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 2qkp_1_A DATA FIRST_RESID 313 DATA SEQUENCE SLDRTTQQPF GNGYLSVEQA NLILNHLPLE ITFVNKDDIF QYYNDSVPAA DATA SEQUENCE EMVFKRTPSQ VGRNVELCHP PKVLDKVKKV FELLRNGQRD KVNMWFQSER DATA SEQUENCE LGKFVYVTYA AVRDQAGDFQ GVLEYVQDIK PFFELDSE 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 313 S HA 0.000 nan 4.470 nan 0.000 0.327 313 S C 0.000 174.605 174.600 0.009 0.000 1.055 313 S CA 0.000 58.203 58.200 0.005 0.000 1.107 313 S CB 0.000 63.203 63.200 0.006 0.000 0.593 314 L N 1.989 123.219 121.223 0.013 0.000 2.588 314 L HA 0.587 4.986 4.340 0.099 0.000 0.263 314 L C -1.244 175.639 176.870 0.023 0.000 0.935 314 L CA -0.130 54.722 54.840 0.020 0.000 0.891 314 L CB 1.866 43.942 42.059 0.027 0.000 1.318 314 L HN 1.047 nan 8.230 nan 0.000 0.409 315 D N 2.546 122.958 120.400 0.021 0.000 2.384 315 D HA 0.158 4.857 4.640 0.099 0.000 0.244 315 D C 0.625 176.941 176.300 0.028 0.000 1.251 315 D CA -0.087 53.925 54.000 0.020 0.000 0.961 315 D CB 0.751 41.559 40.800 0.014 0.000 1.116 315 D HN 0.527 nan 8.370 nan 0.000 0.484 316 R N -1.529 118.985 120.500 0.023 0.000 2.276 316 R HA 0.012 4.411 4.340 0.099 0.000 0.203 316 R C 1.292 177.606 176.300 0.023 0.000 1.017 316 R CA 1.302 57.418 56.100 0.026 0.000 1.010 316 R CB -0.188 30.122 30.300 0.018 0.000 0.900 316 R HN 0.754 nan 8.270 nan 0.000 0.469 317 T N -3.662 110.902 114.554 0.018 0.000 3.054 317 T HA 0.118 4.528 4.350 0.099 0.000 0.255 317 T C 0.643 175.351 174.700 0.015 0.000 1.035 317 T CA -0.268 61.838 62.100 0.010 0.000 0.941 317 T CB 0.498 69.367 68.868 0.002 0.000 1.026 317 T HN -0.189 nan 8.240 nan 0.000 0.533 318 T N 3.732 118.302 114.554 0.027 0.000 2.856 318 T HA 0.323 4.732 4.350 0.099 0.000 0.292 318 T C -0.017 174.719 174.700 0.060 0.000 0.980 318 T CA -0.629 61.489 62.100 0.030 0.000 1.091 318 T CB 1.144 70.027 68.868 0.026 0.000 0.936 318 T HN 0.201 nan 8.240 nan 0.000 0.503 319 Q N 2.979 122.811 119.800 0.054 0.000 2.361 319 Q HA 0.177 4.576 4.340 0.099 0.000 0.276 319 Q C 0.272 176.389 176.000 0.195 0.000 1.022 319 Q CA 0.247 56.119 55.803 0.115 0.000 0.898 319 Q CB 0.561 29.325 28.738 0.044 0.000 1.246 319 Q HN 0.801 nan 8.270 nan 0.000 0.410 320 Q N 0.559 120.562 119.800 0.339 0.000 2.511 320 Q HA 0.643 5.043 4.340 0.099 0.000 0.289 320 Q C -2.843 173.370 176.000 0.356 0.000 1.021 320 Q CA -2.379 53.631 55.803 0.344 0.000 0.785 320 Q CB 1.584 30.434 28.738 0.187 0.000 1.472 320 Q HN 0.150 nan 8.270 nan 0.000 0.411 321 P HA 0.145 nan 4.420 nan 0.000 0.268 321 P C -1.447 175.741 177.300 -0.186 0.000 1.204 321 P CA 0.472 63.390 63.100 -0.303 0.000 0.768 321 P CB 0.109 31.625 31.700 -0.306 0.000 0.842 322 F N 1.711 121.510 119.950 -0.252 0.000 2.574 322 F HA 0.503 5.089 4.527 0.099 0.000 0.313 322 F C 1.156 176.856 175.800 -0.166 0.000 1.130 322 F CA 0.285 58.192 58.000 -0.156 0.000 0.936 322 F CB 1.997 40.937 39.000 -0.101 0.000 1.219 322 F HN 0.616 nan 8.300 nan 0.000 0.445 323 G N 3.324 112.140 108.800 0.026 0.000 2.611 323 G HA2 -0.353 3.667 3.960 0.099 0.000 0.301 323 G HA3 -0.353 3.667 3.960 0.099 0.000 0.301 323 G C 0.584 175.447 174.900 -0.061 0.000 1.233 323 G CA 0.472 45.568 45.100 -0.006 0.000 0.993 323 G HN 0.640 nan 8.290 nan 0.000 0.553 324 N N 2.625 121.296 118.700 -0.048 0.000 2.268 324 N HA 0.299 5.098 4.740 0.099 0.000 0.204 324 N C 0.970 176.433 175.510 -0.079 0.000 1.124 324 N CA 1.277 54.289 53.050 -0.062 0.000 0.838 324 N CB 0.900 39.368 38.487 -0.032 0.000 0.994 324 N HN 0.877 nan 8.380 nan 0.000 0.489 325 G N -0.632 108.099 108.800 -0.115 0.000 3.495 325 G HA2 0.413 4.432 3.960 0.099 0.000 0.178 325 G HA3 0.413 4.432 3.960 0.099 0.000 0.178 325 G C -1.603 173.028 174.900 -0.448 0.000 1.262 325 G CA -0.136 44.871 45.100 -0.155 0.000 1.096 325 G HN 0.117 nan 8.290 nan 0.000 0.727 326 Y N -0.561 119.780 120.300 0.068 0.000 2.504 326 Y HA 0.768 5.378 4.550 0.099 0.000 0.344 326 Y C -0.319 175.615 175.900 0.058 0.000 1.023 326 Y CA -0.675 57.483 58.100 0.096 0.000 1.020 326 Y CB 2.476 40.969 38.460 0.055 0.000 1.282 326 Y HN 0.331 nan 8.280 nan 0.000 0.454 327 L N 1.784 123.147 121.223 0.234 0.000 2.469 327 L HA 0.619 5.019 4.340 0.099 0.000 0.256 327 L C -0.480 176.420 176.870 0.050 0.000 1.006 327 L CA -1.059 53.762 54.840 -0.031 0.000 0.832 327 L CB 2.647 44.406 42.059 -0.500 0.000 1.421 327 L HN 0.706 nan 8.230 nan 0.000 0.410 328 S N -0.284 115.400 115.700 -0.026 0.000 2.652 328 S HA 0.343 4.873 4.470 0.099 0.000 0.270 328 S C 0.976 175.539 174.600 -0.061 0.000 1.243 328 S CA -0.781 57.432 58.200 0.022 0.000 0.999 328 S CB 1.722 64.925 63.200 0.006 0.000 0.973 328 S HN 0.330 nan 8.310 nan 0.000 0.544 329 V N 1.361 121.299 119.914 0.040 0.000 2.332 329 V HA -0.196 3.984 4.120 0.099 0.000 0.248 329 V C 2.826 178.889 176.094 -0.051 0.000 1.055 329 V CA 2.438 