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 1yoj_1_B DATA FIRST_RESID 271 DATA SEQUENCE LEVKLXXXXX XEVXXXXXXX XTRVAIKTLX XXXXXXXXXX XXXXXXKKLR DATA SEQUENCE HEKLVQLYAV VSEEPIYIVT EYMNKGSLLD FLKGETGKYL RLPQLVDMSA DATA SEQUENCE QIASGMAYVE RMNYVHRDLR AANILVGENL VCKVADFXXX XXXXXXXXXX DATA SEQUENCE XXXXXXPIKW TAPEAALYGR FTIKSDVWSF GILLTELTTK GRVPYPGMVN DATA SEQUENCE REVLDQVERG YRMPCPPECP ESLHDLMCQC WRKEPEERPT FEYLQAFLED DATA SEQUENCE YFTSTEPQYQ PGENL 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 271 L HA 0.000 nan 4.340 nan 0.000 0.249 271 L C 0.000 176.825 176.870 -0.074 0.000 1.165 271 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 271 L CB 0.000 41.971 42.059 -0.148 0.000 0.961 272 E N 1.032 121.188 120.200 -0.074 0.000 3.045 272 E HA 0.398 4.748 4.350 -0.000 0.000 0.219 272 E C -0.610 175.964 176.600 -0.045 0.000 1.168 272 E CA -0.405 55.960 56.400 -0.057 0.000 1.067 272 E CB 0.588 30.249 29.700 -0.066 0.000 2.714 272 E HN 0.200 nan 8.360 nan 0.000 0.562 273 V N 2.605 122.491 119.914 -0.046 0.000 2.686 273 V HA 0.141 4.260 4.120 -0.000 0.000 0.295 273 V C 0.032 176.119 176.094 -0.012 0.000 1.055 273 V CA -0.110 62.177 62.300 -0.022 0.000 1.050 273 V CB 0.987 32.802 31.823 -0.012 0.000 0.984 273 V HN 0.190 nan 8.190 nan 0.000 0.482 274 K N 4.202 124.602 120.400 -0.001 0.000 2.211 274 K HA 0.613 4.933 4.320 -0.000 0.000 0.275 274 K C -0.915 175.699 176.600 0.022 0.000 1.024 274 K CA -0.478 55.812 56.287 0.005 0.000 0.887 274 K CB 0.771 33.272 32.500 0.003 0.000 1.084 274 K HN 0.577 nan 8.250 nan 0.000 0.463 293 R N 2.642 123.153 120.500 0.019 0.000 2.347 293 R HA 0.610 4.950 4.340 -0.000 0.000 0.304 293 R C 0.046 176.387 176.300 0.068 0.000 1.072 293 R CA -0.244 55.843 56.100 -0.021 0.000 0.980 293 R CB 0.251 30.500 30.300 -0.084 0.000 0.986 293 R HN 0.579 nan 8.270 nan 0.000 0.448 294 V N 0.412 120.342 119.914 0.026 0.000 3.158 294 V HA 0.921 5.041 4.120 -0.000 0.000 0.311 294 V C -0.926 175.208 176.094 0.067 0.000 1.181 294 V CA -1.050 61.318 62.300 0.113 0.000 1.054 294 V CB 1.812 33.735 31.823 0.165 0.000 1.085 294 V HN 0.849 nan 8.190 nan 0.000 0.446 295 A N 1.530 124.422 122.820 0.120 0.000 2.342 295 A HA 0.938 5.258 4.320 -0.000 0.000 0.323 295 A C -0.963 176.639 177.584 0.030 0.000 1.125 295 A CA -0.610 51.502 52.037 0.125 0.000 0.785 295 A CB 0.951 20.065 19.000 0.190 0.000 1.221 295 A HN 0.904 nan 8.150 nan 0.000 0.463 296 I N 1.801 122.367 120.570 -0.005 0.000 2.410 296 I HA 0.340 4.509 4.170 -0.000 0.000 0.286 296 I C 0.172 176.268 176.117 -0.035 0.000 1.009 296 I CA -0.147 61.127 61.300 -0.045 0.000 1.111 296 I CB 1.881 39.783 38.000 -0.162 0.000 1.262 296 I HN 0.638 nan 8.210 nan 0.000 0.443 297 K N 4.069 124.480 120.400 0.017 0.000 2.118 297 K HA 0.696 5.015 4.320 -0.000 0.000 0.264 297 K C -0.023 176.645 176.600 0.115 0.000 1.000 297 K CA -0.258 56.056 56.287 0.046 0.000 0.929 297 K CB 1.160 33.689 32.500 0.049 0.000 1.021 297 K HN 0.818 nan 8.250 nan 0.000 0.463 298 T N -0.150 114.482 114.554 0.130 0.000 2.693 298 T HA 0.536 4.885 4.350 -0.000 0.000 0.278 298 T C -0.574 174.219 174.700 0.156 0.000 0.994 298 T CA -0.943 61.305 62.100 0.247 0.000 1.033 298 T CB 0.871 69.881 68.868 0.236 0.000 1.342 298 T HN 0.510 nan 8.240 nan 0.000 0.538 318 K N 1.340 121.700 120.400 -0.068 0.000 2.296 318 K HA 0.203 4.523 4.320 -0.000 0.000 0.200 318 K C 0.042 176.562 176.600 -0.134 0.000 1.048 318 K CA 0.582 56.822 56.287 -0.077 0.000 0.966 318 K CB 0.239 32.719 32.500 -0.033 0.000 0.754 318 K HN 0.040 nan 8.250 nan 0.000 0.466 319 L N 1.159 122.265 121.223 -0.196 0.000 2.282 319 L HA 0.417 4.757 4.340 -0.000 0.000 0.288 319 L C -0.267 176.619 176.870 0.026 0.000 1.033 319 L CA -0.622 54.166 54.840 -0.087 0.000 0.807 319 L CB 1.516 43.386 42.059 -0.316 0.000 1.209 319 L HN -0.048 nan 8.230 nan 0.000 0.423 320 R N 3.695 124.265 120.500 0.116 0.000 2.518 320 R HA 0.425 4.765 4.340 -0.000 0.000 0.296 320 R C -1.633 174.441 176.300 -0.378 0.000 1.080 320 R CA -0.511 55.545 56.100 -0.073 0.000 0.922 320 R CB 1.006 31.295 30.300 -0.018 0.000 1.184 320 R HN 0.693 nan 8.270 nan 0.000 0.445 321 H N 2.393 121.178 119.070 -0.476 0.000 3.085 321 H HA 0.036 4.592 4.556 -0.000 0.000 0.356 321 H C -0.283 174.883 175.328 -0.270 0.000 1.178 321 H CA -0.315 55.377 56.048 -0.595 0.000 1.214 321 H CB 2.323 31.474 29.762 -1.020 0.000 1.881 321 H HN 0.804 nan 8.280 nan 0.000 0.538 322 E N 1.767 121.583 120.200 -0.639 0.000 2.187 322 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 322 E C 0.360 176.925 176.600 -0.059 0.000 1.004 322 E CA 1.262 57.467 56.400 -0.325 0.000 0.813 322 E CB 0.336 29.793 29.700 -0.404 0.000 0.736 322 E HN 0.260 nan 8.360 nan 0.000 0.468 323 K N -0.044 120.493 120.400 0.229 0.000 2.498 323 K HA 0.188 4.508 4.320 -0.000 0.000 0.207 323 K C -0.788 175.908 176.600 0.159 0.000 1.033 323 K CA -0.145 56.264 56.287 0.204 0.000 1.138 323 K CB 0.584 33.215 32.500 0.219 0.000 0.860 323 K HN 0.014 nan 8.250 nan 0.000 0.490 324 L N 0.496 121.806 121.223 0.144 0.000 2.362 324 L HA 0.308 4.648 4.340 -0.000 0.000 0.275 324 L C -0.235 176.679 176.870 0.073 0.000 0.998 324 L CA -0.916 54.008 54.840 0.140 0.000 0.820 324 L CB 1.973 44.132 42.059 0.165 0.000 1.270 324 L HN -0.233 nan 8.230 nan 0.000 0.415 325 V N 2.968 122.925 119.914 0.071 0.000 2.557 325 V HA -0.018 4.102 4.120 -0.000 0.000 0.301 325 V C 0.400 176.479 176.094 -0.025 0.000 1.026 325 V CA -0.054 62.248 62.300 0.003 0.000 1.137 325 V CB 0.654 32.476 31.823 -0.001 0.000 0.917 325 V HN 0.769 nan 8.190 nan 0.000 0.484 326 Q N 4.164 123.912 119.800 -0.086 0.000 2.294 326 Q HA 0.352 4.692 4.340 -0.000 0.000 0.257 326 Q C -0.681 175.206 176.000 -0.189 0.000 0.955 326 Q CA -0.308 55.443 55.803 -0.086 0.000 0.936 326 Q CB 1.200 29.941 28.738 0.006 0.000 1.188 326 Q HN 0.660 nan 8.270 nan 0.000 0.420 327 L N 5.381 126.562 121.223 -0.070 0.000 2.462 327 L HA 0.040 4.380 4.340 -0.000 0.000 0.272 327 L C -0.458 176.484 176.870 0.120 0.000 1.166 327 L CA 0.755 55.575 54.840 -0.033 0.000 0.880 327 L CB 0.179 42.240 42.059 0.003 0.000 1.142 327 L HN 0.755 nan 8.230 nan 0.000 0.473 328 Y N 4.266 124.576 120.300 0.017 0.000 2.314 328 Y HA 0.599 5.149 4.550 -0.000 0.000 0.294 328 Y C 0.964 176.874 175.900 0.016 0.000 1.139 328 Y CA -0.000 58.108 58.100 0.015 0.000 1.162 328 Y CB -0.442 38.029 38.460 0.019 0.000 1.121 328 Y HN 0.671 nan 8.280 nan 0.000 0.529 329 A N -0.489 122.447 122.820 0.192 0.000 2.608 329 A HA 0.657 4.977 4.320 -0.000 0.000 0.292 329 A C -1.520 176.120 177.584 0.094 0.000 1.066 329 A CA -0.211 51.898 52.037 0.119 0.000 0.676 329 A CB 0.953 20.020 19.000 0.113 0.000 1.277 329 A HN 0.137 nan 8.150 nan 0.000 0.413 330 V N -1.352 118.605 119.914 0.073 0.000 2.914 330 V HA 0.921 5.041 4.120 -0.000 0.000 0.314 330 V C -0.795 175.333 176.094 0.057 0.000 1.084 330 V CA -0.825 61.514 62.300 0.066 0.000 0.963 330 V CB 1.617 33.467 31.823 0.044 0.000 1.025 330 V HN 1.066 nan 8.190 nan 0.000 0.432 331 V N 2.788 122.734 119.914 0.054 0.000 2.378 331 V HA 0.407 4.526 4.120 -0.000 0.000 0.288 331 V C 0.845 176.931 176.094 -0.015 0.000 1.016 331 V CA 0.107 62.418 62.300 0.019 0.000 0.840 331 V CB 0.937 32.768 31.823 0.014 0.000 0.994 331 V HN 1.006 nan 8.190 nan 0.000 0.431 332 S N 2.674 118.366 115.700 -0.013 0.000 2.593 332 S HA 0.116 4.586 4.470 -0.000 