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 1tgz_1_A DATA FIRST_RESID 366 DATA SEQUENCE LELTEDMEKE ISNALGHGPQ DEILSSAFKL RITRGDIQTL KNYHWLNDEV DATA SEQUENCE INFYMNLLVE RNKKQGYPAL HVFSTFFYPK LKSGGYQAVK RWTKGVNLFE DATA SEQUENCE QEIILVPIHR KVHWSLVVID LRKKCLKYLD SMGQKGHRIC EILLQYLQDE DATA SEQUENCE SKTKRNSDLN LLEWTHHSMK PHEIPQQLNG SDCGMFTCKY ADYISRDKPI DATA SEQUENCE TFTQHQMPLF RKKMVWEILH QQLL 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 366 L HA 0.000 nan 4.340 nan 0.000 0.249 366 L C 0.000 176.841 176.870 -0.048 0.000 1.165 366 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 366 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 367 E N 0.978 121.143 120.200 -0.059 0.000 2.498 367 E HA 0.429 4.775 4.350 -0.005 0.000 0.203 367 E C 0.041 176.585 176.600 -0.093 0.000 1.013 367 E CA -0.136 56.222 56.400 -0.070 0.000 0.927 367 E CB 0.988 30.646 29.700 -0.070 0.000 1.012 367 E HN 0.673 nan 8.360 nan 0.000 0.482 368 L N 2.490 123.662 121.223 -0.085 0.000 2.276 368 L HA 0.297 4.633 4.340 -0.005 0.000 0.286 368 L C -0.199 176.623 176.870 -0.079 0.000 1.024 368 L CA -0.654 54.125 54.840 -0.102 0.000 0.826 368 L CB 1.656 43.668 42.059 -0.079 0.000 1.211 368 L HN 0.034 nan 8.230 nan 0.000 0.422 369 T N 2.486 116.981 114.554 -0.098 0.000 2.939 369 T HA -0.073 4.274 4.350 -0.005 0.000 0.312 369 T C 1.133 175.820 174.700 -0.021 0.000 1.064 369 T CA -0.137 61.928 62.100 -0.058 0.000 1.136 369 T CB 0.666 69.497 68.868 -0.063 0.000 1.035 369 T HN 0.582 nan 8.240 nan 0.000 0.538 370 E N 2.346 122.540 120.200 -0.009 0.000 2.130 370 E HA -0.158 4.189 4.350 -0.005 0.000 0.196 370 E C 1.583 178.198 176.600 0.024 0.000 0.998 370 E CA 1.784 58.187 56.400 0.005 0.000 0.806 370 E CB -0.174 29.529 29.700 0.004 0.000 0.738 370 E HN 0.684 nan 8.360 nan 0.000 0.459 371 D N 0.065 120.485 120.400 0.034 0.000 2.091 371 D HA -0.079 4.557 4.640 -0.005 0.000 0.199 371 D C 1.844 178.207 176.300 0.105 0.000 0.980 371 D CA 1.111 55.148 54.000 0.062 0.000 0.831 371 D CB -0.262 40.577 40.800 0.066 0.000 0.987 371 D HN 0.102 nan 8.370 nan 0.000 0.460 372 M N 0.342 120.016 119.600 0.124 0.000 2.108 372 M HA -0.218 4.259 4.480 -0.005 0.000 0.257 372 M C 2.150 178.563 176.300 0.188 0.000 1.071 372 M CA 1.373 56.812 55.300 0.231 0.000 1.093 372 M CB -0.310 32.329 32.600 0.066 0.000 1.345 372 M HN -0.072 nan 8.290 nan 0.000 0.403 373 E N 0.911 121.166 120.200 0.091 0.000 2.086 373 E HA -0.253 4.094 4.350 -0.005 0.000 0.200 373 E C 1.824 178.464 176.600 0.066 0.000 1.012 373 E CA 1.816 58.254 56.400 0.063 0.000 0.812 373 E CB -0.060 29.657 29.700 0.029 0.000 0.743 373 E HN 0.225 nan 8.360 nan 0.000 0.453 374 K N 0.678 121.117 120.400 0.064 0.000 2.002 374 K HA -0.162 4.155 4.320 -0.005 0.000 0.209 374 K C 2.111 178.742 176.600 0.052 0.000 1.048 374 K CA 1.973 58.288 56.287 0.047 0.000 0.930 374 K CB -0.379 32.147 32.500 0.043 0.000 0.714 374 K HN 0.218 nan 8.250 nan 0.000 0.438 375 E N 0.037 120.292 120.200 0.092 0.000 2.049 375 E HA -0.208 4.139 4.350 -0.005 0.000 0.198 375 E C 1.973 178.611 176.600 0.064 0.000 1.007 375 E CA 1.944 58.395 56.400 0.085 0.000 0.809 375 E CB -0.186 29.615 29.700 0.168 0.000 0.749 375 E HN 0.364 nan 8.360 nan 0.000 0.450 376 I N 0.394 121.037 120.570 0.121 0.000 2.264 376 I HA -0.284 3.883 4.170 -0.005 0.000 0.248 376 I C 2.689 178.824 176.117 0.030 0.000 1.111 376 I CA 1.077 62.433 61.300 0.093 0.000 1.382 376 I CB -0.412 37.666 38.000 0.131 0.000 1.060 376 I HN 0.175 nan 8.210 nan 0.000 0.418 377 S N 1.269 116.983 115.700 0.023 0.000 2.356 377 S HA -0.190 4.277 4.470 -0.005 0.000 0.223 377 S C 1.862 176.435 174.600 -0.045 0.000 1.032 377 S CA 1.768 59.962 58.200 -0.010 0.000 1.005 377 S CB -0.294 62.902 63.200 -0.006 0.000 0.867 377 S HN 0.430 nan 8.310 nan 0.000 0.449 378 N N 1.967 120.640 118.700 -0.044 0.000 2.120 378 N HA -0.034 4.703 4.740 -0.005 0.000 0.188 378 N C 1.992 177.452 175.510 -0.083 0.000 1.024 378 N CA 1.354 54.358 53.050 -0.078 0.000 0.852 378 N CB -0.964 37.490 38.487 -0.056 0.000 1.003 378 N HN 0.535 nan 8.380 nan 0.000 0.424 379 A N 1.414 124.197 122.820 -0.061 0.000 1.908 379 A HA -0.072 4.245 4.320 -0.005 0.000 0.218 379 A C 2.364 179.915 177.584 -0.055 0.000 1.181 379 A CA 1.092 53.091 52.037 -0.064 0.000 0.627 379 A CB -0.714 18.248 19.000 -0.064 0.000 0.818 379 A HN 0.219 nan 8.150 nan 0.000 0.445 380 L N -0.727 120.467 121.223 -0.049 0.000 2.240 380 L HA 0.101 4.438 4.340 -0.005 0.000 0.211 380 L C 2.025 178.863 176.870 -0.055 0.000 1.106 380 L CA 0.105 54.920 54.840 -0.041 0.000 0.793 380 L CB -0.824 41.212 42.059 -0.037 0.000 0.927 380 L HN 0.456 nan 8.230 nan 0.000 0.446 381 G N -0.338 108.397 108.800 -0.107 0.000 2.518 381 G HA2 -0.038 3.919 3.960 -0.005 0.000 0.284 381 G HA3 -0.038 3.919 3.960 -0.005 0.000 0.284 381 G C -0.114 174.682 174.900 -0.173 0.000 1.362 381 G CA -0.407 44.572 45.100 -0.201 0.000 1.065 381 G HN 0.375 nan 8.290 nan 0.000 0.561 382 H N -1.232 117.845 119.070 0.011 0.000 2.615 382 H HA 0.598 5.151 4.556 -0.005 0.000 0.363 382 H C 0.389 175.721 175.328 0.007 0.000 1.148 382 H CA -0.172 55.883 56.048 0.012 0.000 1.401 382 H CB 0.874 30.643 29.762 0.012 0.000 1.461 382 H HN 0.976 nan 8.280 nan 0.000 0.588 383 G N 1.377 110.259 108.800 0.136 0.000 2.321 383 G HA2 0.182 4.139 3.960 -0.005 0.000 0.298 383 G HA3 0.182 4.139 3.960 -0.005 0.000 0.298 383 G C -3.277 171.655 174.900 0.054 0.000 1.385 383 G CA -1.324 43.824 45.100 0.079 0.000 0.856 383 G HN 0.462 nan 8.290 nan 0.000 0.584 384 P HA 0.240 nan 4.420 nan 0.000 0.267 384 P C 0.603 177.914 177.300 0.019 0.000 1.209 384 P CA -0.059 63.055 63.100 0.025 0.000 0.763 384 P CB 1.208 32.917 31.700 0.015 0.000 0.816 385 Q N 2.255 122.069 119.800 0.024 0.000 2.077 385 Q HA -0.198 4.138 4.340 -0.005 0.000 0.206 385 Q C 1.056 177.064 176.000 0.014 0.000 0.989 385 Q CA 1.894 57.711 55.803 0.023 0.000 0.853 385 Q CB -0.474 28.280 28.738 0.027 0.000 0.907 385 Q HN 0.464 nan 8.270 nan 0.000 0.418 386 D N 0.246 120.654 120.400 0.012 0.000 2.363 386 D HA -0.079 4.558 4.640 -0.005 0.000 0.220 386 D C -0.067 176.233 176.300 -0.001 0.000 0.994 386 D CA 0.142 54.147 54.000 0.008 0.000 0.890 386 D CB -0.192 40.614 40.800 0.010 0.000 0.906 386 D HN 0.445 nan 8.370 nan 0.000 0.530 387 E N 1.335 121.532 120.200 -0.004 0.000 2.480 387 E HA -0.010 4.337 4.350 -0.005 0.000 0.258 387 E C 0.015 176.599 176.600 -0.026 0.000 0.984 387 E CA -0.104 56.287 56.400 -0.014 0.000 0.930 387 E CB 0.471 30.162 29.700 -0.015 0.000 0.936 387 E HN 0.094 nan 8.360 nan 0.000 0.466 388 I N 5.618 126.171 120.570 -0.029 0.000 2.529 388 I HA -0.052 4.115 4.170 -0.005 0.000 0.284 388 I C 0.959 177.038 176.117 -0.063 0.000 1.082 388 I CA 0.105 61.380 61.300 -0.041 0.000 1.406 388 I CB 0.651 38.633 38.000 -0.029 0.000 1.405 388 I HN 0.695 nan 8.210 nan 0.000 0.548 389 L N 3.862 125.030 121.223 -0.092 0.000 2.993 389 L HA 0.262 4.599 4.340 -0.005 0.000 0.264 389 L C 0.302 177.079 176.870 -0.155 0.000 1.154 389 L CA 0.288 55.055 54.840 -0.123 0.000 0.972 389 L CB 0.661 42.639 42.059 -0.136 0.000 1.373 389 L HN 0.587 nan 8.230 nan 0.000 0.564 390 S N -0.447 115.165 115.700 -0.145 0.000 2.582 390 S HA 0.525 4.992 4.470 -0.005 0.000 0.287 390 S C -1.193 173.396 174.600 -0.018 0.000 1.146 390 S CA -0.313 57.811 58.200 -0.127 0.000 0.941 390 S CB 1.636 64.678 63.200 -0.263 0.000 1.115 390 S HN -0.004 nan 8.310 nan 0.000 0.458 391 S N 2.418 118.151 115.700 0.055 0.000 2.502 391 S HA 0.992 5.459 4.470 -0.005 0.000 0.304 391 S C -0.546 174.091 174.600 0.062 0.000 1.097 391 S CA -0.291 57.965 58.200 0.094 0.000 1.045 391 S CB 1.505 64.713 63.200 0.014 0.000 1.019 391 S HN 1.383 nan 8.310 nan 0.000 0.481 392 A N 1.219 124.071 122.820 0.054 0.000 2.522 392 A HA 0.630 4.947 4.320 -0.005 0.000 0.294 392 A C -0.887 176.478 177.584 -0.366 0.000 1.001 392 A