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 2io1_1_E DATA FIRST_RESID 367 DATA SEQUENCE ELTEDMEKEI SNALGHGPQD EILSSAFKLR ITRGDIQTLK NYHWLNDEVI DATA SEQUENCE NFYMNLLVER NKKQGYPALH VFSTFFYPKL KSGGYQAVKR WTKGVNLFEQ DATA SEQUENCE EIILVPIHRK VHWSLVVIDL RKKCLKYLDS MGQKGHRICE ILLQYLQDES DATA SEQUENCE KTKRNSDLNL LEWTHHSMKP HEIPQQLNGS DSGMFTCKYA DYISRDKPIT DATA SEQUENCE FTQHQMPLFR KKMVWEILHQ QLL 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 367 E HA 0.000 nan 4.350 nan 0.000 0.291 367 E C 0.000 176.538 176.600 -0.103 0.000 1.382 367 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 367 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 368 L N 1.452 122.615 121.223 -0.099 0.000 2.354 368 L HA 0.515 4.855 4.340 0.001 0.000 0.269 368 L C 0.109 176.915 176.870 -0.106 0.000 1.005 368 L CA -1.026 53.734 54.840 -0.133 0.000 0.819 368 L CB 1.781 43.765 42.059 -0.125 0.000 1.311 368 L HN 0.606 nan 8.230 nan 0.000 0.423 369 T N -3.185 111.291 114.554 -0.129 0.000 2.898 369 T HA 0.070 4.420 4.350 0.001 0.000 0.301 369 T C 0.857 175.527 174.700 -0.051 0.000 1.049 369 T CA -0.378 61.672 62.100 -0.085 0.000 1.095 369 T CB 1.365 70.179 68.868 -0.091 0.000 0.976 369 T HN 0.782 nan 8.240 nan 0.000 0.539 370 E N 0.579 120.762 120.200 -0.028 0.000 2.171 370 E HA -0.215 4.136 4.350 0.001 0.000 0.197 370 E C 1.284 177.890 176.600 0.010 0.000 0.997 370 E CA 1.348 57.743 56.400 -0.009 0.000 0.810 370 E CB -0.018 29.679 29.700 -0.005 0.000 0.738 370 E HN 0.703 nan 8.360 nan 0.000 0.467 371 D N -0.356 120.053 120.400 0.014 0.000 2.117 371 D HA -0.141 4.500 4.640 0.001 0.000 0.198 371 D C 1.889 178.245 176.300 0.094 0.000 0.982 371 D CA 1.078 55.107 54.000 0.050 0.000 0.828 371 D CB -0.047 40.783 40.800 0.051 0.000 0.967 371 D HN 0.265 nan 8.370 nan 0.000 0.464 372 M N 0.015 119.653 119.600 0.063 0.000 2.099 372 M HA -0.133 4.347 4.480 0.001 0.000 0.262 372 M C 2.116 178.498 176.300 0.137 0.000 1.067 372 M CA 1.062 56.441 55.300 0.132 0.000 1.124 372 M CB -0.130 32.364 32.600 -0.175 0.000 1.353 372 M HN -0.167 nan 8.290 nan 0.000 0.410 373 E N 0.945 121.173 120.200 0.046 0.000 2.097 373 E HA -0.248 4.102 4.350 0.001 0.000 0.196 373 E C 1.811 178.442 176.600 0.051 0.000 1.000 373 E CA 1.695 58.117 56.400 0.037 0.000 0.804 373 E CB -0.025 29.678 29.700 0.005 0.000 0.740 373 E HN 0.131 nan 8.360 nan 0.000 0.454 374 K N 0.619 121.053 120.400 0.056 0.000 2.025 374 K HA -0.117 4.203 4.320 0.001 0.000 0.207 374 K C 2.099 178.738 176.600 0.065 0.000 1.049 374 K CA 1.848 58.165 56.287 0.049 0.000 0.933 374 K CB -0.349 32.179 32.500 0.046 0.000 0.714 374 K HN 0.216 nan 8.250 nan 0.000 0.438 375 E N -0.060 120.205 120.200 0.109 0.000 2.085 375 E HA -0.186 4.164 4.350 0.001 0.000 0.194 375 E C 1.940 178.599 176.600 0.099 0.000 0.994 375 E CA 1.564 58.037 56.400 0.122 0.000 0.801 375 E CB -0.123 29.714 29.700 0.228 0.000 0.743 375 E HN 0.343 nan 8.360 nan 0.000 0.453 376 I N 0.752 121.401 120.570 0.133 0.000 2.179 376 I HA -0.285 3.886 4.170 0.001 0.000 0.242 376 I C 2.659 178.795 176.117 0.031 0.000 1.088 376 I CA 1.420 62.778 61.300 0.096 0.000 1.357 376 I CB -0.344 37.721 38.000 0.108 0.000 1.051 376 I HN 0.224 nan 8.210 nan 0.000 0.409 377 S N 0.709 116.423 115.700 0.022 0.000 2.402 377 S HA -0.127 4.343 4.470 0.001 0.000 0.229 377 S C 1.761 176.350 174.600 -0.017 0.000 1.021 377 S CA 0.990 59.185 58.200 -0.008 0.000 0.974 377 S CB -0.497 62.699 63.200 -0.007 0.000 0.800 377 S HN 0.404 nan 8.310 nan 0.000 0.484 378 N N 2.472 121.171 118.700 -0.001 0.000 2.244 378 N HA 0.094 4.835 4.740 0.001 0.000 0.183 378 N C 1.957 177.455 175.510 -0.020 0.000 1.016 378 N CA 1.313 54.359 53.050 -0.006 0.000 0.866 378 N CB -0.750 37.740 38.487 0.004 0.000 0.980 378 N HN 0.630 nan 8.380 nan 0.000 0.430 379 A N 1.317 124.123 122.820 -0.023 0.000 1.873 379 A HA -0.013 4.307 4.320 0.001 0.000 0.215 379 A C 2.313 179.866 177.584 -0.050 0.000 1.186 379 A CA 0.853 52.865 52.037 -0.041 0.000 0.616 379 A CB -0.636 18.337 19.000 -0.045 0.000 0.823 379 A HN 0.186 nan 8.150 nan 0.000 0.442 380 L N -0.400 120.789 121.223 -0.057 0.000 2.240 380 L HA 0.056 4.397 4.340 0.001 0.000 0.211 380 L C 1.913 178.719 176.870 -0.107 0.000 1.106 380 L CA 0.068 54.858 54.840 -0.084 0.000 0.793 380 L CB -0.922 41.081 42.059 -0.093 0.000 0.927 380 L HN 0.465 nan 8.230 nan 0.000 0.446 381 G N -1.156 107.586 108.800 -0.096 0.000 2.712 381 G HA2 -0.002 3.958 3.960 0.001 0.000 0.258 381 G HA3 -0.002 3.958 3.960 0.001 0.000 0.258 381 G C -0.144 174.691 174.900 -0.108 0.000 1.241 381 G CA -0.487 44.532 45.100 -0.136 0.000 0.923 381 G HN 0.099 nan 8.290 nan 0.000 0.548 382 H N -0.665 118.400 119.070 -0.008 0.000 2.836 382 H HA 0.450 5.007 4.556 0.001 0.000 0.368 382 H C 0.929 176.253 175.328 -0.008 0.000 1.164 382 H CA 1.190 57.235 56.048 -0.005 0.000 1.425 382 H CB 0.806 30.567 29.762 -0.002 0.000 1.414 382 H HN 0.976 nan 8.280 nan 0.000 0.614 383 G N 1.058 109.945 108.800 0.145 0.000 2.361 383 G HA2 0.006 3.966 3.960 0.001 0.000 0.305 383 G HA3 0.006 3.966 3.960 0.001 0.000 0.305 383 G C -2.969 171.957 174.900 0.044 0.000 1.367 383 G CA -1.307 43.833 45.100 0.066 0.000 0.951 383 G HN 0.376 nan 8.290 nan 0.000 0.615 384 P HA 0.093 nan 4.420 nan 0.000 0.256 384 P C 0.897 178.205 177.300 0.014 0.000 1.173 384 P CA 0.235 63.344 63.100 0.014 0.000 0.768 384 P CB 0.878 32.580 31.700 0.005 0.000 0.758 385 Q N 2.640 122.452 119.800 0.019 0.000 2.181 385 Q HA -0.199 4.141 4.340 0.001 0.000 0.205 385 Q C 0.269 176.275 176.000 0.009 0.000 0.980 385 Q CA 1.382 57.196 55.803 0.019 0.000 0.862 385 Q CB 0.109 28.862 28.738 0.025 0.000 0.905 385 Q HN 0.452 nan 8.270 nan 0.000 0.429 386 D N 0.641 121.045 120.400 0.007 0.000 2.388 386 D HA 0.025 4.666 4.640 0.001 0.000 0.221 386 D C -0.549 175.747 176.300 -0.006 0.000 1.133 386 D CA 0.046 54.048 54.000 0.002 0.000 0.831 386 D CB 0.118 40.922 40.800 0.006 0.000 0.962 386 D HN 0.346 nan 8.370 nan 0.000 0.502 387 E N 1.301 121.495 120.200 -0.010 0.000 2.324 387 E HA 0.109 4.460 4.350 0.001 0.000 0.271 387 E C -0.015 176.566 176.600 -0.031 0.000 1.028 387 E CA -0.262 56.127 56.400 -0.019 0.000 0.890 387 E CB 0.747 30.436 29.700 -0.018 0.000 1.004 387 E HN 0.097 nan 8.360 nan 0.000 0.431 388 I N 6.499 127.049 120.570 -0.034 0.000 2.396 388 I HA -0.023 4.147 4.170 0.001 0.000 0.289 388 I C 0.869 176.946 176.117 -0.067 0.000 1.056 388 I CA 0.031 61.303 61.300 -0.046 0.000 1.365 388 I CB 0.624 38.603 38.000 -0.035 0.000 1.407 388 I HN 0.646 nan 8.210 nan 0.000 0.509 389 L N 4.460 125.626 121.223 -0.095 0.000 2.664 389 L HA 0.250 4.590 4.340 0.001 0.000 0.233 389 L C 0.582 177.359 176.870 -0.154 0.000 1.113 389 L CA 0.391 55.158 54.840 -0.122 0.000 0.896 389 L CB 0.297 42.276 42.059 -0.134 0.000 1.163 389 L HN 0.580 nan 8.230 nan 0.000 0.497 390 S N -0.904 114.707 115.700 -0.148 0.000 2.560 390 S HA 0.536 5.007 4.470 0.001 0.000 0.283 390 S C -1.229 173.351 174.600 -0.034 0.000 1.141 390 S CA -0.415 57.706 58.200 -0.132 0.000 0.902 390 S CB 1.702 64.750 63.200 -0.253 0.000 1.104 390 S HN -0.013 nan 8.310 nan 0.000 0.454 391 S N 1.935 117.657 115.700 0.036 0.000 2.557 391 S HA 0.975 5.446 4.470 0.001 0.000 0.291 391 S C -0.848 173.752 174.600 0.001 0.000 1.116 391 S CA -0.403 57.837 58.200 0.068 0.000 0.992 391 S CB 1.581 64.776 63.200 -0.008 0.000 1.028 391 S HN 1.395 nan 8.310 nan 0.000 0.484 392 A N 1.230 124.023 122.820 -0.046 0.000 2.586 392 A HA 0.659 4.979 4.320 0.001 0.000 0.296 392 A C -0.734 176.547 177.584 -0.505 0.000 1.040 392 A CA -0.940 50.745 52.037 -0.586 0.000 0.701 392 A CB -0.178 18.099 19.000 -1.205 0.000 1.277 392 A HN 1.317 nan 8.150 nan 0.000 0.413 393 F N 0.887 120.750 119.950 -0.145 0.000 3.093 393 F HA -0.258 4.269 4.527 0.001 0.000 0.287 393 F C 1.369 177.129 175.800 -0.067 0.000 0.882 393 F CA 0.945 58.860 58.000 -0.142 0.000 1.063 