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 1hkx_1_G DATA FIRST_RESID 340 DATA SEQUENCE DEDTKVRKQE IIKVTEQLIE AISNGDFESY TKMCDPGMTA FEPEALGNLV DATA SEQUENCE EGLDFHRFYF ENLWSRNSKP VHTTILNPHI HLMGDESACI AYIRITQYLD DATA SEQUENCE AGGIPRTAQS EETRVWHRRD GKWQIVHFHR SGAPSV 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 340 D HA 0.000 nan 4.640 nan 0.000 0.175 340 D C 0.000 176.301 176.300 0.002 0.000 2.045 340 D CA 0.000 54.004 54.000 0.006 0.000 0.868 340 D CB 0.000 40.803 40.800 0.005 0.000 0.688 341 E N -0.655 119.544 120.200 -0.001 0.000 3.760 341 E HA -0.254 4.096 4.350 0.000 0.000 0.317 341 E C 0.410 177.007 176.600 -0.005 0.000 0.730 341 E CA 2.435 58.832 56.400 -0.005 0.000 1.106 341 E CB -1.512 28.185 29.700 -0.005 0.000 1.574 341 E HN 0.558 nan 8.360 nan 0.000 0.451 342 D N -1.418 118.982 120.400 0.000 0.000 2.327 342 D HA -0.026 4.614 4.640 0.000 0.000 0.205 342 D C 1.670 177.972 176.300 0.003 0.000 0.989 342 D CA 1.407 55.409 54.000 0.003 0.000 0.873 342 D CB -0.750 40.055 40.800 0.010 0.000 0.955 342 D HN 0.352 nan 8.370 nan 0.000 0.515 343 T N -1.185 113.370 114.554 0.003 0.000 2.915 343 T HA -0.138 4.212 4.350 0.000 0.000 0.269 343 T C 1.931 176.620 174.700 -0.018 0.000 1.071 343 T CA 1.245 63.346 62.100 0.000 0.000 1.132 343 T CB -0.135 68.735 68.868 0.003 0.000 0.878 343 T HN -0.011 nan 8.240 nan 0.000 0.479 344 K N 1.682 122.069 120.400 -0.021 0.000 2.025 344 K HA -0.012 4.308 4.320 0.000 0.000 0.207 344 K C 2.336 178.912 176.600 -0.039 0.000 1.049 344 K CA 1.730 57.997 56.287 -0.033 0.000 0.933 344 K CB -0.844 31.639 32.500 -0.028 0.000 0.714 344 K HN 0.460 nan 8.250 nan 0.000 0.438 345 V N -1.636 118.262 119.914 -0.027 0.000 2.719 345 V HA -0.005 4.115 4.120 0.000 0.000 0.252 345 V C 2.042 178.116 176.094 -0.034 0.000 1.065 345 V CA 1.124 63.407 62.300 -0.029 0.000 1.086 345 V CB -0.515 31.298 31.823 -0.016 0.000 0.700 345 V HN 0.160 nan 8.190 nan 0.000 0.467 346 R N 0.665 121.153 120.500 -0.021 0.000 2.075 346 R HA -0.030 4.310 4.340 0.000 0.000 0.232 346 R C 2.494 178.741 176.300 -0.090 0.000 1.126 346 R CA 1.740 57.831 56.100 -0.016 0.000 0.963 346 R CB -0.333 29.981 30.300 0.023 0.000 0.858 346 R HN 0.520 nan 8.270 nan 0.000 0.435 347 K N 0.165 120.511 120.400 -0.090 0.000 2.097 347 K HA -0.188 4.132 4.320 0.000 0.000 0.205 347 K C 2.142 178.652 176.600 -0.152 0.000 1.050 347 K CA 1.162 57.373 56.287 -0.126 0.000 0.938 347 K CB -0.010 32.431 32.500 -0.098 0.000 0.718 347 K HN -0.018 nan 8.250 nan 0.000 0.442 348 Q N 1.700 121.429 119.800 -0.119 0.000 2.167 348 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 348 Q C 1.767 177.674 176.000 -0.155 0.000 0.970 348 Q CA 1.738 57.469 55.803 -0.119 0.000 0.855 348 Q CB -0.011 28.677 28.738 -0.083 0.000 0.911 348 Q HN 0.271 nan 8.270 nan 0.000 0.438 349 E N -0.302 119.803 120.200 -0.159 0.000 2.051 349 E HA -0.178 4.172 4.350 0.000 0.000 0.192 349 E C 1.496 177.861 176.600 -0.391 0.000 0.991 349 E CA 1.563 57.849 56.400 -0.191 0.000 0.799 349 E CB -0.424 29.216 29.700 -0.099 0.000 0.748 349 E HN 0.415 nan 8.360 nan 0.000 0.449 350 I N 0.769 121.035 120.570 -0.507 0.000 2.226 350 I HA -0.189 3.981 4.170 0.000 0.000 0.245 350 I C 2.262 178.084 176.117 -0.492 0.000 1.100 350 I CA 1.033 61.892 61.300 -0.736 0.000 1.374 350 I CB -0.409 37.217 38.000 -0.624 0.000 1.057 350 I HN 0.280 nan 8.210 nan 0.000 0.413 351 I N 0.001 120.392 120.570 -0.298 0.000 2.361 351 I HA -0.330 3.840 4.170 0.000 0.000 0.251 351 I C 2.481 178.472 176.117 -0.210 0.000 1.133 351 I CA 1.252 62.423 61.300 -0.216 0.000 1.413 351 I CB -0.375 37.528 38.000 -0.163 0.000 1.073 351 I HN 0.240 nan 8.210 nan 0.000 0.424 352 K N 1.067 121.337 120.400 -0.216 0.000 2.057 352 K HA -0.149 4.171 4.320 0.000 0.000 0.206 352 K C 2.072 178.566 176.600 -0.178 0.000 1.050 352 K CA 1.738 57.925 56.287 -0.166 0.000 0.935 352 K CB 0.001 32.420 32.500 -0.135 0.000 0.715 352 K HN 0.299 nan 8.250 nan 0.000 0.439 353 V N -1.369 118.359 119.914 -0.311 0.000 2.515 353 V HA -0.149 3.971 4.120 0.000 0.000 0.250 353 V C 1.859 177.884 176.094 -0.115 0.000 1.058 353 V CA 2.093 64.197 62.300 -0.328 0.000 1.064 353 V CB -1.046 30.300 31.823 -0.793 0.000 0.675 353 V HN 0.239 nan 8.190 nan 0.000 0.461 354 T N 0.301 114.797 114.554 -0.096 0.000 2.777 354 T HA -0.141 4.209 4.350 0.000 0.000 0.266 354 T C 1.831 176.547 174.700 0.028 0.000 1.040 354 T CA 1.996 64.195 62.100 0.165 0.000 1.141 354 T CB -0.279 68.631 68.868 0.071 0.000 0.868 354 T HN 0.646 nan 8.240 nan 0.000 0.444 355 E N 0.883 121.041 120.200 -0.070 0.000 2.077 355 E HA -0.149 4.201 4.350 0.000 0.000 0.193 355 E C 2.516 179.113 176.600 -0.005 0.000 0.989 355 E CA 0.991 57.349 56.400 -0.069 0.000 0.800 355 E CB -0.063 29.586 29.700 -0.086 0.000 0.746 355 E HN 