CA -0.986 50.803 52.037 -0.413 0.000 0.642 392 A CB -0.299 18.180 19.000 -0.869 0.000 1.326 392 A HN 1.175 nan 8.150 nan 0.000 0.435 393 F N 0.226 120.101 119.950 -0.124 0.000 3.079 393 F HA -0.238 4.285 4.527 -0.007 0.000 0.274 393 F C 1.254 177.026 175.800 -0.048 0.000 0.940 393 F CA 0.987 58.912 58.000 -0.124 0.000 0.932 393 F CB -1.620 37.247 39.000 -0.222 0.000 0.891 393 F HN 0.717 nan 8.300 nan 0.000 0.722 394 K N -1.502 118.932 120.400 0.057 0.000 3.160 394 K HA -0.147 4.170 4.320 -0.005 0.000 0.280 394 K C -0.404 176.268 176.600 0.119 0.000 1.154 394 K CA 0.889 57.215 56.287 0.065 0.000 0.822 394 K CB -1.581 30.949 32.500 0.050 0.000 1.239 394 K HN 0.619 nan 8.250 nan 0.000 0.489 395 L N 0.778 122.113 121.223 0.188 0.000 2.362 395 L HA 0.469 4.806 4.340 -0.005 0.000 0.271 395 L C 0.358 177.364 176.870 0.226 0.000 1.002 395 L CA -0.959 54.033 54.840 0.253 0.000 0.818 395 L CB 1.953 44.274 42.059 0.437 0.000 1.298 395 L HN -0.164 nan 8.230 nan 0.000 0.420 396 R N 3.610 124.193 120.500 0.139 0.000 2.310 396 R HA 0.432 4.768 4.340 -0.005 0.000 0.316 396 R C -0.769 175.539 176.300 0.013 0.000 1.004 396 R CA -0.818 55.321 56.100 0.065 0.000 0.900 396 R CB 1.399 31.722 30.300 0.038 0.000 1.152 396 R HN 0.409 nan 8.270 nan 0.000 0.513 397 I N 3.660 124.183 120.570 -0.078 0.000 2.436 397 I HA 0.018 4.184 4.170 -0.005 0.000 0.289 397 I C 1.365 177.414 176.117 -0.112 0.000 1.083 397 I CA 0.247 61.449 61.300 -0.163 0.000 1.372 397 I CB 0.515 38.263 38.000 -0.421 0.000 1.408 397 I HN 0.465 nan 8.210 nan 0.000 0.516 398 T N 3.578 118.095 114.554 -0.062 0.000 2.927 398 T HA 0.332 4.679 4.350 -0.005 0.000 0.281 398 T C 1.288 175.963 174.700 -0.042 0.000 0.998 398 T CA -0.717 61.358 62.100 -0.041 0.000 1.019 398 T CB 1.585 70.447 68.868 -0.010 0.000 1.061 398 T HN 0.676 nan 8.240 nan 0.000 0.518 399 R N 0.661 121.141 120.500 -0.032 0.000 2.117 399 R HA -0.059 4.278 4.340 -0.005 0.000 0.243 399 R C 2.328 178.628 176.300 -0.000 0.000 1.143 399 R CA 2.025 58.110 56.100 -0.025 0.000 0.968 399 R CB -1.243 29.047 30.300 -0.016 0.000 0.863 399 R HN 0.855 nan 8.270 nan 0.000 0.444 400 G N 0.422 109.229 108.800 0.011 0.000 2.422 400 G HA2 -0.242 3.714 3.960 -0.005 0.000 0.218 400 G HA3 -0.242 3.714 3.960 -0.005 0.000 0.218 400 G C 0.880 175.805 174.900 0.041 0.000 1.146 400 G CA 0.994 46.114 45.100 0.032 0.000 0.769 400 G HN 0.373 nan 8.290 nan 0.000 0.547 401 D N 0.462 120.876 120.400 0.022 0.000 2.091 401 D HA -0.064 4.573 4.640 -0.005 0.000 0.199 401 D C 2.385 178.696 176.300 0.018 0.000 0.980 401 D CA 0.402 54.417 54.000 0.025 0.000 0.831 401 D CB -0.204 40.594 40.800 -0.004 0.000 0.987 401 D HN 0.204 nan 8.370 nan 0.000 0.460 402 I N 1.843 122.402 120.570 -0.019 0.000 2.315 402 I HA -0.280 3.887 4.170 -0.005 0.000 0.251 402 I C 2.255 178.385 176.117 0.020 0.000 1.125 402 I CA 1.131 62.415 61.300 -0.026 0.000 1.392 402 I CB -0.189 37.777 38.000 -0.055 0.000 1.065 402 I HN -0.053 nan 8.210 nan 0.000 0.424 403 Q N -0.307 119.524 119.800 0.052 0.000 2.112 403 Q HA -0.247 4.089 4.340 -0.005 0.000 0.206 403 Q C 2.315 178.439 176.000 0.206 0.000 0.987 403 Q CA 2.289 58.159 55.803 0.112 0.000 0.858 403 Q CB -1.456 27.366 28.738 0.139 0.000 0.905 403 Q HN 0.721 nan 8.270 nan 0.000 0.420 404 T N -1.204 113.465 114.554 0.192 0.000 2.918 404 T HA -0.121 4.225 4.350 -0.005 0.000 0.271 404 T C 1.741 176.567 174.700 0.210 0.000 1.104 404 T CA 0.857 63.105 62.100 0.247 0.000 1.114 404 T CB -0.317 68.663 68.868 0.186 0.000 0.855 404 T HN 0.211 nan 8.240 nan 0.000 0.518 405 L N -0.296 120.986 121.223 0.099 0.000 2.591 405 L HA 0.215 4.552 4.340 -0.005 0.000 0.228 405 L C 1.188 178.045 176.870 -0.021 0.000 1.133 405 L CA 0.021 54.880 54.840 0.031 0.000 0.880 405 L CB -0.243 41.812 42.059 -0.006 0.000 1.033 405 L HN 0.199 nan 8.230 nan 0.000 0.450 406 K N 1.079 121.423 120.400 -0.094 0.000 2.380 406 K HA 0.028 4.344 4.320 -0.005 0.000 0.267 406 K C -0.000 176.442 176.600 -0.263 0.000 0.990 406 K CA -0.238 55.864 56.287 -0.309 0.000 0.946 406 K CB 0.231 32.281 32.500 -0.750 0.000 0.937 406 K HN 0.108 nan 8.250 nan 0.000 0.491 407 N N 1.031 119.612 118.700 -0.199 0.000 2.353 407 N HA -0.121 4.616 4.740 -0.005 0.000 0.248 407 N C -0.482 175.060 175.510 0.053 0.000 1.240 407 N CA 0.624 53.586 53.050 -0.147 0.000 0.862 407 N CB -0.092 38.323 38.487 -0.120 0.000 1.086 407 N HN 0.535 nan 8.380 nan 0.000 0.453 408 Y N -2.392 118.004 120.300 0.159 0.000 4.899 408 Y HA -0.369 4.179 4.550 -0.004 0.000 0.241 408 Y C 0.092 176.259 175.900 0.446 0.000 0.976 408 Y CA 0.614 58.875 58.100 0.268 0.000 1.952 408 Y CB -2.076 36.516 38.460 0.221 0.000 1.496 408 Y HN 0.691 nan 8.280 nan 0.000 0.545 409 H N -0.756 118.488 119.070 0.291 0.000 2.548 409 H HA 0.055 4.608 4.556 -0.005 0.000 0.331 409 H C -0.125 175.470 175.328 0.445 0.000 1.093 409 H CA -0.948 55.286 56.048 0.311 0.000 1.367 409 H CB 0.494 30.368 29.762 0.186 0.000 1.455 409 H HN 0.028 nan 8.280 nan 0.000 0.519 410 W N 4.057 125.474 121.300 0.196 0.000 2.304 410 W HA 0.107 4.764 4.660 -0.005 0.000 0.313 410 W C -0.081 176.572 176.519 0.224 0.000 1.323 410 W CA -0.482 56.988 57.345 0.208 0.000 1.223 410 W CB -0.130 29.436 29.460 0.176 0.000 1.237 410 W HN 0.320 nan 8.180 nan 0.000 0.535 411 L N 5.222 126.669 121.223 0.374 0.000 2.452 411 L HA 0.158 4.495 4.340 -0.005 0.000 0.267 411 L C 0.699 177.800 176.870 0.385 0.000 1.188 411 L CA -0.486 54.490 54.840 0.225 0.000 0.821 411 L CB 0.183 42.217 42.059 -0.043 0.000 1.102 411 L HN 0.464 nan 8.230 nan 0.000 0.470 412 N N 0.350 119.196 118.700 0.244 0.000 2.525 412 N HA 0.094 4.831 4.740 -0.005 0.000 0.288 412 N C 0.308 175.903 175.510 0.141 0.000 1.242 412 N CA -0.756 52.493 53.050 0.333 0.000 0.905 412 N CB 0.654 39.290 38.487 0.249 0.000 1.258 412 N HN 0.629 nan 8.380 nan 0.000 0.551 413 D N -0.111 120.422 120.400 0.221 0.000 2.133 413 D HA -0.244 4.393 4.640 -0.005 0.000 0.195 413 D C 0.692 176.995 176.300 0.006 0.000 0.997 413 D CA 1.362 55.377 54.000 0.025 0.000 0.840 413 D CB -0.081 40.735 40.800 0.026 0.000 0.947 413 D HN 0.567 nan 8.370 nan 0.000 0.452 414 E N 0.736 120.989 120.200 0.087 0.000 2.049 414 E HA -0.130 4.217 4.350 -0.005 0.000 0.198 414 E C 2.602 179.249 176.600 0.078 0.000 1.007 414 E CA 0.622 57.083 56.400 0.102 0.000 0.809 414 E CB -0.565 29.191 29.700 0.092 0.000 0.749 414 E HN 0.277 nan 8.360 nan 0.000 0.450 415 V N 1.662 121.585 119.914 0.016 0.000 2.255 415 V HA -0.262 3.855 4.120 -0.005 0.000 0.247 415 V C 2.499 178.598 176.094 0.008 0.000 1.051 415 V CA 1.672 63.969 62.300 -0.004 0.000 1.018 415 V CB -0.480 31.311 31.823 -0.052 0.000 0.641 415 V HN 0.191 nan 8.190 nan 0.000 0.445 416 I N 0.223 120.702 120.570 -0.151 0.000 2.099 416 I HA -0.274 3.893 4.170 -0.005 0.000 0.239 416 I C 2.445 178.509 176.117 -0.089 0.000 1.066 416 I CA 1.792 62.956 61.300 -0.227 0.000 1.324 416 I CB -0.659 36.988 38.000 -0.589 0.000 1.037 416 I HN 0.364 nan 8.210 nan 0.000 0.401 417 N N 0.640 119.291 118.700 -0.081 0.000 2.094 417 N HA -0.244 4.493 4.740 -0.005 0.000 0.191 417 N C 1.841 177.320 175.510 -0.051 0.000 1.023 417 N CA 1.619 54.637 53.050 -0.053 0.000 0.857 417 N CB -0.574 37.917 38.487 0.007 0.000 1.013 417 N HN 0.287 nan 8.380 nan 0.000 0.426 418 F N 0.526 120.428 119.950 -0.081 0.000 2.102 418 F HA -0.222 4.301 4.527 -0.007 0.000 0.298 418 F C 2.453 178.174 175.800 -0.132 0.000 1.105 418 F CA 1.174 59.133 58.000 -0.069 0.000 1.239 418 F CB -0.446 38.588 39.000 0.057 0.000 0.991 418 F HN -0.001 nan 8.300 nan 0.000 0.474 419 Y N -0.099 120.254 120.300 0.088 0.000 2.145 419 Y HA -0.300 4.245 4.550 -0.007 0.000 0.286 419 Y C 2.369 178.162 175.900 -0.178 0.000 1.145 419 Y CA 1.928 60.019 58.100 -0.014 0.000 1.148 419 Y CB -0.485 37.942 38.460 -0.055 0.000 0.981 419 Y HN 0.095 nan 8.280 nan 0.000 0.507 420 M N 0.673 120.215 119.600 -0.096 0.000 2.195 420 M HA -0.267 4.210 4.480 -0.005 0.000 0.260 420 M C 1.700 177.754 176.300 -0.409 0.000 1.066 420 M CA 1.536 56.711 55.300 -0.208 0.000 1.089 420 M CB -0.697 31.808 32.600 -0.158 0.000 1.377 420 M HN 0.306 nan 8.290 nan 0.000 0.411 421 N N -0.732 117.584 118.700 -0.640 0.000 2.290 421 N HA 0.011 4.748 4.740 -0.005 0.000 0.179 421 N C 1.655 176.648 175.510 -0.862 0.000 1.016 421 N CA 0.976 53.412 53.050 -1.024 0.000 0.871 421 N CB -0.018 37.206 38.487 -2.106 0.000 0.987 421 N HN 0.374 nan 8.380 nan 0.000 0.431 422 L N 1.151 121.960 121.223 -0.691 0.000 2.131 422 L HA -0.103 4.233 4.340 -0.005 0.000 0.210 422 L C 2.293 178.965 176.870 -0.330 0.000 1.092 422 L CA 0.649 55.281 54.840 -0.346 0.000 0.759 422 L CB -0.339 41.558 42.059 -0.270 0.000 0.903 422 L HN 0.168 nan 8.230 nan 0.000 0.435 423 L N -0.990 119.970 121.223 -0.438 0.000 2.046 423 L HA -0.196 4.140 4.340 -0.005 0.000 0.208 423 L C 2.531 179.274 176.870 -0.212 0.000 1.077 423 L CA 0.931 55.571 54.840 -0.334 0.000 0.747 423 L CB -0.417 41.451 42.059 -0.319 0.000 0.896 423 L HN 0.075 nan 8.230 nan 0.000 0.432 424 V N -0.525 119.253 119.914 -0.227 0.000 2.343 424 V HA -0.229 3.888 4.120 -0.005 0.000 0.247 424 V C 2.515 178.562 176.094 -0.079 0.000 1.051 424 V CA 1.515 63.726 62.300 -0.147 0.000 1.036 424 V CB -0.425 31.288 31.823 -0.183 0.000 0.654 424 V HN 0.405 nan 8.190 nan 0.000 0.451 425 E N -0.086 120.070 120.200 -0.073 0.000 2.072 425 E HA -0.173 4.173 4.350 -0.005 0.000 0.191 425 E C 2.318 178.919 176.600 0.002 0.000 0.985 425 E CA 0.792 57.192 56.400 0.000 0.000 0.801 425 E CB -0.452 29.286 29.700 0.063 0.000 0.750 425 E HN 0.351 nan 8.360 nan 0.000 0.452 426 R N 1.364 121.848 120.500 -0.027 0.000 2.088 426 R HA -0.131 4.206 4.340 -0.005 0.000 0.232 426 R C 1.791 178.130 176.300 0.065 0.000 1.136 426 R CA 1.708 57.809 56.100 0.003 0.000 0.926 426 R CB -0.806 29.461 30.300 -0.056 0.000 0.837 426 R HN 0.086 nan 8.270 nan 0.000 0.429 427 N N 0.986 119.715 118.700 0.049 0.000 2.091 427 N HA -0.195 4.541 4.740 -0.005 0.000 0.193 427 N C 1.714 177.292 175.510 0.114 0.000 1.021 427 N CA 1.842 54.980 53.050 0.147 0.000 0.862 427 N CB -0.202 38.328 38.487 0.070 0.000 1.018 427 N HN 0.303 nan 8.380 nan 0.000 0.429 428 K N 0.910 121.340 120.400 0.051 0.000 2.026 428 K HA -0.133 4.184 4.320 -0.005 0.000 0.208 428 K C 1.412 178.028 176.600 0.026 0.000 1.048 428 K CA 1.371 57.677 56.287 0.031 0.000 0.929 428 K CB 0.003 32.514 32.500 0.018 0.000 0.713 428 K HN 0.301 nan 8.250 nan 0.000 0.439 429 K N -0.616 119.803 120.400 0.032 0.000 2.487 429 K HA -0.011 4.306 4.320 -0.005 0.000 0.192 429 K C 1.230 177.842 176.600 0.019 0.000 1.027 429 K CA 0.541 56.841 56.287 0.022 0.000 1.054 429 K CB 0.474 32.990 32.500 0.025 0.000 0.824 429 K HN 0.087 nan 8.250 nan 0.000 0.510 430 Q N 0.068 119.891 119.800 0.039 0.000 2.316 430 Q HA 0.109 4.446 4.340 -0.005 0.000 0.235 430 Q C 0.804 176.695 176.000 -0.182 0.000 0.863 430 Q CA 0.892 56.690 55.803 -0.007 0.000 0.939 430 Q CB 1.478 30.331 28.738 0.191 0.000 1.108 430 Q HN 0.625 nan 8.270 nan 0.000 0.522 431 G N 0.789 109.521 108.800 -0.113 0.000 2.131 431 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.223 431 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.223 431 G C -0.250 174.526 174.900 -0.207 0.000 0.990 431 G CA -0.100 44.904 45.100 -0.161 0.000 0.671 431 G HN 0.239 nan 8.290 nan 0.000 0.521 432 Y N 0.258 120.547 120.300 -0.019 0.000 2.295 432 Y HA 0.487 5.031 4.550 -0.009 0.000 0.331 432 Y C -1.323 174.569 175.900 -0.013 0.000 1.311 432 Y CA -1.939 56.149 58.100 -0.020 0.000 1.430 432 Y CB 0.409 38.852 38.460 -0.028 0.000 1.339 432 Y HN -0.009 nan 8.280 nan 0.000 0.552 433 P HA -0.098 nan 4.420 nan 0.000 0.266 433 P C -1.177 176.167 177.300 0.073 0.000 1.180 433 P CA 0.243 63.399 63.100 0.093 0.000 0.765 433 P CB 0.319 32.071 31.700 0.087 0.000 0.806 434 A N 3.405 126.256 122.820 0.051 0.000 2.496 434 A HA 0.179 4.496 4.320 -0.005 0.000 0.278 434 A C -0.183 177.426 177.584 0.042 0.000 1.137 434 A CA 0.220 52.281 52.037 0.041 0.000 0.805 434 A CB -1.023 17.999 19.000 0.036 0.000 1.077 434 A HN 0.503 nan 8.150 nan 0.000 0.513 435 L N 4.130 125.369 121.223 0.028 0.000 2.295 435 L HA 0.422 4.759 4.340 -0.005 0.000 0.285 435 L C -0.047 176.826 176.870 0.005 0.000 1.035 435 L CA -0.028 54.818 54.840 0.010 0.000 0.806 435 L CB 1.020 43.064 42.059 -0.026 0.000 1.214 435 L HN 0.764 nan 8.230 nan 0.000 0.426 436 H N 4.420 123.431 119.070 -0.098 0.000 2.572 436 H HA 0.632 5.184 4.556 -0.005 0.000 0.359 436 H C -1.729 173.474 175.328 -0.208 0.000 1.134 436 H CA -0.682 55.261 56.048 -0.175 0.000 1.187 436 H CB 2.148 31.780 29.762 -0.216 0.000 1.597 436 H HN 0.469 nan 8.280 nan 0.000 0.524 437 V N 6.097 125.437 119.914 -0.957 0.000 2.656 437 V HA 0.266 4.383 4.120 -0.005 0.000 0.307 437 V C -0.599 175.078 176.094 -0.696 0.000 1.051 437 V CA -0.547 61.387 62.300 -0.610 0.000 0.893 437 V CB 1.700 33.299 31.823 -0.372 0.000 0.999 437 V HN 0.581 nan 8.190 nan 0.000 0.426 438 F N 2.121 121.912 119.950 -0.266 0.000 2.377 438 F HA 0.451 4.975 4.527 -0.005 0.000 0.328 438 F C 1.039 176.831 175.800 -0.013 0.000 1.094 438 F CA 0.157 58.057 58.000 -0.167 0.000 1.093 438 F CB 1.734 40.572 39.000 -0.270 0.000 1.214 438 F HN 0.485 nan 8.300 nan 0.000 0.518 439 S N 0.405 116.331 115.700 0.375 0.000 2.576 439 S HA 0.037 4.503 4.470 -0.005 0.000 0.276 439 S C 1.398 176.174 174.600 0.294 0.000 1.339 439 S CA -0.122 58.268 58.200 0.317 0.000 1.039 439 S CB 0.811 64.303 63.200 0.487 0.000 0.902 439 S HN 0.833 nan 8.310 nan 0.000 0.516 440 T N 2.305 116.890 114.554 0.053 0.000 2.946 440 T HA -0.115 4.232 4.350 -0.005 0.000 0.271 440 T C 1.230 175.895 174.700 -0.057 0.000 1.104 440 T CA 1.349 63.437 62.100 -0.021 0.000 1.114 440 T CB -0.703 68.052 68.868 -0.187 0.000 0.867 440 T HN 0.649 nan 8.240 nan 0.000 0.513 441 F N -0.388 119.773 119.950 0.352 0.000 2.664 441 F HA 0.291 4.815 4.527 -0.005 0.000 0.296 441 F C 1.843 177.758 175.800 0.190 0.000 1.125 441 F CA -0.649 57.531 58.000 0.300 0.000 1.444 441 F CB -0.423 38.808 39.000 0.385 0.000 1.114 441 F HN 0.063 nan 8.300 nan 0.000 0.576 442 F N 0.713 120.798 119.950 0.226 0.000 2.011 442 F HA -0.340 4.184 4.527 -0.005 0.000 0.296 442 F C 2.567 178.192 175.800 -0.291 0.000 1.144 442 F CA 1.817 59.702 58.000 -0.192 0.000 1.185 442 F CB -1.168 37.799 39.000 -0.056 0.000 0.961 442 F HN 0.042 nan 8.300 nan 0.000 0.485 443 Y N 1.559 121.669 120.300 -0.317 0.000 2.069 443 Y HA -0.201 4.346 4.550 -0.005 0.000 0.278 443 Y C -0.785 174.892 175.900 -0.371 0.000 1.175 443 Y CA 2.470 60.318 58.100 -0.420 0.000 1.134 443 Y CB -2.039 36.351 38.460 -0.116 0.000 0.965 443 Y HN 0.107 nan 8.280 nan 0.000 0.498 444 P HA -0.229 nan 4.420 nan 0.000 0.214 444 P C 1.448 178.533 177.300 -0.357 0.000 1.163 444 P CA 2.509 65.474 63.100 -0.225 0.000 0.889 444 P CB -0.095 31.627 31.700 0.037 0.000 0.790 445 K N -0.250 119.941 120.400 -0.348 0.000 2.009 445 K HA -0.174 4.143 4.320 -0.005 0.000 0.210 445 K C 1.924 178.194 176.600 -0.550 0.000 1.049 445 K CA 1.381 57.429 56.287 -0.399 0.000 0.929 445 K CB -1.471 30.745 32.500 -0.474 0.000 0.714 445 K HN -0.058 nan 8.250 nan 0.000 0.440 446 L N 1.361 122.083 121.223 -0.834 0.000 1.990 446 L HA -0.202 4.135 4.340 -0.005 0.000 0.213 446 L C 2.150 178.670 176.870 -0.583 0.000 1.072 446 L CA 2.397 56.756 54.840 -0.801 0.000 0.755 446 L CB -1.018 40.368 42.059 -1.122 0.000 0.889 446 L HN 0.327 nan 8.230 nan 0.000 0.432 447 K N -0.395 119.575 120.400 -0.717 0.000 2.034 447 K HA -0.238 4.079 4.320 -0.005 0.000 0.214 447 K C 2.165 178.559 176.600 -0.343 0.000 1.051 447 K CA 2.413 58.347 56.287 -0.589 0.000 0.931 447 K CB -0.489 31.573 32.500 -0.729 0.000 0.715 447 K HN 0.689 nan 8.250 nan 0.000 0.446 448 S N -1.173 114.348 115.700 -0.299 0.000 