393 F CB -1.733 37.121 39.000 -0.242 0.000 1.097 393 F HN 0.829 nan 8.300 nan 0.000 0.604 394 K N -2.230 118.207 120.400 0.063 0.000 3.529 394 K HA -0.207 4.114 4.320 0.001 0.000 0.313 394 K C 0.124 176.785 176.600 0.102 0.000 1.316 394 K CA 1.358 57.681 56.287 0.060 0.000 0.988 394 K CB -1.411 31.117 32.500 0.046 0.000 1.252 394 K HN 0.525 nan 8.250 nan 0.000 0.438 395 L N 0.631 121.958 121.223 0.174 0.000 2.352 395 L HA 0.433 4.774 4.340 0.001 0.000 0.269 395 L C 0.482 177.483 176.870 0.219 0.000 1.034 395 L CA -0.786 54.197 54.840 0.239 0.000 0.806 395 L CB 1.278 43.584 42.059 0.411 0.000 1.244 395 L HN -0.046 nan 8.230 nan 0.000 0.447 396 R N 2.363 122.954 120.500 0.152 0.000 2.680 396 R HA 0.402 4.742 4.340 0.001 0.000 0.278 396 R C -1.264 175.039 176.300 0.004 0.000 1.582 396 R CA -0.689 55.453 56.100 0.069 0.000 1.177 396 R CB 1.243 31.566 30.300 0.038 0.000 1.232 396 R HN 0.386 nan 8.270 nan 0.000 0.528 397 I N 3.328 123.838 120.570 -0.101 0.000 2.517 397 I HA 0.026 4.196 4.170 0.001 0.000 0.285 397 I C 1.312 177.353 176.117 -0.126 0.000 1.106 397 I CA 0.512 61.703 61.300 -0.182 0.000 1.402 397 I CB 0.417 38.152 38.000 -0.442 0.000 1.399 397 I HN 0.544 nan 8.210 nan 0.000 0.535 398 T N 3.233 117.743 114.554 -0.074 0.000 2.948 398 T HA 0.392 4.743 4.350 0.001 0.000 0.285 398 T C 1.156 175.824 174.700 -0.054 0.000 1.019 398 T CA -0.826 61.242 62.100 -0.052 0.000 1.013 398 T CB 1.911 70.767 68.868 -0.020 0.000 1.117 398 T HN 0.633 nan 8.240 nan 0.000 0.533 399 R N 0.266 120.741 120.500 -0.041 0.000 2.117 399 R HA -0.074 4.266 4.340 0.001 0.000 0.243 399 R C 2.381 178.669 176.300 -0.020 0.000 1.143 399 R CA 2.038 58.117 56.100 -0.036 0.000 0.968 399 R CB -1.229 29.058 30.300 -0.021 0.000 0.863 399 R HN 0.866 nan 8.270 nan 0.000 0.444 400 G N 0.549 109.347 108.800 -0.004 0.000 2.418 400 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 400 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 400 G C 0.927 175.838 174.900 0.018 0.000 1.158 400 G CA 1.044 46.154 45.100 0.016 0.000 0.771 400 G HN 0.356 nan 8.290 nan 0.000 0.545 401 D N 0.424 120.827 120.400 0.004 0.000 2.078 401 D HA -0.087 4.554 4.640 0.001 0.000 0.193 401 D C 2.416 178.708 176.300 -0.013 0.000 0.990 401 D CA 0.593 54.596 54.000 0.006 0.000 0.827 401 D CB -0.232 40.557 40.800 -0.018 0.000 0.975 401 D HN 0.286 nan 8.370 nan 0.000 0.451 402 I N 0.893 121.432 120.570 -0.052 0.000 2.335 402 I HA -0.305 3.865 4.170 0.001 0.000 0.251 402 I C 2.276 178.362 176.117 -0.052 0.000 1.129 402 I CA 1.138 62.397 61.300 -0.069 0.000 1.402 402 I CB 0.033 37.975 38.000 -0.096 0.000 1.069 402 I HN -0.004 nan 8.210 nan 0.000 0.424 403 Q N -0.447 119.330 119.800 -0.038 0.000 2.368 403 Q HA -0.214 4.127 4.340 0.001 0.000 0.210 403 Q C 1.914 177.890 176.000 -0.041 0.000 0.982 403 Q CA 1.933 57.705 55.803 -0.053 0.000 0.884 403 Q CB -0.133 28.594 28.738 -0.018 0.000 0.933 403 Q HN 0.660 nan 8.270 nan 0.000 0.460 404 T N -2.217 112.358 114.554 0.036 0.000 3.098 404 T HA -0.054 4.296 4.350 0.001 0.000 0.266 404 T C 1.390 176.129 174.700 0.065 0.000 1.145 404 T CA 0.522 62.691 62.100 0.116 0.000 1.092 404 T CB -0.047 68.908 68.868 0.145 0.000 0.908 404 T HN 0.218 nan 8.240 nan 0.000 0.526 405 L N -0.310 120.896 121.223 -0.027 0.000 2.591 405 L HA 0.248 4.588 4.340 0.001 0.000 0.228 405 L C 1.119 177.923 176.870 -0.110 0.000 1.133 405 L CA 0.006 54.816 54.840 -0.051 0.000 0.880 405 L CB -0.140 41.884 42.059 -0.058 0.000 1.033 405 L HN 0.147 nan 8.230 nan 0.000 0.450 406 K N 1.063 121.320 120.400 -0.239 0.000 2.414 406 K HA 0.009 4.329 4.320 0.001 0.000 0.272 406 K C 0.062 176.516 176.600 -0.242 0.000 0.993 406 K CA -0.155 55.916 56.287 -0.360 0.000 0.964 406 K CB 0.257 32.290 32.500 -0.779 0.000 0.925 406 K HN 0.125 nan 8.250 nan 0.000 0.487 407 N N 1.308 119.902 118.700 -0.177 0.000 2.292 407 N HA -0.152 4.589 4.740 0.001 0.000 0.258 407 N C -0.441 175.066 175.510 -0.006 0.000 1.261 407 N CA 0.697 53.617 53.050 -0.218 0.000 0.845 407 N CB -0.024 38.291 38.487 -0.286 0.000 1.064 407 N HN 0.556 nan 8.380 nan 0.000 0.471 408 Y N -2.299 118.103 120.300 0.169 0.000 4.897 408 Y HA -0.367 4.184 4.550 0.001 0.000 0.263 408 Y C 0.229 176.289 175.900 0.267 0.000 0.945 408 Y CA 0.542 58.774 58.100 0.220 0.000 1.858 408 Y CB -1.823 36.736 38.460 0.166 0.000 1.296 408 Y HN 0.701 nan 8.280 nan 0.000 0.490 409 H N 0.165 119.313 119.070 0.130 0.000 2.562 409 H HA 0.050 4.607 4.556 0.001 0.000 0.352 409 H C 0.017 175.476 175.328 0.219 0.000 1.125 409 H CA -0.632 55.432 56.048 0.027 0.000 1.379 409 H CB 0.482 30.237 29.762 -0.011 0.000 1.464 409 H HN 0.042 nan 8.280 nan 0.000 0.563 410 W N 3.289 124.725 121.300 0.228 0.000 2.287 410 W HA 0.177 4.838 4.660 0.001 0.000 0.313 410 W C -0.058 176.607 176.519 0.245 0.000 1.267 410 W CA -0.799 56.684 57.345 0.231 0.000 1.201 410 W CB -0.177 29.408 29.460 0.209 0.000 1.196 410 W HN 0.307 nan 8.180 nan 0.000 0.536 411 L N 4.983 126.493 121.223 0.478 0.000 2.426 411 L HA 0.045 4.386 4.340 0.001 0.000 0.271 411 L C 0.978 178.106 176.870 0.429 0.000 1.169 411 L CA -0.248 54.767 54.840 0.292 0.000 0.836 411 L CB 0.001 42.088 42.059 0.047 0.000 1.112 411 L HN 0.449 nan 8.230 nan 0.000 0.465 412 N N 1.604 120.464 118.700 0.268 0.000 2.491 412 N HA 0.046 4.786 4.740 0.001 0.000 0.279 412 N C 0.356 175.974 175.510 0.180 0.000 1.236 412 N CA -0.596 52.645 53.050 0.317 0.000 0.982 412 N CB 0.533 39.156 38.487 0.227 0.000 1.194 412 N HN 0.631 nan 8.380 nan 0.000 0.582 413 D N -0.681 119.847 120.400 0.213 0.000 2.178 413 D HA -0.162 4.479 4.640 0.001 0.000 0.202 413 D C 0.729 177.029 176.300 0.000 0.000 0.974 413 D CA 0.989 55.008 54.000 0.030 0.000 0.841 413 D CB 0.009 40.819 40.800 0.017 0.000 0.953 413 D HN 0.498 nan 8.370 nan 0.000 0.478 414 E N 1.104 121.354 120.200 0.085 0.000 2.023 414 E HA -0.116 4.234 4.350 0.001 0.000 0.196 414 E C 2.619 179.263 176.600 0.074 0.000 1.003 414 E CA 0.593 57.055 56.400 0.103 0.000 0.809 414 E CB -0.681 29.074 29.700 0.091 0.000 0.755 414 E HN 0.207 nan 8.360 nan 0.000 0.449 415 V N 2.317 122.237 119.914 0.010 0.000 2.282 415 V HA -0.284 3.836 4.120 0.001 0.000 0.249 415 V C 2.482 178.570 176.094 -0.010 0.000 1.057 415 V CA 1.616 63.908 62.300 -0.012 0.000 1.032 415 V CB -0.497 31.291 31.823 -0.058 0.000 0.645 415 V HN 0.237 nan 8.190 nan 0.000 0.447 416 I N 0.263 120.733 120.570 -0.166 0.000 2.179 416 I HA -0.213 3.958 4.170 0.001 0.000 0.242 416 I C 2.357 178.411 176.117 -0.105 0.000 1.088 416 I CA 1.707 62.847 61.300 -0.266 0.000 1.357 416 I CB -1.164 36.418 38.000 -0.698 0.000 1.051 416 I HN 0.417 nan 8.210 nan 0.000 0.409 417 N N 0.713 119.371 118.700 -0.069 0.000 2.166 417 N HA -0.190 4.551 4.740 0.001 0.000 0.186 417 N C 1.868 177.382 175.510 0.007 0.000 1.019 417 N CA 1.213 54.247 53.050 -0.027 0.000 0.856 417 N CB -0.430 38.075 38.487 0.028 0.000 0.993 417 N HN 0.263 nan 8.380 nan 0.000 0.426 418 F N 0.563 120.499 119.950 -0.024 0.000 2.084 418 F HA -0.191 4.337 4.527 0.001 0.000 0.296 418 F C 2.412 178.208 175.800 -0.007 0.000 1.111 418 F CA 1.096 59.118 58.000 0.037 0.000 1.224 418 F CB -0.438 38.626 39.000 0.106 0.000 0.991 418 F HN -0.026 nan 8.300 nan 0.000 0.471 419 Y N -0.238 120.156 120.300 0.156 0.000 2.224 419 Y HA -0.283 4.267 4.550 0.000 0.000 0.289 419 Y C 2.320 178.149 175.900 -0.118 0.000 1.146 419 Y CA 1.804 59.925 58.100 0.036 0.000 1.182 419 Y CB -0.355 38.094 38.460 -0.019 0.000 0.983 419 Y HN 0.121 nan 8.280 nan 0.000 0.524 420 M N 0.548 120.112 119.600 -0.060 0.000 2.117 420 M HA -0.241 4.239 4.480 0.001 0.000 0.262 420 M C 1.834 177.904 176.300 -0.383 0.000 1.065 420 M CA 1.600 56.791 55.300 -0.182 0.000 1.114 420 M CB -0.775 31.741 32.600 -0.141 0.000 1.361 420 M HN 0.219 nan 8.290 nan 0.000 0.408 421 N N -0.262 118.103 118.700 -0.559 0.000 2.289 421 N HA -0.080 4.661 4.740 0.001 0.000 