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 1cwt_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 0.000 176.231 176.300 -0.115 0.000 2.045 374 D CA 0.000 53.879 54.000 -0.202 0.000 0.868 374 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 375 H N 2.059 121.167 119.070 0.065 0.000 2.526 375 H HA 0.349 4.911 4.556 0.011 0.000 0.274 375 H C 0.404 175.769 175.328 0.060 0.000 0.999 375 H CA 0.331 56.411 56.048 0.054 0.000 1.157 375 H CB 0.207 29.993 29.762 0.040 0.000 1.407 375 H HN 0.107 nan 8.280 nan 0.000 0.568 376 R N 0.845 121.436 120.500 0.152 0.000 2.944 376 R HA 0.195 4.542 4.340 0.012 0.000 0.233 376 R C 0.731 177.130 176.300 0.165 0.000 1.346 376 R CA -0.901 55.282 56.100 0.138 0.000 1.082 376 R CB 1.177 31.543 30.300 0.110 0.000 1.434 376 R HN 0.134 nan 8.270 nan 0.000 0.510 377 E N 1.356 121.666 120.200 0.185 0.000 2.405 377 E HA 0.095 4.452 4.350 0.012 0.000 0.253 377 E C -0.375 176.400 176.600 0.292 0.000 1.257 377 E CA -0.197 56.328 56.400 0.209 0.000 0.960 377 E CB 0.397 30.212 29.700 0.193 0.000 1.077 377 E HN 0.331 nan 8.360 nan 0.000 0.512 378 L N 0.448 121.805 121.223 0.223 0.000 2.468 378 L HA 0.334 4.681 4.340 0.012 0.000 0.254 378 L C 1.140 178.045 176.870 0.059 0.000 1.171 378 L CA -0.965 53.960 54.840 0.141 0.000 0.809 378 L CB 0.130 42.273 42.059 0.140 0.000 1.155 378 L HN 0.558 nan 8.230 nan 0.000 0.473 379 I N -1.623 118.746 120.570 -0.335 0.000 3.269 379 I HA 0.227 4.404 4.170 0.012 0.000 0.287 379 I C 1.564 177.493 176.117 -0.313 0.000 1.152 379 I CA -0.056 60.867 61.300 -0.628 0.000 1.263 379 I CB 0.188 37.725 38.000 -0.771 0.000 1.439 379 I HN 0.686 nan 8.210 nan 0.000 0.637 380 G N 1.922 110.529 108.800 -0.322 0.000 2.606 380 G HA2 -0.359 3.608 3.960 0.012 0.000 0.221 380 G HA3 -0.359 3.608 3.960 0.012 0.000 0.221 380 G C 0.860 175.302 174.900 -0.762 0.000 1.152 380 G CA 1.462 46.339 45.100 -0.372 0.000 0.765 380 G HN 0.983 nan 8.290 nan 0.000 0.595 381 D N -1.649 118.364 120.400 -0.645 0.000 2.388 381 D HA 0.094 4.741 4.640 0.012 0.000 0.221 381 D C 0.202 176.132 176.300 -0.616 0.000 1.133 381 D CA -0.987 52.571 54.000 -0.737 0.000 0.831 381 D CB -0.578 39.975 40.800 -0.413 0.000 0.962 381 D HN 0.461 nan 8.370 nan 0.000 0.502 382 Y N 0.007 120.219 120.300 -0.147 0.000 4.079 382 Y HA -0.310 4.246 4.550 0.011 0.000 0.223 382 Y C 1.786 177.625 175.900 -0.101 0.000 1.155 382 Y CA 0.286 58.319 58.100 -0.111 0.000 1.805 382 Y CB -2.963 35.438 38.460 -0.099 0.000 1.571 382 Y HN 0.294 nan 8.280 nan 0.000 0.654 383 S N -0.921 114.745 115.700 -0.057 0.000 2.439 383 S HA 0.194 4.671 4.470 0.012 0.000 0.224 383 S C 0.725 175.302 174.600 -0.037 0.000 1.029 383 S CA 0.807 58.977 58.200 -0.050 0.000 0.946 383 S CB 0.631 63.777 63.200 -0.090 0.000 0.797 383 S HN 0.674 nan 8.310 nan 0.000 0.504 384 K N -0.711 119.651 120.400 -0.062 0.000 2.580 384 K HA 0.745 5.072 4.320 0.012 0.000 0.288 384 K C -1.217 175.339 176.600 -0.074 0.000 1.041 384 K CA -0.890 55.369 56.287 -0.047 0.000 0.855 384 K CB 0.691 33.160 32.500 -0.052 0.000 1.543 384 K HN 0.067 nan 8.250 nan 0.000 0.388 385 A N 0.493 123.292 122.820 -0.034 0.000 2.257 385 A HA 0.648 4.975 4.320 0.012 0.000 0.289 385 A C -0.832 176.728 177.584 -0.040 0.000 1.095 385 A CA -0.636 51.404 52.037 0.004 0.000 0.836 385 A CB -0.207 18.838 19.000 0.075 0.000 1.111 385 A HN 0.430 nan 8.150 nan 0.000 0.497 386 F N 0.256 120.237 119.950 0.050 0.000 2.529 386 F HA 0.133 4.667 4.527 0.012 0.000 0.365 386 F C 1.347 177.194 175.800 0.079 0.000 1.102 386 F CA 0.226 58.279 58.000 0.088 0.000 1.271 386 F CB 0.623 39.704 39.000 0.136 0.000 1.120 386 F HN 0.521 nan 8.300 nan 0.000 0.579 387 L N 3.873 125.225 121.223 0.215 0.000 2.072 387 L HA 0.082 4.429 4.340 0.012 0.000 0.205 387 L C 0.372 177.251 176.870 0.015 0.000 1.079 387 L CA 1.525 56.412 54.840 0.078 0.000 0.752 387 L CB -0.192 41.856 42.059 -0.017 0.000 0.906 387 L HN 0.372 nan 8.230 nan 0.000 0.436 388 L N -0.229 120.993 121.223 -0.002 0.000 2.399 388 L HA 0.284 4.631 4.340 0.012 0.000 0.265 388 L C 0.260 177.101 176.870 -0.049 0.000 1.089 388 L CA -0.617 54.109 54.840 -0.191 0.000 0.802 388 L CB 0.410 42.134 42.059 -0.559 0.000 1.180 388 L HN 0.040 nan 8.230 nan 0.000 0.454 389 Q N 1.207 120.970 119.800 -0.063 0.000 2.313 389 Q HA 0.217 4.564 4.340 0.012 0.000 0.266 389 Q C -0.383 175.600 176.000 -0.029 0.000 0.989 389 Q CA -0.093 55.702 55.803 -0.013 0.000 0.890 389 Q CB 1.259 29.997 28.738 0.000 0.000 1.200 389 Q HN 0.703 nan 8.270 nan 0.000 0.396 390 T N -1.418 113.142 114.554 0.010 0.000 2.918 390 T HA 0.666 5.023 4.350 0.012 0.000 0.286 390 T C 0.162 174.887 174.700 0.042 0.000 1.026 390 T CA -0.912 61.210 62.100 0.036 0.000 1.031 390 T CB 1.386 70.282 68.868 0.047 0.000 1.046 390 T HN 0.400 nan 8.240 nan 0.000 0.479 391 V N -1.076 118.879 119.914 0.070 0.000 3.234 391 V HA 0.731 4.858 4.120 0.012 0.000 0.317 391 V C -0.419 175.685 176.094 0.017 0.000 1.147 391 V CA -1.169 61.154 62.300 0.038 0.000 1.037 391 V CB 1.345 33.188 31.823 0.033 0.000 1.148 391 V HN 0.963 nan 8.190 nan 0.000 0.455 392 D N -0.028 120.343 120.400 -0.049 0.000 2.255 392 D HA 0.645 5.292 4.640 0.012 0.000 0.249 392 D C 0.086 176.185 176.300 -0.335 0.000 1.078 392 D CA 0.783 54.709 54.000 -0.123 0.000 0.896 392 D CB 1.323 42.070 40.800 -0.089 0.000 1.194 392 D HN 1.147 nan 8.370 nan 0.000 0.429 393 G N 1.929 110.381 108.800 -0.579 0.000 2.694 393 G HA2 0.210 4.177 3.960 0.012 0.000 0.290 393 G HA3 0.210 4.177 3.960 0.012 0.000 0.290 393 G C 0.296 174.850 174.900 -0.578 0.000 1.386 393 G CA -0.567 43.843 45.100 -1.150 0.000 0.872 393 G HN 0.521 nan 8.290 nan 0.000 0.475 394 K N -0.660 119.512 120.400 -0.379 0.000 2.074 394 K HA -0.136 4.191 4.320 0.012 0.000 0.209 394 K C 0.182 176.678 176.600 -0.173 0.000 1.048 394 K CA 1.172 57.333 56.287 -0.210 0.000 0.926 394 K CB -0.303 32.075 32.500 -0.204 0.000 0.713 394 K HN 0.555 nan 8.250 nan 0.000 0.444 395 H N 1.449 120.646 119.070 0.213 0.000 2.846 395 H HA 0.089 4.652 4.556 0.011 0.000 0.278 395 H C 0.563 176.015 175.328 0.206 0.000 1.117 395 H CA -0.539 55.634 56.048 0.209 0.000 1.406 395 H CB 1.379 31.282 29.762 0.235 