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_I DATA FIRST_RESID 341 DATA SEQUENCE EDTKVRKQEI IKVTEQLIEA ISNGDFESYT KMCDPGMTAF EPEALGNLVE DATA SEQUENCE GLDFHRFYFE NLWSRNSKPV HTTILNPHIH LMGDESACIA YIRITQYLDA DATA SEQUENCE GGIPRTAQSE ETRVWHRRDG KWQIVHFHRS GAPSV 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 341 E HA 0.000 nan 4.350 nan 0.000 0.291 341 E C 0.000 176.598 176.600 -0.004 0.000 1.382 341 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 341 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 342 D N -0.318 120.082 120.400 -0.001 0.000 2.399 342 D HA -0.040 4.600 4.640 0.000 0.000 0.269 342 D C 1.665 177.966 176.300 0.002 0.000 1.105 342 D CA 1.224 55.226 54.000 0.003 0.000 0.844 342 D CB -0.061 40.745 40.800 0.010 0.000 1.372 342 D HN 0.216 nan 8.370 nan 0.000 0.517 343 T N -0.710 113.845 114.554 0.002 0.000 2.915 343 T HA -0.117 4.233 4.350 0.000 0.000 0.269 343 T C 1.930 176.618 174.700 -0.019 0.000 1.071 343 T CA 1.388 63.488 62.100 -0.001 0.000 1.132 343 T CB -0.079 68.790 68.868 0.002 0.000 0.878 343 T HN -0.027 nan 8.240 nan 0.000 0.479 344 K N 1.673 122.059 120.400 -0.022 0.000 2.025 344 K HA -0.011 4.309 4.320 0.000 0.000 0.207 344 K C 2.334 178.910 176.600 -0.040 0.000 1.049 344 K CA 1.725 57.992 56.287 -0.034 0.000 0.933 344 K CB -0.837 31.646 32.500 -0.029 0.000 0.714 344 K HN 0.461 nan 8.250 nan 0.000 0.438 345 V N -1.657 118.239 119.914 -0.029 0.000 2.719 345 V HA -0.001 4.119 4.120 0.000 0.000 0.252 345 V C 2.040 178.112 176.094 -0.036 0.000 1.065 345 V CA 1.104 63.386 62.300 -0.031 0.000 1.086 345 V CB -0.509 31.304 31.823 -0.017 0.000 0.700 345 V HN 0.158 nan 8.190 nan 0.000 0.467 346 R N 0.691 121.177 120.500 -0.023 0.000 2.075 346 R HA -0.030 4.310 4.340 0.000 0.000 0.232 346 R C 2.495 178.739 176.300 -0.094 0.000 1.126 346 R CA 1.753 57.841 56.100 -0.020 0.000 0.963 346 R CB -0.339 29.972 30.300 0.019 0.000 0.858 346 R HN 0.518 nan 8.270 nan 0.000 0.435 347 K N 0.177 120.523 120.400 -0.091 0.000 2.097 347 K HA -0.192 4.128 4.320 0.000 0.000 0.205 347 K C 2.146 178.654 176.600 -0.153 0.000 1.050 347 K CA 1.179 57.390 56.287 -0.127 0.000 0.938 347 K CB -0.016 32.426 32.500 -0.098 0.000 0.718 347 K HN -0.015 nan 8.250 nan 0.000 0.442 348 Q N 1.702 121.430 119.800 -0.121 0.000 2.167 348 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 348 Q C 1.772 177.677 176.000 -0.159 0.000 0.970 348 Q CA 1.744 57.474 55.803 -0.122 0.000 0.855 348 Q CB -0.015 28.672 28.738 -0.085 0.000 0.911 348 Q HN 0.274 nan 8.270 nan 0.000 0.438 349 E N -0.279 119.822 120.200 -0.165 0.000 2.038 349 E HA -0.180 4.170 4.350 0.000 0.000 0.195 349 E C 1.507 177.864 176.600 -0.404 0.000 1.000 349 E CA 1.587 57.867 56.400 -0.200 0.000 0.803 349 E CB -0.440 29.193 29.700 -0.112 0.000 0.750 349 E HN 0.412 nan 8.360 nan 0.000 0.448 350 I N 0.777 121.037 120.570 -0.515 0.000 2.226 350 I HA -0.193 3.977 4.170 0.000 0.000 0.245 350 I C 2.272 178.089 176.117 -0.500 0.000 1.100 350 I CA 1.051 61.907 61.300 -0.740 0.000 1.374 350 I CB -0.415 37.218 38.000 -0.613 0.000 1.057 350 I HN 0.282 nan 8.210 nan 0.000 0.413 351 I N -0.020 120.368 120.570 -0.303 0.000 2.361 351 I HA -0.325 3.845 4.170 0.000 0.000 0.251 351 I C 2.478 178.466 176.117 -0.215 0.000 1.133 351 I CA 1.225 62.393 61.300 -0.220 0.000 1.413 351 I CB -0.365 37.535 38.000 -0.166 0.000 1.073 351 I HN 0.241 nan 8.210 nan 0.000 0.424 352 K N 1.066 121.331 120.400 -0.224 0.000 2.057 352 K HA -0.146 4.174 4.320 0.000 0.000 0.206 352 K C 2.078 178.566 176.600 -0.187 0.000 1.050 352 K CA 1.717 57.900 56.287 -0.173 0.000 0.935 352 K CB 0.006 32.422 32.500 -0.141 0.000 0.715 352 K HN 0.293 nan 8.250 nan 0.000 0.439 353 V N -1.308 118.410 119.914 -0.327 0.000 2.515 353 V HA -0.155 3.965 4.120 0.000 0.000 0.250 353 V C 1.873 177.884 176.094 -0.139 0.000 1.058 353 V CA 2.115 64.205 62.300 -0.350 0.000 1.064 353 V CB -1.092 30.232 31.823 -0.832 0.000 0.675 353 V HN 0.241 nan 8.190 nan 0.000 0.461 354 T N 0.280 114.764 114.554 -0.117 0.000 2.777 354 T HA -0.148 4.203 4.350 0.000 0.000 0.266 354 T C 1.832 176.556 174.700 0.041 0.000 1.040 354 T CA 2.010 64.211 62.100 0.168 0.000 1.141 354 T CB -0.284 68.636 68.868 0.087 0.000 0.868 354 T HN 0.650 nan 8.240 nan 0.000 0.444 355 E N 0.874 121.037 120.200 -0.062 0.000 2.077 355 E HA -0.147 4.203 4.350 0.000 0.000 0.193 355 E C 2.521 179.121 176.600 0.000 0.000 0.989 355 E CA 0.987 57.350 56.400 -0.062 0.000 0.800 355 E CB -0.064 29.586 29.700 -0.083 0.000 0.746 355 E HN 0.534 nan 8.360 nan 0.000 0.452 356 Q N 0.163 119.972 119.800 0.015 0.000 2.084 356 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 356 Q C 2.320 178.392 176.000 0.119 0.000 0.978 356 Q CA 1.050 56.885 