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 3b2u_1_I DATA FIRST_RESID 310 DATA SEQUENCE KKVcNGIGIG EFKDSLSINA TNIKHFKNcT SISGDLHILP VAFRGDSFTH DATA SEQUENCE TPPLDPQELD ILKTVKEITG FLLIQAWPEN RTDLHAFENL EIIRGRTKQH DATA SEQUENCE GQFSLAVVSL NITSLGLRSL KEISDGDVII SGNKNLcYAN TINWKKLFGT DATA SEQUENCE SGQKTKIISN RGENScKATG QVcHALcSPE GcWGPEPRDc VSC 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 310 K HA 0.000 nan 4.320 nan 0.000 0.191 310 K C 0.000 176.614 176.600 0.024 0.000 0.988 310 K CA 0.000 56.300 56.287 0.022 0.000 0.838 310 K CB 0.000 32.510 32.500 0.017 0.000 1.064 311 K N 1.515 121.934 120.400 0.031 0.000 2.507 311 K HA 0.428 4.748 4.320 0.000 0.000 0.251 311 K C -1.295 175.329 176.600 0.040 0.000 0.943 311 K CA -0.658 55.648 56.287 0.032 0.000 0.794 311 K CB 2.415 34.935 32.500 0.033 0.000 1.188 311 K HN -0.010 nan 8.250 nan 0.000 0.428 312 V N 3.797 123.730 119.914 0.032 0.000 2.427 312 V HA 0.486 4.606 4.120 0.000 0.000 0.286 312 V C -0.393 175.720 176.094 0.031 0.000 1.034 312 V CA -0.613 61.709 62.300 0.037 0.000 0.893 312 V CB 1.210 33.050 31.823 0.029 0.000 0.982 312 V HN 0.858 nan 8.190 nan 0.000 0.452 313 c N 3.390 122.021 118.600 0.051 0.000 2.898 313 c HA 0.502 5.072 4.570 0.000 0.000 0.304 313 c C 0.137 174.273 174.090 0.077 0.000 1.237 313 c CA -1.269 55.083 56.329 0.038 0.000 1.529 313 c CB 1.851 44.379 42.510 0.030 0.000 2.021 313 c HN 0.854 nan 8.230 nan 0.000 0.474 314 N N 0.506 119.245 118.700 0.065 0.000 2.340 314 N HA 0.429 5.170 4.740 0.000 0.000 0.236 314 N C 0.269 175.964 175.510 0.309 0.000 1.296 314 N CA 0.493 53.629 53.050 0.143 0.000 0.896 314 N CB 0.550 39.085 38.487 0.080 0.000 1.127 314 N HN 0.987 nan 8.380 nan 0.000 0.442 315 G N -0.326 108.647 108.800 0.288 0.000 2.644 315 G HA2 0.489 4.449 3.960 0.000 0.000 0.307 315 G HA3 0.489 4.449 3.960 0.000 0.000 0.307 315 G C -0.157 174.887 174.900 0.241 0.000 1.250 315 G CA -0.592 44.678 45.100 0.283 0.000 0.996 315 G HN 0.399 nan 8.290 nan 0.000 0.489 316 I N 1.219 121.832 120.570 0.072 0.000 2.662 316 I HA 0.247 4.417 4.170 0.000 0.000 0.285 316 I C 1.496 177.553 176.117 -0.100 0.000 1.161 316 I CA 1.809 63.078 61.300 -0.052 0.000 1.415 316 I CB 0.032 37.893 38.000 -0.231 0.000 1.385 316 I HN 1.063 nan 8.210 nan 0.000 0.552 317 G N 6.388 115.183 108.800 -0.008 0.000 2.184 317 G HA2 -0.169 3.792 3.960 0.000 0.000 0.206 317 G HA3 -0.169 3.792 3.960 0.000 0.000 0.206 317 G C -0.019 174.905 174.900 0.040 0.000 0.995 317 G CA 0.068 45.154 45.100 -0.024 0.000 0.651 317 G HN 0.708 nan 8.290 nan 0.000 0.511 318 I N -3.500 117.120 120.570 0.084 0.000 2.994 318 I HA 0.815 4.985 4.170 0.000 0.000 0.306 318 I C 1.170 177.306 176.117 0.032 0.000 1.195 318 I CA -0.170 61.163 61.300 0.056 0.000 1.001 318 I CB 1.771 39.801 38.000 0.051 0.000 1.244 318 I HN 1.598 nan 8.210 nan 0.000 0.437 319 G N 3.879 112.665 108.800 -0.023 0.000 2.629 319 G HA2 -0.382 3.578 3.960 0.000 0.000 0.313 319 G HA3 -0.382 3.578 3.960 0.000 0.000 0.313 319 G C 0.631 175.431 174.900 -0.166 0.000 1.217 319 G CA 0.996 46.039 45.100 -0.094 0.000 0.994 319 G HN 1.146 nan 8.290 nan 0.000 0.549 320 E N 0.209 120.202 120.200 -0.346 0.000 2.409 320 E HA 0.148 4.498 4.350 0.000 0.000 0.198 320 E C 1.657 177.935 176.600 -0.535 0.000 1.024 320 E CA 1.360 57.441 56.400 -0.531 0.000 0.861 320 E CB -0.144 29.063 29.700 -0.821 0.000 0.788 320 E HN 0.553 nan 8.360 nan 0.000 0.521 321 F N 0.803 120.717 119.950 -0.059 0.000 2.735 321 F HA 0.313 4.840 4.527 0.000 0.000 0.304 321 F C 1.034 176.819 175.800 -0.025 0.000 1.119 321 F CA -0.640 57.347 58.000 -0.022 0.000 1.280 321 F CB 0.504 39.521 39.000 0.028 0.000 0.994 321 F HN -0.090 nan 8.300 nan 0.000 0.520 322 K N 0.058 120.508 120.400 0.083 0.000 2.202 322 K HA 0.283 4.603 4.320 0.000 0.000 0.264 322 K C 0.726 177.352 176.600 0.044 0.000 1.010 322 K CA 0.189 56.505 56.287 0.048 0.000 0.940 322 K CB -0.281 32.228 32.500 0.015 0.000 0.983 322 K HN 0.345 nan 8.250 nan 0.000 0.475 323 D N -0.978 119.442 120.400 0.034 0.000 2.978 323 D HA -0.131 4.509 4.640 0.000 0.000 0.205 323 D C -0.291 176.034 176.300 0.041 0.000 1.093 323 D CA 1.844 55.864 54.000 0.034 0.000 1.006 323 D CB -1.816 39.002 40.800 0.030 0.000 1.116 323 D HN 0.537 nan 8.370 nan 0.000 0.419 324 S N 0.467 116.198 115.700 0.051 0.000 2.513 324 S HA 0.308 4.778 4.470 0.000 0.000 0.276 324 S C 1.334 175.927 174.600 -0.012 0.000 1.254 324 S CA -0.810 57.417 58.200 0.047 0.000 1.053 324 S CB 1.851 65.113 63.200 0.104 0.000 0.958 324 S HN 0.021 nan 8.310 nan 0.000 0.491 325 L N 2.441 123.664 121.223 -0.000 0.000 2.072 325 L HA 0.169 4.509 4.340 0.000 0.000 0.205 325 L C 1.323 178.176 176.870 -0.028 0.000 1.079 325 L CA 1.455 56.294 54.840 -0.003 0.000 0.752 325 L CB -0.629 41.453 42.059 0.039 0.000 0.906 325 L HN 0.733 nan 8.230 nan 0.000 0.436 326 S N -2.345 113.339 115.700 -0.026 0.000 2.651 326 S HA 0.509 4.979 4.470 0.000 0.000 0.279 326 S C -0.516 174.033 174.600 -0.085 0.000 1.148 326 S CA -0.851 57.336 58.200 -0.023 0.000 0.837 326 S CB 0.644 63.847 63.200 0.004 0.000 1.138 326 S HN -0.047 nan 8.310 nan 0.000 0.478 327 I N 3.675 124.170 120.570 -0.125 0.000 2.815 327 I HA 0.179 4.350 4.170 0.000 0.000 0.291 327 I C 0.268 176.285 176.117 -0.168 0.000 1.209 327 I CA 0.640 61.822 61.300 -0.197 0.000 1.431 327 I CB -0.009 37.832 38.000 -0.264 0.000 1.351 327 I HN 0.805 nan 8.210 nan 0.000 0.585 328 N N 3.808 122.428 118.700 -0.133 0.000 2.927 328 N HA 0.464 5.204 4.740 0.000 0.000 0.248 328 N C 0.114 175.578 175.510 -0.077 0.000 1.443 328 N CA -0.308 52.668 53.050 -0.124 0.000 0.870 328 N CB 0.842 39.282 38.487 -0.078 0.000 1.444 328 N HN 0.392 nan 8.380 nan 0.000 0.519 329 A N -0.173 122.599 122.820 -0.080 0.000 1.940 329 A HA -0.208 4.112 4.320 0.000 0.000 0.221 329 A C 1.730 179.312 177.584 -0.004 0.000 1.190 329 A CA 2.698 54.708 52.037 -0.046 0.000 0.647 329 A CB -1.632 17.345 19.000 -0.039 0.000 0.821 329 A HN 0.778 nan 8.150 nan 0.000 0.457 330 T N 0.382 114.951 114.554 0.026 0.000 2.857 330 T HA -0.099 4.251 4.350 0.000 0.000 0.266 330 T C 1.656 176.440 174.700 0.141 0.000 1.048 330 T CA 1.534 63.677 62.100 0.071 0.000 1.139 330 T CB -0.374 68.546 68.868 0.086 0.000 0.874 330 T HN 0.911 nan 8.240 nan 0.000 0.455 331 N N 0.868 119.669 118.700 0.169 0.000 2.388 331 N HA 0.157 4.898 4.740 0.000 0.000 0.176 331 N C 1.664 177.358 175.510 0.307 0.000 1.062 331 N CA 0.091 53.341 53.050 0.333 0.000 0.895 331 N CB -0.737 37.950 38.487 0.334 0.000 1.018 331 N HN 0.304 nan 8.380 nan 0.000 0.456 332 I N 0.687 121.347 120.570 0.150 0.000 2.248 332 I HA -0.316 3.855 4.170 0.000 0.000 0.248 332 I C 2.502 178.719 176.117 0.166 0.000 1.107 332 I CA 1.798 63.188 61.300 0.151 0.000 1.373 332 I CB -0.300 37.695 38.000 -0.008 0.000 1.055 332 