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 1yin_1_A DATA FIRST_RESID 307 DATA SEQUENCE ALSLTADQMV SALLDAEPPI LYSEYDPTRP FSEASMMGLL TNLADRELVH DATA SEQUENCE MINWAKRVPG FVDLTLHDQV HLLECAWLEI LMIGLVWRSM EHPGKLLFAP DATA SEQUENCE NLLLDRNQGK CVEGMVEIFD MLLATSSRFR MMNLQGEEFV CLKSIILLNS DATA SEQUENCE GVYTFLSSTL KSLEEKDHIH RVLDKITDTL IHLMAKAGLT LQQQHQRLAQ DATA SEQUENCE LLLILSHIRH MSNKGMEHLY SMXXXXVVPL YDLLLEMLDA HRLHA 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 307 A HA 0.000 nan 4.320 nan 0.000 0.244 307 A C 0.000 177.576 177.584 -0.014 0.000 1.274 307 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 307 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 308 L N -1.846 119.374 121.223 -0.005 0.000 3.610 308 L HA 0.334 4.676 4.340 0.003 0.000 0.362 308 L C 1.320 178.187 176.870 -0.005 0.000 1.003 308 L CA 1.197 56.035 54.840 -0.005 0.000 1.443 308 L CB 0.700 42.765 42.059 0.010 0.000 2.184 308 L HN 0.198 nan 8.230 nan 0.000 0.613 309 S N -0.004 115.694 115.700 -0.003 0.000 2.846 309 S HA 0.455 4.927 4.470 0.003 0.000 0.249 309 S C -0.374 174.218 174.600 -0.012 0.000 1.028 309 S CA -0.229 57.967 58.200 -0.007 0.000 1.043 309 S CB 0.358 63.557 63.200 -0.001 0.000 0.990 309 S HN 0.041 nan 8.310 nan 0.000 0.564 310 L N 2.062 123.276 121.223 -0.016 0.000 2.287 310 L HA 0.495 4.837 4.340 0.003 0.000 0.287 310 L C 0.607 177.454 176.870 -0.038 0.000 1.022 310 L CA 0.112 54.940 54.840 -0.021 0.000 0.814 310 L CB 1.587 43.636 42.059 -0.016 0.000 1.217 310 L HN 0.028 nan 8.230 nan 0.000 0.420 311 T N 2.523 117.048 114.554 -0.047 0.000 2.667 311 T HA 0.243 4.595 4.350 0.003 0.000 0.305 311 T C 1.299 175.942 174.700 -0.096 0.000 1.022 311 T CA 0.383 62.434 62.100 -0.082 0.000 0.995 311 T CB 1.159 69.974 68.868 -0.089 0.000 1.026 311 T HN 0.778 nan 8.240 nan 0.000 0.527 312 A N 0.999 123.716 122.820 -0.171 0.000 1.929 312 A HA 0.031 4.353 4.320 0.003 0.000 0.216 312 A C 1.934 179.478 177.584 -0.068 0.000 1.176 312 A CA 1.968 53.917 52.037 -0.147 0.000 0.628 312 A CB -0.792 18.043 19.000 -0.275 0.000 0.816 312 A HN 0.918 nan 8.150 nan 0.000 0.444 313 D N -1.168 119.186 120.400 -0.077 0.000 2.312 313 D HA -0.054 4.588 4.640 0.003 0.000 0.211 313 D C 2.063 178.363 176.300 -0.001 0.000 0.964 313 D CA 0.842 54.848 54.000 0.009 0.000 0.877 313 D CB 0.016 40.840 40.800 0.039 0.000 0.924 313 D HN 0.579 nan 8.370 nan 0.000 0.515 314 Q N -0.457 119.329 119.800 -0.023 0.000 2.062 314 Q HA -0.083 4.259 4.340 0.003 0.000 0.196 314 Q C 1.960 177.951 176.000 -0.015 0.000 0.967 314 Q CA 0.764 56.557 55.803 -0.016 0.000 0.832 314 Q CB 0.043 28.767 28.738 -0.023 0.000 0.899 314 Q HN 0.209 nan 8.270 nan 0.000 0.442 315 M N -0.383 119.203 119.600 -0.023 0.000 2.067 315 M HA -0.160 4.322 4.480 0.003 0.000 0.260 315 M C 1.884 178.176 176.300 -0.014 0.000 1.069 315 M CA 1.425 56.711 55.300 -0.023 0.000 1.117 315 M CB -0.276 32.306 32.600 -0.029 0.000 1.334 315 M HN 0.057 nan 8.290 nan 0.000 0.407 316 V N -0.569 119.343 119.914 -0.003 0.000 2.332 316 V HA -0.286 3.836 4.120 0.003 0.000 0.248 316 V C 2.507 178.607 176.094 0.009 0.000 1.055 316 V CA 2.160 64.463 62.300 0.005 0.000 1.038 316 V CB -0.911 30.927 31.823 0.026 0.000 0.651 316 V HN 0.603 nan 8.190 nan 0.000 0.450 317 S N -0.771 114.936 115.700 0.012 0.000 2.355 317 S HA -0.147 4.325 4.470 0.003 0.000 0.222 317 S C 2.203 176.813 174.600 0.016 0.000 1.031 317 S CA 1.359 59.570 58.200 0.018 0.000 0.993 317 S CB -0.369 62.841 63.200 0.017 0.000 0.859 317 S HN 0.655 nan 8.310 nan 0.000 0.453 318 A N 1.334 124.157 122.820 0.005 0.000 1.917 318 A HA -0.081 4.241 4.320 0.003 0.000 0.219 318 A C 2.117 179.706 177.584 0.009 0.000 1.182 318 A CA 1.351 53.388 52.037 0.000 0.000 0.633 318 A CB -0.742 18.247 19.000 -0.019 0.000 0.819 318 A HN 0.513 nan 8.150 nan 0.000 0.448 319 L N -0.877 120.351 121.223 0.008 0.000 2.005 319 L HA -0.137 4.205 4.340 0.003 0.000 0.207 319 L C 2.558 179.473 176.870 0.075 0.000 1.072 319 L CA 1.124 55.984 54.840 0.035 0.000 0.744 319 L CB -0.587 41.476 42.059 0.007 0.000 0.895 319 L HN 0.377 nan 8.230 nan 0.000 0.433 320 L N -0.388 120.861 121.223 0.045 0.000 2.187 320 L HA -0.237 4.105 4.340 0.003 0.000 0.213 320 L C 1.933 178.846 176.870 0.072 0.000 1.100 320 L CA 0.970 55.841 54.840 0.052 0.000 0.765 320 L CB -0.527 41.558 42.059 0.043 0.000 0.904 320 L HN 0.303 nan 8.230 nan 0.000 0.437 321 D N -0.130 120.310 120.400 0.067 0.000 2.213 321 D HA -0.011 4.631 4.640 0.003 0.000 0.205 321 D C 2.117 178.474 176.300 0.095 0.000 0.961 321 D CA 1.101 55.142 54.000 0.069 0.000 0.853 321 D CB 0.155 40.984 40.800 0.049 0.000 0.967 321 D HN 0.228 nan 8.370 nan 0.000 0.496 322 A N 0.628 123.520 122.820 0.121 0.000 2.206 322 A HA -0.040 4.282 4.320 0.003 0.000 0.211 322 A C 0.902 178.688 177.584 0.338 0.000 1.158 322 A CA 0.199 52.347 52.037 0.185 0.000 0.761 322 A CB -0.085 18.975 19.000 0.100 0.000 0.801 322 A HN -0.081 nan 8.150 nan 0.000 0.473 323 E N 1.752 122.091 120.200 0.232 0.000 2.529 323 E HA 0.090 4.442 4.350 0.003 0.000 0.259 323 E C -2.073 174.591 176.600 0.107 0.000 0.966 323 E CA -1.235 55.249 56.400 0.139 0.000 0.937 323 E CB 0.319 30.073 29.700 0.090 0.000 0.923 323 E HN 0.364 nan 8.360 nan 0.000 0.468 324 P HA 0.217 nan 4.420 nan 0.000 0.274 324 P C -2.342 174.946 177.300 -0.020 0.000 1.246 324 P CA -1.079 62.039 63.100 0.030 0.000 0.795 324 P CB -0.262 31.427 31.700 -0.018 0.000 1.006 325 P HA 0.355 nan 4.420 nan 0.000 0.276 325 P C -0.383 176.854 177.300 -0.103 0.000 1.252 325 P CA -0.328 62.715 63.100 -0.096 0.000 0.802 325 P CB 0.777 32.375 31.700 -0.171 0.000 1.035 326 I N 0.841 121.385 120.570 -0.043 0.000 2.365 326 I HA 0.235 4.407 4.170 0.003 0.000 0.291 326 I C 0.522 176.621 176.117 -0.031 0.000 1.004 326 I CA -0.519 60.752 61.300 -0.049 0.000 1.311 326 I CB 0.508 38.474 38.000 -0.058 0.000 1.401 326 I HN 0.091 nan 8.210 nan 0.000 0.491 327 L N 5.573 126.776 121.223 -0.033 0.000 2.322 327 L HA 0.509 4.851 4.340 0.003 0.000 0.269 327 L C -0.913 175.977 176.870 0.034 0.000 1.012 327 L CA -0.940 53.938 54.840 0.063 0.000 0.815 327 L CB 1.054 43.153 42.059 0.066 0.000 1.295 327 L HN 0.346 nan 8.230 nan 0.000 0.438 328 Y N -0.139 120.191 120.300 0.050 0.000 2.335 328 Y HA 0.252 4.803 4.550 0.003 0.000 0.323 328 Y C 0.730 176.699 175.900 0.115 0.000 1.224 328 Y CA 0.074 58.219 58.100 0.075 0.000 1.241 328 Y CB 1.837 40.327 38.460 0.051 0.000 1.235 328 Y HN 0.478 nan 8.280 nan 0.000 0.492 329 S N 1.307 117.182 115.700 0.291 0.000 2.565 329 S HA 0.196 4.668 4.470 0.003 0.000 0.276 329 S C -0.641 174.184 174.600 0.376 0.000 1.326 329 S CA -0.694 57.692 58.200 0.310 0.000 1.045 329 S CB 0.134 63.532 63.200 0.329 0.000 0.918 329 S HN 0.619 nan 8.310 nan 0.000 0.505 330 E N 3.346 123.727 120.200 0.302 0.000 2.081 330 E HA 0.451 4.803 4.350 0.003 0.000 0.276 330 E C -1.329 175.488 176.600 0.361 0.000 0.950 330 E CA -0.471 56.077 56.400 0.248 0.000 0.776 330 E CB 0.867 30.655 29.700 0.148 0.000 1.094 330 E HN 0.620 nan 8.360 nan 0.000 0.402 331 Y N -0.440 119.907 120.300 0.079 0.000 2.583 331 Y HA 0.233 4.785 4.550 0.003 0.000 0.330 331 Y C -1.427 174.519 175.900 0.076 0.000 1.185 331 Y CA -1.625 56.518 58.100 0.072 0.000 1.107 331 Y CB 0.612 39.124 38.460 0.087 0.000 1.344 331 Y HN 0.181 nan 8.280 nan 0.000 0.463 332 D N 5.136 125.518 120.400 -0.031 0.000 2.358 332 D HA 0.228 4.870 4.640 0.003 0.000 0.258 332 D C -1.684 174.536 176.300 -0.134 0.000 1.223 332 D CA -1.916 52.023 54.000 -0.102 0.000 0.886 332 D CB 1.473 42.270 40.800 -0.005 0.000 1.120 332 D HN 0.505 nan 8.370 nan 0.000 0.482 333 P HA -0.025 nan 4.420 nan 0.000 0.249 333 P C 0.810 178.098 177.300 -0.021 0.000 1.241 333 P CA 0.493 63.505 63.100 -0.147 0.000 0.781 333 P CB 0.046 31.634 31.700 -0.187 0.000 1.088 334 T N -4.764 109.784 114.554 -0.010 0.000 3.037 334 T HA 0.232 4.584 4.350 0.003 0.000 0.251 334 T C 1.151 175.876 174.700 0.043 0.000 1.079 334 T CA -0.023 62.085 62.100 0.013 0.000 1.067 334 T CB -0.432 68.436 68.868 0.000 0.000 0.948 334 T HN 0.073 nan 8.240 nan 0.000 0.496 335 R N 2.175 122.717 120.500 0.070 0.000 2.536 335 R HA 0.771 5.113 4.340 0.003 0.000 0.279 335 R C -2.634 173.753 176.300 0.145 0.000 1.001 335 R CA -2.161 53.994 56.100 0.092 0.000 1.027 335 R CB -1.183 29.169 30.300 0.088 0.000 1.096 335 R HN 0.356 nan 8.270 nan 0.000 0.502 336 P HA 0.097 nan 4.420 nan 0.000 0.271 336 P C -0.034 177.417 177.300 0.251 0.000 