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 1khx_1_A DATA FIRST_RESID 265 DATA SEQUENCE PVTYSEPAFW CSIAYYELNQ RVGETFHASQ PSLTVDGFTD PSNSERFCLG DATA SEQUENCE LLSNVNRNAT VEMTRRHIGR GVRLYYIGGE VFAECLSDSA IFVQSPNCNQ DATA SEQUENCE RYGWHPATVC KIPPGCNLKI FNNQEFAALL AQSVNQGFEA VYQLTRMCTI DATA SEQUENCE RMSFVKGWGA EYRRQTVTST PCWIELHLNG PLQWLDKVLT QMGSPSVRCS DATA SEQUENCE XM 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 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P C 0.000 177.300 177.300 0.000 0.000 1.155 265 P CA 0.000 63.107 63.100 0.011 0.000 0.800 265 P CB 0.000 31.720 31.700 0.034 0.000 0.726 266 V N -0.077 119.820 119.914 -0.028 0.000 2.811 266 V HA 0.293 4.413 4.120 -0.000 0.000 0.302 266 V C 0.580 176.589 176.094 -0.141 0.000 1.063 266 V CA -0.078 62.154 62.300 -0.113 0.000 1.088 266 V CB 0.618 32.303 31.823 -0.229 0.000 0.982 266 V HN 0.684 nan 8.190 nan 0.000 0.485 267 T N 4.272 118.713 114.554 -0.188 0.000 2.916 267 T HA 0.372 4.722 4.350 -0.000 0.000 0.303 267 T C -0.624 173.859 174.700 -0.362 0.000 1.025 267 T CA 0.563 62.577 62.100 -0.143 0.000 1.142 267 T CB -0.125 68.675 68.868 -0.113 0.000 0.947 267 T HN 0.515 nan 8.240 nan 0.000 0.544 268 Y N 0.667 120.933 120.300 -0.057 0.000 2.536 268 Y HA 0.529 5.079 4.550 -0.000 0.000 0.347 268 Y C 0.414 176.275 175.900 -0.064 0.000 1.000 268 Y CA -1.045 57.013 58.100 -0.069 0.000 1.051 268 Y CB 2.064 40.458 38.460 -0.111 0.000 1.259 268 Y HN 0.719 nan 8.280 nan 0.000 0.468 269 S N 0.474 116.233 115.700 0.098 0.000 2.526 269 S HA 0.392 4.862 4.470 -0.000 0.000 0.293 269 S C -0.920 173.703 174.600 0.038 0.000 1.092 269 S CA -1.144 57.081 58.200 0.041 0.000 0.980 269 S CB 1.740 64.946 63.200 0.010 0.000 1.048 269 S HN 0.720 nan 8.310 nan 0.000 0.483 270 E N 2.160 122.369 120.200 0.016 0.000 2.465 270 E HA 0.151 4.501 4.350 -0.000 0.000 0.260 270 E C -2.129 174.486 176.600 0.025 0.000 0.980 270 E CA -1.133 55.277 56.400 0.016 0.000 0.927 270 E CB -0.035 29.675 29.700 0.017 0.000 0.934 270 E HN 0.402 nan 8.360 nan 0.000 0.459 271 P HA -0.012 nan 4.420 nan 0.000 0.264 271 P C -0.452 176.856 177.300 0.012 0.000 1.193 271 P CA 0.110 63.249 63.100 0.065 0.000 0.763 271 P CB 1.173 32.945 31.700 0.120 0.000 0.810 272 A N 2.961 125.722 122.820 -0.099 0.000 2.066 272 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 272 A C 0.329 177.602 177.584 -0.518 0.000 1.157 272 A CA 0.910 52.729 52.037 -0.364 0.000 0.670 272 A CB -0.603 18.036 19.000 -0.602 0.000 0.804 272 A HN 0.511 nan 8.150 nan 0.000 0.453 273 F N -0.714 119.287 119.950 0.085 0.000 2.477 273 F HA 0.303 4.830 4.527 -0.000 0.000 0.335 273 F C 1.060 176.953 175.800 0.156 0.000 1.130 273 F CA -1.328 56.735 58.000 0.106 0.000 0.948 273 F CB 1.050 40.067 39.000 0.029 0.000 1.154 273 F HN 0.437 nan 8.300 nan 0.000 0.439 274 W N 2.336 123.771 121.300 0.225 0.000 2.519 274 W HA 0.183 4.843 4.660 -0.000 0.000 0.266 274 W C -0.155 176.421 176.519 0.095 0.000 1.253 274 W CA 0.046 57.458 57.345 0.112 0.000 1.274 274 W CB -1.014 28.489 29.460 0.072 0.000 1.114 274 W HN 0.510 nan 8.180 nan 0.000 0.596 275 C N 0.782 119.864 119.300 -0.364 0.000 3.311 275 C HA 0.767 5.227 4.460 -0.000 0.000 0.325 275 C C -0.137 174.666 174.990 -0.312 0.000 1.352 275 C CA -0.453 58.297 59.018 -0.446 0.000 1.308 275 C CB 1.444 28.614 27.740 -0.950 0.000 1.619 275 C HN 0.336 nan 8.230 nan 0.000 0.469 276 S N 0.668 116.219 115.700 -0.248 0.000 2.542 276 S HA 0.877 5.347 4.470 -0.000 0.000 0.293 276 S C -1.157 173.259 174.600 -0.307 0.000 1.089 276 S CA -0.585 57.404 58.200 -0.353 0.000 0.961 276 S CB 1.175 64.192 63.200 -0.305 0.000 1.062 276 S HN 0.928 nan 8.310 nan 0.000 0.483 277 I N 1.604 121.988 120.570 -0.311 0.000 2.533 277 I HA 0.662 4.832 4.170 -0.000 0.000 0.290 277 I C -0.302 175.756 176.117 -0.097 0.000 1.056 277 I CA -1.018 60.204 61.300 -0.129 0.000 1.057 277 I CB 2.067 40.097 38.000 0.049 0.000 1.240 277 I HN 0.909 nan 8.210 nan 0.000 0.423 278 A N 5.442 128.257 122.820 -0.008 0.000 2.331 278 A HA 0.643 4.963 4.320 -0.000 0.000 0.320 278 A C -1.474 176.193 177.584 0.139 0.000 1.138 278 A CA -0.400 51.644 52.037 0.012 0.000 0.790 278 A CB 0.976 19.933 19.000 -0.073 0.000 1.206 278 A HN 0.633 nan 8.150 nan 0.000 0.470 279 Y N 2.260 122.523 120.300 -0.060 0.000 2.334 279 Y HA 0.682 5.232 4.550 -0.000 0.000 0.328 279 Y C -1.535 174.082 175.900 -0.472 0.000 1.130 279 Y CA -0.908 57.095 58.100 -0.162 0.000 1.163 279 Y CB 0.892 39.256 38.460 -0.160 0.000 1.207 279 Y HN 0.605 nan 8.280 nan 0.000 0.471 280 Y N 2.180 121.667 120.300 -1.355 0.000 2.553 280 Y HA 0.465 5.015 4.550 -0.000 0.000 0.347 280 Y C -0.839 174.294 175.900 -1.278 0.000 1.019 280 Y CA -1.377 55.904 58.100 -1.365 0.000 1.032 280 Y CB 2.138 39.490 38.460 -1.845 0.000 1.284 280 Y HN 0.509 nan 8.280 nan 0.000 0.466 281 E N 3.307 123.179 120.200 -0.547 0.000 2.220 281 E HA 0.549 4.899 4.350 -0.000 0.000 0.256 281 E C -0.529 176.059 176.600 -0.019 0.000 0.881 281 E CA -0.291 55.955 56.400 -0.257 0.000 0.766 281 E CB 1.394 30.965 29.700 -0.216 0.000 1.187 281 E HN 0.655 nan 8.360 nan 0.000 0.419 282 L N 1.608 122.915 121.223 0.139 0.000 6.267 282 L HA -0.411 3.929 4.340 -0.000 0.000 0.053 282 L C 1.182 178.221 176.870 0.280 0.000 2.435 282 L CA 1.608 56.546 54.840 0.163 0.000 1.548 282 L CB -0.999 41.097 42.059 0.061 0.000 2.870 282 L HN 0.685 nan 8.230 nan 0.000 1.048 283 N N 0.247 119.046 118.700 0.165 0.000 2.251 283 N HA 0.052 4.792 4.740 -0.000 0.000 0.217 283 N C -0.047 175.583 175.510 0.201 0.000 1.124 283 N CA 0.188 53.360 53.050 0.204 0.000 0.843 283 N CB 0.548 39.096 38.487 0.103 0.000 1.024 283 N HN 0.399 nan 8.380 nan 0.000 0.501 284 Q N 1.065 120.939 119.800 0.123 0.000 2.316 284 Q HA 0.276 4.616 4.340 -0.000 0.000 0.264 284 Q C -0.868 175.019 176.000 -0.188 0.000 0.987 284 Q CA -0.731 55.073 55.803 0.002 0.000 0.852 284 Q CB 2.748 31.461 28.738 -0.042 0.000 1.287 284 Q HN 0.165 nan 8.270 nan 0.000 0.448 285 R N 1.561 121.854 120.500 -0.344 0.000 2.491 285 R HA 0.328 4.668 4.340 -0.000 0.000 0.283 285 R C -1.316 174.724 176.300 -0.433 0.000 1.072 285 R CA 0.142 55.797 56.100 -0.741 0.000 1.048 285 R CB 0.427 30.351 30.300 -0.626 0.000 0.983 285 R HN 0.292 nan 8.270 nan 0.000 0.450 286 V N 4.699 124.353 119.914 -0.432 0.000 2.577 286 V HA 0.759 4.879 4.120 -0.000 0.000 0.303 286 V C 0.271 176.369 176.094 0.007 0.000 1.042 286 V CA 0.046 62.251 62.300 -0.158 0.000 0.872 286 V CB 1.228 32.993 31.823 -0.097 0.000 0.998 286 V HN 1.076 nan 8.190 nan 0.000 0.423 287 G N 4.607 113.415 108.800 0.013 0.000 2.795 287 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.664 287 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.664 287 G C -0.563 174.353 174.900 0.027 0.000 1.381 287 G CA -0.422 44.715 45.100 0.062 0.000 0.853 287 G HN 0.763 nan 8.290 nan 0.000 0.545 288 E N -0.388 119.838 120.200 0.043 0.000 2.345 288 E HA 0.497 4.847 4.350 -0.000 0.000 0.259 288 E C 0.507 177.069 176.600 -0.063 0.000 1.117 288 E CA -0.154 56.236 56.400 -0.017 0.000 0.913 288 E CB 0.564 30.253 29.700 -0.018 0.000 1.057 288 E HN 0.495 nan 8.360 nan 0.000 