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 2qi8_1_B DATA FIRST_RESID 258 DATA SEQUENCE DAWEIPRESL RLEVKLGQXX XGEVWMGTWN GTTRVAIKTL XXXXXXXXAF DATA SEQUENCE LQEAQVMKKL RHEKLVQLYA VVSEEPIYIV MEYMSKGCLL DFLKGEMGKY DATA SEQUENCE LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFGL DATA SEQUENCE AXXXXXXXXX XXXXXXXPIK WTAPEAALYG RFTIKSDVWS FGILLTELTT DATA SEQUENCE KGRVPYPGMV NREVLDQVER GYRMPCPPEC PESLHDLMCQ CWRKDPEERP DATA SEQUENCE TFEYLQAFLE DYFTSTEPQY QPGENL 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 258 D HA 0.000 nan 4.640 nan 0.000 0.175 258 D C 0.000 176.387 176.300 0.146 0.000 2.045 258 D CA 0.000 54.099 54.000 0.166 0.000 0.868 258 D CB 0.000 40.972 40.800 0.286 0.000 0.688 259 A N -1.123 121.766 122.820 0.114 0.000 2.275 259 A HA 0.238 4.558 4.320 -0.000 0.000 0.212 259 A C 0.649 178.203 177.584 -0.050 0.000 1.201 259 A CA -0.164 51.871 52.037 -0.004 0.000 0.843 259 A CB -0.915 18.026 19.000 -0.098 0.000 0.873 259 A HN 0.503 nan 8.150 nan 0.000 0.492 260 W N 0.120 121.453 121.300 0.055 0.000 2.658 260 W HA 0.232 4.891 4.660 -0.001 0.000 0.263 260 W C 0.756 177.302 176.519 0.044 0.000 1.274 260 W CA 0.096 57.473 57.345 0.053 0.000 1.343 260 W CB 0.147 29.622 29.460 0.025 0.000 1.106 260 W HN 0.225 nan 8.180 nan 0.000 0.615 261 E N 1.826 122.172 120.200 0.243 0.000 2.417 261 E HA 0.140 4.490 4.350 -0.000 0.000 0.261 261 E C -0.137 176.546 176.600 0.139 0.000 1.000 261 E CA 0.225 56.718 56.400 0.155 0.000 0.919 261 E CB -0.052 29.719 29.700 0.118 0.000 0.955 261 E HN 0.235 nan 8.360 nan 0.000 0.455 262 I N 1.203 121.843 120.570 0.116 0.000 2.957 262 I HA 0.692 4.861 4.170 -0.000 0.000 0.310 262 I C -2.351 173.814 176.117 0.080 0.000 1.063 262 I CA -2.948 58.437 61.300 0.142 0.000 1.033 262 I CB 2.004 40.134 38.000 0.216 0.000 1.230 262 I HN 0.274 nan 8.210 nan 0.000 0.447 263 P HA 0.369 nan 4.420 nan 0.000 0.279 263 P C -0.129 177.163 177.300 -0.013 0.000 1.239 263 P CA -0.501 62.617 63.100 0.030 0.000 0.789 263 P CB 0.849 32.569 31.700 0.033 0.000 0.933 264 R N 1.978 122.438 120.500 -0.066 0.000 2.159 264 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 264 R C 1.634 177.852 176.300 -0.138 0.000 1.131 264 R CA 1.168 57.172 56.100 -0.158 0.000 0.982 264 R CB -0.135 30.065 30.300 -0.166 0.000 0.868 264 R HN 0.627 nan 8.270 nan 0.000 0.453 265 E N 0.742 120.901 120.200 -0.069 0.000 2.481 265 E HA -0.060 4.289 4.350 -0.000 0.000 0.195 265 E C 1.047 177.637 176.600 -0.018 0.000 1.047 265 E CA 1.005 57.373 56.400 -0.053 0.000 0.867 265 E CB 0.127 29.805 29.700 -0.038 0.000 0.858 265 E HN 0.239 nan 8.360 nan 0.000 0.513 266 S N 0.426 116.142 115.700 0.025 0.000 2.562 266 S HA 0.133 4.602 4.470 -0.000 0.000 0.221 266 S C 1.011 175.711 174.600 0.166 0.000 0.975 266 S CA -0.187 58.080 58.200 0.111 0.000 0.918 266 S CB -0.300 63.031 63.200 0.220 0.000 0.772 266 S HN 0.152 nan 8.310 nan 0.000 0.531 267 L N 1.654 122.907 121.223 0.050 0.000 2.307 267 L HA 0.719 5.059 4.340 -0.000 0.000 0.284 267 L C 0.398 177.244 176.870 -0.040 0.000 1.023 267 L CA -0.728 54.120 54.840 0.014 0.000 0.810 267 L CB 1.539 43.530 42.059 -0.112 0.000 1.231 267 L HN 0.212 nan 8.230 nan 0.000 0.423 268 R N 3.530 124.026 120.500 -0.006 0.000 2.310 268 R HA 0.636 4.976 4.340 -0.000 0.000 0.324 268 R C -1.178 175.105 176.300 -0.029 0.000 0.955 268 R CA -0.638 55.444 56.100 -0.031 0.000 0.830 268 R CB 0.871 31.169 30.300 -0.002 0.000 1.154 268 R HN 0.479 nan 8.270 nan 0.000 0.458 269 L N 2.857 124.012 121.223 -0.114 0.000 2.295 269 L HA 0.284 4.624 4.340 -0.000 0.000 0.288 269 L C 1.081 177.983 176.870 0.053 0.000 1.079 269 L CA 0.241 54.992 54.840 -0.149 0.000 0.830 269 L CB 1.316 42.955 42.059 -0.701 0.000 1.200 269 L HN 0.888 nan 8.230 nan 0.000 0.438 270 E N 1.789 122.154 120.200 0.276 0.000 2.127 270 E HA 0.164 4.513 4.350 -0.000 0.000 0.191 270 E C -0.424 176.400 176.600 0.374 0.000 0.964 270 E CA 0.495 57.051 56.400 0.260 0.000 0.832 270 E CB 0.705 30.482 29.700 0.128 0.000 0.790 270 E HN 0.295 nan 8.360 nan 0.000 0.465 271 V N 1.271 121.436 119.914 0.419 0.000 2.610 271 V HA 0.093 4.213 4.120 -0.000 0.000 0.298 271 V C -0.540 175.391 176.094 -0.271 0.000 1.067 271 V CA -0.925 61.431 62.300 0.092 0.000 0.894 271 V CB 1.784 33.635 31.823 0.048 0.000 1.015 271 V HN -0.148 nan 8.190 nan 0.000 0.432 272 K N 3.886 123.782 120.400 -0.839 0.000 2.350 272 K HA 0.504 4.824 4.320 -0.000 0.000 0.279 272 K C 0.546 176.834 176.600 -0.520 0.000 1.027 272 K CA 0.034 55.592 56.287 -1.215 0.000 0.969 272 K CB 1.015 32.764 32.500 -1.250 0.000 0.954 272 K HN 0.697 nan 8.250 nan 0.000 0.474 273 L N 1.816 122.795 121.223 -0.408 0.000 2.547 273 L HA 0.351 4.691 4.340 -0.000 0.000 0.218 273 L C 1.705 178.496 176.870 -0.132 0.000 1.048 273 L CA 0.838 55.571 54.840 -0.178 0.000 0.859 273 L CB 0.599 42.615 42.059 -0.071 0.000 1.128 273 L HN 0.931 nan 