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 1qb0_1_A DATA FIRST_RESID 374 DATA SEQUENCE DHRELIGDYS KAFLLQTVDG KHQDLKYISP ETMVALLTGK FSNIVDKFVI DATA SEQUENCE VDCRYPYEYE GGHIKTAVNL PLERDAESFL LKSPIAPCSL DKRVILIFHC DATA SEQUENCE EFSSERGPRM CRFIRERDRA VNDYPSLYYP EMYILKGGYK EFFPQHPNFC DATA SEQUENCE EPQDYRPMNH EAFKDELKTF RLKTRSWA 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 374 D HA 0.000 nan 4.640 nan 0.000 0.175 374 D C 0.000 176.348 176.300 0.080 0.000 2.045 374 D CA 0.000 53.964 54.000 -0.059 0.000 0.868 374 D CB 0.000 40.816 40.800 0.026 0.000 0.688 375 H N 1.061 120.170 119.070 0.065 0.000 2.533 375 H HA 0.324 4.888 4.556 0.013 0.000 0.271 375 H C 0.502 175.868 175.328 0.063 0.000 1.000 375 H CA -0.040 56.041 56.048 0.055 0.000 1.149 375 H CB 0.559 30.346 29.762 0.042 0.000 1.375 375 H HN -0.135 nan 8.280 nan 0.000 0.582 376 R N 1.041 121.644 120.500 0.173 0.000 2.893 376 R HA 0.139 4.487 4.340 0.013 0.000 0.245 376 R C 0.343 176.750 176.300 0.178 0.000 1.192 376 R CA -0.945 55.247 56.100 0.153 0.000 1.077 376 R CB 0.961 31.337 30.300 0.125 0.000 1.253 376 R HN 0.229 nan 8.270 nan 0.000 0.505 377 E N 1.329 121.644 120.200 0.192 0.000 2.376 377 E HA 0.088 4.445 4.350 0.013 0.000 0.254 377 E C -0.368 176.409 176.600 0.296 0.000 1.213 377 E CA -0.246 56.277 56.400 0.205 0.000 0.945 377 E CB 0.460 30.276 29.700 0.194 0.000 1.057 377 E HN 0.307 nan 8.360 nan 0.000 0.479 378 L N 0.627 121.984 121.223 0.223 0.000 2.475 378 L HA 0.261 4.609 4.340 0.013 0.000 0.253 378 L C 1.146 178.029 176.870 0.022 0.000 1.198 378 L CA -0.762 54.160 54.840 0.136 0.000 0.814 378 L CB 0.056 42.215 42.059 0.165 0.000 1.134 378 L HN 0.571 nan 8.230 nan 0.000 0.478 379 I N -1.591 118.733 120.570 -0.410 0.000 3.269 379 I HA 0.189 4.366 4.170 0.013 0.000 0.287 379 I C 1.524 177.410 176.117 -0.386 0.000 1.152 379 I CA -0.056 60.817 61.300 -0.712 0.000 1.263 379 I CB 0.239 37.734 38.000 -0.842 0.000 1.439 379 I HN 0.660 nan 8.210 nan 0.000 0.637 380 G N 1.565 110.132 108.800 -0.388 0.000 2.485 380 G HA2 -0.289 3.678 3.960 0.013 0.000 0.221 380 G HA3 -0.289 3.678 3.960 0.013 0.000 0.221 380 G C 0.873 175.217 174.900 -0.926 0.000 1.115 380 G CA 1.149 45.977 45.100 -0.455 0.000 0.751 380 G HN 0.962 nan 8.290 nan 0.000 0.567 381 D N -1.641 118.299 120.400 -0.767 0.000 2.368 381 D HA 0.040 4.688 4.640 0.013 0.000 0.218 381 D C 0.259 176.162 176.300 -0.661 0.000 1.112 381 D CA -1.061 52.483 54.000 -0.760 0.000 0.834 381 D CB -0.565 39.975 40.800 -0.433 0.000 0.953 381 D HN 0.383 nan 8.370 nan 0.000 0.505 382 Y N 0.257 120.455 120.300 -0.169 0.000 3.721 382 Y HA -0.304 4.254 4.550 0.013 0.000 0.218 382 Y C 1.834 177.664 175.900 -0.117 0.000 1.188 382 Y CA 0.284 58.306 58.100 -0.129 0.000 1.607 382 Y CB -2.978 35.416 38.460 -0.109 0.000 1.496 382 Y HN 0.288 nan 8.280 nan 0.000 0.626 383 S N -0.736 114.911 115.700 -0.089 0.000 2.421 383 S HA 0.167 4.645 4.470 0.013 0.000 0.224 383 S C 0.715 175.281 174.600 -0.057 0.000 1.035 383 S CA 0.863 59.017 58.200 -0.077 0.000 0.953 383 S CB 0.620 63.747 63.200 -0.120 0.000 0.810 383 S HN 0.667 nan 8.310 nan 0.000 0.497 384 K N -0.823 119.529 120.400 -0.080 0.000 2.680 384 K HA 0.705 5.032 4.320 0.013 0.000 0.295 384 K C -1.215 175.333 176.600 -0.086 0.000 1.052 384 K CA -0.807 55.444 56.287 -0.059 0.000 0.863 384 K CB 0.720 33.182 32.500 -0.064 0.000 1.549 384 K HN 0.090 nan 8.250 nan 0.000 0.391 385 A N 0.702 123.501 122.820 -0.036 0.000 2.366 385 A HA 0.506 4.834 4.320 0.013 0.000 0.249 385 A C -0.669 176.891 177.584 -0.041 0.000 1.084 385 A CA -0.430 51.613 52.037 0.009 0.000 0.794 385 A CB -0.379 18.660 19.000 0.065 0.000 1.034 385 A HN 0.435 nan 8.150 nan 0.000 0.491 386 F N 0.518 120.487 119.950 0.032 0.000 2.563 386 F HA 0.106 4.641 4.527 0.013 0.000 0.363 386 F C 1.357 177.193 175.800 0.061 0.000 1.123 386 F CA 0.387 58.423 58.000 0.061 0.000 1.307 386 F CB 0.685 39.744 39.000 0.099 0.000 1.115 386 F HN 0.555 nan 8.300 nan 0.000 0.592 387 L N 3.771 125.114 121.223 0.200 0.000 2.131 387 L HA 0.135 4.483 4.340 0.013 0.000 0.206 387 L C 0.206 177.042 176.870 -0.057 0.000 1.087 387 L CA 1.455 56.308 54.840 0.022 0.000 0.767 387 L CB -0.140 41.857 42.059 -0.104 0.000 0.917 387 L HN 0.362 nan 8.230 nan 0.000 0.441 388 L N -0.201 121.004 121.223 -0.029 0.000 2.375 388 L HA 0.335 4.683 4.340 0.013 0.000 0.268 388 L C 0.163 177.000 176.870 -0.055 0.000 1.058 388 L CA -0.722 53.978 54.840 -0.234 0.000 0.803 388 L CB 0.884 42.594 42.059 -0.583 0.000 1.212 388 L HN 0.025 nan 8.230 nan 0.000 0.451 389 Q N 0.814 120.581 119.800 -0.055 0.000 2.364 389 Q HA 0.243 4.591 4.340 0.013 0.000 0.267 389 Q C -0.352 175.639 176.000 -0.015 0.000 0.999 389 Q CA 0.016 55.817 55.803 -0.005 0.000 0.886 389 Q CB 1.125 29.869 28.738 0.008 0.000 1.243 389 Q HN 0.697 nan 8.270 nan 0.000 0.415 390 T N -1.913 112.656 114.554 0.025 0.000 2.930 390 T HA 0.742 5.100 4.350 0.013 0.000 0.290 390 T C -0.228 174.505 174.700 0.055 0.000 1.052 390 T CA -0.944 61.189 62.100 0.055 0.000 1.017 390 T CB 1.358 70.272 68.868 0.077 0.000 1.137 390 T HN 0.429 nan 8.240 nan 0.000 0.511 391 V N -1.748 118.215 119.914 0.082 0.000 3.046 391 V HA 0.707 4.834 4.120 0.013 0.000 0.316 391 V C -0.573 175.532 176.094 0.018 0.000 1.104 391 V CA -1.227 61.098 62.300 0.042 0.000 1.006 391 V CB 1.522 33.365 31.823 0.033 0.000 1.058 391 V HN 0.969 nan 8.190 nan 0.000 0.440 392 D N 0.964 121.341 120.400 -0.040 0.000 2.424 392 D HA 0.546 5.193 4.640 0.013 0.000 0.244 392 D C 0.260 176.377 176.300 -0.305 0.000 1.134 392 D CA 1.441 55.378 54.000 -0.105 0.000 0.881 392 D CB 1.108 41.861 40.800 -0.079 0.000 1.191 392 D HN 1.146 nan 8.370 nan 0.000 0.445 393 G N 1.852 110.325 108.800 -0.545 0.000 2.733 393 G HA2 0.322 4.290 3.960 0.013 0.000 0.288 393 G HA3 0.322 4.290 3.960 0.013 0.000 0.288 393 G C 0.431 175.008 174.900 -0.538 0.000 1.373 393 G CA -0.319 44.081 45.100 -1.167 0.000 0.895 393 G HN 0.502 nan 8.290 nan 0.000 0.479 394 K N -1.021 119.180 120.400 -0.331 0.000 2.063 394 K HA -0.110 4.217 4.320 0.013 0.000 0.208 394 K C 0.294 176.851 176.600 -0.071 0.000 1.048 394 K CA 1.283 57.498 56.287 -0.120 0.000 0.928 394 K CB -0.289 32.157 32.500 -0.090 