0.432 289 T N 1.577 116.038 114.554 -0.156 0.000 2.919 289 T HA 0.121 4.471 4.350 -0.000 0.000 0.302 289 T C -0.625 173.750 174.700 -0.543 0.000 1.031 289 T CA -0.061 61.841 62.100 -0.331 0.000 1.127 289 T CB 0.069 68.718 68.868 -0.364 0.000 0.952 289 T HN 0.244 nan 8.240 nan 0.000 0.540 290 F N 3.145 122.525 119.950 -0.949 0.000 2.420 290 F HA 0.432 4.959 4.527 -0.000 0.000 0.342 290 F C -0.088 175.132 175.800 -0.967 0.000 1.113 290 F CA -0.779 56.605 58.000 -1.026 0.000 1.059 290 F CB 0.783 38.767 39.000 -1.694 0.000 1.128 290 F HN 0.613 nan 8.300 nan 0.000 0.475 291 H N 4.197 122.559 119.070 -1.181 0.000 2.505 291 H HA 0.628 5.184 4.556 -0.000 0.000 0.338 291 H C -0.630 174.167 175.328 -0.886 0.000 1.057 291 H CA -0.712 54.724 56.048 -1.020 0.000 1.202 291 H CB 1.545 30.353 29.762 -1.590 0.000 1.466 291 H HN 0.761 nan 8.280 nan 0.000 0.499 292 A N 1.865 124.548 122.820 -0.227 0.000 2.260 292 A HA 0.373 4.692 4.320 -0.000 0.000 0.308 292 A C 0.867 178.726 177.584 0.459 0.000 1.254 292 A CA -0.256 51.849 52.037 0.113 0.000 0.874 292 A CB 0.305 19.346 19.000 0.068 0.000 1.153 292 A HN 0.849 nan 8.150 nan 0.000 0.527 293 S N 1.601 117.578 115.700 0.463 0.000 2.511 293 S HA 0.130 4.600 4.470 -0.000 0.000 0.214 293 S C 0.389 175.198 174.600 0.349 0.000 0.997 293 S CA -0.146 58.252 58.200 0.329 0.000 0.908 293 S CB 0.130 63.407 63.200 0.129 0.000 0.803 293 S HN 0.670 nan 8.310 nan 0.000 0.504 294 Q N 1.217 121.275 119.800 0.431 0.000 2.266 294 Q HA 0.445 4.785 4.340 -0.000 0.000 0.261 294 Q C -2.415 173.846 176.000 0.435 0.000 0.985 294 Q CA -2.494 53.511 55.803 0.338 0.000 0.873 294 Q CB 1.191 30.085 28.738 0.260 0.000 1.306 294 Q HN 0.008 nan 8.270 nan 0.000 0.447 295 P HA -0.067 nan 4.420 nan 0.000 0.226 295 P C -0.035 177.195 177.300 -0.117 0.000 1.146 295 P CA 1.040 63.891 63.100 -0.415 0.000 0.773 295 P CB 0.507 31.792 31.700 -0.693 0.000 0.772 296 S N -0.423 115.389 115.700 0.185 0.000 2.571 296 S HA 0.695 5.165 4.470 -0.000 0.000 0.284 296 S C -1.174 173.640 174.600 0.357 0.000 1.128 296 S CA -0.769 57.603 58.200 0.286 0.000 0.970 296 S CB 0.252 63.519 63.200 0.113 0.000 1.039 296 S HN -0.012 nan 8.310 nan 0.000 0.485 297 L N 1.330 122.801 121.223 0.413 0.000 2.568 297 L HA 0.900 5.240 4.340 -0.000 0.000 0.257 297 L C -1.002 176.024 176.870 0.260 0.000 1.024 297 L CA -0.758 54.282 54.840 0.333 0.000 0.854 297 L CB 1.924 44.223 42.059 0.399 0.000 1.460 297 L HN 0.452 nan 8.230 nan 0.000 0.409 298 T N 0.723 115.377 114.554 0.166 0.000 2.876 298 T HA 0.636 4.986 4.350 -0.000 0.000 0.289 298 T C -0.897 173.830 174.700 0.045 0.000 1.014 298 T CA -0.462 61.717 62.100 0.133 0.000 0.986 298 T CB 2.103 71.042 68.868 0.119 0.000 1.021 298 T HN 0.476 nan 8.240 nan 0.000 0.458 299 V N 4.435 124.385 119.914 0.059 0.000 2.328 299 V HA 0.464 4.584 4.120 -0.000 0.000 0.278 299 V C -0.380 175.632 176.094 -0.136 0.000 1.021 299 V CA -0.776 61.498 62.300 -0.043 0.000 0.838 299 V CB 0.891 32.781 31.823 0.111 0.000 0.999 299 V HN 1.026 nan 8.190 nan 0.000 0.447 300 D N 3.163 123.392 120.400 -0.285 0.000 2.585 300 D HA 0.548 5.188 4.640 -0.000 0.000 0.254 300 D C 0.868 176.778 176.300 -0.649 0.000 1.067 300 D CA -0.319 53.426 54.000 -0.424 0.000 1.090 300 D CB 1.735 42.391 40.800 -0.240 0.000 1.408 300 D HN 0.377 nan 8.370 nan 0.000 0.554 301 G N -1.093 107.177 108.800 -0.882 0.000 3.371 301 G HA2 0.228 4.188 3.960 -0.000 0.000 0.248 301 G HA3 0.228 4.188 3.960 -0.000 0.000 0.248 301 G C -0.342 174.159 174.900 -0.666 0.000 1.161 301 G CA -0.238 44.387 45.100 -0.792 0.000 0.796 301 G HN 0.197 nan 8.290 nan 0.000 0.539 302 F N 0.310 120.141 119.950 -0.199 0.000 2.282 302 F HA 0.447 4.974 4.527 -0.000 0.000 0.289 302 F C 1.749 177.473 175.800 -0.126 0.000 0.959 302 F CA -0.225 57.693 58.000 -0.138 0.000 1.129 302 F CB 0.181 39.121 39.000 -0.099 0.000 1.864 302 F HN -0.051 nan 8.300 nan 0.000 0.569 303 T N -3.370 111.279 114.554 0.158 0.000 3.337 303 T HA 0.164 4.514 4.350 -0.000 0.000 0.299 303 T C -0.526 174.202 174.700 0.046 0.000 0.998 303 T CA -0.411 61.721 62.100 0.055 0.000 0.948 303 T CB -0.577 68.312 68.868 0.036 0.000 1.170 303 T HN 0.281 nan 8.240 nan 0.000 0.508 304 D N 3.575 124.012 120.400 0.061 0.000 2.343 304 D HA 0.231 4.871 4.640 -0.000 0.000 0.255 304 D C -1.349 174.994 176.300 0.072 0.000 1.187 304 D CA -2.044 51.990 54.000 0.056 0.000 0.875 304 D CB 1.903 42.739 40.800 0.060 0.000 1.136 304 D HN 0.127 nan 8.370 nan 0.000 0.469 305 P HA 0.054 nan 4.420 nan 0.000 0.261 305 P C 0.094 177.451 177.300 0.094 0.000 1.268 305 P CA 0.100 63.249 63.100 0.082 0.000 0.833 305 P CB 0.300 32.035 31.700 0.057 0.000 1.231 306 S N -1.685 114.067 115.700 0.087 0.000 2.843 306 S HA 0.198 4.668 4.470 -0.000 0.000 0.249 306 S C 0.226 174.887 174.600 0.101 0.000 1.047 306 S CA -0.607 57.645 58.200 0.086 0.000 1.042 306 S CB -0.721 62.514 63.200 0.059 0.000 0.936 306 S HN -0.123 nan 8.310 nan 0.000 0.531 307 N N 2.267 121.047 118.700 0.133 0.000 2.444 307 N HA 0.227 4.967 4.740 -0.000 0.000 0.262 307 N C 1.003 176.644 175.510 0.218 0.000 0.974 307 N CA 0.108 53.246 53.050 0.145 0.000 0.933 307 N CB 2.001 40.565 38.487 0.129 0.000 1.137 307 N HN 0.319 nan 8.380 nan 0.000 0.498 308 S N 2.530 118.347 115.700 0.195 0.000 2.500 308 S HA -0.074 4.396 4.470 -0.000 0.000 0.239 308 S C 0.678 175.495 174.600 0.360 0.000 0.989 308 S CA 0.937 59.277 58.200 0.233 0.000 0.951 308 S CB -0.127 63.169 63.200 0.160 0.000 0.759 308 S HN 0.705 nan 8.310 nan 0.000 0.523 309 E N 0.346 120.729 120.200 0.304 0.000 2.501 309 E HA 0.246 4.596 4.350 -0.000 0.000 0.201 309 E C -0.157 176.594 176.600 0.251 0.000 1.016 309 E CA -0.158 56.425 56.400 0.305 0.000 0.920 309 E CB 0.431 30.256 29.700 0.209 0.000 1.023 309 E HN 0.438 nan 8.360 nan 0.000 0.474 310 R N 0.931 121.572 120.500 0.235 0.000 2.538 310 R HA 0.300 4.640 4.340 -0.000 0.000 0.292 310 R C -1.359 174.914 176.300 -0.045 0.000 1.008 310 R CA -0.472 55.676 56.100 0.080 0.000 0.896 310 R CB 1.690 32.051 30.300 0.102 0.000 1.187 310 R HN 0.038 nan 8.270 nan 0.000 0.440 311 F N 4.118 123.717 119.950 -0.584 0.000 2.303 311 F HA 0.285 4.812 4.527 -0.000 0.000 0.368 311 F C -0.406 175.176 175.800 -0.363 0.000 1.105 311 F CA -0.882 56.660 58.000 -0.763 0.000 1.153 311 F CB 0.624 38.937 39.000 -1.146 0.000 1.362 311 F HN 0.481 nan 8.300 nan 0.000 0.511 312 C N 7.627 126.895 119.300 -0.054 0.000 2.227 312 C HA 0.204 4.664 4.460 -0.000 0.000 0.333 312 C C 1.698 176.466 174.990 -0.369 0.000 1.145 312 C CA -0.595 58.308 59.018 -0.191 0.000 1.643 312 C CB -0.639 27.084 27.740 -0.028 0.000 2.185 312 C HN 0.913 nan 8.230 nan 0.000 0.497 313 L N 2.538 123.372 121.223 -0.647 0.000 2.291 313 L HA 0.039 4.379 4.340 -0.000 0.000 0.214 313 L C 2.538 179.101 176.870 -0.510 0.000 1.120 313 L CA 1.190 55.547 54.840 -0.805 0.000 0.799 313 L CB -0.577 40.801 42.059 -1.136 0.000 0.925 313 L HN 0.916 nan 8.230 nan 0.000 0.446 314 G N 1.420 110.000 108.800 -0.366 0.000 2.443 314 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 314 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 314 G C 1.475 176.294 174.900 -0.136 0.000 1.131 314 G CA 0.757 45.721 45.100 -0.228 0.000 0.775 314 G HN 0.440 nan 8.290 nan 0.000 0.547 315 L N -1.085 120.067 121.223 -0.118 0.000 2.558 315 L HA 0.454 4.794 4.340 -0.000 0.000 0.225 315 L C 0.825 177.661 176.870 -0.057 0.000 1.128 315 L CA -0.028 54.776 54.840 -0.060 0.000 0.868 315 L CB -0.453 41.592 42.059 -0.024 0.000 1.006 315 L HN -0.088 nan 8.230 nan 0.000 0.454 316 L N 1.180 122.343 121.223 -0.100 0.000 2.418 316 L HA 0.246 4.586 4.340 -0.000 0.000 0.274 316 L C 0.445 177.299 176.870 -0.025 0.000 1.135 316 L CA 0.056 54.861 54.840 -0.058 0.000 0.870 316 L CB 0.462 42.462 42.059 -0.098 0.000 1.154 316 L HN 0.169 nan 8.230 nan 0.000 0.462 317 S N 3.244 118.942 115.700 -0.005 0.000 2.646 317 S HA 0.350 4.820 4.470 -0.000 0.000 0.276 317 S C -0.120 174.485 174.600 0.009 0.000 1.222 317 S CA -0.715 57.484 58.200 -0.000 0.000 1.014 317 S CB 1.274 64.473 63.200 -0.002 0.000 0.991 317 S HN 0.735 nan 8.310 nan 0.000 0.533 318 N N 0.576 119.279 118.700 0.005 0.000 2.875 318 N HA 0.107 4.847 4.740 -0.000 0.000 0.253 318 N C 0.397 175.906 175.510 -0.002 0.000 1.296 318 N CA -0.223 52.827 53.050 0.000 0.000 0.816 318 N CB 0.714 39.204 38.487 0.004 0.000 1.504 318 N HN 0.380 nan 8.380 nan 0.000 0.582 319 V N 0.578 120.490 119.914 -0.004 0.000 2.688 319 V HA -0.126 3.994 4.120 -0.000 0.000 0.256 319 V C 1.041 177.133 176.094 -0.003 0.000 1.084 319 V CA 1.523 63.821 62.300 -0.003 0.000 1.103 319 V CB -0.584 31.237 31.823 -0.004 0.000 0.688 319 V HN 0.625 nan 8.190 nan 0.000 0.480 320 N N 0.003 118.699 118.700 -0.006 0.000 2.336 320 N HA 0.119 4.859 4.740 -0.000 0.000 0.189 320 N C 0.881 176.389 175.510 -0.004 0.000 1.113 320 N CA -0.285 52.762 53.050 -0.006 0.000 0.858 320 N CB 0.037 38.519 38.487 -0.009 0.000 0.970 320 N HN 0.501 nan 8.380 nan 0.000 0.471 321 R N 2.517 123.016 120.500 -0.002 0.000 2.640 321 R HA -0.012 4.328 4.340 -0.000 0.000 0.270 321 R C -0.109 176.195 176.300 0.006 0.000 1.024 321 R CA 0.123 56.225 56.100 0.003 0.000 1.085 321 R CB 0.328 30.633 30.300 0.008 0.000 0.963 321 R HN 0.259 nan 8.270 nan 0.000 0.426 322 N N 3.005 121.710 118.700 0.008 0.000 2.476 322 N HA 0.134 4.874 4.740 -0.000 0.000 0.276 322 N C 0.264 175.783 175.510 0.015 0.000 1.204 322 N CA -0.116 52.940 53.050 0.010 0.000 0.974 322 N CB 1.329 39.821 38.487 0.010 0.000 1.204 322 N HN 0.554 nan 8.380 nan 0.000 0.543 323 A N 0.633 123.462 122.820 0.015 0.000 1.902 323 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 323 A C 2.069 179.669 177.584 0.026 0.000 1.181 323 A CA 1.988 54.036 52.037 0.019 0.000 0.623 323 A CB -1.289 17.721 19.000 0.017 0.000 0.818 323 A HN 0.816 nan 8.150 nan 0.000 0.443 324 T N -0.279 114.289 114.554 0.023 0.000 2.684 324 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 324 T C 1.881 176.605 174.700 0.039 0.000 1.036 324 T CA 1.682 63.798 62.100 0.028 0.000 1.148 324 T CB -0.446 68.434 68.868 0.020 0.000 0.863 324 T HN 0.168 nan 8.240 nan 0.000 0.436 325 V N 1.330 121.266 119.914 0.037 0.000 2.295 325 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 325 V C 2.594 178.719 176.094 0.052 0.000 1.049 325 V CA 1.979 64.309 62.300 0.050 0.000 1.024 325 V CB -0.630 31.216 31.823 0.039 0.000 0.648 325 V HN 0.428 nan 8.190 nan 0.000 0.447 326 E N 0.376 120.599 120.200 0.038 0.000 2.058 326 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 326 E C 2.198 178.823 176.600 0.043 0.000 0.997 326 E CA 2.282 58.700 56.400 0.030 0.000 0.801 326 E CB -0.475 29.238 29.700 0.021 0.000 0.746 326 E HN 0.519 nan 8.360 nan 0.000 0.450 327 M N -0.300 119.336 119.600 0.060 0.000 2.082 327 M HA -0.204 4.276 4.480 -0.000 0.000 0.258 327 M C 1.860 178.260 176.300 0.167 0.000 1.069 327 M CA 2.443 57.804 55.300 0.100 0.000 1.102 327 M CB -0.398 32.251 32.600 0.080 0.000 1.336 327 M HN 0.155 nan 8.290 nan 0.000 0.404 328 T N 0.395 115.022 114.554 0.122 0.000 2.821 328 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 328 T C 1.695 176.466 174.700 0.118 0.000 1.046 328 T CA 1.485 63.670 62.100 0.141 0.000 1.139 328 T CB -0.361 68.572 68.868 0.109 0.000 0.871 328 T HN 0.486 nan 8.240 nan 0.000 0.454 329 R N 0.891 121.423 120.500 0.052 0.000 2.127 329 R HA -0.006 4.334 4.340 -0.000 0.000 0.238 329 R C 2.539 178.778 176.300 -0.103 0.000 1.134 329 R CA 1.086 57.158 56.100 -0.047 0.000 0.975 329 R CB -0.195 30.076 30.300 -0.048 0.000 0.865 329 R HN 0.370 nan 8.270 nan 0.000 0.447 330 R N -0.786 119.685 120.500 -0.049 0.000 2.235 330 R HA -0.066 4.274 4.340 -0.000 0.000 0.213 330 R C 0.902 177.038 176.300 -0.274 0.000 1.059 330 R CA 0.963 56.972 56.100 -0.151 0.000 0.997 330 R CB -0.042 30.171 30.300 -0.145 0.000 0.884 330 R HN 0.403 nan 8.270 nan 0.000 0.462 331 H N -0.678 118.353 119.070 -0.066 0.000 2.586 331 H HA 0.200 4.756 4.556 -0.000 0.000 0.273 331 H C 1.504 176.779 175.328 -0.089 0.000 0.997 331 H CA 0.035 56.056 56.048 -0.044 0.000 1.177 331 H CB 0.346 30.116 29.762 0.012 0.000 1.471 331 H HN 0.059 nan 8.280 nan 0.000 0.538 332 I N -0.208 120.280 120.570 -0.137 0.000 2.179 332 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 332 I C 2.059 177.976 176.117 -0.332 0.000 1.088 332 I CA 1.013 62.121 61.300 -0.320 0.000 1.357 332 I CB -0.506 37.089 38.000 -0.675 0.000 1.051 332 I HN 0.509 nan 8.210 nan 0.000 0.409 333 G N 1.092 109.616 108.800 -0.461 0.000 2.634 333 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.309 333 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.309 333 G C 0.905 175.457 174.900 -0.581 0.000 1.265 333 G CA 0.739 45.541 45.100 -0.498 0.000 0.998 333 G HN 0.334 nan 8.290 nan 0.000 0.551 334 R N 1.985 122.435 120.500 -0.085 0.000 2.293 334 R HA 0.244 4.584 4.340 -0.000 0.000 0.219 334 R C 2.200 178.493 176.300 -0.011 0.000 1.091 334 R CA 1.402 57.546 56.100 0.073 0.000 1.004 334 R CB -0.721 29.672 30.300 0.156 0.000 0.865 334 R HN 1.815 nan 8.270 nan 0.000 0.469 335 G N 0.571 109.327 108.800 -0.073 0.000 2.611 335 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.301 335 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.301 335 G C -0.322 174.721 174.900 0.240 0.000 1.233 335 G CA 0.072 45.199 45.100 0.045 0.000 0.993 335 G HN 0.285 nan 8.290 nan 0.000 0.553 336 V N 1.301 121.405 119.914 0.317 0.000 2.680 336 V HA 0.771 4.891 4.120 -0.000 0.000 0.309 336 V C 0.361 176.599 176.094 0.239 0.000 1.052 336 V CA -0.146 62.316 62.300 0.270 0.000 0.908 336 V CB 1.677 33.656 31.823 0.260 0.000 1.001 336 V HN 0.990 nan 8.190 nan 0.000 0.431 337 R N 5.812 126.468 120.500 0.259 0.000 2.294 337 R HA 0.645 4.985 4.340 -0.000 0.000 0.319 337 R C -1.640 174.920 176.300 0.433 0.000 0.984 337 R CA -0.572 55.718 56.100 0.318 0.000 0.861 337 R CB 1.067 31.542 30.300 0.292 0.000 1.104 337 R HN 0.775 nan 8.270 nan 0.000 0.451 338 L N 6.478 127.973 121.223 0.453 0.000 2.333 338 L HA 0.547 4.887 4.340 -0.000 0.000 0.280 338 L C -1.086 176.188 176.870 0.673 0.000 1.004 338 L CA -0.965 54.160 54.840 0.476 0.000 0.820 338 L CB 1.300 43.603 42.059 0.407 0.000 1.247 338 L HN 0.715 nan 8.230 nan 0.000 0.416 339 Y N 1.959 122.526 120.300 0.444 0.000 2.638 339 Y HA 