55.803 0.054 0.000 0.844 356 Q CB -0.125 28.637 28.738 0.041 0.000 0.898 356 Q HN 0.213 nan 8.270 nan 0.000 0.426 357 L N 0.706 122.036 121.223 0.178 0.000 2.012 357 L HA -0.194 4.146 4.340 0.000 0.000 0.210 357 L C 2.016 179.007 176.870 0.202 0.000 1.073 357 L CA 1.641 56.632 54.840 0.250 0.000 0.748 357 L CB -0.283 41.971 42.059 0.324 0.000 0.891 357 L HN 0.215 nan 8.230 nan 0.000 0.431 358 I N -0.609 120.035 120.570 0.123 0.000 2.286 358 I HA -0.291 3.879 4.170 0.000 0.000 0.248 358 I C 2.385 178.532 176.117 0.050 0.000 1.115 358 I CA 1.448 62.786 61.300 0.063 0.000 1.392 358 I CB -0.415 37.593 38.000 0.013 0.000 1.065 358 I HN 0.401 nan 8.210 nan 0.000 0.418 359 E N 0.933 121.169 120.200 0.060 0.000 2.077 359 E HA -0.202 4.148 4.350 0.000 0.000 0.193 359 E C 2.384 179.040 176.600 0.093 0.000 0.989 359 E CA 1.262 57.696 56.400 0.056 0.000 0.800 359 E CB -0.172 29.558 29.700 0.050 0.000 0.746 359 E HN 0.513 nan 8.360 nan 0.000 0.452 360 A N 1.343 124.254 122.820 0.152 0.000 1.883 360 A HA -0.198 4.122 4.320 0.000 0.000 0.217 360 A C 2.192 179.930 177.584 0.256 0.000 1.186 360 A CA 1.218 53.394 52.037 0.232 0.000 0.624 360 A CB -0.667 18.520 19.000 0.311 0.000 0.822 360 A HN 0.138 nan 8.150 nan 0.000 0.444 361 I N -0.853 119.825 120.570 0.181 0.000 2.127 361 I HA -0.237 3.933 4.170 0.000 0.000 0.241 361 I C 2.797 178.786 176.117 -0.213 0.000 1.075 361 I CA 1.644 62.860 61.300 -0.140 0.000 1.334 361 I CB -0.351 37.531 38.000 -0.195 0.000 1.040 361 I HN 0.376 nan 8.210 nan 0.000 0.405 362 S N 0.793 116.446 115.700 -0.077 0.000 2.419 362 S HA -0.135 4.335 4.470 0.000 0.000 0.235 362 S C 1.513 176.111 174.600 -0.003 0.000 1.019 362 S CA 1.450 59.617 58.200 -0.055 0.000 0.982 362 S CB -0.285 62.904 63.200 -0.018 0.000 0.789 362 S HN 0.412 nan 8.310 nan 0.000 0.490 363 N N 0.486 119.216 118.700 0.050 0.000 2.270 363 N HA 0.187 4.927 4.740 0.000 0.000 0.198 363 N C 1.057 176.672 175.510 0.175 0.000 1.117 363 N CA 0.728 53.831 53.050 0.089 0.000 0.845 363 N CB 0.210 38.746 38.487 0.083 0.000 0.980 363 N HN 0.461 nan 8.380 nan 0.000 0.486 364 G N 1.483 110.412 108.800 0.216 0.000 2.225 364 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 364 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 364 G C -0.225 175.076 174.900 0.668 0.000 1.024 364 G CA 0.385 45.785 45.100 0.500 0.000 0.784 364 G HN 0.380 nan 8.290 nan 0.000 0.507 365 D N -0.485 120.217 120.400 0.502 0.000 2.517 365 D HA 0.328 4.968 4.640 0.000 0.000 0.220 365 D C 1.160 177.748 176.300 0.479 0.000 1.158 365 D CA -1.062 53.183 54.000 0.409 0.000 0.992 365 D CB -0.480 40.470 40.800 0.251 0.000 1.058 365 D HN 0.085 nan 8.370 nan 0.000 0.516 366 F N 2.513 122.645 119.950 0.303 0.000 2.216 366 F HA -0.128 4.399 4.527 0.000 0.000 0.300 366 F C 1.696 177.548 175.800 0.087 0.000 1.085 366 F CA 1.285 59.293 58.000 0.014 0.000 1.326 366 F CB 0.306 39.275 39.000 -0.051 0.000 1.027 366 F HN 0.275 nan 8.300 nan 0.000 0.497 367 E N -0.131 120.138 120.200 0.116 0.000 2.031 367 E HA -0.169 4.181 4.350 0.000 0.000 0.193 367 E C 2.453 179.033 176.600 -0.032 0.000 0.994 367 E CA 1.816 58.218 56.400 0.004 0.000 0.800 367 E CB -0.663 29.084 29.700 0.078 0.000 0.752 367 E HN 0.237 nan 8.360 nan 0.000 0.447 368 S N -0.201 115.534 115.700 0.059 0.000 2.382 368 S HA -0.186 4.284 4.470 0.000 0.000 0.228 368 S C 1.714 176.349 174.600 0.057 0.000 1.027 368 S CA 1.134 59.376 58.200 0.070 0.000 0.991 368 S CB -0.449 62.825 63.200 0.123 0.000 0.823 368 S HN 0.324 nan 8.310 nan 0.000 0.469 369 Y N 2.927 123.182 120.300 -0.075 0.000 2.070 369 Y HA -0.263 4.287 4.550 0.000 0.000 0.280 369 Y C 2.937 178.692 175.900 -0.241 0.000 1.148 369 Y CA 2.053 60.077 58.100 -0.127 0.000 1.125 369 Y CB -1.233 37.083 38.460 -0.239 0.000 0.975 369 Y HN 0.414 nan 8.280 nan 0.000 0.492 370 T N -1.604 112.669 114.554 -0.469 0.000 2.759 370 T HA -0.216 4.134 4.350 0.000 0.000 0.269 370 T C 2.003 176.546 174.700 -0.261 0.000 1.042 370 T CA 1.575 63.395 62.100 -0.467 0.000 1.140 370 T CB -0.391 68.178 68.868 -0.499 0.000 0.864 370 T HN 0.152 nan 8.240 nan 0.000 0.455 371 K N 0.865 121.163 120.400 -0.170 0.000 2.147 371 K HA 0.090 4.410 4.320 0.000 0.000 0.205 371 K C 2.061 178.632 176.600 -0.047 0.000 1.049 371 K CA 1.210 57.452 56.287 -0.075 0.000 0.936 371 K CB -0.316 32.166 32.500 -0.029 0.000 0.722 371 K HN 0.532 nan 8.250 nan 0.000 0.446 372 M N -0.651 118.900 119.600 -0.081 0.000 2.495 372 M HA 0.013 4.493 4.480 0.000 0.000 0.237 372 M C 0.243 176.500 176.300 -0.072 0.000 1.131 372 M CA -0.001 55.304 55.300 0.008 0.000 1.032 372 M CB 0.477 33.123 32.600 0.077 0.000 1.513 372 M HN -0.106 nan 8.290 nan 0.000 0.488 373 C N 1.051 120.218 119.300 -0.220 0.000 2.411 373 