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 1err_1_A DATA FIRST_RESID 307 DATA SEQUENCE ALSLTADQMV SALLDAEPPI LYSEYDPTRP FSEASMMGLL TNLADRELVH DATA SEQUENCE MINWAKRVPG FVDLTLHDQV HLLEXAWLEI LMIGLVWRSM EHPGKLLFAP DATA SEQUENCE NLLLDRNQGK CVEGMVEIFD MLLATSSRFR MMNLQGEEFV CLKSIILLNS DATA SEQUENCE GVYXXXXXXX XXXEEKDHIH RVLDKITDTL IHLMAKAGLT LQQQHQRLAQ DATA SEQUENCE LLLILSHIRH MSNKGMEHLY SMXXXXXXPL YDLLLEMLDA H 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 0.000 177.599 177.584 0.025 0.000 1.274 307 A CA 0.000 52.062 52.037 0.042 0.000 0.836 307 A CB 0.000 19.061 19.000 0.102 0.000 0.831 308 L N 2.185 123.435 121.223 0.045 0.000 2.645 308 L HA 0.138 4.478 4.340 -0.000 0.000 0.235 308 L C 1.178 178.056 176.870 0.013 0.000 1.150 308 L CA 0.929 55.784 54.840 0.025 0.000 0.911 308 L CB 0.170 42.258 42.059 0.048 0.000 1.077 308 L HN 0.464 nan 8.230 nan 0.000 0.438 309 S N -1.114 114.591 115.700 0.009 0.000 2.539 309 S HA 0.287 4.757 4.470 -0.000 0.000 0.221 309 S C 0.545 175.140 174.600 -0.009 0.000 0.987 309 S CA -0.322 57.880 58.200 0.002 0.000 0.929 309 S CB 0.202 63.405 63.200 0.005 0.000 0.832 309 S HN 0.164 nan 8.310 nan 0.000 0.492 310 L N 3.220 124.434 121.223 -0.015 0.000 2.326 310 L HA 0.365 4.705 4.340 -0.000 0.000 0.278 310 L C 1.040 177.883 176.870 -0.044 0.000 1.092 310 L CA -0.617 54.207 54.840 -0.028 0.000 0.810 310 L CB 0.927 42.968 42.059 -0.031 0.000 1.153 310 L HN 0.165 nan 8.230 nan 0.000 0.439 311 T N -0.278 114.244 114.554 -0.054 0.000 2.766 311 T HA 0.256 4.606 4.350 -0.000 0.000 0.295 311 T C 1.320 175.939 174.700 -0.135 0.000 1.024 311 T CA -0.073 61.977 62.100 -0.083 0.000 1.018 311 T CB 1.292 70.112 68.868 -0.079 0.000 1.002 311 T HN 0.662 nan 8.240 nan 0.000 0.532 312 A N 1.347 124.026 122.820 -0.235 0.000 1.884 312 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 312 A C 2.119 179.533 177.584 -0.283 0.000 1.197 312 A CA 2.099 53.922 52.037 -0.357 0.000 0.637 312 A CB -1.193 17.265 19.000 -0.904 0.000 0.827 312 A HN 0.972 nan 8.150 nan 0.000 0.450 313 D N -0.651 119.581 120.400 -0.280 0.000 2.178 313 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 313 D C 2.160 178.416 176.300 -0.074 0.000 0.980 313 D CA 1.567 55.489 54.000 -0.129 0.000 0.842 313 D CB -0.337 40.427 40.800 -0.060 0.000 0.948 313 D HN 0.695 nan 8.370 nan 0.000 0.472 314 Q N 0.085 119.843 119.800 -0.070 0.000 2.119 314 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 314 Q C 2.158 178.133 176.000 -0.041 0.000 0.972 314 Q CA 0.959 56.737 55.803 -0.043 0.000 0.847 314 Q CB -0.156 28.561 28.738 -0.036 0.000 0.903 314 Q HN 0.171 nan 8.270 nan 0.000 0.433 315 M N 0.594 120.160 119.600 -0.057 0.000 2.065 315 M HA -0.178 4.302 4.480 -0.000 0.000 0.259 315 M C 1.945 178.221 176.300 -0.040 0.000 1.069 315 M CA 1.613 56.882 55.300 -0.051 0.000 1.110 315 M CB -0.294 32.266 32.600 -0.066 0.000 1.328 315 M HN 0.025 nan 8.290 nan 0.000 0.405 316 V N 0.254 120.142 119.914 -0.042 0.000 2.343 316 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 316 V C 2.506 178.596 176.094 -0.006 0.000 1.051 316 V CA 2.046 64.333 62.300 -0.022 0.000 1.036 316 V CB -1.621 30.194 31.823 -0.015 0.000 0.654 316 V HN 0.760 nan 8.190 nan 0.000 0.451 317 S N 1.189 116.885 115.700 -0.006 0.000 2.357 317 S HA -0.089 4.381 4.470 -0.000 0.000 0.221 317 S C 2.205 176.810 174.600 0.009 0.000 1.031 317 S CA 1.121 59.325 58.200 0.006 0.000 0.982 317 S CB -0.738 62.464 63.200 0.003 0.000 0.853 317 S HN 0.582 nan 8.310 nan 0.000 0.458 318 A N 2.746 125.565 122.820 -0.002 0.000 1.881 318 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 318 A C 2.365 179.954 177.584 0.008 0.000 1.215 318 A CA 2.051 54.087 52.037 -0.002 0.000 0.648 318 A CB -1.271 17.717 19.000 -0.019 0.000 0.832 318 A HN 0.551 nan 8.150 nan 0.000 0.455 319 L N -0.976 120.250 121.223 0.004 0.000 2.017 319 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 319 L C 2.648 179.559 176.870 0.068 0.000 1.073 319 L CA 1.333 56.193 54.840 0.033 0.000 0.745 319 L CB -0.664 41.407 42.059 0.020 0.000 0.894 319 L HN 0.379 nan 8.230 nan 0.000 0.432 320 L N -0.313 120.936 121.223 0.044 0.000 2.081 320 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 320 L C 2.171 179.082 176.870 0.067 0.000 1.080 320 L CA 1.301 56.173 54.840 0.052 0.000 0.754 320 L CB -0.517 41.566 42.059 0.039 0.000 0.893 320 L HN 0.299 nan 8.230 nan 0.000 0.433 321 D N -0.245 120.191 120.400 0.060 0.000 2.144 321 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 321 D C 2.047 178.401 176.300 0.091 0.000 0.978 321 D CA 1.182 55.220 54.000 0.063 0.000 0.833 321 D CB 0.071 40.898 40.800 0.046 0.000 0.961 321 D HN 0.275 nan 8.370 nan 0.000 0.470 322 A N 0.317 123.207 122.820 0.116 0.000 2.239 322 A HA -0.054 4.265 4.320 -0.000 0.000 0.209 322 A C 0.831 178.595 177.584 0.300 0.000 1.171 322 A CA 0.320 52.471 52.037 0.191 0.000 0.768 322 A CB -0.196 18.891 19.000 0.145 0.000 0.790 322 A HN 0.017 nan 8.150 nan 0.000 0.478 323 E N 1.435 121.746 120.200 0.185 0.000 2.452 323 E HA 0.119 4.469 4.350 -0.000 0.000 0.261 323 E C -2.187 174.456 176.600 0.071 0.000 0.987 323 E CA -1.378 55.081 56.400 0.099 0.000 0.926 323 E CB 0.390 30.129 29.700 0.065 0.000 0.934 323 E HN 0.307 nan 8.360 nan 0.000 0.452 324 P HA 0.194 nan 4.420 nan 0.000 0.274 324 P C -2.371 174.894 177.300 -0.057 0.000 1.246 324 P CA -1.137 61.957 63.100 -0.009 0.000 0.795 324 P CB -0.381 31.287 31.700 -0.053 0.000 1.006 325 P HA 0.304 nan 4.420 nan 0.000 0.276 325 P C -0.338 176.890 177.300 -0.121 0.000 1.244 325 P CA -0.183 62.840 63.100 -0.129 0.000 0.801 325 P CB 0.736 32.302 31.700 -0.222 0.000 1.006 326 I N 1.795 122.326 120.570 -0.066 0.000 2.312 326 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 326 I C 0.862 176.930 176.117 -0.081 0.000 1.031 326 I CA -0.545 60.709 61.300 -0.075 0.000 1.293 326 I CB 0.327 38.283 38.000 -0.074 0.000 1.403 326 I HN 0.100 nan 8.210 nan 0.000 0.484 327 L N 6.186 127.367 121.223 -0.069 0.000 2.454 327 L HA 0.374 4.714 4.340 -0.000 0.000 0.256 327 L C -0.642 176.203 176.870 -0.040 0.000 1.136 327 L CA -0.613 54.234 54.840 0.013 0.000 0.804 327 L CB 0.495 42.581 42.059 0.044 0.000 1.181 327 L HN 0.387 nan 8.230 nan 0.000 0.469 328 Y N -0.713 119.601 120.300 0.023 0.000 2.567 328 Y HA 0.240 4.790 4.550 0.000 0.000 0.333 328 Y C 0.590 176.509 175.900 0.031 0.000 1.106 328 Y CA -0.140 57.977 58.100 0.029 0.000 1.157 328 Y CB 2.001 40.477 38.460 0.026 0.000 1.277 328 Y HN 0.460 nan 8.280 nan 0.000 0.490 329 S N 0.782 116.594 115.700 0.187 0.000 2.580 329 S HA 0.126 4.596 4.470 -0.000 0.000 0.274 329 S C -0.643 174.029 174.600 0.119 0.000 1.329 329 S CA -0.754 57.511 58.200 0.110 0.000 1.036 329 S CB 0.101 63.348 63.200 0.079 0.000 0.919 329 S HN 0.599 nan 8.310 nan 0.000 0.515 330 E N 2.336 122.576 120.200 0.066 0.000 2.820 330 E HA -0.040 4.310 4.350 -0.000 0.000 0.251 330 E C 0.286 176.933 176.600 0.078 0.000 0.944 330 E CA 0.644 57.080 56.400 0.059 0.000 0.955 330 E CB -0.365 29.355 29.700 0.032 0.000 0.904 330 E HN 0.664 nan 8.360 nan 0.000 0.513 331 Y N 1.026 121.368 120.300 0.071 0.000 2.993 331 Y HA 0.063 4.613 4.550 -0.000 0.000 0.340 331 Y C 1.175 177.123 175.900 0.081 0.000 1.273 331 Y CA -0.418 57.722 58.100 0.068 0.000 1.545 331 Y CB -1.091 37.386 38.460 0.029 0.000 1.275 331 Y HN 0.808 nan 8.280 nan 0.000 0.617 332 D N 4.918 125.374 120.400 0.094 0.000 7.216 332 D HA 0.108 4.748 4.640 -0.000 0.000 0.166 332 D C -0.634 175.727 176.300 0.101 0.000 1.310 332 D CA 0.093 54.156 54.000 0.105 0.000 0.825 332 D CB -0.896 39.943 40.800 0.066 0.000 1.567 332 D HN 0.695 nan 8.370 nan 0.000 0.908 333 P HA 0.205 nan 4.420 nan 0.000 0.196 333 P C 0.409 177.775 177.300 0.109 0.000 1.151 333 P CA 1.404 64.585 63.100 0.136 0.000 0.857 333 P CB 0.125 31.937 31.700 0.187 0.000 0.703 334 T N -3.018 111.620 114.554 0.139 0.000 3.097 334 T HA 0.660 5.010 4.350 -0.000 0.000 0.332 334 T C -0.904 173.704 174.700 -0.153 0.000 1.269 334 T CA -0.780 61.331 62.100 0.017 0.000 1.076 334 T CB 2.395 71.279 68.868 0.027 0.000 1.209 334 T HN 0.068 nan 8.240 nan 0.000 0.474 335 R N 1.635 121.973 120.500 -0.271 0.000 2.750 335 R HA 0.761 5.101 4.340 -0.000 0.000 0.281 335 R C -2.352 173.801 176.300 -0.245 0.000 0.972 335 R CA -1.567 54.240 56.100 -0.488 0.000 0.912 335 R CB 0.961 30.908 30.300 -0.588 0.000 1.187 335 R HN 0.641 nan 8.270 nan 0.000 0.464 336 P HA 0.186 nan 4.420 nan 0.000 0.275 336 P C -0.892 176.275 177.300 -0.222 0.000 1.227 336 P CA -0.102 62.831 63.100 -0.278 0.000 0.781 336 P CB 0.388 32.011 31.700 -0.129 0.000 0.906 337 F N 0.252 120.202 119.950 -0.001 0.000 2.435 337 F HA 0.238 4.765 4.527 -0.000 0.000 0.316 337 F C 1.809 177.607 175.800 -0.003 0.000 1.220 337 F CA -0.189 57.810 58.000 -0.003 0.000 1.241 337 F CB -0.101 38.895 39.000 -0.007 0.000 1.234 337 F HN 0.388 nan 8.300 nan 0.000 0.569 338 S N -0.829 115.006 115.700 0.224 0.000 2.748 338 S HA 0.309 4.779 4.470 -0.000 0.000 0.299 338 S C 0.941 175.601 174.600 0.099 0.000 1.119 338 S CA -0.359 57.912 58.200 0.118 0.000 0.997 338 S CB 1.229 64.476 63.200 0.079 0.000 1.223 338 S HN 0.731 nan 8.310 nan 0.000 0.541 339 E N 0.271 120.509 120.200 0.062 0.000 2.047 339 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 339 E C 2.096 178.712 176.600 0.026 0.000 0.987 339 E CA 1.070 57.498 56.400 0.047 0.000 0.799 339 E CB -0.598 29.130 29.700 0.046 0.000 0.752 339 E HN 0.745 nan 8.360 nan 0.000 0.449 340 A N 0.812 123.648 122.820 0.026 0.000 1.930 340 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 340 A C 2.335 179.914 177.584 -0.009 0.000 1.175 340 A CA 1.889 53.932 52.037 0.010 0.000 0.627 340 A CB -0.791 18.219 19.000 0.016 0.000 0.815 340 A HN 0.410 nan 8.150 nan 0.000 0.443 341 S N -0.588 115.119 115.700 0.012 0.000 2.356 341 S HA -0.228 4.242 4.470 -0.000 0.000 0.223 341 S C 2.145 176.654 174.600 -0.151 0.000 1.032 341 S CA 1.843 60.042 58.200 -0.002 0.000 1.005 341 S CB -0.465 62.808 63.200 0.121 0.000 0.867 341 S HN 0.554 nan 8.310 nan 0.000 0.449 342 M N 0.056 119.544 119.600 -0.186 0.000 2.132 342 M HA -0.003 4.477 4.480 -0.000 0.000 0.263 342 M C 2.005 178.142 176.300 -0.272 0.000 1.065 342 M CA 1.509 56.573 55.300 -0.393 0.000 1.122 342 M CB -0.201 32.271 32.600 -0.213 0.000 1.365 342 M HN 0.288 nan 8.290 nan 0.000 0.411 343 M N 0.215 119.731 119.600 -0.141 0.000 2.117 343 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 343 M C 2.282 178.514 176.300 -0.112 0.000 1.065 343 M CA 1.796 57.033 55.300 -0.106 0.000 1.114 343 M CB -2.154 30.417 32.600 -0.048 0.000 1.361 343 M HN 0.466 nan 8.290 nan 0.000 0.408 344 G N -0.280 108.458 108.800 -0.104 0.000 2.421 344 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 344 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 344 G C 1.676 176.508 174.900 -0.113 0.000 1.171 344 G CA 0.676 45.725 45.100 -0.084 0.000 0.775 344 G HN 0.437 nan 8.290 nan 0.000 0.543 345 L N -0.036 121.071 121.223 -0.192 0.000 2.027 345 L HA 0.010 4.350 4.340 -0.000 0.000 0.206 345 L C 2.906 179.669 176.870 -0.178 0.000 1.074 345 L CA 0.610 55.328 54.840 -0.203 0.000 0.745 345 L CB -0.505 41.344 42.059 -0.350 0.000 0.898 345 L HN 0.152 nan 8.230 nan 0.000 0.433 346 L N -0.781 120.297 121.223 -0.242 0.000 2.079 346 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 346 L C 2.605 179.425 176.870 -0.082 0.000 1.081 346 L CA 1.508 56.225 54.840 -0.205 0.000 0.752 346 L CB -1.040 40.840 42.059 -0.299 0.000 0.896 346 L HN 0.315 nan 8.230 nan 0.000 0.433 347 T N -0.965 113.548 114.554 -0.068 0.000 2.737 347 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 347 T C 1.796 176.486 174.700 -0.015 0.000 1.038 347 T CA 1.394 63.480 62.100 -0.023 0.000 1.144 347 T CB -0.377 68.476 68.868 -0.025 0.000 0.866 347 T HN 0.368 nan 8.240 nan 0.000 0.434 348 N N 1.223 119.907 118.700 -0.026 0.000 2.036 348 N HA -0.144 4.596 4.740 -0.000 0.000 0.195 348 N C 2.082 177.598 175.510 0.010 0.000 1.037 348 N CA 1.401 54.445 53.050 -0.010 0.000 0.855 348 N CB -0.328 38.152 38.487 -0.012 0.000 1.033 348 N HN 0.222 nan 8.380 nan 0.000 0.423 349 L N 1.634 122.862 121.223 0.009 0.000 1.971 349 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 349 L C 2.549 179.457 176.870 0.063 0.000 1.072 349 L CA 2.460 57.323 54.840 0.039 0.000 0.758 349 L CB -1.284 40.794 42.059 0.031 0.000 0.889 349 L HN 0.267 nan 8.230 nan 0.000 0.433 350 A N -0.806 122.058 122.820 0.073 0.000 1.927 350 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 350 A C 2.004 179.626 177.584 0.062 0.000 1.185 350 A CA 2.219 54.322 52.037 0.109 0.000 0.639 350 A CB -1.047 18.040 19.000 0.144 0.000 0.820 350 A HN 0.641 nan 8.150 nan 0.000 0.451 351 D N -0.860 119.551 120.400 0.019 0.000 2.117 351 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 351 D C 2.230 178.535 176.300 0.009 0.000 0.982 351 D CA 1.061 55.049 54.000 -0.019 0.000 0.828 351 D CB -0.341 40.439 40.800 -0.033 0.000 0.967 351 D HN 0.467 nan 8.370 nan 0.000 0.464 352 R N 0.611 121.137 120.500 0.043 0.000 2.075 352 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 352 R C 2.161 178.544 176.300 0.139 0.000 1.126 352 R CA 0.865 57.013 56.100 0.080 0.000 0.963 352 R CB -0.095 30.262 30.300 0.096 0.000 0.858 352 R HN 0.328 nan 8.270 nan 0.000 0.435 353 E N 0.733 121.015 120.200 0.136 0.000 2.110 353 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 353 E C 1.908 178.590 176.600 0.137 0.000 0.988 353 E CA 0.720 57.218 56.400 0.163 0.000 0.804 353 E CB -0.127 29.642 29.700 0.115 0.000 0.745 353 E HN 0.098 nan 8.360 nan 0.000 0.458 354 L N 0.906 122.176 121.223 0.078 0.000 2.129 354 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 354 L C 2.106 178.986 176.870 0.015 0.000 1.087 354 L CA 1.249 56.111 54.840 0.037 0.000 0.757 354 L CB -0.105 41.919 42.059 -0.057 0.000 0.896 354 L HN -0.041 nan 8.230 nan 0.000 0.434 355 V N -1.125 118.782 119.914 -0.012 0.000 2.358 355 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 355 V C 2.458 178.478 176.094 -0.123 0.000 1.047 355 V CA 1.838 64.077 62.300 -0.101 0.000 1.035 355 V CB -1.003 30.716 31.823 -0.173 0.000 0.658 355 V HN 0.542 nan 8.190 nan 0.000 0.452 356 H N -1.056 118.042 119.070 0.046 0.000 2.462 356 H HA 0.007 4.563 4.556 -0.000 0.000 0.292 356 H C 2.227 177.611 175.328 0.092 0.000 1.049 356 H CA 1.623 57.711 56.048 0.066 0.000 1.334 356 H CB -0.017 29.778 29.762 0.055 0.000 1.404 356 H HN 0.363 nan 8.280 nan 0.000 0.544 357 M N 0.499 120.210 119.600 0.185 0.000 2.149 357 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 357 M C 2.017 178.435 176.300 0.196 0.000 1.064 357 M CA 1.416 56.843 55.300 0.211 0.000 1.102 357 M CB -0.103 32.589 32.600 0.154 0.000 1.369 357 M HN 0.118 nan 8.290 nan 0.000 0.408 358 I N 0.714 121.308 120.570 0.040 0.000 2.179 358 I HA -0.363 3.807 4.170 -0.000 0.000 0.242 358 I C 1.938 177.921 176.117 -0.222 0.000 1.088 358 I CA 1.194 62.431 61.300 -0.105 0.000 1.357 358 I CB -0.635 37.285 38.000 -0.134 0.000 1.051 358 I HN 0.368 nan 8.210 nan 0.000 0.409 359 N N 0.043 118.679 118.700 -0.106 0.000 2.069 359 N HA -0.262 4.478 4.740 -0.000 0.000 0.191 359 N C 1.467 176.985 175.510 0.013 0.000 1.031 359 N CA 1.546 54.575 53.050 -0.035 0.000 0.852 359 N CB -0.707 37.885 38.487 0.176 0.000 1.018 359 N HN 0.552 nan 8.380 nan 0.000 0.423 360 W N 2.109 123.355 121.300 -0.090 0.000 2.355 360 W HA -0.051 4.609 4.660 -0.000 0.000 0.309 360 W C 2.344 178.736 176.519 -0.213 0.000 1.206 360 W CA 2.240 59.522 57.345 -0.105 0.000 1.284 360 W CB -0.555 28.856 29.460 -0.083 0.000 1.145 360 W HN 0.083 nan 8.180 nan 0.000 0.502 361 A N 1.196 123.674 122.820 -0.569 0.000 1.927 361 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 361 A C 1.995 178.992 177.584 -0.979 0.000 1.185 361 A CA 2.243 53.540 52.037 -1.234 0.000 0.639 