2.345 448 S HA -0.012 4.455 4.470 -0.005 0.000 0.219 448 S C 2.073 176.574 174.600 -0.165 0.000 1.031 448 S CA 0.797 58.883 58.200 -0.191 0.000 0.984 448 S CB -0.671 62.439 63.200 -0.151 0.000 0.874 448 S HN 0.422 nan 8.310 nan 0.000 0.451 449 G N 0.753 109.440 108.800 -0.189 0.000 3.233 449 G HA2 0.509 4.466 3.960 -0.005 0.000 0.227 449 G HA3 0.509 4.466 3.960 -0.005 0.000 0.227 449 G C 0.822 175.642 174.900 -0.132 0.000 1.175 449 G CA 0.009 45.023 45.100 -0.143 0.000 0.781 449 G HN 1.090 nan 8.290 nan 0.000 0.542 450 G N -0.383 108.325 108.800 -0.154 0.000 2.740 450 G HA2 -0.364 3.593 3.960 -0.005 0.000 0.250 450 G HA3 -0.364 3.593 3.960 -0.005 0.000 0.250 450 G C 0.586 175.458 174.900 -0.046 0.000 1.358 450 G CA 0.275 45.326 45.100 -0.082 0.000 0.897 450 G HN 0.442 nan 8.290 nan 0.000 0.567 451 Y N 0.623 120.898 120.300 -0.041 0.000 2.151 451 Y HA -0.226 4.320 4.550 -0.006 0.000 0.284 451 Y C 3.187 179.106 175.900 0.031 0.000 1.166 451 Y CA 3.028 61.150 58.100 0.037 0.000 1.163 451 Y CB -0.142 38.349 38.460 0.051 0.000 0.974 451 Y HN 0.500 nan 8.280 nan 0.000 0.511 452 Q N 0.032 119.851 119.800 0.032 0.000 2.112 452 Q HA -0.214 4.122 4.340 -0.005 0.000 0.206 452 Q C 2.567 178.514 176.000 -0.088 0.000 0.987 452 Q CA 1.600 57.391 55.803 -0.020 0.000 0.858 452 Q CB -1.130 27.631 28.738 0.038 0.000 0.905 452 Q HN 0.629 nan 8.270 nan 0.000 0.420 453 A N 0.474 123.222 122.820 -0.121 0.000 2.019 453 A HA -0.088 4.228 4.320 -0.005 0.000 0.219 453 A C 2.029 179.501 177.584 -0.185 0.000 1.164 453 A CA 1.804 53.764 52.037 -0.128 0.000 0.644 453 A CB -0.229 18.660 19.000 -0.185 0.000 0.805 453 A HN 0.294 nan 8.150 nan 0.000 0.449 454 V N -3.768 115.936 119.914 -0.350 0.000 3.477 454 V HA 0.199 4.315 4.120 -0.005 0.000 0.297 454 V C 1.703 177.782 176.094 -0.026 0.000 1.433 454 V CA 0.789 62.795 62.300 -0.490 0.000 1.052 454 V CB -0.365 30.978 31.823 -0.800 0.000 0.895 454 V HN 0.455 nan 8.190 nan 0.000 0.438 455 K N 2.087 122.344 120.400 -0.238 0.000 2.097 455 K HA -0.233 4.084 4.320 -0.005 0.000 0.214 455 K C 1.884 178.548 176.600 0.107 0.000 1.052 455 K CA 2.553 58.669 56.287 -0.285 0.000 0.932 455 K CB -0.143 32.208 32.500 -0.248 0.000 0.716 455 K HN 0.577 nan 8.250 nan 0.000 0.455 456 R N -0.914 119.719 120.500 0.221 0.000 2.335 456 R HA -0.034 4.303 4.340 -0.005 0.000 0.223 456 R C 1.065 177.545 176.300 0.301 0.000 0.940 456 R CA 0.229 56.465 56.100 0.226 0.000 1.086 456 R CB -0.061 30.331 30.300 0.154 0.000 1.073 456 R HN 0.339 nan 8.270 nan 0.000 0.504 457 W N 1.513 122.894 121.300 0.136 0.000 2.584 457 W HA -0.025 4.631 4.660 -0.006 0.000 0.264 457 W C 1.310 177.938 176.519 0.182 0.000 1.264 457 W CA 1.046 58.508 57.345 0.195 0.000 1.306 457 W CB 0.287 29.943 29.460 0.326 0.000 1.110 457 W HN -0.015 nan 8.180 nan 0.000 0.606 458 T N -3.141 111.641 114.554 0.379 0.000 3.393 458 T HA 0.270 4.617 4.350 -0.005 0.000 0.255 458 T C 1.040 175.829 174.700 0.147 0.000 1.008 458 T CA -0.410 61.824 62.100 0.224 0.000 1.053 458 T CB 0.533 69.548 68.868 0.245 0.000 1.120 458 T HN -0.233 nan 8.240 nan 0.000 0.538 459 K N 2.324 122.799 120.400 0.126 0.000 2.031 459 K HA 0.182 4.499 4.320 -0.005 0.000 0.205 459 K C 2.068 178.704 176.600 0.060 0.000 1.049 459 K CA 1.463 57.806 56.287 0.093 0.000 0.939 459 K CB -0.896 31.650 32.500 0.076 0.000 0.717 459 K HN 0.480 nan 8.250 nan 0.000 0.438 460 G N 0.093 108.917 108.800 0.041 0.000 3.279 460 G HA2 0.226 4.182 3.960 -0.005 0.000 0.230 460 G HA3 0.226 4.182 3.960 -0.005 0.000 0.230 460 G C -0.745 174.162 174.900 0.011 0.000 1.230 460 G CA 0.167 45.282 45.100 0.025 0.000 0.891 460 G HN 0.149 nan 8.290 nan 0.000 0.518 461 V N -0.515 119.401 119.914 0.004 0.000 3.147 461 V HA 0.496 4.613 4.120 -0.005 0.000 0.299 461 V C -1.785 174.290 176.094 -0.031 0.000 1.302 461 V CA -1.279 60.998 62.300 -0.038 0.000 1.015 461 V CB 2.497 34.247 31.823 -0.121 0.000 1.086 461 V HN 0.111 nan 8.190 nan 0.000 0.437 462 N N 4.605 123.287 118.700 -0.029 0.000 2.527 462 N HA 0.349 5.086 4.740 -0.005 0.000 0.236 462 N C 0.821 176.307 175.510 -0.041 0.000 0.999 462 N CA -0.200 52.868 53.050 0.030 0.000 0.935 462 N CB 0.906 39.440 38.487 0.079 0.000 1.132 462 N HN 0.740 nan 8.380 nan 0.000 0.511 463 L N 2.199 123.352 121.223 -0.117 0.000 2.013 463 L HA -0.210 4.127 4.340 -0.005 0.000 0.212 463 L C 1.170 177.881 176.870 -0.265 0.000 1.073 463 L CA 1.532 56.188 54.840 -0.306 0.000 0.753 463 L CB -0.316 41.485 42.059 -0.429 0.000 0.890 463 L HN 0.497 nan 8.230 nan 0.000 0.432 464 F N -0.513 119.469 119.950 0.053 0.000 2.546 464 F HA -0.128 4.396 4.527 -0.005 0.000 0.298 464 F C 2.299 178.135 175.800 0.060 0.000 1.120 464 F CA 0.687 58.737 58.000 0.084 0.000 1.456 464 F CB -0.362 38.693 39.000 0.092 0.000 1.088 464 F HN 0.124 nan 8.300 nan 0.000 0.572 465 E N -0.363 119.930 120.200 0.155 0.000 2.478 465 E HA -0.029 4.318 4.350 -0.005 0.000 0.194 465 E C 1.060 177.695 176.600 0.058 0.000 1.045 465 E CA -0.052 56.407 56.400 0.100 0.000 0.868 465 E CB 0.230 29.971 29.700 0.069 0.000 0.885 465 E HN 0.325 nan 8.360 nan 0.000 0.505 466 Q N 0.082 119.901 119.800 0.031 0.000 2.397 466 Q HA 0.094 4.431 4.340 -0.005 0.000 0.193 466 Q C 0.889 176.921 176.000 0.053 0.000 1.083 466 Q CA 0.492 56.309 55.803 0.024 0.000 1.108 466 Q CB 0.558 29.292 28.738 -0.007 0.000 1.172 466 Q HN 0.157 nan 8.270 nan 0.000 0.617 467 E N -0.680 119.553 120.200 0.056 0.000 2.354 467 E HA 0.294 4.641 4.350 -0.005 0.000 0.203 467 E C -0.025 176.618 176.600 0.072 0.000 0.841 467 E CA 0.170 56.607 56.400 0.062 0.000 1.046 467 E CB 1.030 30.762 29.700 0.054 0.000 1.040 467 E HN 0.360 nan 8.360 nan 0.000 0.504 468 I N 1.993 122.606 120.570 0.071 0.000 2.534 468 I HA 0.357 4.524 4.170 -0.005 0.000 0.288 468 I C -1.006 175.162 176.117 0.085 0.000 1.077 468 I CA -0.621 60.727 61.300 0.079 0.000 1.051 468 I CB 2.358 40.396 38.000 0.063 0.000 1.234 468 I HN -0.081 nan 8.210 nan 0.000 0.425 469 I N 6.722 127.362 120.570 0.117 0.000 2.378 469 I HA 0.404 4.571 4.170 -0.005 0.000 0.291 469 I C -0.634 175.571 176.117 0.147 0.000 0.992 469 I CA -0.546 60.841 61.300 0.145 0.000 1.154 469 I CB 1.634 39.767 38.000 0.222 0.000 1.315 469 I HN 0.281 nan 8.210 nan 0.000 0.448 470 L N 7.044 128.327 121.223 0.100 0.000 2.282 470 L HA 0.551 4.888 4.340 -0.005 0.000 0.288 470 L C -0.717 176.254 176.870 0.168 0.000 1.033 470 L CA -0.827 54.071 54.840 0.097 0.000 0.807 470 L CB 1.702 43.776 42.059 0.024 0.000 1.209 470 L HN 0.288 nan 8.230 nan 0.000 0.423 471 V N 4.369 124.386 119.914 0.172 0.000 2.357 471 V HA 0.301 4.418 4.120 -0.005 0.000 0.281 471 V C -2.331 173.845 176.094 0.136 0.000 1.015 471 V CA -1.747 60.672 62.300 0.198 0.000 0.827 471 V CB 1.520 33.441 31.823 0.164 0.000 1.018 471 V HN 0.585 nan 8.190 nan 0.000 0.432 472 P HA 0.330 nan 4.420 nan 0.000 0.271 472 P C -0.515 176.896 177.300 0.186 0.000 1.220 472 P CA 0.141 63.320 63.100 0.133 0.000 0.768 472 P CB 0.608 32.361 31.700 0.088 0.000 0.848 473 I N 3.406 124.073 120.570 0.161 0.000 2.355 473 I HA 0.203 4.370 4.170 -0.005 0.000 0.288 473 I C 0.478 176.674 176.117 0.131 0.000 0.999 473 I CA -0.577 60.763 61.300 0.068 0.000 1.163 473 I CB 0.939 38.868 38.000 -0.118 0.000 1.316 473 I HN 0.398 nan 8.210 nan 0.000 0.454 474 H N 7.999 127.096 119.070 0.045 0.000 2.685 474 H HA 0.405 4.958 4.556 -0.006 0.000 0.286 474 H C -0.576 174.651 175.328 -0.168 0.000 1.102 474 H CA -0.484 55.428 56.048 -0.226 0.000 1.254 474 H CB 0.638 30.210 29.762 -0.317 0.000 1.397 474 H HN 0.578 nan 8.280 nan 0.000 0.473 475 R N 3.077 123.244 120.500 -0.555 0.000 2.596 475 R HA 0.203 4.539 4.340 -0.005 0.000 0.267 475 R C 0.021 176.022 176.300 -0.498 0.000 1.026 475 R CA -1.006 54.906 56.100 -0.315 0.000 1.087 475 R CB 1.672 31.893 30.300 -0.132 0.000 1.132 475 R HN 0.483 nan 8.270 nan 0.000 0.531 476 K N 1.344 121.620 120.400 -0.207 0.000 2.530 476 K HA -0.093 4.224 4.320 -0.005 0.000 0.280 476 K C 0.782 177.277 176.600 -0.174 0.000 1.004 476 K CA 0.834 57.034 56.287 -0.146 0.000 1.071 476 K CB 0.285 32.767 32.500 -0.030 0.000 0.876 476 K HN 0.636 nan 8.250 nan 0.000 0.487 477 V N 0.214 120.038 119.914 -0.152 0.000 1.999 477 V HA -0.309 3.807 4.120 -0.005 0.000 0.091 477 V C -0.416 175.510 176.094 -0.279 0.000 0.455 477 V CA 1.883 64.148 62.300 -0.059 0.000 1.384 477 V CB -2.838 29.059 31.823 0.124 0.000 1.636 477 V HN 1.149 nan 8.190 nan 0.000 0.895 478 H N -2.518 116.189 119.070 -0.604 0.000 3.123 478 H HA 0.423 4.976 4.556 -0.006 0.000 0.346 478 H C -1.179 173.839 175.328 -0.516 0.000 1.138 478 H CA -0.723 54.982 56.048 -0.572 0.000 1.273 478 H CB 0.335 29.875 29.762 -0.369 0.000 1.926 478 H HN 0.295 nan 8.280 nan 0.000 0.524 479 W N 2.732 123.726 121.300 -0.509 0.000 2.261 479 W HA 0.516 5.174 4.660 -0.004 0.000 0.323 479 W C 0.659 176.869 176.519 -0.516 0.000 1.243 479 W CA -0.112 56.980 57.345 -0.422 0.000 1.210 479 W CB 1.317 30.660 29.460 -0.195 0.000 1.149 479 W HN 0.585 nan 8.180 nan 0.000 0.562 480 S N 1.867 117.522 115.700 -0.074 0.000 2.685 480 S HA 0.790 5.257 4.470 -0.005 0.000 0.282 480 S C -1.995 172.592 174.600 -0.021 0.000 1.159 480 S CA -0.693 57.434 58.200 -0.122 0.000 0.833 480 S CB 1.116 64.223 63.200 -0.154 0.000 1.151 480 S HN 0.374 nan 8.310 nan 0.000 0.485 481 L N 1.881 123.038 121.223 -0.111 0.000 2.409 481 L HA 0.872 5.209 4.340 -0.005 0.000 0.262 481 L C -1.735 175.093 176.870 -0.069 0.000 0.992 481 L CA -0.426 54.397 54.840 -0.028 0.000 0.817 481 L CB 2.004 44.102 42.059 0.065 0.000 1.350 481 L HN 0.489 nan 8.230 nan 0.000 0.411 482 V N 4.214 124.153 119.914 0.042 0.000 2.638 482 V HA 0.614 4.731 4.120 -0.005 0.000 0.306 482 V C -0.914 175.241 176.094 0.102 0.000 1.052 482 V CA -0.622 61.737 62.300 0.097 0.000 0.885 482 V CB 2.225 34.126 31.823 0.130 0.000 0.999 482 V HN 0.533 nan 8.190 nan 0.000 0.424 483 V N 6.421 126.398 119.914 0.105 0.000 2.417 483 V HA 0.537 4.654 4.120 -0.005 0.000 0.291 483 V C -0.267 175.919 176.094 0.153 0.000 1.024 483 V CA -0.444 61.925 62.300 0.115 0.000 0.861 483 V CB 1.750 33.625 31.823 0.086 0.000 0.985 483 V HN 0.671 nan 8.190 nan 0.000 0.436 484 I N 3.901 124.576 120.570 0.174 0.000 2.339 484 I HA 0.378 4.545 4.170 -0.005 0.000 0.290 484 I C -0.372 175.864 176.117 0.198 0.000 0.994 484 I CA -0.186 61.248 61.300 0.224 0.000 1.191 484 I CB 1.508 39.657 38.000 0.249 0.000 1.343 484 I HN 0.508 nan 8.210 nan 0.000 0.458 485 D N 7.290 127.807 120.400 0.195 0.000 2.473 485 D HA 0.254 4.891 4.640 -0.005 0.000 0.226 485 D C 1.042 177.408 176.300 0.110 0.000 1.089 485 D CA -0.265 53.811 54.000 0.128 0.000 0.883 485 D CB 1.227 42.076 40.800 0.083 0.000 1.029 485 D HN 0.478 nan 8.370 nan 0.000 0.517 486 L N 2.775 124.080 121.223 0.138 0.000 2.079 486 L HA -0.181 4.156 4.340 -0.005 0.000 0.210 486 L C 2.449 179.324 176.870 0.008 0.000 1.081 486 L CA 0.961 55.883 54.840 0.136 0.000 0.752 486 L CB -0.184 41.978 42.059 0.172 0.000 0.896 486 L HN 0.272 nan 8.230 nan 0.000 0.433 487 R N 0.920 121.428 120.500 0.013 0.000 2.105 487 R HA -0.154 4.183 4.340 -0.005 0.000 0.239 487 R C 1.517 177.775 176.300 -0.069 0.000 1.135 487 R CA 1.466 57.557 56.100 -0.014 0.000 0.967 487 R CB -0.181 30.124 30.300 0.007 0.000 0.861 487 R HN 0.481 nan 8.270 nan 0.000 0.442 488 K N 0.373 120.719 120.400 -0.090 0.000 2.478 488 K HA 0.163 4.480 4.320 -0.005 0.000 0.205 488 K C -0.465 175.978 176.600 -0.260 0.000 1.033 488 K CA -0.387 55.821 56.287 -0.131 0.000 1.091 488 K CB 0.775 33.239 32.500 -0.061 0.000 0.844 488 K HN -0.175 nan 8.250 nan 0.000 0.507 489 K N 0.851 120.957 120.400 -0.490 0.000 3.730 489 K HA -0.212 4.105 4.320 -0.005 0.000 0.276 489 K C -0.576 175.723 176.600 -0.502 0.000 0.904 489 K CA 0.702 56.252 56.287 -1.227 0.000 0.741 489 K CB -2.325 29.345 32.500 -1.384 0.000 1.542 489 K HN 0.591 nan 8.250 nan 0.000 0.446 490 C N 0.825 120.120 119.300 -0.007 0.000 2.880 490 C HA 0.652 5.109 4.460 -0.005 0.000 0.320 490 C C -1.134 174.065 174.990 0.349 0.000 1.176 490 C CA -1.094 58.070 59.018 0.243 0.000 1.390 490 C CB 1.129 28.935 27.740 0.111 0.000 1.846 490 C HN 0.438 nan 8.230 nan 0.000 0.478 491 L N 4.659 126.108 121.223 0.377 0.000 2.313 491 L HA 0.633 4.970 4.340 -0.005 0.000 0.283 491 L C -0.082 176.947 176.870 0.265 0.000 1.013 491 L CA 0.137 55.160 54.840 0.306 0.000 0.816 491 L CB 1.351 43.574 42.059 0.273 0.000 1.236 491 L HN 0.621 nan 8.230 nan 0.000 0.419 492 K N 2.497 123.022 120.400 0.209 0.000 2.376 492 K HA 0.381 4.697 4.320 -0.005 0.000 0.257 492 K C -1.761 174.938 176.600 0.166 0.000 0.939 492 K CA -0.729 55.667 56.287 0.183 0.000 0.809 492 K CB 1.278 33.857 32.500 0.131 0.000 1.121 492 K HN 0.485 nan 8.250 nan 0.000 0.425 493 Y N 5.442 125.753 120.300 0.018 0.000 2.342 493 Y HA 0.398 4.945 4.550 -0.004 0.000 0.338 493 Y C -1.643 174.217 175.900 -0.067 0.000 0.965 493 Y CA -0.819 57.265 58.100 -0.027 0.000 1.159 493 Y CB 0.644 39.082 38.460 -0.037 0.000 1.157 493 Y HN 0.442 nan 8.280 nan 0.000 0.486 494 L N 6.199 127.042 121.223 -0.634 0.000 2.329 494 L HA 0.508 4.845 4.340 -0.005 0.000 0.279 494 L C -0.795 175.679 176.870 -0.660 0.000 1.014 494 L CA -0.538 53.941 54.840 -0.602 0.000 0.814 494 L CB 1.760 43.422 42.059 -0.662 0.000 1.257 494 L HN 0.594 nan 8.230 nan 0.000 0.424 495 D N 0.043 120.226 120.400 -0.362 0.000 2.763 495 D HA 0.146 4.782 4.640 -0.005 0.000 0.235 495 D C 0.328 176.661 176.300 0.055 0.000 1.334 495 D CA -0.165 53.764 54.000 -0.118 0.000 0.950 495 D CB 1.980 42.736 40.800 -0.073 0.000 1.433 495 D HN 0.533 nan 8.370 nan 0.000 0.580 496 S N 2.555 118.322 115.700 0.112 0.000 2.660 496 S HA 0.029 4.496 4.470 -0.005 0.000 0.228 496 S C 1.188 175.663 174.600 -0.208 0.000 0.966 496 S CA 0.157 58.272 58.200 -0.141 0.000 0.940 496 S CB -0.126 62.661 63.200 -0.689 0.000 0.773 496 S HN 0.580 nan 8.310 nan 0.000 0.535 497 M N 1.131 120.686 119.600 -0.074 0.000 2.692 497 M HA 0.327 4.803 4.480 -0.005 0.000 0.372 497 M C 0.871 177.136 176.300 -0.057 0.000 1.192 497 M CA -0.039 55.195 55.300 -0.111 0.000 0.928 497 M CB 0.819 33.301 32.600 -0.197 0.000 1.366 497 M HN 0.435 nan 8.290 nan 0.000 0.517 498 G N 1.746 110.534 108.800 -0.021 0.000 2.390 498 G HA2 -0.226 3.730 3.960 -0.005 0.000 0.299 498 G HA3 -0.226 3.730 3.960 -0.005 0.000 0.299 498 G C 0.048 174.979 174.900 0.052 0.000 1.002 498 G CA 0.329 45.435 45.100 0.010 0.000 0.979 498 G HN 0.512 nan 8.290 nan 0.000 0.513 499 Q N -0.911 118.962 119.800 0.122 0.000 2.189 499 Q HA 0.545 4.882 4.340 -0.005 0.000 0.193 499 Q C 0.285 176.437 176.000 0.254 0.000 1.034 499 Q CA -0.326 55.584 55.803 0.178 0.000 1.062 499 Q CB 0.791 29.680 28.738 0.252 0.000 1.118 499 Q HN 0.186 nan 8.270 nan 0.000 0.569 500 K N -0.035 120.486 120.400 0.203 0.000 2.259 500 K HA 0.442 4.759 4.320 -0.005 0.000 0.252 500 K C 0.156 176.627 176.600 -0.215 0.000 0.936 500 K CA -0.505 55.879 56.287 0.161 0.000 0.810 500 K CB 1.839 34.492 32.500 0.254 0.000 1.143 500 K HN 0.851 nan 8.250 nan 0.000 0.427 501 G N 2.211 110.694 108.800 -0.529 0.000 3.502 501 G HA2 -0.039 3.918 3.960 -0.005 0.000 0.267 501 G HA3 -0.039 3.918 3.960 -0.005 0.000 0.267 501 G C 1.042 175.645 174.900 -0.494 0.000 1.090 501 G CA -0.131 44.286 45.100 -1.139 0.000 0.795 501 G HN 0.719 nan 8.290 nan 0.000 0.535 502 H N 1.105 120.044 119.070 -0.218 0.000 2.522 502 H HA -0.280 4.272 4.556 -0.006 0.000 0.289 502 H C 2.155 177.428 175.328 -0.092 0.000 1.070 502 H CA 1.566 57.566 56.048 -0.080 0.000 1.128 502 H CB -0.641 29.092 29.762 -0.048 0.000 1.440 502 H HN 0.361 nan 8.280 nan 0.000 0.651 503 R N 1.026 121.305 120.500 -0.367 0.000 2.096 503 R HA -0.105 4.232 4.340 -0.005 0.000 0.240 503 R C 2.962 179.145 176.300 -0.194 0.000 1.139 503 R CA 1.955 57.928 56.100 -0.212 