8.230 nan 0.000 0.483 274 G N -1.725 106.988 108.800 -0.145 0.000 3.897 274 G HA2 0.039 3.999 3.960 -0.000 0.000 0.207 274 G HA3 0.039 3.999 3.960 -0.000 0.000 0.207 274 G C 0.303 175.119 174.900 -0.140 0.000 0.872 274 G CA 0.270 45.242 45.100 -0.212 0.000 0.872 274 G HN 0.235 nan 8.290 nan 0.000 0.442 280 E N -1.254 118.987 120.200 0.068 0.000 2.378 280 E HA 0.731 5.080 4.350 -0.000 0.000 0.265 280 E C -0.986 175.706 176.600 0.154 0.000 0.932 280 E CA -0.901 55.583 56.400 0.140 0.000 0.795 280 E CB 3.128 33.064 29.700 0.392 0.000 1.296 280 E HN 0.361 nan 8.360 nan 0.000 0.438 281 V N 1.343 121.308 119.914 0.084 0.000 2.531 281 V HA 0.458 4.578 4.120 -0.000 0.000 0.301 281 V C -1.389 174.733 176.094 0.046 0.000 1.034 281 V CA -0.815 61.555 62.300 0.116 0.000 0.865 281 V CB 0.827 32.673 31.823 0.038 0.000 0.995 281 V HN 0.587 nan 8.190 nan 0.000 0.424 282 W N 3.600 124.922 121.300 0.036 0.000 2.781 282 W HA 0.682 5.341 4.660 -0.001 0.000 0.345 282 W C 0.032 176.579 176.519 0.046 0.000 1.085 282 W CA -0.836 56.534 57.345 0.043 0.000 1.198 282 W CB 1.751 31.238 29.460 0.045 0.000 1.423 282 W HN 0.300 nan 8.180 nan 0.000 0.532 283 M N 2.348 122.087 119.600 0.231 0.000 2.250 283 M HA 0.609 5.089 4.480 -0.000 0.000 0.344 283 M C 0.157 176.509 176.300 0.087 0.000 1.150 283 M CA 0.640 55.971 55.300 0.052 0.000 1.147 283 M CB 0.462 33.044 32.600 -0.030 0.000 1.498 283 M HN 0.698 nan 8.290 nan 0.000 0.461 284 G N 2.571 111.346 108.800 -0.043 0.000 2.554 284 G HA2 0.581 4.541 3.960 -0.000 0.000 0.306 284 G HA3 0.581 4.541 3.960 -0.000 0.000 0.306 284 G C -1.761 173.142 174.900 0.005 0.000 1.320 284 G CA -0.465 44.651 45.100 0.027 0.000 0.800 284 G HN 0.624 nan 8.290 nan 0.000 0.481 285 T N -0.453 114.138 114.554 0.061 0.000 2.907 285 T HA 0.544 4.893 4.350 -0.000 0.000 0.292 285 T C -1.892 172.936 174.700 0.213 0.000 1.043 285 T CA -0.241 61.923 62.100 0.107 0.000 1.003 285 T CB 2.342 71.247 68.868 0.061 0.000 1.084 285 T HN 0.607 nan 8.240 nan 0.000 0.483 286 W N 4.364 125.672 121.300 0.013 0.000 2.499 286 W HA 0.490 5.150 4.660 -0.001 0.000 0.320 286 W C -0.114 176.400 176.519 -0.009 0.000 1.010 286 W CA -0.736 56.617 57.345 0.013 0.000 1.267 286 W CB -0.579 28.916 29.460 0.058 0.000 1.316 286 W HN 0.830 nan 8.180 nan 0.000 0.431 287 N N 2.252 120.956 118.700 0.007 0.000 1.476 287 N HA -0.212 4.528 4.740 -0.000 0.000 0.130 287 N C 0.661 176.140 175.510 -0.053 0.000 0.863 287 N CA 1.486 54.465 53.050 -0.118 0.000 0.896 287 N CB -1.389 36.913 38.487 -0.308 0.000 1.018 287 N HN 0.710 nan 8.380 nan 0.000 0.624 288 G N -1.039 107.714 108.800 -0.078 0.000 3.434 288 G HA2 0.331 4.291 3.960 -0.000 0.000 0.258 288 G HA3 0.331 4.291 3.960 -0.000 0.000 0.258 288 G C 1.019 175.892 174.900 -0.045 0.000 1.128 288 G CA 1.261 46.334 45.100 -0.044 0.000 0.792 288 G HN 0.861 nan 8.290 nan 0.000 0.539 289 T N -3.152 111.364 114.554 -0.064 0.000 3.393 289 T HA 0.121 4.471 4.350 -0.000 0.000 0.231 289 T C 0.946 175.634 174.700 -0.020 0.000 0.983 289 T CA 0.359 62.418 62.100 -0.068 0.000 1.272 289 T CB 0.053 68.840 68.868 -0.136 0.000 1.214 289 T HN -0.057 nan 8.240 nan 0.000 0.368 290 T N 3.173 117.719 114.554 -0.013 0.000 2.779 290 T HA 0.446 4.795 4.350 -0.000 0.000 0.296 290 T C -0.044 174.774 174.700 0.196 0.000 0.938 290 T CA -0.482 61.683 62.100 0.107 0.000 1.119 290 T CB 1.092 70.056 68.868 0.160 0.000 0.891 290 T HN 0.398 nan 8.240 nan 0.000 0.526 291 R N 2.413 123.012 120.500 0.166 0.000 2.543 291 R HA 0.482 4.822 4.340 -0.000 0.000 0.277 291 R C -0.337 176.081 176.300 0.197 0.000 1.074 291 R CA -0.349 55.811 56.100 0.101 0.000 1.076 291 R CB 0.263 30.584 30.300 0.037 0.000 0.993 291 R HN 0.621 nan 8.270 nan 0.000 0.459 292 V N -0.117 119.841 119.914 0.074 0.000 3.188 292 V HA 0.829 4.949 4.120 -0.000 0.000 0.305 292 V C -1.159 174.991 176.094 0.093 0.000 1.232 292 V CA -1.058 61.344 62.300 0.169 0.000 1.043 292 V CB 1.783 33.739 31.823 0.221 0.000 1.068 292 V HN 0.896 nan 8.190 nan 0.000 0.439 293 A N 2.747 125.666 122.820 0.165 0.000 2.292 293 A HA 0.919 5.238 4.320 -0.000 0.000 0.319 293 A C -0.579 177.064 177.584 0.099 0.000 1.206 293 A CA -0.610 51.535 52.037 0.181 0.000 0.835 293 A CB 0.441 19.545 19.000 0.173 0.000 1.164 293 A HN 0.960 nan 8.150 nan 0.000 0.505 294 I N 2.467 123.127 120.570 0.151 0.000 2.411 294 I HA 0.329 4.499 4.170 -0.000 0.000 0.284 294 I C 0.067 176.277 176.117 0.155 0.000 1.012 294 I CA -0.309 61.076 61.300 0.142 0.000 1.119 294 I CB 1.690 39.792 38.000 0.171 0.000 1.261 294 I HN 0.589 nan 8.210 nan 0.000 0.448 295 K N 4.918 125.359 120.400 0.068 0.000 2.159 295 K HA 0.634 4.954 4.320 -0.000 0.000 0.266 295 K C -0.458 176.109 176.600 -0.056 0.000 0.975 295 K CA -0.343 55.962 56.287 0.030 0.000 0.865 295 K CB 1.715 34.210 32.500 -0.009 0.000 1.087 295 K HN 0.738 nan 8.250 nan 0.000 0.446 296 T N -0.991 113.503 114.554 -0.100 0.000 2.924 296 T HA 0.812 5.161 4.350 -0.000 0.000 0.291 296 T C -0.210 174.387 174.700 -0.172 0.000 1.045 296 T CA -0.927 61.004 62.100 -0.281 0.000 1.015 296 T CB 1.331 69.935 68.868 -0.440 0.000 1.103 296 T HN 0.404 nan 8.240 nan 0.000 0.496 307 F N 0.153 120.089 119.950 -0.024 0.000 2.009 307 F HA 0.227 4.754 4.527 -0.000 0.000 0.293 307 F C 2.570 178.350 175.800 -0.033 0.000 1.156 307 F CA 3.280 61.265 58.000 -0.026 0.000 1.168 307 F CB -0.134 38.853 39.000 -0.022 0.000 0.981 307 F HN 1.626 nan 8.300 nan 0.000 0.475 308 L N -0.189 121.058 121.223 0.041 0.000 5.188 308 L HA -0.328 4.012 4.340 -0.000 0.000 0.431 308 L C -0.015 176.717 176.870 -0.229 0.000 1.017 308 L CA 2.098 56.869 54.840 -0.115 0.000 1.195 308 L CB -2.589 39.450 42.059 -0.032 0.000 1.860 308 L HN 0.503 nan 8.230 nan 0.000 0.691 309 Q N -1.563 118.025 119.800 -0.353 0.000 2.359 309 Q HA 0.627 4.967 4.340 -0.000 0.000 0.274 309 Q C 0.459 176.261 176.000 -0.330 0.000 1.074 309 Q CA -0.326 55.331 55.803 -0.245 0.000 0.810 309 Q CB 2.207 30.909 28.738 -0.060 0.000 1.342 309 Q HN 0.650 nan 8.270 nan 0.000 0.427 310 E N 0.298 120.371 120.200 -0.212 0.000 3.365 310 E HA -0.301 4.048 4.350 -0.000 0.000 0.286 310 E C -0.489 176.023 176.600 -0.146 0.000 1.466 310 E CA 1.131 57.429 56.400 -0.170 0.000 1.995 310 E CB -0.781 28.807 29.700 -0.187 0.000 1.981 310 E HN 0.718 nan 8.360 nan 0.000 0.495 311 A N 0.820 123.542 122.820 -0.163 0.000 3.019 311 A HA 0.079 4.398 4.320 -0.000 0.000 0.262 311 A C 0.743 178.195 177.584 -0.220 0.000 1.509 311 A CA 0.135 52.061 52.037 -0.186 0.000 1.159 311 A CB -0.233 18.649 19.000 -0.196 0.000 1.042 311 A HN 0.339 nan 8.150 nan 0.000 0.641 312 Q N -0.090 119.581 119.800 -0.216 0.000 2.362 312 Q HA 0.061 4.400 4.340 -0.000 0.000 0.215 312 Q C 1.474 177.321 176.000 -0.255 0.000 0.944 312 Q CA 0.428 56.059 55.803 -0.288 0.000 0.964 312 Q CB -0.246 28.305 28.738 -0.312 0.000 0.998 312 Q HN 0.727 nan 8.270 nan 0.000 0.488 313 V N -0.485 119.305 119.914 -0.207 0.000 3.241 313 V HA -0.175 3.944 4.120 -0.000 0.000 0.269 313 V C 1.738 177.666 176.094 -0.277 0.000 1.151 313 V CA 1.410 63.604 62.300 -0.178 0.000 1.158 313 V CB -0.474 31.283 31.823 -0.110 0.000 0.764 313 V HN 0.422 nan 8.190 nan 0.000 0.508 314 M N 0.240 119.642 119.600 -0.330 0.000 2.447 314 M HA 0.166 4.645 4.480 -0.000 0.000 0.264 314 M C 1.493 177.580 176.300 -0.354 0.000 1.095 314 M CA 0.964 56.052 55.300 -0.353 0.000 1.125 314 M CB -0.083 32.303 32.600 -0.356 0.000 1.389 314 M HN 0.500 nan 8.290 nan 0.000 0.459 315 K N 1.416 121.530 120.400 -0.478 0.000 2.168 315 K HA 0.232 4.552 4.320 -0.000 0.000 0.258 315 K C 0.679 177.175 176.600 -0.174 0.000 1.010 315 K CA 0.235 56.239 56.287 -0.472 0.000 0.929 315 K CB 0.276 32.281 32.500 -0.824 0.000 0.998 315 K HN 0.424 nan 8.250 nan 0.000 0.479 316 K N -1.642 118.755 120.400 -0.006 0.000 3.459 316 K HA -0.142 4.178 4.320 -0.000 0.000 0.291 316 K C 0.001 176.657 176.600 0.093 0.000 0.863 316 K CA 1.458 57.778 56.287 0.055 0.000 1.269 316 K CB -1.369 31.148 32.500 0.028 0.000 1.300 316 K HN 0.529 nan 8.250 nan 0.000 0.507 317 L N 2.181 123.427 121.223 0.038 0.000 2.360 317 L HA 0.299 4.638 4.340 -0.000 0.000 0.265 317 L C -0.109 176.814 176.870 0.088 0.000 1.066 317 L CA -0.304 54.613 54.840 0.128 0.000 0.929 317 L CB 0.871 42.921 42.059 -0.014 0.000 1.306 317 L HN 0.104 nan 8.230 nan 0.000 0.434 318 R N 2.802 123.366 120.500 0.106 0.000 2.265 318 R HA 0.448 4.787 4.340 -0.000 0.000 0.328 318 R C -1.100 175.051 176.300 -0.249 0.000 0.969 318 R CA -0.368 55.731 56.100 -0.002 0.000 0.832 318 R CB 0.707 31.059 30.300 0.087 0.000 1.139 318 R HN 0.461 nan 8.270 nan 0.000 0.457 319 H N 2.647 121.481 119.070 -0.394 0.000 3.086 319 H HA 0.011 4.566 4.556 -0.001 0.000 0.353 319 H C -0.295 174.903 175.328 -0.217 0.000 1.134 319 H CA -0.381 55.379 56.048 -0.480 0.000 1.248 319 H CB 2.074 31.247 29.762 -0.982 0.000 1.878 319 H HN 0.854 nan 8.280 nan 0.000 0.527 320 E N 2.197 122.074 120.200 -0.540 0.000 2.284 320 E HA -0.173 4.177 4.350 -0.000 0.000 0.200 320 E C 0.229 176.772 176.600 -0.094 0.000 1.008 320 E CA 1.133 57.356 56.400 -0.294 0.000 0.829 320 E CB 0.365 29.836 29.700 -0.382 0.000 0.744 320 E HN 0.302 nan 8.360 nan 0.000 0.491 321 K N -0.223 120.244 120.400 0.111 0.000 2.413 321 K HA 0.199 4.519 4.320 -0.000 0.000 0.204 321 K C -0.544 176.144 176.600 0.146 0.000 1.041 321 K CA -0.183 56.213 56.287 0.181 0.000 1.082 321 K CB 0.703 33.352 32.500 0.248 0.000 0.871 321 K HN 0.011 nan 8.250 nan 0.000 0.535 322 L N 1.193 122.492 121.223 0.127 0.000 2.317 322 L HA 0.276 4.616 4.340 -0.000 0.000 0.281 322 L C -0.041 176.844 176.870 0.025 0.000 1.024 322 L CA -1.000 53.883 54.840 0.072 0.000 0.810 322 L CB 1.731 43.828 42.059 0.063 0.000 1.240 322 L HN -0.093 nan 8.230 nan 0.000 0.427 323 V N 1.235 121.154 119.914 0.008 0.000 2.585 323 