I HN 0.426 nan 8.210 nan 0.000 0.418 333 K N -0.094 120.318 120.400 0.022 0.000 2.160 333 K HA -0.256 4.064 4.320 0.000 0.000 0.206 333 K C 1.565 178.124 176.600 -0.069 0.000 1.047 333 K CA 2.116 58.355 56.287 -0.081 0.000 0.930 333 K CB -1.652 30.717 32.500 -0.218 0.000 0.720 333 K HN 0.672 nan 8.250 nan 0.000 0.450 334 H N -1.978 117.168 119.070 0.127 0.000 2.553 334 H HA 0.260 4.817 4.556 0.000 0.000 0.269 334 H C 0.546 175.798 175.328 -0.127 0.000 1.011 334 H CA 0.421 56.491 56.048 0.038 0.000 1.150 334 H CB -0.091 29.746 29.762 0.126 0.000 1.339 334 H HN 0.488 nan 8.280 nan 0.000 0.604 335 F N 0.231 120.266 119.950 0.142 0.000 2.695 335 F HA 0.137 4.664 4.527 -0.000 0.000 0.303 335 F C 1.011 176.840 175.800 0.047 0.000 1.091 335 F CA -0.443 57.607 58.000 0.082 0.000 1.300 335 F CB 0.398 39.402 39.000 0.008 0.000 1.071 335 F HN -0.182 nan 8.300 nan 0.000 0.578 336 K N 1.886 122.375 120.400 0.149 0.000 2.402 336 K HA -0.036 4.284 4.320 0.000 0.000 0.279 336 K C 0.551 177.193 176.600 0.071 0.000 1.082 336 K CA 0.667 57.005 56.287 0.085 0.000 1.080 336 K CB -0.410 32.115 32.500 0.042 0.000 0.899 336 K HN 0.178 nan 8.250 nan 0.000 0.469 337 N N 1.499 120.239 118.700 0.067 0.000 2.979 337 N HA -0.188 4.553 4.740 0.000 0.000 0.234 337 N C -0.920 174.630 175.510 0.066 0.000 0.938 337 N CA 0.960 54.042 53.050 0.053 0.000 0.961 337 N CB -2.278 36.230 38.487 0.036 0.000 1.089 337 N HN 0.525 nan 8.380 nan 0.000 0.576 338 c N 1.344 120.004 118.600 0.100 0.000 2.648 338 c HA 0.300 4.870 4.570 0.000 0.000 0.419 338 c C 2.245 176.396 174.090 0.101 0.000 1.352 338 c CA 0.453 56.850 56.329 0.114 0.000 1.816 338 c CB 0.204 42.828 42.510 0.189 0.000 2.598 338 c HN 0.545 nan 8.230 nan 0.000 0.598 339 T N -1.088 113.515 114.554 0.081 0.000 2.990 339 T HA 0.125 4.475 4.350 0.000 0.000 0.249 339 T C 0.420 175.166 174.700 0.078 0.000 1.039 339 T CA 0.071 62.213 62.100 0.070 0.000 1.036 339 T CB 0.141 69.039 68.868 0.050 0.000 0.994 339 T HN 0.537 nan 8.240 nan 0.000 0.489 340 S N 1.668 117.419 115.700 0.085 0.000 2.594 340 S HA 0.647 5.117 4.470 0.000 0.000 0.296 340 S C -1.080 173.586 174.600 0.110 0.000 1.124 340 S CA -0.814 57.438 58.200 0.086 0.000 1.011 340 S CB 1.376 64.615 63.200 0.064 0.000 1.016 340 S HN 0.228 nan 8.310 nan 0.000 0.485 341 I N 2.536 123.179 120.570 0.122 0.000 2.321 341 I HA 0.305 4.475 4.170 0.000 0.000 0.291 341 I C 0.552 176.732 176.117 0.106 0.000 0.998 341 I CA -0.359 61.030 61.300 0.148 0.000 1.227 341 I CB 1.271 39.371 38.000 0.166 0.000 1.368 341 I HN 0.528 nan 8.210 nan 0.000 0.466 342 S N 5.269 121.031 115.700 0.102 0.000 3.483 342 S HA 0.646 5.117 4.470 0.000 0.000 0.274 342 S C 0.400 175.046 174.600 0.077 0.000 1.289 342 S CA 0.333 58.579 58.200 0.076 0.000 0.938 342 S CB -0.554 62.683 63.200 0.061 0.000 1.453 342 S HN 1.079 nan 8.310 nan 0.000 0.494 343 G N 3.573 112.410 108.800 0.060 0.000 2.250 343 G HA2 -0.009 3.951 3.960 0.000 0.000 0.252 343 G HA3 -0.009 3.951 3.960 0.000 0.000 0.252 343 G C -2.029 172.851 174.900 -0.033 0.000 1.325 343 G CA -0.755 44.364 45.100 0.033 0.000 1.091 343 G HN 0.511 nan 8.290 nan 0.000 0.476 344 D N 0.156 120.477 120.400 -0.131 0.000 2.272 344 D HA 0.645 5.285 4.640 0.000 0.000 0.247 344 D C -0.280 175.914 176.300 -0.176 0.000 0.990 344 D CA -0.281 53.500 54.000 -0.365 0.000 0.931 344 D CB 2.239 42.477 40.800 -0.937 0.000 1.195 344 D HN 0.397 nan 8.370 nan 0.000 0.477 345 L N 0.904 122.017 121.223 -0.184 0.000 2.322 345 L HA 0.334 4.674 4.340 0.000 0.000 0.281 345 L C -0.171 176.718 176.870 0.032 0.000 1.014 345 L CA -0.611 54.194 54.840 -0.058 0.000 0.815 345 L CB 1.458 43.488 42.059 -0.047 0.000 1.247 345 L HN 0.228 nan 8.230 nan 0.000 0.421 346 H N 4.739 123.733 119.070 -0.128 0.000 2.547 346 H HA 0.520 5.076 4.556 0.000 0.000 0.342 346 H C -0.922 174.407 175.328 0.001 0.000 1.048 346 H CA -0.700 55.329 56.048 -0.031 0.000 1.204 346 H CB 2.491 32.247 29.762 -0.010 0.000 1.493 346 H HN 0.385 nan 8.280 nan 0.000 0.511 347 I N 5.418 126.090 120.570 0.169 0.000 2.448 347 I HA 0.226 4.396 4.170 0.000 0.000 0.281 347 I C -0.617 175.620 176.117 0.200 0.000 1.027 347 I CA -0.211 61.196 61.300 0.179 0.000 1.111 347 I CB 1.259 39.441 38.000 0.304 0.000 1.236 347 I HN 0.261 nan 8.210 nan 0.000 0.452 348 L N 6.776 128.088 121.223 0.148 0.000 2.319 348 L HA 0.538 4.878 4.340 0.000 0.000 0.267 348 L C -1.548 175.435 176.870 0.188 0.000 1.011 348 L CA -1.824 53.110 54.840 0.157 0.000 0.818 348 L CB 1.404 43.535 42.059 0.120 0.000 1.316 348 L HN 0.201 nan 8.230 nan 0.000 0.432 349 P HA -0.244 nan 4.420 nan 0.000 0.219 349 P C 1.697 179.100 177.300 0.172 0.000 1.158 349 P CA 1.140 64.376 63.100 0.226 0.000 0.895 349 P CB 0.262 32.048 31.700 0.144 0.000 0.792 350 V N -0.403 119.567 119.914 0.092 0.000 2.469 350 V HA -0.279 3.841 4.120 0.000 0.000 0.251 350 V C 2.213 178.296 176.094 -0.018 0.000 1.064 350 V CA 2.238 64.567 62.300 0.048 0.000 1.066 350 V CB -1.404 30.444 31.823 0.041 0.000 0.667 350 V HN 0.102 nan 8.190 nan 0.000 0.461 351 A N -0.613 122.141 122.820 -0.109 0.000 1.948 351 A HA -0.205 4.115 4.320 0.000 0.000 0.220 351 A C 1.907 179.215 177.584 -0.460 0.000 1.177 351 A CA 2.439 54.268 52.037 -0.347 0.000 0.636 351 A CB -0.706 17.953 19.000 -0.568 0.000 0.815 351 A HN 0.645 nan 8.150 nan 0.000 0.449 352 F N -1.849 118.100 119.950 -0.001 0.000 2.582 352 F HA 0.183 4.710 4.527 -0.000 0.000 0.290 352 F C 2.248 178.046 175.800 -0.004 0.000 1.115 352 F CA 0.810 58.800 58.000 -0.016 0.000 1.445 352 F CB -0.042 38.943 39.000 -0.025 0.000 1.126 352 F HN 0.083 nan 8.300 nan 0.000 0.574 353 R N 1.206 121.799 120.500 0.156 0.000 2.090 353 R HA 0.209 4.549 4.340 0.000 0.000 0.228 353 R C 0.863 177.198 176.300 0.058 0.000 1.110 353 R CA 1.033 57.191 56.100 0.097 0.000 0.973 353 R CB -0.675 29.677 30.300 0.086 0.000 0.869 353 R HN 0.302 nan 8.270 nan 0.000 0.440 354 G N -0.514 108.305 108.800 0.031 0.000 2.795 354 G HA2 -0.216 3.744 3.960 0.000 0.000 0.664 354 G HA3 -0.216 3.744 3.960 0.000 0.000 0.664 354 G C -1.381 173.540 174.900 0.035 0.000 1.381 354 G CA -0.134 44.979 45.100 0.021 0.000 0.853 354 G HN 0.443 nan 8.290 nan 0.000 0.545 355 D N -1.591 118.832 120.400 0.039 0.000 2.970 355 D HA 0.621 5.261 4.640 0.000 0.000 0.230 355 D C 1.215 177.548 176.300 0.054 0.000 1.276 355 D CA 0.491 54.523 54.000 0.053 0.000 0.910 355 D CB 1.383 42.215 40.800 0.053 0.000 1.590 355 D HN 0.785 nan 8.370 nan 0.000 0.551 356 S N 2.764 118.509 115.700 0.074 0.000 2.395 356 S HA -0.089 4.381 4.470 0.000 0.000 0.225 356 S C 1.909 176.515 174.600 0.010 0.000 1.027 356 S CA 0.019 58.268 58.200 0.081 0.000 0.965 356 S CB -0.481 62.779 63.200 0.101 0.000 0.812 356 S HN 0.569 nan 8.310 nan 0.000 0.482 357 F N 3.812 123.696 119.950 -0.110 0.000 2.216 357 F HA -0.082 4.445 4.527 0.000 0.000 0.300 357 F C 2.224 177.818 175.800 -0.345 0.000 1.085 357 F CA 1.497 59.388 58.000 -0.182 0.000 1.326 357 F CB -0.128 38.815 39.000 -0.095 0.000 1.027 357 F HN 0.425 nan 8.300 nan 0.000 0.497 358 T N -3.523 110.819 114.554 -0.353 0.000 3.174 358 T HA 0.138 4.488 4.350 0.000 0.000 0.269 358 T C -0.066 174.488 174.700 -0.244 0.000 1.017 358 T CA -0.030 61.839 62.100 -0.385 0.000 0.899 358 T CB -0.567 68.226 68.868 -0.125 0.000 1.077 358 T HN 0.420 nan 8.240 nan 0.000 0.552 359 H N 0.383 119.420 119.070 -0.056 0.000 2.692 359 H HA -0.115 4.441 4.556 0.000 0.000 0.316 359 H C -0.656 174.664 175.328 -0.013 0.000 1.176 359 H CA 1.103 57.132 56.048 -0.032 0.000 1.142 359 H CB -2.569 27.164 29.762 -0.049 0.000 1.475 359 H HN 0.452 nan 8.280 nan 0.000 0.423 360 T N 2.241 116.838 114.554 0.072 0.000 2.758 360 T HA 0.365 4.715 4.350 0.000 0.000 0.285 360 T C -1.993 172.729 174.700 0.037 0.000 0.981 360 T CA -1.285 60.843 62.100 0.046 0.000 0.965 360 T CB 2.280 71.162 68.868 0.022 0.000 0.927 360 T HN 0.010 nan 8.240 nan 0.000 0.448 361 P HA 0.170 nan 4.420 nan 0.000 0.269 361 P C -2.403 174.897 177.300 0.001 0.000 1.217 361 P CA -1.243 61.867 63.100 0.016 0.000 0.783 361 P CB -0.415 31.290 31.700 0.008 0.000 0.898 362 P HA 0.026 nan 4.420 nan 0.000 0.269 362 P C -0.646 176.635 177.300 -0.031 0.000 1.209 362 P CA -0.017 63.082 63.100 -0.003 0.000 0.776 362 P CB 0.367 32.084 31.700 0.028 0.000 0.876 363 L N 2.676 123.850 121.223 -0.082 0.000 2.290 363 L HA 0.279 4.619 4.340 0.000 0.000 0.284 363 L C 0.148 176.998 176.870 -0.034 0.000 1.078 363 L CA -0.261 54.508 54.840 -0.119 0.000 0.815 363 L CB -0.075 41.807 42.059 -0.296 0.000 1.162 363 L HN 0.219 nan 8.230 nan 0.000 0.435 364 D N 7.629 128.011 120.400 -0.031 0.000 2.363 364 D HA 0.070 4.710 4.640 0.000 0.000 0.263 364 D C -1.581 174.708 176.300 -0.019 0.000 1.258 364 D CA -1.629 52.364 54.000 -0.012 0.000 0.907 364 D CB 1.346 42.130 40.800 -0.027 0.000 1.107 364 D HN 0.423 nan 8.370 nan 0.000 0.495 365 P HA -0.237 nan 4.420 nan 0.000 0.218 365 P C 1.128 178.364 177.300 -0.107 0.000 1.152 365 P CA 1.358 64.438 63.100 -0.034 0.000 0.857 365 P CB 0.245 31.892 31.700 -0.088 0.000 0.787 366 Q N -0.373 119.379 119.800 -0.080 0.000 2.234 366 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 366 Q C 2.133 178.086 176.000 -0.078 0.000 0.980 366 Q CA 1.126 56.883 55.803 -0.076 0.000 0.869 366 Q CB -0.367 28.342 28.738 -0.049 0.000 0.912 366 Q HN 0.489 nan 8.270 nan 0.000 0.436 367 E N 0.389 120.541 120.200 -0.080 0.000 2.274 367 E HA -0.107 4.243 4.350 0.000 0.000 0.194 367 E C 1.868 178.406 176.600 -0.103 0.000 0.996 367 E CA 0.326 56.679 56.400 -0.078 0.000 0.840 367 E CB -0.011 29.647 29.700 -0.070 0.000 0.772 367 E HN 0.402 nan 8.360 nan 0.000 0.491 368 L N 1.368 122.504 121.223 -0.144 0.000 2.270 368 L HA -0.224 4.116 4.340 0.000 0.000 0.217 368 L C 1.571 178.346 176.870 -0.157 0.000 1.107 368 L CA 0.861 55.591 54.840 -0.183 0.000 0.772 368 L CB -0.323 41.565 42.059 -0.284 0.000 0.902 368 L HN 0.025 nan 8.230 nan 0.000 0.439 369 D N -0.128 120.208 120.400 -0.108 0.000 2.378 369 D HA -0.085 4.555 4.640 0.000 0.000 0.222 369 D C 2.101 178.367 176.300 -0.056 0.000 0.980 369 D CA 0.798 54.762 54.000 -0.061 0.000 0.907 369 D CB 0.035 40.827 40.800 -0.013 0.000 0.899 369 D HN 0.388 nan 8.370 nan 0.000 0.527 370 I N 0.331 120.863 120.570 -0.064 0.000 2.493 370 I HA -0.209 3.962 4.170 0.000 0.000 0.254 370 I C 1.921 178.011 176.117 -0.044 0.000 1.160 370 I CA 0.596 61.875 61.300 -0.034 0.000 1.445 370 I CB 0.044 38.039 38.000 -0.009 0.000 1.086 370 I HN -0.025 nan 8.210 nan 0.000 0.433 371 L N 0.191 121.339 121.223 -0.124 0.000 2.551 371 L HA -0.122 4.218 4.340 0.000 0.000 0.228 371 L C 2.085 178.871 176.870 -0.140 0.000 1.153 371 L CA 0.706 55.440 54.840 -0.177 0.000 0.851 371 L CB -0.607 41.195 42.059 -0.428 0.000 0.959 371 L HN 0.148 nan 8.230 nan 0.000 0.451 372 K N -0.022 120.323 120.400 -0.092 0.000 2.360 372 K HA -0.125 4.195 4.320 0.000 0.000 0.201 372 K C 2.056 178.652 176.600 -0.008 0.000 1.046 372 K CA 1.685 57.945 56.287 -0.044 0.000 0.945 372 K CB -0.217 32.272 32.500 -0.019 0.000 0.750 372 K HN 0.491 nan 8.250 nan 0.000 0.464 373 T N -1.683 112.875 114.554 0.007 0.000 3.043 373 T HA 0.030 4.380 4.350 0.000 0.000 0.263 373 T C 0.929 175.658 174.700 0.049 0.000 1.094 373 T CA -0.147 61.970 62.100 0.028 0.000 1.127 373 T CB -0.208 68.682 68.868 0.035 0.000 0.905 373 T HN -0.191 nan 8.240 nan 0.000 0.490 374 V N 2.596 122.549 119.914 0.065 0.000 2.493 374 V HA 0.115 4.235 4.120 0.000 0.000 0.292 374 V C 1.099 177.251 176.094 0.097 0.000 1.016 374 V CA 0.496 62.857 62.300 0.103 0.000 1.097 374 V CB 0.390 32.305 31.823 0.153 0.000 0.947 374 V HN 0.471 nan 8.190 nan 0.000 0.479 375 K N 2.909 123.356 120.400 0.079 0.000 2.436 375 K HA 0.234 4.554 4.320 0.000 0.000 0.198 375 K C 0.506 177.140 176.600 0.056 0.000 1.174 375 K CA 0.033 56.354 56.287 0.057 0.000 0.951 375 K CB 1.104 33.628 32.500 0.041 0.000 1.040 375 K HN 0.787 nan 8.250 nan 0.000 0.536 376 E N 1.300 121.540 120.200 0.067 0.000 2.275 376 E HA 0.349 4.699 4.350 0.000 0.000 0.270 376 E C -1.478 175.165 176.600 0.071 0.000 0.882 376 E CA -0.519 55.918 56.400 0.061 0.000 0.758 376 E CB 1.596 31.329 29.700 0.055 0.000 1.195 376 E HN -0.009 nan 8.360 nan 0.000 0.419 377 I N 4.195 124.801 120.570 0.061 0.000 2.410 377 I HA 0.143 4.313 4.170 0.000 0.000 0.286 377 I C 1.367 177.517 176.117 0.056 0.000 1.009 377 I CA -0.483 60.850 61.300 0.056 0.000 1.111 377 I CB 1.993 40.012 38.000 0.032 0.000 1.262 377 I HN 0.772 nan 8.210 nan 0.000 0.443 378 T N 1.578 116.167 114.554 0.058 0.000 2.904 378 T HA 0.033 4.383 4.350 0.000 0.000 0.267 378 T C 1.115 175.860 174.700 0.074 0.000 1.059 378 T CA 0.868 63.006 62.100 0.063 0.000 1.137 378 T CB 0.010 68.913 68.868 0.059 0.000 0.879 378 T HN 0.647 nan 8.240 nan 0.000 0.467 379 G N 1.236 110.072 108.800 0.059 0.000 2.975 379 G HA2 0.525 4.485 3.960 0.000 0.000 0.159 379 G HA3 0.525 4.485 3.960 0.000 0.000 0.159 379 G C -0.302 174.690 174.900 0.155 0.000 1.525 379 G CA -0.592 44.562 45.100 0.088 0.000 1.075 379 G HN 0.568 nan 8.290 nan 0.000 0.574 380 F N -1.856 118.119 119.950 0.042 0.000 2.541 380 F HA 0.797 5.324 4.527 0.000 0.000 0.331 380 F C -0.879 174.908 175.800 -0.021 0.000 1.057 380 F CA -1.822 56.186 58.000 0.013 0.000 0.975 380 F CB 1.645 40.649 39.000 0.007 0.000 1.246 380 F HN 0.326 nan 8.300 nan 0.000 0.484 381 L N 3.311 124.610 121.223 0.126 0.000 2.319 381 L HA 0.637 4.977 4.340 0.000 0.000 0.281 381 L C -1.685 175.204 176.870 0.032 0.000 1.005 381 L CA -0.817 53.994 54.840 -0.049 0.000 0.828 381 L CB 1.264 43.199 42.059 -0.208 0.000 1.227 381 L HN 0.797 nan 8.230 nan 0.000 0.415 382 L N 6.899 128.129 