0.000 0.952 503 R CB -0.273 29.904 30.300 -0.205 0.000 0.854 503 R HN 0.424 nan 8.270 nan 0.000 0.436 504 I N 0.239 120.633 120.570 -0.293 0.000 2.145 504 I HA -0.455 3.711 4.170 -0.005 0.000 0.244 504 I C 2.583 178.621 176.117 -0.131 0.000 1.075 504 I CA 1.509 62.692 61.300 -0.194 0.000 1.332 504 I CB -0.489 37.235 38.000 -0.460 0.000 1.033 504 I HN 0.395 nan 8.210 nan 0.000 0.410 505 C N 0.237 119.423 119.300 -0.190 0.000 2.429 505 C HA -0.149 4.308 4.460 -0.005 0.000 0.277 505 C C 2.760 177.627 174.990 -0.206 0.000 1.262 505 C CA 0.737 59.664 59.018 -0.153 0.000 1.733 505 C CB -0.990 26.664 27.740 -0.143 0.000 2.010 505 C HN 0.490 nan 8.230 nan 0.000 0.483 506 E N 0.597 120.662 120.200 -0.225 0.000 2.038 506 E HA -0.196 4.151 4.350 -0.005 0.000 0.195 506 E C 1.945 178.489 176.600 -0.093 0.000 1.000 506 E CA 1.453 57.740 56.400 -0.188 0.000 0.803 506 E CB -0.199 29.433 29.700 -0.113 0.000 0.750 506 E HN 0.627 nan 8.360 nan 0.000 0.448 507 I N 1.083 121.625 120.570 -0.045 0.000 2.151 507 I HA -0.346 3.821 4.170 -0.005 0.000 0.243 507 I C 2.548 178.689 176.117 0.040 0.000 1.080 507 I CA 1.124 62.419 61.300 -0.008 0.000 1.339 507 I CB -0.382 37.623 38.000 0.009 0.000 1.039 507 I HN 0.167 nan 8.210 nan 0.000 0.409 508 L N -0.135 121.128 121.223 0.066 0.000 2.017 508 L HA -0.222 4.115 4.340 -0.005 0.000 0.208 508 L C 2.638 179.573 176.870 0.108 0.000 1.073 508 L CA 1.076 55.988 54.840 0.121 0.000 0.745 508 L CB -0.516 41.605 42.059 0.105 0.000 0.894 508 L HN 0.282 nan 8.230 nan 0.000 0.432 509 L N 0.044 121.254 121.223 -0.022 0.000 2.013 509 L HA -0.282 4.054 4.340 -0.005 0.000 0.212 509 L C 2.605 179.411 176.870 -0.106 0.000 1.073 509 L CA 1.873 56.638 54.840 -0.125 0.000 0.753 509 L CB -0.589 41.358 42.059 -0.185 0.000 0.890 509 L HN 0.234 nan 8.230 nan 0.000 0.432 510 Q N -1.124 118.642 119.800 -0.057 0.000 2.077 510 Q HA -0.331 4.006 4.340 -0.005 0.000 0.206 510 Q C 2.207 178.202 176.000 -0.009 0.000 0.989 510 Q CA 2.531 58.306 55.803 -0.047 0.000 0.853 510 Q CB -0.980 27.744 28.738 -0.023 0.000 0.907 510 Q HN 0.681 nan 8.270 nan 0.000 0.418 511 Y N 0.246 120.535 120.300 -0.017 0.000 2.102 511 Y HA -0.272 4.275 4.550 -0.006 0.000 0.280 511 Y C 1.735 177.688 175.900 0.088 0.000 1.178 511 Y CA 2.132 60.285 58.100 0.088 0.000 1.146 511 Y CB -0.463 38.067 38.460 0.117 0.000 0.968 511 Y HN 0.202 nan 8.280 nan 0.000 0.504 512 L N -0.088 121.052 121.223 -0.138 0.000 2.042 512 L HA -0.260 4.077 4.340 -0.005 0.000 0.210 512 L C 2.632 179.422 176.870 -0.133 0.000 1.076 512 L CA 1.829 56.564 54.840 -0.175 0.000 0.749 512 L CB -0.818 41.153 42.059 -0.147 0.000 0.893 512 L HN 0.282 nan 8.230 nan 0.000 0.432 513 Q N 0.568 120.254 119.800 -0.190 0.000 2.077 513 Q HA -0.238 4.098 4.340 -0.005 0.000 0.206 513 Q C 1.704 177.557 176.000 -0.244 0.000 0.989 513 Q CA 2.153 57.841 55.803 -0.192 0.000 0.853 513 Q CB -0.186 28.447 28.738 -0.174 0.000 0.907 513 Q HN 0.454 nan 8.270 nan 0.000 0.418 514 D N 0.018 120.200 120.400 -0.364 0.000 2.077 514 D HA -0.155 4.481 4.640 -0.005 0.000 0.196 514 D C 1.773 177.681 176.300 -0.652 0.000 0.986 514 D CA 1.183 54.792 54.000 -0.651 0.000 0.829 514 D CB -0.324 39.820 40.800 -1.094 0.000 0.983 514 D HN 0.349 nan 8.370 nan 0.000 0.453 515 E N 0.660 120.559 120.200 -0.500 0.000 2.130 515 E HA -0.170 4.177 4.350 -0.005 0.000 0.196 515 E C 2.046 178.685 176.600 0.066 0.000 0.998 515 E CA 0.690 57.054 56.400 -0.059 0.000 0.806 515 E CB -0.129 29.526 29.700 -0.074 0.000 0.738 515 E HN 0.094 nan 8.360 nan 0.000 0.459 516 S N 0.442 116.161 115.700 0.031 0.000 2.345 516 S HA -0.166 4.301 4.470 -0.005 0.000 0.220 516 S C 1.983 176.490 174.600 -0.156 0.000 1.031 516 S CA 1.731 59.835 58.200 -0.160 0.000 0.996 516 S CB -0.096 62.867 63.200 -0.395 0.000 0.882 516 S HN 0.214 nan 8.310 nan 0.000 0.445 517 K N -0.295 120.006 120.400 -0.165 0.000 2.147 517 K HA -0.085 4.232 4.320 -0.005 0.000 0.205 517 K C 1.812 178.349 176.600 -0.105 0.000 1.049 517 K CA 1.753 57.957 56.287 -0.138 0.000 0.936 517 K CB -0.354 32.054 32.500 -0.152 0.000 0.722 517 K HN 0.396 nan 8.250 nan 0.000 0.446 518 T N 0.888 115.374 114.554 -0.113 0.000 2.781 518 T HA 0.017 4.364 4.350 -0.005 0.000 0.252 518 T C 1.617 176.341 174.700 0.040 0.000 1.039 518 T CA 0.692 62.774 62.100 -0.030 0.000 1.147 518 T CB 0.049 68.921 68.868 0.006 0.000 0.865 518 T HN 0.124 nan 8.240 nan 0.000 0.423 519 K N 1.419 121.864 120.400 0.076 0.000 2.228 519 K HA 0.059 4.375 4.320 -0.005 0.000 0.202 519 K C 1.822 178.453 176.600 0.053 0.000 1.051 519 K CA 0.841 57.187 56.287 0.099 0.000 0.960 519 K CB 0.018 32.617 32.500 0.165 0.000 0.743 519 K HN 0.492 nan 8.250 nan 0.000 0.458 520 R N 0.007 120.508 120.500 0.002 0.000 2.590 520 R HA 0.180 4.517 4.340 -0.005 0.000 0.410 520 R C -0.292 175.975 176.300 -0.054 0.000 1.010 520 R CA -0.238 55.844 56.100 -0.029 0.000 1.155 520 R CB -0.615 29.648 30.300 -0.063 0.000 1.455 520 R HN 0.002 nan 8.270 nan 0.000 0.567 521 N N 2.026 120.697 118.700 -0.048 0.000 2.629 521 N HA -0.217 4.520 4.740 -0.005 0.000 0.278 521 N C -1.410 174.059 175.510 -0.069 0.000 1.102 521 N CA 1.118 54.137 53.050 -0.051 0.000 0.759 521 N CB -0.390 38.080 38.487 -0.029 0.000 0.911 521 N HN 0.713 nan 8.380 nan 0.000 0.553 522 S N 0.686 116.328 115.700 -0.098 0.000 2.604 522 S HA 0.238 4.704 4.470 -0.005 0.000 0.296 522 S C -1.229 173.295 174.600 -0.126 0.000 1.097 522 S CA -1.135 57.004 58.200 -0.102 0.000 0.883 522 S CB 1.333 64.469 63.200 -0.108 0.000 1.081 522 S HN 0.179 nan 8.310 nan 0.000 0.448 523 D N 1.139 121.485 120.400 -0.091 0.000 2.360 523 D HA 0.553 5.189 4.640 -0.005 0.000 0.242 523 D C -0.193 176.062 176.300 -0.075 0.000 1.184 523 D CA -0.077 53.872 54.000 -0.084 0.000 0.930 523 D CB 0.291 41.061 40.800 -0.051 0.000 1.161 523 D HN 0.428 nan 8.370 nan 0.000 0.447 524 L N 1.585 122.774 121.223 -0.057 0.000 2.322 524 L HA 0.241 4.578 4.340 -0.005 0.000 0.279 524 L C 0.073 177.007 176.870 0.106 0.000 1.036 524 L CA -0.589 54.266 54.840 0.025 0.000 0.807 524 L CB 1.118 43.134 42.059 -0.073 0.000 1.226 524 L HN 0.244 nan 8.230 nan 0.000 0.433 525 N N 2.983 121.817 118.700 0.223 0.000 2.739 525 N HA 0.077 4.814 4.740 -0.005 0.000 0.266 525 N C 0.840 176.554 175.510 0.339 0.000 1.168 525 N CA 0.191 53.362 53.050 0.202 0.000 1.055 525 N CB -0.079 38.497 38.487 0.149 0.000 1.393 525 N HN 0.620 nan 8.380 nan 0.000 0.514 526 L N 1.292 122.653 121.223 0.230 0.000 2.357 526 L HA -0.218 4.118 4.340 -0.005 0.000 0.220 526 L C 1.602 178.632 176.870 0.267 0.000 1.123 526 L CA 0.531 55.510 54.840 0.231 0.000 0.782 526 L CB -0.320 41.790 42.059 0.085 0.000 0.910 526 L HN 0.452 nan 8.230 nan 0.000 0.442 527 L N -0.016 121.327 121.223 0.200 0.000 2.109 527 L HA -0.174 4.163 4.340 -0.005 0.000 0.207 527 L C 2.500 179.458 176.870 0.147 0.000 1.086 527 L CA 1.639 56.566 54.840 0.145 0.000 0.760 527 L CB -0.498 41.616 42.059 0.092 0.000 0.910 527 L HN 0.409 nan 8.230 nan 0.000 0.437 528 E N -2.463 117.828 120.200 0.150 0.000 2.494 528 E HA -0.107 4.239 4.350 -0.005 0.000 0.193 528 E C -0.261 176.322 176.600 -0.027 0.000 1.074 528 E CA -0.200 56.218 56.400 0.029 0.000 0.867 528 E CB -0.153 29.513 29.700 -0.057 0.000 0.924 528 E HN 0.290 nan 8.360 nan 0.000 0.502 529 W N 1.691 123.038 121.300 0.079 0.000 2.512 529 W HA 0.387 5.044 4.660 -0.005 0.000 0.335 529 W C -0.028 176.568 176.519 0.128 0.000 1.088 529 W CA -0.266 57.145 57.345 0.110 0.000 1.236 529 W CB 1.865 31.401 29.460 0.126 0.000 1.307 529 W HN -0.124 nan 8.180 nan 0.000 0.567 530 T N -1.151 113.643 114.554 0.401 0.000 2.868 530 T HA 0.506 4.853 4.350 -0.005 0.000 0.306 530 T C -1.171 173.744 174.700 0.358 0.000 1.224 530 T CA -1.039 61.224 62.100 0.273 0.000 1.012 530 T CB 1.878 70.811 68.868 0.109 0.000 1.221 530 T HN 0.522 nan 8.240 nan 0.000 0.499 531 H N 0.348 119.531 119.070 0.189 0.000 