C HA 0.373 4.834 4.460 0.000 0.000 0.330 373 C C 0.320 175.257 174.990 -0.088 0.000 1.224 373 C CA -1.544 57.342 59.018 -0.219 0.000 1.770 373 C CB 1.191 28.697 27.740 -0.391 0.000 2.297 373 C HN 0.340 nan 8.230 nan 0.000 0.507 374 D N 2.325 122.709 120.400 -0.027 0.000 2.382 374 D HA 0.114 4.754 4.640 0.000 0.000 0.245 374 D C -1.526 174.776 176.300 0.003 0.000 1.120 374 D CA -1.153 52.856 54.000 0.014 0.000 0.890 374 D CB 1.442 42.269 40.800 0.045 0.000 1.201 374 D HN 0.213 nan 8.370 nan 0.000 0.433 375 P HA -0.037 nan 4.420 nan 0.000 0.217 375 P C 0.840 178.157 177.300 0.029 0.000 1.148 375 P CA 1.134 64.245 63.100 0.020 0.000 0.828 375 P CB 0.177 31.888 31.700 0.018 0.000 0.783 376 G N -1.342 107.468 108.800 0.017 0.000 3.518 376 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 0.242 175.146 174.900 0.007 0.000 1.199 376 G CA -0.357 44.747 45.100 0.007 0.000 0.899 376 G HN 0.199 nan 8.290 nan 0.000 0.533 377 M N 1.219 120.837 119.600 0.029 0.000 2.250 377 M HA 0.169 4.650 4.480 0.000 0.000 0.337 377 M C -0.501 175.820 176.300 0.035 0.000 1.161 377 M CA 0.834 56.159 55.300 0.042 0.000 1.088 377 M CB 0.624 33.264 32.600 0.066 0.000 1.639 377 M HN 0.012 nan 8.290 nan 0.000 0.447 378 T N 3.792 118.356 114.554 0.017 0.000 2.885 378 T HA 0.862 5.212 4.350 0.000 0.000 0.285 378 T C -1.348 173.275 174.700 -0.129 0.000 1.019 378 T CA -0.551 61.518 62.100 -0.051 0.000 1.010 378 T CB 1.507 70.316 68.868 -0.099 0.000 1.022 378 T HN 0.813 nan 8.240 nan 0.000 0.466 379 A N 2.479 125.085 122.820 -0.357 0.000 2.574 379 A HA 0.783 5.103 4.320 0.000 0.000 0.297 379 A C -1.822 175.393 177.584 -0.615 0.000 1.062 379 A CA -0.637 50.963 52.037 -0.729 0.000 0.686 379 A CB 1.132 19.529 19.000 -1.004 0.000 1.285 379 A HN 0.785 nan 8.150 nan 0.000 0.403 380 F N 1.144 120.763 119.950 -0.552 0.000 2.477 380 F HA 0.583 5.110 4.527 0.000 0.000 0.335 380 F C 0.349 175.988 175.800 -0.269 0.000 1.130 380 F CA -0.117 57.630 58.000 -0.423 0.000 0.948 380 F CB 1.965 40.538 39.000 -0.712 0.000 1.154 380 F HN 0.818 nan 8.300 nan 0.000 0.439 381 E N 3.767 124.020 120.200 0.089 0.000 2.388 381 E HA 0.324 4.674 4.350 0.000 0.000 0.280 381 E C -2.841 173.820 176.600 0.102 0.000 1.019 381 E CA -2.037 54.447 56.400 0.139 0.000 0.806 381 E CB 2.054 31.891 29.700 0.229 0.000 1.246 381 E HN 0.118 nan 8.360 nan 0.000 0.443 382 P HA -0.219 nan 4.420 nan 0.000 0.216 382 P C 0.440 177.791 177.300 0.085 0.000 1.154 382 P CA 1.618 64.758 63.100 0.066 0.000 0.865 382 P CB 0.151 31.883 31.700 0.052 0.000 0.789 383 E N -0.837 119.421 120.200 0.097 0.000 2.338 383 E HA -0.047 4.303 4.350 0.000 0.000 0.197 383 E C 1.738 178.536 176.600 0.329 0.000 1.007 383 E CA 1.065 57.566 56.400 0.169 0.000 0.849 383 E CB -0.686 28.993 29.700 -0.034 0.000 0.774 383 E HN 0.220 nan 8.360 nan 0.000 0.506 384 A N 0.376 123.308 122.820 0.187 0.000 2.307 384 A HA 0.183 4.503 4.320 0.000 0.000 0.218 384 A C 0.536 178.133 177.584 0.021 0.000 1.228 384 A CA -0.247 51.800 52.037 0.017 0.000 0.857 384 A CB -0.461 18.392 19.000 -0.244 0.000 0.897 384 A HN 0.262 nan 8.150 nan 0.000 0.495 385 L N -1.695 119.566 121.223 0.063 0.000 3.739 385 L HA -0.330 4.010 4.340 0.000 0.000 0.442 385 L C 1.292 178.166 176.870 0.007 0.000 1.241 385 L CA 0.442 55.305 54.840 0.038 0.000 0.819 385 L CB -2.257 39.830 42.059 0.047 0.000 1.679 385 L HN 0.891 nan 8.230 nan 0.000 0.889 386 G N -1.786 107.010 108.800 -0.007 0.000 2.179 386 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 386 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 386 G C 0.267 175.179 174.900 0.020 0.000 0.977 386 G CA 0.357 45.436 45.100 -0.036 0.000 0.641 386 G HN 0.518 nan 8.290 nan 0.000 0.533 387 N N -0.006 118.714 118.700 0.035 0.000 2.487 387 N HA 0.469 5.209 4.740 0.000 0.000 0.292 387 N C -0.242 175.303 175.510 0.058 0.000 1.108 387 N CA -0.547 52.524 53.050 0.035 0.000 0.956 387 N CB 1.913 40.362 38.487 -0.064 0.000 1.176 387 N HN 0.256 nan 8.380 nan 0.000 0.484 388 L N 2.391 123.613 121.223 -0.002 0.000 2.278 388 L HA 0.259 4.599 4.340 0.000 0.000 0.287 388 L C -0.659 176.012 176.870 -0.333 0.000 1.072 388 L CA -0.471 54.148 54.840 -0.368 0.000 0.819 388 L CB 0.563 42.315 42.059 -0.513 0.000 1.176 388 L HN 0.129 nan 8.230 nan 0.000 0.435 389 V N 5.229 124.906 119.914 -0.396 0.000 2.617 389 V HA 0.378 4.498 4.120 0.000 0.000 0.298 389 V C -0.022 175.935 176.094 -0.229 0.000 1.048 389 V CA -0.653 61.423 62.300 -0.374 0.000 0.964 389 V CB 1.882 33.320 31.823 -0.642 0.000 1.004 389 V HN 0.737 nan 8.190 nan 0.000 0.466 390 E N 1.493 121.611 120.200 -0.136 0.000 2.244 390 E HA 0.638 4.988 4.350 0.000 0.000 0.266 390 E C 0.184 176.811 176.600 0.045 0.000 0.914 390 E CA 0.018 56.390 