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 1ad6_1_A DATA FIRST_RESID 378 DATA SEQUENCE VMNTIQQLMM ILNSASDQPS ENLISYFNNC TVNPKESILK RVKDIGYIFK DATA SEQUENCE EKFAKAVGQG CVEIGSQRYK LGVRLYYRVM ESMLKSEEER LSIQNFSKLL DATA SEQUENCE NDNIFHMSLL ACALEVVMAT YSRSTSQNLD SGTDLSFPWI LNVLNLKAFD DATA SEQUENCE FYKVIESFIK AEGNLTREMI KHLERCEHRI MESLA 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 378 V HA 0.000 nan 4.120 nan 0.000 0.244 378 V C 0.000 176.097 176.094 0.005 0.000 1.182 378 V CA 0.000 62.303 62.300 0.005 0.000 1.235 378 V CB 0.000 31.825 31.823 0.004 0.000 1.184 379 M N 2.099 121.702 119.600 0.005 0.000 4.033 379 M HA -0.032 4.447 4.480 -0.001 0.000 0.157 379 M C -0.436 175.868 176.300 0.006 0.000 1.530 379 M CA 0.659 55.962 55.300 0.005 0.000 1.093 379 M CB -1.485 31.118 32.600 0.004 0.000 1.345 379 M HN 1.252 nan 8.290 nan 0.000 0.208 380 N N 2.069 120.773 118.700 0.006 0.000 2.219 380 N HA 0.027 4.767 4.740 -0.001 0.000 0.263 380 N C 1.036 176.551 175.510 0.008 0.000 1.269 380 N CA 1.376 54.430 53.050 0.007 0.000 0.831 380 N CB 0.673 39.163 38.487 0.006 0.000 1.059 380 N HN 0.744 nan 8.380 nan 0.000 0.475 381 T N 0.276 114.836 114.554 0.010 0.000 3.040 381 T HA 0.196 4.545 4.350 -0.001 0.000 0.250 381 T C 1.364 176.071 174.700 0.011 0.000 1.058 381 T CA -0.382 61.724 62.100 0.011 0.000 0.988 381 T CB 0.248 69.124 68.868 0.013 0.000 0.993 381 T HN 0.471 nan 8.240 nan 0.000 0.519 382 I N 2.590 123.167 120.570 0.011 0.000 2.932 382 I HA 0.016 4.186 4.170 -0.001 0.000 0.295 382 I C -0.035 176.086 176.117 0.007 0.000 1.227 382 I CA 0.021 61.327 61.300 0.010 0.000 1.429 382 I CB 0.681 38.686 38.000 0.009 0.000 1.339 382 I HN 0.394 nan 8.210 nan 0.000 0.589 383 Q N 4.905 124.709 119.800 0.006 0.000 2.241 383 Q HA 0.302 4.642 4.340 -0.001 0.000 0.262 383 Q C 0.446 176.447 176.000 0.002 0.000 1.014 383 Q CA -0.753 55.052 55.803 0.003 0.000 0.885 383 Q CB 0.910 29.650 28.738 0.002 0.000 1.311 383 Q HN 0.542 nan 8.270 nan 0.000 0.461 384 Q N 0.035 119.835 119.800 -0.000 0.000 2.062 384 Q HA -0.251 4.089 4.340 -0.001 0.000 0.209 384 Q C 1.714 177.711 176.000 -0.004 0.000 0.996 384 Q CA 1.732 57.534 55.803 -0.003 0.000 0.859 384 Q CB -0.383 28.351 28.738 -0.006 0.000 0.920 384 Q HN 0.568 nan 8.270 nan 0.000 0.415 385 L N 0.192 121.413 121.223 -0.003 0.000 2.083 385 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 385 L C 2.122 178.992 176.870 0.000 0.000 1.083 385 L CA 1.674 56.513 54.840 -0.003 0.000 0.752 385 L CB -0.300 41.761 42.059 0.004 0.000 0.899 385 L HN 0.255 nan 8.230 nan 0.000 0.433 386 M N -1.610 117.992 119.600 0.003 0.000 2.319 386 M HA -0.137 4.342 4.480 -0.001 0.000 0.265 386 M C 2.123 178.425 176.300 0.002 0.000 1.068 386 M CA 1.255 56.558 55.300 0.004 0.000 1.118 386 M CB -0.914 31.690 32.600 0.006 0.000 1.395 386 M HN 0.428 nan 8.290 nan 0.000 0.435 387 M N 0.379 119.979 119.600 0.001 0.000 2.077 387 M HA -0.177 4.303 4.480 -0.001 0.000 0.261 387 M C 2.041 178.340 176.300 -0.002 0.000 1.070 387 M CA 1.805 57.105 55.300 0.000 0.000 1.125 387 M CB -0.466 32.134 32.600 -0.001 0.000 1.339 387 M HN 0.139 nan 8.290 nan 0.000 0.409 388 I N 0.583 121.150 120.570 -0.005 0.000 2.226 388 I HA -0.331 3.839 4.170 -0.001 0.000 0.245 388 I C 2.200 178.314 176.117 -0.006 0.000 1.100 388 I CA 0.832 62.128 61.300 -0.008 0.000 1.374 388 I CB -0.460 37.533 38.000 -0.012 0.000 1.057 388 I HN 0.256 nan 8.210 nan 0.000 0.413 389 L N 0.407 121.628 121.223 -0.004 0.000 2.046 389 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 389 L C 2.064 178.933 176.870 -0.002 0.000 1.077 389 L CA 1.861 56.700 54.840 -0.003 0.000 0.747 389 L CB -1.305 40.752 42.059 -0.003 0.000 0.896 389 L HN 0.291 nan 8.230 nan 0.000 0.432 390 N N -1.072 117.627 118.700 -0.001 0.000 2.149 390 N HA -0.168 4.572 4.740 -0.001 0.000 0.188 390 N C 1.372 176.882 175.510 0.001 0.000 1.019 390 N CA 1.375 54.425 53.050 0.001 0.000 0.857 390 N CB 0.017 38.506 38.487 0.003 0.000 0.997 390 N HN 0.365 nan 8.380 nan 0.000 0.426 391 S N -0.473 115.227 115.700 -0.000 0.000 2.605 391 S HA 0.379 4.849 4.470 -0.001 0.000 0.217 391 S C 0.501 175.101 174.600 -0.001 0.000 0.958 391 S CA -0.616 57.583 58.200 -0.001 0.000 0.919 391 S CB 0.380 63.579 63.200 -0.002 0.000 0.780 391 S HN 0.290 nan 8.310 nan 0.000 0.507 392 A N 1.916 124.737 122.820 0.001 0.000 2.296 392 A HA 0.688 5.008 4.320 -0.001 0.000 0.264 392 A C 0.442 178.032 177.584 0.010 0.000 1.097 392 A CA -0.363 51.677 52.037 0.005 0.000 0.811 392 A CB 0.450 19.456 19.000 0.010 0.000 1.072 392 A HN 0.378 nan 8.150 nan 0.000 0.495 393 S N -0.999 114.709 115.700 0.014 0.000 2.578 393 S HA 0.268 4.738 4.470 -0.001 0.000 0.283 393 S C 0.209 174.839 174.600 0.050 0.000 1.195 393 S CA -0.577 57.633 58.200 0.016 0.000 1.050 393 S CB 0.753 63.950 63.200 -0.005 0.000 1.012 393 S HN 0.563 nan 8.310 nan 0.000 0.511 394 D N 1.381 121.813 120.400 0.053 0.000 2.312 394 D HA -0.014 4.626 4.640 -0.001 0.000 0.211 394 D C 0.753 177.150 176.300 0.161 0.000 0.964 394 D CA 0.750 54.810 54.000 0.100 0.000 0.877 394 D CB 0.141 40.981 40.800 0.067 0.000 0.924 394 D HN 0.717 nan 8.370 nan 0.000 0.515 395 Q N 1.192 121.013 119.800 0.035 0.000 2.204 395 Q HA 0.425 4.765 4.340 -0.001 0.000 0.254 395 Q C -2.749 173.023 176.000 -0.380 0.000 0.981 395 Q CA -2.154 53.587 55.803 -0.102 0.000 0.897 395 Q CB 0.560 29.257 28.738 -0.069 0.000 1.273 395 Q HN -0.125 nan 8.270 nan 0.000 0.464 396 P HA -0.016 nan 4.420 nan 0.000 0.275 396 P C -0.024 177.048 177.300 -0.380 0.000 1.228 396 P CA 0.003 62.619 63.100 -0.806 0.000 0.786 396 P CB 0.797 32.046 31.700 -0.750 0.000 0.927 397 S N 1.422 116.948 115.700 -0.290 0.000 2.587 397 S HA 0.017 4.487 4.470 -0.001 0.000 0.260 397 S C 1.210 175.692 174.600 -0.197 0.000 1.353 397 S CA -0.096 57.991 58.200 -0.188 0.000 0.995 397 S CB 0.220 63.340 63.200 -0.132 0.000 0.912 397 S HN 0.464 nan 8.310 nan 0.000 0.568 398 E N 0.707 120.824 120.200 -0.140 0.000 2.077 398 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 398 E C 2.054 178.564 176.600 -0.149 0.000 0.989 398 E CA 1.136 57.458 56.400 -0.129 0.000 0.800 398 E CB -0.331 29.314 29.700 -0.091 0.000 0.746 398 E HN 0.820 nan 8.360 nan 0.000 0.452 399 N N 0.558 119.181 118.700 -0.129 0.000 2.104 399 N HA -0.190 4.550 4.740 -0.001 0.000 0.190 399 N C 2.009 177.450 175.510 -0.115 0.000 1.024 399 N CA 0.500 53.480 53.050 -0.116 0.000 0.853 399 N CB 0.060 38.513 38.487 -0.058 0.000 1.008 399 N HN 0.029 nan 8.380 nan 0.000 0.424 400 L N 1.526 122.643 121.223 -0.177 0.000 2.027 400 L HA -0.011 4.329 4.340 -0.001 0.000 0.206 400 L C 2.005 178.457 176.870 -0.697 0.000 1.074 400 L CA 1.273 