0.531 nan 8.360 nan 0.000 0.452 356 Q N 0.146 119.954 119.800 0.014 0.000 2.084 356 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 356 Q C 2.316 178.385 176.000 0.115 0.000 0.978 356 Q CA 1.026 56.861 55.803 0.053 0.000 0.844 356 Q CB -0.118 28.645 28.738 0.042 0.000 0.898 356 Q HN 0.213 nan 8.270 nan 0.000 0.426 357 L N 0.714 122.038 121.223 0.169 0.000 1.989 357 L HA -0.196 4.144 4.340 0.000 0.000 0.211 357 L C 2.017 178.998 176.870 0.184 0.000 1.071 357 L CA 1.650 56.630 54.840 0.233 0.000 0.749 357 L CB -0.297 41.941 42.059 0.298 0.000 0.890 357 L HN 0.214 nan 8.230 nan 0.000 0.431 358 I N -0.595 120.040 120.570 0.109 0.000 2.264 358 I HA -0.296 3.874 4.170 0.000 0.000 0.248 358 I C 2.396 178.540 176.117 0.046 0.000 1.111 358 I CA 1.481 62.814 61.300 0.054 0.000 1.382 358 I CB -0.420 37.583 38.000 0.004 0.000 1.060 358 I HN 0.403 nan 8.210 nan 0.000 0.418 359 E N 0.919 121.153 120.200 0.056 0.000 2.077 359 E HA -0.205 4.145 4.350 0.000 0.000 0.193 359 E C 2.383 179.041 176.600 0.096 0.000 0.989 359 E CA 1.270 57.705 56.400 0.059 0.000 0.800 359 E CB -0.178 29.554 29.700 0.055 0.000 0.746 359 E HN 0.515 nan 8.360 nan 0.000 0.452 360 A N 1.332 124.241 122.820 0.148 0.000 1.883 360 A HA -0.199 4.121 4.320 0.000 0.000 0.217 360 A C 2.190 179.913 177.584 0.231 0.000 1.186 360 A CA 1.219 53.389 52.037 0.222 0.000 0.624 360 A CB -0.665 18.511 19.000 0.293 0.000 0.822 360 A HN 0.139 nan 8.150 nan 0.000 0.444 361 I N -0.878 119.782 120.570 0.151 0.000 2.127 361 I HA -0.235 3.935 4.170 0.000 0.000 0.241 361 I C 2.794 178.811 176.117 -0.168 0.000 1.075 361 I CA 1.642 62.884 61.300 -0.097 0.000 1.334 361 I CB -0.353 37.558 38.000 -0.149 0.000 1.040 361 I HN 0.374 nan 8.210 nan 0.000 0.405 362 S N 0.786 116.450 115.700 -0.059 0.000 2.419 362 S HA -0.133 4.337 4.470 0.000 0.000 0.235 362 S C 1.501 176.105 174.600 0.006 0.000 1.019 362 S CA 1.440 59.613 58.200 -0.044 0.000 0.982 362 S CB -0.283 62.911 63.200 -0.009 0.000 0.789 362 S HN 0.411 nan 8.310 nan 0.000 0.490 363 N N 0.470 119.210 118.700 0.067 0.000 2.270 363 N HA 0.190 4.930 4.740 0.000 0.000 0.198 363 N C 1.048 176.702 175.510 0.239 0.000 1.117 363 N CA 0.722 53.850 53.050 0.130 0.000 0.845 363 N CB 0.225 38.791 38.487 0.131 0.000 0.980 363 N HN 0.456 nan 8.380 nan 0.000 0.486 364 G N 1.475 110.394 108.800 0.198 0.000 2.225 364 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 364 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 364 G C -0.215 175.136 174.900 0.751 0.000 1.024 364 G CA 0.391 45.725 45.100 0.390 0.000 0.784 364 G HN 0.378 nan 8.290 nan 0.000 0.507 365 D N -0.482 120.253 120.400 0.558 0.000 2.517 365 D HA 0.324 4.964 4.640 0.000 0.000 0.220 365 D C 1.169 177.772 176.300 0.505 0.000 1.158 365 D CA -1.051 53.233 54.000 0.473 0.000 0.992 365 D CB -0.490 40.487 40.800 0.294 0.000 1.058 365 D HN 0.088 nan 8.370 nan 0.000 0.516 366 F N 2.505 122.640 119.950 0.308 0.000 2.216 366 F HA -0.134 4.393 4.527 0.000 0.000 0.300 366 F C 1.700 177.527 175.800 0.045 0.000 1.085 366 F CA 1.296 59.235 58.000 -0.102 0.000 1.326 366 F CB 0.297 39.154 39.000 -0.240 0.000 1.027 366 F HN 0.275 nan 8.300 nan 0.000 0.497 367 E N -0.131 120.128 120.200 0.098 0.000 2.031 367 E HA -0.172 4.178 4.350 0.000 0.000 0.193 367 E C 2.450 179.031 176.600 -0.032 0.000 0.994 367 E CA 1.825 58.223 56.400 -0.003 0.000 0.800 367 E CB -0.661 29.085 29.700 0.076 0.000 0.752 367 E HN 0.241 nan 8.360 nan 0.000 0.447 368 S N -0.227 115.511 115.700 0.062 0.000 2.382 368 S HA -0.180 4.290 4.470 0.000 0.000 0.228 368 S C 1.714 176.352 174.600 0.064 0.000 1.027 368 S CA 1.099 59.344 58.200 0.074 0.000 0.991 368 S CB -0.437 62.840 63.200 0.128 0.000 0.823 368 S HN 0.325 nan 8.310 nan 0.000 0.469 369 Y N 2.943 123.201 120.300 -0.069 0.000 2.070 369 Y HA -0.256 4.294 4.550 0.000 0.000 0.280 369 Y C 2.929 178.694 175.900 -0.226 0.000 1.148 369 Y CA 2.034 60.069 58.100 -0.109 0.000 1.125 369 Y CB -1.206 37.160 38.460 -0.156 0.000 0.975 369 Y HN 0.411 nan 8.280 nan 0.000 0.492 370 T N -1.642 112.648 114.554 -0.441 0.000 2.803 370 T HA -0.208 4.142 4.350 0.000 0.000 0.269 370 T C 2.001 176.550 174.700 -0.252 0.000 1.052 370 T CA 1.536 63.366 62.100 -0.451 0.000 1.136 370 T CB -0.378 68.191 68.868 -0.497 0.000 0.864 370 T HN 0.147 nan 8.240 nan 0.000 0.467 371 K N 0.877 121.179 120.400 -0.164 0.000 2.147 371 K HA 0.092 4.412 4.320 0.000 0.000 0.205 371 K C 2.070 178.643 176.600 -0.044 0.000 1.049 371 K CA 1.219 57.463 56.287 -0.072 0.000 0.936 371 K CB -0.322 32.162 32.500 -0.026 0.000 0.722 371 K HN 0.526 nan 8.250 nan 0.000 0.446 372 M N -0.607 118.948 119.600 -0.075 0.000 2.495 372 M HA 0.007 4.487 4.480 0.000 0.000 0.237 372 M C 0.250 176.510 176.300 -0.068 0.000 1.131 372 M CA 0.012 55.319 55.300 0.010 0.000 