56.400 -0.047 0.000 0.794 390 E CB 2.100 31.769 29.700 -0.053 0.000 1.210 390 E HN 1.068 nan 8.360 nan 0.000 0.414 391 G N 0.512 109.367 108.800 0.092 0.000 2.855 391 G HA2 -0.249 3.711 3.960 0.000 0.000 0.352 391 G HA3 -0.249 3.711 3.960 0.000 0.000 0.352 391 G C -0.007 175.074 174.900 0.302 0.000 1.415 391 G CA -0.461 44.730 45.100 0.152 0.000 0.871 391 G HN 0.374 nan 8.290 nan 0.000 0.543 392 L N -0.039 121.382 121.223 0.330 0.000 2.554 392 L HA 0.247 4.587 4.340 0.000 0.000 0.225 392 L C 2.222 179.407 176.870 0.525 0.000 1.104 392 L CA 1.420 56.585 54.840 0.542 0.000 0.866 392 L CB -0.065 42.228 42.059 0.390 0.000 1.047 392 L HN 0.741 nan 8.230 nan 0.000 0.468 393 D N 0.235 120.833 120.400 0.330 0.000 2.133 393 D HA -0.328 4.312 4.640 0.000 0.000 0.195 393 D C 2.078 178.484 176.300 0.176 0.000 0.997 393 D CA 1.514 55.647 54.000 0.223 0.000 0.840 393 D CB -0.063 40.827 40.800 0.150 0.000 0.947 393 D HN 0.290 nan 8.370 nan 0.000 0.452 394 F N -0.021 119.936 119.950 0.012 0.000 2.234 394 F HA -0.130 4.397 4.527 0.000 0.000 0.299 394 F C 2.119 177.935 175.800 0.028 0.000 1.087 394 F CA 1.391 59.347 58.000 -0.073 0.000 1.340 394 F CB -0.044 38.826 39.000 -0.217 0.000 1.031 394 F HN 0.158 nan 8.300 nan 0.000 0.500 395 H N -0.010 119.330 119.070 0.450 0.000 2.512 395 H HA 0.017 4.573 4.556 0.000 0.000 0.279 395 H C 1.905 177.386 175.328 0.255 0.000 0.999 395 H CA 1.158 57.506 56.048 0.499 0.000 1.283 395 H CB -0.402 29.738 29.762 0.631 0.000 1.421 395 H HN 0.277 nan 8.280 nan 0.000 0.554 396 R N 0.655 121.158 120.500 0.005 0.000 2.395 396 R HA -0.091 4.249 4.340 0.000 0.000 0.203 396 R C 1.388 177.485 176.300 -0.337 0.000 1.076 396 R CA 0.547 56.262 56.100 -0.642 0.000 1.059 396 R CB -0.937 28.801 30.300 -0.938 0.000 0.860 396 R HN 0.159 nan 8.270 nan 0.000 0.476 397 F N -0.469 119.266 119.950 -0.359 0.000 2.446 397 F HA 0.196 4.723 4.527 0.000 0.000 0.292 397 F C 0.763 176.209 175.800 -0.591 0.000 1.096 397 F CA 0.262 57.929 58.000 -0.556 0.000 1.438 397 F CB 0.185 38.703 39.000 -0.805 0.000 1.107 397 F HN -0.045 nan 8.300 nan 0.000 0.546 398 Y N -1.262 118.909 120.300 -0.215 0.000 2.365 398 Y HA -0.001 4.549 4.550 0.000 0.000 0.293 398 Y C 2.104 177.814 175.900 -0.317 0.000 1.119 398 Y CA 1.154 59.070 58.100 -0.307 0.000 1.203 398 Y CB -0.973 37.421 38.460 -0.110 0.000 1.026 398 Y HN 0.009 nan 8.280 nan 0.000 0.549 399 F N 0.474 120.283 119.950 -0.235 0.000 2.084 399 F HA -0.165 4.362 4.527 0.000 0.000 0.296 399 F C 2.508 177.870 175.800 -0.730 0.000 1.111 399 F CA 1.612 59.461 58.000 -0.251 0.000 1.224 399 F CB -0.374 38.595 39.000 -0.052 0.000 0.991 399 F HN 0.046 nan 8.300 nan 0.000 0.471 400 E N 1.060 120.908 120.200 -0.586 0.000 2.000 400 E HA -0.250 4.100 4.350 0.000 0.000 0.199 400 E C 0.522 176.365 176.600 -1.261 0.000 1.011 400 E CA 1.557 57.358 56.400 -0.999 0.000 0.836 400 E CB -0.344 29.009 29.700 -0.578 0.000 0.778 400 E HN 0.250 nan 8.360 nan 0.000 0.462 401 N N 0.768 118.892 118.700 -0.960 0.000 3.105 401 N HA 0.065 4.805 4.740 0.000 0.000 0.309 401 N C -0.851 174.245 175.510 -0.689 0.000 1.291 401 N CA 0.246 52.786 53.050 -0.850 0.000 1.153 401 N CB 0.449 38.323 38.487 -1.022 0.000 1.447 401 N HN 0.103 nan 8.380 nan 0.000 0.555 402 L N -0.002 120.821 121.223 -0.667 0.000 2.338 402 L HA 0.151 4.491 4.340 0.000 0.000 0.264 402 L C -1.128 175.697 176.870 -0.074 0.000 1.502 402 L CA -0.082 54.561 54.840 -0.329 0.000 0.751 402 L CB -0.498 41.391 42.059 -0.284 0.000 0.926 402 L HN 0.492 nan 8.230 nan 0.000 0.528 403 W N 0.804 122.055 121.300 -0.081 0.000 3.433 403 W HA 0.148 4.808 4.660 0.000 0.000 0.376 403 W C 1.059 177.556 176.519 -0.037 0.000 1.160 403 W CA -0.397 56.919 57.345 -0.048 0.000 1.832 403 W CB 0.677 30.114 29.460 -0.038 0.000 1.011 403 W HN 0.427 nan 8.180 nan 0.000 0.766 404 S N 0.483 116.310 115.700 0.211 0.000 2.602 404 S HA 0.105 4.575 4.470 0.000 0.000 0.246 404 S C 1.010 175.667 174.600 0.094 0.000 1.009 404 S CA -0.261 58.007 58.200 0.112 0.000 1.052 404 S CB -0.247 62.989 63.200 0.059 0.000 0.778 404 S HN 0.109 nan 8.310 nan 0.000 0.455 405 R N 2.107 122.686 120.500 0.132 0.000 4.739 405 R HA 0.264 4.604 4.340 0.000 0.000 0.203 405 R C 0.379 176.706 176.300 0.045 0.000 2.125 405 R CA 0.116 56.269 56.100 0.089 0.000 1.743 405 R CB -1.525 28.849 30.300 0.123 0.000 1.271 405 R HN 0.572 nan 8.270 nan 0.000 0.746 406 N N -2.196 116.529 118.700 0.042 0.000 2.425 406 N HA -0.142 4.598 4.740 0.000 0.000 0.317 406 N C 0.674 176.204 175.510 0.035 0.000 0.662 406 N CA 0.450 53.517 53.050 0.029 0.000 0.791 406 N CB -0.114 38.381 38.487 0.013 0.000 2.252 406 N HN 0.150 nan 8.380 nan 0.000 1.331 407 S N 0.983 116.706 115.700 0.038 0.000 2.584 407 S HA 0.028 