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 3ljb_1_B DATA FIRST_RESID 367 DATA SEQUENCE DENEKMFFLI DKVNAFNQDI TALMQGEETV GEEDIRLFTR LRHEFHKWST DATA SEQUENCE IIENNFQEGH KILSRKIQKX XXXXXXXXXX XXXXYRTFET IVKQQIKALE DATA SEQUENCE EPAVDMLHTV TDMVRLAFTD VSIKNFEEFF NLHRTAKSKI EDIRAEQERE DATA SEQUENCE GEKLIRLHFQ MEQIVXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXE IFQHLMAYHQ EASKRISSHI PLIIQFFMLQ TYGQQLQKAM DATA SEQUENCE LQLLQDKDTY SWLLKERSDT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 367 D C 0.000 176.348 176.300 0.080 0.000 2.045 367 D CA 0.000 54.040 54.000 0.066 0.000 0.868 367 D CB 0.000 40.848 40.800 0.081 0.000 0.688 368 E N 0.270 120.516 120.200 0.077 0.000 2.110 368 E HA -0.117 4.387 4.350 0.258 0.000 0.193 368 E C 1.392 178.069 176.600 0.129 0.000 0.988 368 E CA 1.175 57.632 56.400 0.095 0.000 0.804 368 E CB -0.051 29.685 29.700 0.060 0.000 0.745 368 E HN 0.465 nan 8.360 nan 0.000 0.458 369 N N -0.204 118.572 118.700 0.126 0.000 2.309 369 N HA -0.157 4.737 4.740 0.258 0.000 0.182 369 N C 1.754 177.415 175.510 0.251 0.000 1.018 369 N CA 0.505 53.654 53.050 0.165 0.000 0.876 369 N CB 0.131 38.742 38.487 0.207 0.000 0.972 369 N HN 0.151 nan 8.380 nan 0.000 0.434 370 E N 0.972 121.296 120.200 0.207 0.000 2.072 370 E HA -0.171 4.334 4.350 0.258 0.000 0.190 370 E C 1.642 178.363 176.600 0.200 0.000 0.982 370 E CA 0.885 57.417 56.400 0.220 0.000 0.803 370 E CB 0.197 29.983 29.700 0.144 0.000 0.755 370 E HN 0.248 nan 8.360 nan 0.000 0.453 371 K N 0.361 120.839 120.400 0.130 0.000 2.032 371 K HA -0.182 4.293 4.320 0.258 0.000 0.209 371 K C 2.294 178.891 176.600 -0.005 0.000 1.048 371 K CA 1.798 58.130 56.287 0.076 0.000 0.927 371 K CB -0.206 32.364 32.500 0.117 0.000 0.712 371 K HN 0.173 nan 8.250 nan 0.000 0.441 372 M N -0.180 119.403 119.600 -0.029 0.000 2.082 372 M HA -0.227 4.408 4.480 0.258 0.000 0.258 372 M C 1.645 177.784 176.300 -0.268 0.000 1.069 372 M CA 1.848 56.979 55.300 -0.282 0.000 1.102 372 M CB -0.095 32.390 32.600 -0.191 0.000 1.336 372 M HN 0.057 nan 8.290 nan 0.000 0.404 373 F N -0.760 119.187 119.950 -0.004 0.000 2.259 373 F HA -0.122 4.559 4.527 0.257 0.000 0.298 373 F C 2.021 177.819 175.800 -0.003 0.000 1.088 373 F CA 1.295 59.293 58.000 -0.004 0.000 1.358 373 F CB -0.784 38.227 39.000 0.018 0.000 1.040 373 F HN 0.159 nan 8.300 nan 0.000 0.505 374 F N -0.224 119.763 119.950 0.061 0.000 2.134 374 F HA -0.213 4.469 4.527 0.258 0.000 0.299 374 F C 2.165 177.900 175.800 -0.109 0.000 1.097 374 F CA 1.076 59.066 58.000 -0.018 0.000 1.264 374 F CB -0.211 38.767 39.000 -0.037 0.000 1.001 374 F HN -0.058 nan 8.300 nan 0.000 0.479 375 L N 0.394 121.651 121.223 0.057 0.000 2.109 375 L HA -0.095 4.400 4.340 0.258 0.000 0.207 375 L C 2.055 178.840 176.870 -0.142 0.000 1.086 375 L CA 1.545 56.313 54.840 -0.121 0.000 0.760 375 L CB -0.771 41.067 42.059 -0.369 0.000 0.910 375 L HN 0.203 nan 8.230 nan 0.000 0.437 376 I N -0.358 120.135 120.570 -0.128 0.000 2.127 376 I HA -0.333 3.992 4.170 0.258 0.000 0.241 376 I C 2.098 178.189 176.117 -0.043 0.000 1.075 376 I CA 1.565 62.822 61.300 -0.072 0.000 1.334 376 I CB -0.532 37.452 38.000 -0.028 0.000 1.040 376 I HN 0.281 nan 8.210 nan 0.000 0.405 377 D N 0.863 121.223 120.400 -0.067 0.000 2.104 377 D HA -0.177 4.618 4.640 0.258 0.000 0.194 377 D C 2.182 178.412 176.300 -0.115 0.000 0.994 377 D CA 1.211 55.141 54.000 -0.116 0.000 0.830 377 D CB -0.221 40.442 40.800 -0.227 0.000 0.959 377 D HN 0.236 nan 8.370 nan 0.000 0.452 378 K N 0.610 120.924 120.400 -0.143 0.000 2.057 378 K HA -0.022 4.453 4.320 0.258 0.000 0.206 378 K C 2.331 179.035 176.600 0.175 0.000 1.050 378 K CA 0.224 56.507 56.287 -0.007 0.000 0.935 378 K CB -0.731 31.760 32.500 -0.015 0.000 0.715 378 K HN 0.090 nan 8.250 nan 0.000 0.439 379 V N 2.131 122.106 119.914 0.103 0.000 2.343 379 V HA -0.229 4.046 4.120 0.258 0.000 0.247 379 V C 2.177 178.372 176.094 0.169 0.000 1.051 379 V CA 1.822 64.213 62.300 0.151 0.000 1.036 379 V CB -0.547 31.290 31.823 0.025 0.000 0.654 379 V HN 0.333 nan 8.190 nan 0.000 0.451 380 N N 0.178 118.923 118.700 0.074 0.000 2.216 380 N HA -0.044 4.851 4.740 0.258 0.000 0.183 380 N C 1.718 177.244 175.510 0.027 0.000 1.017 380 N CA 1.386 54.462 53.050 0.044 0.000 0.861 380 N CB -0.210 38.284 38.487 0.011 0.000 0.986 380 N HN 0.402 nan 8.380 nan 0.000 0.428 381 A N -0.305 122.527 122.820 0.020 0.000 1.930 381 A HA -0.067 4.408 4.320 0.258 0.000 0.217 381 A C 2.129 179.696 177.584 -0.028 0.000 1.175 381 A CA 0.954 52.978 52.037 -0.020 0.000 0.627 381 A CB -1.059 17.918 19.000 -0.039 0.000 0.815 381 A HN 0.444 nan 8.150 nan 0.000 0.443 382 F N 1.629 121.497 119.950 -0.137 0.000 2.069 382 F HA -0.237 4.445 4.527 0.258 0.000 0.298 382 F C 1.967 177.678 175.800 -0.149 0.000 1.113 382 F CA 2.197 60.076 58.000 -0.201 0.000 1.214 382 F CB -0.293 38.596 39.000 -0.185 0.000 0.978 382 F HN 0.207 nan 8.300 nan 0.000 0.474 383 N N 0.606 119.326 118.700 0.033 0.000 2.149 383 N HA -0.204 4.691 4.740 0.258 0.000 0.188 383 N C 1.758 177.156 175.510 -0.186 0.000 1.019 383 N CA 1.671 54.660 53.050 -0.100 0.000 0.857 383 N CB -0.584 37.923 38.487 0.033 0.000 0.997 383 N HN 0.552 nan 8.380 nan 0.000 0.426 384 Q N 0.229 119.947 119.800 -0.137 0.000 2.084 384 Q HA -0.109 4.386 4.340 0.258 0.000 0.202 384 Q C 1.097 176.982 176.000 -0.192 0.000 0.978 384 Q CA 1.152 56.873 55.803 -0.136 0.000 0.844 384 Q CB -0.021 28.661 28.738 -0.093 0.000 0.898 384 Q HN 0.334 nan 8.270 nan 0.000 0.426 385 D N 0.349 120.595 120.400 -0.255 0.000 2.144 385 D HA -0.135 4.660 4.640 0.258 0.000 0.199 385 D C 1.782 177.874 176.300 -0.346 0.000 0.984 385 D CA 0.844 54.673 54.000 -0.286 0.000 0.834 385 D CB -0.044 40.559 40.800 -0.328 0.000 0.955 385 D HN 0.173 nan 8.370 nan 0.000 0.465 386 I N 1.009 121.267 120.570 -0.520 0.000 2.226 386 I HA -0.192 4.133 4.170 0.258 0.000 0.245 386 I C 2.217 178.154 176.117 -0.300 0.000 1.100 386 I CA 1.110 62.083 61.300 -0.546 0.000 1.374 386 I CB -1.337 36.184 38.000 -0.798 0.000 1.057 386 I HN 0.001 nan 8.210 nan 0.000 0.413 387 T N 1.435 115.846 114.554 -0.238 0.000 2.746 387 T HA -0.126 4.379 4.350 0.258 0.000 0.267 387 T C 2.040 176.663 174.700 -0.129 0.000 1.039 387 T CA 1.568 63.575 62.100 -0.154 0.000 1.142 387 T CB -0.268 68.524 68.868 -0.126 0.000 0.866 387 T HN 0.464 nan 8.240 nan 0.000 0.444 388 A N 0.967 123.708 122.820 -0.132 0.000 1.972 388 A HA -0.002 4.473 4.320 0.258 0.000 0.219 388 A C 2.180 179.708 177.584 -0.093 0.000 1.169 388 A CA 1.041 53.014 52.037 -0.107 0.000 0.635 388 A CB -0.654 18.287 19.000 -0.099 0.000 0.810 388 A HN 0.340 nan 8.150 nan 0.000 0.446 389 L N -0.729 120.446 121.223 -0.081 0.000 2.027 389 L HA -0.049 4.446 4.340 0.258 0.000 0.206 389 L C 2.589 179.450 176.870 -0.014 0.000 1.074 389 L CA 1.956 56.787 54.840 -0.015 0.000 0.745 389 L CB -0.783 41.309 42.059 0.054 0.000 0.898 389 L HN 0.418 nan 8.230 nan 0.000 0.433 390 M N -1.599 117.983 119.600 -0.030 0.000 2.358 390 M HA -0.214 4.421 4.480 0.258 0.000 0.264 390 M C 1.427 177.623 176.300 -0.174 0.000 1.064 390 M CA 1.423 56.694 55.300 -0.049 0.000 1.093 390 M CB -0.179 32.395 32.600 -0.043 0.000 1.401 390 M HN 0.293 nan 8.290 nan 0.000 0.440 391 Q N -0.629 119.052 119.800 -0.199 0.000 2.198 391 Q HA 0.224 4.719 4.340 0.258 0.000 0.209 391 Q C 0.910 176.704 176.000 -0.345 0.000 0.848 391 Q CA 0.205 55.847 