121.223 0.011 0.000 2.319 382 L HA 0.664 5.004 4.340 0.000 0.000 0.281 382 L C -1.257 175.613 176.870 0.000 0.000 1.005 382 L CA -0.069 54.782 54.840 0.018 0.000 0.828 382 L CB 1.196 43.271 42.059 0.026 0.000 1.227 382 L HN 0.559 nan 8.230 nan 0.000 0.415 383 I N 5.287 125.852 120.570 -0.009 0.000 2.420 383 I HA 0.333 4.503 4.170 0.000 0.000 0.282 383 I C 0.152 176.305 176.117 0.061 0.000 1.019 383 I CA -0.163 61.164 61.300 0.045 0.000 1.130 383 I CB 1.542 39.516 38.000 -0.044 0.000 1.262 383 I HN 0.682 nan 8.210 nan 0.000 0.454 384 Q N 4.565 124.436 119.800 0.119 0.000 2.194 384 Q HA 0.528 4.868 4.340 0.000 0.000 0.214 384 Q C 0.032 176.129 176.000 0.162 0.000 0.838 384 Q CA -0.188 55.678 55.803 0.105 0.000 0.972 384 Q CB 1.526 30.312 28.738 0.080 0.000 1.131 384 Q HN 0.781 nan 8.270 nan 0.000 0.498 385 A N 0.494 123.474 122.820 0.266 0.000 2.604 385 A HA 0.673 4.993 4.320 0.000 0.000 0.295 385 A C -2.297 175.580 177.584 0.487 0.000 1.067 385 A CA -0.530 51.693 52.037 0.310 0.000 0.683 385 A CB 1.468 20.694 19.000 0.377 0.000 1.281 385 A HN 0.268 nan 8.150 nan 0.000 0.407 386 W N 1.514 122.749 121.300 -0.107 0.000 3.419 386 W HA 0.431 5.092 4.660 0.001 0.000 0.298 386 W C -3.065 173.195 176.519 -0.430 0.000 1.260 386 W CA -1.509 55.722 57.345 -0.190 0.000 1.199 386 W CB 1.600 31.039 29.460 -0.035 0.000 1.349 386 W HN 0.598 nan 8.180 nan 0.000 0.557 387 P HA -0.032 nan 4.420 nan 0.000 0.264 387 P C 0.692 177.856 177.300 -0.226 0.000 1.183 387 P CA 0.735 63.493 63.100 -0.571 0.000 0.763 387 P CB 0.653 32.014 31.700 -0.564 0.000 0.807 388 E N 2.324 122.423 120.200 -0.168 0.000 2.153 388 E HA -0.172 4.178 4.350 0.000 0.000 0.194 388 E C 0.958 177.542 176.600 -0.028 0.000 0.988 388 E CA 1.204 57.567 56.400 -0.062 0.000 0.811 388 E CB -0.253 29.410 29.700 -0.062 0.000 0.746 388 E HN 0.570 nan 8.360 nan 0.000 0.466 389 N N 0.808 119.473 118.700 -0.058 0.000 2.370 389 N HA -0.034 4.706 4.740 0.000 0.000 0.198 389 N C 0.076 175.578 175.510 -0.013 0.000 1.156 389 N CA 0.092 53.125 53.050 -0.029 0.000 0.839 389 N CB -0.052 38.413 38.487 -0.037 0.000 0.989 389 N HN -0.107 nan 8.380 nan 0.000 0.468 390 R N -0.144 120.361 120.500 0.009 0.000 2.338 390 R HA 0.279 4.619 4.340 0.000 0.000 0.317 390 R C 0.808 177.208 176.300 0.167 0.000 0.968 390 R CA -0.182 55.961 56.100 0.071 0.000 0.849 390 R CB 0.898 31.226 30.300 0.047 0.000 1.128 390 R HN 0.265 nan 8.270 nan 0.000 0.448 391 T N -1.240 113.395 114.554 0.134 0.000 3.043 391 T HA 0.030 4.380 4.350 0.000 0.000 0.263 391 T C 0.269 175.058 174.700 0.148 0.000 1.094 391 T CA 0.550 62.729 62.100 0.132 0.000 1.127 391 T CB -0.191 68.745 68.868 0.114 0.000 0.905 391 T HN 0.691 nan 8.240 nan 0.000 0.490 392 D N -0.080 120.422 120.400 0.170 0.000 2.752 392 D HA 0.320 4.960 4.640 0.000 0.000 0.313 392 D C -0.810 175.579 176.300 0.149 0.000 1.225 392 D CA -1.081 52.999 54.000 0.134 0.000 0.976 392 D CB 0.312 41.195 40.800 0.139 0.000 1.443 392 D HN 0.085 nan 8.370 nan 0.000 0.515 393 L N 1.308 122.561 121.223 0.050 0.000 2.865 393 L HA 0.286 4.626 4.340 0.000 0.000 0.233 393 L C 0.707 177.721 176.870 0.240 0.000 1.320 393 L CA -0.437 54.429 54.840 0.044 0.000 1.225 393 L CB -0.653 41.322 42.059 -0.142 0.000 1.542 393 L HN 0.513 nan 8.230 nan 0.000 0.432 394 H N -0.290 118.907 119.070 0.210 0.000 2.556 394 H HA 0.100 4.656 4.556 -0.000 0.000 0.268 394 H C 1.642 177.010 175.328 0.067 0.000 0.996 394 H CA 0.524 56.638 56.048 0.111 0.000 1.157 394 H CB 0.172 29.977 29.762 0.071 0.000 1.355 394 H HN 0.365 nan 8.280 nan 0.000 0.597 395 A N 0.259 123.211 122.820 0.220 0.000 2.015 395 A HA 0.010 4.330 4.320 0.000 0.000 0.219 395 A C 1.015 178.440 177.584 -0.264 0.000 1.163 395 A CA 0.844 52.856 52.037 -0.041 0.000 0.646 395 A CB -0.817 18.086 19.000 -0.162 0.000 0.806 395 A HN 0.406 nan 8.150 nan 0.000 0.448 396 F N 0.387 120.397 119.950 0.100 0.000 2.684 396 F HA 0.161 4.688 4.527 0.000 0.000 0.298 396 F C 1.656 177.428 175.800 -0.047 0.000 1.120 396 F CA 0.209 58.214 58.000 0.008 0.000 1.332 396 F CB -0.047 38.930 39.000 -0.039 0.000 0.986 396 F HN 0.469 nan 8.300 nan 0.000 0.524 397 E N 0.149 120.407 120.200 0.097 0.000 2.333 397 E HA -0.242 4.108 4.350 0.000 0.000 0.200 397 E C 0.438 177.013 176.600 -0.041 0.000 1.010 397 E CA 1.628 58.028 56.400 -0.001 0.000 0.841 397 E CB -0.484 29.207 29.700 -0.015 0.000 0.757 397 E HN 0.563 nan 8.360 nan 0.000 0.508 398 N N 0.092 118.792 118.700 -0.000 0.000 2.204 398 N HA 0.137 4.877 4.740 0.000 0.000 0.219 398 N C -0.749 174.766 175.510 0.009 0.000 1.151 398 N CA -0.567 52.477 53.050 -0.010 0.000 0.867 398 N CB 0.567 39.053 38.487 -0.002 0.000 1.043 398 N HN 0.041 nan 8.380 nan 0.000 0.516 399 L N 1.514 122.754 121.223 0.028 0.000 2.455 399 L HA 0.067 4.407 4.340 0.000 0.000 0.272 399 L C 0.843 177.694 176.870 -0.032 0.000 1.174 399 L CA 1.051 55.910 54.840 0.032 0.000 0.869 399 L CB 0.617 42.708 42.059 0.053 0.000 1.130 399 L HN 0.106 nan 8.230 nan 0.000 0.474 400 E N 3.937 124.134 120.200 -0.005 0.000 2.391 400 E HA 0.272 4.622 4.350 0.000 0.000 0.206 400 E C -0.767 175.841 176.600 0.014 0.000 0.851 400 E CA 0.204 56.599 56.400 -0.007 0.000 1.059 400 E CB 0.711 30.415 29.700 0.006 0.000 1.065 400 E HN 0.518 nan 8.360 nan 0.000 0.512 401 I N 1.111 121.698 120.570 0.029 0.000 2.607 401 I HA 0.327 4.497 4.170 0.000 0.000 0.290 401 I C -0.981 175.168 176.117 0.054 0.000 1.129 401 I CA -0.448 60.882 61.300 0.049 0.000 1.042 401 I CB 2.349 40.380 38.000 0.052 0.000 1.242 401 I HN -0.121 nan 8.210 nan 0.000 0.421 402 I N 5.013 125.628 120.570 0.075 0.000 2.389 402 I HA 0.460 4.630 4.170 0.000 0.000 0.288 402 I C 0.854 177.029 176.117 0.098 0.000 0.999 402 I CA -0.535 60.814 61.300 0.082 0.000 1.129 402 I CB 1.853 39.909 38.000 0.093 0.000 1.288 402 I HN 0.611 nan 8.210 nan 0.000 0.444 403 R N 3.643 124.195 120.500 0.088 0.000 2.280 403 R HA 0.154 4.494 4.340 0.000 0.000 0.195 403 R C 1.393 177.745 176.300 0.086 0.000 0.935 403 R CA 0.454 56.604 56.100 0.083 0.000 1.033 403 R CB 0.278 30.620 30.300 0.070 0.000 0.964 403 R HN 1.006 nan 8.270 nan 0.000 0.489 404 G N 2.119 110.984 108.800 0.109 0.000 2.337 404 G HA2 -0.372 3.588 3.960 0.000 0.000 0.290 404 G HA3 -0.372 3.588 3.960 0.000 0.000 0.290 404 G C 0.770 175.727 174.900 0.095 0.000 1.003 404 G CA 0.978 46.148 45.100 0.118 0.000 0.825 404 G HN 0.380 nan 8.290 nan 0.000 0.509 405 R N -0.099 120.458 120.500 0.096 0.000 2.120 405 R HA -0.019 4.321 4.340 0.000 0.000 0.234 405 R C 1.494 177.853 176.300 0.098 0.000 1.123 405 R CA 1.849 57.996 56.100 0.079 0.000 0.975 405 R CB -0.133 30.210 30.300 0.072 0.000 0.866 405 R HN 0.637 nan 8.270 nan 0.000 0.446 406 T N -1.543 113.108 114.554 0.162 0.000 2.908 406 T HA 0.581 4.931 4.350 0.000 0.000 0.290 406 T C -0.833 174.065 