1.032 372 M CB 0.454 33.098 32.600 0.074 0.000 1.513 372 M HN -0.101 nan 8.290 nan 0.000 0.488 373 C N 1.008 120.180 119.300 -0.213 0.000 2.411 373 C HA 0.372 4.832 4.460 0.000 0.000 0.330 373 C C 0.323 175.263 174.990 -0.082 0.000 1.224 373 C CA -1.552 57.339 59.018 -0.211 0.000 1.770 373 C CB 1.200 28.711 27.740 -0.382 0.000 2.297 373 C HN 0.340 nan 8.230 nan 0.000 0.507 374 D N 2.279 122.665 120.400 -0.023 0.000 2.382 374 D HA 0.116 4.756 4.640 0.000 0.000 0.245 374 D C -1.531 174.774 176.300 0.008 0.000 1.120 374 D CA -1.143 52.867 54.000 0.018 0.000 0.890 374 D CB 1.458 42.287 40.800 0.050 0.000 1.201 374 D HN 0.210 nan 8.370 nan 0.000 0.433 375 P HA -0.037 nan 4.420 nan 0.000 0.216 375 P C 0.841 178.160 177.300 0.032 0.000 1.150 375 P CA 1.135 64.249 63.100 0.023 0.000 0.843 375 P CB 0.169 31.882 31.700 0.021 0.000 0.787 376 G N -1.282 107.530 108.800 0.020 0.000 3.496 376 G HA2 0.136 4.096 3.960 0.000 0.000 0.273 376 G HA3 0.136 4.096 3.960 0.000 0.000 0.273 376 G C 0.231 175.137 174.900 0.009 0.000 1.279 376 G CA -0.354 44.752 45.100 0.010 0.000 1.041 376 G HN 0.201 nan 8.290 nan 0.000 0.539 377 M N 1.213 120.832 119.600 0.032 0.000 2.248 377 M HA 0.186 4.666 4.480 0.000 0.000 0.345 377 M C -0.526 175.795 176.300 0.034 0.000 1.243 377 M CA 0.795 56.121 55.300 0.044 0.000 1.090 377 M CB 0.643 33.283 32.600 0.066 0.000 1.683 377 M HN 0.004 nan 8.290 nan 0.000 0.450 378 T N 3.867 118.432 114.554 0.018 0.000 2.885 378 T HA 0.855 5.205 4.350 0.000 0.000 0.285 378 T C -1.317 173.317 174.700 -0.110 0.000 1.019 378 T CA -0.565 61.508 62.100 -0.045 0.000 1.010 378 T CB 1.494 70.305 68.868 -0.094 0.000 1.022 378 T HN 0.807 nan 8.240 nan 0.000 0.466 379 A N 2.571 125.180 122.820 -0.351 0.000 2.574 379 A HA 0.793 5.113 4.320 0.000 0.000 0.297 379 A C -1.793 175.430 177.584 -0.601 0.000 1.062 379 A CA -0.640 50.961 52.037 -0.727 0.000 0.686 379 A CB 1.153 19.505 19.000 -1.080 0.000 1.285 379 A HN 0.790 nan 8.150 nan 0.000 0.403 380 F N 1.135 120.767 119.950 -0.531 0.000 2.477 380 F HA 0.581 5.108 4.527 0.000 0.000 0.335 380 F C 0.343 175.973 175.800 -0.284 0.000 1.130 380 F CA -0.131 57.603 58.000 -0.442 0.000 0.948 380 F CB 1.981 40.502 39.000 -0.799 0.000 1.154 380 F HN 0.817 nan 8.300 nan 0.000 0.439 381 E N 3.720 123.962 120.200 0.071 0.000 2.388 381 E HA 0.322 4.672 4.350 0.000 0.000 0.280 381 E C -2.846 173.806 176.600 0.086 0.000 1.019 381 E CA -2.038 54.438 56.400 0.126 0.000 0.806 381 E CB 2.057 31.884 29.700 0.212 0.000 1.246 381 E HN 0.119 nan 8.360 nan 0.000 0.443 382 P HA -0.217 nan 4.420 nan 0.000 0.216 382 P C 0.450 177.787 177.300 0.061 0.000 1.154 382 P CA 1.614 64.743 63.100 0.049 0.000 0.865 382 P CB 0.153 31.874 31.700 0.035 0.000 0.789 383 E N -0.825 119.415 120.200 0.067 0.000 2.338 383 E HA -0.053 4.297 4.350 0.000 0.000 0.197 383 E C 1.738 178.515 176.600 0.295 0.000 1.007 383 E CA 1.083 57.560 56.400 0.127 0.000 0.849 383 E CB -0.691 28.956 29.700 -0.088 0.000 0.774 383 E HN 0.220 nan 8.360 nan 0.000 0.506 384 A N 0.377 123.296 122.820 0.166 0.000 2.307 384 A HA 0.184 4.504 4.320 0.000 0.000 0.218 384 A C 0.510 178.097 177.584 0.005 0.000 1.228 384 A CA -0.255 51.783 52.037 0.002 0.000 0.857 384 A CB -0.464 18.383 19.000 -0.256 0.000 0.897 384 A HN 0.260 nan 8.150 nan 0.000 0.495 385 L N -1.626 119.624 121.223 0.045 0.000 3.739 385 L HA -0.326 4.014 4.340 0.000 0.000 0.442 385 L C 1.285 178.151 176.870 -0.006 0.000 1.241 385 L CA 0.433 55.287 54.840 0.022 0.000 0.819 385 L CB -2.275 39.803 42.059 0.032 0.000 1.679 385 L HN 0.888 nan 8.230 nan 0.000 0.889 386 G N -1.737 107.051 108.800 -0.020 0.000 2.179 386 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 386 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 386 G C 0.283 175.185 174.900 0.005 0.000 0.977 386 G CA 0.383 45.454 45.100 -0.048 0.000 0.641 386 G HN 0.529 nan 8.290 nan 0.000 0.533 387 N N -0.104 118.609 118.700 0.022 0.000 2.456 387 N HA 0.486 5.226 4.740 0.000 0.000 0.296 387 N C -0.290 175.253 175.510 0.055 0.000 1.102 387 N CA -0.559 52.506 53.050 0.026 0.000 0.924 387 N CB 1.892 40.335 38.487 -0.074 0.000 1.186 387 N HN 0.245 nan 8.380 nan 0.000 0.492 388 L N 2.304 123.523 121.223 -0.007 0.000 2.278 388 L HA 0.283 4.623 4.340 0.000 0.000 0.287 388 L C -0.682 175.988 176.870 -0.333 0.000 1.072 388 L CA -0.506 54.120 54.840 -0.356 0.000 0.819 388 L CB 0.607 42.364 42.059 -0.504 0.000 1.176 388 L HN 0.126 nan 8.230 nan 0.000 0.435 389 V N 5.170 124.845 119.914 -0.398 0.000 2.617 389 V HA 0.374 4.494 4.120 0.000 0.000 0.298 389 V C -0.017 175.937 176.094 -0.232 0.000 1.048 389 V CA -0.644 61.428 62.300 -0.380 0.000 0.964 389 V CB 1.886 33.316 31.823 -0.655 0.000 1.004 389 V HN 0.735 nan 8.190 nan 0.000 0.466 390 E N 1.506 121.624 120.200 -0.138 