4.498 4.470 0.000 0.000 0.240 407 S C 0.231 174.861 174.600 0.049 0.000 0.975 407 S CA 0.746 58.969 58.200 0.039 0.000 0.949 407 S CB -0.361 62.861 63.200 0.038 0.000 0.761 407 S HN 0.182 nan 8.310 nan 0.000 0.536 408 K N 1.966 122.398 120.400 0.054 0.000 2.592 408 K HA 0.348 4.668 4.320 0.000 0.000 0.212 408 K C -3.176 173.473 176.600 0.081 0.000 1.013 408 K CA -1.944 54.387 56.287 0.074 0.000 1.034 408 K CB 1.359 33.894 32.500 0.059 0.000 1.292 408 K HN 0.052 nan 8.250 nan 0.000 0.521 409 P HA -0.057 nan 4.420 nan 0.000 0.256 409 P C -0.816 176.549 177.300 0.109 0.000 1.189 409 P CA 0.086 63.231 63.100 0.076 0.000 0.808 409 P CB 0.459 32.193 31.700 0.057 0.000 0.793 410 V N 4.812 124.789 119.914 0.105 0.000 2.409 410 V HA 0.301 4.421 4.120 0.000 0.000 0.291 410 V C -0.253 175.933 176.094 0.154 0.000 1.020 410 V CA -0.425 61.950 62.300 0.125 0.000 0.848 410 V CB 1.235 33.106 31.823 0.080 0.000 0.990 410 V HN 0.506 nan 8.190 nan 0.000 0.430 411 H N 2.563 121.666 119.070 0.055 0.000 2.529 411 H HA 0.687 5.243 4.556 0.000 0.000 0.348 411 H C -0.442 174.913 175.328 0.044 0.000 1.079 411 H CA -0.073 55.998 56.048 0.037 0.000 1.198 411 H CB 1.846 31.624 29.762 0.027 0.000 1.521 411 H HN 0.626 nan 8.280 nan 0.000 0.514 412 T N 4.333 118.581 114.554 -0.510 0.000 2.856 412 T HA 0.457 4.808 4.350 0.000 0.000 0.283 412 T C -0.709 173.717 174.700 -0.457 0.000 1.008 412 T CA -0.635 61.261 62.100 -0.340 0.000 0.997 412 T CB 1.237 70.007 68.868 -0.163 0.000 0.992 412 T HN 0.655 nan 8.240 nan 0.000 0.454 413 T N 2.876 117.299 114.554 -0.218 0.000 2.848 413 T HA 0.555 4.905 4.350 0.000 0.000 0.285 413 T C -0.345 174.323 174.700 -0.054 0.000 0.995 413 T CA -0.517 61.504 62.100 -0.132 0.000 0.970 413 T CB 0.819 69.663 68.868 -0.041 0.000 0.976 413 T HN 0.423 nan 8.240 nan 0.000 0.441 414 I N 4.002 124.529 120.570 -0.071 0.000 2.328 414 I HA 0.377 4.547 4.170 0.000 0.000 0.287 414 I C -0.433 175.690 176.117 0.010 0.000 1.012 414 I CA -0.595 60.667 61.300 -0.063 0.000 1.195 414 I CB 0.795 38.642 38.000 -0.256 0.000 1.350 414 I HN 0.325 nan 8.210 nan 0.000 0.464 415 L N 5.807 127.086 121.223 0.094 0.000 2.331 415 L HA 0.402 4.742 4.340 0.000 0.000 0.275 415 L C 0.752 177.700 176.870 0.131 0.000 1.022 415 L CA -0.804 54.089 54.840 0.089 0.000 0.812 415 L CB 1.009 43.116 42.059 0.080 0.000 1.257 415 L HN 0.627 nan 8.230 nan 0.000 0.435 416 N N 0.929 119.691 118.700 0.104 0.000 2.707 416 N HA -0.133 4.607 4.740 0.000 0.000 0.253 416 N C -2.472 173.189 175.510 0.252 0.000 0.998 416 N CA -0.012 53.129 53.050 0.151 0.000 0.751 416 N CB -0.905 37.681 38.487 0.165 0.000 0.920 416 N HN 0.283 nan 8.380 nan 0.000 0.539 417 P HA 0.099 nan 4.420 nan 0.000 0.269 417 P C -0.741 176.611 177.300 0.088 0.000 1.209 417 P CA 0.694 63.895 63.100 0.168 0.000 0.776 417 P CB 0.420 32.139 31.700 0.032 0.000 0.876 418 H N 1.869 120.965 119.070 0.044 0.000 3.018 418 H HA 0.335 4.891 4.556 0.000 0.000 0.334 418 H C -0.649 174.629 175.328 -0.082 0.000 0.983 418 H CA -0.477 55.541 56.048 -0.049 0.000 1.363 418 H CB 1.164 30.898 29.762 -0.047 0.000 1.668 418 H HN 0.219 nan 8.280 nan 0.000 0.513 419 I N 3.309 123.826 120.570 -0.089 0.000 2.525 419 I HA 0.178 4.348 4.170 0.000 0.000 0.301 419 I C 0.182 176.170 176.117 -0.214 0.000 0.992 419 I CA -0.355 60.901 61.300 -0.073 0.000 1.162 419 I CB 1.142 39.103 38.000 -0.065 0.000 1.332 419 I HN 0.484 nan 8.210 nan 0.000 0.458 420 H N 6.251 125.372 119.070 0.085 0.000 2.727 420 H HA 0.484 5.040 4.556 0.000 0.000 0.330 420 H C -0.963 174.412 175.328 0.078 0.000 0.986 420 H CA -0.558 55.539 56.048 0.083 0.000 1.251 420 H CB 1.595 31.414 29.762 0.095 0.000 1.493 420 H HN 0.327 nan 8.280 nan 0.000 0.515 421 L N 4.399 125.719 121.223 0.162 0.000 2.312 421 L HA 0.422 4.762 4.340 0.000 0.000 0.281 421 L C 0.192 177.155 176.870 0.156 0.000 1.070 421 L CA -0.337 54.584 54.840 0.136 0.000 0.805 421 L CB 0.816 42.930 42.059 0.092 0.000 1.174 421 L HN 0.464 nan 8.230 nan 0.000 0.434 422 M N 3.293 122.996 119.600 0.172 0.000 1.996 422 M HA 0.488 4.969 4.480 0.000 0.000 0.268 422 M C 0.143 176.540 176.300 0.163 0.000 0.888 422 M CA -0.342 55.052 55.300 0.155 0.000 0.939 422 M CB 1.711 34.406 32.600 0.159 0.000 1.736 422 M HN 0.779 nan 8.290 nan 0.000 0.407 423 G N 1.046 109.924 108.800 0.131 0.000 2.828 423 G HA2 -0.172 3.788 3.960 0.000 0.000 0.463 423 G HA3 -0.172 3.788 3.960 0.000 0.000 0.463 423 G C -0.298 174.685 174.900 0.139 0.000 1.394 423 G CA -0.468 44.703 45.100 0.117 0.000 0.862 423 G HN 0.690 nan 8.290 nan 0.000 0.540 424 D N 0.390 120.850 120.400 0.100 0.000 2.349 424 D HA 0.055 4.696 4.640 0.000 0.000 0.215 424 D C 1.534 177.874 176.300 0.067 0.000 1.016 424 D CA 0.995 55.053 54.000 