64.749 62.300 0.017 0.000 1.038 329 V CB -1.163 30.701 31.823 0.069 0.000 0.651 329 V HN 1.066 nan 8.190 nan 0.000 0.450 330 E N -0.223 119.957 120.200 -0.033 0.000 2.085 330 E HA -0.302 4.107 4.350 0.099 0.000 0.194 330 E C 2.220 178.780 176.600 -0.066 0.000 0.994 330 E CA 1.830 58.210 56.400 -0.034 0.000 0.801 330 E CB -0.092 29.596 29.700 -0.020 0.000 0.743 330 E HN 0.713 nan 8.360 nan 0.000 0.453 331 Q N -0.176 119.561 119.800 -0.104 0.000 2.123 331 Q HA -0.071 4.329 4.340 0.099 0.000 0.199 331 Q C 2.179 178.061 176.000 -0.198 0.000 0.966 331 Q CA 1.211 56.932 55.803 -0.136 0.000 0.845 331 Q CB -0.080 28.573 28.738 -0.141 0.000 0.907 331 Q HN 0.350 nan 8.270 nan 0.000 0.439 332 A N 1.315 123.941 122.820 -0.324 0.000 1.902 332 A HA -0.253 4.127 4.320 0.099 0.000 0.217 332 A C 1.828 179.305 177.584 -0.179 0.000 1.181 332 A CA 1.810 53.603 52.037 -0.406 0.000 0.623 332 A CB -0.730 17.820 19.000 -0.750 0.000 0.818 332 A HN 0.362 nan 8.150 nan 0.000 0.443 333 N N 0.015 118.650 118.700 -0.108 0.000 2.084 333 N HA -0.114 4.686 4.740 0.099 0.000 0.190 333 N C 1.556 177.082 175.510 0.026 0.000 1.030 333 N CA 1.722 54.762 53.050 -0.016 0.000 0.849 333 N CB -0.414 38.075 38.487 0.003 0.000 1.012 333 N HN 0.456 nan 8.380 nan 0.000 0.423 334 L N 0.031 121.263 121.223 0.016 0.000 2.042 334 L HA -0.159 4.240 4.340 0.099 0.000 0.210 334 L C 2.206 179.167 176.870 0.152 0.000 1.076 334 L CA 0.974 55.873 54.840 0.098 0.000 0.749 334 L CB -0.398 41.666 42.059 0.009 0.000 0.893 334 L HN 0.272 nan 8.230 nan 0.000 0.432 335 I N -0.525 120.054 120.570 0.015 0.000 2.179 335 I HA -0.331 3.898 4.170 0.099 0.000 0.242 335 I C 2.390 178.547 176.117 0.065 0.000 1.088 335 I CA 1.382 62.688 61.300 0.011 0.000 1.357 335 I CB -0.222 37.736 38.000 -0.070 0.000 1.051 335 I HN 0.197 nan 8.210 nan 0.000 0.409 336 L N 0.503 121.757 121.223 0.050 0.000 2.127 336 L HA -0.225 4.174 4.340 0.099 0.000 0.211 336 L C 1.990 178.925 176.870 0.109 0.000 1.089 336 L CA 1.163 56.057 54.840 0.090 0.000 0.757 336 L CB -0.622 41.516 42.059 0.132 0.000 0.899 336 L HN 0.340 nan 8.230 nan 0.000 0.434 337 N N -1.185 117.577 118.700 0.102 0.000 2.457 337 N HA -0.102 4.698 4.740 0.099 0.000 0.180 337 N C 1.360 176.829 175.510 -0.069 0.000 1.050 337 N CA 0.858 53.922 53.050 0.024 0.000 0.906 337 N CB -0.100 38.384 38.487 -0.006 0.000 0.968 337 N HN 0.426 nan 8.380 nan 0.000 0.445 338 H N -0.605 118.469 119.070 0.007 0.000 2.551 338 H HA 0.311 4.927 4.556 0.099 0.000 0.271 338 H C 0.243 175.574 175.328 0.005 0.000 0.984 338 H CA -0.193 55.856 56.048 0.002 0.000 1.164 338 H CB 0.393 30.150 29.762 -0.009 0.000 1.437 338 H HN 0.011 nan 8.280 nan 0.000 0.550 339 L N 2.465 123.747 121.223 0.097 0.000 2.436 339 L HA 0.167 4.567 4.340 0.099 0.000 0.265 339 L C -1.430 175.470 176.870 0.049 0.000 1.168 339 L CA -1.677 53.202 54.840 0.064 0.000 0.815 339 L CB 0.679 42.766 42.059 0.047 0.000 1.109 339 L HN 0.048 nan 8.230 nan 0.000 0.462 340 P HA 0.221 nan 4.420 nan 0.000 0.226 340 P C -0.952 176.381 177.300 0.055 0.000 1.758 340 P CA 0.265 63.388 63.100 0.038 0.000 0.896 340 P CB -0.072 31.653 31.700 0.040 0.000 1.784 341 L N -0.662 120.603 121.223 0.069 0.000 2.445 341 L HA 0.424 4.823 4.340 0.099 0.000 0.262 341 L C 0.152 177.089 176.870 0.112 0.000 0.974 341 L CA -0.873 54.034 54.840 0.112 0.000 0.822 341 L CB 2.899 45.045 42.059 0.145 0.000 1.339 341 L HN -0.154 nan 8.230 nan 0.000 0.409 342 E N 3.216 123.490 120.200 0.123 0.000 2.130 342 E HA 0.504 4.914 4.350 0.099 0.000 0.284 342 E C -1.000 175.721 176.600 0.202 0.000 1.018 342 E CA -0.202 56.281 56.400 0.137 0.000 0.817 342 E CB 1.634 31.396 29.700 0.103 0.000 1.078 342 E HN 0.332 nan 8.360 nan 0.000 0.396 343 I N 2.531 123.234 120.570 0.221 0.000 2.474 343 I HA 0.304 4.533 4.170 0.099 0.000 0.294 343 I C 0.146 176.455 176.117 0.321 0.000 1.005 343 I CA -0.582 60.896 61.300 0.297 0.000 1.113 343 I CB 1.998 40.191 38.000 0.321 0.000 1.289 343 I HN 0.471 nan 8.210 nan 0.000 0.436 344 T N 2.466 117.258 114.554 0.396 0.000 2.906 344 T HA 0.663 5.073 4.350 0.099 0.000 0.295 344 T C -1.116 173.968 174.700 0.640 0.000 1.061 344 T CA -0.683 61.730 62.100 0.522 0.000 1.000 344 T CB 2.196 71.323 68.868 0.431 0.000 1.103 344 T HN 0.330 nan 8.240 nan 0.000 0.486 345 F N 2.279 122.569 119.950 0.566 0.000 2.547 345 F HA 0.708 5.294 4.527 0.098 0.000 0.316 345 F C -1.696 174.367 175.800 0.439 0.000 1.121 345 F CA -1.080 57.174 58.000 0.424 0.000 0.911 345 F CB 1.860 41.078 39.000 0.363 0.000 1.179 345 F HN 0.599 nan 8.300 nan 0.000 0.443 346 V N 6.378 126.044 119.914 -0.414 0.000 2.448 346 V HA 0.338 4.517 4.120 0.099 0.000 0.295 346 V C -0.415 175.178 176.094 -0.835 0.000 1.025 346 V CA -0.824 61.296 62.300 -0.301 0.000 0.859 346 V CB 1.528 33.464 31.823 0.188 0.000 0.988 346 V HN 0.854 nan 8.190 nan 