0.000 1.123 392 R CA 1.768 57.889 56.100 0.036 0.000 0.928 392 R CB -0.743 29.571 30.300 0.023 0.000 0.873 392 R HN 0.607 nan 8.270 nan 0.000 0.434 393 Q N 0.671 120.486 119.800 0.025 0.000 2.415 393 Q HA -0.002 4.338 4.340 -0.001 0.000 0.206 393 Q C 1.856 177.863 176.000 0.012 0.000 0.946 393 Q CA 0.413 56.227 55.803 0.019 0.000 0.951 393 Q CB 0.508 29.253 28.738 0.012 0.000 1.026 393 Q HN 0.268 nan 8.270 nan 0.000 0.510 394 V N -1.187 118.739 119.914 0.019 0.000 2.403 394 V HA -0.128 3.992 4.120 -0.001 0.000 0.239 394 V C 2.162 178.259 176.094 0.006 0.000 1.041 394 V CA 1.327 63.629 62.300 0.005 0.000 1.051 394 V CB -0.990 30.840 31.823 0.011 0.000 0.704 394 V HN 0.200 nan 8.190 nan 0.000 0.472 395 S N 0.916 116.663 115.700 0.080 0.000 2.392 395 S HA -0.369 4.101 4.470 -0.001 0.000 0.225 395 S C 1.802 176.500 174.600 0.163 0.000 1.041 395 S CA 1.965 60.292 58.200 0.211 0.000 1.100 395 S CB -0.935 62.435 63.200 0.284 0.000 1.029 395 S HN 0.576 nan 8.310 nan 0.000 0.424 396 D N 1.238 121.711 120.400 0.121 0.000 2.286 396 D HA -0.137 4.502 4.640 -0.001 0.000 0.195 396 D C 1.615 177.938 176.300 0.040 0.000 1.012 396 D CA 1.081 55.132 54.000 0.084 0.000 0.901 396 D CB -0.274 40.558 40.800 0.053 0.000 0.903 396 D HN 0.396 nan 8.370 nan 0.000 0.451 397 L N -0.631 120.588 121.223 -0.006 0.000 2.298 397 L HA -0.001 4.339 4.340 -0.001 0.000 0.209 397 L C 2.459 179.263 176.870 -0.110 0.000 1.084 397 L CA 0.733 55.547 54.840 -0.044 0.000 0.816 397 L CB -0.092 41.939 42.059 -0.047 0.000 0.967 397 L HN -0.092 nan 8.230 nan 0.000 0.460 398 T N -0.677 113.753 114.554 -0.207 0.000 2.857 398 T HA -0.009 4.341 4.350 -0.001 0.000 0.266 398 T C 0.213 174.535 174.700 -0.631 0.000 1.048 398 T CA 0.963 62.770 62.100 -0.489 0.000 1.139 398 T CB -0.170 68.224 68.868 -0.790 0.000 0.874 398 T HN -0.107 nan 8.240 nan 0.000 0.455 399 F N 1.718 121.663 119.950 -0.008 0.000 2.508 399 F HA 0.488 5.015 4.527 -0.000 0.000 0.325 399 F C -2.497 173.298 175.800 -0.009 0.000 1.090 399 F CA -3.396 54.599 58.000 -0.009 0.000 0.945 399 F CB 0.916 39.911 39.000 -0.009 0.000 1.156 399 F HN -0.226 nan 8.300 nan 0.000 0.463 400 P HA 0.328 nan 4.420 nan 0.000 0.268 400 P C 0.014 177.378 177.300 0.106 0.000 1.204 400 P CA 0.177 63.341 63.100 0.108 0.000 0.768 400 P CB 0.528 32.276 31.700 0.080 0.000 0.842 401 G N 1.375 110.217 108.800 0.069 0.000 2.692 401 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.686 401 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.686 401 G C -0.156 174.781 174.900 0.061 0.000 1.243 401 G CA -0.397 44.732 45.100 0.049 0.000 0.782 401 G HN 0.624 nan 8.290 nan 0.000 0.625 402 S N 0.066 115.787 115.700 0.036 0.000 2.560 402 S HA 0.406 4.876 4.470 -0.001 0.000 0.276 402 S C 2.071 176.695 174.600 0.040 0.000 1.350 402 S CA 1.147 59.366 58.200 0.032 0.000 1.024 402 S CB 0.463 63.672 63.200 0.016 0.000 0.864 402 S HN 2.096 nan 8.310 nan 0.000 0.536 403 G N 2.177 111.001 108.800 0.040 0.000 2.480 403 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 403 