0.000 0.713 394 K HN 0.430 nan 8.250 nan 0.000 0.442 395 H N 1.581 120.768 119.070 0.195 0.000 2.911 395 H HA 0.151 4.714 4.556 0.013 0.000 0.273 395 H C 0.291 175.736 175.328 0.195 0.000 1.157 395 H CA -0.243 55.920 56.048 0.192 0.000 1.402 395 H CB 1.192 31.088 29.762 0.223 0.000 1.463 395 H HN 0.282 nan 8.280 nan 0.000 0.475 396 Q N 1.844 121.739 119.800 0.158 0.000 2.291 396 Q HA -0.140 4.208 4.340 0.013 0.000 0.206 396 Q C 0.832 176.904 176.000 0.121 0.000 0.976 396 Q CA 1.266 57.134 55.803 0.109 0.000 0.875 396 Q CB 0.256 29.023 28.738 0.049 0.000 0.927 396 Q HN 0.771 nan 8.270 nan 0.000 0.450 397 D N -0.474 120.007 120.400 0.136 0.000 2.339 397 D HA 0.019 4.666 4.640 0.013 0.000 0.217 397 D C 0.552 176.905 176.300 0.089 0.000 1.050 397 D CA 0.123 54.183 54.000 0.100 0.000 0.856 397 D CB 0.126 40.981 40.800 0.092 0.000 0.922 397 D HN 0.145 nan 8.370 nan 0.000 0.518 398 L N -0.058 121.249 121.223 0.140 0.000 2.332 398 L HA 0.406 4.754 4.340 0.013 0.000 0.269 398 L C 0.410 177.304 176.870 0.040 0.000 1.016 398 L CA -1.058 53.802 54.840 0.034 0.000 0.809 398 L CB 1.605 43.639 42.059 -0.042 0.000 1.280 398 L HN -0.311 nan 8.230 nan 0.000 0.447 399 K N 1.644 121.978 120.400 -0.110 0.000 2.265 399 K HA 0.433 4.761 4.320 0.013 0.000 0.267 399 K C -1.379 175.265 176.600 0.074 0.000 0.994 399 K CA -0.426 55.837 56.287 -0.041 0.000 0.860 399 K CB 1.517 33.817 32.500 -0.333 0.000 1.099 399 K HN 0.267 nan 8.250 nan 0.000 0.448 400 Y N 2.156 122.526 120.300 0.117 0.000 2.446 400 Y HA 0.474 5.031 4.550 0.012 0.000 0.338 400 Y C 0.772 176.727 175.900 0.091 0.000 1.055 400 Y CA -1.054 57.126 58.100 0.132 0.000 1.101 400 Y CB 1.321 39.835 38.460 0.090 0.000 1.221 400 Y HN 0.439 nan 8.280 nan 0.000 0.460 401 I N -0.778 119.903 120.570 0.184 0.000 2.797 401 I HA 0.812 4.990 4.170 0.013 0.000 0.307 401 I C -0.179 175.979 176.117 0.069 0.000 1.033 401 I CA -1.010 60.309 61.300 0.032 0.000 1.071 401 I CB 2.160 40.059 38.000 -0.169 0.000 1.255 401 I HN 0.534 nan 8.210 nan 0.000 0.445 402 S N 2.074 117.793 115.700 0.032 0.000 2.669 402 S HA 0.517 4.995 4.470 0.013 0.000 0.270 402 S C -1.998 172.641 174.600 0.066 0.000 1.225 402 S CA -1.115 57.117 58.200 0.053 0.000 0.991 402 S CB 1.172 64.391 63.200 0.030 0.000 0.987 402 S HN 0.578 nan 8.310 nan 0.000 0.552 403 P HA -0.114 nan 4.420 nan 0.000 0.216 403 P C 1.374 178.708 177.300 0.057 0.000 1.150 403 P CA 1.328 64.565 63.100 0.228 0.000 0.837 403 P CB 0.053 31.851 31.700 0.164 0.000 0.786 404 E N -1.138 119.079 120.200 0.029 0.000 2.106 404 E HA -0.137 4.221 4.350 0.013 0.000 0.192 404 E C 1.442 177.982 176.600 -0.099 0.000 0.984 404 E CA 1.380 57.747 56.400 -0.055 0.000 0.806 404 E CB -0.346 29.354 29.700 0.001 0.000 0.750 404 E HN 0.114 nan 8.360 nan 0.000 0.458 405 T N 0.696 115.217 114.554 -0.056 0.000 2.904 405 T HA -0.140 4.218 4.350 0.013 0.000 0.267 405 T C 1.619 176.247 174.700 -0.121 0.000 1.059 405 T CA 1.262 63.323 62.100 -0.065 0.000 1.137 405 T CB -0.153 68.656 68.868 -0.098 0.000 0.879 405 T HN 0.177 nan 8.240 nan 0.000 0.467 406 M N 1.062 120.589 119.600 -0.122 0.000 2.132 406 M HA 0.005 4.492 4.480 0.013 0.000 0.263 406 M C 2.026 178.203 176.300 -0.205 0.000 1.065 406 M CA 1.318 56.519 55.300 -0.165 0.000 1.122 406 M CB -0.511 32.024 32.600 -0.110 0.000 1.365 406 M HN 0.022 nan 8.290 nan 0.000 0.411 407 V N 0.450 120.194 119.914 -0.283 0.000 2.515 407 V HA -0.199 3.929 4.120 0.013 0.000 0.250 407 V C 2.535 178.460 176.094 -0.281 0.000 1.058 407 V CA 1.627 63.620 62.300 -0.512 0.000 1.064 407 V CB -1.474 29.777 31.823 -0.953 0.000 0.675 407 V HN 0.638 nan 8.190 nan 0.000 0.461 408 A N -0.307 122.411 122.820 -0.170 0.000 1.933 408 A HA -0.137 4.191 4.320 0.013 0.000 0.218 408 A C 2.191 179.768 177.584 -0.012 0.000 1.175 408 A CA 1.605 53.597 52.037 -0.075 0.000 0.628 408 A CB -0.420 18.613 19.000 0.055 0.000 0.814 408 A HN 0.505 nan 8.150 nan 0.000 0.444 409 L N -0.883 120.286 121.223 -0.090 0.000 2.027 409 L HA -0.133 4.215 4.340 0.013 0.000 0.206 409 L C 2.447 179.195 176.870 -0.204 0.000 1.074 409 L CA 1.013 55.658 54.840 -0.325 0.000 0.745 409 L CB -0.473 40.994 42.059 -0.987 0.000 0.898 409 L HN 0.341 nan 8.230 nan 0.000 0.433 410 L N -0.447 120.742 121.223 -0.057 0.000 2.275 410 L HA -0.144 4.204 4.340 0.013 0.000 0.215 410 L C 2.355 179.394 176.870 0.282 0.000 1.119 410 L CA 1.484 56.494 54.840 0.282 0.000 0.790 410 L CB -0.626 41.621 42.059 0.313 0.000 0.919 410 L HN 0.445 nan 8.230 nan 0.000 0.443 411 T N -4.208 110.441 114.554 0.159 0.000 3.107 411 T HA 0.250 4.608 4.350 0.013 0.000 0.249 411 T C 1.380 176.135 174.700 0.093 0.000 1.096 411 T CA 0.337 62.529 62.100 0.152 0.000 1.012 411 T CB 0.460 69.393 68.868 0.108 0.000 0.977 411 T HN 0.406 nan 8.240 nan 0.000 0.527 412 G N 2.073 110.935 108.800 0.103 0.000 2.143 412 G HA2 -0.336 3.631 3.960 0.013 0.000 0.248 412 G HA3 -0.336 3.631 3.960 0.013 0.000 0.248 412 G C 0.643 175.530 174.900 -0.021 0.000 0.991 412 G CA 0.530 45.682 45.100 0.086 0.000 0.689 412 G HN 0.619 nan 8.290 nan 0.000 0.522 413 K N -0.692 119.620 120.400 -0.146 0.000 2.211 413 K HA 0.053 4.381 4.320 0.013 0.000 0.204 413 K C 0.988 177.248 176.600 -0.566 0.000 1.047 413 K CA 1.389 57.423 56.287 -0.421 0.000 0.935 413 K CB -0.163 31.950 32.500 -0.645 0.000 0.728 413 K HN 0.423 nan 8.250 nan 0.000 0.452 414 F N 0.229 120.170 119.950 -0.015 0.000 2.772 414 F HA 0.150 4.685 4.527 0.013 0.000 0.302 414 F C 1.515 177.331 175.800 0.028 0.000 1.136 414 F CA -0.338 57.660 58.000 -0.003 0.000 1.322 414 F CB 0.584 39.569 39.000 -0.025 0.000 0.967 414 F HN -0.008 nan 8.300 nan 0.000 0.513 415 S N -0.876 114.904 115.700 0.133 0.000 2.442 415 S HA -0.246 4.232 4.470 0.013 0.000 0.236 415 S C 1.887 176.552 174.600 0.107 0.000 1.007 415 S CA 1.626 59.904 58.200 0.130 0.000 0.965 415 S CB -0.446 62.810 63.200 0.094 0.000 0.773 415 S HN 0.442 nan 8.310 nan 0.000 0.504 416 N N 1.026 119.780 118.700 0.089 0.000 2.396 416 N HA 0.155 4.902 4.740 0.013 0.000 0.180 416 N C 1.298 176.858 175.510 0.085 0.000 1.028 416 N CA 1.229 54.322 53.050 0.073 0.000 0.893 416 N CB -0.206 38.314 38.487 0.056 0.000 0.967 416 N HN 0.596 nan 8.380 nan 0.000 0.440 417 I N -1.395 119.245 120.570 0.117 0.000 3.718 417 I HA 0.102 4.279 4.170 0.013 0.000 0.297 417 I C -0.202 175.980 176.117 0.108 0.000 1.220 417 I CA 0.066 61.428 61.300 0.105 0.000 1.381 417 I CB 0.659 38.728 38.000 0.115 0.000 1.238 417 I HN -0.195 nan 8.210 nan 0.000 0.448 418 V N 2.263 122.267 119.914 0.150 0.000 2.368 418 V HA 0.016 4.144 4.120 0.013 0.000 0.266 418 V C 0.548 176.746 176.094 0.173 0.000 1.045 418 V CA 0.205 62.601 62.300 0.160 0.000 0.899 418 V CB 1.114 33.052 31.823 0.190 0.000 1.006 418 V HN 0.208 nan 8.190 nan 0.000 0.470 419 D N 4.005 124.486 120.400 0.135 0.000 2.162 419 D HA 0.047 4.694 4.640 0.013 0.000 0.205 419 D C 0.641 177.010 176.300 0.116 0.000 0.964 419 D CA 1.290 55.355 54.000 0.108 0.000 0.847 419 D CB 0.431 41.275 40.800 0.072 0.000 0.988 419 D HN 0.556 nan 8.370 nan 0.000 0.480 420 K N -0.935 119.548 120.400 0.138 0.000 2.502 420 K HA 0.420 4.748 4.320 0.013 0.000 0.257 420 K C -1.379 175.344 176.600 0.205 0.000 0.938 420 K CA -0.917 55.429 56.287 0.097 0.000 0.819 420 K CB 2.491 35.024 32.500 0.055 0.000 1.333 420 K HN 0.023 nan 8.250 nan 0.000 0.434 421 F N -1.456 118.532 119.950 0.063 0.000 2.581 421 F HA 0.653 5.188 4.527 0.013 0.000 0.311 421 F C -1.303 174.513 175.800 0.027 0.000 1.113 421 F CA -1.200 56.830 58.000 0.051 0.000 0.935 421 F CB 1.039 40.067 39.000 0.047 0.000 1.232 421 F HN 0.084 nan 8.300 nan 0.000 0.445 422 V N 4.590 124.551 119.914 0.077 0.000 2.448 422 V HA 0.442 4.570 4.120 0.013 0.000 0.295 422 V C -0.044 176.035 176.094 -0.026 0.000 1.025 422 V CA -0.752 61.522 62.300 -0.043 0.000 0.859 422 V CB 1.746 33.532 31.823 -0.063 0.000 0.988 422 V HN 0.750 nan 8.190 nan 0.000 0.431 423 I N 5.003 125.560 120.570 -0.021 0.000 2.304 423 I HA 0.325 4.503 4.170 0.013 0.000 0.291 423 I C -0.348 175.660 176.117 -0.183 0.000 1.018 423 I CA -0.546 60.741 61.300 -0.021 0.000 1.260 423 I CB 1.607 39.665 38.000 0.097 0.000 1.390 423 I HN 0.270 nan 8.210 nan 0.000 0.475 424 V N 5.602 125.305 119.914 -0.352 0.000 2.318 424 V HA 0.127 4.255 4.120 0.013 0.000 0.271 424 V C 0.056 175.895 176.094 -0.425 0.000 1.030 424 V CA -0.433 61.599 62.300 -0.445 0.000 0.844 424 V CB 1.133 32.523 31.823 -0.721 0.000 1.015 424 V HN 0.619 nan 8.190 nan 0.000 0.460 425 D N 4.051 124.190 120.400 -0.434 0.000 2.339 425 D HA 0.147 4.795 4.640 0.013 0.000 0.241 425 D C 0.567 176.625 176.300 -0.404 0.000 1.183 425 D CA -0.290 53.344 54.000 -0.609 0.000 0.859 425 D CB 1.346 41.989 40.800 -0.262 0.000 1.067 425 D HN 0.580 nan 8.370 nan 0.000 0.484 426 C N 4.691 123.791 119.300 -0.333 0.000 2.625 426 C HA 0.251 4.719 4.460 0.013 0.000 0.285 426 C C 1.276 176.143 174.990 -0.205 0.000 1.279 426 C CA -0.538 58.376 59.018 -0.173 0.000 1.698 426 C CB -1.415 26.300 27.740 -0.042 0.000 1.821 426 C HN 0.419 nan 8.230 nan 0.000 0.600 427 R N 0.053 120.375 120.500 -0.297 0.000 2.652 427 R HA 0.336 4.684 4.340 0.013 0.000 0.271 427 R C -0.520 175.509 176.300 -0.450 0.000 1.129 427 R CA -0.311 55.531 56.100 -0.430 0.000 1.200 427 R CB 0.315 30.386 30.300 -0.381 0.000 1.146 427 R HN 0.249 nan 8.270 nan 0.000 0.581 428 Y N 0.476 120.398 120.300 -0.631 0.000 2.379 428 Y HA 0.103 4.659 4.550 0.011 0.000 0.337 428 Y C -1.373 174.111 175.900 -0.693 0.000 1.238 428 Y CA -2.597 54.935 58.100 -0.946 0.000 1.405 428 Y CB -0.333 37.573 38.460 -0.922 0.000 1.310 428 Y HN 0.460 nan 8.280 nan 0.000 0.569 429 P HA -0.238 nan 4.420 nan 0.000 0.216 429 P C 1.254 178.513 177.300 -0.068 0.000 1.154 429 P CA 2.194 65.211 63.100 -0.139 0.000 0.865 429 P CB -0.221 31.465 31.700 -0.022 0.000 0.789 430 Y N -0.286 119.982 120.300 -0.053 0.000 2.352 430 Y HA -0.060 4.497 4.550 0.012 0.000 0.292 430 Y C 1.856 177.592 175.900 -0.274 0.000 1.136 430 Y CA 0.858 58.871 58.100 -0.145 0.000 1.227 430 Y CB -1.669 36.700 38.460 -0.152 0.000 0.991 430 Y HN 0.018 nan 8.280 nan 0.000 0.545 431 E N -0.146 119.567 120.200 -0.811 0.000 2.047 431 E HA -0.208 4.149 4.350 0.013 0.000 0.191 431 E C 1.854 178.261 176.600 -0.321 0.000 0.987 431 E CA 1.379 57.434 56.400 -0.575 0.000 0.799 431 E CB -0.486 28.844 29.700 -0.617 0.000 0.752 431 E HN 0.630 nan 8.360 nan 0.000 0.449 432 Y N 2.036 122.115 120.300 -0.369 0.000 2.181 432 Y HA -0.220 4.337 4.550 0.013 0.000 0.288 432 Y C 1.787 177.648 175.900 -0.065 0.000 1.146 432 Y CA 1.780 59.738 58.100 -0.236 0.000 1.164 432 Y CB 0.098 38.396 38.460 -0.271 0.000 0.982 432 Y HN -0.018 nan 8.280 nan 0.000 0.515 433 E N -0.761 119.442 120.200 0.005 0.000 2.268 433 E HA -0.090 4.267 4.350 0.013 0.000 0.195 433 E C 2.147 178.673 176.600 -0.125 0.000 0.995 433 E CA 0.709 57.098 56.400 -0.019 0.000 0.836 433 E CB -0.330 29.401 29.700 0.052 0.000 0.763 433 E HN 0.607 nan 8.360 nan 0.000 0.491 434 G N 0.473 109.153 108.800 -0.199 0.000 2.848 434 G HA2 0.213 4.181 3.960 0.013 0.000 0.208 434 G HA3 0.213 4.181 3.960 0.013 0.000 0.208 434 G C 0.464 175.211 174.900 -0.255 0.000 1.152 434 G CA 0.347 45.313 45.100 -0.224 0.000 0.789 434 G HN 0.335 nan 8.290 nan 0.000 0.531 435 G N 0.395 108.986 108.800 -0.348 0.000 2.404 435 G HA2 0.372 4.340 3.960 0.013 0.000 0.230 435 G HA3 0.372 4.340 3.960 0.013 0.000 0.230 435 G C -0.856 173.614 174.900 -0.718 0.000 1.516 435 G CA -0.399 44.447 45.100 -0.422 0.000 1.026 435 G HN 0.782 nan 8.290 nan 0.000 0.660 436 H N 0.928 119.696 119.070 -0.505 0.000 2.941 436 H HA 0.699 5.262 4.556 0.013 0.000 0.344 436 H C -0.613 174.738 175.328 0.038 0.000 1.235 436 H CA -1.184 54.571 56.048 -0.489 0.000 1.149 436 H CB 1.759 31.086 29.762 -0.726 0.000 1.885 436 H HN 0.414 nan 8.280 nan 0.000 0.558 437 I N 1.690 122.461 120.570 0.336 0.000 2.529 437 I HA 0.064 4.242 4.170 0.013 0.000 0.284 437 I C 0.562 176.858 176.117 0.298 0.000 1.082 437 I CA -0.359 61.115 61.300 0.290 0.000 1.406 437 I CB 0.736 38.757 38.000 0.035 0.000 1.405 437 I HN 0.303 nan 8.210 nan 0.000 0.548 438 K N 3.704 124.258 120.400 0.256 0.000 2.524 438 K HA -0.010 4.318 4.320 0.013 0.000 0.279 438 K C 1.007 177.728 176.600 0.202 0.000 0.993 438 K CA 1.251 57.666 56.287 0.214 0.000 1.030 438 K CB 0.242 32.847 32.500 0.175 0.000 0.891 438 K HN 0.991 nan 8.250 nan 0.000 0.488 439 T N -2.004 112.650 114.554 0.165 0.000 7.058 439 T