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 1cwr_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 0.000 176.193 176.300 -0.178 0.000 2.045 374 D CA 0.000 53.864 54.000 -0.226 0.000 0.868 374 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 375 H N 1.604 120.711 119.070 0.062 0.000 2.517 375 H HA 0.354 4.918 4.556 0.013 0.000 0.282 375 H C 0.344 175.705 175.328 0.056 0.000 1.023 375 H CA 0.299 56.378 56.048 0.051 0.000 1.169 375 H CB 0.222 30.007 29.762 0.038 0.000 1.454 375 H HN 0.065 nan 8.280 nan 0.000 0.556 376 R N 0.894 121.480 120.500 0.142 0.000 2.843 376 R HA 0.196 4.543 4.340 0.013 0.000 0.232 376 R C 0.810 177.204 176.300 0.156 0.000 1.305 376 R CA -0.854 55.323 56.100 0.128 0.000 1.096 376 R CB 1.158 31.512 30.300 0.089 0.000 1.455 376 R HN 0.177 nan 8.270 nan 0.000 0.520 377 E N 1.288 121.589 120.200 0.168 0.000 2.376 377 E HA 0.099 4.457 4.350 0.013 0.000 0.254 377 E C -0.302 176.465 176.600 0.280 0.000 1.213 377 E CA -0.289 56.224 56.400 0.188 0.000 0.945 377 E CB 0.452 30.258 29.700 0.177 0.000 1.057 377 E HN 0.311 nan 8.360 nan 0.000 0.479 378 L N 0.411 121.768 121.223 0.223 0.000 2.475 378 L HA 0.257 4.605 4.340 0.013 0.000 0.250 378 L C 1.141 178.067 176.870 0.094 0.000 1.224 378 L CA -0.715 54.225 54.840 0.166 0.000 0.821 378 L CB -0.075 42.080 42.059 0.159 0.000 1.141 378 L HN 0.556 nan 8.230 nan 0.000 0.494 379 I N -1.855 118.555 120.570 -0.267 0.000 3.211 379 I HA 0.262 4.439 4.170 0.013 0.000 0.297 379 I C 1.546 177.487 176.117 -0.294 0.000 1.095 379 I CA -0.221 60.722 61.300 -0.595 0.000 1.239 379 I CB 0.294 37.830 38.000 -0.773 0.000 1.455 379 I HN 0.652 nan 8.210 nan 0.000 0.630 380 G N 1.669 110.283 108.800 -0.309 0.000 2.550 380 G HA2 -0.318 3.650 3.960 0.013 0.000 0.222 380 G HA3 -0.318 3.650 3.960 0.013 0.000 0.222 380 G C 0.814 175.242 174.900 -0.787 0.000 1.113 380 G CA 1.317 46.187 45.100 -0.383 0.000 0.748 380 G HN 0.965 nan 8.290 nan 0.000 0.585 381 D N -1.686 118.326 120.400 -0.646 0.000 2.427 381 D HA 0.078 4.726 4.640 0.013 0.000 0.224 381 D C 0.178 176.133 176.300 -0.575 0.000 1.157 381 D CA -1.206 52.368 54.000 -0.711 0.000 0.828 381 D CB -0.635 39.921 40.800 -0.407 0.000 0.974 381 D HN 0.384 nan 8.370 nan 0.000 0.498 382 Y N 0.228 120.433 120.300 -0.158 0.000 3.617 382 Y HA -0.313 4.245 4.550 0.012 0.000 0.215 382 Y C 1.794 177.633 175.900 -0.103 0.000 1.178 382 Y CA 0.295 58.326 58.100 -0.115 0.000 1.517 382 Y CB -2.937 35.460 38.460 -0.106 0.000 1.457 382 Y HN 0.314 nan 8.280 nan 0.000 0.615 383 S N -0.997 114.672 115.700 -0.052 0.000 2.439 383 S HA 0.181 4.658 4.470 0.013 0.000 0.224 383 S C 0.706 175.286 174.600 -0.033 0.000 1.029 383 S CA 0.738 58.910 58.200 -0.047 0.000 0.946 383 S CB 0.687 63.834 63.200 -0.089 0.000 0.797 383 S HN 0.650 nan 8.310 nan 0.000 0.504 384 K N -0.633 119.735 120.400 -0.054 0.000 2.614 384 K HA 0.728 5.056 4.320 0.013 0.000 0.293 384 K C -1.194 175.372 176.600 -0.058 0.000 1.045 384 K CA -0.849 55.414 56.287 -0.040 0.000 0.880 384 K CB 0.819 33.292 32.500 -0.046 0.000 1.552 384 K HN 0.072 nan 8.250 nan 0.000 0.404 385 A N 0.632 123.444 122.820 -0.013 0.000 2.313 385 A HA 0.556 4.884 4.320 0.013 0.000 0.261 385 A C -0.707 176.875 177.584 -0.003 0.000 1.090 385 A CA -0.508 51.552 52.037 0.039 0.000 0.807 385 A CB -0.293 18.753 19.000 0.077 0.000 1.055 385 A HN 0.433 nan 8.150 nan 0.000 0.492 386 F N 0.211 120.184 119.950 0.038 0.000 2.518 386 F HA 0.133 4.668 4.527 0.013 0.000 0.359 386 F C 1.347 177.185 175.800 0.064 0.000 1.118 386 F CA 0.281 58.321 58.000 0.067 0.000 1.287 386 F CB 0.640 39.706 39.000 0.110 0.000 1.132 386 F HN 0.534 nan 8.300 nan 0.000 0.587 387 L N 3.343 124.689 121.223 0.205 0.000 2.068 387 L HA 0.089 4.437 4.340 0.013 0.000 0.204 387 L C 0.390 177.254 176.870 -0.009 0.000 1.076 387 L CA 1.567 56.440 54.840 0.055 0.000 0.753 387 L CB -0.234 41.779 42.059 -0.076 0.000 0.910 387 L HN 0.355 nan 8.230 nan 0.000 0.439 388 L N 0.176 121.392 121.223 -0.012 0.000 2.399 388 L HA 0.247 4.595 4.340 0.013 0.000 0.266 388 L C 0.233 177.077 176.870 -0.044 0.000 1.114 388 L CA -0.458 54.250 54.840 -0.220 0.000 0.804 388 L CB 0.605 42.281 42.059 -0.640 0.000 1.146 388 L HN 0.118 nan 8.230 nan 0.000 0.451 389 Q N 1.112 120.881 119.800 -0.050 0.000 2.313 389 Q HA 0.202 4.549 4.340 0.013 0.000 0.266 389 Q C -0.267 175.724 176.000 -0.015 0.000 0.989 389 Q CA -0.078 55.724 55.803 -0.001 0.000 0.890 389 Q CB 1.130 29.877 28.738 0.014 0.000 1.200 389 Q HN 0.680 nan 8.270 nan 0.000 0.396 390 T N -1.461 113.106 114.554 0.021 0.000 2.950 390 T HA 0.728 5.085 4.350 0.013 0.000 0.288 390 T C -0.093 174.637 174.700 0.050 0.000 1.035 390 T CA -0.948 61.181 62.100 0.049 0.000 1.028 390 T CB 1.333 70.239 68.868 0.062 0.000 1.109 390 T HN 0.404 nan 8.240 nan 0.000 0.514 391 V N -1.637 118.325 119.914 0.080 0.000 2.960 391 V HA 0.686 4.813 4.120 0.013 0.000 0.315 391 V C -0.541 175.571 176.094 0.029 0.000 1.087 391 V CA -1.244 61.084 62.300 0.046 0.000 0.982 391 V CB 1.522 33.366 31.823 0.036 0.000 1.039 391 V HN 0.967 nan 8.190 nan 0.000 0.437 392 D N 1.092 121.473 120.400 -0.030 0.000 2.414 392 D HA 0.573 5.221 4.640 0.013 0.000 0.242 392 D C 0.269 176.405 176.300 -0.274 0.000 1.129 392 D CA 1.357 55.305 54.000 -0.087 0.000 0.885 392 D CB 1.173 41.934 40.800 -0.066 0.000 1.198 392 D HN 1.147 nan 8.370 nan 0.000 0.437 393 G N 2.266 110.793 108.800 -0.455 0.000 2.766 393 G HA2 0.184 4.151 3.960 0.013 0.000 0.288 393 G HA3 0.184 4.151 3.960 0.013 0.000 0.288 393 G C 0.380 175.023 174.900 -0.428 0.000 1.408 393 G CA -0.610 43.904 45.100 -0.977 0.000 0.852 393 G HN 0.460 nan 8.290 nan 0.000 0.487 394 K N -0.765 119.477 120.400 -0.263 0.000 2.015 394 K HA -0.116 4.212 4.320 0.013 0.000 0.216 394 K C 0.250 176.853 176.600 0.006 0.000 1.052 394 K CA 1.054 57.321 56.287 -0.033 0.000 0.937 394 K CB -0.317 32.250 32.500 0.112 0.000 0.719 394 K HN 0.528 nan 8.250 nan 0.000 0.446 395 H N 1.600 120.786 119.070 0.194 0.000 2.934 395 H HA 0.024 4.587 4.556 0.012 0.000 0.273 395 H C 0.983 176.425 175.328 0.190 0.000 1.121 395 H CA -0.283 55.879 56.048 0.190 0.000 1.451 395 H CB 1.228 