361 A CB -0.902 17.404 19.000 -1.156 0.000 0.820 361 A HN 0.369 nan 8.150 nan 0.000 0.451 362 K N -1.176 118.942 120.400 -0.469 0.000 2.442 362 K HA -0.046 4.274 4.320 -0.000 0.000 0.198 362 K C 1.545 178.082 176.600 -0.104 0.000 1.042 362 K CA 0.889 57.105 56.287 -0.118 0.000 0.958 362 K CB -0.056 32.406 32.500 -0.063 0.000 0.766 362 K HN 0.234 nan 8.250 nan 0.000 0.474 363 R N 0.169 120.519 120.500 -0.250 0.000 2.334 363 R HA 0.098 4.438 4.340 -0.000 0.000 0.216 363 R C -0.081 176.046 176.300 -0.288 0.000 0.905 363 R CA 0.034 56.015 56.100 -0.199 0.000 1.064 363 R CB 0.451 30.660 30.300 -0.152 0.000 1.046 363 R HN -0.172 nan 8.270 nan 0.000 0.508 364 V N 3.298 122.942 119.914 -0.450 0.000 2.405 364 V HA 0.194 4.314 4.120 -0.000 0.000 0.264 364 V C -2.136 173.865 176.094 -0.155 0.000 1.048 364 V CA -2.004 60.047 62.300 -0.414 0.000 0.966 364 V CB 1.000 32.378 31.823 -0.742 0.000 1.015 364 V HN 0.025 nan 8.190 nan 0.000 0.477 365 P HA 0.048 nan 4.420 nan 0.000 0.255 365 P C 1.053 178.344 177.300 -0.014 0.000 1.151 365 P CA 1.893 64.968 63.100 -0.042 0.000 0.767 365 P CB 0.162 31.832 31.700 -0.050 0.000 0.736 366 G N 2.847 111.679 108.800 0.054 0.000 2.313 366 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.215 366 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.215 366 G C 0.917 175.890 174.900 0.122 0.000 1.023 366 G CA 0.103 45.265 45.100 0.104 0.000 0.626 366 G HN 0.460 nan 8.290 nan 0.000 0.503 367 F N 1.559 121.465 119.950 -0.074 0.000 2.069 367 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 367 F C 2.491 178.257 175.800 -0.057 0.000 1.113 367 F CA 2.542 60.485 58.000 -0.095 0.000 1.214 367 F CB -0.268 38.621 39.000 -0.185 0.000 0.978 367 F HN 0.170 nan 8.300 nan 0.000 0.474 368 V N 0.122 120.084 119.914 0.080 0.000 3.636 368 V HA -0.084 4.036 4.120 -0.000 0.000 0.279 368 V C 0.945 177.009 176.094 -0.050 0.000 1.263 368 V CA 1.078 63.373 62.300 -0.009 0.000 1.182 368 V CB -0.822 31.042 31.823 0.068 0.000 0.955 368 V HN 0.265 nan 8.190 nan 0.000 0.443 369 D N -0.271 120.103 120.400 -0.043 0.000 2.271 369 D HA 0.118 4.758 4.640 -0.000 0.000 0.206 369 D C 0.935 177.171 176.300 -0.107 0.000 0.967 369 D CA 0.379 54.336 54.000 -0.072 0.000 0.867 369 D CB 0.154 40.911 40.800 -0.072 0.000 0.960 369 D HN 0.385 nan 8.370 nan 0.000 0.509 370 L N 1.071 122.208 121.223 -0.144 0.000 2.472 370 L HA 0.167 4.506 4.340 -0.000 0.000 0.260 370 L C 1.159 177.927 176.870 -0.171 0.000 1.209 370 L CA -0.476 54.261 54.840 -0.171 0.000 0.817 370 L CB 0.110 42.009 42.059 -0.267 0.000 1.106 370 L HN -0.064 nan 8.230 nan 0.000 0.479 371 T N -1.207 113.278 114.554 -0.116 0.000 2.918 371 T HA 0.132 4.482 4.350 -0.000 0.000 0.302 371 T C 0.973 175.598 174.700 -0.125 0.000 1.045 371 T CA -0.698 61.359 62.100 -0.073 0.000 1.114 371 T CB 1.085 69.962 68.868 0.016 0.000 0.965 371 T HN 0.528 nan 8.240 nan 0.000 0.540 372 L N 1.903 123.034 121.223 -0.155 0.000 1.997 372 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 372 L C 2.609 179.306 176.870 -0.288 0.000 1.074 372 L CA 2.052 56.736 54.840 -0.260 0.000 0.763 372 L CB -1.102 40.754 42.059 -0.338 0.000 0.890 372 L HN 0.832 nan 8.230 nan 0.000 0.434 373 H N -0.935 118.124 119.070 -0.019 0.000 2.421 373 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 373 H C 1.794 177.155 175.328 0.055 0.000 1.087 373 H CA 1.527 57.601 56.048 0.043 0.000 1.330 373 H CB -0.223 29.607 29.762 0.113 0.000 1.388 373 H HN 0.477 nan 8.280 nan 0.000 0.526 374 D N 0.695 121.149 120.400 0.090 0.000 2.183 374 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 374 D C 2.249 178.515 176.300 -0.058 0.000 0.969 374 D CA 0.522 54.549 54.000 0.044 0.000 0.842 374 D CB -0.013 40.775 40.800 -0.020 0.000 0.957 374 D HN 0.466 nan 8.370 nan 0.000 0.484 375 Q N 0.257 119.928 119.800 -0.216 0.000 2.020 375 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 375 Q C 2.396 178.415 176.000 0.032 0.000 0.982 375 Q CA 0.997 56.599 55.803 -0.335 0.000 0.838 375 Q CB -0.074 28.435 28.738 -0.383 0.000 0.899 375 Q HN 0.148 nan 8.270 nan 0.000 0.423 376 V N 0.530 120.425 119.914 -0.033 0.000 2.324 376 V HA -0.339 3.781 4.120 -0.000 0.000 0.250 376 V C 2.174 178.340 176.094 0.121 0.000 1.060 376 V CA 2.343 64.606 62.300 -0.061 0.000 1.042 376 V CB -0.857 30.728 31.823 -0.396 0.000 0.650 376 V HN 0.499 nan 8.190 nan 0.000 0.450 377 H N -0.415 118.702 119.070 0.079 0.000 2.293 377 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 377 H C 2.373 177.791 175.328 0.151 0.000 1.082 377 H CA 1.835 57.973 56.048 0.150 0.000 1.308 377 H CB 0.016 29.872 29.762 0.158 0.000 1.375 377 H HN 0.301 nan 8.280 nan 0.000 0.495 378 L N 0.368 121.687 121.223 0.159 0.000 1.997 378 L HA -0.275 4.065 4.340 -0.000 0.000 0.216 378 L C 2.799 179.817 176.870 0.246 0.000 1.074 378 L CA 1.320 56.250 54.840 0.150 0.000 0.763 378 L CB -0.561 41.630 42.059 0.219 0.000 0.890 378 L HN 0.361 nan 8.230 nan 0.000 0.434 379 L N -0.701 120.695 121.223 0.289 0.000 2.056 379 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 379 L C 1.724 178.797 176.870 0.339 0.000 1.078 379 L CA 0.553 55.557 54.840 0.274 0.000 0.749 379 L CB -0.387 41.799 42.059 0.212 0.000 0.901 379 L HN 0.279 nan 8.230 nan 0.000 0.433 383 W N 0.564 121.899 121.300 0.057 0.000 2.304 383 W HA -0.231 4.429 4.660 0.000 0.000 0.315 383 W C 1.181 177.710 176.519 0.018 0.000 1.233 383 W CA 1.776 59.146 57.345 0.041 0.000 1.261 383 W CB -1.141 28.350 29.460 0.052 0.000 1.150 383 W HN 0.322 nan 8.180 nan 0.000 0.494 384 L N 1.996 122.548 121.223 -1.118 0.000 2.093 384 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 384 L C 2.685 179.312 176.870 -0.405 0.000 1.085 384 L CA 2.114 56.370 54.840 -0.973 0.000 0.755 384 L CB -1.015 40.290 42.059 -1.256 0.000 0.904 384 L HN 0.030 nan 8.230 nan 0.000 0.435 385 E N -0.426 119.589 120.200 -0.309 0.000 2.085 385 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 385 E C 2.251 178.786 176.600 -0.108 0.000 0.994 385 E CA 1.760 58.063 56.400 -0.162 0.000 0.801 385 E CB -0.251 29.381 29.700 -0.113 0.000 0.743 385 E HN 0.546 nan 8.360 nan 0.000 0.453 386 I N 1.057 121.569 120.570 -0.097 0.000 2.252 386 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 386 I C 2.401 178.466 176.117 -0.087 0.000 1.102 386 I CA 0.866 62.102 61.300 -0.106 0.000 1.385 386 I CB -0.215 37.734 38.000 -0.085 0.000 1.064 386 I HN 0.100 nan 8.210 nan 0.000 0.414 387 L N -0.238 120.967 121.223 -0.030 0.000 2.083 387 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 387 L C 2.614 179.473 176.870 -0.018 0.000 1.083 387 L CA 1.440 56.286 54.840 0.011 0.000 0.752 387 L CB -0.403 41.710 42.059 0.091 0.000 0.899 387 L HN 0.312 nan 8.230 nan 0.000 0.433 388 M N -0.779 118.787 119.600 -0.056 0.000 2.123 388 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 388 M C 2.369 178.664 176.300 -0.009 0.000 1.069 388 M CA 1.667 56.929 55.300 -0.063 0.000 1.133 388 M CB -0.200 32.344 32.600 -0.093 0.000 1.356 388 M HN 0.175 nan 8.290 nan 0.000 0.415 389 I N 0.269 120.859 120.570 0.033 0.000 2.335 389 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 389 I C 2.195 178.516 176.117 0.339 0.000 1.129 389 I CA 1.481 62.894 61.300 0.188 0.000 1.402 389 I CB -0.379 37.719 38.000 0.164 0.000 1.069 389 I HN 0.334 nan 8.210 nan 0.000 0.424 390 G N 0.737 109.674 108.800 0.228 0.000 2.418 390 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 390 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 390 G C 1.545 176.546 174.900 0.170 0.000 1.158 390 G CA 0.704 45.977 45.100 0.288 0.000 0.771 390 G HN 0.361 nan 8.290 nan 0.000 0.545 391 L N 0.756 121.996 121.223 0.029 0.000 1.994 391 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 391 L C 2.932 179.732 176.870 -0.117 0.000 1.071 391 L CA 1.510 56.272 54.840 -0.130 0.000 0.745 391 L CB -0.688 41.202 42.059 -0.281 0.000 0.892 391 L HN 0.075 nan 8.230 nan 0.000 