0.000 1.445 395 H HN 0.217 nan 8.280 nan 0.000 0.469 396 Q N 1.999 121.902 119.800 0.171 0.000 2.308 396 Q HA -0.145 4.202 4.340 0.012 0.000 0.209 396 Q C 0.805 176.884 176.000 0.133 0.000 0.985 396 Q CA 1.277 57.151 55.803 0.119 0.000 0.881 396 Q CB 0.111 28.885 28.738 0.061 0.000 0.917 396 Q HN 0.814 nan 8.270 nan 0.000 0.443 397 D N -1.337 119.155 120.400 0.153 0.000 2.368 397 D HA 0.083 4.730 4.640 0.012 0.000 0.218 397 D C 0.397 176.755 176.300 0.096 0.000 1.112 397 D CA -0.062 54.003 54.000 0.108 0.000 0.834 397 D CB 0.038 40.892 40.800 0.091 0.000 0.953 397 D HN 0.108 nan 8.370 nan 0.000 0.505 398 L N -0.052 121.260 121.223 0.149 0.000 2.322 398 L HA 0.432 4.779 4.340 0.012 0.000 0.269 398 L C 0.244 177.161 176.870 0.077 0.000 1.012 398 L CA -1.090 53.780 54.840 0.050 0.000 0.815 398 L CB 1.861 43.894 42.059 -0.044 0.000 1.295 398 L HN -0.304 nan 8.230 nan 0.000 0.438 399 K N 1.726 122.097 120.400 -0.048 0.000 2.213 399 K HA 0.452 4.779 4.320 0.012 0.000 0.270 399 K C -1.343 175.322 176.600 0.109 0.000 1.002 399 K CA -0.414 55.891 56.287 0.029 0.000 0.868 399 K CB 1.459 33.868 32.500 -0.151 0.000 1.093 399 K HN 0.250 nan 8.250 nan 0.000 0.454 400 Y N 2.055 122.429 120.300 0.122 0.000 2.409 400 Y HA 0.489 5.046 4.550 0.011 0.000 0.339 400 Y C 0.627 176.573 175.900 0.076 0.000 1.033 400 Y CA -1.199 56.976 58.100 0.125 0.000 1.094 400 Y CB 1.305 39.820 38.460 0.092 0.000 1.210 400 Y HN 0.440 nan 8.280 nan 0.000 0.456 401 I N -0.601 120.077 120.570 0.179 0.000 2.740 401 I HA 0.837 5.014 4.170 0.012 0.000 0.303 401 I C -0.118 176.036 176.117 0.061 0.000 1.044 401 I CA -0.935 60.379 61.300 0.024 0.000 1.064 401 I CB 2.191 40.089 38.000 -0.170 0.000 1.249 401 I HN 0.512 nan 8.210 nan 0.000 0.433 402 S N 2.547 118.263 115.700 0.027 0.000 2.693 402 S HA 0.564 5.041 4.470 0.012 0.000 0.276 402 S C -1.975 172.662 174.600 0.062 0.000 1.192 402 S CA -1.167 57.065 58.200 0.053 0.000 0.994 402 S CB 1.119 64.339 63.200 0.032 0.000 1.012 402 S HN 0.600 nan 8.310 nan 0.000 0.550 403 P HA -0.035 nan 4.420 nan 0.000 0.220 403 P C 1.260 178.598 177.300 0.063 0.000 1.148 403 P CA 0.966 64.210 63.100 0.241 0.000 0.803 403 P CB 0.071 31.898 31.700 0.211 0.000 0.782 404 E N -0.842 119.358 120.200 -0.001 0.000 2.051 404 E HA -0.126 4.231 4.350 0.012 0.000 0.192 404 E C 1.632 178.180 176.600 -0.087 0.000 0.991 404 E CA 1.528 57.889 56.400 -0.065 0.000 0.799 404 E CB -0.339 29.353 29.700 -0.012 0.000 0.748 404 E HN 0.183 nan 8.360 nan 0.000 0.449 405 T N 1.023 115.544 114.554 -0.055 0.000 2.788 405 T HA -0.187 4.170 4.350 0.012 0.000 0.268 405 T C 1.733 176.357 174.700 -0.126 0.000 1.044 405 T CA 1.335 63.389 62.100 -0.076 0.000 1.139 405 T CB -0.169 68.626 68.868 -0.121 0.000 0.867 405 T HN 0.110 nan 8.240 nan 0.000 0.454 406 M N 1.157 120.693 119.600 -0.107 0.000 2.108 406 M HA -0.053 4.434 4.480 0.012 0.000 0.261 406 M C 1.996 178.191 176.300 -0.176 0.000 1.066 406 M CA 1.391 56.609 55.300 -0.137 0.000 1.107 406 M CB -0.454 32.085 32.600 -0.101 0.000 1.356 406 M HN 0.053 nan 8.290 nan 0.000 0.406 407 V N 0.203 119.970 119.914 -0.246 0.000 2.667 407 V HA -0.141 3.986 4.120 0.012 0.000 0.252 407 V C 2.529 178.456 176.094 -0.278 0.000 1.065 407 V CA 1.411 63.432 62.300 -0.465 0.000 1.083 407 V CB -1.594 29.724 31.823 -0.841 0.000 0.692 407 V HN 0.624 nan 8.190 nan 0.000 0.468 408 A N 0.006 122.735 122.820 -0.151 0.000 1.908 408 A HA -0.175 4.152 4.320 0.012 0.000 0.218 408 A C 2.219 179.810 177.584 0.011 0.000 1.181 408 A CA 1.812 53.827 52.037 -0.036 0.000 0.627 408 A CB -0.470 18.597 19.000 0.111 0.000 0.818 408 A HN 0.496 nan 8.150 nan 0.000 0.445 409 L N -0.931 120.241 121.223 -0.083 0.000 2.072 409 L HA -0.103 4.244 4.340 0.012 0.000 0.205 409 L C 2.487 179.248 176.870 -0.181 0.000 1.079 409 L CA 0.862 55.524 54.840 -0.297 0.000 0.752 409 L CB -0.373 41.163 42.059 -0.872 0.000 0.906 409 L HN 0.354 nan 8.230 nan 0.000 0.436 410 L N -0.485 120.702 121.223 -0.060 0.000 2.191 410 L HA -0.161 4.186 4.340 0.012 0.000 0.212 410 L C 2.266 179.253 176.870 0.196 0.000 1.103 410 L CA 1.592 56.550 54.840 0.196 0.000 0.769 410 L CB -0.595 41.546 42.059 0.136 0.000 0.908 410 L HN 0.441 nan 8.230 nan 0.000 0.438 411 T N -3.993 110.613 114.554 0.086 0.000 3.144 411 T HA 0.274 4.631 4.350 0.012 0.000 0.249 411 T C 1.322 176.066 174.700 0.073 0.000 1.089 411 T CA 0.307 62.470 62.100 0.105 0.000 0.989 411 T CB 0.437 69.344 68.868 0.066 0.000 0.992 411 T HN 0.428 nan 8.240 nan 0.000 0.540 412 G N 1.642 110.494 108.800 0.087 0.000 2.143 412 G HA2 -0.294 3.673 3.960 0.012 0.000 0.248 412 G HA3 -0.294 3.673 3.960 0.012 0.000 0.248 412 G C 0.820 175.716 174.900 -0.007 0.000 0.991 412 G CA 0.298 45.444 45.100 0.077 0.000 0.689 412 G HN 0.460 nan 8.290 nan 0.000 0.522 413 K N -0.497 119.850 120.400 -0.088 0.000 2.209 413 K HA 0.142 4.469 4.320 0.012 0.000 0.204 413 K C 1.334 177.644 176.600 -0.483 0.000 1.048 413 K CA 1.118 57.207 56.287 -0.330 0.000 0.940 413 K CB -0.310 31.891 32.500 -0.500 0.000 0.729 413 K HN 0.542 nan 8.250 nan 0.000 0.451 414 F N -0.334 119.585 119.950 -0.052 0.000 2.708 414 F HA 0.146 4.681 4.527 0.012 0.000 0.300 414 F C 1.475 177.277 175.800 0.003 0.000 1.118 414 F CA -0.272 57.706 58.000 -0.036 0.000 1.307 414 F CB -0.083 38.874 39.000 -0.071 0.000 0.986 414 F HN -0.090 nan 8.300 nan 0.000 0.522 415 S N -0.512 115.264 115.700 0.126 0.000 2.465 415 S HA -0.218 4.259 4.470 0.012 0.000 0.241 415 S C 1.851 176.509 174.600 0.097 0.000 1.000 415 S CA 1.348 59.621 58.200 0.121 0.000 0.964 415 S CB -0.326 62.930 63.200 0.094 0.000 0.763 415 S HN 0.417 nan 8.310 nan 0.000 0.512 416 N N 1.141 119.887 118.700 0.076 0.000 2.270 416 N HA 0.147 4.894 4.740 0.012 0.000 0.181 416 N C 1.530 177.087 175.510 0.078 0.000 1.016 416 N CA 1.493 54.580 53.050 0.061 0.000 0.870 416 N CB -0.124 38.387 38.487 0.040 0.000 0.979 416 N HN 0.541 nan 8.380 nan 0.000 0.431 417 I N -0.179 120.460 120.570 0.114 0.000 3.445 417 I HA 0.038 4.215 4.170 0.012 0.000 0.288 417 I C 0.118 176.302 176.117 0.111 0.000 1.198 417 I CA 0.206 61.572 61.300 0.110 0.000 1.417 417 I CB 0.653 38.733 38.000 0.133 0.000 1.205 417 I HN -0.268 nan 8.210 nan 0.000 0.448 418 V N 2.057 122.058 119.914 0.145 0.000 2.385 418 V HA 0.032 4.159 4.120 0.012 0.000 0.269 418 V C 0.566 176.761 176.094 0.168 0.000 1.043 418 V CA 0.106 62.495 62.300 0.149 0.000 0.906 418 V CB 1.288 33.203 31.823 0.154 0.000 0.995 418 V HN 0.182 nan 8.190 nan 0.000 0.467 419 D N 3.600 124.081 120.400 0.136 0.000 2.137 419 D HA 0.043 4.690 4.640 0.012 0.000 0.202 419 D C 0.550 176.928 176.300 0.130 0.000 0.970 419 D CA 1.298 55.366 54.000 0.113 0.000 0.837 419 D CB 0.400 41.245 40.800 0.075 0.000 0.981 419 D HN 0.549 nan 8.370 nan 0.000 0.475 420 K N -1.148 119.345 120.400 0.155 0.000 2.542 420 K HA 0.379 4.706 4.320 0.012 0.000 0.259 420 K C -1.543 175.189 176.600 0.220 0.000 0.932 420 K CA -0.767 55.588 56.287 0.114 0.000 0.820 420 K CB 2.272 34.802 32.500 0.049 0.000 1.345 420 K HN 0.008 nan 8.250 nan 0.000 0.432 421 F N -0.373 119.604 119.950 0.045 0.000 2.562 421 F HA 0.632 5.166 4.527 0.011 0.000 0.319 421 F C -1.023 174.782 175.800 0.009 0.000 1.154 421 F CA -1.284 56.733 58.000 0.028 0.000 0.931 421 F CB 0.759 39.770 39.000 0.018 0.000 1.198 421 F HN 0.049 nan 8.300 nan 0.000 0.444 422 V N 4.988 124.911 119.914 0.016 0.000 2.439 422 V HA 0.405 4.532 4.120 0.012 0.000 0.282 422 V C 0.246 176.294 176.094 -0.077 0.000 1.039 422 V CA -0.708 61.543 62.300 -0.081 0.000 0.913 422 V CB 1.519 33.297 31.823 -0.074 0.000 0.983 422 V HN 0.745 nan 8.190 nan 0.000 0.460 423 I N 4.994 125.522 120.570 -0.070 0.000 2.304 423 I HA 0.322 4.499 4.170 0.012 0.000 0.291 423 I C -0.361 175.665 176.117 -0.152 0.000 1.018 423 I CA -0.499 60.773 61.300 -0.046 0.000 1.260 423 I CB 1.559 39.596 38.000 0.062 0.000 1.390 423 I HN 0.276 nan 8.210 nan 0.000 0.475 424 V N 5.458 125.198 119.914 -0.290 0.000 2.318 424 V HA 0.157 4.284 4.120 0.012 0.000 0.271 424 V C -0.055 175.855 176.094 -0.305 0.000 1.030 424 V CA -0.439 61.643 62.300 -0.364 0.000 0.844 424 V CB 1.239 32.695 31.823 -0.612 0.000 1.015 424 V HN 0.618 nan 8.190 nan 0.000 0.460 425 D N 3.888 124.104 120.400 -0.307 0.000 2.347 425 D HA 0.172 4.819 4.640 0.012 0.000 0.235 425 D C 0.548 176.643 176.300 -0.340 0.000 1.149 425 D CA -0.317 53.388 54.000 -0.492 0.000 0.850 425 D CB 1.424 42.116 40.800 -0.179 0.000 1.061 425 D HN 0.571 nan 8.370 nan 0.000 0.487 426 C N 4.667 123.788 119.300 -0.297 0.000 2.559 426 C HA 0.239 4.706 4.460 0.012 0.000 0.300 426 C C 1.248 176.125 174.990 -0.188 0.000 1.288 426 C CA -0.487 58.438 59.018 -0.153 0.000 1.699 426 C CB -1.518 26.198 27.740 -0.041 0.000 1.819 426 C HN 0.393 nan 8.230 nan 0.000 0.600 427 R N 0.164 120.498 120.500 -0.276 0.000 2.637 427 R HA 0.310 4.657 4.340 0.012 0.000 0.269 427 R C -0.552 175.531 176.300 -0.362 0.000 1.089 427 R CA -0.296 55.582 56.100 -0.369 0.000 1.177 427 R CB 0.358 30.452 30.300 -0.344 0.000 1.091 427 R HN 0.274 nan 8.270 nan 0.000 0.540 428 Y N 1.075 121.057 120.300 -0.530 0.000 2.397 428 Y HA 0.070 4.626 4.550 0.010 0.000 0.335 428 Y C -1.336 174.100 175.900 -0.775 0.000 1.213 428 Y CA -2.493 55.098 58.100 -0.850 0.000 1.391 428 Y CB -0.311 37.600 38.460 -0.914 0.000 1.293 428 Y HN 0.497 nan 8.280 nan 0.000 0.557 429 P HA -0.262 nan 4.420 nan 0.000 0.216 429 P C 1.290 178.487 177.300 -0.172 0.000 1.154 429 P CA 2.316 65.239 63.100 -0.294 0.000 0.865 429 P CB -0.250 31.327 31.700 -0.205 0.000 0.789 430 Y N -0.012 120.194 120.300 -0.157 0.000 2.181 430 Y HA -0.133 4.423 4.550 0.010 0.000 0.288 430 Y C 2.062 177.775 175.900 -0.311 0.000 1.146 430 Y CA 1.102 59.066 58.100 -0.227 0.000 1.164 430 Y CB -1.814 36.471 38.460 -0.292 0.000 0.982 430 Y HN -0.011 nan 8.280 nan 0.000 0.515 431 E N -0.190 119.580 120.200 -0.717 0.000 2.058 431 E HA -0.264 4.093 4.350 0.012 0.000 0.194 431 E C 2.004 178.425 176.600 -0.297 0.000 0.997 431 E CA 1.714 57.808 56.400 -0.510 0.000 0.801 431 E CB -0.515 28.828 29.700 -0.594 0.000 0.746 431 E HN 0.685 nan 8.360 nan 0.000 0.450 432 Y N 1.829 121.909 120.300 -0.367 0.000 2.145 432 Y HA -0.221 4.336 4.550 0.011 0.000 0.286 432 Y C 1.913 177.749 175.900 -0.106 0.000 1.145 432 Y CA 1.865 59.813 58.100 -0.253 0.000 1.148 432 Y CB 0.026 38.317 38.460 -0.282 0.000 0.981 432 Y HN -0.012 nan 8.280 nan 0.000 0.507 433 E N -0.367 119.867 120.200 0.056 0.000 2.160 433 E HA -0.191 4.166 4.350 0.012 0.000 0.195 433 E C 2.275 178.822 176.600 -0.088 0.000 0.991 433 E CA 0.955 57.368 56.400 0.022 0.000 0.810 433 E CB -0.489 29.246 29.700 0.058 0.000 0.742 433 E HN 0.670 nan 8.360 nan 0.000 0.466 434 G N 0.354 109.055 108.800 -0.165 0.000 2.509 434 G HA2 0.112 4.079 3.960 0.012 0.000 0.218 434 G HA3 0.112 4.079 3.960 0.012 0.000 0.218 434 G C 0.542 175.310 174.900 -0.219 0.000 1.124 434 G CA 0.480 45.464 45.100 -0.194 0.000 0.776 434 G HN 0.406 nan 8.290 nan 0.000 0.547 435 G N -0.070 108.551 108.800 -0.298 0.000 2.196 435 G HA2 0.420 4.387 3.960 0.012 0.000 0.215 435 G HA3 0.420 4.387 3.960 0.012 0.000 0.215 435 G C -0.916 173.639 174.900 -0.575 0.000 1.640 435 G CA -0.325 44.558 45.100 -0.360 0.000 0.946 435 G HN 0.769 nan 8.290 nan 0.000 0.710 436 H N 0.844 119.667 119.070 -0.412 0.000 2.941 436 H HA 0.674 5.237 4.556 0.011 0.000 0.344 436 H C -0.479 174.890 175.328 0.069 0.000 1.235 436 H CA -1.180 54.638 56.048 -0.384 0.000 1.149 436 H CB 1.619 30.946 29.762 -0.725 0.000 1.885 436 H HN 0.451 nan 8.280 nan 0.000 0.558 437 I N 1.749 122.508 120.570 0.314 0.000 2.556 437 I HA 0.045 4.222 4.170 0.012 0.000 0.284 437 I C 0.552 176.825 176.117 0.260 0.000 1.114 437 I CA -0.254 61.195 61.300 0.248 0.000 1.418 437 I CB 0.497 38.523 38.000 0.043 0.000 1.394 437 I HN 0.279 nan 8.210 nan 0.000 0.552 438 K N 4.040 124.569 120.400 0.215 0.000 2.524 438 K HA -0.011 4.316 4.320 0.012 0.000 0.279 438 K C 1.027 177.741 176.600 0.190 0.000 0.993 438 K CA 1.265 57.668 56.287 0.194 0.000 1.030 438 K CB 0.211 32.818 32.500 0.178 0.000 0.891 438 K HN 1.013 nan 8.250 nan 0.000 0.488 439 T N -2.082 112.569 114.554 0.162 0.000 7.113 439 T HA -0.229 4.128 4.350 0.012 0.000 0.290 439 T C 0.323 175.060 174.700 0.061 0.000 2.138 439 T CA 0.466 62.617 62.100 0.085 0.000 3.555 439 T CB -1.516 67.364 68.868 0.020 0.000 1.347 439 T HN 0.771 nan 