0.000 0.431 347 N N 4.164 122.542 118.700 -0.538 0.000 2.366 347 N HA 0.183 4.982 4.740 0.099 0.000 0.277 347 N C 0.870 176.313 175.510 -0.111 0.000 1.275 347 N CA -0.614 52.196 53.050 -0.401 0.000 0.964 347 N CB 0.289 38.743 38.487 -0.055 0.000 1.167 347 N HN 0.665 nan 8.380 nan 0.000 0.568 348 K N -1.926 118.470 120.400 -0.005 0.000 2.442 348 K HA -0.036 4.343 4.320 0.099 0.000 0.198 348 K C -0.505 176.199 176.600 0.174 0.000 1.042 348 K CA 1.063 57.450 56.287 0.165 0.000 0.958 348 K CB -0.140 32.468 32.500 0.180 0.000 0.766 348 K HN 0.405 nan 8.250 nan 0.000 0.474 349 D N 1.768 122.235 120.400 0.112 0.000 2.358 349 D HA 0.009 4.708 4.640 0.099 0.000 0.224 349 D C -0.501 175.864 176.300 0.108 0.000 1.123 349 D CA 0.120 54.181 54.000 0.102 0.000 0.833 349 D CB 0.277 41.124 40.800 0.078 0.000 0.946 349 D HN 0.160 nan 8.370 nan 0.000 0.505 350 D N 0.291 120.776 120.400 0.143 0.000 3.012 350 D HA -0.162 4.537 4.640 0.099 0.000 0.222 350 D C -0.095 176.297 176.300 0.152 0.000 1.167 350 D CA 0.514 54.621 54.000 0.179 0.000 0.854 350 D CB -0.815 40.073 40.800 0.148 0.000 1.107 350 D HN 0.326 nan 8.370 nan 0.000 0.421 351 I N 1.088 121.730 120.570 0.120 0.000 2.325 351 I HA 0.175 4.405 4.170 0.099 0.000 0.291 351 I C 0.824 177.049 176.117 0.180 0.000 1.019 351 I CA -0.701 60.677 61.300 0.130 0.000 1.302 351 I CB 0.004 38.058 38.000 0.090 0.000 1.401 351 I HN -0.036 nan 8.210 nan 0.000 0.485 352 F N 6.842 126.833 119.950 0.068 0.000 2.506 352 F HA 0.032 4.619 4.527 0.101 0.000 0.369 352 F C 1.250 177.132 175.800 0.137 0.000 1.114 352 F CA 0.261 58.318 58.000 0.095 0.000 1.121 352 F CB 0.413 39.458 39.000 0.075 0.000 1.104 352 F HN 0.592 nan 8.300 nan 0.000 0.564 353 Q N 4.716 124.518 119.800 0.003 0.000 2.349 353 Q HA 0.030 4.430 4.340 0.099 0.000 0.209 353 Q C -1.098 174.882 176.000 -0.032 0.000 0.920 353 Q CA 0.409 56.220 55.803 0.014 0.000 0.901 353 Q CB 0.774 29.663 28.738 0.252 0.000 1.021 353 Q HN 0.737 nan 8.270 nan 0.000 0.519 354 Y N -0.027 120.165 120.300 -0.180 0.000 2.480 354 Y HA 0.345 4.954 4.550 0.099 0.000 0.329 354 Y C -1.972 174.093 175.900 0.274 0.000 1.127 354 Y CA -1.451 56.659 58.100 0.015 0.000 1.037 354 Y CB 1.081 39.644 38.460 0.171 0.000 1.320 354 Y HN 0.066 nan 8.280 nan 0.000 0.446 355 Y N 3.883 123.728 120.300 -0.758 0.000 2.534 355 Y HA 0.611 5.221 4.550 0.100 0.000 0.345 355 Y C -1.015 174.342 175.900 -0.905 0.000 1.031 355 Y CA -1.378 56.336 58.100 -0.645 0.000 1.022 355 Y CB 1.012 39.479 38.460 0.012 0.000 1.292 355 Y HN 0.724 nan 8.280 nan 0.000 0.459 356 N N 0.339 118.723 118.700 -0.528 0.000 2.381 356 N HA 0.117 4.916 4.740 0.099 0.000 0.254 356 N C -1.066 174.331 175.510 -0.188 0.000 1.264 356 N CA -0.313 52.560 53.050 -0.295 0.000 0.942 356 N CB 0.942 39.449 38.487 0.033 0.000 1.190 356 N HN 0.887 nan 8.380 nan 0.000 0.495 357 D N -1.243 119.086 120.400 -0.119 0.000 2.540 357 D HA 0.253 4.952 4.640 0.099 0.000 0.251 357 D C 0.359 176.627 176.300 -0.054 0.000 1.159 357 D CA -0.547 53.399 54.000 -0.089 0.000 0.974 357 D CB 0.010 40.748 40.800 -0.103 0.000 0.996 357 D HN 0.508 nan 8.370 nan 0.000 0.512 358 S N 0.874 116.564 115.700 -0.017 0.000 2.370 358 S HA 0.106 4.636 4.470 0.099 0.000 0.214 358 S C 0.932 175.511 174.600 -0.035 0.000 1.033 358 S CA 0.522 58.705 58.200 -0.029 0.000 0.941 358 S CB -0.387 62.821 63.200 0.013 0.000 0.886 358 S HN 0.258 nan 8.310 nan 0.000 0.521 359 V N -0.426 119.487 119.914 -0.001 0.000 2.919 359 V HA 0.707 4.887 4.120 0.099 0.000 0.316 359 V C -3.257 172.845 176.094 0.015 0.000 1.077 359 V CA -2.973 59.325 62.300 -0.003 0.000 0.977 359 V CB 0.828 32.649 31.823 -0.003 0.000 1.039 359 V HN 0.070 nan 8.190 nan 0.000 0.441 360 P HA 0.244 nan 4.420 nan 0.000 0.267 360 P C 0.866 178.188 177.300 0.037 0.000 1.200 360 P CA 0.544 63.655 63.100 0.018 0.000 0.772 360 P CB 0.831 32.536 31.700 0.008 0.000 0.855 361 A N 3.432 126.284 122.820 0.053 0.000 1.958 361 A HA -0.244 4.136 4.320 0.099 0.000 0.221 361 A C 2.055 179.668 177.584 0.048 0.000 1.178 361 A CA 2.320 54.401 52.037 0.073 0.000 0.642 361 A CB -1.581 17.468 19.000 0.082 0.000 0.816 361 A HN 0.581 nan 8.150 nan 0.000 0.453 362 A N -0.864 121.976 122.820 0.033 0.000 2.167 362 A HA 0.032 4.411 4.320 0.099 0.000 0.214 362 A C 1.525 179.120 177.584 0.017 0.000 1.151 362 A CA 1.189 53.239 52.037 0.023 0.000 0.735 362 A CB -0.239 18.771 19.000 0.018 0.000 0.802 362 A HN 0.645 nan 8.150 nan 0.000 0.467 363 E N -0.787 119.422 120.200 0.015 0.000 2.501 363 E HA 0.239 4.649 4.350 0.099 0.000 0.200 363 E C -0.289 176.309 176.600 -0.002 0.000 1.016 363 E CA -0.381 56.021 56.400 0.004 0.000 0.921 363 E CB 0.210 29.910 29.700 -0.001 0.000 1.034 363 E HN 0.583 nan 8.360 nan 0.000 0.468 364 M N 0.879 120.484 119.600 0.009 0.000 2.238 364 M HA 0.014 4.553 4.480 0.099 0.000 0.347 364 M C 