0.000 2.244 390 E HA 0.636 4.986 4.350 0.000 0.000 0.266 390 E C 0.208 176.837 176.600 0.048 0.000 0.914 390 E CA 0.043 56.415 56.400 -0.046 0.000 0.794 390 E CB 2.083 31.752 29.700 -0.052 0.000 1.210 390 E HN 1.063 nan 8.360 nan 0.000 0.414 391 G N 0.518 109.374 108.800 0.094 0.000 2.855 391 G HA2 -0.253 3.707 3.960 0.000 0.000 0.352 391 G HA3 -0.253 3.707 3.960 0.000 0.000 0.352 391 G C 0.004 175.091 174.900 0.311 0.000 1.415 391 G CA -0.430 44.764 45.100 0.157 0.000 0.871 391 G HN 0.378 nan 8.290 nan 0.000 0.543 392 L N -0.093 121.334 121.223 0.340 0.000 2.554 392 L HA 0.251 4.591 4.340 0.000 0.000 0.225 392 L C 2.220 179.412 176.870 0.537 0.000 1.104 392 L CA 1.410 56.583 54.840 0.555 0.000 0.866 392 L CB -0.047 42.254 42.059 0.403 0.000 1.047 392 L HN 0.735 nan 8.230 nan 0.000 0.468 393 D N 0.246 120.849 120.400 0.338 0.000 2.133 393 D HA -0.327 4.313 4.640 0.000 0.000 0.195 393 D C 2.075 178.487 176.300 0.188 0.000 0.997 393 D CA 1.526 55.664 54.000 0.230 0.000 0.840 393 D CB -0.061 40.834 40.800 0.159 0.000 0.947 393 D HN 0.288 nan 8.370 nan 0.000 0.452 394 F N -0.018 119.942 119.950 0.018 0.000 2.293 394 F HA -0.126 4.401 4.527 0.000 0.000 0.300 394 F C 2.120 177.919 175.800 -0.003 0.000 1.086 394 F CA 1.376 59.327 58.000 -0.081 0.000 1.375 394 F CB -0.046 38.820 39.000 -0.225 0.000 1.045 394 F HN 0.157 nan 8.300 nan 0.000 0.516 395 H N -0.354 118.989 119.070 0.456 0.000 2.512 395 H HA 0.011 4.567 4.556 0.000 0.000 0.279 395 H C 2.269 177.773 175.328 0.294 0.000 0.999 395 H CA 1.005 57.364 56.048 0.519 0.000 1.283 395 H CB -0.468 29.708 29.762 0.690 0.000 1.421 395 H HN 0.325 nan 8.280 nan 0.000 0.554 396 R N 0.740 121.252 120.500 0.020 0.000 2.170 396 R HA -0.186 4.154 4.340 0.000 0.000 0.242 396 R C 1.902 178.008 176.300 -0.323 0.000 1.145 396 R CA 1.098 56.834 56.100 -0.606 0.000 0.984 396 R CB -0.453 29.459 30.300 -0.647 0.000 0.869 396 R HN 0.173 nan 8.270 nan 0.000 0.455 397 F N 0.350 120.073 119.950 -0.377 0.000 2.186 397 F HA -0.134 4.393 4.527 0.000 0.000 0.299 397 F C 1.169 176.591 175.800 -0.630 0.000 1.090 397 F CA 1.338 59.005 58.000 -0.554 0.000 1.307 397 F CB -0.212 38.322 39.000 -0.777 0.000 1.019 397 F HN -0.004 nan 8.300 nan 0.000 0.489 398 Y N -1.417 118.796 120.300 -0.146 0.000 2.439 398 Y HA -0.087 4.463 4.550 0.000 0.000 0.292 398 Y C 1.889 177.510 175.900 -0.466 0.000 1.130 398 Y CA 1.006 58.935 58.100 -0.284 0.000 1.254 398 Y CB -0.709 37.671 38.460 -0.134 0.000 1.000 398 Y HN 0.051 nan 8.280 nan 0.000 0.554 399 F N 0.045 119.720 119.950 -0.459 0.000 2.044 399 F HA -0.104 4.423 4.527 0.000 0.000 0.287 399 F C 2.499 177.550 175.800 -1.250 0.000 1.155 399 F CA 1.241 58.846 58.000 -0.658 0.000 1.152 399 F CB -0.806 37.948 39.000 -0.409 0.000 1.013 399 F HN -0.133 nan 8.300 nan 0.000 0.478 400 E N 0.233 119.963 120.200 -0.783 0.000 2.236 400 E HA -0.275 4.075 4.350 0.000 0.000 0.205 400 E C 0.284 176.275 176.600 -1.016 0.000 1.028 400 E CA 1.459 57.367 56.400 -0.820 0.000 0.827 400 E CB -0.170 29.287 29.700 -0.406 0.000 0.735 400 E HN 0.275 nan 8.360 nan 0.000 0.470 401 N N -0.146 117.949 118.700 -1.008 0.000 2.610 401 N HA 0.143 4.883 4.740 0.000 0.000 0.309 401 N C -0.769 174.353 175.510 -0.647 0.000 1.536 401 N CA 0.003 52.541 53.050 -0.854 0.000 0.954 401 N CB 1.333 39.121 38.487 -1.166 0.000 1.310 401 N HN 0.065 nan 8.380 nan 0.000 0.502 402 L N -0.857 119.996 121.223 -0.617 0.000 3.441 402 L HA 0.245 4.585 4.340 0.000 0.000 0.363 402 L C 0.220 176.978 176.870 -0.185 0.000 1.333 402 L CA -0.236 54.403 54.840 -0.335 0.000 0.926 402 L CB -0.332 41.542 42.059 -0.307 0.000 1.304 402 L HN 0.141 nan 8.230 nan 0.000 0.596 403 W N -0.404 120.839 121.300 -0.095 0.000 2.480 403 W HA -0.154 4.506 4.660 0.000 0.000 0.257 403 W C 1.989 178.482 176.519 -0.043 0.000 1.235 403 W CA 0.766 58.076 57.345 -0.058 0.000 1.218 403 W CB -0.045 29.387 29.460 -0.047 0.000 1.131 403 W HN 0.254 nan 8.180 nan 0.000 0.606 404 S N 0.252 116.049 115.700 0.160 0.000 2.528 404 S HA -0.164 4.306 4.470 0.000 0.000 0.244 404 S C 1.500 176.147 174.600 0.078 0.000 0.982 404 S CA 0.773 59.029 58.200 0.093 0.000 0.953 404 S CB -0.341 62.885 63.200 0.043 0.000 0.754 404 S HN 0.392 nan 8.310 nan 0.000 0.529 405 R N 2.040 122.591 120.500 0.086 0.000 2.127 405 R HA -0.013 4.327 4.340 0.000 0.000 0.238 405 R C 0.404 176.750 176.300 0.077 0.000 1.134 405 R CA 0.899 57.039 56.100 0.066 0.000 0.975 405 R CB -0.447 29.890 30.300 0.062 0.000 0.865 405 R HN 0.391 nan 8.270 nan 0.000 0.447 406 N N 1.136 119.892 118.700 0.093 0.000 3.085 406 N HA -0.046 4.694 4.740 0.000 0.000 0.313 406 N C 0.398 175.938 175.510 0.050 0.000 1.277 406 N CA 0.732 53.822 53.050 0.065 0.000 1.150 406 N CB 0.536 39.054 38.487 0.052 0.000 1.437 406 N HN 0.338 nan 8.380 nan 