1.238 336 P CA -0.305 62.893 63.100 0.164 0.000 0.794 336 P CB 0.312 32.077 31.700 0.108 0.000 0.959 337 F N 0.385 120.365 119.950 0.050 0.000 2.473 337 F HA -0.059 4.470 4.527 0.003 0.000 0.294 337 F C 2.271 178.068 175.800 -0.004 0.000 1.103 337 F CA 0.945 58.960 58.000 0.025 0.000 1.442 337 F CB -0.637 38.370 39.000 0.012 0.000 1.097 337 F HN 0.153 nan 8.300 nan 0.000 0.547 338 S N -0.327 115.409 115.700 0.060 0.000 2.440 338 S HA -0.202 4.270 4.470 0.003 0.000 0.238 338 S C 1.651 176.198 174.600 -0.089 0.000 1.010 338 S CA 1.336 59.517 58.200 -0.032 0.000 0.972 338 S CB -0.443 62.765 63.200 0.013 0.000 0.774 338 S HN 0.503 nan 8.310 nan 0.000 0.501 339 E N 0.943 121.105 120.200 -0.064 0.000 2.442 339 E HA 0.202 4.554 4.350 0.003 0.000 0.195 339 E C 0.393 176.924 176.600 -0.115 0.000 1.030 339 E CA 0.106 56.469 56.400 -0.062 0.000 0.869 339 E CB 0.124 29.820 29.700 -0.006 0.000 0.857 339 E HN 0.468 nan 8.360 nan 0.000 0.505 340 A N 1.820 124.499 122.820 -0.234 0.000 2.366 340 A HA 0.189 4.510 4.320 0.003 0.000 0.322 340 A C 0.109 177.471 177.584 -0.370 0.000 1.397 340 A CA -0.267 51.588 52.037 -0.303 0.000 0.984 340 A CB 0.616 19.352 19.000 -0.440 0.000 1.149 340 A HN 0.006 nan 8.150 nan 0.000 0.540 341 S N 3.019 118.585 115.700 -0.223 0.000 2.596 341 S HA -0.000 4.472 4.470 0.003 0.000 0.298 341 S C 1.229 175.689 174.600 -0.234 0.000 1.255 341 S CA 0.278 58.362 58.200 -0.194 0.000 1.083 341 S CB -0.270 62.859 63.200 -0.117 0.000 0.837 341 S HN 0.739 nan 8.310 nan 0.000 0.499 342 M N 5.613 125.064 119.600 -0.248 0.000 2.099 342 M HA -0.050 4.432 4.480 0.003 0.000 0.262 342 M C 1.929 178.131 176.300 -0.163 0.000 1.067 342 M CA 1.700 56.857 55.300 -0.238 0.000 1.124 342 M CB -0.224 32.251 32.600 -0.209 0.000 1.353 342 M HN 0.836 nan 8.290 nan 0.000 0.410 343 M N 0.439 119.970 119.600 -0.114 0.000 2.213 343 M HA -0.017 4.465 4.480 0.003 0.000 0.263 343 M C 1.858 178.123 176.300 -0.058 0.000 1.062 343 M CA 2.045 57.305 55.300 -0.068 0.000 1.105 343 M CB -1.111 31.464 32.600 -0.041 0.000 1.385 343 M HN 0.341 nan 8.290 nan 0.000 0.417 344 G N 0.167 108.925 108.800 -0.070 0.000 2.433 344 G HA2 -0.193 3.769 3.960 0.003 0.000 0.216 344 G HA3 -0.193 3.769 3.960 0.003 0.000 0.216 344 G C 1.543 176.415 174.900 -0.047 0.000 1.186 344 G CA 1.093 46.164 45.100 -0.049 0.000 0.779 344 G HN 0.492 nan 8.290 nan 0.000 0.543 345 L N -0.091 121.079 121.223 -0.088 0.000 1.990 345 L HA -0.127 4.215 4.340 0.003 0.000 0.213 345 L C 2.990 179.820 176.870 -0.067 0.000 1.072 345 L CA 1.081 55.869 54.840 -0.088 0.000 0.755 345 L CB -0.398 41.552 42.059 -0.181 0.000 0.889 345 L HN 0.215 nan 8.230 nan 0.000 0.432 346 L N -1.377 119.779 121.223 -0.113 0.000 2.093 346 L HA -0.162 4.180 4.340 0.003 0.000 0.208 346 L C 2.538 179.409 176.870 0.001 0.000 1.085 346 L CA 1.285 56.057 54.840 -0.114 0.000 0.755 346 L CB -0.794 41.151 42.059 -0.191 0.000 0.904 346 L HN 0.286 nan 8.230 nan 0.000 0.435 347 T N -0.843 113.718 114.554 0.012 0.000 2.812 347 T HA -0.115 4.237 4.350 0.003 0.000 0.264 347 T C 1.719 176.449 174.700 0.051 0.000 1.042 347 T CA 1.123 63.252 62.100 0.048 0.000 1.140 347 T CB -0.239 68.648 68.868 0.033 0.000 0.870 347 T HN 0.345 nan 8.240 nan 0.000 0.445 348 N N 0.870 119.592 118.700 0.038 0.000 2.223 348 N HA -0.062 4.680 4.740 0.003 0.000 0.185 348 N C 1.788 177.341 175.510 0.072 0.000 1.016 348 N CA 0.723 53.802 53.050 0.049 0.000 0.863 348 N CB -0.159 38.356 38.487 0.047 0.000 0.983 348 N HN 0.154 nan 8.380 nan 0.000 0.429 349 L N 1.590 122.861 121.223 0.079 0.000 2.005 349 L HA -0.028 4.314 4.340 0.003 0.000 0.207 349 L C 2.332 179.276 176.870 0.122 0.000 1.072 349 L CA 1.472 56.375 54.840 0.105 0.000 0.744 349 L CB -0.978 41.144 42.059 0.106 0.000 0.895 349 L HN 0.025 nan 8.230 nan 0.000 0.433 350 A N -0.750 122.150 122.820 0.133 0.000 1.917 350 A HA -0.260 4.062 4.320 0.003 0.000 0.219 350 A C 2.041 179.706 177.584 0.135 0.000 1.182 350 A CA 2.118 54.258 52.037 0.172 0.000 0.633 350 A CB -0.911 18.222 19.000 0.221 0.000 0.819 350 A HN 0.561 nan 8.150 nan 0.000 0.448 351 D N -0.946 119.506 120.400 0.086 0.000 2.117 351 D HA -0.099 4.543 4.640 0.003 0.000 0.198 351 D C 2.155 178.492 176.300 0.061 0.000 0.982 351 D CA 0.989 55.012 54.000 0.039 0.000 0.828 351 D CB -0.330 40.480 40.800 0.016 0.000 0.967 351 D HN 0.409 nan 8.370 nan 0.000 0.464 352 R N 0.587 121.143 120.500 0.093 0.000 2.120 352 R HA -0.084 4.258 4.340 0.003 0.000 0.234 352 R C 2.013 178.431 176.300 0.198 0.000 1.123 352 R CA 0.917 57.095 56.100 0.130 0.000 0.975 352 R CB 0.087 30.474 30.300 0.146 0.000 0.866 352 R HN 0.307 nan 8.270 nan 0.000 0.446 353 E N 0.155 120.459 120.200 0.173 0.000 2.152 353 E HA -0.176 4.176 4.350 0.003 0.000 0.192 353 E C 1.873 178.578 176.600 0.175 0.000 0.983 353 E CA 0.577 57.088 56.400 0.185 0.000 0.818 353 E CB 0.001 29.784 29.700 0.140 0.000 0.758 353 E HN 0.135 nan 8.360 nan 0.000 0.467 354 L N 0.919 122.219 121.223 0.128 0.000 2.017 354 L HA -0.187 4.155 4.340 0.003 0.000 0.208 354 L C 2.216 179.126 176.870 0.066 0.000 1.073 354 L CA 1.384 56.279 54.840 0.091 0.000 0.745 354 L CB -0.352 41.711 42.059 0.006 0.000 0.894 354 L HN -0.076 nan 8.230 nan 0.000 0.432 355 V N -0.304 119.627 119.914 0.029 0.000 2.252 355 V HA -0.379 3.743 4.120 0.003 0.000 0.249 355 V C 2.576 178.647 176.094 -0.038 0.000 1.056 355 V CA 2.219 64.494 62.300 -0.041 0.000 1.022 355 V CB -1.189 30.561 31.823 -0.122 0.000 0.641 355 V HN 0.571 nan 8.190 nan 0.000 0.445 356 H N -0.997 118.111 119.070 0.063 0.000 2.421 356 H HA -0.110 4.448 4.556 0.003 0.000 0.298 356 H C 2.248 177.642 175.328 0.110 0.000 1.087 356 H CA 1.994 58.089 56.048 0.079 0.000 1.330 356 H CB -0.120 29.683 29.762 0.068 0.000 1.388 356 H HN 0.407 nan 8.280 nan 0.000 0.526 357 M N 0.387 120.111 119.600 0.207 0.000 2.229 357 M HA -0.130 4.352 4.480 0.003 0.000 0.264 357 M C 1.735 178.179 176.300 0.240 0.000 1.063 357 M CA 1.143 56.571 55.300 0.214 0.000 1.114 357 M CB 0.079 32.772 32.600 0.156 0.000 1.387 357 M HN 0.074 nan 8.290 nan 0.000 0.420 358 I N 1.181 121.832 120.570 0.135 0.000 2.226 358 I HA -0.297 3.875 4.170 0.003 0.000 0.245 358 I C 1.838 178.001 176.117 0.077 0.000 1.100 358 I CA 1.330 62.680 61.300 0.084 0.000 1.374 358 I CB -1.675 36.351 38.000 0.044 0.000 1.057 358 I HN 0.438 nan 8.210 nan 0.000 0.413 359 N N -0.015 118.746 118.700 0.102 0.000 2.244 359 N HA -0.233 4.509 4.740 0.003 0.000 0.183 359 N C 1.732 177.310 175.510 0.114 0.000 1.016 359 N CA 1.175 54.280 53.050 0.092 0.000 0.866 359 N CB -0.457 38.088 38.487 0.096 0.000 0.980 359 N HN 0.524 nan 8.380 nan 0.000 0.430 360 W N 2.393 123.683 121.300 -0.017 0.000 2.355 360 W HA -0.055 4.610 4.660 0.007 0.000 0.309 360 W C 2.389 178.840 176.519 -0.113 0.000 1.206 360 W CA 2.067 59.385 57.345 -0.045 0.000 1.284 360 W CB -0.447 28.987 29.460 -0.043 0.000 1.145 360 W HN 0.047 nan 8.180 nan 0.000 0.502 361 A N 1.087 123.686 122.820 -0.368 0.000 1.933 361 A HA -0.217 4.105 4.320 0.003 0.000 0.218 361 A C 1.942 179.131 177.584 -0.659 0.000 1.175 361 A CA 1.971 53.463 52.037 -0.907 0.000 0.628 361 A CB -0.760 17.750 19.000 -0.815 0.000 0.814 361 A HN 0.456 nan 8.150 nan 0.000 0.444 362 K N -0.639 119.629 120.400 -0.219 0.000 2.442 362 K HA -0.029 4.293 4.320 0.003 0.000 0.198 362 K C 1.493 178.041 176.600 -0.087 0.000 1.042 362 K CA 0.783 57.073 56.287 0.005 0.000 0.958 362 K CB -0.032 32.501 32.500 0.054 0.000 0.766 362 K HN 0.370 nan 8.250 nan 0.000 0.474 363 R N 0.937 121.296 120.500 -0.236 0.000 2.334 363 R HA 0.132 4.474 4.340 0.003 0.000 0.216 363 R C -0.136 175.992 176.300 -0.286 0.000 0.905 363 R CA -0.113 55.871 56.100 -0.194 0.000 1.064 363 R CB 0.646 30.868 30.300 -0.130 0.000 1.046 363 R HN -0.101 nan 8.270 nan 0.000 0.508 364 V N 3.741 123.378 119.914 -0.462 0.000 2.455 364 V HA 0.124 4.246 4.120 0.003 0.000 0.273 364 V C -2.098 173.904 176.094 -0.154 0.000 1.045 364 V CA -1.744 60.302 62.300 -0.424 0.000 0.976 364 V CB 1.131 32.541 31.823 -0.687 0.000 0.993 364 V HN 0.008 nan 8.190 nan 0.000 0.475 365 P HA 0.125 nan 4.420 nan 0.000 0.260 365 P C 0.983 178.307 177.300 0.040 0.000 1.172 365 P CA 1.563 64.651 63.100 -0.020 0.000 0.760 365 P CB 0.354 32.037 31.700 -0.028 0.000 0.773 366 G N 2.744 111.606 108.800 0.104 0.000 2.225 366 G HA2 -0.382 3.580 3.960 0.003 0.000 0.254 366 G HA3 -0.382 3.580 3.960 0.003 0.000 0.254 366 G C 0.844 175.883 174.900 0.232 0.000 0.988 366 G CA 