1.356 177.639 176.300 -0.029 0.000 1.173 364 M CA -0.213 55.089 55.300 0.002 0.000 1.147 364 M CB 1.330 33.949 32.600 0.032 0.000 1.547 364 M HN -0.084 nan 8.290 nan 0.000 0.455 365 V N 2.173 122.025 119.914 -0.103 0.000 2.261 365 V HA -0.168 4.012 4.120 0.099 0.000 0.246 365 V C 0.365 176.345 176.094 -0.190 0.000 1.047 365 V CA 1.564 63.722 62.300 -0.237 0.000 1.015 365 V CB -0.326 31.208 31.823 -0.482 0.000 0.642 365 V HN 0.571 nan 8.190 nan 0.000 0.446 366 F N 0.679 120.649 119.950 0.034 0.000 2.359 366 F HA 0.543 5.128 4.527 0.096 0.000 0.369 366 F C 0.195 175.961 175.800 -0.057 0.000 1.084 366 F CA -1.765 56.235 58.000 -0.001 0.000 1.096 366 F CB 0.574 39.576 39.000 0.004 0.000 1.335 366 F HN -0.150 nan 8.300 nan 0.000 0.457 367 K N 3.643 124.114 120.400 0.119 0.000 2.484 367 K HA 0.207 4.586 4.320 0.099 0.000 0.280 367 K C 0.074 176.618 176.600 -0.094 0.000 1.013 367 K CA 0.203 56.495 56.287 0.010 0.000 1.029 367 K CB 0.402 32.908 32.500 0.010 0.000 0.902 367 K HN 0.376 nan 8.250 nan 0.000 0.481 368 R N 1.526 121.898 120.500 -0.212 0.000 2.807 368 R HA 0.483 4.883 4.340 0.099 0.000 0.276 368 R C -0.578 175.559 176.300 -0.272 0.000 0.979 368 R CA -0.794 55.055 56.100 -0.419 0.000 0.928 368 R CB 1.663 31.354 30.300 -1.016 0.000 1.191 368 R HN 0.851 nan 8.270 nan 0.000 0.471 369 T N -2.486 112.011 114.554 -0.094 0.000 2.906 369 T HA 0.400 4.810 4.350 0.099 0.000 0.295 369 T C -2.223 172.624 174.700 0.245 0.000 1.061 369 T CA -1.973 60.193 62.100 0.110 0.000 1.000 369 T CB 2.532 71.438 68.868 0.064 0.000 1.103 369 T HN 0.098 nan 8.240 nan 0.000 0.486 370 P HA -0.060 nan 4.420 nan 0.000 0.221 370 P C 1.489 178.868 177.300 0.132 0.000 1.145 370 P CA 0.884 64.105 63.100 0.202 0.000 0.795 370 P CB -0.081 31.685 31.700 0.110 0.000 0.775 371 S N -0.475 115.291 115.700 0.110 0.000 2.423 371 S HA -0.165 4.365 4.470 0.099 0.000 0.231 371 S C 1.782 176.437 174.600 0.092 0.000 1.014 371 S CA 1.016 59.263 58.200 0.078 0.000 0.965 371 S CB -0.743 62.492 63.200 0.057 0.000 0.785 371 S HN 0.397 nan 8.310 nan 0.000 0.495 372 Q N 0.806 120.692 119.800 0.143 0.000 2.311 372 Q HA 0.107 4.506 4.340 0.099 0.000 0.203 372 Q C 0.204 176.346 176.000 0.238 0.000 0.954 372 Q CA 0.263 56.193 55.803 0.212 0.000 0.885 372 Q CB -0.187 28.720 28.738 0.282 0.000 0.963 372 Q HN 0.309 nan 8.270 nan 0.000 0.471 373 V N 0.953 120.916 119.914 0.082 0.000 2.673 373 V HA 0.090 4.269 4.120 0.099 0.000 0.303 373 V C 1.343 177.422 176.094 -0.024 0.000 1.046 373 V CA 1.469 63.692 62.300 -0.129 0.000 1.126 373 V CB 0.498 32.252 31.823 -0.116 0.000 0.934 373 V HN 0.685 nan 8.190 nan 0.000 0.487 374 G N 4.228 113.010 108.800 -0.029 0.000 2.225 374 G HA2 -0.228 3.792 3.960 0.099 0.000 0.254 374 G HA3 -0.228 3.792 3.960 0.099 0.000 0.254 374 G C 0.347 175.285 174.900 0.064 0.000 0.988 374 G CA 0.066 45.181 45.100 0.026 0.000 0.625 374 G HN 0.620 nan 8.290 nan 0.000 0.527 375 R N 0.681 121.241 120.500 0.100 0.000 2.459 375 R HA 0.321 4.720 4.340 0.099 0.000 0.281 375 R C 0.389 176.766 176.300 0.128 0.000 1.050 375 R CA -0.705 55.458 56.100 0.105 0.000 1.055 375 R CB 0.469 30.831 30.300 0.105 0.000 1.045 375 R HN 0.253 nan 8.270 nan 0.000 0.495 376 N N 1.273 120.026 118.700 0.087 0.000 2.407 376 N HA -0.103 4.697 4.740 0.099 0.000 0.250 376 N C 1.084 176.639 175.510 0.075 0.000 1.236 376 N CA 0.244 53.343 53.050 0.082 0.000 0.879 376 N CB 1.241 39.757 38.487 0.049 0.000 1.088 376 N HN 0.368 nan 8.380 nan 0.000 0.450 377 V N 3.872 123.833 119.914 0.079 0.000 2.568 377 V HA -0.193 3.986 4.120 0.099 0.000 0.253 377 V C 1.721 177.813 176.094 -0.004 0.000 1.072 377 V CA 1.927 64.249 62.300 0.037 0.000 1.084 377 V CB -0.392 31.441 31.823 0.018 0.000 0.676 377 V HN 0.704 nan 8.190 nan 0.000 0.469 378 E N -0.373 119.815 120.200 -0.020 0.000 2.409 378 E HA -0.115 4.295 4.350 0.099 0.000 0.198 378 E C 1.731 178.315 176.600 -0.027 0.000 1.024 378 E CA 0.840 57.220 56.400 -0.034 0.000 0.861 378 E CB -0.063 29.613 29.700 -0.041 0.000 0.788 378 E HN 0.563 nan 8.360 nan 0.000 0.521 379 L N -0.501 120.706 121.223 -0.026 0.000 2.640 379 L HA 0.085 4.484 4.340 0.099 0.000 0.230 379 L C 1.271 178.089 176.870 -0.088 0.000 1.123 379 L CA -0.163 54.656 54.840 -0.036 0.000 0.900 379 L CB 0.587 42.641 42.059 -0.008 0.000 1.146 379 L HN 0.194 nan 8.230 nan 0.000 0.484 380 C N -0.894 118.301 119.300 -0.175 0.000 2.906 380 C HA 0.257 4.776 4.460 0.099 0.000 0.274 380 C C 0.624 175.195 174.990 -0.698 0.000 1.257 380 C CA -0.294 58.477 59.018 -0.413 0.000 1.695 380 C CB -1.063 26.344 27.740 -0.554 0.000 1.958 380 C HN 0.316 nan 8.230 nan 0.000 0.619 381 H N 0.376 119.355 119.070 -0.153 0.000 2.930 381 H HA 0.324 4.940 4.556 0.100 0.000 0.371 381 H C -2.592 172.659 175.328 -0.129 0.000 1.169 381 H CA -1.303 54.647 56.048 -0.164 0.000 1.157 381 H CB 1.087 