0.000 0.558 407 S N -1.173 114.557 115.700 0.051 0.000 3.916 407 S HA 0.007 4.477 4.470 0.000 0.000 0.231 407 S C 0.226 174.854 174.600 0.047 0.000 1.161 407 S CA -0.372 57.854 58.200 0.044 0.000 0.938 407 S CB 0.561 63.788 63.200 0.044 0.000 1.170 407 S HN 0.180 nan 8.310 nan 0.000 0.508 408 K N 3.130 123.566 120.400 0.059 0.000 2.183 408 K HA 0.609 4.929 4.320 0.000 0.000 0.274 408 K C -3.348 173.296 176.600 0.074 0.000 1.009 408 K CA -2.122 54.206 56.287 0.069 0.000 0.888 408 K CB -0.032 32.526 32.500 0.095 0.000 1.078 408 K HN 0.085 nan 8.250 nan 0.000 0.459 409 P HA 0.059 nan 4.420 nan 0.000 0.267 409 P C -0.886 176.475 177.300 0.102 0.000 1.209 409 P CA -0.321 62.821 63.100 0.070 0.000 0.763 409 P CB 0.665 32.394 31.700 0.049 0.000 0.816 410 V N 4.312 124.292 119.914 0.110 0.000 2.378 410 V HA 0.268 4.388 4.120 0.000 0.000 0.288 410 V C -0.297 175.892 176.094 0.158 0.000 1.016 410 V CA -0.417 61.962 62.300 0.131 0.000 0.840 410 V CB 0.948 32.825 31.823 0.089 0.000 0.994 410 V HN 0.562 nan 8.190 nan 0.000 0.431 411 H N 2.679 121.785 119.070 0.059 0.000 2.466 411 H HA 0.692 5.248 4.556 0.000 0.000 0.338 411 H C -0.333 175.023 175.328 0.047 0.000 1.091 411 H CA -0.010 56.063 56.048 0.042 0.000 1.207 411 H CB 1.755 31.535 29.762 0.031 0.000 1.466 411 H HN 0.634 nan 8.280 nan 0.000 0.493 412 T N 4.258 118.510 114.554 -0.504 0.000 2.856 412 T HA 0.448 4.798 4.350 0.000 0.000 0.283 412 T C -0.726 173.700 174.700 -0.457 0.000 1.008 412 T CA -0.657 61.242 62.100 -0.334 0.000 0.997 412 T CB 1.244 70.016 68.868 -0.160 0.000 0.992 412 T HN 0.654 nan 8.240 nan 0.000 0.454 413 T N 2.817 117.241 114.554 -0.216 0.000 2.848 413 T HA 0.557 4.907 4.350 0.000 0.000 0.285 413 T C -0.372 174.298 174.700 -0.050 0.000 0.995 413 T CA -0.517 61.505 62.100 -0.130 0.000 0.970 413 T CB 0.831 69.676 68.868 -0.039 0.000 0.976 413 T HN 0.422 nan 8.240 nan 0.000 0.441 414 I N 3.949 124.480 120.570 -0.066 0.000 2.328 414 I HA 0.387 4.557 4.170 0.000 0.000 0.287 414 I C -0.476 175.651 176.117 0.016 0.000 1.012 414 I CA -0.606 60.662 61.300 -0.054 0.000 1.195 414 I CB 0.832 38.683 38.000 -0.249 0.000 1.350 414 I HN 0.321 nan 8.210 nan 0.000 0.464 415 L N 5.883 127.166 121.223 0.100 0.000 2.331 415 L HA 0.407 4.747 4.340 0.000 0.000 0.275 415 L C 0.679 177.628 176.870 0.132 0.000 1.022 415 L CA -0.806 54.088 54.840 0.091 0.000 0.812 415 L CB 1.139 43.247 42.059 0.081 0.000 1.257 415 L HN 0.633 nan 8.230 nan 0.000 0.435 416 N N 1.006 119.769 118.700 0.105 0.000 2.714 416 N HA -0.131 4.609 4.740 0.000 0.000 0.252 416 N C -2.477 173.185 175.510 0.254 0.000 1.014 416 N CA -0.008 53.133 53.050 0.152 0.000 0.735 416 N CB -0.901 37.684 38.487 0.164 0.000 0.924 416 N HN 0.283 nan 8.380 nan 0.000 0.540 417 P HA 0.091 nan 4.420 nan 0.000 0.267 417 P C -0.732 176.621 177.300 0.088 0.000 1.200 417 P CA 0.722 63.923 63.100 0.168 0.000 0.772 417 P CB 0.405 32.123 31.700 0.030 0.000 0.855 418 H N 1.965 121.060 119.070 0.042 0.000 3.018 418 H HA 0.335 4.891 4.556 0.000 0.000 0.334 418 H C -0.632 174.645 175.328 -0.084 0.000 0.983 418 H CA -0.485 55.533 56.048 -0.051 0.000 1.363 418 H CB 1.166 30.897 29.762 -0.051 0.000 1.668 418 H HN 0.219 nan 8.280 nan 0.000 0.513 419 I N 3.315 123.830 120.570 -0.090 0.000 2.525 419 I HA 0.175 4.345 4.170 0.000 0.000 0.301 419 I C 0.186 176.177 176.117 -0.211 0.000 0.992 419 I CA -0.362 60.894 61.300 -0.074 0.000 1.162 419 I CB 1.149 39.108 38.000 -0.067 0.000 1.332 419 I HN 0.484 nan 8.210 nan 0.000 0.458 420 H N 6.275 125.393 119.070 0.081 0.000 2.646 420 H HA 0.482 5.038 4.556 0.000 0.000 0.328 420 H C -0.940 174.433 175.328 0.074 0.000 0.998 420 H CA -0.557 55.539 56.048 0.079 0.000 1.225 420 H CB 1.569 31.386 29.762 0.092 0.000 1.457 420 H HN 0.327 nan 8.280 nan 0.000 0.505 421 L N 4.377 125.696 121.223 0.160 0.000 2.312 421 L HA 0.418 4.758 4.340 0.000 0.000 0.281 421 L C 0.216 177.178 176.870 0.154 0.000 1.070 421 L CA -0.332 54.589 54.840 0.133 0.000 0.805 421 L CB 0.812 42.925 42.059 0.090 0.000 1.174 421 L HN 0.472 nan 8.230 nan 0.000 0.434 422 M N 3.287 122.988 119.600 0.169 0.000 1.956 422 M HA 0.479 4.959 4.480 0.000 0.000 0.256 422 M C 0.116 176.512 176.300 0.160 0.000 0.869 422 M CA -0.339 55.053 55.300 0.153 0.000 0.886 422 M CB 1.696 34.389 32.600 0.156 0.000 1.739 422 M HN 0.783 nan 8.290 nan 0.000 0.381 423 G N 0.956 109.833 108.800 0.129 0.000 2.796 423 G HA2 -0.169 3.791 3.960 0.000 0.000 0.571 423 G HA3 -0.169 3.791 3.960 0.000 0.000 0.571 423 G C -0.320 174.662 174.900 0.137 0.000 1.370 423 G CA -0.464 44.705 45.100 0.116 0.000 0.856 423 G HN 0.677 nan 8.290 nan 0.000 0.538 424 D N 0.389 120.848 120.400 0.098 0.000 2.349 424 D HA 0.058 4.698 4.640 0.000 0.000 0.215 424 D C 1.514 177.849 176.300 0.058 0.000 1.016 424 D CA 