55.803 -0.267 0.000 0.974 391 Q CB 0.859 29.499 28.738 -0.163 0.000 1.115 391 Q HN 0.645 nan 8.270 nan 0.000 0.494 392 G N 2.499 111.092 108.800 -0.345 0.000 2.168 392 G HA2 -0.322 3.792 3.960 0.258 0.000 0.257 392 G HA3 -0.322 3.792 3.960 0.258 0.000 0.257 392 G C 0.227 175.083 174.900 -0.073 0.000 0.997 392 G CA 0.909 45.878 45.100 -0.219 0.000 0.708 392 G HN 0.584 nan 8.290 nan 0.000 0.520 393 E N -0.059 120.093 120.200 -0.079 0.000 2.789 393 E HA 0.332 4.837 4.350 0.258 0.000 0.208 393 E C 0.607 177.181 176.600 -0.044 0.000 0.988 393 E CA -0.280 56.089 56.400 -0.053 0.000 1.092 393 E CB 0.312 29.973 29.700 -0.064 0.000 1.066 393 E HN 0.563 nan 8.360 nan 0.000 0.465 394 E N 1.441 121.620 120.200 -0.036 0.000 2.373 394 E HA 0.056 4.561 4.350 0.258 0.000 0.263 394 E C -0.089 176.495 176.600 -0.027 0.000 1.073 394 E CA -0.310 56.068 56.400 -0.038 0.000 0.894 394 E CB 0.802 30.481 29.700 -0.035 0.000 1.008 394 E HN 0.130 nan 8.360 nan 0.000 0.420 395 T N -0.566 113.969 114.554 -0.032 0.000 2.851 395 T HA 0.443 4.948 4.350 0.258 0.000 0.298 395 T C 0.594 175.282 174.700 -0.019 0.000 0.977 395 T CA -0.457 61.628 62.100 -0.025 0.000 1.126 395 T CB 0.551 69.401 68.868 -0.029 0.000 0.916 395 T HN 0.541 nan 8.240 nan 0.000 0.529 396 V N 0.441 120.347 119.914 -0.012 0.000 3.158 396 V HA 1.001 5.275 4.120 0.258 0.000 0.311 396 V C 0.561 176.650 176.094 -0.008 0.000 1.181 396 V CA -0.945 61.349 62.300 -0.008 0.000 1.054 396 V CB 1.317 33.139 31.823 -0.003 0.000 1.085 396 V HN 1.145 nan 8.190 nan 0.000 0.446 397 G N 0.343 109.139 108.800 -0.007 0.000 2.580 397 G HA2 0.433 4.547 3.960 0.258 0.000 0.278 397 G HA3 0.433 4.547 3.960 0.258 0.000 0.278 397 G C 0.654 175.550 174.900 -0.008 0.000 1.212 397 G CA 0.446 45.541 45.100 -0.007 0.000 0.939 397 G HN 1.112 nan 8.290 nan 0.000 0.513 398 E N -0.353 119.842 120.200 -0.008 0.000 2.051 398 E HA -0.184 4.320 4.350 0.258 0.000 0.192 398 E C 1.508 178.102 176.600 -0.010 0.000 0.991 398 E CA 1.735 58.130 56.400 -0.008 0.000 0.799 398 E CB -0.189 29.507 29.700 -0.008 0.000 0.748 398 E HN 0.707 nan 8.360 nan 0.000 0.449 399 E N 0.734 120.928 120.200 -0.011 0.000 2.498 399 E HA 0.017 4.522 4.350 0.258 0.000 0.203 399 E C 0.018 176.609 176.600 -0.015 0.000 1.013 399 E CA -0.291 56.101 56.400 -0.014 0.000 0.927 399 E CB 0.316 30.008 29.700 -0.013 0.000 1.012 399 E HN 0.097 nan 8.360 nan 0.000 0.482 400 D N 0.290 120.683 120.400 -0.011 0.000 2.349 400 D HA 0.109 4.903 4.640 0.258 0.000 0.239 400 D C -0.612 175.681 176.300 -0.012 0.000 1.315 400 D CA 0.125 54.118 54.000 -0.010 0.000 0.937 400 D CB 0.736 41.532 40.800 -0.006 0.000 1.133 400 D HN 0.051 nan 8.370 nan 0.000 0.489 401 I N -0.113 120.451 120.570 -0.010 0.000 2.827 401 I HA 0.313 4.638 4.170 0.258 0.000 0.298 401 I C -0.738 175.382 176.117 0.004 0.000 1.235 401 I CA -0.699 60.596 61.300 -0.008 0.000 1.021 401 I CB 1.751 39.737 38.000 -0.023 0.000 1.259 401 I HN 0.350 nan 8.210 nan 0.000 0.427 402 R N 4.252 124.764 120.500 0.020 0.000 2.594 402 R HA 0.200 4.695 4.340 0.258 0.000 0.272 402 R C 0.893 177.225 176.300 0.053 0.000 1.074 402 R CA -0.488 55.637 56.100 0.043 0.000 1.105 402 R CB 0.469 30.812 30.300 0.071 0.000 1.008 402 R HN 0.671 nan 8.270 nan 0.000 0.472 403 L N 2.654 123.916 121.223 0.065 0.000 2.013 403 L HA -0.226 4.269 4.340 0.258 0.000 0.212 403 L C 1.724 178.656 176.870 0.104 0.000 1.073 403 L CA 1.853 56.730 54.840 0.061 0.000 0.753 403 L CB -0.612 41.486 42.059 0.065 0.000 0.890 403 L HN 0.658 nan 8.230 nan 0.000 0.432 404 F N -0.048 119.892 119.950 -0.017 0.000 2.216 404 F HA -0.164 4.500 4.527 0.229 0.000 0.300 404 F C 2.327 178.123 175.800 -0.007 0.000 1.085 404 F CA 1.826 59.825 58.000 -0.002 0.000 1.326 404 F CB -0.707 38.303 39.000 0.016 0.000 1.027 404 F HN 0.101 nan 8.300 nan 0.000 0.497 405 T N -0.125 114.441 114.554 0.020 0.000 2.857 405 T HA -0.115 4.390 4.350 0.258 0.000 0.266 405 T C 2.064 176.713 174.700 -0.084 0.000 1.048 405 T CA 1.168 63.236 62.100 -0.054 0.000 1.139 405 T CB -0.093 68.774 68.868 -0.003 0.000 0.874 405 T HN 0.189 nan 8.240 nan 0.000 0.455 406 R N 0.406 120.867 120.500 -0.066 0.000 2.081 406 R HA -0.000 4.495 4.340 0.258 0.000 0.235 406 R C 2.238 178.436 176.300 -0.171 0.000 1.131 406 R CA 1.023 57.081 56.100 -0.070 0.000 0.960 406 R CB -0.539 29.732 30.300 -0.049 0.000 0.856 406 R HN 0.217 nan 8.270 nan 0.000 0.436 407 L N 0.527 121.586 121.223 -0.274 0.000 2.042 407 L HA -0.173 4.322 4.340 0.258 0.000 0.210 407 L C 2.508 178.890 176.870 -0.814 0.000 1.076 407 L CA 1.660 56.156 54.840 -0.574 0.000 0.749 407 L CB -0.454 41.336 42.059 -0.449 0.000 0.893 407 L HN 0.034 nan 8.230 nan 0.000 0.432 408 R N -1.242 118.977 120.500 -0.468 0.000 2.081 408 R HA -0.194 4.301 4.340 0.258 0.000 0.235 408 R C 2.476 178.729 176.300 -0.079 0.000 1.131 408 R CA 1.646 57.604 56.100 -0.237 0.000 0.960 408 R CB -0.783 29.396 30.300 -0.200 0.000 0.856 408 R HN 0.545 nan 8.270 nan 0.000 0.436 409 H N -0.481 118.498 119.070 -0.151 0.000 2.387 409 H HA -0.102 4.608 4.556 0.257 0.000 0.299 409 H C 1.315 176.633 175.328 -0.018 0.000 1.090 409 H CA 1.768 57.792 56.048 -0.039 0.000 1.332 409 H CB 0.282 30.016 29.762 -0.046 0.000 1.386 409 H HN 0.276 nan 8.280 nan 0.000 0.516 410 E N 0.237 120.286 120.200 -0.252 0.000 2.110 410 E HA -0.127 4.378 4.350 0.258 0.000 0.193 410 E C 1.891 178.432 176.600 -0.099 0.000 0.988 410 E CA 1.085 57.318 56.400 -0.280 0.000 0.804 410 E CB -0.289 29.186 29.700 -0.376 0.000 0.745 410 E HN 0.389 nan 8.360 nan 0.000 0.458 411 F N -0.458 119.495 119.950 0.005 0.000 2.325 411 F HA -0.026 4.647 4.527 0.243 0.000 0.299 411 F C 2.363 178.234 175.800 0.118 0.000 1.090 411 F CA 1.153 59.199 58.000 0.077 0.000 1.392 411 F CB -1.043 37.976 39.000 0.032 0.000 1.053 411 F HN 0.293 nan 8.300 nan 0.000 0.521 412 H N 1.217 120.367 119.070 0.133 0.000 2.387 412 H HA -0.158 4.551 4.556 0.256 0.000 0.299 412 H C 2.319 177.662 175.328 0.025 0.000 1.090 412 H CA 1.807 57.892 56.048 0.062 0.000 1.332 412 H CB 0.026 29.799 29.762 0.018 0.000 1.386 412 H HN 0.295 nan 8.280 nan 0.000 0.516 413 K N 0.487 120.783 120.400 -0.174 0.000 2.026 413 K HA -0.196 4.279 4.320 0.258 0.000 0.208 413 K C 2.458 179.044 176.600 -0.024 0.000 1.048 413 K CA 1.479 57.655 56.287 -0.186 0.000 0.929 413 K CB -0.625 31.785 32.500 -0.149 0.000 0.713 413 K HN 0.459 nan 8.250 nan 0.000 0.439 414 W N 1.236 122.492 121.300 -0.073 0.000 2.321 414 W HA -0.256 4.576 4.660 0.286 0.000 0.306 414 W C 2.197 178.687 176.519 -0.047 0.000 1.217 414 W CA 1.742 59.081 57.345 -0.010 0.000 1.257 414 W CB -0.337 29.173 29.460 0.084 0.000 1.145 414 W HN 0.261 nan 8.180 nan 0.000 0.509 415 S N -0.045 115.605 115.700 -0.083 0.000 2.402 415 S HA -0.206 4.419 4.470 0.258 0.000 0.229 415 S C 1.934 176.375 174.600 -0.265 0.000 1.021 415 S CA 2.441 60.519 58.200 -0.204 0.000 0.974 415 S CB -0.719 62.439 63.200 -0.070 0.000 0.800 415 S HN 0.465 nan 8.310 nan 0.000 0.484 416 T N -0.038 114.334 114.554 -0.304 0.000 2.821 416 T HA 0.059 4.564 4.350 0.258 0.000 0.267 416 T C 1.806 176.389 174.700 -0.196 0.000 1.046 416 T CA 1.177 63.130 62.100 -0.244 0.000 1.139 416 T CB -0.632 68.078 68.868 -0.264 0.000 0.871 416 T HN 0.437 nan 8.240 nan 0.000 0.454 417 I N 0.887 121.322 120.570 -0.225 0.000 2.226 417 I HA -0.067 4.258 4.170 0.258 0.000 0.245 417 I C 2.598 178.539 176.117 -0.292 