30.726 29.762 -0.206 0.000 1.789 381 H HN -0.037 nan 8.280 nan 0.000 0.547 382 P HA 0.058 nan 4.420 nan 0.000 0.270 382 P C -2.106 175.169 177.300 -0.041 0.000 1.223 382 P CA -1.207 61.875 63.100 -0.030 0.000 0.785 382 P CB 0.629 32.305 31.700 -0.040 0.000 0.923 383 P HA -0.248 nan 4.420 nan 0.000 0.217 383 P C 1.548 178.798 177.300 -0.084 0.000 1.158 383 P CA 2.276 65.338 63.100 -0.063 0.000 0.887 383 P CB -0.156 31.512 31.700 -0.054 0.000 0.792 384 K N -0.239 120.111 120.400 -0.083 0.000 2.103 384 K HA -0.027 4.352 4.320 0.099 0.000 0.204 384 K C 1.815 178.336 176.600 -0.131 0.000 1.052 384 K CA 1.540 57.768 56.287 -0.097 0.000 0.945 384 K CB -1.581 30.869 32.500 -0.084 0.000 0.722 384 K HN 0.071 nan 8.250 nan 0.000 0.443 385 V N 1.966 121.797 119.914 -0.139 0.000 2.343 385 V HA -0.209 3.970 4.120 0.099 0.000 0.247 385 V C 2.621 178.546 176.094 -0.282 0.000 1.051 385 V CA 1.543 63.721 62.300 -0.204 0.000 1.036 385 V CB -0.713 31.004 31.823 -0.176 0.000 0.654 385 V HN 0.193 nan 8.190 nan 0.000 0.451 386 L N 0.552 121.641 121.223 -0.223 0.000 2.042 386 L HA -0.207 4.193 4.340 0.099 0.000 0.210 386 L C 2.193 178.903 176.870 -0.266 0.000 1.076 386 L CA 2.050 56.733 54.840 -0.263 0.000 0.749 386 L CB -0.958 41.017 42.059 -0.140 0.000 0.893 386 L HN 0.365 nan 8.230 nan 0.000 0.432 387 D N -0.476 119.806 120.400 -0.198 0.000 2.123 387 D HA -0.218 4.482 4.640 0.099 0.000 0.196 387 D C 2.031 178.210 176.300 -0.201 0.000 0.992 387 D CA 1.521 55.417 54.000 -0.174 0.000 0.833 387 D CB 0.053 40.775 40.800 -0.131 0.000 0.954 387 D HN 0.464 nan 8.370 nan 0.000 0.455 388 K N 0.549 120.815 120.400 -0.224 0.000 2.057 388 K HA -0.057 4.322 4.320 0.099 0.000 0.206 388 K C 2.317 178.727 176.600 -0.317 0.000 1.050 388 K CA 0.437 56.581 56.287 -0.238 0.000 0.935 388 K CB -0.092 32.271 32.500 -0.227 0.000 0.715 388 K HN -0.053 nan 8.250 nan 0.000 0.439 389 V N 2.161 121.819 119.914 -0.426 0.000 2.332 389 V HA -0.301 3.879 4.120 0.099 0.000 0.248 389 V C 2.033 177.820 176.094 -0.511 0.000 1.055 389 V CA 1.810 63.766 62.300 -0.573 0.000 1.038 389 V CB -0.439 30.899 31.823 -0.808 0.000 0.651 389 V HN 0.299 nan 8.190 nan 0.000 0.450 390 K N -0.083 120.068 120.400 -0.415 0.000 2.057 390 K HA -0.183 4.196 4.320 0.099 0.000 0.207 390 K C 2.248 178.760 176.600 -0.146 0.000 1.049 390 K CA 1.442 57.551 56.287 -0.296 0.000 0.931 390 K CB -0.225 32.144 32.500 -0.218 0.000 0.714 390 K HN 0.431 nan 8.250 nan 0.000 0.440 391 K N 0.522 120.832 120.400 -0.150 0.000 2.097 391 K HA -0.090 4.290 4.320 0.099 0.000 0.205 391 K C 2.090 178.646 176.600 -0.074 0.000 1.050 391 K CA 1.090 57.316 56.287 -0.101 0.000 0.938 391 K CB -0.098 32.336 32.500 -0.110 0.000 0.718 391 K HN -0.057 nan 8.250 nan 0.000 0.442 392 V N 1.050 120.897 119.914 -0.112 0.000 2.287 392 V HA -0.249 3.931 4.120 0.099 0.000 0.248 392 V C 2.068 178.207 176.094 0.076 0.000 1.053 392 V CA 1.750 63.996 62.300 -0.090 0.000 1.027 392 V CB -0.543 31.088 31.823 -0.319 0.000 0.646 392 V HN 0.143 nan 8.190 nan 0.000 0.447 393 F N 0.533 120.379 119.950 -0.172 0.000 2.171 393 F HA -0.143 4.443 4.527 0.097 0.000 0.300 393 F C 2.493 178.230 175.800 -0.105 0.000 1.090 393 F CA 1.669 59.620 58.000 -0.081 0.000 1.293 393 F CB -0.674 38.291 39.000 -0.059 0.000 1.013 393 F HN 0.271 nan 8.300 nan 0.000 0.486 394 E N 0.353 120.597 120.200 0.074 0.000 2.077 394 E HA -0.196 4.214 4.350 0.099 0.000 0.193 394 E C 2.306 178.873 176.600 -0.056 0.000 0.989 394 E CA 1.043 57.428 56.400 -0.026 0.000 0.800 394 E CB -0.243 29.436 29.700 -0.035 0.000 0.746 394 E HN 0.367 nan 8.360 nan 0.000 0.452 395 L N 0.548 121.752 121.223 -0.031 0.000 2.012 395 L HA -0.228 4.171 4.340 0.099 0.000 0.210 395 L C 2.576 179.432 176.870 -0.024 0.000 1.073 395 L CA 1.048 55.872 54.840 -0.026 0.000 0.748 395 L CB -0.326 41.724 42.059 -0.014 0.000 0.891 395 L HN 0.267 nan 8.230 nan 0.000 0.431 396 L N -0.899 120.317 121.223 -0.013 0.000 2.027 396 L HA -0.209 4.190 4.340 0.099 0.000 0.206 396 L C 2.819 179.663 176.870 -0.044 0.000 1.074 396 L CA 1.207 56.064 54.840 0.029 0.000 0.745 396 L CB -0.558 41.548 42.059 0.078 0.000 0.898 396 L HN 0.247 nan 8.230 nan 0.000 0.433 397 R N 0.411 120.734 120.500 -0.295 0.000 2.081 397 R HA -0.144 4.256 4.340 0.099 0.000 0.235 397 R C 1.779 177.855 176.300 -0.372 0.000 1.131 397 R CA 1.483 57.105 56.100 -0.796 0.000 0.960 397 R CB -0.110 29.573 30.300 -1.028 0.000 0.856 397 R HN 0.386 nan 8.270 nan 0.000 0.436 398 N N -0.153 118.427 118.700 -0.200 0.000 2.550 398 N HA -0.028 4.772 4.740 0.099 0.000 0.186 398 N C 0.732 176.213 175.510 -0.048 0.000 1.110 398 N CA 1.204 54.189 53.050 -0.108 0.000 0.912 398 N CB 0.465 38.905 38.487 -0.079 0.000 0.968 398 N HN 0.529 nan 8.380 nan 0.000 0.448 399 G N 1.021 109.806 108.800 -0.024 0.000 2.147 399 G HA2 -0.330 3.689 3.960 0.099 0.000 