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 1fp5_1_A DATA FIRST_RESID 336 DATA SEQUENCE VSAYLSRPSP FDLFIRKSPT ITcLVVDLAP SKGTVNLTWS RASGKPVNHS DATA SEQUENCE TRKEEKQRNG TLTVTSTLPV GTRDWIEGET YQcRVTHPHL PRALMRSTTK DATA SEQUENCE TSGPRAAPEV YAFATPEWPG SRDKRTLAcL IQNFMPEDIS VQWLHNEVQL DATA SEQUENCE PDARHSTTQP RKTKGSGFFV FSRLEVTRAE WEQKDEFIcR AVHEAASPSQ DATA SEQUENCE TVQRAVSV 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 336 V HA 0.000 nan 4.120 nan 0.000 0.244 336 V C 0.000 176.038 176.094 -0.093 0.000 1.182 336 V CA 0.000 62.239 62.300 -0.102 0.000 1.235 336 V CB 0.000 31.734 31.823 -0.148 0.000 1.184 337 S N 2.027 117.683 115.700 -0.074 0.000 2.648 337 S HA 1.015 5.485 4.470 -0.000 0.000 0.305 337 S C -0.272 174.195 174.600 -0.221 0.000 1.094 337 S CA -0.276 57.830 58.200 -0.157 0.000 0.983 337 S CB 2.845 65.978 63.200 -0.112 0.000 1.101 337 S HN 1.771 nan 8.310 nan 0.000 0.514 338 A N 0.873 123.398 122.820 -0.492 0.000 2.475 338 A HA 0.820 5.140 4.320 -0.000 0.000 0.301 338 A C -1.955 175.222 177.584 -0.677 0.000 1.059 338 A CA -0.782 51.028 52.037 -0.379 0.000 0.710 338 A CB 0.919 19.795 19.000 -0.205 0.000 1.288 338 A HN 0.797 nan 8.150 nan 0.000 0.408 339 Y N 0.261 120.558 120.300 -0.005 0.000 2.504 339 Y HA 0.679 5.229 4.550 -0.000 0.000 0.344 339 Y C -0.717 175.201 175.900 0.030 0.000 1.023 339 Y CA -1.004 57.105 58.100 0.015 0.000 1.020 339 Y CB 2.147 40.618 38.460 0.019 0.000 1.282 339 Y HN 0.617 nan 8.280 nan 0.000 0.454 340 L N 3.032 124.367 121.223 0.187 0.000 2.381 340 L HA 0.827 5.167 4.340 -0.000 0.000 0.274 340 L C -0.482 176.487 176.870 0.165 0.000 0.988 340 L CA -0.465 54.479 54.840 0.173 0.000 0.824 340 L CB 1.718 43.871 42.059 0.156 0.000 1.263 340 L HN 0.708 nan 8.230 nan 0.000 0.410 341 S N 3.998 119.778 115.700 0.134 0.000 2.568 341 S HA 0.776 5.246 4.470 -0.000 0.000 0.302 341 S C -0.058 174.552 174.600 0.017 0.000 1.082 341 S CA -0.988 57.259 58.200 0.077 0.000 1.009 341 S CB 1.801 65.024 63.200 0.040 0.000 1.069 341 S HN 0.678 nan 8.310 nan 0.000 0.500 342 R N 0.566 121.067 120.500 0.002 0.000 2.652 342 R HA 0.438 4.778 4.340 -0.000 0.000 0.271 342 R C -2.488 173.626 176.300 -0.310 0.000 1.129 342 R CA -1.680 54.346 56.100 -0.124 0.000 1.200 342 R CB -0.373 29.981 30.300 0.089 0.000 1.146 342 R HN 0.439 nan 8.270 nan 0.000 0.581 343 P HA -0.005 nan 4.420 nan 0.000 0.272 343 P C -0.719 176.401 177.300 -0.301 0.000 1.223 343 P CA -0.172 62.606 63.100 -0.537 0.000 0.784 343 P CB 0.792 31.985 31.700 -0.845 0.000 0.923 344 S N 2.231 117.810 115.700 -0.203 0.000 2.565 344 S HA 0.240 4.710 4.470 -0.000 0.000 0.276 344 S C -1.804 172.748 174.600 -0.079 0.000 1.326 344 S CA -0.882 57.268 58.200 -0.082 0.000 1.045 344 S CB 0.470 63.670 63.200 -0.001 0.000 0.918 344 S HN 0.219 nan 8.310 nan 0.000 0.505 345 P HA -0.109 nan 4.420 nan 0.000 0.217 345 P C 1.102 178.500 177.300 0.163 0.000 1.148 345 P CA 0.842 64.018 63.100 0.128 0.000 0.828 345 P CB -0.064 31.765 31.700 0.215 0.000 0.783 346 F N 1.026 120.981 119.950 0.008 0.000 2.102 346 F HA -0.184 4.343 4.527 0.000 0.000 0.298 346 F C 1.582 177.353 175.800 -0.048 0.000 1.105 346 F CA 1.725 59.728 58.000 0.005 0.000 1.239 346 F CB -0.790 38.204 39.000 -0.011 0.000 0.991 346 F HN -0.165 nan 8.300 nan 0.000 0.474 347 D N 0.206 120.469 120.400 -0.228 0.000 2.144 347 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 347 D C 2.202 178.267 176.300 -0.391 0.000 0.978 347 D CA 1.141 54.925 54.000 -0.361 0.000 0.833 347 D CB -0.473 40.192 40.800 -0.225 0.000 0.961 347 D HN 0.338 nan 8.370 nan 0.000 0.470 348 L N -0.814 120.153 121.223 -0.427 0.000 2.044 348 L HA -0.008 4.331 4.340 -0.000 0.000 0.205 348 L C 1.664 178.143 176.870 -0.652 0.000 1.075 348 L CA 1.625 56.090 54.840 -0.625 0.000 0.747 348 L CB -0.365 41.148 42.059 -0.910 0.000 0.903 348 L HN -0.058 nan 8.230 nan 0.000 0.435 349 F N -1.912 117.958 119.950 -0.133 0.000 2.559 349 F HA 0.114 4.641 4.527 -0.000 0.000 0.286 349 F C 1.940 177.661 175.800 -0.131 0.000 1.108 349 F CA -0.120 57.821 58.000 -0.098 0.000 1.436 349 F CB -0.056 38.915 39.000 -0.048 0.000 1.130 349 F HN -0.080 nan 8.300 nan 0.000 0.584 350 I N 0.125 120.653 120.570 -0.069 0.000 2.522 350 I HA 0.004 4.174 4.170 -0.000 0.000 0.240 350 I C 2.316 178.260 176.117 -0.289 0.000 1.078 350 I CA 1.009 62.213 61.300 -0.160 0.000 1.422 350 I CB -1.337 36.550 38.000 -0.187 0.000 1.188 350 I HN -0.004 nan 8.210 nan 0.000 0.442 351 R N 1.342 121.504 120.500 -0.564 0.000 2.096 351 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 351 R C 0.321 176.463 176.300 -0.263 0.000 1.127 351 R CA 0.972 56.809 56.100 -0.438 0.000 0.968 351 R CB 0.054 30.008 30.300 -0.577 0.000 0.861 351 R HN 0.258 nan 8.270 nan 0.000 0.440 352 K N -0.443 119.801 120.400 -0.259 0.000 3.192 352 K HA -0.120 4.200 4.320 -0.000 0.000 0.278 352 K C -0.989 175.501 176.600 -0.183 0.000 1.164 352 K CA 0.786 56.959 56.287 -0.190 0.000 0.816 352 K CB -1.882 30.547 32.500 -0.119 0.000 1.256 352 K HN 0.408 nan 8.250 nan 0.000 0.497 353 S N -1.360 114.206 115.700 -0.223 0.000 2.440 353 S HA 0.368 4.838 4.470 -0.000 0.000 0.142 353 S C -2.670 171.787 174.600 -0.239 0.000 1.578 353 S CA -1.296 56.786 58.200 -0.196 0.000 1.260 353 S CB 1.361 64.466 63.200 -0.158 0.000 1.407 353 S HN -0.140 nan 8.310 nan 0.000 0.392 354 P HA 0.363 nan 4.420 nan 0.000 0.268 354 P C 0.013 177.090 177.300 -0.372 0.000 1.205 354 P CA 0.309 63.186 63.100 -0.372 0.000 0.771 354 P CB 0.808 32.233 31.700 -0.459 0.000 0.858 355 T N -0.114 114.203 114.554 -0.394 0.000 2.900 355 T HA 0.788 5.138 4.350 -0.000 0.000 0.303 355 T C -0.333 174.108 174.700 -0.432 0.000 1.142 355 T CA -0.913 60.954 62.100 -0.389 0.000 1.007 355 T CB 0.927 69.633 68.868 -0.270 0.000 1.156 355 T HN 0.367 nan 8.240 nan 0.000 0.490 356 I N -1.024 119.272 120.570 -0.457 0.000 2.740 356 I HA 0.838 5.008 4.170 -0.000 0.000 0.303 356 I C -1.041 174.979 176.117 -0.162 0.000 1.044 356 I CA -0.927 60.170 61.300 -0.338 0.000 1.064 356 I CB 2.540 40.318 38.000 -0.370 0.000 1.249 356 I HN 0.614 nan 8.210 nan 0.000 0.433 357 T N 3.644 118.225 114.554 0.046 0.000 2.881 357 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 357 T C -1.063 173.820 174.700 0.305 0.000 1.000 357 T CA -0.357 61.854 62.100 0.184 0.000 0.978 357 T CB 1.335 70.249 68.868 0.077 0.000 0.997 357 T HN 0.772 nan 8.240 nan 0.000 0.443 358 c N 5.330 124.166 118.600 0.393 0.000 2.255 358 c HA 0.771 5.341 4.570 -0.000 0.000 0.326 358 c C -0.340 173.827 174.090 0.129 0.000 1.258 358 c CA -0.790 55.645 56.329 0.176 0.000 1.676 358 c CB -1.453 40.986 42.510 -0.118 0.000 2.314 358 c HN 0.815 nan 8.230 nan 0.000 0.509 359 L N 8.022 129.329 121.223 0.139 0.000 2.287 359 L HA 0.749 5.089 4.340 -0.000 0.000 0.287 359 L C -0.724 176.242 176.870 0.161 0.000 1.022 359 L CA 0.138 55.064 54.840 0.142 0.000 0.814 359 L CB 1.474 43.620 42.059 0.145 0.000 1.217 359 L HN 0.488 nan 8.230 nan 0.000 0.420 360 V N 5.919 125.886 119.914 0.089 0.000 2.417 360 V HA 0.559 4.679 4.120 -0.000 0.000 0.291 360 V C -0.419 175.707 176.094 0.052 0.000 1.024 360 V CA -0.648 61.680 62.300 0.047 0.000 0.861 360 V CB 1.857 33.670 31.823 -0.018 0.000 0.985 360 V HN 0.542 nan 8.190 nan 0.000 0.436 361 V N 3.598 123.552 119.914 0.066 0.000 2.448 361 