8.240 nan 0.000 0.958 440 A N 0.875 123.768 122.820 0.120 0.000 2.425 440 A HA 0.676 5.003 4.320 0.012 0.000 0.242 440 A C 0.597 178.191 177.584 0.017 0.000 1.077 440 A CA 0.299 52.383 52.037 0.078 0.000 0.781 440 A CB 0.997 20.101 19.000 0.174 0.000 1.020 440 A HN 1.536 nan 8.150 nan 0.000 0.494 441 V N 2.717 122.553 119.914 -0.129 0.000 2.483 441 V HA 0.349 4.476 4.120 0.012 0.000 0.295 441 V C 0.122 175.942 176.094 -0.456 0.000 1.035 441 V CA -0.876 61.228 62.300 -0.326 0.000 0.896 441 V CB 1.475 32.975 31.823 -0.537 0.000 0.986 441 V HN 0.976 nan 8.190 nan 0.000 0.447 442 N N 5.844 124.106 118.700 -0.731 0.000 2.426 442 N HA 0.444 5.191 4.740 0.012 0.000 0.257 442 N C -1.119 174.085 175.510 -0.510 0.000 1.002 442 N CA -0.481 52.097 53.050 -0.786 0.000 0.942 442 N CB 0.697 38.340 38.487 -1.407 0.000 1.112 442 N HN 0.669 nan 8.380 nan 0.000 0.499 443 L N 6.304 127.314 121.223 -0.355 0.000 2.480 443 L HA 0.351 4.698 4.340 0.012 0.000 0.253 443 L C -1.722 175.094 176.870 -0.090 0.000 1.324 443 L CA -1.290 53.420 54.840 -0.217 0.000 0.916 443 L CB 1.644 43.571 42.059 -0.220 0.000 1.160 443 L HN 0.468 nan 8.230 nan 0.000 0.503 444 P HA -0.037 nan 4.420 nan 0.000 0.220 444 P C 0.407 177.804 177.300 0.162 0.000 1.152 444 P CA 0.845 63.993 63.100 0.080 0.000 0.812 444 P CB 0.652 32.415 31.700 0.106 0.000 0.792 445 L N 0.153 121.454 121.223 0.130 0.000 2.307 445 L HA 0.260 4.607 4.340 0.012 0.000 0.282 445 L C 1.898 178.771 176.870 0.005 0.000 1.051 445 L CA -0.633 54.245 54.840 0.064 0.000 0.804 445 L CB 1.062 43.141 42.059 0.033 0.000 1.197 445 L HN -0.182 nan 8.230 nan 0.000 0.431 446 E N 2.172 122.318 120.200 -0.091 0.000 2.086 446 E HA -0.287 4.070 4.350 0.012 0.000 0.200 446 E C 1.986 178.593 176.600 0.012 0.000 1.012 446 E CA 2.065 58.339 56.400 -0.210 0.000 0.812 446 E CB 0.088 29.452 29.700 -0.559 0.000 0.743 446 E HN 0.594 nan 8.360 nan 0.000 0.453 447 R N 0.836 121.335 120.500 -0.001 0.000 2.073 447 R HA -0.143 4.204 4.340 0.012 0.000 0.234 447 R C 1.670 178.022 176.300 0.087 0.000 1.134 447 R CA 1.688 57.823 56.100 0.059 0.000 0.952 447 R CB -0.548 29.765 30.300 0.021 0.000 0.850 447 R HN 0.098 nan 8.270 nan 0.000 0.433 448 D N 1.762 122.200 120.400 0.063 0.000 2.097 448 D HA -0.133 4.514 4.640 0.012 0.000 0.195 448 D C 2.102 178.471 176.300 0.114 0.000 0.989 448 D CA 1.760 55.802 54.000 0.069 0.000 0.827 448 D CB -0.384 40.432 40.800 0.026 0.000 0.966 448 D HN 0.402 nan 8.370 nan 0.000 0.456 449 A N 1.066 123.958 122.820 0.120 0.000 1.883 449 A HA -0.255 4.072 4.320 0.012 0.000 0.217 449 A C 2.168 179.885 177.584 0.223 0.000 1.186 449 A CA 2.052 54.191 52.037 0.170 0.000 0.624 449 A CB -0.755 18.373 19.000 0.213 0.000 0.822 449 A HN 0.290 nan 8.150 nan 0.000 0.444 450 E N -0.248 120.101 120.200 0.248 0.000 2.085 450 E HA -0.203 4.154 4.350 0.012 0.000 0.194 450 E C 2.199 178.886 176.600 0.145 0.000 0.994 450 E CA 1.610 58.137 56.400 0.212 0.000 0.801 450 E CB -0.192 29.657 29.700 0.248 0.000 0.743 450 E HN 0.623 nan 8.360 nan 0.000 0.453 451 S N -0.769 115.015 115.700 0.140 0.000 2.355 451 S HA -0.174 4.303 4.470 0.012 0.000 0.222 451 S C 1.835 176.504 174.600 0.115 0.000 1.031 451 S CA 1.108 59.371 58.200 0.105 0.000 0.993 451 S CB -0.561 62.697 63.200 0.096 0.000 0.859 451 S HN 0.467 nan 8.310 nan 0.000 0.453 452 F N 1.587 121.540 119.950 0.004 0.000 2.134 452 F HA 0.084 4.619 4.527 0.012 0.000 0.299 452 F C 1.850 177.642 175.800 -0.014 0.000 1.097 452 F CA 1.664 59.654 58.000 -0.017 0.000 1.264 452 F CB -0.083 38.896 39.000 -0.035 0.000 1.001 452 F HN 0.220 nan 8.300 nan 0.000 0.479 453 L N -0.998 120.336 121.223 0.186 0.000 2.253 453 L HA -0.002 4.345 4.340 0.012 0.000 0.205 453 L C 1.851 178.792 176.870 0.119 0.000 1.078 453 L CA 0.587 55.506 54.840 0.132 0.000 0.805 453 L CB -0.315 41.802 42.059 0.097 0.000 0.963 453 L HN 0.115 nan 8.230 nan 0.000 0.459 454 L N -1.114 120.151 121.223 0.071 0.000 2.556 454 L HA 0.083 4.430 4.340 0.012 0.000 0.226 454 L C 2.339 179.155 176.870 -0.090 0.000 1.089 454 L CA 0.151 54.986 54.840 -0.007 0.000 0.864 454 L CB -0.021 42.084 42.059 0.077 0.000 1.067 454 L HN 0.100 nan 8.230 nan 0.000 0.477 455 K N -0.066 120.298 120.400 -0.060 0.000 2.007 455 K HA 0.004 4.331 4.320 0.012 0.000 0.206 455 K C 0.675 177.199 176.600 -0.127 0.000 1.047 455 K CA 0.841 57.087 56.287 -0.067 0.000 0.937 455 K CB 0.185 32.662 32.500 -0.039 0.000 0.718 455 K HN -0.009 nan 8.250 nan 0.000 0.438 456 S N 1.595 117.199 115.700 -0.160 0.000 2.542 456 S HA 0.318 4.795 4.470 0.012 0.000 0.245 456 S C -2.674 171.784 174.600 -0.238 0.000 1.325 456 S CA -1.664 56.420 58.200 -0.193 0.000 1.176 456 S CB 1.124 64.233 63.200 -0.152 0.000 1.045 456 S HN -0.013 nan 8.310 nan 0.000 0.481 457 P HA 0.184 nan 4.420 nan 0.000 0.267 457 P C -0.679 176.510 177.300 -0.185 0.000 1.200 457 P CA -0.179 62.702 63.100 -0.365 0.000 0.772 457 P CB 0.357 31.537 31.700 -0.867 0.000 0.855 458 I N 1.520 122.075 120.570 -0.025 0.000 2.322 458 I HA 0.343 4.520 4.170 0.012 0.000 0.292 458 I C 0.657 176.780 176.117 0.010 0.000 1.060 458 I CA -0.097 61.206 61.300 0.007 0.000 1.309 458 I CB 0.350 38.399 38.000 0.081 0.000 1.415 458 I HN 0.310 nan 8.210 nan 0.000 0.492 459 A N 8.481 131.284 122.820 -0.029 0.000 2.325 459 A HA 0.848 5.175 4.320 0.012 0.000 0.333 459 A C -2.553 175.031 177.584 0.001 0.000 1.155 459 A CA -1.662 50.362 52.037 -0.023 0.000 0.814 459 A CB 0.529 19.507 19.000 -0.037 0.000 1.206 459 A HN 0.393 nan 8.150 nan 0.000 0.482 460 P HA 0.278 nan 4.420 nan 0.000 0.274 460 P C 0.293 177.598 177.300 0.009 0.000 1.231 460 P CA -0.475 62.637 63.100 0.020 0.000 0.790 460 P CB 0.631 32.346 31.700 0.025 0.000 0.951 461 C N -0.278 119.030 119.300 0.014 0.000 2.456 461 C HA 0.066 4.534 4.460 0.012 0.000 0.279 461 C C 1.396 176.392 174.990 0.009 0.000 1.427 461 C CA 0.662 59.685 59.018 0.008 0.000 1.778 461 C CB -1.055 26.691 27.740 0.011 0.000 1.842 461 C HN 0.620 nan 8.230 nan 0.000 0.531 462 S N -0.654 115.054 115.700 0.014 0.000 2.513 462 S HA 0.506 4.983 4.470 0.012 0.000 0.299 462 S C 0.446 175.052 174.600 0.009 0.000 1.087 462 S CA -0.704 57.503 58.200 0.012 0.000 1.012 462 