0.986 55.042 54.000 0.092 0.000 0.870 424 D CB 0.340 41.157 40.800 0.028 0.000 0.917 424 D HN 0.493 nan 8.370 nan 0.000 0.524 425 E N -0.031 120.191 120.200 0.036 0.000 2.583 425 E HA 0.080 4.430 4.350 0.000 0.000 0.213 425 E C 0.176 176.855 176.600 0.133 0.000 0.989 425 E CA -0.007 56.298 56.400 -0.157 0.000 0.991 425 E CB 1.057 30.603 29.700 -0.257 0.000 1.040 425 E HN -0.049 nan 8.360 nan 0.000 0.481 426 S N 0.487 116.434 115.700 0.412 0.000 2.614 426 S HA 0.746 5.216 4.470 0.000 0.000 0.288 426 S C -1.083 173.775 174.600 0.429 0.000 1.137 426 S CA -0.347 58.160 58.200 0.511 0.000 0.992 426 S CB 1.415 64.840 63.200 0.374 0.000 1.026 426 S HN 0.116 nan 8.310 nan 0.000 0.486 427 A N 2.418 125.475 122.820 0.395 0.000 2.515 427 A HA 0.877 5.197 4.320 0.000 0.000 0.296 427 A C -0.925 176.825 177.584 0.277 0.000 1.094 427 A CA -0.743 51.411 52.037 0.195 0.000 0.718 427 A CB 1.483 20.390 19.000 -0.154 0.000 1.307 427 A HN 1.366 nan 8.150 nan 0.000 0.408 428 C N 1.868 121.320 119.300 0.253 0.000 2.481 428 C HA 0.787 5.247 4.460 0.000 0.000 0.324 428 C C -1.033 174.132 174.990 0.291 0.000 1.170 428 C CA -0.436 58.752 59.018 0.284 0.000 1.361 428 C CB -0.503 27.388 27.740 0.252 0.000 1.977 428 C HN 0.874 nan 8.230 nan 0.000 0.459 429 I N 5.575 126.331 120.570 0.311 0.000 2.509 429 I HA 0.769 4.939 4.170 0.000 0.000 0.293 429 I C -0.278 176.013 176.117 0.291 0.000 1.020 429 I CA -0.118 61.366 61.300 0.306 0.000 1.088 429 I CB 1.771 39.978 38.000 0.346 0.000 1.267 429 I HN 0.891 nan 8.210 nan 0.000 0.430 430 A N 7.010 129.988 122.820 0.264 0.000 2.356 430 A HA 0.812 5.132 4.320 0.000 0.000 0.310 430 A C -1.620 176.074 177.584 0.182 0.000 1.075 430 A CA -0.332 51.771 52.037 0.109 0.000 0.746 430 A CB 0.996 20.043 19.000 0.078 0.000 1.221 430 A HN 0.773 nan 8.150 nan 0.000 0.443 431 Y N 0.455 120.796 120.300 0.067 0.000 2.689 431 Y HA 0.736 5.286 4.550 0.000 0.000 0.333 431 Y C -1.100 174.821 175.900 0.035 0.000 1.208 431 Y CA -1.779 56.357 58.100 0.061 0.000 1.055 431 Y CB 0.799 39.293 38.460 0.056 0.000 1.304 431 Y HN 0.402 nan 8.280 nan 0.000 0.455 432 I N 2.797 123.479 120.570 0.187 0.000 2.365 432 I HA 0.393 4.563 4.170 0.000 0.000 0.291 432 I C -0.088 176.170 176.117 0.234 0.000 1.004 432 I CA -0.404 60.959 61.300 0.106 0.000 1.311 432 I CB 1.360 39.410 38.000 0.083 0.000 1.401 432 I HN 0.743 nan 8.210 nan 0.000 0.491 433 R N 7.243 127.844 120.500 0.168 0.000 2.246 433 R HA 0.590 4.930 4.340 0.000 0.000 0.332 433 R C -1.179 175.181 176.300 0.100 0.000 0.974 433 R CA -0.455 55.765 56.100 0.200 0.000 0.837 433 R CB 0.840 31.273 30.300 0.221 0.000 1.145 433 R HN 0.568 nan 8.270 nan 0.000 0.467 434 I N 3.841 124.456 120.570 0.076 0.000 2.354 434 I HA 0.262 4.432 4.170 0.000 0.000 0.292 434 I C -0.319 175.829 176.117 0.051 0.000 0.989 434 I CA -0.646 60.691 61.300 0.062 0.000 1.188 434 I CB 2.258 40.291 38.000 0.055 0.000 1.342 434 I HN 0.564 nan 8.210 nan 0.000 0.457 435 T N 5.681 120.289 114.554 0.089 0.000 2.792 435 T HA 0.360 4.710 4.350 0.000 0.000 0.280 435 T C -0.494 174.329 174.700 0.206 0.000 0.990 435 T CA -0.675 61.499 62.100 0.122 0.000 0.960 435 T CB 1.383 70.324 68.868 0.121 0.000 0.939 435 T HN 0.467 nan 8.240 nan 0.000 0.439 436 Q N 2.665 122.572 119.800 0.179 0.000 2.347 436 Q HA 0.558 4.898 4.340 0.000 0.000 0.262 436 Q C -1.116 174.994 176.000 0.184 0.000 0.980 436 Q CA -0.838 55.042 55.803 0.128 0.000 0.867 436 Q CB 1.345 30.154 28.738 0.118 0.000 1.242 436 Q HN 0.824 nan 8.270 nan 0.000 0.453 437 Y N -0.109 120.213 120.300 0.037 0.000 2.638 437 Y HA 0.655 5.205 4.550 0.000 0.000 0.339 437 Y C -0.971 174.943 175.900 0.024 0.000 1.084 437 Y CA -1.240 56.878 58.100 0.030 0.000 1.068 437 Y CB 1.028 39.499 38.460 0.019 0.000 1.294 437 Y HN 0.354 nan 8.280 nan 0.000 0.480 438 L N 0.093 121.385 121.223 0.114 0.000 2.617 438 L HA 0.373 4.713 4.340 0.000 0.000 0.193 438 L C -0.255 176.688 176.870 0.122 0.000 1.655 438 L CA -0.340 54.516 54.840 0.025 0.000 3.079 438 L CB -0.186 41.900 42.059 0.044 0.000 2.896 438 L HN 0.878 nan 8.230 nan 0.000 0.876 439 D N -0.833 119.632 120.400 0.110 0.000 3.824 439 D HA -0.247 4.393 4.640 0.000 0.000 0.275 439 D C 0.348 176.708 176.300 0.100 0.000 2.108 439 D CA 1.428 55.496 54.000 0.115 0.000 1.125 439 D CB -0.499 40.394 40.800 0.155 0.000 0.951 439 D HN 1.006 nan 8.370 nan 0.000 1.140 440 A N -0.572 122.309 122.820 0.102 0.000 2.791 440 A HA 0.238 4.558 4.320 0.000 0.000 0.292 440 A C 1.482 179.092 177.584 0.043 0.000 1.487 440 A CA 1.919 54.004 52.037 0.081 0.000 0.760 440 A CB -1.964 17.101 19.000 0.108 0.000 1.031 440 A HN 2.346 nan 8.150 nan 0.000 0.503 441 G N -2.405 106.418 108.800 0.038 0.000 2.131 441 G HA2 0.372 4.332 3.960 0.000 0.000 0.201 441 G HA3 0.372 4.332 3.960 0.000 0.000 0.201 