31.114 29.762 0.206 0.000 1.469 395 H HN 0.300 nan 8.280 nan 0.000 0.476 396 Q N 2.051 121.939 119.800 0.147 0.000 2.234 396 Q HA -0.138 4.210 4.340 0.013 0.000 0.206 396 Q C 1.144 177.214 176.000 0.118 0.000 0.980 396 Q CA 1.220 57.084 55.803 0.102 0.000 0.869 396 Q CB 0.086 28.851 28.738 0.044 0.000 0.912 396 Q HN 0.758 nan 8.270 nan 0.000 0.436 397 D N -0.561 119.922 120.400 0.139 0.000 2.354 397 D HA 0.007 4.655 4.640 0.013 0.000 0.209 397 D C 0.848 177.205 176.300 0.094 0.000 1.015 397 D CA 0.046 54.109 54.000 0.106 0.000 0.867 397 D CB 0.008 40.865 40.800 0.096 0.000 0.933 397 D HN 0.144 nan 8.370 nan 0.000 0.520 398 L N 0.121 121.432 121.223 0.145 0.000 2.416 398 L HA 0.355 4.703 4.340 0.013 0.000 0.262 398 L C 0.598 177.497 176.870 0.048 0.000 1.093 398 L CA -0.931 53.933 54.840 0.040 0.000 0.801 398 L CB 0.952 42.975 42.059 -0.061 0.000 1.191 398 L HN -0.301 nan 8.230 nan 0.000 0.459 399 K N 1.596 121.949 120.400 -0.078 0.000 2.240 399 K HA 0.428 4.756 4.320 0.013 0.000 0.271 399 K C -1.331 175.315 176.600 0.078 0.000 1.018 399 K CA -0.399 55.883 56.287 -0.008 0.000 0.874 399 K CB 1.368 33.740 32.500 -0.214 0.000 1.098 399 K HN 0.273 nan 8.250 nan 0.000 0.458 400 Y N 2.032 122.404 120.300 0.120 0.000 2.487 400 Y HA 0.500 5.057 4.550 0.012 0.000 0.337 400 Y C 0.738 176.689 175.900 0.086 0.000 1.076 400 Y CA -1.083 57.093 58.100 0.127 0.000 1.115 400 Y CB 1.346 39.860 38.460 0.089 0.000 1.235 400 Y HN 0.456 nan 8.280 nan 0.000 0.468 401 I N -1.062 119.629 120.570 0.201 0.000 3.002 401 I HA 0.856 5.033 4.170 0.013 0.000 0.310 401 I C -0.385 175.776 176.117 0.073 0.000 1.087 401 I CA -1.042 60.282 61.300 0.041 0.000 1.017 401 I CB 2.318 40.228 38.000 -0.149 0.000 1.226 401 I HN 0.514 nan 8.210 nan 0.000 0.443 402 S N 1.464 117.184 115.700 0.033 0.000 2.722 402 S HA 0.585 5.062 4.470 0.013 0.000 0.292 402 S C -2.088 172.548 174.600 0.059 0.000 1.135 402 S CA -1.300 56.933 58.200 0.055 0.000 1.003 402 S CB 1.366 64.587 63.200 0.034 0.000 1.067 402 S HN 0.567 nan 8.310 nan 0.000 0.546 403 P HA -0.151 nan 4.420 nan 0.000 0.216 403 P C 1.385 178.712 177.300 0.046 0.000 1.150 403 P CA 1.410 64.641 63.100 0.219 0.000 0.843 403 P CB 0.057 31.869 31.700 0.187 0.000 0.787 404 E N -1.049 119.155 120.200 0.007 0.000 2.058 404 E HA -0.164 4.194 4.350 0.013 0.000 0.194 404 E C 1.468 178.016 176.600 -0.087 0.000 0.997 404 E CA 1.729 58.095 56.400 -0.056 0.000 0.801 404 E CB -0.344 29.354 29.700 -0.003 0.000 0.746 404 E HN 0.161 nan 8.360 nan 0.000 0.450 405 T N 0.629 115.151 114.554 -0.054 0.000 2.951 405 T HA -0.133 4.224 4.350 0.013 0.000 0.268 405 T C 1.609 176.236 174.700 -0.121 0.000 1.073 405 T CA 1.132 63.194 62.100 -0.063 0.000 1.134 405 T CB -0.146 68.659 68.868 -0.105 0.000 0.884 405 T HN 0.150 nan 8.240 nan 0.000 0.479 406 M N 1.254 120.783 119.600 -0.119 0.000 2.117 406 M HA -0.006 4.482 4.480 0.013 0.000 0.262 406 M C 2.036 178.220 176.300 -0.194 0.000 1.065 406 M CA 1.349 56.555 55.300 -0.156 0.000 1.114 406 M CB -0.582 31.951 32.600 -0.112 0.000 1.361 406 M HN 0.037 nan 8.290 nan 0.000 0.408 407 V N 0.351 120.112 119.914 -0.257 0.000 2.427 407 V HA -0.191 3.936 4.120 0.013 0.000 0.248 407 V C 2.541 178.457 176.094 -0.296 0.000 1.051 407 V CA 1.618 63.627 62.300 -0.485 0.000 1.048 407 V CB -1.542 29.770 31.823 -0.852 0.000 0.666 407 V HN 0.628 nan 8.190 nan 0.000 0.456 408 A N -0.362 122.354 122.820 -0.175 0.000 1.933 408 A HA -0.160 4.168 4.320 0.013 0.000 0.218 408 A C 2.213 179.771 177.584 -0.044 0.000 1.175 408 A CA 1.707 53.689 52.037 -0.092 0.000 0.628 408 A CB -0.451 18.554 19.000 0.007 0.000 0.814 408 A HN 0.504 nan 8.150 nan 0.000 0.444 409 L N -0.900 120.262 121.223 -0.101 0.000 2.072 409 L HA -0.108 4.240 4.340 0.013 0.000 0.205 409 L C 2.460 179.229 176.870 -0.167 0.000 1.079 409 L CA 0.853 55.510 54.840 -0.304 0.000 0.752 409 L CB -0.390 41.110 42.059 -0.932 0.000 0.906 409 L HN 0.357 nan 8.230 nan 0.000 0.436 410 L N -0.457 120.750 121.223 -0.027 0.000 2.191 410 L HA -0.181 4.166 4.340 0.013 0.000 0.212 410 L C 2.368 179.398 176.870 0.267 0.000 1.103 410 L CA 1.688 56.694 54.840 0.276 0.000 0.769 410 L CB -0.683 41.518 42.059 0.237 0.000 0.908 410 L HN 0.449 nan 8.230 nan 0.000 0.438 411 T N -4.140 110.496 114.554 0.137 0.000 3.107 411 T HA 0.256 4.614 4.350 0.013 0.000 0.249 411 T C 1.379 176.133 174.700 0.090 0.000 1.096 411 T CA 0.347 62.530 62.100 0.139 0.000 1.012 411 T CB 0.475 69.401 68.868 0.096 0.000 0.977 411 T HN 0.435 nan 8.240 nan 0.000 0.527 412 G N 2.049 110.909 108.800 0.100 0.000 2.136 412 G HA2 -0.299 3.669 3.960 0.013 0.000 0.242 412 G HA3 -0.299 3.669 3.960 0.013 0.000 0.242 412 G C 0.823 175.722 174.900 -0.001 0.000 0.989 412 G CA 0.361 45.515 45.100 0.090 0.000 0.682 412 G HN 0.529 nan 8.290 nan 0.000 0.522 413 K N -1.013 119.323 120.400 -0.106 0.000 2.280 413 K HA 0.032 4.360 4.320 0.013 0.000 0.202 413 K C 1.079 177.403 176.600 -0.461 0.000 1.047 413 K CA 1.171 57.260 56.287 -0.330 0.000 0.942 413 K CB -0.099 32.086 32.500 -0.524 0.000 0.739 413 K HN 0.492 nan 8.250 nan 0.000 0.457 414 F N 0.083 120.013 119.950 -0.033 0.000 2.668 414 F HA 0.061 4.596 4.527 0.013 0.000 0.301 414 F C 1.833 177.643 175.800 0.017 0.000 1.106 414 F CA -0.311 57.676 58.000 -0.022 0.000 1.289 414 F CB 0.189 39.151 39.000 -0.063 0.000 1.006 414 F HN -0.072 nan 8.300 nan 0.000 0.535 415 S N 0.584 116.366 115.700 0.137 0.000 2.420 415 S HA -0.258 4.219 4.470 0.013 0.000 0.237 415 S C 1.844 176.509 174.600 0.108 0.000 1.023 415 S CA 1.731 60.009 58.200 0.129 0.000 0.991 415 S CB -0.635 62.622 63.200 0.095 0.000 0.792 415 S HN 0.571 nan 8.310 nan 0.000 0.488 416 N N 1.280 120.032 118.700 0.088 0.000 2.463 416 N HA 0.105 4.853 4.740 0.013 0.000 0.181 416 N C 1.375 176.936 175.510 0.086 0.000 1.078 416 N CA 0.678 53.772 53.050 0.072 0.000 0.902 416 N CB -0.333 38.183 38.487 0.049 0.000 0.970 416 N HN 0.560 nan 8.380 nan 0.000 0.451 417 I N -0.189 120.453 120.570 0.121 0.000 4.124 417 I HA 0.118 4.296 4.170 0.013 0.000 0.311 417 I C -0.119 176.064 176.117 0.110 0.000 1.259 417 I CA 0.111 61.477 61.300 0.110 0.000 1.315 417 I CB 0.981 39.058 38.000 