55.911 54.840 -0.337 0.000 0.745 400 L CB -0.606 41.184 42.059 -0.448 0.000 0.898 400 L HN 0.241 nan 8.230 nan 0.000 0.433 401 I N -0.956 119.273 120.570 -0.569 0.000 2.423 401 I HA -0.302 3.867 4.170 -0.001 0.000 0.254 401 I C 2.227 178.223 176.117 -0.202 0.000 1.151 401 I CA 1.223 62.255 61.300 -0.447 0.000 1.421 401 I CB -0.287 37.600 38.000 -0.188 0.000 1.079 401 I HN 0.236 nan 8.210 nan 0.000 0.431 402 S N -0.259 115.327 115.700 -0.191 0.000 2.382 402 S HA -0.184 4.285 4.470 -0.001 0.000 0.228 402 S C 1.868 176.402 174.600 -0.110 0.000 1.027 402 S CA 1.154 59.262 58.200 -0.153 0.000 0.991 402 S CB -0.468 62.590 63.200 -0.236 0.000 0.823 402 S HN 0.378 nan 8.310 nan 0.000 0.469 403 Y N 0.636 120.888 120.300 -0.080 0.000 2.314 403 Y HA 0.037 4.587 4.550 -0.001 0.000 0.293 403 Y C 1.985 178.031 175.900 0.245 0.000 1.129 403 Y CA 0.440 58.581 58.100 0.069 0.000 1.201 403 Y CB -0.415 38.078 38.460 0.055 0.000 0.999 403 Y HN 0.167 nan 8.280 nan 0.000 0.541 404 F N -0.038 120.031 119.950 0.198 0.000 2.113 404 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 404 F C 1.881 177.740 175.800 0.098 0.000 1.103 404 F CA 1.025 59.109 58.000 0.141 0.000 1.248 404 F CB -1.501 37.559 39.000 0.100 0.000 0.999 404 F HN 0.093 nan 8.300 nan 0.000 0.475 405 N N -0.136 118.716 118.700 0.253 0.000 2.443 405 N HA -0.160 4.580 4.740 -0.001 0.000 0.184 405 N C 1.247 176.816 175.510 0.099 0.000 1.037 405 N CA 0.500 53.631 53.050 0.135 0.000 0.896 405 N CB -0.187 38.342 38.487 0.069 0.000 0.959 405 N HN 0.098 nan 8.380 nan 0.000 0.442 406 N N 0.085 118.854 118.700 0.115 0.000 2.398 406 N HA 0.069 4.809 4.740 -0.001 0.000 0.188 406 N C -0.654 174.912 175.510 0.094 0.000 1.122 406 N CA 0.040 53.138 53.050 0.079 0.000 0.866 406 N CB 0.064 38.587 38.487 0.061 0.000 0.970 406 N HN 0.151 nan 8.380 nan 0.000 0.462 407 C N 0.012 119.393 119.300 0.136 0.000 2.539 407 C HA 0.156 4.616 4.460 -0.001 0.000 0.392 407 C C 2.293 177.323 174.990 0.067 0.000 1.269 407 C CA -0.418 58.668 59.018 0.114 0.000 2.250 407 C CB 0.844 28.675 27.740 0.151 0.000 2.584 407 C HN 0.373 nan 8.230 nan 0.000 0.589 408 T N 1.417 115.996 114.554 0.041 0.000 2.665 408 T HA -0.158 4.192 4.350 -0.001 0.000 0.268 408 T C 0.562 175.282 174.700 0.033 0.000 1.035 408 T CA 1.682 63.798 62.100 0.026 0.000 1.151 408 T CB -0.028 68.849 68.868 0.014 0.000 0.862 408 T HN 0.661 nan 8.240 nan 0.000 0.438 409 V N 1.890 121.828 119.914 0.041 0.000 2.376 409 V HA 0.473 4.593 4.120 -0.001 0.000 0.287 409 V C -0.599 175.523 176.094 0.046 0.000 1.015 409 V CA -1.263 61.059 62.300 0.038 0.000 0.834 409 V CB 0.992 32.834 31.823 0.032 0.000 1.001 409 V HN 0.312 nan 8.190 nan 0.000 0.428 410 N N 8.350 127.077 118.700 0.046 0.000 2.429 410 N HA 0.227 4.967 4.740 -0.001 0.000 0.271 410 N C -1.274 174.234 175.510 -0.004 0.000 1.272 410 N CA -0.716 52.364 53.050 0.050 0.000 0.921 410 N CB 1.138 39.662 38.487 0.062 0.000 1.128 410 N HN 0.603 nan 8.380 nan 0.000 0.481 411 P HA -0.117 nan 4.420 nan 0.000 0.233 411 P C 0.914 178.012 177.300 -0.337 0.000 1.167 411 P CA 0.699 63.687 63.100 -0.187 0.000 0.770 411 P CB 0.261 31.836 31.700 -0.208 0.000 0.837 412 K N 1.213 121.416 120.400 -0.328 0.000 2.015 412 K HA -0.270 4.049 4.320 -0.001 0.000 0.220 412 K C 2.193 178.737 176.600 -0.093 0.000 1.055 412 K CA 2.269 58.432 56.287 -0.207 0.000 0.951 412 K CB -0.507 32.050 32.500 0.094 0.000 0.725 412 K HN 0.058 nan 8.250 nan 0.000 0.449 413 E N 0.137 120.316 120.200 -0.036 0.000 2.065 413 E HA -0.258 4.091 4.350 -0.001 0.000 0.201 413 E C 1.872 178.457 176.600 -0.025 0.000 1.016 413 E CA 2.396 58.791 56.400 -0.009 0.000 0.818 413 E CB -0.190 29.512 29.700 0.003 0.000 0.749 413 E HN 0.523 nan 8.360 nan 0.000 0.453 414 S N 0.270 115.939 115.700 -0.052 0.000 2.383 414 S HA -0.127 4.343 4.470 -0.001 0.000 0.227 414 S C 2.144 176.686 174.600 -0.096 0.000 1.026 414 S CA 1.102 59.270 58.200 -0.054 0.000 0.981 414 S CB -0.498 62.676 63.200 -0.044 0.000 0.818 414 S HN 0.341 nan 8.310 nan 0.000 0.472 415 I N 1.402 121.871 120.570 -0.168 0.000 2.252 415 I HA -0.110 4.060 4.170 -0.001 0.000 0.245 415 I C 2.336 178.445 176.117 -0.012 0.000 1.102 415 I CA 1.187 62.362 61.300 -0.208 0.000 1.385 415 I CB -0.323 37.486 38.000 -0.317 0.000 1.064 415 I HN 0.281 nan 8.210 nan 0.000 0.414 416 L N 0.427 121.673 121.223 0.038 0.000 2.217 416 L HA -0.186 4.154 4.340 -0.001 0.000 0.211 416 L C 2.536 179.442 176.870 0.061 0.000 1.107 416 L CA 1.102 56.006 54.840 0.106 0.000 0.783 416 L CB -0.492 41.629 42.059 0.103 0.000 0.919 416 L HN 0.237 nan 8.230 nan 0.000 0.442 417 K N 0.625 121.041 120.400 0.027 0.000 2.062 417 K HA -0.190 4.130 4.320 -0.001 0.000 0.205 417 K C 2.329 178.940 176.600 0.018 0.000 1.051 417 K CA 1.002 57.306 56.287 0.029 0.000 0.941 417 K CB 0.057 32.571 32.500 0.023 0.000 0.719 417 K HN 0.062 nan 8.250 nan 0.000 0.440 418 R N 0.267 120.759 120.500 -0.013 0.000 2.096 418 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 418 R C 2.005 178.281 176.300 -0.041 0.000 1.127 418 R CA 1.227 57.308 56.100 -0.032 0.000 0.968 418 R CB -0.122 30.136 30.300 -0.070 0.000 0.861 418 R HN 0.059 nan 8.270 nan 0.000 0.440 419 V N 1.324 121.215 119.914 -0.038 0.000 2.295 419 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 419 V C 2.418 178.532 176.094 0.033 0.000 1.049 419 V CA 2.148 64.431 62.300 -0.028 0.000 1.024 419 V CB -0.451 31.370 31.823 -0.002 0.000 0.648 419 V HN 0.407 nan 8.190 nan 0.000 0.447 420 K N -0.324 120.076 120.400 -0.000 0.000 2.057 420 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 420 K C 1.818 178.329 176.600 -0.149 0.000 1.050 420 K CA 1.832 58.063 56.287 -0.093 0.000 0.935 420 K CB -0.195 32.299 32.500 -0.009 0.000 0.715 420 K HN 0.410 nan 8.250 nan 0.000 0.439 421 D N 0.833 121.246 120.400 0.023 0.000 2.117 421 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 421 D C 1.869 178.201 176.300 0.054 0.000 0.982 421 D CA 0.869 54.947 54.000 0.130 0.000 0.828 421 D CB 0.006 40.858 40.800 0.087 0.000 0.967 421 D HN 0.199 nan 8.370 nan 0.000 0.464 422 I N 0.814 121.361 120.570 -0.037 0.000 2.439 422 I HA -0.079 4.090 4.170 -0.001 0.000 0.251 422 I C 2.411 178.335 176.117 -0.320 0.000 1.139 422 I CA 0.807 62.056 61.300 -0.084 0.000 1.438 422 I CB -1.257 36.721 38.000 -0.037 0.000 1.085 422 I HN -0.019 nan 8.210 nan 0.000 0.427 423 G N 0.156 108.627 108.800 -0.548 0.000 2.475 423 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.220 423 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.220 423 G C 1.490 176.018 174.900 -0.621 0.000 1.125 423 G CA 0.676 45.052 45.100 -1.207 0.000 0.755 423 G HN 0.289 nan 8.290 nan 0.000 0.565 424 