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 3pry_1_C DATA FIRST_RESID 285 DATA SEQUENCE TKPIWTRNPD DITQEEYGEF YKSLTNDWED HLAVKHFSVE GQLEFRALLF DATA SEQUENCE IPRRAPXXXX XXXXXXXNIK LYVRRVFIMD SCDELIPEYL NFIRGVVDSE DATA SEQUENCE DLPLNISREM LQQSKILKVI RKNIVKKCLE LFSELAEDKE NYKKFYEAFS DATA SEQUENCE KNLKLGIHED STNRRRLSEL LRYHTSQSGD EMTSLSEYVS RMKETQKSIY DATA SEQUENCE YITGESKEQV ANSAFVERVR KRGFEVVYMT EPIDEYCVQQ LKEFDGKSLV DATA SEQUENCE SVTKEGLELA E 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 285 T HA 0.000 nan 4.350 nan 0.000 0.228 285 T C 0.000 174.633 174.700 -0.111 0.000 1.109 285 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 285 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 286 K N 3.660 123.983 120.400 -0.130 0.000 2.378 286 K HA 0.484 4.804 4.320 -0.000 0.000 0.288 286 K C -2.530 173.893 176.600 -0.295 0.000 1.057 286 K CA -1.406 54.765 56.287 -0.193 0.000 0.971 286 K CB 0.554 32.960 32.500 -0.156 0.000 0.975 286 K HN 0.328 nan 8.250 nan 0.000 0.475 287 P HA -0.023 nan 4.420 nan 0.000 0.270 287 P C 0.655 177.504 177.300 -0.752 0.000 1.223 287 P CA -0.220 62.424 63.100 -0.760 0.000 0.785 287 P CB 0.576 31.384 31.700 -1.487 0.000 0.923 288 I N 0.624 120.804 120.570 -0.651 0.000 2.493 288 I HA -0.169 4.001 4.170 -0.000 0.000 0.254 288 I C 1.421 177.347 176.117 -0.318 0.000 1.160 288 I CA 0.931 61.972 61.300 -0.431 0.000 1.445 288 I CB -0.180 37.553 38.000 -0.446 0.000 1.086 288 I HN 0.488 nan 8.210 nan 0.000 0.433 289 W N 0.580 121.708 121.300 -0.287 0.000 2.425 289 W HA -0.098 4.562 4.660 -0.000 0.000 0.277 289 W C 2.266 178.833 176.519 0.081 0.000 1.231 289 W CA 1.221 58.461 57.345 -0.175 0.000 1.248 289 W CB -1.802 27.526 29.460 -0.220 0.000 1.117 289 W HN 0.154 nan 8.180 nan 0.000 0.568 290 T N -1.462 112.981 114.554 -0.185 0.000 3.113 290 T HA 0.202 4.552 4.350 -0.000 0.000 0.256 290 T C 0.870 175.534 174.700 -0.061 0.000 1.131 290 T CA -0.080 61.966 62.100 -0.091 0.000 1.074 290 T CB -0.231 68.499 68.868 -0.231 0.000 0.944 290 T HN 0.116 nan 8.240 nan 0.000 0.516 291 R N 1.502 121.976 120.500 -0.042 0.000 2.553 291 R HA 0.416 4.756 4.340 -0.000 0.000 0.263 291 R C 0.110 176.391 176.300 -0.032 0.000 1.066 291 R CA -0.857 55.214 56.100 -0.049 0.000 1.135 291 R CB 0.370 30.627 30.300 -0.072 0.000 1.148 291 R HN 0.162 nan 8.270 nan 0.000 0.558 292 N N 1.557 120.221 118.700 -0.060 0.000 2.488 292 N HA 0.063 4.803 4.740 -0.000 0.000 0.274 292 N C -1.923 173.555 175.510 -0.054 0.000 1.111 292 N CA -1.611 51.388 53.050 -0.086 0.000 0.974 292 N CB 1.345 39.793 38.487 -0.066 0.000 1.089 292 N HN 0.206 nan 8.380 nan 0.000 0.465 293 P HA -0.132 nan 4.420 nan 0.000 0.216 293 P C 0.473 177.815 177.300 0.070 0.000 1.150 293 P CA 1.215 64.357 63.100 0.070 0.000 0.843 293 P CB 0.319 32.026 31.700 0.012 0.000 0.787 294 D N -0.597 119.811 120.400 0.014 0.000 2.178 294 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 294 D C 1.168 177.471 176.300 0.005 0.000 0.980 294 D CA 1.134 55.142 54.000 0.014 0.000 0.842 294 D CB -0.503 40.293 40.800 -0.005 0.000 0.948 294 D HN 0.254 nan 8.370 nan 0.000 0.472 295 D N -0.050 120.341 120.400 -0.014 0.000 2.348 295 D HA 0.091 4.731 4.640 -0.000 0.000 0.211 295 D C 0.729 176.997 176.300 -0.054 0.000 0.998 295 D CA 0.061 54.042 54.000 -0.031 0.000 0.873 295 D CB 0.924 41.700 40.800 -0.040 0.000 0.925 295 D HN 0.265 nan 8.370 nan 0.000 0.524 296 I N 1.581 122.105 120.570 -0.077 0.000 2.353 296 I HA 0.074 4.244 4.170 -0.000 0.000 0.293 296 I C 0.959 176.981 176.117 -0.159 0.000 0.992 296 I CA -0.510 60.671 61.300 -0.200 0.000 1.268 296 I CB 1.570 39.305 38.000 -0.441 0.000 1.387 296 I HN -0.181 nan 8.210 nan 0.000 0.478 297 T N 1.985 116.462 114.554 -0.129 0.000 2.849 297 T HA 0.158 4.508 4.350 -0.000 0.000 0.284 297 T C 0.826 175.547 174.700 0.036 0.000 1.004 297 T CA -0.674 61.416 62.100 -0.016 0.000 1.021 297 T CB 1.366 70.238 68.868 0.007 0.000 1.013 297 T HN 0.471 nan 8.240 nan 0.000 0.527 298 Q N 0.434 120.336 119.800 0.169 0.000 2.167 298 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 298 Q C 2.117 178.302 176.000 0.308 0.000 0.970 298 Q CA 1.445 57.444 55.803 0.326 0.000 0.855 298 Q CB -0.375 28.532 28.738 0.281 0.000 0.911 298 Q HN 0.810 nan 8.270 nan 0.000 0.438 299 E N 0.974 121.282 120.200 0.181 0.000 2.118 299 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 299 E C 1.824 178.524 176.600 0.167 0.000 0.992 299 E CA 1.064 57.562 56.400 0.163 0.000 0.804 299 E CB 0.018 29.778 29.700 0.100 0.000 0.741 299 E HN 0.434 nan 8.360 nan 0.000 0.458 300 E N -0.743 119.515 120.200 0.096 0.000 2.072 300 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 300 E C 1.654 178.346 176.600 0.154 0.000 0.982 300 E CA 0.749 57.182 56.400 0.055 0.000 0.803 300 E CB -0.116 29.529 29.700 -0.091 0.000 0.755 300 E HN 0.314 nan 8.360 nan 0.000 0.453 301 Y N 0.433 120.856 120.300 0.206 0.000 2.224 301 Y HA -0.115 4.435 4.550 -0.000 0.000 0.289 301 Y C 2.508 178.550 175.900 0.237 0.000 1.146 301 Y CA 1.317 59.561 58.100 0.239 0.000 1.182 301 Y CB -0.891 37.651 38.460 0.138 0.000 0.983 301 Y HN 0.082 nan 8.280 nan 0.000 0.524 302 G N -0.640 108.468 108.800 0.513 0.000 2.422 302 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 302 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 302 G C 1.623 176.711 174.900 0.313 0.000 1.140 302 G CA 0.753 46.159 45.100 0.511 0.000 0.775 302 G HN 0.235 nan 8.290 nan 0.000 0.545 303 E N -0.120 120.227 120.200 0.244 0.000 2.112 303 E HA 0.007 4.356 4.350 -0.000 0.000 0.190 303 E C 1.967 178.648 176.600 0.135 0.000 0.979 303 E CA 0.117 56.610 56.400 0.155 0.000 0.814 303 E CB -0.302 29.474 29.700 0.127 0.000 0.762 303 E HN 0.467 nan 8.360 nan 0.000 0.460 304 F N 0.651 120.650 119.950 0.081 0.000 2.146 304 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 304 F C 2.387 178.165 175.800 -0.038 0.000 1.096 304 F CA 1.258 59.299 58.000 0.068 0.000 1.275 304 F CB -0.406 38.702 39.000 0.180 0.000 1.008 304 F HN 0.039 nan 8.300 nan 0.000 0.480 305 Y N 1.278 121.463 120.300 -0.192 0.000 2.165 305 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 305 Y C 2.179 177.845 175.900 -0.389 0.000 1.155 305 Y CA 2.176 59.889 58.100 -0.645 0.000 1.164 305 Y CB -0.541 37.331 38.460 -0.980 0.000 0.978 305 Y HN 0.020 nan 8.280 nan 0.000 0.513 306 K N -0.060 120.146 120.400 -0.323 0.000 2.103 306 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 306 K C 2.419 178.824 176.600 -0.324 0.000 1.052 306 K CA 1.509 57.592 56.287 -0.340 0.000 0.945 306 K CB -0.226 32.231 32.500 -0.072 0.000 0.722 306 K HN 0.471 nan 8.250 nan 0.000 0.443 307 S N 1.099 116.621 115.700 -0.296 0.000 2.387 307 S HA -0.093 4.377 4.470 -0.000 0.000 0.226 307 S C 1.982 176.360 174.600 -0.369 0.000 1.026 307 S CA 0.616 58.653 58.200 -0.272 0.000 0.972 307 S CB -0.386 62.688 63.200 -0.211 0.000 0.814 307 S HN 0.188 nan 8.310 nan 0.000 0.477 308 L N 3.267 124.140 121.223 -0.583 0.000 1.989 308 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 308 L C 2.456 179.111 176.870 -0.359 0.000 1.071 308 L CA 2.832 57.356 54.840 -0.527 0.000 0.749 308 L CB -1.626 40.040 42.059 -0.655 0.000 0.890 308 L HN 0.642 nan 8.230 nan 0.000 0.431 309 T N -4.938 109.346 114.554 -0.450 0.000 3.014 309 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 309 T C 0.911 175.452 174.700 -0.265 0.000 1.060 309 T CA 0.395 62.275 62.100 -0.367 0.000 1.040 309 T CB -0.187 68.344 68.868 -0.561 0.000 0.971 309 T HN 0.406 nan 8.240 nan 0.000 0.497 310 N N 2.496 121.042 118.700 -0.258 0.000 2.782 310 N HA -0.110 4.630 4.740 -0.000 0.000 0.251 310 N C -0.780 174.688 175.510 -0.069 0.000 1.101 310 N CA 1.379 54.347 53.050 -0.136 0.000 0.764 310 N CB -1.438 37.001 38.487 -0.081 0.000 1.122 310 N HN 0.902 nan 8.380 nan 0.000 0.561 311 D N -0.940 119.378 120.400 -0.136 0.000 2.387 311 D HA 0.330 4.970 4.640 -0.000 0.000 0.255 311 D C 1.381 177.719 176.300 0.063 0.000 1.081 311 D CA -0.615 53.392 54.000 0.012 0.000 0.994 311 D CB 0.108 40.880 40.800 -0.047 0.000 1.127 311 D HN 0.308 nan 8.370 nan 0.000 0.513 312 W N 0.190 121.502 121.300 0.020 0.000 2.683 312 W HA 0.276 4.936 4.660 -0.000 0.000 0.267 312 W C 0.204 176.764 176.519 0.067 0.000 1.243 312 W CA -0.262 57.101 57.345 0.030 0.000 1.380 312 W CB -0.152 29.320 29.460 0.020 0.000 1.063 312 W HN 0.211 nan 8.180 nan 0.000 0.599 313 E N 2.033 121.697 120.200 -0.893 0.000 2.342 313 E HA 0.090 4.440 4.350 -0.000 0.000 0.257 313 E C -0.171 176.357 176.600 -0.120 0.000 1.150 313 E CA -0.550 55.538 56.400 -0.519 0.000 0.926 313 E CB 0.546 29.841 29.700 -0.674 0.000 1.074 313 E HN 0.064 nan 8.360 nan 0.000 0.449 314 D N -0.163 120.210 120.400 -0.046 0.000 2.332 314 D HA 0.009 4.649 4.640 -0.000 0.000 0.252 314 D C 0.120 176.329 176.300 -0.152 0.000 1.050 314 D CA -0.573 53.471 54.000 0.073 0.000 0.970 314 D CB 0.375 41.222 40.800 0.077 0.000 1.141 314 D HN 0.503 nan 8.370 nan 0.000 0.485 