0.000 1.100 417 I CA 1.248 62.414 61.300 -0.223 0.000 1.374 417 I CB -0.335 37.536 38.000 -0.215 0.000 1.057 417 I HN 0.225 nan 8.210 nan 0.000 0.413 418 I N 0.394 120.686 120.570 -0.464 0.000 2.208 418 I HA -0.260 4.065 4.170 0.258 0.000 0.245 418 I C 2.487 178.496 176.117 -0.179 0.000 1.097 418 I CA 1.347 62.415 61.300 -0.387 0.000 1.363 418 I CB -0.556 37.145 38.000 -0.497 0.000 1.051 418 I HN 0.303 nan 8.210 nan 0.000 0.413 419 E N 0.672 120.773 120.200 -0.166 0.000 2.107 419 E HA -0.145 4.360 4.350 0.258 0.000 0.191 419 E C 1.871 178.462 176.600 -0.015 0.000 0.982 419 E CA 0.694 57.047 56.400 -0.078 0.000 0.809 419 E CB -0.452 29.192 29.700 -0.093 0.000 0.756 419 E HN 0.469 nan 8.360 nan 0.000 0.459 420 N N 1.571 120.242 118.700 -0.049 0.000 2.069 420 N HA -0.172 4.723 4.740 0.258 0.000 0.191 420 N C 1.619 177.128 175.510 -0.001 0.000 1.031 420 N CA 0.840 53.877 53.050 -0.022 0.000 0.852 420 N CB -0.454 38.012 38.487 -0.034 0.000 1.018 420 N HN 0.264 nan 8.380 nan 0.000 0.423 421 N N 0.348 119.044 118.700 -0.006 0.000 2.166 421 N HA -0.162 4.732 4.740 0.258 0.000 0.186 421 N C 1.777 177.330 175.510 0.071 0.000 1.019 421 N CA 0.708 53.781 53.050 0.039 0.000 0.856 421 N CB -0.226 38.280 38.487 0.033 0.000 0.993 421 N HN 0.171 nan 8.380 nan 0.000 0.426 422 F N 1.853 121.714 119.950 -0.149 0.000 2.113 422 F HA -0.064 4.618 4.527 0.258 0.000 0.297 422 F C 2.539 178.198 175.800 -0.235 0.000 1.103 422 F CA 1.290 59.060 58.000 -0.384 0.000 1.248 422 F CB -0.294 38.473 39.000 -0.389 0.000 0.999 422 F HN 0.064 nan 8.300 nan 0.000 0.475 423 Q N -0.060 119.703 119.800 -0.063 0.000 2.124 423 Q HA -0.185 4.309 4.340 0.258 0.000 0.202 423 Q C 2.025 177.999 176.000 -0.044 0.000 0.977 423 Q CA 1.562 57.318 55.803 -0.078 0.000 0.850 423 Q CB -0.211 28.540 28.738 0.022 0.000 0.901 423 Q HN 0.395 nan 8.270 nan 0.000 0.429 424 E N 0.165 120.350 120.200 -0.024 0.000 2.051 424 E HA -0.139 4.365 4.350 0.258 0.000 0.192 424 E C 2.099 178.695 176.600 -0.006 0.000 0.991 424 E CA 1.345 57.745 56.400 -0.000 0.000 0.799 424 E CB -0.818 28.891 29.700 0.015 0.000 0.748 424 E HN 0.474 nan 8.360 nan 0.000 0.449 425 G N 0.639 109.435 108.800 -0.007 0.000 2.442 425 G HA2 -0.360 3.755 3.960 0.258 0.000 0.219 425 G HA3 -0.360 3.755 3.960 0.258 0.000 0.219 425 G C 1.567 176.437 174.900 -0.050 0.000 1.141 425 G CA 1.422 46.548 45.100 0.045 0.000 0.763 425 G HN 0.414 nan 8.290 nan 0.000 0.554 426 H N 0.778 119.650 119.070 -0.330 0.000 2.289 426 H HA -0.014 4.696 4.556 0.258 0.000 0.296 426 H C 2.482 177.795 175.328 -0.026 0.000 1.091 426 H CA 2.158 58.052 56.048 -0.258 0.000 1.274 426 H CB -0.095 29.440 29.762 -0.379 0.000 1.364 426 H HN 0.328 nan 8.280 nan 0.000 0.490 427 K N -0.424 119.914 120.400 -0.102 0.000 2.217 427 K HA -0.003 4.472 4.320 0.258 0.000 0.202 427 K C 2.312 178.869 176.600 -0.072 0.000 1.051 427 K CA 1.148 57.363 56.287 -0.120 0.000 0.952 427 K CB 0.135 32.621 32.500 -0.023 0.000 0.736 427 K HN 0.340 nan 8.250 nan 0.000 0.453 428 I N 0.667 121.220 120.570 -0.028 0.000 2.202 428 I HA -0.258 4.067 4.170 0.258 0.000 0.242 428 I C 2.176 178.303 176.117 0.017 0.000 1.091 428 I CA 0.669 61.971 61.300 0.003 0.000 1.368 428 I CB -0.129 37.885 38.000 0.024 0.000 1.058 428 I HN 0.095 nan 8.210 nan 0.000 0.410 429 L N 0.400 121.639 121.223 0.027 0.000 2.083 429 L HA -0.175 4.320 4.340 0.258 0.000 0.209 429 L C 2.570 179.470 176.870 0.050 0.000 1.083 429 L CA 1.785 56.666 54.840 0.068 0.000 0.752 429 L CB -0.629 41.481 42.059 0.086 0.000 0.899 429 L HN 0.112 nan 8.230 nan 0.000 0.433 430 S N -0.387 115.304 115.700 -0.015 0.000 2.353 430 S HA -0.258 4.367 4.470 0.258 0.000 0.222 430 S C 2.061 176.590 174.600 -0.119 0.000 1.035 430 S CA 1.620 59.721 58.200 -0.166 0.000 1.025 430 S CB -0.469 62.569 63.200 -0.269 0.000 0.902 430 S HN 0.507 nan 8.310 nan 0.000 0.440 431 R N 1.190 121.650 120.500 -0.066 0.000 2.120 431 R HA -0.061 4.434 4.340 0.258 0.000 0.234 431 R C 1.710 178.016 176.300 0.011 0.000 1.123 431 R CA 1.296 57.378 56.100 -0.030 0.000 0.975 431 R CB -0.025 30.267 30.300 -0.013 0.000 0.866 431 R HN 0.110 nan 8.270 nan 0.000 0.446 432 K N -0.268 120.160 120.400 0.046 0.000 2.243 432 K HA 0.040 4.515 4.320 0.258 0.000 0.201 432 K C 1.468 178.135 176.600 0.111 0.000 1.051 432 K CA 0.561 56.942 56.287 0.157 0.000 0.970 432 K CB 0.123 32.801 32.500 0.298 0.000 0.755 432 K HN 0.094 nan 8.250 nan 0.000 0.465 433 I N 1.752 122.250 120.570 -0.120 0.000 3.111 433 I HA -0.126 4.198 4.170 0.258 0.000 0.272 433 I C 0.214 176.260 176.117 -0.119 0.000 1.268 433 I CA 0.758 61.901 61.300 -0.262 0.000 1.467 433 I CB -0.571 37.239 38.000 -0.317 0.000 1.087 433 I HN 0.175 nan 8.210 nan 0.000 0.467 434 Q N 1.388 121.146 119.800 -0.070 0.000 2.664 434 Q HA 0.345 4.840 4.340 0.258 0.000 0.223 434 Q C -0.275 175.736 176.000 0.018 0.000 1.298 434 Q CA 0.122 55.902 55.803 -0.038 0.000 0.965 434 Q CB 0.287 28.996 28.738 -0.048 0.000 1.510 434 Q HN 0.199 nan 8.270 nan 0.000 0.567 452 R N 0.947 121.230 120.500 -0.361 0.000 2.237 452 R HA -0.034 4.461 4.340 0.258 0.000 0.219 452 R C 1.742 177.862 176.300 -0.300 0.000 1.080 452 R CA 1.839 57.696 56.100 -0.405 0.000 0.995 452 R CB -0.138 30.087 30.300 -0.125 0.000 0.875 452 R HN 0.668 nan 8.270 nan 0.000 0.462 453 T N -1.805 112.550 114.554 -0.331 0.000 2.904 453 T HA -0.064 4.441 4.350 0.258 0.000 0.267 453 T C 1.507 176.048 174.700 -0.264 0.000 1.059 453 T CA 0.833 62.738 62.100 -0.325 0.000 1.137 453 T CB -0.215 68.393 68.868 -0.434 0.000 0.879 453 T HN -0.005 nan 8.240 nan 0.000 0.467 454 F N 2.695 122.564 119.950 -0.135 0.000 2.128 454 F HA 0.143 4.825 4.527 0.257 0.000 0.295 454 F C 2.624 178.346 175.800 -0.130 0.000 1.100 454 F CA 0.636 58.578 58.000 -0.096 0.000 1.260 454 F CB -0.897 38.081 39.000 -0.035 0.000 1.009 454 F HN 0.406 nan 8.300 nan 0.000 0.476 455 E N -0.459 119.678 120.200 -0.105 0.000 2.204 455 E HA -0.169 4.336 4.350 0.258 0.000 0.194 455 E C 1.746 178.324 176.600 -0.037 0.000 0.989 455 E CA 1.733 58.075 56.400 -0.097 0.000 0.824 455 E CB -0.783 28.759 29.700 -0.263 0.000 0.756 455 E HN 0.231 nan 8.360 nan 0.000 0.477 456 T N 2.096 116.610 114.554 -0.067 0.000 2.803 456 T HA -0.154 4.351 4.350 0.258 0.000 0.269 456 T C 1.867 176.566 174.700 -0.001 0.000 1.052 456 T CA 1.544 63.624 62.100 -0.034 0.000 1.136 456 T CB -0.400 68.437 68.868 -0.052 0.000 0.864 456 T HN 0.496 nan 8.240 nan 0.000 0.467 457 I N -0.712 119.871 120.570 0.022 0.000 2.406 457 I HA 0.022 4.347 4.170 0.258 0.000 0.249 457 I C 2.373 178.492 176.117 0.003 0.000 1.122 457 I CA 0.865 62.184 61.300 0.030 0.000 1.431 457 I CB -0.635 37.407 38.000 0.069 0.000 1.087 457 I HN 0.033 nan 8.210 nan 0.000 0.424 458 V N 2.145 122.060 119.914 0.003 0.000 2.427 458 V HA -0.216 4.059 4.120 0.258 0.000 0.248 458 V C 2.640 178.660 176.094 -0.123 0.000 1.051 458 V CA 1.947 64.188 62.300 -0.099 0.000 1.048 458 V CB -0.569 31.255 31.823 0.001 0.000 0.666 458 V HN 0.445 nan 8.190 nan 0.000 0.456 459 K N -0.736 119.671 120.400 0.012 0.000 2.155 459 K HA -0.154 4.321 4.320 0.258 0.000 0.203 459 K C 2.148 178.756 176.600 0.012 0.000 1.052 459 K CA 1.351 57.664 56.287 0.044 0.000 0.948 459 K CB -0.097 32.450 32.500 0.079 0.000 0.728 459 K HN 0.401 nan 8.250 nan 0.000 0.448 460 Q N 1.041 120.841 119.800 -0.001 0.000 2.230 460 Q HA -0.138 4.357 4.340 0.258 0.000 0.202 460 Q C 1.918 