Y N 0.458 120.636 120.300 -0.204 0.000 2.243 424 Y HA 0.073 4.623 4.550 -0.001 0.000 0.293 424 Y C 2.792 178.651 175.900 -0.069 0.000 1.124 424 Y CA 0.002 58.045 58.100 -0.095 0.000 1.159 424 Y CB -0.286 38.142 38.460 -0.053 0.000 1.008 424 Y HN 0.049 nan 8.280 nan 0.000 0.527 425 I N -0.593 120.025 120.570 0.081 0.000 2.179 425 I HA -0.319 3.851 4.170 -0.001 0.000 0.242 425 I C 2.311 178.436 176.117 0.014 0.000 1.088 425 I CA 1.242 62.558 61.300 0.027 0.000 1.357 425 I CB -1.806 36.188 38.000 -0.011 0.000 1.051 425 I HN 0.167 nan 8.210 nan 0.000 0.409 426 F N 2.183 122.032 119.950 -0.169 0.000 2.091 426 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 426 F C 2.525 178.362 175.800 0.061 0.000 1.103 426 F CA 2.027 59.958 58.000 -0.114 0.000 1.228 426 F CB -0.230 38.590 39.000 -0.300 0.000 0.984 426 F HN -0.011 nan 8.300 nan 0.000 0.477 427 K N 0.039 120.512 120.400 0.122 0.000 2.097 427 K HA -0.174 4.146 4.320 -0.001 0.000 0.205 427 K C 2.034 178.703 176.600 0.115 0.000 1.050 427 K CA 1.616 57.980 56.287 0.128 0.000 0.938 427 K CB -0.349 32.232 32.500 0.135 0.000 0.718 427 K HN 0.574 nan 8.250 nan 0.000 0.442 428 E N 0.967 121.219 120.200 0.087 0.000 2.107 428 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 428 E C 1.577 178.216 176.600 0.065 0.000 0.982 428 E CA 0.695 57.138 56.400 0.072 0.000 0.809 428 E CB 0.018 29.748 29.700 0.050 0.000 0.756 428 E HN 0.019 nan 8.360 nan 0.000 0.459 429 K N 0.678 121.108 120.400 0.049 0.000 2.097 429 K HA -0.074 4.246 4.320 -0.001 0.000 0.205 429 K C 1.905 178.647 176.600 0.237 0.000 1.050 429 K CA 0.823 57.168 56.287 0.096 0.000 0.938 429 K CB -0.593 31.892 32.500 -0.026 0.000 0.718 429 K HN 0.191 nan 8.250 nan 0.000 0.442 430 F N 1.920 121.877 119.950 0.012 0.000 2.126 430 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 430 F C 2.172 177.937 175.800 -0.058 0.000 1.096 430 F CA 1.586 59.541 58.000 -0.075 0.000 1.255 430 F CB -0.207 38.626 39.000 -0.278 0.000 0.997 430 F HN 0.026 nan 8.300 nan 0.000 0.479 431 A N 0.264 123.163 122.820 0.132 0.000 1.877 431 A HA -0.252 4.068 4.320 -0.001 0.000 0.216 431 A C 2.287 179.851 177.584 -0.034 0.000 1.186 431 A CA 1.855 53.924 52.037 0.054 0.000 0.620 431 A CB -0.911 18.146 19.000 0.096 0.000 0.822 431 A HN 0.466 nan 8.150 nan 0.000 0.443 432 K N -0.409 119.989 120.400 -0.004 0.000 2.209 432 K HA -0.045 4.274 4.320 -0.001 0.000 0.204 432 K C 1.754 178.323 176.600 -0.051 0.000 1.048 432 K CA 1.250 57.529 56.287 -0.013 0.000 0.940 432 K CB -0.221 32.291 32.500 0.019 0.000 0.729 432 K HN 0.390 nan 8.250 nan 0.000 0.451 433 A N 0.024 122.780 122.820 -0.107 0.000 2.063 433 A HA 0.088 4.408 4.320 -0.001 0.000 0.211 433 A C 1.852 179.251 177.584 -0.309 0.000 1.177 433 A CA 0.173 52.098 52.037 -0.186 0.000 0.759 433 A CB 0.277 19.143 19.000 -0.224 0.000 0.857 433 A HN 0.156 nan 8.150 nan 0.000 0.468 434 V N -1.169 118.503 119.914 -0.404 0.000 2.825 434 V HA 0.387 4.507 4.120 -0.001 0.000 0.246 434 V C 1.384 177.347 176.094 -0.219 0.000 1.068 434 V CA 1.580 63.624 62.300 -0.428 0.000 1.088 434 V CB -0.128 31.243 31.823 -0.753 0.000 0.733 434 V HN 1.133 nan 8.190 nan 0.000 0.468 435 G N -0.338 108.376 108.800 -0.143 0.000 2.548 435 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.208 435 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.208 435 G C -0.739 174.141 174.900 -0.033 0.000 1.308 435 G CA -0.470 44.585 45.100 -0.075 0.000 0.924 435 G HN 0.239 nan 8.290 nan 0.000 0.540 436 Q N 0.595 120.383 119.800 -0.020 0.000 2.342 436 Q HA 0.335 4.674 4.340 -0.001 0.000 0.330 436 Q C 1.478 177.491 176.000 0.021 0.000 1.117 436 Q CA 1.175 56.979 55.803 0.002 0.000 1.010 436 Q CB -0.353 28.384 28.738 -0.002 0.000 1.204 436 Q HN 2.258 nan 8.270 nan 0.000 0.400 437 G N 2.307 111.127 108.800 0.034 0.000 2.020 437 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.237 437 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.237 437 G C 0.414 175.354 174.900 0.066 0.000 0.652 437 G CA 0.376 45.505 45.100 0.050 0.000 1.014 437 G HN 0.727 nan 8.290 nan 0.000 0.383 438 C N 1.392 120.755 119.300 0.105 0.000 3.255 438 C HA 0.194 4.654 4.460 -0.001 0.000 0.282 438 C C 2.538 177.637 174.990 0.181 0.000 1.441 438 C CA 0.193 59.302 59.018 0.151 0.000 1.785 438 C CB -0.632 27.237 27.740 0.215 0.000 2.583 438 C HN 0.925 nan 8.230 nan 0.000 0.615 439 V N 1.130 121.127 119.914 0.139 0.000 2.428 439 V HA -0.292 3.828 4.120 -0.001 0.000 0.255 439 V C 2.011 178.151 176.094 0.077 0.000 1.080 439 V CA 2.732 65.104 62.300 0.119 0.000 1.083 439 V CB -0.635 31.244 31.823 0.094 0.000 0.665 439 V HN 0.559 nan 8.190 nan 0.000 0.461 440 E N 0.991 121.232 120.200 0.068 0.000 2.051 440 E HA -0.062 4.288 4.350 -0.001 0.000 0.192 440 E C 2.162 178.777 176.600 0.025 0.000 0.991 440 E CA 1.847 58.275 56.400 0.046 0.000 0.799 440 E CB -0.507 29.221 29.700 0.046 0.000 0.748 440 E HN 0.627 nan 8.360 nan 0.000 0.449 441 I N 1.092 121.687 120.570 0.041 0.000 2.069 441 I HA -0.286 3.883 4.170 -0.001 0.000 0.237 441 I C 2.473 178.469 176.117 -0.200 0.000 1.053 441 I CA 1.798 63.101 61.300 0.004 0.000 1.311 441 I CB -1.049 37.039 38.000 0.147 0.000 1.030 441 I HN 0.287 nan 8.210 nan 0.000 0.398 442 G N -0.017 108.520 108.800 -0.439 0.000 2.503 442 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.221 442 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.221 442 G C 1.727 176.540 174.900 -0.144 0.000 1.131 442 G CA 1.266 45.857 45.100 -0.849 0.000 0.756 442 G HN 0.416 nan 8.290 nan 0.000 0.572 443 S N -0.165 115.516 115.700 -0.032 0.000 2.387 443 S HA -0.069 4.400 4.470 -0.001 0.000 0.226 443 S C 2.261 176.883 174.600 0.037 0.000 1.026 443 S CA 1.395 59.627 58.200 0.054 0.000 0.972 443 S CB -0.141 63.087 63.200 0.047 0.000 0.814 443 S HN 0.375 nan 8.310 nan 0.000 0.477 444 Q N 1.150 120.947 119.800 -0.005 0.000 2.187 444 Q HA 0.120 4.460 4.340 -0.001 0.000 0.199 444 Q C 2.061 178.044 176.000 -0.029 0.000 0.957 444 Q CA 1.064 56.861 55.803 -0.011 0.000 0.857 444 Q CB -0.059 28.678 28.738 -0.003 0.000 0.929 444 Q HN 0.110 nan 8.270 nan 0.000 0.453 445 R N -0.814 119.667 120.500 -0.031 0.000 2.075 445 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 445 R C 1.990 178.227 176.300 -0.104 0.000 1.126 445 R CA 1.285 57.382 56.100 -0.004 0.000 0.963 445 R CB -1.150 29.190 30.300 0.067 0.000 0.858 445 R HN 0.377 nan 8.270 nan 0.000 0.435 446 Y N 1.820 121.944 120.300 -0.293 0.000 2.200 446 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 446 Y C 2.095 177.807 175.900 -0.313 0.000 1.137 446 Y CA 1.419 59.173 58.100 -0.575 0.000 1.163 446 Y CB -0.024 38.106 38.460 -0.549 0.000 0.988 446 Y HN -0.058 