0.684 5.234 4.550 -0.000 0.000 0.335 339 Y C -1.364 174.664 175.900 0.213 0.000 1.155 339 Y CA -1.643 56.609 58.100 0.254 0.000 1.046 339 Y CB 1.259 39.792 38.460 0.123 0.000 1.303 339 Y HN 0.442 nan 8.280 nan 0.000 0.460 340 Y N 0.968 121.226 120.300 -0.070 0.000 2.462 340 Y HA 0.873 5.423 4.550 -0.000 0.000 0.346 340 Y C -1.793 174.153 175.900 0.077 0.000 0.976 340 Y CA -1.942 56.109 58.100 -0.080 0.000 1.044 340 Y CB 1.691 39.901 38.460 -0.416 0.000 1.230 340 Y HN 0.556 nan 8.280 nan 0.000 0.455 341 I N 4.452 125.237 120.570 0.358 0.000 2.411 341 I HA 0.529 4.699 4.170 -0.000 0.000 0.284 341 I C 0.875 177.151 176.117 0.265 0.000 1.012 341 I CA 0.090 61.537 61.300 0.245 0.000 1.119 341 I CB 0.598 38.759 38.000 0.269 0.000 1.261 341 I HN 1.141 nan 8.210 nan 0.000 0.448 342 G N 5.789 114.718 108.800 0.216 0.000 2.591 342 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.298 342 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.298 342 G C 0.750 175.756 174.900 0.178 0.000 1.195 342 G CA 0.286 45.491 45.100 0.174 0.000 0.989 342 G HN 0.957 nan 8.290 nan 0.000 0.551 343 G N 0.627 109.484 108.800 0.096 0.000 3.434 343 G HA2 0.517 4.477 3.960 -0.000 0.000 0.258 343 G HA3 0.517 4.477 3.960 -0.000 0.000 0.258 343 G C 0.272 175.197 174.900 0.042 0.000 1.128 343 G CA 0.850 45.973 45.100 0.039 0.000 0.792 343 G HN 0.684 nan 8.290 nan 0.000 0.539 344 E N -0.008 120.239 120.200 0.078 0.000 2.199 344 E HA 0.504 4.854 4.350 -0.000 0.000 0.269 344 E C -1.127 175.422 176.600 -0.086 0.000 0.899 344 E CA -0.705 55.661 56.400 -0.056 0.000 0.772 344 E CB 3.006 32.641 29.700 -0.108 0.000 1.155 344 E HN -0.063 nan 8.360 nan 0.000 0.408 345 V N 3.294 123.063 119.914 -0.242 0.000 2.513 345 V HA 0.493 4.613 4.120 -0.000 0.000 0.299 345 V C -0.797 174.969 176.094 -0.547 0.000 1.035 345 V CA -0.674 61.534 62.300 -0.153 0.000 0.889 345 V CB 0.574 32.469 31.823 0.120 0.000 0.988 345 V HN 0.511 nan 8.190 nan 0.000 0.440 346 F N 1.558 121.350 119.950 -0.263 0.000 2.593 346 F HA 0.860 5.387 4.527 -0.000 0.000 0.320 346 F C 0.260 175.879 175.800 -0.302 0.000 1.060 346 F CA -0.878 56.907 58.000 -0.359 0.000 0.940 346 F CB 2.090 40.701 39.000 -0.648 0.000 1.268 346 F HN 0.551 nan 8.300 nan 0.000 0.475 347 A N 1.443 124.326 122.820 0.106 0.000 2.335 347 A HA 0.617 4.937 4.320 -0.000 0.000 0.304 347 A C -1.126 176.587 177.584 0.215 0.000 1.118 347 A CA -0.545 51.586 52.037 0.158 0.000 0.757 347 A CB 1.198 20.275 19.000 0.128 0.000 1.188 347 A HN 0.782 nan 8.150 nan 0.000 0.460 348 E N 1.753 122.124 120.200 0.285 0.000 2.187 348 E HA 0.379 4.729 4.350 -0.000 0.000 0.268 348 E C -1.099 175.613 176.600 0.188 0.000 0.896 348 E CA -0.544 56.010 56.400 0.257 0.000 0.766 348 E CB 1.494 31.392 29.700 0.331 0.000 1.142 348 E HN 0.678 nan 8.360 nan 0.000 0.408 349 C N 6.997 126.377 119.300 0.134 0.000 2.252 349 C HA 0.250 4.710 4.460 -0.000 0.000 0.342 349 C C 1.110 176.167 174.990 0.112 0.000 1.110 349 C CA -0.531 58.556 59.018 0.115 0.000 1.581 349 C CB -1.668 26.110 27.740 0.065 0.000 2.087 349 C HN 0.801 nan 8.230 nan 0.000 0.500 350 L N 4.514 125.813 121.223 0.128 0.000 2.341 350 L HA 0.138 4.478 4.340 -0.000 0.000 0.214 350 L C 1.861 178.790 176.870 0.098 0.000 1.115 350 L CA 0.986 55.890 54.840 0.107 0.000 0.820 350 L CB -0.932 41.195 42.059 0.113 0.000 0.944 350 L HN 0.693 nan 8.230 nan 0.000 0.452 351 S N -0.228 115.537 115.700 0.107 0.000 2.576 351 S HA -0.050 4.420 4.470 -0.000 0.000 0.272 351 S C 1.022 175.677 174.600 0.092 0.000 1.352 351 S CA -0.422 57.834 58.200 0.094 0.000 1.021 351 S CB 0.424 63.702 63.200 0.129 0.000 0.887 351 S HN 0.255 nan 8.310 nan 0.000 0.542 352 D N 1.555 122.009 120.400 0.090 0.000 2.347 352 D HA 0.126 4.766 4.640 -0.000 0.000 0.215 352 D C 0.186 176.548 176.300 0.102 0.000 0.976 352 D CA 0.616 54.670 54.000 0.091 0.000 0.884 352 D CB 0.136 40.993 40.800 0.095 0.000 0.915 352 D HN 0.296 nan 8.370 nan 0.000 0.526 353 S N -0.286 115.488 115.700 0.122 0.000 2.638 353 S HA 0.674 5.144 4.470 -0.000 0.000 0.298 353 S C 0.045 174.716 174.600 0.118 0.000 1.111 353 S CA -0.852 57.427 58.200 0.131 0.000 1.027 353 S CB 2.331 65.632 63.200 0.167 0.000 1.064 353 S HN 0.173 nan 8.310 nan 0.000 0.525 354 A N 1.728 124.600 122.820 0.087 0.000 2.296 354 A HA 0.719 5.039 4.320 -0.000 0.000 0.264 354 A C 0.038 177.610 177.584 -0.020 0.000 1.097 354 A CA -0.507 51.505 52.037 -0.042 0.000 0.811 354 A CB -0.179 18.689 19.000 -0.219 0.000 1.072 354 A HN 0.836 nan 8.150 nan 0.000 0.495 355 I N -3.228 117.221 120.570 -0.203 0.000 2.785 355 I HA 0.795 4.965 4.170 -0.000 0.000 0.302 355 I C -1.593 174.289 176.117 -0.392 0.000 1.069 355 I CA -0.807 60.433 61.300 -0.101 0.000 1.045 355 I CB 2.091 40.052 38.000 -0.065 0.000 1.236 355 I HN 0.376 nan 8.210 nan 0.000 0.429 356 F N 3.678 123.624 119.950 -0.007 0.000 2.477 356 F HA 0.637 5.164 4.527 -0.000 0.000 0.335 356 F C -0.228 175.583 175.800 0.019 0.000 1.130 356 F CA -0.855 57.119 58.000 -0.043 0.000 0.948 356 F CB 2.095 41.026 39.000 -0.115 0.000 1.154 356 F HN 0.134 nan 8.300 nan 0.000 0.439 357 V N 3.126 123.083 119.914 0.073 0.000 2.513 357 V HA 0.437 4.557 4.120 -0.000 0.000 0.299 357 V C -0.540 175.597 176.094 0.071 0.000 1.035 357 V CA -0.819 61.550 62.300 0.115 0.000 0.889 357 V CB 1.765 33.647 31.823 0.097 0.000 0.988 357 V HN 0.750 nan 8.190 nan 0.000 0.440 358 Q N 2.801 122.703 119.800 0.169 0.000 2.456 358 Q HA 0.467 4.807 4.340 -0.000 0.000 0.252 358 Q C -0.827 175.278 176.000 0.174 0.000 1.042 358 Q CA -0.095 55.798 55.803 0.150 0.000 0.766 358 Q CB 1.384 30.290 28.738 0.279 0.000 1.196 358 Q HN 0.770 nan 8.270 nan 0.000 0.504 359 S N 4.531 120.327 115.700 0.161 0.000 2.640 359 S HA 0.424 4.894 4.470 -0.000 0.000 0.320 359 S C -2.158 172.526 174.600 0.141 0.000 1.097 359 S CA -1.760 56.531 58.200 0.152 0.000 1.092 359 S CB 1.235 64.522 63.200 0.145 0.000 0.988 359 S HN 0.512 nan 8.310 nan 0.000 0.470 360 P HA -0.140 nan 4.420 nan 0.000 0.216 360 P C 1.541 178.879 177.300 0.063 0.000 1.150 360 P CA 0.802 63.967 63.100 0.109 0.000 0.837 360 P CB 0.083 31.848 31.700 0.109 0.000 0.786 361 N N -0.722 118.021 118.700 0.073 0.000 2.120 361 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 361 N C 1.787 177.210 175.510 -0.145 0.000 1.024 361 N CA 1.332 54.361 53.050 -0.034 0.000 0.852 361 N CB -0.808 37.663 38.487 -0.028 0.000 1.003 361 N HN 0.127 nan 8.380 nan 0.000 0.424 362 C N 1.409 120.662 119.300 -0.079 0.000 2.453 362 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 362 C C 2.492 177.353 174.990 -0.215 0.000 1.262 362 C CA 0.672 59.592 59.018 -0.164 0.000 1.718 362 C CB -1.492 26.272 27.740 0.039 0.000 2.031 362 C HN 0.454 nan 8.230 nan 0.000 0.480 363 N N 0.594 119.313 118.700 0.031 0.000 2.061 363 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 363 N C 1.781 177.244 175.510 -0.077 0.000 1.030 363 N CA 1.795 54.930 53.050 0.142 0.000 0.856 363 N CB -0.857 37.793 38.487 0.272 0.000 1.023 363 N HN 0.770 nan 8.380 nan 0.000 0.424 364 Q N 0.851 120.586 119.800 -0.108 0.000 2.124 364 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 364 Q C 