HA -0.244 4.114 4.350 0.013 0.000 0.289 439 T C 0.284 175.024 174.700 0.067 0.000 2.142 439 T CA 0.587 62.741 62.100 0.090 0.000 3.531 439 T CB -1.592 67.296 68.868 0.034 0.000 1.423 439 T HN 0.764 nan 8.240 nan 0.000 1.040 440 A N 0.681 123.577 122.820 0.127 0.000 2.425 440 A HA 0.681 5.008 4.320 0.013 0.000 0.242 440 A C 0.594 178.170 177.584 -0.013 0.000 1.077 440 A CA 0.257 52.337 52.037 0.072 0.000 0.781 440 A CB 1.072 20.179 19.000 0.178 0.000 1.020 440 A HN 1.547 nan 8.150 nan 0.000 0.494 441 V N 2.785 122.585 119.914 -0.189 0.000 2.483 441 V HA 0.332 4.460 4.120 0.013 0.000 0.295 441 V C 0.130 175.873 176.094 -0.585 0.000 1.035 441 V CA -0.842 61.206 62.300 -0.421 0.000 0.896 441 V CB 1.376 32.821 31.823 -0.631 0.000 0.986 441 V HN 0.961 nan 8.190 nan 0.000 0.447 442 N N 6.031 124.210 118.700 -0.869 0.000 2.420 442 N HA 0.414 5.162 4.740 0.013 0.000 0.249 442 N C -0.996 174.181 175.510 -0.556 0.000 1.033 442 N CA -0.442 52.072 53.050 -0.893 0.000 0.944 442 N CB 0.607 38.222 38.487 -1.453 0.000 1.113 442 N HN 0.683 nan 8.380 nan 0.000 0.502 443 L N 6.356 127.342 121.223 -0.396 0.000 2.529 443 L HA 0.346 4.694 4.340 0.013 0.000 0.246 443 L C -1.692 175.120 176.870 -0.097 0.000 1.394 443 L CA -1.265 53.434 54.840 -0.236 0.000 0.906 443 L CB 1.613 43.525 42.059 -0.246 0.000 1.170 443 L HN 0.460 nan 8.230 nan 0.000 0.501 444 P HA -0.047 nan 4.420 nan 0.000 0.222 444 P C 0.448 177.884 177.300 0.227 0.000 1.153 444 P CA 0.792 63.943 63.100 0.084 0.000 0.798 444 P CB 0.649 32.366 31.700 0.028 0.000 0.796 445 L N 0.241 121.584 121.223 0.200 0.000 2.307 445 L HA 0.224 4.572 4.340 0.013 0.000 0.282 445 L C 1.856 178.733 176.870 0.012 0.000 1.051 445 L CA -0.574 54.328 54.840 0.104 0.000 0.804 445 L CB 0.972 43.066 42.059 0.058 0.000 1.197 445 L HN -0.188 nan 8.230 nan 0.000 0.431 446 E N 2.276 122.407 120.200 -0.115 0.000 2.070 446 E HA -0.279 4.079 4.350 0.013 0.000 0.197 446 E C 1.997 178.599 176.600 0.003 0.000 1.004 446 E CA 1.804 58.045 56.400 -0.264 0.000 0.805 446 E CB -0.025 29.146 29.700 -0.881 0.000 0.744 446 E HN 0.583 nan 8.360 nan 0.000 0.451 447 R N 0.924 121.418 120.500 -0.010 0.000 2.127 447 R HA -0.164 4.183 4.340 0.013 0.000 0.238 447 R C 1.200 177.558 176.300 0.096 0.000 1.134 447 R CA 1.835 57.975 56.100 0.067 0.000 0.975 447 R CB -0.242 30.072 30.300 0.023 0.000 0.865 447 R HN 0.101 nan 8.270 nan 0.000 0.447 448 D N 1.162 121.606 120.400 0.074 0.000 2.183 448 D HA 0.036 4.684 4.640 0.013 0.000 0.205 448 D C 2.007 178.378 176.300 0.119 0.000 0.962 448 D CA 1.386 55.435 54.000 0.080 0.000 0.849 448 D CB -0.111 40.712 40.800 0.039 0.000 0.978 448 D HN 0.394 nan 8.370 nan 0.000 0.488 449 A N 1.208 124.106 122.820 0.129 0.000 1.902 449 A HA -0.212 4.116 4.320 0.013 0.000 0.217 449 A C 2.120 179.848 177.584 0.240 0.000 1.181 449 A CA 1.742 53.883 52.037 0.173 0.000 0.623 449 A CB -0.557 18.578 19.000 0.226 0.000 0.818 449 A HN 0.248 nan 8.150 nan 0.000 0.443 450 E N -0.407 119.967 120.200 0.290 0.000 2.051 450 E HA -0.187 4.170 4.350 0.013 0.000 0.192 450 E C 2.223 178.917 176.600 0.157 0.000 0.991 450 E CA 1.429 57.970 56.400 0.235 0.000 0.799 450 E CB -0.224 29.649 29.700 0.290 0.000 0.748 450 E HN 0.534 nan 8.360 nan 0.000 0.449 451 S N -0.686 115.101 115.700 0.145 0.000 2.356 451 S HA -0.189 4.288 4.470 0.013 0.000 0.223 451 S C 1.729 176.391 174.600 0.103 0.000 1.032 451 S CA 1.307 59.566 58.200 0.099 0.000 1.005 451 S CB -0.537 62.719 63.200 0.093 0.000 0.867 451 S HN 0.477 nan 8.310 nan 0.000 0.449 452 F N 1.551 121.503 119.950 0.004 0.000 2.134 452 F HA 0.032 4.567 4.527 0.013 0.000 0.299 452 F C 1.785 177.575 175.800 -0.017 0.000 1.097 452 F CA 1.552 59.540 58.000 -0.020 0.000 1.264 452 F CB -0.135 38.839 39.000 -0.043 0.000 1.001 452 F HN 0.202 nan 8.300 nan 0.000 0.479 453 L N -0.788 120.548 121.223 0.188 0.000 2.249 453 L HA -0.034 4.314 4.340 0.013 0.000 0.207 453 L C 1.753 178.708 176.870 0.141 0.000 1.090 453 L CA 0.699 55.612 54.840 0.121 0.000 0.802 453 L CB -0.246 41.843 42.059 0.051 0.000 0.947 453 L HN 0.161 nan 8.230 nan 0.000 0.453 454 L N -1.273 119.992 121.223 0.070 0.000 2.701 454 L HA 0.097 4.444 4.340 0.013 0.000 0.238 454 L C 2.232 179.037 176.870 -0.108 0.000 1.106 454 L CA 0.066 54.893 54.840 -0.022 0.000 0.898 454 L CB 0.084 42.164 42.059 0.035 0.000 1.188 454 L HN 0.074 nan 8.230 nan 0.000 0.508 455 K N 0.403 120.758 120.400 -0.074 0.000 2.025 455 K HA -0.080 4.248 4.320 0.013 0.000 0.207 455 K C 0.854 177.374 176.600 -0.133 0.000 1.049 455 K CA 1.199 57.437 56.287 -0.083 0.000 0.933 455 K CB 0.203 32.671 32.500 -0.053 0.000 0.714 455 K HN 0.119 nan 8.250 nan 0.000 0.438 456 S N 1.417 117.019 115.700 -0.164 0.000 2.539 456 S HA 0.369 4.847 4.470 0.013 0.000 0.235 456 S C -2.772 171.694 174.600 -0.224 0.000 1.326 456 S CA -1.715 56.373 58.200 -0.187 0.000 1.183 456 S CB 1.113 64.225 63.200 -0.147 0.000 1.073 456 S HN -0.011 nan 8.310 nan 0.000 0.480 457 P HA 0.120 nan 4.420 nan 0.000 0.265 457 P C -0.635 176.571 177.300 -0.158 0.000 1.187 457 P CA 0.042 62.939 63.100 -0.338 0.000 0.766 457 P CB 0.277 31.455 31.700 -0.870 0.000 0.820 458 I N 1.955 122.529 120.570 0.008 0.000 2.337 458 I HA 0.381 4.558 4.170 0.013 0.000 0.291 458 I C 0.594 176.737 176.117 0.042 0.000 1.046 458 I CA 0.043 61.364 61.300 0.035 0.000 1.324 458 I CB 0.407 38.485 38.000 0.131 0.000 1.409 458 I HN 0.329 nan 8.210 nan 0.000 0.494 459 A N 9.066 131.887 122.820 0.001 0.000 2.413 459 A HA 0.875 5.203 4.320 0.013 0.000 0.307 459 A C -2.627 174.967 177.584 0.015 0.000 1.087 459 A CA -1.633 50.407 52.037 0.005 0.000 0.750 459 A CB 1.230 20.225 19.000 -0.009 0.000 1.296 459 A HN 0.418 nan 8.150 nan 0.000 0.423 460 P HA 0.203 nan 4.420 nan 0.000 0.274 460 P C 0.231 177.538 177.300 0.013 0.000 1.231 460 P CA -0.240 62.875 63.100 0.026 0.000 0.790 460 P CB 0.710 32.428 31.700 0.029 0.000 0.951 461 C N 0.347 119.656 119.300 0.014 0.000 2.576 461 C HA 0.187 4.655 4.460 0.013 0.000 0.267 461 C C 1.334 176.329 174.990 0.008 0.000 1.364 461 C CA 0.478 59.501 59.018 0.008 0.000 1.723 461 C CB -1.497 26.248 27.740 0.009 0.000 1.778 461 C HN 0.637 nan 8.230 nan 0.000 0.572 462 S N -0.533 115.174 115.700 