0.097 0.000 0.870 424 D CB 0.333 41.153 40.800 0.033 0.000 0.917 424 D HN 0.499 nan 8.370 nan 0.000 0.524 425 E N -0.048 120.174 120.200 0.037 0.000 2.583 425 E HA 0.078 4.428 4.350 0.000 0.000 0.213 425 E C 0.166 176.843 176.600 0.127 0.000 0.989 425 E CA -0.007 56.292 56.400 -0.169 0.000 0.991 425 E CB 1.049 30.585 29.700 -0.275 0.000 1.040 425 E HN -0.053 nan 8.360 nan 0.000 0.481 426 S N 0.524 116.476 115.700 0.420 0.000 2.672 426 S HA 0.739 5.209 4.470 0.000 0.000 0.291 426 S C -1.058 173.802 174.600 0.434 0.000 1.145 426 S CA -0.362 58.150 58.200 0.520 0.000 1.013 426 S CB 1.347 64.775 63.200 0.380 0.000 1.017 426 S HN 0.119 nan 8.310 nan 0.000 0.487 427 A N 2.491 125.553 122.820 0.402 0.000 2.515 427 A HA 0.878 5.198 4.320 0.000 0.000 0.296 427 A C -0.884 176.872 177.584 0.287 0.000 1.094 427 A CA -0.750 51.408 52.037 0.202 0.000 0.718 427 A CB 1.494 20.409 19.000 -0.142 0.000 1.307 427 A HN 1.354 nan 8.150 nan 0.000 0.408 428 C N 1.945 121.401 119.300 0.261 0.000 2.481 428 C HA 0.786 5.247 4.460 0.000 0.000 0.324 428 C C -1.034 174.134 174.990 0.297 0.000 1.170 428 C CA -0.442 58.751 59.018 0.292 0.000 1.361 428 C CB -0.529 27.365 27.740 0.257 0.000 1.977 428 C HN 0.875 nan 8.230 nan 0.000 0.459 429 I N 5.595 126.355 120.570 0.316 0.000 2.545 429 I HA 0.769 4.939 4.170 0.000 0.000 0.292 429 I C -0.284 176.008 176.117 0.293 0.000 1.040 429 I CA -0.124 61.361 61.300 0.308 0.000 1.068 429 I CB 1.788 39.992 38.000 0.340 0.000 1.251 429 I HN 0.896 nan 8.210 nan 0.000 0.424 430 A N 6.986 129.965 122.820 0.266 0.000 2.356 430 A HA 0.816 5.137 4.320 0.000 0.000 0.310 430 A C -1.628 176.067 177.584 0.185 0.000 1.075 430 A CA -0.331 51.773 52.037 0.110 0.000 0.746 430 A CB 1.016 20.064 19.000 0.080 0.000 1.221 430 A HN 0.772 nan 8.150 nan 0.000 0.443 431 Y N 0.434 120.776 120.300 0.071 0.000 2.689 431 Y HA 0.728 5.278 4.550 0.000 0.000 0.333 431 Y C -1.116 174.807 175.900 0.039 0.000 1.208 431 Y CA -1.785 56.353 58.100 0.064 0.000 1.055 431 Y CB 0.782 39.277 38.460 0.059 0.000 1.304 431 Y HN 0.403 nan 8.280 nan 0.000 0.455 432 I N 2.848 123.543 120.570 0.208 0.000 2.365 432 I HA 0.388 4.558 4.170 0.000 0.000 0.291 432 I C -0.065 176.200 176.117 0.245 0.000 1.004 432 I CA -0.378 60.995 61.300 0.121 0.000 1.311 432 I CB 1.331 39.385 38.000 0.090 0.000 1.401 432 I HN 0.745 nan 8.210 nan 0.000 0.491 433 R N 7.314 127.923 120.500 0.182 0.000 2.246 433 R HA 0.593 4.933 4.340 0.000 0.000 0.332 433 R C -1.182 175.181 176.300 0.104 0.000 0.974 433 R CA -0.455 55.769 56.100 0.208 0.000 0.837 433 R CB 0.837 31.280 30.300 0.238 0.000 1.145 433 R HN 0.565 nan 8.270 nan 0.000 0.467 434 I N 3.785 124.401 120.570 0.078 0.000 2.354 434 I HA 0.268 4.438 4.170 0.000 0.000 0.292 434 I C -0.316 175.832 176.117 0.051 0.000 0.989 434 I CA -0.671 60.667 61.300 0.063 0.000 1.188 434 I CB 2.273 40.307 38.000 0.056 0.000 1.342 434 I HN 0.563 nan 8.210 nan 0.000 0.457 435 T N 5.621 120.229 114.554 0.090 0.000 2.792 435 T HA 0.355 4.706 4.350 0.000 0.000 0.280 435 T C -0.502 174.320 174.700 0.203 0.000 0.990 435 T CA -0.674 61.500 62.100 0.123 0.000 0.960 435 T CB 1.376 70.319 68.868 0.124 0.000 0.939 435 T HN 0.468 nan 8.240 nan 0.000 0.439 436 Q N 2.709 122.614 119.800 0.175 0.000 2.347 436 Q HA 0.550 4.890 4.340 0.000 0.000 0.262 436 Q C -1.112 174.995 176.000 0.178 0.000 0.980 436 Q CA -0.829 55.048 55.803 0.124 0.000 0.867 436 Q CB 1.292 30.101 28.738 0.118 0.000 1.242 436 Q HN 0.821 nan 8.270 nan 0.000 0.453 437 Y N -0.042 120.280 120.300 0.037 0.000 2.638 437 Y HA 0.660 5.210 4.550 0.000 0.000 0.339 437 Y C -0.976 174.938 175.900 0.023 0.000 1.084 437 Y CA -1.288 56.830 58.100 0.030 0.000 1.068 437 Y CB 0.988 39.460 38.460 0.020 0.000 1.294 437 Y HN 0.347 nan 8.280 nan 0.000 0.480 438 L N 0.214 121.504 121.223 0.112 0.000 2.721 438 L HA 0.558 4.898 4.340 0.000 0.000 0.154 438 L C -0.545 176.389 176.870 0.107 0.000 1.831 438 L CA -0.049 54.806 54.840 0.025 0.000 2.816 438 L CB 0.613 42.697 42.059 0.043 0.000 3.008 438 L HN 0.902 nan 8.230 nan 0.000 0.696 439 D N -2.520 117.938 120.400 0.097 0.000 3.435 439 D HA 0.324 4.965 4.640 0.000 0.000 0.352 439 D C -1.428 174.921 176.300 0.081 0.000 1.460 439 D CA -0.214 53.856 54.000 0.118 0.000 0.935 439 D CB 0.798 41.636 40.800 0.064 0.000 1.468 439 D HN 0.414 nan 8.370 nan 0.000 0.573 440 A N -0.092 122.769 122.820 0.068 0.000 3.037 440 A HA 0.568 4.888 4.320 0.000 0.000 0.272 440 A C 0.745 178.349 177.584 0.034 0.000 1.723 440 A CA 0.679 52.744 52.037 0.047 0.000 1.413 440 A CB -1.220 17.806 19.000 0.043 0.000 1.112 440 A HN 1.257 nan 8.150 nan 0.000 0.606 441 G N 0.074 108.892 108.800 0.031 0.000 2.337 441 G HA2 0.272 4.232 3.960 0.000 0.000 0.134 441 G