S CB 0.819 64.030 63.200 0.019 0.000 1.044 462 S HN 0.372 nan 8.310 nan 0.000 0.485 463 L N 2.612 123.837 121.223 0.004 0.000 2.083 463 L HA -0.066 4.281 4.340 0.012 0.000 0.209 463 L C 1.312 178.183 176.870 0.001 0.000 1.083 463 L CA 1.593 56.432 54.840 -0.002 0.000 0.752 463 L CB -0.372 41.684 42.059 -0.004 0.000 0.899 463 L HN 0.732 nan 8.230 nan 0.000 0.433 464 D N -0.124 120.280 120.400 0.007 0.000 2.117 464 D HA -0.089 4.558 4.640 0.012 0.000 0.198 464 D C 0.888 177.199 176.300 0.018 0.000 0.982 464 D CA 1.009 55.015 54.000 0.011 0.000 0.828 464 D CB 0.061 40.870 40.800 0.015 0.000 0.967 464 D HN 0.245 nan 8.370 nan 0.000 0.464 465 K N 0.480 120.895 120.400 0.026 0.000 2.180 465 K HA 0.370 4.697 4.320 0.012 0.000 0.251 465 K C 0.368 176.990 176.600 0.036 0.000 1.014 465 K CA -0.138 56.173 56.287 0.039 0.000 0.913 465 K CB 0.995 33.526 32.500 0.052 0.000 1.008 465 K HN -0.066 nan 8.250 nan 0.000 0.490 466 R N -0.019 120.512 120.500 0.052 0.000 2.856 466 R HA 0.508 4.855 4.340 0.012 0.000 0.258 466 R C -1.138 175.213 176.300 0.085 0.000 1.066 466 R CA -0.980 55.150 56.100 0.051 0.000 1.045 466 R CB 1.742 32.069 30.300 0.045 0.000 1.178 466 R HN 0.292 nan 8.270 nan 0.000 0.499 467 V N 3.000 122.971 119.914 0.095 0.000 2.448 467 V HA 0.590 4.717 4.120 0.012 0.000 0.295 467 V C -0.948 175.250 176.094 0.172 0.000 1.025 467 V CA -0.488 61.898 62.300 0.144 0.000 0.859 467 V CB 1.210 33.129 31.823 0.160 0.000 0.988 467 V HN 0.567 nan 8.190 nan 0.000 0.431 468 I N 6.490 127.182 120.570 0.202 0.000 2.730 468 I HA 0.495 4.672 4.170 0.012 0.000 0.298 468 I C -0.955 175.269 176.117 0.177 0.000 1.089 468 I CA -0.706 60.716 61.300 0.204 0.000 1.041 468 I CB 2.359 40.495 38.000 0.227 0.000 1.235 468 I HN 0.406 nan 8.210 nan 0.000 0.423 469 L N 6.089 127.386 121.223 0.124 0.000 2.346 469 L HA 0.623 4.970 4.340 0.012 0.000 0.276 469 L C -1.019 175.870 176.870 0.031 0.000 1.006 469 L CA -0.733 54.088 54.840 -0.033 0.000 0.817 469 L CB 2.137 44.103 42.059 -0.155 0.000 1.272 469 L HN 0.420 nan 8.230 nan 0.000 0.421 470 I N 2.372 122.883 120.570 -0.098 0.000 2.447 470 I HA 0.378 4.555 4.170 0.012 0.000 0.287 470 I C -0.822 175.180 176.117 -0.192 0.000 1.023 470 I CA -0.034 61.271 61.300 0.009 0.000 1.083 470 I CB 1.791 39.836 38.000 0.075 0.000 1.245 470 I HN 0.254 nan 8.210 nan 0.000 0.434 471 F N 4.991 124.974 119.950 0.055 0.000 2.450 471 F HA 0.621 5.155 4.527 0.012 0.000 0.332 471 F C 0.212 176.061 175.800 0.081 0.000 1.093 471 F CA -0.264 57.744 58.000 0.013 0.000 1.003 471 F CB 1.318 40.300 39.000 -0.030 0.000 1.151 471 F HN 0.562 nan 8.300 nan 0.000 0.474 472 H N 0.096 119.248 119.070 0.137 0.000 3.014 472 H HA 0.692 5.255 4.556 0.012 0.000 0.337 472 H C -1.015 174.352 175.328 0.065 0.000 1.320 472 H CA -1.450 54.653 56.048 0.092 0.000 1.128 472 H CB 1.047 30.836 29.762 0.046 0.000 1.862 472 H HN 0.749 nan 8.280 nan 0.000 0.536 473 C N 0.584 119.961 119.300 0.128 0.000 4.337 473 C HA 0.522 4.989 4.460 0.012 0.000 0.261 473 C C 1.540 176.600 174.990 0.118 0.000 4.123 473 C CA 0.146 59.161 59.018 -0.004 0.000 1.751 473 C CB 0.834 28.559 27.740 -0.026 0.000 4.928 473 C HN 1.050 nan 8.230 nan 0.000 0.515 474 E N -0.164 120.004 120.200 -0.054 0.000 2.060 474 E HA 0.083 4.440 4.350 0.012 0.000 0.189 474 E C 1.162 177.519 176.600 -0.406 0.000 0.974 474 E CA 1.348 57.589 56.400 -0.265 0.000 0.808 474 E CB -0.072 29.312 29.700 -0.526 0.000 0.768 474 E HN 0.700 nan 8.360 nan 0.000 0.453 475 F N -0.451 119.590 119.950 0.151 0.000 2.706 475 F HA 0.356 4.891 4.527 0.013 0.000 0.308 475 F C 0.723 176.623 175.800 0.167 0.000 1.095 475 F CA -0.150 57.936 58.000 0.144 0.000 1.244 475 F CB 0.819 39.892 39.000 0.122 0.000 1.063 475 F HN -0.223 nan 8.300 nan 0.000 0.582 476 S N 0.325 116.200 115.700 0.292 0.000 3.641 476 S HA -0.250 4.227 4.470 0.012 0.000 0.346 476 S C 1.577 176.371 174.600 0.323 0.000 1.074 476 S CA 0.825 59.192 58.200 0.279 0.000 1.026 476 S CB -1.438 61.939 63.200 0.295 0.000 0.908 476 S HN 0.517 nan 8.310 nan 0.000 0.479 477 S N -1.237 114.654 115.700 0.319 0.000 2.545 477 S HA 0.288 4.765 4.470 0.012 0.000 0.232 477 S C 1.302 176.070 174.600 0.281 0.000 1.070 477 S CA 0.864 59.248 58.200 0.305 0.000 0.923 477 S CB 0.266 63.611 63.200 0.243 0.000 0.806 477 S HN 0.441 nan 8.310 nan 0.000 0.506 478 E N 0.547 120.871 120.200 0.208 0.000 3.100 478 E HA 0.408 4.765 4.350 0.012 0.000 0.191 478 E C 2.105 178.753 176.600 0.080 0.000 1.097 478 E CA 0.179 56.669 56.400 0.150 0.000 1.339 478 E CB -0.066 29.719 29.700 0.141 0.000 1.330 478 E HN 0.218 nan 8.360 nan 0.000 0.511 479 R N 0.181 120.724 120.500 0.070 0.000 2.080 479 R HA -0.064 4.283 4.340 0.012 0.000 0.236 479 R C 2.269 178.573 176.300 0.007 0.000 1.137 479 R CA 1.601 57.720 56.100 0.032 0.000 0.943 479 R CB -0.694 29.602 30.300 -0.006 0.000 0.846 479 R HN 0.240 nan 8.270 nan 0.000 0.431 480 G N 1.463 110.277 108.800 0.023 0.000 2.453 480 G HA2 -0.181 3.786 3.960 0.012 0.000 0.215 480 G HA3 -0.181 3.786 3.960 0.012 0.000 0.215 480 G C -0.958 173.892 174.900 -0.083 0.000 1.201 480 G CA 0.519 45.638 45.100 0.032 0.000 0.784 480 G HN 0.254 nan 8.290 nan 0.000 0.545 481 P HA -0.089 nan 4.420 nan 0.000 0.216 481 P C 2.047 179.190 177.300 -0.263 0.000 1.150 481 P CA 1.013 63.966 63.100 -0.245 0.000 0.843 481 P CB -0.019 31.473 31.700 -0.345 0.000 0.787 482 R N -1.445 118.954 120.500 -0.169 0.000 2.066 482 R HA -0.077 4.270 4.340 0.012 0.000 0.232 482 R C 2.219 178.446 176.300 -0.121 0.000 1.131 482 R CA 1.397 57.428 56.100 -0.117 0.000 0.955 482 R CB -1.138 29.131 30.300 -0.051 0.000 0.851 482 R HN 0.221 nan 8.270 nan 0.000 0.432 483 M N 0.642 120.148 119.600 -0.157 0.000 2.117 483 M HA -0.169 4.318 4.480 0.012 0.000 0.262 483 M C 2.422 178.411 176.300 -0.519 0.000 1.065 483 M CA 1.442 56.638 55.300 -0.173 0.000 1.114 483 M CB -0.669 31.895 32.600 -0.059 0.000 1.361 483 M HN 0.202 nan 8.290 nan 0.000 0.408 484 C N 0.357 119.087 119.300 -0.950 0.000 2.413 484 C HA -0.187 4.280 4.460 0.012 0.000 0.277 484 C C 2.752 177.471 174.990 -0.450 0.000 1.228 484 C CA 1.491 59.836 59.018 -1.122 0.000 1.731 484 C CB -0.981 26.303 27.740 -0.761 