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 361 V C -0.555 175.531 176.094 -0.014 0.000 1.025 361 V CA -0.470 61.861 62.300 0.052 0.000 0.859 361 V CB 1.890 33.785 31.823 0.119 0.000 0.988 361 V HN 0.876 nan 8.190 nan 0.000 0.431 362 D N 4.279 124.660 120.400 -0.032 0.000 2.472 362 D HA 0.357 4.997 4.640 -0.000 0.000 0.234 362 D C 0.993 177.288 176.300 -0.007 0.000 1.088 362 D CA -0.316 53.647 54.000 -0.062 0.000 0.882 362 D CB 1.505 42.255 40.800 -0.085 0.000 1.037 362 D HN 0.399 nan 8.370 nan 0.000 0.520 363 L N 1.707 122.929 121.223 -0.001 0.000 2.079 363 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 363 L C 1.171 178.052 176.870 0.019 0.000 1.081 363 L CA 0.964 55.812 54.840 0.013 0.000 0.752 363 L CB -0.277 41.791 42.059 0.014 0.000 0.896 363 L HN 0.349 nan 8.230 nan 0.000 0.433 364 A N -0.261 122.575 122.820 0.026 0.000 2.340 364 A HA 0.615 4.935 4.320 -0.000 0.000 0.297 364 A C -2.545 175.082 177.584 0.072 0.000 1.195 364 A CA -1.161 50.899 52.037 0.039 0.000 0.769 364 A CB 0.615 19.632 19.000 0.029 0.000 1.163 364 A HN -0.131 nan 8.150 nan 0.000 0.472 365 P HA 0.334 nan 4.420 nan 0.000 0.287 365 P C -0.308 177.064 177.300 0.121 0.000 1.281 365 P CA 0.010 63.178 63.100 0.113 0.000 0.781 365 P CB 1.391 33.141 31.700 0.082 0.000 0.903 366 S N 2.173 117.983 115.700 0.184 0.000 2.482 366 S HA 0.502 4.972 4.470 -0.000 0.000 0.303 366 S C -0.341 174.338 174.600 0.132 0.000 1.091 366 S CA -1.026 57.294 58.200 0.199 0.000 1.057 366 S CB 1.152 64.609 63.200 0.429 0.000 1.031 366 S HN 0.365 nan 8.310 nan 0.000 0.485 367 K N 1.752 122.196 120.400 0.074 0.000 2.284 367 K HA 0.658 4.978 4.320 -0.000 0.000 0.287 367 K C 0.208 176.775 176.600 -0.055 0.000 1.081 367 K CA -0.575 55.721 56.287 0.014 0.000 0.910 367 K CB 0.478 32.989 32.500 0.018 0.000 1.088 367 K HN 0.797 nan 8.250 nan 0.000 0.478 368 G N 1.371 110.104 108.800 -0.112 0.000 2.649 368 G HA2 0.416 4.376 3.960 -0.000 0.000 0.290 368 G HA3 0.416 4.376 3.960 -0.000 0.000 0.290 368 G C -1.137 173.685 174.900 -0.131 0.000 1.426 368 G CA -0.892 44.105 45.100 -0.171 0.000 0.794 368 G HN 0.593 nan 8.290 nan 0.000 0.483 369 T N -1.912 112.574 114.554 -0.113 0.000 2.909 369 T HA 0.600 4.950 4.350 -0.000 0.000 0.286 369 T C -0.258 174.415 174.700 -0.045 0.000 1.002 369 T CA -0.596 61.471 62.100 -0.054 0.000 1.074 369 T CB 1.665 70.513 68.868 -0.032 0.000 0.984 369 T HN 0.617 nan 8.240 nan 0.000 0.495 370 V N 3.950 123.886 119.914 0.036 0.000 2.350 370 V HA 0.369 4.489 4.120 -0.000 0.000 0.276 370 V C 0.002 176.124 176.094 0.047 0.000 1.028 370 V CA -1.002 61.361 62.300 0.106 0.000 0.860 370 V CB 0.495 32.427 31.823 0.183 0.000 0.990 370 V HN 0.850 nan 8.190 nan 0.000 0.453 371 N N 5.235 123.948 118.700 0.022 0.000 2.443 371 N HA 0.642 5.382 4.740 -0.000 0.000 0.295 371 N C -1.019 174.469 175.510 -0.036 0.000 1.076 371 N CA -0.436 52.612 53.050 -0.003 0.000 0.919 371 N CB 2.658 41.139 38.487 -0.011 0.000 1.176 371 N HN 0.493 nan 8.380 nan 0.000 0.487 372 L N 1.609 122.797 121.223 -0.058 0.000 2.376 372 L HA 0.428 4.768 4.340 -0.000 0.000 0.275 372 L C -0.352 176.407 176.870 -0.185 0.000 0.987 372 L CA -0.586 54.154 54.840 -0.167 0.000 0.828 372 L CB 1.983 43.927 42.059 -0.191 0.000 1.249 372 L HN 0.334 nan 8.230 nan 0.000 0.409 373 T N 0.460 114.868 114.554 -0.243 0.000 2.807 373 T HA 0.466 4.816 4.350 -0.000 0.000 0.279 373 T C -0.922 173.649 174.700 -0.216 0.000 0.993 373 T CA -0.453 61.567 62.100 -0.134 0.000 0.970 373 T CB 1.074 69.912 68.868 -0.050 0.000 0.950 373 T HN 0.284 nan 8.240 nan 0.000 0.441 374 W N 2.101 123.430 121.300 0.049 0.000 2.512 374 W HA 0.617 5.277 4.660 -0.000 0.000 0.335 374 W C 0.466 177.024 176.519 0.065 0.000 1.088 374 W CA -0.440 56.947 57.345 0.071 0.000 1.236 374 W CB 1.391 30.902 29.460 0.084 0.000 1.307 374 W HN 0.741 nan 8.180 nan 0.000 0.567 375 S N 1.602 117.507 115.700 0.342 0.000 2.550 375 S HA 0.627 5.097 4.470 -0.000 0.000 0.270 375 S C -1.195 173.492 174.600 0.146 0.000 1.145 375 S CA -1.357 56.956 58.200 0.189 0.000 0.852 375 S CB 1.699 64.958 63.200 0.099 0.000 1.119 375 S HN 0.516 nan 8.310 nan 0.000 0.465 376 R N 0.970 121.487 120.500 0.028 0.000 2.346 376 R HA 0.608 4.948 4.340 -0.000 0.000 0.311 376 R C 1.307 177.550 176.300 -0.095 0.000 0.983 376 R CA -0.210 55.812 56.100 -0.131 0.000 0.880 376 R CB 1.491 31.672 30.300 -0.199 0.000 1.100 376 R HN 0.900 nan 8.270 nan 0.000 0.453 377 A N 1.973 124.725 122.820 -0.114 0.000 2.032 377 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 377 A C 1.944 179.485 177.584 -0.072 0.000 1.165 377 A CA 2.192 54.186 52.037 -0.071 0.000 0.645 377 A CB -0.313 18.645 19.000 -0.070 0.000 0.807 377 A HN 0.784 nan 8.150 nan 0.000 0.453 378 S N -2.158 113.482 115.700 -0.100 0.000 2.561 378 S HA 0.330 4.800 4.470 -0.000 0.000 0.225 378 S C 1.592 176.160 174.600 -0.054 0.000 0.977 378 S CA 1.144 59.298 58.200 -0.077 0.000 0.926 378 S CB -0.351 62.794 63.200 -0.093 0.000 0.769 378 S HN 1.927 nan 8.310 nan 0.000 0.533 379 G N 1.115 109.886 108.800 -0.049 0.000 2.234 379 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 379 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 379 G C 0.162 175.048 174.900 -0.024 0.000 0.987 379 G CA 0.356 45.440 45.100 -0.027 0.000 0.625 379 G HN 0.603 nan 8.290 nan 0.000 0.532 380 K N 1.165 121.543 120.400 -0.037 0.000 2.286 380 K HA 0.338 4.658 4.320 -0.000 0.000 0.256 380 K C -2.162 174.430 176.600 -0.015 0.000 0.999 380 K CA -0.952 55.319 56.287 -0.027 0.000 0.908 380 K CB 0.133 32.613 32.500 -0.034 0.000 0.981 380 K HN 0.111 nan 8.250 nan 0.000 0.500 381 P HA -0.012 nan 4.420 nan 0.000 0.271 381 P C -0.956 176.346 177.300 0.004 0.000 1.218 381 P CA -0.386 62.710 63.100 -0.008 0.000 0.780 381 P CB 0.679 32.367 31.700 -0.021 0.000 0.901 382 V N 0.031 119.950 119.914 0.008 0.000 2.769 382 V HA 0.485 4.605 4.120 -0.000 0.000 0.312 382 V C 0.052 176.104 176.094 -0.071 0.000 1.058 382 V CA -0.868 61.446 62.300 0.023 0.000 0.952 382 V CB 1.464 33.345 31.823 0.096 0.000 1.019 382 V HN 0.403 nan 8.190 nan 0.000 0.445 383 N N 1.296 119.937 118.700 -0.097 0.000 2.327 383 N HA 0.238 4.978 4.740 -0.000 0.000 0.257 383 N C -0.492 174.904 175.510 -0.189 0.000 1.281 383 N CA -0.687 52.265 53.050 -0.163 0.000 0.942 383 N CB 0.112 38.535 38.487 -0.107 0.000 1.199 383 N HN 0.748 nan 8.380 nan 0.000 0.532 384 H N -0.007 119.042 119.070 -0.035 0.000 2.764 384 H HA 0.109 4.665 4.556 -0.000 0.000 0.341 384 H C 0.054 175.347 175.328 -0.058 0.000 1.072 384 H CA -0.028 56.007 56.048 -0.021 0.000 1.444 384 H CB 0.699 30.454 29.762 -0.011 0.000 1.458 384 H HN 0.497 nan 8.280 nan 0.000 0.572 385 S N 1.954 117.713 115.700 0.098 0.000 2.681 385 S HA 0.463 4.933 4.470 -0.000 0.000 0.299 385 S C 0.007 174.648 174.600 0.069 0.000 1.113 385 S CA -0.914 57.297 58.200 0.019 0.000 1.013 385 S CB 1.832 65.057 63.200 0.042 0.000 1.076 385 S HN 0.476 nan 8.310 nan 0.000 0.534 386 T N 1.834 116.414 114.554 0.044 0.000 2.771 386 T HA 0.481 4.831 4.350 -0.000 0.000 0.281 386 T C -0.302 174.447 174.700 0.083 0.000 0.982 386 T CA -0.551 61.578 62.100 0.048 0.000 0.978 386 T CB 0.724 69.600 68.868 0.013 0.000 0.930 386 T HN 0.625 nan 8.240 nan 0.000 0.447 387 R N 2.572 123.119 120.500 0.078 0.000 2.460 387 R HA 0.519 4.859 4.340 -0.000 