0.199 45.446 45.100 0.244 0.000 0.625 366 G HN 0.495 nan 8.290 nan 0.000 0.527 367 F N 2.099 122.050 119.950 0.001 0.000 2.134 367 F HA 0.025 4.553 4.527 0.001 0.000 0.299 367 F C 2.577 178.364 175.800 -0.022 0.000 1.097 367 F CA 2.770 60.757 58.000 -0.021 0.000 1.264 367 F CB -0.120 38.814 39.000 -0.111 0.000 1.001 367 F HN 0.470 nan 8.300 nan 0.000 0.479 368 V N -2.852 117.084 119.914 0.038 0.000 3.573 368 V HA 0.015 4.137 4.120 0.003 0.000 0.270 368 V C 0.897 176.915 176.094 -0.127 0.000 1.221 368 V CA 1.162 63.420 62.300 -0.070 0.000 1.163 368 V CB -0.799 31.033 31.823 0.015 0.000 0.847 368 V HN 0.152 nan 8.190 nan 0.000 0.468 369 D N 0.703 121.017 120.400 -0.143 0.000 2.340 369 D HA 0.253 4.895 4.640 0.003 0.000 0.220 369 D C 0.789 176.926 176.300 -0.272 0.000 1.039 369 D CA 0.276 54.148 54.000 -0.214 0.000 0.866 369 D CB 0.286 40.907 40.800 -0.299 0.000 0.913 369 D HN 0.437 nan 8.370 nan 0.000 0.523 370 L N 1.107 122.169 121.223 -0.269 0.000 2.453 370 L HA 0.132 4.474 4.340 0.003 0.000 0.261 370 L C 1.321 178.052 176.870 -0.232 0.000 1.179 370 L CA -0.448 54.233 54.840 -0.265 0.000 0.813 370 L CB 0.775 42.632 42.059 -0.336 0.000 1.110 370 L HN -0.010 nan 8.230 nan 0.000 0.466 371 T N -1.023 113.419 114.554 -0.187 0.000 2.795 371 T HA 0.019 4.371 4.350 0.003 0.000 0.314 371 T C 1.055 175.682 174.700 -0.121 0.000 1.069 371 T CA -0.593 61.430 62.100 -0.128 0.000 1.071 371 T CB 0.769 69.584 68.868 -0.087 0.000 0.988 371 T HN 0.419 nan 8.240 nan 0.000 0.543 372 L N 0.925 122.109 121.223 -0.065 0.000 2.012 372 L HA -0.041 4.301 4.340 0.003 0.000 0.210 372 L C 2.622 179.493 176.870 0.002 0.000 1.073 372 L CA 2.394 57.209 54.840 -0.043 0.000 0.748 372 L CB -1.457 40.597 42.059 -0.009 0.000 0.891 372 L HN 1.043 nan 8.230 nan 0.000 0.431 373 H N -1.055 118.002 119.070 -0.022 0.000 2.319 373 H HA -0.178 4.380 4.556 0.003 0.000 0.299 373 H C 1.765 177.139 175.328 0.078 0.000 1.092 373 H CA 2.253 58.342 56.048 0.068 0.000 1.302 373 H CB -0.084 29.732 29.762 0.090 0.000 1.373 373 H HN 0.358 nan 8.280 nan 0.000 0.497 374 D N -0.039 120.350 120.400 -0.018 0.000 2.178 374 D HA -0.116 4.526 4.640 0.003 0.000 0.202 374 D C 2.166 178.506 176.300 0.067 0.000 0.974 374 D CA 0.920 54.900 54.000 -0.033 0.000 0.841 374 D CB -0.171 40.477 40.800 -0.253 0.000 0.953 374 D HN 0.610 nan 8.370 nan 0.000 0.478 375 Q N 0.047 119.777 119.800 -0.117 0.000 2.046 375 Q HA -0.077 4.265 4.340 0.003 0.000 0.200 375 Q C 2.361 178.435 176.000 0.124 0.000 0.975 375 Q CA 0.794 56.509 55.803 -0.147 0.000 0.836 375 Q CB 0.081 28.631 28.738 -0.314 0.000 0.896 375 Q HN 0.129 nan 8.270 nan 0.000 0.428 376 V N 0.326 120.223 119.914 -0.027 0.000 2.287 376 V HA -0.311 3.811 4.120 0.003 0.000 0.248 376 V C 2.153 178.237 176.094 -0.017 0.000 1.053 376 V CA 2.389 64.604 62.300 -0.143 0.000 1.027 376 V CB -0.699 30.772 31.823 -0.587 0.000 0.646 376 V HN 0.464 nan 8.190 nan 0.000 0.447 377 H N -0.178 118.868 119.070 -0.039 0.000 2.353 377 H HA -0.111 4.447 4.556 0.003 0.000 0.300 377 H C 2.063 177.466 175.328 0.124 0.000 1.090 377 H CA 1.877 57.973 56.048 0.079 0.000 1.327 377 H CB -0.179 29.648 29.762 0.107 0.000 1.383 377 H HN 0.330 nan 8.280 nan 0.000 0.508 378 L N -0.235 121.116 121.223 0.214 0.000 2.046 378 L HA -0.161 4.181 4.340 0.003 0.000 0.208 378 L C 2.537 179.466 176.870 0.098 0.000 1.077 378 L CA 1.050 55.971 54.840 0.135 0.000 0.747 378 L CB -0.384 41.873 42.059 0.331 0.000 0.896 378 L HN 0.339 nan 8.230 nan 0.000 0.432 379 L N -0.440 120.888 121.223 0.176 0.000 2.093 379 L HA -0.208 4.134 4.340 0.003 0.000 0.208 379 L C 2.619 179.603 176.870 0.189 0.000 1.085 379 L CA 1.142 56.083 54.840 0.168 0.000 0.755 379 L CB -0.324 41.834 42.059 0.165 0.000 0.904 379 L HN 0.318 nan 8.230 nan 0.000 0.435 380 E N -0.718 119.552 120.200 0.118 0.000 2.153 380 E HA -0.241 4.111 4.350 0.003 0.000 0.194 380 E C 2.236 178.962 176.600 0.210 0.000 0.988 380 E CA 1.347 57.856 56.400 0.181 0.000 0.811 380 E CB 0.049 29.823 29.700 0.124 0.000 0.746 380 E HN 0.535 nan 8.360 nan 0.000 0.466 381 C N -0.416 118.881 119.300 -0.004 0.000 2.464 381 C HA 0.186 4.648 4.460 0.003 0.000 0.278 381 C C 2.335 177.304 174.990 -0.035 0.000 1.375 381 C CA 0.832 59.810 59.018 -0.066 0.000 1.761 381 C CB -0.217 27.378 27.740 -0.242 0.000 1.944 381 C HN 0.537 nan 8.230 nan 0.000 0.509 382 A N -0.017 122.816 122.820 0.020 0.000 2.382 382 A HA 0.127 4.449 4.320 0.003 0.000 0.228 382 A C 1.795 179.366 177.584 -0.023 0.000 1.217 382 A CA -0.017 52.005 52.037 -0.025 0.000 0.923 382 A CB -0.577 18.430 19.000 0.013 0.000 0.979 382 A HN 0.796 nan 8.150 nan 0.000 0.515 383 W N -0.282 121.019 121.300 0.002 0.000 2.321 383 W HA -0.233 4.428 4.660 0.002 0.000 0.306 383 W C 1.120 177.642 176.519 0.005 0.000 1.217 383 W CA 1.434 58.787 57.345 0.012 0.000 1.257 383 W CB -1.087 28.387 29.460 0.024 0.000 1.145 383 W HN 0.292 nan 8.180 nan 0.000 0.509 384 L N 1.788 122.331 121.223 -1.134 0.000 2.109 384 L HA -0.056 4.286 4.340 0.003 0.000 0.207 384 L C 2.585 179.195 176.870 -0.433 0.000 1.086 384 L CA 2.029 56.244 54.840 -1.043 0.000 0.760 384 L CB -0.992 40.235 42.059 -1.387 0.000 0.910 384 L HN -0.020 nan 8.230 nan 0.000 0.437 385 E N -0.476 119.532 120.200 -0.320 0.000 2.118 385 E HA -0.239 4.113 4.350 0.003 0.000 0.195 385 E C 2.252 178.795 176.600 -0.096 0.000 0.992 385 E CA 1.656 57.958 56.400 -0.164 0.000 0.804 385 E CB -0.164 29.467 29.700 -0.115 0.000 0.741 385 E HN 0.542 nan 8.360 nan 0.000 0.458 386 I N 0.742 121.261 120.570 -0.085 0.000 2.286 386 I HA -0.248 3.924 4.170 0.003 0.000 0.245 386 I C 2.245 178.324 176.117 -0.062 0.000 1.104 386 I CA 0.706 61.961 61.300 -0.076 0.000 1.397 386 I CB -0.090 37.876 38.000 -0.058 0.000 1.072 386 I HN 0.128 nan 8.210 nan 0.000 0.417 387 L N -0.221 120.986 121.223 -0.026 0.000 1.989 387 L HA -0.261 4.081 4.340 0.003 0.000 0.211 387 L C 2.645 179.511 176.870 -0.006 0.000 1.071 387 L CA 1.678 56.527 54.840 0.015 0.000 0.749 387 L CB -0.439 41.665 42.059 0.075 0.000 0.890 387 L HN 0.272 nan 8.230 nan 0.000 0.431 388 M N -0.835 118.738 119.600 -0.045 0.000 2.175 388 M HA -0.229 4.253 4.480 0.003 0.000 0.264 388 M C 2.324 178.626 176.300 0.004 0.000 1.063 388 M CA 1.687 56.957 55.300 -0.050 0.000 1.119 388 M CB -0.215 32.334 32.600 -0.085 0.000 1.377 388 M HN 0.226 nan 8.290 nan 0.000 0.415 389 I N -0.004 120.602 120.570 0.061 0.000 2.394 389 I HA -0.151 4.021 4.170 0.003 0.000 0.251 389 I C 2.160 178.462 176.117 0.308 0.000 1.136 389 I CA 1.200 62.629 61.300 0.215 0.000 1.425 389 I CB -0.287 37.867 38.000 0.257 0.000 1.079 389 I HN 0.275 nan 8.210 nan 0.000 0.425 390 G N 1.045 109.970 108.800 0.209 0.000 2.421 390 G HA2 -0.299 3.663 3.960 0.003 0.000 0.216 390 G HA3 -0.299 3.663 3.960 0.003 0.000 0.216 390 G C 1.549 176.504 174.900 0.091 0.000 1.171 390 G CA 0.895 46.124 45.100 0.216 0.000 0.775 390 G HN 0.397 nan 8.290 nan 0.000 0.543 391 L N 0.912 122.130 121.223 -0.008 0.000 2.012 391 L HA -0.064 4.278 4.340 0.003 0.000 0.210 391 L C 2.889 179.657 176.870 -0.169 0.000 1.073 391 L CA 1.615 56.365 54.840 -0.151 0.000 0.748 391 L CB -0.668 41.242 42.059 -0.248 0.000 0.891 391 L HN 0.084 nan 8.230 nan 0.000 0.431 392 V N -0.477 119.390 119.914 -0.078 0.000 2.255 392 V HA -0.340 3.782 4.120 0.003 0.000 0.247 392 V C 2.224 178.349 176.094 0.051 0.000 1.051 392 V CA 2.357 64.632 62.300 -0.042 0.000 1.018 392 V CB -1.074 30.751 31.823 0.003 0.000 0.641 392 V HN 0.808 nan 8.190 nan 0.000 0.445 393 W N 2.736 123.978 121.300 -0.097 0.000 2.335 393 W HA -0.256 4.407 4.660 0.005 0.000 0.311 393 W C 2.569 178.917 176.519 -0.285 0.000 1.213 393 W CA 2.225 59.381 57.345 -0.314 0.000 1.274 393 W CB -0.206 28.636 29.460 -1.030 0.000 1.148 393 W HN 0.334 nan 8.180 nan 0.000 0.498 394 R N 0.356 120.656 120.500 -0.333 0.000 2.307 394 R HA 0.055 4.397 4.340 0.003 0.000 0.199 394 R C 1.443 177.559 176.300 -0.306 0.000 1.000 394 R CA 1.409 57.255 56.100 -0.422 0.000 1.023 394 R CB -0.659 29.509 30.300 -0.220 0.000 0.908 394 R HN -0.087 nan 8.270 nan 0.000 0.473 395 S N 0.800 116.349 115.700 -0.253 0.000 2.556 395 S HA 0.068 4.540 4.470 0.003 0.000 0.216 395 S C 1.395 175.929 174.600 -0.109 0.000 0.970 395 S CA -0.138 57.960 58.200 -0.170 0.000 0.912 395 S CB 0.198 63.255 63.200 -0.237 0.000 0.790 395 S HN 0.312 nan 8.310 nan 0.000 0.504 396 M N 2.651 122.129 119.600 -0.203 0.000 2.110 396 M HA -0.228 4.254 4.480 0.003 0.000 0.257 396 M C 