0.184 421 N C 1.636 176.618 175.510 -0.880 0.000 1.016 421 N CA 1.108 53.579 53.050 -0.966 0.000 0.872 421 N CB -0.151 37.266 38.487 -1.785 0.000 0.973 421 N HN 0.398 nan 8.380 nan 0.000 0.433 422 L N 0.554 121.420 121.223 -0.596 0.000 2.217 422 L HA -0.016 4.324 4.340 0.001 0.000 0.211 422 L C 2.119 178.793 176.870 -0.327 0.000 1.107 422 L CA 0.386 55.028 54.840 -0.330 0.000 0.783 422 L CB -0.173 41.731 42.059 -0.259 0.000 0.919 422 L HN 0.113 nan 8.230 nan 0.000 0.442 423 L N -1.152 119.826 121.223 -0.409 0.000 2.217 423 L HA -0.137 4.203 4.340 0.001 0.000 0.211 423 L C 2.382 179.129 176.870 -0.206 0.000 1.107 423 L CA 0.498 55.155 54.840 -0.305 0.000 0.783 423 L CB -0.300 41.589 42.059 -0.282 0.000 0.919 423 L HN 0.078 nan 8.230 nan 0.000 0.442 424 V N -0.750 119.018 119.914 -0.244 0.000 2.323 424 V HA -0.171 3.949 4.120 0.001 0.000 0.244 424 V C 2.440 178.466 176.094 -0.115 0.000 1.041 424 V CA 1.379 63.567 62.300 -0.187 0.000 1.025 424 V CB -0.344 31.324 31.823 -0.259 0.000 0.656 424 V HN 0.359 nan 8.190 nan 0.000 0.451 425 E N 0.068 120.203 120.200 -0.109 0.000 2.106 425 E HA -0.147 4.203 4.350 0.001 0.000 0.192 425 E C 2.299 178.889 176.600 -0.016 0.000 0.984 425 E CA 0.664 57.048 56.400 -0.026 0.000 0.806 425 E CB -0.455 29.274 29.700 0.047 0.000 0.750 425 E HN 0.320 nan 8.360 nan 0.000 0.458 426 R N 1.308 121.785 120.500 -0.038 0.000 2.080 426 R HA -0.119 4.222 4.340 0.001 0.000 0.236 426 R C 1.654 177.989 176.300 0.058 0.000 1.137 426 R CA 1.491 57.591 56.100 -0.000 0.000 0.943 426 R CB -0.524 29.752 30.300 -0.040 0.000 0.846 426 R HN 0.089 nan 8.270 nan 0.000 0.431 427 N N 0.806 119.535 118.700 0.050 0.000 2.149 427 N HA -0.121 4.619 4.740 0.001 0.000 0.188 427 N C 1.691 177.251 175.510 0.082 0.000 1.019 427 N CA 1.427 54.559 53.050 0.137 0.000 0.857 427 N CB -0.082 38.451 38.487 0.077 0.000 0.997 427 N HN 0.274 nan 8.380 nan 0.000 0.426 428 K N 0.612 121.028 120.400 0.027 0.000 2.025 428 K HA -0.093 4.228 4.320 0.001 0.000 0.207 428 K C 1.778 178.376 176.600 -0.002 0.000 1.049 428 K CA 1.272 57.564 56.287 0.008 0.000 0.933 428 K CB 0.014 32.513 32.500 -0.003 0.000 0.714 428 K HN 0.345 nan 8.250 nan 0.000 0.438 429 K N 0.250 120.650 120.400 0.000 0.000 2.296 429 K HA -0.085 4.235 4.320 0.001 0.000 0.200 429 K C 1.374 177.952 176.600 -0.035 0.000 1.048 429 K CA 1.022 57.302 56.287 -0.013 0.000 0.966 429 K CB 0.151 32.648 32.500 -0.004 0.000 0.754 429 K HN 0.121 nan 8.250 nan 0.000 0.466 430 Q N 0.355 120.131 119.800 -0.039 0.000 2.280 430 Q HA 0.115 4.456 4.340 0.001 0.000 0.201 430 Q C 0.296 176.113 176.000 -0.306 0.000 0.890 430 Q CA 0.297 56.016 55.803 -0.139 0.000 0.947 430 Q CB 0.790 29.480 28.738 -0.080 0.000 1.081 430 Q HN 0.657 nan 8.270 nan 0.000 0.502 431 G N 0.451 109.144 108.800 -0.177 0.000 2.162 431 G HA2 -0.319 3.642 3.960 0.001 0.000 0.260 431 G HA3 -0.319 3.642 3.960 0.001 0.000 0.260 431 G C -0.114 174.684 174.900 -0.170 0.000 0.976 431 G CA 0.008 45.002 45.100 -0.178 0.000 0.655 431 G HN 0.377 nan 8.290 nan 0.000 0.533 432 Y N 0.593 120.880 120.300 -0.022 0.000 2.258 432 Y HA 0.406 4.956 4.550 -0.000 0.000 0.345 432 Y C -1.274 174.616 175.900 -0.016 0.000 1.303 432 Y CA -1.716 56.371 58.100 -0.022 0.000 1.537 432 Y CB 0.316 38.758 38.460 -0.030 0.000 1.383 432 Y HN 0.004 nan 8.280 nan 0.000 0.606 433 P HA -0.055 nan 4.420 nan 0.000 0.263 433 P C -1.216 176.124 177.300 0.068 0.000 1.175 433 P CA 0.143 63.301 63.100 0.097 0.000 0.761 433 P CB 0.301 32.048 31.700 0.078 0.000 0.794 434 A N 3.760 126.609 122.820 0.048 0.000 2.537 434 A HA 0.215 4.536 4.320 0.001 0.000 0.260 434 A C -0.199 177.403 177.584 0.030 0.000 1.082 434 A CA 0.285 52.343 52.037 0.034 0.000 0.765 434 A CB -0.884 18.135 19.000 0.032 0.000 1.019 434 A HN 0.561 nan 8.150 nan 0.000 0.507 435 L N 3.170 124.399 121.223 0.010 0.000 2.329 435 L HA 0.654 4.994 4.340 0.001 0.000 0.279 435 L C -0.447 176.409 176.870 -0.023 0.000 1.014 435 L CA -0.382 54.454 54.840 -0.007 0.000 0.814 435 L CB 1.723 43.757 42.059 -0.041 0.000 1.257 435 L HN 0.788 nan 8.230 nan 0.000 0.424 436 H N 3.059 122.063 119.070 -0.110 0.000 2.495 436 H HA 0.743 5.299 4.556 0.000 0.000 0.348 436 H C -1.630 173.567 175.328 -0.219 0.000 1.113 436 H CA -0.601 55.329 56.048 -0.196 0.000 1.195 436 H CB 1.876 31.491 29.762 -0.245 0.000 1.521 436 H HN 0.463 nan 8.280 nan 0.000 0.509 437 V N 6.811 126.128 119.914 -0.996 0.000 2.483 437 V HA 0.267 4.387 4.120 0.001 0.000 0.297 437 V C -0.749 174.924 176.094 -0.703 0.000 1.027 437 V CA -0.484 61.452 62.300 -0.607 0.000 0.855 437 V CB 0.677 32.257 31.823 -0.405 0.000 0.995 437 V HN 0.681 nan 8.190 nan 0.000 0.424 438 F N 3.006 122.810 119.950 -0.243 0.000 2.380 438 F HA 0.398 4.925 4.527 0.000 0.000 0.325 438 F C 1.156 176.950 175.800 -0.010 0.000 1.136 438 F CA 0.412 58.320 58.000 -0.154 0.000 1.171 438 F CB 1.515 40.355 39.000 -0.267 0.000 1.230 438 F HN 0.501 nan 8.300 nan 0.000 0.554 439 S N 0.270 116.203 115.700 0.387 0.000 2.593 439 S HA 0.033 4.504 4.470 0.001 0.000 0.269 439 S C 1.368 176.172 174.600 0.339 0.000 1.334 439 S CA -0.112 58.293 58.200 0.342 0.000 1.015 439 S CB 0.905 64.407 63.200 0.504 0.000 0.912 439 S HN 0.820 nan 8.310 nan 0.000 0.541 440 T N 1.470 116.081 114.554 0.095 0.000 2.929 440 T HA -0.046 4.304 4.350 0.001 0.000 0.271 440 T C 1.148 175.850 174.700 0.003 0.000 1.085 440 T CA 1.115 63.221 62.100 0.010 0.000 1.125 440 T CB -0.710 68.058 68.868 -0.167 0.000 0.874 440 T HN 0.625 nan 8.240 nan 0.000 0.494 441 F N -0.180 120.019 119.950 0.415 0.000 2.797 441 F HA 0.354 4.882 4.527 0.001 0.000 0.302 441 F C 1.624 177.643 175.800 0.365 0.000 1.130 441 F CA -0.875 57.363 58.000 0.397 0.000 1.387 441 F CB -0.439 38.825 39.000 0.441 0.000 1.107 441 F HN 0.088 nan 8.300 nan 0.000 0.577 442 F N 0.094 120.261 119.950 0.362 0.000 2.084 442 F HA -0.227 4.301 4.527 0.001 0.000 0.296 442 F C 2.454 178.144 175.800 -0.183 0.000 1.111 442 F CA 1.494 59.470 58.000 -0.040 0.000 1.224 442 F CB -0.865 38.190 39.000 0.091 0.000 0.991 442 F HN 0.019 nan 8.300 nan 0.000 0.471 443 Y N 1.541 121.704 120.300 -0.228 0.000 2.128 443 Y HA -0.094 4.456 4.550 0.001 0.000 0.284 443 Y C -0.829 174.898 175.900 -0.287 0.000 1.154 443 Y CA 1.903 59.803 58.100 -0.333 0.000 1.149 443 Y CB -1.876 36.545 38.460 -0.066 0.000 0.976 443 Y HN 0.055 nan 8.280 nan 0.000 0.505 444 P HA -0.159 nan 4.420 nan 0.000 0.219 444 P C 1.221 178.404 177.300 -0.195 0.000 1.146 444 P CA 2.033 65.091 63.100 -0.070 0.000 0.808 444 P CB 0.038 31.822 31.700 0.139 0.000 0.779 445 K N -0.597 119.628 120.400 -0.291 0.000 2.211 445 K HA 0.004 4.324 4.320 0.001 0.000 0.201 445 K C 1.719 178.021 176.600 -0.497 0.000 1.052 445 K CA 0.628 56.706 56.287 -0.349 0.000 0.973 445 K CB -1.067 31.167 32.500 -0.443 0.000 0.766 445 K HN -0.050 nan 8.250 nan 0.000 0.466 446 L N 0.939 121.724 121.223 -0.730 0.000 2.109 446 L HA 0.080 4.421 4.340 0.001 0.000 0.207 446 L C 1.978 178.532 176.870 -0.525 0.000 1.086 446 L CA 1.747 56.158 54.840 -0.715 0.000 0.760 446 L CB -0.409 41.030 42.059 -1.033 0.000 0.910 446 L HN 0.134 nan 8.230 nan 0.000 0.437 447 K N -0.985 119.054 120.400 -0.601 0.000 2.155 447 K HA -0.095 4.226 4.320 0.001 0.000 0.203 447 K C 1.977 178.409 176.600 -0.280 0.000 1.052 447 K CA 1.329 57.328 56.287 -0.481 0.000 0.948 447 K CB -0.039 32.114 32.500 -0.578 0.000 0.728 447 K HN 0.530 nan 8.250 nan 0.000 0.448 448 S N -2.102 113.452 115.700 -0.243 0.000 2.511 448 S HA 0.146 4.617 4.470 0.001 0.000 0.214 448 S C 1.505 176.026 174.600 -0.132 0.000 0.997 448 S CA 0.169 58.278 58.200 -0.153 0.000 0.908 448 S CB 1.118 64.251 63.200 -0.113 0.000 0.803 448 S HN 0.324 nan 8.310 nan 0.000 0.504 449 G N 0.085 108.784 108.800 -0.169 0.000 2.945 449 G HA2 0.538 4.498 3.960 0.001 0.000 0.225 449 G HA3 0.538 4.498 3.960 0.001 0.000 0.225 449 G C 0.785 175.617 174.900 -0.114 