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 1t6x_1_B DATA FIRST_RESID 302 DATA SEQUENCE VVSIGVFDGV HIGHQKVLRT MKEIAFFRKD DSLIYTISYP PEYFLPDFPG DATA SEQUENCE LLMTVESRVE MLSRYARTVV LDFFRIKDLT PEGFVERYLS GVSAVVVGRD DATA SEQUENCE FRFGKNASGN ASFLRKKGVE VYEIEDVVVQ GKRVSSSLIR NLVQEGRVEE DATA SEQUENCE IPAYLGRYFE IEGIVHXXXX XXXXXXFPTA NIDRGNEKLV DLKRGVYLVR DATA SEQUENCE VHLPDGKKKF GVMNVGFXXX XXXXXNVKYE VYILDFEGDL YGQRLKLEVL DATA SEQUENCE KFMRDEKKFD SIEELKAAID QDVKSARNMI DDIINSKF 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 302 V HA 0.000 nan 4.120 nan 0.000 0.244 302 V C 0.000 176.099 176.094 0.009 0.000 1.182 302 V CA 0.000 62.327 62.300 0.046 0.000 1.235 302 V CB 0.000 31.871 31.823 0.081 0.000 1.184 303 V N 4.846 124.768 119.914 0.013 0.000 2.628 303 V HA 0.837 4.954 4.120 -0.004 0.000 0.306 303 V C 0.182 176.278 176.094 0.003 0.000 1.045 303 V CA 0.120 62.405 62.300 -0.026 0.000 0.905 303 V CB 1.972 33.798 31.823 0.004 0.000 0.997 303 V HN 1.120 nan 8.190 nan 0.000 0.436 304 S N 4.719 120.414 115.700 -0.010 0.000 2.532 304 S HA 0.843 5.311 4.470 -0.004 0.000 0.301 304 S C -1.016 173.673 174.600 0.149 0.000 1.083 304 S CA -0.520 57.712 58.200 0.052 0.000 1.025 304 S CB 0.954 64.167 63.200 0.021 0.000 1.056 304 S HN 0.529 nan 8.310 nan 0.000 0.494 305 I N 2.695 123.335 120.570 0.116 0.000 2.619 305 I HA 0.753 4.920 4.170 -0.004 0.000 0.292 305 I C 0.313 176.346 176.117 -0.139 0.000 1.100 305 I CA -0.581 60.780 61.300 0.102 0.000 1.043 305 I CB 2.251 40.230 38.000 -0.036 0.000 1.239 305 I HN 0.918 nan 8.210 nan 0.000 0.420 306 G N 3.078 111.721 108.800 -0.262 0.000 2.313 306 G HA2 0.326 4.283 3.960 -0.004 0.000 0.296 306 G HA3 0.326 4.283 3.960 -0.004 0.000 0.296 306 G C -0.277 174.170 174.900 -0.755 0.000 1.356 306 G CA -0.507 44.134 45.100 -0.765 0.000 0.833 306 G HN 0.271 nan 8.290 nan 0.000 0.552 307 V N -0.497 119.035 119.914 -0.636 0.000 2.331 307 V HA 0.184 4.301 4.120 -0.004 0.000 0.242 307 V C 1.573 177.459 176.094 -0.347 0.000 1.034 307 V CA 1.968 64.060 62.300 -0.348 0.000 1.027 307 V CB -1.198 30.501 31.823 -0.208 0.000 0.667 307 V HN 1.109 nan 8.190 nan 0.000 0.457 308 F N 0.160 119.812 119.950 -0.497 0.000 3.058 308 F HA -0.162 4.363 4.527 -0.004 0.000 0.295 308 F C 0.275 175.642 175.800 -0.721 0.000 0.875 308 F CA 0.375 57.644 58.000 -1.218 0.000 1.150 308 F CB -2.369 36.209 39.000 -0.703 0.000 1.175 308 F HN 0.293 nan 8.300 nan 0.000 0.599 309 D N 0.741 121.015 120.400 -0.210 0.000 2.412 309 D HA 0.410 5.048 4.640 -0.004 0.000 0.257 309 D C 1.293 177.654 176.300 0.102 0.000 1.217 309 D CA 1.976 55.980 54.000 0.007 0.000 0.897 309 D CB 0.536 41.398 40.800 0.103 0.000 1.132 309 D HN 0.669 nan 8.370 nan 0.000 0.493 310 G N 2.536 111.396 108.800 0.100 0.000 2.241 310 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.244 310 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.244 310 G C 0.731 175.743 174.900 0.187 0.000 0.998 310 G CA -0.072 45.128 45.100 0.167 0.000 0.621 310 G HN 1.394 nan 8.290 nan 0.000 0.519 311 V N 2.106 122.131 119.914 0.187 0.000 5.726 311 V HA -0.259 3.858 4.120 -0.004 0.000 0.260 311 V C 1.235 177.513 176.094 0.305 0.000 0.657 311 V CA 1.990 64.428 62.300 0.232 0.000 0.584 311 V CB -2.592 29.283 31.823 0.087 0.000 0.241 311 V HN 1.314 nan 8.190 nan 0.000 0.652 312 H N 0.991 120.281 119.070 0.366 0.000 2.430 312 H HA 0.486 5.039 4.556 -0.005 0.000 0.359 312 H C 1.778 177.132 175.328 0.042 0.000 1.672 312 H CA -0.387 55.726 56.048 0.109 0.000 1.445 312 H CB 1.072 30.836 29.762 0.003 0.000 1.642 312 H HN 0.386 nan 8.280 nan 0.000 0.593 313 I N -1.791 118.902 120.570 0.205 0.000 2.493 313 I HA -0.011 4.156 4.170 -0.004 0.000 0.254 313 I C 2.089 178.272 176.117 0.109 0.000 1.160 313 I CA 1.366 62.732 61.300 0.111 0.000 1.445 313 I CB -0.617 37.397 38.000 0.024 0.000 1.086 313 I HN 0.667 nan 8.210 nan 0.000 0.433 314 G N 0.834 109.678 108.800 0.073 0.000 2.414 314 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.215 314 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.215 314 G C 1.299 176.337 174.900 0.230 0.000 1.188 314 G CA 1.201 46.339 45.100 0.063 0.000 0.783 314 G HN 0.569 nan 8.290 nan 0.000 0.537 315 H N 0.028 119.381 119.070 0.472 0.000 2.319 315 H HA -0.107 4.447 4.556 -0.005 0.000 0.297 315 H C 2.854 178.190 175.328 0.012 0.000 1.097 315 H CA 1.614 57.790 56.048 0.213 0.000 1.285 315 H CB 0.023 29.834 29.762 0.081 0.000 1.368 315 H HN 0.364 nan 8.280 nan 0.000 0.495 316 Q N 0.413 120.286 119.800 0.121 0.000 2.170 316 Q HA -0.164 4.173 4.340 -0.004 0.000 0.203 316 Q C 2.214 178.195 176.000 -0.032 0.000 0.976 316 Q CA 1.153 56.930 55.803 -0.044 0.000 0.858 316 Q CB 0.059 28.844 28.738 0.078 0.000 0.907 316 Q HN 0.391 nan 8.270 nan 0.000 0.433 317 K N 0.186 120.606 120.400 0.034 0.000 2.057 317 K HA -0.120 4.197 4.320 -0.004 0.000 0.206 317 K C 1.928 178.534 176.600 0.010 0.000 1.050 317 K CA 0.924 57.223 56.287 0.020 0.000 0.935 317 K CB 0.098 32.616 32.500 0.030 0.000 0.715 317 K HN 0.016 nan 8.250 nan 0.000 0.439 318 V N 2.083 122.026 119.914 0.049 0.000 2.233 318 V HA -0.303 3.814 4.120 -0.004 0.000 0.247 318 V C 2.368 178.438 176.094 -0.039 0.000 1.050 318 V CA 1.879 64.216 62.300 0.061 0.000 1.010 318 V CB -0.438 31.516 31.823 0.219 0.000 0.637 318 V HN 0.329 nan 8.190 nan 0.000 0.444 319 L N -0.677 120.436 121.223 -0.183 0.000 2.012 319 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 319 L C 2.765 179.540 176.870 -0.159 0.000 1.073 319 L CA 1.856 56.496 54.840 -0.334 0.000 0.748 319 L CB -0.717 40.822 42.059 -0.866 0.000 0.891 319 L HN 0.232 nan 8.230 nan 0.000 0.431 320 R N -0.636 119.808 120.500 -0.092 0.000 2.096 320 R HA -0.115 4.223 4.340 -0.004 0.000 0.235 320 R C 2.324 178.622 176.300 -0.002 0.000 1.127 320 R CA 1.771 57.881 56.100 0.017 0.000 0.968 320 R CB -0.616 29.707 30.300 0.040 0.000 0.861 320 R HN 0.377 nan 8.270 nan 0.000 0.440 321 T N 1.671 116.211 114.554 -0.024 0.000 2.684 321 T HA -0.219 4.129 4.350 -0.004 0.000 0.267 321 T C 1.729 176.419 174.700 -0.016 0.000 1.036 321 T CA 1.574 63.652 62.100 -0.037 0.000 1.148 321 T CB -0.172 68.669 68.868 -0.044 0.000 0.863 321 T HN 0.277 nan 8.240 nan 0.000 0.436 322 M N 0.968 120.567 119.600 -0.002 0.000 2.082 322 M HA -0.190 4.288 4.480 -0.004 0.000 0.258 322 M C 1.997 178.325 176.300 0.046 0.000 1.069 322 M CA 1.781 57.094 55.300 0.022 0.000 1.102 322 M CB -0.202 32.395 32.600 -0.005 0.000 1.336 322 M HN 0.042 nan 8.290 nan 0.000 0.404 323 K N -0.046 120.383 120.400 0.047 0.000 2.147 323 K HA -0.130 4.187 4.320 -0.004 0.000 0.205 323 K C 1.807 178.477 176.600 0.117 0.000 1.049 323 K CA 1.127 57.464 56.287 0.083 0.000 0.936 323 K CB -0.377 32.173 32.500 0.084 0.000 0.722 323 K HN 0.469 nan 8.250 nan 0.000 0.446 324 E N 1.038 121.284 120.200 0.078 0.000 2.072 324 E HA -0.077 4.271 4.350 -0.004 0.000 0.191 324 E C 2.186 178.893 176.600 0.179 0.000 0.985 324 E CA 0.767 57.229 56.400 0.103 0.000 0.801 324 E CB -0.250 29.457 29.700 0.012 0.000 0.750 324 E HN 0.311 nan 8.360 nan 0.000 0.452 325 I N 1.159 121.793 120.570 0.107 0.000 2.226 325 I HA -0.253 3.915 4.170 -0.004 0.000 0.245 325 I C 2.463 178.707 176.117 0.211 0.000 1.100 325 I CA 1.103 62.493 61.300 0.149 0.000 1.374 325 I CB -0.328 37.733 38.000 0.102 0.000 1.057 325 I HN -0.009 nan 8.210 nan 0.000 0.413 326 A N 0.606 123.525 122.820 0.165 0.000 1.908 326 A HA -0.268 4.049 4.320 -0.004 0.000 0.218 326 A C 2.253 179.932 177.584 0.159 0.000 1.181 326 A CA 1.597 53.716 52.037 0.136 0.000 0.627 326 A CB -1.002 18.062 19.000 0.108 0.000 0.818 326 A HN 0.456 nan 8.150 nan 0.000 0.445 327 F N -0.762 119.236 119.950 0.080 0.000 2.102 327 F HA -0.133 4.391 4.527 -0.004 0.000 0.298 327 F C 1.913 177.776 175.800 0.103 0.000 1.105 327 F CA 1.828 59.873 58.000 0.074 0.000 1.239 327 F CB -0.481 38.562 39.000 0.072 0.000 0.991 327 F HN 0.271 nan 8.300 nan 0.000 0.474 328 F N 1.557 121.565 119.950 0.097 0.000 2.120 328 F HA -0.178 4.346 4.527 -0.005 0.000 0.300 328 F C 2.262 178.012 175.800 -0.083 0.000 1.095 328 F CA 1.886 59.887 58.000 0.002 0.000 1.249 328 F CB -0.410 38.629 39.000 0.065 0.000 0.995 328 F HN -0.113 nan 8.300 nan 0.000 0.480 329 R N 0.200 120.700 120.500 0.000 0.000 2.317 329 R HA 0.028 4.366 4.340 -0.004 0.000 0.208 329 R C 0.114 176.334 176.300 -0.133 0.000 0.914 329 R CA 0.110 56.158 56.100 -0.086 0.000 1.060 329 R CB 0.026 30.357 30.300 0.051 0.000 1.015 329 R HN -0.031 nan 8.270 nan 0.000 0.498 330 K N 1.552 121.841 120.400 -0.185 0.000 3.096 330 K HA -0.191 4.127 4.320 -0.004 0.000 0.266 330 K C -0.572 175.978 176.600 -0.083 0.000 1.043 330 K CA 0.958 57.140 56.287 -0.175 0.000 0.758 330 K CB -1.359 31.027 32.500 -0.190 0.000 1.260 330 K HN 0.331 nan 8.250 nan 0.000 0.481 331 D N -0.140 120.238 120.400 -0.038 0.000 2.525 331 D HA 0.389 5.026 4.640 -0.004 0.000 0.249 331 D C -0.476 175.830 176.300 0.009 0.000 1.072 331 D CA -0.586 53.409 54.000 -0.008 0.000 1.067 331 D CB 1.054 41.862 40.800 0.012 0.000 1.282 331 D HN -0.049 nan 8.370 nan 0.000 0.587 332 D N -0.405 119.999 120.400 0.008 0.000 2.332 332 D HA 0.416 5.053 4.640 -0.004 0.000 0.252 332 D C -0.457 175.846 176.300 0.006 0.000 1.050 332 D CA -0.276 53.729 54.000 0.007 0.000 0.970 332 D CB 1.436 42.233 40.800 -0.004 0.000 1.141 332 D HN 0.152 nan 8.370 nan 0.000 0.485 333 S N 0.209 115.908 115.700 -0.001 0.000 2.578 333 S HA 0.674 5.141 4.470 -0.004 0.000 0.301 333 S C -0.375 174.188 174.600 -0.061 0.000 1.091 333 S CA -0.852 57.338 58.200 -0.017 0.000 1.032 333 S CB 1.661 64.861 63.200 0.001 0.000 1.064 333 S HN 0.340 nan 8.310 nan 0.000 0.508 334 L N 2.625 123.782 121.223 -0.110 0.000 2.526 334 L HA 0.587 4.925 4.340 -0.004 0.000 0.263 334 L C -2.024 174.696 176.870 -0.250 0.000 0.943 334 L CA -0.592 54.127 54.840 -0.202 0.000 0.859 334 L CB 1.280 43.166 42.059 -0.288 0.000 1.313 334 L HN 0.693 nan 8.230 nan 0.000 0.406 335 I N 4.046 124.473 120.570 -0.238 0.000 2.404 335 I HA 0.319 4.487 4.170 -0.004 0.000 0.293 335 I C -1.363 174.669 176.117 -0.141 0.000 0.992 335 I CA -0.678 60.521 61.300 -0.169 0.000 1.149 335 I CB 1.860 39.764 38.000 -0.161 0.000 1.315 335 I HN 0.437 nan 8.210 nan 0.000 0.446 336 Y N 3.669 124.014 120.300 0.075 0.000 2.356 336 Y HA 0.324 4.872 4.550 -0.004 0.000 0.334 336 Y C 0.529 176.513 175.900 0.140 0.000 0.958 336 Y CA -0.869 57.264 58.100 0.056 0.000 1.196 336 Y CB 1.818 40.293 38.460 0.026 0.000 1.137 336 Y HN 0.374 nan 8.280 nan 0.000 0.485 337 T N 5.123 119.838 114.554 0.267 0.000 2.779 337 T HA 0.593 4.940 4.350 -0.004 0.000 0.280 337 T C -0.413 174.326 174.700 0.066 0.000 0.987 337 T CA -0.565 61.665 62.100 0.217 0.000 0.966 337 T CB 0.055 69.046 68.868 0.205 0.000 0.933 337 T HN 0.335 nan 8.240 nan 0.000 0.442 338 I N 5.272 125.847 120.570 0.009 0.000 2.471 338 I HA 0.140 4.307 4.170 -0.004 0.000 0.286 338 I C 1.964 177.997 176.117 -0.140 0.000 1.079 338 I CA 0.279 61.564 61.300 -0.026 0.000 1.398 338 I CB 1.318 39.330 38.000 0.018 0.000 1.403 338 I HN 0.905 nan 8.210 nan 0.000 0.530 339 S N 5.365 120.938 115.700 -0.212 0.000 2.380 339 S HA -0.217 4.250 4.470 -0.004 0.000 0.229 339 S C 0.248 174.312 174.600 -0.893 0.000 1.050 339 S CA 1.203 59.058 58.200 -0.576 0.000 1.100 339 S CB -0.462 62.376 63.200 -0.604 0.000 0.984 339 S HN 0.487 nan 8.310 nan 0.000 0.434 340 Y N 1.584 121.746 120.300 -0.230 0.000 2.545 340 Y HA 0.687 5.234 4.550 -0.005 0.000 0.348 340 Y C -2.703 172.893 175.900 -0.507 0.000 1.002 340 Y CA -2.831 54.985 58.100 -0.474 0.000 1.039 340 Y CB 1.377 39.332 38.460 -0.841 0.000 1.271 340 Y HN 0.045 nan 8.280 nan 0.000 0.467 341 P HA 0.263 nan 4.420 nan 0.000 0.279 341 P C -2.498 174.446 177.300 -0.594 0.000 1.252 341 P CA -2.032 60.859 63.100 -0.349 0.000 0.811 341 P CB 1.878 33.485 31.700 -0.156 0.000 1.035 342 P HA -0.130 nan 4.420 nan 0.000 0.221 342 P C 1.089 178.242 177.300 -0.245 0.000 1.145 342 P CA 1.436 64.223 63.100 -0.522 0.000 0.795 342 P CB 0.020 31.616 31.700 -0.173 0.000 0.775 343 E N -1.780 118.267 120.200 -0.255 0.000 2.204 343 E HA -0.192 4.155 4.350 -0.004 0.000 0.194 343 E C 1.680 177.928 176.600 -0.586 0.000 0.989 343 E CA 0.721 56.994 56.400 -0.211 0.000 0.824 343 E CB -1.182 28.521 29.700 0.004 0.000 0.756 343 E HN 0.377 nan 8.360 nan 0.000 0.477 344 Y N -0.568 118.975 120.300 -1.261 0.000 2.384 344 Y HA -0.210 4.338 4.550 -0.005 0.000 0.289 344 Y C 0.684 175.900 175.900 -1.140 0.000 1.152 344 Y CA 1.202 58.222 58.100 -1.799 0.000 1.258 344 Y CB 0.046 37.554 38.460 -1.588 0.000 0.979 344 Y HN 0.007 nan 8.280 nan 0.000 0.549 345 F N -0.180 119.586 119.950 -0.306 0.000 2.639 345 F HA 0.302 4.827 4.527 -0.004 0.000 0.302 345 F C -0.189 175.558 175.800 -0.089 0.000 1.097 345 F CA -0.234 57.683 58.000 -0.138 0.000 1.294 345 F CB 0.074 39.074 39.000 -0.001 0.000 1.027 345 F HN -0.203 nan 8.300 nan 0.000 0.550 346 L N -0.033 121.187 121.223 -0.005 0.000 2.303 346 L HA 0.537 4.874 4.340 -0.004 0.000 0.266 346 L C -2.167 174.718 176.870 0.024 0.000 1.011 346 L CA -2.335 52.526 54.840 0.033 0.000 0.818 346 L CB 1.126 43.206 42.059 0.034 0.000 1.326 346 L HN -0.261 nan 8.230 nan 0.000 0.435 347 P HA -0.033 nan 4.420 nan 0.000 0.263 347 P C -0.905 176.420 177.300 0.042 0.000 1.175 347 P CA 0.357 63.474 63.100 0.029 0.000 0.761 347 P CB 0.152 31.867 31.700 0.025 0.000 0.794 348 D N -0.129 120.289 120.400 0.030 0.000 2.708 348 D HA -0.232 4.406 4.640 -0.004 0.000 0.236 348 D C -0.386 175.946 176.300 0.054 0.000 1.146 348 D CA 0.720 54.734 54.000 0.024 0.000 0.662 348 D CB -1.808 38.996 40.800 0.008 0.000 1.059 348 D HN 0.265 nan 8.370 nan 0.000 0.428 349 F N 0.687 120.573 119.950 -0.105 0.000 2.471 349 F HA 0.316 4.840 4.527 -0.004 0.000 0.365 349 F C -1.197 174.542 175.800 -0.101 0.000 1.095 349 F CA -2.182 55.747 58.000 -0.119 0.000 1.174 349 F CB 0.930 39.807 39.000 -0.205 0.000 1.105 349 F HN -0.204 nan 8.300 nan 0.000 0.535 350 P HA 0.054 nan 4.420 nan 0.000 0.217 350 P C -0.015 176.903 177.300 -0.637 0.000 1.148 350 P CA 1.652 64.424 63.100 -0.546 0.000 0.834 350 P CB -0.208 31.211 31.700 -0.469 0.000 0.783 351 G N -2.315 105.682 108.800 -1.339 0.000 2.515 351 G HA2 -0.064 3.893 3.960 -0.004 0.000 0.686 351 G HA3 -0.064 3.893 3.960 -0.004 0.000 0.686 351 G C -0.950 173.790 174.900 -0.268 0.000 1.274 351 G CA -1.029 43.752 45.100 -0.532 0.000 0.874 351 G HN 0.149 nan 8.290 nan 0.000 0.631 352 L N -0.032 121.343 121.223 0.254 0.000 2.476 352 L HA 0.413 4.751 4.340 -0.004 0.000 0.255 352 L C 1.835 178.798 176.870 0.156 0.000 1.218 352 L CA -0.678 54.321 54.840 0.266 0.000 0.819 352 L CB 0.459 42.720 42.059 0.336 0.000 1.119 352 L HN 0.546 nan 8.230 nan 0.000 0.485 353 L N 1.087 122.415 121.223 0.175 0.000 2.529 353 L HA 0.180 4.517 4.340 -0.004 0.000 0.223 353 L C 0.344 177.370 176.870 0.261 0.000 1.113 353 L CA 0.379 55.369 54.840 0.250 0.000 0.861 353 L CB 0.029 42.227 42.059 0.232 0.000 1.012 353 L HN 0.647 nan 8.230 nan 0.000 0.461 354 M N -2.873 116.824 119.600 0.162 0.000 2.956 354 M HA 0.334 4.811 4.480 -0.004 0.000 0.272 354 M C -0.656 175.695 176.300 0.086 0.000 1.132 354 M CA -0.845 54.509 55.300 0.089 0.000 0.805 354 M CB 1.379 34.015 32.600 0.060 0.000 1.639 354 M HN -0.160 nan 8.290 nan 0.000 0.520 355 T N -0.815 113.770 114.554 0.052 0.000 2.868 355 T HA 0.406 4.754 4.350 -0.004 0.000 0.292 355 T C 1.071 175.784 174.700 0.022 0.000 1.028 355 T CA -0.578 61.556 62.100 0.057 0.000 1.059 355 T CB 1.280 70.172 68.868 0.040 0.000 0.991 355 T HN 0.510 nan 8.240 nan 0.000 0.531 356 V N 1.270 121.184 119.914 -0.000 0.000 2.332 356 V HA -0.177 3.940 4.120 -0.004 0.000 0.248 356 V C 2.826 178.902 176.094 -0.031 0.000 1.055 356 V CA 2.354 64.619 62.300 -0.060 0.000 1.038 356 V CB -1.055 30.694 31.823 -0.122 0.000 0.651 356 V HN 1.076 nan 8.190 nan 0.000 0.450 357 E N 0.023 120.216 120.200 -0.012 0.000 2.058 357 E HA -0.227 4.120 4.350 -0.004 0.000 0.194 357 E C 2.371 178.962 176.600 -0.015 0.000 0.997 357 E CA 1.765 58.160 56.400 -0.009 0.000 0.801 357 E CB -0.096 29.604 29.700 0.001 0.000 0.746 357 E HN 0.606 nan 8.360 nan 0.000 0.450 358 S N 0.250 115.942 115.700 -0.014 0.000 2.355 358 S HA -0.145 4.322 4.470 -0.004 0.000 0.222 358 S C 1.856 176.448 174.600 -0.013 0.000 1.031 358 S CA 0.981 59.168 58.200 -0.021 0.000 0.993 358 S CB -0.277 62.908 63.200 -0.024 0.000 0.859 358 S HN 0.273 nan 8.310 nan 0.000 0.453 359 R N 1.081 121.576 120.500 -0.008 0.000 2.096 359 R HA -0.121 4.216 4.340 -0.004 0.000 0.240 359 R C 1.997 178.286 176.300 -0.018 0.000 1.139 359 R CA 1.723 57.818 56.100 -0.009 0.000 0.952 359 R CB -0.572 29.719 30.300 -0.015 0.000 0.854 359 R HN 0.292 nan 8.270 nan 0.000 0.436 360 V N 1.097 120.998 119.914 -0.021 0.000 2.515 360 V HA -0.190 3.928 4.120 -0.004 0.000 0.250 360 V C 2.297 178.381 176.094 -0.017 0.000 1.058 360 V CA 1.993 64.281 62.300 -0.021 0.000 1.064 360 V CB -0.526 31.286 31.823 -0.018 0.000 0.675 360 V HN 0.461 nan 8.190 nan 0.000 0.461 361 E N -0.135 120.055 120.200 -0.017 0.000 2.051 361 E HA -0.211 4.136 4.350 -0.004 0.000 0.192 361 E C 2.321 178.913 176.600 -0.013 0.000 0.991 361 E CA 1.458 57.846 56.400 -0.020 0.000 0.799 361 E CB -0.093 29.590 29.700 -0.028 0.000 0.748 361 E HN 0.522 nan 8.360 nan 0.000 0.449 362 M N 0.230 119.831 119.600 0.001 0.000 2.099 362 M HA -0.165 4.313 4.480 -0.004 0.000 0.262 362 M C 2.456 178.809 176.300 0.088 0.000 1.067 362 M CA 1.201 56.522 55.300 0.034 0.000 1.124 362 M CB -0.343 32.291 32.600 0.056 0.000 1.353 362 M HN 0.201 nan 8.290 nan 0.000 0.410 363 L N -0.358 120.891 121.223 0.043 0.000 2.042 363 L HA -0.221 4.117 4.340 -0.004 0.000 0.210 363 L C 2.524 179.437 176.870 0.072 0.000 1.076 363 L CA 1.163 56.017 54.840 0.025 0.000 0.749 363 L CB -0.757 41.238 42.059 -0.108 0.000 0.893 363 L HN 0.268 nan 8.230 nan 0.000 0.432 364 S N -0.641 115.069 115.700 0.016 0.000 2.465 364 S HA -0.161 4.306 4.470 -0.004 0.000 0.241 364 S C 1.940 176.533 174.600 -0.012 0.000 1.000 364 S CA 1.008 59.208 58.200 -0.001 0.000 0.964 364 S CB -0.282 62.908 63.200 -0.016 0.000 0.763 364 S HN 0.363 nan 8.310 nan 0.000 0.512 365 R N -0.639 119.841 120.500 -0.035 0.000 2.189 365 R HA 0.030 4.368 4.340 -0.004 0.000 0.218 365 R C 1.448 177.625 176.300 -0.205 0.000 1.074 365 R CA 0.942 56.956 56.100 -0.143 0.000 0.991 365 R CB -0.134 30.031 30.300 -0.225 0.000 0.883 365 R HN 0.495 nan 8.270 nan 0.000 0.457 366 Y N -0.686 119.566 120.300 -0.080 0.000 2.301 366 Y HA 0.245 4.792 4.550 -0.004 0.000 0.295 366 Y C 0.835 176.690 175.900 -0.075 0.000 1.119 366 Y CA 0.467 58.518 58.100 -0.082 0.000 1.162 366 Y CB 0.498 38.889 38.460 -0.115 0.000 1.046 366 Y HN 0.015 nan 8.280 nan 0.000 0.538 367 A N -0.480 122.387 122.820 0.079 0.000 2.549 367 A HA 0.414 4.731 4.320 -0.004 0.000 0.291 367 A C -1.035 176.537 177.584 -0.020 0.000 1.034 367 A CA -1.051 50.994 52.037 0.013 0.000 0.655 367 A CB 0.263 19.265 19.000 0.004 0.000 1.299 367 A HN 0.107 