0.128 0.000 1.223 417 I HN -0.194 nan 8.210 nan 0.000 0.441 418 V N 2.069 122.071 119.914 0.146 0.000 2.348 418 V HA 0.049 4.176 4.120 0.013 0.000 0.270 418 V C 0.540 176.735 176.094 0.168 0.000 1.037 418 V CA 0.072 62.463 62.300 0.151 0.000 0.872 418 V CB 1.201 33.123 31.823 0.165 0.000 1.002 418 V HN 0.169 nan 8.190 nan 0.000 0.464 419 D N 4.015 124.494 120.400 0.132 0.000 2.091 419 D HA 0.016 4.664 4.640 0.013 0.000 0.199 419 D C 0.667 177.041 176.300 0.122 0.000 0.980 419 D CA 1.475 55.541 54.000 0.109 0.000 0.831 419 D CB 0.400 41.245 40.800 0.076 0.000 0.987 419 D HN 0.550 nan 8.370 nan 0.000 0.460 420 K N -1.014 119.469 120.400 0.138 0.000 2.502 420 K HA 0.397 4.725 4.320 0.013 0.000 0.257 420 K C -1.388 175.329 176.600 0.196 0.000 0.938 420 K CA -0.900 55.445 56.287 0.097 0.000 0.819 420 K CB 2.551 35.078 32.500 0.044 0.000 1.333 420 K HN 0.035 nan 8.250 nan 0.000 0.434 421 F N -1.153 118.818 119.950 0.035 0.000 2.585 421 F HA 0.519 5.053 4.527 0.012 0.000 0.319 421 F C -1.211 174.582 175.800 -0.011 0.000 1.165 421 F CA -1.161 56.847 58.000 0.013 0.000 0.949 421 F CB 0.880 39.888 39.000 0.013 0.000 1.218 421 F HN 0.049 nan 8.300 nan 0.000 0.453 422 V N 5.469 125.392 119.914 0.015 0.000 2.394 422 V HA 0.397 4.524 4.120 0.013 0.000 0.282 422 V C 0.207 176.240 176.094 -0.101 0.000 1.031 422 V CA -0.675 61.566 62.300 -0.098 0.000 0.881 422 V CB 1.515 33.272 31.823 -0.111 0.000 0.982 422 V HN 0.760 nan 8.190 nan 0.000 0.451 423 I N 5.308 125.824 120.570 -0.091 0.000 2.297 423 I HA 0.292 4.470 4.170 0.013 0.000 0.291 423 I C -0.277 175.713 176.117 -0.212 0.000 1.033 423 I CA -0.479 60.774 61.300 -0.079 0.000 1.253 423 I CB 1.537 39.563 38.000 0.043 0.000 1.396 423 I HN 0.282 nan 8.210 nan 0.000 0.476 424 V N 5.653 125.349 119.914 -0.363 0.000 2.334 424 V HA 0.126 4.254 4.120 0.013 0.000 0.267 424 V C 0.060 175.912 176.094 -0.404 0.000 1.040 424 V CA -0.349 61.690 62.300 -0.435 0.000 0.866 424 V CB 1.150 32.572 31.823 -0.667 0.000 1.019 424 V HN 0.614 nan 8.190 nan 0.000 0.468 425 D N 4.371 124.520 120.400 -0.418 0.000 2.396 425 D HA 0.156 4.804 4.640 0.013 0.000 0.225 425 D C 0.911 176.967 176.300 -0.407 0.000 1.121 425 D CA -0.467 53.163 54.000 -0.618 0.000 0.853 425 D CB 1.367 41.996 40.800 -0.284 0.000 1.043 425 D HN 0.636 nan 8.370 nan 0.000 0.500 426 C N 4.010 123.109 119.300 -0.335 0.000 2.539 426 C HA 0.192 4.660 4.460 0.013 0.000 0.271 426 C C 1.369 176.224 174.990 -0.225 0.000 1.412 426 C CA -0.633 58.273 59.018 -0.188 0.000 1.729 426 C CB -1.373 26.325 27.740 -0.070 0.000 1.739 426 C HN 0.418 nan 8.230 nan 0.000 0.570 427 R N 0.089 120.408 120.500 -0.302 0.000 2.801 427 R HA 0.243 4.590 4.340 0.013 0.000 0.273 427 R C -0.386 175.694 176.300 -0.367 0.000 1.080 427 R CA -0.262 55.606 56.100 -0.387 0.000 1.197 427 R CB 0.193 30.285 30.300 -0.345 0.000 1.109 427 R HN 0.266 nan 8.270 nan 0.000 0.535 428 Y N 0.917 120.905 120.300 -0.519 0.000 2.397 428 Y HA 0.069 4.625 4.550 0.011 0.000 0.335 428 Y C -1.295 174.158 175.900 -0.745 0.000 1.213 428 Y CA -2.439 55.178 58.100 -0.804 0.000 1.391 428 Y CB -0.184 37.802 38.460 -0.789 0.000 1.293 428 Y HN 0.469 nan 8.280 nan 0.000 0.557 429 P HA -0.251 nan 4.420 nan 0.000 0.216 429 P C 1.255 178.467 177.300 -0.147 0.000 1.154 429 P CA 2.256 65.197 63.100 -0.265 0.000 0.865 429 P CB -0.217 31.371 31.700 -0.187 0.000 0.789 430 Y N -0.369 119.840 120.300 -0.152 0.000 2.293 430 Y HA -0.064 4.493 4.550 0.012 0.000 0.291 430 Y C 1.960 177.665 175.900 -0.325 0.000 1.137 430 Y CA 0.849 58.814 58.100 -0.224 0.000 1.202 430 Y CB -1.745 36.537 38.460 -0.297 0.000 0.990 430 Y HN 0.012 nan 8.280 nan 0.000 0.537 431 E N -0.076 119.641 120.200 -0.805 0.000 2.031 431 E HA -0.232 4.126 4.350 0.013 0.000 0.193 431 E C 1.935 178.337 176.600 -0.330 0.000 0.994 431 E CA 1.500 57.550 56.400 -0.585 0.000 0.800 431 E CB -0.515 28.811 29.700 -0.625 0.000 0.752 431 E HN 0.648 nan 8.360 nan 0.000 0.447 432 Y N 1.941 122.010 120.300 -0.386 0.000 2.207 432 Y HA -0.227 4.330 4.550 0.012 0.000 0.287 432 Y C 1.823 177.654 175.900 -0.115 0.000 1.156 432 Y CA 1.777 59.715 58.100 -0.270 0.000 1.182 432 Y CB 0.105 38.386 38.460 -0.299 0.000 0.979 432 Y HN 0.010 nan 8.280 nan 0.000 0.521 433 E N -0.719 119.477 120.200 -0.007 0.000 2.204 433 E HA -0.099 4.258 4.350 0.013 0.000 0.194 433 E C 2.088 178.620 176.600 -0.113 0.000 0.989 433 E CA 0.754 57.143 56.400 -0.019 0.000 0.824 433 E CB -0.332 29.397 29.700 0.049 0.000 0.756 433 E HN 0.592 nan 8.360 nan 0.000 0.477 434 G N 0.512 109.199 108.800 -0.189 0.000 2.920 434 G HA2 0.268 4.236 3.960 0.013 0.000 0.208 434 G HA3 0.268 4.236 3.960 0.013 0.000 0.208 434 G C 0.369 175.125 174.900 -0.239 0.000 1.159 434 G CA 0.335 45.311 45.100 -0.207 0.000 0.784 434 G HN 0.322 nan 8.290 nan 0.000 0.535 435 G N 0.438 109.043 108.800 -0.326 0.000 2.380 435 G HA2 0.402 4.369 3.960 0.013 0.000 0.250 435 G HA3 0.402 4.369 3.960 0.013 0.000 0.250 435 G C -0.937 173.521 174.900 -0.736 0.000 1.578 435 G CA -0.448 44.412 45.100 -0.400 0.000 0.974 435 G HN 0.808 nan 8.290 nan 0.000 0.680 436 H N 0.782 119.537 119.070 -0.526 0.000 2.990 436 H HA 0.660 5.223 4.556 0.013 0.000 0.343 436 H C -0.723 174.632 175.328 0.045 0.000 1.270 436 H CA -1.166 54.572 56.048 -0.516 0.000 1.118 436 H CB 1.619 30.916 29.762 -0.774 0.000 1.861 436 H HN 0.446 nan 8.280 nan 0.000 0.544 437 I N 1.956 122.718 120.570 0.320 0.000 2.496 437 I HA 0.055 4.233 4.170 0.013 0.000 0.285 437 I C 0.621 176.916 176.117 0.296 0.000 1.080 437 I CA -0.282 61.184 61.300 0.278 0.000 1.404 437 I CB 0.612 38.636 38.000 0.040 0.000 1.403 437 I HN 0.263 nan 8.210 nan 0.000 0.539 438 K N 4.035 124.587 120.400 0.254 0.000 2.489 438 K HA 0.002 4.330 4.320 0.013 0.000 0.278 438 K C 1.041 177.758 176.600 0.194 0.000 1.000 438 K CA 1.180 57.597 56.287 0.217 0.000 1.012 438 K CB 0.241 32.851 32.500 0.184 0.000 0.903 438 K HN 1.006 nan 8.250 nan 0.000 0.485 439 T N -2.220 112.427 114.554 0.155 0.000 6.424 439 T HA -0.237 4.121 4.350 0.013 0.000 0.279 439 T C 0.302 175.026 174.700 0.040 0.000 2.176 439 T CA 0.624 62.764 62.100 0.068 0.000 3.628 439 T CB -1.588 67.280 