0.011 0.000 2.575 462 S HA 0.497 4.974 4.470 0.013 0.000 0.278 462 S C 0.243 174.847 174.600 0.005 0.000 1.139 462 S CA -0.605 57.600 58.200 0.009 0.000 0.954 462 S CB 0.705 63.914 63.200 0.016 0.000 1.054 462 S HN 0.325 nan 8.310 nan 0.000 0.483 463 L N 2.754 123.976 121.223 -0.001 0.000 2.551 463 L HA 0.033 4.380 4.340 0.013 0.000 0.228 463 L C 0.958 177.824 176.870 -0.006 0.000 1.153 463 L CA 0.732 55.567 54.840 -0.009 0.000 0.851 463 L CB -0.274 41.776 42.059 -0.014 0.000 0.959 463 L HN 0.658 nan 8.230 nan 0.000 0.451 464 D N 0.058 120.460 120.400 0.003 0.000 2.323 464 D HA 0.016 4.664 4.640 0.013 0.000 0.209 464 D C 0.697 177.005 176.300 0.014 0.000 0.973 464 D CA 0.744 54.748 54.000 0.006 0.000 0.874 464 D CB 0.324 41.131 40.800 0.013 0.000 0.930 464 D HN 0.290 nan 8.370 nan 0.000 0.521 465 K N 0.128 120.539 120.400 0.019 0.000 2.139 465 K HA 0.546 4.874 4.320 0.013 0.000 0.243 465 K C 0.243 176.861 176.600 0.030 0.000 0.983 465 K CA -0.658 55.648 56.287 0.033 0.000 0.890 465 K CB 2.095 34.623 32.500 0.046 0.000 1.090 465 K HN -0.236 nan 8.250 nan 0.000 0.445 466 R N 0.183 120.711 120.500 0.048 0.000 2.787 466 R HA 0.505 4.853 4.340 0.013 0.000 0.271 466 R C -1.207 175.144 176.300 0.086 0.000 0.993 466 R CA -0.938 55.191 56.100 0.047 0.000 0.993 466 R CB 1.992 32.319 30.300 0.045 0.000 1.155 466 R HN 0.304 nan 8.270 nan 0.000 0.486 467 V N 3.677 123.650 119.914 0.098 0.000 2.495 467 V HA 0.586 4.713 4.120 0.013 0.000 0.298 467 V C -0.849 175.363 176.094 0.195 0.000 1.031 467 V CA -0.527 61.869 62.300 0.160 0.000 0.871 467 V CB 1.367 33.299 31.823 0.181 0.000 0.988 467 V HN 0.576 nan 8.190 nan 0.000 0.432 468 I N 6.672 127.381 120.570 0.232 0.000 2.608 468 I HA 0.466 4.644 4.170 0.013 0.000 0.295 468 I C -0.857 175.395 176.117 0.225 0.000 1.049 468 I CA -0.750 60.694 61.300 0.241 0.000 1.063 468 I CB 2.205 40.353 38.000 0.248 0.000 1.248 468 I HN 0.444 nan 8.210 nan 0.000 0.424 469 L N 6.123 127.452 121.223 0.176 0.000 2.317 469 L HA 0.591 4.939 4.340 0.013 0.000 0.281 469 L C -0.973 175.965 176.870 0.113 0.000 1.024 469 L CA -0.793 54.063 54.840 0.026 0.000 0.810 469 L CB 1.709 43.671 42.059 -0.161 0.000 1.240 469 L HN 0.369 nan 8.230 nan 0.000 0.427 470 I N 2.494 123.051 120.570 -0.021 0.000 2.418 470 I HA 0.414 4.592 4.170 0.013 0.000 0.287 470 I C -0.550 175.503 176.117 -0.105 0.000 1.008 470 I CA 0.108 61.453 61.300 0.074 0.000 1.104 470 I CB 1.335 39.388 38.000 0.088 0.000 1.264 470 I HN 0.221 nan 8.210 nan 0.000 0.438 471 F N 4.887 124.867 119.950 0.050 0.000 2.470 471 F HA 0.704 5.239 4.527 0.013 0.000 0.329 471 F C 0.248 176.087 175.800 0.065 0.000 1.072 471 F CA -0.308 57.688 58.000 -0.006 0.000 0.989 471 F CB 1.419 40.396 39.000 -0.038 0.000 1.193 471 F HN 0.635 nan 8.300 nan 0.000 0.481 472 H N -0.553 118.601 119.070 0.139 0.000 3.014 472 H HA 0.675 5.239 4.556 0.013 0.000 0.337 472 H C -0.992 174.374 175.328 0.063 0.000 1.320 472 H CA -1.531 54.575 56.048 0.095 0.000 1.128 472 H CB 1.004 30.802 29.762 0.059 0.000 1.862 472 H HN 0.785 nan 8.280 nan 0.000 0.536 473 C N 0.354 119.785 119.300 0.218 0.000 4.318 473 C HA 0.532 5.000 4.460 0.013 0.000 0.283 473 C C 1.527 176.619 174.990 0.170 0.000 4.596 473 C CA 0.136 59.207 59.018 0.087 0.000 1.683 473 C CB 0.874 28.622 27.740 0.015 0.000 5.427 473 C HN 1.058 nan 8.230 nan 0.000 0.521 474 E N -0.230 119.960 120.200 -0.017 0.000 2.051 474 E HA 0.054 4.412 4.350 0.013 0.000 0.189 474 E C 1.164 177.563 176.600 -0.334 0.000 0.979 474 E CA 1.392 57.665 56.400 -0.212 0.000 0.803 474 E CB -0.088 29.348 29.700 -0.441 0.000 0.761 474 E HN 0.685 nan 8.360 nan 0.000 0.451 475 F N -0.162 119.875 119.950 0.144 0.000 2.682 475 F HA 0.320 4.856 4.527 0.015 0.000 0.308 475 F C 0.822 176.719 175.800 0.162 0.000 1.093 475 F CA -0.043 58.039 58.000 0.135 0.000 1.244 475 F CB 0.781 39.853 39.000 0.120 0.000 1.052 475 F HN -0.199 nan 8.300 nan 0.000 0.573 476 S N -0.010 115.874 115.700 0.307 0.000 3.587 476 S HA -0.265 4.213 4.470 0.013 0.000 0.337 476 S C 1.701 176.498 174.600 0.328 0.000 1.119 476 S CA 0.850 59.225 58.200 0.292 0.000 0.976 476 S CB -1.464 61.920 63.200 0.306 0.000 0.922 476 S HN 0.491 nan 8.310 nan 0.000 0.503 477 S N -0.455 115.440 115.700 0.325 0.000 2.444 477 S HA 0.117 4.595 4.470 0.013 0.000 0.223 477 S C 1.643 176.412 174.600 0.281 0.000 1.054 477 S CA 0.588 58.968 58.200 0.300 0.000 0.947 477 S CB 0.166 63.506 63.200 0.233 0.000 0.850 477 S HN 0.508 nan 8.310 nan 0.000 0.527 478 E N 0.750 121.085 120.200 0.225 0.000 2.280 478 E HA 0.244 4.601 4.350 0.013 0.000 0.197 478 E C 2.301 178.974 176.600 0.123 0.000 0.913 478 E CA 0.151 56.660 56.400 0.181 0.000 0.995 478 E CB -0.434 29.366 29.700 0.166 0.000 0.991 478 E HN 0.305 nan 8.360 nan 0.000 0.484 479 R N 0.807 121.376 120.500 0.114 0.000 2.070 479 R HA -0.058 4.289 4.340 0.013 0.000 0.233 479 R C 2.416 178.748 176.300 0.053 0.000 1.137 479 R CA 1.507 57.654 56.100 0.078 0.000 0.945 479 R CB -0.640 29.686 30.300 0.043 0.000 0.845 479 R HN 0.185 nan 8.270 nan 0.000 0.430 480 G N 1.581 110.421 108.800 0.067 0.000 2.480 480 G HA2 -0.200 3.767 3.960 0.013 0.000 0.216 480 G HA3 -0.200 3.767 3.960 0.013 0.000 0.216 480 G C -0.971 173.903 174.900 -0.044 0.000 1.200 480 G CA 0.609 45.750 45.100 0.069 0.000 0.782 480 G HN 0.262 nan 8.290 nan 0.000 0.554 481 P HA -0.091 nan 4.420 nan 0.000 0.215 481 P C 1.891 179.040 177.300 -0.252 0.000 1.153 481 P CA 1.324 64.266 63.100 -0.263 0.000 0.853 481 P CB -0.076 31.373 31.700 -0.419 0.000 0.788 482 R N -0.724 119.700 120.500 -0.128 0.000 2.081 482 R HA -0.135 4.213 4.340 0.013 0.000 0.235 482 R C 2.101 178.364 176.300 -0.061 0.000 1.131 482 R CA 1.720 57.779 56.100 -0.067 0.000 0.960 482 R CB -0.737 29.566 30.300 0.004 0.000 0.856 482 R HN 0.055 nan 8.270 nan 0.000 0.436 483 M N 0.337 119.890 119.600 -0.079 0.000 2.175 483 M HA -0.114 4.373 4.480 0.013 0.000 0.264 483 M C 2.264 178.368 176.300 -0.327 0.000 1.063 483 M CA 1.440 56.721 55.300 -0.032 0.000 1.119 483 M CB -0.655 31.996 32.600 0.085 0.000 1.377 483 M HN 0.317 nan 8.290 nan 0.000 0.415 484 C N 0.548 119.377 119.300 -0.786 0.000 2.413 484 C HA -0.150 4.318 4.460 0.013 0.000 0.276 484 C C 2.758 