0.000 1.046 449 G CA 0.158 45.181 45.100 -0.129 0.000 0.842 449 G HN 1.221 nan 8.290 nan 0.000 0.543 450 G N -0.687 108.030 108.800 -0.139 0.000 2.787 450 G HA2 -0.250 3.710 3.960 0.001 0.000 0.685 450 G HA3 -0.250 3.710 3.960 0.001 0.000 0.685 450 G C 0.384 175.268 174.900 -0.025 0.000 1.437 450 G CA 0.146 45.207 45.100 -0.066 0.000 0.872 450 G HN 0.634 nan 8.290 nan 0.000 0.566 451 Y N 0.682 120.953 120.300 -0.049 0.000 2.132 451 Y HA -0.291 4.259 4.550 0.000 0.000 0.280 451 Y C 3.031 178.945 175.900 0.023 0.000 1.193 451 Y CA 3.145 61.260 58.100 0.024 0.000 1.157 451 Y CB -0.031 38.451 38.460 0.037 0.000 0.966 451 Y HN 0.569 nan 8.280 nan 0.000 0.511 452 Q N -0.179 119.645 119.800 0.039 0.000 2.181 452 Q HA -0.173 4.167 4.340 0.001 0.000 0.205 452 Q C 2.500 178.447 176.000 -0.089 0.000 0.980 452 Q CA 1.394 57.179 55.803 -0.030 0.000 0.862 452 Q CB -0.892 27.870 28.738 0.041 0.000 0.905 452 Q HN 0.660 nan 8.270 nan 0.000 0.429 453 A N 0.529 123.282 122.820 -0.111 0.000 2.066 453 A HA -0.029 4.292 4.320 0.001 0.000 0.218 453 A C 1.887 179.350 177.584 -0.201 0.000 1.157 453 A CA 1.438 53.402 52.037 -0.121 0.000 0.670 453 A CB 0.023 18.928 19.000 -0.159 0.000 0.804 453 A HN 0.263 nan 8.150 nan 0.000 0.453 454 V N -2.883 116.833 119.914 -0.330 0.000 3.330 454 V HA 0.177 4.297 4.120 0.001 0.000 0.309 454 V C 1.401 177.448 176.094 -0.079 0.000 1.481 454 V CA 0.626 62.661 62.300 -0.440 0.000 1.068 454 V CB -0.238 31.163 31.823 -0.702 0.000 0.935 454 V HN 0.481 nan 8.190 nan 0.000 0.453 455 K N 1.450 121.673 120.400 -0.295 0.000 2.152 455 K HA -0.032 4.288 4.320 0.001 0.000 0.206 455 K C 1.939 178.584 176.600 0.074 0.000 1.048 455 K CA 1.669 57.739 56.287 -0.361 0.000 0.933 455 K CB -0.481 31.659 32.500 -0.600 0.000 0.721 455 K HN 0.406 nan 8.250 nan 0.000 0.447 456 R N -0.628 119.991 120.500 0.198 0.000 2.299 456 R HA 0.005 4.346 4.340 0.001 0.000 0.197 456 R C 0.869 177.374 176.300 0.342 0.000 0.971 456 R CA 0.573 56.816 56.100 0.238 0.000 1.030 456 R CB -0.131 30.283 30.300 0.190 0.000 0.932 456 R HN 0.325 nan 8.270 nan 0.000 0.477 457 W N 0.800 122.190 121.300 0.150 0.000 2.611 457 W HA -0.068 4.592 4.660 0.000 0.000 0.251 457 W C 1.436 178.064 176.519 0.182 0.000 1.265 457 W CA 1.164 58.635 57.345 0.210 0.000 1.295 457 W CB -0.049 29.627 29.460 0.360 0.000 1.129 457 W HN -0.004 nan 8.180 nan 0.000 0.630 458 T N -2.098 112.672 114.554 0.360 0.000 3.228 458 T HA 0.132 4.483 4.350 0.001 0.000 0.278 458 T C 0.507 175.282 174.700 0.124 0.000 1.014 458 T CA -0.693 61.523 62.100 0.193 0.000 0.904 458 T CB -0.371 68.609 68.868 0.187 0.000 1.110 458 T HN 0.067 nan 8.240 nan 0.000 0.541 459 K N 1.421 121.896 120.400 0.125 0.000 2.511 459 K HA 0.263 4.583 4.320 0.001 0.000 0.280 459 K C 1.115 177.748 176.600 0.054 0.000 1.008 459 K CA 0.819 57.157 56.287 0.085 0.000 1.050 459 K CB -0.381 32.159 32.500 0.067 0.000 0.889 459 K HN 0.453 nan 8.250 nan 0.000 0.484 460 G N 1.059 109.889 108.800 0.049 0.000 2.198 460 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 460 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 460 G C -0.351 174.565 174.900 0.025 0.000 1.025 460 G CA 0.238 45.359 45.100 0.034 0.000 0.769 460 G HN 1.121 nan 8.290 nan 0.000 0.507 461 V N -1.132 118.795 119.914 0.022 0.000 2.817 461 V HA 0.727 4.848 4.120 0.001 0.000 0.303 461 V C -0.858 175.228 176.094 -0.015 0.000 1.151 461 V CA -0.810 61.485 62.300 -0.008 0.000 0.929 461 V CB 1.986 33.784 31.823 -0.041 0.000 1.030 461 V HN 0.477 nan 8.190 nan 0.000 0.427 462 N N 5.962 124.663 118.700 0.002 0.000 2.469 462 N HA 0.344 5.084 4.740 0.001 0.000 0.239 462 N C 0.949 176.440 175.510 -0.031 0.000 1.053 462 N CA -0.165 52.911 53.050 0.043 0.000 0.937 462 N CB 0.768 39.309 38.487 0.089 0.000 1.163 462 N HN 0.812 nan 8.380 nan 0.000 0.509 463 L N 2.163 123.306 121.223 -0.134 0.000 2.021 463 L HA -0.237 4.103 4.340 0.001 0.000 0.215 463 L C 1.040 177.718 176.870 -0.321 0.000 1.074 463 L CA 1.496 56.121 54.840 -0.358 0.000 0.760 463 L CB -0.337 41.409 42.059 -0.522 0.000 0.889 463 L HN 0.554 nan 8.230 nan 0.000 0.433 464 F N -0.462 119.511 119.950 0.038 0.000 2.771 464 F HA -0.091 4.436 4.527 0.000 0.000 0.299 464 F C 2.212 178.042 175.800 0.051 0.000 1.177 464 F CA 0.488 58.529 58.000 0.068 0.000 1.450 464 F CB -0.353 38.694 39.000 0.078 0.000 1.114 464 F HN 0.131 nan 8.300 nan 0.000 0.587 465 E N -0.444 119.836 120.200 0.133 0.000 2.385 465 E HA -0.035 4.315 4.350 0.001 0.000 0.194 465 E C 0.997 177.635 176.600 0.062 0.000 1.013 465 E CA 0.046 56.502 56.400 0.094 0.000 0.866 465 E CB 0.207 29.946 29.700 0.065 0.000 0.832 465 E HN 0.312 nan 8.360 nan 0.000 0.500 466 Q N 0.201 120.023 119.800 0.036 0.000 2.308 466 Q HA 0.115 4.455 4.340 0.001 0.000 0.207 466 Q C 0.772 176.805 176.000 0.055 0.000 1.035 466 Q CA 0.418 56.241 55.803 0.034 0.000 1.008 466 Q CB 0.506 29.255 28.738 0.019 0.000 1.168 466 Q HN 0.150 nan 8.270 nan 0.000 0.565 467 E N -0.575 119.657 120.200 0.054 0.000 2.391 467 E HA 0.300 4.651 4.350 0.001 0.000 0.206 467 E C -0.036 176.604 176.600 0.067 0.000 0.851 467 E CA 0.197 56.633 56.400 0.060 0.000 1.059 467 E CB 1.056 30.786 29.700 0.051 0.000 1.065 467 E HN 0.362 nan 8.360 nan 0.000 0.512 468 I N 1.948 122.557 120.570 0.064 0.000 2.534 468 I HA 0.364 4.534 4.170 0.001 0.000 0.288 468 I C -0.982 175.185 176.117 0.083 0.000 1.077 468 I CA -0.652 60.692 61.300 0.072 0.000 1.051 468 I CB 2.328 40.359 38.000 0.051 0.000 1.234 468 I HN -0.105 nan 8.210 nan 0.000 0.425 469 I N 6.522 127.163 120.570 0.119 0.000 2.474 469 I HA 0.479 4.650 4.170 0.001 0.000 0.294 469 I C -0.777 175.434 176.117 0.156 0.000 1.005 469 I CA -0.677 60.718 61.300 0.159 0.000 1.113 469 I CB 1.979 40.118 38.000 0.231 0.000 1.289 469 I HN 0.279 nan 8.210 nan 0.000 0.436 470 L N 6.591 127.894 121.223 0.133 0.000 2.341 470 L HA 0.593 4.934 4.340 0.001 0.000 0.278 470 L C -0.916 176.065 176.870 0.184 0.000 1.005 470 L CA -0.921 53.991 54.840 0.120 0.000 0.818 470 L CB 2.052 44.140 42.059 0.048 0.000 1.259 470 L HN 0.261 nan 8.230 nan 0.000 0.418 471 V N 3.417 123.443 119.914 0.187 0.000 2.325 471 V HA 0.315 4.435 4.120 0.001 0.000 0.280 471 V C -2.352 173.836 176.094 0.158 0.000 1.016 471 V CA -1.814 60.618 62.300 0.220 0.000 0.818 471 V CB 1.353 33.306 31.823 0.217 0.000 1.019 471 V HN 0.572 nan 8.190 nan 0.000 0.434 472 P HA 0.280 nan 4.420 nan 0.000 0.271 472 P C -0.715 176.713 177.300 0.213 0.000 1.216 472 P CA 0.008 63.208 63.100 0.167 0.000 0.771 472 P CB 0.585 32.360 31.700 0.126 0.000 0.864 473 I N 3.343 124.030 120.570 0.194 0.000 2.406 473 I HA 0.242 4.413 4.170 0.001 0.000 0.290 473 I C 0.257 176.477 176.117 0.172 0.000 0.999 473 I CA -0.365 60.988 61.300 0.088 0.000 1.124 473 I CB 0.969 38.934 38.000 -0.058 0.000 1.289 473 I HN 0.463 nan 8.210 nan 0.000 0.441 474 H N 6.867 125.928 119.070 -0.015 0.000 2.638 474 H HA 0.468 5.024 4.556 0.000 0.000 0.317 474 H C -0.556 174.640 175.328 -0.220 0.000 1.006 474 H CA -0.499 55.352 56.048 -0.329 0.000 1.222 474 H CB 1.350 30.815 29.762 -0.495 0.000 1.419 474 H HN 0.608 nan 8.280 nan 0.000 0.489 475 R N 2.413 122.525 120.500 -0.647 0.000 2.527 475 R HA 0.133 4.473 4.340 0.001 0.000 0.243 475 R C 1.527 177.350 176.300 -0.795 0.000 1.206 475 R CA -0.932 54.898 56.100 -0.451 0.000 1.134 475 R CB 0.993 31.202 30.300 -0.152 0.000 1.347 475 R HN 0.506 nan 8.270 nan 0.000 0.580 476 K N 1.043 121.179 120.400 -0.440 0.000 2.063 476 K HA -0.109 4.211 4.320 0.001 0.000 0.208 476 K C 1.191 177.545 176.600 -0.410 0.000 1.048 476 K CA 2.189 58.249 56.287 -0.377 0.000 0.928 476 K CB 0.090 32.481 32.500 -0.181 0.000 0.713 476 K HN 0.504 nan 8.250 nan 0.000 0.442 477 V N -1.624 118.063 119.914 -0.378 0.000 3.078 477 V HA 0.314 4.434 4.120 0.001 0.000 0.344 477 V C -0.307 175.580 176.094 -0.345 0.000 1.409 477 V CA -0.681 61.375 62.300 -0.407 0.000 