nan 8.280 nan 0.000 0.518 447 K N -0.723 119.536 120.400 -0.235 0.000 2.026 447 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 447 K C 1.868 178.342 176.600 -0.210 0.000 1.048 447 K CA 1.408 57.571 56.287 -0.207 0.000 0.929 447 K CB -0.396 32.062 32.500 -0.071 0.000 0.713 447 K HN 0.216 nan 8.250 nan 0.000 0.439 448 L N 0.339 121.470 121.223 -0.154 0.000 2.046 448 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 448 L C 2.358 179.146 176.870 -0.138 0.000 1.077 448 L CA 1.873 56.650 54.840 -0.105 0.000 0.747 448 L CB -1.416 40.610 42.059 -0.055 0.000 0.896 448 L HN 0.283 nan 8.230 nan 0.000 0.432 449 G N -1.608 107.051 108.800 -0.236 0.000 2.402 449 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.216 449 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.216 449 G C 1.709 176.434 174.900 -0.292 0.000 1.162 449 G CA 0.829 45.786 45.100 -0.238 0.000 0.777 449 G HN 0.259 nan 8.290 nan 0.000 0.539 450 V N 0.723 120.333 119.914 -0.507 0.000 2.407 450 V HA -0.186 3.934 4.120 -0.001 0.000 0.248 450 V C 2.966 178.922 176.094 -0.229 0.000 1.055 450 V CA 2.011 64.021 62.300 -0.483 0.000 1.049 450 V CB -0.430 31.018 31.823 -0.624 0.000 0.662 450 V HN 0.329 nan 8.190 nan 0.000 0.455 451 R N -0.684 119.748 120.500 -0.113 0.000 2.075 451 R HA -0.113 4.227 4.340 -0.001 0.000 0.232 451 R C 2.202 178.518 176.300 0.027 0.000 1.126 451 R CA 1.338 57.453 56.100 0.025 0.000 0.963 451 R CB -0.498 29.809 30.300 0.012 0.000 0.858 451 R HN 0.372 nan 8.270 nan 0.000 0.435 452 L N 0.343 121.566 121.223 0.001 0.000 2.141 452 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 452 L C 2.063 178.956 176.870 0.038 0.000 1.094 452 L CA 1.541 56.396 54.840 0.024 0.000 0.763 452 L CB -0.689 41.410 42.059 0.068 0.000 0.908 452 L HN 0.143 nan 8.230 nan 0.000 0.437 453 Y N -1.046 119.181 120.300 -0.121 0.000 2.145 453 Y HA -0.317 4.233 4.550 -0.000 0.000 0.286 453 Y C 2.198 178.040 175.900 -0.096 0.000 1.145 453 Y CA 2.037 60.045 58.100 -0.154 0.000 1.148 453 Y CB -0.650 37.629 38.460 -0.303 0.000 0.981 453 Y HN 0.232 nan 8.280 nan 0.000 0.507 454 Y N 0.930 121.133 120.300 -0.162 0.000 2.200 454 Y HA -0.160 4.389 4.550 -0.000 0.000 0.290 454 Y C 2.847 178.643 175.900 -0.174 0.000 1.137 454 Y CA 1.593 59.560 58.100 -0.223 0.000 1.163 454 Y CB -0.956 37.458 38.460 -0.076 0.000 0.988 454 Y HN 0.212 nan 8.280 nan 0.000 0.518 455 R N 0.097 120.621 120.500 0.040 0.000 2.073 455 R HA -0.126 4.214 4.340 -0.001 0.000 0.234 455 R C 1.811 178.045 176.300 -0.111 0.000 1.134 455 R CA 2.051 58.130 56.100 -0.035 0.000 0.952 455 R CB -0.619 29.659 30.300 -0.038 0.000 0.850 455 R HN 0.186 nan 8.270 nan 0.000 0.433 456 V N 1.384 121.201 119.914 -0.163 0.000 2.453 456 V HA -0.206 3.914 4.120 -0.001 0.000 0.247 456 V C 2.523 178.506 176.094 -0.184 0.000 1.048 456 V CA 1.851 64.001 62.300 -0.250 0.000 1.049 456 V CB -0.530 31.031 31.823 -0.436 0.000 0.672 456 V HN 0.429 nan 8.190 nan 0.000 0.457 457 M N 0.344 119.845 119.600 -0.166 0.000 2.065 457 M HA -0.262 4.217 4.480 -0.001 0.000 0.259 457 M C 2.344 178.567 176.300 -0.129 0.000 1.071 457 M CA 2.573 57.816 55.300 -0.095 0.000 1.109 457 M CB -0.252 32.281 32.600 -0.111 0.000 1.313 457 M HN 0.445 nan 8.290 nan 0.000 0.408 458 E N -0.410 119.715 120.200 -0.125 0.000 2.065 458 E HA -0.285 4.065 4.350 -0.001 0.000 0.201 458 E C 1.879 178.368 176.600 -0.185 0.000 1.016 458 E CA 2.312 58.621 56.400 -0.152 0.000 0.818 458 E CB -0.335 29.313 29.700 -0.086 0.000 0.749 458 E HN 0.574 nan 8.360 nan 0.000 0.453 459 S N -0.531 115.077 115.700 -0.154 0.000 2.374 459 S HA -0.233 4.237 4.470 -0.001 0.000 0.227 459 S C 2.036 176.524 174.600 -0.186 0.000 1.037 459 S CA 1.939 60.047 58.200 -0.154 0.000 1.024 459 S CB -0.276 62.828 63.200 -0.160 0.000 0.861 459 S HN 0.364 nan 8.310 nan 0.000 0.456 460 M N 0.031 119.506 119.600 -0.208 0.000 2.175 460 M HA -0.026 4.453 4.480 -0.001 0.000 0.264 460 M C 2.004 178.077 176.300 -0.377 0.000 1.063 460 M CA 0.860 56.021 55.300 -0.232 0.000 1.119 460 M CB -0.378 32.127 32.600 -0.158 0.000 1.377 460 M HN 0.306 nan 8.290 nan 0.000 0.415 461 L N 0.927 121.844 121.223 -0.510 0.000 2.017 461 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 461 L C 2.309 178.805 176.870 -0.624 0.000 1.073 461 L CA 1.920 56.229 54.840 -0.884 0.000 0.745 461 L CB -0.993 40.336 42.059 -1.218 0.000 0.894 461 L HN 0.251 nan 8.230 nan 0.000 0.432 462 K N -0.699 119.499 120.400 -0.337 0.000 2.002 462 K HA -0.158 4.162 4.320 -0.001 0.000 0.209 462 K C 2.153 178.718 176.600 -0.058 0.000 1.048 462 K CA 1.805 58.060 56.287 -0.053 0.000 0.930 462 K CB -0.459 32.034 32.500 -0.012 0.000 0.714 462 K HN 0.454 nan 8.250 nan 0.000 0.438 463 S N 1.264 116.897 115.700 -0.113 0.000 2.399 463 S HA -0.128 4.342 4.470 -0.001 0.000 0.231 463 S C 1.882 176.436 174.600 -0.077 0.000 1.022 463 S CA 0.936 59.087 58.200 -0.082 0.000 0.983 463 S CB -0.102 63.041 63.200 -0.094 0.000 0.803 463 S HN 0.180 nan 8.310 nan 0.000 0.480 464 E N 1.232 121.337 120.200 -0.158 0.000 2.107 464 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 464 E C 2.087 178.761 176.600 0.123 0.000 0.982 464 E CA 0.988 57.324 56.400 -0.107 0.000 0.809 464 E CB -0.346 29.126 29.700 -0.379 0.000 0.756 464 E HN 0.835 nan 8.360 nan 0.000 0.459 465 E N 0.811 121.112 120.200 0.167 0.000 2.110 465 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 465 E C 1.832 178.532 176.600 0.166 0.000 0.988 465 E CA 1.045 57.643 56.400 0.329 0.000 0.804 465 E CB 0.140 30.080 29.700 0.400 0.000 0.745 465 E HN 0.003 nan 8.360 nan 0.000 0.458 466 E N 0.625 120.883 120.200 0.096 0.000 2.152 466 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 466 E C 2.018 178.646 176.600 0.047 0.000 0.983 466 E CA 1.022 57.456 56.400 0.057 0.000 0.818 466 E CB -0.051 29.667 29.700 0.030 0.000 0.758 466 E HN 0.151 nan 8.360 nan 0.000 0.467 467 R N -0.696 119.832 120.500 0.047 0.000 2.119 467 R HA -0.014 4.326 4.340 -0.001 0.000 0.222 467 R C 0.988 177.317 176.300 0.048 0.000 1.088 467 R CA 0.852 56.973 56.100 0.035 0.000 0.984 467 R CB 0.100 30.412 30.300 0.018 0.000 0.884 467 R HN 0.178 nan 8.270 nan 0.000 0.447 468 L N -0.027 121.245 121.223 0.082 0.000 2.609 468 L HA 0.268 4.608 4.340 -0.001 0.000 0.230 468 L C 0.590 177.487 176.870 0.044 0.000 1.087 468 L CA 0.712 55.593 54.840 0.067 0.000 0.874 468 L CB 0.247 42.368 42.059 0.103 0.000 1.114 468 L HN 0.069 nan 8.230 nan 0.000 0.488 469 S N 0.697 116.434 115.700 0.061 0.000 3.749 469 S HA -0.169 4.300 4.470 -0.001 0.000 0.348 469 S C 0.177 174.779 174.600 0.004 0.000 1.045 469 S CA 0.955 59.178 58.200 0.037 0.000 1.051 469 S CB -1.527 61.683 63.200 0.017 0.000 0.898 