315 H N -0.242 118.553 119.070 -0.458 0.000 2.998 315 H HA -0.041 4.515 4.556 -0.000 0.000 0.353 315 H C 0.498 175.715 175.328 -0.185 0.000 1.099 315 H CA -0.479 55.195 56.048 -0.624 0.000 1.393 315 H CB 0.699 30.105 29.762 -0.592 0.000 1.343 315 H HN 0.380 nan 8.280 nan 0.000 0.609 316 L N 1.722 122.886 121.223 -0.098 0.000 2.162 316 L HA 0.294 4.634 4.340 -0.000 0.000 0.205 316 L C 0.765 177.654 176.870 0.031 0.000 1.086 316 L CA 1.684 56.502 54.840 -0.038 0.000 0.778 316 L CB -0.389 41.719 42.059 0.082 0.000 0.928 316 L HN 0.947 nan 8.230 nan 0.000 0.446 317 A N -1.792 121.130 122.820 0.170 0.000 2.606 317 A HA 0.665 4.985 4.320 -0.000 0.000 0.293 317 A C -1.639 176.069 177.584 0.207 0.000 1.082 317 A CA -0.076 52.067 52.037 0.177 0.000 0.685 317 A CB 1.403 20.455 19.000 0.087 0.000 1.284 317 A HN -0.009 nan 8.150 nan 0.000 0.408 318 V N 0.463 120.393 119.914 0.026 0.000 3.007 318 V HA 0.939 5.059 4.120 -0.000 0.000 0.311 318 V C -1.564 174.360 176.094 -0.283 0.000 1.120 318 V CA -0.656 61.464 62.300 -0.299 0.000 0.980 318 V CB 2.201 33.610 31.823 -0.690 0.000 1.033 318 V HN 1.143 nan 8.190 nan 0.000 0.429 319 K N 3.420 123.621 120.400 -0.331 0.000 2.513 319 K HA 0.560 4.880 4.320 -0.000 0.000 0.251 319 K C -1.557 175.006 176.600 -0.062 0.000 0.939 319 K CA -0.416 55.778 56.287 -0.156 0.000 0.793 319 K CB 1.261 33.689 32.500 -0.120 0.000 1.241 319 K HN 0.972 nan 8.250 nan 0.000 0.431 320 H N 4.809 123.834 119.070 -0.075 0.000 3.018 320 H HA 0.549 5.104 4.556 -0.000 0.000 0.334 320 H C -1.562 173.833 175.328 0.112 0.000 0.983 320 H CA -0.876 55.147 56.048 -0.042 0.000 1.363 320 H CB 0.596 30.296 29.762 -0.104 0.000 1.668 320 H HN 0.527 nan 8.280 nan 0.000 0.513 321 F N 2.226 122.196 119.950 0.033 0.000 2.668 321 F HA 0.605 5.132 4.527 -0.001 0.000 0.309 321 F C -1.620 174.117 175.800 -0.106 0.000 1.117 321 F CA -0.930 57.009 58.000 -0.103 0.000 0.951 321 F CB 1.579 40.524 39.000 -0.093 0.000 1.323 321 F HN 0.328 nan 8.300 nan 0.000 0.451 322 S N 1.242 116.849 115.700 -0.156 0.000 2.568 322 S HA 0.881 5.351 4.470 -0.000 0.000 0.293 322 S C -1.574 172.873 174.600 -0.255 0.000 1.089 322 S CA -0.739 57.269 58.200 -0.320 0.000 0.945 322 S CB 1.779 64.853 63.200 -0.210 0.000 1.077 322 S HN 0.795 nan 8.310 nan 0.000 0.485 323 V N 1.774 121.350 119.914 -0.564 0.000 2.628 323 V HA 0.666 4.786 4.120 -0.000 0.000 0.306 323 V C -0.272 175.636 176.094 -0.310 0.000 1.045 323 V CA -0.465 61.569 62.300 -0.443 0.000 0.905 323 V CB 1.698 33.086 31.823 -0.725 0.000 0.997 323 V HN 1.054 nan 8.190 nan 0.000 0.436 324 E N 1.091 121.200 120.200 -0.153 0.000 2.458 324 E HA 0.715 5.065 4.350 -0.000 0.000 0.278 324 E C 0.263 176.838 176.600 -0.041 0.000 1.004 324 E CA -0.029 56.320 56.400 -0.085 0.000 0.823 324 E CB 2.528 32.185 29.700 -0.072 0.000 1.396 324 E HN 0.912 nan 8.360 nan 0.000 0.463 325 G N 0.427 109.214 108.800 -0.022 0.000 2.979 325 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.238 325 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.238 325 G C 0.476 175.378 174.900 0.004 0.000 1.805 325 G CA -0.089 45.005 45.100 -0.009 0.000 1.389 325 G HN 0.400 nan 8.290 nan 0.000 0.517 326 Q N 0.017 119.825 119.800 0.012 0.000 2.424 326 Q HA 0.447 4.787 4.340 -0.000 0.000 0.204 326 Q C 0.351 176.374 176.000 0.038 0.000 0.933 326 Q CA 0.657 56.473 55.803 0.022 0.000 0.929 326 Q CB 0.844 29.594 28.738 0.021 0.000 1.037 326 Q HN 0.454 nan 8.270 nan 0.000 0.511 327 L N -0.257 120.995 121.223 0.049 0.000 2.376 327 L HA 0.415 4.755 4.340 -0.000 0.000 0.258 327 L C -1.418 175.494 176.870 0.071 0.000 1.013 327 L CA -0.456 54.437 54.840 0.089 0.000 0.822 327 L CB 2.527 44.677 42.059 0.152 0.000 1.388 327 L HN -0.161 nan 8.230 nan 0.000 0.413 328 E N 2.470 122.738 120.200 0.114 0.000 2.302 328 E HA 0.529 4.879 4.350 -0.000 0.000 0.263 328 E C -1.970 174.729 176.600 0.166 0.000 0.897 328 E CA -0.397 56.037 56.400 0.056 0.000 0.809 328 E CB 1.164 30.889 29.700 0.041 0.000 1.270 328 E HN 0.400 nan 8.360 nan 0.000 0.410 329 F N 0.905 120.844 119.950 -0.019 0.000 2.668 329 F HA 0.648 5.174 4.527 -0.001 0.000 0.309 329 F C -1.430 174.306 175.800 -0.107 0.000 1.117 329 F CA -1.080 56.891 58.000 -0.048 0.000 0.951 329 F CB 1.185 40.150 39.000 -0.057 0.000 1.323 329 F HN 0.135 nan 8.300 nan 0.000 0.451 330 R N 1.694 122.236 120.500 0.070 0.000 2.711 330 R HA 0.917 5.257 4.340 -0.000 0.000 0.284 330 R C -1.336 174.907 176.300 -0.094 0.000 0.968 330 R CA -1.298 54.751 56.100 -0.086 0.000 0.924 330 R CB 2.156 32.504 30.300 0.080 0.000 1.162 330 R HN 0.998 nan 8.270 nan 0.000 0.465 331 A N 2.231 124.832 122.820 -0.364 0.000 2.449 331 A HA 0.667 4.987 4.320 -0.000 0.000 0.302 331 A C -1.731 175.726 177.584 -0.211 0.000 1.048 331 A CA -0.625 51.202 52.037 -0.349 0.000 0.708 331 A CB 1.697 20.384 19.000 -0.521 0.000 1.274 331 A HN 0.484 nan 8.150 nan 0.000 0.410 332 L N 2.770 123.869 121.223 -0.207 0.000 2.457 332 L HA 0.705 5.045 4.340 -0.000 0.000 0.266 332 L C -1.654 175.021 176.870 -0.325 0.000 0.979 332 L CA -0.140 54.489 54.840 -0.351 0.000 0.857 332 L CB 0.936 42.701 42.059 -0.490 0.000 1.213 332 L HN 0.610 nan 8.230 nan 0.000 0.418 333 L N 4.798 125.782 121.223 -0.398 0.000 2.362 333 L HA 0.651 4.991 4.340 -0.000 0.000 0.271 333 L C -1.153 175.420 176.870 -0.495 0.000 1.002 333 L CA -0.522 54.152 54.840 -0.276 0.000 0.818 333 L CB 1.922 43.925 42.059 -0.093 0.000 1.298 333 L HN 0.398 nan 8.230 nan 0.000 0.420 334 F N 1.990 121.949 119.950 0.015 0.000 2.540 334 F HA 0.560 5.087 4.527 -0.000 0.000 0.317 334 F C 0.014 175.858 175.800 0.074 0.000 1.104 334 F CA -0.648 57.354 58.000 0.003 0.000 0.913 334 F CB 1.844 40.843 39.000 -0.003 0.000 1.170 334 F HN 0.183 nan 8.300 nan 0.000 0.450 335 I N 5.092 125.835 120.570 0.289 0.000 2.342 335 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 335 I C -2.159 174.109 176.117 0.250 0.000 1.010 335 I CA -1.921 59.580 61.300 0.335 0.000 1.308 335 I CB 0.964 39.186 38.000 0.370 0.000 1.400 335 I HN 0.253 nan 8.210 nan 0.000 0.488 336 P HA 0.227 nan 4.420 nan 0.000 0.274 336 P C 0.072 177.535 177.300 0.272 0.000 1.256 336 P CA -0.431 62.814 63.100 0.241 0.000 0.795 336 P CB 0.955 32.881 31.700 0.377 0.000 1.038 337 R N -0.396 120.170 120.500 0.109 0.000 2.153 337 R HA 0.068 4.408 4.340 -0.000 0.000 0.218 337 R C 0.568 176.858 176.300 -0.017 0.000 1.072 337 R CA 0.862 56.984 56.100 0.036 0.000 0.990 337 R CB 0.124 30.382 30.300 -0.070 0.000 0.889 337 R HN 0.389 nan 8.270 nan 0.000 0.452 338 R N -0.128 120.381 120.500 0.014 0.000 2.637 338 R HA 0.367 4.707 4.340 -0.000 0.000 0.291 338 R C -1.012 175.266 176.300 -0.037 0.000 0.963 338 R CA -0.877 55.177 56.100 -0.077 0.000 0.901 338 R CB 1.701 31.983 30.300 -0.030 0.000 1.160 338 R HN 0.017 nan 8.270 nan 0.000 0.457 339 A N 4.886 127.538 122.820 -0.282 0.000 2.457 339 A HA 0.357 4.677 4.320 -0.000 0.000 0.298 339 A C -1.426 176.188 177.584 0.050 0.000 1.288 339 A CA -0.838 51.085 52.037 -0.190 0.000 0.956 339 A CB -0.768 17.987 19.000 -0.408 0.000 1.135 339 A HN 0.413 nan 8.150 nan 0.000 0.535 353 I N 2.495 123.076 120.570 0.017 0.000 2.428 353 I HA 0.305 4.475 4.170 -0.000 0.000 0.279 353 I C -0.623 175.510 176.117 0.027 0.000 1.040 353 I CA -0.557 60.754 61.300 0.018 0.000 1.171 353 I CB 1.365 39.351 38.000 -0.023 0.000 1.312 353 I HN 0.201 nan 8.210 nan 0.000 0.470 354 K N 4.352 124.796 120.400 0.073 0.000 2.469 354 K HA 0.237 4.556 4.320 -0.000 0.000 0.274 354 K C -0.647 175.981 176.600 0.046 0.000 0.983 354 K CA -0.098 56.260 56.287 0.117 0.000 0.974 354 K CB 0.908 33.517 32.500 0.182 0.000 0.913 354 K HN 0.326 nan 8.250 nan 0.000 0.493 355 L N 3.473 124.663 121.223 -0.054 0.000 2.362 355 L HA 0.411 4.750 4.340 -0.000 0.000 0.275 355 L C -1.653 175.050 176.870 -0.279 0.000 0.998 355 L CA -0.317 54.446 54.840 -0.129 0.000 0.820 355 L CB 0.884 42.839 42.059 -0.172 0.000 1.270 355 L HN 0.484 nan 8.230 nan 0.000 0.415 356 Y N 3.091 123.348 120.300 -0.071 0.000 2.562 356 Y HA 0.755 5.305 4.550 -0.000 0.000 0.343 356 Y C -0.604 175.290 175.900 -0.009 0.000 1.025 356 Y CA -0.972 57.131 58.100 0.004 0.000 1.082 356 Y CB 2.408 40.895 38.460 0.046 0.000 1.264 356 Y HN 0.231 nan 8.280 nan 0.000 0.478 357 V N 2.478 122.499 119.914 0.179 0.000 2.447 357 V HA 0.367 4.487 4.120 -0.000 0.000 0.292 357 V C -0.481 175.702 176.094 0.149 0.000 1.021 357 V CA -1.452 60.917 62.300 0.116 0.000 0.850 357 V CB 1.284 33.129 31.823 0.037 0.000 1.005 357 V HN 0.773 nan 8.190 nan 0.000 0.426 358 R N 4.186 124.774 120.500 0.148 0.000 3.251 358 R HA -0.206 4.134 4.340 -0.000 0.000 0.249 358 R C 0.486 176.899 176.300 0.188 0.000 0.949 358 R CA 0.560 56.746 56.100 0.144 0.000 0.645 358 R CB -1.345 29.014 30.300 0.098 0.000 1.065 358 R HN 0.827 nan 8.270 nan 0.000 0.452 359 R N -3.062 117.606 120.500 0.280 0.000 3.531 359 R HA -0.186 4.154 4.340 -0.000 0.000 0.280 359 R C -0.821 175.711 176.300 0.387 0.000 1.130 