0.851 177.039 176.300 -0.186 0.000 1.071 396 M CA 1.817 57.000 55.300 -0.195 0.000 1.096 396 M CB -0.290 32.105 32.600 -0.342 0.000 1.300 396 M HN 0.191 nan 8.290 nan 0.000 0.411 397 E N -0.667 119.380 120.200 -0.256 0.000 2.296 397 E HA 0.009 4.361 4.350 0.003 0.000 0.196 397 E C -0.580 175.710 176.600 -0.517 0.000 1.143 397 E CA 0.002 56.197 56.400 -0.342 0.000 1.145 397 E CB -0.407 29.057 29.700 -0.394 0.000 1.215 397 E HN 0.579 nan 8.360 nan 0.000 0.447 398 H N 0.587 119.568 119.070 -0.148 0.000 2.439 398 H HA 0.201 4.759 4.556 0.003 0.000 0.228 398 H C -2.544 172.723 175.328 -0.101 0.000 1.423 398 H CA -2.124 53.852 56.048 -0.121 0.000 1.386 398 H CB 0.515 30.196 29.762 -0.136 0.000 1.641 398 H HN 0.117 nan 8.280 nan 0.000 0.508 399 P HA -0.048 nan 4.420 nan 0.000 0.261 399 P C 1.218 178.512 177.300 -0.011 0.000 1.173 399 P CA 1.483 64.563 63.100 -0.033 0.000 0.760 399 P CB 0.497 32.169 31.700 -0.046 0.000 0.783 400 G N 2.025 110.816 108.800 -0.016 0.000 2.189 400 G HA2 -0.287 3.675 3.960 0.003 0.000 0.267 400 G HA3 -0.287 3.675 3.960 0.003 0.000 0.267 400 G C -0.002 174.909 174.900 0.019 0.000 0.975 400 G CA 0.235 45.337 45.100 0.003 0.000 0.644 400 G HN 0.551 nan 8.290 nan 0.000 0.537 401 K N -0.541 119.861 120.400 0.002 0.000 2.318 401 K HA 0.748 5.070 4.320 0.003 0.000 0.249 401 K C -0.217 176.320 176.600 -0.104 0.000 0.942 401 K CA -0.884 55.400 56.287 -0.005 0.000 0.808 401 K CB 2.006 34.513 32.500 0.011 0.000 1.189 401 K HN 0.088 nan 8.250 nan 0.000 0.428 402 L N 3.108 124.230 121.223 -0.169 0.000 2.272 402 L HA 0.333 4.675 4.340 0.003 0.000 0.289 402 L C -0.745 175.869 176.870 -0.427 0.000 1.032 402 L CA -0.985 53.589 54.840 -0.443 0.000 0.810 402 L CB 0.986 42.550 42.059 -0.825 0.000 1.205 402 L HN 0.323 nan 8.230 nan 0.000 0.422 403 L N 3.860 124.815 121.223 -0.446 0.000 2.358 403 L HA 0.250 4.592 4.340 0.003 0.000 0.274 403 L C 0.410 177.086 176.870 -0.323 0.000 1.136 403 L CA 0.407 55.032 54.840 -0.359 0.000 0.970 403 L CB -0.092 41.704 42.059 -0.439 0.000 1.314 403 L HN 0.397 nan 8.230 nan 0.000 0.427 404 F N 2.353 122.215 119.950 -0.146 0.000 2.146 404 F HA 0.153 4.682 4.527 0.003 0.000 0.298 404 F C 1.431 177.174 175.800 -0.095 0.000 1.096 404 F CA 1.070 59.009 58.000 -0.101 0.000 1.275 404 F CB -0.144 38.824 39.000 -0.054 0.000 1.008 404 F HN 0.551 nan 8.300 nan 0.000 0.480 405 A N -1.748 121.111 122.820 0.065 0.000 2.609 405 A HA 0.527 4.849 4.320 0.003 0.000 0.291 405 A C -2.096 175.377 177.584 -0.185 0.000 1.096 405 A CA -1.131 50.857 52.037 -0.082 0.000 0.684 405 A CB 0.465 19.457 19.000 -0.014 0.000 1.282 405 A HN -0.151 nan 8.150 nan 0.000 0.412 406 P HA -0.132 nan 4.420 nan 0.000 0.218 406 P C 0.655 177.858 177.300 -0.162 0.000 1.148 406 P CA 1.815 64.701 63.100 -0.356 0.000 0.822 406 P CB 0.089 31.395 31.700 -0.657 0.000 0.784 407 N N -1.255 117.400 118.700 -0.074 0.000 2.251 407 N HA 0.097 4.839 4.740 0.003 0.000 0.217 407 N C -0.253 175.357 175.510 0.168 0.000 1.124 407 N CA -0.035 53.085 53.050 0.115 0.000 0.843 407 N CB -0.197 38.441 38.487 0.251 0.000 1.024 407 N HN 0.080 nan 8.380 nan 0.000 0.501 408 L N 0.904 122.181 121.223 0.091 0.000 2.481 408 L HA 0.451 4.793 4.340 0.003 0.000 0.255 408 L C -1.691 175.243 176.870 0.107 0.000 1.192 408 L CA -0.705 54.210 54.840 0.125 0.000 0.924 408 L CB 1.156 43.312 42.059 0.161 0.000 1.179 408 L HN 0.007 nan 8.230 nan 0.000 0.491 409 L N 4.562 125.811 121.223 0.044 0.000 2.280 409 L HA 0.648 4.990 4.340 0.003 0.000 0.287 409 L C -1.225 175.698 176.870 0.087 0.000 1.023 409 L CA -0.186 54.658 54.840 0.007 0.000 0.819 409 L CB 1.112 43.117 42.059 -0.091 0.000 1.212 409 L HN 0.405 nan 8.230 nan 0.000 0.420 410 L N 3.579 124.917 121.223 0.191 0.000 2.354 410 L HA 0.582 4.924 4.340 0.003 0.000 0.269 410 L C -0.634 176.411 176.870 0.291 0.000 1.005 410 L CA -1.001 54.015 54.840 0.293 0.000 0.819 410 L CB 2.241 44.626 42.059 0.542 0.000 1.311 410 L HN 0.613 nan 8.230 nan 0.000 0.423 411 D N -0.566 119.991 120.400 0.262 0.000 2.440 411 D HA 0.278 4.920 4.640 0.003 0.000 0.258 411 D C 0.889 177.361 176.300 0.287 0.000 1.092 411 D CA -0.910 53.225 54.000 0.226 0.000 1.016 411 D CB 0.889 41.756 40.800 0.111 0.000 1.141 411 D HN 0.543 nan 8.370 nan 0.000 0.552 412 R N 0.245 120.872 120.500 0.212 0.000 2.115 412 R HA -0.122 4.220 4.340 0.003 0.000 0.230 412 R C 0.772 177.039 176.300 -0.056 0.000 1.111 412 R CA 0.881 57.050 56.100 0.116 0.000 0.976 412 R CB -0.597 29.765 30.300 0.104 0.000 0.870 412 R HN 0.275 nan 8.270 nan 0.000 0.445 413 N N 1.180 119.873 118.700 -0.012 0.000 2.223 413 N HA -0.137 4.605 4.740 0.003 0.000 0.185 413 N C 1.505 176.970 175.510 -0.075 0.000 1.016 413 N CA 1.357 54.383 53.050 -0.039 0.000 0.863 413 N CB -0.085 38.398 38.487 -0.008 0.000 0.983 413 N HN 0.476 nan 8.380 nan 0.000 0.429 414 Q N -0.957 118.807 119.800 -0.059 0.000 2.297 414 Q HA 0.090 4.432 4.340 0.003 0.000 0.204 414 Q C 1.847 177.681 176.000 -0.276 0.000 0.962 414 Q CA 0.945 56.709 55.803 -0.067 0.000 0.879 414 Q CB 0.015 28.796 28.738 0.071 0.000 0.947 414 Q HN 0.372 nan 8.270 nan 0.000 0.462 415 G N 0.686 109.128 108.800 -0.597 0.000 2.511 415 G HA2 -0.180 3.782 3.960 0.003 0.000 0.217 415 G HA3 -0.180 3.782 3.960 0.003 0.000 0.217 415 G C 1.185 175.790 174.900 -0.491 0.000 1.133 415 G CA 0.144 44.602 45.100 -1.070 0.000 0.792 415 G HN 0.165 nan 8.290 nan 0.000 0.539 416 K N -0.244 119.980 120.400 -0.293 0.000 2.281 416 K HA -0.047 4.275 4.320 0.003 0.000 0.203 416 K C 2.334 178.858 176.600 -0.126 0.000 1.046 416 K CA 0.744 56.933 56.287 -0.163 0.000 0.938 416 K CB -0.322 32.115 32.500 -0.105 0.000 0.737 416 K HN 0.294 nan 8.250 nan 0.000 0.458 417 C N 0.377 119.593 119.300 -0.140 0.000 2.411 417 C HA -0.050 4.412 4.460 0.003 0.000 0.279 417 C C 1.042 175.980 174.990 -0.086 0.000 1.288 417 C CA 0.103 59.060 59.018 -0.101 0.000 1.764 417 C CB -0.328 27.348 27.740 -0.106 0.000 1.974 417 C HN 0.094 nan 8.230 nan 0.000 0.498 418 V N 1.546 121.402 119.914 -0.096 0.000 2.439 418 V HA 0.178 4.300 4.120 0.003 0.000 0.282 418 V C 0.352 176.458 176.094 0.020 0.000 1.039 418 V CA -0.527 61.757 62.300 -0.028 0.000 0.913 418 V CB 1.150 32.983 31.823 0.018 0.000 0.983 418 V HN 0.316 nan 8.190 nan 0.000 0.460 419 E N 3.240 123.463 120.200 0.038 0.000 3.072 419 E HA -0.085 4.267 4.350 0.003 0.000 0.241 419 E C 1.350 178.073 176.600 0.204 0.000 0.962 419 E CA 1.141 57.584 56.400 0.070 0.000 0.955 419 E CB 0.079 29.803 29.700 0.040 0.000 0.899 419 E HN 1.138 nan 8.360 nan 0.000 0.547 420 G N 4.350 113.215 108.800 0.108 0.000 2.187 420 G HA2 -0.357 3.605 3.960 0.003 0.000 0.261 420 G HA3 -0.357 3.605 3.960 0.003 0.000 0.261 420 G C 0.701 175.510 174.900 -0.152 0.000 1.000 420 G CA 0.875 46.004 45.100 0.048 0.000 0.718 420 G HN 0.633 nan 8.290 nan 0.000 0.519 421 M N -0.625 118.913 119.600 -0.102 0.000 2.435 421 M HA 0.311 4.793 4.480 0.003 0.000 0.265 421 M C 2.305 178.525 176.300 -0.134 0.000 1.104 421 M CA 1.496 56.668 55.300 -0.214 0.000 1.140 421 M CB 0.059 32.648 32.600 -0.018 0.000 1.372 421 M HN 0.159 nan 8.290 nan 0.000 0.456 422 V N 1.183 121.009 119.914 -0.146 0.000 2.469 422 V HA -0.273 3.849 4.120 0.003 0.000 0.251 422 V C 1.734 177.825 176.094 -0.005 0.000 1.064 422 V CA 2.246 64.484 62.300 -0.104 0.000 1.066 422 V CB -0.409 31.350 31.823 -0.107 0.000 0.667 422 V HN 0.546 nan 8.190 nan 0.000 0.461 423 E N 0.101 120.274 120.200 -0.045 0.000 2.058 423 E HA -0.200 4.152 4.350 0.003 0.000 0.194 423 E C 2.036 178.630 176.600 -0.010 0.000 0.997 423 E CA 1.930 58.311 56.400 -0.031 0.000 0.801 423 E CB -0.291 29.372 29.700 -0.061 0.000 0.746 423 E HN 0.578 nan 8.360 nan 0.000 0.450 424 I N -0.150 120.403 120.570 -0.029 0.000 2.142 424 I HA -0.236 3.936 4.170 0.003 0.000 0.240 424 I C 2.007 178.186 176.117 0.103 0.000 1.078 424 I CA 1.224 62.527 61.300 0.004 0.000 1.343 424 I CB -0.836 37.150 38.000 -0.023 0.000 1.046 424 I HN 0.059 nan 8.210 nan 0.000 0.405 425 F N 2.054 121.982 119.950 -0.035 0.000 2.120 425 F HA -0.263 4.267 4.527 0.004 0.000 0.300 425 F C 2.354 178.134 175.800 -0.033 0.000 1.095 425 F CA 1.825 59.823 58.000 -0.002 0.000 1.249 425 F CB -0.738 38.280 39.000 0.030 0.000 0.995 425 F HN 0.165 nan 8.300 nan 0.000 0.480 426 D N -0.631 119.859 120.400 0.150 0.000 2.144 426 D HA -0.172 4.470 4.640 0.003 0.000 0.199 426 D C 2.387 178.686 176.300 -0.002 0.000 0.984 426 D CA 1.224 55.258 54.000 0.056 0.000 0.834 426 D