HA3 0.272 4.232 3.960 0.000 0.000 0.134 441 G C 1.071 175.981 174.900 0.017 0.000 1.052 441 G CA 0.245 45.358 45.100 0.021 0.000 0.737 441 G HN 2.204 nan 8.290 nan 0.000 0.485 442 G N -0.674 108.139 108.800 0.022 0.000 2.361 442 G HA2 -0.263 3.697 3.960 0.000 0.000 0.294 442 G HA3 -0.263 3.697 3.960 0.000 0.000 0.294 442 G C 0.496 175.393 174.900 -0.004 0.000 1.004 442 G CA 0.750 45.859 45.100 0.014 0.000 0.870 442 G HN 1.508 nan 8.290 nan 0.000 0.510 443 I N 0.606 121.171 120.570 -0.010 0.000 2.416 443 I HA 0.264 4.434 4.170 0.000 0.000 0.288 443 I C -2.014 174.048 176.117 -0.091 0.000 1.051 443 I CA -2.354 58.923 61.300 -0.037 0.000 1.375 443 I CB 1.340 39.324 38.000 -0.027 0.000 1.407 443 I HN -0.141 nan 8.210 nan 0.000 0.516 444 P HA 0.315 nan 4.420 nan 0.000 0.282 444 P C -0.863 176.283 177.300 -0.256 0.000 1.274 444 P CA -0.223 62.773 63.100 -0.172 0.000 0.770 444 P CB 0.630 32.267 31.700 -0.104 0.000 0.867 445 R N 1.706 121.898 120.500 -0.512 0.000 2.837 445 R HA 0.703 5.044 4.340 0.000 0.000 0.271 445 R C -0.696 175.270 176.300 -0.557 0.000 0.993 445 R CA -0.706 55.074 56.100 -0.534 0.000 0.931 445 R CB 2.113 32.078 30.300 -0.558 0.000 1.206 445 R HN 0.251 nan 8.270 nan 0.000 0.474 446 T N 0.760 115.196 114.554 -0.197 0.000 2.848 446 T HA 0.614 4.965 4.350 0.000 0.000 0.285 446 T C -1.015 173.767 174.700 0.138 0.000 0.995 446 T CA -0.651 61.448 62.100 -0.003 0.000 0.970 446 T CB 1.811 70.682 68.868 0.005 0.000 0.976 446 T HN 0.655 nan 8.240 nan 0.000 0.441 447 A N 2.804 125.762 122.820 0.230 0.000 2.350 447 A HA 0.801 5.121 4.320 0.000 0.000 0.324 447 A C -0.603 177.045 177.584 0.106 0.000 1.118 447 A CA -0.745 51.400 52.037 0.181 0.000 0.783 447 A CB 1.572 20.691 19.000 0.198 0.000 1.236 447 A HN 0.729 nan 8.150 nan 0.000 0.457 448 Q N 0.668 120.512 119.800 0.073 0.000 2.377 448 Q HA 0.705 5.045 4.340 0.000 0.000 0.271 448 Q C -0.967 175.055 176.000 0.037 0.000 1.077 448 Q CA -0.484 55.351 55.803 0.053 0.000 0.820 448 Q CB 1.836 30.599 28.738 0.043 0.000 1.347 448 Q HN 1.086 nan 8.270 nan 0.000 0.444 449 S N 1.573 117.290 115.700 0.028 0.000 2.535 449 S HA 0.451 4.921 4.470 0.000 0.000 0.272 449 S C -1.504 173.079 174.600 -0.028 0.000 1.149 449 S CA -1.025 57.179 58.200 0.007 0.000 0.888 449 S CB 1.605 64.814 63.200 0.015 0.000 1.110 449 S HN 0.582 nan 8.310 nan 0.000 0.463 450 E N 1.562 121.725 120.200 -0.060 0.000 2.227 450 E HA 0.522 4.872 4.350 0.000 0.000 0.282 450 E C -0.499 175.988 176.600 -0.188 0.000 1.015 450 E CA -0.326 55.998 56.400 -0.127 0.000 0.823 450 E CB 0.907 30.537 29.700 -0.118 0.000 1.081 450 E HN 0.634 nan 8.360 nan 0.000 0.396 451 E N 1.523 121.499 120.200 -0.373 0.000 2.266 451 E HA 0.501 4.851 4.350 0.000 0.000 0.268 451 E C -0.855 175.494 176.600 -0.418 0.000 0.879 451 E CA -0.897 55.264 56.400 -0.399 0.000 0.762 451 E CB 2.250 31.635 29.700 -0.524 0.000 1.199 451 E HN 0.261 nan 8.360 nan 0.000 0.422 452 T N 2.454 116.915 114.554 -0.155 0.000 2.841 452 T HA 0.425 4.775 4.350 0.000 0.000 0.285 452 T C -0.619 174.096 174.700 0.025 0.000 0.991 452 T CA -0.865 61.209 62.100 -0.043 0.000 0.966 452 T CB 0.831 69.709 68.868 0.017 0.000 0.962 452 T HN 0.145 nan 8.240 nan 0.000 0.438 453 R N 2.369 122.902 120.500 0.056 0.000 2.513 453 R HA 0.579 4.919 4.340 0.000 0.000 0.301 453 R C -1.271 174.987 176.300 -0.070 0.000 0.968 453 R CA -0.692 55.376 56.100 -0.054 0.000 0.872 453 R CB 2.042 32.302 30.300 -0.067 0.000 1.177 453 R HN 0.387 nan 8.270 nan 0.000 0.444 454 V N 3.640 123.482 119.914 -0.120 0.000 2.347 454 V HA 0.366 4.486 4.120 0.000 0.000 0.280 454 V C -0.679 175.386 176.094 -0.050 0.000 1.021 454 V CA -0.784 61.534 62.300 0.031 0.000 0.847 454 V CB 0.974 32.885 31.823 0.148 0.000 0.990 454 V HN 0.595 nan 8.190 nan 0.000 0.444 455 W N 3.542 124.956 121.300 0.191 0.000 2.469 455 W HA 0.568 5.228 4.660 0.000 0.000 0.320 455 W C 0.165 176.991 176.519 0.511 0.000 1.086 455 W CA -0.350 57.163 57.345 0.281 0.000 1.211 455 W CB 0.835 30.341 29.460 0.077 0.000 1.298 455 W HN 0.526 nan 8.180 nan 0.000 0.525 456 H N 2.786 122.270 119.070 0.690 0.000 2.689 456 H HA 0.375 4.931 4.556 0.000 0.000 0.346 456 H C -0.725 174.773 175.328 0.283 0.000 1.037 456 H CA -1.215 55.105 56.048 0.454 0.000 1.234 456 H CB 1.370 31.270 29.762 0.231 0.000 1.572 456 H HN 0.352 nan 8.280 nan 0.000 0.524 457 R N 3.736 123.882 120.500 -0.589 0.000 2.296 457 R HA 0.146 4.486 4.340 0.000 0.000 0.323 457 R C -0.624 175.291 176.300 -0.642 0.000 1.067 457 R CA -0.230 55.325 56.100 -0.909 0.000 0.946 457 R CB 0.064 29.577 30.300 -1.311 0.000 0.991 457 R HN 0.600 nan 8.270 nan 0.000 0.448 458 R N 3.832 124.124 120.500 -0.347 0.000 2.476 458 R HA 0.173 4.513 4.340 0.000 0.000 0.305 458 