0.431 392 V N -0.465 119.416 119.914 -0.055 0.000 2.287 392 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 392 V C 2.217 178.357 176.094 0.078 0.000 1.053 392 V CA 2.278 64.534 62.300 -0.073 0.000 1.027 392 V CB -1.003 30.724 31.823 -0.159 0.000 0.646 392 V HN 0.796 nan 8.190 nan 0.000 0.447 393 W N 2.689 124.018 121.300 0.049 0.000 2.338 393 W HA -0.222 4.438 4.660 -0.000 0.000 0.304 393 W C 2.527 178.936 176.519 -0.183 0.000 1.212 393 W CA 2.226 59.518 57.345 -0.088 0.000 1.264 393 W CB -0.292 28.812 29.460 -0.593 0.000 1.142 393 W HN 0.321 nan 8.180 nan 0.000 0.512 394 R N 0.466 120.894 120.500 -0.120 0.000 2.307 394 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 394 R C 1.538 177.735 176.300 -0.172 0.000 1.000 394 R CA 1.345 57.309 56.100 -0.227 0.000 1.023 394 R CB -0.678 29.574 30.300 -0.080 0.000 0.908 394 R HN -0.050 nan 8.270 nan 0.000 0.473 395 S N 0.859 116.467 115.700 -0.152 0.000 2.524 395 S HA 0.154 4.624 4.470 -0.000 0.000 0.216 395 S C 1.732 176.284 174.600 -0.080 0.000 0.987 395 S CA 0.036 58.182 58.200 -0.089 0.000 0.909 395 S CB 0.022 63.118 63.200 -0.173 0.000 0.781 395 S HN 0.254 nan 8.310 nan 0.000 0.521 396 M N 1.208 120.697 119.600 -0.185 0.000 2.103 396 M HA -0.171 4.309 4.480 -0.000 0.000 0.255 396 M C 1.431 177.611 176.300 -0.201 0.000 1.074 396 M CA 1.469 56.652 55.300 -0.195 0.000 1.090 396 M CB -0.529 31.869 32.600 -0.337 0.000 1.325 396 M HN 0.106 nan 8.290 nan 0.000 0.403 397 E N -0.773 119.261 120.200 -0.277 0.000 2.368 397 E HA 0.020 4.370 4.350 -0.000 0.000 0.188 397 E C -0.342 175.901 176.600 -0.594 0.000 1.061 397 E CA 0.085 56.251 56.400 -0.391 0.000 0.933 397 E CB -0.618 28.816 29.700 -0.444 0.000 1.091 397 E HN 0.453 nan 8.360 nan 0.000 0.458 398 H N -0.224 118.781 119.070 -0.109 0.000 2.511 398 H HA 0.228 4.784 4.556 -0.000 0.000 0.228 398 H C -2.676 172.618 175.328 -0.058 0.000 1.424 398 H CA -2.288 53.715 56.048 -0.075 0.000 1.321 398 H CB 0.558 30.276 29.762 -0.073 0.000 1.720 398 H HN 0.198 nan 8.280 nan 0.000 0.512 399 P HA -0.072 nan 4.420 nan 0.000 0.257 399 P C 1.307 178.625 177.300 0.030 0.000 1.162 399 P CA 1.571 64.669 63.100 -0.003 0.000 0.762 399 P CB 0.388 32.074 31.700 -0.022 0.000 0.753 400 G N 2.249 111.071 108.800 0.038 0.000 2.217 400 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 400 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 400 G C 0.087 175.058 174.900 0.118 0.000 0.990 400 G CA 0.124 45.265 45.100 0.068 0.000 0.627 400 G HN 0.585 nan 8.290 nan 0.000 0.522 401 K N -0.599 119.863 120.400 0.104 0.000 2.443 401 K HA 0.785 5.105 4.320 -0.000 0.000 0.251 401 K C -0.612 176.002 176.600 0.024 0.000 0.972 401 K CA -0.873 55.490 56.287 0.127 0.000 0.833 401 K CB 1.921 34.485 32.500 0.107 0.000 1.317 401 K HN 0.089 nan 8.250 nan 0.000 0.441 402 L N 2.738 123.941 121.223 -0.033 0.000 2.313 402 L HA 0.399 4.739 4.340 -0.000 0.000 0.283 402 L C -0.576 176.158 176.870 -0.226 0.000 1.013 402 L CA -0.894 53.773 54.840 -0.288 0.000 0.816 402 L CB 1.336 42.973 42.059 -0.703 0.000 1.236 402 L HN 0.372 nan 8.230 nan 0.000 0.419 403 L N 3.284 124.337 121.223 -0.284 0.000 2.423 403 L HA 0.215 4.555 4.340 -0.000 0.000 0.249 403 L C 0.673 177.415 176.870 -0.212 0.000 1.276 403 L CA 0.507 55.202 54.840 -0.241 0.000 1.199 403 L CB -0.493 41.386 42.059 -0.300 0.000 1.407 403 L HN 0.423 nan 8.230 nan 0.000 0.410 404 F N 1.886 121.768 119.950 -0.112 0.000 2.161 404 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 404 F C 1.501 177.240 175.800 -0.102 0.000 1.089 404 F CA 1.236 59.182 58.000 -0.090 0.000 1.282 404 F CB -0.201 38.761 39.000 -0.064 0.000 1.010 404 F HN 0.525 nan 8.300 nan 0.000 0.485 405 A N -2.040 120.813 122.820 0.055 0.000 2.599 405 A HA 0.509 4.829 4.320 -0.000 0.000 0.290 405 A C -2.114 175.366 177.584 -0.174 0.000 1.101 405 A CA -1.042 50.933 52.037 -0.103 0.000 0.674 405 A CB 0.331 19.271 19.000 -0.100 0.000 1.277 405 A HN -0.174 nan 8.150 nan 0.000 0.419 406 P HA -0.113 nan 4.420 nan 0.000 0.215 406 P C 0.695 177.946 177.300 -0.081 0.000 1.153 406 P CA 1.774 64.710 63.100 -0.274 0.000 0.853 406 P CB -0.019 31.411 31.700 -0.450 0.000 0.788 407 N N -0.666 118.034 118.700 0.000 0.000 2.313 407 N HA 0.066 4.806 4.740 -0.000 0.000 0.207 407 N C -0.020 175.564 175.510 0.123 0.000 1.141 407 N CA 0.121 53.264 53.050 0.155 0.000 0.830 407 N CB -0.278 38.395 38.487 0.310 0.000 1.008 407 N HN 0.089 nan 8.380 nan 0.000 0.481 408 L N 0.442 121.713 121.223 0.081 0.000 2.435 408 L HA 0.413 4.753 4.340 -0.000 0.000 0.259 408 L C -1.417 175.540 176.870 0.145 0.000 1.563 408 L CA -0.351 54.568 54.840 0.132 0.000 0.789 408 L CB 0.647 42.767 42.059 0.102 0.000 0.989 408 L HN 0.108 nan 8.230 nan 0.000 0.522 409 L N 3.213 124.498 121.223 0.102 0.000 2.302 409 L HA 0.480 4.820 4.340 -0.000 0.000 0.285 409 L C -0.851 176.115 176.870 0.160 0.000 1.090 409 L CA -0.190 54.691 54.840 0.069 0.000 0.866 409 L CB 0.275 42.301 42.059 -0.054 0.000 1.244 409 L HN 0.426 nan 8.230 nan 0.000 0.435 410 L N 3.052 124.446 121.223 0.285 0.000 2.375 410 L HA 0.515 4.855 4.340 -0.000 0.000 0.268 410 L C -0.405 176.707 176.870 0.404 0.000 1.058 410 L CA -0.903 54.149 54.840 0.353 0.000 0.803 410 L CB 1.527 43.874 42.059 0.479 0.000 1.212 410 L HN 0.544 nan 8.230 nan 0.000 0.451 411 D N -1.187 119.395 120.400 0.303 0.000 2.467 411 D HA 0.272 4.912 4.640 -0.000 0.000 0.245 411 D C 0.761 177.038 176.300 -0.039 0.000 1.038 411 D CA -0.895 53.249 54.000 0.239 0.000 1.038 411 D CB 0.974 41.840 40.800 0.109 0.000 1.278 411 D HN 0.298 nan 8.370 nan 0.000 0.564 412 R N 0.075 120.516 120.500 -0.100 0.000 2.162 412 R HA -0.307 4.033 4.340 -0.000 0.000 0.245 412 R C 1.516 177.529 176.300 -0.478 0.000 1.129 412 R CA 2.244 58.080 56.100 -0.439 0.000 0.940 412 R CB -0.765 29.462 30.300 -0.122 0.000 0.875 412 R HN 0.649 nan 8.270 nan 0.000 0.437 413 N N 0.586 119.152 118.700 -0.224 0.000 2.069 413 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 413 N C 1.773 177.191 175.510 -0.153 0.000 1.031 413 N CA 2.006 54.963 53.050 -0.156 0.000 0.852 413 N CB -0.286 38.155 38.487 -0.077 0.000 1.018 413 N HN 0.380 nan 8.380 nan 0.000 0.423 414 Q N -0.764 118.964 119.800 -0.120 0.000 2.096 414 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 414 Q C 1.998 177.943 176.000 -0.091 0.000 0.982 414 Q CA 1.560 57.343 55.803 -0.034 0.000 0.850 414 Q CB -0.564 28.225 28.738 0.085 0.000 0.901 414 Q HN 0.532 nan 8.270 nan 0.000 0.422 415 G N 0.341 108.921 108.800 -0.367 0.000 2.501 415 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 415 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 415 G C 1.508 176.300 174.900 -0.179 0.000 1.114 415 G CA 1.235 46.104 45.100 -0.385 0.000 0.757 415 G HN 0.412 nan 8.290 nan 0.000 0.559 416 K N -0.372 119.919 120.400 -0.182 0.000 2.418 416 K HA 0.144 4.464 4.320 -0.000 0.000 0.195 416 K C 2.124 178.703 176.600 -0.035 0.000 1.035 416 K CA 1.000 57.230 56.287 -0.096 0.000 1.003 416 K CB -1.093 31.345 32.500 -0.103 0.000 0.793 416 K HN 0.387 nan 8.250 nan 0.000 0.494 417 C N 0.244 119.538 119.300 -0.010 0.000 2.419 417 C HA 0.107 4.567 4.460 -0.000 0.000 0.283 417 C C 1.141 176.156 174.990 0.040 0.000 1.373 417 C CA -0.126 58.907 59.018 0.026 0.000 1.781 417 C CB -0.671 27.107 27.740 0.062 0.000 1.886 417 C HN 0.437 nan 8.230 nan 0.000 0.520 418 V N 0.251 120.196 119.914 0.052 0.000 2.612 418 V HA 0.514 4.634 4.120 -0.000 0.000 0.301 418 V C 0.451 176.586 176.094 0.068 0.000 1.046 418 V CA -0.398 61.956 62.300 0.091 0.000 0.946 418 V CB 0.965 32.883 31.823 0.157 0.000 1.003 418 V HN 0.397 nan 8.190 nan 0.000 0.459 419 E N 2.329 122.584 120.200 0.091 0.000 2.918 419 E HA 0.267 4.617 4.350 -0.000 0.000 0.232 419 E C 1.294 177.771 176.600 -0.206 0.000 1.073 419 E CA 0.481 56.895 56.400 0.023 0.000 0.949 419 E CB -1.076 28.699 29.700 0.125 0.000 0.937 419 E HN 2.094 nan 8.360 nan 0.000 0.536 