174.700 0.330 0.000 1.034 406 T CA -0.991 61.242 62.100 0.221 0.000 1.010 406 T CB 2.698 71.727 68.868 0.269 0.000 1.068 406 T HN -0.047 nan 8.240 nan 0.000 0.481 407 K N 0.978 121.449 120.400 0.119 0.000 2.469 407 K HA 0.446 4.766 4.320 0.000 0.000 0.254 407 K C -0.933 175.235 176.600 -0.720 0.000 0.939 407 K CA -0.910 55.249 56.287 -0.214 0.000 0.812 407 K CB 2.448 34.873 32.500 -0.125 0.000 1.301 407 K HN 0.687 nan 8.250 nan 0.000 0.433 408 Q N 2.660 121.765 119.800 -1.160 0.000 2.297 408 Q HA 0.011 4.351 4.340 0.000 0.000 0.267 408 Q C -0.464 175.399 176.000 -0.228 0.000 1.006 408 Q CA 0.618 55.864 55.803 -0.929 0.000 0.896 408 Q CB 0.160 28.457 28.738 -0.735 0.000 1.186 408 Q HN 0.607 nan 8.270 nan 0.000 0.392 409 H N 3.096 122.067 119.070 -0.165 0.000 2.731 409 H HA -0.240 4.316 4.556 0.000 0.000 0.305 409 H C 0.894 176.183 175.328 -0.066 0.000 1.132 409 H CA 1.236 57.256 56.048 -0.047 0.000 1.148 409 H CB -1.587 28.202 29.762 0.046 0.000 1.379 409 H HN 1.120 nan 8.280 nan 0.000 0.398 410 G N -0.015 108.760 108.800 -0.041 0.000 2.187 410 G HA2 -0.403 3.558 3.960 0.000 0.000 0.261 410 G HA3 -0.403 3.558 3.960 0.000 0.000 0.261 410 G C 0.715 175.542 174.900 -0.121 0.000 1.000 410 G CA 1.589 46.652 45.100 -0.061 0.000 0.718 410 G HN 0.652 nan 8.290 nan 0.000 0.519 411 Q N -1.885 117.810 119.800 -0.176 0.000 2.506 411 Q HA 0.449 4.789 4.340 0.000 0.000 0.239 411 Q C 0.011 175.704 176.000 -0.512 0.000 0.782 411 Q CA -0.215 55.334 55.803 -0.424 0.000 0.972 411 Q CB 0.677 29.000 28.738 -0.692 0.000 1.304 411 Q HN 0.368 nan 8.270 nan 0.000 0.534 412 F N 1.587 121.446 119.950 -0.151 0.000 2.427 412 F HA 0.321 4.848 4.527 0.000 0.000 0.346 412 F C 0.993 176.710 175.800 -0.138 0.000 1.120 412 F CA -0.422 57.497 58.000 -0.135 0.000 1.033 412 F CB 1.996 40.922 39.000 -0.123 0.000 1.126 412 F HN 0.104 nan 8.300 nan 0.000 0.462 413 S N 1.860 117.637 115.700 0.128 0.000 2.503 413 S HA 0.274 4.744 4.470 0.000 0.000 0.217 413 S C -0.130 174.592 174.600 0.204 0.000 0.999 413 S CA -0.043 58.263 58.200 0.177 0.000 0.914 413 S CB 0.208 63.494 63.200 0.143 0.000 0.782 413 S HN 0.453 nan 8.310 nan 0.000 0.520 414 L N 0.974 122.302 121.223 0.175 0.000 2.470 414 L HA 0.812 5.152 4.340 0.000 0.000 0.268 414 L C -1.452 175.452 176.870 0.057 0.000 0.964 414 L CA -0.699 54.210 54.840 0.115 0.000 0.839 414 L CB 1.664 43.802 42.059 0.132 0.000 1.276 414 L HN 0.148 nan 8.230 nan 0.000 0.403 415 A N 4.611 127.428 122.820 -0.004 0.000 2.402 415 A HA 0.812 5.132 4.320 0.000 0.000 0.291 415 A C -1.772 175.763 177.584 -0.083 0.000 1.051 415 A CA -0.487 51.499 52.037 -0.086 0.000 0.716 415 A CB 1.764 20.678 19.000 -0.144 0.000 1.223 415 A HN 0.537 nan 8.150 nan 0.000 0.425 416 V N 3.190 123.050 119.914 -0.090 0.000 2.419 416 V HA 0.459 4.579 4.120 0.000 0.000 0.287 416 V C -0.736 175.316 176.094 -0.070 0.000 1.017 416 V CA -0.472 61.780 62.300 -0.081 0.000 0.844 416 V CB 1.489 33.270 31.823 -0.070 0.000 1.011 416 V HN 0.685 nan 8.190 nan 0.000 0.429 417 V N 3.127 123.010 119.914 -0.052 0.000 2.376 417 V HA 0.421 4.541 4.120 0.000 0.000 0.287 417 V C 0.594 176.680 176.094 -0.012 0.000 1.015 417 V CA -0.425 61.849 62.300 -0.042 0.000 0.834 417 V CB 1.428 33.224 31.823 -0.046 0.000 1.001 417 V HN 0.997 nan 8.190 nan 0.000 0.428 418 S N 4.179 119.872 115.700 -0.013 0.000 3.631 418 S HA -0.142 4.328 4.470 0.000 0.000 0.366 418 S C -0.017 174.595 174.600 0.021 0.000 0.993 418 S CA 0.534 58.736 58.200 0.003 0.000 1.167 418 S CB -1.052 62.150 63.200 0.003 0.000 0.909 418 S HN 0.565 nan 8.310 nan 0.000 0.478 419 L N 0.376 121.612 121.223 0.021 0.000 2.400 419 L HA 0.498 4.838 4.340 0.000 0.000 0.264 419 L C 1.438 178.335 176.870 0.046 0.000 1.061 419 L CA -0.725 54.144 54.840 0.048 0.000 0.799 419 L CB 0.418 42.495 42.059 0.030 0.000 1.240 419 L HN 0.107 nan 8.230 nan 0.000 0.461 420 N N 0.449 119.191 118.700 0.070 0.000 2.336 420 N HA 0.113 4.854 4.740 0.000 0.000 0.189 420 N C 0.224 175.777 175.510 0.072 0.000 1.113 420 N CA -0.228 52.858 53.050 0.059 0.000 0.858 420 N CB -0.182 38.334 38.487 0.049 0.000 0.970 420 N HN 0.489 nan 8.380 nan 0.000 0.471 421 I N -1.763 118.855 120.570 0.081 0.000 2.993 421 I HA 0.064 4.235 4.170 0.000 0.000 0.286 421 I C 1.082 177.254 176.117 0.091 0.000 1.215 421 I CA 0.089 61.443 61.300 0.090 0.000 1.393 421 I CB 0.643 38.671 38.000 0.047 0.000 1.371 421 I HN -0.017 nan 8.210 nan 0.000 0.602 422 T N -0.486 114.141 114.554 0.122 0.000 3.001 422 T HA 0.249 4.599 4.350 0.000 0.000 0.251 422 T C 0.511 175.369 174.700 0.263 0.000 1.040 422 T CA 0.302 62.494 62.100 0.154 0.000 0.985 422 T CB -0.261 68.702 68.868 0.158 0.000 1.011 422 T HN 0.919 nan 8.240 nan 0.000 0.509 423 S N -0.401 115.445 115.700 0.244 0.000 2.547 423 S HA 0.585 5.055 4.470 0.000 0.000 0.270 423 S C 0.262 174.978 174.600 0.194 0.000 1.150 423 S CA -0.981 57.400 58.200 0.303 0.000 0.850 423 S CB 1.147 64.462 63.200 0.191 0.000 1.118 423 S HN 0.056 nan 8.310 nan 0.000 0.461 424 L N 1.691 123.055 121.223 0.235 0.000 2.072 424 L HA 0.267 4.607 4.340 0.000 0.000 0.205 424 L C 2.061 179.011 176.870 0.134 0.000 1.079 424 L CA 1.045 56.005 54.840 0.199 0.000 0.752 424 L CB -0.923 41.345 42.059 0.348 0.000 0.906 424 L HN 1.280 nan 8.230 nan 0.000 0.436 425 G N 0.664 109.571 108.800 0.178 0.000 2.249 425 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 425 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 425 G C 0.258 175.078 174.900 -0.135 0.000 1.036 425 G CA -0.009 45.131 45.100 0.066 0.000 0.824 425 G HN 0.285 nan 8.290 nan 0.000 0.504 426 L N 0.400 121.365 121.223 -0.430 0.000 2.583 426 L HA 0.223 4.563 4.340 0.000 0.000 0.239 426 L C 2.270 178.299 176.870 -1.403 0.000 1.347 426 L CA 0.089 54.412 54.840 -0.862 0.000 1.246 426 L CB -0.114 41.351 42.059 -0.991 0.000 1.496 426 L HN 0.517 nan 8.230 nan 0.000 0.413 427 R N -1.741 118.313 120.500 -0.744 0.000 2.241 427 R HA -0.083 4.257 4.340 0.000 0.000 0.224 427 R C 1.252 177.327 176.300 -0.375 0.000 1.101 427 R CA 1.415 57.191 56.100 -0.539 0.000 0.995 427 R CB -0.124 30.081 30.300 -0.157 0.000 0.870 427 R HN 0.279 nan 8.270 nan 0.000 0.463 428 S N 0.567 116.054 115.700 -0.354 0.000 2.517 428 S HA 0.173 4.643 4.470 0.000 0.000 0.214 428 S C 0.589 175.085 174.600 -0.173 0.000 0.991 428 S CA -0.528 57.561 58.200 -0.185 0.000 0.906 428 S CB 0.156 63.288 63.200 -0.115 0.000 0.789 428 S HN 0.302 nan 8.310 nan 0.000 0.513 429 L N 4.021 125.047 121.223 -0.328 0.000 2.597 429 L HA 0.069 4.409 4.340 0.000 0.000 0.271 429 L C 1.083 177.953 176.870 -0.000 0.000 1.157 429 L CA 0.413 55.137 54.840 -0.193 0.000 0.928 429 L CB 0.296 42.148 42.059 -0.345 0.000 1.216 429 L HN 0.193 nan 8.230 nan 0.000 0.481 430 K N 3.335 123.751 120.400 0.026 0.000 2.477 430 K HA 0.263 4.583 4.320 