0.000 2.042 484 C HN 0.598 nan 8.230 nan 0.000 0.468 485 R N -0.983 119.355 120.500 -0.270 0.000 2.120 485 R HA -0.118 4.229 4.340 0.012 0.000 0.234 485 R C 2.074 178.350 176.300 -0.040 0.000 1.123 485 R CA 1.858 57.884 56.100 -0.124 0.000 0.975 485 R CB -0.633 29.615 30.300 -0.086 0.000 0.866 485 R HN 0.679 nan 8.270 nan 0.000 0.446 486 F N 1.540 121.398 119.950 -0.154 0.000 2.084 486 F HA -0.139 4.396 4.527 0.012 0.000 0.296 486 F C 1.976 177.749 175.800 -0.046 0.000 1.111 486 F CA 1.207 59.158 58.000 -0.081 0.000 1.224 486 F CB -0.119 38.839 39.000 -0.069 0.000 0.991 486 F HN -0.167 nan 8.300 nan 0.000 0.471 487 I N 0.756 121.227 120.570 -0.166 0.000 2.264 487 I HA -0.261 3.916 4.170 0.012 0.000 0.248 487 I C 2.463 178.498 176.117 -0.136 0.000 1.111 487 I CA 1.396 62.588 61.300 -0.180 0.000 1.382 487 I CB -1.314 36.720 38.000 0.056 0.000 1.060 487 I HN 0.207 nan 8.210 nan 0.000 0.418 488 R N 2.124 122.559 120.500 -0.107 0.000 2.081 488 R HA -0.204 4.143 4.340 0.012 0.000 0.235 488 R C 2.161 178.411 176.300 -0.083 0.000 1.131 488 R CA 1.969 58.035 56.100 -0.058 0.000 0.960 488 R CB -0.509 29.766 30.300 -0.041 0.000 0.856 488 R HN 0.595 nan 8.270 nan 0.000 0.436 489 E N 0.075 120.197 120.200 -0.131 0.000 2.085 489 E HA -0.231 4.126 4.350 0.012 0.000 0.194 489 E C 1.765 178.270 176.600 -0.158 0.000 0.994 489 E CA 1.178 57.505 56.400 -0.122 0.000 0.801 489 E CB -0.312 29.346 29.700 -0.071 0.000 0.743 489 E HN 0.217 nan 8.360 nan 0.000 0.453 490 R N 0.705 121.031 120.500 -0.291 0.000 2.115 490 R HA -0.058 4.289 4.340 0.012 0.000 0.226 490 R C 1.827 178.083 176.300 -0.073 0.000 1.100 490 R CA 1.327 57.294 56.100 -0.221 0.000 0.980 490 R CB -0.616 29.471 30.300 -0.356 0.000 0.875 490 R HN 0.297 nan 8.270 nan 0.000 0.445 491 D N 0.916 121.297 120.400 -0.033 0.000 2.117 491 D HA -0.119 4.528 4.640 0.012 0.000 0.197 491 D C 1.931 178.208 176.300 -0.040 0.000 0.987 491 D CA 0.961 54.982 54.000 0.036 0.000 0.829 491 D CB 0.178 41.029 40.800 0.084 0.000 0.961 491 D HN -0.040 nan 8.370 nan 0.000 0.460 492 R N 0.375 120.853 120.500 -0.037 0.000 2.073 492 R HA -0.025 4.322 4.340 0.012 0.000 0.234 492 R C 2.277 178.567 176.300 -0.017 0.000 1.134 492 R CA 1.152 57.241 56.100 -0.018 0.000 0.952 492 R CB -1.078 29.230 30.300 0.012 0.000 0.850 492 R HN 0.189 nan 8.270 nan 0.000 0.433 493 A N 0.850 123.656 122.820 -0.024 0.000 1.986 493 A HA -0.136 4.191 4.320 0.012 0.000 0.220 493 A C 2.063 179.639 177.584 -0.013 0.000 1.171 493 A CA 1.936 53.962 52.037 -0.018 0.000 0.640 493 A CB -0.405 18.580 19.000 -0.025 0.000 0.811 493 A HN 0.270 nan 8.150 nan 0.000 0.451 494 V N -3.639 116.266 119.914 -0.015 0.000 3.542 494 V HA 0.324 4.451 4.120 0.012 0.000 0.296 494 V C -0.017 176.046 176.094 -0.052 0.000 1.364 494 V CA -0.381 61.918 62.300 -0.001 0.000 1.118 494 V CB -0.694 31.167 31.823 0.064 0.000 0.972 494 V HN 0.387 nan 8.190 nan 0.000 0.430 495 N N 0.465 119.108 118.700 -0.095 0.000 2.469 495 N HA 0.409 5.156 4.740 0.012 0.000 0.286 495 N C -1.395 174.069 175.510 -0.077 0.000 1.275 495 N CA -0.551 52.405 53.050 -0.156 0.000 0.790 495 N CB 2.103 40.423 38.487 -0.279 0.000 1.446 495 N HN 0.289 nan 8.380 nan 0.000 0.501 496 D N 1.096 121.449 120.400 -0.077 0.000 2.277 496 D HA 0.050 4.697 4.640 0.012 0.000 0.249 496 D C -0.349 175.956 176.300 0.007 0.000 1.134 496 D CA 0.053 54.045 54.000 -0.014 0.000 0.863 496 D CB 0.939 41.727 40.800 -0.020 0.000 1.143 496 D HN 0.366 nan 8.370 nan 0.000 0.458 497 Y N 4.866 125.132 120.300 -0.057 0.000 2.717 497 Y HA 0.028 4.585 4.550 0.012 0.000 0.330 497 Y C -1.337 174.550 175.900 -0.022 0.000 1.217 497 Y CA -0.618 57.459 58.100 -0.038 0.000 1.506 497 Y CB 0.768 39.223 38.460 -0.007 0.000 1.268 497 Y HN 0.286 nan 8.280 nan 0.000 0.561 498 P HA 0.220 nan 4.420 nan 0.000 0.274 498 P C -0.785 176.227 177.300 -0.479 0.000 1.673 498 P CA -0.189 62.393 63.100 -0.864 0.000 1.193 498 P CB 0.359 31.410 31.700 -1.081 0.000 1.571 499 S N 0.585 116.098 115.700 -0.312 0.000 2.579 499 S HA 0.396 4.873 4.470 0.012 0.000 0.275 499 S C 0.229 174.640 174.600 -0.316 0.000 1.345 499 S CA 0.193 58.217 58.200 -0.293 0.000 1.031 499 S CB 0.331 63.381 63.200 -0.250 0.000 0.892 499 S HN 0.139 nan 8.310 nan 0.000 0.529 500 L N 0.943 121.965 121.223 -0.335 0.000 2.466 500 L HA 0.367 4.714 4.340 0.012 0.000 0.258 500 L C -0.472 176.184 176.870 -0.358 0.000 0.973 500 L CA -0.746 53.900 54.840 -0.324 0.000 0.826 500 L CB 1.419 43.353 42.059 -0.208 0.000 1.372 500 L HN 0.625 nan 8.230 nan 0.000 0.409 501 Y N 0.061 120.191 120.300 -0.283 0.000 2.395 501 Y HA 0.024 4.581 4.550 0.011 0.000 0.293 501 Y C 0.225 175.706 175.900 -0.698 0.000 1.123 501 Y CA 0.533 58.297 58.100 -0.559 0.000 1.227 501 Y CB 0.062 38.029 38.460 -0.821 0.000 1.012 501 Y HN 0.318 nan 8.280 nan 0.000 0.552 502 Y N 0.314 120.667 120.300 0.087 0.000 2.658 502 Y HA 0.339 4.896 4.550 0.012 0.000 0.362 502 Y C -1.889 173.990 175.900 -0.034 0.000 1.017 502 Y CA -3.317 54.808 58.100 0.042 0.000 1.134 502 Y CB 0.325 38.839 38.460 0.090 0.000 1.144 502 Y HN -0.060 nan 8.280 nan 0.000 0.655 503 P HA -0.131 nan 4.420 nan 0.000 0.223 503 P C 0.080 177.296 177.300 -0.140 0.000 1.151 503 P CA 1.023 64.051 63.100 -0.120 0.000 0.787 503 P CB 0.817 32.395 31.700 -0.205 0.000 0.788 504 E N 0.388 120.537 120.200 -0.084 0.000 2.145 504 E HA 0.446 4.803 4.350 0.012 0.000 0.262 504 E C -0.752 175.776 176.600 -0.119 0.000 0.883 504 E CA -0.442 55.853 56.400 -0.175 0.000 0.748 504 E CB 0.587 30.192 29.700 -0.158 0.000 1.140 504 E HN -0.006 nan 8.360 nan 0.000 0.417 505 M N 3.165 122.659 119.600 -0.176 0.000 2.457 505 M HA 0.466 4.953 4.480 0.012 0.000 0.300 505 M C -1.386 174.750 176.300 -0.274 0.000 1.141 505 M CA -0.833 54.422 55.300 -0.075 0.000 0.901 505 M CB 1.815 34.485 32.600 0.116 0.000 1.687 505 M HN 0.345 nan 8.290 nan 0.000 0.449 506 Y N 1.241 121.636 120.300 0.158 0.000 2.602 506 Y HA 0.680 5.237 4.550 0.011 0.000 0.342 506 Y C -0.435 175.502 175.900 0.062 0.000 1.029 506 Y CA -1.164 56.977 58.100 0.069 0.000 1.080 506 Y CB 1.561 40.046 38.460 0.042 0.000 1.284 506 Y HN 0.416 nan 8.280 nan 0.000 0.485 507 I N 2.686 123.314 120.570 