469 S HN 0.522 nan 8.310 nan 0.000 0.472 470 I N -1.002 119.568 120.570 0.000 0.000 2.785 470 I HA 0.639 4.808 4.170 -0.001 0.000 0.302 470 I C 0.461 176.482 176.117 -0.159 0.000 1.069 470 I CA -0.791 60.413 61.300 -0.160 0.000 1.045 470 I CB 1.798 39.604 38.000 -0.323 0.000 1.236 470 I HN 0.055 nan 8.210 nan 0.000 0.429 471 Q N 3.565 123.242 119.800 -0.205 0.000 2.140 471 Q HA 0.204 4.544 4.340 -0.001 0.000 0.227 471 Q C -0.695 175.288 176.000 -0.027 0.000 0.798 471 Q CA 0.013 55.830 55.803 0.024 0.000 0.987 471 Q CB -0.021 28.751 28.738 0.057 0.000 1.161 471 Q HN 0.750 nan 8.270 nan 0.000 0.480 472 N N 0.900 119.415 118.700 -0.308 0.000 2.546 472 N HA 0.228 4.967 4.740 -0.001 0.000 0.238 472 N C -1.417 173.865 175.510 -0.381 0.000 0.984 472 N CA -0.306 52.634 53.050 -0.185 0.000 0.935 472 N CB 0.220 38.626 38.487 -0.135 0.000 1.122 472 N HN -0.042 nan 8.380 nan 0.000 0.510 473 F N 1.863 121.865 119.950 0.086 0.000 2.942 473 F HA 0.236 4.763 4.527 -0.001 0.000 0.324 473 F C 1.932 177.749 175.800 0.028 0.000 1.265 473 F CA -0.375 57.640 58.000 0.026 0.000 1.255 473 F CB 0.320 39.311 39.000 -0.015 0.000 1.048 473 F HN 0.413 nan 8.300 nan 0.000 0.512 474 S N 0.527 116.295 115.700 0.113 0.000 2.370 474 S HA -0.239 4.231 4.470 -0.001 0.000 0.226 474 S C 2.458 177.107 174.600 0.082 0.000 1.033 474 S CA 1.869 60.126 58.200 0.095 0.000 1.011 474 S CB 0.008 63.239 63.200 0.052 0.000 0.852 474 S HN 0.565 nan 8.310 nan 0.000 0.457 475 K N 0.051 120.486 120.400 0.058 0.000 1.985 475 K HA -0.092 4.228 4.320 -0.001 0.000 0.210 475 K C 2.168 178.787 176.600 0.032 0.000 1.047 475 K CA 1.544 57.857 56.287 0.042 0.000 0.932 475 K CB -0.457 32.057 32.500 0.023 0.000 0.716 475 K HN 0.330 nan 8.250 nan 0.000 0.439 476 L N 1.112 122.335 121.223 -0.000 0.000 2.012 476 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 476 L C 1.860 178.669 176.870 -0.102 0.000 1.073 476 L CA 1.621 56.365 54.840 -0.160 0.000 0.748 476 L CB -0.507 41.375 42.059 -0.296 0.000 0.891 476 L HN 0.226 nan 8.230 nan 0.000 0.431 477 L N -0.719 120.535 121.223 0.051 0.000 2.395 477 L HA -0.030 4.310 4.340 -0.001 0.000 0.218 477 L C 1.488 178.549 176.870 0.318 0.000 1.130 477 L CA 1.176 56.152 54.840 0.226 0.000 0.826 477 L CB -1.370 40.832 42.059 0.238 0.000 0.941 477 L HN 0.395 nan 8.230 nan 0.000 0.451 478 N N -1.259 117.553 118.700 0.187 0.000 2.235 478 N HA -0.002 4.737 4.740 -0.001 0.000 0.209 478 N C -0.147 175.469 175.510 0.177 0.000 1.122 478 N CA -0.039 53.107 53.050 0.160 0.000 0.845 478 N CB 0.309 38.851 38.487 0.093 0.000 1.004 478 N HN 0.078 nan 8.380 nan 0.000 0.499 479 D N -0.166 120.361 120.400 0.213 0.000 2.313 479 D HA 0.155 4.794 4.640 -0.001 0.000 0.239 479 D C 0.557 177.027 176.300 0.283 0.000 1.142 479 D CA -0.098 54.017 54.000 0.193 0.000 0.847 479 D CB 0.734 41.619 40.800 0.142 0.000 1.082 479 D HN -0.021 nan 8.370 nan 0.000 0.480 480 N N 2.826 121.654 118.700 0.213 0.000 2.084 480 N HA -0.110 4.630 4.740 -0.001 0.000 0.190 480 N C 1.767 177.384 175.510 0.177 0.000 1.030 480 N CA 1.074 54.242 53.050 0.196 0.000 0.849 480 N CB 0.113 38.671 38.487 0.119 0.000 1.012 480 N HN 0.500 nan 8.380 nan 0.000 0.423 481 I N -0.278 120.381 120.570 0.148 0.000 2.179 481 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 481 I C 1.876 178.065 176.117 0.120 0.000 1.088 481 I CA 0.825 62.199 61.300 0.123 0.000 1.357 481 I CB -0.319 37.750 38.000 0.115 0.000 1.051 481 I HN 0.197 nan 8.210 nan 0.000 0.409 482 F N 1.614 121.564 119.950 -0.001 0.000 2.095 482 F HA -0.289 4.237 4.527 -0.001 0.000 0.298 482 F C 2.417 178.193 175.800 -0.041 0.000 1.104 482 F CA 1.993 59.948 58.000 -0.075 0.000 1.232 482 F CB -0.782 38.109 39.000 -0.181 0.000 0.987 482 F HN 0.102 nan 8.300 nan 0.000 0.475 483 H N -1.121 117.873 119.070 -0.126 0.000 2.326 483 H HA -0.147 4.409 4.556 -0.001 0.000 0.301 483 H C 2.288 177.541 175.328 -0.126 0.000 1.081 483 H CA 1.755 57.723 56.048 -0.133 0.000 1.334 483 H CB -0.078 29.722 29.762 0.063 0.000 1.385 483 H HN 0.168 nan 8.280 nan 0.000 0.504 484 M N 0.042 119.675 119.600 0.054 0.000 2.117 484 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 484 M C 2.368 178.658 176.300 -0.017 0.000 1.065 484 M CA 1.186 56.489 55.300 0.005 0.000 1.114 484 M CB -0.649 31.975 32.600 0.040 0.000 1.361 484 M HN 0.150 nan 8.290 nan 0.000 0.408 485 S N 0.929 116.609 115.700 -0.034 0.000 2.356 485 S HA -0.113 4.357 4.470 -0.001 0.000 0.223 485 S C 1.879 176.368 174.600 -0.185 0.000 1.032 485 S CA 1.043 59.194 58.200 -0.081 0.000 1.005 485 S CB -0.427 62.727 63.200 -0.077 0.000 0.867 485 S HN 0.363 nan 8.310 nan 0.000 0.449 486 L N 1.351 122.443 121.223 -0.219 0.000 2.056 486 L HA 0.041 4.380 4.340 -0.001 0.000 0.207 486 L C 2.066 178.947 176.870 0.018 0.000 1.078 486 L CA 1.378 56.135 54.840 -0.138 0.000 0.749 486 L CB -0.645 41.200 42.059 -0.356 0.000 0.901 486 L HN 0.241 nan 8.230 nan 0.000 0.433 487 L N -0.162 121.016 121.223 -0.075 0.000 2.017 487 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 487 L C 2.551 179.363 176.870 -0.097 0.000 1.073 487 L CA 2.057 56.742 54.840 -0.259 0.000 0.745 487 L CB -1.136 40.561 42.059 -0.603 0.000 0.894 487 L HN 0.299 nan 8.230 nan 0.000 0.432 488 A N -1.420 121.393 122.820 -0.011 0.000 1.892 488 A HA -0.318 4.002 4.320 -0.001 0.000 0.218 488 A C 2.522 180.235 177.584 0.214 0.000 1.188 488 A CA 2.001 54.145 52.037 0.178 0.000 0.631 488 A CB -1.650 17.578 19.000 0.380 0.000 0.822 488 A HN 0.646 nan 8.150 nan 0.000 0.447 489 C N -1.081 118.147 119.300 -0.121 0.000 2.429 489 C HA 0.087 4.547 4.460 -0.001 0.000 0.277 489 C C 3.260 178.026 174.990 -0.373 0.000 1.262 489 C CA 1.095 59.840 59.018 -0.454 0.000 1.733 489 C CB -1.319 25.831 27.740 -0.983 0.000 2.010 489 C HN 0.679 nan 8.230 nan 0.000 0.483 490 A N -0.325 122.424 122.820 -0.119 0.000 1.902 490 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 490 A C 1.964 179.575 177.584 0.045 0.000 1.181 490 A CA 1.399 53.500 52.037 0.107 0.000 0.623 490 A CB -0.581 18.526 19.000 0.178 0.000 0.818 490 A HN 0.494 nan 8.150 nan 0.000 0.443 491 L N -0.357 120.882 121.223 0.028 0.000 2.156 491 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 491 L C 2.333 179.318 176.870 0.193 0.000 1.095 491 L CA 2.173 57.057 54.840 0.073 0.000 0.770 491 L CB -1.051 41.055 42.059 0.079 0.000 0.914 491 L HN 0.577 nan 8.230 nan 0.000 0.439 492 E N -0.248 120.085 120.200 0.221 0.000 2.031 492 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 492 E C 2.290 179.010 176.600 0.201 0.000 0.994 492 E CA 1.847 58.427 56.400 0.301 0.000 0.800 492 E CB -0.418 29.542 29.700 0.434 0.000 0.752 492 E HN 0.241 nan 8.360 nan 0.000 