0.000 0.303 387 R C -1.006 175.328 176.300 0.056 0.000 0.968 387 R CA -0.702 55.448 56.100 0.083 0.000 0.889 387 R CB 0.706 31.056 30.300 0.083 0.000 1.123 387 R HN 0.542 nan 8.270 nan 0.000 0.455 388 K N 2.962 123.394 120.400 0.055 0.000 2.471 388 K HA 0.281 4.601 4.320 -0.000 0.000 0.252 388 K C -1.292 175.331 176.600 0.038 0.000 0.938 388 K CA -0.640 55.670 56.287 0.039 0.000 0.796 388 K CB 2.598 35.117 32.500 0.033 0.000 1.161 388 K HN 0.525 nan 8.250 nan 0.000 0.425 389 E N 2.186 122.405 120.200 0.031 0.000 2.199 389 E HA 0.199 4.549 4.350 -0.000 0.000 0.265 389 E C -1.367 175.247 176.600 0.024 0.000 0.882 389 E CA -0.594 55.824 56.400 0.030 0.000 0.759 389 E CB 2.292 32.010 29.700 0.031 0.000 1.148 389 E HN 0.459 nan 8.360 nan 0.000 0.412 390 E N 2.015 122.229 120.200 0.023 0.000 2.275 390 E HA 0.515 4.865 4.350 -0.000 0.000 0.270 390 E C -1.354 175.257 176.600 0.018 0.000 0.882 390 E CA -0.648 55.763 56.400 0.018 0.000 0.758 390 E CB 1.179 30.887 29.700 0.014 0.000 1.195 390 E HN 0.326 nan 8.360 nan 0.000 0.419 391 K N 2.846 123.256 120.400 0.017 0.000 2.123 391 K HA 0.480 4.800 4.320 -0.000 0.000 0.259 391 K C -0.552 176.055 176.600 0.013 0.000 0.960 391 K CA -0.587 55.710 56.287 0.017 0.000 0.872 391 K CB 1.771 34.282 32.500 0.018 0.000 1.079 391 K HN 0.583 nan 8.250 nan 0.000 0.440 392 Q N 1.235 121.043 119.800 0.013 0.000 2.350 392 Q HA 0.154 4.494 4.340 -0.000 0.000 0.255 392 Q C 0.577 176.584 176.000 0.011 0.000 0.951 392 Q CA -0.478 55.331 55.803 0.010 0.000 0.751 392 Q CB 1.402 30.144 28.738 0.007 0.000 1.296 392 Q HN 0.839 nan 8.270 nan 0.000 0.453 393 R N 1.979 122.485 120.500 0.011 0.000 2.417 393 R HA -0.204 4.136 4.340 -0.000 0.000 0.220 393 R C 0.783 177.089 176.300 0.011 0.000 1.128 393 R CA 1.584 57.691 56.100 0.012 0.000 1.048 393 R CB -0.221 30.085 30.300 0.010 0.000 0.835 393 R HN 0.556 nan 8.270 nan 0.000 0.483 394 N N 0.512 119.217 118.700 0.009 0.000 2.080 394 N HA -0.100 4.640 4.740 -0.000 0.000 0.189 394 N C 0.642 176.158 175.510 0.011 0.000 1.036 394 N CA 1.303 54.358 53.050 0.009 0.000 0.846 394 N CB 0.089 38.580 38.487 0.007 0.000 1.015 394 N HN 0.434 nan 8.380 nan 0.000 0.423 395 G N -0.339 108.469 108.800 0.013 0.000 3.715 395 G HA2 0.053 4.012 3.960 -0.000 0.000 0.228 395 G HA3 0.053 4.012 3.960 -0.000 0.000 0.228 395 G C -0.932 173.978 174.900 0.017 0.000 1.825 395 G CA -0.471 44.639 45.100 0.015 0.000 1.134 395 G HN 0.206 nan 8.290 nan 0.000 0.556 396 T N 0.899 115.463 114.554 0.017 0.000 3.548 396 T HA 0.337 4.687 4.350 -0.000 0.000 0.329 396 T C -0.943 173.770 174.700 0.020 0.000 0.960 396 T CA -0.462 61.648 62.100 0.018 0.000 1.041 396 T CB 1.673 70.550 68.868 0.015 0.000 1.065 396 T HN 0.643 nan 8.240 nan 0.000 0.459 397 L N 4.177 125.415 121.223 0.024 0.000 2.328 397 L HA 0.509 4.849 4.340 -0.000 0.000 0.280 397 L C 0.110 176.995 176.870 0.025 0.000 1.111 397 L CA 0.295 55.153 54.840 0.030 0.000 0.909 397 L CB 0.092 42.179 42.059 0.046 0.000 1.277 397 L HN 0.515 nan 8.230 nan 0.000 0.433 398 T N 3.780 118.349 114.554 0.024 0.000 2.869 398 T HA 0.512 4.862 4.350 -0.000 0.000 0.295 398 T C -0.385 174.334 174.700 0.032 0.000 0.987 398 T CA -0.168 61.948 62.100 0.026 0.000 1.109 398 T CB 1.086 69.966 68.868 0.021 0.000 0.932 398 T HN 0.340 nan 8.240 nan 0.000 0.518 399 V N 3.704 123.640 119.914 0.037 0.000 2.623 399 V HA 0.665 4.785 4.120 -0.000 0.000 0.304 399 V C 0.085 176.211 176.094 0.053 0.000 1.054 399 V CA -0.961 61.365 62.300 0.043 0.000 0.882 399 V CB 2.120 33.967 31.823 0.041 0.000 1.002 399 V HN 1.105 nan 8.190 nan 0.000 0.424 400 T N 0.525 115.118 114.554 0.064 0.000 2.906 400 T HA 0.785 5.135 4.350 -0.000 0.000 0.295 400 T C -0.694 174.081 174.700 0.124 0.000 1.061 400 T CA -0.783 61.371 62.100 0.090 0.000 1.000 400 T CB 2.029 70.945 68.868 0.079 0.000 1.103 400 T HN 0.662 nan 8.240 nan 0.000 0.486 401 S N 0.770 116.593 115.700 0.204 0.000 2.594 401 S HA 0.637 5.107 4.470 -0.000 0.000 0.296 401 S C -0.929 173.896 174.600 0.375 0.000 1.124 401 S CA -0.525 57.865 58.200 0.315 0.000 1.011 401 S CB 1.233 64.706 63.200 0.454 0.000 1.016 401 S HN 0.895 nan 8.310 nan 0.000 0.485 402 T N 4.957 119.608 114.554 0.161 0.000 2.779 402 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 402 T C -0.940 173.618 174.700 -0.236 0.000 0.987 402 T CA -0.377 61.708 62.100 -0.025 0.000 0.966 402 T CB 1.040 69.882 68.868 -0.043 0.000 0.933 402 T HN 0.534 nan 8.240 nan 0.000 0.442 403 L N 6.326 127.207 121.223 -0.569 0.000 2.305 403 L HA 0.554 4.894 4.340 -0.000 0.000 0.284 403 L C -2.712 173.836 176.870 -0.535 0.000 1.013 403 L CA -2.197 52.189 54.840 -0.757 0.000 0.819 403 L CB 1.341 42.461 42.059 -1.566 0.000 1.227 403 L HN 0.304 nan 8.230 nan 0.000 0.417 404 P HA 0.166 nan 4.420 nan 0.000 0.271 404 P C -1.141 175.979 177.300 -0.300 0.000 1.216 404 P CA -0.018 62.915 63.100 -0.277 0.000 0.771 404 P CB 1.135 32.730 31.700 -0.175 0.000 0.864 405 V N 3.466 123.194 119.914 -0.311 0.000 2.715 405 V HA 0.617 4.737 4.120 -0.000 0.000 0.310 405 V C 0.649 176.675 176.094 -0.114 0.000 1.054 405 V CA -0.522 61.617 62.300 -0.269 0.000 0.928 405 V CB 2.041 33.569 31.823 -0.491 0.000 1.007 405 V HN 0.696 nan 8.190 nan 0.000 0.437 406 G N 2.182 110.997 108.800 0.026 0.000 2.406 406 G HA2 0.312 4.272 3.960 -0.000 0.000 0.251 406 G HA3 0.312 4.272 3.960 -0.000 0.000 0.251 406 G C 0.905 175.842 174.900 0.063 0.000 1.271 406 G CA 0.390 45.515 45.100 0.042 0.000 0.859 406 G HN 0.766 nan 8.290 nan 0.000 0.540 407 T N 2.236 116.796 114.554 0.009 0.000 2.674 407 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 407 T C 3.111 177.858 174.700 0.078 0.000 1.039 407 T CA 2.192 64.296 62.100 0.006 0.000 1.150 407 T CB -0.221 68.623 68.868 -0.040 0.000 0.864 407 T HN 0.664 nan 8.240 nan 0.000 0.427 408 R N 2.111 122.647 120.500 0.061 0.000 2.066 408 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 408 R C 2.071 178.418 176.300 0.078 0.000 1.131 408 R CA 1.997 58.134 56.100 0.062 0.000 0.955 408 R CB -1.558 28.765 30.300 0.038 0.000 0.851 408 R HN 0.506 nan 8.270 nan 0.000 0.432 409 D N -0.683 119.778 120.400 0.101 0.000 2.123 409 D HA -0.205 4.434 4.640 -0.000 0.000 0.196 409 D C 1.846 178.229 176.300 0.138 0.000 0.992 409 D CA 1.305 55.371 54.000 0.109 0.000 0.833 409 D CB -0.397 40.495 40.800 0.154 0.000 0.954 409 D HN 0.693 nan 8.370 nan 0.000 0.455 410 W N 1.767 123.112 121.300 0.075 0.000 2.381 410 W HA -0.105 4.555 4.660 0.000 0.000 0.301 410 W C 2.032 178.573 176.519 0.037 0.000 1.205 410 W CA 0.674 58.066 57.345 0.077 0.000 1.285 410 W CB -0.264 29.186 29.460 -0.015 0.000 1.133 410 W HN -0.086 nan 8.180 nan 0.000 0.521 411 I N 0.748 121.367 120.570 0.082 0.000 2.493 411 I HA -0.257 3.912 4.170 -0.000 0.000 0.254 411 I C 1.853 177.936 176.117 -0.057 0.000 1.160 411 I CA 1.354 62.670 61.300 0.027 0.000 1.445 411 I CB -0.528 37.535 38.000 0.106 0.000 1.086 411 I HN -0.055 nan 8.210 nan 0.000 0.433 412 E N 0.431 120.597 120.200 -0.057 0.000 2.481 412 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 412 E C 1.298 177.825 176.600 -0.121 0.000 1.047 412 E CA 0.509 56.871 56.400 -0.064 0.000 0.867 412 E CB 0.284 29.964 29.700 -0.032 0.000 0.858 412 E HN 0.587 nan 8.360 nan 0.000 0.513 413 G N 2.329 110.995 108.800 -0.223 0.000 2.148 413 