420 G N 2.592 111.278 108.800 -0.190 0.000 2.396 420 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.288 420 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.288 420 G C 0.793 175.453 174.900 -0.399 0.000 0.926 420 G CA 1.013 45.959 45.100 -0.258 0.000 1.211 420 G HN 1.421 nan 8.290 nan 0.000 0.496 421 M N -1.519 117.971 119.600 -0.184 0.000 2.382 421 M HA 0.288 4.768 4.480 -0.000 0.000 0.247 421 M C 2.013 178.397 176.300 0.139 0.000 1.104 421 M CA 0.545 55.866 55.300 0.035 0.000 1.030 421 M CB -0.031 32.784 32.600 0.358 0.000 1.424 421 M HN 0.086 nan 8.290 nan 0.000 0.486 422 V N 0.452 120.382 119.914 0.027 0.000 2.250 422 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 422 V C 2.466 178.614 176.094 0.089 0.000 1.060 422 V CA 2.177 64.487 62.300 0.017 0.000 1.030 422 V CB -1.375 30.424 31.823 -0.041 0.000 0.643 422 V HN 0.479 nan 8.190 nan 0.000 0.445 423 E N 0.819 121.044 120.200 0.042 0.000 2.065 423 E HA -0.215 4.135 4.350 -0.000 0.000 0.201 423 E C 2.258 178.906 176.600 0.080 0.000 1.016 423 E CA 2.141 58.567 56.400 0.044 0.000 0.818 423 E CB -0.489 29.215 29.700 0.007 0.000 0.749 423 E HN 0.686 nan 8.360 nan 0.000 0.453 424 I N -0.209 120.421 120.570 0.101 0.000 2.286 424 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 424 I C 2.489 178.683 176.117 0.129 0.000 1.104 424 I CA 0.791 62.153 61.300 0.104 0.000 1.397 424 I CB -0.552 37.515 38.000 0.111 0.000 1.072 424 I HN -0.091 nan 8.210 nan 0.000 0.417 425 F N 2.647 122.623 119.950 0.042 0.000 2.091 425 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 425 F C 2.284 178.086 175.800 0.002 0.000 1.103 425 F CA 1.972 59.998 58.000 0.044 0.000 1.228 425 F CB -0.352 38.691 39.000 0.070 0.000 0.984 425 F HN 0.111 nan 8.300 nan 0.000 0.477 426 D N -0.185 120.392 120.400 0.294 0.000 2.097 426 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 426 D C 2.471 178.800 176.300 0.049 0.000 0.989 426 D CA 1.689 55.780 54.000 0.152 0.000 0.827 426 D CB -0.476 40.379 40.800 0.092 0.000 0.966 426 D HN 0.324 nan 8.370 nan 0.000 0.456 427 M N 0.201 119.820 119.600 0.032 0.000 2.073 427 M HA -0.189 4.291 4.480 -0.000 0.000 0.258 427 M C 2.435 178.690 176.300 -0.075 0.000 1.070 427 M CA 1.235 56.522 55.300 -0.023 0.000 1.103 427 M CB -0.345 32.263 32.600 0.014 0.000 1.321 427 M HN -0.000 nan 8.290 nan 0.000 0.405 428 L N -0.127 121.043 121.223 -0.088 0.000 2.043 428 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 428 L C 2.383 179.139 176.870 -0.188 0.000 1.075 428 L CA 1.288 56.023 54.840 -0.175 0.000 0.752 428 L CB -0.678 41.227 42.059 -0.257 0.000 0.891 428 L HN 0.351 nan 8.230 nan 0.000 0.432 429 L N -0.709 120.440 121.223 -0.124 0.000 2.012 429 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 429 L C 2.847 179.658 176.870 -0.097 0.000 1.073 429 L CA 1.345 56.133 54.840 -0.086 0.000 0.748 429 L CB -0.626 41.450 42.059 0.028 0.000 0.891 429 L HN 0.287 nan 8.230 nan 0.000 0.431 430 A N -0.647 122.118 122.820 -0.091 0.000 1.902 430 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 430 A C 2.310 179.798 177.584 -0.161 0.000 1.181 430 A CA 2.269 54.242 52.037 -0.107 0.000 0.623 430 A CB -0.895 18.042 19.000 -0.105 0.000 0.818 430 A HN 0.429 nan 8.150 nan 0.000 0.443 431 T N 0.953 115.378 114.554 -0.215 0.000 2.652 431 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 431 T C 2.284 176.713 174.700 -0.452 0.000 1.039 431 T CA 2.082 63.971 62.100 -0.351 0.000 1.153 431 T CB -0.589 68.050 68.868 -0.382 0.000 0.863 431 T HN 0.751 nan 8.240 nan 0.000 0.428 432 S N 1.377 116.875 115.700 -0.337 0.000 2.399 432 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 432 S C 2.260 176.803 174.600 -0.096 0.000 1.022 432 S CA 1.108 59.168 58.200 -0.233 0.000 0.983 432 S CB -0.662 62.456 63.200 -0.137 0.000 0.803 432 S HN 0.350 nan 8.310 nan 0.000 0.480 433 S N 2.192 117.829 115.700 -0.106 0.000 2.370 433 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 433 S C 2.080 176.674 174.600 -0.010 0.000 1.033 433 S CA 1.571 59.740 58.200 -0.051 0.000 1.011 433 S CB -0.384 62.783 63.200 -0.054 0.000 0.852 433 S HN 0.717 nan 8.310 nan 0.000 0.457 434 R N -0.459 120.024 120.500 -0.028 0.000 2.115 434 R HA 0.020 4.359 4.340 -0.000 0.000 0.226 434 R C 1.784 178.206 176.300 0.203 0.000 1.100 434 R CA 1.426 57.558 56.100 0.053 0.000 0.980 434 R CB -0.578 29.733 30.300 0.018 0.000 0.875 434 R HN 0.339 nan 8.270 nan 0.000 0.445 435 F N 1.190 121.151 119.950 0.018 0.000 2.134 435 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 435 F C 2.428 178.227 175.800 -0.002 0.000 1.097 435 F CA 1.113 59.138 58.000 0.041 0.000 1.264 435 F CB -0.791 38.249 39.000 0.067 0.000 1.001 435 F HN 0.091 nan 8.300 nan 0.000 0.479 436 R N -0.186 120.408 120.500 0.157 0.000 2.070 436 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 436 R C 2.298 178.619 176.300 0.035 0.000 1.138 436 R CA 1.693 57.812 56.100 0.031 0.000 0.936 436 R CB -0.366 29.924 30.300 -0.017 0.000 0.839 436 R HN 0.164 nan 8.270 nan 0.000 0.429 437 M N 0.091 119.717 119.600 0.044 0.000 2.110 437 M HA -0.286 4.194 4.480 -0.000 0.000 0.257 437 M C 2.284 178.613 176.300 0.049 0.000 1.071 437 M CA 2.127 57.448 55.300 0.035 0.000 1.096 437 M CB -0.274 32.346 32.600 0.034 0.000 1.300 437 M HN 0.201 nan 8.290 nan 0.000 0.411 438 M N -0.469 119.181 119.600 0.084 0.000 2.632 438 M HA -0.055 4.425 4.480 -0.000 0.000 0.256 438 M C 0.402 176.729 176.300 0.046 0.000 1.080 438 M CA 0.342 55.685 55.300 0.071 0.000 1.084 438 M CB -0.633 32.028 32.600 0.103 0.000 1.439 438 M HN 0.372 nan 8.290 nan 0.000 0.509 439 N N 1.842 120.565 118.700 0.038 0.000 2.756 439 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 439 N C -0.721 174.805 175.510 0.028 0.000 1.062 439 N CA 0.182 53.241 53.050 0.015 0.000 0.696 439 N CB -1.059 37.431 38.487 0.005 0.000 0.946 439 N HN 0.291 nan 8.380 nan 0.000 0.548 440 L N 0.759 122.003 121.223 0.034 0.000 2.573 440 L HA -0.004 4.336 4.340 -0.000 0.000 0.290 440 L C 0.462 177.432 176.870 0.167 0.000 1.247 440 L CA 1.146 55.999 54.840 0.021 0.000 0.876 440 L CB 0.480 42.423 42.059 -0.194 0.000 1.123 440 L HN 0.183 nan 8.230 nan 0.000 0.505 441 Q N 3.446 123.332 119.800 0.142 0.000 2.337 441 Q HA 0.301 4.641 4.340 -0.000 0.000 0.266 441 Q C 0.999 177.072 176.000 0.120 0.000 1.023 441 Q CA 0.108 56.027 55.803 0.193 0.000 0.829 441 Q CB 1.635 30.423 28.738 0.083 0.000 1.306 441 Q HN 0.931 nan 8.270 nan 0.000 0.449 442 G N 2.712 111.639 108.800 0.211 0.000 2.732 442 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.222 442 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.222 442 G C 0.888 175.716 174.900 -0.119 0.000 1.203 442 G CA 1.497 46.525 45.100 -0.120 0.000 0.780 442 G HN 0.598 nan 8.290 nan 0.000 0.621 443 E N 0.650 120.839 120.200 -0.019 0.000 2.209 443 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 443 E C 2.412 178.986 176.600 -0.043 0.000 0.993 443 E CA 1.350 57.739 56.400 -0.018 0.000 0.819 443 E CB -0.129 29.580 29.700 0.015 0.000 0.745 443 E HN 0.728 nan 8.360 nan 0.000 0.477 444 E N -0.666 119.503 120.200 -0.052 0.000 2.122 444 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 444 E C 1.667 178.197 176.600 -0.117 0.000 0.977 444 E CA 0.327 56.688 56.400 -0.065 0.000 0.820 444 E CB -0.171 29.497 29.700 -0.053 0.000 0.770 444 E HN 0.247 nan 8.360 nan 0.000 0.462 445 F N 1.594 121.307 119.950 -0.395 0.000 2.126 445 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 445 F C 2.011 177.577 175.800 -0.389 0.000 1.096 445 F CA 1.095 58.766 58.000 -0.548 0.000 1.255 445 F CB -0.272 38.022 39.000 -1.177 0.000 0.997 445 F HN -0.217 nan 8.300 nan 0.000 0.479 446 V N -0.949 118.712 119.914 -0.422 0.000 2.667 446 V HA -0.270 3.850 4.120 -0.000 0.000 0.252 446 V C 2.570 178.529 176.094 -0.225 0.000 1.065 446 V CA 1.621 63.684 62.300 -0.394 0.000 1.083 446 V CB -0.716 31.015 31.823 -0.154 0.000 0.692 446 V HN 