177.439 174.990 -0.514 0.000 1.236 484 C CA 1.329 59.602 59.018 -1.242 0.000 1.735 484 C CB -0.941 26.191 27.740 -1.014 0.000 2.031 484 C HN 0.593 nan 8.230 nan 0.000 0.474 485 R N -0.825 119.503 120.500 -0.286 0.000 2.081 485 R HA -0.127 4.221 4.340 0.013 0.000 0.235 485 R C 2.114 178.383 176.300 -0.051 0.000 1.131 485 R CA 1.911 57.931 56.100 -0.133 0.000 0.960 485 R CB -0.776 29.475 30.300 -0.082 0.000 0.856 485 R HN 0.680 nan 8.270 nan 0.000 0.436 486 F N 1.698 121.571 119.950 -0.129 0.000 2.102 486 F HA -0.184 4.351 4.527 0.014 0.000 0.298 486 F C 2.006 177.787 175.800 -0.032 0.000 1.105 486 F CA 1.255 59.220 58.000 -0.059 0.000 1.239 486 F CB -0.145 38.829 39.000 -0.043 0.000 0.991 486 F HN -0.148 nan 8.300 nan 0.000 0.474 487 I N 0.655 121.084 120.570 -0.234 0.000 2.286 487 I HA -0.226 3.951 4.170 0.013 0.000 0.248 487 I C 2.476 178.493 176.117 -0.167 0.000 1.115 487 I CA 1.251 62.404 61.300 -0.244 0.000 1.392 487 I CB -1.312 36.713 38.000 0.041 0.000 1.065 487 I HN 0.184 nan 8.210 nan 0.000 0.418 488 R N 1.602 122.026 120.500 -0.128 0.000 2.096 488 R HA -0.170 4.177 4.340 0.013 0.000 0.235 488 R C 2.031 178.284 176.300 -0.078 0.000 1.127 488 R CA 1.576 57.638 56.100 -0.064 0.000 0.968 488 R CB -0.469 29.798 30.300 -0.055 0.000 0.861 488 R HN 0.364 nan 8.270 nan 0.000 0.440 489 E N -0.416 119.710 120.200 -0.125 0.000 2.058 489 E HA -0.163 4.194 4.350 0.013 0.000 0.194 489 E C 1.997 178.515 176.600 -0.137 0.000 0.997 489 E CA 1.255 57.592 56.400 -0.105 0.000 0.801 489 E CB 0.005 29.645 29.700 -0.099 0.000 0.746 489 E HN 0.170 nan 8.360 nan 0.000 0.450 490 R N 0.802 121.135 120.500 -0.278 0.000 2.092 490 R HA -0.105 4.243 4.340 0.013 0.000 0.231 490 R C 1.857 178.117 176.300 -0.067 0.000 1.119 490 R CA 1.014 56.985 56.100 -0.214 0.000 0.970 490 R CB -0.622 29.454 30.300 -0.373 0.000 0.864 490 R HN 0.233 nan 8.270 nan 0.000 0.440 491 D N 0.709 121.091 120.400 -0.030 0.000 2.117 491 D HA -0.120 4.528 4.640 0.013 0.000 0.197 491 D C 1.863 178.173 176.300 0.016 0.000 0.987 491 D CA 0.965 55.002 54.000 0.063 0.000 0.829 491 D CB 0.177 41.044 40.800 0.112 0.000 0.961 491 D HN -0.040 nan 8.370 nan 0.000 0.460 492 R N 0.371 120.869 120.500 -0.003 0.000 2.081 492 R HA -0.026 4.322 4.340 0.013 0.000 0.235 492 R C 2.270 178.581 176.300 0.018 0.000 1.131 492 R CA 1.120 57.228 56.100 0.015 0.000 0.960 492 R CB -0.989 29.332 30.300 0.035 0.000 0.856 492 R HN 0.206 nan 8.270 nan 0.000 0.436 493 A N 0.981 123.803 122.820 0.004 0.000 1.940 493 A HA -0.133 4.195 4.320 0.013 0.000 0.219 493 A C 2.150 179.746 177.584 0.019 0.000 1.176 493 A CA 1.939 53.980 52.037 0.008 0.000 0.631 493 A CB -0.500 18.497 19.000 -0.005 0.000 0.814 493 A HN 0.253 nan 8.150 nan 0.000 0.446 494 V N -3.214 116.720 119.914 0.032 0.000 3.649 494 V HA 0.224 4.352 4.120 0.013 0.000 0.275 494 V C 0.231 176.350 176.094 0.042 0.000 1.281 494 V CA -0.084 62.250 62.300 0.056 0.000 1.143 494 V CB -0.889 30.995 31.823 0.103 0.000 0.892 494 V HN 0.397 nan 8.190 nan 0.000 0.441 495 N N 0.600 119.297 118.700 -0.005 0.000 2.453 495 N HA 0.394 5.142 4.740 0.013 0.000 0.290 495 N C -1.349 174.145 175.510 -0.027 0.000 1.250 495 N CA -0.563 52.447 53.050 -0.068 0.000 0.815 495 N CB 1.841 40.227 38.487 -0.168 0.000 1.381 495 N HN 0.241 nan 8.380 nan 0.000 0.510 496 D N 1.151 121.525 120.400 -0.043 0.000 2.313 496 D HA 0.073 4.720 4.640 0.013 0.000 0.239 496 D C -0.201 176.113 176.300 0.023 0.000 1.142 496 D CA -0.013 53.991 54.000 0.006 0.000 0.847 496 D CB 0.514 41.306 40.800 -0.013 0.000 1.082 496 D HN 0.357 nan 8.370 nan 0.000 0.480 497 Y N 4.717 124.991 120.300 -0.044 0.000 2.811 497 Y HA 0.014 4.571 4.550 0.013 0.000 0.334 497 Y C -1.139 174.749 175.900 -0.020 0.000 1.247 497 Y CA -0.607 57.475 58.100 -0.030 0.000 1.526 497 Y CB 0.781 39.242 38.460 0.001 0.000 1.284 497 Y HN 0.299 nan 8.280 nan 0.000 0.586 498 P HA 0.159 nan 4.420 nan 0.000 0.263 498 P C -0.564 176.440 177.300 -0.494 0.000 1.448 498 P CA -0.066 62.491 63.100 -0.906 0.000 0.983 498 P CB 0.284 31.396 31.700 -0.980 0.000 1.481 499 S N 0.585 116.090 115.700 -0.325 0.000 2.563 499 S HA 0.284 4.762 4.470 0.013 0.000 0.284 499 S C 0.265 174.663 174.600 -0.337 0.000 1.331 499 S CA 0.361 58.371 58.200 -0.315 0.000 1.047 499 S CB 0.166 63.201 63.200 -0.276 0.000 0.859 499 S HN 0.134 nan 8.310 nan 0.000 0.514 500 L N 1.082 122.079 121.223 -0.377 0.000 2.465 500 L HA 0.357 4.704 4.340 0.013 0.000 0.257 500 L C -0.374 176.223 176.870 -0.455 0.000 0.988 500 L CA -0.765 53.861 54.840 -0.358 0.000 0.827 500 L CB 1.376 43.295 42.059 -0.232 0.000 1.397 500 L HN 0.608 nan 8.230 nan 0.000 0.410 501 Y N 0.083 120.204 120.300 -0.297 0.000 2.337 501 Y HA 0.001 4.559 4.550 0.013 0.000 0.293 501 Y C 0.216 175.659 175.900 -0.761 0.000 1.123 501 Y CA 0.838 58.589 58.100 -0.581 0.000 1.201 501 Y CB 0.128 38.114 38.460 -0.790 0.000 1.011 501 Y HN 0.300 nan 8.280 nan 0.000 0.545 502 Y N 0.281 120.629 120.300 0.080 0.000 2.662 502 Y HA 0.327 4.885 4.550 0.013 0.000 0.358 502 Y C -1.879 174.001 175.900 -0.033 0.000 1.041 502 Y CA -3.491 54.636 58.100 0.044 0.000 1.184 502 Y CB 0.430 38.951 38.460 0.102 0.000 1.114 502 Y HN -0.057 nan 8.280 nan 0.000 0.650 503 P HA -0.145 nan 4.420 nan 0.000 0.223 503 P C 0.094 177.303 177.300 -0.153 0.000 1.151 503 P CA 1.051 64.065 63.100 -0.142 0.000 0.787 503 P CB 0.810 32.368 31.700 -0.236 0.000 0.788 504 E N 0.290 120.446 120.200 -0.073 0.000 2.186 504 E HA 0.445 4.802 4.350 0.013 0.000 0.255 504 E C -0.922 175.664 176.600 -0.023 0.000 0.881 504 E CA -0.430 55.884 56.400 -0.143 0.000 0.752 504 E CB 0.566 30.181 29.700 -0.143 0.000 1.176 504 E HN -0.059 nan 8.360 nan 0.000 0.421 505 M N 3.671 123.225 119.600 -0.075 0.000 2.393 505 M HA 0.419 4.907 4.480 0.013 0.000 0.299 505 M C -1.472 174.757 176.300 -0.119 0.000 1.103 505 M CA -0.745 54.588 55.300 0.056 0.000 0.910 505 M CB 1.880 34.591 32.600 0.185 0.000 1.659 505 M HN 0.452 nan 8.290 nan 0.000 0.445 506 Y N 1.601 122.006 120.300 0.175 0.000 2.633 506 Y HA 0.655 5.212 4.550 0.013 0.000 0.339 506 Y C -0.241 175.688 175.900 0.048 0.000 1.045 506 Y CA -1.106 57.030 58.100 0.060 0.000 1.098 506 Y CB 1.602 40.087 38.460 0.042 0.000 1.296 