0.447 493 V N -0.714 119.261 119.914 0.102 0.000 2.392 493 V HA -0.191 3.929 4.120 -0.001 0.000 0.249 493 V C 2.086 178.199 176.094 0.032 0.000 1.059 493 V CA 2.061 64.406 62.300 0.074 0.000 1.051 493 V CB -0.457 31.420 31.823 0.091 0.000 0.658 493 V HN 0.205 nan 8.190 nan 0.000 0.455 494 V N 0.091 120.038 119.914 0.056 0.000 2.323 494 V HA -0.155 3.964 4.120 -0.001 0.000 0.244 494 V C 2.761 178.882 176.094 0.045 0.000 1.041 494 V CA 2.332 64.655 62.300 0.039 0.000 1.025 494 V CB -0.589 31.260 31.823 0.044 0.000 0.656 494 V HN 0.449 nan 8.190 nan 0.000 0.451 495 M N 0.070 119.748 119.600 0.130 0.000 2.279 495 M HA -0.078 4.402 4.480 -0.001 0.000 0.264 495 M C 2.228 178.503 176.300 -0.041 0.000 1.062 495 M CA 1.981 57.392 55.300 0.186 0.000 1.099 495 M CB -1.514 31.298 32.600 0.353 0.000 1.394 495 M HN 0.407 nan 8.290 nan 0.000 0.426 496 A N -0.917 121.762 122.820 -0.235 0.000 2.021 496 A HA -0.025 4.295 4.320 -0.001 0.000 0.216 496 A C 2.286 179.206 177.584 -1.106 0.000 1.163 496 A CA 1.415 53.013 52.037 -0.731 0.000 0.676 496 A CB -0.799 17.766 19.000 -0.725 0.000 0.818 496 A HN 0.410 nan 8.150 nan 0.000 0.453 497 T N -0.809 113.423 114.554 -0.537 0.000 2.915 497 T HA -0.054 4.295 4.350 -0.001 0.000 0.269 497 T C -0.214 174.305 174.700 -0.302 0.000 1.071 497 T CA 0.977 62.860 62.100 -0.362 0.000 1.132 497 T CB -0.563 68.227 68.868 -0.130 0.000 0.878 497 T HN 0.544 nan 8.240 nan 0.000 0.479 498 Y N 1.312 121.625 120.300 0.021 0.000 3.001 498 Y HA -0.242 4.308 4.550 -0.001 0.000 0.199 498 Y C 1.629 177.549 175.900 0.034 0.000 1.320 498 Y CA -0.219 57.900 58.100 0.032 0.000 0.974 498 Y CB -3.012 35.452 38.460 0.007 0.000 1.291 498 Y HN 0.067 nan 8.280 nan 0.000 0.465 499 S N -0.103 115.667 115.700 0.118 0.000 2.469 499 S HA -0.437 4.033 4.470 -0.001 0.000 0.309 499 S C 2.106 176.756 174.600 0.083 0.000 1.209 499 S CA 2.540 60.786 58.200 0.078 0.000 1.281 499 S CB -0.248 62.990 63.200 0.063 0.000 1.265 499 S HN 0.759 nan 8.310 nan 0.000 0.452 500 R N 0.892 121.449 120.500 0.095 0.000 2.240 500 R HA 0.118 4.458 4.340 -0.001 0.000 0.203 500 R C -0.742 175.610 176.300 0.086 0.000 1.011 500 R CA 0.911 57.057 56.100 0.076 0.000 1.007 500 R CB 0.207 30.546 30.300 0.064 0.000 0.911 500 R HN 0.367 nan 8.270 nan 0.000 0.468 501 S N -0.633 115.148 115.700 0.135 0.000 2.711 501 S HA -0.111 4.358 4.470 -0.001 0.000 0.856 501 S C -0.650 173.969 174.600 0.031 0.000 0.760 501 S CA -0.126 58.161 58.200 0.145 0.000 1.585 501 S CB -0.898 62.374 63.200 0.120 0.000 1.138 501 S HN 0.289 nan 8.310 nan 0.000 0.365 502 T N 4.201 118.698 114.554 -0.096 0.000 2.792 502 T HA 0.380 4.730 4.350 -0.001 0.000 0.286 502 T C 0.862 175.429 174.700 -0.222 0.000 0.970 502 T CA 1.014 62.935 62.100 -0.297 0.000 1.187 502 T CB -0.143 68.254 68.868 -0.785 0.000 0.915 502 T HN 0.900 nan 8.240 nan 0.000 0.529 503 S N 3.425 119.045 115.700 -0.134 0.000 2.806 503 S HA 0.398 4.868 4.470 -0.001 0.000 0.315 503 S C 0.381 174.926 174.600 -0.092 0.000 1.127 503 S CA -1.081 57.063 58.200 -0.095 0.000 0.918 503 S CB 1.375 64.545 63.200 -0.050 0.000 1.240 503 S HN 0.595 nan 8.310 nan 0.000 0.552 504 Q N 1.494 121.253 119.800 -0.067 0.000 2.239 504 Q HA 0.214 4.553 4.340 -0.001 0.000 0.219 504 Q C 0.565 176.535 176.000 -0.050 0.000 0.901 504 Q CA 0.072 55.839 55.803 -0.060 0.000 0.949 504 Q CB -0.330 28.380 28.738 -0.046 0.000 1.038 504 Q HN 0.773 nan 8.270 nan 0.000 0.458 505 N N -2.591 116.079 118.700 -0.050 0.000 2.403 505 N HA -0.060 4.680 4.740 -0.001 0.000 0.321 505 N C -0.054 175.435 175.510 -0.034 0.000 0.721 505 N CA -0.192 52.835 53.050 -0.039 0.000 0.574 505 N CB -0.125 38.346 38.487 -0.027 0.000 2.381 505 N HN 0.007 nan 8.380 nan 0.000 1.152 506 L N 3.348 124.554 121.223 -0.029 0.000 2.517 506 L HA 0.061 4.400 4.340 -0.001 0.000 0.294 506 L C -0.237 176.625 176.870 -0.014 0.000 1.264 506 L CA 0.905 55.737 54.840 -0.013 0.000 0.839 506 L CB -0.109 41.947 42.059 -0.004 0.000 1.098 506 L HN 0.165 nan 8.230 nan 0.000 0.525 507 D N 0.999 121.407 120.400 0.013 0.000 2.425 507 D HA 0.162 4.801 4.640 -0.001 0.000 0.247 507 D C 0.692 177.021 176.300 0.048 0.000 1.147 507 D CA 0.618 54.637 54.000 0.030 0.000 0.879 507 D CB 0.465 41.308 40.800 0.071 0.000 1.179 507 D HN 0.581 nan 8.370 nan 0.000 0.456 508 S N 1.350 117.044 115.700 -0.010 0.000 3.858 508 S HA -0.145 4.324 4.470 -0.001 0.000 0.356 508 S C 1.132 175.693 174.600 -0.065 0.000 1.013 508 S CA 0.560 58.737 58.200 -0.039 0.000 1.083 508 S CB -1.352 62.010 63.200 0.270 0.000 0.883 508 S HN 0.755 nan 8.310 nan 0.000 0.475 509 G N 0.606 109.339 108.800 -0.111 0.000 3.141 509 G HA2 0.338 4.298 3.960 -0.001 0.000 0.218 509 G HA3 0.338 4.298 3.960 -0.001 0.000 0.218 509 G C 0.296 175.080 174.900 -0.194 0.000 1.170 509 G CA 0.533 45.553 45.100 -0.133 0.000 0.769 509 G HN 0.713 nan 8.290 nan 0.000 0.546 510 T N 0.705 115.126 114.554 -0.222 0.000 2.856 510 T HA 0.291 4.640 4.350 -0.001 0.000 0.292 510 T C -0.723 173.803 174.700 -0.289 0.000 0.980 510 T CA -0.505 61.435 62.100 -0.267 0.000 1.091 510 T CB 2.225 70.884 68.868 -0.348 0.000 0.936 510 T HN 0.045 nan 8.240 nan 0.000 0.503 511 D N 2.596 122.840 120.400 -0.260 0.000 2.325 511 D HA 0.146 4.786 4.640 -0.001 0.000 0.251 511 D C -0.088 176.104 176.300 -0.180 0.000 1.196 511 D CA -0.490 53.389 54.000 -0.201 0.000 0.866 511 D CB 0.327 41.039 40.800 -0.147 0.000 1.101 511 D HN 0.471 nan 8.370 nan 0.000 0.476 512 L N 3.268 124.405 121.223 -0.144 0.000 3.209 512 L HA 0.155 4.495 4.340 -0.001 0.000 0.279 512 L C 0.836 177.784 176.870 0.131 0.000 1.301 512 L CA -0.452 54.192 54.840 -0.326 0.000 1.004 512 L CB 0.102 41.572 42.059 -0.981 0.000 1.402 512 L HN 0.273 nan 8.230 nan 0.000 0.577 513 S N -1.288 114.562 115.700 0.251 0.000 2.652 513 S HA 0.369 4.839 4.470 -0.001 0.000 0.267 513 S C 0.092 174.932 174.600 0.400 0.000 1.201 513 S CA -0.606 57.817 58.200 0.371 0.000 0.996 513 S CB 0.652 64.069 63.200 0.363 0.000 1.054 513 S HN 0.049 nan 8.310 nan 0.000 0.561 514 F N 2.563 122.645 119.950 0.221 0.000 2.547 514 F HA 0.083 4.610 4.527 -0.001 0.000 0.386 514 F C -1.068 174.783 175.800 0.086 0.000 1.031 514 F CA -1.028 57.017 58.000 0.075 0.000 1.255 514 F CB 0.116 39.109 39.000 -0.011 0.000 0.947 514 F HN 0.445 nan 8.300 nan 0.000 0.574 515 P HA -0.059 nan 4.420 nan 0.000 0.257 515 P C 1.214 178.289 177.300 -0.374 0.000 1.325 515 P CA 0.189 62.828 63.100 -0.768 0.000 0.850 515 P CB -0.242 31.161 31.700 -0.494 0.000 1.324 516 W N 1.693 122.858 121.300 -0.226 0.000 2.283 516 W HA -0.301 4.358 4.660 -0.001 0.000 0.335 516 W C 1.950 178.408 176.519 -0.101 0.000 1.313 516 W CA 1.699 58.978 57.345 -0.110 0.000 1.263 516 