0.000 0.217 332 S C 0.528 175.106 174.600 -0.037 0.000 0.966 332 S CA 0.061 58.248 58.200 -0.021 0.000 0.914 332 S CB -0.102 63.092 63.200 -0.009 0.000 0.776 332 S HN 0.822 nan 8.310 nan 0.000 0.523 333 E N 2.176 122.346 120.200 -0.050 0.000 2.073 333 E HA 0.198 4.547 4.350 -0.000 0.000 0.269 333 E C -0.754 175.784 176.600 -0.103 0.000 0.917 333 E CA -0.297 56.067 56.400 -0.060 0.000 0.757 333 E CB 0.831 30.505 29.700 -0.044 0.000 1.111 333 E HN 0.419 nan 8.360 nan 0.000 0.410 334 E N 3.711 123.850 120.200 -0.102 0.000 2.508 334 E HA -0.014 4.336 4.350 -0.000 0.000 0.266 334 E C -1.865 174.638 176.600 -0.161 0.000 1.010 334 E CA -0.820 55.497 56.400 -0.138 0.000 0.955 334 E CB -0.104 29.543 29.700 -0.089 0.000 0.946 334 E HN 0.290 nan 8.360 nan 0.000 0.454 335 P HA 0.080 nan 4.420 nan 0.000 0.271 335 P C -0.626 176.313 177.300 -0.602 0.000 1.226 335 P CA 0.233 63.127 63.100 -0.343 0.000 0.765 335 P CB 0.434 31.940 31.700 -0.322 0.000 0.835 336 I N 4.183 124.535 120.570 -0.363 0.000 2.416 336 I HA 0.092 4.262 4.170 -0.000 0.000 0.288 336 I C -0.125 175.900 176.117 -0.153 0.000 1.051 336 I CA -0.359 60.790 61.300 -0.252 0.000 1.375 336 I CB 0.088 38.034 38.000 -0.090 0.000 1.407 336 I HN 0.264 nan 8.210 nan 0.000 0.516 337 Y N 6.681 126.989 120.300 0.014 0.000 2.328 337 Y HA 0.495 5.045 4.550 -0.000 0.000 0.336 337 Y C 0.054 175.966 175.900 0.020 0.000 0.960 337 Y CA -1.386 56.724 58.100 0.017 0.000 1.134 337 Y CB 1.153 39.625 38.460 0.019 0.000 1.166 337 Y HN 0.333 nan 8.280 nan 0.000 0.464 338 I N 4.231 124.913 120.570 0.187 0.000 2.304 338 I HA 0.327 4.496 4.170 -0.000 0.000 0.291 338 I C -0.510 175.655 176.117 0.080 0.000 1.018 338 I CA -0.641 60.722 61.300 0.105 0.000 1.260 338 I CB 0.768 38.810 38.000 0.069 0.000 1.390 338 I HN 0.206 nan 8.210 nan 0.000 0.475 339 V N 5.662 125.624 119.914 0.079 0.000 2.394 339 V HA 0.565 4.685 4.120 -0.000 0.000 0.282 339 V C 0.335 176.424 176.094 -0.008 0.000 1.031 339 V CA -0.278 62.062 62.300 0.067 0.000 0.881 339 V CB 1.619 33.519 31.823 0.129 0.000 0.982 339 V HN 0.905 nan 8.190 nan 0.000 0.451 340 T N 0.575 115.054 114.554 -0.125 0.000 2.865 340 T HA 0.527 4.877 4.350 -0.000 0.000 0.294 340 T C -0.351 173.951 174.700 -0.664 0.000 1.119 340 T CA -0.785 61.067 62.100 -0.413 0.000 1.007 340 T CB 1.730 70.461 68.868 -0.228 0.000 1.225 340 T HN 0.730 nan 8.240 nan 0.000 0.515 341 E N 0.471 120.056 120.200 -1.025 0.000 2.568 341 E HA -0.037 4.313 4.350 -0.000 0.000 0.262 341 E C -1.288 175.239 176.600 -0.121 0.000 0.961 341 E CA -0.311 55.777 56.400 -0.521 0.000 0.945 341 E CB 0.186 29.689 29.700 -0.328 0.000 0.924 341 E HN 0.621 nan 8.360 nan 0.000 0.467 342 Y N 5.454 125.705 120.300 -0.083 0.000 2.313 342 Y HA 0.217 4.767 4.550 -0.000 0.000 0.332 342 Y C -0.500 175.380 175.900 -0.034 0.000 1.071 342 Y CA -0.703 57.371 58.100 -0.044 0.000 1.169 342 Y CB 0.817 39.273 38.460 -0.006 0.000 1.192 342 Y HN 0.445 nan 8.280 nan 0.000 0.487 343 M N 6.947 126.176 119.600 -0.618 0.000 2.044 343 M HA 0.146 4.626 4.480 -0.000 0.000 0.333 343 M C 0.515 176.397 176.300 -0.698 0.000 1.004 343 M CA -0.489 54.526 55.300 -0.476 0.000 0.954 343 M CB 1.018 33.445 32.600 -0.289 0.000 1.468 343 M HN 0.816 nan 8.290 nan 0.000 0.414 344 N N 1.832 120.246 118.700 -0.477 0.000 2.515 344 N HA -0.091 4.649 4.740 -0.000 0.000 0.185 344 N C 0.487 175.916 175.510 -0.135 0.000 1.109 344 N CA 0.730 53.597 53.050 -0.305 0.000 0.903 344 N CB 0.294 38.811 38.487 0.050 0.000 0.969 344 N HN 0.341 nan 8.380 nan 0.000 0.450 345 K N 0.098 120.406 120.400 -0.153 0.000 2.358 345 K HA 0.238 4.558 4.320 -0.000 0.000 0.200 345 K C 0.827 177.416 176.600 -0.020 0.000 1.030 345 K CA 0.406 56.663 56.287 -0.050 0.000 1.097 345 K CB 0.540 32.962 32.500 -0.130 0.000 0.862 345 K HN 0.374 nan 8.250 nan 0.000 0.534 346 G N 1.587 110.326 108.800 -0.101 0.000 2.593 346 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.237 346 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.237 346 G C -0.214 174.659 174.900 -0.046 0.000 1.312 346 G CA -0.110 44.953 45.100 -0.060 0.000 0.896 346 G HN 0.317 nan 8.290 nan 0.000 0.574 347 S N -0.459 115.237 115.700 -0.008 0.000 2.576 347 S HA 0.408 4.878 4.470 -0.000 0.000 0.276 347 S C 1.568 176.198 174.600 0.050 0.000 1.339 347 S CA 0.414 58.613 58.200 -0.001 0.000 1.039 347 S CB 1.547 64.746 63.200 -0.001 0.000 0.902 347 S HN 1.994 nan 8.310 nan 0.000 0.516 348 L N 2.705 123.948 121.223 0.034 0.000 2.079 348 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 348 L C 2.080 179.033 176.870 0.138 0.000 1.081 348 L CA 1.748 56.645 54.840 0.093 0.000 0.752 348 L CB -1.214 40.871 42.059 0.043 0.000 0.896 348 L HN 0.863 nan 8.230 nan 0.000 0.433 349 L N -0.292 120.979 121.223 0.081 0.000 1.989 349 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 349 L C 2.071 178.992 176.870 0.085 0.000 1.071 349 L CA 2.154 57.040 54.840 0.078 0.000 0.749 349 L CB -1.070 41.016 42.059 0.044 0.000 0.890 349 L HN 0.323 nan 8.230 nan 0.000 0.431 350 D N -1.119 119.331 120.400 0.084 0.000 2.144 350 D HA -0.218 4.422 4.640 -0.000 0.000 0.199 350 D C 2.011 178.375 176.300 0.106 0.000 0.984 350 D CA 1.377 55.424 54.000 0.079 0.000 0.834 350 D CB -0.329 40.513 40.800 0.070 0.000 0.955 350 D HN 0.396 nan 8.370 nan 0.000 0.465 351 F N 1.366 121.319 119.950 0.005 0.000 2.069 351 F HA -0.151 4.377 4.527 0.001 0.000 0.298 351 F C 2.167 177.979 175.800 0.020 0.000 1.113 351 F CA 1.231 59.238 58.000 0.012 0.000 1.214 351 F CB -0.363 38.640 39.000 0.005 0.000 0.978 351 F HN -0.119 nan 8.300 nan 0.000 0.474 352 L N -0.025 121.243 121.223 0.075 0.000 2.079 352 L HA -0.255 4.084 4.340 -0.000 0.000 0.210 352 L C 2.193 179.020 176.870 -0.071 0.000 1.081 352 L CA 1.703 56.534 54.840 -0.015 0.000 0.752 352 L CB -0.681 41.419 42.059 0.069 0.000 0.896 352 L HN 0.104 nan 8.230 nan 0.000 0.433 353 K N -0.153 120.227 120.400 -0.033 0.000 2.418 353 K HA 0.077 4.397 4.320 -0.000 0.000 0.195 353 K C 1.204 177.766 176.600 -0.062 0.000 1.035 353 K CA 0.268 56.536 56.287 -0.033 0.000 1.003 353 K CB 0.041 32.543 32.500 0.004 0.000 0.793 353 K HN 0.318 nan 8.250 nan 0.000 0.494 354 G N 0.614 109.352 108.800 -0.102 0.000 2.510 354 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.280 354 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.280 354 G C 0.384 175.209 174.900 -0.125 0.000 1.386 354 G CA -0.392 44.648 45.100 -0.100 0.000 1.047 354 G HN 0.041 nan 8.290 nan 0.000 0.527 355 E N -1.126 119.025 120.200 -0.082 0.000 2.209 355 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 355 E C 2.280 178.878 176.600 -0.004 0.000 0.993 355 E CA 1.646 58.028 56.400 -0.030 0.000 0.819 355 E CB -0.077 29.635 29.700 0.019 0.000 0.745 355 E HN 0.441 nan 8.360 nan 0.000 0.477 356 T N -0.933 113.546 114.554 -0.125 0.000 2.978 356 T HA 0.023 4.372 4.350 -0.000 0.000 0.262 356 T C 1.724 176.345 174.700 -0.131 0.000 1.063 356 T CA 0.687 62.739 62.100 -0.080 0.000 1.140 356 T CB -0.193 68.468 68.868 -0.345 0.000 0.886 356 T HN 0.300 nan 8.240 nan 0.000 0.470 357 G N 2.929 111.547 108.800 -0.303 0.000 2.469 357 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 357 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 357 G C 1.472 176.289 174.900 -0.139 0.000 1.136 357 G CA 1.417 46.381 45.100 -0.227 0.000 0.759 357 G HN 0.670 nan 8.290 nan 0.000 0.562 358 K N -0.795 119.483 120.400 -0.204 0.000 2.360 358 K HA -0.053 4.267 4.320 -0.000 0.000 0.201 358 K C 1.749 178.155 176.600 -0.323 0.000 1.046 358 K CA 1.248 57.358 56.287 -0.295 0.000 0.945 358 K CB -0.375 31.865 32.500 -0.433 0.000 0.750 358 K HN 0.410 nan 8.250 nan 0.000 0.464 359 Y N 1.254 121.525 120.300 -0.047 0.000 2.500 359 Y HA 0.261 4.812 4.550 0.001 0.000 0.270 359 Y C 0.516 176.417 175.900 0.002 0.000 1.134 359 Y CA -0.513 57.576 58.100 -0.019 0.000 1.293 359 Y CB 0.178 38.626 38.460 -0.020 0.000 1.063 359 Y HN -0.113 nan 8.280 nan 0.000 0.534 360 L N 1.882 123.175 121.223 0.115 0.000 2.453 360 L HA 0.101 4.440 4.340 -0.000 0.000 0.272 360 L C 0.430 177.351 176.870 0.084 0.000 1.182 360 L CA 0.151 55.052 54.840 0.102 0.000 0.858 360 L CB 0.270 42.384 42.059 0.091 0.000 1.120 360 L HN 0.056 nan 8.230 nan 0.000 0.474 361 R N 1.563 122.115 120.500 0.087 0.000 2.943 361 R HA 0.290 4.630 4.340 -0.000 0.000 0.246 361 R C 0.719 177.059 176.300 0.066 0.000 1.201 361 R CA -1.010 55.149 56.100 0.098 0.000 1.056 361 R CB 0.644 31.025 30.300 0.136 0.000 1.243 361 R HN 0.384 nan 8.270 nan 0.000 0.498 362 L N 2.348 123.620 121.223 0.082 0.000 2.043 362 L HA -0.122 4.217 4.340 -0.000 0.000 0.212 362 L C -0.981 175.898 176.870 0.015 0.000 1.075 362 L CA 2.204 57.072 54.840 0.048 0.000 0.752 362 L CB -1.151 40.947 42.059 0.065 0.000 0.891 362 L HN 0.495 nan 8.230 nan 0.000 0.432 363 P HA -0.202 nan 4.420 nan 0.000 0.215 363 P C 1.426 178.665 177.300 -0.101 0.000 1.157 363 P CA 1.442 64.262 63.100 -0.467 0.000 0.874 363 P CB 0.016 31.340 31.700 -0.627 0.000 0.790 364 Q N -0.923 118.852 119.800 -0.042 0.000 2.119 364 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 364 Q C 2.196 178.229 176.000 0.055 0.000 0.972 364 Q CA 1.245 57.063 55.803 0.025 0.000 0.847 364 Q CB -1.132 27.643 28.738 0.062 0.000 0.903 364 Q HN 0.241 nan 8.270 nan 0.000 0.433 365 L N -0.767 120.490 121.223 0.057 0.000 2.093 365 L HA -0.135 4.204 4.340 -0.000 0.000 0.208 365 L C 2.098 178.990 176.870 0.037 0.000 1.085 365 L CA 0.617 55.489 54.840 0.052 0.000 0.755 365 L CB -0.392 41.691 42.059 0.041 0.000 0.904 365 L HN 0.098 nan 8.230 nan 0.000 0.435 366 V N 0.013 119.960 119.914 0.054 0.000 2.358 366 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 366 V C 2.167 178.310 176.094 0.083 0.000 1.047 366 V CA 2.130 64.451 62.300 0.036 0.000 1.035 366 V CB -0.428 31.411 31.823 0.027 0.000 0.658 366 V HN 0.499 nan 8.190 nan 0.000 0.452 367 D N -0.280 120.182 120.400 0.104 0.000 2.123 367 D HA -0.221 4.419 4.640 -0.000 0.000 0.196 367 D C 2.191 178.534 176.300 0.071 0.000 0.992 367 D CA 1.723 55.774 54.000 0.084 0.000 0.833 367 D CB -0.148 40.686 40.800 0.057 0.000 0.954 367 D HN 0.366 nan 8.370 nan 0.000 0.455 368 M N 0.151 119.786 119.600 0.059 0.000 2.082 368 M HA -0.190 4.290 4.480 -0.000 0.000 0.258 368 M C 2.466 178.815 176.300 0.083 0.000 1.069 368 M CA 1.899 57.231 55.300 0.053 0.000 1.102 368 M CB -0.537 32.090 32.600 0.045 0.000 1.336 368 M HN 0.152 nan 8.290 nan 0.000 0.404 369 S N 0.496 116.248 115.700 0.088 0.000 2.402 369 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 369 S C 2.075 176.854 174.600 0.298 0.000 1.021 369 S CA 0.963 59.256 58.200 0.155 0.000 0.974 369 S CB -0.571 62.666 63.200 0.061 0.000 0.800 369 S HN 0.453 nan 8.310 nan 0.000 0.484 370 A N 1.677 124.611 122.820 0.191 0.000 1.898 370 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 370 A C 2.350 180.019 177.584 0.142 0.000 1.181 370 A CA 1.381 53.517 52.037 0.166 0.000 0.620 370 A CB -0.788 18.281 19.000 0.115 0.000 0.819 370 A HN 0.664 nan 8.150 nan 0.000 0.442 371 Q N -0.534 119.338 119.800 0.120 0.000 2.084 371 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 371 Q C 1.989 178.056 176.000 0.110 0.000 0.978 371 Q CA 1.584 57.447 55.803 0.100 0.000 0.844 371 Q CB -0.339 28.439 28.738 0.066 0.000 0.898 371 Q HN 0.748 nan 8.270 nan 0.000 0.426 372 I N 0.529 121.193 120.570 0.156 0.000 2.252 372 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 372 I C 2.405 178.600 176.117 0.130 0.000 1.102 372 I CA 0.899 62.299 61.300 0.168 0.000 1.385 372 I CB -0.360 37.799 38.000 0.266 0.000 1.064 372 I HN 0.133 nan 8.210 nan 0.000 0.414 373 A N -0.302 122.633 122.820 0.192 0.000 1.972 373 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 373 A C 2.475 180.050 177.584 -0.015 0.000 1.169 373 A CA 2.188 54.218 52.037 -0.012 0.000 0.635 373 A CB -0.703 18.264 19.000 -0.056 0.000 0.810 373 A HN 0.418 nan 8.150 nan 0.000 0.446 374 S N -0.607 115.113 115.700 0.033 0.000 2.357 374 S HA 0.021 4.491 4.470 -0.000 0.000 0.221 374 S C 2.096 176.632 174.600 -0.107 0.000 1.031 374 S CA 1.615 59.837 58.200 0.036 0.000 0.982 374 S CB -0.731 62.543 63.200 0.123 0.000 0.853 374 S HN 0.654 nan 8.310 nan 0.000 0.458 375 G N 1.758 110.497 108.800 -0.101 0.000 2.446 375 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 375 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 375 G C 1.461 176.234 174.900 -0.212 0.000 1.168 375 G CA 1.153 46.126 45.100 -0.213 0.000 0.771 375 G HN 0.439 nan 8.290 nan 0.000 0.551 376 M N 1.057 120.474 119.600 -0.306 0.000 2.319 376 M HA 0.160 4.640 4.480 -0.000 0.000 0.265 376 M C 2.930 178.942 176.300 -0.481 0.000 1.068 376 M CA 0.813 55.742 55.300 -0.618 0.000 1.118 376 M CB -1.087 30.618 32.600 -1.492 0.000 1.395 376 M HN 0.324 nan 8.290 nan 0.000 0.435 377 A N -0.891 121.804 122.820 -0.208 0.000 1.933 377 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 377 A C 2.138 179.716 177.584 -0.009 0.000 1.175 377 A CA 1.317 53.356 52.037 0.004 0.000 0.628 377 A CB -1.023 18.017 19.000 0.066 0.000 0.814 377 A HN 0.503 nan 8.150 nan 0.000 0.444 378 Y N 0.722 120.886 120.300 -0.227 0.000 2.163 378 Y HA -0.178 4.372 4.550 -0.001 0.000 0.288 378 Y C 2.295 178.127 175.900 -0.114 0.000 1.136 378 Y CA 1.957 59.932 58.100 -0.209 0.000 1.147 378 Y CB -0.464 37.694 38.460 -0.504 0.000 0.987 378 Y HN 0.053 nan 8.280 nan 0.000 0.509 379 V N 1.056 120.886 119.914 -0.140 0.000 2.278 379 V HA -0.380 3.740 4.120 -0.000 0.000 0.251 379 V C 2.399 178.460 176.094 -0.056 0.000 1.062 379 V CA 2.414 64.655 62.300 -0.098 0.000 1.038 379 V CB -0.869 31.019 31.823 0.109 0.000 0.646 379 V HN 0.549 nan 8.190 nan 0.000 0.447 380 E N 0.078 120.264 120.200 -0.024 0.000 2.058 380 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 380 E C 2.473 179.084 176.600 0.019 0.000 0.997 380 E CA 1.484 57.922 56.400 0.062 0.000 0.801 380 E CB -0.104 29.681 29.700 0.143 0.000 0.746 380 E HN 0.515 nan 8.360 nan 0.000 0.450 381 R N -0.546 119.927 120.500 -0.045 0.000 2.120 381 R HA -0.055 4.284 4.340 -0.000 0.000 0.234 381 R C 2.066 178.308 176.300 -0.097 0.000 1.123 381 R CA 1.167 57.233 56.100 -0.057 0.000 0.975 381 R CB -0.060 30.208 30.300 -0.053 0.000 0.866 381 R HN 0.310 nan 8.270 nan 0.000 0.446 382 M N 0.594 120.075 119.600 -0.200 0.000 2.659 382 M HA 0.015 4.495 4.480 -0.000 0.000 0.243 382 M C -0.014 176.366 176.300 0.132 0.000 1.111 382 M CA 0.538 55.757 55.300 -0.135 0.000 1.070 382 M CB -0.554 31.792 32.600 -0.424 0.000 1.525 382 M HN 0.115 nan 8.290 nan 0.000 0.517 383 N N -0.473 118.287 118.700 0.101 0.000 2.776 383 N HA -0.210 4.529 4.740 -0.000 0.000 0.250 383 N C -0.892 174.696 175.510 0.130 0.000 1.112 383 N CA 0.706 53.817 53.050 0.103 0.000 0.733 383 N CB -1.665 36.849 38.487 0.045 