nan 8.150 nan 0.000 0.427 368 R N 0.624 121.105 120.500 -0.030 0.000 2.504 368 R HA 0.210 4.548 4.340 -0.004 0.000 0.302 368 R C -0.616 175.647 176.300 -0.061 0.000 0.893 368 R CA 1.567 57.644 56.100 -0.040 0.000 1.138 368 R CB -0.142 30.132 30.300 -0.043 0.000 0.880 368 R HN 0.656 nan 8.270 nan 0.000 0.415 369 T N 3.570 118.098 114.554 -0.044 0.000 2.885 369 T HA 0.537 4.884 4.350 -0.004 0.000 0.285 369 T C -1.091 173.604 174.700 -0.009 0.000 1.019 369 T CA -0.646 61.428 62.100 -0.042 0.000 1.010 369 T CB 1.963 70.812 68.868 -0.032 0.000 1.022 369 T HN 0.331 nan 8.240 nan 0.000 0.466 370 V N 2.652 122.582 119.914 0.026 0.000 2.668 370 V HA 0.383 4.501 4.120 -0.004 0.000 0.304 370 V C -0.399 175.770 176.094 0.126 0.000 1.071 370 V CA -0.843 61.513 62.300 0.093 0.000 0.894 370 V CB 2.162 34.088 31.823 0.171 0.000 1.008 370 V HN 0.749 nan 8.190 nan 0.000 0.425 371 V N 5.986 125.940 119.914 0.067 0.000 2.607 371 V HA 0.460 4.577 4.120 -0.004 0.000 0.289 371 V C -0.112 175.983 176.094 0.001 0.000 1.053 371 V CA -0.396 61.920 62.300 0.027 0.000 0.996 371 V CB 1.509 33.324 31.823 -0.013 0.000 0.995 371 V HN 0.604 nan 8.190 nan 0.000 0.476 372 L N 3.505 124.702 121.223 -0.043 0.000 2.319 372 L HA 0.430 4.767 4.340 -0.004 0.000 0.281 372 L C -0.118 176.732 176.870 -0.034 0.000 1.005 372 L CA -0.644 54.133 54.840 -0.106 0.000 0.828 372 L CB 1.706 43.607 42.059 -0.265 0.000 1.227 372 L HN 0.594 nan 8.230 nan 0.000 0.415 373 D N 2.296 122.704 120.400 0.015 0.000 2.412 373 D HA -0.132 4.505 4.640 -0.004 0.000 0.257 373 D C 0.797 177.161 176.300 0.107 0.000 1.217 373 D CA 0.209 54.261 54.000 0.087 0.000 0.897 373 D CB 0.735 41.610 40.800 0.126 0.000 1.132 373 D HN 0.409 nan 8.370 nan 0.000 0.493 374 F N 4.673 124.616 119.950 -0.012 0.000 2.202 374 F HA -0.159 4.366 4.527 -0.004 0.000 0.301 374 F C 1.307 177.038 175.800 -0.115 0.000 1.082 374 F CA 1.326 59.280 58.000 -0.077 0.000 1.313 374 F CB -0.286 38.664 39.000 -0.083 0.000 1.024 374 F HN 0.438 nan 8.300 nan 0.000 0.495 375 F N 0.020 119.893 119.950 -0.127 0.000 2.416 375 F HA 0.063 4.587 4.527 -0.004 0.000 0.296 375 F C 2.122 177.809 175.800 -0.188 0.000 1.099 375 F CA 0.302 58.136 58.000 -0.277 0.000 1.427 375 F CB -0.134 38.783 39.000 -0.138 0.000 1.079 375 F HN -0.246 nan 8.300 nan 0.000 0.536 376 R N 0.397 120.954 120.500 0.096 0.000 2.310 376 R HA 0.100 4.437 4.340 -0.004 0.000 0.202 376 R C 1.317 177.653 176.300 0.059 0.000 0.933 376 R CA 0.659 56.802 56.100 0.071 0.000 1.054 376 R CB -0.008 30.346 30.300 0.090 0.000 0.985 376 R HN 0.479 nan 8.270 nan 0.000 0.489 377 I N -3.188 117.380 120.570 -0.004 0.000 4.779 377 I HA 0.087 4.254 4.170 -0.004 0.000 0.339 377 I C 1.537 177.627 176.117 -0.044 0.000 1.293 377 I CA -0.204 61.138 61.300 0.070 0.000 1.324 377 I CB 0.262 38.374 38.000 0.188 0.000 1.424 377 I HN -0.151 nan 8.210 nan 0.000 0.489 378 K N 1.052 121.270 120.400 -0.304 0.000 2.288 378 K HA -0.038 4.279 4.320 -0.004 0.000 0.201 378 K C 0.691 177.170 176.600 -0.202 0.000 1.048 378 K CA 1.638 57.685 56.287 -0.399 0.000 0.956 378 K CB -0.152 31.780 32.500 -0.946 0.000 0.746 378 K HN 0.303 nan 8.250 nan 0.000 0.461 379 D N 1.160 121.482 120.400 -0.131 0.000 2.305 379 D HA 0.067 4.704 4.640 -0.004 0.000 0.206 379 D C 0.850 177.125 176.300 -0.042 0.000 0.974 379 D CA 0.201 54.156 54.000 -0.076 0.000 0.871 379 D CB 0.108 40.874 40.800 -0.057 0.000 0.947 379 D HN 0.175 nan 8.370 nan 0.000 0.516 380 L N 1.616 122.839 121.223 -0.001 0.000 2.499 380 L HA 0.027 4.364 4.340 -0.004 0.000 0.281 380 L C 1.311 178.187 176.870 0.009 0.000 1.234 380 L CA 0.082 54.946 54.840 0.041 0.000 0.839 380 L CB 0.312 42.461 42.059 0.149 0.000 1.104 380 L HN 0.031 nan 8.230 nan 0.000 0.500 381 T N -1.256 113.301 114.554 0.005 0.000 2.874 381 T HA 0.249 4.596 4.350 -0.004 0.000 0.281 381 T C -1.940 172.722 174.700 -0.063 0.000 0.994 381 T CA -1.737 60.331 62.100 -0.053 0.000 1.015 381 T CB 1.401 70.255 68.868 -0.023 0.000 1.028 381 T HN 0.329 nan 8.240 nan 0.000 0.523 382 P HA -0.095 nan 4.420 nan 0.000 0.214 382 P C 1.371 178.605 177.300 -0.109 0.000 1.163 382 P CA 1.127 63.926 63.100 -0.502 0.000 0.883 382 P CB 0.001 30.782 31.700 -1.531 0.000 0.788 383 E N -0.437 119.764 120.200 0.002 0.000 2.065 383 E HA -0.196 4.151 4.350 -0.004 0.000 0.201 383 E C 2.296 179.013 176.600 0.195 0.000 1.016 383 E CA 1.904 58.474 56.400 0.283 0.000 0.818 383 E CB -1.715 28.135 29.700 0.250 0.000 0.749 383 E HN 0.238 nan 8.360 nan 0.000 0.453 384 G N 0.052 108.925 108.800 0.122 0.000 2.491 384 G HA2 -0.334 3.623 3.960 -0.004 0.000 0.218 384 G HA3 -0.334 3.623 3.960 -0.004 0.000 0.218 384 G C 1.518 176.459 174.900 0.068 0.000 1.180 384 G CA 0.933 46.075 45.100 0.070 0.000 0.774 384 G HN 0.283 nan 8.290 nan 0.000 0.562 385 F N 1.147 121.142 119.950 0.076 0.000 2.043 385 F HA -0.169 4.355 4.527 -0.005 0.000 0.297 385 F C 2.832 178.698 175.800 0.110 0.000 1.121 385 F CA 1.994 60.091 58.000 0.163 0.000 1.199 385 F CB -0.427 38.742 39.000 0.280 0.000 0.968 385 F HN 0.013 nan 8.300 nan 0.000 0.478 386 V N 0.195 120.335 119.914 0.377 0.000 2.392 386 V HA -0.311 3.807 4.120 -0.004 0.000 0.249 386 V C 2.174 178.315 176.094 0.077 0.000 1.059 386 V CA 2.331 64.792 62.300 0.268 0.000 1.051 386 V CB -0.726 31.329 31.823 0.385 0.000 0.658 386 V HN 0.374 nan 8.190 nan 0.000 0.455 387 E N -0.350 119.875 120.200 0.041 0.000 2.106 387 E HA -0.147 4.200 4.350 -0.004 0.000 0.192 387 E C 2.476 178.970 176.600 -0.177 0.000 0.984 387 E CA 0.953 57.331 56.400 -0.037 0.000 0.806 387 E CB -0.084 29.607 29.700 -0.015 0.000 0.750 387 E HN 0.539 nan 8.360 nan 0.000 0.458 388 R N -0.831 119.441 120.500 -0.380 0.000 2.173 388 R HA 0.002 4.340 4.340 -0.004 0.000 0.208 388 R C 1.114 176.898 176.300 -0.860 0.000 1.035 388 R CA 0.848 56.530 56.100 -0.697 0.000 1.004 388 R CB 0.232 29.889 30.300 -1.072 0.000 0.917 388 R HN 0.267 nan 8.270 nan 0.000 0.462 389 Y N -0.816 119.282 120.300 -0.336 0.000 2.467 389 Y HA 0.256 4.804 4.550 -0.004 0.000 0.259 389 Y C 1.527 177.414 175.900 -0.023 0.000 1.084 389 Y CA -0.040 57.871 58.100 -0.315 0.000 1.275 389 Y CB 0.474 38.375 38.460 -0.931 0.000 1.208 389 Y HN -0.161 nan 8.280 nan 0.000 0.511 390 L N 0.588 121.867 121.223 0.093 0.000 2.818 390 L HA 0.230 4.567 4.340 -0.004 0.000 0.243 390 L C 0.608 177.539 176.870 0.102 0.000 1.185 390 L CA -0.273 54.658 54.840 0.153 0.000 0.988 390 L CB -0.121 42.050 42.059 0.188 0.000 1.292 390 L HN 0.059 nan 8.230 nan 0.000 0.519 391 S N -0.260 115.476 115.700 0.060 0.000 2.549 391 S HA 0.332 4.799 4.470 -0.004 0.000 0.286 391 S C 1.396 176.026 174.600 0.049 0.000 1.314 391 S CA 0.310 58.537 58.200 0.045 0.000 1.062 391 S CB 1.234 64.445 63.200 0.019 0.000 0.865 391 S HN 0.552 nan 8.310 nan 0.000 0.498 392 G N 1.313 110.139 108.800 0.043 0.000 2.245 392 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.264 392 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.264 392 G C 0.096 175.022 174.900 0.043 0.000 0.985 392 G CA 0.076 45.198 45.100 0.037 0.000 0.625 392 G HN 1.293 nan 8.290 nan 0.000 0.536 393 V N 2.409 122.358 119.914 0.059 0.000 2.408 393 V HA 0.446 4.563 4.120 -0.004 0.000 0.267 393 V C 1.466 177.597 176.094 0.062 0.000 1.047 393 V CA 0.756 63.094 62.300 0.064 0.000 0.937 393 V CB 1.309 33.186 31.823 0.089 0.000 0.999 393 V HN 0.697 nan 8.190 nan 0.000 0.472 394 S N 2.938 118.670 115.700 0.054 0.000 2.535 394 S HA 0.506 4.973 4.470 -0.004 0.000 0.214 394 S C 0.582 175.210 174.600 0.046 0.000 0.980 394 S CA 0.287 58.516 58.200 0.049 0.000 0.907 394 S CB 0.447 63.676 63.200 0.049 0.000 0.790 394 S HN 1.032 nan 8.310 nan 0.000 0.510 395 A N 0.794 123.650 122.820 0.060 0.000 2.437 395 A HA 0.711 5.028 4.320 -0.004 0.000 0.293 395 A C -1.049 176.576 177.584 0.068 0.000 1.038 395 A CA -0.565 51.510 52.037 0.062 0.000 0.708 395 A CB 1.647 20.733 19.000 0.144 0.000 1.251 395 A HN 0.207 nan 8.150 nan 0.000 0.409 396 V N 2.092 122.029 119.914 0.038 0.000 2.680 396 V HA 0.649 4.766 4.120 -0.004 0.000 0.309 396 V C -0.591 175.526 176.094 0.038 0.000 1.052 396 V CA -0.540 61.776 62.300 0.027 0.000 0.908 396 V CB 2.071 33.892 31.823 -0.004 0.000 1.001 396 V HN 0.760 nan 8.190 nan 0.000 0.431 397 V N 5.026 124.958 119.914 0.029 0.000 2.407 397 V HA 0.718 4.835 4.120 -0.004 0.000 0.291 397 V C -0.293 175.773 176.094 -0.047 0.000 1.018 397 V CA -0.517 61.818 62.300 0.057 0.000 0.842 397 V CB 1.579 33.455 31.823 0.088 0.000 0.996 397 V HN 0.765 nan 8.190 nan 0.000 0.426 398 V N 1.933 121.783 119.914 -0.105 0.000 3.141 398 V HA 1.053 5.171 4.120 -0.004 0.000 0.312 398 V C 0.510 176.582 176.094 -0.037 0.000 1.157 398 V CA -0.045 62.120 62.300 -0.225 0.000 1.041 398 V CB 1.628 33.010 31.823 -0.736 0.000 1.071 398 V HN 0.827 nan 8.190 nan 0.000 0.441 399 G N 0.663 109.468 108.800 0.009 0.000 2.546 399 G HA2 0.459 4.416 3.960 -0.004 0.000 0.239 399 G HA3 0.459 4.416 3.960 -0.004 0.000 0.239 399 G C -0.229 174.735 174.900 0.107 0.000 1.476 399 G CA -0.759 44.394 45.100 0.087 0.000 1.064 399 G HN 0.758 nan 8.290 nan 0.000 0.561 400 R N -0.263 120.304 120.500 0.111 0.000 2.536 400 R HA 0.308 4.646 4.340 -0.004 0.000 0.279 400 R C -0.538 175.837 176.300 0.125 0.000 1.001 400 R CA -0.444 55.722 56.100 0.110 0.000 1.027 400 R CB 0.753 31.098 30.300 0.075 0.000 1.096 400 R HN 0.554 nan 8.270 nan 0.000 0.502 401 D N 0.508 120.979 120.400 0.118 0.000 2.870 401 D HA -0.234 4.403 4.640 -0.004 0.000 0.228 401 D C -0.382 175.991 