W CB -1.193 28.261 29.460 -0.011 0.000 1.141 516 W HN -0.109 nan 8.180 nan 0.000 0.468 517 I N 0.076 120.612 120.570 -0.056 0.000 2.194 517 I HA -0.307 3.862 4.170 -0.001 0.000 0.246 517 I C 2.296 178.256 176.117 -0.261 0.000 1.093 517 I CA 1.667 62.876 61.300 -0.153 0.000 1.355 517 I CB -1.041 37.050 38.000 0.152 0.000 1.046 517 I HN -0.014 nan 8.210 nan 0.000 0.413 518 L N 0.575 121.584 121.223 -0.356 0.000 2.079 518 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 518 L C 2.241 178.953 176.870 -0.264 0.000 1.081 518 L CA 1.721 56.368 54.840 -0.321 0.000 0.752 518 L CB -1.193 40.563 42.059 -0.506 0.000 0.896 518 L HN 0.366 nan 8.230 nan 0.000 0.433 519 N N -0.828 117.674 118.700 -0.331 0.000 2.207 519 N HA -0.095 4.645 4.740 -0.001 0.000 0.182 519 N C 1.968 177.283 175.510 -0.324 0.000 1.020 519 N CA 1.538 54.414 53.050 -0.290 0.000 0.858 519 N CB -0.170 38.158 38.487 -0.265 0.000 0.991 519 N HN 0.383 nan 8.380 nan 0.000 0.427 520 V N 0.730 120.341 119.914 -0.505 0.000 2.515 520 V HA -0.066 4.054 4.120 -0.001 0.000 0.250 520 V C 1.735 177.685 176.094 -0.239 0.000 1.058 520 V CA 1.387 63.402 62.300 -0.474 0.000 1.064 520 V CB -0.526 30.801 31.823 -0.826 0.000 0.675 520 V HN 0.173 nan 8.190 nan 0.000 0.461 521 L N 0.287 121.404 121.223 -0.176 0.000 2.585 521 L HA 0.335 4.675 4.340 -0.001 0.000 0.226 521 L C 1.252 178.082 176.870 -0.067 0.000 1.113 521 L CA 0.771 55.562 54.840 -0.082 0.000 0.876 521 L CB -0.707 41.332 42.059 -0.033 0.000 1.072 521 L HN 0.566 nan 8.230 nan 0.000 0.468 522 N N 1.160 119.802 118.700 -0.098 0.000 2.756 522 N HA -0.205 4.535 4.740 -0.001 0.000 0.248 522 N C -0.632 174.858 175.510 -0.034 0.000 1.062 522 N CA 0.352 53.359 53.050 -0.071 0.000 0.696 522 N CB -1.224 37.233 38.487 -0.051 0.000 0.946 522 N HN 0.276 nan 8.380 nan 0.000 0.548 523 L N 0.434 121.639 121.223 -0.030 0.000 2.309 523 L HA 0.475 4.814 4.340 -0.001 0.000 0.282 523 L C 0.441 177.336 176.870 0.042 0.000 1.036 523 L CA -0.479 54.379 54.840 0.030 0.000 0.806 523 L CB 0.832 42.943 42.059 0.087 0.000 1.220 523 L HN 0.065 nan 8.230 nan 0.000 0.429 524 K N 3.423 123.874 120.400 0.085 0.000 2.451 524 K HA 0.131 4.450 4.320 -0.001 0.000 0.280 524 K C 1.044 177.748 176.600 0.174 0.000 1.020 524 K CA 0.537 56.890 56.287 0.110 0.000 1.008 524 K CB 1.136 33.718 32.500 0.137 0.000 0.917 524 K HN 0.886 nan 8.250 nan 0.000 0.478 525 A N 4.140 127.053 122.820 0.155 0.000 1.940 525 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 525 A C 1.747 179.556 177.584 0.376 0.000 1.176 525 A CA 1.425 53.600 52.037 0.231 0.000 0.631 525 A CB -0.415 18.690 19.000 0.176 0.000 0.814 525 A HN 0.816 nan 8.150 nan 0.000 0.446 526 F N 0.723 120.769 119.950 0.160 0.000 2.325 526 F HA -0.045 4.481 4.527 -0.000 0.000 0.299 526 F C 1.639 177.574 175.800 0.226 0.000 1.090 526 F CA 1.335 59.424 58.000 0.148 0.000 1.392 526 F CB -0.048 38.969 39.000 0.029 0.000 1.053 526 F HN 0.219 nan 8.300 nan 0.000 0.521 527 D N -0.304 120.216 120.400 0.201 0.000 2.103 527 D HA -0.200 4.440 4.640 -0.001 0.000 0.199 527 D C 2.136 178.508 176.300 0.120 0.000 0.978 527 D CA 1.230 55.303 54.000 0.121 0.000 0.829 527 D CB -0.797 40.092 40.800 0.148 0.000 0.981 527 D HN 0.303 nan 8.370 nan 0.000 0.464 528 F N 0.732 120.726 119.950 0.072 0.000 2.091 528 F HA -0.324 4.203 4.527 -0.001 0.000 0.299 528 F C 2.348 178.169 175.800 0.034 0.000 1.103 528 F CA 1.421 59.465 58.000 0.073 0.000 1.228 528 F CB -0.501 38.601 39.000 0.170 0.000 0.984 528 F HN -0.026 nan 8.300 nan 0.000 0.477 529 Y N 1.250 121.633 120.300 0.138 0.000 2.151 529 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 529 Y C 2.279 178.042 175.900 -0.228 0.000 1.166 529 Y CA 2.213 60.280 58.100 -0.055 0.000 1.163 529 Y CB -0.650 37.739 38.460 -0.117 0.000 0.974 529 Y HN 0.036 nan 8.280 nan 0.000 0.511 530 K N -0.857 119.494 120.400 -0.081 0.000 2.360 530 K HA -0.114 4.206 4.320 -0.001 0.000 0.201 530 K C 1.895 178.411 176.600 -0.140 0.000 1.046 530 K CA 1.086 57.302 56.287 -0.118 0.000 0.945 530 K CB -0.175 32.267 32.500 -0.096 0.000 0.750 530 K HN 0.309 nan 8.250 nan 0.000 0.464 531 V N 0.645 120.442 119.914 -0.195 0.000 3.471 531 V HA -0.005 4.114 4.120 -0.001 0.000 0.258 531 V C 1.471 177.452 176.094 -0.187 0.000 1.192 531 V CA 0.372 62.581 62.300 -0.152 0.000 1.116 531 V CB -0.083 31.640 31.823 -0.167 0.000 0.792 531 V HN 0.214 nan 8.190 nan 0.000 0.459 532 I N 0.631 120.997 120.570 -0.339 0.000 2.053 532 I HA -0.351 3.818 4.170 -0.001 0.000 0.236 532 I C 2.461 178.488 176.117 -0.151 0.000 1.038 532 I CA 2.558 63.671 61.300 -0.311 0.000 1.304 532 I CB -0.715 37.038 38.000 -0.412 0.000 1.023 532 I HN 0.460 nan 8.210 nan 0.000 0.395 533 E N 1.145 121.228 120.200 -0.195 0.000 2.086 533 E HA -0.295 4.055 4.350 -0.001 0.000 0.205 533 E C 2.155 178.729 176.600 -0.043 0.000 1.027 533 E CA 2.469 58.803 56.400 -0.110 0.000 0.830 533 E CB -0.097 29.534 29.700 -0.115 0.000 0.751 533 E HN 0.412 nan 8.360 nan 0.000 0.456 534 S N -0.539 115.142 115.700 -0.033 0.000 2.428 534 S HA -0.056 4.414 4.470 -0.001 0.000 0.230 534 S C 1.333 175.934 174.600 0.003 0.000 1.014 534 S CA 0.728 58.917 58.200 -0.018 0.000 0.957 534 S CB -0.363 62.827 63.200 -0.017 0.000 0.784 534 S HN 0.400 nan 8.310 nan 0.000 0.499 535 F N 2.423 122.307 119.950 -0.109 0.000 2.146 535 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 535 F C 1.766 177.512 175.800 -0.089 0.000 1.096 535 F CA 1.163 59.100 58.000 -0.105 0.000 1.275 535 F CB -0.253 38.660 39.000 -0.146 0.000 1.008 535 F HN 0.118 nan 8.300 nan 0.000 0.480 536 I N -0.084 120.595 120.570 0.181 0.000 2.252 536 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 536 I C 2.184 178.289 176.117 -0.020 0.000 1.102 536 I CA 1.345 62.698 61.300 0.089 0.000 1.385 536 I CB -0.510 37.523 38.000 0.056 0.000 1.064 536 I HN 0.055 nan 8.210 nan 0.000 0.414 537 K N 1.036 121.414 120.400 -0.036 0.000 2.097 537 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 537 K C 2.093 178.637 176.600 -0.094 0.000 1.049 537 K CA 1.421 57.675 56.287 -0.056 0.000 0.933 537 K CB -0.244 32.227 32.500 -0.050 0.000 0.717 537 K HN 0.300 nan 8.250 nan 0.000 0.442 538 A N 0.339 123.074 122.820 -0.142 0.000 2.067 538 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 538 A C 0.742 178.182 177.584 -0.239 0.000 1.156 538 A CA 0.747 52.665 52.037 -0.197 0.000 0.683 538 A CB 0.063 18.919 19.000 -0.239 0.000 0.808 538 A HN 0.109 nan 8.150 nan 0.000 0.455 539 E N 0.228 120.267 120.200 -0.269 0.000 2.267 539 E HA 0.462 4.812 4.350 -0.001 0.000 0.241 539 E C 1.043 177.577 176.600 -0.111 0.000 0.950 539 E CA -0.133 56.125 56.400 -0.236 0.000 0.776 539 E CB 0.122 