68.868 0.001 0.000 1.165 439 T HN 0.778 nan 8.240 nan 0.000 1.080 440 A N 0.813 123.698 122.820 0.108 0.000 2.425 440 A HA 0.655 4.982 4.320 0.013 0.000 0.242 440 A C 0.533 178.100 177.584 -0.028 0.000 1.077 440 A CA 0.185 52.253 52.037 0.052 0.000 0.781 440 A CB 0.733 19.825 19.000 0.154 0.000 1.020 440 A HN 1.159 nan 8.150 nan 0.000 0.494 441 V N 2.268 122.066 119.914 -0.193 0.000 2.483 441 V HA 0.249 4.377 4.120 0.013 0.000 0.295 441 V C 0.430 176.193 176.094 -0.551 0.000 1.035 441 V CA -0.770 61.283 62.300 -0.412 0.000 0.896 441 V CB 1.573 33.010 31.823 -0.645 0.000 0.986 441 V HN 0.955 nan 8.190 nan 0.000 0.447 442 N N 4.254 122.448 118.700 -0.843 0.000 2.420 442 N HA 0.468 5.216 4.740 0.013 0.000 0.249 442 N C -1.112 174.064 175.510 -0.557 0.000 1.033 442 N CA -0.445 52.070 53.050 -0.891 0.000 0.944 442 N CB 0.616 38.230 38.487 -1.455 0.000 1.113 442 N HN 0.592 nan 8.380 nan 0.000 0.502 443 L N 6.354 127.337 121.223 -0.398 0.000 2.488 443 L HA 0.358 4.705 4.340 0.013 0.000 0.250 443 L C -1.717 175.083 176.870 -0.116 0.000 1.280 443 L CA -1.349 53.349 54.840 -0.236 0.000 0.929 443 L CB 1.608 43.535 42.059 -0.220 0.000 1.200 443 L HN 0.465 nan 8.230 nan 0.000 0.495 444 P HA -0.009 nan 4.420 nan 0.000 0.227 444 P C 0.318 177.722 177.300 0.174 0.000 1.161 444 P CA 0.785 63.915 63.100 0.050 0.000 0.788 444 P CB 0.687 32.407 31.700 0.033 0.000 0.822 445 L N -0.467 120.834 121.223 0.130 0.000 2.330 445 L HA 0.317 4.665 4.340 0.013 0.000 0.271 445 L C 1.792 178.659 176.870 -0.006 0.000 1.013 445 L CA -0.811 54.079 54.840 0.083 0.000 0.816 445 L CB 1.448 43.545 42.059 0.063 0.000 1.287 445 L HN -0.285 nan 8.230 nan 0.000 0.435 446 E N 1.337 121.463 120.200 -0.124 0.000 2.118 446 E HA -0.238 4.120 4.350 0.013 0.000 0.195 446 E C 1.871 178.411 176.600 -0.101 0.000 0.992 446 E CA 1.480 57.697 56.400 -0.304 0.000 0.804 446 E CB 0.025 29.227 29.700 -0.829 0.000 0.741 446 E HN 0.529 nan 8.360 nan 0.000 0.458 447 R N 0.871 121.336 120.500 -0.057 0.000 2.148 447 R HA -0.119 4.229 4.340 0.013 0.000 0.227 447 R C 1.161 177.511 176.300 0.083 0.000 1.103 447 R CA 1.487 57.611 56.100 0.040 0.000 0.983 447 R CB -0.192 30.116 30.300 0.014 0.000 0.874 447 R HN 0.056 nan 8.270 nan 0.000 0.451 448 D N 1.573 122.012 120.400 0.064 0.000 2.123 448 D HA -0.010 4.637 4.640 0.013 0.000 0.200 448 D C 2.039 178.417 176.300 0.129 0.000 0.976 448 D CA 1.604 55.651 54.000 0.079 0.000 0.831 448 D CB -0.193 40.630 40.800 0.037 0.000 0.974 448 D HN 0.364 nan 8.370 nan 0.000 0.469 449 A N 1.067 123.969 122.820 0.135 0.000 1.877 449 A HA -0.229 4.099 4.320 0.013 0.000 0.216 449 A C 2.138 179.883 177.584 0.268 0.000 1.186 449 A CA 1.982 54.139 52.037 0.200 0.000 0.620 449 A CB -0.663 18.486 19.000 0.248 0.000 0.822 449 A HN 0.287 nan 8.150 nan 0.000 0.443 450 E N -0.292 120.093 120.200 0.309 0.000 2.077 450 E HA -0.183 4.175 4.350 0.013 0.000 0.193 450 E C 2.161 178.873 176.600 0.186 0.000 0.989 450 E CA 1.513 58.079 56.400 0.277 0.000 0.800 450 E CB -0.242 29.656 29.700 0.330 0.000 0.746 450 E HN 0.551 nan 8.360 nan 0.000 0.452 451 S N -0.705 115.095 115.700 0.167 0.000 2.348 451 S HA -0.205 4.273 4.470 0.013 0.000 0.221 451 S C 1.776 176.446 174.600 0.117 0.000 1.033 451 S CA 1.346 59.617 58.200 0.117 0.000 1.010 451 S CB -0.588 62.675 63.200 0.105 0.000 0.891 451 S HN 0.500 nan 8.310 nan 0.000 0.442 452 F N 1.362 121.326 119.950 0.023 0.000 2.134 452 F HA 0.088 4.623 4.527 0.013 0.000 0.299 452 F C 1.846 177.650 175.800 0.008 0.000 1.097 452 F CA 1.571 59.569 58.000 -0.003 0.000 1.264 452 F CB -0.071 38.910 39.000 -0.031 0.000 1.001 452 F HN 0.212 nan 8.300 nan 0.000 0.479 453 L N -0.887 120.456 121.223 0.199 0.000 2.354 453 L HA 0.010 4.358 4.340 0.013 0.000 0.212 453 L C 1.715 178.701 176.870 0.193 0.000 1.091 453 L CA 0.478 55.426 54.840 0.181 0.000 0.828 453 L CB -0.138 42.037 42.059 0.194 0.000 0.973 453 L HN 0.160 nan 8.230 nan 0.000 0.461 454 L N -0.984 120.309 121.223 0.116 0.000 2.609 454 L HA 0.076 4.423 4.340 0.013 0.000 0.230 454 L C 2.286 179.121 176.870 -0.059 0.000 1.087 454 L CA 0.119 54.983 54.840 0.040 0.000 0.874 454 L CB -0.006 42.119 42.059 0.110 0.000 1.114 454 L HN 0.093 nan 8.230 nan 0.000 0.488 455 K N 0.423 120.797 120.400 -0.045 0.000 2.026 455 K HA -0.098 4.230 4.320 0.013 0.000 0.208 455 K C 0.870 177.396 176.600 -0.123 0.000 1.048 455 K CA 1.219 57.469 56.287 -0.062 0.000 0.929 455 K CB 0.155 32.631 32.500 -0.040 0.000 0.713 455 K HN 0.080 nan 8.250 nan 0.000 0.439 456 S N 1.363 116.961 115.700 -0.170 0.000 2.524 456 S HA 0.372 4.849 4.470 0.013 0.000 0.227 456 S C -2.735 171.704 174.600 -0.269 0.000 1.304 456 S CA -1.835 56.239 58.200 -0.211 0.000 1.185 456 S CB 0.981 64.079 63.200 -0.170 0.000 1.104 456 S HN 0.043 nan 8.310 nan 0.000 0.475 457 P HA 0.066 nan 4.420 nan 0.000 0.266 457 P C -0.693 176.469 177.300 -0.229 0.000 1.180 457 P CA 0.192 63.000 63.100 -0.487 0.000 0.765 457 P CB 0.259 31.274 31.700 -1.142 0.000 0.806 458 I N 1.815 122.379 120.570 -0.009 0.000 2.291 458 I HA 0.357 4.534 4.170 0.013 0.000 0.292 458 I C 0.595 176.743 176.117 0.051 0.000 1.064 458 I CA -0.114 61.203 61.300 0.029 0.000 1.269 458 I CB 0.456 38.518 38.000 0.103 0.000 1.418 458 I HN 0.305 nan 8.210 nan 0.000 0.485 459 A N 9.182 131.994 122.820 -0.015 0.000 2.340 459 A HA 0.842 5.170 4.320 0.013 0.000 0.331 459 A C -2.537 175.056 177.584 0.015 0.000 1.140 459 A CA -1.680 50.355 52.037 -0.003 0.000 0.801 459 A CB 0.746 19.728 19.000 -0.031 0.000 1.234 459 A HN 0.399 nan 8.150 nan 0.000 0.469 460 P HA 0.161 nan 4.420 nan 0.000 0.271 460 P C 0.485 177.796 177.300 0.017 0.000 1.218 460 P CA -0.267 62.852 63.100 0.031 0.000 0.780 460 P CB 0.784 32.507 31.700 0.037 0.000 0.901 461 C N 0.837 120.148 119.300 0.018 0.000 2.432 461 C HA 0.016 4.483 4.460 0.013 0.000 0.282 461 C C 1.551 176.549 174.990 0.012 0.000 1.388 461 C CA 1.177 60.202 59.018 0.012 0.000 1.777 461 C CB -1.081 26.667 27.740 0.013 0.000 1.882 461 C HN 0.713 nan 8.230 nan 0.000 0.520 462 S N -1.102 114.608 115.700 0.017 0.000 2.541 462 S HA 0.508 4.986 4.470 0.013 0.000 0.280 462 S C 0.183 174.792 174.600 0.014 