2.158 177.990 176.000 -0.280 0.000 0.977 364 Q CA 1.051 56.767 55.803 -0.146 0.000 0.850 364 Q CB 0.056 28.728 28.738 -0.110 0.000 0.901 364 Q HN 0.262 nan 8.270 nan 0.000 0.429 365 R N -0.690 119.541 120.500 -0.448 0.000 2.105 365 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 365 R C 0.902 176.783 176.300 -0.699 0.000 1.135 365 R CA 1.749 57.471 56.100 -0.630 0.000 0.967 365 R CB -0.120 29.634 30.300 -0.910 0.000 0.861 365 R HN 0.451 nan 8.270 nan 0.000 0.442 366 Y N -1.289 118.670 120.300 -0.570 0.000 2.485 366 Y HA 0.255 4.805 4.550 -0.000 0.000 0.260 366 Y C 1.379 176.923 175.900 -0.594 0.000 1.173 366 Y CA -0.103 57.522 58.100 -0.792 0.000 1.252 366 Y CB 1.110 38.537 38.460 -1.722 0.000 1.123 366 Y HN 0.353 nan 8.280 nan 0.000 0.524 367 G N -0.663 107.992 108.800 -0.241 0.000 2.155 367 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 367 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 367 G C 0.020 174.994 174.900 0.123 0.000 0.983 367 G CA -0.142 44.926 45.100 -0.053 0.000 0.676 367 G HN 0.236 nan 8.290 nan 0.000 0.528 368 W N 0.233 121.585 121.300 0.088 0.000 2.086 368 W HA 0.514 5.174 4.660 -0.000 0.000 0.355 368 W C 1.089 177.663 176.519 0.090 0.000 1.313 368 W CA -1.174 56.227 57.345 0.094 0.000 1.358 368 W CB -0.194 29.335 29.460 0.114 0.000 1.166 368 W HN 0.177 nan 8.180 nan 0.000 0.630 369 H N 2.583 121.806 119.070 0.256 0.000 2.897 369 H HA -0.003 4.553 4.556 -0.000 0.000 0.347 369 H C -1.472 173.941 175.328 0.141 0.000 1.068 369 H CA -0.713 55.417 56.048 0.138 0.000 1.426 369 H CB 0.835 30.642 29.762 0.075 0.000 1.410 369 H HN -0.108 nan 8.280 nan 0.000 0.597 370 P HA -0.125 nan 4.420 nan 0.000 0.217 370 P C 0.531 178.014 177.300 0.305 0.000 1.148 370 P CA 2.227 65.439 63.100 0.187 0.000 0.828 370 P CB 0.131 31.854 31.700 0.037 0.000 0.783 371 A N -1.954 121.174 122.820 0.514 0.000 2.307 371 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 371 A C 0.795 178.409 177.584 0.050 0.000 1.228 371 A CA 0.235 52.396 52.037 0.207 0.000 0.857 371 A CB -1.119 17.939 19.000 0.098 0.000 0.897 371 A HN 0.076 nan 8.150 nan 0.000 0.495 372 T N 1.175 115.796 114.554 0.111 0.000 2.946 372 T HA 0.320 4.670 4.350 -0.000 0.000 0.311 372 T C 0.205 174.843 174.700 -0.104 0.000 1.063 372 T CA 0.798 62.888 62.100 -0.016 0.000 1.139 372 T CB 0.730 69.661 68.868 0.104 0.000 0.994 372 T HN 0.668 nan 8.240 nan 0.000 0.547 373 V N 1.057 120.802 119.914 -0.282 0.000 2.409 373 V HA 0.585 4.705 4.120 -0.000 0.000 0.291 373 V C 0.037 175.992 176.094 -0.232 0.000 1.020 373 V CA -1.211 60.843 62.300 -0.409 0.000 0.848 373 V CB 0.829 32.074 31.823 -0.963 0.000 0.990 373 V HN 1.011 nan 8.190 nan 0.000 0.430 374 C N 5.898 125.128 119.300 -0.116 0.000 2.295 374 C HA 0.548 5.008 4.460 -0.000 0.000 0.331 374 C C 0.373 175.301 174.990 -0.103 0.000 1.280 374 C CA -0.585 58.381 59.018 -0.086 0.000 1.746 374 C CB 0.463 28.247 27.740 0.073 0.000 2.328 374 C HN 1.135 nan 8.230 nan 0.000 0.521 375 K N 5.640 125.948 120.400 -0.154 0.000 2.276 375 K HA 0.431 4.751 4.320 -0.000 0.000 0.283 375 K C -0.676 175.750 176.600 -0.291 0.000 1.044 375 K CA -0.278 55.762 56.287 -0.412 0.000 0.944 375 K CB 0.403 32.719 32.500 -0.306 0.000 1.012 375 K HN 0.644 nan 8.250 nan 0.000 0.472 376 I N 7.347 127.707 120.570 -0.350 0.000 2.428 376 I HA 0.274 4.444 4.170 -0.000 0.000 0.279 376 I C -2.313 173.703 176.117 -0.167 0.000 1.040 376 I CA -3.020 58.183 61.300 -0.162 0.000 1.171 376 I CB 0.652 38.607 38.000 -0.075 0.000 1.312 376 I HN 0.469 nan 8.210 nan 0.000 0.470 377 P HA 0.198 nan 4.420 nan 0.000 0.272 377 P C -2.477 174.813 177.300 -0.016 0.000 1.240 377 P CA -1.150 61.909 63.100 -0.068 0.000 0.791 377 P CB -0.143 31.535 31.700 -0.036 0.000 0.978 378 P HA -0.013 nan 4.420 nan 0.000 0.262 378 P C 0.976 178.299 177.300 0.038 0.000 1.182 378 P CA 1.779 64.901 63.100 0.036 0.000 0.761 378 P CB -0.134 31.593 31.700 0.046 0.000 0.795 379 G N 1.203 110.033 108.800 0.050 0.000 2.225 379 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 379 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 379 G C 0.324 175.255 174.900 0.053 0.000 0.988 379 G CA -0.002 45.127 45.100 0.049 0.000 0.625 379 G HN 0.639 nan 8.290 nan 0.000 0.527 380 C N 0.813 120.144 119.300 0.051 0.000 2.325 380 C HA 0.812 5.272 4.460 -0.000 0.000 0.370 380 C C 0.476 175.522 174.990 0.092 0.000 1.217 380 C CA 0.035 59.089 59.018 0.059 0.000 2.254 380 C CB 1.016 28.777 27.740 0.036 0.000 2.282 380 C HN 0.952 nan 8.230 nan 0.000 0.564 381 N N -0.079 118.691 118.700 0.116 0.000 2.416 381 N HA 0.773 5.513 4.740 -0.000 0.000 0.276 381 N C -1.560 174.064 175.510 0.191 0.000 1.261 381 N CA -0.703 52.452 53.050 0.174 0.000 0.790 381 N CB 1.174 39.796 38.487 0.225 0.000 1.554 381 N HN 0.550 nan 8.380 nan 0.000 0.481 382 L N -0.710 120.650 121.223 0.228 0.000 2.445 382 L HA 0.524 4.864 4.340 -0.000 0.000 0.262 382 L C -0.933 176.064 176.870 0.213 0.000 0.974 382 L CA -0.646 54.327 54.840 0.221 0.000 0.822 382 L CB 2.102 44.261 42.059 0.167 0.000 1.339 382 L HN 0.781 nan 8.230 nan 0.000 0.409 383 K N 4.998 125.484 120.400 0.143 0.000 2.220 383 K HA 0.259 4.579 4.320 -0.000 0.000 0.283 383 K C 1.039 177.553 176.600 -0.143 0.000 1.098 383 K CA -0.111 56.034 56.287 -0.237 0.000 0.928 383 K CB 0.134 32.501 32.500 -0.221 0.000 1.214 383 K HN 0.774 nan 8.250 nan 0.000 0.442 384 I N 1.307 121.803 120.570 -0.123 0.000 3.251 384 I HA 0.214 4.384 4.170 -0.000 0.000 0.277 384 I C -0.288 175.874 176.117 0.075 0.000 1.268 384 I CA 0.109 61.417 61.300 0.014 0.000 1.449 384 I CB 0.021 38.062 38.000 0.069 0.000 1.083 384 I HN 0.315 nan 8.210 nan 0.000 0.464 385 F N 1.784 121.595 119.950 -0.231 0.000 2.650 385 F HA 0.481 5.008 4.527 -0.000 0.000 0.310 385 F C -1.629 174.024 175.800 -0.245 0.000 1.112 385 F CA -0.938 56.941 58.000 -0.202 0.000 0.986 385 F CB 1.425 40.335 39.000 -0.151 0.000 1.285 385 F HN -0.079 nan 8.300 nan 0.000 0.440 386 N N 4.875 123.063 118.700 -0.853 0.000 2.461 386 N HA 0.190 4.930 4.740 -0.000 0.000 0.284 386 N C -0.406 174.649 175.510 -0.759 0.000 1.049 386 N CA -0.246 52.458 53.050 -0.577 0.000 0.889 386 N CB 1.418 39.658 38.487 -0.410 0.000 1.365 386 N HN 0.781 nan 8.380 nan 0.000 0.499 387 N N 2.418 120.897 118.700 -0.368 0.000 2.166 387 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 387 N C 1.069 176.453 175.510 -0.209 0.000 1.019 387 N CA 1.518 54.454 53.050 -0.190 0.000 0.856 387 N CB 0.287 38.723 38.487 -0.085 0.000 0.993 387 N HN 0.672 nan 8.380 nan 0.000 0.426 388 Q N 0.625 120.299 119.800 -0.210 0.000 2.061 388 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 388 Q C 1.847 177.728 176.000 -0.198 0.000 0.984 388 Q CA 1.401 57.094 55.803 -0.184 0.000 0.846 388 Q CB -0.170 28.480 28.738 -0.148 0.000 0.902 388 Q HN 0.451 nan 8.270 nan 0.000 0.421 389 E N 0.153 120.212 120.200 -0.236 0.000 2.085 389 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 389 E C 1.677 178.160 176.600 -0.196 0.000 0.994 389 E CA 1.125 57.387 56.400 -0.231 0.000 0.801 389 E CB -0.180 29.347 29.700 -0.289 0.000 0.743 389 E HN 0.258 nan 8.360 nan 0.000 0.453 390 F