0.000 0.000 0.208 430 K C -0.058 176.582 176.600 0.067 0.000 1.117 430 K CA -0.343 55.980 56.287 0.060 0.000 1.039 430 K CB 0.795 33.322 32.500 0.046 0.000 0.937 430 K HN 0.558 nan 8.250 nan 0.000 0.570 431 E N 1.239 121.485 120.200 0.078 0.000 2.290 431 E HA 0.392 4.743 4.350 0.000 0.000 0.274 431 E C -1.558 175.129 176.600 0.145 0.000 0.889 431 E CA -0.702 55.762 56.400 0.107 0.000 0.760 431 E CB 1.816 31.568 29.700 0.087 0.000 1.206 431 E HN 0.219 nan 8.360 nan 0.000 0.419 432 I N 3.843 124.543 120.570 0.217 0.000 2.495 432 I HA 0.149 4.319 4.170 0.000 0.000 0.277 432 I C 0.764 177.028 176.117 0.246 0.000 1.045 432 I CA -0.183 61.273 61.300 0.261 0.000 1.135 432 I CB 1.657 39.895 38.000 0.398 0.000 1.241 432 I HN 0.458 nan 8.210 nan 0.000 0.469 433 S N 2.515 118.306 115.700 0.152 0.000 2.383 433 S HA -0.057 4.413 4.470 0.000 0.000 0.227 433 S C 0.467 175.103 174.600 0.060 0.000 1.026 433 S CA 1.161 59.425 58.200 0.106 0.000 0.981 433 S CB -0.091 63.156 63.200 0.079 0.000 0.818 433 S HN 0.715 nan 8.310 nan 0.000 0.472 434 D N -1.991 118.430 120.400 0.036 0.000 2.609 434 D HA 0.508 5.148 4.640 0.000 0.000 0.239 434 D C -0.368 175.899 176.300 -0.055 0.000 1.229 434 D CA 0.800 54.780 54.000 -0.033 0.000 0.808 434 D CB 1.542 42.333 40.800 -0.015 0.000 1.448 434 D HN 0.316 nan 8.370 nan 0.000 0.433 435 G N 1.616 110.335 108.800 -0.135 0.000 2.733 435 G HA2 -0.046 3.914 3.960 0.000 0.000 0.686 435 G HA3 -0.046 3.914 3.960 0.000 0.000 0.686 435 G C -0.829 173.950 174.900 -0.201 0.000 1.373 435 G CA -0.441 44.564 45.100 -0.159 0.000 0.838 435 G HN 0.512 nan 8.290 nan 0.000 0.588 436 D N -1.005 119.249 120.400 -0.243 0.000 2.387 436 D HA 0.557 5.197 4.640 0.000 0.000 0.251 436 D C 0.375 176.755 176.300 0.133 0.000 1.141 436 D CA -0.191 53.709 54.000 -0.166 0.000 0.987 436 D CB 1.729 42.323 40.800 -0.344 0.000 1.116 436 D HN 0.439 nan 8.370 nan 0.000 0.491 437 V N 1.561 121.573 119.914 0.163 0.000 2.448 437 V HA 0.397 4.517 4.120 0.000 0.000 0.295 437 V C -0.063 176.057 176.094 0.042 0.000 1.025 437 V CA -0.766 61.593 62.300 0.099 0.000 0.859 437 V CB 1.654 33.415 31.823 -0.103 0.000 0.988 437 V HN 0.388 nan 8.190 nan 0.000 0.431 438 I N 6.155 126.717 120.570 -0.014 0.000 2.418 438 I HA 0.531 4.701 4.170 0.000 0.000 0.287 438 I C -1.184 174.838 176.117 -0.159 0.000 1.008 438 I CA -0.509 60.704 61.300 -0.145 0.000 1.104 438 I CB 1.093 38.866 38.000 -0.378 0.000 1.264 438 I HN 0.417 nan 8.210 nan 0.000 0.438 439 I N 7.368 127.853 120.570 -0.141 0.000 2.405 439 I HA 0.325 4.495 4.170 0.000 0.000 0.280 439 I C -0.069 176.001 176.117 -0.079 0.000 1.027 439 I CA -0.217 61.027 61.300 -0.092 0.000 1.161 439 I CB 0.711 38.676 38.000 -0.059 0.000 1.300 439 I HN 0.603 nan 8.210 nan 0.000 0.463 440 S N 2.907 118.560 115.700 -0.078 0.000 2.536 440 S HA 0.736 5.206 4.470 0.000 0.000 0.287 440 S C 0.645 175.217 174.600 -0.045 0.000 1.101 440 S CA 0.098 58.258 58.200 -0.067 0.000 0.950 440 S CB 2.157 65.304 63.200 -0.089 0.000 1.056 440 S HN 1.155 nan 8.310 nan 0.000 0.481 441 G N 2.411 111.191 108.800 -0.033 0.000 2.179 441 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 441 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 441 G C -0.226 174.667 174.900 -0.012 0.000 1.010 441 G CA 0.059 45.146 45.100 -0.022 0.000 0.736 441 G HN 0.835 nan 8.290 nan 0.000 0.513 442 N N 0.909 119.604 118.700 -0.008 0.000 2.868 442 N HA 0.165 4.905 4.740 0.000 0.000 0.252 442 N C 1.686 177.199 175.510 0.006 0.000 1.130 442 N CA 0.403 53.455 53.050 0.003 0.000 1.026 442 N CB 0.701 39.193 38.487 0.009 0.000 1.335 442 N HN 0.753 nan 8.380 nan 0.000 0.516 443 K N 0.227 120.630 120.400 0.004 0.000 2.360 443 K HA -0.069 4.251 4.320 0.000 0.000 0.201 443 K C 0.391 176.993 176.600 0.003 0.000 1.046 443 K CA 1.029 57.316 56.287 0.001 0.000 0.940 443 K CB 0.169 32.669 32.500 0.001 0.000 0.748 443 K HN 0.123 nan 8.250 nan 0.000 0.465 444 N N 0.679 119.387 118.700 0.013 0.000 2.230 444 N HA 0.064 4.804 4.740 0.000 0.000 0.202 444 N C -0.724 174.799 175.510 0.021 0.000 1.119 444 N CA -0.133 52.927 53.050 0.017 0.000 0.851 444 N CB 0.417 38.922 38.487 0.030 0.000 0.990 444 N HN 0.146 nan 8.380 nan 0.000 0.497 445 L N 1.450 122.685 121.223 0.020 0.000 2.260 445 L HA 0.337 4.678 4.340 0.000 0.000 0.289 445 L C -0.269 176.599 176.870 -0.003 0.000 1.057 445 L CA -0.344 54.520 54.840 0.040 0.000 0.811 445 L CB 0.342 42.435 42.059 0.056 0.000 1.184 445 L HN -0.030 nan 8.230 nan 0.000 0.429 446 c N 3.467 122.036 118.600 -0.051 0.000 2.354 446 c HA 0.518 5.088 4.570 0.000 0.000 0.381 446 c C 0.546 174.577 174.090 -0.098 0.000 1.240 446 c CA -0.171 55.995 56.329 -0.271 0.000 2.089 446 c CB 0.703 42.772 42.510 -0.734 0.000 2.234 446 c HN 0.995 nan 8.230 nan 0.000 0.544 447 Y N -1.900 118.418 120.300 0.029 0.000 4.174 447 Y HA -0.324 4.226 4.550 0.000 0.000 0.342 447 Y C 1.834 177.733 175.900 -0.002 0.000 1.178 447 Y CA 0.884 58.989 58.100 0.008 0.000 1.879 447 Y CB -2.111 36.361 38.460 0.020 0.000 0.896 447 Y HN 0.695 nan 8.280 nan 0.000 0.429 448 A N 1.146 124.074 122.820 0.180 0.000 2.015 448 A HA -0.169 4.151 4.320 0.000 0.000 0.219 448 A C 1.690 179.415 177.584 0.235 0.000 1.163 448 A CA 1.737 53.909 52.037 0.226 0.000 0.646 448 A CB -0.828 18.325 19.000 0.255 0.000 0.806 448 A HN 0.791 nan 8.150 nan 0.000 0.448 449 N N 0.077 118.854 118.700 0.129 0.000 2.381 449 N HA -0.123 4.617 4.740 0.000 0.000 0.182 449 N C 1.320 176.865 175.510 0.058 0.000 1.025 449 N CA 1.653 54.762 53.050 0.098 0.000 0.888 449 N CB -0.866 37.644 38.487 0.038 0.000 0.965 449 N HN 0.448 nan 8.380 nan 0.000 0.438 450 T N -2.101 112.456 114.554 0.004 0.000 3.100 450 T HA 0.181 4.531 4.350 0.000 0.000 0.253 450 T C 0.635 175.229 174.700 -0.178 0.000 1.118 450 T CA -0.213 61.849 62.100 -0.063 0.000 1.058 450 T CB -0.249 68.592 68.868 -0.046 0.000 0.953 450 T HN 0.039 nan 8.240 nan 0.000 0.515 451 I N 2.705 123.109 120.570 -0.277 0.000 2.428 451 I HA 0.287 4.457 4.170 0.000 0.000 0.289 451 I C 0.889 176.781 176.117 -0.374 0.000 1.019 451 I CA -0.725 60.229 61.300 -0.578 0.000 1.351 451 I CB -0.304 36.924 38.000 -1.287 0.000 1.412 451 I HN 0.410 nan 8.210 nan 0.000 0.513 452 N N 5.631 124.124 118.700 -0.344 0.000 2.508 452 N HA 0.078 4.818 4.740 0.000 0.000 0.253 452 N C 0.476 175.823 175.510 -0.271 0.000 1.145 452 N CA -0.498 52.432 53.050 -0.200 0.000 0.973 452 N CB -0.440 37.961 38.487 -0.144 0.000 1.305 452 N HN 0.660 nan 8.380 nan 0.000 0.506 453 W N 1.019 122.147 121.300 -0.286 0.000 2.525 453 W HA 0.007 4.667 4.660 0.000 0.000 0.259 453 W C 2.472 178.492 176.519 -0.832 0.000 1.253 453 W CA 1.492 58.537 57.345 -0.499 0.000 1.262 453 W CB 0.203 29.386 29.460 -0.462 0.000 1.122 453 W HN 0.723 nan 8.180 nan 0.000 0.607 454 K N 0.976 121.208 120.400 -0.281 