0.000 1.112 462 S CA -0.688 57.521 58.200 0.015 0.000 0.925 462 S CB 0.806 64.017 63.200 0.018 0.000 1.067 462 S HN 0.314 nan 8.310 nan 0.000 0.479 463 L N 2.436 123.664 121.223 0.008 0.000 2.465 463 L HA 0.046 4.394 4.340 0.013 0.000 0.224 463 L C 1.120 177.993 176.870 0.005 0.000 1.145 463 L CA 0.682 55.524 54.840 0.003 0.000 0.834 463 L CB -0.334 41.723 42.059 -0.004 0.000 0.944 463 L HN 0.694 nan 8.230 nan 0.000 0.451 464 D N 0.254 120.661 120.400 0.011 0.000 2.323 464 D HA 0.004 4.651 4.640 0.013 0.000 0.209 464 D C 0.737 177.051 176.300 0.022 0.000 0.973 464 D CA 0.716 54.724 54.000 0.014 0.000 0.874 464 D CB 0.379 41.189 40.800 0.018 0.000 0.930 464 D HN 0.327 nan 8.370 nan 0.000 0.521 465 K N 0.559 120.975 120.400 0.027 0.000 2.095 465 K HA 0.467 4.795 4.320 0.013 0.000 0.252 465 K C 0.305 176.928 176.600 0.038 0.000 0.977 465 K CA -0.516 55.795 56.287 0.040 0.000 0.900 465 K CB 1.854 34.384 32.500 0.050 0.000 1.060 465 K HN -0.226 nan 8.250 nan 0.000 0.449 466 R N 0.512 121.043 120.500 0.052 0.000 2.732 466 R HA 0.497 4.845 4.340 0.013 0.000 0.278 466 R C -0.970 175.383 176.300 0.087 0.000 0.976 466 R CA -0.879 55.253 56.100 0.053 0.000 0.963 466 R CB 1.731 32.057 30.300 0.043 0.000 1.150 466 R HN 0.231 nan 8.270 nan 0.000 0.478 467 V N 3.842 123.817 119.914 0.101 0.000 2.555 467 V HA 0.539 4.667 4.120 0.013 0.000 0.302 467 V C -0.130 176.063 176.094 0.165 0.000 1.038 467 V CA -0.596 61.794 62.300 0.149 0.000 0.887 467 V CB 1.871 33.808 31.823 0.190 0.000 0.991 467 V HN 0.587 nan 8.190 nan 0.000 0.434 468 I N 4.492 125.170 120.570 0.180 0.000 2.769 468 I HA 0.493 4.671 4.170 0.013 0.000 0.298 468 I C -1.049 175.147 176.117 0.132 0.000 1.128 468 I CA -0.639 60.768 61.300 0.178 0.000 1.031 468 I CB 2.450 40.574 38.000 0.206 0.000 1.235 468 I HN 0.311 nan 8.210 nan 0.000 0.423 469 L N 5.727 126.996 121.223 0.077 0.000 2.334 469 L HA 0.607 4.955 4.340 0.013 0.000 0.276 469 L C -1.059 175.819 176.870 0.012 0.000 1.014 469 L CA -0.843 53.943 54.840 -0.090 0.000 0.815 469 L CB 2.258 44.184 42.059 -0.221 0.000 1.268 469 L HN 0.403 nan 8.230 nan 0.000 0.428 470 I N 2.105 122.606 120.570 -0.116 0.000 2.439 470 I HA 0.358 4.536 4.170 0.013 0.000 0.285 470 I C -0.726 175.280 176.117 -0.185 0.000 1.021 470 I CA 0.071 61.371 61.300 -0.000 0.000 1.091 470 I CB 1.557 39.595 38.000 0.065 0.000 1.242 470 I HN 0.211 nan 8.210 nan 0.000 0.439 471 F N 5.067 125.035 119.950 0.030 0.000 2.425 471 F HA 0.648 5.183 4.527 0.013 0.000 0.331 471 F C 0.239 176.072 175.800 0.056 0.000 1.085 471 F CA -0.316 57.674 58.000 -0.017 0.000 1.028 471 F CB 1.242 40.212 39.000 -0.050 0.000 1.177 471 F HN 0.566 nan 8.300 nan 0.000 0.487 472 H N -0.089 119.059 119.070 0.130 0.000 3.064 472 H HA 0.632 5.195 4.556 0.012 0.000 0.352 472 H C -1.028 174.322 175.328 0.036 0.000 1.260 472 H CA -1.603 54.493 56.048 0.080 0.000 1.160 472 H CB 0.828 30.620 29.762 0.050 0.000 1.879 472 H HN 0.794 nan 8.280 nan 0.000 0.544 473 C N 1.079 120.476 119.300 0.161 0.000 3.798 473 C HA 0.525 4.993 4.460 0.013 0.000 0.303 473 C C 1.672 176.715 174.990 0.088 0.000 3.510 473 C CA -0.049 58.987 59.018 0.031 0.000 1.778 473 C CB 0.786 28.495 27.740 -0.051 0.000 3.915 473 C HN 1.054 nan 8.230 nan 0.000 0.510 474 E N 0.020 120.102 120.200 -0.197 0.000 2.047 474 E HA -0.034 4.324 4.350 0.013 0.000 0.191 474 E C 0.687 176.941 176.600 -0.577 0.000 0.987 474 E CA 1.732 57.810 56.400 -0.536 0.000 0.799 474 E CB -0.088 28.942 29.700 -1.116 0.000 0.752 474 E HN 0.764 nan 8.360 nan 0.000 0.449 475 F N -0.804 119.236 119.950 0.150 0.000 2.859 475 F HA 0.239 4.774 4.527 0.013 0.000 0.324 475 F C 0.150 176.043 175.800 0.156 0.000 1.158 475 F CA -0.087 57.994 58.000 0.134 0.000 1.147 475 F CB 0.273 39.340 39.000 0.111 0.000 1.137 475 F HN -0.159 nan 8.300 nan 0.000 0.516 476 S N 0.422 116.299 115.700 0.295 0.000 3.378 476 S HA -0.320 4.158 4.470 0.013 0.000 0.365 476 S C 1.029 175.807 174.600 0.296 0.000 0.951 476 S CA 0.663 59.020 58.200 0.262 0.000 1.274 476 S CB -1.678 61.685 63.200 0.272 0.000 0.915 476 S HN 0.687 nan 8.310 nan 0.000 0.513 477 S N 0.364 116.235 115.700 0.285 0.000 2.438 477 S HA 0.205 4.683 4.470 0.013 0.000 0.220 477 S C 1.516 176.261 174.600 0.242 0.000 1.045 477 S CA 0.592 58.954 58.200 0.270 0.000 0.940 477 S CB 0.036 63.377 63.200 0.234 0.000 0.863 477 S HN 0.557 nan 8.310 nan 0.000 0.539 478 E N 0.662 120.974 120.200 0.186 0.000 2.288 478 E HA 0.353 4.711 4.350 0.013 0.000 0.200 478 E C 2.257 178.901 176.600 0.074 0.000 0.880 478 E CA 0.241 56.731 56.400 0.150 0.000 0.971 478 E CB -0.504 29.286 29.700 0.151 0.000 0.954 478 E HN 0.356 nan 8.360 nan 0.000 0.489 479 R N 0.486 121.026 120.500 0.067 0.000 2.081 479 R HA -0.053 4.295 4.340 0.013 0.000 0.235 479 R C 2.234 178.529 176.300 -0.010 0.000 1.131 479 R CA 1.458 57.574 56.100 0.025 0.000 0.960 479 R CB -0.498 29.808 30.300 0.012 0.000 0.856 479 R HN 0.199 nan 8.270 nan 0.000 0.436 480 G N 1.330 110.134 108.800 0.007 0.000 2.480 480 G HA2 -0.208 3.760 3.960 0.013 0.000 0.216 480 G HA3 -0.208 3.760 3.960 0.013 0.000 0.216 480 G C -1.019 173.797 174.900 -0.140 0.000 1.200 480 G CA 0.580 45.674 45.100 -0.011 0.000 0.782 480 G HN 0.268 nan 8.290 nan 0.000 0.554 481 P HA -0.147 nan 4.420 nan 0.000 0.215 481 P C 1.988 179.125 177.300 -0.272 0.000 1.157 481 P CA 1.319 64.219 63.100 -0.333 0.000 0.874 481 P CB -0.104 31.253 31.700 -0.572 0.000 0.790 482 R N -0.583 119.819 120.500 -0.163 0.000 2.073 482 R HA -0.154 4.193 4.340 0.013 0.000 0.234 482 R C 2.198 178.445 176.300 -0.089 0.000 1.134 482 R CA 1.990 58.038 56.100 -0.088 0.000 0.952 482 R CB -0.924 29.360 30.300 -0.027 0.000 0.850 482 R HN 0.122 nan 8.270 nan 0.000 0.433 483 M N 0.068 119.590 119.600 -0.130 0.000 2.159 483 M HA -0.174 4.313 4.480 0.013 0.000 0.263 483 M C 2.391 178.486 176.300 -0.343 0.000 1.063 483 M CA 1.616 56.847 55.300 -0.116 0.000 1.110 483 M CB -0.542 32.018 32.600 -0.067 0.000 1.374 483 M HN 0.274 nan 8.290 nan 0.000 0.411 484 C N 0.425 119.297 119.300 -0.713 0.000 2.429 484 C HA -0.100 4.367 4.460 0.013 0.000 0.277 484 C C 2.753 177.505 174.990 -0.398 0.000 1.262 484 C