N 1.329 121.051 119.950 -0.379 0.000 2.102 390 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 390 F C 2.159 177.848 175.800 -0.186 0.000 1.105 390 F CA 1.435 59.279 58.000 -0.259 0.000 1.239 390 F CB -0.534 38.346 39.000 -0.201 0.000 0.991 390 F HN -0.038 nan 8.300 nan 0.000 0.474 391 A N 0.552 123.190 122.820 -0.302 0.000 1.908 391 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 391 A C 2.431 179.824 177.584 -0.318 0.000 1.181 391 A CA 2.088 53.892 52.037 -0.387 0.000 0.627 391 A CB -1.629 17.184 19.000 -0.311 0.000 0.818 391 A HN 0.544 nan 8.150 nan 0.000 0.445 392 A N -0.793 121.881 122.820 -0.244 0.000 1.898 392 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 392 A C 2.127 179.592 177.584 -0.199 0.000 1.181 392 A CA 1.674 53.599 52.037 -0.187 0.000 0.620 392 A CB -0.558 18.351 19.000 -0.153 0.000 0.819 392 A HN 0.649 nan 8.150 nan 0.000 0.442 393 L N -0.783 120.295 121.223 -0.241 0.000 2.056 393 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 393 L C 2.230 178.944 176.870 -0.259 0.000 1.078 393 L CA 1.843 56.553 54.840 -0.216 0.000 0.749 393 L CB -0.558 41.387 42.059 -0.190 0.000 0.901 393 L HN 0.364 nan 8.230 nan 0.000 0.433 394 L N -0.130 120.840 121.223 -0.423 0.000 2.046 394 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 394 L C 2.502 179.247 176.870 -0.208 0.000 1.077 394 L CA 2.095 56.703 54.840 -0.387 0.000 0.747 394 L CB -1.114 40.603 42.059 -0.569 0.000 0.896 394 L HN 0.270 nan 8.230 nan 0.000 0.432 395 A N -0.360 122.349 122.820 -0.184 0.000 1.908 395 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 395 A C 2.179 179.712 177.584 -0.085 0.000 1.181 395 A CA 1.863 53.834 52.037 -0.109 0.000 0.627 395 A CB -0.737 18.204 19.000 -0.098 0.000 0.818 395 A HN 0.776 nan 8.150 nan 0.000 0.445 396 Q N -1.274 118.469 119.800 -0.096 0.000 2.389 396 Q HA 0.047 4.387 4.340 -0.000 0.000 0.204 396 Q C 1.718 177.681 176.000 -0.060 0.000 0.944 396 Q CA 1.256 57.017 55.803 -0.070 0.000 0.908 396 Q CB -0.284 28.411 28.738 -0.071 0.000 1.002 396 Q HN 0.409 nan 8.270 nan 0.000 0.493 397 S N 1.441 117.094 115.700 -0.078 0.000 2.399 397 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 397 S C 2.099 176.679 174.600 -0.032 0.000 1.022 397 S CA 1.315 59.480 58.200 -0.059 0.000 0.983 397 S CB -0.395 62.756 63.200 -0.082 0.000 0.803 397 S HN 0.532 nan 8.310 nan 0.000 0.480 398 V N 1.587 121.483 119.914 -0.031 0.000 2.324 398 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 398 V C 1.397 177.494 176.094 0.006 0.000 1.060 398 V CA 2.133 64.429 62.300 -0.006 0.000 1.042 398 V CB -1.274 30.546 31.823 -0.005 0.000 0.650 398 V HN 0.475 nan 8.190 nan 0.000 0.450 399 N N 0.241 118.939 118.700 -0.003 0.000 2.609 399 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 399 N C 1.558 177.073 175.510 0.008 0.000 1.157 399 N CA 0.807 53.859 53.050 0.002 0.000 0.918 399 N CB -0.100 38.383 38.487 -0.007 0.000 0.978 399 N HN 0.607 nan 8.380 nan 0.000 0.448 400 Q N 0.012 119.818 119.800 0.010 0.000 2.396 400 Q HA 0.194 4.534 4.340 -0.000 0.000 0.209 400 Q C 1.044 177.069 176.000 0.042 0.000 0.906 400 Q CA 0.180 55.993 55.803 0.018 0.000 0.927 400 Q CB 0.870 29.613 28.738 0.008 0.000 1.069 400 Q HN 0.303 nan 8.270 nan 0.000 0.523 401 G N 0.880 109.712 108.800 0.053 0.000 2.707 401 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.686 401 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.686 401 G C 0.109 175.095 174.900 0.142 0.000 1.315 401 G CA -0.256 44.903 45.100 0.100 0.000 0.832 401 G HN 0.153 nan 8.290 nan 0.000 0.573 402 F N 1.224 121.200 119.950 0.043 0.000 2.111 402 F HA -0.264 4.263 4.527 0.000 0.000 0.300 402 F C 2.681 178.537 175.800 0.092 0.000 1.088 402 F CA 3.098 61.141 58.000 0.071 0.000 1.243 402 F CB -0.131 38.901 39.000 0.053 0.000 0.996 402 F HN 0.832 nan 8.300 nan 0.000 0.483 403 E N 0.672 121.050 120.200 0.296 0.000 2.035 403 E HA -0.319 4.031 4.350 -0.000 0.000 0.204 403 E C 2.316 178.962 176.600 0.077 0.000 1.025 403 E CA 1.583 58.093 56.400 0.184 0.000 0.835 403 E CB -1.189 28.594 29.700 0.138 0.000 0.764 403 E HN 0.437 nan 8.360 nan 0.000 0.457 404 A N 1.211 124.061 122.820 0.051 0.000 1.930 404 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 404 A C 2.555 180.136 177.584 -0.005 0.000 1.175 404 A CA 1.379 53.431 52.037 0.025 0.000 0.627 404 A CB -0.583 18.426 19.000 0.015 0.000 0.815 404 A HN 0.199 nan 8.150 nan 0.000 0.443 405 V N -1.549 118.339 119.914 -0.044 0.000 2.358 405 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 405 V C 2.326 178.346 176.094 -0.124 0.000 1.047 405 V CA 1.936 64.184 62.300 -0.087 0.000 1.035 405 V CB -1.040 30.721 31.823 -0.103 0.000 0.658 405 V HN 0.704 nan 8.190 nan 0.000 0.452 406 Y N 0.998 121.078 120.300 -0.366 0.000 2.224 406 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 406 Y C 2.583 178.398 175.900 -0.142 0.000 1.146 406 Y CA 1.594 59.471 58.100 -0.372 0.000 1.182 406 Y CB -0.067 38.038 38.460 -0.591 0.000 0.983 406 Y HN 0.226 nan 8.280 nan 0.000 0.524 407 Q N 0.055 119.926 119.800 0.117 0.000 2.488 407 Q HA -0.052 4.288 4.340 -0.000 0.000 0.211 407 Q C 2.033 178.056 176.000 0.038 0.000 0.967 407 Q CA 0.715 56.581 55.803 0.104 0.000 0.926 407 Q CB -0.082 28.721 28.738 0.109 0.000 0.992 407 Q HN 0.571 nan 8.270 nan 0.000 0.506 408 L N 0.952 122.186 121.223 0.017 0.000 2.549 408 L HA -0.111 4.229 4.340 -0.000 0.000 0.229 408 L C 2.361 179.286 176.870 0.092 0.000 1.158 408 L CA 1.169 56.063 54.840 0.090 0.000 0.842 408 L CB -0.687 41.439 42.059 0.112 0.000 0.952 408 L HN 0.288 nan 8.230 nan 0.000 0.452 409 T N -2.922 111.610 114.554 -0.037 0.000 2.833 409 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 409 T C 1.913 176.574 174.700 -0.064 0.000 1.054 409 T CA 0.869 62.911 62.100 -0.096 0.000 1.135 409 T CB -0.253 68.495 68.868 -0.200 0.000 0.869 409 T HN 0.330 nan 8.240 nan 0.000 0.466 410 R N 0.171 120.669 120.500 -0.002 0.000 2.120 410 R HA 0.120 4.460 4.340 -0.000 0.000 0.234 410 R C 2.482 178.814 176.300 0.053 0.000 1.123 410 R CA 1.304 57.423 56.100 0.032 0.000 0.975 410 R CB -0.360 29.977 30.300 0.062 0.000 0.866 410 R HN 0.347 nan 8.270 nan 0.000 0.446 411 M N -0.460 119.194 119.600 0.090 0.000 2.394 411 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 411 M C 1.565 177.875 176.300 0.017 0.000 1.073 411 M CA 0.995 56.380 55.300 0.143 0.000 1.111 411 M CB -0.244 32.553 32.600 0.328 0.000 1.401 411 M HN 0.231 nan 8.290 nan 0.000 0.448 412 C N 0.164 119.383 119.300 -0.136 0.000 2.697 412 C HA 0.135 4.595 4.460 -0.000 0.000 0.267 412 C C 1.087 175.942 174.990 -0.225 0.000 1.278 412 C CA -0.091 58.723 59.018 -0.340 0.000 1.708 412 C CB -0.881 26.652 27.740 -0.345 0.000 1.860 412 C HN 0.319 nan 8.230 nan 0.000 0.589 413 T N 1.444 115.948 114.554 -0.083 0.000 2.829 413 T HA 0.674 5.024 4.350 -0.000 0.000 0.280 413 T C -0.559 174.190 174.700 0.083 0.000 0.999 413 T CA 0.060 62.186 62.100 0.044 0.000 0.983 413 T CB 1.514 70.432 68.868 0.083 0.000 0.968 413 T HN 0.079 nan 8.240 nan 0.000 0.446 414 I N 2.672 123.311 120.570 0.114 0.000 2.499 414 I HA 0.458 4.628 4.170 -0.000 0.000 0.288 