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.203 413 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.203 413 G C 0.068 174.813 174.900 -0.257 0.000 0.993 413 G CA 0.097 45.034 45.100 -0.272 0.000 0.661 413 G HN 0.256 nan 8.290 nan 0.000 0.518 414 E N 1.092 121.162 120.200 -0.217 0.000 2.436 414 E HA 0.471 4.821 4.350 -0.000 0.000 0.262 414 E C 0.575 177.030 176.600 -0.243 0.000 1.063 414 E CA 0.960 57.227 56.400 -0.221 0.000 0.944 414 E CB 0.536 30.105 29.700 -0.218 0.000 0.950 414 E HN 0.465 nan 8.360 nan 0.000 0.444 415 T N 3.560 117.957 114.554 -0.260 0.000 2.812 415 T HA 0.490 4.840 4.350 -0.000 0.000 0.282 415 T C -1.422 173.197 174.700 -0.135 0.000 0.990 415 T CA -0.547 61.497 62.100 -0.093 0.000 0.960 415 T CB 0.049 68.883 68.868 -0.056 0.000 0.948 415 T HN 0.351 nan 8.240 nan 0.000 0.438 416 Y N 2.504 122.914 120.300 0.182 0.000 2.420 416 Y HA 0.605 5.155 4.550 0.000 0.000 0.334 416 Y C 0.488 176.537 175.900 0.248 0.000 1.094 416 Y CA -0.924 57.324 58.100 0.247 0.000 1.126 416 Y CB 1.790 40.449 38.460 0.331 0.000 1.217 416 Y HN 0.603 nan 8.280 nan 0.000 0.462 417 Q N 1.478 121.507 119.800 0.382 0.000 2.356 417 Q HA 0.553 4.893 4.340 -0.000 0.000 0.270 417 Q C -1.737 174.320 176.000 0.096 0.000 1.058 417 Q CA -0.724 55.204 55.803 0.209 0.000 0.802 417 Q CB 2.153 30.951 28.738 0.100 0.000 1.303 417 Q HN 0.900 nan 8.270 nan 0.000 0.444 418 c N 4.374 122.904 118.600 -0.116 0.000 2.281 418 c HA 0.601 5.171 4.570 -0.000 0.000 0.325 418 c C -0.414 173.509 174.090 -0.278 0.000 1.282 418 c CA -0.460 55.580 56.329 -0.482 0.000 1.640 418 c CB 0.298 42.406 42.510 -0.670 0.000 2.288 418 c HN 0.933 nan 8.230 nan 0.000 0.507 419 R N 5.431 125.773 120.500 -0.264 0.000 2.239 419 R HA 0.613 4.953 4.340 -0.000 0.000 0.332 419 R C -1.317 174.885 176.300 -0.164 0.000 0.988 419 R CA -0.316 55.691 56.100 -0.155 0.000 0.859 419 R CB 0.795 31.038 30.300 -0.096 0.000 1.148 419 R HN 0.664 nan 8.270 nan 0.000 0.482 420 V N 4.276 124.111 119.914 -0.132 0.000 2.432 420 V HA 0.273 4.393 4.120 -0.000 0.000 0.275 420 V C -0.020 176.047 176.094 -0.044 0.000 1.043 420 V CA -0.282 61.958 62.300 -0.099 0.000 0.925 420 V CB 1.679 33.445 31.823 -0.095 0.000 0.985 420 V HN 0.786 nan 8.190 nan 0.000 0.466 421 T N 4.416 118.958 114.554 -0.019 0.000 2.977 421 T HA 0.325 4.674 4.350 -0.000 0.000 0.346 421 T C -0.651 174.081 174.700 0.053 0.000 1.140 421 T CA -0.274 61.830 62.100 0.006 0.000 1.040 421 T CB -0.014 68.844 68.868 -0.018 0.000 1.046 421 T HN 0.730 nan 8.240 nan 0.000 0.494 422 H N 4.969 124.013 119.070 -0.044 0.000 2.458 422 H HA 0.372 4.928 4.556 -0.000 0.000 0.330 422 H C -1.317 173.971 175.328 -0.066 0.000 1.111 422 H CA -1.828 54.193 56.048 -0.044 0.000 1.245 422 H CB 1.479 31.231 29.762 -0.018 0.000 1.456 422 H HN 0.211 nan 8.280 nan 0.000 0.488 423 P HA -0.279 nan 4.420 nan 0.000 0.216 423 P C 0.608 177.710 177.300 -0.330 0.000 1.167 423 P CA 1.898 64.722 63.100 -0.459 0.000 0.914 423 P CB 0.259 31.542 31.700 -0.695 0.000 0.793 424 H N -0.919 118.081 119.070 -0.116 0.000 2.436 424 H HA 0.137 4.693 4.556 -0.000 0.000 0.294 424 H C 1.093 176.432 175.328 0.019 0.000 1.048 424 H CA -0.335 55.701 56.048 -0.019 0.000 1.353 424 H CB -0.496 29.276 29.762 0.015 0.000 1.414 424 H HN 0.070 nan 8.280 nan 0.000 0.536 425 L N 2.900 124.221 121.223 0.165 0.000 2.456 425 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 425 L C -0.699 176.205 176.870 0.057 0.000 1.189 425 L CA -1.474 53.429 54.840 0.105 0.000 0.846 425 L CB 0.290 42.410 42.059 0.102 0.000 1.111 425 L HN 0.200 nan 8.230 nan 0.000 0.475 426 P HA -0.136 nan 4.420 nan 0.000 0.208 426 P C 0.404 177.712 177.300 0.014 0.000 1.195 426 P CA 1.027 64.141 63.100 0.023 0.000 0.927 426 P CB 0.185 31.896 31.700 0.018 0.000 0.778 427 R N 0.114 120.620 120.500 0.010 0.000 2.500 427 R HA 0.530 4.870 4.340 -0.000 0.000 0.277 427 R C -0.428 175.872 176.300 0.001 0.000 1.026 427 R CA -0.551 55.550 56.100 0.002 0.000 1.058 427 R CB 0.854 31.153 30.300 -0.002 0.000 1.078 427 R HN 0.118 nan 8.270 nan 0.000 0.509 428 A N 3.959 126.774 122.820 -0.007 0.000 2.354 428 A HA 0.296 4.616 4.320 -0.000 0.000 0.269 428 A C -0.213 177.355 177.584 -0.026 0.000 1.109 428 A CA -0.543 51.486 52.037 -0.013 0.000 0.800 428 A CB 0.407 19.395 19.000 -0.021 0.000 1.045 428 A HN 0.709 nan 8.150 nan 0.000 0.489 429 L N 2.029 123.231 121.223 -0.036 0.000 2.380 429 L HA 0.352 4.692 4.340 -0.000 0.000 0.273 429 L C 0.019 176.849 176.870 -0.067 0.000 1.138 429 L CA 0.401 55.208 54.840 -0.056 0.000 0.832 429 L CB 0.646 42.660 42.059 -0.075 0.000 1.124 429 L HN 0.709 nan 8.230 nan 0.000 0.454 430 M N 4.606 124.170 119.600 -0.061 0.000 2.267 430 M HA 0.496 4.976 4.480 -0.000 0.000 0.289 430 M C -1.030 175.242 176.300 -0.048 0.000 1.043 430 M CA -0.702 54.564 55.300 -0.058 0.000 0.928 430 M CB 2.253 34.831 32.600 -0.036 0.000 1.613 430 M HN 0.388 nan 8.290 nan 0.000 0.450 431 R N 1.580 122.050 120.500 -0.049 0.000 2.686 431 R HA 0.771 5.110 4.340 -0.000 0.000 0.286 431 R C -0.958 175.366 176.300 0.039 0.000 0.969 431 R CA -0.584 55.509 56.100 -0.013 0.000 0.898 431 R CB 2.318 32.602 30.300 -0.027 0.000 1.183 431 R HN 0.893 nan 8.270 nan 0.000 0.456 432 S N -0.633 115.115 115.700 0.080 0.000 2.599 432 S HA 0.731 5.200 4.470 -0.000 0.000 0.287 432 S C -0.574 174.133 174.600 0.179 0.000 1.105 432 S CA -0.700 57.582 58.200 0.137 0.000 0.899 432 S CB 2.674 65.933 63.200 0.097 0.000 1.100 432 S HN 0.506 nan 8.310 nan 0.000 0.482 433 T N 0.689 115.401 114.554 0.262 0.000 2.894 433 T HA 0.814 5.164 4.350 -0.000 0.000 0.309 433 T C -1.155 173.746 174.700 0.336 0.000 1.208 433 T CA 0.052 62.338 62.100 0.310 0.000 1.016 433 T CB 1.560 70.658 68.868 0.383 0.000 1.192 433 T HN 1.489 nan 8.240 nan 0.000 0.491 434 T N -0.947 113.733 114.554 0.209 0.000 2.792 434 T HA 0.821 5.171 4.350 -0.000 0.000 0.303 434 T C -0.249 174.301 174.700 -0.251 0.000 1.310 434 T CA -0.399 61.586 62.100 -0.192 0.000 1.007 434 T CB 0.598 69.371 68.868 -0.158 0.000 1.335 434 T HN 0.918 nan 8.240 nan 0.000 0.504 435 K N 0.687 120.676 120.400 -0.685 0.000 2.414 435 K HA 0.559 4.879 4.320 -0.000 0.000 0.272 435 K C 0.491 177.055 176.600 -0.059 0.000 0.993 435 K CA -0.126 56.001 56.287 -0.267 0.000 0.964 435 K CB -0.668 31.576 32.500 -0.426 0.000 0.925 435 K HN 0.818 nan 8.250 nan 0.000 0.487 436 T N 1.882 116.473 114.554 0.062 0.000 2.869 436 T HA 0.365 4.715 4.350 -0.000 0.000 0.295 436 T C 0.823 175.551 174.700 0.046 0.000 0.987 436 T CA 0.128 62.265 62.100 0.063 0.000 1.109 436 T CB 0.663 69.588 68.868 0.096 0.000 0.932 436 T HN 0.878 nan 8.240 nan 0.000 0.518 437 S N 1.998 117.721 115.700 0.038 0.000 2.690 437 S HA 0.918 5.388 4.470 -0.000 0.000 0.285 437 S C 0.544 175.182 174.600 0.064 0.000 1.135 437 S CA -0.120 58.102 58.200 0.036 0.000 1.020 437 S CB 0.836 64.046 63.200 0.017 0.000 1.159 437 S HN 1.465 nan 8.310 nan 0.000 0.534 438 G N -0.139 108.696 108.800 0.059 0.000 2.592 438 G HA2 0.104 4.064 3.960 -0.000 0.000 0.684 438 G HA3 0.104 4.064 3.960 -0.000 0.000 0.684 438 G C -3.284 171.666 174.900 0.082 0.000 1.291 438 G CA -0.774 44.369 45.100 0.071 0.000 0.891 438 G HN 0.782 nan 8.290 nan 0.000 0.544 439 P HA 0.406 nan 4.420 nan 0.000 0.269 439 P C -0.163 177.211 177.300 0.123 0.000 1.217 