359 R CA 1.064 57.372 56.100 0.345 0.000 0.757 359 R CB -1.480 28.939 30.300 0.198 0.000 1.218 359 R HN 0.182 nan 8.270 nan 0.000 0.454 360 V N 1.364 121.535 119.914 0.428 0.000 2.569 360 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 360 V C -0.283 176.008 176.094 0.328 0.000 1.044 360 V CA -0.903 61.616 62.300 0.365 0.000 0.874 360 V CB 1.644 33.582 31.823 0.192 0.000 1.002 360 V HN 0.217 nan 8.190 nan 0.000 0.424 361 F N 6.134 126.152 119.950 0.112 0.000 2.504 361 F HA 0.346 4.873 4.527 0.000 0.000 0.369 361 F C 0.723 176.394 175.800 -0.215 0.000 1.082 361 F CA 0.049 57.832 58.000 -0.362 0.000 1.216 361 F CB 0.608 39.391 39.000 -0.363 0.000 1.108 361 F HN 0.355 nan 8.300 nan 0.000 0.554 362 I N 5.334 125.324 120.570 -0.968 0.000 3.196 362 I HA 0.133 4.303 4.170 -0.000 0.000 0.248 362 I C 0.376 175.822 176.117 -1.119 0.000 1.105 362 I CA 0.787 61.618 61.300 -0.781 0.000 1.482 362 I CB -0.574 37.170 38.000 -0.426 0.000 1.400 362 I HN 0.670 nan 8.210 nan 0.000 0.464 363 M N -1.388 117.533 119.600 -1.130 0.000 2.578 363 M HA 0.423 4.903 4.480 -0.000 0.000 0.276 363 M C -0.758 175.358 176.300 -0.307 0.000 1.245 363 M CA -0.520 54.375 55.300 -0.674 0.000 0.871 363 M CB 2.698 35.101 32.600 -0.328 0.000 1.722 363 M HN -0.192 nan 8.290 nan 0.000 0.473 364 D N 0.695 121.093 120.400 -0.003 0.000 2.369 364 D HA 0.181 4.820 4.640 -0.000 0.000 0.211 364 D C -0.133 176.177 176.300 0.017 0.000 1.077 364 D CA 0.687 54.753 54.000 0.111 0.000 0.842 364 D CB 0.540 41.444 40.800 0.173 0.000 0.947 364 D HN 0.645 nan 8.370 nan 0.000 0.509 365 S N -0.323 115.358 115.700 -0.032 0.000 2.327 365 S HA 0.256 4.726 4.470 -0.000 0.000 0.203 365 S C -0.230 174.338 174.600 -0.054 0.000 1.326 365 S CA -0.827 57.353 58.200 -0.032 0.000 1.248 365 S CB -0.488 62.698 63.200 -0.023 0.000 1.199 365 S HN 0.156 nan 8.310 nan 0.000 0.422 366 C N 2.502 121.764 119.300 -0.064 0.000 2.203 366 C HA 0.419 4.879 4.460 -0.000 0.000 0.325 366 C C 1.054 176.010 174.990 -0.056 0.000 1.156 366 C CA -0.372 58.604 59.018 -0.070 0.000 1.597 366 C CB -0.770 26.914 27.740 -0.092 0.000 2.148 366 C HN 0.720 nan 8.230 nan 0.000 0.472 367 D N 1.874 122.247 120.400 -0.044 0.000 2.277 367 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 367 D C 1.552 177.829 176.300 -0.038 0.000 0.962 367 D CA 1.134 55.114 54.000 -0.034 0.000 0.865 367 D CB 0.245 41.033 40.800 -0.020 0.000 0.939 367 D HN 0.743 nan 8.370 nan 0.000 0.510 368 E N -0.012 120.160 120.200 -0.046 0.000 2.511 368 E HA 0.065 4.414 4.350 -0.000 0.000 0.196 368 E C 1.903 178.463 176.600 -0.066 0.000 1.066 368 E CA -0.121 56.250 56.400 -0.048 0.000 0.871 368 E CB 0.193 29.864 29.700 -0.048 0.000 0.863 368 E HN 0.236 nan 8.360 nan 0.000 0.520 369 L N 0.262 121.439 121.223 -0.078 0.000 2.217 369 L HA 0.111 4.451 4.340 -0.000 0.000 0.211 369 L C 0.768 177.587 176.870 -0.086 0.000 1.107 369 L CA 0.736 55.517 54.840 -0.098 0.000 0.783 369 L CB 0.305 42.302 42.059 -0.104 0.000 0.919 369 L HN 0.166 nan 8.230 nan 0.000 0.442 370 I N -1.586 118.939 120.570 -0.075 0.000 2.787 370 I HA 0.283 4.453 4.170 -0.000 0.000 0.294 370 I C -2.438 173.638 176.117 -0.068 0.000 1.365 370 I CA -1.755 59.491 61.300 -0.089 0.000 1.029 370 I CB 2.532 40.455 38.000 -0.129 0.000 1.313 370 I HN -0.245 nan 8.210 nan 0.000 0.431 371 P HA 0.113 nan 4.420 nan 0.000 0.272 371 P C -0.130 177.164 177.300 -0.010 0.000 1.248 371 P CA 0.087 63.201 63.100 0.023 0.000 0.799 371 P CB 0.588 32.379 31.700 0.151 0.000 0.997 372 E N -0.516 119.746 120.200 0.104 0.000 2.102 372 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 372 E C 1.811 178.481 176.600 0.117 0.000 0.971 372 E CA 0.450 56.900 56.400 0.084 0.000 0.821 372 E CB -0.442 29.321 29.700 0.106 0.000 0.777 372 E HN 0.556 nan 8.360 nan 0.000 0.460 373 Y N 0.125 120.464 120.300 0.064 0.000 2.298 373 Y HA -0.132 4.418 4.550 -0.000 0.000 0.287 373 Y C 1.346 177.317 175.900 0.119 0.000 1.164 373 Y CA 0.898 59.067 58.100 0.115 0.000 1.229 373 Y CB -0.592 37.950 38.460 0.137 0.000 0.977 373 Y HN -0.039 nan 8.280 nan 0.000 0.538 374 L N 2.221 123.102 121.223 -0.570 0.000 2.645 374 L HA 0.040 4.380 4.340 -0.000 0.000 0.234 374 L C 1.322 177.835 176.870 -0.594 0.000 1.165 374 L CA 0.364 54.775 54.840 -0.716 0.000 0.944 374 L CB -0.741 40.863 42.059 -0.758 0.000 1.149 374 L HN 0.375 nan 8.230 nan 0.000 0.446 375 N N 0.574 119.130 118.700 -0.240 0.000 2.585 375 N HA -0.264 4.476 4.740 -0.000 0.000 0.188 375 N C 1.430 176.875 175.510 -0.107 0.000 1.102 375 N CA 1.031 54.002 53.050 -0.131 0.000 0.920 375 N CB -0.666 37.822 38.487 0.002 0.000 0.963 375 N HN 0.522 nan 8.380 nan 0.000 0.447 376 F N -0.405 119.492 119.950 -0.089 0.000 2.558 376 F HA 0.363 4.890 4.527 0.000 0.000 0.298 376 F C 0.560 176.300 175.800 -0.101 0.000 1.119 376 F CA -0.791 57.130 58.000 -0.132 0.000 1.451 376 F CB -0.274 38.455 39.000 -0.451 0.000 1.091 376 F HN -0.179 nan 8.300 nan 0.000 0.563 377 I N 4.037 124.307 120.570 -0.501 0.000 2.517 377 I HA 0.112 4.282 4.170 -0.000 0.000 0.285 377 I C 0.079 176.198 176.117 0.004 0.000 1.106 377 I CA 0.105 61.269 61.300 -0.228 0.000 1.402 377 I CB 0.149 37.938 38.000 -0.352 0.000 1.399 377 I HN 0.132 nan 8.210 nan 0.000 0.535 378 R N 5.249 125.862 120.500 0.188 0.000 2.265 378 R HA 0.717 5.057 4.340 -0.000 0.000 0.319 378 R C 0.245 176.757 176.300 0.353 0.000 1.006 378 R CA -0.435 55.817 56.100 0.254 0.000 0.880 378 R CB 1.601 32.103 30.300 0.338 0.000 1.077 378 R HN 0.881 nan 8.270 nan 0.000 0.454 379 G N 0.104 109.047 108.800 0.239 0.000 2.706 379 G HA2 0.561 4.521 3.960 -0.000 0.000 0.307 379 G HA3 0.561 4.521 3.960 -0.000 0.000 0.307 379 G C -1.261 173.736 174.900 0.162 0.000 1.307 379 G CA -0.225 45.022 45.100 0.246 0.000 0.790 379 G HN 0.426 nan 8.290 nan 0.000 0.503 380 V N -3.158 116.791 119.914 0.058 0.000 3.078 380 V HA 0.930 5.050 4.120 -0.000 0.000 0.311 380 V C -1.174 174.792 176.094 -0.212 0.000 1.138 380 V CA -1.048 61.201 62.300 -0.085 0.000 1.007 380 V CB 1.635 33.260 31.823 -0.330 0.000 1.045 380 V HN 0.965 nan 8.190 nan 0.000 0.432 381 V N 1.844 121.638 119.914 -0.201 0.000 2.668 381 V HA 0.559 4.679 4.120 -0.000 0.000 0.304 381 V C -1.600 174.411 176.094 -0.139 0.000 1.071 381 V CA -0.097 62.099 62.300 -0.174 0.000 0.894 381 V CB 1.803 33.540 31.823 -0.144 0.000 1.008 381 V HN 1.107 nan 8.190 nan 0.000 0.425 382 D N 2.975 123.304 120.400 -0.119 0.000 2.454 382 D HA 0.312 4.952 4.640 -0.000 0.000 0.247 382 D C -0.286 176.087 176.300 0.122 0.000 1.129 382 D CA 0.138 54.148 54.000 0.017 0.000 0.877 382 D CB 1.798 42.627 40.800 0.049 0.000 1.082 382 D HN 0.465 nan 8.370 nan 0.000 0.537 383 S N 2.330 118.089 115.700 0.098 0.000 2.489 383 S HA 0.448 4.918 4.470 -0.000 0.000 0.277 383 S C 1.239 175.906 174.600 0.112 0.000 1.230 383 S CA 0.209 58.473 58.200 0.106 0.000 1.053 383 S CB 1.197 64.404 63.200 0.011 0.000 0.955 383 S HN 0.503 nan 8.310 nan 0.000 0.488 384 E N 3.004 123.278 120.200 0.124 0.000 2.158 384 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 384 E C 0.777 177.418 176.600 0.068 0.000 0.982 384 E CA 1.129 57.584 56.400 0.092 0.000 0.823 384 E CB -0.343 29.405 29.700 0.081 0.000 0.766 384 E HN 0.867 nan 8.360 nan 0.000 0.468 385 D N -0.571 119.869 120.400 0.067 0.000 2.427 385 D HA 0.252 4.891 4.640 -0.000 0.000 0.224 385 D C -0.101 176.213 176.300 0.024 0.000 1.157 385 D CA -0.046 53.981 54.000 0.046 0.000 0.828 385 D CB 0.436 41.269 40.800 0.055 0.000 0.974 385 D HN 0.294 nan 8.370 nan 0.000 0.498 386 L N 1.613 122.845 121.223 0.016 0.000 2.330 386 L HA 0.404 4.743 4.340 -0.000 0.000 0.271 386 L C -1.940 174.926 176.870 -0.007 0.000 1.013 386 L CA -1.708 53.128 54.840 -0.006 0.000 0.816 386 L CB 2.096 44.139 42.059 -0.027 0.000 1.287 386 L HN -0.203 nan 8.230 nan 0.000 0.435 387 P HA 0.057 nan 4.420 nan 0.000 0.289 387 P C -0.678 176.606 177.300 -0.027 0.000 1.299 387 P CA -0.518 62.572 63.100 -0.017 0.000 0.766 387 P CB 0.996 32.684 31.700 -0.019 0.000 1.226 388 L N 1.311 122.519 121.223 -0.026 0.000 2.923 388 L HA 0.234 4.574 4.340 -0.000 0.000 0.231 388 L C 0.982 177.828 176.870 -0.040 0.000 1.300 388 L CA 0.037 54.854 54.840 -0.038 0.000 1.184 388 L CB -2.133 39.909 42.059 -0.028 0.000 1.511 388 L HN 0.500 nan 8.230 nan 0.000 0.448 389 N N 2.062 120.736 118.700 -0.043 0.000 3.401 389 N HA -0.376 4.364 4.740 -0.000 0.000 0.217 389 N C 0.925 176.417 175.510 -0.029 0.000 0.158 389 N CA 3.150 56.175 53.050 -0.040 0.000 3.479 389 N CB -1.000 37.459 38.487 -0.048 0.000 1.108 389 N HN 0.382 nan 8.380 nan 0.000 0.294 390 I N 0.429 120.984 120.570 -0.025 0.000 3.205 390 I HA 0.342 4.512 4.170 -0.000 0.000 0.283 390 I C 1.656 177.765 176.117 -0.014 0.000 1.157 390 I CA 1.369 62.658 61.300 -0.019 0.000 1.675 390 I CB -1.322 36.667 38.000 -0.017 0.000 1.241 390 I HN 0.419 nan 8.210 nan 0.000 0.669 391 S N 0.711 116.403 115.700 -0.014 0.000 2.539 391 S HA 0.385 4.855 4.470 -0.000 0.000 0.221 391 