0.244 399 G HA3 -0.330 3.689 3.960 0.099 0.000 0.244 399 G C 0.823 175.735 174.900 0.020 0.000 1.005 399 G CA 0.486 45.598 45.100 0.021 0.000 0.713 399 G HN 0.396 nan 8.290 nan 0.000 0.515 400 Q N -0.975 118.830 119.800 0.008 0.000 2.123 400 Q HA 0.089 4.489 4.340 0.099 0.000 0.199 400 Q C 1.568 177.586 176.000 0.029 0.000 0.966 400 Q CA 1.061 56.871 55.803 0.013 0.000 0.845 400 Q CB 0.223 28.962 28.738 0.001 0.000 0.907 400 Q HN 0.653 nan 8.270 nan 0.000 0.439 401 R N -0.146 120.377 120.500 0.038 0.000 2.774 401 R HA 0.075 4.475 4.340 0.099 0.000 0.272 401 R C -0.488 175.858 176.300 0.077 0.000 1.000 401 R CA -0.228 55.907 56.100 0.057 0.000 0.906 401 R CB 1.091 31.426 30.300 0.057 0.000 1.227 401 R HN 0.064 nan 8.270 nan 0.000 0.468 402 D N 0.769 121.223 120.400 0.091 0.000 2.327 402 D HA -0.033 4.667 4.640 0.099 0.000 0.205 402 D C -0.185 176.192 176.300 0.129 0.000 0.989 402 D CA 0.686 54.753 54.000 0.111 0.000 0.873 402 D CB 0.417 41.281 40.800 0.106 0.000 0.955 402 D HN 0.470 nan 8.370 nan 0.000 0.515 403 K N -0.789 119.686 120.400 0.125 0.000 2.551 403 K HA 0.583 4.963 4.320 0.099 0.000 0.269 403 K C -1.750 174.924 176.600 0.124 0.000 0.949 403 K CA -1.028 55.340 56.287 0.136 0.000 0.849 403 K CB 2.388 34.979 32.500 0.153 0.000 1.411 403 K HN -0.170 nan 8.250 nan 0.000 0.432 404 V N 1.764 121.759 119.914 0.135 0.000 2.540 404 V HA 0.376 4.555 4.120 0.099 0.000 0.302 404 V C -1.114 175.058 176.094 0.131 0.000 1.035 404 V CA -0.816 61.557 62.300 0.121 0.000 0.873 404 V CB 1.560 33.436 31.823 0.088 0.000 0.992 404 V HN 0.873 nan 8.190 nan 0.000 0.428 405 N N 5.206 123.962 118.700 0.095 0.000 2.314 405 N HA 0.854 5.654 4.740 0.099 0.000 0.304 405 N C -0.859 174.637 175.510 -0.024 0.000 1.073 405 N CA -0.875 52.182 53.050 0.011 0.000 0.822 405 N CB 1.938 40.479 38.487 0.091 0.000 1.280 405 N HN 0.604 nan 8.380 nan 0.000 0.489 406 M N -0.287 119.267 119.600 -0.076 0.000 2.593 406 M HA 0.649 5.188 4.480 0.099 0.000 0.290 406 M C -1.852 174.490 176.300 0.070 0.000 1.244 406 M CA -0.723 54.492 55.300 -0.140 0.000 0.857 406 M CB 1.076 33.652 32.600 -0.041 0.000 1.738 406 M HN 0.816 nan 8.290 nan 0.000 0.461 407 W N 1.317 122.674 121.300 0.096 0.000 3.167 407 W HA 0.840 5.522 4.660 0.036 0.000 0.324 407 W C -2.199 174.349 176.519 0.048 0.000 1.230 407 W CA -1.023 56.339 57.345 0.028 0.000 1.184 407 W CB 0.756 30.377 29.460 0.269 0.000 1.414 407 W HN 0.883 nan 8.180 nan 0.000 0.551 408 F N -0.639 119.162 119.950 -0.248 0.000 2.744 408 F HA 0.459 5.037 4.527 0.087 0.000 0.311 408 F C -0.816 174.554 175.800 -0.717 0.000 1.144 408 F CA -1.529 56.263 58.000 -0.346 0.000 0.938 408 F CB 1.109 40.017 39.000 -0.153 0.000 1.292 408 F HN 0.390 nan 8.300 nan 0.000 0.444 409 Q N 1.704 121.401 119.800 -0.171 0.000 2.288 409 Q HA 0.327 4.726 4.340 0.099 0.000 0.254 409 Q C -0.713 175.372 176.000 0.142 0.000 0.932 409 Q CA -0.118 55.670 55.803 -0.025 0.000 0.902 409 Q CB 1.787 30.683 28.738 0.262 0.000 1.203 409 Q HN 0.725 nan 8.270 nan 0.000 0.415 410 S N 2.921 118.656 115.700 0.059 0.000 2.577 410 S HA 0.146 4.676 4.470 0.099 0.000 0.294 410 S C 0.627 175.279 174.600 0.086 0.000 1.161 410 S CA -0.511 57.761 58.200 0.121 0.000 1.143 410 S CB 0.347 63.595 63.200 0.080 0.000 0.991 410 S HN 0.394 nan 8.310 nan 0.000 0.475 411 E N 3.383 123.640 120.200 0.096 0.000 2.106 411 E HA -0.127 4.283 4.350 0.099 0.000 0.192 411 E C 1.927 178.559 176.600 0.053 0.000 0.984 411 E CA 0.527 56.972 56.400 0.075 0.000 0.806 411 E CB -0.136 29.608 29.700 0.073 0.000 0.750 411 E HN 0.707 nan 8.360 nan 0.000 0.458 412 R N 0.287 120.818 120.500 0.051 0.000 2.134 412 R HA -0.185 4.214 4.340 0.099 0.000 0.248 412 R C 1.515 177.830 176.300 0.025 0.000 1.143 412 R CA 1.369 57.491 56.100 0.037 0.000 0.957 412 R CB 0.002 30.326 30.300 0.041 0.000 0.867 412 R HN 0.071 nan 8.270 nan 0.000 0.441 413 L N -0.682 120.553 121.223 0.020 0.000 2.640 413 L HA 0.283 4.682 4.340 0.099 0.000 0.230 413 L C 0.991 177.859 176.870 -0.004 0.000 1.123 413 L CA 1.177 56.017 54.840 -0.000 0.000 0.900 413 L CB 0.086 42.133 42.059 -0.021 0.000 1.146 413 L HN 0.503 nan 8.230 nan 0.000 0.484 414 G N 0.802 109.611 108.800 0.014 0.000 2.273 414 G HA2 -0.318 3.701 3.960 0.099 0.000 0.280 414 G HA3 -0.318 3.701 3.960 0.099 0.000 0.280 414 G C 0.447 175.352 174.900 0.009 0.000 1.047 414 G CA 0.462 45.574 45.100 0.019 0.000 0.869 414 G HN 0.367 nan 8.290 nan 0.000 0.502 415 K N -1.266 119.136 120.400 0.004 0.000 2.375 415 K HA 0.639 5.019 4.320 0.099 0.000 0.249 415 K C -1.199 175.411 176.600 0.016 0.000 0.942 415 K CA -1.039 55.231 56.287 -0.028 0.000 0.806 415 K CB 1.847 34.288 32.500 -0.099 0.000 1.227 415 K HN 0.063 nan 8.250 nan 0.000 0.430 416 F N 2.624 122.510 119.950 -0.107 0.000 2.388 416 F HA 0.311 4.881 4.527 0.071 0.000 0.358 416 F C -0.696 