V HA 0.251 4.371 4.120 -0.000 0.000 0.296 323 V C 0.077 176.131 176.094 -0.067 0.000 1.035 323 V CA -0.488 61.787 62.300 -0.041 0.000 1.084 323 V CB 0.878 32.665 31.823 -0.061 0.000 0.953 323 V HN 0.826 nan 8.190 nan 0.000 0.483 324 Q N 3.948 123.698 119.800 -0.083 0.000 2.267 324 Q HA 0.467 4.807 4.340 -0.000 0.000 0.255 324 Q C -0.657 175.252 176.000 -0.152 0.000 0.923 324 Q CA -0.513 55.266 55.803 -0.041 0.000 0.925 324 Q CB 1.317 30.128 28.738 0.121 0.000 1.195 324 Q HN 0.972 nan 8.270 nan 0.000 0.417 325 L N 4.943 126.136 121.223 -0.050 0.000 2.462 325 L HA 0.015 4.355 4.340 -0.000 0.000 0.272 325 L C -0.266 176.828 176.870 0.374 0.000 1.166 325 L CA 0.812 55.639 54.840 -0.021 0.000 0.880 325 L CB 0.126 42.071 42.059 -0.190 0.000 1.142 325 L HN 0.716 nan 8.230 nan 0.000 0.473 326 Y N 4.126 124.498 120.300 0.120 0.000 2.396 326 Y HA 0.572 5.121 4.550 -0.001 0.000 0.292 326 Y C 0.983 176.904 175.900 0.035 0.000 1.128 326 Y CA 0.037 58.182 58.100 0.075 0.000 1.194 326 Y CB -0.308 38.033 38.460 -0.197 0.000 1.124 326 Y HN 0.671 nan 8.280 nan 0.000 0.543 327 A N -1.129 121.735 122.820 0.074 0.000 2.586 327 A HA 0.664 4.984 4.320 -0.000 0.000 0.290 327 A C -1.913 175.669 177.584 -0.003 0.000 1.086 327 A CA -0.473 51.565 52.037 0.002 0.000 0.665 327 A CB 1.178 19.891 19.000 -0.477 0.000 1.279 327 A HN -0.155 nan 8.150 nan 0.000 0.423 328 V N -0.217 119.724 119.914 0.046 0.000 3.049 328 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 328 V C -1.349 174.773 176.094 0.047 0.000 1.148 328 V CA -0.453 61.864 62.300 0.027 0.000 0.990 328 V CB 2.333 34.163 31.823 0.011 0.000 1.039 328 V HN 1.019 nan 8.190 nan 0.000 0.430 329 V N 5.454 125.407 119.914 0.066 0.000 2.313 329 V HA 0.608 4.728 4.120 -0.000 0.000 0.278 329 V C 0.951 177.096 176.094 0.085 0.000 1.017 329 V CA 0.752 63.100 62.300 0.079 0.000 0.823 329 V CB 0.482 32.363 31.823 0.097 0.000 1.010 329 V HN 1.140 nan 8.190 nan 0.000 0.443 330 S N 4.214 119.954 115.700 0.067 0.000 2.324 330 S HA 0.213 4.682 4.470 -0.000 0.000 0.210 330 S C 1.342 175.979 174.600 0.062 0.000 1.027 330 S CA 0.914 59.150 58.200 0.060 0.000 0.945 330 S CB -0.110 63.125 63.200 0.059 0.000 0.908 330 S HN 0.869 nan 8.310 nan 0.000 0.496 331 E N 1.222 121.454 120.200 0.053 0.000 1.892 331 E HA 0.544 4.893 4.350 -0.000 0.000 0.271 331 E C 0.013 176.632 176.600 0.032 0.000 1.146 331 E CA 0.197 56.620 56.400 0.038 0.000 1.096 331 E CB -1.370 28.346 29.700 0.027 0.000 1.155 331 E HN 0.926 nan 8.360 nan 0.000 0.458 332 E N 1.110 121.334 120.200 0.039 0.000 2.538 332 E HA 0.696 5.045 4.350 -0.000 0.000 0.232 332 E C -1.942 174.676 176.600 0.029 0.000 0.830 332 E CA -0.738 55.693 56.400 0.051 0.000 0.916 332 E CB -1.088 28.673 29.700 0.101 0.000 1.567 332 E HN 0.400 nan 8.360 nan 0.000 0.389 333 P HA -0.094 nan 4.420 nan 0.000 0.071 333 P C -0.530 176.829 177.300 0.098 0.000 0.576 333 P CA 0.643 63.774 63.100 0.052 0.000 1.101 333 P CB -1.195 30.565 31.700 0.100 0.000 1.695 334 I N 2.131 122.703 120.570 0.002 0.000 2.575 334 I HA 0.095 4.265 4.170 -0.000 0.000 0.285 334 I C 0.377 176.440 176.117 -0.090 0.000 1.085 334 I CA -0.116 61.201 61.300 0.029 0.000 1.403 334 I CB 0.183 38.187 38.000 0.006 0.000 1.409 334 I HN 0.141 nan 8.210 nan 0.000 0.557 335 Y N 5.669 125.947 120.300 -0.037 0.000 2.346 335 Y HA 0.487 5.036 4.550 -0.001 0.000 0.332 335 Y C -0.418 175.444 175.900 -0.064 0.000 0.985 335 Y CA -0.683 57.386 58.100 -0.052 0.000 1.112 335 Y CB 1.557 39.975 38.460 -0.069 0.000 1.170 335 Y HN 0.306 nan 8.280 nan 0.000 0.447 336 I N 4.216 124.807 120.570 0.034 0.000 2.336 336 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 336 I C -0.569 175.529 176.117 -0.031 0.000 0.991 336 I CA -0.613 60.673 61.300 -0.023 0.000 1.227 336 I CB 1.136 39.097 38.000 -0.064 0.000 1.366 336 I HN 0.219 nan 8.210 nan 0.000 0.466 337 V N 7.291 127.155 119.914 -0.085 0.000 2.435 337 V HA 0.581 4.701 4.120 -0.000 0.000 0.290 337 V C 0.157 176.153 176.094 -0.164 0.000 1.030 337 V CA -0.432 61.787 62.300 -0.135 0.000 0.881 337 V CB 1.448 33.086 31.823 -0.309 0.000 0.983 337 V HN 0.694 nan 8.190 nan 0.000 0.445 338 M N 1.827 121.306 119.600 -0.201 0.000 2.667 338 M HA 0.448 4.927 4.480 -0.000 0.000 0.286 338 M C -0.210 175.726 176.300 -0.606 0.000 1.270 338 M CA -0.680 54.387 55.300 -0.388 0.000 0.826 338 M CB 2.271 34.741 32.600 -0.218 0.000 1.743 338 M HN 0.621 nan 8.290 nan 0.000 0.460 339 E N 0.987 120.664 120.200 -0.872 0.000 2.608 339 E HA -0.124 4.225 4.350 -0.000 0.000 0.259 339 E C -1.642 174.908 176.600 -0.083 0.000 0.951 339 E CA 0.426 56.523 56.400 -0.505 0.000 0.945 339 E CB 0.498 30.028 29.700 -0.282 0.000 0.916 339 E HN 0.375 nan 8.360 nan 0.000 0.477 340 Y N 5.565 125.836 120.300 -0.049 0.000 2.365 340 Y HA 0.145 4.695 4.550 -0.000 0.000 0.340 340 Y C -0.470 175.433 175.900 0.004 0.000 1.016 340 Y CA -0.761 57.342 