S C 1.892 176.486 174.600 -0.010 0.000 0.987 391 S CA 0.679 58.873 58.200 -0.010 0.000 0.929 391 S CB 0.009 63.204 63.200 -0.009 0.000 0.832 391 S HN 1.563 nan 8.310 nan 0.000 0.492 392 R N -0.198 120.294 120.500 -0.013 0.000 4.000 392 R HA -0.252 4.088 4.340 -0.000 0.000 0.348 392 R C 0.224 176.517 176.300 -0.011 0.000 1.204 392 R CA 1.959 58.051 56.100 -0.012 0.000 0.987 392 R CB -2.959 27.335 30.300 -0.010 0.000 1.446 392 R HN 0.783 nan 8.270 nan 0.000 0.555 393 E N -0.276 119.917 120.200 -0.012 0.000 2.427 393 E HA 0.647 4.997 4.350 -0.000 0.000 0.259 393 E C 0.889 177.482 176.600 -0.013 0.000 1.267 393 E CA 0.236 56.630 56.400 -0.010 0.000 1.425 393 E CB 0.090 29.785 29.700 -0.008 0.000 1.482 393 E HN 0.712 nan 8.360 nan 0.000 0.460 394 M N 0.426 120.017 119.600 -0.015 0.000 2.595 394 M HA 0.086 4.566 4.480 -0.000 0.000 0.248 394 M C 2.280 178.570 176.300 -0.016 0.000 1.119 394 M CA 0.851 56.141 55.300 -0.018 0.000 1.079 394 M CB -0.228 32.360 32.600 -0.019 0.000 1.472 394 M HN 0.604 nan 8.290 nan 0.000 0.501 395 L N -0.433 120.782 121.223 -0.012 0.000 2.017 395 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 395 L C 1.944 178.808 176.870 -0.011 0.000 1.073 395 L CA 2.254 57.088 54.840 -0.010 0.000 0.745 395 L CB -1.757 40.297 42.059 -0.007 0.000 0.894 395 L HN 0.411 nan 8.230 nan 0.000 0.432 396 Q N -1.363 118.431 119.800 -0.010 0.000 2.230 396 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 396 Q C 2.306 178.296 176.000 -0.016 0.000 0.963 396 Q CA 1.281 57.079 55.803 -0.009 0.000 0.866 396 Q CB -0.117 28.619 28.738 -0.005 0.000 0.931 396 Q HN 0.837 nan 8.270 nan 0.000 0.452 397 Q N -0.129 119.658 119.800 -0.021 0.000 2.062 397 Q HA -0.236 4.104 4.340 -0.000 0.000 0.209 397 Q C 2.230 178.210 176.000 -0.034 0.000 0.996 397 Q CA 1.804 57.588 55.803 -0.031 0.000 0.859 397 Q CB -0.198 28.520 28.738 -0.034 0.000 0.920 397 Q HN 0.246 nan 8.270 nan 0.000 0.415 398 S N 0.058 115.742 115.700 -0.027 0.000 2.382 398 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 398 S C 1.732 176.318 174.600 -0.024 0.000 1.027 398 S CA 1.223 59.407 58.200 -0.027 0.000 0.991 398 S CB -0.023 63.165 63.200 -0.020 0.000 0.823 398 S HN 0.232 nan 8.310 nan 0.000 0.469 399 K N 0.502 120.892 120.400 -0.017 0.000 2.062 399 K HA 0.127 4.447 4.320 -0.000 0.000 0.205 399 K C 1.923 178.516 176.600 -0.012 0.000 1.051 399 K CA 0.956 57.237 56.287 -0.010 0.000 0.941 399 K CB -0.184 32.315 32.500 -0.003 0.000 0.719 399 K HN 0.272 nan 8.250 nan 0.000 0.440 400 I N 1.157 121.716 120.570 -0.017 0.000 2.226 400 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 400 I C 1.932 178.010 176.117 -0.066 0.000 1.100 400 I CA 1.171 62.457 61.300 -0.024 0.000 1.374 400 I CB -0.142 37.845 38.000 -0.022 0.000 1.057 400 I HN 0.131 nan 8.210 nan 0.000 0.413 401 L N 0.223 121.402 121.223 -0.074 0.000 2.201 401 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 401 L C 2.502 179.321 176.870 -0.086 0.000 1.105 401 L CA 0.923 55.702 54.840 -0.102 0.000 0.775 401 L CB -0.547 41.462 42.059 -0.083 0.000 0.913 401 L HN 0.187 nan 8.230 nan 0.000 0.440 402 K N 0.509 120.878 120.400 -0.051 0.000 2.025 402 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 402 K C 1.869 178.458 176.600 -0.017 0.000 1.049 402 K CA 1.370 57.639 56.287 -0.029 0.000 0.933 402 K CB -0.401 32.091 32.500 -0.014 0.000 0.714 402 K HN 0.005 nan 8.250 nan 0.000 0.438 403 V N 1.082 120.994 119.914 -0.003 0.000 2.427 403 V HA -0.192 3.927 4.120 -0.000 0.000 0.248 403 V C 2.232 178.356 176.094 0.050 0.000 1.051 403 V CA 1.695 64.024 62.300 0.049 0.000 1.048 403 V CB -0.394 31.485 31.823 0.092 0.000 0.666 403 V HN 0.268 nan 8.190 nan 0.000 0.456 404 I N -0.148 120.354 120.570 -0.115 0.000 2.151 404 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 404 I C 2.769 178.801 176.117 -0.141 0.000 1.080 404 I CA 1.989 63.036 61.300 -0.422 0.000 1.339 404 I CB -0.502 37.069 38.000 -0.714 0.000 1.039 404 I HN 0.222 nan 8.210 nan 0.000 0.409 405 R N 2.000 122.441 120.500 -0.098 0.000 2.096 405 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 405 R C 2.316 178.616 176.300 -0.000 0.000 1.127 405 R CA 1.994 58.065 56.100 -0.048 0.000 0.968 405 R CB -0.139 30.132 30.300 -0.048 0.000 0.861 405 R HN 0.466 nan 8.270 nan 0.000 0.440 406 K N -0.592 119.820 120.400 0.020 0.000 2.217 406 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 406 K C 1.599 178.218 176.600 0.031 0.000 1.051 406 K CA 1.319 57.621 56.287 0.025 0.000 0.952 406 K CB -0.151 32.365 32.500 0.026 0.000 0.736 406 K HN 0.121 nan 8.250 nan 0.000 0.453 407 N N 1.420 120.180 118.700 0.100 0.000 2.109 407 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 407 N C 1.951 177.481 175.510 0.033 0.000 1.034 407 N CA 1.331 54.456 53.050 0.125 0.000 0.846 407 N CB -0.097 38.661 38.487 0.452 0.000 1.010 407 N HN 0.175 nan 8.380 nan 0.000 0.425 408 I N 1.310 121.992 120.570 0.186 0.000 2.065 408 I HA -0.317 3.853 4.170 -0.000 0.000 0.236 408 I C 2.325 178.404 176.117 -0.063 0.000 1.028 408 I CA 1.395 62.772 61.300 0.129 0.000 1.299 408 I CB -0.782 37.268 38.000 0.083 0.000 1.015 408 I HN -0.077 nan 8.210 nan 0.000 0.396 409 V N 1.026 120.901 119.914 -0.065 0.000 2.278 409 V HA -0.375 3.745 4.120 -0.000 0.000 0.251 409 V C 2.599 178.615 176.094 -0.130 0.000 1.062 409 V CA 2.413 64.658 62.300 -0.092 0.000 1.038 409 V CB -0.849 30.964 31.823 -0.017 0.000 0.646 409 V HN 0.467 nan 8.190 nan 0.000 0.447 410 K N -0.078 120.251 120.400 -0.119 0.000 2.074 410 K HA -0.294 4.026 4.320 -0.000 0.000 0.209 410 K C 2.171 178.619 176.600 -0.254 0.000 1.048 410 K CA 2.149 58.345 56.287 -0.151 0.000 0.926 410 K CB -0.114 32.302 32.500 -0.140 0.000 0.713 410 K HN 0.272 nan 8.250 nan 0.000 0.444 411 K N -0.146 120.035 120.400 -0.365 0.000 2.305 411 K HA 0.045 4.365 4.320 -0.000 0.000 0.199 411 K C 1.754 178.098 176.600 -0.427 0.000 1.047 411 K CA 0.644 56.643 56.287 -0.481 0.000 0.976 411 K CB 0.096 32.052 32.500 -0.906 0.000 0.765 411 K HN 0.212 nan 8.250 nan 0.000 0.474 412 C N 0.039 119.072 119.300 -0.445 0.000 2.457 412 C HA 0.067 4.527 4.460 -0.000 0.000 0.278 412 C C 2.230 176.551 174.990 -1.115 0.000 1.309 412 C CA 0.276 58.857 59.018 -0.728 0.000 1.735 412 C CB -0.687 26.661 27.740 -0.653 0.000 1.992 412 C HN 0.430 nan 8.230 nan 0.000 0.493 413 L N 0.769 121.629 121.223 -0.605 0.000 2.093 413 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 413 L C 2.720 179.462 176.870 -0.214 0.000 1.085 413 L CA 1.663 56.312 54.840 -0.318 0.000 0.755 413 L CB -0.745 41.276 42.059 -0.063 0.000 0.904 413 L HN 0.467 nan 8.230 nan 0.000 0.435 414 E N 0.590 120.648 120.200 -0.237 0.000 2.058 414 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 414 E C 2.221 178.723 176.600 -0.165 0.000 0.997 414 E CA 1.545 57.841 56.400 -0.173 0.000 0.801 414 E CB -0.076 29.503 29.700 -0.202 0.000 0.746 414 E HN 0.302 nan 8.360 nan 0.000 0.450 415 L N 0.393 121.458 121.223 -0.264 0.000 2.056 415 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 415 L C 2.006 178.848 176.870 -0.046 0.000 1.078 415 L CA 1.583 56.308 54.840 -0.191 0.000 0.749 415 L CB -0.663 41.241 42.059 -0.258 0.000 0.901 415 L HN 0.128 nan 8.230 nan 0.000 0.433 416 F N -0.077 119.820 119.950 -0.089 0.000 2.126 416 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 416 F C 2.685 178.472 175.800 -0.021 0.000 1.096 416 F CA 1.244 59.201 58.000 -0.071 0.000 1.255 416 F CB -1.745 37.301 39.000 0.077 0.000 0.997 416 F HN 0.092 nan 8.300 nan 0.000 0.479 417 S N -0.292 115.489 115.700 0.135 0.000 2.368 417 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 417 S C 1.867 176.448 174.600 -0.030 0.000 1.029 417 S CA 1.303 59.512 58.200 0.015 0.000 0.988 417 S CB -0.397 62.806 63.200 0.004 0.000 0.838 417 S HN 0.445 nan 8.310 nan 0.000 0.462 418 E N 0.867 121.058 120.200 -0.016 0.000 2.038 418 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 418 E C 2.045 178.646 176.600 0.000 0.000 1.000 418 E CA 1.013 57.402 56.400 -0.018 0.000 0.803 418 E CB -0.283 29.402 29.700 -0.025 0.000 0.750 418 E HN 0.218 nan 8.360 nan 0.000 0.448 419 L N 0.803 122.049 121.223 0.038 0.000 2.187 419 L HA -0.103 4.237 4.340 -0.000 0.000 0.213 419 L C 2.006 178.947 176.870 0.118 0.000 1.100 419 L CA 1.620 56.520 54.840 0.100 0.000 0.765 419 L CB -0.427 41.705 42.059 0.122 0.000 0.904 419 L HN 0.052 nan 8.230 nan 0.000 0.437 420 A N -1.512 121.258 122.820 -0.082 0.000 2.239 420 A HA -0.100 4.220 4.320 -0.000 0.000 0.209 420 A C 2.030 179.502 177.584 -0.187 0.000 1.171 420 A CA 1.071 52.851 52.037 -0.428 0.000 0.768 420 A CB -0.491 18.041 19.000 -0.780 0.000 0.790 420 A HN 0.589 nan 8.150 nan 0.000 0.478 421 E N 0.473 120.630 120.200 -0.072 0.000 2.400 421 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 421 E C -0.298 176.300 176.600 -0.003 0.000 1.012 421 E CA 0.441 56.818 56.400 -0.038 0.000 0.875 421 E CB 0.220 29.905 29.700 -0.025 0.000 0.859 421 E HN 