414 I C -0.139 176.078 176.117 0.166 0.000 1.048 414 I CA -0.841 60.537 61.300 0.129 0.000 1.062 414 I CB 2.150 40.211 38.000 0.102 0.000 1.238 414 I HN 0.305 nan 8.210 nan 0.000 0.426 415 R N 6.480 127.100 120.500 0.199 0.000 2.514 415 R HA 0.820 5.160 4.340 -0.000 0.000 0.301 415 R C -1.110 175.361 176.300 0.285 0.000 0.962 415 R CA -0.671 55.571 56.100 0.237 0.000 0.882 415 R CB 2.122 32.505 30.300 0.139 0.000 1.143 415 R HN 0.527 nan 8.270 nan 0.000 0.452 416 M N 0.753 120.498 119.600 0.243 0.000 2.386 416 M HA 0.304 4.784 4.480 -0.000 0.000 0.293 416 M C -0.757 175.605 176.300 0.103 0.000 1.120 416 M CA -0.633 54.775 55.300 0.181 0.000 0.909 416 M CB 2.603 35.202 32.600 -0.003 0.000 1.661 416 M HN 0.444 nan 8.290 nan 0.000 0.452 417 S N 1.664 117.490 115.700 0.210 0.000 2.472 417 S HA 0.770 5.240 4.470 -0.000 0.000 0.303 417 S C -1.287 173.364 174.600 0.085 0.000 1.099 417 S CA -0.570 57.730 58.200 0.166 0.000 1.077 417 S CB 0.665 64.017 63.200 0.254 0.000 1.031 417 S HN 0.445 nan 8.310 nan 0.000 0.487 418 F N 4.493 124.602 119.950 0.266 0.000 2.404 418 F HA 0.432 4.959 4.527 -0.000 0.000 0.345 418 F C 1.408 177.331 175.800 0.206 0.000 1.110 418 F CA -0.163 57.964 58.000 0.210 0.000 1.130 418 F CB 1.075 40.155 39.000 0.133 0.000 1.129 418 F HN 0.496 nan 8.300 nan 0.000 0.500 419 V N -0.822 119.337 119.914 0.409 0.000 0.524 419 V HA -0.387 3.733 4.120 -0.000 0.000 0.092 419 V C 0.405 176.650 176.094 0.251 0.000 2.204 419 V CA 1.589 64.069 62.300 0.299 0.000 3.556 419 V CB -1.327 30.611 31.823 0.192 0.000 0.846 419 V HN 0.699 nan 8.190 nan 0.000 0.884 420 K N 1.975 122.432 120.400 0.095 0.000 2.201 420 K HA 0.612 4.932 4.320 -0.000 0.000 0.278 420 K C 0.316 176.482 176.600 -0.724 0.000 1.027 420 K CA 0.714 56.876 56.287 -0.208 0.000 0.909 420 K CB 1.276 33.706 32.500 -0.116 0.000 1.062 420 K HN 0.621 nan 8.250 nan 0.000 0.465 421 G N 1.637 109.501 108.800 -1.560 0.000 2.502 421 G HA2 0.540 4.500 3.960 -0.000 0.000 0.305 421 G HA3 0.540 4.500 3.960 -0.000 0.000 0.305 421 G C -1.034 173.239 174.900 -1.046 0.000 1.190 421 G CA -0.655 42.965 45.100 -2.466 0.000 0.933 421 G HN 0.717 nan 8.290 nan 0.000 0.503 422 W N -0.973 119.810 121.300 -0.862 0.000 3.025 422 W HA 0.689 5.349 4.660 -0.000 0.000 0.343 422 W C 0.253 176.705 176.519 -0.112 0.000 1.246 422 W CA -0.490 56.646 57.345 -0.348 0.000 1.178 422 W CB 0.592 29.861 29.460 -0.318 0.000 1.463 422 W HN 1.812 nan 8.180 nan 0.000 0.578 423 G N 0.557 109.364 108.800 0.010 0.000 2.548 423 G HA2 0.364 4.324 3.960 -0.000 0.000 0.208 423 G HA3 0.364 4.324 3.960 -0.000 0.000 0.208 423 G C -0.000 174.872 174.900 -0.047 0.000 1.308 423 G CA 0.039 45.067 45.100 -0.119 0.000 0.924 423 G HN 2.113 nan 8.290 nan 0.000 0.540 424 A N -0.201 122.551 122.820 -0.114 0.000 2.584 424 A HA 0.492 4.812 4.320 -0.000 0.000 0.239 424 A C 1.380 178.882 177.584 -0.138 0.000 1.043 424 A CA 2.478 54.445 52.037 -0.117 0.000 0.756 424 A CB -0.101 18.810 19.000 -0.147 0.000 0.963 424 A HN 2.377 nan 8.150 nan 0.000 0.511 425 E N 0.680 120.780 120.200 -0.167 0.000 4.141 425 E HA -0.240 4.110 4.350 -0.000 0.000 0.158 425 E C -0.656 175.756 176.600 -0.312 0.000 1.031 425 E CA 1.203 57.433 56.400 -0.285 0.000 2.664 425 E CB -1.332 28.097 29.700 -0.452 0.000 1.592 425 E HN 0.763 nan 8.360 nan 0.000 0.585 426 Y N 1.775 122.013 120.300 -0.102 0.000 2.426 426 Y HA 0.143 4.693 4.550 -0.000 0.000 0.344 426 Y C 1.777 177.636 175.900 -0.068 0.000 1.256 426 Y CA 0.941 58.983 58.100 -0.096 0.000 1.451 426 Y CB 0.247 38.622 38.460 -0.142 0.000 1.342 426 Y HN 0.138 nan 8.280 nan 0.000 0.600 427 R N 1.565 122.130 120.500 0.109 0.000 2.066 427 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 427 R C 0.068 176.399 176.300 0.052 0.000 1.131 427 R CA 0.909 57.038 56.100 0.049 0.000 0.955 427 R CB -0.060 30.259 30.300 0.033 0.000 0.851 427 R HN 0.716 nan 8.270 nan 0.000 0.432 428 R N 1.625 122.164 120.500 0.065 0.000 2.484 428 R HA -0.042 4.298 4.340 -0.000 0.000 0.293 428 R C 0.974 177.330 176.300 0.094 0.000 1.023 428 R CA 0.093 56.218 56.100 0.042 0.000 1.037 428 R CB 0.586 30.890 30.300 0.007 0.000 0.951 428 R HN 0.275 nan 8.270 nan 0.000 0.418 429 Q N 0.484 120.321 119.800 0.062 0.000 2.350 429 Q HA 0.036 4.376 4.340 -0.000 0.000 0.225 429 Q C 0.497 176.591 176.000 0.157 0.000 0.878 429 Q CA 0.799 56.658 55.803 0.094 0.000 0.935 429 Q CB 1.131 29.888 28.738 0.032 0.000 1.099 429 Q HN 0.760 nan 8.270 nan 0.000 0.527 430 T N -3.190 111.368 114.554 0.008 0.000 2.906 430 T HA 0.382 4.732 4.350 -0.000 0.000 0.295 430 T C 1.177 175.430 174.700 -0.745 0.000 1.075 430 T CA -0.215 61.771 62.100 -0.190 0.000 1.005 430 T CB 1.668 70.419 68.868 -0.195 0.000 1.136 430 T HN -0.128 nan 8.240 nan 0.000 0.498 431 V N -0.397 118.746 119.914 -1.284 0.000 2.490 431 V HA -0.092 4.028 4.120 -0.000 0.000 0.250 431 V C 2.320 177.568 176.094 -1.410 0.000 1.061 431 V CA 2.294 63.414 62.300 -1.967 0.000 1.064 431 V CB -2.000 28.527 31.823 -2.159 0.000 0.670 431 V HN 1.131 nan 8.190 nan 0.000 0.461 432 T N -2.389 111.653 114.554 -0.853 0.000 3.098 432 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 432 T C 1.683 176.256 174.700 -0.211 0.000 1.145 432 T CA 1.349 63.233 62.100 -0.360 0.000 1.092 432 T CB -0.475 68.291 68.868 -0.169 0.000 0.908 432 T HN 0.537 nan 8.240 nan 0.000 0.526 433 S N 1.426 116.945 115.700 -0.302 0.000 2.548 433 S HA 0.125 4.595 4.470 -0.000 0.000 0.215 433 S C 1.097 175.606 174.600 -0.152 0.000 0.976 433 S CA 0.129 58.227 58.200 -0.169 0.000 0.908 433 S CB 0.002 63.118 63.200 -0.140 0.000 0.781 433 S HN 0.883 nan 8.310 nan 0.000 0.519 434 T N 0.499 114.907 114.554 -0.244 0.000 2.889 434 T HA 0.339 4.689 4.350 -0.000 0.000 0.291 434 T C -2.231 172.500 174.700 0.051 0.000 0.995 434 T CA -1.833 60.187 62.100 -0.132 0.000 1.092 434 T CB 1.430 70.153 68.868 -0.242 0.000 0.954 434 T HN -0.174 nan 8.240 nan 0.000 0.506 435 P HA 0.091 nan 4.420 nan 0.000 0.215 435 P C -0.127 177.263 177.300 0.150 0.000 1.157 435 P CA 0.417 63.577 63.100 0.100 0.000 0.863 435 P CB 0.139 31.888 31.700 0.083 0.000 0.787 436 C N -0.052 119.396 119.300 0.247 0.000 2.442 436 C HA 0.552 5.012 4.460 -0.000 0.000 0.335 436 C C -0.767 174.523 174.990 0.501 0.000 1.134 436 C CA -0.776 58.446 59.018 0.340 0.000 1.344 436 C CB 0.322 28.323 27.740 0.435 0.000 1.956 436 C HN 0.383 nan 8.230 nan 0.000 0.438 437 W N 3.596 124.980 121.300 0.141 0.000 3.062 437 W HA 0.856 5.516 4.660 -0.000 0.000 0.336 437 W C -1.474 175.153 176.519 0.181 0.000 1.224 437 W CA -1.244 56.142 57.345 0.067 0.000 1.159 437 W CB 0.649 30.000 29.460 -0.182 0.000 1.454 437 W HN 0.511 nan 8.180 nan 0.000 0.569 438 I N -0.422 120.335 120.570 0.312 0.000 2.892 438 I HA 0.642 4.812 4.170 -0.000 0.000 0.306 438 I C -1.131 175.151 176.117 0.275 0.000 1.078 438 I CA -1.282 60.157 61.300 0.231 0.000 1.032 438 I CB 1.911 40.073 38.000 0.269 0.000 1.229 438 I HN 0.652 nan 8.210 nan 0.000 0.435 439 E N 4.068 124.380 120.200 0.187 0.000 2.182 439 E HA 0.493 4.843 4.350 -0.000 0.000 0.258 439 E C -1.881 174.746 176.600 0.045 0.000 0.879 439 E CA -0.666 55.838 56.400 0.173 