0.000 1.097 383 N HN 0.334 nan 8.380 nan 0.000 0.558 384 Y N -0.546 119.745 120.300 -0.015 0.000 2.480 384 Y HA 0.660 5.210 4.550 -0.001 0.000 0.323 384 Y C 0.952 176.913 175.900 0.102 0.000 1.267 384 Y CA -0.617 57.500 58.100 0.028 0.000 1.336 384 Y CB 1.188 39.648 38.460 0.000 0.000 1.361 384 Y HN -0.180 nan 8.280 nan 0.000 0.518 385 V N 0.076 120.169 119.914 0.298 0.000 2.709 385 V HA 0.148 4.267 4.120 -0.000 0.000 0.308 385 V C 0.078 176.380 176.094 0.346 0.000 1.062 385 V CA -0.770 61.701 62.300 0.285 0.000 0.901 385 V CB 1.643 33.596 31.823 0.217 0.000 1.003 385 V HN 0.958 nan 8.190 nan 0.000 0.425 386 H N 3.559 122.759 119.070 0.217 0.000 2.355 386 H HA 0.137 4.693 4.556 -0.000 0.000 0.303 386 H C 1.680 177.044 175.328 0.061 0.000 1.061 386 H CA 1.979 58.079 56.048 0.085 0.000 1.368 386 H CB 0.191 29.846 29.762 -0.178 0.000 1.412 386 H HN 0.673 nan 8.280 nan 0.000 0.523 387 R N -1.678 119.019 120.500 0.329 0.000 3.415 387 R HA -0.177 4.162 4.340 -0.000 0.000 0.433 387 R C -0.634 175.835 176.300 0.281 0.000 0.524 387 R CA 1.296 57.537 56.100 0.236 0.000 1.484 387 R CB -1.583 28.655 30.300 -0.105 0.000 2.053 387 R HN 0.430 nan 8.270 nan 0.000 0.346 388 D N 0.510 121.157 120.400 0.411 0.000 2.849 388 D HA 0.207 4.847 4.640 -0.000 0.000 0.314 388 D C -1.430 174.913 176.300 0.071 0.000 1.210 388 D CA -0.392 53.751 54.000 0.238 0.000 0.756 388 D CB 0.504 41.375 40.800 0.118 0.000 1.222 388 D HN 0.028 nan 8.370 nan 0.000 0.521 389 L N 2.886 124.082 121.223 -0.045 0.000 2.281 389 L HA 0.576 4.915 4.340 -0.000 0.000 0.285 389 L C -0.114 176.723 176.870 -0.054 0.000 1.074 389 L CA 0.396 55.088 54.840 -0.248 0.000 0.817 389 L CB -0.008 41.971 42.059 -0.134 0.000 1.168 389 L HN 0.380 nan 8.230 nan 0.000 0.434 390 R N 3.469 123.874 120.500 -0.159 0.000 2.765 390 R HA 0.565 4.904 4.340 -0.000 0.000 0.277 390 R C -0.085 176.139 176.300 -0.127 0.000 1.028 390 R CA -0.343 55.643 56.100 -0.189 0.000 0.860 390 R CB 0.262 29.988 30.300 -0.956 0.000 1.270 390 R HN 0.351 nan 8.270 nan 0.000 0.484 391 A N 0.819 123.628 122.820 -0.018 0.000 2.024 391 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 391 A C 2.082 179.640 177.584 -0.044 0.000 1.164 391 A CA 2.071 54.109 52.037 0.002 0.000 0.643 391 A CB -0.786 18.260 19.000 0.077 0.000 0.806 391 A HN 0.825 nan 8.150 nan 0.000 0.451 392 A N -0.370 122.383 122.820 -0.112 0.000 2.067 392 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 392 A C 1.464 178.996 177.584 -0.088 0.000 1.158 392 A CA 1.369 53.346 52.037 -0.100 0.000 0.661 392 A CB -0.291 18.618 19.000 -0.152 0.000 0.801 392 A HN 0.482 nan 8.150 nan 0.000 0.452 393 N N -0.179 118.457 118.700 -0.107 0.000 2.238 393 N HA 0.204 4.944 4.740 -0.000 0.000 0.222 393 N C -0.618 174.852 175.510 -0.066 0.000 1.133 393 N CA 0.115 53.122 53.050 -0.071 0.000 0.854 393 N CB 0.572 39.025 38.487 -0.057 0.000 1.041 393 N HN 0.236 nan 8.380 nan 0.000 0.510 394 I N 1.379 121.912 120.570 -0.061 0.000 2.412 394 I HA 0.383 4.553 4.170 -0.000 0.000 0.296 394 I C 0.252 176.341 176.117 -0.047 0.000 0.987 394 I CA -0.688 60.584 61.300 -0.048 0.000 1.180 394 I CB 1.553 39.533 38.000 -0.034 0.000 1.340 394 I HN -0.218 nan 8.210 nan 0.000 0.455 395 L N 5.449 126.637 121.223 -0.058 0.000 2.330 395 L HA 0.701 5.041 4.340 -0.000 0.000 0.271 395 L C -0.490 176.305 176.870 -0.126 0.000 1.013 395 L CA -1.022 53.764 54.840 -0.090 0.000 0.816 395 L CB 2.202 44.200 42.059 -0.101 0.000 1.287 395 L HN 0.183 nan 8.230 nan 0.000 0.435 396 V N 0.636 120.443 119.914 -0.180 0.000 2.628 396 V HA 0.766 4.886 4.120 -0.000 0.000 0.306 396 V C 0.410 176.348 176.094 -0.259 0.000 1.045 396 V CA -0.345 61.791 62.300 -0.274 0.000 0.905 396 V CB 1.533 33.057 31.823 -0.499 0.000 0.997 396 V HN 0.940 nan 8.190 nan 0.000 0.436 397 G N 2.053 110.714 108.800 -0.231 0.000 3.122 397 G HA2 0.536 4.496 3.960 -0.000 0.000 0.180 397 G HA3 0.536 4.496 3.960 -0.000 0.000 0.180 397 G C -0.606 174.198 174.900 -0.161 0.000 1.279 397 G CA -0.456 44.540 45.100 -0.173 0.000 0.987 397 G HN 0.524 nan 8.290 nan 0.000 0.589 398 E N 0.238 120.384 120.200 -0.090 0.000 2.374 398 E HA 0.128 4.478 4.350 -0.000 0.000 0.260 398 E C 0.120 176.683 176.600 -0.062 0.000 1.101 398 E CA -0.090 56.275 56.400 -0.059 0.000 0.907 398 E CB 1.060 30.749 29.700 -0.019 0.000 1.014 398 E HN 0.553 nan 8.360 nan 0.000 0.427 399 N N 0.901 119.577 118.700 -0.040 0.000 2.776 399 N HA -0.252 4.488 4.740 -0.000 0.000 0.250 399 N C -0.356 175.127 175.510 -0.046 0.000 1.112 399 N CA 0.840 53.873 53.050 -0.028 0.000 0.733 399 N CB -1.550 36.923 38.487 -0.023 0.000 1.097 399 N HN 0.647 nan 8.380 nan 0.000 0.558 400 L N -2.724 118.446 121.223 -0.088 0.000 3.737 400 L HA -0.275 4.065 4.340 -0.000 0.000 0.418 400 L C -0.253 176.544 176.870 -0.121 0.000 1.216 400 L CA 0.599 55.357 54.840 -0.136 0.000 0.915 400 L CB -1.932 40.102 42.059 -0.042 0.000 1.834 400 L HN 0.142 nan 8.230 nan 0.000 0.943 401 V N -0.278 119.565 119.914 -0.119 0.000 2.555 401 V HA 0.104 4.224 4.120 -0.000 0.000 0.286 401 V C 0.784 176.810 176.094 -0.113 0.000 1.044 401 V CA -0.017 62.231 62.300 -0.087 0.000 1.026 401 V CB 1.350 33.132 31.823 -0.068 0.000 0.981 401 V HN 0.402 nan 8.190 nan 0.000 0.480 402 C N 5.628 124.886 119.300 -0.069 0.000 2.456 402 C HA 0.674 5.134 4.460 -0.000 0.000 0.325 402 C C 0.047 175.023 174.990 -0.024 0.000 1.217 402 C CA -1.158 57.822 59.018 -0.062 0.000 1.687 402 C CB 1.073 28.792 27.740 -0.034 0.000 2.270 402 C HN 0.878 nan 8.230 nan 0.000 0.499 403 K N 1.753 122.136 120.400 -0.027 0.000 2.468 403 K HA 0.534 4.854 4.320 -0.000 0.000 0.252 403 K C -1.224 175.381 176.600 0.008 0.000 0.932 403 K CA -0.596 55.694 56.287 0.004 0.000 0.794 403 K CB 2.116 34.615 32.500 -0.002 0.000 1.241 403 K HN 0.425 nan 8.250 nan 0.000 0.428 404 V N 2.314 122.249 119.914 0.034 0.000 2.585 404 V HA 0.285 4.405 4.120 -0.000 0.000 0.296 404 V C 0.337 176.484 176.094 0.088 0.000 1.035 404 V CA 0.239 62.551 62.300 0.020 0.000 1.084 404 V CB 0.681 32.509 31.823 0.009 0.000 0.953 404 V HN 0.954 nan 8.190 nan 0.000 0.483 405 A N 3.094 125.945 122.820 0.052 0.000 2.475 405 A HA 0.714 5.034 4.320 -0.000 0.000 0.281 405 A C -0.248 177.384 177.584 0.081 0.000 1.263 405 A CA -0.607 51.488 52.037 0.098 0.000 0.776 405 A CB 0.800 19.822 19.000 0.037 0.000 1.347 405 A HN 0.748 nan 8.150 nan 0.000 0.443 406 D N -0.399 120.056 120.400 0.090 0.000 2.904 406 D HA -0.138 4.502 4.640 -0.000 0.000 0.231 406 D C -0.543 175.671 176.300 -0.143 0.000 1.185 406 D CA 1.135 55.154 54.000 0.032 0.000 0.783 406 D CB -0.985 39.827 40.800 0.019 0.000 0.961 406 D HN 0.336 nan 8.370 nan 0.000 0.409 428 I N 1.018 121.735 120.570 0.244 0.000 2.185 428 I HA -0.264 3.906 4.170 -0.000 0.000 0.246 428 I C 1.825 178.034 176.117 0.153 0.000 1.088 428 I CA 1.536 62.921 61.300 0.142 0.000 1.347 428 I CB -0.130 37.898 38.000 0.047 0.000 1.041 428 I HN 0.291 nan 8.210 nan 0.000 0.415 429 K N -1.058 119.472 120.400 0.217 0.000 2.362 429 K HA -0.173 4.147 4.320 -0.000 0.000 0.200 429 K C 1.786 178.439 176.600 0.088 0.000 1.046 429 K CA 0.923 57.252 56.287 0.069 0.000 0.952 429 K CB -0.039 32.407 32.500 -0.091 0.000 0.753 429 K HN 0.442 nan 8.250 nan 0.000 0.466 430 W N 1.166 122.600 121.300 0.224 0.000 3.211 430 W HA 0.097 4.756 4.660 -0.001 0.000 0.292 430 W C -0.003 176.696 176.519 0.301 0.000 1.268 430 