0.761 nan 8.360 nan 0.000 0.498 422 D N 0.030 120.446 120.400 0.027 0.000 2.454 422 D HA 0.121 4.760 4.640 -0.000 0.000 0.225 422 D C 0.974 177.323 176.300 0.082 0.000 1.081 422 D CA -0.055 53.974 54.000 0.048 0.000 0.864 422 D CB 1.504 42.334 40.800 0.051 0.000 1.040 422 D HN -0.088 nan 8.370 nan 0.000 0.517 423 K N 3.345 123.783 120.400 0.063 0.000 2.097 423 K HA -0.259 4.060 4.320 -0.000 0.000 0.214 423 K C 1.569 178.235 176.600 0.109 0.000 1.052 423 K CA 1.771 58.106 56.287 0.080 0.000 0.932 423 K CB -0.860 31.669 32.500 0.049 0.000 0.716 423 K HN 0.603 nan 8.250 nan 0.000 0.455 424 E N -0.201 120.050 120.200 0.086 0.000 2.112 424 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 424 E C 1.833 178.484 176.600 0.086 0.000 0.979 424 E CA 0.904 57.349 56.400 0.074 0.000 0.814 424 E CB -0.111 29.620 29.700 0.052 0.000 0.762 424 E HN 0.583 nan 8.360 nan 0.000 0.460 425 N N 0.186 118.949 118.700 0.105 0.000 2.376 425 N HA -0.073 4.666 4.740 -0.000 0.000 0.177 425 N C 1.500 177.117 175.510 0.178 0.000 1.024 425 N CA 0.305 53.423 53.050 0.113 0.000 0.893 425 N CB -0.256 38.287 38.487 0.094 0.000 0.980 425 N HN 0.190 nan 8.380 nan 0.000 0.439 426 Y N 1.574 121.940 120.300 0.109 0.000 2.274 426 Y HA -0.158 4.392 4.550 -0.000 0.000 0.290 426 Y C 2.345 178.381 175.900 0.226 0.000 1.145 426 Y CA 1.491 59.703 58.100 0.185 0.000 1.203 426 Y CB 0.185 38.714 38.460 0.115 0.000 0.984 426 Y HN -0.043 nan 8.280 nan 0.000 0.533 427 K N 0.672 121.145 120.400 0.121 0.000 2.031 427 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 427 K C 2.484 179.079 176.600 -0.010 0.000 1.049 427 K CA 1.795 58.110 56.287 0.046 0.000 0.939 427 K CB -0.271 32.263 32.500 0.058 0.000 0.717 427 K HN 0.181 nan 8.250 nan 0.000 0.438 428 K N 1.013 121.420 120.400 0.012 0.000 2.020 428 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 428 K C 1.867 178.430 176.600 -0.062 0.000 1.050 428 K CA 1.954 58.228 56.287 -0.022 0.000 0.929 428 K CB -1.489 31.019 32.500 0.014 0.000 0.714 428 K HN 0.423 nan 8.250 nan 0.000 0.443 429 F N -0.219 119.638 119.950 -0.154 0.000 2.075 429 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 429 F C 2.299 177.918 175.800 -0.302 0.000 1.113 429 F CA 1.903 59.793 58.000 -0.183 0.000 1.218 429 F CB -0.546 38.335 39.000 -0.199 0.000 0.984 429 F HN 0.343 nan 8.300 nan 0.000 0.472 430 Y N 1.192 121.039 120.300 -0.754 0.000 2.224 430 Y HA -0.205 4.345 4.550 -0.000 0.000 0.289 430 Y C 2.547 178.089 175.900 -0.597 0.000 1.146 430 Y CA 2.197 59.794 58.100 -0.838 0.000 1.182 430 Y CB -0.734 37.360 38.460 -0.610 0.000 0.983 430 Y HN 0.336 nan 8.280 nan 0.000 0.524 431 E N -0.588 119.367 120.200 -0.408 0.000 2.153 431 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 431 E C 2.161 178.442 176.600 -0.532 0.000 0.988 431 E CA 0.971 57.141 56.400 -0.382 0.000 0.811 431 E CB -0.192 29.379 29.700 -0.215 0.000 0.746 431 E HN 0.546 nan 8.360 nan 0.000 0.466 432 A N -0.267 122.129 122.820 -0.707 0.000 1.878 432 A HA -0.006 4.314 4.320 -0.000 0.000 0.213 432 A C 1.033 177.882 177.584 -1.224 0.000 1.192 432 A CA 0.786 52.178 52.037 -1.075 0.000 0.619 432 A CB 0.000 18.098 19.000 -1.504 0.000 0.837 432 A HN 0.287 nan 8.150 nan 0.000 0.446 433 F N -0.170 119.267 119.950 -0.854 0.000 2.814 433 F HA 0.179 4.706 4.527 0.000 0.000 0.326 433 F C 1.861 177.145 175.800 -0.861 0.000 1.159 433 F CA -0.039 57.416 58.000 -0.908 0.000 1.234 433 F CB 0.125 38.328 39.000 -1.328 0.000 1.016 433 F HN 0.221 nan 8.300 nan 0.000 0.510 434 S N -0.745 114.469 115.700 -0.810 0.000 2.387 434 S HA -0.177 4.292 4.470 -0.000 0.000 0.226 434 S C 2.122 176.501 174.600 -0.368 0.000 1.026 434 S CA 0.894 58.588 58.200 -0.842 0.000 0.972 434 S CB -0.213 62.082 63.200 -1.508 0.000 0.814 434 S HN 0.417 nan 8.310 nan 0.000 0.477 435 K N 1.748 121.988 120.400 -0.267 0.000 2.059 435 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 435 K C 1.680 178.291 176.600 0.020 0.000 1.050 435 K CA 2.038 58.271 56.287 -0.090 0.000 0.927 435 K CB -0.381 32.079 32.500 -0.066 0.000 0.714 435 K HN 0.444 nan 8.250 nan 0.000 0.447 436 N N 0.429 119.168 118.700 0.064 0.000 2.244 436 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 436 N C 1.653 177.374 175.510 0.352 0.000 1.016 436 N CA 1.040 54.250 53.050 0.266 0.000 0.866 436 N CB -0.086 38.634 38.487 0.389 0.000 0.980 436 N HN 0.161 nan 8.380 nan 0.000 0.430 437 L N 0.539 121.888 121.223 0.210 0.000 2.056 437 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 437 L C 2.004 178.962 176.870 0.147 0.000 1.078 437 L CA 1.151 56.136 54.840 0.241 0.000 0.749 437 L CB -0.315 41.860 42.059 0.193 0.000 0.901 437 L HN 0.115 nan 8.230 nan 0.000 0.433 438 K N 0.233 120.696 120.400 0.105 0.000 2.097 438 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 438 K C 2.084 178.760 176.600 0.126 0.000 1.049 438 K CA 1.086 57.436 56.287 0.106 0.000 0.933 438 K CB -0.137 32.422 32.500 0.098 0.000 0.717 438 K HN 0.245 nan 8.250 nan 0.000 0.442 439 L N -0.170 121.133 121.223 0.134 0.000 2.141 439 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 439 L C 2.376 179.232 176.870 -0.023 0.000 1.094 439 L CA 1.242 56.171 54.840 0.149 0.000 0.763 439 L CB -0.703 41.457 42.059 0.168 0.000 0.908 439 L HN 0.348 nan 8.230 nan 0.000 0.437 440 G N -0.068 108.556 108.800 -0.293 0.000 2.534 440 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 440 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 440 G C 1.587 176.283 174.900 -0.341 0.000 1.128 440 G CA 0.033 44.616 45.100 -0.862 0.000 0.784 440 G HN 0.248 nan 8.290 nan 0.000 0.542 441 I N 0.059 120.567 120.570 -0.104 0.000 2.252 441 I HA -0.167 4.002 4.170 -0.000 0.000 0.245 441 I C 2.501 178.613 176.117 -0.008 0.000 1.102 441 I CA 1.447 62.730 61.300 -0.028 0.000 1.385 441 I CB -0.289 37.720 38.000 0.015 0.000 1.064 441 I HN 0.228 nan 8.210 nan 0.000 0.414 442 H N 1.053 120.090 119.070 -0.055 0.000 2.326 442 H HA -0.171 4.385 4.556 -0.000 0.000 0.301 442 H C 2.110 177.423 175.328 -0.025 0.000 1.081 442 H CA 2.031 58.066 56.048 -0.021 0.000 1.334 442 H CB -0.019 29.802 29.762 0.098 0.000 1.385 442 H HN 0.291 nan 8.280 nan 0.000 0.504 443 E N -0.909 119.119 120.200 -0.288 0.000 2.285 443 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 443 E C -0.104 176.361 176.600 -0.226 0.000 0.997 443 E CA 0.663 56.862 56.400 -0.335 0.000 0.845 443 E CB 0.339 29.943 29.700 -0.160 0.000 0.782 443 E HN 0.342 nan 8.360 nan 0.000 0.491 444 D N -0.331 119.939 120.400 -0.217 0.000 2.513 444 D HA 0.068 4.708 4.640 -0.000 0.000 0.295 444 D C 0.374 176.633 176.300 -0.069 0.000 1.202 444 D CA -0.062 53.873 54.000 -0.109 0.000 0.849 444 D CB 0.635 41.376 40.800 -0.097 0.000 1.116 444 D HN 0.031 nan 8.370 nan 0.000 0.502 445 S N -0.295 115.367 115.700 -0.063 0.000 2.423 445 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 445 S C 1.702 176.295 174.600 -0.011 0.000 1.014 445 S CA 0.905 59.083 58.200 -0.036 0.000 0.965 445 S CB -0.221 62.956 63.200 -0.039 0.000 0.785 445 S HN 0.320 nan 8.310 nan 0.000 0.495 446 T N 2.643 117.194 114.554 -0.004 0.000 2.915 446 T HA 0.055 4.404 4.350 -0.000 0.000 0.269 446 T C 1.113 175.825 174.700 0.020 0.000 1.071 446 T CA 1.020 63.125 62.100 0.007 0.000 1.132 446 T CB -0.281 68.593 68.868 0.009 0.000 0.878 446 T HN 0.454 nan 8.240 nan 0.000 0.479 447 N N 0.665 119.386 118.700 0.034 0.000 2.238 447 N HA 0.161 4.901 4.740 -0.000 0.000 0.222 447 N C 1.472 177.022 175.510 0.067 0.000 1.133 447 N CA -0.100 52.986 53.050 0.060 0.000 0.854 447 N CB 0.294 38.842 38.487 0.101 0.000 1.041 447 N HN 0.366 nan 8.380 nan 0.000 0.510 448 R N 1.394 121.918 120.500 0.040 0.000 2.096 448 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 448 R C 2.129 178.477 176.300 0.081 0.000 1.127 448 R CA 1.205 57.331 56.100 0.045 0.000 0.968 448 R CB 0.118 30.431 30.300 0.021 0.000 0.861 448 R HN 0.099 nan 8.270 nan 0.000 0.440 449 R N -0.061 120.479 120.500 0.068 0.000 2.062 449 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 449 R C 2.355 178.733 176.300 0.129 0.000 1.136 449 R CA 1.722 57.870 56.100 0.080 0.000 0.948 449 R CB -0.211 30.102 30.300 0.023 0.000 0.845 449 R HN 0.026 nan 8.270 nan 0.000 0.430 450 R N 0.897 121.464 120.500 0.112 0.000 2.075 450 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 450 R C 2.203 178.615 176.300 0.187 0.000 1.126 450 R CA 1.490 57.671 56.100 0.135 0.000 0.963 450 R CB -0.937 29.429 30.300 0.111 0.000 0.858 450 R HN 0.326 nan 8.270 nan 0.000 0.435 451 L N 0.509 121.849 121.223 0.196 0.000 2.021 451 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 451 L C 2.415 179.409 176.870 0.207 0.000 1.074 451 L CA 2.115 57.094 54.840 0.231 0.000 0.760 451 L CB -0.699 41.472 42.059 0.186 0.000 0.889 451 L HN 0.425 nan 8.230 nan 0.000 0.433 452 S N -0.985 114.830 115.700 0.192 0.000 2.423 452 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 452 S C 1.605 176.316 174.600 0.185 0.000 1.014 