506 Y HN 0.397 nan 8.280 nan 0.000 0.494 507 I N 2.523 123.120 120.570 0.044 0.000 2.441 507 I HA 0.216 4.394 4.170 0.013 0.000 0.295 507 I C -0.705 175.458 176.117 0.076 0.000 0.994 507 I CA -0.885 60.388 61.300 -0.046 0.000 1.144 507 I CB 1.466 39.131 38.000 -0.559 0.000 1.314 507 I HN 0.398 nan 8.210 nan 0.000 0.445 508 L N 6.437 127.754 121.223 0.157 0.000 2.325 508 L HA 0.267 4.615 4.340 0.013 0.000 0.284 508 L C 0.286 177.295 176.870 0.231 0.000 1.089 508 L CA -0.328 54.602 54.840 0.150 0.000 0.836 508 L CB 0.130 42.231 42.059 0.070 0.000 1.184 508 L HN 0.459 nan 8.230 nan 0.000 0.444 509 K N 4.694 125.271 120.400 0.295 0.000 2.472 509 K HA 0.410 4.738 4.320 0.013 0.000 0.280 509 K C 1.137 177.860 176.600 0.206 0.000 1.028 509 K CA 1.146 57.634 56.287 0.335 0.000 1.045 509 K CB 0.088 32.732 32.500 0.240 0.000 0.902 509 K HN 0.889 nan 8.250 nan 0.000 0.478 510 G N 2.466 111.394 108.800 0.214 0.000 2.225 510 G HA2 -0.217 3.751 3.960 0.013 0.000 0.254 510 G HA3 -0.217 3.751 3.960 0.013 0.000 0.254 510 G C 0.934 175.924 174.900 0.150 0.000 0.988 510 G CA 0.259 45.463 45.100 0.174 0.000 0.625 510 G HN 1.569 nan 8.290 nan 0.000 0.527 511 G N -1.004 107.882 108.800 0.143 0.000 2.641 511 G HA2 -0.112 3.856 3.960 0.013 0.000 0.254 511 G HA3 -0.112 3.856 3.960 0.013 0.000 0.254 511 G C 0.465 175.346 174.900 -0.032 0.000 1.315 511 G CA 0.831 45.989 45.100 0.095 0.000 0.907 511 G HN 1.518 nan 8.290 nan 0.000 0.572 512 Y N 1.286 121.479 120.300 -0.179 0.000 2.274 512 Y HA -0.053 4.505 4.550 0.012 0.000 0.290 512 Y C 2.935 178.662 175.900 -0.289 0.000 1.145 512 Y CA 2.621 60.593 58.100 -0.213 0.000 1.203 512 Y CB -0.130 38.247 38.460 -0.138 0.000 0.984 512 Y HN 0.612 nan 8.280 nan 0.000 0.533 513 K N 0.227 120.393 120.400 -0.390 0.000 2.074 513 K HA -0.213 4.115 4.320 0.013 0.000 0.209 513 K C 1.382 177.801 176.600 -0.302 0.000 1.048 513 K CA 1.980 57.917 56.287 -0.583 0.000 0.926 513 K CB -0.036 32.257 32.500 -0.345 0.000 0.713 513 K HN 0.387 nan 8.250 nan 0.000 0.444 514 E N -0.750 119.367 120.200 -0.138 0.000 2.400 514 E HA -0.063 4.295 4.350 0.013 0.000 0.195 514 E C 1.581 178.113 176.600 -0.113 0.000 1.012 514 E CA 0.210 56.559 56.400 -0.084 0.000 0.875 514 E CB -0.063 29.639 29.700 0.004 0.000 0.859 514 E HN 0.302 nan 8.360 nan 0.000 0.498 515 F N 0.682 120.467 119.950 -0.276 0.000 2.187 515 F HA -0.086 4.449 4.527 0.012 0.000 0.295 515 F C 2.059 177.685 175.800 -0.290 0.000 1.091 515 F CA 0.594 58.448 58.000 -0.243 0.000 1.308 515 F CB -0.156 38.686 39.000 -0.263 0.000 1.030 515 F HN -0.068 nan 8.300 nan 0.000 0.487 516 F N 2.901 122.503 119.950 -0.579 0.000 2.091 516 F HA -0.112 4.422 4.527 0.013 0.000 0.299 516 F C -0.806 174.768 175.800 -0.376 0.000 1.103 516 F CA 1.349 59.021 58.000 -0.548 0.000 1.228 516 F CB -1.983 36.581 39.000 -0.726 0.000 0.984 516 F HN -0.053 nan 8.300 nan 0.000 0.477 517 P HA -0.138 nan 4.420 nan 0.000 0.226 517 P C 1.191 178.177 177.300 -0.524 0.000 1.153 517 P CA 1.295 64.079 63.100 -0.527 0.000 0.777 517 P CB -0.097 31.440 31.700 -0.272 0.000 0.794 518 Q N -1.096 118.349 119.800 -0.591 0.000 2.165 518 Q HA -0.005 4.342 4.340 0.013 0.000 0.197 518 Q C 0.651 176.009 176.000 -1.069 0.000 0.952 518 Q CA 1.163 56.507 55.803 -0.765 0.000 0.848 518 Q CB 0.047 28.335 28.738 -0.750 0.000 0.931 518 Q HN 0.532 nan 8.270 nan 0.000 0.470 519 H N 0.003 118.683 119.070 -0.650 0.000 2.439 519 H HA 0.191 4.754 4.556 0.013 0.000 0.230 519 H C -1.731 173.463 175.328 -0.224 0.000 1.420 519 H CA -1.442 54.342 56.048 -0.441 0.000 1.305 519 H CB 1.124 30.449 29.762 -0.729 0.000 1.667 519 H HN 0.110 nan 8.280 nan 0.000 0.515 520 P HA -0.141 nan 4.420 nan 0.000 0.219 520 P C 1.245 178.622 177.300 0.129 0.000 1.146 520 P CA 0.974 64.010 63.100 -0.105 0.000 0.808 520 P CB 0.622 32.092 31.700 -0.384 0.000 0.779 521 N N -0.996 117.764 118.700 0.100 0.000 2.521 521 N HA -0.022 4.726 4.740 0.013 0.000 0.188 521 N C 0.579 176.070 175.510 -0.031 0.000 1.146 521 N CA 0.294 53.358 53.050 0.024 0.000 0.893 521 N CB -0.743 37.708 38.487 -0.059 0.000 0.975 521 N HN 0.072 nan 8.380 nan 0.000 0.451 522 F N -0.681 119.366 119.950 0.162 0.000 2.639 522 F HA 0.302 4.837 4.527 0.013 0.000 0.300 522 F C 0.235 176.219 175.800 0.308 0.000 1.109 522 F CA -0.381 57.764 58.000 0.243 0.000 1.335 522 F CB 0.125 39.332 39.000 0.346 0.000 1.014 522 F HN -0.090 nan 8.300 nan 0.000 0.537 523 C N -0.215 119.307 119.300 0.370 0.000 2.614 523 C HA 0.739 5.207 4.460 0.013 0.000 0.320 523 C C -0.259 174.783 174.990 0.087 0.000 1.200 523 C CA -0.923 58.282 59.018 0.313 0.000 1.700 523 C CB 1.574 29.618 27.740 0.506 0.000 2.275 523 C HN 0.401 nan 8.230 nan 0.000 0.492 524 E N 2.279 122.395 120.200 -0.141 0.000 2.287 524 E HA 0.508 4.866 4.350 0.013 0.000 0.274 524 E C -2.868 173.390 176.600 -0.570 0.000 0.896 524 E CA -1.064 55.175 56.400 -0.268 0.000 0.788 524 E CB 1.831 31.402 29.700 -0.216 0.000 1.244 524 E HN 0.382 nan 8.360 nan 0.000 0.408 525 P HA 0.037 nan 4.420 nan 0.000 0.272 525 P C -0.551 176.703 177.300 -0.076 0.000 1.240 525 P CA -0.168 62.844 63.100 -0.148 0.000 0.791 525 P CB 0.526 32.157 31.700 -0.116 0.000 0.978 526 Q N 0.976 120.794 119.800 0.029 0.000 3.004 526 Q HA 0.140 4.488 4.340 0.013 0.000 0.256 526 Q C -0.269 175.792 176.000 0.101 0.000 1.387 526 Q CA 0.604 56.521 55.803 0.191 0.000 0.962 526 Q CB -0.228 28.652 28.738 0.238 0.000 1.676 526 Q HN 0.379 nan 8.270 nan 0.000 0.568 527 D N -0.144 120.091 120.400 -0.275 0.000 2.692 527 D HA 0.238 4.886 4.640 0.013 0.000 0.303 527 D C -1.984 173.909 176.300 -0.678 0.000 1.278 527 D CA -0.571 53.149 54.000 -0.468 0.000 0.852 527 D CB 1.538 42.249 40.800 -0.149 0.000 1.375 527 D HN 0.114 nan 8.370 nan 0.000 0.453 528 Y N 1.474 121.443 120.300 -0.553 0.000 2.354 528 Y HA 0.489 5.047 4.550 0.012 0.000 0.330 528 Y C -1.356 174.477 175.900 -0.112 0.000 1.011 528 Y CA -0.880 57.065 58.100 -0.259 0.000 1.099 528 Y CB 1.049 39.396 38.460 -0.188 0.000 1.179 528 Y HN 0.335 nan 8.280 nan 0.000 0.442 529 R N 8.235 128.627 120.500 -0.181 0.000 2.320 529 R HA 0.530 4.877 4.340 0.013 0.000 0.319 529 R C -2.932 173.168 176.300 -0.333 0.000 0.969 529 R CA -1.953 53.962 56.100 -0.308 0.000 