439 P CA -0.083 63.069 63.100 0.088 0.000 0.783 439 P CB 0.371 32.116 31.700 0.075 0.000 0.898 440 R N 0.873 121.446 120.500 0.123 0.000 2.803 440 R HA 0.878 5.218 4.340 -0.000 0.000 0.276 440 R C -0.953 175.437 176.300 0.150 0.000 0.978 440 R CA -0.980 55.222 56.100 0.170 0.000 0.939 440 R CB 2.009 32.401 30.300 0.153 0.000 1.179 440 R HN 0.532 nan 8.270 nan 0.000 0.472 441 A N 0.677 123.607 122.820 0.182 0.000 2.488 441 A HA 0.673 4.993 4.320 -0.000 0.000 0.295 441 A C -0.781 176.844 177.584 0.068 0.000 1.045 441 A CA -0.533 51.572 52.037 0.113 0.000 0.703 441 A CB 1.635 20.695 19.000 0.099 0.000 1.271 441 A HN 0.782 nan 8.150 nan 0.000 0.400 442 A N 2.824 125.664 122.820 0.034 0.000 2.425 442 A HA 0.682 5.002 4.320 -0.000 0.000 0.242 442 A C -2.547 175.023 177.584 -0.024 0.000 1.077 442 A CA -0.958 51.065 52.037 -0.024 0.000 0.781 442 A CB -0.499 18.504 19.000 0.004 0.000 1.020 442 A HN 0.502 nan 8.150 nan 0.000 0.494 443 P HA 0.538 nan 4.420 nan 0.000 0.282 443 P C -0.427 176.908 177.300 0.058 0.000 1.249 443 P CA 0.018 63.139 63.100 0.035 0.000 0.806 443 P CB 0.998 32.611 31.700 -0.145 0.000 0.984 444 E N 1.538 121.812 120.200 0.123 0.000 2.171 444 E HA 0.541 4.891 4.350 -0.000 0.000 0.271 444 E C -1.033 175.640 176.600 0.123 0.000 0.916 444 E CA -0.713 55.745 56.400 0.097 0.000 0.774 444 E CB 1.133 30.889 29.700 0.094 0.000 1.128 444 E HN 0.319 nan 8.360 nan 0.000 0.403 445 V N 2.263 122.235 119.914 0.097 0.000 2.495 445 V HA 0.618 4.738 4.120 -0.000 0.000 0.298 445 V C -1.220 174.991 176.094 0.195 0.000 1.031 445 V CA -0.850 61.509 62.300 0.098 0.000 0.871 445 V CB 1.203 33.023 31.823 -0.005 0.000 0.988 445 V HN 0.809 nan 8.190 nan 0.000 0.432 446 Y N 3.980 124.324 120.300 0.073 0.000 2.322 446 Y HA 0.754 5.304 4.550 -0.000 0.000 0.324 446 Y C -0.164 175.852 175.900 0.194 0.000 1.027 446 Y CA -0.874 57.304 58.100 0.131 0.000 1.179 446 Y CB 1.363 39.922 38.460 0.166 0.000 1.136 446 Y HN 0.782 nan 8.280 nan 0.000 0.449 447 A N 6.431 129.045 122.820 -0.343 0.000 2.325 447 A HA 0.892 5.212 4.320 -0.000 0.000 0.333 447 A C -1.485 175.877 177.584 -0.369 0.000 1.155 447 A CA -0.351 51.500 52.037 -0.310 0.000 0.814 447 A CB 0.508 19.391 19.000 -0.195 0.000 1.206 447 A HN 0.904 nan 8.150 nan 0.000 0.482 448 F N -1.095 118.704 119.950 -0.253 0.000 2.773 448 F HA 0.796 5.323 4.527 -0.000 0.000 0.314 448 F C -0.372 175.427 175.800 -0.002 0.000 1.160 448 F CA -0.842 57.050 58.000 -0.180 0.000 0.920 448 F CB 1.008 39.857 39.000 -0.252 0.000 1.323 448 F HN 0.808 nan 8.300 nan 0.000 0.457 449 A N 0.779 123.740 122.820 0.235 0.000 2.325 449 A HA 0.757 5.076 4.320 -0.000 0.000 0.333 449 A C -0.610 177.215 177.584 0.402 0.000 1.155 449 A CA -0.730 51.429 52.037 0.203 0.000 0.814 449 A CB 0.874 19.971 19.000 0.161 0.000 1.206 449 A HN 0.812 nan 8.150 nan 0.000 0.482 450 T N 3.419 118.172 114.554 0.331 0.000 2.856 450 T HA 0.465 4.815 4.350 -0.000 0.000 0.292 450 T C -2.462 172.404 174.700 0.276 0.000 0.980 450 T CA -0.579 61.709 62.100 0.314 0.000 1.091 450 T CB 0.637 69.638 68.868 0.222 0.000 0.936 450 T HN 0.449 nan 8.240 nan 0.000 0.503 451 P HA 0.225 nan 4.420 nan 0.000 0.263 451 P C -0.453 176.935 177.300 0.147 0.000 1.195 451 P CA -0.024 63.198 63.100 0.202 0.000 0.762 451 P CB 0.376 32.147 31.700 0.119 0.000 0.799 452 E N 2.624 122.901 120.200 0.128 0.000 2.376 452 E HA 0.230 4.579 4.350 -0.000 0.000 0.236 452 E C -1.677 174.967 176.600 0.074 0.000 0.962 452 E CA -0.529 55.834 56.400 -0.062 0.000 0.768 452 E CB -0.039 29.335 29.700 -0.544 0.000 1.236 452 E HN 0.310 nan 8.360 nan 0.000 0.431 453 W N 7.141 128.405 121.300 -0.060 0.000 2.358 453 W HA 0.331 4.991 4.660 -0.000 0.000 0.307 453 W C -1.582 174.904 176.519 -0.055 0.000 1.203 453 W CA -2.384 54.942 57.345 -0.031 0.000 1.279 453 W CB 0.242 29.698 29.460 -0.007 0.000 1.264 453 W HN 0.440 nan 8.180 nan 0.000 0.474 454 P HA 0.114 nan 4.420 nan 0.000 0.275 454 P C 0.008 177.137 177.300 -0.285 0.000 1.255 454 P CA 1.030 63.975 63.100 -0.257 0.000 0.843 454 P CB 0.172 31.706 31.700 -0.276 0.000 0.948 455 G N -0.508 108.164 108.800 -0.213 0.000 3.129 455 G HA2 0.168 4.128 3.960 -0.000 0.000 0.385 455 G HA3 0.168 4.128 3.960 -0.000 0.000 0.385 455 G C -0.220 174.613 174.900 -0.112 0.000 1.046 455 G CA -0.106 44.892 45.100 -0.170 0.000 0.933 455 G HN 0.823 nan 8.290 nan 0.000 0.424 456 S N -0.216 115.428 115.700 -0.092 0.000 2.599 456 S HA 1.098 5.568 4.470 -0.000 0.000 0.294 456 S C -0.056 174.509 174.600 -0.058 0.000 1.094 456 S CA 0.287 58.441 58.200 -0.076 0.000 0.931 456 S CB 2.499 65.642 63.200 -0.094 0.000 1.093 456 S HN 2.397 nan 8.310 nan 0.000 0.488 457 R N 1.027 121.494 120.500 -0.055 0.000 2.868 457 R HA 0.665 5.005 4.340 -0.000 0.000 0.262 457 R C -1.497 174.771 176.300 -0.053 0.000 1.163 457 R CA -0.240 55.834 56.100 -0.045 0.000 1.105 457 R CB -0.161 30.121 30.300 -0.031 0.000 1.270 457 R HN 1.112 nan 8.270 nan 0.000 0.437 458 D N 0.198 120.560 120.400 -0.063 0.000 3.057 458 D HA 0.682 5.322 4.640 -0.000 0.000 0.328 458 D C -1.059 175.191 176.300 -0.084 0.000 1.317 458 D CA -0.490 53.462 54.000 -0.080 0.000 0.973 458 D CB 1.185 41.913 40.800 -0.120 0.000 1.424 458 D HN 0.265 nan 8.370 nan 0.000 0.569 459 K N 0.102 120.434 120.400 -0.113 0.000 2.385 459 K HA 0.205 4.525 4.320 -0.000 0.000 0.341 459 K C -1.205 175.301 176.600 -0.156 0.000 1.328 459 K CA -0.225 55.993 56.287 -0.116 0.000 1.154 459 K CB 1.181 33.635 32.500 -0.078 0.000 1.409 459 K HN 0.489 nan 8.250 nan 0.000 0.464 460 R N 0.884 121.248 120.500 -0.228 0.000 2.490 460 R HA 0.537 4.877 4.340 -0.000 0.000 0.280 460 R C -0.034 176.181 176.300 -0.143 0.000 1.077 460 R CA -0.029 55.885 56.100 -0.310 0.000 1.065 460 R CB 0.773 30.674 30.300 -0.665 0.000 1.003 460 R HN 0.338 nan 8.270 nan 0.000 0.470 461 T N 2.944 117.458 114.554 -0.066 0.000 2.893 461 T HA 0.454 4.803 4.350 -0.000 0.000 0.293 461 T C -0.538 174.113 174.700 -0.082 0.000 1.027 461 T CA -0.748 61.303 62.100 -0.082 0.000 0.988 461 T CB 1.302 70.142 68.868 -0.047 0.000 1.043 461 T HN 0.225 nan 8.240 nan 0.000 0.461 462 L N 1.835 122.892 121.223 -0.277 0.000 2.342 462 L HA 0.938 5.278 4.340 -0.000 0.000 0.271 462 L C -0.102 176.471 176.870 -0.494 0.000 1.008 462 L CA -1.012 53.603 54.840 -0.375 0.000 0.818 462 L CB 1.772 43.520 42.059 -0.519 0.000 1.296 462 L HN 0.826 nan 8.230 nan 0.000 0.427 463 A N 1.183 123.668 122.820 -0.559 0.000 2.594 463 A HA 0.756 5.075 4.320 -0.000 0.000 0.291 463 A C -1.743 175.536 177.584 -0.509 0.000 1.105 463 A CA -0.506 51.182 52.037 -0.581 0.000 0.694 463 A CB 1.943 20.569 19.000 -0.625 0.000 1.291 463 A HN 0.733 nan 8.150 nan 0.000 0.410 464 c N 1.196 119.586 118.600 -0.349 0.000 2.686 464 c HA 0.757 5.327 4.570 -0.000 0.000 0.318 464 c C -1.771 172.315 174.090 -0.007 0.000 1.160 464 c CA -0.526 55.697 56.329 -0.178 0.000 1.396 464 c CB 0.703 43.020 42.510 -0.322 0.000 1.924 464 c HN 1.260 nan 8.230 nan 0.000 0.471 465 L N 6.960 128.354 121.223 0.285 0.000 2.313 465 L HA 0.804 5.144 4.340 -0.000 0.000 0.283 465 L C -0.956 176.105 176.870 0.320 0.000 1.013 465 L CA -0.121 54.988 54.840 0.449 0.000 0.816 465 L CB 1.111 43.516 42.059 0.575 0.000 1.236 465 L HN 0.660 nan 8.230 nan 0.000 0.419 466 I N 5.745 126.519 120.570 0.338 0.000 2.436 466 I HA 0.505 4.674 