452 S CA 1.119 59.433 58.200 0.190 0.000 0.965 452 S CB -0.356 63.006 63.200 0.271 0.000 0.785 452 S HN 0.508 nan 8.310 nan 0.000 0.495 453 E N 0.783 121.133 120.200 0.250 0.000 2.347 453 E HA 0.121 4.471 4.350 -0.000 0.000 0.196 453 E C 1.562 178.227 176.600 0.108 0.000 1.008 453 E CA 0.598 57.123 56.400 0.209 0.000 0.852 453 E CB -0.214 29.611 29.700 0.210 0.000 0.783 453 E HN 0.569 nan 8.360 nan 0.000 0.505 454 L N 0.689 122.004 121.223 0.154 0.000 2.509 454 L HA 0.107 4.447 4.340 -0.000 0.000 0.222 454 L C 0.750 177.716 176.870 0.160 0.000 1.123 454 L CA -0.115 54.843 54.840 0.196 0.000 0.856 454 L CB 0.050 42.333 42.059 0.374 0.000 0.985 454 L HN 0.058 nan 8.230 nan 0.000 0.456 455 L N 1.142 122.413 121.223 0.080 0.000 2.426 455 L HA 0.181 4.521 4.340 -0.000 0.000 0.271 455 L C 0.090 176.785 176.870 -0.291 0.000 1.169 455 L CA 0.069 54.886 54.840 -0.038 0.000 0.836 455 L CB 0.231 42.307 42.059 0.029 0.000 1.112 455 L HN 0.125 nan 8.230 nan 0.000 0.465 456 R N 2.936 123.033 120.500 -0.671 0.000 2.686 456 R HA 0.567 4.907 4.340 -0.000 0.000 0.283 456 R C -1.560 174.290 176.300 -0.749 0.000 0.978 456 R CA -0.869 54.852 56.100 -0.631 0.000 0.897 456 R CB 2.037 31.849 30.300 -0.813 0.000 1.192 456 R HN 0.394 nan 8.270 nan 0.000 0.457 457 Y N -0.263 119.969 120.300 -0.114 0.000 2.524 457 Y HA 0.340 4.890 4.550 -0.000 0.000 0.347 457 Y C 0.357 176.229 175.900 -0.047 0.000 1.005 457 Y CA -0.981 57.097 58.100 -0.037 0.000 1.025 457 Y CB 1.542 40.006 38.460 0.006 0.000 1.275 457 Y HN 0.537 nan 8.280 nan 0.000 0.460 458 H N 0.418 119.616 119.070 0.214 0.000 2.852 458 H HA 0.411 4.967 4.556 -0.000 0.000 0.362 458 H C 0.317 175.684 175.328 0.064 0.000 1.122 458 H CA 1.013 57.160 56.048 0.164 0.000 1.419 458 H CB 0.812 30.728 29.762 0.257 0.000 1.401 458 H HN 0.747 nan 8.280 nan 0.000 0.609 459 T N -2.739 111.819 114.554 0.007 0.000 2.681 459 T HA 0.186 4.535 4.350 -0.000 0.000 0.296 459 T C 1.076 175.371 174.700 -0.675 0.000 1.157 459 T CA -0.380 61.447 62.100 -0.455 0.000 1.025 459 T CB 0.817 69.623 68.868 -0.105 0.000 1.441 459 T HN 0.520 nan 8.240 nan 0.000 0.504 460 S N -0.811 114.481 115.700 -0.679 0.000 2.595 460 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 460 S C 1.160 175.746 174.600 -0.024 0.000 0.974 460 S CA 0.781 58.871 58.200 -0.183 0.000 0.942 460 S CB -0.601 62.593 63.200 -0.011 0.000 0.766 460 S HN 0.711 nan 8.310 nan 0.000 0.536 461 Q N 0.085 119.863 119.800 -0.037 0.000 2.140 461 Q HA 0.195 4.535 4.340 -0.000 0.000 0.227 461 Q C 1.500 177.515 176.000 0.026 0.000 0.798 461 Q CA 0.470 56.276 55.803 0.004 0.000 0.987 461 Q CB 0.827 29.555 28.738 -0.017 0.000 1.161 461 Q HN 0.723 nan 8.270 nan 0.000 0.480 462 S N -1.024 114.703 115.700 0.045 0.000 2.528 462 S HA 0.225 4.695 4.470 -0.000 0.000 0.219 462 S C 1.341 176.010 174.600 0.115 0.000 0.985 462 S CA 0.520 58.767 58.200 0.078 0.000 0.914 462 S CB 0.132 63.391 63.200 0.099 0.000 0.776 462 S HN 0.459 nan 8.310 nan 0.000 0.526 463 G N 2.552 111.427 108.800 0.124 0.000 2.583 463 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.292 463 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.292 463 G C 0.155 175.163 174.900 0.179 0.000 1.203 463 G CA 0.523 45.698 45.100 0.125 0.000 0.987 463 G HN 0.434 nan 8.290 nan 0.000 0.554 464 D N 2.574 123.064 120.400 0.149 0.000 2.363 464 D HA 0.119 4.758 4.640 -0.000 0.000 0.220 464 D C 1.375 177.842 176.300 0.278 0.000 0.994 464 D CA 1.423 55.531 54.000 0.179 0.000 0.890 464 D CB 0.114 40.980 40.800 0.109 0.000 0.906 464 D HN 0.767 nan 8.370 nan 0.000 0.530 465 E N -0.287 120.043 120.200 0.217 0.000 2.299 465 E HA 0.364 4.714 4.350 -0.000 0.000 0.260 465 E C -0.255 176.347 176.600 0.003 0.000 0.944 465 E CA -0.824 55.636 56.400 0.100 0.000 0.815 465 E CB 1.628 31.361 29.700 0.056 0.000 1.252 465 E HN -0.261 nan 8.360 nan 0.000 0.418 466 M N 1.093 120.612 119.600 -0.136 0.000 2.342 466 M HA 0.322 4.802 4.480 -0.000 0.000 0.332 466 M C 0.132 176.382 176.300 -0.083 0.000 1.166 466 M CA -0.383 54.797 55.300 -0.200 0.000 1.086 466 M CB 0.999 33.434 32.600 -0.274 0.000 1.541 466 M HN 0.686 nan 8.290 nan 0.000 0.462 467 T N 0.675 115.204 114.554 -0.042 0.000 2.916 467 T HA 0.603 4.953 4.350 -0.000 0.000 0.292 467 T C -0.261 174.435 174.700 -0.008 0.000 1.055 467 T CA -0.555 61.542 62.100 -0.005 0.000 1.009 467 T CB 1.256 70.154 68.868 0.051 0.000 1.118 467 T HN 0.807 nan 8.240 nan 0.000 0.497 468 S N 2.647 118.340 115.700 -0.011 0.000 2.693 468 S HA 0.457 4.927 4.470 -0.000 0.000 0.276 468 S C 1.544 176.141 174.600 -0.004 0.000 1.192 468 S CA -0.883 57.298 58.200 -0.032 0.000 0.994 468 S CB 0.525 63.703 63.200 -0.036 0.000 1.012 468 S HN 0.674 nan 8.310 nan 0.000 0.550 469 L N 1.019 122.144 121.223 -0.163 0.000 2.141 469 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 469 L C 3.001 179.904 176.870 0.055 0.000 1.094 469 L CA 1.281 55.920 54.840 -0.335 0.000 0.763 469 L CB -0.772 40.500 42.059 -1.311 0.000 0.908 469 L HN 0.903 nan 8.230 nan 0.000 0.437 470 S N 0.103 115.924 115.700 0.203 0.000 2.356 470 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 470 S C 1.835 176.552 174.600 0.195 0.000 1.032 470 S CA 1.481 59.877 58.200 0.327 0.000 1.005 470 S CB -0.064 63.289 63.200 0.256 0.000 0.867 470 S HN 0.446 nan 8.310 nan 0.000 0.449 471 E N -0.724 119.553 120.200 0.128 0.000 2.110 471 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 471 E C 1.855 178.526 176.600 0.118 0.000 0.988 471 E CA 1.421 57.877 56.400 0.093 0.000 0.804 471 E CB -0.320 29.413 29.700 0.055 0.000 0.745 471 E HN 0.727 nan 8.360 nan 0.000 0.458 472 Y N 1.356 121.674 120.300 0.030 0.000 2.097 472 Y HA -0.265 4.284 4.550 -0.000 0.000 0.282 472 Y C 2.183 178.119 175.900 0.060 0.000 1.152 472 Y CA 1.235 59.354 58.100 0.032 0.000 1.136 472 Y CB -0.476 37.985 38.460 0.001 0.000 0.975 472 Y HN -0.191 nan 8.280 nan 0.000 0.498 473 V N 0.380 120.541 119.914 0.411 0.000 2.392 473 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 473 V C 2.620 178.794 176.094 0.133 0.000 1.059 473 V CA 2.251 64.733 62.300 0.303 0.000 1.051 473 V CB -1.209 30.794 31.823 0.299 0.000 0.658 473 V HN 0.679 nan 8.190 nan 0.000 0.455 474 S N 1.947 117.706 115.700 0.099 0.000 2.402 474 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 474 S C 1.740 176.349 174.600 0.014 0.000 1.021 474 S CA 1.182 59.413 58.200 0.051 0.000 0.974 474 S CB -0.403 62.826 63.200 0.047 0.000 0.800 474 S HN 0.813 nan 8.310 nan 0.000 0.484 475 R N 1.325 121.811 120.500 -0.023 0.000 2.466 475 R HA 0.434 4.774 4.340 -0.000 0.000 0.279 475 R C 0.852 177.096 176.300 -0.095 0.000 0.976 475 R CA -0.312 55.755 56.100 -0.056 0.000 1.081 475 R CB -0.443 29.816 30.300 -0.068 0.000 1.215 475 R HN 0.589 nan 8.270 nan 0.000 0.546 476 M N -0.041 119.508 119.600 -0.085 0.000 2.197 476 M HA 0.367 4.847 4.480 -0.000 0.000 0.305 476 M C -0.597 175.726 176.300 0.038 0.000 1.162 476 M CA -0.426 54.842 55.300 -0.054 0.000 1.099 476 M CB 0.926 33.514 32.600 -0.020 0.000 1.430 476 M HN -0.194 nan 8.290 nan 0.000 0.481 477 K N 0.768 121.234 120.400 0.110 0.000 2.237 477 K HA 0.204 4.524 4.320 -0.000 0.000 0.270 477 K C 1.360 178.017 176.600 0.095 0.000 1.015 477 K CA 0.498 56.862 56.287 0.128 0.000 0.949 477 K CB 0.952 33.595 32.500 0.239 0.000 0.976 477 K HN 0.825 nan 8.250 nan 0.000 0.472 478 E N 1.056 121.301 120.200 0.074 0.000 2.273 478 E HA -0.190 4.159 4.350 -0.000 0.000 0.198 478 E C 1.524 178.160 176.600 0.060 0.000 1.002 478 E CA 2.301 58.734 56.400 0.055 0.000 0.828 478 E CB -0.362 29.364 29.700 0.044 0.000 0.747 478 E HN 0.649 nan 8.360 nan 0.000 0.491 479 T N -1.625 112.983 114.554 0.089 0.000 3.043 479 T HA 0.142 4.492 4.350 -0.000 0.000 0.272 479 T C 0.741 175.498 174.700 0.095 0.000 0.990 479 T CA 0.263 62.417 62.100 0.090 0.000 0.897 479 T CB -0.089 68.842 68.868 0.104 0.000 1.111 479 T HN 0.514 nan 8.240 nan 0.000 0.529 480 Q N 1.506 121.366 119.800 0.100 0.000 2.300 480 Q HA 0.071 4.411 4.340 -0.000 0.000 0.280 480 Q C 0.616 176.565 176.000 -0.086 0.000 1.033 480 Q CA 0.600 56.341 55.803 -0.103 0.000 0.903 480 Q CB 0.560 29.214 28.738 -0.140 0.000 1.195 480 Q HN 0.264 nan 8.270 nan 0.000 0.386 481 K N 1.367 121.687 120.400 -0.134 0.000 2.399 481 K HA 0.200 4.520 4.320 -0.000 0.000 0.196 481 K C -0.190 176.325 176.600 -0.141 0.000 1.103 481 K CA 0.109 56.344 56.287 -0.087 0.000 0.986 481 K CB 1.011 33.481 32.500 -0.050 0.000 0.952 481 K HN 0.402 nan 8.250 nan 0.000 0.541 482 S N 0.418 115.953 115.700 -0.274 0.000 2.634 482 S HA 0.485 4.955 4.470 -0.000 0.000 0.296 482 S C -0.561 173.746 174.600 -0.488 0.000 1.104 482 S CA -0.715 57.227 58.200 -0.431 0.000 0.920 482 S CB 1.891 64.698 63.200 -0.654 0.000 1.111 482 S HN 0.037 nan 8.310 nan 0.000 0.493 483 I N 2.651 122.985 120.570 -0.394 0.000 2.304 483 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 483 I C -1.156 174.737 176.117 -0.372 0.000 1.018 483 I CA -0.250 