0.097 0.000 2.412 507 I HA 0.235 4.412 4.170 0.012 0.000 0.296 507 I C -0.637 175.534 176.117 0.090 0.000 0.987 507 I CA -0.938 60.364 61.300 0.004 0.000 1.180 507 I CB 1.438 39.194 38.000 -0.407 0.000 1.340 507 I HN 0.435 nan 8.210 nan 0.000 0.455 508 L N 6.412 127.721 121.223 0.142 0.000 2.325 508 L HA 0.282 4.629 4.340 0.012 0.000 0.284 508 L C 0.479 177.469 176.870 0.200 0.000 1.089 508 L CA -0.052 54.860 54.840 0.119 0.000 0.836 508 L CB 0.071 42.139 42.059 0.015 0.000 1.184 508 L HN 0.564 nan 8.230 nan 0.000 0.444 509 K N 4.576 125.136 120.400 0.266 0.000 2.451 509 K HA 0.391 4.718 4.320 0.012 0.000 0.280 509 K C 1.100 177.825 176.600 0.209 0.000 1.020 509 K CA 0.989 57.471 56.287 0.326 0.000 1.008 509 K CB 0.181 32.843 32.500 0.271 0.000 0.917 509 K HN 0.946 nan 8.250 nan 0.000 0.478 510 G N 2.500 111.429 108.800 0.216 0.000 2.234 510 G HA2 -0.218 3.749 3.960 0.012 0.000 0.235 510 G HA3 -0.218 3.749 3.960 0.012 0.000 0.235 510 G C 0.639 175.639 174.900 0.166 0.000 0.997 510 G CA -0.053 45.154 45.100 0.177 0.000 0.623 510 G HN 1.470 nan 8.290 nan 0.000 0.514 511 G N -1.053 107.847 108.800 0.166 0.000 2.749 511 G HA2 -0.090 3.877 3.960 0.012 0.000 0.242 511 G HA3 -0.090 3.877 3.960 0.012 0.000 0.242 511 G C 0.458 175.391 174.900 0.055 0.000 1.364 511 G CA 0.732 45.922 45.100 0.150 0.000 0.888 511 G HN 1.516 nan 8.290 nan 0.000 0.566 512 Y N 0.979 121.244 120.300 -0.058 0.000 2.193 512 Y HA -0.157 4.400 4.550 0.011 0.000 0.285 512 Y C 2.968 178.755 175.900 -0.187 0.000 1.166 512 Y CA 2.826 60.855 58.100 -0.118 0.000 1.181 512 Y CB -0.081 38.351 38.460 -0.046 0.000 0.976 512 Y HN 0.558 nan 8.280 nan 0.000 0.520 513 K N 0.180 120.438 120.400 -0.237 0.000 2.074 513 K HA -0.227 4.100 4.320 0.012 0.000 0.209 513 K C 1.753 178.238 176.600 -0.192 0.000 1.048 513 K CA 1.950 58.008 56.287 -0.382 0.000 0.926 513 K CB -0.083 32.298 32.500 -0.197 0.000 0.713 513 K HN 0.328 nan 8.250 nan 0.000 0.444 514 E N -0.633 119.530 120.200 -0.062 0.000 2.230 514 E HA -0.057 4.300 4.350 0.012 0.000 0.192 514 E C 1.671 178.242 176.600 -0.048 0.000 0.987 514 E CA 0.386 56.774 56.400 -0.021 0.000 0.841 514 E CB -0.243 29.489 29.700 0.053 0.000 0.783 514 E HN 0.251 nan 8.360 nan 0.000 0.481 515 F N 0.058 119.874 119.950 -0.222 0.000 2.128 515 F HA -0.121 4.413 4.527 0.011 0.000 0.295 515 F C 2.051 177.700 175.800 -0.253 0.000 1.100 515 F CA 0.775 58.646 58.000 -0.215 0.000 1.260 515 F CB -0.231 38.625 39.000 -0.239 0.000 1.009 515 F HN 0.011 nan 8.300 nan 0.000 0.476 516 F N 2.985 122.643 119.950 -0.486 0.000 2.043 516 F HA -0.146 4.388 4.527 0.011 0.000 0.297 516 F C -0.726 174.895 175.800 -0.300 0.000 1.121 516 F CA 1.504 59.221 58.000 -0.470 0.000 1.199 516 F CB -2.116 36.495 39.000 -0.649 0.000 0.968 516 F HN -0.077 nan 8.300 nan 0.000 0.478 517 P HA -0.177 nan 4.420 nan 0.000 0.226 517 P C 0.859 177.863 177.300 -0.494 0.000 1.146 517 P CA 1.626 64.394 63.100 -0.554 0.000 0.773 517 P CB -0.180 31.358 31.700 -0.271 0.000 0.772 518 Q N -1.666 117.824 119.800 -0.517 0.000 2.394 518 Q HA 0.031 4.378 4.340 0.012 0.000 0.218 518 Q C 0.528 175.960 176.000 -0.947 0.000 0.907 518 Q CA 0.689 56.103 55.803 -0.647 0.000 0.919 518 Q CB 0.394 28.785 28.738 -0.580 0.000 1.051 518 Q HN 0.514 nan 8.270 nan 0.000 0.538 519 H N 0.102 118.863 119.070 -0.514 0.000 2.439 519 H HA 0.176 4.739 4.556 0.011 0.000 0.230 519 H C -1.879 173.379 175.328 -0.117 0.000 1.420 519 H CA -1.531 54.329 56.048 -0.312 0.000 1.305 519 H CB 1.101 30.506 29.762 -0.595 0.000 1.667 519 H HN 0.124 nan 8.280 nan 0.000 0.515 520 P HA -0.144 nan 4.420 nan 0.000 0.218 520 P C 1.356 178.714 177.300 0.096 0.000 1.148 520 P CA 1.027 64.096 63.100 -0.051 0.000 0.822 520 P CB 0.593 32.127 31.700 -0.277 0.000 0.784 521 N N -1.161 117.549 118.700 0.017 0.000 2.571 521 N HA -0.025 4.722 4.740 0.012 0.000 0.189 521 N C 0.728 176.091 175.510 -0.244 0.000 1.154 521 N CA 0.319 53.300 53.050 -0.115 0.000 0.907 521 N CB -0.773 37.595 38.487 -0.200 0.000 0.977 521 N HN 0.099 nan 8.380 nan 0.000 0.449 522 F N -0.852 119.183 119.950 0.142 0.000 2.693 522 F HA 0.278 4.812 4.527 0.012 0.000 0.303 522 F C 0.371 176.310 175.800 0.231 0.000 1.097 522 F CA -0.358 57.763 58.000 0.202 0.000 1.330 522 F CB 0.242 39.421 39.000 0.299 0.000 1.067 522 F HN -0.079 nan 8.300 nan 0.000 0.565 523 C N 0.141 119.618 119.300 0.297 0.000 2.493 523 C HA 0.703 5.170 4.460 0.012 0.000 0.326 523 C C -0.161 174.855 174.990 0.044 0.000 1.200 523 C CA -0.844 58.317 59.018 0.239 0.000 1.739 523 C CB 1.198 29.188 27.740 0.417 0.000 2.300 523 C HN 0.392 nan 8.230 nan 0.000 0.500 524 E N 2.515 122.610 120.200 -0.175 0.000 2.294 524 E HA 0.526 4.883 4.350 0.012 0.000 0.272 524 E C -3.009 173.271 176.600 -0.534 0.000 0.896 524 E CA -1.149 55.084 56.400 -0.277 0.000 0.802 524 E CB 1.525 31.099 29.700 -0.211 0.000 1.267 524 E HN 0.323 nan 8.360 nan 0.000 0.406 525 P HA 0.109 nan 4.420 nan 0.000 0.274 525 P C -0.538 176.723 177.300 -0.065 0.000 1.246 525 P CA -0.288 62.735 63.100 -0.129 0.000 0.795 525 P CB 0.512 32.154 31.700 -0.096 0.000 1.006 526 Q N 1.034 120.852 119.800 0.030 0.000 3.004 526 Q HA 0.128 4.475 4.340 0.012 0.000 0.256 526 Q C -0.553 175.519 176.000 0.119 0.000 1.387 526 Q CA 0.620 56.533 55.803 0.184 0.000 0.962 526 Q CB -0.408 28.462 28.738 0.219 0.000 1.676 526 Q HN 0.352 nan 8.270 nan 0.000 0.568 527 D N -0.136 120.131 120.400 -0.221 0.000 2.665 527 D HA 0.274 4.921 4.640 0.012 0.000 0.287 527 D C -2.087 173.881 176.300 -0.554 0.000 1.266 527 D CA -0.543 53.253 54.000 -0.341 0.000 0.830 527 D CB 1.292 42.030 40.800 -0.102 0.000 1.356 527 D HN 0.102 nan 8.370 nan 0.000 0.437 528 Y N 1.146 121.169 120.300 -0.462 0.000 2.361 528 Y HA 0.505 5.062 4.550 0.011 0.000 0.328 528 Y C -1.621 174.228 175.900 -0.085 0.000 1.044 528 Y CA -0.860 57.086 58.100 -0.257 0.000 1.085 528 Y CB 1.204 39.550 38.460 -0.190 0.000 1.194 528 Y HN 0.384 nan 8.280 nan 0.000 0.438 529 R N 7.987 128.326 120.500 -0.268 0.000 2.320 529 R HA 0.536 4.883 4.340 0.012 0.000 0.319 529 R C -2.995 173.073 176.300 -0.386 0.000 0.969 529 R CA -1.965 53.932 56.100 -0.338 0.000 0.857 529 R CB 1.214 31.331 30.300 -0.305 0.000 1.160 529 R HN 0.439 nan 8.270 nan 0.000 0.491 530 P HA 0.005 nan 4.420 nan 0.000 0.271 530 P C 0.599 177.925 177.300 0.044 0.000 1.216 530 P CA -0.125 62.834 63.100 -0.236 0.000 0.776 530 P CB 0.771 32.349 31.700 -0.203 0.000 0.881 531 M N 3.014 122.645 119.600 0.050 0.000 2.144 531 M HA -0.227 4.260 4.480 0.012 0.000 0.260 531 M C 0.783 177.276 176.300 0.322 0.000 1.067 531 M CA 1.893 57.281 55.300 0.148 0.000 1.095 531 M CB -0.202 32.413 32.600 0.025 0.000 1.365 531 M HN 0.257 nan 8.290 nan 0.000 0.406 532 N N -0.024 118.813 118.700 0.228 0.000 2.434 532 N HA -0.069 4.678 4.740 0.012 0.000 0.196 532 N C -0.148 175.473 175.510 0.185 0.000 1.183 532 N CA 0.221 53.391 53.050 0.200 0.000 0.849 532 N CB -0.599 37.984 38.487 0.159 0.000 0.992 532 N HN 0.412 nan 8.380 nan 0.000 0.460 533 H N 2.271 121.427 119.070 0.144 0.000 3.217 533 H HA -0.050 4.513 4.556 0.012 0.000 0.272 533 H C 1.123 176.546 175.328 0.159 0.000 0.929 533 H CA 0.719 56.855 56.048 0.147 0.000 1.425 533 H CB 0.505 30.384 29.762 0.195 0.000 1.505 533 H HN 0.209 nan 8.280 nan 0.000 0.542 534 E N 3.517 123.766 120.200 0.081 0.000 2.284 534 E HA -0.199 4.158 4.350 0.012 0.000 0.200 534 E C 1.160 177.833 176.600 0.123 0.000 1.008 534 E CA 1.278 57.716 56.400 0.064 0.000 0.829 534 E CB 0.175 29.848 29.700 -0.045 0.000 0.744 534 E HN 0.736 nan 8.360 nan 0.000 0.491 535 A N -1.020 121.991 122.820 0.318 0.000 2.308 535 A HA 0.115 4.442 4.320 0.012 0.000 0.217 535 A C 0.739 178.087 177.584 -0.393 0.000 1.216 535 A CA -0.182 51.844 52.037 -0.019 0.000 0.864 535 A CB 0.124 19.086 19.000 -0.063 0.000 0.902 535 A HN 0.119 nan 8.150 nan 0.000 0.499 536 F N -0.450 119.460 119.950 -0.066 0.000 2.764 536 F HA 0.277 4.811 4.527 0.011 0.000 0.310 536 F C 1.478 177.110 175.800 -0.280 0.000 1.124 536 F CA -0.405 57.400 58.000 -0.325 0.000 1.252 536 F CB 0.441 39.008 39.000 -0.721 0.000 1.010 536 F HN 0.023 nan 8.300 nan 0.000 0.518 537 K N 0.288 120.676 120.400 -0.019 0.000 2.032 537 K HA -0.183 4.144 4.320 0.012 0.000 0.209 537 K C 1.211 177.802 176.600 -0.014 0.000 1.048 537 K CA 1.916 58.207 56.287 0.007 0.000 0.927 537 K CB -0.080 32.427 32.500 0.011 0.000 0.712 537 K HN 0.143 nan 8.250 nan 0.000 0.441 538 D N 0.718 121.088 120.400 -0.049 0.000 2.117 538 D HA -0.130 4.517 4.640 0.012 0.000 0.197 538 D C 1.747 178.038 176.300 -0.015 0.000 0.987 538 D CA 1.130 55.108 54.000 -0.037 0.000 0.829 538 D CB -0.095 40.675 40.800 -0.050 0.000 0.961 538 D HN 0.178 nan 8.370 nan 0.000 0.460 539 E N 0.094 120.272 120.200 -0.037 0.000 2.153 539 E HA -0.098 4.259 4.350 0.012 0.000 0.194 539 E C 2.034 178.706 176.600 0.119 0.000 0.988 539 E CA 0.179 56.592 56.400 0.022 0.000 0.811 539 E CB -0.102 29.578 29.700 -0.032 0.000 0.746 539 E HN 0.235 nan 8.360 nan 0.000 0.466 540 L N 0.484 121.762 121.223 0.091 0.000 2.027 540 L HA -0.180 4.167 4.340 0.012 0.000 0.206 540 L C 1.975 178.931 176.870 0.142 0.000 1.074 540 L CA 1.539 56.537 54.840 0.264 0.000 0.745 540 L CB -0.016 42.218 42.059 0.292 0.000 0.898 540 L HN -0.051 nan 8.230 nan 0.000 0.433 541 K N -0.915 119.523 120.400 0.065 0.000 2.026 541 K HA -0.171 4.156 4.320 0.012 0.000 0.208 541 K C 2.016 178.599 176.600 -0.028 0.000 1.048 541 K CA 2.107 58.390 56.287 -0.005 0.000 0.929 541 K CB -0.356 32.128 32.500 -0.027 0.000 0.713 541 K HN 0.314 nan 8.250 nan 0.000 0.439 542 T N 0.481 115.039 114.554 0.008 0.000 2.665 542 T HA -0.195 4.162 4.350 0.012 0.000 0.268 542 T C 1.447 176.138 174.700 -0.015 0.000 1.035 542 T CA 1.536 63.637 62.100 0.002 0.000 1.151 542 T CB -0.345 68.552 68.868 0.049 0.000 0.862 542 T HN 0.180 nan 8.240 nan 0.000 0.438 543 F N 1.974 121.869 119.950 -0.091 0.000 2.134 543 F HA -0.079 4.454 4.527 0.010 0.000 0.299 543 F C 2.474 178.137 175.800 -0.229 0.000 1.097 543 F CA 1.326 59.219 58.000 -0.179 0.000 1.264 543 F CB -0.094 38.740 39.000 -0.277 0.000 1.001 543 F HN -0.035 nan 8.300 nan 0.000 0.479 544 R N 0.132 120.542 120.500 -0.150 0.000 2.193 544 R HA -0.112 4.235 4.340 0.012 0.000 0.229 544 R C 1.918 178.131 176.300 -0.146 0.000 1.110 544 R CA 1.088 57.099 56.100 -0.148 0.000 0.988 544 R CB -0.690 29.553 30.300 -0.095 0.000 0.871 544 R HN 0.380 nan 8.270 nan 0.000 0.458 545 L N 0.224 121.336 121.223 -0.186 0.000 2.599 545 L HA 0.000 4.347 4.340 0.012 0.000 0.230 545 L C 1.967 178.829 176.870 -0.014 0.000 1.141 545 L CA 0.648 55.422 54.840 -0.110 0.000 0.877 545 L CB -0.065 41.914 42.059 -0.132 0.000 1.009 545 L HN 0.046 nan 8.230 nan 0.000 0.447 546 K N -0.275 120.010 120.400 -0.191 0.000 2.354 546 K HA 0.043 4.370 4.320 0.012 0.000 0.194 546 K C 0.867 177.341 176.600 -0.210 0.000 1.045 546 K CA 0.056 56.178 56.287 -0.276 0.000 1.026 546 K CB 0.487 32.618 32.500 -0.615 0.000 0.866 546 K HN 0.253 nan 8.250 nan 0.000 0.530 547 T N -1.611 112.874 114.554 -0.116 0.000 2.919 547 T HA 0.108 4.465 4.350 0.012 0.000 0.302 547 T C 0.965 175.637 174.700 -0.046 0.000 1.031 547 T CA -0.470 61.602 62.100 -0.048 0.000 1.127 547 T CB 1.518 70.418 68.868 0.052 0.000 0.952 547 T HN 0.073 nan 8.240 nan 0.000 0.540 548 R N 1.007 121.442 120.500 -0.108 0.000 2.154 548 R HA -0.069 4.278 4.340 0.012 0.000 0.248 548 R C 0.747 176.895 176.300 -0.253 0.000 1.155 548 R CA 1.456 57.460 56.100 -0.160 0.000 0.979 548 R CB -0.295 29.910 30.300 -0.157 0.000 0.869 548 R HN 0.834 nan 8.270 nan 0.000 0.452 549 S N -3.007 112.553 115.700 -0.234 0.000 2.597 549 S HA 0.238 4.715 4.470 0.012 0.000 0.274 549 S C -1.071 173.463 174.600 -0.110 0.000 1.132 549 S CA -0.768 57.201 58.200 -0.386 0.000 0.835 549 S CB 0.287 63.317 63.200 -0.284 0.000 1.092 549 S HN 0.319 nan 8.310 nan 0.000 0.457 550 W N 2.415 123.704 121.300 -0.019 0.000 4.399 550 W HA 0.932 5.597 4.660 0.007 0.000 0.178 550 W C 0.346 176.869 176.519 0.006 0.000 3.006 550 W CA 0.244 57.588 57.345 -0.001 0.000 1.861 550 W CB -0.394 29.067 29.460 0.001 0.000 1.897 550 W HN 1.301 nan 8.180 nan 0.000 0.475 551 A N 0.000 123.009 122.820 0.315 0.000 2.254 551 A HA 0.000 4.327 4.320 0.012 0.000 0.244 551 A CA 0.000 nan 52.037 nan 0.000 0.836 551 A CB 0.000 19.007 19.000 0.012 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486