CA 1.212 59.638 59.018 -0.988 0.000 1.733 484 C CB -0.986 26.279 27.740 -0.791 0.000 2.010 484 C HN 0.599 nan 8.230 nan 0.000 0.483 485 R N -0.957 119.404 120.500 -0.232 0.000 2.115 485 R HA -0.087 4.261 4.340 0.013 0.000 0.230 485 R C 2.041 178.324 176.300 -0.028 0.000 1.111 485 R CA 1.690 57.730 56.100 -0.100 0.000 0.976 485 R CB -0.561 29.704 30.300 -0.059 0.000 0.870 485 R HN 0.688 nan 8.270 nan 0.000 0.445 486 F N 1.485 121.360 119.950 -0.125 0.000 2.113 486 F HA -0.159 4.376 4.527 0.013 0.000 0.297 486 F C 1.924 177.708 175.800 -0.027 0.000 1.103 486 F CA 1.246 59.211 58.000 -0.060 0.000 1.248 486 F CB -0.060 38.910 39.000 -0.049 0.000 0.999 486 F HN -0.160 nan 8.300 nan 0.000 0.475 487 I N 0.667 121.164 120.570 -0.123 0.000 2.286 487 I HA -0.238 3.940 4.170 0.013 0.000 0.248 487 I C 2.447 178.496 176.117 -0.113 0.000 1.115 487 I CA 1.218 62.436 61.300 -0.137 0.000 1.392 487 I CB -1.298 36.777 38.000 0.124 0.000 1.065 487 I HN 0.202 nan 8.210 nan 0.000 0.418 488 R N 1.986 122.432 120.500 -0.090 0.000 2.075 488 R HA -0.196 4.151 4.340 0.013 0.000 0.232 488 R C 2.202 178.453 176.300 -0.081 0.000 1.126 488 R CA 1.977 58.048 56.100 -0.048 0.000 0.963 488 R CB -0.631 29.646 30.300 -0.039 0.000 0.858 488 R HN 0.622 nan 8.270 nan 0.000 0.435 489 E N 0.084 120.207 120.200 -0.129 0.000 2.051 489 E HA -0.236 4.121 4.350 0.013 0.000 0.192 489 E C 1.634 178.135 176.600 -0.164 0.000 0.991 489 E CA 0.953 57.279 56.400 -0.124 0.000 0.799 489 E CB -0.302 29.344 29.700 -0.089 0.000 0.748 489 E HN 0.139 nan 8.360 nan 0.000 0.449 490 R N 0.864 121.178 120.500 -0.310 0.000 2.105 490 R HA -0.132 4.216 4.340 0.013 0.000 0.239 490 R C 1.999 178.238 176.300 -0.102 0.000 1.135 490 R CA 1.574 57.526 56.100 -0.248 0.000 0.967 490 R CB -0.875 29.186 30.300 -0.398 0.000 0.861 490 R HN 0.399 nan 8.270 nan 0.000 0.442 491 D N 0.533 120.894 120.400 -0.065 0.000 2.144 491 D HA -0.105 4.542 4.640 0.013 0.000 0.200 491 D C 1.870 178.131 176.300 -0.064 0.000 0.978 491 D CA 0.813 54.806 54.000 -0.011 0.000 0.833 491 D CB 0.140 40.965 40.800 0.042 0.000 0.961 491 D HN -0.049 nan 8.370 nan 0.000 0.470 492 R N 0.358 120.825 120.500 -0.054 0.000 2.096 492 R HA -0.001 4.347 4.340 0.013 0.000 0.235 492 R C 2.179 178.460 176.300 -0.032 0.000 1.127 492 R CA 1.029 57.109 56.100 -0.032 0.000 0.968 492 R CB -0.893 29.409 30.300 0.003 0.000 0.861 492 R HN 0.195 nan 8.270 nan 0.000 0.440 493 A N 0.740 123.536 122.820 -0.041 0.000 1.933 493 A HA -0.118 4.209 4.320 0.013 0.000 0.218 493 A C 2.049 179.616 177.584 -0.029 0.000 1.175 493 A CA 1.800 53.818 52.037 -0.033 0.000 0.628 493 A CB -0.349 18.628 19.000 -0.039 0.000 0.814 493 A HN 0.232 nan 8.150 nan 0.000 0.444 494 V N -3.463 116.431 119.914 -0.033 0.000 3.596 494 V HA 0.290 4.417 4.120 0.013 0.000 0.289 494 V C 0.029 176.079 176.094 -0.073 0.000 1.336 494 V CA -0.334 61.953 62.300 -0.021 0.000 1.137 494 V CB -0.804 31.042 31.823 0.039 0.000 0.966 494 V HN 0.376 nan 8.190 nan 0.000 0.428 495 N N 0.667 119.299 118.700 -0.114 0.000 2.380 495 N HA 0.415 5.162 4.740 0.013 0.000 0.290 495 N C -1.498 173.956 175.510 -0.092 0.000 1.236 495 N CA -0.511 52.433 53.050 -0.177 0.000 0.780 495 N CB 2.029 40.338 38.487 -0.297 0.000 1.438 495 N HN 0.208 nan 8.380 nan 0.000 0.491 496 D N 1.107 121.452 120.400 -0.091 0.000 2.316 496 D HA 0.077 4.725 4.640 0.013 0.000 0.245 496 D C -0.137 176.161 176.300 -0.002 0.000 1.171 496 D CA 0.012 53.996 54.000 -0.025 0.000 0.856 496 D CB 0.211 40.993 40.800 -0.030 0.000 1.090 496 D HN 0.320 nan 8.370 nan 0.000 0.476 497 Y N 4.516 124.774 120.300 -0.070 0.000 2.987 497 Y HA -0.024 4.534 4.550 0.013 0.000 0.339 497 Y C -1.189 174.690 175.900 -0.035 0.000 1.272 497 Y CA -0.504 57.565 58.100 -0.052 0.000 1.562 497 Y CB 0.726 39.177 38.460 -0.015 0.000 1.253 497 Y HN 0.314 nan 8.280 nan 0.000 0.604 498 P HA 0.187 nan 4.420 nan 0.000 0.274 498 P C -0.659 176.322 177.300 -0.532 0.000 1.673 498 P CA -0.175 62.343 63.100 -0.969 0.000 1.193 498 P CB 0.302 31.195 31.700 -1.345 0.000 1.571 499 S N 0.625 116.125 115.700 -0.334 0.000 2.563 499 S HA 0.272 4.750 4.470 0.013 0.000 0.284 499 S C 0.273 174.672 174.600 -0.335 0.000 1.331 499 S CA 0.392 58.408 58.200 -0.307 0.000 1.047 499 S CB 0.131 63.177 63.200 -0.256 0.000 0.859 499 S HN 0.165 nan 8.310 nan 0.000 0.514 500 L N 1.238 122.250 121.223 -0.353 0.000 2.469 500 L HA 0.369 4.717 4.340 0.013 0.000 0.256 500 L C -0.401 176.238 176.870 -0.384 0.000 1.006 500 L CA -0.794 53.836 54.840 -0.350 0.000 0.832 500 L CB 1.332 43.248 42.059 -0.238 0.000 1.421 500 L HN 0.586 nan 8.230 nan 0.000 0.410 501 Y N -0.066 120.046 120.300 -0.314 0.000 2.365 501 Y HA 0.058 4.616 4.550 0.012 0.000 0.293 501 Y C 0.245 175.764 175.900 -0.635 0.000 1.119 501 Y CA 0.453 58.216 58.100 -0.562 0.000 1.203 501 Y CB 0.174 38.118 38.460 -0.861 0.000 1.026 501 Y HN 0.300 nan 8.280 nan 0.000 0.549 502 Y N 0.493 120.847 120.300 0.090 0.000 2.658 502 Y HA 0.350 4.908 4.550 0.013 0.000 0.362 502 Y C -1.883 173.994 175.900 -0.038 0.000 1.017 502 Y CA -3.601 54.524 58.100 0.040 0.000 1.134 502 Y CB 0.301 38.814 38.460 0.089 0.000 1.144 502 Y HN -0.045 nan 8.280 nan 0.000 0.655 503 P HA -0.110 nan 4.420 nan 0.000 0.229 503 P C 0.068 177.267 177.300 -0.169 0.000 1.160 503 P CA 0.935 63.957 63.100 -0.130 0.000 0.777 503 P CB 0.832 32.407 31.700 -0.208 0.000 0.814 504 E N 0.330 120.467 120.200 -0.105 0.000 2.235 504 E HA 0.431 4.789 4.350 0.013 0.000 0.252 504 E C -0.854 175.680 176.600 -0.110 0.000 0.886 504 E CA -0.404 55.872 56.400 -0.207 0.000 0.767 504 E CB 0.577 30.163 29.700 -0.190 0.000 1.205 504 E HN -0.056 nan 8.360 nan 0.000 0.421 505 M N 3.422 122.925 119.600 -0.162 0.000 2.457 505 M HA 0.456 4.944 4.480 0.013 0.000 0.300 505 M C -1.441 174.719 176.300 -0.234 0.000 1.141 505 M CA -0.805 54.470 55.300 -0.042 0.000 0.901 505 M CB 1.877 34.551 32.600 0.124 0.000 1.687 505 M HN 0.428 nan 8.290 nan 0.000 0.449 506 Y N 1.184 121.582 120.300 0.163 0.000 2.609 506 Y HA 0.706 5.263 4.550 0.012 0.000 0.342 506 Y C -0.469 175.466 175.900 0.058 0.000 1.058 506 Y CA -0.874 57.266 58.100 0.065 0.000 1.055 506 Y CB 1.826 