175.003 175.800 -0.168 0.000 1.122 416 F CA -0.697 57.264 58.000 -0.065 0.000 1.056 416 F CB 0.926 39.994 39.000 0.113 0.000 1.155 416 F HN 0.075 nan 8.300 nan 0.000 0.461 417 V N 7.042 126.530 119.914 -0.710 0.000 2.439 417 V HA 0.195 4.374 4.120 0.099 0.000 0.282 417 V C -1.024 174.880 176.094 -0.317 0.000 1.039 417 V CA -0.736 61.191 62.300 -0.622 0.000 0.913 417 V CB 1.178 32.261 31.823 -1.234 0.000 0.983 417 V HN 0.639 nan 8.190 nan 0.000 0.460 418 Y N 4.353 124.581 120.300 -0.121 0.000 2.331 418 Y HA 0.682 5.286 4.550 0.089 0.000 0.334 418 Y C -0.538 175.404 175.900 0.070 0.000 0.960 418 Y CA -0.627 57.530 58.100 0.096 0.000 1.130 418 Y CB 1.812 40.369 38.460 0.161 0.000 1.164 418 Y HN 0.412 nan 8.280 nan 0.000 0.458 419 V N 5.400 125.176 119.914 -0.229 0.000 2.459 419 V HA 0.561 4.741 4.120 0.099 0.000 0.295 419 V C -0.488 175.394 176.094 -0.355 0.000 1.029 419 V CA -0.576 61.628 62.300 -0.160 0.000 0.874 419 V CB 1.890 33.760 31.823 0.079 0.000 0.985 419 V HN 0.853 nan 8.190 nan 0.000 0.438 420 T N 4.098 118.369 114.554 -0.472 0.000 2.848 420 T HA 0.609 5.018 4.350 0.099 0.000 0.285 420 T C -1.216 173.148 174.700 -0.560 0.000 0.995 420 T CA -0.330 61.460 62.100 -0.518 0.000 0.970 420 T CB 1.008 69.377 68.868 -0.832 0.000 0.976 420 T HN 0.418 nan 8.240 nan 0.000 0.441 421 Y N 1.482 121.690 120.300 -0.154 0.000 2.331 421 Y HA 0.635 5.243 4.550 0.096 0.000 0.338 421 Y C 0.331 176.224 175.900 -0.013 0.000 0.976 421 Y CA -0.822 57.248 58.100 -0.051 0.000 1.137 421 Y CB 1.425 39.890 38.460 0.007 0.000 1.172 421 Y HN 0.803 nan 8.280 nan 0.000 0.478 422 A N 2.152 125.078 122.820 0.177 0.000 2.365 422 A HA 0.860 5.240 4.320 0.099 0.000 0.318 422 A C -0.768 176.917 177.584 0.170 0.000 1.091 422 A CA -0.815 51.337 52.037 0.192 0.000 0.763 422 A CB 0.743 19.914 19.000 0.284 0.000 1.248 422 A HN 0.819 nan 8.150 nan 0.000 0.442 423 A N 1.369 124.288 122.820 0.166 0.000 2.409 423 A HA 0.529 4.909 4.320 0.099 0.000 0.267 423 A C -0.105 177.540 177.584 0.102 0.000 1.127 423 A CA -0.142 52.002 52.037 0.179 0.000 0.795 423 A CB -0.118 19.031 19.000 0.250 0.000 1.061 423 A HN 1.126 nan 8.150 nan 0.000 0.502 424 V N 4.957 124.864 119.914 -0.012 0.000 2.364 424 V HA 0.384 4.564 4.120 0.099 0.000 0.272 424 V C 0.447 176.491 176.094 -0.083 0.000 1.036 424 V CA -0.136 62.154 62.300 -0.016 0.000 0.880 424 V CB 0.436 32.285 31.823 0.044 0.000 0.991 424 V HN 0.944 nan 8.190 nan 0.000 0.460 425 R N 2.606 123.102 120.500 -0.007 0.000 2.750 425 R HA 0.498 4.898 4.340 0.099 0.000 0.281 425 R C -0.901 175.401 176.300 0.002 0.000 0.972 425 R CA -0.910 55.197 56.100 0.013 0.000 0.912 425 R CB 2.163 32.504 30.300 0.069 0.000 1.187 425 R HN 0.846 nan 8.270 nan 0.000 0.464 426 D N 0.439 120.840 120.400 0.002 0.000 2.447 426 D HA -0.065 4.635 4.640 0.099 0.000 0.265 426 D C 0.811 177.113 176.300 0.002 0.000 1.250 426 D CA -0.399 53.596 54.000 -0.008 0.000 1.046 426 D CB 0.517 41.309 40.800 -0.013 0.000 1.095 426 D HN 0.487 nan 8.370 nan 0.000 0.555 427 Q N -0.750 119.046 119.800 -0.007 0.000 2.152 427 Q HA -0.220 4.180 4.340 0.099 0.000 0.206 427 Q C 1.932 177.937 176.000 0.008 0.000 0.985 427 Q CA 2.001 57.803 55.803 -0.002 0.000 0.863 427 Q CB -0.422 28.309 28.738 -0.011 0.000 0.904 427 Q HN 0.626 nan 8.270 nan 0.000 0.422 428 A N -0.664 122.162 122.820 0.010 0.000 2.121 428 A HA 0.099 4.479 4.320 0.099 0.000 0.218 428 A C 1.593 179.194 177.584 0.029 0.000 1.154 428 A CA 1.255 53.302 52.037 0.017 0.000 0.679 428 A CB -0.477 18.533 19.000 0.017 0.000 0.795 428 A HN 0.661 nan 8.150 nan 0.000 0.458 429 G N -0.945 107.876 108.800 0.036 0.000 2.159 429 G HA2 -0.166 3.854 3.960 0.099 0.000 0.227 429 G HA3 -0.166 3.854 3.960 0.099 0.000 0.227 429 G C -0.459 174.488 174.900 0.078 0.000 0.986 429 G CA 0.131 45.263 45.100 0.054 0.000 0.651 429 G HN 0.465 nan 8.290 nan 0.000 0.523 430 D N -0.290 120.154 120.400 0.072 0.000 2.304 430 D HA 0.475 5.175 4.640 0.099 0.000 0.247 430 D C 0.173 176.558 176.300 0.141 0.000 1.089 430 D CA -0.319 53.744 54.000 0.103 0.000 0.910 430 D CB 0.847 41.692 40.800 0.075 0.000 1.199 430 D HN 0.077 nan 8.370 nan 0.000 0.426 431 F N 1.792 121.761 119.950 0.031 0.000 2.438 431 F HA 0.068 4.654 4.527 0.098 0.000 0.356 431 F C 1.089 176.922 175.800 0.054 0.000 1.099 431 F CA 0.079 58.101 58.000 0.037 0.000 1.185 431 F CB 0.800 39.814 39.000 0.025 0.000 1.115 431 F HN 0.082 nan 8.300 nan 0.000 0.526 432 Q N 4.456 123.940 119.800 -0.527 0.000 2.214 432 Q HA 0.382 4.782 4.340 0.099 0.000 0.229 432 Q C 0.685 176.454 176.000 -0.384 0.000 0.835 432 Q CA 0.493 56.118 55.803 -0.297 0.000 0.953 432 Q CB 1.008 29.690 28.738 -0.094 0.000 1.131 432 Q HN 0.958 nan 8.270 nan 0.000 0.501 433 G N -0.323 107.824 108.800 -1.088 0.000 2.340 433 G HA2 0.097 4.117 3.960 0.099 0.000 0.282 433 G HA3 0.097 4.117 3.960 