CB -0.356 40.465 40.800 0.034 0.000 0.955 426 D HN 0.282 nan 8.370 nan 0.000 0.465 427 M N -0.274 119.322 119.600 -0.007 0.000 2.156 427 M HA -0.046 4.436 4.480 0.003 0.000 0.264 427 M C 2.188 178.435 176.300 -0.088 0.000 1.067 427 M CA 0.828 56.104 55.300 -0.041 0.000 1.131 427 M CB -0.086 32.507 32.600 -0.011 0.000 1.368 427 M HN -0.027 nan 8.290 nan 0.000 0.416 428 L N 0.007 121.171 121.223 -0.099 0.000 2.017 428 L HA -0.213 4.129 4.340 0.003 0.000 0.208 428 L C 2.311 179.074 176.870 -0.178 0.000 1.073 428 L CA 1.189 55.930 54.840 -0.165 0.000 0.745 428 L CB -0.705 41.218 42.059 -0.228 0.000 0.894 428 L HN 0.292 nan 8.230 nan 0.000 0.432 429 L N -0.437 120.702 121.223 -0.140 0.000 2.083 429 L HA -0.198 4.144 4.340 0.003 0.000 0.209 429 L C 2.828 179.625 176.870 -0.121 0.000 1.083 429 L CA 1.108 55.875 54.840 -0.122 0.000 0.752 429 L CB -0.722 41.301 42.059 -0.060 0.000 0.899 429 L HN 0.250 nan 8.230 nan 0.000 0.433 430 A N -0.473 122.277 122.820 -0.117 0.000 1.930 430 A HA -0.168 4.154 4.320 0.003 0.000 0.217 430 A C 2.370 179.841 177.584 -0.187 0.000 1.175 430 A CA 2.152 54.110 52.037 -0.131 0.000 0.627 430 A CB -0.804 18.122 19.000 -0.123 0.000 0.815 430 A HN 0.399 nan 8.150 nan 0.000 0.443 431 T N -0.662 113.751 114.554 -0.235 0.000 2.777 431 T HA -0.119 4.233 4.350 0.003 0.000 0.266 431 T C 2.223 176.662 174.700 -0.435 0.000 1.040 431 T CA 1.595 63.469 62.100 -0.376 0.000 1.141 431 T CB -0.373 68.255 68.868 -0.401 0.000 0.868 431 T HN 0.483 nan 8.240 nan 0.000 0.444 432 S N 0.885 116.417 115.700 -0.280 0.000 2.382 432 S HA -0.138 4.334 4.470 0.003 0.000 0.228 432 S C 2.328 176.872 174.600 -0.093 0.000 1.027 432 S CA 1.615 59.717 58.200 -0.163 0.000 0.991 432 S CB -0.562 62.557 63.200 -0.136 0.000 0.823 432 S HN 0.480 nan 8.310 nan 0.000 0.469 433 S N 0.585 116.218 115.700 -0.112 0.000 2.402 433 S HA -0.073 4.399 4.470 0.003 0.000 0.229 433 S C 1.967 176.540 174.600 -0.045 0.000 1.021 433 S CA 1.385 59.543 58.200 -0.070 0.000 0.974 433 S CB -0.392 62.763 63.200 -0.074 0.000 0.800 433 S HN 0.593 nan 8.310 nan 0.000 0.484 434 R N 0.137 120.587 120.500 -0.084 0.000 2.075 434 R HA 0.064 4.406 4.340 0.003 0.000 0.232 434 R C 1.789 178.165 176.300 0.128 0.000 1.126 434 R CA 1.681 57.764 56.100 -0.028 0.000 0.963 434 R CB -1.003 29.236 30.300 -0.100 0.000 0.858 434 R HN 0.403 nan 8.270 nan 0.000 0.435 435 F N 1.130 121.080 119.950 0.001 0.000 2.095 435 F HA -0.074 4.456 4.527 0.004 0.000 0.298 435 F C 2.428 178.230 175.800 0.003 0.000 1.104 435 F CA 1.604 59.621 58.000 0.029 0.000 1.232 435 F CB -1.025 38.009 39.000 0.056 0.000 0.987 435 F HN 0.135 nan 8.300 nan 0.000 0.475 436 R N 0.031 120.624 120.500 0.155 0.000 2.091 436 R HA -0.212 4.130 4.340 0.003 0.000 0.238 436 R C 2.322 178.642 176.300 0.032 0.000 1.136 436 R CA 1.611 57.735 56.100 0.040 0.000 0.959 436 R CB -0.402 29.889 30.300 -0.015 0.000 0.856 436 R HN 0.263 nan 8.270 nan 0.000 0.437 437 M N -0.286 119.338 119.600 0.041 0.000 2.229 437 M HA -0.119 4.363 4.480 0.003 0.000 0.264 437 M C 1.721 178.046 176.300 0.042 0.000 1.063 437 M CA 1.502 56.817 55.300 0.026 0.000 1.114 437 M CB 0.181 32.789 32.600 0.014 0.000 1.387 437 M HN 0.265 nan 8.290 nan 0.000 0.420 438 M N -0.674 118.975 119.600 0.082 0.000 2.506 438 M HA -0.018 4.464 4.480 0.003 0.000 0.260 438 M C 0.393 176.727 176.300 0.057 0.000 1.104 438 M CA 0.267 55.615 55.300 0.079 0.000 1.112 438 M CB -0.189 32.488 32.600 0.128 0.000 1.401 438 M HN 0.312 nan 8.290 nan 0.000 0.473 439 N N 1.744 120.478 118.700 0.057 0.000 2.756 439 N HA -0.159 4.583 4.740 0.003 0.000 0.248 439 N C -0.778 174.761 175.510 0.049 0.000 1.062 439 N CA 0.101 53.173 53.050 0.036 0.000 0.696 439 N CB -1.278 37.219 38.487 0.016 0.000 0.946 439 N HN 0.262 nan 8.380 nan 0.000 0.548 440 L N 0.511 121.772 121.223 0.063 0.000 2.559 440 L HA 0.091 4.433 4.340 0.003 0.000 0.282 440 L C 0.461 177.428 176.870 0.161 0.000 1.232 440 L CA 0.861 55.724 54.840 0.038 0.000 0.885 440 L CB 0.485 42.459 42.059 -0.141 0.000 1.131 440 L HN 0.207 nan 8.230 nan 0.000 0.498 441 Q N 3.332 123.199 119.800 0.112 0.000 2.226 441 Q HA 0.324 4.666 4.340 0.003 0.000 0.256 441 Q C 1.012 177.065 176.000 0.088 0.000 0.962 441 Q CA 0.265 56.161 55.803 0.154 0.000 0.887 441 Q CB 1.336 30.115 28.738 0.069 0.000 1.282 441 Q HN 0.868 nan 8.270 nan 0.000 0.449 442 G N 1.425 110.322 108.800 0.162 0.000 2.442 442 G HA2 -0.298 3.664 3.960 0.003 0.000 0.219 442 G HA3 -0.298 3.664 3.960 0.003 0.000 0.219 442 G C 0.983 175.825 174.900 -0.097 0.000 1.141 442 G CA 0.860 45.912 45.100 -0.081 0.000 0.763 442 G HN 0.534 nan 8.290 nan 0.000 0.554 443 E N 0.650 120.836 120.200 -0.024 0.000 2.085 443 E HA -0.061 4.291 4.350 0.003 0.000 0.194 443 E C 2.436 178.992 176.600 -0.074 0.000 0.994 443 E CA 1.265 57.645 56.400 -0.033 0.000 0.801 443 E CB -0.195 29.506 29.700 0.001 0.000 0.743 443 E HN 0.619 nan 8.360 nan 0.000 0.453 444 E N -0.454 119.700 120.200 -0.076 0.000 2.047 444 E HA -0.164 4.188 4.350 0.003 0.000 0.191 444 E C 1.877 178.378 176.600 -0.165 0.000 0.987 444 E CA 0.983 57.327 56.400 -0.094 0.000 0.799 444 E CB -0.251 29.404 29.700 -0.074 0.000 0.752 444 E HN 0.275 nan 8.360 nan 0.000 0.449 445 F N 1.661 121.357 119.950 -0.424 0.000 2.171 445 F HA -0.196 4.333 4.527 0.004 0.000 0.300 445 F C 2.110 177.655 175.800 -0.424 0.000 1.090 445 F CA 1.403 59.052 58.000 -0.584 0.000 1.293 445 F CB -0.389 37.895 39.000 -1.194 0.000 1.013 445 F HN -0.079 nan 8.300 nan 0.000 0.486 446 V N -1.653 117.853 119.914 -0.680 0.000 2.548 446 V HA -0.196 3.926 4.120 0.003 0.000 0.249 446 V C 2.347 178.258 176.094 -0.305 0.000 1.055 446 V CA 1.617 63.562 62.300 -0.593 0.000 1.065 446 V CB -1.781 29.874 31.823 -0.279 0.000 0.681 446 V HN 0.501 nan 8.190 nan 0.000 0.462 447 C N 0.245 119.417 119.300 -0.213 0.000 2.432 447 C HA -0.003 4.458 4.460 0.003 0.000 0.277 447 C C 2.787 177.702 174.990 -0.125 0.000 1.249 447 C CA 1.205 60.150 59.018 -0.122 0.000 1.725 447 C CB -1.221 26.471 27.740 -0.079 0.000 2.028 447 C HN 0.602 nan 8.230 nan 0.000 0.477 448 L N 0.670 121.790 121.223 -0.171 0.000 2.042 448 L HA -0.225 4.117 4.340 0.003 0.000 0.210 448 L C 2.655 179.450 176.870 -0.124 0.000 1.076 448 L CA 1.803 56.571 54.840 -0.120 0.000 0.749 448 L CB -0.718 41.281 42.059 -0.100 0.000 0.893 448 L HN 0.431 nan 8.230 nan 0.000 0.432 449 K N -0.227 120.017 120.400 -0.260 0.000 2.057 449 K HA -0.136 4.186 4.320 0.003 0.000 0.207 449 K C 2.179 178.833 176.600 0.090 0.000 1.049 449 K CA 1.585 57.760 56.287 -0.188 0.000 0.931 449 K CB 0.085 32.275 32.500 -0.517 0.000 0.714 449 K HN 0.145 nan 8.250 nan 0.000 0.440 450 S N 0.910 116.675 115.700 0.109 0.000 2.399 450 S HA -0.098 4.374 4.470 0.003 0.000 0.231 450 S C 1.825 176.440 174.600 0.024 0.000 1.022 450 S CA 1.181 59.431 58.200 0.083 0.000 0.983 450 S CB -0.238 62.953 63.200 -0.015 0.000 0.803 450 S HN 0.276 nan 8.310 nan 0.000 0.480 451 I N 1.198 121.769 120.570 0.002 0.000 2.252 451 I HA -0.149 4.023 4.170 0.003 0.000 0.245 451 I C 2.053 178.168 176.117 -0.004 0.000 1.102 451 I CA 1.100 62.397 61.300 -0.005 0.000 1.385 451 I CB -0.387 37.606 38.000 -0.011 0.000 1.064 451 I HN 0.247 nan 8.210 nan 0.000 0.414 452 I N 0.373 120.946 120.570 0.005 0.000 2.179 452 I HA -0.310 3.862 4.170 0.003 0.000 0.242 452 I C 2.585 178.710 176.117 0.014 0.000 1.088 452 I CA 1.274 62.573 61.300 -0.001 0.000 1.357 452 I CB -0.289 37.710 38.000 -0.001 0.000 1.051 452 I HN 0.244 nan 8.210 nan 0.000 0.409 453 L N 0.773 122.034 121.223 0.064 0.000 2.012 453 L HA -0.210 4.132 4.340 0.003 0.000 0.210 453 L C 2.223 179.130 176.870 0.061 0.000 1.073 453 L CA 1.968 56.850 54.840 0.071 0.000 0.748 453 L CB -0.421 41.668 42.059 0.050 0.000 0.891 453 L HN 0.145 nan 8.230 nan 0.000 0.431 454 L N -0.735 120.512 121.223 0.041 0.000 2.240 454 L HA -0.067 4.275 4.340 0.003 0.000 0.211 454 L C 2.060 178.908 176.870 -0.038 0.000 1.106 454 L CA 1.153 56.020 54.840 0.044 0.000 0.793 454 L CB -0.450 41.627 42.059 0.031 0.000 0.927 454 L HN 0.430 nan 8.230 nan 0.000 0.446 455 N N -0.901 117.757 118.700 -0.070 0.000 2.409 455 N HA -0.076 4.666 4.740 0.003 0.000 0.174 455 N C 1.756 177.134 175.510 -0.220 0.000 1.037 455 N CA 0.695 53.652 53.050 -0.155 0.000 0.898 455 N CB 0.300 38.714 38.487 -0.121 0.000 1.010 455 N HN -0.050 nan 8.380 nan 0.000 0.445 456 S N -1.345 114.268 115.700 -0.144 0.000 2.428 456 S HA 0.074 4.546 4.470 0.003 0.000 0.230 456 S C 