1.146 477 V CB -0.212 31.376 31.823 -0.391 0.000 1.126 477 V HN 0.350 nan 8.190 nan 0.000 0.513 478 H N -1.392 117.382 119.070 -0.493 0.000 3.123 478 H HA 0.340 4.896 4.556 0.000 0.000 0.346 478 H C -2.378 172.779 175.328 -0.285 0.000 1.138 478 H CA -0.894 54.955 56.048 -0.332 0.000 1.273 478 H CB 1.008 30.651 29.762 -0.198 0.000 1.926 478 H HN 0.263 nan 8.280 nan 0.000 0.524 479 W N 2.885 123.971 121.300 -0.357 0.000 2.261 479 W HA 0.521 5.182 4.660 0.001 0.000 0.323 479 W C 0.575 176.781 176.519 -0.522 0.000 1.243 479 W CA -0.205 56.958 57.345 -0.303 0.000 1.210 479 W CB 1.508 30.917 29.460 -0.085 0.000 1.149 479 W HN 0.544 nan 8.180 nan 0.000 0.562 480 S N 2.113 117.784 115.700 -0.048 0.000 2.661 480 S HA 0.813 5.283 4.470 0.001 0.000 0.285 480 S C -1.932 172.656 174.600 -0.020 0.000 1.138 480 S CA -0.688 57.440 58.200 -0.120 0.000 0.855 480 S CB 1.126 64.266 63.200 -0.100 0.000 1.136 480 S HN 0.384 nan 8.310 nan 0.000 0.484 481 L N 1.997 123.115 121.223 -0.175 0.000 2.434 481 L HA 0.822 5.162 4.340 0.001 0.000 0.260 481 L C -1.764 175.036 176.870 -0.118 0.000 0.983 481 L CA -0.411 54.385 54.840 -0.073 0.000 0.820 481 L CB 2.047 44.120 42.059 0.024 0.000 1.361 481 L HN 0.482 nan 8.230 nan 0.000 0.410 482 V N 4.231 124.168 119.914 0.038 0.000 2.604 482 V HA 0.646 4.766 4.120 0.001 0.000 0.305 482 V C -0.776 175.380 176.094 0.103 0.000 1.043 482 V CA -0.721 61.643 62.300 0.106 0.000 0.888 482 V CB 1.931 33.849 31.823 0.158 0.000 0.995 482 V HN 0.501 nan 8.190 nan 0.000 0.429 483 V N 5.957 125.932 119.914 0.102 0.000 2.378 483 V HA 0.513 4.633 4.120 0.001 0.000 0.288 483 V C -0.343 175.834 176.094 0.138 0.000 1.016 483 V CA -0.326 62.038 62.300 0.106 0.000 0.840 483 V CB 1.661 33.528 31.823 0.073 0.000 0.994 483 V HN 0.701 nan 8.190 nan 0.000 0.431 484 I N 4.021 124.688 120.570 0.162 0.000 2.354 484 I HA 0.364 4.534 4.170 0.001 0.000 0.286 484 I C -0.349 175.876 176.117 0.180 0.000 1.007 484 I CA -0.224 61.198 61.300 0.203 0.000 1.167 484 I CB 1.426 39.572 38.000 0.243 0.000 1.320 484 I HN 0.494 nan 8.210 nan 0.000 0.458 485 D N 7.421 127.915 120.400 0.157 0.000 2.456 485 D HA 0.226 4.866 4.640 0.001 0.000 0.219 485 D C 0.909 177.261 176.300 0.086 0.000 1.126 485 D CA -0.277 53.786 54.000 0.104 0.000 0.890 485 D CB 1.220 42.061 40.800 0.068 0.000 1.025 485 D HN 0.483 nan 8.370 nan 0.000 0.511 486 L N 3.001 124.293 121.223 0.115 0.000 2.456 486 L HA -0.029 4.311 4.340 0.001 0.000 0.224 486 L C 2.289 179.158 176.870 -0.002 0.000 1.148 486 L CA 0.541 55.442 54.840 0.102 0.000 0.825 486 L CB -0.090 42.083 42.059 0.190 0.000 0.937 486 L HN 0.174 nan 8.230 nan 0.000 0.450 487 R N 0.963 121.463 120.500 0.001 0.000 2.189 487 R HA -0.052 4.288 4.340 0.001 0.000 0.218 487 R C 1.168 177.428 176.300 -0.066 0.000 1.074 487 R CA 0.852 56.941 56.100 -0.018 0.000 0.991 487 R CB 0.083 30.385 30.300 0.004 0.000 0.883 487 R HN 0.435 nan 8.270 nan 0.000 0.457 488 K N -0.267 120.074 120.400 -0.098 0.000 2.589 488 K HA 0.195 4.515 4.320 0.001 0.000 0.198 488 K C -0.617 175.831 176.600 -0.253 0.000 1.114 488 K CA -0.418 55.790 56.287 -0.132 0.000 1.070 488 K CB 0.732 33.198 32.500 -0.057 0.000 0.860 488 K HN -0.164 nan 8.250 nan 0.000 0.536 489 K N 1.261 121.403 120.400 -0.431 0.000 3.490 489 K HA -0.216 4.105 4.320 0.001 0.000 0.273 489 K C -0.173 176.175 176.600 -0.419 0.000 0.916 489 K CA 0.851 56.551 56.287 -0.979 0.000 0.718 489 K CB -2.438 29.060 32.500 -1.671 0.000 1.477 489 K HN 0.701 nan 8.250 nan 0.000 0.452 490 C N -1.304 117.965 119.300 -0.052 0.000 2.712 490 C HA 0.789 5.249 4.460 0.001 0.000 0.308 490 C C -0.352 174.723 174.990 0.141 0.000 1.201 490 C CA -1.365 57.689 59.018 0.059 0.000 1.554 490 C CB 0.997 28.821 27.740 0.139 0.000 2.117 490 C HN 0.322 nan 8.230 nan 0.000 0.480 491 L N 2.644 123.901 121.223 0.056 0.000 2.352 491 L HA 0.739 5.080 4.340 0.001 0.000 0.269 491 L C 0.163 177.104 176.870 0.118 0.000 1.034 491 L CA -0.067 54.836 54.840 0.105 0.000 0.806 491 L CB 1.176 43.286 42.059 0.085 0.000 1.244 491 L HN 0.825 nan 8.230 nan 0.000 0.447 492 K N 0.976 121.464 120.400 0.147 0.000 2.553 492 K HA 0.317 4.637 4.320 0.001 0.000 0.250 492 K C -2.046 174.640 176.600 0.143 0.000 0.953 492 K CA -0.735 55.640 56.287 0.148 0.000 0.800 492 K CB 1.813 34.385 32.500 0.119 0.000 1.243 492 K HN 0.470 nan 8.250 nan 0.000 0.435 493 Y N 4.874 125.176 120.300 0.004 0.000 2.342 493 Y HA 0.418 4.968 4.550 0.000 0.000 0.338 493 Y C -1.501 174.364 175.900 -0.059 0.000 0.965 493 Y CA -0.814 57.273 58.100 -0.022 0.000 1.159 493 Y CB 0.676 39.122 38.460 -0.024 0.000 1.157 493 Y HN 0.409 nan 8.280 nan 0.000 0.486 494 L N 6.690 127.540 121.223 -0.621 0.000 2.305 494 L HA 0.413 4.753 4.340 0.001 0.000 0.284 494 L C -0.668 175.815 176.870 -0.645 0.000 1.013 494 L CA -0.346 54.132 54.840 -0.604 0.000 0.819 494 L CB 1.407 43.050 42.059 -0.694 0.000 1.227 494 L HN 0.599 nan 8.230 nan 0.000 0.417 495 D N 0.305 120.483 120.400 -0.370 0.000 2.787 495 D HA 0.232 4.872 4.640 0.001 0.000 0.246 495 D C 0.631 176.987 176.300 0.095 0.000 1.150 495 D CA -0.138 53.817 54.000 -0.076 0.000 0.864 495 D CB 2.205 43.064 40.800 0.099 0.000 1.481 495 D HN 0.499 nan 8.370 nan 0.000 0.509 496 S N 2.654 118.468 115.700 0.190 0.000 2.527 496 S HA -0.066 4.404 4.470 0.001 0.000 0.222 496 S C 1.327 175.865 174.600 -0.105 0.000 0.985 496 S CA 0.110 58.287 58.200 -0.038 0.000 0.921 496 S CB 0.036 62.941 63.200 -0.493 0.000 0.772 496 S HN 0.426 nan 8.310 nan 0.000 0.529 497 M N 1.822 121.434 119.600 0.021 0.000 2.637 497 M HA 0.422 4.903 4.480 0.001 0.000 0.286 497 M C 1.334 177.610 176.300 -0.041 0.000 1.246 497 M CA 0.104 55.353 55.300 -0.084 0.000 0.978 497 M CB -0.700 31.719 32.600 -0.301 0.000 1.417 497 M HN 0.454 nan 8.290 nan 0.000 0.487 498 G N 0.102 108.906 108.800 0.007 0.000 2.413 498 G HA2 -0.364 3.596 3.960 0.001 0.000 0.259 498 G HA3 -0.364 3.596 3.960 0.001 0.000 0.259 498 G C 0.440 175.381 174.900 0.068 0.000 1.003 498 G CA 0.890 46.008 45.100 0.030 0.000 0.629 498 G HN 0.547 nan 8.290 nan 0.000 0.548 499 Q N 0.135 119.984 119.800 0.081 0.000 2.616 499 Q HA 0.291 4.631 4.340 0.001 0.000 0.269 499 Q C 0.469 176.581 176.000 0.187 0.000 1.148 499 Q CA 0.588 56.458 55.803 0.112 0.000 1.003 499 Q CB 0.291 29.097 28.738 0.114 0.000 1.322 499 Q HN 0.259 nan 8.270 nan 0.000 0.518 500 K N 0.006 120.464 120.400 0.097 0.000 2.123 500 K HA 0.401 4.721 4.320 0.001 0.000 0.259 500 K C -0.069 176.411 176.600 -0.199 0.000 0.960 500 K CA -0.301 56.014 56.287 0.047 0.000 0.872 500 K CB 1.840 34.365 32.500 0.042 0.000 1.079 500 K HN 0.861 nan 8.250 nan 0.000 0.440 501 G N 1.439 109.960 108.800 -0.466 0.000 4.543 501 G HA2 -0.006 3.954 3.960 0.001 0.000 0.286 501 G HA3 -0.006 3.954 3.960 0.001 0.000 0.286 501 G C 0.681 175.313 174.900 -0.446 0.000 1.112 501 G CA -0.171 44.350 45.100 -0.965 0.000 0.870 501 G HN 0.632 nan 8.290 nan 0.000 0.540 502 H N 0.744 119.666 119.070 -0.247 0.000 2.387 502 H HA -0.022 4.534 4.556 0.001 0.000 0.299 502 H C 2.345 177.574 175.328 -0.165 0.000 1.099 502 H CA 1.344 57.289 56.048 -0.171 0.000 1.315 502 H CB 0.312 29.994 29.762 -0.134 0.000 1.380 502 H HN 0.400 nan 8.280 nan 0.000 0.513 503 R N 0.166 120.664 120.500 -0.004 0.000 2.240 503 R HA 0.016 4.356 4.340 0.001 0.000 0.203 503 R C 2.313 178.623 176.300 0.016 0.000 1.011 503 R CA 0.198 56.298 56.100 -0.001 0.000 1.007 503 R CB 0.129 30.425 30.300 -0.007 0.000 0.911 503 R HN 0.279 nan 8.270 nan 0.000 0.468 504 I N -0.254 120.290 120.570 -0.044 0.000 2.286 504 I HA -0.300 3.870 4.170 0.001 0.000 0.245 504 I C 2.170 178.334 176.117 0.078 0.000 1.104 504 I CA 0.773 62.086 61.300 0.021 0.000 1.397 504 I CB -0.186 37.662 38.000 -0.253 0.000 1.072 504 I HN 0.226 nan 8.210 nan 0.000 0.417 505 C N 0.789 120.104 119.300 0.025 0.000 2.440 505 C HA -0.108 4.353 4.460 0.001 0.000 0.278 505 C C 2.645 