R C -0.952 175.260 176.300 -0.148 0.000 0.965 458 R CA -0.365 55.627 56.100 -0.181 0.000 0.867 458 R CB 0.865 31.154 30.300 -0.018 0.000 1.176 458 R HN 0.777 nan 8.270 nan 0.000 0.447 459 D N 3.877 124.197 120.400 -0.134 0.000 2.686 459 D HA -0.223 4.417 4.640 0.000 0.000 0.235 459 D C 0.777 177.003 176.300 -0.122 0.000 1.160 459 D CA 1.839 55.777 54.000 -0.103 0.000 0.645 459 D CB -0.874 39.891 40.800 -0.060 0.000 1.039 459 D HN 1.080 nan 8.370 nan 0.000 0.423 460 G N -0.119 108.570 108.800 -0.185 0.000 2.490 460 G HA2 -0.331 3.629 3.960 0.000 0.000 0.214 460 G HA3 -0.331 3.629 3.960 0.000 0.000 0.214 460 G C 0.264 175.025 174.900 -0.231 0.000 1.151 460 G CA 0.535 45.524 45.100 -0.185 0.000 0.684 460 G HN 0.711 nan 8.290 nan 0.000 0.518 461 K N -0.125 120.170 120.400 -0.175 0.000 2.123 461 K HA 0.586 4.907 4.320 0.000 0.000 0.259 461 K C -0.587 175.939 176.600 -0.123 0.000 0.960 461 K CA -1.114 55.101 56.287 -0.119 0.000 0.872 461 K CB 1.441 33.938 32.500 -0.005 0.000 1.079 461 K HN 0.223 nan 8.250 nan 0.000 0.440 462 W N 1.803 123.107 121.300 0.006 0.000 2.238 462 W HA 0.170 4.830 4.660 0.000 0.000 0.321 462 W C 0.104 176.812 176.519 0.314 0.000 1.293 462 W CA -0.074 57.333 57.345 0.104 0.000 1.204 462 W CB 0.959 30.358 29.460 -0.101 0.000 1.167 462 W HN 0.416 nan 8.180 nan 0.000 0.553 463 Q N 2.820 123.033 119.800 0.689 0.000 2.397 463 Q HA 0.454 4.794 4.340 0.000 0.000 0.275 463 Q C -0.705 175.493 176.000 0.330 0.000 1.090 463 Q CA -1.168 54.911 55.803 0.461 0.000 0.809 463 Q CB 2.705 31.579 28.738 0.227 0.000 1.362 463 Q HN 0.374 nan 8.270 nan 0.000 0.431 464 I N 1.830 122.346 120.570 -0.090 0.000 2.416 464 I HA -0.009 4.161 4.170 0.000 0.000 0.288 464 I C 0.806 176.870 176.117 -0.088 0.000 1.051 464 I CA 0.103 61.180 61.300 -0.372 0.000 1.375 464 I CB 1.246 38.900 38.000 -0.577 0.000 1.407 464 I HN 0.482 nan 8.210 nan 0.000 0.516 465 V N 6.116 126.019 119.914 -0.017 0.000 3.431 465 V HA 0.095 4.215 4.120 0.000 0.000 0.253 465 V C -0.285 175.864 176.094 0.091 0.000 1.184 465 V CA 0.670 62.998 62.300 0.048 0.000 1.104 465 V CB -0.071 31.794 31.823 0.070 0.000 0.799 465 V HN 0.882 nan 8.190 nan 0.000 0.462 466 H N -0.341 118.704 119.070 -0.041 0.000 3.094 466 H HA 0.482 5.038 4.556 0.000 0.000 0.335 466 H C -1.455 173.913 175.328 0.067 0.000 1.254 466 H CA -1.000 55.024 56.048 -0.041 0.000 1.240 466 H CB 1.503 31.224 29.762 -0.068 0.000 1.936 466 H HN 0.119 nan 8.280 nan 0.000 0.536 467 F N 2.076 121.542 119.950 -0.806 0.000 2.619 467 F HA 0.539 5.066 4.527 0.000 0.000 0.308 467 F C -1.844 173.651 175.800 -0.509 0.000 1.097 467 F CA -0.756 56.910 58.000 -0.558 0.000 0.953 467 F CB 1.645 40.489 39.000 -0.259 0.000 1.287 467 F HN 0.707 nan 8.300 nan 0.000 0.446 468 H N 2.839 121.854 119.070 -0.092 0.000 2.823 468 H HA 0.511 5.067 4.556 0.000 0.000 0.332 468 H C -1.317 174.086 175.328 0.125 0.000 0.980 468 H CA -0.920 55.135 56.048 0.012 0.000 1.286 468 H CB 1.117 30.926 29.762 0.078 0.000 1.541 468 H HN 0.807 nan 8.280 nan 0.000 0.521 469 R N 3.693 124.469 120.500 0.460 0.000 2.562 469 R HA 0.399 4.739 4.340 0.000 0.000 0.298 469 R C -1.265 175.162 176.300 0.212 0.000 0.961 469 R CA -0.597 55.663 56.100 0.266 0.000 0.881 469 R CB 2.038 32.504 30.300 0.277 0.000 1.159 469 R HN 0.545 nan 8.270 nan 0.000 0.450 470 S N 0.927 116.670 115.700 0.072 0.000 2.519 470 S HA 0.753 5.223 4.470 0.000 0.000 0.309 470 S C 0.040 174.651 174.600 0.018 0.000 1.100 470 S CA 0.232 58.453 58.200 0.035 0.000 1.059 470 S CB 1.886 65.064 63.200 -0.036 0.000 1.008 470 S HN 0.961 nan 8.310 nan 0.000 0.478 471 G N 2.171 110.986 108.800 0.025 0.000 1.695 471 G HA2 0.341 4.301 3.960 0.000 0.000 0.089 471 G HA3 0.341 4.301 3.960 0.000 0.000 0.089 471 G C 0.084 175.000 174.900 0.026 0.000 1.061 471 G CA 0.150 45.263 45.100 0.021 0.000 1.207 471 G HN 1.619 nan 8.290 nan 0.000 0.389 472 A N -0.717 122.117 122.820 0.023 0.000 2.385 472 A HA 0.538 4.858 4.320 0.000 0.000 0.214 472 A C -0.844 176.735 177.584 -0.009 0.000 2.805 472 A CA 1.434 53.480 52.037 0.015 0.000 1.499 472 A CB -0.854 18.157 19.000 0.018 0.000 0.442 472 A HN 0.548 nan 8.150 nan 0.000 0.525 473 P HA 0.297 nan 4.420 nan 0.000 0.224 473 P C 0.612 177.868 177.300 -0.074 0.000 1.268 473 P CA 1.575 64.644 63.100 -0.053 0.000 0.686 473 P CB 0.092 31.772 31.700 -0.034 0.000 0.830 474 S N -3.539 112.111 115.700 -0.083 0.000 2.645 474 S HA 0.653 5.123 4.470 0.000 0.000 0.268 474 S C -1.007 173.513 174.600 -0.134 0.000 1.110 474 S CA -0.336 57.792 58.200 -0.119 0.000 0.823 474 S CB 0.223 63.314 63.200 -0.181 0.000 1.091 474 S HN 0.556 nan 8.310 nan 0.000 0.466 475 V N 0.000 119.811 119.914 -0.171 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