1.615 176.112 174.600 -0.172 0.000 1.014 456 S CA 1.048 59.160 58.200 -0.148 0.000 0.957 456 S CB -0.179 62.962 63.200 -0.098 0.000 0.784 456 S HN 0.575 nan 8.310 nan 0.000 0.499 457 G N 0.111 108.792 108.800 -0.198 0.000 2.921 457 G HA2 0.069 4.031 3.960 0.003 0.000 0.213 457 G HA3 0.069 4.031 3.960 0.003 0.000 0.213 457 G C 1.185 175.878 174.900 -0.345 0.000 1.143 457 G CA 0.052 45.027 45.100 -0.209 0.000 0.764 457 G HN 0.334 nan 8.290 nan 0.000 0.542 458 V N 0.389 120.025 119.914 -0.463 0.000 2.453 458 V HA -0.190 3.932 4.120 0.003 0.000 0.252 458 V C 1.930 177.947 176.094 -0.127 0.000 1.068 458 V CA 1.523 63.502 62.300 -0.535 0.000 1.070 458 V CB -0.421 31.220 31.823 -0.304 0.000 0.664 458 V HN 0.489 nan 8.190 nan 0.000 0.461 459 Y N 0.294 120.520 120.300 -0.123 0.000 2.466 459 Y HA 0.200 4.752 4.550 0.003 0.000 0.272 459 Y C 2.143 178.049 175.900 0.011 0.000 1.169 459 Y CA 0.540 58.633 58.100 -0.011 0.000 1.285 459 Y CB -0.965 37.514 38.460 0.033 0.000 1.078 459 Y HN 0.468 nan 8.280 nan 0.000 0.523 460 T N -2.910 111.726 114.554 0.137 0.000 3.186 460 T HA 0.154 4.506 4.350 0.003 0.000 0.257 460 T C -0.006 174.743 174.700 0.083 0.000 1.029 460 T CA -0.122 62.096 62.100 0.198 0.000 0.916 460 T CB -0.785 68.276 68.868 0.322 0.000 1.041 460 T HN -0.134 nan 8.240 nan 0.000 0.562 461 F N 3.425 123.379 119.950 0.007 0.000 2.652 461 F HA 0.415 4.944 4.527 0.003 0.000 0.352 461 F C 1.527 177.323 175.800 -0.007 0.000 1.259 461 F CA -2.430 55.502 58.000 -0.113 0.000 1.249 461 F CB -1.142 37.829 39.000 -0.048 0.000 1.628 461 F HN 0.089 nan 8.300 nan 0.000 0.654 462 L N -0.258 121.065 121.223 0.166 0.000 1.981 462 L HA -0.275 4.067 4.340 0.003 0.000 0.237 462 L C 1.810 178.737 176.870 0.095 0.000 1.095 462 L CA 1.363 56.274 54.840 0.118 0.000 0.820 462 L CB -1.409 40.709 42.059 0.098 0.000 0.914 462 L HN 0.387 nan 8.230 nan 0.000 0.442 463 S N -0.925 114.815 115.700 0.067 0.000 2.598 463 S HA 0.160 4.632 4.470 0.003 0.000 0.256 463 S C 0.193 174.812 174.600 0.031 0.000 1.350 463 S CA -0.209 58.012 58.200 0.035 0.000 0.984 463 S CB 0.461 63.665 63.200 0.006 0.000 0.930 463 S HN 0.402 nan 8.310 nan 0.000 0.577 464 S N 1.549 117.256 115.700 0.011 0.000 2.440 464 S HA 0.239 4.711 4.470 0.003 0.000 0.142 464 S C -0.139 174.456 174.600 -0.009 0.000 1.578 464 S CA -0.830 57.375 58.200 0.008 0.000 1.260 464 S CB 0.530 63.745 63.200 0.025 0.000 1.407 464 S HN 0.931 nan 8.310 nan 0.000 0.392 465 T N -0.231 114.306 114.554 -0.028 0.000 2.701 465 T HA 0.346 4.698 4.350 0.003 0.000 0.303 465 T C 1.349 176.031 174.700 -0.031 0.000 1.030 465 T CA -0.592 61.487 62.100 -0.035 0.000 1.010 465 T CB 0.334 69.170 68.868 -0.053 0.000 1.007 465 T HN 0.159 nan 8.240 nan 0.000 0.532 466 L N 0.415 121.620 121.223 -0.030 0.000 2.046 466 L HA 0.024 4.366 4.340 0.003 0.000 0.208 466 L C 2.716 179.566 176.870 -0.034 0.000 1.077 466 L CA 1.841 56.666 54.840 -0.024 0.000 0.747 466 L CB -0.893 41.153 42.059 -0.022 0.000 0.896 466 L HN 0.777 nan 8.230 nan 0.000 0.432 467 K N -1.091 119.278 120.400 -0.051 0.000 2.063 467 K HA -0.202 4.120 4.320 0.003 0.000 0.208 467 K C 2.339 178.886 176.600 -0.089 0.000 1.048 467 K CA 1.647 57.892 56.287 -0.070 0.000 0.928 467 K CB -0.253 32.197 32.500 -0.084 0.000 0.713 467 K HN 0.494 nan 8.250 nan 0.000 0.442 468 S N 0.607 116.250 115.700 -0.096 0.000 2.402 468 S HA -0.067 4.405 4.470 0.003 0.000 0.229 468 S C 1.989 176.553 174.600 -0.060 0.000 1.021 468 S CA 0.672 58.793 58.200 -0.132 0.000 0.974 468 S CB -0.132 63.001 63.200 -0.112 0.000 0.800 468 S HN 0.282 nan 8.310 nan 0.000 0.484 469 L N 0.835 122.048 121.223 -0.018 0.000 2.093 469 L HA -0.010 4.332 4.340 0.003 0.000 0.208 469 L C 2.700 179.590 176.870 0.034 0.000 1.085 469 L CA 1.494 56.349 54.840 0.025 0.000 0.755 469 L CB -0.481 41.592 42.059 0.023 0.000 0.904 469 L HN 0.367 nan 8.230 nan 0.000 0.435 470 E N -0.372 119.831 120.200 0.006 0.000 2.107 470 E HA -0.176 4.176 4.350 0.003 0.000 0.191 470 E C 2.090 178.710 176.600 0.034 0.000 0.982 470 E CA 0.680 57.091 56.400 0.019 0.000 0.809 470 E CB 0.024 29.718 29.700 -0.009 0.000 0.756 470 E HN 0.394 nan 8.360 nan 0.000 0.459 471 E N 1.436 121.624 120.200 -0.020 0.000 2.049 471 E HA -0.217 4.135 4.350 0.003 0.000 0.198 471 E C 1.941 178.596 176.600 0.091 0.000 1.007 471 E CA 1.160 57.548 56.400 -0.020 0.000 0.809 471 E CB -0.158 29.418 29.700 -0.207 0.000 0.749 471 E HN 0.297 nan 8.360 nan 0.000 0.450 472 K N 0.719 121.179 120.400 0.100 0.000 2.026 472 K HA -0.156 4.166 4.320 0.003 0.000 0.208 472 K C 1.977 178.632 176.600 0.092 0.000 1.048 472 K CA 1.297 57.659 56.287 0.125 0.000 0.929 472 K CB -0.291 32.325 32.500 0.194 0.000 0.713 472 K HN 0.043 nan 8.250 nan 0.000 0.439 473 D N 0.829 121.308 120.400 0.132 0.000 2.092 473 D HA -0.213 4.429 4.640 0.003 0.000 0.193 473 D C 1.976 178.347 176.300 0.119 0.000 0.994 473 D CA 1.201 55.285 54.000 0.141 0.000 0.828 473 D CB -0.196 40.671 40.800 0.111 0.000 0.963 473 D HN 0.282 nan 8.370 nan 0.000 0.450 474 H N 0.167 119.258 119.070 0.034 0.000 2.290 474 H HA -0.121 4.437 4.556 0.003 0.000 0.298 474 H C 2.430 177.772 175.328 0.023 0.000 1.087 474 H CA 1.584 57.644 56.048 0.021 0.000 1.291 474 H CB -0.328 29.431 29.762 -0.004 0.000 1.369 474 H HN 0.218 nan 8.280 nan 0.000 0.492 475 I N 0.131 120.679 120.570 -0.036 0.000 2.226 475 I HA -0.287 3.885 4.170 0.003 0.000 0.245 475 I C 2.326 178.362 176.117 -0.136 0.000 1.100 475 I CA 1.491 62.724 61.300 -0.112 0.000 1.374 475 I CB -0.379 37.602 38.000 -0.031 0.000 1.057 475 I HN 0.363 nan 8.210 nan 0.000 0.413 476 H N -0.420 118.663 119.070 0.022 0.000 2.457 476 H HA -0.055 4.503 4.556 0.004 0.000 0.294 476 H C 2.390 177.700 175.328 -0.029 0.000 1.064 476 H CA 0.694 56.754 56.048 0.019 0.000 1.330 476 H CB 0.110 29.908 29.762 0.061 0.000 1.395 476 H HN 0.157 nan 8.280 nan 0.000 0.541 477 R N 0.129 120.649 120.500 0.034 0.000 2.081 477 R HA -0.111 4.231 4.340 0.003 0.000 0.235 477 R C 2.117 178.367 176.300 -0.084 0.000 1.131 477 R CA 1.327 57.408 56.100 -0.033 0.000 0.960 477 R CB -0.132 30.125 30.300 -0.072 0.000 0.856 477 R HN 0.167 nan 8.270 nan 0.000 0.436 478 V N 1.245 121.049 119.914 -0.185 0.000 2.515 478 V HA -0.204 3.918 4.120 0.003 0.000 0.250 478 V C 2.238 178.296 176.094 -0.061 0.000 1.058 478 V CA 1.398 63.606 62.300 -0.154 0.000 1.064 478 V CB -0.334 31.357 31.823 -0.220 0.000 0.675 478 V HN 0.294 nan 8.190 nan 0.000 0.461 479 L N -0.339 120.871 121.223 -0.022 0.000 2.056 479 L HA -0.165 4.177 4.340 0.003 0.000 0.207 479 L C 2.385 179.266 176.870 0.018 0.000 1.078 479 L CA 1.483 56.333 54.840 0.017 0.000 0.749 479 L CB -0.673 41.430 42.059 0.074 0.000 0.901 479 L HN 0.306 nan 8.230 nan 0.000 0.433 480 D N 0.227 120.642 120.400 0.024 0.000 2.104 480 D HA -0.228 4.414 4.640 0.003 0.000 0.194 480 D C 2.107 178.407 176.300 0.001 0.000 0.994 480 D CA 1.363 55.373 54.000 0.016 0.000 0.830 480 D CB -0.036 40.774 40.800 0.017 0.000 0.959 480 D HN 0.174 nan 8.370 nan 0.000 0.452 481 K N 0.834 121.226 120.400 -0.013 0.000 2.211 481 K HA -0.032 4.290 4.320 0.003 0.000 0.203 481 K C 1.934 178.525 176.600 -0.016 0.000 1.050 481 K CA 0.804 57.080 56.287 -0.018 0.000 0.945 481 K CB -0.280 32.203 32.500 -0.029 0.000 0.732 481 K HN 0.145 nan 8.250 nan 0.000 0.451 482 I N 0.661 121.222 120.570 -0.015 0.000 2.546 482 I HA -0.184 3.988 4.170 0.003 0.000 0.255 482 I C 1.611 177.728 176.117 -0.000 0.000 1.163 482 I CA 1.127 62.419 61.300 -0.013 0.000 1.457 482 I CB -0.457 37.532 38.000 -0.018 0.000 1.092 482 I HN 0.221 nan 8.210 nan 0.000 0.434 483 T N 0.200 114.759 114.554 0.007 0.000 2.746 483 T HA -0.163 4.189 4.350 0.003 0.000 0.267 483 T C 1.463 176.178 174.700 0.024 0.000 1.039 483 T CA 1.461 63.571 62.100 0.017 0.000 1.142 483 T CB -0.282 68.598 68.868 0.020 0.000 0.866 483 T HN 0.290 nan 8.240 nan 0.000 0.444 484 D N 0.976 121.387 120.400 0.018 0.000 2.144 484 D HA -0.056 4.586 4.640 0.003 0.000 0.199 484 D C 2.335 178.659 176.300 0.041 0.000 0.984 484 D CA 1.156 55.170 54.000 0.023 0.000 0.834 484 D CB -0.600 40.201 40.800 0.002 0.000 0.955 484 D HN 0.336 nan 8.370 nan 0.000 0.465 485 T N 0.818 115.388 114.554 0.025 0.000 2.777 485 T HA -0.046 4.306 4.350 0.003 0.000 0.266 485 T C 2.206 176.951 174.700 0.075 0.000 1.040 485 T CA 0.453 62.579 62.100 0.043 0.000 1.141 485 T CB -0.218 68.656 68.868 0.010 0.000 0.868 485 T HN 0.110 nan 8.240 nan 0.000 0.444 486 L N 0.400 121.649 121.223 