58.100 0.006 0.000 1.196 340 Y CB 0.608 39.109 38.460 0.069 0.000 1.167 340 Y HN 0.405 nan 8.280 nan 0.000 0.509 341 M N 6.023 125.263 119.600 -0.600 0.000 2.055 341 M HA 0.140 4.620 4.480 -0.000 0.000 0.346 341 M C 1.067 176.901 176.300 -0.777 0.000 1.074 341 M CA -0.243 54.754 55.300 -0.505 0.000 1.009 341 M CB 0.620 33.048 32.600 -0.287 0.000 1.423 341 M HN 0.779 nan 8.290 nan 0.000 0.410 342 S N 1.059 116.386 115.700 -0.622 0.000 2.547 342 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 342 S C 1.292 175.752 174.600 -0.234 0.000 0.980 342 S CA 0.866 58.781 58.200 -0.475 0.000 0.941 342 S CB 0.058 63.193 63.200 -0.109 0.000 0.763 342 S HN 0.518 nan 8.310 nan 0.000 0.532 343 K N 0.689 120.938 120.400 -0.252 0.000 2.402 343 K HA 0.448 4.768 4.320 -0.000 0.000 0.204 343 K C 0.975 177.519 176.600 -0.092 0.000 1.056 343 K CA 0.360 56.556 56.287 -0.153 0.000 1.069 343 K CB 0.688 32.986 32.500 -0.338 0.000 0.888 343 K HN 0.485 nan 8.250 nan 0.000 0.546 344 G N 0.187 108.911 108.800 -0.126 0.000 2.615 344 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 344 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 344 G C 0.095 174.961 174.900 -0.057 0.000 1.339 344 G CA -0.578 44.491 45.100 -0.052 0.000 0.884 344 G HN 0.523 nan 8.290 nan 0.000 0.559 345 C N -0.781 118.516 119.300 -0.005 0.000 2.520 345 C HA 0.740 5.199 4.460 -0.000 0.000 0.376 345 C C 2.144 177.164 174.990 0.049 0.000 1.268 345 C CA 0.078 59.098 59.018 0.003 0.000 2.414 345 C CB 0.732 28.476 27.740 0.007 0.000 2.521 345 C HN 1.538 nan 8.230 nan 0.000 0.618 346 L N 1.586 122.834 121.223 0.043 0.000 2.131 346 L HA -0.010 4.329 4.340 -0.000 0.000 0.210 346 L C 2.085 179.048 176.870 0.155 0.000 1.092 346 L CA 1.643 56.547 54.840 0.107 0.000 0.759 346 L CB -1.095 41.008 42.059 0.073 0.000 0.903 346 L HN 0.900 nan 8.230 nan 0.000 0.435 347 L N -0.216 121.068 121.223 0.102 0.000 1.989 347 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 347 L C 2.030 178.962 176.870 0.103 0.000 1.071 347 L CA 2.124 57.022 54.840 0.098 0.000 0.749 347 L CB -1.007 41.090 42.059 0.064 0.000 0.890 347 L HN 0.332 nan 8.230 nan 0.000 0.431 348 D N -1.281 119.180 120.400 0.101 0.000 2.218 348 D HA -0.210 4.429 4.640 -0.000 0.000 0.204 348 D C 1.991 178.372 176.300 0.135 0.000 0.976 348 D CA 1.091 55.148 54.000 0.096 0.000 0.853 348 D CB -0.262 40.587 40.800 0.083 0.000 0.939 348 D HN 0.384 nan 8.370 nan 0.000 0.481 349 F N 1.104 121.063 119.950 0.015 0.000 2.113 349 F HA -0.035 4.491 4.527 -0.001 0.000 0.297 349 F C 2.044 177.860 175.800 0.026 0.000 1.103 349 F CA 0.961 58.973 58.000 0.019 0.000 1.248 349 F CB -0.233 38.776 39.000 0.015 0.000 0.999 349 F HN -0.139 nan 8.300 nan 0.000 0.475 350 L N -0.190 121.051 121.223 0.030 0.000 2.156 350 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 350 L C 2.240 179.064 176.870 -0.076 0.000 1.095 350 L CA 1.272 56.082 54.840 -0.050 0.000 0.770 350 L CB -0.530 41.562 42.059 0.055 0.000 0.914 350 L HN 0.023 nan 8.230 nan 0.000 0.439 351 K N -0.045 120.338 120.400 -0.029 0.000 2.167 351 K HA 0.036 4.356 4.320 -0.000 0.000 0.203 351 K C 1.291 177.855 176.600 -0.059 0.000 1.052 351 K CA 0.554 56.824 56.287 -0.027 0.000 0.956 351 K CB -0.167 32.339 32.500 0.008 0.000 0.735 351 K HN 0.307 nan 8.250 nan 0.000 0.451 352 G N 0.365 109.117 108.800 -0.081 0.000 2.553 352 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.278 352 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.278 352 G C 0.371 175.198 174.900 -0.123 0.000 1.349 352 G CA -0.368 44.683 45.100 -0.081 0.000 1.037 352 G HN 0.183 nan 8.290 nan 0.000 0.508 353 E N -1.159 118.996 120.200 -0.075 0.000 2.312 353 E HA -0.245 4.105 4.350 -0.000 0.000 0.209 353 E C 2.168 178.743 176.600 -0.041 0.000 1.047 353 E CA 1.494 57.871 56.400 -0.038 0.000 0.840 353 E CB -0.067 29.648 29.700 0.026 0.000 0.738 353 E HN 0.382 nan 8.360 nan 0.000 0.478 354 M N -1.350 118.138 119.600 -0.186 0.000 2.357 354 M HA 0.036 4.516 4.480 -0.000 0.000 0.266 354 M C 2.395 178.549 176.300 -0.243 0.000 1.095 354 M CA 0.976 56.138 55.300 -0.230 0.000 1.156 354 M CB -0.842 31.333 32.600 -0.709 0.000 1.365 354 M HN 0.194 nan 8.290 nan 0.000 0.447 355 G N 2.612 111.233 108.800 -0.300 0.000 2.663 355 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.222 355 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.222 355 G C 1.482 176.273 174.900 -0.181 0.000 1.146 355 G CA 1.799 46.780 45.100 -0.197 0.000 0.764 355 G HN 0.638 nan 8.290 nan 0.000 0.608 356 K N -0.574 119.650 120.400 -0.292 0.000 2.504 356 K HA 0.032 4.351 4.320 -0.000 0.000 0.195 356 K C 1.557 177.869 176.600 -0.479 0.000 1.036 356 K CA 1.001 57.045 56.287 -0.406 0.000 0.984 356 K CB -0.236 31.952 32.500 -0.519 0.000 0.788 356 K HN 0.526 nan 8.250 nan 0.000 0.488 357 Y N 1.053 121.321 120.300 -0.054 0.000 2.498 357 Y HA 0.272 4.821 4.550 -0.001 0.000 