177.743 174.990 0.180 0.000 1.295 505 C CA 0.748 59.848 59.018 0.136 0.000 1.738 505 C CB -0.995 26.868 27.740 0.205 0.000 1.987 505 C HN 0.496 nan 8.230 nan 0.000 0.492 506 E N 0.860 121.111 120.200 0.085 0.000 2.072 506 E HA -0.123 4.228 4.350 0.001 0.000 0.191 506 E C 1.970 178.619 176.600 0.082 0.000 0.985 506 E CA 1.074 57.522 56.400 0.080 0.000 0.801 506 E CB -0.155 29.548 29.700 0.005 0.000 0.750 506 E HN 0.621 nan 8.360 nan 0.000 0.452 507 I N 1.069 121.688 120.570 0.082 0.000 2.208 507 I HA -0.292 3.878 4.170 0.001 0.000 0.245 507 I C 2.353 178.537 176.117 0.112 0.000 1.097 507 I CA 1.144 62.482 61.300 0.065 0.000 1.363 507 I CB -0.280 37.745 38.000 0.042 0.000 1.051 507 I HN 0.129 nan 8.210 nan 0.000 0.413 508 L N -0.195 121.133 121.223 0.174 0.000 2.109 508 L HA -0.188 4.153 4.340 0.001 0.000 0.207 508 L C 2.487 179.476 176.870 0.197 0.000 1.086 508 L CA 0.695 55.664 54.840 0.215 0.000 0.760 508 L CB -0.394 41.793 42.059 0.214 0.000 0.910 508 L HN 0.263 nan 8.230 nan 0.000 0.437 509 L N -0.115 121.171 121.223 0.104 0.000 2.201 509 L HA -0.188 4.152 4.340 0.001 0.000 0.212 509 L C 2.411 179.226 176.870 -0.092 0.000 1.105 509 L CA 1.592 56.405 54.840 -0.046 0.000 0.775 509 L CB -0.546 41.501 42.059 -0.020 0.000 0.913 509 L HN 0.230 nan 8.230 nan 0.000 0.440 510 Q N -1.466 118.328 119.800 -0.010 0.000 2.123 510 Q HA -0.260 4.080 4.340 0.001 0.000 0.199 510 Q C 2.136 178.100 176.000 -0.060 0.000 0.966 510 Q CA 1.885 57.660 55.803 -0.047 0.000 0.845 510 Q CB -0.692 28.037 28.738 -0.015 0.000 0.907 510 Q HN 0.643 nan 8.270 nan 0.000 0.439 511 Y N 0.086 120.364 120.300 -0.038 0.000 2.181 511 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 511 Y C 1.569 177.492 175.900 0.039 0.000 1.146 511 Y CA 1.653 59.773 58.100 0.034 0.000 1.164 511 Y CB -0.222 38.288 38.460 0.082 0.000 0.982 511 Y HN 0.153 nan 8.280 nan 0.000 0.515 512 L N 0.069 121.149 121.223 -0.239 0.000 2.083 512 L HA -0.214 4.126 4.340 0.001 0.000 0.209 512 L C 2.567 179.327 176.870 -0.184 0.000 1.083 512 L CA 1.682 56.385 54.840 -0.228 0.000 0.752 512 L CB -0.635 41.336 42.059 -0.146 0.000 0.899 512 L HN 0.289 nan 8.230 nan 0.000 0.433 513 Q N 0.626 120.279 119.800 -0.246 0.000 2.020 513 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 513 Q C 1.733 177.557 176.000 -0.294 0.000 0.982 513 Q CA 2.024 57.688 55.803 -0.232 0.000 0.838 513 Q CB -0.287 28.324 28.738 -0.211 0.000 0.899 513 Q HN 0.382 nan 8.270 nan 0.000 0.423 514 D N -0.104 120.029 120.400 -0.445 0.000 2.218 514 D HA -0.135 4.505 4.640 0.001 0.000 0.204 514 D C 1.651 177.437 176.300 -0.857 0.000 0.976 514 D CA 0.797 54.349 54.000 -0.747 0.000 0.853 514 D CB 0.059 40.190 40.800 -1.114 0.000 0.939 514 D HN 0.362 nan 8.370 nan 0.000 0.481 515 E N 0.516 120.374 120.200 -0.569 0.000 2.028 515 E HA -0.101 4.249 4.350 0.001 0.000 0.190 515 E C 2.043 178.683 176.600 0.066 0.000 0.984 515 E CA 0.403 56.740 56.400 -0.105 0.000 0.800 515 E CB -0.153 29.462 29.700 -0.143 0.000 0.758 515 E HN 0.062 nan 8.360 nan 0.000 0.448 516 S N 0.582 116.329 115.700 0.078 0.000 2.368 516 S HA -0.190 4.280 4.470 0.001 0.000 0.225 516 S C 1.995 176.531 174.600 -0.106 0.000 1.030 516 S CA 1.836 60.002 58.200 -0.057 0.000 0.999 516 S CB -0.065 62.943 63.200 -0.321 0.000 0.844 516 S HN 0.156 nan 8.310 nan 0.000 0.459 517 K N -0.297 120.023 120.400 -0.132 0.000 2.026 517 K HA -0.080 4.240 4.320 0.001 0.000 0.208 517 K C 2.058 178.619 176.600 -0.064 0.000 1.048 517 K CA 1.857 58.075 56.287 -0.115 0.000 0.929 517 K CB -0.480 31.932 32.500 -0.148 0.000 0.713 517 K HN 0.385 nan 8.250 nan 0.000 0.439 518 T N 1.186 115.709 114.554 -0.052 0.000 2.812 518 T HA -0.031 4.319 4.350 0.001 0.000 0.264 518 T C 1.555 176.306 174.700 0.085 0.000 1.042 518 T CA 1.035 63.163 62.100 0.046 0.000 1.140 518 T CB 0.050 69.018 68.868 0.168 0.000 0.870 518 T HN 0.157 nan 8.240 nan 0.000 0.445 519 K N 0.757 121.221 120.400 0.106 0.000 2.262 519 K HA 0.232 4.552 4.320 0.001 0.000 0.200 519 K C 2.061 178.706 176.600 0.074 0.000 1.049 519 K CA 0.565 56.922 56.287 0.117 0.000 0.979 519 K CB 0.146 32.754 32.500 0.180 0.000 0.773 519 K HN 0.274 nan 8.250 nan 0.000 0.474 520 R N 0.013 120.529 120.500 0.026 0.000 2.316 520 R HA 0.146 4.487 4.340 0.001 0.000 0.201 520 R C 0.050 176.329 176.300 -0.034 0.000 0.888 520 R CA -0.033 56.056 56.100 -0.019 0.000 1.041 520 R CB 0.257 30.494 30.300 -0.105 0.000 1.115 520 R HN 0.250 nan 8.270 nan 0.000 0.559 521 N N 1.506 120.185 118.700 -0.035 0.000 2.783 521 N HA -0.157 4.583 4.740 0.001 0.000 0.247 521 N C -1.384 174.093 175.510 -0.056 0.000 1.089 521 N CA 0.505 53.534 53.050 -0.036 0.000 0.690 521 N CB -0.448 38.028 38.487 -0.017 0.000 0.991 521 N HN 0.329 nan 8.380 nan 0.000 0.552 522 S N -0.654 114.994 115.700 -0.087 0.000 2.556 522 S HA 0.542 5.013 4.470 0.001 0.000 0.271 522 S C -1.282 173.247 174.600 -0.119 0.000 1.135 522 S CA -1.056 57.087 58.200 -0.095 0.000 0.858 522 S CB 2.585 65.721 63.200 -0.107 0.000 1.114 522 S HN 0.126 nan 8.310 nan 0.000 0.468 523 D N 0.673 121.018 120.400 -0.091 0.000 2.326 523 D HA 0.553 5.193 4.640 0.001 0.000 0.251 523 D C -0.739 175.522 176.300 -0.065 0.000 1.023 523 D CA -0.379 53.568 54.000 -0.088 0.000 0.966 523 D CB 1.279 42.041 40.800 -0.063 0.000 1.156 523 D HN 0.303 nan 8.370 nan 0.000 0.494 524 L N 1.636 122.828 121.223 -0.052 0.000 2.325 524 L HA 0.197 4.537 4.340 0.001 0.000 0.279 524 L C 0.371 177.289 176.870 0.079 0.000 1.054 524 L CA -0.537 54.329 54.840 0.042 0.000 0.804 524 L CB 0.544 42.578 42.059 -0.042 0.000 1.200 524 L HN 0.232 nan 8.230 nan 0.000 0.436 525 N N 2.872 121.678 118.700 0.178 0.000 2.602 525 N HA 0.122 4.862 4.740 0.001 0.000 0.238 525 N C 0.856 176.517 175.510 0.252 0.000 1.084 525 N CA 0.037 53.177 53.050 0.149 0.000 0.952 525 N CB 0.242 38.799 38.487 0.116 0.000 1.244 525 N HN 0.618 nan 8.380 nan 0.000 0.512 526 L N 1.837 123.157 121.223 0.161 0.000 2.456 526 L HA -0.204 4.136 4.340 0.001 0.000 0.225 526 L C 1.372 178.388 176.870 0.243 0.000 1.142 526 L CA 0.409 55.358 54.840 0.182 0.000 0.796 526 L CB -0.210 41.889 42.059 0.066 0.000 0.920 526 L HN 0.482 nan 8.230 nan 0.000 0.446 527 L N -0.364 120.970 121.223 0.185 0.000 2.217 527 L HA -0.137 4.203 4.340 0.001 0.000 0.211 527 L C 2.253 179.202 176.870 0.132 0.000 1.107 527 L CA 1.567 56.489 54.840 0.136 0.000 0.783 527 L CB -0.508 41.603 42.059 0.087 0.000 0.919 527 L HN 0.272 nan 8.230 nan 0.000 0.442 528 E N -2.358 117.933 120.200 0.152 0.000 2.482 528 E HA -0.117 4.234 4.350 0.001 0.000 0.196 528 E C -0.317 176.201 176.600 -0.137 0.000 1.047 528 E CA 0.037 56.433 56.400 -0.007 0.000 0.869 528 E CB 0.005 29.654 29.700 -0.085 0.000 0.836 528 E HN 0.288 nan 8.360 nan 0.000 0.520 529 W N 1.379 122.669 121.300 -0.017 0.000 2.512 529 W HA 0.311 4.973 4.660 0.003 0.000 0.335 529 W C 0.404 176.843 176.519 -0.134 0.000 1.088 529 W CA -0.589 56.712 57.345 -0.073 0.000 1.236 529 W CB 1.230 30.640 29.460 -0.084 0.000 1.307 529 W HN -0.253 nan 8.180 nan 0.000 0.567 530 T N -1.447 113.074 114.554 -0.056 0.000 2.906 530 T HA 0.551 4.901 4.350 0.001 0.000 0.295 530 T C -1.051 173.323 174.700 -0.542 0.000 1.075 530 T CA -0.971 60.999 62.100 -0.217 0.000 1.005 530 T CB 1.738 70.496 68.868 -0.184 0.000 1.136 530 T HN 0.452 nan 8.240 nan 0.000 0.498 531 H N 1.140 119.996 119.070 -0.357 0.000 2.538 531 H HA 0.417 4.973 4.556 0.001 0.000 0.353 531 H C -0.729 174.291 175.328 -0.514 0.000 1.109 531 H CA -0.693 55.140 56.048 -0.359 0.000 1.192 531 H CB 1.523 31.130 29.762 -0.259 0.000 1.555 531 H HN 0.675 nan 8.280 nan 0.000 0.518 532 H N 1.135 120.256 119.070 0.085 0.000 2.823 532 H HA 0.141 4.698 4.556 0.001 0.000 0.332 532 H C -0.600 174.752 175.328 0.040 0.000 0.980 532 H CA -0.429 55.649 56.048 0.050 0.000 1.286 532 H CB 2.087 31.868 29.762 0.031 0.000 1.541 532 H HN 0.417 nan 8.280 nan 0.000 0.521 