0.042 0.000 2.056 486 L HA -0.034 4.308 4.340 0.003 0.000 0.207 486 L C 2.435 179.333 176.870 0.046 0.000 1.078 486 L CA 0.841 55.701 54.840 0.033 0.000 0.749 486 L CB -0.362 41.706 42.059 0.015 0.000 0.901 486 L HN 0.235 nan 8.230 nan 0.000 0.433 487 I N -0.605 120.000 120.570 0.060 0.000 2.315 487 I HA -0.310 3.862 4.170 0.003 0.000 0.248 487 I C 2.462 178.624 176.117 0.076 0.000 1.117 487 I CA 1.579 62.915 61.300 0.061 0.000 1.404 487 I CB -1.073 36.966 38.000 0.065 0.000 1.071 487 I HN 0.406 nan 8.210 nan 0.000 0.419 488 H N 1.190 120.264 119.070 0.006 0.000 2.357 488 H HA -0.075 4.483 4.556 0.005 0.000 0.301 488 H C 2.243 177.573 175.328 0.004 0.000 1.082 488 H CA 1.456 57.508 56.048 0.005 0.000 1.342 488 H CB -0.108 29.656 29.762 0.003 0.000 1.389 488 H HN 0.179 nan 8.280 nan 0.000 0.511 489 L N -0.345 120.879 121.223 0.001 0.000 2.079 489 L HA -0.219 4.123 4.340 0.003 0.000 0.210 489 L C 2.513 179.331 176.870 -0.087 0.000 1.081 489 L CA 1.622 56.426 54.840 -0.060 0.000 0.752 489 L CB -0.347 41.719 42.059 0.010 0.000 0.896 489 L HN 0.454 nan 8.230 nan 0.000 0.433 490 M N -1.171 118.399 119.600 -0.050 0.000 2.200 490 M HA -0.123 4.359 4.480 0.003 0.000 0.265 490 M C 2.501 178.766 176.300 -0.057 0.000 1.066 490 M CA 1.603 56.879 55.300 -0.040 0.000 1.127 490 M CB -0.404 32.188 32.600 -0.013 0.000 1.379 490 M HN 0.289 nan 8.290 nan 0.000 0.420 491 A N 1.669 124.444 122.820 -0.076 0.000 1.898 491 A HA -0.210 4.112 4.320 0.003 0.000 0.216 491 A C 2.103 179.611 177.584 -0.127 0.000 1.181 491 A CA 2.093 54.082 52.037 -0.080 0.000 0.620 491 A CB -0.666 18.298 19.000 -0.060 0.000 0.819 491 A HN 0.583 nan 8.150 nan 0.000 0.442 492 K N -0.141 120.117 120.400 -0.236 0.000 2.097 492 K HA 0.081 4.403 4.320 0.003 0.000 0.206 492 K C 1.808 178.343 176.600 -0.110 0.000 1.049 492 K CA 1.495 57.654 56.287 -0.213 0.000 0.933 492 K CB -0.495 31.822 32.500 -0.305 0.000 0.717 492 K HN 0.228 nan 8.250 nan 0.000 0.442 493 A N 0.594 123.359 122.820 -0.091 0.000 2.172 493 A HA 0.171 4.493 4.320 0.003 0.000 0.216 493 A C 1.761 179.322 177.584 -0.039 0.000 1.154 493 A CA 0.977 52.983 52.037 -0.052 0.000 0.701 493 A CB -0.782 18.194 19.000 -0.040 0.000 0.789 493 A HN 0.759 nan 8.150 nan 0.000 0.465 494 G N -1.899 106.876 108.800 -0.042 0.000 2.159 494 G HA2 -0.187 3.775 3.960 0.003 0.000 0.227 494 G HA3 -0.187 3.775 3.960 0.003 0.000 0.227 494 G C 0.185 175.073 174.900 -0.021 0.000 0.986 494 G CA 0.110 45.194 45.100 -0.028 0.000 0.651 494 G HN 0.391 nan 8.290 nan 0.000 0.523 495 L N 1.376 122.585 121.223 -0.023 0.000 2.473 495 L HA 0.400 4.742 4.340 0.003 0.000 0.265 495 L C 1.776 178.641 176.870 -0.009 0.000 1.243 495 L CA 0.669 55.498 54.840 -0.017 0.000 0.822 495 L CB 0.136 42.183 42.059 -0.020 0.000 1.101 495 L HN 0.467 nan 8.230 nan 0.000 0.507 496 T N -1.897 112.654 114.554 -0.005 0.000 2.874 496 T HA 0.164 4.516 4.350 0.003 0.000 0.281 496 T C 1.091 175.805 174.700 0.024 0.000 0.994 496 T CA -0.865 61.240 62.100 0.008 0.000 1.015 496 T CB 1.153 70.027 68.868 0.010 0.000 1.028 496 T HN 0.356 nan 8.240 nan 0.000 0.523 497 L N 0.792 122.042 121.223 0.046 0.000 1.991 497 L HA -0.169 4.173 4.340 0.003 0.000 0.221 497 L C 2.909 179.881 176.870 0.170 0.000 1.079 497 L CA 1.993 56.886 54.840 0.088 0.000 0.778 497 L CB -1.439 40.667 42.059 0.078 0.000 0.893 497 L HN 0.941 nan 8.230 nan 0.000 0.437 498 Q N -1.301 118.589 119.800 0.151 0.000 2.096 498 Q HA -0.268 4.074 4.340 0.003 0.000 0.204 498 Q C 2.219 178.106 176.000 -0.189 0.000 0.982 498 Q CA 2.016 57.899 55.803 0.132 0.000 0.850 498 Q CB -0.009 28.792 28.738 0.104 0.000 0.901 498 Q HN 0.627 nan 8.270 nan 0.000 0.422 499 Q N -0.245 119.503 119.800 -0.087 0.000 2.124 499 Q HA -0.212 4.130 4.340 0.003 0.000 0.202 499 Q C 2.115 178.048 176.000 -0.112 0.000 0.977 499 Q CA 1.480 57.216 55.803 -0.111 0.000 0.850 499 Q CB 0.050 28.758 28.738 -0.052 0.000 0.901 499 Q HN 0.434 nan 8.270 nan 0.000 0.429 500 Q N -0.303 119.472 119.800 -0.042 0.000 2.002 500 Q HA -0.230 4.112 4.340 0.003 0.000 0.204 500 Q C 2.201 178.202 176.000 0.001 0.000 0.988 500 Q CA 1.780 57.583 55.803 -0.000 0.000 0.843 500 Q CB -0.387 28.381 28.738 0.049 0.000 0.908 500 Q HN 0.691 nan 8.270 nan 0.000 0.420 501 H N -0.073 119.004 119.070 0.011 0.000 2.423 501 H HA -0.030 4.527 4.556 0.003 0.000 0.297 501 H C 1.585 176.922 175.328 0.015 0.000 1.075 501 H CA 1.193 57.248 56.048 0.012 0.000 1.342 501 H CB -0.056 29.713 29.762 0.011 0.000 1.395 501 H HN 0.344 nan 8.280 nan 0.000 0.530 502 Q N 0.706 120.160 119.800 -0.578 0.000 2.124 502 Q HA -0.099 4.243 4.340 0.003 0.000 0.202 502 Q C 2.533 178.465 176.000 -0.114 0.000 0.977 502 Q CA 1.203 56.816 55.803 -0.317 0.000 0.850 502 Q CB -0.006 28.545 28.738 -0.312 0.000 0.901 502 Q HN 0.439 nan 8.270 nan 0.000 0.429 503 R N 0.483 120.928 120.500 -0.091 0.000 2.115 503 R HA -0.102 4.240 4.340 0.003 0.000 0.226 503 R C 2.169 178.471 176.300 0.002 0.000 1.100 503 R CA 0.413 56.496 56.100 -0.029 0.000 0.980 503 R CB -0.064 30.223 30.300 -0.023 0.000 0.875 503 R HN 0.172 nan 8.270 nan 0.000 0.445 504 L N 0.627 121.857 121.223 0.011 0.000 2.017 504 L HA -0.086 4.256 4.340 0.003 0.000 0.208 504 L C 2.211 179.105 176.870 0.040 0.000 1.073 504 L CA 2.197 57.057 54.840 0.034 0.000 0.745 504 L CB -0.590 41.502 42.059 0.055 0.000 0.894 504 L HN 0.225 nan 8.230 nan 0.000 0.432 505 A N -1.221 121.624 122.820 0.042 0.000 1.898 505 A HA -0.251 4.071 4.320 0.003 0.000 0.216 505 A C 2.172 179.783 177.584 0.046 0.000 1.181 505 A CA 1.719 53.784 52.037 0.047 0.000 0.620 505 A CB -0.592 18.441 19.000 0.054 0.000 0.819 505 A HN 0.632 nan 8.150 nan 0.000 0.442 506 Q N -0.403 119.422 119.800 0.041 0.000 2.135 506 Q HA -0.093 4.249 4.340 0.003 0.000 0.204 506 Q C 1.988 178.043 176.000 0.093 0.000 0.981 506 Q CA 1.505 57.344 55.803 0.061 0.000 0.856 506 Q CB -0.334 28.436 28.738 0.053 0.000 0.902 506 Q HN 0.681 nan 8.270 nan 0.000 0.425 507 L N -0.242 121.031 121.223 0.083 0.000 2.072 507 L HA -0.142 4.200 4.340 0.003 0.000 0.205 507 L C 2.097 179.029 176.870 0.103 0.000 1.079 507 L CA 0.814 55.718 54.840 0.107 0.000 0.752 507 L CB -0.232 41.863 42.059 0.060 0.000 0.906 507 L HN 0.243 nan 8.230 nan 0.000 0.436 508 L N -0.810 120.452 121.223 0.066 0.000 2.156 508 L HA -0.178 4.164 4.340 0.003 0.000 0.208 508 L C 2.415 179.308 176.870 0.039 0.000 1.095 508 L CA 0.859 55.727 54.840 0.047 0.000 0.770 508 L CB -0.411 41.667 42.059 0.032 0.000 0.914 508 L HN 0.261 nan 8.230 nan 0.000 0.439 509 L N -0.224 121.024 121.223 0.043 0.000 2.141 509 L HA -0.195 4.147 4.340 0.003 0.000 0.209 509 L C 2.453 179.341 176.870 0.030 0.000 1.094 509 L CA 1.173 56.020 54.840 0.011 0.000 0.763 509 L CB -0.289 41.788 42.059 0.029 0.000 0.908 509 L HN 0.258 nan 8.230 nan 0.000 0.437 510 I N -0.331 120.316 120.570 0.128 0.000 2.454 510 I HA -0.307 3.865 4.170 0.003 0.000 0.254 510 I C 2.324 178.516 176.117 0.124 0.000 1.156 510 I CA 1.006 62.422 61.300 0.193 0.000 1.433 510 I CB -0.136 38.015 38.000 0.252 0.000 1.082 510 I HN 0.259 nan 8.210 nan 0.000 0.432 511 L N -0.199 121.075 121.223 0.084 0.000 2.191 511 L HA -0.198 4.144 4.340 0.003 0.000 0.212 511 L C 2.521 179.384 176.870 -0.011 0.000 1.103 511 L CA 1.161 56.029 54.840 0.046 0.000 0.769 511 L CB -0.568 41.508 42.059 0.028 0.000 0.908 511 L HN 0.231 nan 8.230 nan 0.000 0.438 512 S N -1.494 114.156 115.700 -0.083 0.000 2.428 512 S HA -0.153 4.319 4.470 0.003 0.000 0.230 512 S C 1.680 176.191 174.600 -0.149 0.000 1.014 512 S CA 0.837 58.944 58.200 -0.155 0.000 0.957 512 S CB -0.271 62.770 63.200 -0.266 0.000 0.784 512 S HN 0.551 nan 8.310 nan 0.000 0.499 513 H N 0.186 119.257 119.070 0.002 0.000 2.470 513 H HA 0.223 4.781 4.556 0.003 0.000 0.289 513 H C 1.727 177.067 175.328 0.020 0.000 1.033 513 H CA 0.840 56.889 56.048 0.002 0.000 1.331 513 H CB 0.035 29.773 29.762 -0.041 0.000 1.414 513 H HN 0.288 nan 8.280 nan 0.000 0.545 514 I N -0.079 120.546 120.570 0.092 0.000 2.584 514 I HA -0.131 4.041 4.170 0.003 0.000 0.255 514 I C 2.469 178.586 176.117 -0.000 0.000 1.145 514 I CA 0.516 61.836 61.300 0.032 0.000 1.462 514 I CB 0.105 38.123 38.000 0.030 0.000 1.102 514 I HN 0.066 nan 8.210 nan 0.000 0.433 515 R N 0.441 120.944 120.500 0.004 0.000 2.081 515 R HA -0.251 4.091 4.340 0.003 0.000 0.235 515 R C 2.389 178.691 176.300 0.005 0.000 1.131 515 R CA 1.821 57.909 56.100 -0.020 0.000 0.960 515 R CB -0.571 29.716 30.300 -0.022 0.000 