0.259 357 Y C 0.714 176.605 175.900 -0.015 0.000 1.086 357 Y CA -0.875 57.208 58.100 -0.029 0.000 1.287 357 Y CB 0.478 38.920 38.460 -0.031 0.000 1.146 357 Y HN -0.173 nan 8.280 nan 0.000 0.523 358 L N 2.491 123.772 121.223 0.096 0.000 2.499 358 L HA 0.082 4.422 4.340 -0.000 0.000 0.273 358 L C 0.209 177.117 176.870 0.064 0.000 1.195 358 L CA 0.230 55.114 54.840 0.074 0.000 0.882 358 L CB 0.168 42.256 42.059 0.048 0.000 1.133 358 L HN 0.123 nan 8.230 nan 0.000 0.483 359 R N 1.703 122.245 120.500 0.070 0.000 2.930 359 R HA 0.352 4.692 4.340 -0.000 0.000 0.257 359 R C 0.898 177.234 176.300 0.060 0.000 1.107 359 R CA -0.988 55.162 56.100 0.084 0.000 0.999 359 R CB 0.794 31.161 30.300 0.112 0.000 1.209 359 R HN 0.521 nan 8.270 nan 0.000 0.486 360 L N 1.712 122.983 121.223 0.081 0.000 2.021 360 L HA -0.183 4.156 4.340 -0.000 0.000 0.215 360 L C -0.783 176.103 176.870 0.027 0.000 1.074 360 L CA 2.489 57.361 54.840 0.053 0.000 0.760 360 L CB -1.152 40.933 42.059 0.044 0.000 0.889 360 L HN 0.380 nan 8.230 nan 0.000 0.433 361 P HA -0.162 nan 4.420 nan 0.000 0.217 361 P C 1.332 178.574 177.300 -0.097 0.000 1.150 361 P CA 1.144 63.977 63.100 -0.445 0.000 0.832 361 P CB 0.089 31.403 31.700 -0.643 0.000 0.787 362 Q N -0.772 119.006 119.800 -0.037 0.000 2.079 362 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 362 Q C 2.122 178.159 176.000 0.061 0.000 0.974 362 Q CA 1.296 57.117 55.803 0.029 0.000 0.840 362 Q CB -1.108 27.666 28.738 0.060 0.000 0.898 362 Q HN 0.253 nan 8.270 nan 0.000 0.430 363 L N -0.938 120.321 121.223 0.060 0.000 2.179 363 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 363 L C 2.017 178.911 176.870 0.040 0.000 1.096 363 L CA 0.396 55.270 54.840 0.057 0.000 0.779 363 L CB -0.266 41.817 42.059 0.041 0.000 0.922 363 L HN 0.058 nan 8.230 nan 0.000 0.443 364 V N 0.058 120.003 119.914 0.051 0.000 2.548 364 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 364 V C 2.108 178.248 176.094 0.077 0.000 1.055 364 V CA 2.039 64.348 62.300 0.015 0.000 1.065 364 V CB -0.311 31.488 31.823 -0.039 0.000 0.681 364 V HN 0.488 nan 8.190 nan 0.000 0.462 365 D N -0.339 120.125 120.400 0.106 0.000 2.117 365 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 365 D C 2.185 178.533 176.300 0.081 0.000 0.982 365 D CA 1.504 55.559 54.000 0.091 0.000 0.828 365 D CB -0.086 40.756 40.800 0.070 0.000 0.967 365 D HN 0.363 nan 8.370 nan 0.000 0.464 366 M N 0.250 119.896 119.600 0.076 0.000 2.086 366 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 366 M C 2.459 178.820 176.300 0.103 0.000 1.067 366 M CA 1.604 56.951 55.300 0.077 0.000 1.116 366 M CB -0.386 32.261 32.600 0.078 0.000 1.348 366 M HN 0.125 nan 8.290 nan 0.000 0.407 367 A N 0.618 123.498 122.820 0.100 0.000 1.917 367 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 367 A C 2.391 180.154 177.584 0.297 0.000 1.182 367 A CA 2.265 54.405 52.037 0.172 0.000 0.633 367 A CB -1.100 17.945 19.000 0.075 0.000 0.819 367 A HN 0.540 nan 8.150 nan 0.000 0.448 368 A N -0.979 121.951 122.820 0.183 0.000 1.933 368 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 368 A C 2.122 179.778 177.584 0.120 0.000 1.175 368 A CA 1.640 53.766 52.037 0.149 0.000 0.628 368 A CB -0.508 18.554 19.000 0.104 0.000 0.814 368 A HN 0.695 nan 8.150 nan 0.000 0.444 369 Q N -0.488 119.379 119.800 0.110 0.000 2.046 369 Q HA -0.082 4.257 4.340 -0.000 0.000 0.200 369 Q C 2.063 178.116 176.000 0.087 0.000 0.975 369 Q CA 1.484 57.341 55.803 0.090 0.000 0.836 369 Q CB -0.337 28.442 28.738 0.069 0.000 0.896 369 Q HN 0.748 nan 8.270 nan 0.000 0.428 370 I N 0.955 121.599 120.570 0.123 0.000 2.163 370 I HA -0.293 3.876 4.170 -0.000 0.000 0.243 370 I C 2.496 178.609 176.117 -0.007 0.000 1.085 370 I CA 1.097 62.468 61.300 0.119 0.000 1.347 370 I CB -0.533 37.632 38.000 0.274 0.000 1.044 370 I HN 0.148 nan 8.210 nan 0.000 0.408 371 A N -0.123 122.697 122.820 -0.000 0.000 1.940 371 A HA -0.255 4.064 4.320 -0.000 0.000 0.219 371 A C 2.502 179.994 177.584 -0.153 0.000 1.176 371 A CA 2.314 54.200 52.037 -0.251 0.000 0.631 371 A CB -0.766 18.139 19.000 -0.158 0.000 0.814 371 A HN 0.437 nan 8.150 nan 0.000 0.446 372 S N -0.659 115.020 115.700 -0.034 0.000 2.355 372 S HA -0.002 4.468 4.470 -0.000 0.000 0.222 372 S C 2.099 176.645 174.600 -0.091 0.000 1.031 372 S CA 1.688 59.898 58.200 0.016 0.000 0.993 372 S CB -0.762 62.509 63.200 0.119 0.000 0.859 372 S HN 0.682 nan 8.310 nan 0.000 0.453 373 G N 1.698 110.440 108.800 -0.096 0.000 2.440 373 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 373 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 373 G C 1.467 176.201 174.900 -0.277 0.000 1.154 373 G CA 1.133 46.104 45.100 -0.214 0.000 0.767 373 G HN 0.444 nan 8.290 nan 0.000 0.552 374 M N 1.006 120.355 119.600 -0.418 0.000 2.319 374 M HA 0.146 4.625 4.480 -0.000 0.000 0.265 374 M C 2.958 178.948 176.300 -0.516 