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 403 G C 1.178 176.089 174.900 0.018 0.000 1.200 403 G CA 1.101 46.226 45.100 0.043 0.000 0.782 403 G HN 0.953 nan 8.290 nan 0.000 0.554 404 E N 0.395 120.601 120.200 0.010 0.000 2.118 404 E HA -0.164 4.186 4.350 -0.001 0.000 0.195 404 E C 2.064 178.657 176.600 -0.012 0.000 0.992 404 E CA 1.396 57.795 56.400 -0.002 0.000 0.804 404 E CB -0.329 29.371 29.700 -0.000 0.000 0.741 404 E HN 0.606 nan 8.360 nan 0.000 0.458 405 E N 0.774 120.969 120.200 -0.008 0.000 2.001 405 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 405 E C 2.242 178.813 176.600 -0.047 0.000 1.002 405 E CA 1.655 58.043 56.400 -0.020 0.000 0.819 405 E CB -0.003 29.692 29.700 -0.008 0.000 0.769 405 E HN 0.140 nan 8.360 nan 0.000 0.454 406 V N 1.240 121.119 119.914 -0.058 0.000 2.278 406 V HA -0.339 3.781 4.120 -0.001 0.000 0.251 406 V C 2.359 178.380 176.094 -0.122 0.000 1.062 406 V CA 2.392 64.609 62.300 -0.137 0.000 1.038 406 V CB -0.676 31.084 31.823 -0.104 0.000 0.646 406 V HN 0.410 nan 8.190 nan 0.000 0.447 407 E N -0.383 119.778 120.200 -0.065 0.000 2.333 407 E HA -0.271 4.079 4.350 -0.001 0.000 0.200 407 E C 1.960 178.524 176.600 -0.061 0.000 1.010 407 E CA 1.832 58.199 56.400 -0.054 0.000 0.841 407 E CB -0.005 29.680 29.700 -0.025 0.000 0.757 407 E HN 0.776 nan 8.360 nan 0.000 0.508 408 E N -0.555 119.610 120.200 -0.059 0.000 2.206 408 E HA 0.018 4.368 4.350 -0.001 0.000 0.195 408 E C 1.808 178.372 176.600 -0.060 0.000 0.935 408 E CA 0.135 56.506 56.400 -0.049 0.000 0.875 408 E CB -0.068 29.614 29.700 -0.030 0.000 0.841 408 E HN 0.145 nan 8.360 nan 0.000 0.477 409 L N 1.231 122.408 121.223 -0.078 0.000 2.456 409 L HA -0.176 4.164 4.340 -0.001 0.000 0.225 409 L C 1.454 178.268 176.870 -0.093 0.000 1.142 409 L CA 1.211 55.999 54.840 -0.086 0.000 0.796 409 L CB 0.033 42.023 42.059 -0.115 0.000 0.920 409 L HN 0.134 nan 8.230 nan 0.000 0.446 410 L N -2.104 119.056 121.223 -0.104 0.000 2.590 410 L HA 0.129 4.469 4.340 -0.001 0.000 0.227 410 L C 1.850 178.651 176.870 -0.115 0.000 1.099 410 L CA -0.231 54.534 54.840 -0.125 0.000 0.872 410 L CB -0.171 41.793 42.059 -0.159 0.000 1.088 410 L HN 0.066 nan 8.230 nan 0.000 0.479 411 E N 0.115 120.283 120.200 -0.053 0.000 2.250 411 E HA 0.001 4.351 4.350 -0.001 0.000 0.192 411 E C 1.537 178.186 176.600 0.082 0.000 0.986 411 E CA 0.324 56.743 56.400 0.032 0.000 0.849 411 E CB -0.223 29.493 29.700 0.027 0.000 0.797 411 E HN 0.399 nan 8.360 nan 0.000 0.482 412 N N 1.202 119.916 118.700 0.025 0.000 2.334 412 N HA -0.137 4.602 4.740 -0.001 0.000 0.187 412 N C 0.569 176.089 175.510 0.016 0.000 1.016 412 N CA 0.717 53.775 53.050 0.012 0.000 0.879 412 N CB 0.097 38.579 38.487 -0.008 0.000 0.965 412 N HN 0.112 nan 8.380 nan 0.000 0.438 413 Q N 1.249 121.082 119.800 0.055 0.000 2.421 413 Q HA 0.136 4.476 4.340 -0.001 0.000 0.242 413 Q C -0.043 175.961 176.000 0.007 0.000 1.024 413 Q CA -0.269 55.547 55.803 0.023 0.000 0.891 413 Q CB 1.266 30.005 28.738 0.001 0.000 1.222 413 Q HN -0.184 nan 8.270 nan 0.000 