0.614 nan 8.190 nan 0.000 0.468 447 C N -0.588 118.611 119.300 -0.168 0.000 2.476 447 C HA -0.047 4.413 4.460 -0.000 0.000 0.278 447 C C 2.571 177.498 174.990 -0.105 0.000 1.274 447 C CA 0.600 59.560 59.018 -0.097 0.000 1.713 447 C CB -0.832 26.867 27.740 -0.068 0.000 2.039 447 C HN 0.500 nan 8.230 nan 0.000 0.484 448 L N 0.422 121.556 121.223 -0.148 0.000 2.083 448 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 448 L C 2.656 179.439 176.870 -0.146 0.000 1.083 448 L CA 1.540 56.308 54.840 -0.121 0.000 0.752 448 L CB -0.734 41.259 42.059 -0.111 0.000 0.899 448 L HN 0.427 nan 8.230 nan 0.000 0.433 449 K N -0.260 119.967 120.400 -0.287 0.000 2.057 449 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 449 K C 2.287 178.930 176.600 0.071 0.000 1.050 449 K CA 1.549 57.709 56.287 -0.212 0.000 0.935 449 K CB -0.028 32.199 32.500 -0.455 0.000 0.715 449 K HN 0.199 nan 8.250 nan 0.000 0.439 450 S N 1.495 117.256 115.700 0.101 0.000 2.383 450 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 450 S C 1.981 176.595 174.600 0.024 0.000 1.030 450 S CA 1.102 59.353 58.200 0.084 0.000 1.002 450 S CB -0.254 62.940 63.200 -0.010 0.000 0.829 450 S HN 0.213 nan 8.310 nan 0.000 0.467 451 I N 1.342 121.910 120.570 -0.002 0.000 2.179 451 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 451 I C 2.093 178.213 176.117 0.004 0.000 1.088 451 I CA 1.235 62.532 61.300 -0.006 0.000 1.357 451 I CB -0.375 37.615 38.000 -0.017 0.000 1.051 451 I HN 0.249 nan 8.210 nan 0.000 0.409 452 I N 0.011 120.584 120.570 0.006 0.000 2.208 452 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 452 I C 2.505 178.644 176.117 0.037 0.000 1.097 452 I CA 1.118 62.423 61.300 0.008 0.000 1.363 452 I CB -0.306 37.691 38.000 -0.005 0.000 1.051 452 I HN 0.265 nan 8.210 nan 0.000 0.413 453 L N 0.955 122.230 121.223 0.086 0.000 1.989 453 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 453 L C 2.271 179.184 176.870 0.073 0.000 1.071 453 L CA 1.966 56.865 54.840 0.098 0.000 0.749 453 L CB -0.652 41.443 42.059 0.060 0.000 0.890 453 L HN 0.134 nan 8.230 nan 0.000 0.431 454 L N -0.489 120.761 121.223 0.046 0.000 2.201 454 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 454 L C 2.345 179.217 176.870 0.004 0.000 1.105 454 L CA 1.525 56.386 54.840 0.035 0.000 0.775 454 L CB -0.647 41.418 42.059 0.010 0.000 0.913 454 L HN 0.546 nan 8.230 nan 0.000 0.440 455 N N -0.662 118.035 118.700 -0.006 0.000 2.409 455 N HA -0.079 4.661 4.740 -0.000 0.000 0.174 455 N C 1.737 177.195 175.510 -0.086 0.000 1.037 455 N CA 0.524 53.553 53.050 -0.035 0.000 0.898 455 N CB 0.376 38.843 38.487 -0.034 0.000 1.010 455 N HN 0.124 nan 8.380 nan 0.000 0.445 456 S N -0.431 115.231 115.700 -0.064 0.000 2.419 456 S HA -0.028 4.442 4.470 -0.000 0.000 0.233 456 S C 1.583 176.124 174.600 -0.099 0.000 1.016 456 S CA 1.169 59.319 58.200 -0.084 0.000 0.974 456 S CB -0.073 63.102 63.200 -0.041 0.000 0.786 456 S HN 0.546 nan 8.310 nan 0.000 0.492 457 G N -0.083 108.650 108.800 -0.112 0.000 3.159 457 G HA2 0.113 4.073 3.960 -0.000 0.000 0.232 457 G HA3 0.113 4.073 3.960 -0.000 0.000 0.232 457 G C 0.980 175.736 174.900 -0.240 0.000 1.116 457 G CA -0.102 44.854 45.100 -0.239 0.000 0.767 457 G HN 0.339 nan 8.290 nan 0.000 0.547 458 V N 0.329 120.180 119.914 -0.104 0.000 2.944 458 V HA -0.041 4.079 4.120 -0.000 0.000 0.265 458 V C 0.858 177.081 176.094 0.215 0.000 1.125 458 V CA 0.985 63.287 62.300 0.002 0.000 1.145 458 V CB -0.744 31.100 31.823 0.035 0.000 0.725 458 V HN 0.276 nan 8.190 nan 0.000 0.510 471 E N 0.630 120.834 120.200 0.005 0.000 2.057 471 E HA 0.195 4.545 4.350 -0.000 0.000 0.190 471 E C 2.510 179.105 176.600 -0.008 0.000 0.969 471 E CA 2.430 58.837 56.400 0.012 0.000 0.812 471 E CB -1.075 28.620 29.700 -0.009 0.000 0.777 471 E HN 1.012 nan 8.360 nan 0.000 0.455 472 K N 1.631 121.998 120.400 -0.054 0.000 2.034 472 K HA -0.273 4.047 4.320 -0.000 0.000 0.214 472 K C 2.046 178.523 176.600 -0.205 0.000 1.051 472 K CA 2.094 58.284 56.287 -0.161 0.000 0.931 472 K CB -1.399 31.043 32.500 -0.096 0.000 0.715 472 K HN 0.457 nan 8.250 nan 0.000 0.446 473 D N -0.901 119.479 120.400 -0.034 0.000 2.182 473 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 473 D C 1.879 178.219 176.300 0.067 0.000 0.986 473 D CA 1.670 55.700 54.000 0.049 0.000 0.847 473 D CB -0.455 40.386 40.800 0.068 0.000 0.942 473 D HN 0.775 nan 8.370 nan 0.000 0.467 474 H N 0.728 119.775 119.070 -0.039 0.000 2.293 474 H HA -0.009 4.547 4.556 0.000 0.000 0.300 474 H C 2.133 177.443 175.328 -0.030 0.000 1.082 474 H CA 1.360 57.391 56.048 -0.029 0.000 1.308 474 H CB -0.409 29.329 29.762 -0.040 0.000 1.375 474 H HN 0.074 nan 8.280 nan 0.000 0.495 475 I N -0.095 120.369 120.570 -0.175 0.000 2.264 475 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 475 I C 2.081 178.132 176.117 -0.110 0.000 1.111 475 I CA 1.327 62.490 61.300 -0.228 0.000 1.382 475 I CB -0.483 37.408 38.000 -0.181 0.000 1.060 475 I HN 0.391 nan 8.210 nan 0.000 0.418 476 H N 1.557 120.591 119.070 -0.060 0.000 2.456 476 H HA -0.039 4.517 4.556 0.000 0.000 0.296 476 H C 2.198 177.494 175.328 -0.054 0.000 1.079 476 H CA 1.020 57.045 56.048 -0.038 0.000 1.322 476 H CB -0.144 29.616 29.762 -0.004 0.000 1.388 476 H HN 0.398 nan 8.280 nan 0.000 0.538 477 R N -0.232 120.290 120.500 0.036 0.000 2.210 477 R HA 0.056 4.396 4.340 -0.000 0.000 0.203 477 R C 2.101 178.366 176.300 -0.059 0.000 1.010 477 R CA 0.619 56.717 56.100 -0.004 0.000 1.008 477 R CB 0.002 30.307 30.300 0.008 0.000 0.923 477 R HN 0.118 nan 8.270 nan 0.000 0.469 478 V N 1.821 121.650 119.914 -0.141 0.000 2.453 478 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 478 V C 2.390 178.443 176.094 -0.068 0.000 1.048 478 V CA 1.320 63.534 62.300 -0.143 0.000 1.049 478 V CB -0.422 31.259 31.823 -0.237 0.000 0.672 478 V HN 0.191 nan 8.190 nan 0.000 0.457 479 L N -0.068 121.134 121.223 -0.036 0.000 2.017 479 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 479 L C 2.433 179.301 176.870 -0.004 0.000 1.073 479 L CA 1.672 56.511 54.840 -0.001 0.000 0.745 479 L CB -0.675 41.415 42.059 0.052 0.000 0.894 479 L HN 0.345 nan 8.230 nan 0.000 0.432 480 D N -0.154 120.246 120.400 0.000 0.000 2.144 480 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 480 D C 2.074 178.370 176.300 -0.006 0.000 0.984 480 D CA 1.155 55.153 54.000 -0.003 0.000 0.834 480 D CB -0.015 40.785 40.800 -0.000 0.000 0.955 480 D HN 0.205 nan 8.370 nan 0.000 0.465 481 K N 0.600 120.990 120.400 -0.017 0.000 2.057 481 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 481 K C 2.124 178.711 176.600 -0.020 0.000 1.049 481 K CA 0.748 57.023 56.287 -0.020 0.000 0.931 481 K CB -0.071 32.411 32.500 -0.031 0.000 0.714 481 K HN 0.090 nan 8.250 nan 0.000 0.440 482 I N 0.399 120.955 120.570 -0.024 0.000 2.394 482 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 482 I C 2.003 178.115 176.117 -0.007 0.000 1.136 482 I CA 1.155 62.442 61.300 -0.022 0.000 1.425 482 I CB -0.596 37.388 38.000 -0.027 0.000 1.079 482 I HN 0.206 nan 8.210 nan 0.000 0.425 483 T N 0.559 115.113 114.554 0.000 0.000 2.652 483 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 483 T C 1.513 176.229 174.700 0.027 0.000 1.039 483 T CA 1.793 63.901 62.100 0.014 0.000 1.153 483 T CB -0.357 68.520 68.868 0.015 0.000 0.863 483 T HN 0.329 nan 8.240 nan 0.000 0.428 484 D N 1.156 121.571 120.400 0.025 0.000 2.126 484 D HA -0.120 4.520 4.640 -0.000 0.000 0.190 484 D C 2.349 178.682 176.300 0.055 0.000 1.001 484 D CA 1.800 55.824 54.000 0.040 0.000 0.841 484 D CB -0.906 39.908 40.800 0.023 0.000 0.949 484 D HN 0.394 nan 8.370 nan 0.000 0.446 485 T N 1.179 115.745 114.554 0.020 0.000 2.720 485 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 485 T C 1.944 176.680 174.700 0.061 0.000 1.037 485 T CA 0.476 62.586 62.100 0.016 0.000 1.144 485 T CB -0.329 68.522 68.868 -0.030 0.000 0.864 485 T HN -0.009 nan 8.240 