0.000 2.211 454 K HA -0.093 4.227 4.320 0.000 0.000 0.203 454 K C 1.774 178.322 176.600 -0.087 0.000 1.050 454 K CA 1.954 58.150 56.287 -0.152 0.000 0.945 454 K CB -1.372 31.142 32.500 0.023 0.000 0.732 454 K HN 0.274 nan 8.250 nan 0.000 0.451 455 K N 0.495 120.825 120.400 -0.117 0.000 2.459 455 K HA 0.314 4.634 4.320 0.000 0.000 0.193 455 K C 1.864 178.436 176.600 -0.045 0.000 1.030 455 K CA 0.951 57.203 56.287 -0.060 0.000 1.026 455 K CB -0.207 32.251 32.500 -0.070 0.000 0.809 455 K HN 0.276 nan 8.250 nan 0.000 0.504 456 L N -0.427 120.735 121.223 -0.101 0.000 2.354 456 L HA 0.345 4.685 4.340 0.000 0.000 0.212 456 L C 0.398 177.380 176.870 0.187 0.000 1.091 456 L CA 0.257 55.104 54.840 0.012 0.000 0.828 456 L CB -1.055 41.006 42.059 0.004 0.000 0.973 456 L HN 0.225 nan 8.230 nan 0.000 0.461 457 F N 0.618 120.640 119.950 0.119 0.000 2.539 457 F HA 0.353 4.880 4.527 0.000 0.000 0.340 457 F C 1.566 177.408 175.800 0.069 0.000 1.185 457 F CA 0.048 58.109 58.000 0.101 0.000 1.333 457 F CB 0.172 39.230 39.000 0.097 0.000 1.152 457 F HN -0.045 nan 8.300 nan 0.000 0.602 458 G N 0.038 108.988 108.800 0.249 0.000 3.314 458 G HA2 0.211 4.171 3.960 0.000 0.000 0.230 458 G HA3 0.211 4.171 3.960 0.000 0.000 0.230 458 G C -0.168 174.772 174.900 0.068 0.000 1.058 458 G CA 0.040 45.219 45.100 0.131 0.000 0.926 458 G HN 0.594 nan 8.290 nan 0.000 0.564 459 T N -0.089 114.480 114.554 0.025 0.000 2.906 459 T HA 0.428 4.778 4.350 0.000 0.000 0.295 459 T C 1.491 176.166 174.700 -0.042 0.000 1.075 459 T CA 0.198 62.286 62.100 -0.020 0.000 1.005 459 T CB 1.895 70.731 68.868 -0.052 0.000 1.136 459 T HN 0.122 nan 8.240 nan 0.000 0.498 460 S N 0.936 116.615 115.700 -0.035 0.000 2.355 460 S HA -0.010 4.460 4.470 0.000 0.000 0.222 460 S C 1.975 176.544 174.600 -0.052 0.000 1.031 460 S CA 1.054 59.240 58.200 -0.024 0.000 0.993 460 S CB -0.769 62.422 63.200 -0.015 0.000 0.859 460 S HN 0.911 nan 8.310 nan 0.000 0.453 461 G N 1.312 110.057 108.800 -0.091 0.000 3.262 461 G HA2 0.243 4.203 3.960 0.000 0.000 0.228 461 G HA3 0.243 4.203 3.960 0.000 0.000 0.228 461 G C 0.218 175.004 174.900 -0.190 0.000 1.197 461 G CA -0.550 44.483 45.100 -0.111 0.000 0.819 461 G HN 0.513 nan 8.290 nan 0.000 0.531 462 Q N 0.531 120.150 119.800 -0.302 0.000 2.421 462 Q HA 0.400 4.740 4.340 0.000 0.000 0.255 462 Q C -0.092 175.636 176.000 -0.452 0.000 1.013 462 Q CA 0.487 55.908 55.803 -0.635 0.000 0.895 462 Q CB 0.671 28.632 28.738 -1.296 0.000 1.271 462 Q HN 0.511 nan 8.270 nan 0.000 0.460 463 K N -0.487 119.686 120.400 -0.379 0.000 2.562 463 K HA 0.485 4.805 4.320 0.000 0.000 0.267 463 K C -1.443 175.245 176.600 0.146 0.000 0.938 463 K CA -0.815 55.503 56.287 0.051 0.000 0.840 463 K CB 1.481 33.971 32.500 -0.016 0.000 1.390 463 K HN 0.312 nan 8.250 nan 0.000 0.428 464 T N 1.943 116.584 114.554 0.144 0.000 2.779 464 T HA 0.329 4.679 4.350 0.000 0.000 0.280 464 T C -0.861 173.758 174.700 -0.135 0.000 0.987 464 T CA -0.796 61.230 62.100 -0.123 0.000 0.966 464 T CB 0.963 69.479 68.868 -0.587 0.000 0.933 464 T HN 0.357 nan 8.240 nan 0.000 0.442 465 K N 3.081 123.410 120.400 -0.117 0.000 2.293 465 K HA 0.513 4.833 4.320 0.000 0.000 0.267 465 K C -0.766 175.755 176.600 -0.132 0.000 1.010 465 K CA -0.506 55.732 56.287 -0.082 0.000 0.875 465 K CB 1.360 33.856 32.500 -0.006 0.000 1.106 465 K HN 0.523 nan 8.250 nan 0.000 0.450 466 I N 6.293 126.796 120.570 -0.112 0.000 2.428 466 I HA 0.301 4.471 4.170 0.000 0.000 0.279 466 I C -0.438 175.648 176.117 -0.052 0.000 1.040 466 I CA -0.638 60.608 61.300 -0.089 0.000 1.171 466 I CB 0.561 38.517 38.000 -0.073 0.000 1.312 466 I HN 0.473 nan 8.210 nan 0.000 0.470 467 I N 1.356 121.895 120.570 -0.051 0.000 2.545 467 I HA 0.566 4.736 4.170 0.000 0.000 0.292 467 I C 0.520 176.617 176.117 -0.034 0.000 1.040 467 I CA -0.596 60.680 61.300 -0.040 0.000 1.068 467 I CB 2.075 40.049 38.000 -0.043 0.000 1.251 467 I HN 0.416 nan 8.210 nan 0.000 0.424 468 S N 2.467 118.151 115.700 -0.027 0.000 3.587 468 S HA -0.178 4.292 4.470 0.000 0.000 0.337 468 S C 0.115 174.704 174.600 -0.018 0.000 1.119 468 S CA 0.720 58.907 58.200 -0.022 0.000 0.976 468 S CB -2.196 60.990 63.200 -0.024 0.000 0.922 468 S HN 0.877 nan 8.310 nan 0.000 0.503 469 N N 1.484 120.174 118.700 -0.016 0.000 2.447 469 N HA 0.377 5.117 4.740 0.000 0.000 0.271 469 N C 0.539 176.040 175.510 -0.015 0.000 1.226 469 N CA -0.806 52.237 53.050 -0.011 0.000 0.980 469 N CB 0.504 38.990 38.487 -0.002 0.000 1.206 469 N HN 0.595 nan 8.380 nan 0.000 0.558 470 R N -0.823 119.667 120.500 -0.017 0.000 2.784 470 R HA 0.218 4.558 4.340 0.000 0.000 0.266 470 R C 1.410 177.690 176.300 -0.033 0.000 1.044 470 R CA 0.041 56.126 56.100 -0.025 0.000 1.151 470 R CB -0.386 29.896 30.300 -0.030 0.000 1.037 470 R HN 0.568 nan 8.270 nan 0.000 0.478 471 G N 0.504 109.286 108.800 -0.031 0.000 2.855 471 G HA2 -0.454 3.506 3.960 0.000 0.000 0.227 471 G HA3 -0.454 3.506 3.960 0.000 0.000 0.227 471 G C 0.845 175.723 174.900 -0.037 0.000 1.245 471 G CA 2.108 47.189 45.100 -0.031 0.000 0.781 471 G HN 1.054 nan 8.290 nan 0.000 0.666 472 E N -3.510 116.660 120.200 -0.051 0.000 3.464 472 E HA -0.205 4.145 4.350 0.000 0.000 0.133 472 E C 1.643 178.212 176.600 -0.052 0.000 0.741 472 E CA 1.047 57.413 56.400 -0.056 0.000 2.992 472 E CB -1.391 28.286 29.700 -0.038 0.000 1.265 472 E HN 0.267 nan 8.360 nan 0.000 0.737 473 N N 0.787 119.465 118.700 -0.038 0.000 2.188 473 N HA -0.041 4.699 4.740 0.000 0.000 0.184 473 N C 1.482 176.972 175.510 -0.035 0.000 1.018 473 N CA 1.613 54.644 53.050 -0.032 0.000 0.858 473 N CB -0.283 38.190 38.487 -0.024 0.000 0.989 473 N HN 0.290 nan 8.380 nan 0.000 0.426 474 S N -0.352 115.327 115.700 -0.036 0.000 2.359 474 S HA -0.167 4.303 4.470 0.000 0.000 0.223 474 S C 2.173 176.743 174.600 -0.051 0.000 1.039 474 S CA 1.404 59.582 58.200 -0.037 0.000 1.042 474 S CB -0.767 62.413 63.200 -0.033 0.000 0.915 474 S HN 0.502 nan 8.310 nan 0.000 0.439 475 c N 1.620 120.175 118.600 -0.075 0.000 2.413 475 c HA 0.009 4.579 4.570 0.000 0.000 0.276 475 c C 3.201 177.234 174.090 -0.095 0.000 1.248 475 c CA 1.514 57.773 56.329 -0.117 0.000 1.742 475 c CB -1.621 40.773 42.510 -0.194 0.000 2.017 475 c HN 0.837 nan 8.230 nan 0.000 0.481 476 K N 0.531 120.889 120.400 -0.071 0.000 2.057 476 K HA 0.101 4.421 4.320 0.000 0.000 0.206 476 K C 2.148 178.729 176.600 -0.032 0.000 1.050 476 K CA 1.722 57.980 56.287 -0.048 0.000 0.935 476 K CB -1.186 31.291 32.500 -0.038 0.000 0.715 476 K HN 0.586 nan 8.250 nan 0.000 0.439 477 A N 1.521 124.323 122.820 -0.030 0.000 2.032 477 A HA -0.111 4.209 4.320 0.000 0.000 0.221 477 A C 2.257 179.832 177.584 -0.015 0.000 1.165 477 A CA 2.376 54.401 52.037 -0.020 0.000 0.645 477 A CB -0.854 18.135 19.000 -0.018 0.000 0.807 477 A HN 0.766 nan 8.150 nan 0.000 