4.170 -0.000 0.000 0.289 466 I C -0.495 175.925 176.117 0.505 0.000 1.010 466 I CA -0.389 61.098 61.300 0.311 0.000 1.098 466 I CB 1.703 39.808 38.000 0.175 0.000 1.266 466 I HN 0.773 nan 8.210 nan 0.000 0.434 467 Q N 4.505 124.562 119.800 0.428 0.000 2.693 467 Q HA 0.504 4.844 4.340 -0.000 0.000 0.306 467 Q C -0.634 175.522 176.000 0.260 0.000 0.969 467 Q CA -0.928 55.098 55.803 0.370 0.000 0.757 467 Q CB 1.540 30.416 28.738 0.230 0.000 1.494 467 Q HN 0.527 nan 8.270 nan 0.000 0.459 468 N N -0.879 117.868 118.700 0.078 0.000 2.741 468 N HA -0.158 4.582 4.740 -0.000 0.000 0.250 468 N C -1.123 174.427 175.510 0.066 0.000 1.115 468 N CA 1.478 54.546 53.050 0.030 0.000 0.724 468 N CB -1.823 36.694 38.487 0.051 0.000 1.090 468 N HN 0.589 nan 8.380 nan 0.000 0.558 469 F N -0.081 119.917 119.950 0.081 0.000 2.483 469 F HA 0.849 5.376 4.527 -0.000 0.000 0.329 469 F C 0.421 176.349 175.800 0.213 0.000 1.064 469 F CA -1.355 56.632 58.000 -0.021 0.000 0.986 469 F CB 1.297 40.124 39.000 -0.289 0.000 1.218 469 F HN 0.020 nan 8.300 nan 0.000 0.484 470 M N 0.313 120.185 119.600 0.453 0.000 2.426 470 M HA 0.551 5.031 4.480 -0.000 0.000 0.289 470 M C -3.364 173.251 176.300 0.525 0.000 1.168 470 M CA -1.765 53.851 55.300 0.526 0.000 0.933 470 M CB 2.120 34.950 32.600 0.382 0.000 1.750 470 M HN 0.276 nan 8.290 nan 0.000 0.494 471 P HA 0.051 nan 4.420 nan 0.000 0.280 471 P C 0.039 177.490 177.300 0.251 0.000 1.278 471 P CA 0.017 63.285 63.100 0.281 0.000 0.787 471 P CB 0.286 32.078 31.700 0.154 0.000 1.163 472 E N -0.932 119.125 120.200 -0.238 0.000 2.418 472 E HA -0.077 4.272 4.350 -0.000 0.000 0.197 472 E C -0.403 176.217 176.600 0.033 0.000 1.026 472 E CA 0.514 56.645 56.400 -0.449 0.000 0.862 472 E CB -0.464 28.593 29.700 -1.071 0.000 0.799 472 E HN 0.284 nan 8.360 nan 0.000 0.518 473 D N 1.542 121.965 120.400 0.039 0.000 2.383 473 D HA 0.317 4.957 4.640 -0.000 0.000 0.252 473 D C -0.287 176.023 176.300 0.016 0.000 1.166 473 D CA 0.342 54.357 54.000 0.025 0.000 0.879 473 D CB 1.445 42.257 40.800 0.019 0.000 1.164 473 D HN 0.228 nan 8.370 nan 0.000 0.462 474 I N 0.337 120.899 120.570 -0.014 0.000 2.842 474 I HA 0.146 4.316 4.170 -0.000 0.000 0.297 474 I C -1.293 174.798 176.117 -0.044 0.000 1.380 474 I CA -0.361 60.893 61.300 -0.077 0.000 1.018 474 I CB 1.833 39.621 38.000 -0.354 0.000 1.311 474 I HN 0.113 nan 8.210 nan 0.000 0.439 475 S N 4.551 120.234 115.700 -0.027 0.000 2.482 475 S HA 0.716 5.186 4.470 -0.000 0.000 0.303 475 S C -0.965 173.586 174.600 -0.082 0.000 1.091 475 S CA -0.554 57.638 58.200 -0.013 0.000 1.057 475 S CB 1.988 65.227 63.200 0.065 0.000 1.031 475 S HN 0.339 nan 8.310 nan 0.000 0.485 476 V N 4.072 123.926 119.914 -0.100 0.000 2.604 476 V HA 0.652 4.772 4.120 -0.000 0.000 0.305 476 V C -0.503 175.430 176.094 -0.268 0.000 1.043 476 V CA -0.693 61.484 62.300 -0.205 0.000 0.888 476 V CB 1.663 33.373 31.823 -0.190 0.000 0.995 476 V HN 0.958 nan 8.190 nan 0.000 0.429 477 Q N 2.603 122.163 119.800 -0.399 0.000 2.391 477 Q HA 0.510 4.850 4.340 -0.000 0.000 0.279 477 Q C -2.201 173.531 176.000 -0.446 0.000 1.028 477 Q CA -0.908 54.681 55.803 -0.355 0.000 0.836 477 Q CB 2.099 30.688 28.738 -0.249 0.000 1.414 477 Q HN 0.566 nan 8.270 nan 0.000 0.397 478 W N 1.860 123.014 121.300 -0.243 0.000 2.512 478 W HA 0.702 5.362 4.660 -0.000 0.000 0.335 478 W C -0.698 175.793 176.519 -0.046 0.000 1.088 478 W CA -0.516 56.760 57.345 -0.116 0.000 1.236 478 W CB 1.450 30.878 29.460 -0.053 0.000 1.307 478 W HN 0.477 nan 8.180 nan 0.000 0.567 479 L N 1.835 123.170 121.223 0.186 0.000 2.422 479 L HA 0.315 4.655 4.340 -0.000 0.000 0.264 479 L C -0.968 175.872 176.870 -0.050 0.000 0.984 479 L CA -1.250 53.624 54.840 0.056 0.000 0.819 479 L CB 2.122 44.164 42.059 -0.029 0.000 1.330 479 L HN 0.406 nan 8.230 nan 0.000 0.410 480 H N 3.812 122.729 119.070 -0.254 0.000 2.741 480 H HA 0.364 4.920 4.556 -0.000 0.000 0.261 480 H C 0.207 175.356 175.328 -0.298 0.000 1.365 480 H CA 0.148 55.864 56.048 -0.553 0.000 1.266 480 H CB 0.002 29.406 29.762 -0.597 0.000 1.485 480 H HN 0.698 nan 8.280 nan 0.000 0.529 481 N N 2.282 120.736 118.700 -0.410 0.000 2.134 481 N HA -0.262 4.478 4.740 -0.000 0.000 0.204 481 N C 0.949 176.382 175.510 -0.128 0.000 0.732 481 N CA 1.776 54.673 53.050 -0.256 0.000 1.443 481 N CB -0.853 37.492 38.487 -0.237 0.000 1.597 481 N HN 0.763 nan 8.380 nan 0.000 0.388 482 E N 0.887 121.039 120.200 -0.080 0.000 2.452 482 E HA 0.316 4.666 4.350 -0.000 0.000 0.197 482 E C 0.749 177.335 176.600 -0.022 0.000 1.022 482 E CA 0.172 56.547 56.400 -0.043 0.000 0.890 482 E CB 0.661 30.343 29.700 -0.029 0.000 0.918 482 E HN 0.253 nan 8.360 nan 0.000 0.496 483 V N 1.939 121.845 119.914 -0.014 0.000 2.427 483 V HA 0.101 4.221 4.120 -0.000 0.000 0.286 483 V C -0.537 175.563 176.094 0.009 0.000 1.034 483 V CA -0.645 61.657 62.300 0.004 0.000 0.893 483 V CB 1.520 33.351 31.823 0.014 0.000 0.982 483 V HN 0.209 nan 8.190 nan 0.000 0.452 484 Q N 5.261 125.067 119.800 0.010 0.000 2.314 484 Q HA 0.422 4.762 4.340 -0.000 0.000 0.258 484 Q C -0.939 175.085 176.000 0.041 0.000 0.954 484 Q CA -0.396 55.415 55.803 0.014 0.000 0.890 484 Q CB 1.073 29.797 28.738 -0.024 0.000 1.210 484 Q HN 0.810 nan 8.270 nan 0.000 0.410 485 L N 4.893 126.169 121.223 0.088 0.000 2.421 485 L HA 0.439 4.779 4.340 -0.000 0.000 0.263 485 L C -1.931 174.996 176.870 0.095 0.000 1.122 485 L CA -2.317 52.588 54.840 0.108 0.000 0.804 485 L CB 0.484 42.654 42.059 0.185 0.000 1.150 485 L HN 0.635 nan 8.230 nan 0.000 0.457 486 P HA -0.022 nan 4.420 nan 0.000 0.269 486 P C 0.099 177.428 177.300 0.047 0.000 1.209 486 P CA -0.160 62.961 63.100 0.035 0.000 0.776 486 P CB 0.610 32.316 31.700 0.011 0.000 0.876 487 D N 2.577 122.977 120.400 -0.001 0.000 2.097 487 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 487 D C 1.680 177.805 176.300 -0.292 0.000 0.989 487 D CA 1.745 55.682 54.000 -0.105 0.000 0.827 487 D CB -0.273 40.468 40.800 -0.099 0.000 0.966 487 D HN 0.345 nan 8.370 nan 0.000 0.456 488 A N 0.827 123.552 122.820 -0.158 0.000 2.204 488 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 488 A C 2.157 179.658 177.584 -0.138 0.000 1.165 488 A CA 0.994 52.946 52.037 -0.143 0.000 0.671 488 A CB -0.473 18.480 19.000 -0.079 0.000 0.792 488 A HN 0.176 nan 8.150 nan 0.000 0.473 489 R N -0.571 119.862 120.500 -0.111 0.000 2.200 489 R HA 0.014 4.354 4.340 -0.000 0.000 0.208 489 R C 0.454 176.712 176.300 -0.071 0.000 1.033 489 R CA 0.849 56.911 56.100 -0.063 0.000 1.000 489 R CB -0.130 30.173 30.300 0.005 0.000 0.906 489 R HN 0.952 nan 8.270 nan 0.000 0.462 490 H N -2.559 116.474 119.070 -0.061 0.000 2.771 490 H HA 0.438 4.994 4.556 -0.000 0.000 0.367 490 H C -1.186 174.134 175.328 -0.012 0.000 1.172 490 H CA -0.625 55.375 56.048 -0.081 0.000 1.186 490 H CB 1.864 31.613 29.762 -0.022 0.000 1.790 490 H HN -0.227 nan 8.280 nan 0.000 0.556 491 S N 0.849 116.629 115.700 0.133 0.000 2.605 491 S HA 0.375 4.845 4.470 -0.000 0.000 0.308 491 S C -1.117 173.601 174.600 0.196 0.000 1.113 491 S CA -0.483 57.779 58.200 0.103 0.000 1.049 491 S CB 0.720 63.959 63.200 0.065 0.000 1.001 491 S HN 0.697 nan 8.310 nan 0.000 0.480 492 T N 3.928 118.604 114.554 0.203 0.000 2.797 492 T HA 0.526 4.876 4.350 -0.000 0.000 0.279 492 T C 0.355 175.153 174.700 