0.000 0.754 439 E CB 2.279 32.079 29.700 0.166 0.000 1.162 439 E HN 0.733 nan 8.360 nan 0.000 0.419 440 L N 5.353 126.623 121.223 0.078 0.000 2.309 440 L HA 0.459 4.799 4.340 -0.000 0.000 0.282 440 L C -1.039 175.895 176.870 0.107 0.000 1.036 440 L CA -0.580 54.269 54.840 0.014 0.000 0.806 440 L CB 0.889 42.958 42.059 0.016 0.000 1.220 440 L HN 0.715 nan 8.230 nan 0.000 0.429 441 H N 5.625 124.630 119.070 -0.109 0.000 2.505 441 H HA 0.359 4.915 4.556 -0.000 0.000 0.338 441 H C -0.852 174.364 175.328 -0.186 0.000 1.057 441 H CA -0.953 55.020 56.048 -0.125 0.000 1.202 441 H CB 1.857 31.570 29.762 -0.083 0.000 1.466 441 H HN 0.461 nan 8.280 nan 0.000 0.499 442 L N 3.754 124.892 121.223 -0.141 0.000 2.268 442 L HA 0.103 4.443 4.340 -0.000 0.000 0.289 442 L C 0.941 177.733 176.870 -0.129 0.000 1.064 442 L CA -0.524 54.189 54.840 -0.211 0.000 0.824 442 L CB 0.554 42.304 42.059 -0.514 0.000 1.202 442 L HN 0.681 nan 8.230 nan 0.000 0.433 443 N N 2.858 121.551 118.700 -0.012 0.000 2.244 443 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 443 N C 1.786 177.349 175.510 0.088 0.000 1.016 443 N CA 1.256 54.336 53.050 0.051 0.000 0.866 443 N CB 0.050 38.603 38.487 0.110 0.000 0.980 443 N HN 0.789 nan 8.380 nan 0.000 0.430 444 G N 1.995 110.866 108.800 0.119 0.000 2.433 444 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 444 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 444 G C -0.720 174.405 174.900 0.374 0.000 1.186 444 G CA 0.541 45.797 45.100 0.260 0.000 0.779 444 G HN 0.330 nan 8.290 nan 0.000 0.543 445 P HA -0.046 nan 4.420 nan 0.000 0.215 445 P C 2.068 179.480 177.300 0.186 0.000 1.153 445 P CA 0.693 63.836 63.100 0.071 0.000 0.853 445 P CB -0.108 31.231 31.700 -0.602 0.000 0.788 446 L N -0.907 120.340 121.223 0.039 0.000 2.083 446 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 446 L C 2.749 179.692 176.870 0.122 0.000 1.083 446 L CA 1.560 56.431 54.840 0.051 0.000 0.752 446 L CB -0.778 41.267 42.059 -0.024 0.000 0.899 446 L HN 0.044 nan 8.230 nan 0.000 0.433 447 Q N -0.727 119.154 119.800 0.135 0.000 2.119 447 Q HA -0.220 4.120 4.340 -0.000 0.000 0.201 447 Q C 2.259 178.251 176.000 -0.014 0.000 0.972 447 Q CA 1.380 57.222 55.803 0.066 0.000 0.847 447 Q CB -0.093 28.646 28.738 0.002 0.000 0.903 447 Q HN 0.506 nan 8.270 nan 0.000 0.433 448 W N 0.761 122.067 121.300 0.010 0.000 2.358 448 W HA -0.206 4.454 4.660 -0.000 0.000 0.303 448 W C 1.976 178.509 176.519 0.024 0.000 1.208 448 W CA 0.942 58.295 57.345 0.012 0.000 1.274 448 W CB -0.465 29.085 29.460 0.150 0.000 1.138 448 W HN 0.288 nan 8.180 nan 0.000 0.515 449 L N 0.420 121.848 121.223 0.342 0.000 2.083 449 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 449 L C 2.059 178.985 176.870 0.094 0.000 1.083 449 L CA 2.291 57.253 54.840 0.203 0.000 0.752 449 L CB -0.746 41.447 42.059 0.224 0.000 0.899 449 L HN -0.117 nan 8.230 nan 0.000 0.433 450 D N -0.141 120.314 120.400 0.090 0.000 2.123 450 D HA -0.247 4.393 4.640 -0.000 0.000 0.196 450 D C 2.107 178.471 176.300 0.107 0.000 0.992 450 D CA 1.452 55.515 54.000 0.104 0.000 0.833 450 D CB 0.129 41.038 40.800 0.182 0.000 0.954 450 D HN 0.187 nan 8.370 nan 0.000 0.455 451 K N -0.502 119.895 120.400 -0.006 0.000 2.211 451 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 451 K C 1.925 178.539 176.600 0.024 0.000 1.047 451 K CA 0.866 57.123 56.287 -0.050 0.000 0.935 451 K CB 0.176 32.488 32.500 -0.313 0.000 0.728 451 K HN 0.147 nan 8.250 nan 0.000 0.452 452 V N 1.034 120.968 119.914 0.033 0.000 2.492 452 V HA -0.107 4.013 4.120 -0.000 0.000 0.241 452 V C 2.098 178.222 176.094 0.051 0.000 1.041 452 V CA 0.835 63.156 62.300 0.036 0.000 1.057 452 V CB -0.271 31.563 31.823 0.018 0.000 0.711 452 V HN 0.244 nan 8.190 nan 0.000 0.468 453 L N 1.095 122.343 121.223 0.043 0.000 2.043 453 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 453 L C 2.724 179.671 176.870 0.128 0.000 1.075 453 L CA 2.308 57.175 54.840 0.045 0.000 0.752 453 L CB -0.684 41.376 42.059 0.001 0.000 0.891 453 L HN 0.633 nan 8.230 nan 0.000 0.432 454 T N -3.929 110.700 114.554 0.124 0.000 3.098 454 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 454 T C 1.390 176.164 174.700 0.123 0.000 1.145 454 T CA 0.633 62.814 62.100 0.135 0.000 1.092 454 T CB -0.022 68.924 68.868 0.129 0.000 0.908 454 T HN 0.317 nan 8.240 nan 0.000 0.526 455 Q N -0.476 119.392 119.800 0.114 0.000 2.194 455 Q HA 0.360 4.700 4.340 -0.000 0.000 0.214 455 Q C 0.933 177.000 176.000 0.112 0.000 0.838 455 Q CA -0.034 55.827 55.803 0.097 0.000 0.972 455 Q CB 0.519 29.301 28.738 0.072 0.000 1.131 455 Q HN 0.471 nan 8.270 nan 0.000 0.498 456 M N 0.084 119.784 119.600 0.167 0.000 2.431 456 M HA 0.212 4.692 4.480 -0.000 0.000 0.237 456 M C 0.761 177.213 176.300 0.253 0.000 1.130 456 M CA 0.315 55.744 55.300 0.216 0.000 1.002 456 M CB -0.466 32.287 32.600 0.255 0.000 1.524 456 M HN 0.217 nan 8.290 nan 0.000 0.482 457 G N 1.274 110.179 108.800 0.176 0.000 2.601 457 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.252 457 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.252 457 G C -0.090 174.787 174.900 -0.037 0.000 1.294 457 G CA 0.051 45.195 45.100 0.074 0.000 0.912 457 G HN 0.636 nan 8.290 nan 0.000 0.574 458 S N -0.056 115.528 115.700 -0.194 0.000 2.718 458 S HA 0.827 5.297 4.470 -0.000 0.000 0.300 458 S C -2.183 172.085 174.600 -0.554 0.000 1.117 458 S CA -0.562 57.364 58.200 -0.457 0.000 1.002 458 S CB 1.821 64.867 63.200 -0.256 0.000 1.092 458 S HN 0.752 nan 8.310 nan 0.000 0.542 459 P HA 0.238 nan 4.420 nan 0.000 0.271 459 P C 0.424 177.603 177.300 -0.202 0.000 1.238 459 P CA -0.321 62.525 63.100 -0.424 0.000 0.794 459 P CB 0.392 31.879 31.700 -0.354 0.000 0.959 460 S N -0.990 114.644 115.700 -0.112 0.000 2.339 460 S HA 0.021 4.491 4.470 -0.000 0.000 0.213 460 S C 0.643 175.207 174.600 -0.060 0.000 1.033 460 S CA 0.178 58.339 58.200 -0.066 0.000 0.950 460 S CB -0.532 62.650 63.200 -0.030 0.000 0.893 460 S HN 0.276 nan 8.310 nan 0.000 0.492 461 V N 4.267 124.151 119.914 -0.050 0.000 2.585 461 V HA 0.161 4.281 4.120 -0.000 0.000 0.296 461 V C 0.342 176.404 176.094 -0.054 0.000 1.035 461 V CA -0.477 61.798 62.300 -0.042 0.000 1.084 461 V CB -0.323 31.483 31.823 -0.029 0.000 0.953 461 V HN 0.345 nan 8.190 nan 0.000 0.483 462 R N 2.864 123.338 120.500 -0.044 0.000 2.570 462 R HA 0.309 4.649 4.340 -0.000 0.000 0.277 462 R C -0.389 175.889 176.300 -0.038 0.000 1.039 462 R CA -0.215 55.859 56.100 -0.043 0.000 1.065 462 R CB 0.135 30.416 30.300 -0.032 0.000 0.964 462 R HN 0.661 nan 8.270 nan 0.000 0.428 463 C N 3.957 123.232 119.300 -0.041 0.000 2.294 463 C HA 0.309 4.769 4.460 -0.000 0.000 0.319 463 C C 0.808 175.783 174.990 -0.024 0.000 1.164 463 C CA -0.413 58.586 59.018 -0.032 0.000 1.497 463 C CB -0.392 27.324 27.740 -0.039 0.000 2.061 463 C HN 1.008 nan 8.230 nan 0.000 0.438 466 M N 0.000 119.598 119.600 -0.003 0.000 2.572 466 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 466 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 466 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 466 M HN 0.000 nan 8.290 nan 0.000 0.411