177.915 176.000 -0.005 0.000 0.963 460 Q CA 1.247 57.051 55.803 0.002 0.000 0.866 460 Q CB 0.131 28.871 28.738 0.003 0.000 0.931 460 Q HN 0.126 nan 8.270 nan 0.000 0.452 461 Q N -0.506 119.271 119.800 -0.038 0.000 2.083 461 Q HA -0.051 4.444 4.340 0.258 0.000 0.198 461 Q C 1.561 177.549 176.000 -0.020 0.000 0.969 461 Q CA 1.125 56.909 55.803 -0.032 0.000 0.838 461 Q CB -0.099 28.603 28.738 -0.060 0.000 0.900 461 Q HN 0.352 nan 8.270 nan 0.000 0.436 462 I N 0.554 121.077 120.570 -0.079 0.000 2.179 462 I HA -0.241 4.083 4.170 0.258 0.000 0.242 462 I C 2.094 178.324 176.117 0.188 0.000 1.088 462 I CA 1.329 62.661 61.300 0.053 0.000 1.357 462 I CB -1.126 36.874 38.000 0.001 0.000 1.051 462 I HN 0.223 nan 8.210 nan 0.000 0.409 463 K N 1.738 122.206 120.400 0.113 0.000 2.113 463 K HA -0.130 4.345 4.320 0.258 0.000 0.208 463 K C 1.965 178.546 176.600 -0.031 0.000 1.047 463 K CA 1.695 58.020 56.287 0.064 0.000 0.928 463 K CB -0.457 32.065 32.500 0.035 0.000 0.716 463 K HN 0.283 nan 8.250 nan 0.000 0.446 464 A N 0.029 122.851 122.820 0.004 0.000 2.178 464 A HA -0.032 4.443 4.320 0.258 0.000 0.218 464 A C 1.854 179.432 177.584 -0.009 0.000 1.157 464 A CA 1.073 53.105 52.037 -0.009 0.000 0.689 464 A CB -0.523 18.486 19.000 0.014 0.000 0.787 464 A HN 0.331 nan 8.150 nan 0.000 0.465 465 L N -1.164 120.073 121.223 0.024 0.000 2.492 465 L HA -0.027 4.468 4.340 0.258 0.000 0.223 465 L C 2.286 179.053 176.870 -0.171 0.000 1.132 465 L CA 0.759 55.663 54.840 0.107 0.000 0.850 465 L CB -0.244 42.037 42.059 0.370 0.000 0.966 465 L HN 0.528 nan 8.230 nan 0.000 0.454 466 E N 0.531 120.309 120.200 -0.703 0.000 2.031 466 E HA -0.223 4.282 4.350 0.258 0.000 0.193 466 E C 1.858 178.219 176.600 -0.398 0.000 0.994 466 E CA 1.210 56.946 56.400 -1.105 0.000 0.800 466 E CB 0.267 29.432 29.700 -0.891 0.000 0.752 466 E HN 0.374 nan 8.360 nan 0.000 0.447 467 E N -0.360 119.717 120.200 -0.205 0.000 2.106 467 E HA -0.088 4.417 4.350 0.258 0.000 0.192 467 E C -0.649 175.937 176.600 -0.024 0.000 0.984 467 E CA 0.765 57.111 56.400 -0.090 0.000 0.806 467 E CB -1.335 28.336 29.700 -0.047 0.000 0.750 467 E HN 0.405 nan 8.360 nan 0.000 0.458 468 P HA -0.065 nan 4.420 nan 0.000 0.217 468 P C 1.328 178.691 177.300 0.105 0.000 1.150 468 P CA 1.890 65.089 63.100 0.165 0.000 0.832 468 P CB -0.071 31.816 31.700 0.311 0.000 0.787 469 A N -0.432 122.434 122.820 0.076 0.000 1.892 469 A HA -0.194 4.281 4.320 0.258 0.000 0.218 469 A C 2.314 179.747 177.584 -0.250 0.000 1.188 469 A CA 2.166 54.054 52.037 -0.248 0.000 0.631 469 A CB -1.760 17.301 19.000 0.102 0.000 0.822 469 A HN 0.054 nan 8.150 nan 0.000 0.447 470 V N 0.379 120.187 119.914 -0.177 0.000 2.453 470 V HA -0.197 4.078 4.120 0.258 0.000 0.247 470 V C 2.121 178.008 176.094 -0.345 0.000 1.048 470 V CA 2.044 64.186 62.300 -0.264 0.000 1.049 470 V CB -0.874 30.831 31.823 -0.196 0.000 0.672 470 V HN 0.468 nan 8.190 nan 0.000 0.457 471 D N -0.138 120.178 120.400 -0.140 0.000 2.133 471 D HA -0.253 4.542 4.640 0.258 0.000 0.195 471 D C 2.040 178.300 176.300 -0.065 0.000 0.997 471 D CA 1.851 55.833 54.000 -0.031 0.000 0.840 471 D CB -0.276 40.547 40.800 0.038 0.000 0.947 471 D HN 0.426 nan 8.370 nan 0.000 0.452 472 M N 0.128 119.653 119.600 -0.125 0.000 2.319 472 M HA -0.072 4.563 4.480 0.258 0.000 0.265 472 M C 2.001 178.224 176.300 -0.128 0.000 1.068 472 M CA 0.769 55.996 55.300 -0.122 0.000 1.118 472 M CB 0.155 32.623 32.600 -0.221 0.000 1.395 472 M HN 0.023 nan 8.290 nan 0.000 0.435 473 L N 0.019 121.113 121.223 -0.215 0.000 2.012 473 L HA -0.291 4.203 4.340 0.258 0.000 0.210 473 L C 2.332 179.137 176.870 -0.108 0.000 1.073 473 L CA 1.761 56.485 54.840 -0.193 0.000 0.748 473 L CB -0.846 41.020 42.059 -0.322 0.000 0.891 473 L HN 0.446 nan 8.230 nan 0.000 0.431 474 H N -1.168 117.881 119.070 -0.036 0.000 2.363 474 H HA -0.122 4.591 4.556 0.262 0.000 0.301 474 H C 2.321 177.636 175.328 -0.022 0.000 1.074 474 H CA 1.882 57.913 56.048 -0.027 0.000 1.354 474 H CB -0.640 29.107 29.762 -0.024 0.000 1.397 474 H HN 0.424 nan 8.280 nan 0.000 0.516 475 T N -0.144 114.464 114.554 0.089 0.000 2.821 475 T HA -0.062 4.443 4.350 0.258 0.000 0.267 475 T C 2.246 176.949 174.700 0.004 0.000 1.046 475 T CA 1.239 63.362 62.100 0.039 0.000 1.139 475 T CB -0.615 68.267 68.868 0.023 0.000 0.871 475 T HN 0.051 nan 8.240 nan 0.000 0.454 476 V N 1.716 121.622 119.914 -0.014 0.000 2.307 476 V HA -0.136 4.139 4.120 0.258 0.000 0.245 476 V C 3.032 179.126 176.094 0.001 0.000 1.045 476 V CA 2.381 64.663 62.300 -0.031 0.000 1.024 476 V CB -1.256 30.560 31.823 -0.012 0.000 0.651 476 V HN 0.577 nan 8.190 nan 0.000 0.449 477 T N -0.307 114.268 114.554 0.036 0.000 2.699 477 T HA -0.242 4.262 4.350 0.258 0.000 0.268 477 T C 1.658 176.385 174.700 0.045 0.000 1.036 477 T CA 1.840 63.975 62.100 0.058 0.000 1.147 477 T CB -0.434 68.474 68.868 0.068 0.000 0.862 477 T HN 0.468 nan 8.240 nan 0.000 0.446 478 D N 1.390 121.811 120.400 0.036 0.000 2.149 478 D HA -0.083 4.712 4.640 0.258 0.000 0.198 478 D C 2.192 178.491 176.300 -0.001 0.000 0.990 478 D CA 1.093 55.108 54.000 0.024 0.000 0.839 478 D CB -0.310 40.504 40.800 0.023 0.000 0.948 478 D HN 0.552 nan 8.370 nan 0.000 0.460 479 M N -0.609 118.977 119.600 -0.023 0.000 2.254 479 M HA -0.020 4.615 4.480 0.258 0.000 0.265 479 M C 2.143 178.382 176.300 -0.101 0.000 1.066 479 M CA 0.861 56.134 55.300 -0.046 0.000 1.123 479 M CB -0.423 32.149 32.600 -0.047 0.000 1.388 479 M HN -0.193 nan 8.290 nan 0.000 0.425 480 V N 1.472 121.291 119.914 -0.159 0.000 2.379 480 V HA -0.186 4.088 4.120 0.258 0.000 0.245 480 V C 2.904 178.659 176.094 -0.564 0.000 1.044 480 V CA 1.971 64.021 62.300 -0.416 0.000 1.036 480 V CB -0.940 30.627 31.823 -0.426 0.000 0.664 480 V HN 0.559 nan 8.190 nan 0.000 0.453 481 R N 0.453 120.832 120.500 -0.201 0.000 2.105 481 R HA -0.139 4.355 4.340 0.258 0.000 0.239 481 R C 2.238 178.556 176.300 0.030 0.000 1.135 481 R CA 1.723 57.816 56.100 -0.011 0.000 0.967 481 R CB -0.708 29.678 30.300 0.144 0.000 0.861 481 R HN 0.479 nan 8.270 nan 0.000 0.442 482 L N 0.712 121.939 121.223 0.007 0.000 2.056 482 L HA -0.070 4.425 4.340 0.258 0.000 0.207 482 L C 2.345 179.247 176.870 0.055 0.000 1.078 482 L CA 1.910 56.776 54.840 0.043 0.000 0.749 482 L CB -0.936 41.139 42.059 0.025 0.000 0.901 482 L HN 0.299 nan 8.230 nan 0.000 0.433 483 A N -0.112 122.711 122.820 0.005 0.000 1.902 483 A HA -0.234 4.241 4.320 0.258 0.000 0.217 483 A C 1.940 179.636 177.584 0.187 0.000 1.181 483 A CA 1.403 53.472 52.037 0.053 0.000 0.623 483 A CB -0.743 18.263 19.000 0.009 0.000 0.818 483 A HN 0.432 nan 8.150 nan 0.000 0.443 484 F N 0.835 120.753 119.950 -0.055 0.000 2.186 484 F HA -0.084 4.592 4.527 0.250 0.000 0.299 484 F C 2.731 178.574 175.800 0.072 0.000 1.090 484 F CA 1.443 59.406 58.000 -0.062 0.000 1.307 484 F CB -1.519 37.407 39.000 -0.123 0.000 1.019 484 F HN 0.175 nan 8.300 nan 0.000 0.489 485 T N -0.610 114.120 114.554 0.294 0.000 2.821 485 T HA -0.150 4.355 4.350 0.258 0.000 0.267 485 T C 1.387 176.228 174.700 0.234 0.000 1.046 485 T CA 1.567 63.827 62.100 0.268 0.000 1.139 485 T CB -0.324 68.669 68.868 0.209 0.000 0.871 485 T HN 0.066 nan 8.240 nan 0.000 0.454 486 D N 0.705 121.200 120.400 0.159 0.000 2.178 486 D HA -0.039 4.756 4.640 0.258 0.000 0.201 486 D C 2.093 178.437 176.300 0.073 0.000 0.980 486 D CA 0.396 54.457 54.000 0.102 0.000 