W CA 0.028 57.542 57.345 0.282 0.000 1.702 430 W CB 0.414 29.999 29.460 0.209 0.000 1.092 430 W HN -0.171 nan 8.180 nan 0.000 0.643 431 T N 1.247 115.983 114.554 0.303 0.000 2.799 431 T HA 0.506 4.856 4.350 -0.000 0.000 0.286 431 T C 0.360 174.810 174.700 -0.416 0.000 0.973 431 T CA -0.405 61.730 62.100 0.058 0.000 1.035 431 T CB 2.022 70.923 68.868 0.056 0.000 0.932 431 T HN -0.040 nan 8.240 nan 0.000 0.469 432 A N 4.890 127.299 122.820 -0.685 0.000 2.520 432 A HA 0.334 4.654 4.320 -0.000 0.000 0.235 432 A C -1.209 175.818 177.584 -0.928 0.000 1.065 432 A CA -1.012 50.216 52.037 -1.349 0.000 0.764 432 A CB -0.175 18.434 19.000 -0.651 0.000 1.002 432 A HN 0.538 nan 8.150 nan 0.000 0.502 433 P HA -0.176 nan 4.420 nan 0.000 0.217 433 P C 1.315 178.331 177.300 -0.473 0.000 1.150 433 P CA 1.526 64.270 63.100 -0.593 0.000 0.832 433 P CB 0.117 31.537 31.700 -0.468 0.000 0.787 434 E N 0.068 120.043 120.200 -0.375 0.000 2.274 434 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 434 E C 1.705 178.129 176.600 -0.294 0.000 0.996 434 E CA 1.384 57.665 56.400 -0.197 0.000 0.840 434 E CB -0.874 28.795 29.700 -0.052 0.000 0.772 434 E HN 0.151 nan 8.360 nan 0.000 0.491 435 A N 1.794 124.322 122.820 -0.486 0.000 1.878 435 A HA 0.310 4.630 4.320 -0.000 0.000 0.213 435 A C 2.482 179.684 177.584 -0.636 0.000 1.192 435 A CA 1.410 52.964 52.037 -0.804 0.000 0.619 435 A CB -0.591 17.661 19.000 -1.246 0.000 0.837 435 A HN 0.358 nan 8.150 nan 0.000 0.446 436 A N -0.529 122.003 122.820 -0.479 0.000 1.969 436 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 436 A C 2.068 179.473 177.584 -0.297 0.000 1.169 436 A CA 1.450 53.312 52.037 -0.290 0.000 0.635 436 A CB -0.414 18.430 19.000 -0.259 0.000 0.810 436 A HN 0.451 nan 8.150 nan 0.000 0.445 437 L N -3.167 117.763 121.223 -0.488 0.000 2.316 437 L HA 0.079 4.418 4.340 -0.000 0.000 0.207 437 L C 1.320 177.808 176.870 -0.636 0.000 1.070 437 L CA 0.611 55.035 54.840 -0.693 0.000 0.820 437 L CB 0.047 41.399 42.059 -1.179 0.000 0.992 437 L HN 0.442 nan 8.230 nan 0.000 0.466 438 Y N -0.669 119.575 120.300 -0.094 0.000 2.557 438 Y HA 0.422 4.972 4.550 0.000 0.000 0.247 438 Y C 1.597 177.484 175.900 -0.022 0.000 1.164 438 Y CA -0.442 57.626 58.100 -0.054 0.000 1.218 438 Y CB 0.058 38.482 38.460 -0.061 0.000 1.210 438 Y HN 0.137 nan 8.280 nan 0.000 0.529 439 G N 1.406 110.249 108.800 0.072 0.000 2.168 439 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.257 439 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.257 439 G C 0.366 175.370 174.900 0.174 0.000 0.997 439 G CA -0.076 45.140 45.100 0.192 0.000 0.708 439 G HN 0.405 nan 8.290 nan 0.000 0.520 440 R N -0.124 120.371 120.500 -0.009 0.000 2.612 440 R HA 0.399 4.739 4.340 -0.000 0.000 0.273 440 R C -0.577 175.662 176.300 -0.102 0.000 1.376 440 R CA -0.234 55.872 56.100 0.010 0.000 1.171 440 R CB -0.070 30.242 30.300 0.020 0.000 1.151 440 R HN 0.209 nan 8.270 nan 0.000 0.560 441 F N 1.490 121.470 119.950 0.050 0.000 2.411 441 F HA 0.210 4.737 4.527 -0.001 0.000 0.355 441 F C 1.212 177.057 175.800 0.074 0.000 1.117 441 F CA -0.058 57.981 58.000 0.065 0.000 1.139 441 F CB 1.420 40.460 39.000 0.066 0.000 1.120 441 F HN 0.351 nan 8.300 nan 0.000 0.493 442 T N -0.098 114.590 114.554 0.224 0.000 2.804 442 T HA 0.333 4.683 4.350 -0.000 0.000 0.290 442 T C 0.592 175.427 174.700 0.226 0.000 1.099 442 T CA -0.698 61.514 62.100 0.186 0.000 1.011 442 T CB 1.088 70.030 68.868 0.123 0.000 1.291 442 T HN 0.334 nan 8.240 nan 0.000 0.523 443 I N 0.788 121.486 120.570 0.214 0.000 2.423 443 I HA -0.038 4.132 4.170 -0.000 0.000 0.254 443 I C 1.931 178.217 176.117 0.282 0.000 1.151 443 I CA 1.535 63.004 61.300 0.281 0.000 1.421 443 I CB -0.461 37.693 38.000 0.257 0.000 1.079 443 I HN 0.502 nan 8.210 nan 0.000 0.431 444 K N 0.119 120.628 120.400 0.181 0.000 2.228 444 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 444 K C 2.281 178.994 176.600 0.188 0.000 1.051 444 K CA 1.290 57.656 56.287 0.133 0.000 0.960 444 K CB -0.600 31.952 32.500 0.086 0.000 0.743 444 K HN 0.546 nan 8.250 nan 0.000 0.458 445 S N 1.000 116.813 115.700 0.188 0.000 2.428 445 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 445 S C 1.393 176.193 174.600 0.333 0.000 1.014 445 S CA 0.812 59.127 58.200 0.192 0.000 0.957 445 S CB -0.077 63.131 63.200 0.013 0.000 0.784 445 S HN 0.103 nan 8.310 nan 0.000 0.499 446 D N 1.963 122.590 120.400 0.379 0.000 2.117 446 D HA -0.048 4.592 4.640 -0.000 0.000 0.197 446 D C 2.122 178.757 176.300 0.558 0.000 0.987 446 D CA 1.007 55.303 54.000 0.493 0.000 0.829 446 D CB -0.609 40.510 40.800 0.531 0.000 0.961 446 D HN 0.323 nan 8.370 nan 0.000 0.460 447 V N 1.046 121.143 119.914 0.305 0.000 2.287 447 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 447 V C 2.217 178.452 176.094 0.235 0.000 1.053 447 V CA 1.517 63.791 62.300 -0.043 0.000 1.027 447 V CB -0.547 31.103 31.823 -0.288 0.000 0.646 447 V HN 0.388 nan 8.190 nan 0.000 0.447 448 W N 1.205 122.610 121.300 0.175 0.000 2.317 448 W HA -0.245 4.415 4.660 -0.001 0.000 0.318 448 W C 2.579 179.331 176.519 0.389 0.000 1.227 448 W CA 2.413 59.941 57.345 0.306 0.000 1.269 448 W CB -0.660 28.950 29.460 0.250 0.000 1.155 448 W HN 0.343 nan 8.180 nan 0.000 0.484 449 S N 0.394 116.516 115.700 0.704 0.000 2.399 449 S HA -0.220 4.250 4.470 -0.000 0.000 0.231 449 S C 1.555 176.459 174.600 0.506 0.000 1.022 449 S CA 1.513 60.090 58.200 0.629 0.000 0.983 449 S CB -0.978 62.540 63.200 0.529 0.000 0.803 449 S HN 0.336 nan 8.310 nan 0.000 0.480 450 F N 2.578 122.722 119.950 0.323 0.000 2.186 450 F HA 0.019 4.547 4.527 0.001 0.000 0.299 450 F C 2.282 178.142 175.800 0.100 0.000 1.090 450 F CA 1.154 59.295 58.000 0.234 0.000 1.307 450 F CB -0.883 38.300 39.000 0.306 0.000 1.019 450 F HN 0.222 nan 8.300 nan 0.000 0.489 451 G N 1.394 110.262 108.800 0.112 0.000 2.476 451 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 451 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 451 G C 1.643 176.592 174.900 0.083 0.000 1.164 451 G CA 1.265 46.230 45.100 -0.226 0.000 0.768 451 G HN 0.374 nan 8.290 nan 0.000 0.560 452 I N 0.542 121.333 120.570 0.368 0.000 2.226 452 I HA -0.085 4.084 4.170 -0.000 0.000 0.245 452 I C 2.640 178.800 176.117 0.073 0.000 1.100 452 I CA 0.699 62.111 61.300 0.186 0.000 1.374 452 I CB -1.220 36.782 38.000 0.004 0.000 1.057 452 I HN 0.133 nan 8.210 nan 0.000 0.413 453 L N 1.316 122.616 121.223 0.129 0.000 2.081 453 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 453 L C 2.401 179.191 176.870 -0.135 0.000 1.080 453 L CA 1.728 56.599 54.840 0.052 0.000 0.754 453 L CB -1.009 41.051 42.059 0.001 0.000 0.893 453 L HN 0.143 nan 8.230 nan 0.000 0.433 454 L N -0.761 120.281 121.223 -0.300 0.000 2.079 454 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 454 L C 2.558 179.355 176.870 -0.121 0.000 1.081 454 L CA 1.907 56.581 54.840 -0.277 0.000 0.752 454 L CB -1.067 40.784 42.059 -0.346 0.000 0.896 454 L HN 0.548 nan 8.230 nan 0.000 0.433 455 T N -3.154 111.370 114.554 -0.050 0.000 2.788 455 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 455 T C 1.585 176.274 174.700 -0.019 0.000 1.044 455 T CA 1.335 63.424 62.100 -0.019 0.000 1.139 455 T CB -0.290 68.569 68.868 -0.015 0.000 0.867 455 T HN 0.399 nan 8.240 nan 0.000 0.454 456 E N 0.964 121.170 120.200 0.009 0.000 2.085 456 