0.163 0.000 0.991 492 T CA -0.615 61.603 62.100 0.197 0.000 0.979 492 T CB 1.426 70.418 68.868 0.206 0.000 0.943 492 T HN 0.795 nan 8.240 nan 0.000 0.444 493 T N 1.809 116.483 114.554 0.201 0.000 2.828 493 T HA 0.332 4.682 4.350 -0.000 0.000 0.290 493 T C 0.081 174.848 174.700 0.112 0.000 1.019 493 T CA -1.031 61.170 62.100 0.168 0.000 1.031 493 T CB 0.509 69.508 68.868 0.218 0.000 1.001 493 T HN 0.295 nan 8.240 nan 0.000 0.531 494 Q N 1.266 121.107 119.800 0.068 0.000 2.327 494 Q HA 0.316 4.656 4.340 -0.000 0.000 0.254 494 Q C -2.336 173.673 176.000 0.015 0.000 0.952 494 Q CA -2.129 53.701 55.803 0.044 0.000 0.884 494 Q CB 0.204 28.961 28.738 0.031 0.000 1.224 494 Q HN 0.520 nan 8.270 nan 0.000 0.422 495 P HA 0.037 nan 4.420 nan 0.000 0.262 495 P C -0.606 176.705 177.300 0.019 0.000 1.182 495 P CA 0.536 63.672 63.100 0.059 0.000 0.761 495 P CB 0.529 32.267 31.700 0.063 0.000 0.795 496 R N 2.573 122.964 120.500 -0.181 0.000 2.621 496 R HA 0.357 4.697 4.340 -0.000 0.000 0.292 496 R C 0.173 176.409 176.300 -0.107 0.000 0.969 496 R CA -0.945 55.034 56.100 -0.201 0.000 0.887 496 R CB 2.053 32.035 30.300 -0.529 0.000 1.180 496 R HN 0.394 nan 8.270 nan 0.000 0.450 497 K N 0.708 121.060 120.400 -0.081 0.000 2.187 497 K HA 0.199 4.519 4.320 -0.000 0.000 0.247 497 K C 0.484 177.019 176.600 -0.110 0.000 1.019 497 K CA 0.223 56.280 56.287 -0.383 0.000 0.893 497 K CB 0.719 33.037 32.500 -0.302 0.000 1.025 497 K HN 0.721 nan 8.250 nan 0.000 0.500 498 T N -2.245 112.212 114.554 -0.162 0.000 2.587 498 T HA 0.287 4.637 4.350 -0.000 0.000 0.282 498 T C -0.945 173.703 174.700 -0.087 0.000 1.018 498 T CA -1.078 61.002 62.100 -0.034 0.000 1.120 498 T CB 0.529 69.400 68.868 0.006 0.000 1.538 498 T HN 0.125 nan 8.240 nan 0.000 0.480 499 K N 1.607 121.967 120.400 -0.066 0.000 2.292 499 K HA 0.421 4.741 4.320 -0.000 0.000 0.290 499 K C 1.506 178.061 176.600 -0.074 0.000 1.083 499 K CA 0.780 57.029 56.287 -0.063 0.000 0.918 499 K CB 0.174 32.645 32.500 -0.048 0.000 1.089 499 K HN 1.036 nan 8.250 nan 0.000 0.473 500 G N 2.943 111.695 108.800 -0.081 0.000 3.469 500 G HA2 -0.518 3.442 3.960 -0.000 0.000 0.225 500 G HA3 -0.518 3.442 3.960 -0.000 0.000 0.225 500 G C 1.421 176.269 174.900 -0.087 0.000 1.403 500 G CA 1.944 47.000 45.100 -0.073 0.000 1.265 500 G HN 0.642 nan 8.290 nan 0.000 0.625 501 S N 0.239 115.891 115.700 -0.080 0.000 2.412 501 S HA 0.151 4.620 4.470 -0.000 0.000 0.246 501 S C 2.252 176.792 174.600 -0.101 0.000 1.073 501 S CA 2.969 61.125 58.200 -0.073 0.000 1.186 501 S CB -0.787 62.373 63.200 -0.068 0.000 1.084 501 S HN 2.700 nan 8.310 nan 0.000 0.434 502 G N 0.317 108.995 108.800 -0.204 0.000 2.341 502 G HA2 0.352 4.312 3.960 -0.000 0.000 0.059 502 G HA3 0.352 4.312 3.960 -0.000 0.000 0.059 502 G C -1.059 173.442 174.900 -0.665 0.000 0.897 502 G CA -0.328 44.576 45.100 -0.327 0.000 1.142 502 G HN 0.504 nan 8.290 nan 0.000 0.433 503 F N 0.685 120.377 119.950 -0.430 0.000 2.611 503 F HA 0.862 5.389 4.527 -0.000 0.000 0.324 503 F C -0.200 175.180 175.800 -0.700 0.000 1.061 503 F CA -0.840 56.796 58.000 -0.608 0.000 0.954 503 F CB 2.257 40.772 39.000 -0.808 0.000 1.301 503 F HN 0.591 nan 8.300 nan 0.000 0.482 504 F N -0.134 119.705 119.950 -0.185 0.000 2.613 504 F HA 0.895 5.422 4.527 -0.000 0.000 0.310 504 F C -1.998 173.988 175.800 0.311 0.000 1.085 504 F CA -1.338 56.712 58.000 0.084 0.000 0.945 504 F CB 1.399 40.455 39.000 0.094 0.000 1.298 504 F HN 0.418 nan 8.300 nan 0.000 0.455 505 V N 2.933 123.177 119.914 0.550 0.000 2.971 505 V HA 0.667 4.787 4.120 -0.000 0.000 0.309 505 V C -2.092 174.307 176.094 0.508 0.000 1.130 505 V CA -0.849 61.684 62.300 0.388 0.000 0.964 505 V CB 2.290 34.327 31.823 0.356 0.000 1.029 505 V HN 0.881 nan 8.190 nan 0.000 0.427 506 F N 4.298 124.418 119.950 0.283 0.000 2.520 506 F HA 0.812 5.339 4.527 -0.000 0.000 0.322 506 F C -0.211 175.723 175.800 0.223 0.000 1.103 506 F CA -0.084 58.083 58.000 0.279 0.000 0.926 506 F CB 2.176 41.358 39.000 0.303 0.000 1.154 506 F HN 0.475 nan 8.300 nan 0.000 0.453 507 S N 6.128 121.493 115.700 -0.558 0.000 2.532 507 S HA 0.577 5.046 4.470 -0.000 0.000 0.299 507 S C -1.206 173.111 174.600 -0.471 0.000 1.105 507 S CA -0.736 57.309 58.200 -0.259 0.000 1.018 507 S CB 0.969 64.193 63.200 0.040 0.000 1.021 507 S HN 0.903 nan 8.310 nan 0.000 0.483 508 R N 3.592 123.963 120.500 -0.216 0.000 2.445 508 R HA 0.705 5.045 4.340 -0.000 0.000 0.308 508 R C -1.821 174.321 176.300 -0.263 0.000 0.961 508 R CA -0.753 55.219 56.100 -0.213 0.000 0.862 508 R CB 1.177 31.488 30.300 0.018 0.000 1.144 508 R HN 0.550 nan 8.270 nan 0.000 0.447 509 L N 3.622 124.537 121.223 -0.513 0.000 2.415 509 L HA 0.372 4.712 4.340 -0.000 0.000 0.268 509 L C -1.020 175.577 176.870 -0.455 0.000 0.984 509 L CA -0.140 54.312 54.840 -0.647 0.000 0.853 509 L CB 1.776 42.982 42.059 -1.421 0.000 1.215 509 L HN 0.671 nan 8.230 nan 0.000 0.419 510 E N 3.901 123.937 120.200 -0.274 0.000 2.316 510 E HA 0.484 4.834 4.350 -0.000 0.000 0.275 510 E C -0.549 175.928 176.600 -0.205 0.000 1.029 510 E CA -0.257 56.024 56.400 -0.198 0.000 0.871 510 E CB 1.656 31.280 29.700 -0.125 0.000 1.022 510 E HN 0.519 nan 8.360 nan 0.000 0.418 511 V N -0.398 119.406 119.914 -0.183 0.000 3.102 511 V HA 0.565 4.685 4.120 -0.000 0.000 0.312 511 V C 0.201 176.250 176.094 -0.074 0.000 1.135 511 V CA -1.029 61.178 62.300 -0.155 0.000 1.022 511 V CB 1.610 33.270 31.823 -0.272 0.000 1.056 511 V HN 0.782 nan 8.190 nan 0.000 0.436 512 T N -0.340 114.198 114.554 -0.028 0.000 2.788 512 T HA 0.324 4.674 4.350 -0.000 0.000 0.287 512 T C 1.018 175.751 174.700 0.055 0.000 1.007 512 T CA -0.181 61.918 62.100 -0.001 0.000 1.005 512 T CB 0.865 69.741 68.868 0.013 0.000 1.012 512 T HN 0.836 nan 8.240 nan 0.000 0.530 513 R N 0.632 121.155 120.500 0.039 0.000 2.096 513 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 513 R C 2.483 178.891 176.300 0.180 0.000 1.127 513 R CA 1.814 57.971 56.100 0.095 0.000 0.968 513 R CB -1.630 28.690 30.300 0.033 0.000 0.861 513 R HN 0.872 nan 8.270 nan 0.000 0.440 514 A N 1.822 124.713 122.820 0.118 0.000 1.851 514 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 514 A C 1.926 179.608 177.584 0.163 0.000 1.195 514 A CA 1.909 54.017 52.037 0.119 0.000 0.622 514 A CB -0.624 18.421 19.000 0.075 0.000 0.831 514 A HN 0.609 nan 8.150 nan 0.000 0.444 515 E N -2.193 118.111 120.200 0.174 0.000 2.268 515 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 515 E C 1.734 178.458 176.600 0.206 0.000 0.995 515 E CA 1.064 57.629 56.400 0.274 0.000 0.836 515 E CB -0.385 29.518 29.700 0.337 0.000 0.763 515 E HN 0.800 nan 8.360 nan 0.000 0.491 516 W N 2.566 123.854 121.300 -0.020 0.000 2.465 516 W HA -0.033 4.627 4.660 -0.000 0.000 0.268 516 W C 1.448 177.980 176.519 0.021 0.000 1.242 516 W CA 1.176 58.487 57.345 -0.056 0.000 1.248 516 W CB 0.310 29.730 29.460 -0.065 0.000 1.118 516 W HN 0.043 nan 8.180 nan 0.000 0.587 517 E N -1.271 119.001 120.200 0.120 0.000 2.285 517 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 517 E C 1.794 178.382 176.600 -0.019 0.000 0.997 517 E CA 1.135 57.555 56.400 0.032 0.000 0.845 517 E CB -0.113 29.650 29.700 0.105 0.000 0.782 517 E HN 0.328 nan 8.360 nan 0.000 0.491 518 Q N 1.665 121.506 119.800 0.069 0.000 2.182 518 Q HA 0.092 