0.842 486 D CB -0.361 40.478 40.800 0.064 0.000 0.948 486 D HN 0.176 nan 8.370 nan 0.000 0.472 487 V N -0.043 119.913 119.914 0.070 0.000 2.358 487 V HA -0.204 4.071 4.120 0.258 0.000 0.246 487 V C 2.467 178.612 176.094 0.086 0.000 1.047 487 V CA 1.604 63.892 62.300 -0.021 0.000 1.035 487 V CB -0.492 31.194 31.823 -0.227 0.000 0.658 487 V HN 0.206 nan 8.190 nan 0.000 0.452 488 S N -0.416 115.476 115.700 0.320 0.000 2.370 488 S HA -0.191 4.434 4.470 0.258 0.000 0.226 488 S C 1.904 176.597 174.600 0.155 0.000 1.033 488 S CA 1.857 60.290 58.200 0.389 0.000 1.011 488 S CB -0.335 63.213 63.200 0.580 0.000 0.852 488 S HN 0.507 nan 8.310 nan 0.000 0.457 489 I N 0.778 121.393 120.570 0.075 0.000 2.142 489 I HA -0.203 4.122 4.170 0.258 0.000 0.240 489 I C 2.504 178.581 176.117 -0.066 0.000 1.078 489 I CA 1.397 62.635 61.300 -0.104 0.000 1.343 489 I CB -0.285 37.701 38.000 -0.024 0.000 1.046 489 I HN 0.258 nan 8.210 nan 0.000 0.405 490 K N 0.518 120.893 120.400 -0.042 0.000 2.097 490 K HA -0.147 4.327 4.320 0.258 0.000 0.206 490 K C 1.849 178.405 176.600 -0.073 0.000 1.049 490 K CA 1.367 57.624 56.287 -0.050 0.000 0.933 490 K CB -0.160 32.308 32.500 -0.053 0.000 0.717 490 K HN 0.368 nan 8.250 nan 0.000 0.442 491 N N -0.561 118.036 118.700 -0.172 0.000 2.290 491 N HA -0.016 4.879 4.740 0.258 0.000 0.179 491 N C 0.416 175.869 175.510 -0.096 0.000 1.016 491 N CA 0.965 53.831 53.050 -0.306 0.000 0.871 491 N CB 0.320 38.359 38.487 -0.746 0.000 0.987 491 N HN 0.093 nan 8.380 nan 0.000 0.431 492 F N 0.904 120.943 119.950 0.148 0.000 2.735 492 F HA 0.214 4.894 4.527 0.256 0.000 0.308 492 F C 1.678 177.552 175.800 0.123 0.000 1.112 492 F CA -0.727 57.397 58.000 0.206 0.000 1.235 492 F CB -0.250 38.841 39.000 0.151 0.000 1.027 492 F HN 0.003 nan 8.300 nan 0.000 0.528 493 E N 0.164 120.453 120.200 0.149 0.000 2.338 493 E HA -0.144 4.360 4.350 0.258 0.000 0.197 493 E C 0.476 177.102 176.600 0.044 0.000 1.007 493 E CA 1.200 57.620 56.400 0.033 0.000 0.849 493 E CB -0.089 29.598 29.700 -0.021 0.000 0.774 493 E HN 0.279 nan 8.360 nan 0.000 0.506 494 E N 0.060 120.256 120.200 -0.006 0.000 2.476 494 E HA 0.146 4.651 4.350 0.258 0.000 0.196 494 E C -0.740 175.481 176.600 -0.631 0.000 1.029 494 E CA -0.035 56.183 56.400 -0.303 0.000 0.896 494 E CB 0.230 29.675 29.700 -0.424 0.000 1.012 494 E HN 0.249 nan 8.360 nan 0.000 0.475 495 F N -0.018 120.007 119.950 0.125 0.000 2.809 495 F HA 0.222 4.904 4.527 0.258 0.000 0.369 495 F C 0.720 176.554 175.800 0.056 0.000 1.225 495 F CA -0.824 57.207 58.000 0.051 0.000 1.201 495 F CB 0.231 39.242 39.000 0.018 0.000 1.527 495 F HN -0.173 nan 8.300 nan 0.000 0.565 496 F N 1.653 121.609 119.950 0.010 0.000 2.216 496 F HA -0.155 4.527 4.527 0.260 0.000 0.300 496 F C 1.914 177.665 175.800 -0.080 0.000 1.085 496 F CA 1.698 59.712 58.000 0.023 0.000 1.326 496 F CB -0.009 38.986 39.000 -0.009 0.000 1.027 496 F HN 0.280 nan 8.300 nan 0.000 0.497 497 N N 0.145 118.679 118.700 -0.277 0.000 2.331 497 N HA -0.119 4.776 4.740 0.258 0.000 0.180 497 N C 2.128 177.320 175.510 -0.529 0.000 1.019 497 N CA 0.838 53.457 53.050 -0.718 0.000 0.881 497 N CB -0.426 37.064 38.487 -1.662 0.000 0.972 497 N HN 0.356 nan 8.380 nan 0.000 0.435 498 L N -0.004 120.986 121.223 -0.388 0.000 2.131 498 L HA -0.112 4.383 4.340 0.258 0.000 0.206 498 L C 2.396 179.012 176.870 -0.423 0.000 1.087 498 L CA 0.946 55.489 54.840 -0.495 0.000 0.767 498 L CB -0.196 41.430 42.059 -0.722 0.000 0.917 498 L HN 0.168 nan 8.230 nan 0.000 0.441 499 H N 0.260 119.163 119.070 -0.279 0.000 2.353 499 H HA -0.221 4.489 4.556 0.257 0.000 0.300 499 H C 2.320 177.522 175.328 -0.210 0.000 1.090 499 H CA 2.035 58.023 56.048 -0.099 0.000 1.327 499 H CB 0.021 29.761 29.762 -0.038 0.000 1.383 499 H HN 0.131 nan 8.280 nan 0.000 0.508 500 R N -0.548 119.645 120.500 -0.512 0.000 2.096 500 R HA -0.105 4.390 4.340 0.258 0.000 0.235 500 R C 1.763 177.934 176.300 -0.214 0.000 1.127 500 R CA 1.941 57.776 56.100 -0.443 0.000 0.968 500 R CB -0.269 29.810 30.300 -0.369 0.000 0.861 500 R HN 0.352 nan 8.270 nan 0.000 0.440 501 T N 0.583 115.048 114.554 -0.149 0.000 2.812 501 T HA 0.008 4.513 4.350 0.258 0.000 0.264 501 T C 1.858 176.496 174.700 -0.104 0.000 1.042 501 T CA 1.091 63.153 62.100 -0.064 0.000 1.140 501 T CB -0.261 68.601 68.868 -0.010 0.000 0.870 501 T HN 0.452 nan 8.240 nan 0.000 0.445 502 A N 1.905 124.625 122.820 -0.167 0.000 1.873 502 A HA -0.198 4.277 4.320 0.258 0.000 0.218 502 A C 2.223 179.800 177.584 -0.011 0.000 1.193 502 A CA 2.231 54.198 52.037 -0.117 0.000 0.629 502 A CB -0.646 18.313 19.000 -0.068 0.000 0.826 502 A HN 0.455 nan 8.150 nan 0.000 0.447 503 K N -0.353 120.008 120.400 -0.065 0.000 2.063 503 K HA -0.154 4.321 4.320 0.258 0.000 0.208 503 K C 2.374 178.981 176.600 0.012 0.000 1.048 503 K CA 1.622 57.889 56.287 -0.033 0.000 0.928 503 K CB -0.254 32.127 32.500 -0.197 0.000 0.713 503 K HN 0.471 nan 8.250 nan 0.000 0.442 504 S N 0.164 115.850 115.700 -0.022 0.000 2.399 504 S HA -0.125 4.500 4.470 0.258 0.000 0.231 504 S C 1.650 176.277 174.600 0.045 0.000 1.022 504 S CA 1.152 59.356 58.200 0.008 0.000 0.983 504 S CB -0.146 63.050 63.200 -0.007 0.000 0.803 504 S HN 0.216 nan 8.310 nan 0.000 0.480 505 K N 1.141 121.576 120.400 0.058 0.000 2.062 505 K HA 0.152 4.626 4.320 0.258 0.000 0.205 505 K C 2.055 178.768 176.600 0.188 0.000 1.051 505 K CA 0.974 57.321 56.287 0.099 0.000 0.941 505 K CB -0.869 31.682 32.500 0.084 0.000 0.719 505 K HN 0.475 nan 8.250 nan 0.000 0.440 506 I N 1.704 122.414 120.570 0.234 0.000 2.248 506 I HA -0.282 4.043 4.170 0.258 0.000 0.248 506 I C 2.157 178.472 176.117 0.330 0.000 1.107 506 I CA 1.351 62.883 61.300 0.388 0.000 1.373 506 I CB -0.103 38.106 38.000 0.349 0.000 1.055 506 I HN 0.154 nan 8.210 nan 0.000 0.418 507 E N 0.193 120.499 120.200 0.176 0.000 2.076 507 E HA -0.203 4.302 4.350 0.258 0.000 0.190 507 E C 1.721 178.353 176.600 0.053 0.000 0.979 507 E CA 0.915 57.375 56.400 0.099 0.000 0.807 507 E CB -0.550 29.187 29.700 0.062 0.000 0.761 507 E HN 0.518 nan 8.360 nan 0.000 0.454 508 D N 1.051 121.486 120.400 0.059 0.000 2.103 508 D HA -0.174 4.620 4.640 0.258 0.000 0.190 508 D C 1.894 178.202 176.300 0.013 0.000 0.997 508 D CA 1.068 55.088 54.000 0.033 0.000 0.833 508 D CB 0.139 40.964 40.800 0.041 0.000 0.961 508 D HN 0.018 nan 8.370 nan 0.000 0.447 509 I N 1.218 121.819 120.570 0.051 0.000 2.286 509 I HA -0.198 4.127 4.170 0.258 0.000 0.248 509 I C 2.749 178.720 176.117 -0.242 0.000 1.115 509 I CA 0.684 61.989 61.300 0.008 0.000 1.392 509 I CB -1.248 36.870 38.000 0.197 0.000 1.065 509 I HN 0.171 nan 8.210 nan 0.000 0.418 510 R N 1.394 121.665 120.500 -0.382 0.000 2.094 510 R HA -0.220 4.275 4.340 0.258 0.000 0.239 510 R C 2.387 178.534 176.300 -0.255 0.000 1.137 510 R CA 2.138 57.912 56.100 -0.544 0.000 0.943 510 R CB -0.214 29.927 30.300 -0.265 0.000 0.850 510 R HN 0.318 nan 8.270 nan 0.000 0.433 511 A N 1.008 123.750 122.820 -0.131 0.000 1.873 511 A HA -0.274 4.200 4.320 0.258 0.000 0.218 511 A C 2.079 179.617 177.584 -0.077 0.000 1.193 511 A CA 1.938 53.929 52.037 -0.078 0.000 0.629 511 A CB -0.775 18.199 19.000 -0.043 0.000 0.826 511 A HN 0.671 nan 8.150 nan 0.000 0.447 512 E N -1.030 119.128 120.200 -0.069 0.000 2.058 512 E HA -0.249 4.256 4.350 0.258 0.000 0.194 512 E C 2.128 178.690 176.600 -0.062 0.000 0.997 512 E CA 1.472 57.844 56.400 -0.047 0.000 0.801 512 E CB -0.119 29.572 29.700 -0.015 0.000 0.746 512 E HN 0.570 nan 8.360 nan 0.000 0.450 513 Q N 0.155 119.903 119.800 -0.087 0.000 2.187 513 Q HA -0.122 4.373 4.340 0.258 0.000 0.199 513 Q C 1.864 177.789 176.000 -0.125 0.000 0.957 513 Q CA 1.054 56.825 55.803 -0.052 0.000 0.857 513 Q CB -0.058 28.668 28.738 -0.020 0.000 0.929 513 Q HN 0.456 nan 8.270 nan 0.000 0.453 514 E N 0.854 120.978 120.200 -0.126 0.000 2.106 514 E HA -0.158 4.347 4.350 0.258 0.000 0.192 514 E C 2.067 178.605 176.600 -0.104 0.000 0.984 514 E CA 0.471 56.816 56.400 -0.091 0.000 0.806 514 E CB 0.135 29.816 29.700 -0.031 0.000 0.750 514 E HN 0.154 nan 8.360 nan 0.000 0.458 515 R N 0.459 120.901 120.500 -0.096 0.000 2.083 515 R HA -0.176 4.318 4.340 0.258 0.000 0.237 515 R C 2.027 178.228 176.300 -0.166 0.000 1.137 515 R CA 1.737 57.782 56.100 -0.091 0.000 0.951 515 R CB 0.053 30.315 30.300 -0.063 0.000 0.851 515 R HN 0.079 nan 8.270 nan 0.000 0.434 516 E N -0.520 119.526 120.200 -0.256 0.000 2.072 516 E HA -0.062 4.442 4.350 0.258 0.000 0.190 516 E C 1.956 178.090 176.600 -0.776 0.000 0.982 516 E CA 1.233 57.371 56.400 -0.437 0.000 0.803 516 E CB -0.611 28.841 29.700 -0.414 0.000 0.755 516 E HN 0.569 nan 8.360 nan 0.000 0.453 517 G N 1.504 109.776 108.800 -0.880 0.000 2.513 517 G HA2 -0.368 3.747 3.960 0.258 0.000 0.219 517 G HA3 -0.368 3.747 3.960 0.258 0.000 0.219 517 G C 1.549 176.266 174.900 -0.305 0.000 1.160 517 G CA 1.228 45.941 45.100 -0.644 0.000 0.767 517 G HN 0.377 nan 8.290 nan 0.000 0.571 518 E N 0.157 120.226 120.200 -0.218 0.000 2.072 518 E HA -0.135 4.370 4.350 0.258 0.000 0.191 518 E C 2.371 178.924 176.600 -0.078 0.000 0.985 518 E CA 1.177 57.501 56.400 -0.126 0.000 0.801 518 E CB -0.173 29.473 29.700 -0.089 0.000 0.750 518 E HN 0.458 nan 8.360 nan 0.000 0.452 519 K N 0.070 120.407 120.400 -0.106 0.000 2.044 519 K HA -0.173 4.301 4.320 0.258 0.000 0.210 519 K C 2.114 178.711 176.600 -0.006 0.000 1.049 519 K CA 1.351 57.605 56.287 -0.055 0.000 0.927 519 K CB -0.024 32.428 32.500 -0.079 0.000 0.713 519 K HN 0.169 nan 8.250 nan 0.000 0.443 520 L N 0.925 122.128 121.223 -0.032 0.000 2.156 520 L HA -0.066 4.429 4.340 0.258 0.000 0.208 520 L C 2.212 179.169 176.870 0.145 0.000 1.095 520 L CA 1.301 56.189 54.840 0.080 0.000 0.770 520 L CB -0.694 41.451 42.059 0.144 0.000 0.914 520 L HN 0.312 nan 8.230 nan 0.000 0.439 521 I N -0.409 120.224 120.570 0.104 0.000 2.163 521 I HA -0.343 3.982 4.170 0.258 0.000 0.243 521 I C 2.693 179.013 176.117 0.339 0.000 1.085 521 I CA 1.282 62.700 61.300 0.197 0.000 1.347 521 I CB -0.217 37.853 38.000 0.116 0.000 1.044 521 I HN 0.258 nan 8.210 nan 0.000 0.408 522 R N -0.009 120.618 120.500 0.212 0.000 2.090 522 R HA -0.130 4.365 4.340 0.258 0.000 0.228 522 R C 2.270 178.702 176.300 0.220 0.000 1.110 522 R CA 0.963 57.194 56.100 0.218 0.000 0.973 522 R CB -0.425 29.931 30.300 0.094 0.000 0.869 522 R HN 0.236 nan 8.270 nan 0.000 0.440 523 L N 0.397 121.718 121.223 0.165 0.000 2.012 523 L HA -0.219 4.275 4.340 0.258 0.000 0.210 523 L C 2.207 179.158 176.870 0.135 0.000 1.073 523 L CA 2.057 56.975 54.840 0.130 0.000 0.748 523 L CB -0.723 41.401 42.059 0.107 0.000 0.891 523 L HN 0.155 nan 8.230 nan 0.000 0.431 524 H N -1.277 117.851 119.070 0.098 0.000 2.319 524 H HA -0.244 4.473 4.556 0.270 0.000 0.297 524 H C 1.905 177.197 175.328 -0.060 0.000 1.097 524 H CA 2.619 58.669 56.048 0.004 0.000 1.285 524 H CB -0.392 29.365 29.762 -0.008 0.000 1.368 524 H HN 0.423 nan 8.280 nan 0.000 0.495 525 F N 0.361 120.380 119.950 0.114 0.000 2.234 525 F HA -0.159 4.519 4.527 0.251 0.000 0.299 525 F C 2.904 178.704 175.800 -0.002 0.000 1.087 525 F CA 1.461 59.496 58.000 0.058 0.000 1.340 525 F CB -0.346 38.714 39.000 0.100 0.000 1.031 525 F HN 0.299 nan 8.300 nan 0.000 0.500 526 Q N 0.137 120.036 119.800 0.164 0.000 2.061 526 Q HA -0.244 4.251 4.340 0.258 0.000 0.204 526 Q C 2.230 178.233 176.000 0.005 0.000 0.984 526 Q CA 1.769 57.619 55.803 0.079 0.000 0.846 526 Q CB -0.126 28.651 28.738 0.066 0.000 0.902 526 Q HN 0.412 nan 8.270 nan 0.000 0.421 527 M N 0.083 119.639 119.600 -0.074 0.000 2.117 527 M HA -0.163 4.471 4.480 0.258 0.000 0.262 527 M C 1.856 178.069 176.300 -0.144 0.000 1.065 527 M CA 1.151 56.370 55.300 -0.134 0.000 1.114 527 M CB -0.225 32.236 32.600 -0.232 0.000 1.361 527 M HN 0.119 nan 8.290 nan 0.000 0.408 528 E N 0.439 120.510 120.200 -0.214 0.000 2.209 528 E HA -0.174 4.330 4.350 0.258 0.000 0.196 528 E C 1.902 178.543 176.600 0.068 0.000 0.993 528 E CA 0.929 57.263 56.400 -0.111 0.000 0.819 528 E CB -0.355 29.249 29.700 -0.160 0.000 0.745 528 E HN 0.548 nan 8.360 nan 0.000 0.477 529 Q N 0.471 120.309 119.800 0.062 0.000 2.508 529 Q HA -0.044 4.450 4.340 0.258 0.000 0.214 529 Q C 1.299 177.331 176.000 0.054 0.000 0.979 529 Q CA 0.363 56.220 55.803 0.090 0.000 0.911 529 Q CB -0.469 28.311 28.738 0.069 0.000 0.969 529 Q HN 0.471 nan 8.270 nan 0.000 0.504 530 I N -1.974 118.610 120.570 0.024 0.000 2.371 530 I HA 0.344 4.669 4.170 0.258 0.000 0.290 530 I C 0.298 176.359 176.117 -0.092 0.000 1.028 530 I CA -0.505 60.777 61.300 -0.029 0.000 1.345 530 I CB 1.065 39.047 38.000 -0.030 0.000 1.407 530 I HN -0.274 nan 8.210 nan 0.000 0.501 577 I N 2.451 123.098 120.570 0.127 0.000 2.530 577 I HA -0.170 4.155 4.170 0.258 0.000 0.257 577 I C 2.356 178.599 176.117 0.209 0.000 1.179 577 I CA 1.059 62.464 61.300 0.175 0.000 1.440 577 I CB -0.982 37.157 38.000 0.231 0.000 1.087 577 I HN 0.147 nan 8.210 nan 0.000 0.440 578 F N 2.004 121.966 119.950 0.020 0.000 2.184 578 F HA -0.314 4.368 4.527 0.259 0.000 0.301 578 F C 2.421 178.268 175.800 0.078 0.000 1.076 578 F CA 1.885 59.889 58.000 0.006 0.000 1.295 578 F CB -0.124 38.846 39.000 -0.050 0.000 1.026 578 F HN 0.165 nan 8.300 nan 0.000 0.494 579 Q N -1.520 118.384 119.800 0.173 0.000 2.137 579 Q HA -0.178 4.317 4.340 0.258 0.000 0.198 579 Q C 2.252 178.299 176.000 0.079 0.000 0.960 579 Q CA 1.301 57.166 55.803 0.104 0.000 0.847 579 Q CB -0.530 28.307 28.738 0.166 0.000 0.915 579 Q HN 0.521 nan 8.270 nan 0.000 0.448 580 H N 0.382 119.484 119.070 0.054 0.000 2.423 580 H HA 0.003 4.714 4.556 0.259 0.000 0.297 580 H C 1.639 177.027 175.328 0.100 0.000 1.075 580 H CA 1.032 57.125 56.048 0.076 0.000 1.342 580 H CB 0.270 30.085 29.762 0.088 0.000 1.395 580 H HN 0.237 nan 8.280 nan 0.000 0.530 581 L N -0.246 121.069 121.223 0.152 0.000 2.168 581 L HA -0.070 4.424 4.340 0.258 0.000 0.203 581 L C 2.457 179.360 176.870 0.054 0.000 1.078 581 L CA 0.276 55.207 54.840 0.152 0.000 0.780 581 L CB -0.107 42.036 42.059 0.139 0.000 0.939 581 L HN 0.196 nan 8.230 nan 0.000 0.451 582 M N -0.558 118.953 119.600 -0.149 0.000 2.476 582 M HA -0.035 4.600 4.480 0.258 0.000 0.262 582 M C 2.301 178.633 176.300 0.054 0.000 1.079 582 M CA 0.994 56.214 55.300 -0.133 0.000 1.104 582 M CB -0.959 31.370 32.600 -0.451 0.000 1.409 582 M HN 0.217 nan 8.290 nan 0.000 0.467 583 A N -0.823 122.009 122.820 0.020 0.000 1.930 583 A HA -0.167 4.308 4.320 0.258 0.000 0.215 583 A C 2.017 179.639 177.584 0.064 0.000 1.176 583 A CA 0.889 52.944 52.037 0.031 0.000 0.632 583 A CB -0.835 18.157 19.000 -0.013 0.000 0.819 583 A HN 0.488 nan 8.150 nan 0.000 0.445 584 Y N -0.563 119.700 120.300 -0.062 0.000 2.314 584 Y HA -0.137 4.568 4.550 0.258 0.000 0.293 584 Y C 2.282 178.228 175.900 0.077 0.000 1.129 584 Y CA 1.805 59.882 58.100 -0.039 0.000 1.201 584 Y CB -0.511 37.892 38.460 -0.095 0.000 0.999 584 Y HN 0.502 nan 8.280 nan 0.000 0.541 585 H N 0.715 119.649 119.070 -0.227 0.000 2.357 585 H HA -0.147 4.563 4.556 0.256 0.000 0.301 585 H C 2.164 177.489 175.328 -0.004 0.000 1.082 585 H CA 2.137 58.070 56.048 -0.192 0.000 1.342 585 H CB -0.329 29.417 29.762 -0.027 0.000 1.389 585 H HN 0.574 nan 8.280 nan 0.000 0.511 586 Q N 0.055 119.997 119.800 0.237 0.000 2.084 586 Q HA -0.183 4.311 4.340 0.258 0.000 0.202 586 Q C 2.225 178.164 176.000 -0.102 0.000 0.978 586 Q CA 2.013 57.773 55.803 -0.072 0.000 0.844 586 Q CB 0.094 28.759 28.738 -0.121 0.000 0.898 586 Q HN 0.440 nan 8.270 nan 0.000 0.426 587 E N -0.047 120.119 120.200 -0.057 0.000 2.017 587 E HA -0.188 4.317 4.350 0.258 0.000 0.193 587 E C 1.768 178.330 176.600 -0.063 0.000 0.997 587 E CA 1.549 57.919 56.400 -0.049 0.000 0.804 587 E CB -0.355 29.350 29.700 0.009 0.000 0.757 587 E HN 0.446 nan 8.360 nan 0.000 0.448 588 A N 0.135 122.877 122.820 -0.129 0.000 1.884 588 A HA -0.276 4.198 4.320 0.258 0.000 0.219 588 A C 2.440 180.000 177.584 -0.040 0.000 1.197 588 A CA 2.443 54.404 52.037 -0.127 0.000 0.637 588 A CB -1.096 17.714 19.000 -0.317 0.000 0.827 588 A HN 0.331 nan 8.150 nan 0.000 0.450 589 S N -0.615 115.083 115.700 -0.002 0.000 2.370 589 S HA -0.199 4.425 4.470 0.258 0.000 0.226 589 S C 1.991 176.545 174.600 -0.076 0.000 1.033 589 S CA 1.724 59.915 58.200 -0.014 0.000 1.011 589 S CB -0.274 62.907 63.200 -0.031 0.000 0.852 589 S HN 0.681 nan 8.310 nan 0.000 0.457 590 K N 1.040 121.382 120.400 -0.095 0.000 2.057 590 K HA -0.047 4.428 4.320 0.258 0.000 0.206 590 K C 2.364 178.944 176.600 -0.032 0.000 1.050 590 K CA 0.981 57.218 56.287 -0.084 0.000 0.935 590 K CB -0.056 32.388 32.500 -0.094 0.000 0.715 590 K HN 0.190 nan 8.250 nan 0.000 0.439 591 R N 0.335 120.829 120.500 -0.009 0.000 2.073 591 R HA -0.081 4.414 4.340 0.258 0.000 0.234 591 R C 2.309 178.628 176.300 0.032 0.000 1.134 591 R CA 1.390 57.504 56.100 0.023 0.000 0.952 591 R CB -0.311 30.034 30.300 0.074 0.000 0.850 591 R HN 0.203 nan 8.270 nan 0.000 0.433 592 I N 0.585 121.188 120.570 0.056 0.000 2.163 592 I HA -0.293 4.032 4.170 0.258 0.000 0.243 592 I C 2.512 178.775 176.117 0.243 0.000 1.085 592 I CA 1.421 62.781 61.300 0.100 0.000 1.347 592 I CB -1.420 36.663 38.000 0.138 0.000 1.044 592 I HN 0.175 nan 8.210 nan 0.000 0.408 593 S N 0.837 116.609 115.700 0.120 0.000 2.374 593 S HA -0.190 4.435 4.470 0.258 0.000 0.227 593 S C 2.209 176.912 174.600 0.173 0.000 1.037 593 S CA 2.469 60.740 58.200 0.119 0.000 1.024 593 S CB -0.152 63.026 63.200 -0.036 0.000 0.861 593 S HN 0.654 nan 8.310 nan 0.000 0.456 594 S N -1.024 114.716 115.700 0.067 0.000 2.441 594 S HA 0.076 4.701 4.470 0.258 0.000 0.224 594 S C 1.794 176.372 174.600 -0.037 0.000 1.043 594 S CA 0.785 58.988 58.200 0.005 0.000 0.948 594 S CB -0.798 62.403 63.200 0.001 0.000 0.810 594 S HN 0.717 nan 8.310 nan 0.000 0.504 595 H N 1.755 120.733 119.070 -0.154 0.000 2.395 595 H HA 0.205 4.944 4.556 0.305 0.000 0.299 595 H C 1.761 176.936 175.328 -0.255 0.000 1.070 595 H CA 1.360 57.257 56.048 -0.252 0.000 1.356 595 H CB -0.294 29.193 29.762 -0.459 0.000 1.401 595 H HN 0.214 nan 8.280 nan 0.000 0.524 596 I N 1.033 121.472 120.570 -0.218 0.000 2.127 596 I HA -0.146 4.179 4.170 0.258 0.000 0.241 596 I C -0.519 175.349 176.117 -0.415 0.000 1.075 596 I CA 0.891 62.015 61.300 -0.293 0.000 1.334 596 I CB -2.268 35.577 38.000 -0.257 0.000 1.040 596 I HN 0.245 nan 8.210 nan 0.000 0.405 597 P HA -0.169 nan 4.420 nan 0.000 0.216 597 P C 2.197 179.157 177.300 -0.567 0.000 1.153 597 P CA 1.169 63.723 63.100 -0.909 0.000 0.858 597 P CB -0.035 30.892 31.700 -1.288 0.000 0.789 598 L N -0.666 120.314 121.223 -0.406 0.000 1.989 598 L HA -0.173 4.322 4.340 0.258 0.000 0.211 598 L C 2.233 178.987 176.870 -0.194 0.000 1.071 598 L CA 1.855 56.537 54.840 -0.263 0.000 0.749 598 L CB -1.214 40.699 42.059 -0.244 0.000 0.890 598 L HN -0.137 nan 8.230 nan 0.000 0.431 599 I N -0.645 119.741 120.570 -0.306 0.000 2.151 599 I HA -0.368 3.957 4.170 0.258 0.000 0.243 599 I C 2.431 178.653 176.117 0.174 0.000 1.080 599 I CA 1.861 63.127 61.300 -0.057 0.000 1.339 599 I CB -0.331 37.611 38.000 -0.096 0.000 1.039 599 I HN 0.301 nan 8.210 nan 0.000 0.409 600 I N -0.032 120.559 120.570 0.035 0.000 2.226 600 I HA -0.312 4.012 4.170 0.258 0.000 0.245 600 I C 2.636 178.864 176.117 0.185 0.000 1.100 600 I CA 1.423 62.791 61.300 0.113 0.000 1.374 600 I CB -0.348 37.688 38.000 0.061 0.000 1.057 600 I HN 0.300 nan 8.210 nan 0.000 0.413 601 Q N -0.082 119.815 119.800 0.162 0.000 2.050 601 Q HA -0.241 4.253 4.340 0.258 0.000 0.202 601 Q C 2.214 178.308 176.000 0.157 0.000 0.980 601 Q CA 1.924 57.849 55.803 0.203 0.000 0.840 601 Q CB -0.204 28.658 28.738 0.207 0.000 0.898 601 Q HN 0.427 nan 8.270 nan 0.000 0.424 602 F N 0.020 119.956 119.950 -0.024 0.000 2.095 602 F HA -0.246 4.242 4.527 -0.065 0.000 0.298 602 F C 1.550 177.251 175.800 -0.165 0.000 1.104 602 F CA 1.592 59.502 58.000 -0.150 0.000 1.232 602 F CB -0.271 38.533 39.000 -0.327 0.000 0.987 602 F HN -0.000 nan 8.300 nan 0.000 0.475 603 F N -0.878 119.071 119.950 -0.000 0.000 2.187 603 F HA -0.138 4.582 4.527 0.321 0.000 0.295 603 F C 2.037 177.824 175.800 -0.022 0.000 1.091 603 F CA 0.737 58.690 58.000 -0.079 0.000 1.308 603 F CB -0.290 38.739 39.000 0.048 0.000 1.030 603 F HN -0.075 nan 8.300 nan 0.000 0.487 604 M N -1.302 118.440 119.600 0.237 0.000 2.441 604 M HA 0.168 4.803 4.480 0.258 0.000 0.244 604 M C 1.268 177.727 176.300 0.264 0.000 1.122 604 M CA 0.596 56.044 55.300 0.246 0.000 1.041 604 M CB -0.226 32.478 32.600 0.173 0.000 1.438 604 M HN 0.197 nan 8.290 nan 0.000 0.484 605 L N -0.455 120.874 121.223 0.177 0.000 2.614 605 L HA 0.217 4.711 4.340 0.258 0.000 0.185 605 L C 2.102 179.050 176.870 0.130 0.000 1.098 605 L CA 1.161 56.090 54.840 0.147 0.000 0.852 605 L CB -0.508 41.641 42.059 0.150 0.000 1.213 605 L HN 0.010 nan 8.230 nan 0.000 0.491 606 Q N -0.311 119.501 119.800 0.020 0.000 1.990 606 Q HA -0.088 4.406 4.340 0.258 0.000 0.200 606 Q C 2.016 177.941 176.000 -0.125 0.000 0.980 606 Q CA 2.416 58.179 55.803 -0.065 0.000 0.832 606 Q CB -0.871 27.799 28.738 -0.113 0.000 0.897 606 Q HN 0.494 nan 8.270 nan 0.000 0.427 607 T N 1.347 115.720 114.554 -0.302 0.000 2.737 607 T HA -0.146 4.359 4.350 0.258 0.000 0.265 607 T C 1.659 176.398 174.700 0.066 0.000 1.038 607 T CA 1.205 63.162 62.100 -0.239 0.000 1.144 607 T CB -0.510 68.090 68.868 -0.446 0.000 0.866 607 T HN 0.209 nan 8.240 nan 0.000 0.434 608 Y N 2.510 122.819 120.300 0.016 0.000 2.053 608 Y HA -0.136 4.553 4.550 0.231 0.000 0.277 608 Y C 2.623 178.659 175.900 0.227 0.000 1.159 608 Y CA 1.155 59.351 58.100 0.160 0.000 1.125 608 Y CB -1.228 37.348 38.460 0.194 0.000 0.969 608 Y HN 0.196 nan 8.280 nan 0.000 0.492 609 G N -0.368 108.609 108.800 0.294 0.000 2.491 609 G HA2 -0.312 3.803 3.960 0.258 0.000 0.218 609 G HA3 -0.312 3.803 3.960 0.258 0.000 0.218 609 G C 1.555 176.421 174.900 -0.057 0.000 1.180 609 G CA 1.066 46.165 45.100 -0.002 0.000 0.774 609 G HN 0.549 nan 8.290 nan 0.000 0.562 610 Q N -0.488 119.310 119.800 -0.003 0.000 2.084 610 Q HA -0.102 4.393 4.340 0.258 0.000 0.202 610 Q C 2.844 178.857 176.000 0.021 0.000 0.978 610 Q CA 1.238 57.033 55.803 -0.013 0.000 0.844 610 Q CB -0.132 28.593 28.738 -0.022 0.000 0.898 