441 G C 1.067 175.977 174.900 0.017 0.000 1.000 441 G CA 0.777 45.890 45.100 0.023 0.000 0.680 441 G HN 2.831 nan 8.290 nan 0.000 0.514 442 G N -0.980 107.834 108.800 0.024 0.000 2.203 442 G HA2 -0.279 3.681 3.960 0.000 0.000 0.263 442 G HA3 -0.279 3.681 3.960 0.000 0.000 0.263 442 G C 0.424 175.322 174.900 -0.003 0.000 1.012 442 G CA 0.741 45.851 45.100 0.017 0.000 0.749 442 G HN 1.393 nan 8.290 nan 0.000 0.512 443 I N 0.701 121.262 120.570 -0.014 0.000 2.440 443 I HA 0.297 4.467 4.170 0.000 0.000 0.294 443 I C -2.070 173.990 176.117 -0.095 0.000 0.995 443 I CA -2.562 58.713 61.300 -0.041 0.000 1.306 443 I CB 1.708 39.687 38.000 -0.035 0.000 1.407 443 I HN -0.168 nan 8.210 nan 0.000 0.501 444 P HA 0.293 nan 4.420 nan 0.000 0.276 444 P C -1.012 176.146 177.300 -0.237 0.000 1.253 444 P CA -0.136 62.867 63.100 -0.163 0.000 0.766 444 P CB 0.555 32.196 31.700 -0.098 0.000 0.845 445 R N 1.688 121.911 120.500 -0.461 0.000 2.837 445 R HA 0.699 5.039 4.340 0.000 0.000 0.271 445 R C -0.716 175.283 176.300 -0.502 0.000 0.993 445 R CA -0.710 55.100 56.100 -0.483 0.000 0.931 445 R CB 2.121 32.102 30.300 -0.532 0.000 1.206 445 R HN 0.250 nan 8.270 nan 0.000 0.474 446 T N 0.769 115.211 114.554 -0.187 0.000 2.848 446 T HA 0.614 4.964 4.350 0.000 0.000 0.285 446 T C -1.018 173.759 174.700 0.127 0.000 0.995 446 T CA -0.648 61.447 62.100 -0.009 0.000 0.970 446 T CB 1.807 70.677 68.868 0.003 0.000 0.976 446 T HN 0.655 nan 8.240 nan 0.000 0.441 447 A N 2.816 125.770 122.820 0.223 0.000 2.350 447 A HA 0.801 5.121 4.320 0.000 0.000 0.324 447 A C -0.596 177.051 177.584 0.104 0.000 1.118 447 A CA -0.743 51.402 52.037 0.181 0.000 0.783 447 A CB 1.561 20.685 19.000 0.207 0.000 1.236 447 A HN 0.729 nan 8.150 nan 0.000 0.457 448 Q N 0.668 120.510 119.800 0.070 0.000 2.377 448 Q HA 0.704 5.044 4.340 0.000 0.000 0.271 448 Q C -0.954 175.064 176.000 0.031 0.000 1.077 448 Q CA -0.484 55.349 55.803 0.049 0.000 0.820 448 Q CB 1.832 30.593 28.738 0.039 0.000 1.347 448 Q HN 1.079 nan 8.270 nan 0.000 0.444 449 S N 1.579 117.292 115.700 0.022 0.000 2.535 449 S HA 0.465 4.935 4.470 0.000 0.000 0.272 449 S C -1.504 173.076 174.600 -0.035 0.000 1.149 449 S CA -1.028 57.172 58.200 0.000 0.000 0.888 449 S CB 1.622 64.826 63.200 0.007 0.000 1.110 449 S HN 0.579 nan 8.310 nan 0.000 0.463 450 E N 1.495 121.656 120.200 -0.065 0.000 2.200 450 E HA 0.532 4.882 4.350 0.000 0.000 0.283 450 E C -0.531 175.956 176.600 -0.189 0.000 1.015 450 E CA -0.351 55.971 56.400 -0.130 0.000 0.819 450 E CB 0.957 30.585 29.700 -0.120 0.000 1.081 450 E HN 0.635 nan 8.360 nan 0.000 0.397 451 E N 1.497 121.475 120.200 -0.369 0.000 2.266 451 E HA 0.513 4.863 4.350 0.000 0.000 0.268 451 E C -0.851 175.500 176.600 -0.415 0.000 0.879 451 E CA -0.908 55.256 56.400 -0.394 0.000 0.762 451 E CB 2.257 31.651 29.700 -0.510 0.000 1.199 451 E HN 0.256 nan 8.360 nan 0.000 0.422 452 T N 2.398 116.856 114.554 -0.161 0.000 2.841 452 T HA 0.420 4.770 4.350 0.000 0.000 0.285 452 T C -0.633 174.073 174.700 0.010 0.000 0.991 452 T CA -0.864 61.203 62.100 -0.055 0.000 0.966 452 T CB 0.828 69.699 68.868 0.004 0.000 0.962 452 T HN 0.146 nan 8.240 nan 0.000 0.438 453 R N 2.363 122.887 120.500 0.039 0.000 2.480 453 R HA 0.578 4.918 4.340 0.000 0.000 0.306 453 R C -1.238 175.007 176.300 -0.092 0.000 0.958 453 R CA -0.697 55.358 56.100 -0.077 0.000 0.861 453 R CB 2.033 32.267 30.300 -0.109 0.000 1.171 453 R HN 0.385 nan 8.270 nan 0.000 0.445 454 V N 3.675 123.509 119.914 -0.133 0.000 2.347 454 V HA 0.351 4.471 4.120 0.000 0.000 0.280 454 V C -0.645 175.420 176.094 -0.048 0.000 1.021 454 V CA -0.782 61.530 62.300 0.020 0.000 0.847 454 V CB 0.895 32.804 31.823 0.143 0.000 0.990 454 V HN 0.594 nan 8.190 nan 0.000 0.444 455 W N 3.586 124.996 121.300 0.183 0.000 2.469 455 W HA 0.562 5.222 4.660 0.000 0.000 0.320 455 W C 0.193 177.014 176.519 0.503 0.000 1.086 455 W CA -0.345 57.163 57.345 0.272 0.000 1.211 455 W CB 0.811 30.309 29.460 0.064 0.000 1.298 455 W HN 0.526 nan 8.180 nan 0.000 0.525 456 H N 2.810 122.299 119.070 0.698 0.000 2.689 456 H HA 0.372 4.928 4.556 0.000 0.000 0.346 456 H C -0.730 174.772 175.328 0.290 0.000 1.037 456 H CA -1.218 55.107 56.048 0.462 0.000 1.234 456 H CB 1.365 31.270 29.762 0.238 0.000 1.572 456 H HN 0.353 nan 8.280 nan 0.000 0.524 457 R N 3.731 123.891 120.500 -0.567 0.000 2.296 457 R HA 0.154 4.494 4.340 0.000 0.000 0.323 457 R C -0.648 175.276 176.300 -0.627 0.000 1.067 457 R CA -0.229 55.336 56.100 -0.891 0.000 0.946 457 R CB 0.086 29.607 30.300 -1.298 0.000 0.991 457 R HN 0.602 nan 8.270 nan 0.000 0.448 458 R N 3.773 124.068 120.500 -0.342 0.000 2.476 458 R HA 0.173 4.513 4.340 0.000 0.000 0.305 458 R C -0.943 175.267 176.300 -0.149 0.000 0.965 458 R CA -0.376 55.616 56.100 -0.181 0.000 0.867 