4.432 4.340 -0.000 0.000 0.270 518 Q C 1.262 177.373 176.000 0.184 0.000 0.861 518 Q CA -0.137 55.734 55.803 0.115 0.000 1.098 518 Q CB -0.506 28.358 28.738 0.210 0.000 1.188 518 Q HN 0.316 nan 8.270 nan 0.000 0.464 519 K N -0.153 120.246 120.400 -0.001 0.000 2.281 519 K HA -0.194 4.126 4.320 -0.000 0.000 0.203 519 K C 0.329 176.987 176.600 0.096 0.000 1.046 519 K CA 1.499 57.788 56.287 0.004 0.000 0.938 519 K CB 0.009 32.273 32.500 -0.392 0.000 0.737 519 K HN 0.477 nan 8.250 nan 0.000 0.458 520 D N 1.766 122.169 120.400 0.006 0.000 2.309 520 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 520 D C 1.086 177.387 176.300 0.002 0.000 0.968 520 D CA 1.019 55.017 54.000 -0.004 0.000 0.882 520 D CB -0.000 40.780 40.800 -0.033 0.000 0.918 520 D HN 0.580 nan 8.370 nan 0.000 0.503 521 E N -0.520 119.677 120.200 -0.004 0.000 2.447 521 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 521 E C -0.002 176.437 176.600 -0.268 0.000 1.028 521 E CA -0.242 56.036 56.400 -0.204 0.000 0.876 521 E CB 0.203 29.637 29.700 -0.442 0.000 0.885 521 E HN 0.138 nan 8.360 nan 0.000 0.500 522 F N 1.040 120.938 119.950 -0.087 0.000 2.429 522 F HA 0.289 4.816 4.527 -0.000 0.000 0.348 522 F C 0.490 176.319 175.800 0.048 0.000 1.109 522 F CA -0.086 57.937 58.000 0.038 0.000 1.232 522 F CB 0.580 39.666 39.000 0.144 0.000 1.157 522 F HN -0.206 nan 8.300 nan 0.000 0.564 523 I N 2.585 123.258 120.570 0.172 0.000 2.582 523 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 523 I C -1.143 174.853 176.117 -0.201 0.000 1.066 523 I CA -0.737 60.557 61.300 -0.010 0.000 1.053 523 I CB 2.056 40.010 38.000 -0.077 0.000 1.241 523 I HN 0.514 nan 8.210 nan 0.000 0.421 524 c N 6.602 124.922 118.600 -0.468 0.000 2.295 524 c HA 0.649 5.219 4.570 -0.000 0.000 0.331 524 c C -0.002 173.779 174.090 -0.514 0.000 1.280 524 c CA -0.333 55.451 56.329 -0.908 0.000 1.746 524 c CB 0.409 42.280 42.510 -1.065 0.000 2.328 524 c HN 0.922 nan 8.230 nan 0.000 0.521 525 R N 4.371 124.580 120.500 -0.485 0.000 2.599 525 R HA 0.743 5.083 4.340 -0.000 0.000 0.295 525 R C -0.982 175.159 176.300 -0.265 0.000 0.963 525 R CA -0.208 55.718 56.100 -0.290 0.000 0.883 525 R CB 1.561 31.738 30.300 -0.205 0.000 1.171 525 R HN 0.882 nan 8.270 nan 0.000 0.450 526 A N 3.569 126.279 122.820 -0.184 0.000 2.342 526 A HA 0.605 4.925 4.320 -0.000 0.000 0.323 526 A C -1.182 176.354 177.584 -0.080 0.000 1.125 526 A CA -0.656 51.286 52.037 -0.157 0.000 0.785 526 A CB 1.803 20.698 19.000 -0.175 0.000 1.221 526 A HN 0.453 nan 8.150 nan 0.000 0.463 527 V N 4.282 124.176 119.914 -0.034 0.000 2.417 527 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 527 V C -0.360 175.777 176.094 0.072 0.000 1.024 527 V CA -0.296 62.033 62.300 0.048 0.000 0.861 527 V CB 1.275 33.191 31.823 0.155 0.000 0.985 527 V HN 0.982 nan 8.190 nan 0.000 0.436 528 H N 2.934 121.951 119.070 -0.089 0.000 3.079 528 H HA 0.239 4.795 4.556 -0.000 0.000 0.356 528 H C 0.604 175.803 175.328 -0.216 0.000 1.221 528 H CA -0.263 55.724 56.048 -0.101 0.000 1.185 528 H CB 2.358 32.025 29.762 -0.158 0.000 1.882 528 H HN 0.757 nan 8.280 nan 0.000 0.543 529 E N 2.990 122.879 120.200 -0.518 0.000 2.070 529 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 529 E C 1.307 177.809 176.600 -0.163 0.000 1.004 529 E CA 1.677 57.788 56.400 -0.481 0.000 0.805 529 E CB -0.016 29.569 29.700 -0.191 0.000 0.744 529 E HN 0.593 nan 8.360 nan 0.000 0.451 530 A N 0.505 123.459 122.820 0.223 0.000 2.209 530 A HA 0.196 4.516 4.320 -0.000 0.000 0.212 530 A C 1.485 179.126 177.584 0.094 0.000 1.158 530 A CA 0.785 52.938 52.037 0.194 0.000 0.742 530 A CB -0.211 18.962 19.000 0.287 0.000 0.790 530 A HN 0.300 nan 8.150 nan 0.000 0.472 531 A N 1.509 124.373 122.820 0.073 0.000 3.037 531 A HA 0.476 4.796 4.320 -0.000 0.000 0.272 531 A C 0.762 178.317 177.584 -0.048 0.000 1.723 531 A CA 0.249 52.285 52.037 -0.002 0.000 1.413 531 A CB -1.138 17.856 19.000 -0.010 0.000 1.112 531 A HN 0.667 nan 8.150 nan 0.000 0.606 532 S N 2.394 118.072 115.700 -0.037 0.000 2.562 532 S HA 0.646 5.116 4.470 -0.000 0.000 0.275 532 S C -1.710 172.875 174.600 -0.025 0.000 1.281 532 S CA -1.007 57.167 58.200 -0.043 0.000 1.045 532 S CB 0.663 63.845 63.200 -0.030 0.000 0.962 532 S HN 0.562 nan 8.310 nan 0.000 0.503 533 P HA 0.295 nan 4.420 nan 0.000 0.276 533 P C 0.070 177.345 177.300 -0.041 0.000 1.244 533 P CA -0.141 62.941 63.100 -0.030 0.000 0.801 533 P CB 0.913 32.603 31.700 -0.016 0.000 1.006 534 S N -0.196 115.477 115.700 -0.045 0.000 3.473 534 S HA -0.276 4.194 4.470 -0.000 0.000 0.339 534 S C 0.751 175.303 174.600 -0.080 0.000 1.148 534 S CA 1.100 59.275 58.200 -0.043 0.000 0.969 534 S CB -2.674 60.519 63.200 -0.013 0.000 0.936 534 S HN 0.701 nan 8.310 nan 0.000 0.530 535 Q N -1.927 117.776 119.800 -0.161 0.000 2.385 535 Q HA -0.224 4.116 4.340 -0.000 0.000 0.311 535 Q C 0.072 176.015 176.000 -0.094 0.000 1.259 535 Q CA 1.979 57.646 55.803 -0.228 0.000 0.921 535 Q CB -3.108 25.263 28.738 -0.611 0.000 1.209 535 Q HN 1.216 nan 8.270 nan 0.000 0.473 536 T N -1.740 112.784 114.554 -0.050 0.000 2.952 536 T HA 0.642 4.992 4.350 -0.000 0.000 0.305 536 T C -1.191 173.489 174.700 -0.034 0.000 1.064 536 T CA -0.423 61.662 62.100 -0.025 0.000 1.008 536 T CB 1.925 70.793 68.868 -0.000 0.000 1.078 536 T HN 0.096 nan 8.240 nan 0.000 0.459 537 V N 5.909 125.796 119.914 -0.045 0.000 2.686 537 V HA 0.670 4.790 4.120 -0.000 0.000 0.306 537 V C -0.687 175.364 176.094 -0.072 0.000 1.065 537 V CA -0.779 61.492 62.300 -0.048 0.000 0.894 537 V CB 1.810 33.608 31.823 -0.043 0.000 1.004 537 V HN 1.017 nan 8.190 nan 0.000 0.424 538 Q N 3.764 123.524 119.800 -0.068 0.000 2.501 538 Q HA 0.898 5.238 4.340 -0.000 0.000 0.288 538 Q C -1.178 174.777 176.000 -0.074 0.000 1.051 538 Q CA -1.238 54.506 55.803 -0.099 0.000 0.788 538 Q CB 3.284 31.958 28.738 -0.106 0.000 1.469 538 Q HN 0.609 nan 8.270 nan 0.000 0.416 539 R N 0.158 120.599 120.500 -0.097 0.000 2.604 539 R HA 0.720 5.060 4.340 -0.000 0.000 0.270 539 R C -1.615 174.643 176.300 -0.070 0.000 1.052 539 R CA -0.172 55.896 56.100 -0.054 0.000 0.902 539 R CB 2.437 32.733 30.300 -0.007 0.000 1.233 539 R HN 0.876 nan 8.270 nan 0.000 0.455 540 A N 2.470 125.272 122.820 -0.031 0.000 2.332 540 A HA 0.365 4.685 4.320 -0.000 0.000 0.258 540 A C -0.327 177.259 177.584 0.004 0.000 1.087 540 A CA -0.496 51.533 52.037 -0.014 0.000 0.802 540 A CB 0.790 19.783 19.000 -0.011 0.000 1.042 540 A HN 0.494 nan 8.150 nan 0.000 0.489 541 V N 2.809 122.747 119.914 0.039 0.000 2.475 541 V HA 0.087 4.207 4.120 -0.000 0.000 0.292 541 V C 1.099 177.210 176.094 0.028 0.000 1.003 541 V CA 0.710 63.029 62.300 0.032 0.000 1.120 541 V CB -0.187 31.677 31.823 0.069 0.000 0.937 541 V HN 1.003 nan 8.190 nan 0.000 0.476 542 S N 5.754 121.476 115.700 0.035 0.000 2.564 542 S HA 0.595 5.065 4.470 -0.000 0.000 0.278 542 S C -0.430 174.223 174.600 0.088 0.000 1.333 542 S CA -0.640 57.617 58.200 0.097 0.000 1.048 542 S CB 1.494 64.828 63.200 0.222 0.000 0.900 542 S HN 0.441 nan 8.310 nan 0.000 0.505 543 V N 0.000 119.955 119.914 0.068 0.000 2.409 543 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 543 V CA 0.000 62.327 62.300 0.045 0.000 1.235 543 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 543 V HN 0.000 nan 8.190 nan 0.000 0.556