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 456 E C 2.277 178.896 176.600 0.031 0.000 0.994 456 E CA 1.262 57.694 56.400 0.054 0.000 0.801 456 E CB -0.353 29.434 29.700 0.146 0.000 0.743 456 E HN 0.488 nan 8.360 nan 0.000 0.453 457 L N 0.653 121.876 121.223 0.001 0.000 2.005 457 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 457 L C 2.853 179.725 176.870 0.004 0.000 1.072 457 L CA 1.715 56.555 54.840 0.001 0.000 0.744 457 L CB -0.671 41.367 42.059 -0.034 0.000 0.895 457 L HN 0.289 nan 8.230 nan 0.000 0.433 458 T N -4.822 109.723 114.554 -0.014 0.000 3.072 458 T HA -0.087 4.262 4.350 -0.000 0.000 0.266 458 T C 1.425 176.127 174.700 0.003 0.000 1.127 458 T CA 1.079 63.176 62.100 -0.004 0.000 1.107 458 T CB -0.558 68.302 68.868 -0.014 0.000 0.910 458 T HN 0.441 nan 8.240 nan 0.000 0.513 459 T N -1.068 113.487 114.554 0.001 0.000 3.105 459 T HA 0.303 4.653 4.350 -0.000 0.000 0.253 459 T C 0.499 175.202 174.700 0.005 0.000 1.047 459 T CA -0.618 61.481 62.100 -0.000 0.000 0.944 459 T CB -0.590 68.274 68.868 -0.007 0.000 1.016 459 T HN 0.453 nan 8.240 nan 0.000 0.544 460 K N 1.083 121.490 120.400 0.012 0.000 3.156 460 K HA -0.178 4.142 4.320 -0.000 0.000 0.266 460 K C 0.971 177.583 176.600 0.019 0.000 0.966 460 K CA 0.422 56.716 56.287 0.012 0.000 0.719 460 K CB -2.010 30.484 32.500 -0.009 0.000 1.333 460 K HN 0.920 nan 8.250 nan 0.000 0.468 461 G N -0.376 108.448 108.800 0.040 0.000 2.163 461 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.213 461 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.213 461 G C -0.074 174.868 174.900 0.071 0.000 0.991 461 G CA -0.239 44.899 45.100 0.064 0.000 0.653 461 G HN 0.180 nan 8.290 nan 0.000 0.518 462 R N 0.357 120.885 120.500 0.047 0.000 2.643 462 R HA 0.399 4.738 4.340 -0.000 0.000 0.270 462 R C 0.943 177.281 176.300 0.064 0.000 1.061 462 R CA -0.409 55.717 56.100 0.043 0.000 1.107 462 R CB 0.472 30.779 30.300 0.013 0.000 0.999 462 R HN 0.198 nan 8.270 nan 0.000 0.460 463 V N 5.823 125.783 119.914 0.078 0.000 2.673 463 V HA 0.029 4.148 4.120 -0.000 0.000 0.303 463 V C -1.460 174.605 176.094 -0.048 0.000 1.046 463 V CA -0.718 61.631 62.300 0.082 0.000 1.126 463 V CB 0.451 32.347 31.823 0.121 0.000 0.934 463 V HN 0.682 nan 8.190 nan 0.000 0.487 464 P HA 0.202 nan 4.420 nan 0.000 0.274 464 P C -0.798 176.411 177.300 -0.152 0.000 1.256 464 P CA -0.379 62.525 63.100 -0.327 0.000 0.795 464 P CB 0.105 31.439 31.700 -0.610 0.000 1.038 465 Y N -2.855 117.371 120.300 -0.124 0.000 2.988 465 Y HA -0.155 4.395 4.550 -0.001 0.000 0.193 465 Y C -1.663 174.205 175.900 -0.054 0.000 1.388 465 Y CA -0.299 57.764 58.100 -0.063 0.000 0.904 465 Y CB -2.674 35.735 38.460 -0.085 0.000 1.297 465 Y HN 0.342 nan 8.280 nan 0.000 0.432 466 P HA 0.214 nan 4.420 nan 0.000 0.267 466 P C 1.200 178.518 177.300 0.030 0.000 1.209 466 P CA 1.670 64.787 63.100 0.028 0.000 0.763 466 P CB 1.240 32.944 31.700 0.007 0.000 0.816 467 G N 2.381 111.195 108.800 0.023 0.000 2.195 467 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 467 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 467 G C 0.031 174.927 174.900 -0.005 0.000 0.984 467 G CA -0.190 44.914 45.100 0.007 0.000 0.633 467 G HN 0.485 nan 8.290 nan 0.000 0.525 468 M N 1.562 121.164 119.600 0.003 0.000 2.238 468 M HA 0.575 5.055 4.480 -0.000 0.000 0.350 468 M C 0.940 177.222 176.300 -0.029 0.000 1.138 468 M CA -0.927 54.353 55.300 -0.033 0.000 1.040 468 M CB 2.058 34.625 32.600 -0.056 0.000 1.639 468 M HN 0.323 nan 8.290 nan 0.000 0.451 469 V N 0.433 120.320 119.914 -0.045 0.000 3.214 469 V HA 0.281 4.400 4.120 -0.000 0.000 0.306 469 V C 0.996 177.050 176.094 -0.066 0.000 1.078 469 V CA -0.650 61.628 62.300 -0.036 0.000 1.077 469 V CB 0.377 32.182 31.823 -0.031 0.000 1.121 469 V HN 0.841 nan 8.190 nan 0.000 0.468 470 N N 0.873 119.545 118.700 -0.047 0.000 2.094 470 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 470 N C 1.696 177.144 175.510 -0.103 0.000 1.023 470 N CA 2.040 55.049 53.050 -0.069 0.000 0.857 470 N CB -0.817 37.655 38.487 -0.025 0.000 1.013 470 N HN 0.792 nan 8.380 nan 0.000 0.426 471 R N 1.471 121.922 120.500 -0.082 0.000 2.092 471 R HA -0.004 4.335 4.340 -0.000 0.000 0.231 471 R C 1.928 178.161 176.300 -0.112 0.000 1.119 471 R CA 1.320 57.368 56.100 -0.087 0.000 0.970 471 R CB -0.442 29.820 30.300 -0.063 0.000 0.864 471 R HN 0.403 nan 8.270 nan 0.000 0.440 472 E N -0.672 119.456 120.200 -0.119 0.000 2.106 472 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 472 E C 1.656 178.132 176.600 -0.207 0.000 0.984 472 E CA 1.346 57.660 56.400 -0.143 0.000 0.806 472 E CB 0.107 29.730 29.700 -0.129 0.000 0.750 472 E HN 0.191 nan 8.360 nan 0.000 0.458 473 V N 1.292 121.047 119.914 -0.264 0.000 2.295 473 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 473 V C 2.498 178.386 176.094 -0.344 0.000 1.049 473 V CA 1.532 63.564 62.300 -0.448 0.000 1.024 473 V CB -0.463 30.982 31.823 -0.629 0.000 0.648 473 V HN 0.358 nan 8.190 nan 0.000 0.447 474 L N -0.131 120.943 121.223 -0.249 0.000 2.013 474 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 474 L C 2.447 179.230 176.870 -0.145 0.000 1.073 474 L CA 1.980 56.706 54.840 -0.190 0.000 0.753 474 L CB -0.627 41.338 42.059 -0.158 0.000 0.890 474 L HN 0.391 nan 8.230 nan 0.000 0.432 475 D N -0.930 119.393 120.400 -0.128 0.000 2.097 475 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 475 D C 2.332 178.587 176.300 -0.076 0.000 0.989 475 D CA 1.000 54.944 54.000 -0.093 0.000 0.827 475 D CB -0.204 40.544 40.800 -0.086 0.000 0.966 475 D HN 0.266 nan 8.370 nan 0.000 0.456 476 Q N 0.294 120.032 119.800 -0.102 0.000 2.079 476 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 476 Q C 2.509 178.545 176.000 0.060 0.000 0.974 476 Q CA 0.487 56.256 55.803 -0.058 0.000 0.840 476 Q CB -0.422 28.194 28.738 -0.202 0.000 0.898 476 Q HN 0.218 nan 8.270 nan 0.000 0.430 477 V N 1.605 121.537 119.914 0.029 0.000 2.358 477 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 477 V C 2.214 178.349 176.094 0.068 0.000 1.047 477 V CA 1.480 63.839 62.300 0.100 0.000 1.035 477 V CB -0.429 31.427 31.823 0.055 0.000 0.658 477 V HN 0.268 nan 8.190 nan 0.000 0.452 478 E N 0.576 120.774 120.200 -0.002 0.000 2.171 478 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 478 E C 2.144 178.759 176.600 0.026 0.000 0.997 478 E CA 1.100 57.496 56.400 -0.005 0.000 0.810 478 E CB -0.253 29.422 29.700 -0.041 0.000 0.738 478 E HN 0.592 nan 8.360 nan 0.000 0.467 479 R N -0.680 119.842 120.500 0.037 0.000 2.356 479 R HA 0.152 4.492 4.340 -0.000 0.000 0.234 479 R C 1.126 177.475 176.300 0.082 0.000 0.929 479 R CA 0.516 56.646 56.100 0.050 0.000 1.084 479 R CB 0.417 30.738 30.300 0.035 0.000 1.105 479 R HN 0.202 nan 8.270 nan 0.000 0.515 480 G N 0.655 109.516 108.800 0.103 0.000 2.176 480 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.232 480 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.232 480 G C -0.062 174.917 174.900 0.132 0.000 0.986 480 G CA -0.159 45.008 45.100 0.111 0.000 0.643 480 G HN 0.439 nan 8.290 nan 0.000 0.522 481 Y N 2.716 123.041 120.300 0.043 0.000 2.702 481 Y HA 0.501 5.051 4.550 -0.000 0.000 0.336 481 Y C 0.644 176.576 175.900 0.054 0.000 1.235 481 Y CA 0.130 58.257 58.100 0.046 0.000 1.492 481 Y CB 0.485 38.964 38.460 0.032 0.000 1.308 481 Y HN 0.232 nan 8.280 nan 0.000 0.589 482 R N 6.026 