40.314 38.460 0.047 0.000 1.292 506 Y HN 0.496 nan 8.280 nan 0.000 0.476 507 I N 2.394 123.007 120.570 0.073 0.000 2.530 507 I HA 0.280 4.457 4.170 0.013 0.000 0.297 507 I C -1.142 175.028 176.117 0.090 0.000 1.011 507 I CA -1.091 60.199 61.300 -0.016 0.000 1.107 507 I CB 1.958 39.669 38.000 -0.481 0.000 1.285 507 I HN 0.307 nan 8.210 nan 0.000 0.436 508 L N 6.223 127.543 121.223 0.162 0.000 2.342 508 L HA 0.252 4.599 4.340 0.013 0.000 0.285 508 L C 0.216 177.230 176.870 0.240 0.000 1.095 508 L CA -0.157 54.778 54.840 0.158 0.000 0.843 508 L CB 0.097 42.201 42.059 0.075 0.000 1.201 508 L HN 0.427 nan 8.230 nan 0.000 0.445 509 K N 4.429 125.011 120.400 0.302 0.000 2.447 509 K HA 0.445 4.773 4.320 0.013 0.000 0.281 509 K C 1.135 177.854 176.600 0.199 0.000 1.031 509 K CA 1.080 57.559 56.287 0.320 0.000 1.019 509 K CB 0.242 32.873 32.500 0.218 0.000 0.918 509 K HN 0.861 nan 8.250 nan 0.000 0.476 510 G N 2.493 111.419 108.800 0.210 0.000 2.195 510 G HA2 -0.211 3.757 3.960 0.013 0.000 0.246 510 G HA3 -0.211 3.757 3.960 0.013 0.000 0.246 510 G C 0.792 175.807 174.900 0.192 0.000 0.984 510 G CA 0.040 45.255 45.100 0.191 0.000 0.633 510 G HN 1.452 nan 8.290 nan 0.000 0.525 511 G N -0.791 108.107 108.800 0.163 0.000 2.633 511 G HA2 -0.141 3.826 3.960 0.013 0.000 0.263 511 G HA3 -0.141 3.826 3.960 0.013 0.000 0.263 511 G C 0.548 175.424 174.900 -0.040 0.000 1.310 511 G CA 0.952 46.107 45.100 0.092 0.000 0.914 511 G HN 1.519 nan 8.290 nan 0.000 0.569 512 Y N 1.591 121.751 120.300 -0.234 0.000 2.224 512 Y HA -0.124 4.433 4.550 0.012 0.000 0.289 512 Y C 2.957 178.765 175.900 -0.152 0.000 1.146 512 Y CA 2.853 60.827 58.100 -0.210 0.000 1.182 512 Y CB -0.274 38.110 38.460 -0.127 0.000 0.983 512 Y HN 0.717 nan 8.280 nan 0.000 0.524 513 K N 0.149 120.426 120.400 -0.205 0.000 2.160 513 K HA -0.209 4.119 4.320 0.013 0.000 0.206 513 K C 1.482 177.972 176.600 -0.185 0.000 1.047 513 K CA 2.152 58.212 56.287 -0.379 0.000 0.930 513 K CB -0.151 32.299 32.500 -0.084 0.000 0.720 513 K HN 0.341 nan 8.250 nan 0.000 0.450 514 E N -0.700 119.471 120.200 -0.048 0.000 2.415 514 E HA -0.045 4.313 4.350 0.013 0.000 0.197 514 E C 1.572 178.149 176.600 -0.038 0.000 1.007 514 E CA 0.236 56.626 56.400 -0.017 0.000 0.890 514 E CB -0.017 29.714 29.700 0.052 0.000 0.891 514 E HN 0.355 nan 8.360 nan 0.000 0.496 515 F N 0.979 120.802 119.950 -0.211 0.000 2.149 515 F HA -0.103 4.432 4.527 0.012 0.000 0.294 515 F C 2.107 177.773 175.800 -0.222 0.000 1.095 515 F CA 0.733 58.618 58.000 -0.192 0.000 1.276 515 F CB -0.213 38.654 39.000 -0.222 0.000 1.023 515 F HN -0.062 nan 8.300 nan 0.000 0.480 516 F N 2.923 122.585 119.950 -0.480 0.000 2.065 516 F HA -0.146 4.389 4.527 0.013 0.000 0.298 516 F C -0.793 174.803 175.800 -0.340 0.000 1.112 516 F CA 1.692 59.386 58.000 -0.510 0.000 1.212 516 F CB -2.023 36.526 39.000 -0.752 0.000 0.975 516 F HN -0.055 nan 8.300 nan 0.000 0.476 517 P HA -0.158 nan 4.420 nan 0.000 0.222 517 P C 1.012 178.020 177.300 -0.486 0.000 1.147 517 P CA 1.493 64.281 63.100 -0.519 0.000 0.790 517 P CB -0.203 31.345 31.700 -0.253 0.000 0.780 518 Q N -1.235 118.266 119.800 -0.498 0.000 2.250 518 Q HA -0.016 4.332 4.340 0.013 0.000 0.200 518 Q C 0.523 175.971 176.000 -0.920 0.000 0.941 518 Q CA 0.992 56.422 55.803 -0.622 0.000 0.872 518 Q CB 0.130 28.563 28.738 -0.509 0.000 0.965 518 Q HN 0.563 nan 8.270 nan 0.000 0.480 519 H N -0.025 118.680 119.070 -0.609 0.000 2.514 519 H HA 0.165 4.729 4.556 0.013 0.000 0.226 519 H C -1.813 173.376 175.328 -0.231 0.000 1.421 519 H CA -1.368 54.434 56.048 -0.410 0.000 1.394 519 H CB 1.259 30.636 29.762 -0.642 0.000 1.701 519 H HN 0.074 nan 8.280 nan 0.000 0.515 520 P HA -0.145 nan 4.420 nan 0.000 0.219 520 P C 1.230 178.581 177.300 0.086 0.000 1.146 520 P CA 1.048 64.049 63.100 -0.165 0.000 0.808 520 P CB 0.603 32.045 31.700 -0.431 0.000 0.779 521 N N -1.164 117.572 118.700 0.059 0.000 2.521 521 N HA -0.003 4.744 4.740 0.013 0.000 0.188 521 N C 0.732 176.191 175.510 -0.086 0.000 1.146 521 N CA 0.264 53.301 53.050 -0.022 0.000 0.893 521 N CB -0.713 37.708 38.487 -0.110 0.000 0.975 521 N HN 0.057 nan 8.380 nan 0.000 0.451 522 F N -0.774 119.268 119.950 0.154 0.000 2.693 522 F HA 0.295 4.830 4.527 0.013 0.000 0.303 522 F C 0.415 176.387 175.800 0.288 0.000 1.097 522 F CA -0.341 57.799 58.000 0.234 0.000 1.330 522 F CB 0.151 39.348 39.000 0.329 0.000 1.067 522 F HN -0.065 nan 8.300 nan 0.000 0.565 523 C N -0.202 119.322 119.300 0.375 0.000 2.470 523 C HA 0.665 5.132 4.460 0.013 0.000 0.341 523 C C -0.127 174.912 174.990 0.082 0.000 1.190 523 C CA -1.025 58.181 59.018 0.314 0.000 1.904 523 C CB 1.539 29.601 27.740 0.538 0.000 2.354 523 C HN 0.362 nan 8.230 nan 0.000 0.509 524 E N 1.770 121.865 120.200 -0.175 0.000 2.287 524 E HA 0.406 4.764 4.350 0.013 0.000 0.274 524 E C -2.697 173.580 176.600 -0.539 0.000 0.896 524 E CA -1.265 54.965 56.400 -0.282 0.000 0.788 524 E CB 1.942 31.495 29.700 -0.245 0.000 1.244 524 E HN 0.414 nan 8.360 nan 0.000 0.408 525 P HA -0.031 nan 4.420 nan 0.000 0.270 525 P C -0.698 176.580 177.300 -0.037 0.000 1.223 525 P CA -0.003 63.027 63.100 -0.118 0.000 0.785 525 P CB 0.502 32.147 31.700 -0.091 0.000 0.923 526 Q N 1.355 121.194 119.800 0.065 0.000 2.780 526 Q HA 0.117 4.464 4.340 0.013 0.000 0.234 526 Q C -0.217 175.912 176.000 0.215 0.000 1.355 526 Q CA 0.753 56.707 55.803 0.252 0.000 0.919 526 Q CB -0.236 28.643 28.738 0.235 0.000 1.645 526 Q HN 0.386 nan 8.270 nan 0.000 0.568 527 D N 0.025 120.346 120.400 -0.131 0.000 2.713 527 D HA 0.273 4.920 4.640 0.013 0.000 0.306 527 D C -1.991 173.919 176.300 -0.650 0.000 1.299 527 D CA -0.524 53.274 54.000 -0.337 0.000 0.823 527 D CB 1.659 42.399 40.800 -0.101 0.000 1.353 527 D HN 0.140 nan 8.370 nan 0.000 0.447 528 Y N 1.374 121.373 120.300 -0.502 0.000 2.396 528 Y HA 0.490 5.048 4.550 0.012 0.000 0.332 528 Y C -1.457 174.377 175.900 -0.111 0.000 1.034 528 Y CA -0.848 57.090 58.100 -0.270 0.000 1.057 528 Y CB 1.203 39.535 38.460 -0.213 0.000 1.220 528 Y HN 0.358 nan 8.280 nan 0.000 0.440 529 R N 7.999 128.297 120.500 -0.337 0.000 2.371 529 R HA 0.542 4.889 4.340 0.013 0.000 0.312 529 R