533 S N 5.304 121.083 115.700 0.132 0.000 2.475 533 S HA 0.172 4.642 4.470 0.001 0.000 0.249 533 S C 0.362 175.016 174.600 0.089 0.000 1.298 533 S CA -0.782 57.489 58.200 0.118 0.000 1.125 533 S CB -0.363 62.892 63.200 0.093 0.000 1.054 533 S HN 0.383 nan 8.310 nan 0.000 0.484 534 M N 3.536 123.161 119.600 0.043 0.000 2.234 534 M HA -0.056 4.424 4.480 0.001 0.000 0.409 534 M C 0.592 176.869 176.300 -0.037 0.000 1.378 534 M CA 0.972 56.252 55.300 -0.035 0.000 0.815 534 M CB -0.928 31.607 32.600 -0.108 0.000 1.971 534 M HN 0.441 nan 8.290 nan 0.000 0.506 535 K N 5.031 125.388 120.400 -0.072 0.000 2.319 535 K HA 0.086 4.407 4.320 0.001 0.000 0.265 535 K C -1.448 175.104 176.600 -0.081 0.000 1.000 535 K CA -1.332 54.934 56.287 -0.036 0.000 0.943 535 K CB 0.074 32.590 32.500 0.027 0.000 0.950 535 K HN 0.314 nan 8.250 nan 0.000 0.485 536 P HA -0.216 nan 4.420 nan 0.000 0.218 536 P C 0.468 177.808 177.300 0.067 0.000 1.146 536 P CA 1.383 64.519 63.100 0.060 0.000 0.820 536 P CB 0.023 31.780 31.700 0.096 0.000 0.778 537 H N -2.153 116.922 119.070 0.008 0.000 2.551 537 H HA 0.252 4.809 4.556 0.000 0.000 0.271 537 H C 1.122 176.448 175.328 -0.003 0.000 0.984 537 H CA 0.309 56.361 56.048 0.006 0.000 1.164 537 H CB -0.286 29.479 29.762 0.006 0.000 1.437 537 H HN 0.213 nan 8.280 nan 0.000 0.550 538 E N 1.485 121.400 120.200 -0.475 0.000 2.122 538 E HA 0.135 4.485 4.350 0.001 0.000 0.190 538 E C 0.926 177.422 176.600 -0.174 0.000 0.977 538 E CA 0.595 56.788 56.400 -0.345 0.000 0.820 538 E CB 0.574 30.061 29.700 -0.356 0.000 0.770 538 E HN 0.556 nan 8.360 nan 0.000 0.462 539 I N -0.757 119.734 120.570 -0.132 0.000 2.530 539 I HA 0.422 4.592 4.170 0.001 0.000 0.297 539 I C -2.673 173.464 176.117 0.034 0.000 1.011 539 I CA -3.227 58.032 61.300 -0.069 0.000 1.107 539 I CB 1.776 39.696 38.000 -0.134 0.000 1.285 539 I HN -0.302 nan 8.210 nan 0.000 0.436 540 P HA 0.034 nan 4.420 nan 0.000 0.262 540 P C -0.987 176.488 177.300 0.292 0.000 1.199 540 P CA 0.189 63.374 63.100 0.141 0.000 0.763 540 P CB 0.714 32.420 31.700 0.009 0.000 0.790 541 Q N 2.115 121.991 119.800 0.126 0.000 2.312 541 Q HA 0.174 4.514 4.340 0.001 0.000 0.236 541 Q C 0.731 176.646 176.000 -0.142 0.000 0.965 541 Q CA -0.297 55.478 55.803 -0.047 0.000 0.894 541 Q CB 0.783 29.512 28.738 -0.015 0.000 1.225 541 Q HN 0.554 nan 8.270 nan 0.000 0.478 542 Q N -0.216 119.313 119.800 -0.450 0.000 2.212 542 Q HA 0.543 4.884 4.340 0.001 0.000 0.238 542 Q C -0.391 175.580 176.000 -0.047 0.000 0.955 542 Q CA -0.494 55.129 55.803 -0.300 0.000 0.906 542 Q CB 0.745 29.183 28.738 -0.500 0.000 1.215 542 Q HN 0.536 nan 8.270 nan 0.000 0.478 543 L N 1.491 122.749 121.223 0.058 0.000 3.186 543 L HA 0.437 4.778 4.340 0.001 0.000 0.292 543 L C -1.120 175.799 176.870 0.082 0.000 1.303 543 L CA -0.437 54.440 54.840 0.062 0.000 0.940 543 L CB -0.716 41.390 42.059 0.078 0.000 1.358 543 L HN 0.846 nan 8.230 nan 0.000 0.581 544 N N -2.243 116.508 118.700 0.085 0.000 3.356 544 N HA 0.270 5.011 4.740 0.001 0.000 0.246 544 N C -0.067 175.512 175.510 0.115 0.000 1.480 544 N CA -0.333 52.793 53.050 0.127 0.000 0.877 544 N CB 0.607 39.225 38.487 0.219 0.000 1.431 544 N HN -0.122 nan 8.380 nan 0.000 0.500 545 G N -1.749 107.142 108.800 0.151 0.000 3.702 545 G HA2 0.333 4.293 3.960 0.001 0.000 0.288 545 G HA3 0.333 4.293 3.960 0.001 0.000 0.288 545 G C 0.111 175.124 174.900 0.188 0.000 1.193 545 G CA 0.320 45.487 45.100 0.113 0.000 0.952 545 G HN 0.835 nan 8.290 nan 0.000 0.544 546 S N -1.962 113.914 115.700 0.293 0.000 2.684 546 S HA 0.100 4.570 4.470 0.001 0.000 0.268 546 S C 0.486 175.293 174.600 0.345 0.000 1.075 546 S CA -0.194 58.269 58.200 0.439 0.000 1.184 546 S CB 0.463 64.017 63.200 0.590 0.000 1.129 546 S HN 0.024 nan 8.310 nan 0.000 0.630 547 D N 2.850 123.422 120.400 0.287 0.000 2.358 547 D HA 0.207 4.848 4.640 0.001 0.000 0.224 547 D C 1.671 178.205 176.300 0.391 0.000 1.123 547 D CA 0.595 54.788 54.000 0.322 0.000 0.833 547 D CB 0.634 41.665 40.800 0.384 0.000 0.946 547 D HN 0.574 nan 8.370 nan 0.000 0.505 548 S N -0.472 115.406 115.700 0.297 0.000 2.371 548 S HA -0.085 4.385 4.470 0.001 0.000 0.224 548 S C 2.217 177.001 174.600 0.307 0.000 1.029 548 S CA 1.032 59.404 58.200 0.286 0.000 0.978 548 S CB -0.646 62.725 63.200 0.285 0.000 0.833 548 S HN 0.222 nan 8.310 nan 0.000 0.466 549 G N 1.951 110.958 108.800 0.344 0.000 2.440 549 G HA2 -0.142 3.819 3.960 0.001 0.000 0.218 549 G HA3 -0.142 3.819 3.960 0.001 0.000 0.218 549 G C 1.501 176.364 174.900 -0.062 0.000 1.154 549 G CA 1.197 46.349 45.100 0.086 0.000 0.767 549 G HN 0.373 nan 8.290 nan 0.000 0.552 550 M N -0.364 119.245 119.600 0.015 0.000 2.175 550 M HA 0.155 4.636 4.480 0.001 0.000 0.264 550 M C 2.298 178.446 176.300 -0.252 0.000 1.063 550 M CA 0.733 55.949 55.300 -0.140 0.000 1.119 550 M CB -0.996 31.559 32.600 -0.073 0.000 1.377 550 M HN 0.236 nan 8.290 nan 0.000 0.415 551 F N 0.557 120.373 119.950 -0.224 0.000 2.186 551 F HA -0.127 4.400 4.527 0.000 0.000 0.299 551 F C 2.535 178.026 175.800 -0.514 0.000 1.090 551 F CA 1.373 59.106 58.000 -0.446 0.000 1.307 551 F CB -1.121 37.683 39.000 -0.326 0.000 1.019 551 F HN 0.153 nan 8.300 nan 0.000 0.489 552 T N -0.844 113.723 114.554 0.022 0.000 2.652 552 T HA -0.245 4.106 4.350 0.001 0.000 0.267 552 T C 2.214 176.911 174.700 -0.005 0.000 1.039 552 T CA 1.748 63.911 62.100 0.105 0.000 1.153 552 T CB -0.935 67.971 68.868 0.064 0.000 0.863 552 T HN 0.327 nan 8.240 nan 0.000 0.428 553 C N 1.454 120.650 119.300 -0.173 0.000 2.413 553 C HA -0.037 4.424 4.460 0.001 0.000 0.276 553 C C 2.733 177.607 174.990 -0.193 0.000 1.236 553 C CA 0.483 59.373 59.018 -0.213 0.000 1.735 553 C CB -0.705 26.703 27.740 -0.554 0.000 2.031 553 C HN 0.457 nan 8.230 nan 0.000 0.474 554 K N 0.093 120.221 120.400 -0.454 0.000 2.211 554 K HA -0.035 4.286 4.320 0.001 0.000 0.203 554 K C 1.584 178.132 176.600 -0.088 0.000 1.050 554 K CA 1.334 57.274 56.287 -0.577 0.000 0.945 554 K CB -0.714 30.854 32.500 -1.553 0.000 0.732 554 K HN 0.698 nan 8.250 nan 0.000 0.451 555 Y N 0.837 121.171 120.300 0.057 0.000 2.200 555 Y HA -0.222 4.328 4.550 0.000 0.000 0.290 555 Y C 2.452 178.421 175.900 0.114 0.000 1.137 555 Y CA 0.615 58.805 58.100 0.149 0.000 1.163 555 Y CB -0.143 38.391 38.460 0.123 0.000 0.988 555 Y HN 0.068 nan 8.280 nan 0.000 0.518 556 A N 0.041 123.006 122.820 0.242 0.000 1.902 556 A HA -0.254 4.066 4.320 0.001 0.000 0.217 556 A C 1.776 179.434 177.584 0.123 0.000 1.181 556 A CA 2.051 54.176 52.037 0.147 0.000 0.623 556 A CB -0.787 18.276 19.000 0.106 0.000 0.818 556 A HN 0.441 nan 8.150 nan 0.000 0.443 557 D N -1.495 118.999 120.400 0.156 0.000 2.092 557 D HA -0.180 4.460 4.640 0.001 0.000 0.193 557 D C 1.701 178.067 176.300 0.110 0.000 0.994 557 D CA 1.625 55.692 54.000 0.112 0.000 0.828 557 D CB -0.282 40.603 40.800 0.143 0.000 0.963 557 D HN 0.482 nan 8.370 nan 0.000 0.450 558 Y N 0.369 120.678 120.300 0.016 0.000 2.184 558 Y HA -0.034 4.517 4.550 0.000 0.000 0.290 558 Y C 2.444 178.339 175.900 -0.008 0.000 1.129 558 Y CA 0.366 58.478 58.100 0.021 0.000 1.144 558 Y CB -0.470 38.067 38.460 0.128 0.000 0.995 558 Y HN 0.050 nan 8.280 nan 0.000 0.513 559 I N -0.080 120.611 120.570 0.202 0.000 2.208 559 I HA -0.309 3.862 4.170 0.001 0.000 0.245 559 I C 2.421 178.551 176.117 0.022 0.000 1.097 559 I CA 2.070 63.428 61.300 0.098 0.000 1.363 559 I CB -1.648 36.407 38.000 0.092 0.000 1.051 559 I HN 0.287 nan 8.210 nan 0.000 0.413 560 S N 0.707 116.402 115.700 -0.009 0.000 2.500 560 S HA -0.128 4.342 4.470 0.001 0.000 0.239 560 S C 1.779 176.274 174.600 -0.176 0.000 0.989 560 S CA 0.731 58.889 58.200 -0.070 0.000 0.951 560 S CB -0.330 62.818 63.200 -0.086 0.000 0.759 560 S HN 0.459 nan 8.310 nan 0.000 0.523 561 R N 0.476 120.823 120.500 -0.255 0.000 2.577 561 R HA 0.232 4.572 4.340 0.001 0.000 0.344 561 R C -0.607 175.580 