nan 0.000 0.444 486 L N 0.812 122.056 121.223 0.035 0.000 2.017 486 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 486 L C 2.274 179.171 176.870 0.045 0.000 1.073 486 L CA 1.340 56.199 54.840 0.031 0.000 0.745 486 L CB -0.978 41.090 42.059 0.013 0.000 0.894 486 L HN 0.226 nan 8.230 nan 0.000 0.432 487 I N -1.100 119.501 120.570 0.052 0.000 2.315 487 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 487 I C 2.528 178.667 176.117 0.036 0.000 1.117 487 I CA 1.194 62.513 61.300 0.032 0.000 1.404 487 I CB -1.331 36.693 38.000 0.041 0.000 1.071 487 I HN 0.458 nan 8.210 nan 0.000 0.419 488 H N 1.534 120.597 119.070 -0.012 0.000 2.352 488 H HA -0.160 4.396 4.556 0.000 0.000 0.299 488 H C 2.255 177.575 175.328 -0.014 0.000 1.097 488 H CA 1.602 57.643 56.048 -0.012 0.000 1.311 488 H CB -0.066 29.691 29.762 -0.007 0.000 1.377 488 H HN 0.258 nan 8.280 nan 0.000 0.504 489 L N -0.167 121.145 121.223 0.147 0.000 2.141 489 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 489 L C 2.966 179.820 176.870 -0.026 0.000 1.094 489 L CA 0.929 55.815 54.840 0.077 0.000 0.763 489 L CB -0.235 41.870 42.059 0.075 0.000 0.908 489 L HN 0.275 nan 8.230 nan 0.000 0.437 490 M N -1.309 118.268 119.600 -0.038 0.000 2.193 490 M HA -0.095 4.385 4.480 -0.000 0.000 0.265 490 M C 2.495 178.744 176.300 -0.085 0.000 1.071 490 M CA 1.483 56.751 55.300 -0.053 0.000 1.140 490 M CB -0.317 32.254 32.600 -0.049 0.000 1.369 490 M HN 0.300 nan 8.290 nan 0.000 0.423 491 A N 0.327 123.075 122.820 -0.120 0.000 1.845 491 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 491 A C 2.144 179.637 177.584 -0.152 0.000 1.195 491 A CA 2.182 54.137 52.037 -0.138 0.000 0.616 491 A CB -0.959 17.943 19.000 -0.163 0.000 0.832 491 A HN 0.312 nan 8.150 nan 0.000 0.443 492 K N -0.400 119.858 120.400 -0.237 0.000 2.286 492 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 492 K C 1.874 178.416 176.600 -0.098 0.000 1.045 492 K CA 1.467 57.639 56.287 -0.192 0.000 0.935 492 K CB -0.908 31.436 32.500 -0.259 0.000 0.737 492 K HN 0.771 nan 8.250 nan 0.000 0.460 493 A N -1.427 121.346 122.820 -0.078 0.000 2.251 493 A HA 0.432 4.752 4.320 -0.000 0.000 0.209 493 A C 1.708 179.265 177.584 -0.044 0.000 1.187 493 A CA 0.963 52.973 52.037 -0.045 0.000 0.823 493 A CB -0.419 18.563 19.000 -0.031 0.000 0.846 493 A HN 1.085 nan 8.150 nan 0.000 0.486 494 G N -1.320 107.445 108.800 -0.057 0.000 2.176 494 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.232 494 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.232 494 G C 0.162 175.032 174.900 -0.050 0.000 0.986 494 G CA 0.052 45.122 45.100 -0.050 0.000 0.643 494 G HN 0.334 nan 8.290 nan 0.000 0.522 495 L N 1.936 123.125 121.223 -0.057 0.000 2.499 495 L HA 0.269 4.609 4.340 -0.000 0.000 0.281 495 L C 1.813 178.641 176.870 -0.069 0.000 1.234 495 L CA 1.097 55.902 54.840 -0.059 0.000 0.839 495 L CB 0.133 42.153 42.059 -0.064 0.000 1.104 495 L HN 0.531 nan 8.230 nan 0.000 0.500 496 T N -0.705 113.812 114.554 -0.062 0.000 2.813 496 T HA 0.195 4.545 4.350 -0.000 0.000 0.297 496 T C 1.435 176.070 174.700 -0.107 0.000 1.036 496 T CA -0.708 61.354 62.100 -0.064 0.000 1.044 496 T CB 0.958 69.801 68.868 -0.041 0.000 0.993 496 T HN 0.476 nan 8.240 nan 0.000 0.535 497 L N 0.452 121.609 121.223 -0.110 0.000 2.042 497 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 497 L C 3.215 179.933 176.870 -0.254 0.000 1.076 497 L CA 1.856 56.576 54.840 -0.201 0.000 0.749 497 L CB -0.593 41.415 42.059 -0.085 0.000 0.893 497 L HN 0.883 nan 8.230 nan 0.000 0.432 498 Q N -0.067 119.690 119.800 -0.072 0.000 2.050 498 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 498 Q C 2.192 178.168 176.000 -0.040 0.000 0.980 498 Q CA 1.803 57.607 55.803 0.001 0.000 0.840 498 Q CB -0.024 28.729 28.738 0.026 0.000 0.898 498 Q HN 0.531 nan 8.270 nan 0.000 0.424 499 Q N -0.136 119.629 119.800 -0.058 0.000 2.170 499 Q HA -0.225 4.115 4.340 -0.000 0.000 0.203 499 Q C 2.157 178.112 176.000 -0.076 0.000 0.976 499 Q CA 1.520 57.295 55.803 -0.047 0.000 0.858 499 Q CB -0.035 28.678 28.738 -0.041 0.000 0.907 499 Q HN 0.490 nan 8.270 nan 0.000 0.433 500 Q N -0.248 119.454 119.800 -0.163 0.000 2.014 500 Q HA -0.209 4.131 4.340 -0.000 0.000 0.207 500 Q C 2.039 177.957 176.000 -0.136 0.000 0.993 500 Q CA 1.582 57.265 55.803 -0.201 0.000 0.850 500 Q CB -0.133 28.393 28.738 -0.353 0.000 0.916 500 Q HN 0.565 nan 8.270 nan 0.000 0.417 501 H N 0.416 119.487 119.070 0.001 0.000 2.421 501 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 501 H C 2.057 177.387 175.328 0.004 0.000 1.087 501 H CA 1.368 57.417 56.048 0.002 0.000 1.330 501 H CB -0.085 29.677 29.762 0.001 0.000 1.388 501 H HN 0.450 nan 8.280 nan 0.000 0.526 502 Q N 0.502 120.361 119.800 0.098 0.000 2.083 502 Q HA -0.078 4.262 4.340 -0.000 0.000 0.198 502 Q C 2.449 178.477 176.000 0.048 0.000 0.969 502 Q CA 0.651 56.493 55.803 0.065 0.000 0.838 502 Q CB -0.003 28.761 28.738 0.042 0.000 0.900 502 Q HN 0.339 nan 8.270 nan 0.000 0.436 503 R N 0.864 121.382 120.500 0.030 0.000 2.066 503 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 503 R C 2.355 178.676 176.300 0.035 0.000 1.131 503 R CA 0.872 56.987 56.100 0.026 0.000 0.955 503 R CB -0.263 30.042 30.300 0.008 0.000 0.851 503 R HN 0.205 nan 8.270 nan 0.000 0.432 504 L N 0.750 121.997 121.223 0.039 0.000 2.013 504 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 504 L C 2.255 179.152 176.870 0.045 0.000 1.073 504 L CA 2.381 57.248 54.840 0.045 0.000 0.753 504 L CB -0.671 41.429 42.059 0.068 0.000 0.890 504 L HN 0.257 nan 8.230 nan 0.000 0.432 505 A N -1.241 121.611 122.820 0.052 0.000 1.930 505 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 505 A C 2.136 179.744 177.584 0.041 0.000 1.175 505 A CA 1.685 53.745 52.037 0.039 0.000 0.627 505 A CB -0.570 18.453 19.000 0.038 0.000 0.815 505 A HN 0.693 nan 8.150 nan 0.000 0.443 506 Q N -0.206 119.624 119.800 0.050 0.000 2.124 506 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 506 Q C 1.993 178.043 176.000 0.084 0.000 0.977 506 Q CA 1.432 57.274 55.803 0.065 0.000 0.850 506 Q CB -0.368 28.411 28.738 0.068 0.000 0.901 506 Q HN 0.673 nan 8.270 nan 0.000 0.429 507 L N 0.152 121.418 121.223 0.073 0.000 1.988 507 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 507 L C 2.293 179.208 176.870 0.074 0.000 1.071 507 L CA 1.049 55.941 54.840 0.086 0.000 0.744 507 L CB -0.578 41.508 42.059 0.045 0.000 0.893 507 L HN 0.250 nan 8.230 nan 0.000 0.433 508 L N -0.316 120.930 121.223 0.039 0.000 2.129 508 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 508 L C 2.525 179.393 176.870 -0.002 0.000 1.087 508 L CA 1.161 56.011 54.840 0.017 0.000 0.757 508 L CB -0.661 41.401 42.059 0.004 0.000 0.896 508 L HN 0.321 nan 8.230 nan 0.000 0.434 509 L N -0.483 120.737 121.223 -0.005 0.000 2.191 509 L HA -0.200 4.139 4.340 -0.000 0.000 0.212 509 L C 2.431 179.241 176.870 -0.100 0.000 1.103 509 L CA 1.132 55.933 54.840 -0.063 0.000 0.769 509 L CB -0.291 41.746 42.059 -0.037 0.000 0.908 509 L HN 0.259 nan 8.230 nan 0.000 0.438 510 I N -0.379 120.216 120.570 0.043 0.000 2.546 510 I HA -0.257 3.913 4.170 -0.000 0.000 0.255 510 I C 2.235 178.396 176.117 0.073 0.000 1.163 510 I CA 0.834 62.216 61.300 0.137 0.000 1.457 510 I CB -0.010 38.155 38.000 0.275 0.000 1.092 510 I HN 0.202 nan 8.210 nan 0.000 0.434 511 L N -0.785 120.459 121.223 0.036 0.000 2.131 511 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 511 L C 2.614 179.464 176.870 -0.034 0.000 1.092 511 L CA 0.887 55.736 54.840 0.015 0.000 0.759 511 L CB -0.814 41.246 42.059 0.003 0.000 0.903 511 L HN 0.144 nan 8.230 nan 0.000 0.435 512 S N -1.078 114.552 115.700 -0.116 0.000 2.374 512 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 512 S C 1.967 176.495 174.600 -0.119 0.000 1.037 512 S CA 1.200 59.300 58.200 -0.168 0.000 1.024 512 S CB -0.287 62.729 63.200 -0.308 0.000 0.861 512 S HN 0.481 