0.483 414 K N 1.804 122.152 120.400 -0.087 0.000 2.611 414 K HA 0.059 4.379 4.320 -0.001 0.000 0.193 414 K C -0.216 176.225 176.600 -0.264 0.000 1.026 414 K CA 0.322 56.476 56.287 -0.221 0.000 1.063 414 K CB 0.215 32.627 32.500 -0.148 0.000 0.839 414 K HN 0.473 nan 8.250 nan 0.000 0.505 415 E N -2.357 117.732 120.200 -0.185 0.000 2.416 415 E HA 0.334 4.683 4.350 -0.001 0.000 0.273 415 E C 0.079 176.538 176.600 -0.235 0.000 0.935 415 E CA -0.335 55.949 56.400 -0.195 0.000 0.784 415 E CB 1.804 31.427 29.700 -0.128 0.000 1.301 415 E HN -0.142 nan 8.360 nan 0.000 0.454 416 S N 0.084 115.549 115.700 -0.390 0.000 2.398 416 S HA 0.011 4.481 4.470 -0.001 0.000 0.220 416 S C 0.855 174.859 174.600 -0.994 0.000 1.046 416 S CA 0.673 58.417 58.200 -0.759 0.000 0.953 416 S CB 0.050 62.657 63.200 -0.988 0.000 0.856 416 S HN 0.544 nan 8.310 nan 0.000 0.506 417 Y N -1.154 118.835 120.300 -0.517 0.000 2.652 417 Y HA 0.509 5.058 4.550 -0.001 0.000 0.274 417 Y C -0.063 175.374 175.900 -0.772 0.000 1.148 417 Y CA -1.008 56.502 58.100 -0.984 0.000 1.219 417 Y CB 0.231 37.761 38.460 -1.550 0.000 1.337 417 Y HN 0.030 nan 8.280 nan 0.000 0.490 418 F N 1.132 121.103 119.950 0.034 0.000 2.469 418 F HA 0.596 5.122 4.527 -0.001 0.000 0.332 418 F C 0.376 176.074 175.800 -0.171 0.000 1.103 418 F CA -1.725 56.298 58.000 0.038 0.000 0.979 418 F CB 1.535 40.599 39.000 0.108 0.000 1.137 418 F HN -0.174 nan 8.300 nan 0.000 0.463 419 V N -1.798 118.050 119.914 -0.110 0.000 4.781 419 V HA 0.615 4.734 4.120 -0.001 0.000 0.288 419 V C -1.165 174.531 176.094 -0.662 0.000 1.442 419 V CA -0.639 61.405 62.300 -0.426 0.000 0.846 419 V CB 1.383 33.055 31.823 -0.251 0.000 1.330 419 V HN 0.569 nan 8.190 nan 0.000 0.450 420 D N 0.533 120.670 120.400 -0.439 0.000 2.414 420 D HA 0.433 5.073 4.640 -0.001 0.000 0.232 420 D C 0.479 176.712 176.300 -0.111 0.000 1.070 420 D CA 0.054 53.880 54.000 -0.290 0.000 0.839 420 D CB 1.432 42.128 40.800 -0.173 0.000 1.079 420 D HN 0.950 nan 8.370 nan 0.000 0.521 421 G N 3.787 112.557 108.800 -0.050 0.000 3.414 421 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.258 421 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.258 421 G C 0.650 175.555 174.900 0.009 0.000 1.348 421 G CA -0.179 44.920 45.100 -0.002 0.000 1.319 421 G HN 0.461 nan 8.290 nan 0.000 0.555 422 Q N 1.013 120.814 119.800 0.002 0.000 2.354 422 Q HA 0.319 4.658 4.340 -0.001 0.000 0.244 422 Q C -2.113 173.892 176.000 0.007 0.000 0.969 422 Q CA -1.118 54.692 55.803 0.011 0.000 0.885 422 Q CB 1.345 30.091 28.738 0.013 0.000 1.241 422 Q HN 0.093 nan 8.270 nan 0.000 0.461 423 P HA 0.397 nan 4.420 nan 0.000 0.297 423 P C -0.725 176.578 177.300 0.005 0.000 1.303 423 P CA -0.521 62.584 63.100 0.009 0.000 0.753 423 P CB 0.838 32.545 31.700 0.012 0.000 1.281 424 R N 0.000 120.503 120.500 0.005 0.000 2.786 424 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 424 R CA 0.000 56.102 56.100 0.003 0.000 0.921 424 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 424 R HN 0.000 nan 8.270 nan 0.000 0.535