0.856 515 R HN 0.368 nan 8.270 nan 0.000 0.436 516 H N -0.178 118.867 119.070 -0.041 0.000 2.319 516 H HA -0.094 4.464 4.556 0.003 0.000 0.299 516 H C 1.801 177.106 175.328 -0.039 0.000 1.092 516 H CA 2.685 58.717 56.048 -0.026 0.000 1.302 516 H CB -0.106 29.664 29.762 0.013 0.000 1.373 516 H HN 0.207 nan 8.280 nan 0.000 0.497 517 M N -0.969 118.601 119.600 -0.049 0.000 2.159 517 M HA -0.170 4.312 4.480 0.003 0.000 0.263 517 M C 2.654 178.850 176.300 -0.174 0.000 1.063 517 M CA 1.595 56.815 55.300 -0.134 0.000 1.110 517 M CB -0.238 32.324 32.600 -0.064 0.000 1.374 517 M HN 0.320 nan 8.290 nan 0.000 0.411 518 S N 0.800 116.402 115.700 -0.163 0.000 2.356 518 S HA -0.151 4.321 4.470 0.003 0.000 0.223 518 S C 1.662 176.128 174.600 -0.223 0.000 1.032 518 S CA 1.613 59.679 58.200 -0.223 0.000 1.005 518 S CB -0.274 62.787 63.200 -0.233 0.000 0.867 518 S HN 0.441 nan 8.310 nan 0.000 0.449 519 N N 1.387 119.974 118.700 -0.189 0.000 2.120 519 N HA -0.022 4.720 4.740 0.003 0.000 0.188 519 N C 1.669 177.063 175.510 -0.193 0.000 1.024 519 N CA 0.993 53.941 53.050 -0.170 0.000 0.852 519 N CB -0.374 38.040 38.487 -0.122 0.000 1.003 519 N HN 0.311 nan 8.380 nan 0.000 0.424 520 K N 0.652 120.897 120.400 -0.258 0.000 2.097 520 K HA 0.016 4.338 4.320 0.003 0.000 0.206 520 K C 2.026 178.540 176.600 -0.143 0.000 1.049 520 K CA 0.915 57.070 56.287 -0.222 0.000 0.933 520 K CB -1.009 31.311 32.500 -0.301 0.000 0.717 520 K HN 0.273 nan 8.250 nan 0.000 0.442 521 G N 1.307 110.013 108.800 -0.157 0.000 2.421 521 G HA2 -0.224 3.738 3.960 0.003 0.000 0.216 521 G HA3 -0.224 3.738 3.960 0.003 0.000 0.216 521 G C 1.479 176.295 174.900 -0.140 0.000 1.171 521 G CA 0.802 45.836 45.100 -0.110 0.000 0.775 521 G HN 0.172 nan 8.290 nan 0.000 0.543 522 M N 0.375 119.822 119.600 -0.254 0.000 2.296 522 M HA 0.052 4.534 4.480 0.003 0.000 0.265 522 M C 2.131 178.159 176.300 -0.453 0.000 1.064 522 M CA 0.836 55.857 55.300 -0.465 0.000 1.109 522 M CB -0.802 31.515 32.600 -0.472 0.000 1.396 522 M HN 0.318 nan 8.290 nan 0.000 0.430 523 E N -0.472 119.613 120.200 -0.192 0.000 2.150 523 E HA -0.183 4.168 4.350 0.003 0.000 0.193 523 E C 2.068 178.683 176.600 0.024 0.000 0.985 523 E CA 0.731 57.092 56.400 -0.065 0.000 0.814 523 E CB -0.022 29.658 29.700 -0.034 0.000 0.752 523 E HN 0.580 nan 8.360 nan 0.000 0.466 524 H N 0.405 119.425 119.070 -0.084 0.000 2.329 524 H HA 0.021 4.579 4.556 0.003 0.000 0.306 524 H C 2.306 177.635 175.328 0.003 0.000 1.062 524 H CA 0.666 56.696 56.048 -0.029 0.000 1.364 524 H CB 0.117 29.864 29.762 -0.026 0.000 1.409 524 H HN 0.112 nan 8.280 nan 0.000 0.519 525 L N 0.586 121.805 121.223 -0.007 0.000 2.129 525 L HA -0.249 4.093 4.340 0.003 0.000 0.212 525 L C 1.588 178.591 176.870 0.222 0.000 1.087 525 L CA 1.282 56.139 54.840 0.028 0.000 0.757 525 L CB -0.374 41.689 42.059 0.007 0.000 0.896 525 L HN 0.429 nan 8.230 nan 0.000 0.434 526 Y N -1.836 118.481 120.300 0.029 0.000 2.458 526 Y HA 0.172 4.724 4.550 0.003 0.000 0.256 526 Y C 1.721 177.618 175.900 -0.005 0.000 1.159 526 Y CA -0.896 57.216 58.100 0.020 0.000 1.261 526 Y CB -0.433 38.052 38.460 0.042 0.000 1.119 526 Y HN -0.086 nan 8.280 nan 0.000 0.524 527 S N 1.867 117.627 115.700 0.100 0.000 4.053 527 S HA 0.323 4.795 4.470 0.003 0.000 0.184 527 S C 0.074 174.670 174.600 -0.006 0.000 1.324 527 S CA 0.364 58.587 58.200 0.037 0.000 0.956 527 S CB -0.989 62.222 63.200 0.018 0.000 1.503 527 S HN 0.251 nan 8.310 nan 0.000 0.440 534 V N 2.560 122.464 119.914 -0.016 0.000 2.604 534 V HA 0.584 4.706 4.120 0.003 0.000 0.305 534 V C -2.258 173.834 176.094 -0.003 0.000 1.043 534 V CA -1.582 60.715 62.300 -0.005 0.000 0.888 534 V CB 1.994 33.817 31.823 -0.001 0.000 0.995 534 V HN 0.373 nan 8.190 nan 0.000 0.429 535 P HA 0.035 nan 4.420 nan 0.000 0.270 535 P C 0.518 177.842 177.300 0.040 0.000 1.221 535 P CA -0.184 62.935 63.100 0.033 0.000 0.788 535 P CB 0.567 32.304 31.700 0.062 0.000 0.904 536 L N 1.267 122.517 121.223 0.045 0.000 2.270 536 L HA -0.043 4.299 4.340 0.003 0.000 0.210 536 L C 2.089 178.983 176.870 0.040 0.000 1.104 536 L CA 1.264 56.100 54.840 -0.007 0.000 0.804 536 L CB -1.143 40.883 42.059 -0.056 0.000 0.937 536 L HN 0.345 nan 8.230 nan 0.000 0.450 537 Y N 0.795 121.097 120.300 0.004 0.000 2.081 537 Y HA -0.350 4.202 4.550 0.004 0.000 0.280 537 Y C 2.160 178.071 175.900 0.019 0.000 1.163 537 Y CA 2.359 60.476 58.100 0.028 0.000 1.135 537 Y CB -0.247 38.245 38.460 0.054 0.000 0.970 537 Y HN 0.338 nan 8.280 nan 0.000 0.498 538 D N -0.042 120.502 120.400 0.239 0.000 2.097 538 D HA -0.190 4.452 4.640 0.003 0.000 0.195 538 D C 2.144 178.465 176.300 0.035 0.000 0.989 538 D CA 1.506 55.597 54.000 0.152 0.000 0.827 538 D CB -0.822 40.052 40.800 0.122 0.000 0.966 538 D HN 0.407 nan 8.370 nan 0.000 0.456 539 L N 0.673 121.898 121.223 0.003 0.000 1.994 539 L HA -0.103 4.239 4.340 0.003 0.000 0.208 539 L C 2.109 178.943 176.870 -0.060 0.000 1.071 539 L CA 1.463 56.282 54.840 -0.035 0.000 0.745 539 L CB -0.806 41.218 42.059 -0.058 0.000 0.892 539 L HN 0.019 nan 8.230 nan 0.000 0.431 540 L N -0.913 120.258 121.223 -0.087 0.000 1.971 540 L HA -0.261 4.081 4.340 0.003 0.000 0.215 540 L C 2.628 179.431 176.870 -0.112 0.000 1.072 540 L CA 1.794 56.571 54.840 -0.105 0.000 0.758 540 L CB -0.914 41.061 42.059 -0.140 0.000 0.889 540 L HN 0.422 nan 8.230 nan 0.000 0.433 541 L N -0.417 120.704 121.223 -0.170 0.000 2.079 541 L HA -0.206 4.136 4.340 0.003 0.000 0.210 541 L C 2.516 179.350 176.870 -0.060 0.000 1.081 541 L CA 1.753 56.503 54.840 -0.151 0.000 0.752 541 L CB -0.607 41.356 42.059 -0.160 0.000 0.896 541 L HN 0.195 nan 8.230 nan 0.000 0.433 542 E N -0.576 119.601 120.200 -0.039 0.000 2.110 542 E HA -0.227 4.124 4.350 0.003 0.000 0.193 542 E C 2.129 178.703 176.600 -0.043 0.000 0.988 542 E CA 1.833 58.216 56.400 -0.028 0.000 0.804 542 E CB -0.133 29.556 29.700 -0.019 0.000 0.745 542 E HN 0.615 nan 8.360 nan 0.000 0.458 543 M N -0.270 119.302 119.600 -0.046 0.000 2.236 543 M HA -0.067 4.415 4.480 0.003 0.000 0.266 543 M C 2.319 178.598 176.300 -0.036 0.000 1.070 543 M CA 0.857 56.130 55.300 -0.045 0.000 1.137 543 M CB -0.033 32.543 32.600 -0.040 0.000 1.378 543 M HN 0.050 nan 8.290 nan 0.000 0.426 544 L N -0.475 120.732 121.223 -0.026 0.000 2.179 544 L HA -0.094 4.248 4.340 0.003 0.000 0.208 544 L C 0.908 177.768 176.870 -0.017 0.000 1.096 544 L CA 0.481 55.320 54.840 -0.001 0.000 0.779 544 L CB -0.259 41.810 42.059 0.016 0.000 0.922 544 L HN 0.148 nan 8.230 nan 0.000 0.443 545 D N 1.246 121.628 120.400 -0.030 0.000 2.688 545 D HA 0.221 4.863 4.640 0.003 0.000 0.228 545 D C 0.173 176.445 176.300 -0.047 0.000 1.116 545 D CA -0.057 53.927 54.000 -0.027 0.000 1.023 545 D CB 0.099 40.890 40.800 -0.014 0.000 1.100 545 D HN 0.145 nan 8.370 nan 0.000 0.487 546 A N 2.659 125.442 122.820 -0.062 0.000 2.304 546 A HA 0.425 4.747 4.320 0.003 0.000 0.271 546 A C 0.575 178.111 177.584 -0.079 0.000 1.091 546 A CA -0.618 51.341 52.037 -0.131 0.000 0.812 546 A CB 0.332 19.251 19.000 -0.134 0.000 1.056 546 A HN 0.700 nan 8.150 nan 0.000 0.489 547 H N -0.422 118.605 119.070 -0.071 0.000 2.408 547 H HA 0.485 5.042 4.556 0.001 0.000 0.345 547 H C -0.400 174.884 175.328 -0.073 0.000 1.547 547 H CA -0.674 55.325 56.048 -0.081 0.000 1.447 547 H CB 0.618 30.308 29.762 -0.119 0.000 1.686 547 H HN 0.639 nan 8.280 nan 0.000 0.625 548 R N 0.232 120.841 120.500 0.182 0.000 2.577 548 R HA 0.214 4.556 4.340 0.003 0.000 0.344 548 R C 1.436 177.790 176.300 0.090 0.000 1.037 548 R CA -0.106 56.065 56.100 0.117 0.000 1.102 548 R CB 0.340 30.672 30.300 0.054 0.000 1.313 548 R HN 0.493 nan 8.270 nan 0.000 0.561 549 L N -0.176 121.056 121.223 0.015 0.000 2.376 549 L HA -0.029 4.313 4.340 0.003 0.000 0.219 549 L C 0.924 177.859 176.870 0.108 0.000 1.133 549 L CA 1.228 55.962 54.840 -0.176 0.000 0.816 549 L CB -0.370 41.255 42.059 -0.723 0.000 0.933 549 L HN 0.347 nan 8.230 nan 0.000 0.449 550 H N 0.166 119.347 119.070 0.185 0.000 2.577 550 H HA 0.427 4.983 4.556 0.001 0.000 0.306 550 H C 0.869 176.243 175.328 0.077 0.000 1.109 550 H CA -0.620 55.502 56.048 0.123 0.000 1.063 550 H CB 0.326 30.180 29.762 0.154 0.000 1.535 550 H HN 0.293 nan 8.280 nan 0.000 0.532 551 A N 0.000 122.922 122.820 0.169 0.000 2.254 551 A HA 0.000 4.322 4.320 0.003 0.000 0.244 551 A CA 0.000 52.097 52.037 0.100 0.000 0.836 551 A CB 0.000 19.041 19.000 0.069 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486