3.240 531 H HA 0.402 4.954 4.556 -0.006 0.000 0.326 531 H C -1.414 174.022 175.328 0.179 0.000 1.015 531 H CA -0.599 55.559 56.048 0.183 0.000 1.504 531 H CB 0.601 30.454 29.762 0.150 0.000 1.754 531 H HN 0.896 nan 8.280 nan 0.000 0.505 532 H N 2.687 121.825 119.070 0.113 0.000 2.472 532 H HA 0.332 4.884 4.556 -0.006 0.000 0.335 532 H C -0.867 174.535 175.328 0.123 0.000 1.136 532 H CA -0.345 55.744 56.048 0.068 0.000 1.264 532 H CB 2.002 31.785 29.762 0.035 0.000 1.486 532 H HN 0.539 nan 8.280 nan 0.000 0.517 533 S N 6.198 121.564 115.700 -0.557 0.000 2.532 533 S HA 0.218 4.685 4.470 -0.005 0.000 0.318 533 S C 0.036 174.301 174.600 -0.558 0.000 1.083 533 S CA -0.998 57.032 58.200 -0.283 0.000 1.131 533 S CB -0.282 62.880 63.200 -0.063 0.000 0.973 533 S HN 0.504 nan 8.310 nan 0.000 0.468 534 M N 4.608 124.034 119.600 -0.289 0.000 2.336 534 M HA 0.046 4.523 4.480 -0.005 0.000 0.371 534 M C 0.506 176.720 176.300 -0.144 0.000 1.542 534 M CA 0.952 56.175 55.300 -0.129 0.000 0.959 534 M CB -0.841 31.691 32.600 -0.114 0.000 2.033 534 M HN 0.492 nan 8.290 nan 0.000 0.472 535 K N 4.789 125.099 120.400 -0.150 0.000 2.118 535 K HA 0.251 4.568 4.320 -0.005 0.000 0.264 535 K C -1.602 174.890 176.600 -0.180 0.000 1.000 535 K CA -1.660 54.547 56.287 -0.133 0.000 0.929 535 K CB 0.407 32.873 32.500 -0.057 0.000 1.021 535 K HN 0.240 nan 8.250 nan 0.000 0.463 536 P HA -0.254 nan 4.420 nan 0.000 0.219 536 P C 0.741 178.040 177.300 -0.001 0.000 1.153 536 P CA 1.545 64.640 63.100 -0.009 0.000 0.865 536 P CB -0.066 31.663 31.700 0.048 0.000 0.788 537 H N -1.555 117.521 119.070 0.010 0.000 2.547 537 H HA 0.169 4.722 4.556 -0.005 0.000 0.266 537 H C 1.050 176.385 175.328 0.011 0.000 0.988 537 H CA 0.629 56.683 56.048 0.011 0.000 1.147 537 H CB -0.353 29.417 29.762 0.015 0.000 1.365 537 H HN 0.273 nan 8.280 nan 0.000 0.589 538 E N 1.276 121.258 120.200 -0.363 0.000 2.251 538 E HA 0.199 4.545 4.350 -0.005 0.000 0.194 538 E C 0.938 177.461 176.600 -0.128 0.000 0.964 538 E CA 0.372 56.629 56.400 -0.238 0.000 0.868 538 E CB 0.796 30.340 29.700 -0.260 0.000 0.828 538 E HN 0.537 nan 8.360 nan 0.000 0.481 539 I N -1.176 119.320 120.570 -0.123 0.000 2.892 539 I HA 0.484 4.651 4.170 -0.005 0.000 0.306 539 I C -2.722 173.389 176.117 -0.009 0.000 1.078 539 I CA -3.223 58.018 61.300 -0.099 0.000 1.032 539 I CB 1.885 39.769 38.000 -0.194 0.000 1.229 539 I HN -0.313 nan 8.210 nan 0.000 0.435 540 P HA 0.099 nan 4.420 nan 0.000 0.268 540 P C -1.289 176.122 177.300 0.185 0.000 1.204 540 P CA 0.088 63.258 63.100 0.116 0.000 0.768 540 P CB 0.879 32.620 31.700 0.068 0.000 0.842 541 Q N 1.383 121.201 119.800 0.029 0.000 2.257 541 Q HA 0.226 4.563 4.340 -0.005 0.000 0.262 541 Q C 0.429 176.215 176.000 -0.356 0.000 0.997 541 Q CA -0.687 55.006 55.803 -0.185 0.000 0.873 541 Q CB 1.619 30.294 28.738 -0.105 0.000 1.312 541 Q HN 0.531 nan 8.270 nan 0.000 0.450 542 Q N 0.727 120.096 119.800 -0.719 0.000 2.340 542 Q HA 0.266 4.603 4.340 -0.005 0.000 0.249 542 Q C -0.134 175.758 176.000 -0.180 0.000 0.957 542 Q CA -0.085 55.382 55.803 -0.560 0.000 0.882 542 Q CB 0.716 29.059 28.738 -0.658 0.000 1.235 542 Q HN 0.648 nan 8.270 nan 0.000 0.439 543 L N 0.952 122.146 121.223 -0.048 0.000 2.515 543 L HA 0.146 4.483 4.340 -0.005 0.000 0.223 543 L C 0.099 176.992 176.870 0.039 0.000 1.079 543 L CA 0.001 54.835 54.840 -0.010 0.000 0.857 543 L CB -0.117 41.937 42.059 -0.009 0.000 1.050 543 L HN 0.752 nan 8.230 nan 0.000 0.476 544 N N -0.900 117.846 118.700 0.078 0.000 2.384 544 N HA 0.294 5.031 4.740 -0.005 0.000 0.301 544 N C 0.682 176.266 175.510 0.124 0.000 1.133 544 N CA -0.409 52.736 53.050 0.157 0.000 0.853 544 N CB 1.232 39.894 38.487 0.293 0.000 1.241 544 N HN -0.056 nan 8.380 nan 0.000 0.502 545 G N -0.733 108.162 108.800 0.158 0.000 3.155 545 G HA2 -0.016 3.940 3.960 -0.005 0.000 0.213 545 G HA3 -0.016 3.940 3.960 -0.005 0.000 0.213 545 G C 0.120 175.103 174.900 0.138 0.000 1.196 545 G CA -0.116 45.058 45.100 0.122 0.000 0.846 545 G HN 0.550 nan 8.290 nan 0.000 0.516 546 S N -0.099 115.716 115.700 0.191 0.000 2.520 546 S HA 0.063 4.529 4.470 -0.005 0.000 0.219 546 S C 1.121 175.748 174.600 0.046 0.000 1.028 546 S CA -0.218 58.080 58.200 0.163 0.000 0.921 546 S CB 0.374 63.842 63.200 0.446 0.000 0.844 546 S HN 0.305 nan 8.310 nan 0.000 0.495 547 D N 1.797 122.249 120.400 0.086 0.000 2.328 547 D HA 0.044 4.681 4.640 -0.005 0.000 0.226 547 D C 1.929 178.348 176.300 0.200 0.000 1.066 547 D CA 0.215 54.309 54.000 0.156 0.000 0.861 547 D CB -0.403 40.577 40.800 0.300 0.000 0.912 547 D HN 0.545 nan 8.370 nan 0.000 0.521 548 C N -0.171 119.166 119.300 0.063 0.000 2.396 548 C HA -0.106 4.351 4.460 -0.005 0.000 0.277 548 C C 2.721 177.782 174.990 0.118 0.000 1.231 548 C CA 0.874 59.941 59.018 0.082 0.000 1.775 548 C CB -1.404 26.386 27.740 0.083 0.000 2.036 548 C HN 0.309 nan 8.230 nan 0.000 0.484 549 G N 0.511 109.373 108.800 0.103 0.000 2.421 549 G HA2 -0.097 3.859 3.960 -0.005 0.000 0.216 549 G HA3 -0.097 3.859 3.960 -0.005 0.000 0.216 549 G C 1.586 176.358 174.900 -0.213 0.000 1.171 549 G CA 1.227 46.253 45.100 -0.124 0.000 0.775 549 G HN 0.435 nan 8.290 nan 0.000 0.543 550 M N -0.119 119.386 119.600 -0.158 0.000 2.159 550 M HA 0.088 4.564 4.480 -0.005 0.000 0.263 550 M C 2.347 178.399 176.300 -0.414 0.000 1.063 550 M CA 0.841 55.959 55.300 -0.304 0.000 1.110 550 M CB -1.182 31.273 32.600 -0.241 0.000 1.374 550 M HN 0.232 nan 8.290 nan 0.000 0.411 551 F N 0.651 120.378 119.950 -0.372 0.000 2.113 551 F HA -0.159 4.366 4.527 -0.003 0.000 0.297 551 F C 2.585 177.957 175.800 -0.713 0.000 1.103 551 F CA 1.611 59.252 58.000 -0.599 0.000 1.248 551 F CB -1.102 37.565 39.000 -0.553 0.000 0.999 551 F HN 0.158 nan 8.300 nan 0.000 0.475 552 T N -1.102 113.345 114.554 -0.178 0.000 2.684 552 T HA -0.234 4.112 4.350 -0.005 0.000 0.267 552 T C 2.185 176.821 174.700 -0.108 0.000 1.036 552 T CA 1.624 63.696 62.100 -0.047 0.000 1.148 552 T CB -0.902 67.947 68.868 -0.031 0.000 0.863 552 T HN 0.334 nan 8.240 nan 0.000 0.436 553 C N 1.264 120.405 119.300 -0.266 0.000 2.429 553 C HA 0.002 4.459 4.460 -0.005 0.000 0.277 553 C C 2.741 177.560 174.990 -0.286 0.000 1.262 553 C CA 0.417 59.248 59.018 -0.313 0.000 1.733 553 C CB -0.599 26.752 27.740 -0.648 0.000 2.010 553 C HN 0.453 nan 8.230 nan 0.000 0.483 554 K N 0.011 120.111 120.400 -0.501 0.000 2.116 554 K HA -0.007 4.310 4.320 -0.005 0.000 0.203 554 K C 1.661 178.184 176.600 -0.129 0.000 1.052 554 K CA 1.278 57.192 56.287 -0.621 0.000 0.952 554 K CB -0.799 30.827 32.500 -1.456 0.000 0.729 554 K HN 0.672 nan 8.250 nan 0.000 0.446 555 Y N 1.301 121.620 120.300 0.033 0.000 2.081 555 Y HA -0.328 4.219 4.550 -0.006 0.000 0.280 555 Y C 2.518 178.490 175.900 0.119 0.000 1.163 555 Y CA 0.775 58.970 58.100 0.157 0.000 1.135 555 Y CB -0.268 38.255 38.460 0.106 0.000 0.970 555 Y HN 0.100 nan 8.280 nan 0.000 0.498 556 A N 0.236 123.199 122.820 0.238 0.000 1.865 556 A HA -0.311 4.006 4.320 -0.005 0.000 0.217 556 A C 1.819 179.479 177.584 0.128 0.000 1.191 556 A CA 2.179 54.304 52.037 0.146 0.000 0.623 556 A CB -1.023 18.036 19.000 0.097 0.000 0.826 556 A HN 0.515 nan 8.150 nan 0.000 0.444 557 D N -1.679 118.808 120.400 0.146 0.000 2.126 557 D HA -0.213 4.424 4.640 -0.005 0.000 0.190 557 D C 1.701 178.071 176.300 0.115 0.000 1.001 557 D CA 1.840 55.907 54.000 0.113 0.000 0.841 557 D CB -0.314 40.575 40.800 0.149 0.000 0.949 557 D HN 0.488 nan 8.370 nan 0.000 0.446 558 Y N 0.463 120.769 120.300 0.009 0.000 2.133 558 Y HA 0.019 4.567 4.550 -0.005 0.000 0.287 558 Y C 2.521 178.432 175.900 0.018 0.000 1.134 558 Y CA 0.648 58.773 58.100 0.043 0.000 1.133 558 Y CB -0.601 37.978 38.460 0.198 0.000 0.987 558 Y HN 0.063 nan 8.280 nan 0.000 0.502 559 I N -0.331 120.362 120.570 0.206 0.000 2.264 559 I HA -0.325 3.842 4.170 -0.005 0.000 0.248 559 I C 