0.099 0.000 0.282 433 G C -1.752 172.825 174.900 -0.538 0.000 1.312 433 G CA -0.689 43.963 45.100 -0.748 0.000 0.942 433 G HN -0.086 nan 8.290 nan 0.000 0.495 434 V N 0.507 120.211 119.914 -0.349 0.000 2.495 434 V HA 0.675 4.854 4.120 0.099 0.000 0.298 434 V C -0.381 175.765 176.094 0.087 0.000 1.031 434 V CA -0.672 61.517 62.300 -0.185 0.000 0.871 434 V CB 1.424 32.884 31.823 -0.605 0.000 0.988 434 V HN 1.008 nan 8.190 nan 0.000 0.432 435 L N 4.744 126.115 121.223 0.245 0.000 2.272 435 L HA 0.603 5.003 4.340 0.099 0.000 0.289 435 L C -0.169 176.873 176.870 0.286 0.000 1.032 435 L CA 0.266 55.338 54.840 0.386 0.000 0.810 435 L CB 1.258 43.548 42.059 0.385 0.000 1.205 435 L HN 0.808 nan 8.230 nan 0.000 0.422 436 E N 4.596 124.948 120.200 0.252 0.000 2.166 436 E HA 0.450 4.859 4.350 0.099 0.000 0.275 436 E C -1.888 174.815 176.600 0.172 0.000 0.941 436 E CA -0.716 55.684 56.400 -0.001 0.000 0.784 436 E CB 1.047 30.667 29.700 -0.133 0.000 1.115 436 E HN 0.615 nan 8.360 nan 0.000 0.399 437 Y N 0.754 121.067 120.300 0.022 0.000 2.457 437 Y HA 0.645 5.256 4.550 0.101 0.000 0.343 437 Y C -1.416 174.526 175.900 0.071 0.000 0.994 437 Y CA -1.239 56.910 58.100 0.081 0.000 1.031 437 Y CB 1.127 39.655 38.460 0.114 0.000 1.246 437 Y HN 0.079 nan 8.280 nan 0.000 0.449 438 V N 3.898 123.933 119.914 0.202 0.000 2.495 438 V HA 0.497 4.677 4.120 0.099 0.000 0.298 438 V C -0.681 175.487 176.094 0.124 0.000 1.031 438 V CA -0.625 61.735 62.300 0.099 0.000 0.871 438 V CB 1.545 33.371 31.823 0.005 0.000 0.988 438 V HN 0.917 nan 8.190 nan 0.000 0.432 439 Q N 1.978 121.856 119.800 0.131 0.000 2.397 439 Q HA 0.444 4.843 4.340 0.099 0.000 0.275 439 Q C -1.535 174.476 176.000 0.019 0.000 1.090 439 Q CA -0.750 55.119 55.803 0.111 0.000 0.809 439 Q CB 2.467 31.333 28.738 0.213 0.000 1.362 439 Q HN 0.838 nan 8.270 nan 0.000 0.431 440 D N 2.824 123.187 120.400 -0.061 0.000 2.295 440 D HA 0.173 4.872 4.640 0.099 0.000 0.248 440 D C 0.494 176.651 176.300 -0.239 0.000 1.154 440 D CA -0.257 53.661 54.000 -0.136 0.000 0.857 440 D CB 0.717 41.421 40.800 -0.160 0.000 1.117 440 D HN 0.609 nan 8.370 nan 0.000 0.468 441 I N 0.948 121.392 120.570 -0.210 0.000 4.018 441 I HA 0.246 4.475 4.170 0.099 0.000 0.337 441 I C 1.808 177.407 176.117 -0.863 0.000 1.327 441 I CA -0.609 60.452 61.300 -0.400 0.000 1.100 441 I CB 0.153 38.104 38.000 -0.082 0.000 1.025 441 I HN 0.215 nan 8.210 nan 0.000 0.396 442 K N 2.426 122.446 120.400 -0.633 0.000 2.074 442 K HA -0.105 4.275 4.320 0.099 0.000 0.209 442 K C -0.560 175.696 176.600 -0.573 0.000 1.048 442 K CA 2.102 58.012 56.287 -0.628 0.000 0.926 442 K CB -0.935 31.476 32.500 -0.148 0.000 0.713 442 K HN 0.277 nan 8.250 nan 0.000 0.444 443 P HA -0.146 nan 4.420 nan 0.000 0.218 443 P C 0.607 177.705 177.300 -0.335 0.000 1.146 443 P CA 1.157 64.000 63.100 -0.427 0.000 0.813 443 P CB -0.025 31.359 31.700 -0.527 0.000 0.778 444 F N -2.341 117.428 119.950 -0.301 0.000 2.456 444 F HA 0.054 4.638 4.527 0.094 0.000 0.298 444 F C 1.970 177.733 175.800 -0.062 0.000 1.104 444 F CA 0.341 58.220 58.000 -0.201 0.000 1.435 444 F CB -1.677 37.182 39.000 -0.235 0.000 1.078 444 F HN -0.063 nan 8.300 nan 0.000 0.546 445 F N 0.275 120.253 119.950 0.046 0.000 2.451 445 F HA -0.132 4.470 4.527 0.125 0.000 0.299 445 F C 1.906 177.696 175.800 -0.016 0.000 1.101 445 F CA 0.081 58.067 58.000 -0.024 0.000 1.436 445 F CB -0.225 38.720 39.000 -0.091 0.000 1.074 445 F HN -0.068 nan 8.300 nan 0.000 0.553 446 E N 0.575 120.866 120.200 0.152 0.000 2.216 446 E HA -0.055 4.355 4.350 0.099 0.000 0.192 446 E C 1.986 178.630 176.600 0.073 0.000 0.988 446 E CA 0.695 57.146 56.400 0.085 0.000 0.834 446 E CB -0.347 29.380 29.700 0.045 0.000 0.772 446 E HN 0.412 nan 8.360 nan 0.000 0.479 447 L N 0.791 122.069 121.223 0.093 0.000 2.599 447 L HA 0.016 4.415 4.340 0.099 0.000 0.230 447 L C 1.697 178.596 176.870 0.049 0.000 1.141 447 L CA 0.138 55.018 54.840 0.067 0.000 0.877 447 L CB -0.247 41.859 42.059 0.080 0.000 1.009 447 L HN 0.009 nan 8.230 nan 0.000 0.447 448 D N 1.209 121.645 120.400 0.059 0.000 2.149 448 D HA -0.222 4.477 4.640 0.099 0.000 0.194 448 D C 2.208 178.516 176.300 0.012 0.000 1.001 448 D CA 1.988 56.006 54.000 0.030 0.000 0.849 448 D CB 0.178 40.992 40.800 0.023 0.000 0.939 448 D HN 0.366 nan 8.370 nan 0.000 0.449 449 S N -0.749 114.960 115.700 0.015 0.000 2.399 449 S HA -0.086 4.444 4.470 0.099 0.000 0.231 449 S C 1.112 175.715 174.600 0.004 0.000 1.022 449 S CA 0.491 58.695 58.200 0.007 0.000 0.983 449 S CB -0.160 63.045 63.200 0.009 0.000 0.803 449 S HN 0.329 nan 8.310 nan 0.000 0.480 450 E N 0.000 120.204 120.200 0.007 0.000 2.725 450 E HA 0.000 4.410 4.350 0.099 0.000 0.291 450 E CA 0.000 56.401 56.400 0.002 0.000 0.976 450 E CB 0.000 29.703 29.700 0.005 0.000 0.812 450 E HN 0.000 nan 8.360 nan 0.000 0.440