29.593 29.700 -0.382 0.000 1.207 539 E HN 0.165 nan 8.360 nan 0.000 0.436 540 G N 3.673 112.420 108.800 -0.088 0.000 2.471 540 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.219 540 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.219 540 G C 1.011 175.889 174.900 -0.036 0.000 1.125 540 G CA 0.084 45.152 45.100 -0.053 0.000 0.775 540 G HN 0.411 nan 8.290 nan 0.000 0.548 541 N N 0.161 118.837 118.700 -0.040 0.000 2.370 541 N HA 0.086 4.825 4.740 -0.001 0.000 0.198 541 N C -0.167 175.338 175.510 -0.008 0.000 1.156 541 N CA -0.159 52.877 53.050 -0.023 0.000 0.839 541 N CB 0.449 38.921 38.487 -0.025 0.000 0.989 541 N HN 0.131 nan 8.380 nan 0.000 0.468 542 L N 1.886 123.109 121.223 -0.001 0.000 2.410 542 L HA 0.049 4.389 4.340 -0.001 0.000 0.273 542 L C 1.278 178.161 176.870 0.021 0.000 1.144 542 L CA 0.085 54.942 54.840 0.029 0.000 0.863 542 L CB 0.522 42.614 42.059 0.055 0.000 1.140 542 L HN 0.123 nan 8.230 nan 0.000 0.463 543 T N 1.039 115.606 114.554 0.022 0.000 2.813 543 T HA 0.139 4.489 4.350 -0.001 0.000 0.297 543 T C 1.260 175.970 174.700 0.018 0.000 1.036 543 T CA -0.420 61.688 62.100 0.014 0.000 1.044 543 T CB 0.748 69.620 68.868 0.007 0.000 0.993 543 T HN 0.558 nan 8.240 nan 0.000 0.535 544 R N 0.419 120.927 120.500 0.013 0.000 2.120 544 R HA -0.047 4.293 4.340 -0.001 0.000 0.234 544 R C 2.274 178.585 176.300 0.019 0.000 1.123 544 R CA 1.897 58.005 56.100 0.014 0.000 0.975 544 R CB -0.776 29.529 30.300 0.009 0.000 0.866 544 R HN 0.930 nan 8.270 nan 0.000 0.446 545 E N -1.103 119.106 120.200 0.016 0.000 2.152 545 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 545 E C 1.457 178.077 176.600 0.033 0.000 0.983 545 E CA 0.954 57.365 56.400 0.018 0.000 0.818 545 E CB 0.025 29.727 29.700 0.003 0.000 0.758 545 E HN 0.175 nan 8.360 nan 0.000 0.467 546 M N 0.647 120.265 119.600 0.030 0.000 2.200 546 M HA -0.003 4.477 4.480 -0.001 0.000 0.265 546 M C 1.855 178.207 176.300 0.086 0.000 1.066 546 M CA 1.053 56.389 55.300 0.059 0.000 1.127 546 M CB -0.269 32.360 32.600 0.048 0.000 1.379 546 M HN 0.141 nan 8.290 nan 0.000 0.420 547 I N -0.396 120.207 120.570 0.056 0.000 2.286 547 I HA -0.325 3.844 4.170 -0.001 0.000 0.248 547 I C 2.022 178.155 176.117 0.026 0.000 1.115 547 I CA 1.108 62.431 61.300 0.039 0.000 1.392 547 I CB -0.365 37.650 38.000 0.026 0.000 1.065 547 I HN 0.224 nan 8.210 nan 0.000 0.418 548 K N -0.506 119.916 120.400 0.037 0.000 2.288 548 K HA -0.202 4.118 4.320 -0.001 0.000 0.201 548 K C 1.979 178.607 176.600 0.047 0.000 1.048 548 K CA 1.028 57.333 56.287 0.029 0.000 0.956 548 K CB -0.290 32.227 32.500 0.029 0.000 0.746 548 K HN 0.383 nan 8.250 nan 0.000 0.461 549 H N 1.638 120.690 119.070 -0.030 0.000 2.307 549 H HA 0.021 4.577 4.556 -0.001 0.000 0.303 549 H C 1.922 177.207 175.328 -0.072 0.000 1.073 549 H CA 1.424 57.449 56.048 -0.039 0.000 1.338 549 H CB -0.301 29.439 29.762 -0.037 0.000 1.389 549 H HN -0.023 nan 8.280 nan 0.000 0.503 550 L N 0.180 121.314 121.223 -0.148 0.000 2.079 550 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 550 L C 2.341 179.083 176.870 -0.214 0.000 1.081 550 L CA 1.680 56.375 54.840 -0.242 0.000 0.752 550 L CB -0.416 41.556 42.059 -0.146 0.000 0.896 550 L HN 0.440 nan 8.230 nan 0.000 0.433 551 E N -0.618 119.507 120.200 -0.124 0.000 2.208 551 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 551 E C 2.293 178.857 176.600 -0.060 0.000 0.988 551 E CA 0.252 56.605 56.400 -0.079 0.000 0.828 551 E CB 0.053 29.731 29.700 -0.037 0.000 0.763 551 E HN 0.222 nan 8.360 nan 0.000 0.478 552 R N 0.712 121.153 120.500 -0.100 0.000 2.073 552 R HA -0.067 4.273 4.340 -0.001 0.000 0.229 552 R C 2.205 178.424 176.300 -0.136 0.000 1.120 552 R CA 0.951 57.009 56.100 -0.069 0.000 0.967 552 R CB -0.913 29.353 30.300 -0.057 0.000 0.862 552 R HN 0.264 nan 8.270 nan 0.000 0.436 553 C N 0.405 119.467 119.300 -0.396 0.000 2.413 553 C HA -0.070 4.390 4.460 -0.001 0.000 0.277 553 C C 2.545 177.354 174.990 -0.302 0.000 1.265 553 C CA 0.644 59.238 59.018 -0.707 0.000 1.752 553 C CB -0.808 26.144 27.740 -1.313 0.000 1.998 553 C HN 0.558 nan 8.230 nan 0.000 0.489 554 E N -0.304 119.817 120.200 -0.132 0.000 2.038 554 E HA -0.250 4.100 4.350 -0.001 0.000 0.195 554 E C 2.194 178.920 176.600 0.210 0.000 1.000 554 E CA 1.179 57.635 56.400 0.095 0.000 0.803 554 E CB -0.343 29.343 29.700 -0.024 0.000 0.750 554 E HN 0.737 nan 8.360 nan 0.000 0.448 555 H N 0.773 119.878 119.070 0.057 0.000 2.319 555 H HA -0.117 4.438 4.556 -0.001 0.000 0.299 555 H C 2.123 177.497 175.328 0.076 0.000 1.092 555 H CA 1.764 57.854 56.048 0.070 0.000 1.302 555 H CB 0.232 30.013 29.762 0.032 0.000 1.373 555 H HN 0.089 nan 8.280 nan 0.000 0.497 556 R N 0.042 120.602 120.500 0.101 0.000 2.073 556 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 556 R C 2.651 179.004 176.300 0.089 0.000 1.134 556 R CA 1.385 57.537 56.100 0.087 0.000 0.952 556 R CB -0.466 29.918 30.300 0.139 0.000 0.850 556 R HN 0.353 nan 8.270 nan 0.000 0.433 557 I N 1.131 121.795 120.570 0.157 0.000 2.361 557 I HA -0.267 3.903 4.170 -0.001 0.000 0.251 557 I C 2.822 178.995 176.117 0.094 0.000 1.133 557 I CA 0.941 62.363 61.300 0.203 0.000 1.413 557 I CB -0.251 37.956 38.000 0.346 0.000 1.073 557 I HN 0.194 nan 8.210 nan 0.000 0.424 558 M N 1.038 120.662 119.600 0.041 0.000 2.065 558 M HA -0.238 4.242 4.480 -0.001 0.000 0.259 558 M C 2.067 178.310 176.300 -0.095 0.000 1.071 558 M CA 2.042 57.312 55.300 -0.051 0.000 1.109 558 M CB -0.581 31.976 32.600 -0.072 0.000 1.313 558 M HN 0.255 nan 8.290 nan 0.000 0.408 559 E N -0.069 120.042 120.200 -0.149 0.000 2.338 559 E HA -0.122 4.228 4.350 -0.001 0.000 0.197 559 E C 1.808 178.377 176.600 -0.051 0.000 1.007 559 E CA 1.389 57.719 56.400 -0.117 0.000 0.849 559 E CB -0.251 29.361 29.700 -0.146 0.000 0.774 559 E HN 0.659 nan 8.360 nan 0.000 0.506 560 S N 0.226 115.913 115.700 -0.021 0.000 2.562 560 S HA 0.058 4.528 4.470 -0.001 0.000 0.221 560 S C 1.845 176.430 174.600 -0.026 0.000 0.975 560 S CA -0.034 58.164 58.200 -0.002 0.000 0.918 560 S CB 0.004 63.227 63.200 0.038 0.000 0.772 560 S HN 0.159 nan 8.310 nan 0.000 0.531 561 L N 0.467 121.658 121.223 -0.053 0.000 2.145 561 L HA 0.464 4.803 4.340 -0.001 0.000 0.201 561 L C 1.328 178.141 176.870 -0.095 0.000 1.075 561 L CA 0.896 55.676 54.840 -0.101 0.000 0.773 561 L CB -0.510 41.454 42.059 -0.158 0.000 0.936 561 L HN 0.541 nan 8.230 nan 0.000 0.451 562 A N 0.000 122.772 122.820 -0.080 0.000 2.254 562 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 562 A CA 0.000 51.998 52.037 -0.066 0.000 0.836 562 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 562 A HN 0.000 nan 8.150 nan 0.000 0.486