176.300 0.122 0.000 1.147 401 D CA 0.744 54.798 54.000 0.091 0.000 0.757 401 D CB -1.480 39.354 40.800 0.057 0.000 1.091 401 D HN 0.347 nan 8.370 nan 0.000 0.429 402 F N 1.534 121.502 119.950 0.030 0.000 2.538 402 F HA 0.306 4.830 4.527 -0.004 0.000 0.371 402 F C 0.714 176.546 175.800 0.054 0.000 1.087 402 F CA 0.227 58.249 58.000 0.036 0.000 1.250 402 F CB 0.412 39.445 39.000 0.055 0.000 1.110 402 F HN -0.184 nan 8.300 nan 0.000 0.570 403 R N 6.298 126.318 120.500 -0.799 0.000 2.774 403 R HA 0.598 4.935 4.340 -0.004 0.000 0.272 403 R C -1.570 174.310 176.300 -0.701 0.000 1.000 403 R CA -0.825 54.882 56.100 -0.655 0.000 0.906 403 R CB 1.853 31.956 30.300 -0.328 0.000 1.227 403 R HN 0.751 nan 8.270 nan 0.000 0.468 404 F N -2.533 116.977 119.950 -0.734 0.000 2.744 404 F HA 0.633 5.158 4.527 -0.004 0.000 0.311 404 F C -0.036 175.478 175.800 -0.477 0.000 1.144 404 F CA -0.218 57.379 58.000 -0.672 0.000 0.938 404 F CB 1.205 39.544 39.000 -1.102 0.000 1.292 404 F HN 0.843 nan 8.300 nan 0.000 0.444 405 G N 1.586 110.240 108.800 -0.244 0.000 2.757 405 G HA2 -0.078 3.879 3.960 -0.004 0.000 0.638 405 G HA3 -0.078 3.879 3.960 -0.004 0.000 0.638 405 G C -1.017 173.748 174.900 -0.225 0.000 1.344 405 G CA -0.566 44.394 45.100 -0.234 0.000 0.855 405 G HN 1.118 nan 8.290 nan 0.000 0.537 406 K N 0.835 121.129 120.400 -0.178 0.000 2.491 406 K HA 0.064 4.381 4.320 -0.004 0.000 0.279 406 K C 1.220 177.726 176.600 -0.157 0.000 1.026 406 K CA 0.982 57.184 56.287 -0.141 0.000 1.070 406 K CB -0.559 31.876 32.500 -0.108 0.000 0.887 406 K HN 0.776 nan 8.250 nan 0.000 0.481 407 N N 2.866 121.496 118.700 -0.117 0.000 2.708 407 N HA -0.298 4.440 4.740 -0.004 0.000 0.249 407 N C -0.210 175.217 175.510 -0.139 0.000 1.097 407 N CA 0.140 53.129 53.050 -0.101 0.000 0.710 407 N CB -0.998 37.437 38.487 -0.086 0.000 1.032 407 N HN 0.837 nan 8.380 nan 0.000 0.551 408 A N -1.059 121.652 122.820 -0.181 0.000 2.799 408 A HA -0.305 4.012 4.320 -0.004 0.000 0.287 408 A C 1.684 179.080 177.584 -0.313 0.000 1.484 408 A CA 1.567 53.456 52.037 -0.246 0.000 0.813 408 A CB -2.136 16.770 19.000 -0.157 0.000 1.009 408 A HN 1.086 nan 8.150 nan 0.000 0.545 409 S N -1.062 114.428 115.700 -0.350 0.000 2.489 409 S HA 0.346 4.814 4.470 -0.004 0.000 0.228 409 S C 1.170 175.456 174.600 -0.522 0.000 0.995 409 S CA 0.774 58.773 58.200 -0.335 0.000 0.934 409 S CB -0.284 62.763 63.200 -0.256 0.000 0.771 409 S HN 1.986 nan 8.310 nan 0.000 0.522 410 G N 1.975 110.193 108.800 -0.971 0.000 2.415 410 G HA2 0.522 4.479 3.960 -0.004 0.000 0.269 410 G HA3 0.522 4.479 3.960 -0.004 0.000 0.269 410 G C -0.448 173.830 174.900 -1.036 0.000 1.209 410 G CA -0.580 43.536 45.100 -1.640 0.000 0.835 410 G HN 0.659 nan 8.290 nan 0.000 0.534 411 N N -0.765 117.776 118.700 -0.265 0.000 3.039 411 N HA 0.523 5.260 4.740 -0.004 0.000 0.257 411 N C 0.925 176.703 175.510 0.446 0.000 1.497 411 N CA -0.131 53.005 53.050 0.144 0.000 0.861 411 N CB 0.843 39.358 38.487 0.046 0.000 1.479 411 N HN 0.457 nan 8.380 nan 0.000 0.547 412 A N 0.096 123.156 122.820 0.400 0.000 1.940 412 A HA -0.128 4.189 4.320 -0.004 0.000 0.219 412 A C 1.815 179.540 177.584 0.236 0.000 1.176 412 A CA 2.215 54.445 52.037 0.322 0.000 0.631 412 A CB -1.376 17.758 19.000 0.223 0.000 0.814 412 A HN 0.635 nan 8.150 nan 0.000 0.446 413 S N -1.143 114.674 115.700 0.196 0.000 2.348 413 S HA -0.154 4.313 4.470 -0.004 0.000 0.221 413 S C 1.675 176.373 174.600 0.164 0.000 1.033 413 S CA 1.416 59.698 58.200 0.137 0.000 1.010 413 S CB -0.596 62.664 63.200 0.101 0.000 0.891 413 S HN 0.650 nan 8.310 nan 0.000 0.442 414 F N 2.087 122.096 119.950 0.098 0.000 2.161 414 F HA -0.105 4.420 4.527 -0.004 0.000 0.300 414 F C 1.820 177.720 175.800 0.167 0.000 1.089 414 F CA 1.242 59.309 58.000 0.112 0.000 1.282 414 F CB -0.182 38.877 39.000 0.098 0.000 1.010 414 F HN 0.099 nan 8.300 nan 0.000 0.485 415 L N -0.308 121.210 121.223 0.491 0.000 2.109 415 L HA -0.118 4.219 4.340 -0.004 0.000 0.207 415 L C 2.559 179.515 176.870 0.144 0.000 1.086 415 L CA 0.965 56.020 54.840 0.358 0.000 0.760 415 L CB -0.555 41.713 42.059 0.348 0.000 0.910 415 L HN 0.023 nan 8.230 nan 0.000 0.437 416 R N 0.450 121.007 120.500 0.094 0.000 2.115 416 R HA -0.104 4.234 4.340 -0.004 0.000 0.230 416 R C 1.706 178.000 176.300 -0.010 0.000 1.111 416 R CA 0.848 56.961 56.100 0.021 0.000 0.976 416 R CB -0.141 30.164 30.300 0.008 0.000 0.870 416 R HN 0.318 nan 8.270 nan 0.000 0.445 417 K N 0.491 120.867 120.400 -0.040 0.000 2.551 417 K HA 0.022 4.339 4.320 -0.004 0.000 0.192 417 K C 0.756 177.278 176.600 -0.129 0.000 1.027 417 K CA 0.450 56.678 56.287 -0.098 0.000 1.059 417 K CB 0.376 32.783 32.500 -0.154 0.000 0.831 417 K HN -0.096 nan 8.250 nan 0.000 0.508 418 K N -0.488 119.866 120.400 -0.077 0.000 2.506 418 K HA 0.141 4.459 4.320 -0.004 0.000 0.204 418 K C 0.736 177.338 176.600 0.003 0.000 1.045 418 K CA 0.291 56.552 56.287 -0.044 0.000 1.074 418 K CB 1.427 33.935 32.500 0.014 0.000 0.842 418 K HN 0.287 nan 8.250 nan 0.000 0.514 419 G N 0.852 109.650 108.800 -0.004 0.000 2.225 419 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.254 419 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.254 419 G C 0.194 175.103 174.900 0.014 0.000 0.988 419 G CA 0.194 45.297 45.100 0.005 0.000 0.625 419 G HN 0.129 nan 8.290 nan 0.000 0.527 420 V N 2.347 122.278 119.914 0.028 0.000 2.405 420 V HA 0.318 4.436 4.120 -0.004 0.000 0.264 420 V C 0.707 176.792 176.094 -0.014 0.000 1.048 420 V CA -0.297 62.022 62.300 0.032 0.000 0.966 420 V CB 1.032 32.904 31.823 0.081 0.000 1.015 420 V HN 0.434 nan 8.190 nan 0.000 0.477 421 E N 3.640 123.802 120.200 -0.064 0.000 2.360 421 E HA 0.343 4.691 4.350 -0.004 0.000 0.269 421 E C -0.788 175.648 176.600 -0.273 0.000 1.022 421 E CA -0.215 56.069 56.400 -0.192 0.000 0.887 421 E CB 1.421 30.974 29.700 -0.245 0.000 0.990 421 E HN 0.429 nan 8.360 nan 0.000 0.426 422 V N 4.052 123.774 119.914 -0.320 0.000 2.531 422 V HA 0.194 4.311 4.120 -0.004 0.000 0.301 422 V C -1.300 174.602 176.094 -0.321 0.000 1.034 422 V CA -0.819 61.338 62.300 -0.238 0.000 0.865 422 V CB 0.820 32.616 31.823 -0.045 0.000 0.995 422 V HN 0.561 nan 8.190 nan 0.000 0.424 423 Y N 2.523 122.832 120.300 0.015 0.000 2.491 423 Y HA 0.451 4.998 4.550 -0.004 0.000 0.334 423 Y C 0.622 176.526 175.900 0.006 0.000 0.969 423 Y CA -0.889 57.218 58.100 0.011 0.000 1.241 423 Y CB 0.926 39.388 38.460 0.003 0.000 1.105 423 Y HN 0.603 nan 8.280 nan 0.000 0.503 424 E N 3.937 124.232 120.200 0.159 0.000 2.259 424 E HA 0.296 4.643 4.350 -0.004 0.000 0.281 424 E C -0.578 176.085 176.600 0.105 0.000 1.037 424 E CA -0.481 55.985 56.400 0.110 0.000 0.854 424 E CB 1.038 30.799 29.700 0.102 0.000 1.051 424 E HN 0.374 nan 8.360 nan 0.000 0.409 425 I N 3.314 123.936 120.570 0.085 0.000 2.342 425 I HA 0.112 4.279 4.170 -0.004 0.000 0.291 425 I C 0.741 176.894 176.117 0.059 0.000 1.010 425 I CA -0.534 60.806 61.300 0.066 0.000 1.308 425 I CB 0.679 38.718 38.000 0.064 0.000 1.400 425 I HN 0.425 nan 8.210 nan 0.000 0.488 426 E N 4.288 124.515 120.200 0.044 0.000 2.384 426 E HA 0.025 4.372 4.350 -0.004 0.000 0.266 426 E C -0.475 176.141 176.600 0.026 0.000 1.012 426 E CA -0.233 56.188 56.400 0.034 0.000 0.901 426 E CB 0.701 30.415 29.700 0.024 0.000 0.967 426 E HN 0.359 nan 8.360 nan 0.000 0.435 427 D N 0.938 121.350 120.400 0.021 0.000 2.478 427 D HA -0.016 4.622 4.640 -0.004 0.000 0.234 427 D C -0.098 176.193 176.300 -0.014 0.000 1.154 427 D CA 0.132 54.133 54.000 0.001 0.000 0.874 427 D CB 0.656 41.451 40.800 -0.009 0.000 1.198 427 D HN 0.003 nan 8.370 nan 0.000 0.455 428 V N 2.024 121.914 119.914 -0.039 0.000 2.649 428 V HA 0.175 4.293 4.120 -0.004 0.000 0.292 428 V C 0.464 176.543 176.094 -0.025 0.000 1.055 428 V CA -0.507 61.773 62.300 -0.034 0.000 1.023 428 V CB 1.700 33.494 31.823 -0.048 0.000 0.992 428 V HN 0.203 nan 8.190 nan 0.000 0.480 429 V N 5.166 125.076 119.914 -0.008 0.000 2.459 429 V HA 0.512 4.630 4.120 -0.004 0.000 0.295 429 V C -0.326 175.780 176.094 0.020 0.000 1.029 429 V CA -0.448 61.859 62.300 0.012 0.000 0.874 429 V CB 1.893 33.720 31.823 0.007 0.000 0.985 429 V HN 0.577 nan 8.190 nan 0.000 0.438 430 V N 4.746 124.704 119.914 0.072 0.000 2.482 430 V HA 0.405 4.522 4.120 -0.004 0.000 0.295 430 V C -0.076 176.068 176.094 0.084 0.000 1.026 430 V CA -0.430 61.887 62.300 0.028 0.000 0.856 430 V CB 1.390 33.166 31.823 -0.079 0.000 1.001 430 V HN 1.031 nan 8.190 nan 0.000 0.424 431 Q N 3.405 123.214 119.800 0.015 0.000 2.470 431 Q HA -0.227 4.110 4.340 -0.004 0.000 0.294 431 Q C 1.219 177.256 176.000 0.062 0.000 1.356 431 Q CA 0.830 56.653 55.803 0.034 0.000 0.805 431 Q CB -1.329 27.437 28.738 0.047 0.000 1.157 431 Q HN 1.651 nan 8.270 nan 0.000 0.431 432 G N -0.708 108.116 108.800 0.040 0.000 2.196 432 G HA2 -0.354 3.603 3.960 -0.004 0.000 0.268 432 G HA3 -0.354 3.603 3.960 -0.004 0.000 0.268 432 G C 0.015 174.934 174.900 0.033 0.000 0.975 432 G CA 1.011 46.129 45.100 0.030 0.000 0.648 432 G HN 0.273 nan 8.290 nan 0.000 0.538 433 K N -0.132 120.306 120.400 0.063 0.000 2.259 433 K HA 0.512 4.830 4.320 -0.004 0.000 0.249 433 K C 0.076 176.687 176.600 0.019 0.000 0.942 433 K CA -1.029 55.273 56.287 0.025 0.000 0.816 433 K CB 1.777 34.271 32.500 -0.011 0.000 1.155 433 K HN 0.176 nan 8.250 nan 0.000 0.428 434 R N 1.110 121.591 120.500 -0.033 0.000 2.248 434 R HA 0.167 4.504 4.340 -0.004 0.000 0.328 434 R C -0.092 176.146 176.300 -0.104 0.000 1.067 434 R CA -0.460 55.612 56.100 -0.047 0.000 0.924 434 R CB 0.580 30.855 30.300 -0.041 0.000 1.013 434 R HN 0.262 nan 8.270 nan 0.000 0.454 435 V N 3.634 123.480 119.914 -0.113 0.000 2.509 435 V HA 0.004 4.121 4.120 -0.004 0.000 0.297 435 V C 0.451 176.331 176.094 -0.356 0.000 1.014 435 V CA 0.700 62.856 62.300 -0.241 0.000 1.127 435 V CB 0.487 32.114 31.823 -0.327 0.000 0.925 435 V HN 0.983 nan 8.190 nan 0.000 0.480 436 S N 2.694 118.229 115.700 -0.275 0.000 2.550 436 S HA 0.383 4.850 4.470 -0.004 0.000 0.270 436 S C 0.560 175.224 174.600 0.107 0.000 1.145 436 S CA -0.108 58.066 58.200 -0.043 0.000 0.852 436 S CB 1.884 65.073 63.200 -0.017 0.000 1.119 436 S HN 0.426 nan 8.310 nan 0.000 0.465 437 S N 1.648 117.514 115.700 0.276 0.000 2.359 437 S HA -0.115 4.352 4.470 -0.004 0.000 0.224 437 S C 1.984 176.636 174.600 0.086 0.000 1.035 437 S CA 1.787 60.126 58.200 0.230 0.000 1.018 437 S CB -0.737 62.602 63.200 0.230 0.000 0.876 437 S HN 0.802 nan 8.310 nan 0.000 0.448 438 S N 1.148 116.883 115.700 0.058 0.000 2.387 438 S HA -0.074 4.393 4.470 -0.004 0.000 0.230 438 S C 1.791 176.349 174.600 -0.070 0.000 1.035 438 S CA 1.236 59.432 58.200 -0.007 0.000 1.014 438 S CB -0.453 62.753 63.200 0.009 0.000 0.836 438 S HN 0.516 nan 8.310 nan 0.000 0.466 439 L N 0.614 121.779 121.223 -0.097 0.000 2.056 439 L HA 0.014 4.351 4.340 -0.004 0.000 0.207 439 L C 2.073 178.825 176.870 -0.196 0.000 1.078 439 L CA 1.502 56.232 54.840 -0.184 0.000 0.749 439 L CB -0.315 41.572 42.059 -0.287 0.000 0.901 439 L HN 0.362 nan 8.230 nan 0.000 0.433 440 I N -0.323 120.163 120.570 -0.141 0.000 2.226 440 I HA -0.277 3.890 4.170 -0.004 0.000 0.245 440 I C 2.678 178.708 176.117 -0.144 0.000 1.100 440 I CA 1.174 62.414 61.300 -0.100 0.000 1.374 440 I CB -0.409 37.601 38.000 0.017 0.000 1.057 440 I HN 0.245 nan 8.210 nan 0.000 0.413 441 R N 0.669 121.091 120.500 -0.131 0.000 2.105 441 R HA -0.201 4.136 4.340 -0.004 0.000 0.239 441 R C 2.180 178.363 176.300 -0.194 0.000 1.135 441 R CA 1.592 57.581 56.100 -0.185 0.000 0.967 441 R CB -0.628 29.562 30.300 -0.184 0.000 0.861 441 R HN 0.505 nan 8.270 nan 0.000 0.442 442 N N 1.096 119.700 118.700 -0.161 0.000 2.216 442 N HA -0.114 4.623 4.740 -0.004 0.000 0.183 442 N C 1.810 177.238 175.510 -0.136 0.000 1.017 442 N CA 0.898 53.863 53.050 -0.141 0.000 0.861 442 N CB 0.136 38.547 38.487 -0.127 0.000 0.986 442 N HN 0.186 nan 8.380 nan 0.000 0.428 443 L N 0.669 121.807 121.223 -0.141 0.000 2.017 443 L HA -0.138 4.199 4.340 -0.004 0.000 0.208 443 L C 2.577 179.370 176.870 -0.128 0.000 1.073 443 L CA 0.840 55.616 54.840 -0.106 0.000 0.745 443 L CB -0.655 41.366 42.059 -0.064 0.000 0.894 443 L HN -0.029 nan 8.230 nan 0.000 0.432 444 V N -0.149 119.627 119.914 -0.230 0.000 2.282 444 V HA -0.359 3.758 4.120 -0.004 0.000 0.249 444 V C 2.564 178.563 176.094 -0.160 0.000 1.057 444 V CA 1.910 64.014 62.300 -0.327 0.000 1.032 444 V CB -0.623 30.787 31.823 -0.688 0.000 0.645 444 V HN 0.533 nan 8.190 nan 0.000 0.447 445 Q N -0.555 119.159 119.800 -0.145 0.000 2.124 445 Q HA -0.231 4.107 4.340 -0.004 0.000 0.202 445 Q C 1.886 177.846 176.000 -0.065 0.000 0.977 445 Q CA 1.590 57.342 55.803 -0.085 0.000 0.850 445 Q CB -0.152 28.527 28.738 -0.099 0.000 0.901 445 Q HN 0.706 nan 8.270 nan 0.000 0.429 446 E N -0.866 119.281 120.200 -0.088 0.000 2.465 446 E HA 0.076 4.423 4.350 -0.004 0.000 0.191 446 E C 0.778 177.284 176.600 -0.156 0.000 1.053 446 E CA 0.202 56.534 56.400 -0.114 0.000 0.869 446 E CB 0.407 30.043 29.700 -0.106 0.000 0.977 446 E HN 0.500 nan 8.360 nan 0.000 0.483 447 G N 2.373 111.137 108.800 -0.061 0.000 2.205 447 G HA2 -0.398 3.559 3.960 -0.004 0.000 0.269 447 G HA3 -0.398 3.559 3.960 -0.004 0.000 0.269 447 G C 0.648 175.578 174.900 0.050 0.000 0.977 447 G CA 0.375 45.505 45.100 0.050 0.000 0.652 447 G HN 0.289 nan 8.290 nan 0.000 0.539 448 R N 0.636 121.126 120.500 -0.016 0.000 4.806 448 R HA 0.246 4.583 4.340 -0.004 0.000 0.194 448 R C 2.345 178.712 176.300 0.111 0.000 2.211 448 R CA 0.356 56.476 56.100 0.033 0.000 1.801 448 R CB -0.349 29.953 30.300 0.003 0.000 1.251 448 R HN 0.728 nan 8.270 nan 0.000 0.747 449 V N -2.652 117.375 119.914 0.190 0.000 2.828 449 V HA -0.251 3.867 4.120 -0.004 0.000 0.260 449 V C 1.414 177.670 176.094 0.270 0.000 1.101 449 V CA 1.600 64.041 62.300 0.235 0.000 1.123 449 V CB -0.196 31.811 31.823 0.306 0.000 0.704 449 V HN 0.380 nan 8.190 nan 0.000 0.493 450 E N 0.556 120.899 120.200 0.240 0.000 2.285 450 E HA -0.080 4.267 4.350 -0.004 0.000 0.194 450 E C 2.009 178.701 176.600 0.152 0.000 0.997 450 E CA 1.146 57.687 56.400 0.234 0.000 0.845 450 E CB -0.049 29.768 29.700 0.194 0.000 0.782 450 E HN 0.813 nan 8.360 nan 0.000 0.491 451 E N 0.207 120.487 120.200 0.133 0.000 2.478 451 E HA 0.026 4.374 4.350 -0.004 0.000 0.194 451 E C 1.643 178.322 176.600 0.131 0.000 1.045 451 E CA -0.003 56.459 56.400 0.104 0.000 0.868 451 E CB 0.218 30.011 29.700 0.154 0.000 0.885 451 E HN 0.249 nan 8.360 nan 0.000 0.505 452 I N 1.763 122.426 120.570 0.155 0.000 2.142 452 I HA -0.183 3.984 4.170 -0.004 0.000 0.240 452 I C -0.744 175.416 176.117 0.072 0.000 1.078 452 I CA 1.106 62.513 61.300 0.179 0.000 1.343 452 I CB -0.993 37.110 38.000 0.172 0.000 1.046 452 I HN 0.049 nan 8.210 nan 0.000 0.405 453 P HA -0.228 nan 4.420 nan 0.000 0.217 453 P C 1.296 178.486 177.300 -0.183 0.000 1.148 453 P CA 1.825 64.815 63.100 -0.183 0.000 0.834 453 P CB -0.091 31.362 31.700 -0.412 0.000 0.783 454 A N -2.369 120.283 122.820 -0.278 0.000 2.067 454 A HA -0.179 4.139 4.320 -0.004 0.000 0.219 454 A C 1.602 178.907 177.584 -0.465 0.000 1.158 454 A CA 1.368 53.156 52.037 -0.415 0.000 0.661 454 A CB -1.357 17.292 19.000 -0.586 0.000 0.801 454 A HN 0.176 nan 8.150 nan 0.000 0.452 455 Y N -1.941 118.326 120.300 -0.055 0.000 2.314 455 Y HA 0.199 4.746 4.550 -0.004 0.000 0.294 455 Y C 1.983 177.860 175.900 -0.038 0.000 1.139 455 Y CA 0.526 58.582 58.100 -0.074 0.000 1.162 455 Y CB -0.622 37.795 38.460 -0.073 0.000 1.121 455 Y HN 0.237 nan 8.280 nan 0.000 0.529 456 L N -0.167 121.156 121.223 0.166 0.000 2.217 456 L HA 0.207 4.545 4.340 -0.004 0.000 0.211 456 L C 1.744 178.681 176.870 0.112 0.000 1.107 456 L CA 1.918 56.861 54.840 0.172 0.000 0.783 456 L CB -0.627 41.539 42.059 0.179 0.000 0.919 456 L HN 0.459 nan 8.230 nan 0.000 0.442 457 G N -0.486 108.330 108.800 0.027 0.000 2.175 457 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.244 457 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.244 457 G C 0.414 175.294 174.900 -0.032 0.000 0.982 457 G CA 0.357 45.457 45.100 -0.001 0.000 0.641 457 G HN 0.711 nan 8.290 nan 0.000 0.527 458 R N -2.434 118.034 120.500 -0.053 0.000 2.855 458 R HA 0.548 4.885 4.340 -0.004 0.000 0.274 458 R C -1.031 175.202 176.300 -0.110 0.000 0.997 458 R CA -1.191 54.853 56.100 -0.094 0.000 0.856 458 R CB 0.368 30.677 30.300 0.015 0.000 1.378 458 R HN 0.156 nan 8.270 nan 0.000 0.462 459 Y N 0.453 120.798 120.300 0.076 0.000 2.301 459 Y HA 0.312 4.860 4.550 -0.004 0.000 0.328 459 Y C 0.577 176.557 175.900 0.133 0.000 1.242 459 Y CA -0.285 57.878 58.100 0.105 0.000 1.323 459 Y CB 0.435 38.938 38.460 0.072 0.000 1.266 459 Y HN 0.420 nan 8.280 nan 0.000 0.527 460 F N 2.777 122.845 119.950 0.197 0.000 2.506 460 F HA 0.203 4.728 4.527 -0.004 0.000 0.351 460 F C -0.207 175.627 175.800 0.057 0.000 1.136 460 F CA -0.705 57.352 58.000 0.096 0.000 1.298 460 F CB 0.350 39.389 39.000 0.064 0.000 1.145 460 F HN 0.505 nan 8.300 nan 0.000 0.593 461 E N 5.789 125.454 120.200 -0.891 0.000 2.238 461 E HA 0.403 4.751 4.350 -0.004 0.000 0.267 461 E C -1.121 174.878 176.600 -1.002 0.000 0.887 461 E CA -0.978 54.983 56.400 -0.731 0.000 0.769 461 E CB 2.423 31.917 29.700 -0.343 0.000 1.187 461 E HN 0.346 nan 8.360 nan 0.000 0.416 462 I N 2.329 122.523 120.570 -0.626 0.000 2.378 462 I HA 0.273 4.440 4.170 -0.004 0.000 0.291 462 I C -0.022 175.900 176.117 -0.325 0.000 0.992 462 I CA -0.253 60.742 61.300 -0.508 0.000 1.154 462 I CB 1.356 39.107 38.000 -0.414 0.000 1.315 462 I HN 0.664 nan 8.210 nan 0.000 0.448 463 E N 4.032 124.071 120.200 -0.269 0.000 2.343 463 E HA 0.767 5.114 4.350 -0.004 0.000 0.270 463 E C -0.808 175.713 176.600 -0.132 0.000 0.895 463 E CA -0.629 55.664 56.400 -0.178 0.000 0.767 463 E CB 3.017 32.622 29.700 -0.157 0.000 1.248 463 E HN 0.791 nan 8.360 nan 0.000 0.440 464 G N 1.996 110.742 108.800 -0.091 0.000 2.325 464 G HA2 0.267 4.224 3.960 -0.004 0.000 0.295 464 G HA3 0.267 4.224 3.960 -0.004 0.000 0.295 464 G C -1.702 173.182 174.900 -0.027 0.000 1.274 464 G CA -0.748 44.322 45.100 -0.050 0.000 0.857 464 G HN 0.355 nan 8.290 nan 0.000 0.499 465 I N 1.189 121.761 120.570 0.003 0.000 2.377 465 I HA 0.368 4.536 4.170 -0.004 0.000 0.293 465 I C 0.678 176.807 176.117 0.019 0.000 0.987 465 I CA -0.922 60.387 61.300 0.014 0.000 1.185 465 I CB 1.307 39.328 38.000 0.034 0.000 1.341 465 I HN 0.220 nan 8.210 nan 0.000 0.455 466 V N 6.583 126.492 119.914 -0.010 0.000 2.458 466 V HA -0.025 4.092 4.120 -0.004 0.000 0.287 466 V C 0.813 176.862 176.094 -0.074 0.000 1.009 466 V CA 0.146 62.414 62.300 -0.054 0.000 1.091 466 V CB -0.466 31.297 31.823 -0.100 0.000 0.960 466 V HN 0.666 nan 8.190 nan 0.000 0.476 479 P HA 0.242 nan 4.420 nan 0.000 0.264 479 P C -1.103 176.374 177.300 0.294 0.000 1.179 479 P CA 0.305 63.548 63.100 0.239 0.000 0.763 479 P CB 0.233 32.106 31.700 0.289 0.000 0.806 480 T N -0.751 113.921 114.554 0.197 0.000 2.879 480 T HA 0.693 5.040 4.350 -0.004 0.000 0.290 480 T C -0.417 174.355 174.700 0.121 0.000 0.993 480 T CA -0.985 61.230 62.100 0.191 0.000 0.975 480 T CB 1.545 70.490 68.868 0.130 0.000 0.981 480 T HN 0.379 nan 8.240 nan 0.000 0.439 481 A N 3.878 126.758 122.820 0.100 0.000 2.409 481 A HA 0.465 4.782 4.320 -0.004 0.000 0.267 481 A C 0.402 178.001 177.584 0.025 0.000 1.127 481 A CA -0.685 51.368 52.037 0.027 0.000 0.795 481 A CB -0.095 18.905 19.000 -0.001 0.000 1.061 481 A HN 0.827 nan 8.150 nan 0.000 0.502 482 N N 2.393 121.096 118.700 0.005 0.000 2.422 482 N HA 0.257 4.994 4.740 -0.004 0.000 0.264 482 N C -0.606 174.930 175.510 0.043 0.000 1.063 482 N CA -0.105 52.963 53.050 0.030 0.000 0.959 482 N CB 1.015 39.516 38.487 0.022 0.000 1.087 482 N HN 0.447 nan 8.380 nan 0.000 0.483 483 I N 1.680 122.288 120.570 0.064 0.000 2.315 483 I HA 0.121 4.288 4.170 -0.004 0.000 0.291 483 I C 0.413 176.571 176.117 0.068 0.000 1.006 483 I CA -0.531 60.798 61.300 0.050 0.000 1.265 483 I CB 1.010 39.026 38.000 0.027 0.000 1.387 483 I HN 0.306 nan 8.210 nan 0.000 0.475 484 D N 6.305 126.743 120.400 0.063 0.000 2.412 484 D HA 0.233 4.870 4.640 -0.004 0.000 0.224 484 D C 1.023 177.343 176.300 0.034 0.000 1.093 484 D CA -0.388 53.657 54.000 0.076 0.000 0.850 484 D CB 0.870 41.743 40.800 0.121 0.000 1.046 484 D HN 0.362 nan 8.370 nan 0.000 0.507 485 R N 2.251 122.760 120.500 0.015 0.000 2.280 485 R HA 0.257 4.594 4.340 -0.004 0.000 0.207 485 R C 1.219 177.526 176.300 0.012 0.000 1.043 485 R CA 0.528 56.611 56.100 -0.028 0.000 1.006 485 R CB -0.004 30.248 30.300 -0.081 0.000 0.885 485 R HN 0.648 nan 8.270 nan 0.000 0.467 486 G N 0.279 109.105 108.800 0.043 0.000 2.498 486 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.651 486 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.651 486 G C -0.376 174.567 174.900 0.072 0.000 1.284 486 G CA -0.509 44.625 45.100 0.057 0.000 0.950 486 G HN 0.155 nan 8.290 nan 0.000 0.511 487 N N 0.214 118.963 118.700 0.081 0.000 2.336 487 N HA 0.072 4.809 4.740 -0.004 0.000 0.189 487 N C 0.822 176.396 175.510 0.107 0.000 1.113 487 N CA 0.676 53.779 53.050 0.088 0.000 0.858 487 N CB 0.381 38.919 38.487 0.086 0.000 0.970 487 N HN 0.650 nan 8.380 nan 0.000 0.471 488 E N 1.602 121.878 120.200 0.127 0.000 2.422 488 E HA -0.010 4.337 4.350 -0.004 0.000 0.260 488 E C -0.256 176.444 176.600 0.167 0.000 1.108 488 E CA 0.042 56.551 56.400 0.181 0.000 0.943 488 E CB 0.503 30.317 29.700 0.190 0.000 0.961 488 E HN -0.205 nan 8.360 nan 0.000 0.443 489 K N 3.822 124.355 120.400 0.221 0.000 2.250 489 K HA 0.250 4.568 4.320 -0.004 0.000 0.285 489 K C -0.561 176.154 176.600 0.192 0.000 1.097 489 K CA -0.006 56.358 56.287 0.129 0.000 0.913 489 K CB -0.397 32.055 32.500 -0.079 0.000 1.179 489 K HN 0.422 nan 8.250 nan 0.000 0.462 490 L N 1.686 122.983 121.223 0.123 0.000 2.325 490 L HA 0.388 4.725 4.340 -0.004 0.000 0.278 490 L C 0.490 177.394 176.870 0.057 0.000 1.023 490 L CA -1.375 53.532 54.840 0.111 0.000 0.811 490 L CB 1.783 43.901 42.059 0.099 0.000 1.249 490 L HN 0.144 nan 8.230 nan 0.000 0.431 491 V N 2.124 122.051 119.914 0.023 0.000 2.673 491 V HA 0.017 4.134 4.120 -0.004 0.000 0.303 491 V C -0.270 175.862 176.094 0.063 0.000 1.046 491 V CA 0.266 62.539 62.300 -0.046 0.000 1.126 491 V CB 0.968 32.710 31.823 -0.136 0.000 0.934 491 V HN 0.659 nan 8.190 nan 0.000 0.487 492 D N 5.309 125.751 120.400 0.070 0.000 2.168 492 D HA 0.389 5.027 4.640 -0.004 0.000 0.246 492 D C -0.012 176.386 176.300 0.163 0.000 1.050 492 D CA -0.115 54.012 54.000 0.212 0.000 0.857 492 D CB 1.829 42.749 40.800 0.200 0.000 1.169 492 D HN 0.474 nan 8.370 nan 0.000 0.453 493 L N 1.393 122.794 121.223 0.297 0.000 2.467 493 L HA 0.089 4.427 4.340 -0.004 0.000 0.270 493 L C 1.162 178.173 176.870 0.235 0.000 1.205 493 L CA -0.101 54.871 54.840 0.220 0.000 0.828 493 L CB 0.444 42.657 42.059 0.257 0.000 1.101 493 L HN 0.178 nan 8.230 nan 0.000 0.479 494 K N 4.300 124.850 120.400 0.250 0.000 2.436 494 K HA 0.015 4.332 4.320 -0.004 0.000 0.282 494 K C 0.034 176.831 176.600 0.329 0.000 1.044 494 K CA -0.603 55.804 56.287 0.201 0.000 1.028 494 K CB 0.427 32.969 32.500 0.070 0.000 0.919 494 K HN 0.473 nan 8.250 nan 0.000 0.474 495 R N 3.021 123.634 120.500 0.187 0.000 2.619 495 R HA 0.116 4.454 4.340 -0.004 0.000 0.268 495 R C 0.183 176.588 176.300 0.176 0.000 0.990 495 R CA 0.743 56.926 56.100 0.137 0.000 1.092 495 R CB -0.143 30.183 30.300 0.043 0.000 0.935 495 R HN 0.854 nan 8.270 nan 0.000 0.415 496 G N 0.362 109.203 108.800 0.067 0.000 2.356 496 G HA2 0.210 4.168 3.960 -0.004 0.000 0.266 496 G HA3 0.210 4.168 3.960 -0.004 0.000 0.266 496 G C -1.731 173.002 174.900 -0.279 0.000 1.312 496 G CA -0.363 44.663 45.100 -0.125 0.000 0.922 496 G HN 0.541 nan 8.290 nan 0.000 0.480 497 V N 0.588 120.135 119.914 -0.611 0.000 2.487 497 V HA 0.745 4.862 4.120 -0.004 0.000 0.298 497 V C -1.164 174.533 176.094 -0.662 0.000 1.028 497 V CA -0.630 61.410 62.300 -0.433 0.000 0.860 497 V CB 1.110 32.765 31.823 -0.280 0.000 0.991 497 V HN 0.668 nan 8.190 nan 0.000 0.427 498 Y N 3.324 123.565 120.300 -0.099 0.000 2.536 498 Y HA 0.693 5.240 4.550 -0.005 0.000 0.347 498 Y C -0.272 175.632 175.900 0.006 0.000 1.000 498 Y CA -0.994 57.087 58.100 -0.031 0.000 1.051 498 Y CB 2.085 40.594 38.460 0.082 0.000 1.259 498 Y HN 0.582 nan 8.280 nan 0.000 0.468 499 L N 4.364 125.697 121.223 0.183 0.000 2.276 499 L HA 0.760 5.098 4.340 -0.004 0.000 0.286 499 L C -0.625 176.329 176.870 0.141 0.000 1.061 499 L CA -0.465 54.456 54.840 0.135 0.000 0.807 499 L CB 0.569 42.684 42.059 0.093 0.000 1.177 499 L HN 0.492 nan 8.230 nan 0.000 0.429 500 V N 2.596 122.580 119.914 0.118 0.000 3.046 500 V HA 0.743 4.860 4.120 -0.004 0.000 0.316 500 V C -0.577 175.500 176.094 -0.029 0.000 1.104 500 V CA -1.098 61.221 62.300 0.031 0.000 1.006 500 V CB 1.843 33.670 31.823 0.007 0.000 1.058 500 V HN 0.836 nan 8.190 nan 0.000 0.440 501 R N 1.437 121.835 120.500 -0.169 0.000 2.246 501 R HA 0.688 5.025 4.340 -0.004 0.000 0.332 501 R C -1.249 174.905 176.300 -0.243 0.000 0.974 501 R CA -0.377 55.506 56.100 -0.361 0.000 0.837 501 R CB 1.070 31.128 30.300 -0.404 0.000 1.145 501 R HN 0.787 nan 8.270 nan 0.000 0.467 502 V N 5.359 125.124 119.914 -0.249 0.000 2.406 502 V HA 0.180 4.297 4.120 -0.004 0.000 0.272 502 V C 0.072 176.066 176.094 -0.166 0.000 1.043 502 V CA -0.606 61.586 62.300 -0.181 0.000 0.915 502 V CB 0.891 32.593 31.823 -0.203 0.000 0.988 502 V HN 0.665 nan 8.190 nan 0.000 0.466 503 H N 6.298 125.256 119.070 -0.187 0.000 2.690 503 H HA 0.463 5.017 4.556 -0.003 0.000 0.289 503 H C -0.465 174.774 175.328 -0.149 0.000 1.089 503 H CA -0.386 55.568 56.048 -0.156 0.000 1.299 503 H CB 0.702 30.389 29.762 -0.125 0.000 1.405 503 H HN 0.538 nan 8.280 nan 0.000 0.463 504 L N 6.598 127.826 121.223 0.009 0.000 2.468 504 L HA 0.193 4.530 4.340 -0.004 0.000 0.254 504 L C -1.029 175.913 176.870 0.121 0.000 1.171 504 L CA -2.011 52.822 54.840 -0.011 0.000 0.809 504 L CB 0.393 42.378 42.059 -0.123 0.000 1.155 504 L HN 0.446 nan 8.230 nan 0.000 0.473 505 P HA -0.164 nan 4.420 nan 0.000 0.214 505 P C 0.654 178.002 177.300 0.080 0.000 1.163 505 P CA 1.320 64.459 63.100 0.065 0.000 0.889 505 P CB 0.072 31.800 31.700 0.046 0.000 0.790 506 D N -1.238 119.200 120.400 0.064 0.000 2.192 506 D HA -0.132 4.506 4.640 -0.004 0.000 0.189 506 D C 1.541 177.870 176.300 0.048 0.000 1.007 506 D CA 2.260 56.291 54.000 0.051 0.000 0.859 506 D CB -0.946 39.881 40.800 0.045 0.000 0.936 506 D HN 0.363 nan 8.370 nan 0.000 0.447 507 G N -0.851 107.968 108.800 0.032 0.000 2.240 507 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.181 507 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.181 507 G C -0.033 174.750 174.900 -0.195 0.000 1.028 507 G CA -0.211 44.885 45.100 -0.007 0.000 0.760 507 G HN 0.375 nan 8.290 nan 0.000 0.508 508 K N 0.888 121.192 120.400 -0.159 0.000 2.144 508 K HA 0.603 4.920 4.320 -0.004 0.000 0.270 508 K C -0.366 176.067 176.600 -0.277 0.000 1.005 508 K CA -0.405 55.785 56.287 -0.161 0.000 0.932 508 K CB 0.528 32.998 32.500 -0.050 0.000 1.021 508 K HN 0.056 nan 8.250 nan 0.000 0.462 509 K N 3.428 123.676 120.400 -0.253 0.000 2.413 509 K HA 0.311 4.628 4.320 -0.004 0.000 0.257 509 K C -0.759 175.694 176.600 -0.244 0.000 0.946 509 K CA -0.963 55.143 56.287 -0.303 0.000 0.823 509 K CB 1.604 33.897 32.500 -0.344 0.000 1.109 509 K HN 0.387 nan 8.250 nan 0.000 0.427 510 K N 1.490 121.731 120.400 -0.264 0.000 2.279 510 K HA 0.539 4.856 4.320 -0.004 0.000 0.238 510 K C -0.546 175.874 176.600 -0.300 0.000 1.084 510 K CA -0.710 55.477 56.287 -0.168 0.000 0.885 510 K CB 0.703 33.146 32.500 -0.095 0.000 1.319 510 K HN 0.302 nan 8.250 nan 0.000 0.494 511 F N -0.796 119.097 119.950 -0.095 0.000 2.523 511 F HA 0.673 5.196 4.527 -0.007 0.000 0.329 511 F C 0.837 176.572 175.800 -0.109 0.000 1.061 511 F CA -0.273 57.673 58.000 -0.089 0.000 0.967 511 F CB 2.289 41.248 39.000 -0.068 0.000 1.218 511 F HN 0.552 nan 8.300 nan 0.000 0.480 512 G N -0.084 108.782 108.800 0.109 0.000 2.708 512 G HA2 0.602 4.559 3.960 -0.004 0.000 0.289 512 G HA3 0.602 4.559 3.960 -0.004 0.000 0.289 512 G C -2.333 172.618 174.900 0.085 0.000 1.416 512 G CA -0.747 44.368 45.100 0.025 0.000 0.829 512 G HN 0.451 nan 8.290 nan 0.000 0.480 513 V N 1.256 121.233 119.914 0.105 0.000 2.378 513 V HA 0.554 4.671 4.120 -0.004 0.000 0.288 513 V C 0.008 176.190 176.094 0.147 0.000 1.016 513 V CA -0.469 61.911 62.300 0.134 0.000 0.840 513 