610 Q HN 0.413 nan 8.270 nan 0.000 0.426 611 Q N 0.409 120.250 119.800 0.068 0.000 2.167 611 Q HA -0.090 4.405 4.340 0.258 0.000 0.202 611 Q C 2.155 178.219 176.000 0.107 0.000 0.970 611 Q CA 0.792 56.651 55.803 0.092 0.000 0.855 611 Q CB -0.212 28.602 28.738 0.126 0.000 0.911 611 Q HN 0.437 nan 8.270 nan 0.000 0.438 612 L N 0.733 122.030 121.223 0.123 0.000 2.017 612 L HA -0.256 4.239 4.340 0.258 0.000 0.208 612 L C 2.304 179.233 176.870 0.098 0.000 1.073 612 L CA 1.438 56.348 54.840 0.117 0.000 0.745 612 L CB -0.123 41.939 42.059 0.005 0.000 0.894 612 L HN 0.303 nan 8.230 nan 0.000 0.432 613 Q N -0.374 119.452 119.800 0.044 0.000 2.124 613 Q HA -0.255 4.239 4.340 0.258 0.000 0.202 613 Q C 2.139 178.175 176.000 0.060 0.000 0.977 613 Q CA 1.718 57.557 55.803 0.060 0.000 0.850 613 Q CB -0.003 28.731 28.738 -0.006 0.000 0.901 613 Q HN 0.503 nan 8.270 nan 0.000 0.429 614 K N 0.145 120.573 120.400 0.046 0.000 2.103 614 K HA -0.035 4.439 4.320 0.258 0.000 0.204 614 K C 2.067 178.693 176.600 0.043 0.000 1.052 614 K CA 0.973 57.284 56.287 0.040 0.000 0.945 614 K CB -0.067 32.455 32.500 0.036 0.000 0.722 614 K HN 0.115 nan 8.250 nan 0.000 0.443 615 A N 1.125 123.978 122.820 0.056 0.000 1.969 615 A HA -0.115 4.359 4.320 0.258 0.000 0.218 615 A C 2.068 179.670 177.584 0.030 0.000 1.169 615 A CA 1.175 53.241 52.037 0.048 0.000 0.635 615 A CB -0.257 18.782 19.000 0.065 0.000 0.810 615 A HN 0.104 nan 8.150 nan 0.000 0.445 616 M N -0.491 119.131 119.600 0.036 0.000 2.156 616 M HA 0.035 4.670 4.480 0.258 0.000 0.264 616 M C 2.060 178.361 176.300 0.002 0.000 1.067 616 M CA 1.142 56.441 55.300 -0.001 0.000 1.131 616 M CB -1.321 31.293 32.600 0.024 0.000 1.368 616 M HN 0.373 nan 8.290 nan 0.000 0.416 617 L N 0.207 121.444 121.223 0.023 0.000 2.265 617 L HA -0.225 4.270 4.340 0.258 0.000 0.215 617 L C 2.521 179.398 176.870 0.011 0.000 1.117 617 L CA 0.984 55.833 54.840 0.014 0.000 0.782 617 L CB -0.622 41.449 42.059 0.020 0.000 0.914 617 L HN 0.385 nan 8.230 nan 0.000 0.441 618 Q N 0.781 120.591 119.800 0.016 0.000 2.291 618 Q HA -0.181 4.314 4.340 0.258 0.000 0.206 618 Q C 1.986 178.002 176.000 0.027 0.000 0.976 618 Q CA 1.474 57.288 55.803 0.020 0.000 0.875 618 Q CB -0.349 28.400 28.738 0.018 0.000 0.927 618 Q HN 0.521 nan 8.270 nan 0.000 0.450 619 L N 0.100 121.335 121.223 0.020 0.000 2.349 619 L HA -0.126 4.368 4.340 0.258 0.000 0.220 619 L C 1.877 178.818 176.870 0.119 0.000 1.130 619 L CA 0.636 55.502 54.840 0.043 0.000 0.791 619 L CB -0.410 41.646 42.059 -0.006 0.000 0.918 619 L HN 0.350 nan 8.230 nan 0.000 0.444 620 L N -1.008 120.267 121.223 0.086 0.000 2.478 620 L HA -0.115 4.380 4.340 0.258 0.000 0.223 620 L C 2.438 179.425 176.870 0.196 0.000 1.140 620 L CA 0.469 55.399 54.840 0.151 0.000 0.842 620 L CB -0.356 41.718 42.059 0.026 0.000 0.953 620 L HN 0.354 nan 8.230 nan 0.000 0.452 621 Q N -0.304 119.556 119.800 0.101 0.000 2.046 621 Q HA -0.135 4.360 4.340 0.258 0.000 0.200 621 Q C 0.610 176.604 176.000 -0.009 0.000 0.975 621 Q CA 0.938 56.764 55.803 0.040 0.000 0.836 621 Q CB 0.102 28.849 28.738 0.015 0.000 0.896 621 Q HN 0.244 nan 8.270 nan 0.000 0.428 622 D N 0.533 120.921 120.400 -0.021 0.000 2.467 622 D HA 0.022 4.817 4.640 0.258 0.000 0.220 622 D C 0.340 176.437 176.300 -0.338 0.000 1.103 622 D CA -0.114 53.811 54.000 -0.124 0.000 0.886 622 D CB 0.641 41.394 40.800 -0.079 0.000 1.025 622 D HN 0.170 nan 8.370 nan 0.000 0.514 623 K N 1.900 121.951 120.400 -0.582 0.000 2.439 623 K HA -0.047 4.427 4.320 0.258 0.000 0.197 623 K C 0.263 176.407 176.600 -0.761 0.000 1.041 623 K CA 0.458 55.960 56.287 -1.308 0.000 0.970 623 K CB 0.439 32.406 32.500 -0.889 0.000 0.773 623 K HN 0.111 nan 8.250 nan 0.000 0.479 624 D N 1.441 121.617 120.400 -0.372 0.000 2.347 624 D HA -0.050 4.745 4.640 0.258 0.000 0.215 624 D C 0.811 177.048 176.300 -0.106 0.000 0.976 624 D CA 0.981 54.865 54.000 -0.193 0.000 0.884 624 D CB 0.256 40.976 40.800 -0.132 0.000 0.915 624 D HN 0.265 nan 8.370 nan 0.000 0.526 625 T N -0.498 114.000 114.554 -0.093 0.000 3.086 625 T HA 0.051 4.556 4.350 0.258 0.000 0.250 625 T C 1.691 176.553 174.700 0.270 0.000 1.074 625 T CA -0.206 61.942 62.100 0.080 0.000 0.988 625 T CB -0.031 68.875 68.868 0.063 0.000 0.988 625 T HN 0.327 nan 8.240 nan 0.000 0.530 626 Y N 1.479 121.815 120.300 0.060 0.000 2.165 626 Y HA -0.187 4.518 4.550 0.258 0.000 0.286 626 Y C 2.973 178.901 175.900 0.046 0.000 1.155 626 Y CA 0.330 58.452 58.100 0.036 0.000 1.164 626 Y CB -0.174 38.288 38.460 0.003 0.000 0.978 626 Y HN 0.212 nan 8.280 nan 0.000 0.513 627 S N -0.624 115.212 115.700 0.227 0.000 2.383 627 S HA -0.221 4.404 4.470 0.258 0.000 0.227 627 S C 1.427 176.127 174.600 0.165 0.000 1.026 627 S CA 1.244 59.532 58.200 0.147 0.000 0.981 627 S CB -0.550 62.721 63.200 0.117 0.000 0.818 627 S HN 0.610 nan 8.310 nan 0.000 0.472 628 W N 2.214 123.536 121.300 0.038 0.000 2.379 628 W HA -0.012 4.801 4.660 0.256 0.000 0.307 628 W C 1.616 178.154 176.519 0.031 0.000 1.200 628 W CA 0.944 58.308 57.345 0.032 0.000 1.297 628 W CB -0.443 29.027 29.460 0.017 0.000 1.140 628 W HN 0.178 nan 8.180 nan 0.000 0.507 629 L N 0.212 121.523 121.223 0.146 0.000 2.083 629 L HA -0.206 4.289 4.340 0.258 0.000 0.209 629 L C 2.100 178.863 176.870 -0.177 0.000 1.083 629 L CA 1.085 55.862 54.840 -0.105 0.000 0.752 629 L CB -0.719 41.346 42.059 0.009 0.000 0.899 629 L HN 0.016 nan 8.230 nan 0.000 0.433 630 L N -0.836 120.338 121.223 -0.082 0.000 2.611 630 L HA 0.046 4.540 4.340 0.258 0.000 0.229 630 L C 0.626 177.567 176.870 0.118 0.000 1.137 630 L CA -0.280 54.532 54.840 -0.046 0.000 0.901 630 L CB -0.153 41.822 42.059 -0.138 0.000 1.098 630 L HN -0.016 nan 8.230 nan 0.000 0.456 631 K N 1.709 122.107 120.400 -0.003 0.000 2.451 631 K HA 0.060 4.534 4.320 0.258 0.000 0.280 631 K C 0.204 176.818 176.600 0.023 0.000 1.020 631 K CA 0.439 56.713 56.287 -0.021 0.000 1.008 631 K CB 0.374 32.796 32.500 -0.130 0.000 0.917 631 K HN 0.097 nan 8.250 nan 0.000 0.478 632 E N 2.675 122.860 120.200 -0.024 0.000 2.254 632 E HA 0.206 4.711 4.350 0.258 0.000 0.261 632 E C 0.779 177.309 176.600 -0.117 0.000 1.051 632 E CA -0.711 55.609 56.400 -0.133 0.000 0.902 632 E CB 0.967 30.574 29.700 -0.155 0.000 1.168 632 E HN 0.464 nan 8.360 nan 0.000 0.423 633 R N 0.298 120.705 120.500 -0.156 0.000 2.092 633 R HA -0.101 4.394 4.340 0.258 0.000 0.231 633 R C 2.262 178.504 176.300 -0.096 0.000 1.119 633 R CA 1.511 57.537 56.100 -0.123 0.000 0.970 633 R CB -0.336 29.880 30.300 -0.139 0.000 0.864 633 R HN 0.498 nan 8.270 nan 0.000 0.440 634 S N 1.475 117.120 115.700 -0.091 0.000 2.440 634 S HA -0.145 4.480 4.470 0.258 0.000 0.238 634 S C 0.490 175.060 174.600 -0.049 0.000 1.010 634 S CA 1.555 59.716 58.200 -0.065 0.000 0.972 634 S CB -0.275 62.890 63.200 -0.059 0.000 0.774 634 S HN 0.504 nan 8.310 nan 0.000 0.501 635 D N 0.828 121.200 120.400 -0.046 0.000 2.945 635 D HA 0.250 5.045 4.640 0.258 0.000 0.366 635 D C 0.310 176.597 176.300 -0.022 0.000 1.352 635 D CA -0.319 53.664 54.000 -0.028 0.000 0.810 635 D CB 0.125 40.914 40.800 -0.018 0.000 1.170 635 D HN 0.352 nan 8.370 nan 0.000 0.461 636 T N 0.000 114.535 114.554 -0.031 0.000 3.816 636 T HA 0.000 4.505 4.350 0.258 0.000 0.228 636 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 636 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 636 T HN 0.000 nan 8.240 nan 0.000 0.658