nan 8.310 nan 0.000 0.456 513 H N 0.428 119.509 119.070 0.019 0.000 2.363 513 H HA 0.120 4.676 4.556 -0.000 0.000 0.301 513 H C 2.215 177.571 175.328 0.046 0.000 1.074 513 H CA 0.980 57.047 56.048 0.030 0.000 1.354 513 H CB -0.570 29.183 29.762 -0.013 0.000 1.397 513 H HN 0.378 nan 8.280 nan 0.000 0.516 514 I N 0.662 121.307 120.570 0.125 0.000 2.127 514 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 514 I C 2.827 178.957 176.117 0.022 0.000 1.075 514 I CA 1.275 62.604 61.300 0.049 0.000 1.334 514 I CB -0.144 37.880 38.000 0.040 0.000 1.040 514 I HN 0.076 nan 8.210 nan 0.000 0.405 515 R N 0.451 120.960 120.500 0.016 0.000 2.113 515 R HA -0.292 4.048 4.340 -0.000 0.000 0.244 515 R C 2.342 178.647 176.300 0.009 0.000 1.142 515 R CA 2.111 58.206 56.100 -0.009 0.000 0.953 515 R CB -0.819 29.478 30.300 -0.006 0.000 0.860 515 R HN 0.434 nan 8.270 nan 0.000 0.438 516 H N -0.528 118.534 119.070 -0.013 0.000 2.290 516 H HA -0.099 4.457 4.556 0.000 0.000 0.298 516 H C 1.894 177.215 175.328 -0.012 0.000 1.087 516 H CA 2.707 58.758 56.048 0.004 0.000 1.291 516 H CB -0.154 29.642 29.762 0.057 0.000 1.369 516 H HN 0.214 nan 8.280 nan 0.000 0.492 517 M N -0.836 118.778 119.600 0.023 0.000 2.108 517 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 517 M C 2.673 178.898 176.300 -0.124 0.000 1.066 517 M CA 1.819 57.084 55.300 -0.058 0.000 1.107 517 M CB -0.235 32.354 32.600 -0.019 0.000 1.356 517 M HN 0.366 nan 8.290 nan 0.000 0.406 518 S N 0.654 116.271 115.700 -0.138 0.000 2.368 518 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 518 S C 1.707 176.178 174.600 -0.215 0.000 1.030 518 S CA 1.490 59.565 58.200 -0.208 0.000 0.999 518 S CB -0.358 62.695 63.200 -0.246 0.000 0.844 518 S HN 0.443 nan 8.310 nan 0.000 0.459 519 N N 1.527 120.113 118.700 -0.191 0.000 2.120 519 N HA -0.026 4.714 4.740 -0.000 0.000 0.188 519 N C 1.622 177.014 175.510 -0.196 0.000 1.024 519 N CA 1.060 53.999 53.050 -0.185 0.000 0.852 519 N CB -0.362 38.025 38.487 -0.167 0.000 1.003 519 N HN 0.332 nan 8.380 nan 0.000 0.424 520 K N 0.606 120.861 120.400 -0.241 0.000 2.097 520 K HA 0.026 4.346 4.320 -0.000 0.000 0.206 520 K C 1.985 178.536 176.600 -0.082 0.000 1.049 520 K CA 0.855 57.039 56.287 -0.171 0.000 0.933 520 K CB -0.989 31.397 32.500 -0.190 0.000 0.717 520 K HN 0.267 nan 8.250 nan 0.000 0.442 521 G N 0.374 109.117 108.800 -0.096 0.000 2.421 521 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 521 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 521 G C 1.568 176.389 174.900 -0.133 0.000 1.143 521 G CA 0.339 45.406 45.100 -0.056 0.000 0.784 521 G HN 0.161 nan 8.290 nan 0.000 0.541 522 M N -0.039 119.423 119.600 -0.230 0.000 2.175 522 M HA 0.000 4.480 4.480 -0.000 0.000 0.264 522 M C 2.423 178.465 176.300 -0.430 0.000 1.063 522 M CA 1.093 56.147 55.300 -0.409 0.000 1.119 522 M CB -0.297 32.048 32.600 -0.426 0.000 1.377 522 M HN 0.308 nan 8.290 nan 0.000 0.415 523 E N -0.444 119.634 120.200 -0.203 0.000 2.051 523 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 523 E C 1.938 178.573 176.600 0.058 0.000 0.991 523 E CA 1.323 57.688 56.400 -0.059 0.000 0.799 523 E CB -0.188 29.500 29.700 -0.020 0.000 0.748 523 E HN 0.588 nan 8.360 nan 0.000 0.449 524 H N -0.281 118.762 119.070 -0.045 0.000 2.389 524 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 524 H C 2.127 177.483 175.328 0.047 0.000 1.081 524 H CA 0.624 56.677 56.048 0.008 0.000 1.345 524 H CB 0.215 29.981 29.762 0.007 0.000 1.393 524 H HN 0.105 nan 8.280 nan 0.000 0.520 525 L N 0.649 121.802 121.223 -0.117 0.000 2.083 525 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 525 L C 1.970 178.985 176.870 0.241 0.000 1.083 525 L CA 1.387 56.203 54.840 -0.040 0.000 0.752 525 L CB -0.964 41.101 42.059 0.010 0.000 0.899 525 L HN 0.409 nan 8.230 nan 0.000 0.433 526 Y N -1.170 119.152 120.300 0.036 0.000 2.519 526 Y HA -0.004 4.546 4.550 0.000 0.000 0.287 526 Y C 2.756 178.686 175.900 0.050 0.000 1.128 526 Y CA 0.452 58.580 58.100 0.047 0.000 1.282 526 Y CB -1.307 37.186 38.460 0.054 0.000 1.027 526 Y HN 0.348 nan 8.280 nan 0.000 0.551 527 S N -0.596 115.236 115.700 0.219 0.000 2.383 527 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 527 S C 1.203 175.882 174.600 0.130 0.000 1.026 527 S CA 0.318 58.612 58.200 0.157 0.000 0.981 527 S CB -0.433 62.858 63.200 0.150 0.000 0.818 527 S HN 0.223 nan 8.310 nan 0.000 0.472 536 L N 0.034 121.283 121.223 0.043 0.000 2.079 536 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 536 L C 2.280 179.173 176.870 0.040 0.000 1.081 536 L CA 1.962 56.801 54.840 -0.002 0.000 0.752 536 L CB -1.140 40.913 42.059 -0.010 0.000 0.896 536 L HN 0.221 nan 8.230 nan 0.000 0.433 537 Y N 0.711 121.018 120.300 0.012 0.000 2.081 537 Y HA -0.317 4.233 4.550 -0.000 0.000 0.280 537 Y C 2.282 178.194 175.900 0.020 0.000 1.163 537 Y CA 2.349 60.467 58.100 0.031 0.000 1.135 537 Y CB -0.373 38.108 38.460 0.035 0.000 0.970 537 Y HN 0.354 nan 8.280 nan 0.000 0.498 538 D N 0.173 120.733 120.400 0.265 0.000 2.117 538 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 538 D C 2.408 178.720 176.300 0.019 0.000 0.987 538 D CA 1.332 55.433 54.000 0.168 0.000 0.829 538 D CB -0.647 40.242 40.800 0.149 0.000 0.961 538 D HN 0.423 nan 8.370 nan 0.000 0.460 539 L N 0.285 121.504 121.223 -0.007 0.000 1.989 539 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 539 L C 2.458 179.280 176.870 -0.081 0.000 1.071 539 L CA 0.978 55.788 54.840 -0.050 0.000 0.749 539 L CB -0.198 41.817 42.059 -0.074 0.000 0.890 539 L HN 0.045 nan 8.230 nan 0.000 0.431 540 L N -1.237 119.917 121.223 -0.115 0.000 2.093 540 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 540 L C 2.420 179.198 176.870 -0.153 0.000 1.085 540 L CA 0.405 55.167 54.840 -0.129 0.000 0.755 540 L CB -0.501 41.477 42.059 -0.134 0.000 0.904 540 L HN 0.297 nan 8.230 nan 0.000 0.435 541 L N 0.687 121.777 121.223 -0.221 0.000 2.017 541 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 541 L C 2.799 179.608 176.870 -0.102 0.000 1.073 541 L CA 2.584 57.297 54.840 -0.211 0.000 0.745 541 L CB -1.329 40.609 42.059 -0.201 0.000 0.894 541 L HN 0.324 nan 8.230 nan 0.000 0.432 542 E N -0.447 119.716 120.200 -0.062 0.000 2.023 542 E HA -0.288 4.061 4.350 -0.000 0.000 0.196 542 E C 2.105 178.686 176.600 -0.032 0.000 1.003 542 E CA 2.192 58.573 56.400 -0.032 0.000 0.809 542 E CB -0.873 28.816 29.700 -0.018 0.000 0.755 542 E HN 0.638 nan 8.360 nan 0.000 0.449 543 M N -0.422 119.152 119.600 -0.043 0.000 2.080 543 M HA -0.067 4.413 4.480 -0.000 0.000 0.260 543 M C 2.702 178.993 176.300 -0.015 0.000 1.068 543 M CA 1.602 56.883 55.300 -0.031 0.000 1.109 543 M CB -0.298 32.272 32.600 -0.051 0.000 1.342 543 M HN 0.298 nan 8.290 nan 0.000 0.405 544 L N -0.469 120.728 121.223 -0.043 0.000 2.083 544 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 544 L C 2.114 178.992 176.870 0.014 0.000 1.083 544 L CA 1.004 55.828 54.840 -0.026 0.000 0.752 544 L CB -0.575 41.455 42.059 -0.049 0.000 0.899 544 L HN 0.279 nan 8.230 nan 0.000 0.433 545 D N -0.318 120.071 120.400 -0.018 0.000 2.123 545 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 545 D C 2.195 178.511 176.300 0.026 0.000 0.976 545 D CA 1.233 55.228 54.000 -0.009 0.000 0.831 545 D CB 0.135 40.916 40.800 -0.032 0.000 0.974 545 D HN 0.229 nan 8.370 nan 0.000 0.469 546 A N 0.704 123.541 122.820 0.028 0.000 1.873 546 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 546 A C 1.480 179.097 177.584 0.055 0.000 1.193 546 A CA 1.297 53.353 52.037 0.031 0.000 0.629 546 A CB -1.207 17.807 19.000 0.023 0.000 0.826 546 A HN 0.511 nan 8.150 nan 0.000 0.447 547 H N 0.000 119.057 119.070 -0.021 0.000 2.539 547 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 547 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 547 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 547 H HN 0.000 nan 8.280 nan 0.000 0.496