V CB 1.290 33.214 31.823 0.167 0.000 0.994 513 V HN 0.797 nan 8.190 nan 0.000 0.431 514 M N 5.032 124.726 119.600 0.157 0.000 2.336 514 M HA 0.526 5.003 4.480 -0.004 0.000 0.342 514 M C -0.736 175.672 176.300 0.179 0.000 1.128 514 M CA -0.222 55.185 55.300 0.179 0.000 1.016 514 M CB 1.197 33.925 32.600 0.212 0.000 1.665 514 M HN 0.591 nan 8.290 nan 0.000 0.445 515 N N 3.233 122.008 118.700 0.125 0.000 2.342 515 N HA 0.478 5.215 4.740 -0.004 0.000 0.293 515 N C -1.817 173.702 175.510 0.015 0.000 1.026 515 N CA -0.308 52.775 53.050 0.056 0.000 0.857 515 N CB 2.376 40.863 38.487 -0.001 0.000 1.256 515 N HN 0.456 nan 8.380 nan 0.000 0.484 516 V N 1.578 121.493 119.914 0.001 0.000 2.350 516 V HA 0.580 4.698 4.120 -0.004 0.000 0.285 516 V C 0.745 176.737 176.094 -0.169 0.000 1.014 516 V CA -0.703 61.505 62.300 -0.154 0.000 0.831 516 V CB 1.167 33.016 31.823 0.042 0.000 1.000 516 V HN 0.706 nan 8.190 nan 0.000 0.433 517 G N 2.287 110.917 108.800 -0.285 0.000 2.537 517 G HA2 0.809 4.767 3.960 -0.004 0.000 0.323 517 G HA3 0.809 4.767 3.960 -0.004 0.000 0.323 517 G C -1.011 173.740 174.900 -0.247 0.000 1.207 517 G CA -0.675 44.206 45.100 -0.365 0.000 0.976 517 G HN 0.439 nan 8.290 nan 0.000 0.487 528 V N 0.261 120.261 119.914 0.145 0.000 2.581 528 V HA 0.453 4.570 4.120 -0.004 0.000 0.303 528 V C -0.256 175.911 176.094 0.121 0.000 1.041 528 V CA -0.597 61.800 62.300 0.162 0.000 0.907 528 V CB 1.395 33.260 31.823 0.069 0.000 0.994 528 V HN 0.611 nan 8.190 nan 0.000 0.442 529 K N 3.194 123.618 120.400 0.039 0.000 2.185 529 K HA 0.499 4.816 4.320 -0.004 0.000 0.269 529 K C -1.840 174.576 176.600 -0.306 0.000 0.987 529 K CA -0.496 55.775 56.287 -0.027 0.000 0.865 529 K CB 0.946 33.450 32.500 0.007 0.000 1.090 529 K HN 0.633 nan 8.250 nan 0.000 0.450 530 Y N 2.254 122.581 120.300 0.046 0.000 2.345 530 Y HA 0.255 4.803 4.550 -0.005 0.000 0.331 530 Y C -0.388 175.526 175.900 0.023 0.000 0.959 530 Y CA -0.652 57.474 58.100 0.042 0.000 1.204 530 Y CB 1.818 40.299 38.460 0.036 0.000 1.135 530 Y HN 0.606 nan 8.280 nan 0.000 0.477 531 E N 2.316 122.581 120.200 0.108 0.000 2.210 531 E HA 0.650 4.997 4.350 -0.004 0.000 0.266 531 E C -1.728 174.938 176.600 0.110 0.000 0.883 531 E CA -0.848 55.603 56.400 0.084 0.000 0.761 531 E CB 2.110 31.831 29.700 0.035 0.000 1.156 531 E HN 0.411 nan 8.360 nan 0.000 0.412 532 V N 5.520 125.498 119.914 0.107 0.000 2.588 532 V HA 0.412 4.529 4.120 -0.004 0.000 0.304 532 V C -1.829 174.361 176.094 0.160 0.000 1.042 532 V CA -0.609 61.760 62.300 0.115 0.000 0.877 532 V CB 1.388 33.247 31.823 0.060 0.000 0.996 532 V HN 0.719 nan 8.190 nan 0.000 0.425 533 Y N 7.443 127.777 120.300 0.057 0.000 2.385 533 Y HA 0.630 5.177 4.550 -0.005 0.000 0.341 533 Y C -0.156 175.787 175.900 0.073 0.000 0.965 533 Y CA -1.371 56.776 58.100 0.077 0.000 1.180 533 Y CB 0.934 39.447 38.460 0.087 0.000 1.139 533 Y HN 0.614 nan 8.280 nan 0.000 0.502 534 I N 7.504 127.892 120.570 -0.303 0.000 2.371 534 I HA 0.143 4.310 4.170 -0.004 0.000 0.290 534 I C -0.346 175.474 176.117 -0.496 0.000 1.028 534 I CA -0.415 60.692 61.300 -0.322 0.000 1.345 534 I CB 0.697 38.535 38.000 -0.270 0.000 1.407 534 I HN 0.472 nan 8.210 nan 0.000 0.501 535 L N 6.059 127.083 121.223 -0.330 0.000 2.397 535 L HA 0.139 4.476 4.340 -0.004 0.000 0.271 535 L C 0.407 177.248 176.870 -0.048 0.000 1.148 535 L CA 0.161 54.857 54.840 -0.239 0.000 0.825 535 L CB 0.098 42.109 42.059 -0.080 0.000 1.117 535 L HN 0.614 nan 8.230 nan 0.000 0.456 536 D N 1.543 121.928 120.400 -0.026 0.000 2.686 536 D HA -0.296 4.341 4.640 -0.004 0.000 0.235 536 D C -0.751 175.609 176.300 0.100 0.000 1.160 536 D CA 1.062 55.080 54.000 0.030 0.000 0.645 536 D CB -1.018 39.804 40.800 0.038 0.000 1.039 536 D HN 0.215 nan 8.370 nan 0.000 0.423 537 F N 0.676 120.580 119.950 -0.076 0.000 2.588 537 F HA 0.448 4.975 4.527 -0.001 0.000 0.310 537 F C -1.032 174.761 175.800 -0.013 0.000 1.082 537 F CA -0.860 57.111 58.000 -0.048 0.000 0.929 537 F CB 1.663 40.622 39.000 -0.068 0.000 1.254 537 F HN -0.049 nan 8.300 nan 0.000 0.455 538 E N 3.804 123.382 120.200 -1.037 0.000 2.290 538 E HA 0.768 5.115 4.350 -0.004 0.000 0.274 538 E C -0.849 175.175 176.600 -0.961 0.000 0.889 538 E CA -1.179 54.831 56.400 -0.650 0.000 0.760 538 E CB 2.018 31.527 29.700 -0.318 0.000 1.206 538 E HN 1.046 nan 8.360 nan 0.000 0.419 539 G N 2.274 110.811 108.800 -0.440 0.000 2.368 539 G HA2 0.195 4.152 3.960 -0.004 0.000 0.303 539 G HA3 0.195 4.152 3.960 -0.004 0.000 0.303 539 G C -1.934 173.070 174.900 0.173 0.000 1.590 539 G CA -0.609 44.394 45.100 -0.162 0.000 0.938 539 G HN 0.736 nan 8.290 nan 0.000 0.675 540 D N 0.340 120.848 120.400 0.179 0.000 2.210 540 D HA 0.401 5.038 4.640 -0.004 0.000 0.249 540 D C 0.566 177.034 176.300 0.280 0.000 1.078 540 D CA -0.564 53.592 54.000 0.259 0.000 0.875 540 D CB 1.721 42.646 40.800 0.209 0.000 1.175 540 D HN 0.318 nan 8.370 nan 0.000 0.440 541 L N 2.160 123.553 121.223 0.283 0.000 3.122 541 L HA 0.161 4.498 4.340 -0.004 0.000 0.274 541 L C -0.148 176.802 176.870 0.134 0.000 1.222 541 L CA -0.731 54.215 54.840 0.178 0.000 1.028 541 L CB -0.117 42.000 42.059 0.096 0.000 1.386 541 L HN 0.330 nan 8.230 nan 0.000 0.578 542 Y N 1.103 121.444 120.300 0.069 0.000 2.811 542 Y HA 0.158 4.705 4.550 -0.006 0.000 0.334 542 Y C 1.741 177.661 175.900 0.034 0.000 1.247 542 Y CA 1.420 59.547 58.100 0.046 0.000 1.526 542 Y CB 0.280 38.757 38.460 0.029 0.000 1.284 542 Y HN 0.307 nan 8.280 nan 0.000 0.586 543 G N 1.679 110.562 108.800 0.137 0.000 2.196 543 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.268 543 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.268 543 G C 0.080 175.016 174.900 0.060 0.000 0.975 543 G CA 0.096 45.250 45.100 0.090 0.000 0.648 543 G HN 0.567 nan 8.290 nan 0.000 0.538 544 Q N -0.129 119.703 119.800 0.053 0.000 2.230 544 Q HA 0.487 4.825 4.340 -0.004 0.000 0.248 544 Q C 0.308 176.310 176.000 0.004 0.000 0.915 544 Q CA -0.576 55.247 55.803 0.034 0.000 0.900 544 Q CB 1.225 29.991 28.738 0.046 0.000 1.229 544 Q HN 0.391 nan 8.270 nan 0.000 0.439 545 R N 1.829 122.324 120.500 -0.008 0.000 2.254 545 R HA 0.452 4.789 4.340 -0.004 0.000 0.318 545 R C -0.446 175.824 176.300 -0.050 0.000 1.031 545 R CA -0.275 55.806 56.100 -0.031 0.000 0.905 545 R CB 0.641 30.917 30.300 -0.041 0.000 1.050 545 R HN 0.406 nan 8.270 nan 0.000 0.456 546 L N 3.133 124.318 121.223 -0.064 0.000 2.334 546 L HA 0.498 4.836 4.340 -0.004 0.000 0.276 546 L C -0.056 176.754 176.870 -0.101 0.000 1.014 546 L CA -0.846 53.947 54.840 -0.078 0.000 0.815 546 L CB 1.924 43.932 42.059 -0.085 0.000 1.268 546 L HN 0.409 nan 8.230 nan 0.000 0.428 547 K N 4.130 124.467 120.400 -0.105 0.000 2.244 547 K HA 0.700 5.017 4.320 -0.004 0.000 0.260 547 K C -1.323 175.215 176.600 -0.105 0.000 0.951 547 K CA -0.604 55.604 56.287 -0.132 0.000 0.826 547 K CB 2.342 34.738 32.500 -0.174 0.000 1.108 547 K HN 0.431 nan 8.250 nan 0.000 0.433 548 L N 2.948 124.085 121.223 -0.143 0.000 2.372 548 L HA 0.354 4.691 4.340 -0.004 0.000 0.274 548 L C -0.456 176.324 176.870 -0.150 0.000 0.988 548 L CA -0.763 53.998 54.840 -0.132 0.000 0.833 548 L CB 1.866 43.853 42.059 -0.120 0.000 1.236 548 L HN 0.514 nan 8.230 nan 0.000 0.410 549 E N 2.799 122.930 120.200 -0.116 0.000 2.259 549 E HA 0.268 4.615 4.350 -0.004 0.000 0.281 549 E C -0.745 175.791 176.600 -0.108 0.000 1.037 549 E CA -0.576 55.774 56.400 -0.082 0.000 0.854 549 E CB 2.001 31.669 29.700 -0.053 0.000 1.051 549 E HN 0.243 nan 8.360 nan 0.000 0.409 550 V N 5.816 125.709 119.914 -0.034 0.000 2.389 550 V HA 0.022 4.140 4.120 -0.004 0.000 0.264 550 V C 1.101 177.190 176.094 -0.008 0.000 1.049 550 V CA 0.058 62.359 62.300 0.003 0.000 0.932 550 V CB 0.236 32.079 31.823 0.034 0.000 1.011 550 V HN 0.730 nan 8.190 nan 0.000 0.475 551 L N 3.100 124.263 121.223 -0.101 0.000 2.168 551 L HA 0.274 4.611 4.340 -0.004 0.000 0.203 551 L C 0.749 177.671 176.870 0.085 0.000 1.078 551 L CA 0.909 55.610 54.840 -0.232 0.000 0.780 551 L CB -0.054 41.847 42.059 -0.263 0.000 0.939 551 L HN 0.514 nan 8.230 nan 0.000 0.451 552 K N -0.863 119.655 120.400 0.197 0.000 2.551 552 K HA 0.309 4.627 4.320 -0.004 0.000 0.269 552 K C -1.600 175.221 176.600 0.368 0.000 0.949 552 K CA -0.586 55.861 56.287 0.266 0.000 0.849 552 K CB 2.510 35.104 32.500 0.156 0.000 1.411 552 K HN -0.259 nan 8.250 nan 0.000 0.432 553 F N 3.584 123.649 119.950 0.192 0.000 2.424 553 F HA 0.235 4.759 4.527 -0.004 0.000 0.356 553 F C 0.857 176.608 175.800 -0.081 0.000 1.110 553 F CA -0.055 57.923 58.000 -0.037 0.000 1.161 553 F CB 0.576 39.572 39.000 -0.007 0.000 1.115 553 F HN 0.533 nan 8.300 nan 0.000 0.507 554 M N 5.039 124.250 119.600 -0.648 0.000 2.412 554 M HA 0.135 4.612 4.480 -0.004 0.000 0.263 554 M C 0.188 176.225 176.300 -0.437 0.000 1.122 554 M CA 0.908 55.974 55.300 -0.390 0.000 1.179 554 M CB 0.145 32.582 32.600 -0.271 0.000 1.335 554 M HN 0.608 nan 8.290 nan 0.000 0.465 555 R N -0.846 119.169 120.500 -0.809 0.000 2.728 555 R HA 0.330 4.668 4.340 -0.004 0.000 0.274 555 R C -1.783 174.217 176.300 -0.501 0.000 1.032 555 R CA -0.979 54.862 56.100 -0.432 0.000 0.866 555 R CB 0.963 31.144 30.300 -0.198 0.000 1.263 555 R HN -0.173 nan 8.270 nan 0.000 0.475 556 D N 1.003 121.392 120.400 -0.019 0.000 2.371 556 D HA 0.022 4.659 4.640 -0.004 0.000 0.242 556 D C -0.261 176.015 176.300 -0.039 0.000 1.218 556 D CA -0.010 54.062 54.000 0.119 0.000 0.945 556 D CB 0.848 41.721 40.800 0.121 