C -2.997 172.995 176.300 -0.514 0.000 0.980 529 R CA -1.958 53.871 56.100 -0.451 0.000 0.867 529 R CB 1.328 31.384 30.300 -0.407 0.000 1.163 529 R HN 0.415 nan 8.270 nan 0.000 0.492 530 P HA -0.013 nan 4.420 nan 0.000 0.272 530 P C 0.563 177.856 177.300 -0.013 0.000 1.230 530 P CA -0.231 62.698 63.100 -0.286 0.000 0.788 530 P CB 0.688 32.302 31.700 -0.143 0.000 0.949 531 M N 2.532 122.145 119.600 0.022 0.000 2.159 531 M HA -0.201 4.287 4.480 0.013 0.000 0.263 531 M C 0.777 177.263 176.300 0.310 0.000 1.063 531 M CA 2.152 57.521 55.300 0.115 0.000 1.110 531 M CB -0.494 32.115 32.600 0.016 0.000 1.374 531 M HN 0.311 nan 8.290 nan 0.000 0.411 532 N N -0.791 118.051 118.700 0.235 0.000 2.362 532 N HA -0.080 4.668 4.740 0.013 0.000 0.211 532 N C 0.084 175.712 175.510 0.196 0.000 1.170 532 N CA -0.044 53.135 53.050 0.214 0.000 0.828 532 N CB -0.955 37.633 38.487 0.168 0.000 1.034 532 N HN 0.363 nan 8.380 nan 0.000 0.475 533 H N 1.663 120.829 119.070 0.159 0.000 3.046 533 H HA -0.010 4.554 4.556 0.013 0.000 0.303 533 H C 0.658 176.093 175.328 0.178 0.000 1.002 533 H CA 0.318 56.462 56.048 0.159 0.000 1.460 533 H CB 0.913 30.792 29.762 0.194 0.000 1.493 533 H HN 0.127 nan 8.280 nan 0.000 0.559 534 E N 4.386 124.482 120.200 -0.173 0.000 2.149 534 E HA -0.252 4.106 4.350 0.013 0.000 0.215 534 E C 1.673 178.308 176.600 0.058 0.000 1.055 534 E CA 2.055 58.402 56.400 -0.089 0.000 0.870 534 E CB -0.419 29.158 29.700 -0.205 0.000 0.764 534 E HN 0.784 nan 8.360 nan 0.000 0.463 535 A N -1.154 121.810 122.820 0.240 0.000 2.235 535 A HA -0.005 4.322 4.320 0.013 0.000 0.208 535 A C 0.870 178.285 177.584 -0.281 0.000 1.172 535 A CA 0.280 52.348 52.037 0.052 0.000 0.786 535 A CB -0.317 18.691 19.000 0.013 0.000 0.804 535 A HN 0.158 nan 8.150 nan 0.000 0.479 536 F N -0.885 119.087 119.950 0.036 0.000 2.791 536 F HA 0.247 4.781 4.527 0.012 0.000 0.316 536 F C 1.407 177.066 175.800 -0.235 0.000 1.134 536 F CA -0.617 57.220 58.000 -0.271 0.000 1.222 536 F CB 0.346 38.923 39.000 -0.706 0.000 1.034 536 F HN 0.045 nan 8.300 nan 0.000 0.516 537 K N 0.409 120.827 120.400 0.030 0.000 2.152 537 K HA -0.163 4.165 4.320 0.013 0.000 0.206 537 K C 1.001 177.600 176.600 -0.001 0.000 1.048 537 K CA 1.748 58.055 56.287 0.034 0.000 0.933 537 K CB -0.077 32.437 32.500 0.023 0.000 0.721 537 K HN 0.324 nan 8.250 nan 0.000 0.447 538 D N 1.012 121.386 120.400 -0.045 0.000 2.149 538 D HA -0.109 4.539 4.640 0.013 0.000 0.201 538 D C 1.710 177.990 176.300 -0.033 0.000 0.972 538 D CA 1.068 55.042 54.000 -0.044 0.000 0.835 538 D CB 0.058 40.821 40.800 -0.062 0.000 0.966 538 D HN 0.221 nan 8.370 nan 0.000 0.476 539 E N 1.023 121.180 120.200 -0.073 0.000 2.150 539 E HA -0.078 4.279 4.350 0.013 0.000 0.193 539 E C 2.118 178.759 176.600 0.068 0.000 0.985 539 E CA 0.099 56.477 56.400 -0.037 0.000 0.814 539 E CB -0.267 29.353 29.700 -0.133 0.000 0.752 539 E HN 0.219 nan 8.360 nan 0.000 0.466 540 L N 0.565 121.821 121.223 0.056 0.000 2.056 540 L HA -0.184 4.164 4.340 0.013 0.000 0.207 540 L C 1.871 178.822 176.870 0.136 0.000 1.078 540 L CA 1.580 56.580 54.840 0.266 0.000 0.749 540 L CB 0.018 42.268 42.059 0.318 0.000 0.901 540 L HN -0.029 nan 8.230 nan 0.000 0.433 541 K N -0.866 119.574 120.400 0.066 0.000 2.001 541 K HA -0.140 4.187 4.320 0.013 0.000 0.208 541 K C 1.986 178.572 176.600 -0.022 0.000 1.048 541 K CA 2.014 58.303 56.287 0.003 0.000 0.932 541 K CB -0.411 32.078 32.500 -0.018 0.000 0.715 541 K HN 0.308 nan 8.250 nan 0.000 0.437 542 T N 0.880 115.435 114.554 0.003 0.000 2.653 542 T HA -0.208 4.150 4.350 0.013 0.000 0.268 542 T C 1.509 176.191 174.700 -0.030 0.000 1.035 542 T CA 1.600 63.697 62.100 -0.004 0.000 1.154 542 T CB -0.371 68.521 68.868 0.039 0.000 0.862 542 T HN 0.159 nan 8.240 nan 0.000 0.441 543 F N 1.791 121.675 119.950 -0.110 0.000 2.134 543 F HA -0.056 4.478 4.527 0.012 0.000 0.299 543 F C 2.534 178.187 175.800 -0.245 0.000 1.097 543 F CA 1.157 59.031 58.000 -0.210 0.000 1.264 543 F CB -0.038 38.749 39.000 -0.354 0.000 1.001 543 F HN -0.082 nan 8.300 nan 0.000 0.479 544 R N 0.230 120.658 120.500 -0.120 0.000 2.120 544 R HA -0.117 4.231 4.340 0.013 0.000 0.234 544 R C 2.117 178.384 176.300 -0.055 0.000 1.123 544 R CA 1.045 57.104 56.100 -0.069 0.000 0.975 544 R CB -0.962 29.323 30.300 -0.025 0.000 0.866 544 R HN 0.376 nan 8.270 nan 0.000 0.446 545 L N 0.575 121.725 121.223 -0.122 0.000 2.633 545 L HA -0.098 4.249 4.340 0.013 0.000 0.235 545 L C 1.785 178.669 176.870 0.024 0.000 1.163 545 L CA 1.030 55.845 54.840 -0.041 0.000 0.859 545 L CB -0.187 41.814 42.059 -0.097 0.000 0.973 545 L HN 0.114 nan 8.230 nan 0.000 0.451 546 K N -0.500 119.793 120.400 -0.179 0.000 2.361 546 K HA 0.046 4.374 4.320 0.013 0.000 0.194 546 K C 0.969 177.457 176.600 -0.187 0.000 1.032 546 K CA 0.080 56.202 56.287 -0.274 0.000 1.048 546 K CB 0.369 32.487 32.500 -0.636 0.000 0.842 546 K HN 0.303 nan 8.250 nan 0.000 0.526 547 T N -0.456 114.060 114.554 -0.063 0.000 2.898 547 T HA 0.072 4.430 4.350 0.013 0.000 0.301 547 T C 1.129 175.801 174.700 -0.048 0.000 1.049 547 T CA -0.620 61.474 62.100 -0.010 0.000 1.095 547 T CB 1.372 70.304 68.868 0.106 0.000 0.976 547 T HN 0.267 nan 8.240 nan 0.000 0.539 548 R N 1.299 121.735 120.500 -0.107 0.000 2.193 548 R HA 0.082 4.430 4.340 0.013 0.000 0.229 548 R C 0.827 176.957 176.300 -0.283 0.000 1.110 548 R CA 0.813 56.808 56.100 -0.174 0.000 0.988 548 R CB -0.252 29.962 30.300 -0.144 0.000 0.871 548 R HN 0.671 nan 8.270 nan 0.000 0.458 549 S N -1.586 113.964 115.700 -0.251 0.000 2.552 549 S HA 0.329 4.807 4.470 0.013 0.000 0.272 549 S C -0.971 173.554 174.600 -0.125 0.000 1.150 549 S CA -0.813 57.156 58.200 -0.384 0.000 0.849 549 S CB 0.571 63.635 63.200 -0.228 0.000 1.113 549 S HN 0.441 nan 8.310 nan 0.000 0.458 550 W N 2.375 123.676 121.300 0.002 0.000 3.517 550 W HA 0.892 5.557 4.660 0.009 0.000 0.234 550 W C 0.493 177.024 176.519 0.021 0.000 0.972 550 W CA 0.270 57.625 57.345 0.016 0.000 2.002 550 W CB -0.155 29.316 29.460 0.018 0.000 1.018 550 W HN 1.186 nan 8.180 nan 0.000 0.712 551 A N 0.000 122.935 122.820 0.192 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