0.453 478 T N -4.827 109.715 114.554 -0.019 0.000 3.214 478 T HA 0.461 4.812 4.350 0.000 0.000 0.264 478 T C 1.224 175.926 174.700 0.002 0.000 1.012 478 T CA 0.841 62.937 62.100 -0.008 0.000 0.901 478 T CB 0.102 68.964 68.868 -0.009 0.000 1.070 478 T HN 1.622 nan 8.240 nan 0.000 0.561 479 G N 1.633 110.433 108.800 -0.000 0.000 2.189 479 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 479 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 479 G C 0.105 175.030 174.900 0.041 0.000 0.975 479 G CA 0.088 45.198 45.100 0.017 0.000 0.644 479 G HN 0.624 nan 8.290 nan 0.000 0.537 480 Q N 0.278 120.083 119.800 0.009 0.000 2.534 480 Q HA 0.602 4.942 4.340 0.000 0.000 0.223 480 Q C -0.269 175.671 176.000 -0.100 0.000 1.239 480 Q CA 0.050 55.855 55.803 0.004 0.000 0.936 480 Q CB 1.220 29.889 28.738 -0.116 0.000 1.457 480 Q HN 0.298 nan 8.270 nan 0.000 0.547 481 V N 0.967 120.984 119.914 0.172 0.000 3.178 481 V HA 0.266 4.386 4.120 0.000 0.000 0.302 481 V C -0.774 175.483 176.094 0.272 0.000 1.262 481 V CA -0.990 61.396 62.300 0.144 0.000 1.030 481 V CB 2.259 34.105 31.823 0.038 0.000 1.074 481 V HN 0.686 nan 8.190 nan 0.000 0.438 482 c N 3.083 121.806 118.600 0.205 0.000 2.642 482 c HA 0.219 4.789 4.570 0.000 0.000 0.420 482 c C 0.745 174.907 174.090 0.119 0.000 1.349 482 c CA 0.092 56.513 56.329 0.153 0.000 1.821 482 c CB -1.199 41.360 42.510 0.082 0.000 2.637 482 c HN 0.970 nan 8.230 nan 0.000 0.605 483 H N 1.620 120.709 119.070 0.032 0.000 2.998 483 H HA 0.196 4.752 4.556 0.000 0.000 0.353 483 H C 1.145 176.479 175.328 0.011 0.000 1.099 483 H CA 0.981 57.041 56.048 0.019 0.000 1.393 483 H CB 0.725 30.490 29.762 0.004 0.000 1.343 483 H HN 0.786 nan 8.280 nan 0.000 0.609 484 A N 4.474 127.128 122.820 -0.277 0.000 1.948 484 A HA -0.184 4.136 4.320 0.000 0.000 0.220 484 A C 2.335 179.961 177.584 0.070 0.000 1.177 484 A CA 1.700 53.676 52.037 -0.101 0.000 0.636 484 A CB -0.726 18.166 19.000 -0.181 0.000 0.815 484 A HN 0.757 nan 8.150 nan 0.000 0.449 485 L N -0.351 121.038 121.223 0.278 0.000 2.456 485 L HA -0.105 4.235 4.340 0.000 0.000 0.224 485 L C 0.730 177.657 176.870 0.096 0.000 1.148 485 L CA -0.343 54.607 54.840 0.183 0.000 0.825 485 L CB -0.551 41.620 42.059 0.186 0.000 0.937 485 L HN 0.376 nan 8.230 nan 0.000 0.450 486 c N -0.245 118.412 118.600 0.095 0.000 2.657 486 c HA 0.232 4.802 4.570 0.000 0.000 0.404 486 c C 1.416 175.514 174.090 0.014 0.000 1.291 486 c CA -1.020 55.333 56.329 0.038 0.000 2.218 486 c CB 0.666 43.194 42.510 0.030 0.000 2.687 486 c HN 0.505 nan 8.230 nan 0.000 0.634 487 S N 2.225 117.922 115.700 -0.005 0.000 2.634 487 S HA 0.257 4.727 4.470 0.000 0.000 0.261 487 S C -2.103 172.482 174.600 -0.026 0.000 1.271 487 S CA -0.684 57.507 58.200 -0.015 0.000 0.985 487 S CB 0.101 63.288 63.200 -0.022 0.000 0.968 487 S HN 0.617 nan 8.310 nan 0.000 0.568 488 P HA 0.175 nan 4.420 nan 0.000 0.258 488 P C 0.345 177.610 177.300 -0.057 0.000 1.319 488 P CA 0.285 63.364 63.100 -0.035 0.000 0.785 488 P CB -0.083 31.601 31.700 -0.027 0.000 1.252 489 E N -0.177 119.980 120.200 -0.072 0.000 2.479 489 E HA 0.188 4.538 4.350 0.000 0.000 0.193 489 E C 1.250 177.745 176.600 -0.174 0.000 1.049 489 E CA 0.381 56.715 56.400 -0.111 0.000 0.870 489 E CB 0.056 29.697 29.700 -0.098 0.000 0.944 489 E HN 0.224 nan 8.360 nan 0.000 0.492 490 G N 0.865 109.575 108.800 -0.151 0.000 2.660 490 G HA2 -0.212 3.748 3.960 0.000 0.000 0.247 490 G HA3 -0.212 3.748 3.960 0.000 0.000 0.247 490 G C -0.131 174.628 174.900 -0.235 0.000 1.328 490 G CA -0.629 44.352 45.100 -0.199 0.000 0.884 490 G HN 0.410 nan 8.290 nan 0.000 0.531 491 c N -4.211 114.210 118.600 -0.299 0.000 3.318 491 c HA 0.817 5.387 4.570 0.000 0.000 0.322 491 c C 0.433 174.289 174.090 -0.390 0.000 1.398 491 c CA -0.524 55.637 56.329 -0.280 0.000 1.339 491 c CB 0.749 43.193 42.510 -0.110 0.000 1.668 491 c HN 1.176 nan 8.230 nan 0.000 0.462 492 W N 0.918 122.134 121.300 -0.140 0.000 3.107 492 W HA 0.539 5.199 4.660 0.000 0.000 0.293 492 W C 1.143 177.512 176.519 -0.251 0.000 1.239 492 W CA 0.702 57.965 57.345 -0.135 0.000 1.653 492 W CB 0.681 30.076 29.460 -0.109 0.000 1.068 492 W HN 1.277 nan 8.180 nan 0.000 0.615 493 G N -0.690 107.943 108.800 -0.278 0.000 2.570 493 G HA2 0.237 4.197 3.960 0.000 0.000 0.310 493 G HA3 0.237 4.197 3.960 0.000 0.000 0.310 493 G C -2.513 171.951 174.900 -0.727 0.000 1.266 493 G CA -0.499 44.171 45.100 -0.716 0.000 0.825 493 G HN -0.402 nan 8.290 nan 0.000 0.483 494 P HA 0.201 nan 4.420 nan 0.000 0.239 494 P C 0.075 177.384 177.300 0.015 0.000 1.188 494 P CA 0.436 63.466 63.100 -0.116 0.000 0.794 494 P CB 0.511 32.248 31.700 0.061 0.000 0.937 495 E N 0.566 120.734 120.200 -0.054 0.000 2.349 495 E HA 0.142 4.492 4.350 0.000 0.000 0.265 495 E C -1.696 174.798 176.600 -0.175 0.000 1.064 495 E CA -2.110 54.242 56.400 -0.079 0.000 0.886 495 E CB 0.033 29.692 29.700 -0.068 0.000 1.036 495 E HN -0.026 nan 8.360 nan 0.000 0.413 496 P HA -0.253 nan 4.420 nan 0.000 0.218 496 P C 1.317 178.521 177.300 -0.159 0.000 1.154 496 P CA 2.504 65.378 63.100 -0.377 0.000 0.872 496 P CB 0.072 31.520 31.700 -0.421 0.000 0.790 497 R N 0.030 120.460 120.500 -0.116 0.000 2.285 497 R HA -0.112 4.228 4.340 0.000 0.000 0.213 497 R C 1.582 177.867 176.300 -0.025 0.000 1.068 497 R CA 1.701 57.763 56.100 -0.063 0.000 1.004 497 R CB -1.905 28.359 30.300 -0.060 0.000 0.873 497 R HN 0.274 nan 8.270 nan 0.000 0.467 498 D N -0.748 119.637 120.400 -0.026 0.000 2.349 498 D HA 0.067 4.707 4.640 0.000 0.000 0.215 498 D C 0.059 176.403 176.300 0.074 0.000 1.016 498 D CA 0.117 54.139 54.000 0.036 0.000 0.870 498 D CB -0.428 40.357 40.800 -0.026 0.000 0.917 498 D HN 0.455 nan 8.370 nan 0.000 0.524 499 c N 0.873 119.484 118.600 0.017 0.000 2.662 499 c HA 0.069 4.639 4.570 0.000 0.000 0.420 499 c C 2.422 176.531 174.090 0.031 0.000 1.314 499 c CA -0.757 55.572 56.329 0.000 0.000 1.963 499 c CB 1.150 43.654 42.510 -0.010 0.000 2.686 499 c HN 0.072 nan 8.230 nan 0.000 0.609 500 V N 2.695 122.592 119.914 -0.029 0.000 2.323 500 V HA -0.032 4.088 4.120 0.000 0.000 0.244 500 V C 1.047 177.138 176.094 -0.005 0.000 1.041 500 V CA 1.731 64.025 62.300 -0.010 0.000 1.025 500 V CB -0.339 31.409 31.823 -0.124 0.000 0.656 500 V HN 0.958 nan 8.190 nan 0.000 0.451 501 S N -3.052 112.633 115.700 -0.025 0.000 2.704 501 S HA 0.527 4.997 4.470 0.000 0.000 0.296 501 S C -0.640 173.953 174.600 -0.012 0.000 1.138 501 S CA -0.602 57.588 58.200 -0.016 0.000 0.875 501 S CB 1.917 65.102 63.200 -0.024 0.000 1.151 501 S HN 0.302 nan 8.310 nan 0.000 0.500 502 C N 0.000 119.296 119.300 -0.007 0.000 2.653 502 C HA 0.000 4.460 4.460 0.000 0.000 0.325 502 C CA 0.000 59.016 59.018 -0.003 0.000 1.963 502 C CB 0.000 27.739 27.740 -0.001 0.000 2.134 502 C HN 0.000 nan 8.230 nan 0.000 0.568