0.857 529 R CB 1.145 31.235 30.300 -0.350 0.000 1.160 529 R HN 0.427 nan 8.270 nan 0.000 0.491 530 P HA -0.013 nan 4.420 nan 0.000 0.272 530 P C 0.554 177.860 177.300 0.009 0.000 1.230 530 P CA -0.213 62.755 63.100 -0.221 0.000 0.788 530 P CB 0.685 32.268 31.700 -0.195 0.000 0.949 531 M N 1.776 121.388 119.600 0.020 0.000 2.117 531 M HA -0.167 4.320 4.480 0.013 0.000 0.262 531 M C 0.683 177.161 176.300 0.297 0.000 1.065 531 M CA 1.859 57.222 55.300 0.105 0.000 1.114 531 M CB -0.227 32.381 32.600 0.013 0.000 1.361 531 M HN 0.233 nan 8.290 nan 0.000 0.408 532 N N 0.190 119.024 118.700 0.224 0.000 2.362 532 N HA -0.049 4.699 4.740 0.013 0.000 0.211 532 N C -0.216 175.420 175.510 0.210 0.000 1.170 532 N CA 0.152 53.331 53.050 0.214 0.000 0.828 532 N CB -0.597 37.993 38.487 0.172 0.000 1.034 532 N HN 0.415 nan 8.380 nan 0.000 0.475 533 H N 1.543 120.705 119.070 0.153 0.000 3.070 533 H HA -0.049 4.515 4.556 0.013 0.000 0.313 533 H C 0.951 176.388 175.328 0.182 0.000 0.997 533 H CA 0.666 56.805 56.048 0.152 0.000 1.438 533 H CB 1.076 30.942 29.762 0.174 0.000 1.455 533 H HN 0.066 nan 8.280 nan 0.000 0.575 534 E N 3.796 124.036 120.200 0.067 0.000 2.147 534 E HA -0.165 4.193 4.350 0.013 0.000 0.199 534 E C 1.623 178.332 176.600 0.182 0.000 1.005 534 E CA 1.882 58.333 56.400 0.084 0.000 0.810 534 E CB -0.071 29.598 29.700 -0.050 0.000 0.736 534 E HN 0.705 nan 8.360 nan 0.000 0.460 535 A N -1.403 121.668 122.820 0.418 0.000 2.251 535 A HA 0.109 4.437 4.320 0.013 0.000 0.209 535 A C 0.575 177.909 177.584 -0.415 0.000 1.187 535 A CA 0.031 52.062 52.037 -0.009 0.000 0.823 535 A CB -0.068 18.895 19.000 -0.062 0.000 0.846 535 A HN 0.234 nan 8.150 nan 0.000 0.486 536 F N -0.734 119.194 119.950 -0.037 0.000 2.814 536 F HA 0.266 4.800 4.527 0.012 0.000 0.326 536 F C 1.377 177.012 175.800 -0.274 0.000 1.159 536 F CA -0.376 57.442 58.000 -0.305 0.000 1.234 536 F CB 0.492 39.113 39.000 -0.632 0.000 1.016 536 F HN 0.032 nan 8.300 nan 0.000 0.510 537 K N 0.077 120.465 120.400 -0.020 0.000 2.147 537 K HA -0.145 4.183 4.320 0.013 0.000 0.205 537 K C 1.136 177.717 176.600 -0.031 0.000 1.049 537 K CA 1.553 57.843 56.287 0.004 0.000 0.936 537 K CB 0.010 32.516 32.500 0.010 0.000 0.722 537 K HN 0.149 nan 8.250 nan 0.000 0.446 538 D N 0.810 121.165 120.400 -0.074 0.000 2.149 538 D HA -0.103 4.545 4.640 0.013 0.000 0.201 538 D C 1.678 177.951 176.300 -0.046 0.000 0.972 538 D CA 1.034 54.998 54.000 -0.060 0.000 0.835 538 D CB -0.003 40.750 40.800 -0.079 0.000 0.966 538 D HN 0.158 nan 8.370 nan 0.000 0.476 539 E N 0.575 120.721 120.200 -0.090 0.000 2.153 539 E HA -0.102 4.255 4.350 0.013 0.000 0.194 539 E C 2.087 178.721 176.600 0.057 0.000 0.988 539 E CA 0.189 56.560 56.400 -0.047 0.000 0.811 539 E CB -0.164 29.434 29.700 -0.169 0.000 0.746 539 E HN 0.226 nan 8.360 nan 0.000 0.466 540 L N 0.719 121.960 121.223 0.030 0.000 2.017 540 L HA -0.229 4.118 4.340 0.013 0.000 0.208 540 L C 1.848 178.787 176.870 0.115 0.000 1.073 540 L CA 1.612 56.597 54.840 0.241 0.000 0.745 540 L CB -0.015 42.212 42.059 0.280 0.000 0.894 540 L HN 0.006 nan 8.230 nan 0.000 0.432 541 K N -1.015 119.409 120.400 0.040 0.000 2.057 541 K HA -0.120 4.208 4.320 0.013 0.000 0.206 541 K C 1.920 178.494 176.600 -0.043 0.000 1.050 541 K CA 1.820 58.092 56.287 -0.025 0.000 0.935 541 K CB -0.264 32.210 32.500 -0.043 0.000 0.715 541 K HN 0.360 nan 8.250 nan 0.000 0.439 542 T N 1.074 115.627 114.554 -0.002 0.000 2.720 542 T HA -0.167 4.191 4.350 0.013 0.000 0.268 542 T C 1.444 176.134 174.700 -0.016 0.000 1.037 542 T CA 1.258 63.356 62.100 -0.004 0.000 1.144 542 T CB -0.303 68.587 68.868 0.035 0.000 0.864 542 T HN 0.182 nan 8.240 nan 0.000 0.444 543 F N 2.329 122.225 119.950 -0.090 0.000 2.113 543 F HA -0.047 4.486 4.527 0.012 0.000 0.297 543 F C 2.442 178.116 175.800 -0.211 0.000 1.103 543 F CA 1.120 59.021 58.000 -0.166 0.000 1.248 543 F CB -0.109 38.715 39.000 -0.294 0.000 0.999 543 F HN -0.131 nan 8.300 nan 0.000 0.475 544 R N 0.568 120.937 120.500 -0.218 0.000 2.117 544 R HA -0.144 4.204 4.340 0.013 0.000 0.243 544 R C 2.109 178.288 176.300 -0.202 0.000 1.143 544 R CA 1.419 57.387 56.100 -0.220 0.000 0.968 544 R CB -1.160 29.046 30.300 -0.157 0.000 0.863 544 R HN 0.395 nan 8.270 nan 0.000 0.444 545 L N 0.578 121.679 121.223 -0.203 0.000 2.622 545 L HA -0.050 4.298 4.340 0.013 0.000 0.233 545 L C 1.648 178.502 176.870 -0.027 0.000 1.156 545 L CA 0.847 55.632 54.840 -0.091 0.000 0.866 545 L CB -0.142 41.853 42.059 -0.105 0.000 0.980 545 L HN 0.078 nan 8.230 nan 0.000 0.448 546 K N -0.499 119.770 120.400 -0.218 0.000 2.353 546 K HA 0.063 4.390 4.320 0.013 0.000 0.195 546 K C 0.934 177.391 176.600 -0.239 0.000 1.031 546 K CA 0.028 56.161 56.287 -0.258 0.000 1.079 546 K CB 0.392 32.614 32.500 -0.463 0.000 0.857 546 K HN 0.297 nan 8.250 nan 0.000 0.535 547 T N -1.305 113.146 114.554 -0.171 0.000 2.860 547 T HA 0.097 4.455 4.350 0.013 0.000 0.299 547 T C 1.032 175.687 174.700 -0.076 0.000 1.045 547 T CA -0.613 61.426 62.100 -0.101 0.000 1.071 547 T CB 1.833 70.704 68.868 0.006 0.000 0.985 547 T HN 0.092 nan 8.240 nan 0.000 0.537 548 R N 0.576 121.001 120.500 -0.125 0.000 2.148 548 R HA 0.042 4.389 4.340 0.013 0.000 0.223 548 R C 0.559 176.695 176.300 -0.273 0.000 1.088 548 R CA 0.927 56.921 56.100 -0.177 0.000 0.985 548 R CB -0.150 30.053 30.300 -0.161 0.000 0.880 548 R HN 0.756 nan 8.270 nan 0.000 0.451 549 S N -1.747 113.814 115.700 -0.232 0.000 2.552 549 S HA 0.277 4.755 4.470 0.013 0.000 0.272 549 S C -1.285 173.245 174.600 -0.117 0.000 1.150 549 S CA -0.815 57.164 58.200 -0.368 0.000 0.849 549 S CB 0.491 63.551 63.200 -0.233 0.000 1.113 549 S HN 0.382 nan 8.310 nan 0.000 0.458 550 W N 2.359 123.649 121.300 -0.015 0.000 2.534 550 W HA 0.864 5.529 4.660 0.008 0.000 0.339 550 W C 0.086 176.612 176.519 0.012 0.000 0.961 550 W CA -0.080 57.266 57.345 0.002 0.000 1.545 550 W CB 0.012 29.474 29.460 0.003 0.000 1.104 550 W HN 1.032 nan 8.180 nan 0.000 0.538 551 A N 0.000 122.847 122.820 0.045 0.000 2.254 551 A HA 0.000 4.328 4.320 0.013 0.000 0.244 551 A CA 0.000 nan 52.037 nan 0.000 0.836 551 A CB 0.000 19.008 19.000 0.013 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486