2.317 178.457 176.117 0.039 0.000 1.111 559 I CA 1.833 63.198 61.300 0.108 0.000 1.382 559 I CB -0.599 37.464 38.000 0.104 0.000 1.060 559 I HN 0.240 nan 8.210 nan 0.000 0.418 560 S N 0.533 116.235 115.700 0.004 0.000 2.507 560 S HA -0.087 4.380 4.470 -0.005 0.000 0.235 560 S C 1.744 176.276 174.600 -0.113 0.000 0.988 560 S CA 0.575 58.750 58.200 -0.041 0.000 0.944 560 S CB -0.245 62.914 63.200 -0.068 0.000 0.762 560 S HN 0.428 nan 8.310 nan 0.000 0.526 561 R N 0.529 120.915 120.500 -0.190 0.000 2.472 561 R HA 0.248 4.585 4.340 -0.005 0.000 0.279 561 R C -0.433 175.838 176.300 -0.049 0.000 0.953 561 R CA 0.199 56.103 56.100 -0.327 0.000 1.088 561 R CB 0.200 30.070 30.300 -0.716 0.000 1.197 561 R HN 0.170 nan 8.270 nan 0.000 0.536 562 D N 1.065 121.467 120.400 0.002 0.000 2.911 562 D HA -0.212 4.425 4.640 -0.005 0.000 0.227 562 D C -0.423 175.895 176.300 0.029 0.000 1.164 562 D CA 1.261 55.285 54.000 0.040 0.000 0.782 562 D CB -0.463 40.380 40.800 0.072 0.000 1.094 562 D HN 0.305 nan 8.370 nan 0.000 0.425 563 K N 1.290 121.685 120.400 -0.009 0.000 2.183 563 K HA 0.339 4.656 4.320 -0.005 0.000 0.274 563 K C -2.469 174.190 176.600 0.098 0.000 1.009 563 K CA -1.437 54.839 56.287 -0.019 0.000 0.888 563 K CB 1.578 33.943 32.500 -0.225 0.000 1.078 563 K HN -0.187 nan 8.250 nan 0.000 0.459 564 P HA 0.075 nan 4.420 nan 0.000 0.276 564 P C -0.300 177.148 177.300 0.248 0.000 1.243 564 P CA -0.029 63.153 63.100 0.138 0.000 0.768 564 P CB 0.442 32.194 31.700 0.086 0.000 0.856 565 I N 3.830 124.520 120.570 0.200 0.000 2.671 565 I HA -0.048 4.118 4.170 -0.005 0.000 0.285 565 I C 1.459 177.550 176.117 -0.043 0.000 1.148 565 I CA 0.782 62.138 61.300 0.093 0.000 1.386 565 I CB -0.213 37.717 38.000 -0.117 0.000 1.406 565 I HN 0.465 nan 8.210 nan 0.000 0.540 566 T N 2.410 116.989 114.554 0.042 0.000 3.170 566 T HA 0.230 4.577 4.350 -0.005 0.000 0.288 566 T C 0.027 174.756 174.700 0.047 0.000 0.992 566 T CA -0.542 61.585 62.100 0.045 0.000 0.909 566 T CB -0.310 68.653 68.868 0.159 0.000 1.133 566 T HN 0.321 nan 8.240 nan 0.000 0.530 567 F N 2.008 121.950 119.950 -0.012 0.000 2.380 567 F HA 0.846 5.368 4.527 -0.007 0.000 0.321 567 F C 0.148 175.956 175.800 0.014 0.000 1.103 567 F CA -0.902 57.096 58.000 -0.004 0.000 1.067 567 F CB 0.598 39.581 39.000 -0.029 0.000 1.265 567 F HN 0.120 nan 8.300 nan 0.000 0.517 568 T N -1.869 112.834 114.554 0.249 0.000 2.888 568 T HA 0.260 4.607 4.350 -0.005 0.000 0.288 568 T C 0.567 175.371 174.700 0.174 0.000 1.063 568 T CA -0.416 61.787 62.100 0.173 0.000 1.010 568 T CB 1.546 70.518 68.868 0.174 0.000 1.214 568 T HN 0.783 nan 8.240 nan 0.000 0.533 569 Q N 0.092 119.968 119.800 0.128 0.000 2.173 569 Q HA -0.262 4.075 4.340 -0.005 0.000 0.208 569 Q C 1.752 177.706 176.000 -0.078 0.000 0.989 569 Q CA 2.190 58.058 55.803 0.108 0.000 0.872 569 Q CB -0.815 27.923 28.738 -0.000 0.000 0.909 569 Q HN 0.800 nan 8.270 nan 0.000 0.420 570 H N -0.582 118.526 119.070 0.064 0.000 2.457 570 H HA -0.097 4.455 4.556 -0.006 0.000 0.297 570 H C 1.636 176.901 175.328 -0.105 0.000 1.092 570 H CA 1.640 57.682 56.048 -0.009 0.000 1.309 570 H CB 0.150 29.910 29.762 -0.004 0.000 1.382 570 H HN 0.435 nan 8.280 nan 0.000 0.535 571 Q N -0.586 119.166 119.800 -0.079 0.000 2.354 571 Q HA 0.008 4.344 4.340 -0.005 0.000 0.203 571 Q C 2.220 177.910 176.000 -0.517 0.000 0.933 571 Q CA 0.116 55.666 55.803 -0.421 0.000 0.901 571 Q CB -0.036 28.277 28.738 -0.709 0.000 1.007 571 Q HN 0.130 nan 8.270 nan 0.000 0.495 572 M N 0.710 120.187 119.600 -0.204 0.000 2.146 572 M HA -0.161 4.316 4.480 -0.005 0.000 0.256 572 M C -1.116 175.125 176.300 -0.099 0.000 1.075 572 M CA 1.753 57.004 55.300 -0.082 0.000 1.082 572 M CB -1.213 31.323 32.600 -0.107 0.000 1.355 572 M HN 0.066 nan 8.290 nan 0.000 0.402 573 P HA -0.148 nan 4.420 nan 0.000 0.216 573 P C 1.966 179.199 177.300 -0.112 0.000 1.153 573 P CA 1.101 64.128 63.100 -0.121 0.000 0.848 573 P CB -0.113 31.521 31.700 -0.110 0.000 0.787 574 L N -2.276 118.844 121.223 -0.172 0.000 2.072 574 L HA -0.119 4.218 4.340 -0.005 0.000 0.205 574 L C 2.160 178.983 176.870 -0.077 0.000 1.079 574 L CA 1.445 56.190 54.840 -0.159 0.000 0.752 574 L CB -0.571 41.339 42.059 -0.250 0.000 0.906 574 L HN -0.107 nan 8.230 nan 0.000 0.436 575 F N 0.749 120.612 119.950 -0.145 0.000 2.091 575 F HA -0.263 4.259 4.527 -0.008 0.000 0.299 575 F C 2.780 178.486 175.800 -0.157 0.000 1.103 575 F CA 1.349 59.239 58.000 -0.183 0.000 1.228 575 F CB -0.877 37.938 39.000 -0.309 0.000 0.984 575 F HN 0.051 nan 8.300 nan 0.000 0.477 576 R N 0.322 120.850 120.500 0.047 0.000 2.094 576 R HA -0.192 4.145 4.340 -0.005 0.000 0.239 576 R C 2.252 178.557 176.300 0.009 0.000 1.137 576 R CA 1.690 57.779 56.100 -0.018 0.000 0.943 576 R CB -0.359 29.913 30.300 -0.047 0.000 0.850 576 R HN 0.247 nan 8.270 nan 0.000 0.433 577 K N 0.758 121.167 120.400 0.015 0.000 2.026 577 K HA -0.143 4.174 4.320 -0.005 0.000 0.208 577 K C 2.023 178.683 176.600 0.101 0.000 1.048 577 K CA 1.145 57.456 56.287 0.040 0.000 0.929 577 K CB -0.192 32.319 32.500 0.017 0.000 0.713 577 K HN 0.216 nan 8.250 nan 0.000 0.439 578 K N 0.757 121.220 120.400 0.104 0.000 2.103 578 K HA -0.109 4.207 4.320 -0.005 0.000 0.207 578 K C 2.234 178.970 176.600 0.227 0.000 1.048 578 K CA 1.200 57.581 56.287 0.157 0.000 0.930 578 K CB -0.140 32.452 32.500 0.153 0.000 0.716 578 K HN 0.142 nan 8.250 nan 0.000 0.444 579 M N 0.845 120.534 119.600 0.149 0.000 2.065 579 M HA -0.195 4.282 4.480 -0.005 0.000 0.259 579 M C 2.243 178.647 176.300 0.174 0.000 1.069 579 M CA 1.653 57.041 55.300 0.146 0.000 1.110 579 M CB -0.210 32.374 32.600 -0.027 0.000 1.328 579 M HN 0.096 nan 8.290 nan 0.000 0.405 580 V N -0.645 119.339 119.914 0.117 0.000 2.324 580 V HA -0.305 3.812 4.120 -0.005 0.000 0.250 580 V C 1.788 177.960 176.094 0.130 0.000 1.060 580 V CA 2.474 64.821 62.300 0.078 0.000 1.042 580 V CB -1.081 30.769 31.823 0.045 0.000 0.650 580 V HN 0.827 nan 8.190 nan 0.000 0.450 581 W N 1.147 122.490 121.300 0.072 0.000 2.354 581 W HA -0.132 4.530 4.660 0.004 0.000 0.315 581 W C 2.494 179.130 176.519 0.195 0.000 1.206 581 W CA 2.264 59.696 57.345 0.144 0.000 1.290 581 W CB -0.187 29.353 29.460 0.134 0.000 1.152 581 W HN 0.333 nan 8.180 nan 0.000 0.489 582 E N -0.008 120.556 120.200 0.606 0.000 2.171 582 E HA -0.285 4.062 4.350 -0.005 0.000 0.197 582 E C 2.038 178.790 176.600 0.253 0.000 0.997 582 E CA 1.877 58.571 56.400 0.491 0.000 0.810 582 E CB -0.456 29.499 29.700 0.426 0.000 0.738 582 E HN 0.431 nan 8.360 nan 0.000 0.467 583 I N 0.597 121.269 120.570 0.169 0.000 2.235 583 I HA -0.235 3.932 4.170 -0.005 0.000 0.241 583 I C 2.320 178.386 176.117 -0.085 0.000 1.085 583 I CA 0.790 62.141 61.300 0.085 0.000 1.378 583 I CB -0.215 37.735 38.000 -0.083 0.000 1.076 583 I HN 0.102 nan 8.210 nan 0.000 0.415 584 L N 0.134 121.211 121.223 -0.245 0.000 2.127 584 L HA -0.235 4.102 4.340 -0.005 0.000 0.211 584 L C 1.934 178.452 176.870 -0.586 0.000 1.089 584 L CA 1.259 55.835 54.840 -0.440 0.000 0.757 584 L CB -0.696 41.014 42.059 -0.581 0.000 0.899 584 L HN 0.421 nan 8.230 nan 0.000 0.434 585 H N 0.128 118.943 119.070 -0.424 0.000 2.520 585 H HA 0.118 4.672 4.556 -0.002 0.000 0.284 585 H C 0.276 175.521 175.328 -0.138 0.000 1.037 585 H CA -0.132 55.669 56.048 -0.413 0.000 1.168 585 H CB 0.261 29.475 29.762 -0.914 0.000 1.497 585 H HN 0.406 nan 8.280 nan 0.000 0.547 586 Q N 0.977 120.828 119.800 0.085 0.000 2.372 586 Q HA -0.266 4.070 4.340 -0.005 0.000 0.333 586 Q C -0.046 176.046 176.000 0.153 0.000 1.285 586 Q CA 0.685 56.606 55.803 0.196 0.000 0.983 586 Q CB -1.414 27.408 28.738 0.140 0.000 1.229 586 Q HN 0.575 nan 8.270 nan 0.000 0.442 587 Q N 0.427 120.343 119.800 0.193 0.000 2.280 587 Q HA 0.459 4.796 4.340 -0.005 0.000 0.259 587 Q C -1.236 174.943 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