60.844 61.300 -0.343 0.000 1.260 483 I CB 0.306 38.055 38.000 -0.418 0.000 1.390 483 I HN 0.533 nan 8.210 nan 0.000 0.475 484 Y N 6.846 127.155 120.300 0.015 0.000 2.310 484 Y HA 0.475 5.025 4.550 -0.000 0.000 0.326 484 Y C -0.058 175.891 175.900 0.081 0.000 1.151 484 Y CA -0.332 57.800 58.100 0.052 0.000 1.195 484 Y CB 1.000 39.525 38.460 0.108 0.000 1.210 484 Y HN 0.489 nan 8.280 nan 0.000 0.483 485 Y N 1.112 121.465 120.300 0.089 0.000 2.689 485 Y HA 0.820 5.370 4.550 -0.000 0.000 0.333 485 Y C -2.023 173.919 175.900 0.070 0.000 1.190 485 Y CA -2.071 56.044 58.100 0.024 0.000 1.063 485 Y CB 1.560 39.949 38.460 -0.119 0.000 1.294 485 Y HN 0.553 nan 8.280 nan 0.000 0.466 486 I N 2.244 122.955 120.570 0.236 0.000 2.692 486 I HA 0.540 4.710 4.170 -0.000 0.000 0.293 486 I C -1.102 175.191 176.117 0.295 0.000 1.200 486 I CA -0.517 60.861 61.300 0.130 0.000 1.036 486 I CB 2.329 40.406 38.000 0.128 0.000 1.258 486 I HN 0.983 nan 8.210 nan 0.000 0.421 487 T N 2.961 117.655 114.554 0.235 0.000 2.934 487 T HA 0.975 5.325 4.350 -0.000 0.000 0.283 487 T C 0.035 174.799 174.700 0.106 0.000 1.005 487 T CA -0.204 62.010 62.100 0.191 0.000 1.041 487 T CB 1.839 70.819 68.868 0.187 0.000 1.042 487 T HN 1.057 nan 8.240 nan 0.000 0.505 488 G N 0.016 108.870 108.800 0.090 0.000 2.325 488 G HA2 0.310 4.270 3.960 -0.000 0.000 0.295 488 G HA3 0.310 4.270 3.960 -0.000 0.000 0.295 488 G C -0.195 174.732 174.900 0.045 0.000 1.274 488 G CA -0.472 44.660 45.100 0.053 0.000 0.857 488 G HN 0.652 nan 8.290 nan 0.000 0.499 489 E N -0.781 119.433 120.200 0.024 0.000 2.250 489 E HA 0.457 4.807 4.350 -0.000 0.000 0.192 489 E C 1.146 177.753 176.600 0.011 0.000 0.986 489 E CA 1.150 57.561 56.400 0.017 0.000 0.849 489 E CB 0.233 29.938 29.700 0.008 0.000 0.797 489 E HN 0.930 nan 8.360 nan 0.000 0.482 490 S N -0.540 115.157 115.700 -0.006 0.000 2.636 490 S HA 0.224 4.694 4.470 -0.000 0.000 0.266 490 S C 0.171 174.723 174.600 -0.079 0.000 1.147 490 S CA -0.370 57.815 58.200 -0.024 0.000 0.815 490 S CB 0.745 63.928 63.200 -0.029 0.000 1.119 490 S HN -0.033 nan 8.310 nan 0.000 0.470 491 K N 0.294 120.627 120.400 -0.112 0.000 2.057 491 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 491 K C 1.676 178.142 176.600 -0.223 0.000 1.050 491 K CA 2.081 58.229 56.287 -0.232 0.000 0.935 491 K CB -0.186 32.197 32.500 -0.195 0.000 0.715 491 K HN 0.718 nan 8.250 nan 0.000 0.439 492 E N 0.517 120.641 120.200 -0.127 0.000 2.038 492 E HA -0.333 4.017 4.350 -0.000 0.000 0.195 492 E C 2.135 178.680 176.600 -0.092 0.000 1.000 492 E CA 1.749 58.092 56.400 -0.094 0.000 0.803 492 E CB -0.144 29.522 29.700 -0.058 0.000 0.750 492 E HN 0.380 nan 8.360 nan 0.000 0.448 493 Q N 0.542 120.296 119.800 -0.077 0.000 2.029 493 Q HA -0.209 4.131 4.340 -0.000 0.000 0.209 493 Q C 2.179 178.137 176.000 -0.071 0.000 0.999 493 Q CA 3.213 58.984 55.803 -0.053 0.000 0.857 493 Q CB -0.513 28.206 28.738 -0.032 0.000 0.926 493 Q HN 0.367 nan 8.270 nan 0.000 0.415 494 V N -2.573 117.257 119.914 -0.140 0.000 2.825 494 V HA 0.330 4.450 4.120 -0.000 0.000 0.246 494 V C 2.177 178.121 176.094 -0.251 0.000 1.068 494 V CA 1.070 63.275 62.300 -0.158 0.000 1.088 494 V CB -1.069 30.648 31.823 -0.177 0.000 0.733 494 V HN 0.411 nan 8.190 nan 0.000 0.468 495 A N 1.058 123.632 122.820 -0.409 0.000 1.948 495 A HA -0.245 4.074 4.320 -0.000 0.000 0.220 495 A C 1.923 179.465 177.584 -0.071 0.000 1.177 495 A CA 2.592 54.449 52.037 -0.300 0.000 0.636 495 A CB -0.954 17.905 19.000 -0.235 0.000 0.815 495 A HN 0.630 nan 8.150 nan 0.000 0.449 496 N N -0.902 117.761 118.700 -0.061 0.000 2.235 496 N HA 0.116 4.856 4.740 -0.000 0.000 0.209 496 N C 0.212 175.718 175.510 -0.006 0.000 1.122 496 N CA 0.416 53.453 53.050 -0.021 0.000 0.845 496 N CB 0.084 38.555 38.487 -0.026 0.000 1.004 496 N HN 0.312 nan 8.380 nan 0.000 0.499 497 S N -0.624 115.087 115.700 0.017 0.000 2.572 497 S HA 0.298 4.768 4.470 -0.000 0.000 0.279 497 S C 1.513 176.129 174.600 0.027 0.000 1.341 497 S CA -0.014 58.222 58.200 0.060 0.000 1.043 497 S CB 1.003 64.299 63.200 0.159 0.000 0.887 497 S HN 0.338 nan 8.310 nan 0.000 0.516 498 A N 4.429 127.203 122.820 -0.077 0.000 1.969 498 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 498 A C 1.616 179.119 177.584 -0.135 0.000 1.169 498 A CA 1.205 53.139 52.037 -0.173 0.000 0.635 498 A CB -0.819 17.981 19.000 -0.334 0.000 0.810 498 A HN 0.864 nan 8.150 nan 0.000 0.445 499 F N -0.222 119.728 119.950 0.000 0.000 2.186 499 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 499 F C 2.383 178.189 175.800 0.011 0.000 1.090 499 F CA 1.324 59.324 58.000 -0.000 0.000 1.307 499 F CB -0.675 38.323 39.000 -0.003 0.000 1.019 499 F HN 0.023 nan 8.300 nan 0.000 0.489 500 V N -0.157 119.896 119.914 0.232 0.000 2.343 500 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 500 V C 2.391 178.549 176.094 0.107 0.000 1.051 500 V CA 2.119 64.525 62.300 0.177 0.000 1.036 500 V CB -0.551 31.395 31.823 0.205 0.000 0.654 500 V HN 0.218 nan 8.190 nan 0.000 0.451 501 E N 0.728 120.966 120.200 0.065 0.000 2.077 501 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 501 E C 2.317 178.913 176.600 -0.007 0.000 0.989 501 E CA 1.579 57.991 56.400 0.020 0.000 0.800 501 E CB -0.368 29.327 29.700 -0.008 0.000 0.746 501 E HN 0.450 nan 8.360 nan 0.000 0.452 502 R N -0.530 119.964 120.500 -0.009 0.000 2.117 502 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 502 R C 2.017 178.289 176.300 -0.047 0.000 1.143 502 R CA 1.618 57.702 56.100 -0.027 0.000 0.968 502 R CB -0.147 30.149 30.300 -0.007 0.000 0.863 502 R HN 0.167 nan 8.270 nan 0.000 0.444 503 V N 0.090 119.988 119.914 -0.027 0.000 2.407 503 V HA -0.107 4.013 4.120 -0.000 0.000 0.245 503 V C 2.403 178.436 176.094 -0.102 0.000 1.041 503 V CA 1.775 64.030 62.300 -0.076 0.000 1.040 503 V CB -0.548 31.230 31.823 -0.074 0.000 0.671 503 V HN 0.360 nan 8.190 nan 0.000 0.455 504 R N 0.578 121.055 120.500 -0.038 0.000 2.096 504 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 504 R C 2.316 178.551 176.300 -0.107 0.000 1.127 504 R CA 1.501 57.574 56.100 -0.046 0.000 0.968 504 R CB -0.193 30.113 30.300 0.010 0.000 0.861 504 R HN 0.419 nan 8.270 nan 0.000 0.440 505 K N -0.067 120.272 120.400 -0.102 0.000 2.160 505 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 505 K C 1.945 178.435 176.600 -0.184 0.000 1.047 505 K CA 1.485 57.703 56.287 -0.115 0.000 0.930 505 K CB -0.045 32.402 32.500 -0.089 0.000 0.720 505 K HN 0.236 nan 8.250 nan 0.000 0.450 506 R N -0.840 119.485 120.500 -0.292 0.000 2.310 506 R HA 0.007 4.347 4.340 -0.000 0.000 0.202 506 R C 1.025 176.938 176.300 -0.644 0.000 0.933 506 R CA 0.603 56.420 56.100 -0.472 0.000 1.054 506 R CB 0.561 30.497 30.300 -0.607 0.000 0.985 506 R HN 0.433 nan 8.270 nan 0.000 0.489 507 G N 0.437 108.970 108.800 -0.445 0.000 2.176 507 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.232 507 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.232 507 G C 0.154 174.958 174.900 -0.159 0.000 0.986 507 G CA -0.538 44.391 45.100 -0.284 0.000 0.643 507 G HN 0.246 nan 8.290 nan 0.000 0.522 508 F N 1.764 121.689 119.950 -0.043 0.000 2.443 508 F HA 0.465 4.992 4.527 -0.000 0.000 0.353 508 F C 1.098 176.902 175.800 0.006 0.000 1.101 508 F CA -0.529 57.465 58.000 -0.009 0.000 1.226 508 F CB 0.702 39.688 39.000 -0.022 0.000 1.140 508 F HN 0.159 nan 8.300 nan 0.000 0.557 509 E N 1.869 122.178 120.200 0.181 0.000 2.404 509 E HA 0.300 4.649 4.350 -0.000 0.000 0.261 509 E C -1.301 175.505 176.600 0.343 0.000 1.074 509 E CA -0.384 56.081 56.400 0.108 0.000 0.917 509 E CB 1.051 30.636 29.700 -0.192 0.000 0.965 509 E HN 0.388 nan 8.360 nan 0.000 0.433 510 V N 4.509 124.557 119.914 0.224 0.000 2.483 510 V HA 0.174 4.294 4.120 -0.000 0.000 0.297 510 V C -0.401 175.702 176.094 0.015 0.000 1.027 510 V CA -0.937 61.491 62.300 0.214 0.000 0.855 510 V CB 1.736 33.682 31.823 0.205 0.000 0.995 510 V HN 0.512 nan 8.190 nan 0.000 0.424 511 V N 5.196 125.151 119.914 0.069 0.000 2.572 511 V HA 0.192 4.312 4.120 -0.000 0.000 0.291 511 V C -0.500 175.651 176.094 0.095 0.000 1.039 511 V CA -0.254 62.017 62.300 -0.049 0.000 1.055 511 V CB 0.341 32.027 31.823 -0.228 0.000 0.969 511 V HN 0.665 nan 8.190 nan 0.000 0.482 512 Y N 4.898 125.291 120.300 0.155 0.000 2.383 512 Y HA 0.512 5.062 4.550 -0.000 0.000 0.344 512 Y C 0.426 176.439 175.900 0.189 0.000 0.986 512 Y CA -1.255 56.946 58.100 0.168 0.000 1.175 512 Y CB 0.787 39.355 38.460 0.181 0.000 1.152 512 Y HN 0.478 nan 8.280 nan 0.000 0.511 513 M N 3.879 123.663 119.600 0.308 0.000 2.036 513 M HA 0.245 4.725 4.480 -0.000 0.000 0.337 513 M C 0.103 176.529 176.300 0.211 0.000 1.012 513 M CA -0.183 55.260 55.300 0.239 0.000 0.962 513 M CB 1.048 33.695 32.600 0.078 0.000 1.423 513 M HN 0.700 nan 8.290 nan 0.000 0.405 514 T N -2.207 112.476 114.554 0.215 0.000 3.145 514 T HA 0.314 4.663 4.350 -0.000 0.000 0.281 514 T C 0.155 174.917 174.700 0.104 0.000 