176.300 -0.189 0.000 1.037 561 R CA 0.156 55.970 56.100 -0.478 0.000 1.102 561 R CB 0.251 30.075 30.300 -0.793 0.000 1.313 561 R HN 0.167 nan 8.270 nan 0.000 0.561 562 D N 1.135 121.497 120.400 -0.064 0.000 2.811 562 D HA -0.220 4.420 4.640 0.001 0.000 0.231 562 D C -0.410 175.897 176.300 0.012 0.000 1.157 562 D CA 1.328 55.328 54.000 0.000 0.000 0.716 562 D CB -0.496 40.319 40.800 0.025 0.000 1.077 562 D HN 0.295 nan 8.370 nan 0.000 0.428 563 K N 1.031 121.439 120.400 0.013 0.000 2.235 563 K HA 0.332 4.652 4.320 0.001 0.000 0.266 563 K C -2.462 174.255 176.600 0.195 0.000 0.980 563 K CA -1.721 54.599 56.287 0.056 0.000 0.849 563 K CB 1.881 34.332 32.500 -0.082 0.000 1.098 563 K HN -0.199 nan 8.250 nan 0.000 0.445 564 P HA 0.008 nan 4.420 nan 0.000 0.268 564 P C -0.417 177.021 177.300 0.230 0.000 1.204 564 P CA -0.205 62.987 63.100 0.153 0.000 0.768 564 P CB 0.428 32.180 31.700 0.087 0.000 0.842 565 I N 3.536 124.149 120.570 0.073 0.000 2.668 565 I HA -0.015 4.155 4.170 0.001 0.000 0.285 565 I C 1.694 177.696 176.117 -0.192 0.000 1.168 565 I CA 1.288 62.489 61.300 -0.164 0.000 1.424 565 I CB -0.239 37.635 38.000 -0.211 0.000 1.377 565 I HN 0.473 nan 8.210 nan 0.000 0.560 566 T N 1.877 116.297 114.554 -0.225 0.000 3.080 566 T HA 0.243 4.593 4.350 0.001 0.000 0.280 566 T C 0.304 174.962 174.700 -0.071 0.000 0.926 566 T CA -0.376 61.678 62.100 -0.076 0.000 0.883 566 T CB -0.536 68.398 68.868 0.110 0.000 1.194 566 T HN 0.243 nan 8.240 nan 0.000 0.541 567 F N 3.173 123.070 119.950 -0.087 0.000 2.390 567 F HA 0.747 5.274 4.527 0.000 0.000 0.307 567 F C 0.361 176.157 175.800 -0.007 0.000 1.227 567 F CA -0.493 57.501 58.000 -0.010 0.000 1.179 567 F CB -0.019 39.031 39.000 0.083 0.000 1.280 567 F HN 0.164 nan 8.300 nan 0.000 0.548 568 T N -2.879 111.810 114.554 0.225 0.000 2.778 568 T HA 0.249 4.599 4.350 0.001 0.000 0.293 568 T C 0.370 175.237 174.700 0.277 0.000 1.144 568 T CA -0.443 61.766 62.100 0.182 0.000 1.010 568 T CB 1.390 70.340 68.868 0.137 0.000 1.325 568 T HN 0.733 nan 8.240 nan 0.000 0.515 569 Q N -0.177 119.833 119.800 0.350 0.000 2.234 569 Q HA -0.180 4.160 4.340 0.001 0.000 0.206 569 Q C 1.679 177.751 176.000 0.120 0.000 0.980 569 Q CA 1.958 57.954 55.803 0.321 0.000 0.869 569 Q CB -0.788 28.140 28.738 0.317 0.000 0.912 569 Q HN 0.822 nan 8.270 nan 0.000 0.436 570 H N -0.875 118.216 119.070 0.034 0.000 2.457 570 H HA -0.064 4.492 4.556 0.001 0.000 0.294 570 H C 1.450 176.689 175.328 -0.148 0.000 1.064 570 H CA 1.349 57.376 56.048 -0.035 0.000 1.330 570 H CB 0.389 30.136 29.762 -0.025 0.000 1.395 570 H HN 0.405 nan 8.280 nan 0.000 0.541 571 Q N -0.406 119.309 119.800 -0.142 0.000 2.389 571 Q HA -0.028 4.312 4.340 0.001 0.000 0.204 571 Q C 2.214 177.772 176.000 -0.736 0.000 0.944 571 Q CA 0.204 55.663 55.803 -0.574 0.000 0.908 571 Q CB 0.185 28.360 28.738 -0.939 0.000 1.002 571 Q HN 0.273 nan 8.270 nan 0.000 0.493 572 M N 0.333 119.733 119.600 -0.334 0.000 2.089 572 M HA -0.142 4.338 4.480 0.001 0.000 0.257 572 M C -0.812 175.403 176.300 -0.141 0.000 1.071 572 M CA 1.844 57.055 55.300 -0.148 0.000 1.096 572 M CB -2.078 30.496 32.600 -0.044 0.000 1.330 572 M HN 0.029 nan 8.290 nan 0.000 0.403 573 P HA -0.140 nan 4.420 nan 0.000 0.215 573 P C 2.094 179.316 177.300 -0.129 0.000 1.153 573 P CA 1.038 64.047 63.100 -0.151 0.000 0.853 573 P CB -0.104 31.507 31.700 -0.149 0.000 0.788 574 L N -2.108 119.004 121.223 -0.184 0.000 2.005 574 L HA -0.145 4.196 4.340 0.001 0.000 0.207 574 L C 2.231 179.083 176.870 -0.029 0.000 1.072 574 L CA 1.711 56.463 54.840 -0.146 0.000 0.744 574 L CB -0.684 41.233 42.059 -0.235 0.000 0.895 574 L HN -0.087 nan 8.230 nan 0.000 0.433 575 F N 0.688 120.559 119.950 -0.131 0.000 2.120 575 F HA -0.264 4.263 4.527 0.000 0.000 0.300 575 F C 2.775 178.486 175.800 -0.149 0.000 1.095 575 F CA 1.285 59.185 58.000 -0.167 0.000 1.249 575 F CB -0.981 37.851 39.000 -0.280 0.000 0.995 575 F HN 0.082 nan 8.300 nan 0.000 0.480 576 R N 0.143 120.679 120.500 0.060 0.000 2.083 576 R HA -0.171 4.169 4.340 0.001 0.000 0.237 576 R C 2.236 178.536 176.300 0.000 0.000 1.137 576 R CA 1.620 57.711 56.100 -0.014 0.000 0.951 576 R CB -0.320 29.949 30.300 -0.051 0.000 0.851 576 R HN 0.258 nan 8.270 nan 0.000 0.434 577 K N 0.416 120.821 120.400 0.010 0.000 2.062 577 K HA -0.126 4.194 4.320 0.001 0.000 0.205 577 K C 2.107 178.764 176.600 0.095 0.000 1.051 577 K CA 0.928 57.234 56.287 0.032 0.000 0.941 577 K CB -0.044 32.461 32.500 0.008 0.000 0.719 577 K HN 0.047 nan 8.250 nan 0.000 0.440 578 K N 1.124 121.585 120.400 0.101 0.000 2.103 578 K HA -0.157 4.163 4.320 0.001 0.000 0.207 578 K C 2.137 178.870 176.600 0.222 0.000 1.048 578 K CA 1.332 57.712 56.287 0.155 0.000 0.930 578 K CB -0.030 32.559 32.500 0.148 0.000 0.716 578 K HN 0.090 nan 8.250 nan 0.000 0.444 579 M N 0.635 120.311 119.600 0.127 0.000 2.175 579 M HA -0.138 4.342 4.480 0.001 0.000 0.264 579 M C 1.981 178.357 176.300 0.126 0.000 1.063 579 M CA 1.318 56.680 55.300 0.104 0.000 1.119 579 M CB 0.034 32.584 32.600 -0.084 0.000 1.377 579 M HN 0.127 nan 8.290 nan 0.000 0.415 580 V N -0.628 119.343 119.914 0.096 0.000 2.427 580 V HA -0.249 3.871 4.120 0.001 0.000 0.248 580 V C 1.775 177.942 176.094 0.121 0.000 1.051 580 V CA 2.010 64.346 62.300 0.060 0.000 1.048 580 V CB -0.828 31.010 31.823 0.025 0.000 0.666 580 V HN 0.822 nan 8.190 nan 0.000 0.456 581 W N 1.371 122.711 121.300 0.066 0.000 2.354 581 W HA -0.123 4.537 4.660 0.000 0.000 0.315 581 W C 2.413 179.053 176.519 0.200 0.000 1.206 581 W CA 2.236 59.668 57.345 0.145 0.000 1.290 581 W CB -0.167 29.359 29.460 0.111 0.000 1.152 581 W HN 0.330 nan 8.180 nan 0.000 0.489 582 E N -0.031 120.430 120.200 0.434 0.000 2.160 582 E HA -0.248 4.103 4.350 0.001 0.000 0.195 582 E C 2.072 178.759 176.600 0.145 0.000 0.991 582 E CA 1.635 58.221 56.400 0.311 0.000 0.810 582 E CB -0.429 29.514 29.700 0.405 0.000 0.742 582 E HN 0.424 nan 8.360 nan 0.000 0.466 583 I N 0.625 121.261 120.570 0.110 0.000 2.406 583 I HA -0.208 3.962 4.170 0.001 0.000 0.249 583 I C 2.194 178.249 176.117 -0.103 0.000 1.122 583 I CA 0.598 61.932 61.300 0.057 0.000 1.431 583 I CB -0.019 37.922 38.000 -0.097 0.000 1.087 583 I HN 0.087 nan 8.210 nan 0.000 0.424 584 L N -0.110 120.978 121.223 -0.224 0.000 2.017 584 L HA -0.218 4.122 4.340 0.001 0.000 0.208 584 L C 2.333 178.880 176.870 -0.537 0.000 1.073 584 L CA 1.295 55.900 54.840 -0.392 0.000 0.745 584 L CB -0.752 41.015 42.059 -0.485 0.000 0.894 584 L HN 0.364 nan 8.230 nan 0.000 0.432 585 H N 0.053 118.834 119.070 -0.482 0.000 2.539 585 H HA 0.054 4.610 4.556 0.001 0.000 0.267 585 H C 0.378 175.566 175.328 -0.233 0.000 0.982 585 H CA 0.123 55.887 56.048 -0.474 0.000 1.146 585 H CB 0.227 29.411 29.762 -0.963 0.000 1.382 585 H HN 0.400 nan 8.280 nan 0.000 0.577 586 Q N 0.769 120.550 119.800 -0.031 0.000 2.435 586 Q HA -0.243 4.097 4.340 0.001 0.000 0.312 586 Q C -0.075 175.954 176.000 0.048 0.000 1.333 586 Q CA 0.612 56.461 55.803 0.076 0.000 0.883 586 Q CB -1.261 27.490 28.738 0.023 0.000 1.170 586 Q HN 0.606 nan 8.270 nan 0.000 0.443 587 Q N 0.090 119.927 119.800 0.061 0.000 2.295 587 Q HA 0.599 4.939 4.340 0.001 0.000 0.268 587 Q C -1.550 174.562 176.000 0.186 0.000 1.010 587 Q CA -0.685 55.178 55.803 0.101 0.000 0.856 587 Q CB 1.381 30.184 28.738 0.108 0.000 1.349 587 Q HN 0.298 nan 8.270 nan 0.000 0.412 588 L N 3.885 125.190 121.223 0.137 0.000 2.343 588 L HA 0.564 4.904 4.340 0.001 0.000 0.275 588 L C -0.250 176.716 176.870 0.159 0.000 1.056 588 L CA -0.751 54.176 54.840 0.145 0.000 0.804 588 L CB 1.092 43.161 42.059 0.017 0.000 1.203 588 L HN 0.617 nan 8.230 nan 0.000 0.440 589 L N 0.000 121.315 121.223 0.154 0.000 2.949 589 L HA 0.000 4.340 4.340 0.001 0.000 0.249 589 L CA 0.000 54.891 54.840 0.085 0.000 0.813 589 L CB 0.000 42.081 42.059 0.037 0.000 0.961 589 L HN 0.000 nan 8.230 nan 0.000 0.502