458 R CB 0.882 31.168 30.300 -0.023 0.000 1.176 458 R HN 0.783 nan 8.270 nan 0.000 0.447 459 D N 3.883 124.202 120.400 -0.134 0.000 2.686 459 D HA -0.225 4.415 4.640 0.000 0.000 0.235 459 D C 0.781 177.007 176.300 -0.124 0.000 1.160 459 D CA 1.837 55.775 54.000 -0.105 0.000 0.645 459 D CB -0.855 39.908 40.800 -0.060 0.000 1.039 459 D HN 1.080 nan 8.370 nan 0.000 0.423 460 G N -0.104 108.583 108.800 -0.188 0.000 2.527 460 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 460 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 460 G C 0.272 175.029 174.900 -0.239 0.000 1.177 460 G CA 0.561 45.547 45.100 -0.190 0.000 0.695 460 G HN 0.714 nan 8.290 nan 0.000 0.517 461 K N -0.135 120.157 120.400 -0.182 0.000 2.123 461 K HA 0.583 4.903 4.320 0.000 0.000 0.259 461 K C -0.574 175.946 176.600 -0.133 0.000 0.960 461 K CA -1.119 55.091 56.287 -0.128 0.000 0.872 461 K CB 1.432 33.925 32.500 -0.011 0.000 1.079 461 K HN 0.221 nan 8.250 nan 0.000 0.440 462 W N 1.830 123.127 121.300 -0.005 0.000 2.238 462 W HA 0.163 4.823 4.660 0.000 0.000 0.321 462 W C 0.104 176.804 176.519 0.302 0.000 1.293 462 W CA -0.075 57.320 57.345 0.084 0.000 1.204 462 W CB 0.955 30.326 29.460 -0.148 0.000 1.167 462 W HN 0.412 nan 8.180 nan 0.000 0.553 463 Q N 2.911 123.125 119.800 0.690 0.000 2.372 463 Q HA 0.447 4.787 4.340 0.000 0.000 0.273 463 Q C -0.699 175.517 176.000 0.360 0.000 1.078 463 Q CA -1.156 54.932 55.803 0.476 0.000 0.806 463 Q CB 2.694 31.574 28.738 0.236 0.000 1.332 463 Q HN 0.377 nan 8.270 nan 0.000 0.435 464 I N 1.856 122.392 120.570 -0.057 0.000 2.471 464 I HA -0.011 4.159 4.170 0.000 0.000 0.286 464 I C 0.822 176.893 176.117 -0.077 0.000 1.079 464 I CA 0.104 61.195 61.300 -0.348 0.000 1.398 464 I CB 1.226 38.883 38.000 -0.572 0.000 1.403 464 I HN 0.481 nan 8.210 nan 0.000 0.530 465 V N 6.090 125.998 119.914 -0.010 0.000 3.431 465 V HA 0.095 4.215 4.120 0.000 0.000 0.253 465 V C -0.286 175.863 176.094 0.093 0.000 1.184 465 V CA 0.680 63.011 62.300 0.052 0.000 1.104 465 V CB -0.061 31.806 31.823 0.075 0.000 0.799 465 V HN 0.880 nan 8.190 nan 0.000 0.462 466 H N -0.325 118.722 119.070 -0.039 0.000 3.094 466 H HA 0.485 5.041 4.556 0.000 0.000 0.335 466 H C -1.447 173.922 175.328 0.068 0.000 1.254 466 H CA -1.027 54.996 56.048 -0.041 0.000 1.240 466 H CB 1.520 31.241 29.762 -0.068 0.000 1.936 466 H HN 0.120 nan 8.280 nan 0.000 0.536 467 F N 2.042 121.493 119.950 -0.832 0.000 2.631 467 F HA 0.545 5.072 4.527 0.000 0.000 0.308 467 F C -1.824 173.671 175.800 -0.507 0.000 1.097 467 F CA -0.759 56.896 58.000 -0.575 0.000 0.952 467 F CB 1.653 40.489 39.000 -0.273 0.000 1.307 467 F HN 0.707 nan 8.300 nan 0.000 0.450 468 H N 2.778 121.798 119.070 -0.083 0.000 2.823 468 H HA 0.508 5.064 4.556 0.000 0.000 0.332 468 H C -1.320 174.085 175.328 0.129 0.000 0.980 468 H CA -0.925 55.137 56.048 0.024 0.000 1.286 468 H CB 1.126 30.945 29.762 0.095 0.000 1.541 468 H HN 0.806 nan 8.280 nan 0.000 0.521 469 R N 3.794 124.569 120.500 0.460 0.000 2.494 469 R HA 0.403 4.743 4.340 0.000 0.000 0.305 469 R C -1.241 175.187 176.300 0.213 0.000 0.959 469 R CA -0.550 55.709 56.100 0.265 0.000 0.864 469 R CB 2.055 32.517 30.300 0.271 0.000 1.159 469 R HN 0.541 nan 8.270 nan 0.000 0.446 470 S N 0.814 116.558 115.700 0.072 0.000 2.513 470 S HA 0.819 5.289 4.470 0.000 0.000 0.299 470 S C -0.155 174.453 174.600 0.014 0.000 1.087 470 S CA 0.304 58.524 58.200 0.034 0.000 1.012 470 S CB 1.903 65.081 63.200 -0.037 0.000 1.044 470 S HN 0.977 nan 8.310 nan 0.000 0.485 471 G N 2.036 110.846 108.800 0.017 0.000 2.456 471 G HA2 0.216 4.176 3.960 0.000 0.000 0.204 471 G HA3 0.216 4.176 3.960 0.000 0.000 0.204 471 G C 0.345 175.253 174.900 0.015 0.000 1.193 471 G CA 0.204 45.312 45.100 0.013 0.000 1.220 471 G HN 1.145 nan 8.290 nan 0.000 0.565 472 A N -0.201 122.626 122.820 0.011 0.000 1.989 472 A HA 0.746 5.066 4.320 0.000 0.000 0.201 472 A C -1.357 176.208 177.584 -0.031 0.000 1.720 472 A CA 1.344 53.380 52.037 -0.002 0.000 0.956 472 A CB -0.994 18.013 19.000 0.011 0.000 1.094 472 A HN 0.768 nan 8.150 nan 0.000 0.561 473 P HA -0.140 nan 4.420 nan 0.000 0.272 473 P C 0.849 178.090 177.300 -0.097 0.000 1.161 473 P CA 1.238 64.301 63.100 -0.063 0.000 0.756 473 P CB 0.434 32.119 31.700 -0.025 0.000 0.761 474 S N 1.006 116.622 115.700 -0.140 0.000 2.371 474 S HA 0.290 4.760 4.470 0.000 0.000 0.219 474 S C 0.612 175.095 174.600 -0.194 0.000 1.040 474 S CA 1.340 59.433 58.200 -0.179 0.000 0.958 474 S CB -0.463 62.617 63.200 -0.200 0.000 0.860 474 S HN 0.549 nan 8.310 nan 0.000 0.487 475 V N 0.000 119.802 119.914 -0.186 0.000 2.409 475 V HA 0.000 4.120 4.120 0.000 0.000 0.244 475 V CA 0.000 nan 62.300 nan 0.000 1.235 475 V CB 0.000 nan 31.823 nan 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556