0.000 1.137 556 D HN 0.468 nan 8.370 nan 0.000 0.464 557 E N 0.403 120.592 120.200 -0.018 0.000 2.422 557 E HA 0.078 4.425 4.350 -0.004 0.000 0.260 557 E C -0.521 175.996 176.600 -0.137 0.000 1.108 557 E CA -0.013 56.338 56.400 -0.081 0.000 0.943 557 E CB 0.657 30.318 29.700 -0.064 0.000 0.961 557 E HN 0.218 nan 8.360 nan 0.000 0.443 558 K N 2.404 122.663 120.400 -0.236 0.000 2.565 558 K HA 0.198 4.515 4.320 -0.004 0.000 0.251 558 K C -1.260 174.927 176.600 -0.689 0.000 0.956 558 K CA -0.856 55.159 56.287 -0.454 0.000 0.809 558 K CB 1.030 33.197 32.500 -0.555 0.000 1.267 558 K HN 0.256 nan 8.250 nan 0.000 0.438 559 K N 2.889 122.967 120.400 -0.536 0.000 2.237 559 K HA 0.263 4.580 4.320 -0.004 0.000 0.270 559 K C -0.702 175.535 176.600 -0.605 0.000 1.015 559 K CA 0.128 56.173 56.287 -0.403 0.000 0.949 559 K CB 0.320 32.701 32.500 -0.199 0.000 0.976 559 K HN 0.477 nan 8.250 nan 0.000 0.472 560 F N 2.627 122.560 119.950 -0.028 0.000 2.716 560 F HA 0.053 4.578 4.527 -0.004 0.000 0.354 560 F C 1.458 177.244 175.800 -0.023 0.000 1.168 560 F CA -0.759 57.224 58.000 -0.027 0.000 1.045 560 F CB 1.296 40.275 39.000 -0.035 0.000 1.311 560 F HN 0.591 nan 8.300 nan 0.000 0.477 561 D N 0.922 121.413 120.400 0.152 0.000 2.137 561 D HA -0.157 4.480 4.640 -0.004 0.000 0.193 561 D C 1.073 177.419 176.300 0.077 0.000 0.993 561 D CA 1.131 55.182 54.000 0.084 0.000 0.846 561 D CB -0.667 40.167 40.800 0.057 0.000 0.990 561 D HN 0.399 nan 8.370 nan 0.000 0.448 562 S N -0.254 115.489 115.700 0.071 0.000 2.564 562 S HA 0.126 4.593 4.470 -0.004 0.000 0.278 562 S C 0.965 175.573 174.600 0.014 0.000 1.333 562 S CA -0.831 57.387 58.200 0.030 0.000 1.048 562 S CB 1.412 64.620 63.200 0.014 0.000 0.900 562 S HN 0.225 nan 8.310 nan 0.000 0.505 563 I N 1.662 122.225 120.570 -0.012 0.000 3.001 563 I HA 0.065 4.232 4.170 -0.004 0.000 0.268 563 I C 1.989 178.051 176.117 -0.092 0.000 1.267 563 I CA 1.140 62.415 61.300 -0.042 0.000 1.472 563 I CB -0.524 37.452 38.000 -0.039 0.000 1.089 563 I HN 0.911 nan 8.210 nan 0.000 0.468 564 E N 0.852 121.000 120.200 -0.086 0.000 2.112 564 E HA -0.155 4.193 4.350 -0.004 0.000 0.190 564 E C 1.989 178.484 176.600 -0.174 0.000 0.979 564 E CA 1.187 57.523 56.400 -0.107 0.000 0.814 564 E CB -0.119 29.539 29.700 -0.070 0.000 0.762 564 E HN 0.562 nan 8.360 nan 0.000 0.460 565 E N -0.068 120.015 120.200 -0.195 0.000 2.209 565 E HA -0.204 4.143 4.350 -0.004 0.000 0.196 565 E C 1.860 178.015 176.600 -0.742 0.000 0.993 565 E CA 0.799 56.997 56.400 -0.336 0.000 0.819 565 E CB -0.119 29.471 29.700 -0.183 0.000 0.745 565 E HN 0.189 nan 8.360 nan 0.000 0.477 566 L N 1.686 122.513 121.223 -0.659 0.000 1.988 566 L HA -0.173 4.165 4.340 -0.004 0.000 0.207 566 L C 2.214 178.835 176.870 -0.415 0.000 1.071 566 L CA 1.930 56.356 54.840 -0.690 0.000 0.744 566 L CB -0.495 41.391 42.059 -0.289 0.000 0.893 566 L HN -0.147 nan 8.230 nan 0.000 0.433 567 K N 0.294 120.536 120.400 -0.262 0.000 2.113 567 K HA -0.138 4.179 4.320 -0.004 0.000 0.208 567 K C 1.912 178.411 176.600 -0.168 0.000 1.047 567 K CA 1.777 57.959 56.287 -0.176 0.000 0.928 567 K CB -0.825 31.599 32.500 -0.127 0.000 0.716 567 K HN 0.457 nan 8.250 nan 0.000 0.446 568 A N 0.768 123.466 122.820 -0.204 0.000 1.859 568 A HA -0.177 4.140 4.320 -0.004 0.000 0.218 568 A C 2.478 179.966 177.584 -0.160 0.000 1.209 568 A CA 2.934 54.873 52.037 -0.163 0.000 0.639 568 A CB -1.574 17.318 19.000 -0.180 0.000 0.835 568 A HN 0.493 nan 8.150 nan 0.000 0.450 569 A N -0.507 122.160 122.820 -0.256 0.000 1.883 569 A HA -0.146 4.171 4.320 -0.004 0.000 0.217 569 A C 2.192 179.716 177.584 -0.101 0.000 1.186 569 A CA 1.723 53.658 52.037 -0.170 0.000 0.624 569 A CB -0.697 18.163 19.000 -0.234 0.000 0.822 569 A HN 0.543 nan 8.150 nan 0.000 0.444 570 I N -0.694 119.800 120.570 -0.127 0.000 2.208 570 I HA -0.277 3.891 4.170 -0.004 0.000 0.245 570 I C 2.274 178.369 176.117 -0.037 0.000 1.097 570 I CA 2.083 63.340 61.300 -0.072 0.000 1.363 570 I CB -0.421 37.521 38.000 -0.097 0.000 1.051 570 I HN 0.388 nan 8.210 nan 0.000 0.413 571 D N 0.251 120.624 120.400 -0.045 0.000 2.117 571 D HA -0.212 4.425 4.640 -0.004 0.000 0.197 571 D C 2.259 178.555 176.300 -0.006 0.000 0.987 571 D CA 1.281 55.273 54.000 -0.013 0.000 0.829 571 D CB 0.104 40.893 40.800 -0.019 0.000 0.961 571 D HN 0.289 nan 8.370 nan 0.000 0.460 572 Q N -0.015 119.771 119.800 -0.023 0.000 2.084 572 Q HA -0.150 4.187 4.340 -0.004 0.000 0.202 572 Q C 1.625 177.621 176.000 -0.006 0.000 0.978 572 Q CA 1.326 57.120 55.803 -0.016 0.000 0.844 572 Q CB 0.032 28.756 28.738 -0.023 0.000 0.898 572 Q HN 0.356 nan 8.270 nan 0.000 0.426 573 D N -0.035 120.362 120.400 -0.005 0.000 2.092 573 D HA -0.167 4.471 4.640 -0.004 0.000 0.193 573 D C 2.075 178.395 176.300 0.033 0.000 0.994 573 D CA 1.807 55.810 54.000 0.005 0.000 0.828 573 D CB -0.444 40.361 40.800 0.009 0.000 0.963 573 D HN 0.282 nan 8.370 nan 0.000 0.450 574 V N -0.009 119.947 119.914 0.069 0.000 2.332 574 V HA -0.223 3.894 4.120 -0.004 0.000 0.248 574 V C 2.275 178.397 176.094 0.046 0.000 1.055 574 V CA 1.978 64.342 62.300 0.107 0.000 1.038 574 V CB -0.656 31.280 31.823 0.188 0.000 0.651 574 V HN 0.064 nan 8.190 nan 0.000 0.450 575 K N 0.509 120.924 120.400 0.026 0.000 1.991 575 K HA -0.230 4.088 4.320 -0.004 0.000 0.212 575 K C 2.533 179.127 176.600 -0.011 0.000 1.049 575 K CA 2.092 58.382 56.287 0.004 0.000 0.932 575 K CB -0.635 31.864 32.500 -0.001 0.000 0.717 575 K HN 0.516 nan 8.250 nan 0.000 0.441 576 S N -0.016 115.678 115.700 -0.011 0.000 2.387 576 S HA -0.196 4.271 4.470 -0.004 0.000 0.230 576 S C 1.911 176.492 174.600 -0.032 0.000 1.035 576 S CA 1.454 59.641 58.200 -0.021 0.000 1.014 576 S CB -0.365 62.822 63.200 -0.022 0.000 0.836 576 S HN 0.513 nan 8.310 nan 0.000 0.466 577 A N 1.597 124.403 122.820 -0.025 0.000 1.858 577 A HA -0.098 4.220 4.320 -0.004 0.000 0.216 577 A C 2.185 179.709 177.584 -0.099 0.000 1.190 577 A CA 1.510 53.522 52.037 -0.043 0.000 0.617 577 A CB -0.669 18.328 19.000 -0.004 0.000 0.827 577 A HN 0.595 nan 8.150 nan 0.000 0.443 578 R N -0.480 119.971 120.500 -0.081 0.000 2.127 578 R HA -0.131 4.207 4.340 -0.004 0.000 0.238 578 R C 2.074 178.308 176.300 -0.111 0.000 1.134 578 R CA 1.361 57.394 56.100 -0.111 0.000 0.975 578 R CB -0.382 29.880 30.300 -0.063 0.000 0.865 578 R HN 0.574 nan 8.270 nan 0.000 0.447 579 N N 0.533 119.188 118.700 -0.075 0.000 2.106 579 N HA -0.098 4.639 4.740 -0.004 0.000 0.188 579 N C 1.814 177.277 175.510 -0.078 0.000 1.029 579 N CA 1.313 54.325 53.050 -0.063 0.000 0.848 579 N CB 0.004 38.468 38.487 -0.038 0.000 1.007 579 N HN 0.189 nan 8.380 nan 0.000 0.423 580 M N 0.563 120.113 119.600 -0.082 0.000 2.108 580 M HA -0.127 4.351 4.480 -0.004 0.000 0.261 580 M C 2.115 178.330 176.300 -0.142 0.000 1.066 580 M CA 1.254 56.506 55.300 -0.080 0.000 1.107 580 M CB -0.263 32.303 32.600 -0.057 0.000 1.356 580 M HN 0.108 nan 8.290 nan 0.000 0.406 581 I N -0.120 120.301 120.570 -0.248 0.000 2.226 581 I HA -0.327 3.841 4.170 -0.004 0.000 0.245 581 I C 2.329 178.283 176.117 -0.271 0.000 1.100 581 I CA 1.351 62.384 61.300 -0.444 0.000 1.374 581 I CB -0.640 36.928 38.000 -0.720 0.000 1.057 581 I HN 0.398 nan 8.210 nan 0.000 0.413 582 D N 0.927 121.222 120.400 -0.174 0.000 2.117 582 D HA -0.204 4.433 4.640 -0.004 0.000 0.197 582 D C 1.572 177.834 176.300 -0.063 0.000 0.987 582 D CA 1.387 55.329 54.000 -0.096 0.000 0.829 582 D CB 0.026 40.789 40.800 -0.062 0.000 0.961 582 D HN 0.303 nan 8.370 nan 0.000 0.460 583 D N 0.657 121.020 120.400 -0.062 0.000 2.104 583 D HA -0.145 4.492 4.640 -0.004 0.000 0.194 583 D C 2.333 178.606 176.300 -0.046 0.000 0.994 583 D CA 0.547 54.525 54.000 -0.038 0.000 0.830 583 D CB -0.359 40.424 40.800 -0.028 0.000 0.959 583 D HN 0.397 nan 8.370 nan 0.000 0.452 584 I N 0.897 121.432 120.570 -0.058 0.000 2.163 584 I HA -0.256 3.911 4.170 -0.004 0.000 0.243 584 I C 2.526 178.606 176.117 -0.062 0.000 1.085 584 I CA 0.882 62.158 61.300 -0.039 0.000 1.347 584 I CB -0.238 37.753 38.000 -0.014 0.000 1.044 584 I HN -0.050 nan 8.210 nan 0.000 0.408 585 I N 0.813 121.345 120.570 -0.063 0.000 2.264 585 I HA -0.300 3.868 4.170 -0.004 0.000 0.248 585 I C 1.965 178.007 176.117 -0.125 0.000 1.111 585 I CA 1.360 62.625 61.300 -0.058 0.000 1.382 585 I CB -0.438 37.557 38.000 -0.008 0.000 1.060 585 I HN 0.339 nan 8.210 nan 0.000 0.418 586 N N 0.111 118.771 118.700 -0.067 0.000 2.422 586 N HA -0.070 4.668 4.740 -0.004 0.000 0.181 586 N C 1.947 177.351 175.510 -0.177 0.000 1.080 586 N CA 1.129 54.162 53.050 -0.028 0.000 0.893 586 N CB 0.038 38.584 38.487 0.098 0.000 0.973 586 N HN 0.332 nan 8.380 nan 0.000 0.456 587 S N 0.819 116.415 115.700 -0.174 0.000 2.469 587 S HA -0.068 4.400 4.470 -0.004 0.000 0.238 587 S C 1.566 176.000 174.600 -0.277 0.000 0.998 587 S CA 0.863 58.973 58.200 -0.150 0.000 0.957 587 S CB -0.009 63.138 63.200 -0.089 0.000 0.764 587 S HN -0.055 nan 8.310 nan 0.000 0.514 588 K N 1.130 121.178 120.400 -0.586 0.000 2.515 588 K HA 0.234 4.551 4.320 -0.004 0.000 0.196 588 K C -0.129 175.997 176.600 -0.790 0.000 1.038 588 K CA 0.347 56.164 56.287 -0.783 0.000 0.967 588 K CB -0.359 31.532 32.500 -1.015 0.000 0.780 588 K HN 0.725 nan 8.250 nan 0.000 0.483 589 F N 0.000 119.957 119.950 0.012 0.000 2.286 589 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 589 F CA 0.000 58.005 58.000 0.008 0.000 1.383 589 F CB 0.000 39.004 39.000 0.007 0.000 1.145 589 F HN 0.000 nan 8.300 nan 0.000 0.574