126.098 120.500 -0.713 0.000 2.725 482 R HA 0.320 4.660 4.340 -0.000 0.000 0.277 482 R C -0.775 174.969 176.300 -0.927 0.000 0.987 482 R CA -1.219 54.516 56.100 -0.609 0.000 0.901 482 R CB 1.725 31.917 30.300 -0.179 0.000 1.207 482 R HN 0.869 nan 8.270 nan 0.000 0.463 483 M N 4.151 123.349 119.600 -0.669 0.000 2.248 483 M HA 0.038 4.517 4.480 -0.000 0.000 0.343 483 M C -1.604 174.659 176.300 -0.062 0.000 1.243 483 M CA -0.407 54.672 55.300 -0.369 0.000 1.025 483 M CB 0.326 32.671 32.600 -0.426 0.000 1.759 483 M HN 0.218 nan 8.290 nan 0.000 0.452 484 P HA 0.080 nan 4.420 nan 0.000 0.279 484 P C -0.802 176.208 177.300 -0.483 0.000 1.282 484 P CA -0.713 62.257 63.100 -0.216 0.000 0.788 484 P CB 0.478 32.096 31.700 -0.136 0.000 1.139 485 C N 1.705 120.479 119.300 -0.876 0.000 2.651 485 C HA 0.210 4.670 4.460 -0.000 0.000 0.410 485 C C -1.921 172.920 174.990 -0.248 0.000 1.372 485 C CA -1.018 57.578 59.018 -0.702 0.000 1.707 485 C CB -1.757 25.687 27.740 -0.493 0.000 2.501 485 C HN 0.383 nan 8.230 nan 0.000 0.598 486 P HA 0.156 nan 4.420 nan 0.000 0.266 486 P C -2.432 174.842 177.300 -0.043 0.000 1.193 486 P CA -0.463 62.600 63.100 -0.062 0.000 0.770 486 P CB -0.148 31.535 31.700 -0.029 0.000 0.836 487 P HA -0.080 nan 4.420 nan 0.000 0.260 487 P C 0.207 177.512 177.300 0.008 0.000 1.172 487 P CA 0.849 63.941 63.100 -0.013 0.000 0.760 487 P CB -0.051 31.644 31.700 -0.010 0.000 0.773 488 E N -1.619 118.592 120.200 0.018 0.000 3.799 488 E HA -0.263 4.087 4.350 -0.000 0.000 0.320 488 E C 0.125 176.771 176.600 0.077 0.000 0.760 488 E CA 0.527 56.956 56.400 0.048 0.000 1.153 488 E CB -1.673 28.060 29.700 0.055 0.000 1.589 488 E HN 0.533 nan 8.360 nan 0.000 0.448 489 C N 1.929 121.262 119.300 0.055 0.000 2.499 489 C HA 0.346 4.806 4.460 -0.000 0.000 0.386 489 C C -2.048 172.998 174.990 0.093 0.000 1.293 489 C CA -1.702 57.361 59.018 0.074 0.000 1.884 489 C CB -0.187 27.575 27.740 0.036 0.000 2.509 489 C HN 0.024 nan 8.230 nan 0.000 0.566 490 P HA 0.089 nan 4.420 nan 0.000 0.265 490 P C 0.686 178.071 177.300 0.142 0.000 1.193 490 P CA 0.369 63.563 63.100 0.156 0.000 0.765 490 P CB 0.476 32.315 31.700 0.233 0.000 0.823 491 E N 1.397 121.666 120.200 0.115 0.000 2.171 491 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 491 E C 1.700 178.383 176.600 0.140 0.000 0.997 491 E CA 1.915 58.391 56.400 0.126 0.000 0.810 491 E CB -0.509 29.246 29.700 0.092 0.000 0.738 491 E HN 0.572 nan 8.360 nan 0.000 0.467 492 S N 0.339 116.136 115.700 0.161 0.000 2.428 492 S HA -0.094 4.376 4.470 -0.000 0.000 0.230 492 S C 1.967 176.728 174.600 0.268 0.000 1.014 492 S CA 0.514 58.841 58.200 0.212 0.000 0.957 492 S CB -0.179 63.161 63.200 0.234 0.000 0.784 492 S HN 0.119 nan 8.310 nan 0.000 0.499 493 L N 1.676 123.047 121.223 0.247 0.000 2.131 493 L HA 0.119 4.459 4.340 -0.000 0.000 0.206 493 L C 2.442 179.300 176.870 -0.019 0.000 1.087 493 L CA 1.671 56.571 54.840 0.100 0.000 0.767 493 L CB -1.010 41.052 42.059 0.004 0.000 0.917 493 L HN 0.510 nan 8.230 nan 0.000 0.441 494 H N -1.094 117.935 119.070 -0.068 0.000 2.457 494 H HA -0.122 4.434 4.556 0.000 0.000 0.294 494 H C 1.222 176.436 175.328 -0.191 0.000 1.064 494 H CA 1.342 57.309 56.048 -0.135 0.000 1.330 494 H CB 0.396 30.117 29.762 -0.069 0.000 1.395 494 H HN 0.352 nan 8.280 nan 0.000 0.541 495 D N 0.783 121.064 120.400 -0.200 0.000 2.144 495 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 495 D C 2.356 178.429 176.300 -0.380 0.000 0.984 495 D CA 0.452 54.292 54.000 -0.266 0.000 0.834 495 D CB -0.197 40.539 40.800 -0.107 0.000 0.955 495 D HN 0.327 nan 8.370 nan 0.000 0.465 496 L N 0.390 121.382 121.223 -0.385 0.000 2.005 496 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 496 L C 2.362 178.886 176.870 -0.578 0.000 1.072 496 L CA 1.349 55.892 54.840 -0.496 0.000 0.744 496 L CB -0.379 41.353 42.059 -0.545 0.000 0.895 496 L HN -0.051 nan 8.230 nan 0.000 0.433 497 M N -1.472 117.713 119.600 -0.692 0.000 2.151 497 M HA -0.388 4.092 4.480 -0.000 0.000 0.256 497 M C 2.410 177.760 176.300 -1.583 0.000 1.072 497 M CA 2.411 56.960 55.300 -1.253 0.000 1.090 497 M CB -1.244 30.557 32.600 -1.332 0.000 1.294 497 M HN 0.409 nan 8.290 nan 0.000 0.415 498 C N 0.175 118.825 119.300 -1.083 0.000 2.413 498 C HA -0.174 4.286 4.460 -0.000 0.000 0.277 498 C C 2.705 177.436 174.990 -0.432 0.000 1.265 498 C CA 1.019 59.666 59.018 -0.618 0.000 1.752 498 C CB -1.313 26.156 27.740 -0.451 0.000 1.998 498 C HN 0.581 nan 8.230 nan 0.000 0.489 499 Q N -0.668 118.872 119.800 -0.433 0.000 2.096 499 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 499 Q C 2.311 178.119 176.000 -0.320 0.000 0.982 499 Q CA 1.841 57.452 55.803 -0.320 0.000 0.850 499 Q CB -0.384 28.165 28.738 -0.315 0.000 0.901 499 Q HN 0.721 nan 8.270 nan 0.000 0.422 500 C N -0.520 118.492 119.300 -0.480 0.000 2.419 500 C HA -0.109 4.351 4.460 -0.000 0.000 0.281 500 C C 1.324 176.142 174.990 -0.286 0.000 1.336 500 C CA 0.135 58.905 59.018 -0.414 0.000 1.770 500 C CB -0.779 26.620 27.740 -0.568 0.000 1.929 500 C HN 0.625 nan 8.230 nan 0.000 0.509 501 W N 1.023 122.056 121.300 -0.444 0.000 3.223 501 W HA 0.328 4.988 4.660 -0.000 0.000 0.389 501 W C 0.703 177.102 176.519 -0.199 0.000 1.118 501 W CA -1.039 55.870 57.345 -0.727 0.000 1.902 501 W CB -1.027 27.815 29.460 -1.029 0.000 1.094 501 W HN 0.302 nan 8.180 nan 0.000 0.666 502 R N 1.337 121.894 120.500 0.095 0.000 2.583 502 R HA -0.089 4.251 4.340 -0.000 0.000 0.274 502 R C 1.718 178.171 176.300 0.255 0.000 0.998 502 R CA 0.310 56.483 56.100 0.123 0.000 1.081 502 R CB 0.753 31.072 30.300 0.031 0.000 0.940 502 R HN -0.159 nan 8.270 nan 0.000 0.413 503 K N 2.674 123.197 120.400 0.205 0.000 2.032 503 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 503 K C 0.161 176.843 176.600 0.137 0.000 1.048 503 K CA 1.607 58.009 56.287 0.193 0.000 0.927 503 K CB 0.125 32.697 32.500 0.121 0.000 0.712 503 K HN 0.565 nan 8.250 nan 0.000 0.441 504 E N 0.459 120.715 120.200 0.093 0.000 2.194 504 E HA 0.086 4.436 4.350 -0.000 0.000 0.284 504 E C -2.273 174.367 176.600 0.066 0.000 1.035 504 E CA -2.242 54.195 56.400 0.061 0.000 0.836 504 E CB 1.063 30.782 29.700 0.032 0.000 1.070 504 E HN 0.078 nan 8.360 nan 0.000 0.401 505 P HA -0.230 nan 4.420 nan 0.000 0.216 505 P C 1.344 178.665 177.300 0.035 0.000 1.150 505 P CA 1.542 64.683 63.100 0.068 0.000 0.837 505 P CB 0.213 31.945 31.700 0.053 0.000 0.786 506 E N 0.061 120.271 120.200 0.018 0.000 2.268 506 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 506 E C 1.110 177.693 176.600 -0.028 0.000 0.995 506 E CA 1.182 57.580 56.400 -0.003 0.000 0.836 506 E CB -0.687 29.012 29.700 -0.002 0.000 0.763 506 E HN 0.245 nan 8.360 nan 0.000 0.491 507 E N 0.993 121.178 120.200 -0.025 0.000 2.481 507 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 507 E C 0.252 176.797 176.600 -0.091 0.000 1.047 507 E CA 0.064 56.431 56.400 -0.056 0.000 0.867 507 E CB 0.088 29.765 29.700 -0.039 0.000 0.858 507 E HN 0.285 nan 8.360 nan 0.000 0.513 508 R N 1.860 122.317 120.500 -0.072 0.000 2.539 508 R HA 0.180 4.520 4.340 -0.000 0.000 0.275 508 R C -2.091 174.094 176.300 -0.191 0.000 1.077 508 R CA -1.531 54.500 56.100 -0.115 0.000 1.097 508 R CB 0.028 30.300 30.300 -0.047 0.000 1.018 508 R HN -0.048 nan 8.270 nan 0.000 0.483 509 P HA -0.028 nan 4.420 nan 0.000 0.272 509 P C -0.299 176.841 177.300 -0.268 0.000 1.240 509 P CA -0.258 62.645 63.100 -0.329 0.000 0.791 509 P CB 0.383 31.870 31.700 -0.355 0.000 0.978 510 T N -2.287 112.156 114.554 -0.184 0.000 2.828 510 T HA 0.204 4.554 4.350 -0.000 0.000 0.290 510 T C 1.040 175.645 174.700 -0.158 0.000 1.019 510 T CA -0.196 61.837 62.100 -0.111 0.000 1.031 510 T CB -0.102 68.773 68.868 0.011 0.000 1.001 510 T HN 0.101 nan 8.240 nan 0.000 0.531 511 F N 0.083 119.995 119.950 -0.063 0.000 2.293 511 F HA 0.076 4.602 4.527 -0.001 0.000 0.300 511 F C 2.568 178.327 175.800 -0.067 0.000 1.086 511 F CA 1.301 59.217 58.000 -0.140 0.000 1.375 511 F CB -0.509 38.402 39.000 -0.148 0.000 1.045 511 F HN 0.820 nan 8.300 nan 0.000 0.516 512 E N -0.588 119.706 120.200 0.157 0.000 2.031 512 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 512 E C 2.205 178.882 176.600 0.128 0.000 0.994 512 E CA 1.516 57.992 56.400 0.126 0.000 0.800 512 E CB -0.448 29.322 29.700 0.116 0.000 0.752 512 E HN 0.490 nan 8.360 nan 0.000 0.447 513 Y N 0.932 121.228 120.300 -0.007 0.000 2.097 513 Y HA -0.271 4.278 4.550 -0.001 0.000 0.282 513 Y C 2.050 177.953 175.900 0.005 0.000 1.152 513 Y CA 1.997 60.091 58.100 -0.011 0.000 1.136 513 Y CB -0.181 38.241 38.460 -0.064 0.000 0.975 513 Y HN 0.052 nan 8.280 nan 0.000 0.498 514 L N 0.104 121.388 121.223 0.101 0.000 2.012 514 L HA -0.317 4.023 4.340 -0.000 0.000 0.210 514 L C 2.695 179.593 176.870 0.046 0.000 1.073 514 L CA 2.016 56.855 54.840 -0.000 0.000 0.748 514 L CB -0.839 41.076 42.059 -0.240 0.000 0.891 514 L HN 0.369 nan 8.230 nan 0.000 0.431 515 Q N 0.138 119.962 119.800 0.039 0.000 2.061 515 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 515 Q C 2.271 178.307 176.000 0.060 0.000 0.984 515 Q CA 2.052 57.895 55.803 0.067 0.000 0.846 515 Q CB -0.115 28.666 28.738 0.072 0.000 0.902 515 Q HN 0.513 nan 8.270 nan 0.000 0.421 516 A N 0.356 123.192 122.820 0.027 0.000 1.877 516 A HA -0.186 4.133 4.320 -0.000 0.000 0.216 516 A C 1.889 179.458 177.584 -0.025 0.000 1.186 516 A CA 1.322 53.352 52.037 -0.011 0.000 0.620 516 A CB -1.094 17.878 19.000 -0.047 0.000 0.822 516 A HN 0.639 nan 8.150 nan 0.000 0.443 517 F N 0.458 120.276 119.950 -0.219 0.000 2.126 517 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 517 F C 1.853 177.629 175.800 -0.040 0.000 1.096 517 F CA 1.911 59.799 58.000 -0.187 0.000 1.255 517 F CB -0.160 38.676 39.000 -0.274 0.000 0.997 517 F HN 0.145 nan 8.300 nan 0.000 0.479 518 L N -0.296 121.021 121.223 0.156 0.000 2.095 518 L HA -0.107 4.233 4.340 -0.000 0.000 0.204 518 L C 2.352 179.244 176.870 0.036 0.000 1.080 518 L CA 1.154 56.040 54.840 0.077 0.000 0.759 518 L CB -0.713 41.436 42.059 0.149 0.000 0.914 518 L HN 0.077 nan 8.230 nan 0.000 0.439 519 E N 0.205 120.433 120.200 0.047 0.000 2.130 519 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 519 E C 1.048 177.668 176.600 0.033 0.000 0.998 519 E CA 1.486 57.916 56.400 0.050 0.000 0.806 519 E CB 0.033 29.758 29.700 0.041 0.000 0.738 519 E HN 0.416 nan 8.360 nan 0.000 0.459 520 D N -1.158 119.222 120.400 -0.033 0.000 2.349 520 D HA -0.032 4.608 4.640 -0.000 0.000 0.214 520 D C 1.043 177.254 176.300 -0.148 0.000 1.063 520 D CA -0.003 53.951 54.000 -0.076 0.000 0.847 520 D CB -0.040 40.688 40.800 -0.120 0.000 0.933 520 D HN 0.165 nan 8.370 nan 0.000 0.513 521 Y N 0.564 120.640 120.300 -0.373 0.000 2.102 521 Y HA -0.290 4.259 4.550 -0.000 0.000 0.280 521 Y C 1.301 176.856 175.900 -0.575 0.000 1.178 521 Y CA 1.676 59.388 58.100 -0.646 0.000 1.146 521 Y CB -0.376 37.614 38.460 -0.783 0.000 0.968 521 Y HN -0.076 nan 8.280 nan 0.000 0.504 522 F N -1.070 118.812 119.950 -0.113 0.000 2.802 522 F HA -0.004 4.523 4.527 -0.001 0.000 0.300 522 F C 1.902 177.621 175.800 -0.135 0.000 1.168 522 F CA 1.108 59.020 58.000 -0.146 0.000 1.433 522 F CB -0.233 38.742 39.000 -0.042 0.000 1.115 522 F HN -0.021 nan 8.300 nan 0.000 0.582 523 T N -2.571 111.947 114.554 -0.060 0.000 3.114 523 T HA -0.006 4.344 4.350 -0.000 0.000 0.240 523 T C 2.010 176.635 174.700 -0.125 0.000 0.983 523 T CA 0.734 62.801 62.100 -0.054 0.000 1.151 523 T CB 0.012 68.866 68.868 -0.024 0.000 0.974 523 T HN -0.010 nan 8.240 nan 0.000 0.442 524 S N 0.998 116.582 115.700 -0.192 0.000 2.458 524 S HA 0.049 4.519 4.470 -0.000 0.000 0.223 524 S C 1.842 176.280 174.600 -0.270 0.000 1.019 524 S CA 0.847 58.926 58.200 -0.202 0.000 0.937 524 S CB -0.005 63.073 63.200 -0.204 0.000 0.788 524 S HN 0.452 nan 8.310 nan 0.000 0.511 525 T N 0.410 114.693 114.554 -0.451 0.000 3.125 525 T HA 0.188 4.537 4.350 -0.000 0.000 0.252 525 T C 0.189 174.558 174.700 -0.552 0.000 0.981 525 T CA 0.100 61.879 62.100 -0.535 0.000 1.069 525 T CB 0.291 68.674 68.868 -0.808 0.000 1.091 525 T HN 0.045 nan 8.240 nan 0.000 0.460 526 E N 2.000 121.750 120.200 -0.749 0.000 3.588 526 E HA 0.216 4.565 4.350 -0.000 0.000 0.213 526 E C -2.088 174.424 176.600 -0.146 0.000 1.168 526 E CA -1.604 54.533 56.400 -0.437 0.000 1.254 526 E CB 1.185 30.557 29.700 -0.548 0.000 1.302 526 E HN 0.331 nan 8.360 nan 0.000 0.429 527 P HA -0.097 nan 4.420 nan 0.000 0.226 527 P C 0.514 177.850 177.300 0.059 0.000 1.153 527 P CA 0.832 63.931 63.100 -0.001 0.000 0.777 527 P CB 0.529 32.210 31.700 -0.031 0.000 0.794 528 Q N -0.760 119.071 119.800 0.052 0.000 2.225 528 Q HA 0.089 4.429 4.340 -0.000 0.000 0.259 528 Q C -0.169 175.891 176.000 0.100 0.000 0.872 528 Q CA -0.741 55.096 55.803 0.057 0.000 1.042 528 Q CB -0.201 28.547 28.738 0.018 0.000 1.142 528 Q HN 0.345 nan 8.270 nan 0.000 0.463 529 Y N 1.679 122.025 120.300 0.076 0.000 2.620 529 Y HA 0.063 4.612 4.550 -0.001 0.000 0.330 529 Y C -0.325 175.628 175.900 0.087 0.000 1.186 529 Y CA 0.287 58.466 58.100 0.132 0.000 1.467 529 Y CB 0.510 39.163 38.460 0.321 0.000 1.262 529 Y HN 0.021 nan 8.280 nan 0.000 0.550 530 Q N 7.780 127.156 119.800 -0.708 0.000 2.356 530 Q HA 0.485 4.825 4.340 -0.000 0.000 0.270 530 Q C -2.654 172.787 176.000 -0.932 0.000 1.058 530 Q CA -2.347 53.041 55.803 -0.692 0.000 0.802 530 Q CB 1.920 30.489 28.738 -0.282 0.000 1.303 530 Q HN 0.498 nan 8.270 nan 0.000 0.444 531 P HA 0.269 nan 4.420 nan 0.000 0.271 531 P C -0.514 176.705 177.300 -0.136 0.000 1.218 531 P CA -0.121 62.797 63.100 -0.303 0.000 0.780 531 P CB 1.041 32.699 31.700 -0.071 0.000 0.901 532 G N 0.578 109.362 108.800 -0.026 0.000 3.008 532 G HA2 0.171 4.130 3.960 -0.000 0.000 0.181 532 G HA3 0.171 4.130 3.960 -0.000 0.000 0.181 532 G C 0.682 175.588 174.900 0.011 0.000 1.309 532 G CA -0.328 44.767 45.100 -0.008 0.000 1.009 532 G HN 0.485 nan 8.290 nan 0.000 0.584 533 E N -0.729 119.477 120.200 0.009 0.000 2.110 533 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 533 E C 1.381 177.986 176.600 0.009 0.000 0.988 533 E CA 1.719 58.122 56.400 0.005 0.000 0.804 533 E CB 0.057 29.756 29.700 -0.001 0.000 0.745 533 E HN 0.440 nan 8.360 nan 0.000 0.458 534 N N -1.269 117.445 118.700 0.024 0.000 2.272 534 N HA 0.169 4.909 4.740 -0.000 0.000 0.228 534 N C 0.000 175.545 175.510 0.058 0.000 1.206 534 N CA 0.012 53.076 53.050 0.023 0.000 0.855 534 N CB 1.158 39.649 38.487 0.008 0.000 1.248 534 N HN 0.060 nan 8.380 nan 0.000 0.476 535 L N 0.000 121.282 121.223 0.099 0.000 2.949 535 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 535 L CA 0.000 54.940 54.840 0.167 0.000 0.813 535 L CB 0.000 42.156 42.059 0.161 0.000 0.961 535 L HN 0.000 nan 8.230 nan 0.000 0.502