1.003 514 T CA -0.426 61.760 62.100 0.144 0.000 0.901 514 T CB 0.433 69.385 68.868 0.139 0.000 1.112 514 T HN 0.410 nan 8.240 nan 0.000 0.535 515 E N 1.936 122.199 120.200 0.106 0.000 2.202 515 E HA 0.342 4.692 4.350 -0.000 0.000 0.272 515 E C -2.005 174.629 176.600 0.056 0.000 0.951 515 E CA -2.508 53.927 56.400 0.059 0.000 0.813 515 E CB 1.965 31.685 29.700 0.033 0.000 1.151 515 E HN -0.105 nan 8.360 nan 0.000 0.398 516 P HA -0.204 nan 4.420 nan 0.000 0.220 516 P C 1.289 178.617 177.300 0.046 0.000 1.155 516 P CA 1.058 64.176 63.100 0.029 0.000 0.880 516 P CB 0.195 31.898 31.700 0.005 0.000 0.790 517 I N -1.068 119.531 120.570 0.048 0.000 3.001 517 I HA -0.116 4.054 4.170 -0.000 0.000 0.268 517 I C 1.283 177.482 176.117 0.138 0.000 1.267 517 I CA 1.336 62.685 61.300 0.082 0.000 1.472 517 I CB -0.666 37.368 38.000 0.057 0.000 1.089 517 I HN -0.166 nan 8.210 nan 0.000 0.468 518 D N 0.267 120.730 120.400 0.105 0.000 2.123 518 D HA -0.199 4.441 4.640 -0.000 0.000 0.200 518 D C 1.967 178.281 176.300 0.024 0.000 0.976 518 D CA 0.984 55.036 54.000 0.087 0.000 0.831 518 D CB 0.062 40.925 40.800 0.105 0.000 0.974 518 D HN 0.370 nan 8.370 nan 0.000 0.469 519 E N 0.312 120.546 120.200 0.057 0.000 2.051 519 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 519 E C 2.102 178.724 176.600 0.036 0.000 0.991 519 E CA 1.025 57.452 56.400 0.045 0.000 0.799 519 E CB -0.638 29.112 29.700 0.083 0.000 0.748 519 E HN 0.411 nan 8.360 nan 0.000 0.449 520 Y N 0.224 120.509 120.300 -0.024 0.000 2.040 520 Y HA -0.386 4.164 4.550 -0.000 0.000 0.275 520 Y C 2.678 178.552 175.900 -0.044 0.000 1.171 520 Y CA 2.330 60.407 58.100 -0.037 0.000 1.123 520 Y CB -0.915 37.523 38.460 -0.036 0.000 0.963 520 Y HN 0.352 nan 8.280 nan 0.000 0.493 521 C N -0.755 118.512 119.300 -0.054 0.000 2.429 521 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 521 C C 2.826 177.700 174.990 -0.194 0.000 1.262 521 C CA 1.417 60.360 59.018 -0.125 0.000 1.733 521 C CB -1.604 26.167 27.740 0.052 0.000 2.010 521 C HN 0.636 nan 8.230 nan 0.000 0.483 522 V N 0.512 120.300 119.914 -0.211 0.000 2.515 522 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 522 V C 2.407 178.373 176.094 -0.213 0.000 1.058 522 V CA 2.515 64.644 62.300 -0.284 0.000 1.064 522 V CB -0.801 30.694 31.823 -0.547 0.000 0.675 522 V HN 0.732 nan 8.190 nan 0.000 0.461 523 Q N -1.096 118.577 119.800 -0.210 0.000 2.135 523 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 523 Q C 2.336 178.209 176.000 -0.212 0.000 0.981 523 Q CA 1.953 57.646 55.803 -0.185 0.000 0.856 523 Q CB -0.021 28.595 28.738 -0.202 0.000 0.902 523 Q HN 0.629 nan 8.270 nan 0.000 0.425 524 Q N -0.323 119.294 119.800 -0.305 0.000 2.187 524 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 524 Q C 1.976 177.904 176.000 -0.120 0.000 0.957 524 Q CA 0.594 56.257 55.803 -0.234 0.000 0.857 524 Q CB -0.074 28.474 28.738 -0.316 0.000 0.929 524 Q HN 0.271 nan 8.270 nan 0.000 0.453 525 L N 0.750 121.903 121.223 -0.116 0.000 2.068 525 L HA -0.066 4.274 4.340 -0.000 0.000 0.204 525 L C 1.097 177.939 176.870 -0.046 0.000 1.076 525 L CA 1.917 56.723 54.840 -0.058 0.000 0.753 525 L CB -0.146 41.878 42.059 -0.058 0.000 0.910 525 L HN 0.148 nan 8.230 nan 0.000 0.439 526 K N -1.131 119.225 120.400 -0.073 0.000 5.503 526 K HA -0.272 4.048 4.320 -0.000 0.000 0.447 526 K C 0.288 176.866 176.600 -0.038 0.000 0.396 526 K CA 1.983 58.238 56.287 -0.053 0.000 1.904 526 K CB -1.092 31.384 32.500 -0.040 0.000 0.786 526 K HN 0.741 nan 8.250 nan 0.000 0.639 527 E N -0.467 119.726 120.200 -0.013 0.000 2.456 527 E HA 0.675 5.025 4.350 -0.000 0.000 0.276 527 E C -1.193 175.472 176.600 0.109 0.000 0.981 527 E CA -1.060 55.347 56.400 0.012 0.000 0.814 527 E CB 1.780 31.473 29.700 -0.012 0.000 1.382 527 E HN 0.055 nan 8.360 nan 0.000 0.459 528 F N 0.873 120.777 119.950 -0.077 0.000 2.635 528 F HA 0.257 4.784 4.527 -0.000 0.000 0.314 528 F C -0.934 174.840 175.800 -0.042 0.000 1.119 528 F CA -0.622 57.343 58.000 -0.057 0.000 1.000 528 F CB 1.948 40.906 39.000 -0.071 0.000 1.278 528 F HN 0.706 nan 8.300 nan 0.000 0.446 529 D N 4.119 124.076 120.400 -0.739 0.000 2.733 529 D HA -0.178 4.462 4.640 -0.000 0.000 0.232 529 D C 1.052 177.233 176.300 -0.197 0.000 1.161 529 D CA 2.349 56.057 54.000 -0.486 0.000 0.653 529 D CB -1.026 39.498 40.800 -0.459 0.000 1.052 529 D HN 1.618 nan 8.370 nan 0.000 0.424 530 G N -0.574 108.141 108.800 -0.142 0.000 2.143 530 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.249 530 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.249 530 G C 0.150 175.018 174.900 -0.053 0.000 0.981 530 G CA 0.567 45.619 45.100 -0.080 0.000 0.665 530 G HN 0.571 nan 8.290 nan 0.000 0.528 531 K N 0.519 120.895 120.400 -0.039 0.000 2.426 531 K HA 0.551 4.871 4.320 -0.000 0.000 0.254 531 K C 0.025 176.597 176.600 -0.047 0.000 0.936 531 K CA -0.439 55.825 56.287 -0.038 0.000 0.801 531 K CB 2.017 34.508 32.500 -0.015 0.000 1.139 531 K HN 0.145 nan 8.250 nan 0.000 0.424 532 S N 3.274 118.927 115.700 -0.078 0.000 2.560 532 S HA 0.132 4.602 4.470 -0.000 0.000 0.284 532 S C 0.276 174.804 174.600 -0.120 0.000 1.327 532 S CA -0.639 57.511 58.200 -0.084 0.000 1.055 532 S CB 0.258 63.405 63.200 -0.088 0.000 0.868 532 S HN 0.354 nan 8.310 nan 0.000 0.506 533 L N 5.375 126.552 121.223 -0.077 0.000 2.331 533 L HA 0.433 4.773 4.340 -0.000 0.000 0.278 533 L C -0.346 176.556 176.870 0.053 0.000 1.106 533 L CA -0.102 54.715 54.840 -0.038 0.000 0.824 533 L CB 0.900 42.918 42.059 -0.069 0.000 1.142 533 L HN 0.454 nan 8.230 nan 0.000 0.443 534 V N 2.437 122.368 119.914 0.028 0.000 2.524 534 V HA 0.188 4.308 4.120 -0.000 0.000 0.297 534 V C 0.315 176.234 176.094 -0.292 0.000 1.035 534 V CA -0.658 61.592 62.300 -0.084 0.000 0.867 534 V CB 1.971 33.678 31.823 -0.193 0.000 1.004 534 V HN 0.874 nan 8.190 nan 0.000 0.426 535 S N 2.858 118.213 115.700 -0.575 0.000 2.537 535 S HA 0.101 4.570 4.470 -0.000 0.000 0.286 535 S C 1.267 175.643 174.600 -0.372 0.000 1.299 535 S CA 0.114 57.758 58.200 -0.926 0.000 1.067 535 S CB 1.154 63.987 63.200 -0.612 0.000 0.864 535 S HN 1.150 nan 8.310 nan 0.000 0.494 536 V N 3.286 123.028 119.914 -0.287 0.000 3.217 536 V HA 0.040 4.160 4.120 -0.000 0.000 0.264 536 V C 1.793 177.786 176.094 -0.168 0.000 1.135 536 V CA 1.637 63.898 62.300 -0.066 0.000 1.142 536 V CB -1.347 30.504 31.823 0.047 0.000 0.754 536 V HN 0.988 nan 8.190 nan 0.000 0.484 537 T N -2.447 111.861 114.554 -0.409 0.000 3.129 537 T HA 0.124 4.474 4.350 -0.000 0.000 0.251 537 T C 0.885 175.306 174.700 -0.464 0.000 1.117 537 T CA 0.139 61.756 62.100 -0.805 0.000 1.034 537 T CB -0.252 68.149 68.868 -0.779 0.000 0.968 537 T HN 0.650 nan 8.240 nan 0.000 0.526 538 K N 1.892 122.143 120.400 -0.248 0.000 2.380 538 K HA -0.013 4.306 4.320 -0.000 0.000 0.267 538 K C 1.648 178.212 176.600 -0.060 0.000 0.990 538 K CA 0.033 56.242 56.287 -0.129 0.000 0.946 538 K CB 0.620 33.072 32.500 -0.080 0.000 0.937 538 K HN 0.221 nan 8.250 nan 0.000 0.491 539 E N 2.656 122.840 120.200 -0.027 0.000 2.051 539 E HA -0.061 4.288 4.350 -0.000 0.000 0.189 539 E C 0.900 177.521 176.600 0.034 0.000 0.979 539 E CA 1.237 57.647 56.400 0.017 0.000 0.803 539 E CB -0.364 29.344 29.700 0.013 0.000 0.761 539 E HN 0.689 nan 8.360 nan 0.000 0.451 540 G N 2.694 111.508 108.800 0.025 0.000 3.939 540 G HA2 0.368 4.328 3.960 -0.000 0.000 0.268 540 G HA3 0.368 4.328 3.960 -0.000 0.000 0.268 540 G C -0.493 174.433 174.900 0.043 0.000 1.172 540 G CA -0.532 44.587 45.100 0.033 0.000 1.614 540 G HN 0.092 nan 8.290 nan 0.000 0.639 541 L N 0.539 121.796 121.223 0.057 0.000 2.313 541 L HA 0.591 4.931 4.340 -0.000 0.000 0.282 541 L C -0.264 176.660 176.870 0.091 0.000 1.092 541 L CA -0.964 53.926 54.840 0.083 0.000 0.831 541 L CB 1.351 43.465 42.059 0.092 0.000 1.159 541 L HN 0.190 nan 8.230 nan 0.000 0.442 542 E N 4.418 124.681 120.200 0.106 0.000 2.133 542 E HA 0.368 4.718 4.350 -0.000 0.000 0.274 542 E C -0.521 176.165 176.600 0.143 0.000 0.930 542 E CA -0.033 56.428 56.400 0.101 0.000 0.770 542 E CB 0.862 30.612 29.700 0.083 0.000 1.104 542 E HN 0.752 nan 8.360 nan 0.000 0.403 543 L N 2.857 124.158 121.223 0.130 0.000 2.906 543 L HA 0.509 4.849 4.340 -0.000 0.000 0.255 543 L C 0.668 177.655 176.870 0.195 0.000 1.166 543 L CA -0.357 54.594 54.840 0.184 0.000 0.977 543 L CB 0.328 42.451 42.059 0.107 0.000 1.313 543 L HN 0.522 nan 8.230 nan 0.000 0.549 544 A N 0.783 123.684 122.820 0.135 0.000 2.327 544 A HA 0.438 4.758 4.320 -0.000 0.000 0.255 544 A C 0.225 177.895 177.584 0.144 0.000 1.099 544 A CA 0.011 52.112 52.037 0.106 0.000 0.801 544 A CB 0.445 19.487 19.000 0.070 0.000 1.062 544 A HN 0.309 nan 8.150 nan 0.000 0.496 545 E N 0.000 120.267 120.200 0.111 0.000 2.725 545 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 545 E CA 0.000 56.472 56.400 0.121 0.000 0.976 545 E CB 0.000 29.780 29.700 0.134 0.000 0.812 545 E HN 0.000 nan 8.360 nan 0.000 0.440