0.000 1.068 374 M CA 0.907 55.757 55.300 -0.750 0.000 1.118 374 M CB -1.078 30.521 32.600 -1.669 0.000 1.395 374 M HN 0.327 nan 8.290 nan 0.000 0.435 375 A N -0.559 122.110 122.820 -0.252 0.000 1.877 375 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 375 A C 2.142 179.703 177.584 -0.038 0.000 1.186 375 A CA 1.523 53.544 52.037 -0.028 0.000 0.620 375 A CB -1.224 17.799 19.000 0.037 0.000 0.822 375 A HN 0.490 nan 8.150 nan 0.000 0.443 376 Y N 0.687 120.841 120.300 -0.244 0.000 2.165 376 Y HA -0.223 4.326 4.550 -0.001 0.000 0.286 376 Y C 2.349 178.196 175.900 -0.088 0.000 1.155 376 Y CA 2.059 60.025 58.100 -0.224 0.000 1.164 376 Y CB -0.364 37.750 38.460 -0.577 0.000 0.978 376 Y HN 0.069 nan 8.280 nan 0.000 0.513 377 V N 0.537 120.400 119.914 -0.086 0.000 2.343 377 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 377 V C 2.354 178.445 176.094 -0.005 0.000 1.051 377 V CA 2.247 64.523 62.300 -0.040 0.000 1.036 377 V CB -0.682 31.058 31.823 -0.139 0.000 0.654 377 V HN 0.488 nan 8.190 nan 0.000 0.451 378 E N 0.194 120.380 120.200 -0.023 0.000 2.031 378 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 378 E C 2.489 179.092 176.600 0.005 0.000 0.994 378 E CA 1.407 57.837 56.400 0.050 0.000 0.800 378 E CB -0.060 29.722 29.700 0.137 0.000 0.752 378 E HN 0.517 nan 8.360 nan 0.000 0.447 379 R N -0.472 119.997 120.500 -0.053 0.000 2.096 379 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 379 R C 2.067 178.309 176.300 -0.098 0.000 1.127 379 R CA 1.168 57.226 56.100 -0.070 0.000 0.968 379 R CB -0.107 30.144 30.300 -0.083 0.000 0.861 379 R HN 0.288 nan 8.270 nan 0.000 0.440 380 M N 0.458 119.964 119.600 -0.156 0.000 2.659 380 M HA 0.017 4.497 4.480 -0.000 0.000 0.243 380 M C -0.280 176.051 176.300 0.050 0.000 1.111 380 M CA 0.524 55.804 55.300 -0.033 0.000 1.070 380 M CB -1.149 31.433 32.600 -0.029 0.000 1.525 380 M HN 0.140 nan 8.290 nan 0.000 0.517 381 N N -0.200 118.499 118.700 -0.001 0.000 2.738 381 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 381 N C -1.220 174.166 175.510 -0.207 0.000 1.047 381 N CA 0.404 53.407 53.050 -0.077 0.000 0.707 381 N CB -1.531 36.882 38.487 -0.123 0.000 0.937 381 N HN 0.323 nan 8.380 nan 0.000 0.545 382 Y N -1.011 119.307 120.300 0.030 0.000 2.519 382 Y HA 0.729 5.279 4.550 -0.001 0.000 0.324 382 Y C 0.830 176.769 175.900 0.065 0.000 1.214 382 Y CA -0.879 57.277 58.100 0.094 0.000 1.260 382 Y CB 1.138 39.739 38.460 0.236 0.000 1.311 382 Y HN -0.166 nan 8.280 nan 0.000 0.505 383 V N 0.891 120.966 119.914 0.268 0.000 2.735 383 V HA 0.164 4.284 4.120 -0.000 0.000 0.310 383 V C 0.320 176.480 176.094 0.109 0.000 1.061 383 V CA -0.696 61.708 62.300 0.173 0.000 0.913 383 V CB 1.605 33.540 31.823 0.187 0.000 1.005 383 V HN 0.896 nan 8.190 nan 0.000 0.428 384 H N 3.545 122.525 119.070 -0.151 0.000 2.361 384 H HA 0.145 4.701 4.556 -0.000 0.000 0.308 384 H C 1.463 176.793 175.328 0.004 0.000 1.053 384 H CA 1.740 57.590 56.048 -0.331 0.000 1.377 384 H CB 0.529 30.005 29.762 -0.476 0.000 1.434 384 H HN 0.748 nan 8.280 nan 0.000 0.548 385 R N -0.939 119.751 120.500 0.316 0.000 3.590 385 R HA -0.159 4.181 4.340 -0.000 0.000 0.463 385 R C -0.397 176.092 176.300 0.314 0.000 0.657 385 R CA 1.372 57.632 56.100 0.267 0.000 1.512 385 R CB -1.456 28.779 30.300 -0.108 0.000 2.154 385 R HN 0.305 nan 8.270 nan 0.000 0.409 386 D N 0.316 120.982 120.400 0.443 0.000 2.992 386 D HA 0.173 4.812 4.640 -0.000 0.000 0.372 386 D C -1.164 175.242 176.300 0.176 0.000 1.374 386 D CA -0.465 53.710 54.000 0.292 0.000 0.769 386 D CB 0.431 41.343 40.800 0.187 0.000 1.215 386 D HN 0.052 nan 8.370 nan 0.000 0.473 387 L N 2.584 123.781 121.223 -0.043 0.000 2.418 387 L HA 0.407 4.746 4.340 -0.000 0.000 0.274 387 L C 0.073 176.936 176.870 -0.012 0.000 1.135 387 L CA 0.759 55.415 54.840 -0.307 0.000 0.870 387 L CB -0.186 41.726 42.059 -0.245 0.000 1.154 387 L HN 0.348 nan 8.230 nan 0.000 0.462 388 R N 3.521 123.981 120.500 -0.068 0.000 3.012 388 R HA 0.468 4.808 4.340 -0.000 0.000 0.287 388 R C -0.109 176.164 176.300 -0.045 0.000 0.990 388 R CA -0.348 55.727 56.100 -0.042 0.000 0.839 388 R CB -0.001 29.976 30.300 -0.538 0.000 1.317 388 R HN 0.370 nan 8.270 nan 0.000 0.518 389 A N 0.852 123.692 122.820 0.033 0.000 1.978 389 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 389 A C 2.143 179.728 177.584 0.001 0.000 1.170 389 A CA 2.209 54.274 52.037 0.047 0.000 0.636 389 A CB -0.810 18.257 19.000 0.112 0.000 0.810 389 A HN 0.851 nan 8.150 nan 0.000 0.448 390 A N -0.247 122.532 122.820 -0.069 0.000 2.015 390 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 390 A C 1.662 179.221 177.584 -0.042 0.000 1.163 390 A CA 1.555 53.550 52.037 -0.069 0.000 0.646 390 A CB -0.346 18.568 19.000 -0.144 0.000 0.806 390 A HN 0.505 nan 8.150 nan 0.000 0.448 391 N N -0.395 118.281 118.700 -0.039 0.000 2.270 391 N HA 0.169 4.908 4.740 -0.000 0.000 0.198 391 N C -0.410 175.127 175.510 0.046 0.000 1.117 391 N CA 0.163 53.226 53.050 0.022 0.000 0.845 391 N CB 0.475 39.006 38.487 0.074 0.000 0.980 391 N HN 0.248 nan 8.380 nan 0.000 0.486 392 I N 1.558 122.138 120.570 0.017 0.000 2.392 392 I HA 0.317 4.487 4.170 -0.000 0.000 0.295 392 I C 0.213 176.325 176.117 -0.008 0.000 0.985 392 I CA -0.608 60.702 61.300 0.017 0.000 1.221 392 I CB 1.411 39.424 38.000 0.020 0.000 1.366 392 I HN -0.219 nan 8.210 nan 0.000 0.467 393 L N 6.070 127.277 121.223 -0.026 0.000 2.317 393 L HA 0.573 4.912 4.340 -0.000 0.000 0.281 393 L C -0.380 176.415 176.870 -0.124 0.000 1.024 393 L CA -0.872 53.924 54.840 -0.074 0.000 0.810 393 L CB 2.093 44.105 42.059 -0.077 0.000 1.240 393 L HN 0.214 nan 8.230 nan 0.000 0.427 394 V N 1.836 121.630 119.914 -0.201 0.000 2.547 394 V HA 0.744 4.864 4.120 -0.000 0.000 0.299 394 V C 0.552 176.460 176.094 -0.310 0.000 1.040 394 V CA -0.333 61.777 62.300 -0.316 0.000 0.913 394 V CB 1.518 32.973 31.823 -0.613 0.000 0.992 394 V HN 0.925 nan 8.190 nan 0.000 0.449 395 G N 1.939 110.578 108.800 -0.267 0.000 3.209 395 G HA2 0.590 4.549 3.960 -0.000 0.000 0.236 395 G HA3 0.590 4.549 3.960 -0.000 0.000 0.236 395 G C -0.837 173.955 174.900 -0.181 0.000 1.329 395 G CA -0.507 44.465 45.100 -0.212 0.000 1.015 395 G HN 0.567 nan 8.290 nan 0.000 0.571 396 E N -0.084 120.055 120.200 -0.102 0.000 2.404 396 E HA 0.142 4.491 4.350 -0.000 0.000 0.261 396 E C 0.858 177.431 176.600 -0.046 0.000 1.074 396 E CA 0.508 56.877 56.400 -0.052 0.000 0.917 396 E CB 0.300 29.992 29.700 -0.014 0.000 0.965 396 E HN 0.612 nan 8.360 nan 0.000 0.433 397 N N 2.706 121.395 118.700 -0.018 0.000 2.776 397 N HA -0.252 4.487 4.740 -0.000 0.000 0.250 397 N C -0.484 175.020 175.510 -0.010 0.000 1.112 397 N CA 0.501 53.548 53.050 -0.004 0.000 0.733 397 N CB -0.753 37.732 38.487 -0.003 0.000 1.097 397 N HN 0.644 nan 8.380 nan 0.000 0.558 398 L N -2.297 118.908 121.223 -0.030 0.000 4.179 398 L HA -0.259 4.081 4.340 -0.000 0.000 0.418 398 L C -0.046 176.784 176.870 -0.067 0.000 1.168 398 L CA 0.451 55.265 54.840 -0.044 0.000 0.972 398 L CB -1.597 40.489 42.059 0.045 0.000 2.005 398 L HN 0.105 nan 8.230 nan 0.000 0.935 399 V N -0.106 119.759 119.914 -0.080 0.000 2.585 399 V HA 0.018 4.138 4.120 -0.000 0.000 0.296 399 V C 0.757 176.798 176.094 -0.089 0.000 1.035 399 V CA 0.300 62.562 62.300 -0.063 0.000 1.084 399 V CB 1.193 32.986 31.823 -0.051 0.000 0.953 399 V HN 0.373 nan 8.190 nan 0.000 0.483 400 C N 6.045 125.318 119.300 -0.046 0.000 2.441 400 C HA 0.650 5.109 4.460 -0.000 0.000 0.318 400 C C -0.066 174.920 174.990 -0.007 0.000 1.222 400 C CA -1.254 57.741 59.018 -0.039 0.000 1.474 400 C CB 1.128 28.863 27.740 -0.007 0.000 2.125 400 C HN 0.892 nan 8.230 nan 0.000 0.479 401 K N 1.990 122.383 120.400 -0.011 0.000 2.464 401 K HA 0.568 4.887 4.320 -0.000 0.000 0.253 401 K C -1.157 175.463 176.600 0.033 0.000 0.933 401 K CA -0.691 55.605 56.287 0.016 0.000 0.801 401 K CB 2.100 34.604 32.500 0.006 0.000 1.271 401 K HN 0.375 nan 8.250 nan 0.000 0.430 402 V N 2.592 122.541 119.914 0.058 0.000 2.540 402 V HA 0.014 4.134 4.120 -0.000 0.000 0.297 402 V C 0.867 177.049 176.094 0.147 0.000 1.024 402 V CA 0.232 62.602 62.300 0.116 0.000 1.105 402 V CB 0.524 32.422 31.823 0.126 0.000 0.938 402 V HN 0.972 nan 8.190 nan 0.000 0.482 403 A N 4.831 127.751 122.820 0.168 0.000 2.495 403 A HA 0.292 4.612 4.320 -0.000 0.000 0.260 403 A C 0.616 178.248 177.584 0.080 0.000 1.608 403 A CA -0.134 51.958 52.037 0.093 0.000 0.834 403 A CB -0.035 19.000 19.000 0.059 0.000 1.526 403 A HN 0.922 nan 8.150 nan 0.000 0.578 404 D N 0.119 120.503 120.400 -0.028 0.000 2.441 404 D HA 0.116 4.756 4.640 -0.000 0.000 0.243 404 D C 0.245 176.438 176.300 -0.178 0.000 1.257 404 D CA -0.176 53.733 54.000 -0.151 0.000 1.027 404 D CB -0.255 40.453 40.800 -0.154 0.000 1.084 404 D HN 0.448 nan 8.370 nan 0.000 0.514 405 F N 0.108 119.915 119.950 -0.239 0.000 2.664 405 F HA 0.354 4.881 4.527 -0.000 0.000 0.296 405 F C 1.800 177.416 175.800 -0.308 0.000 1.125 405 F CA -0.130 57.622 58.000 -0.414 0.000 1.444 405 F CB -0.233 38.222 39.000 -0.908 0.000 1.114 405 F HN 0.237 nan 8.300 nan 0.000 0.576 406 G N 1.399 109.846 108.800 -0.588 0.000 2.404 406 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.213 406 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.213 406 G C 1.396 176.165 174.900 -0.218 0.000 1.189 406 G CA 0.643 45.544 45.100 -0.330 0.000 0.796 406 G HN 0.308 nan 8.290 nan 0.000 0.532 407 L N 1.218 122.294 121.223 -0.245 0.000 2.351 407 L HA 0.218 4.558 4.340 -0.000 0.000 0.220 407 L C 1.648 178.446 176.870 -0.121 0.000 1.127 407 L CA 0.624 55.361 54.840 -0.170 0.000 0.786 407 L CB -0.936 41.018 42.059 -0.175 0.000 0.914 407 L HN 0.292 nan 8.230 nan 0.000 0.443 426 I N -1.284 119.432 120.570 0.243 0.000 3.111 426 I HA 0.153 4.322 4.170 -0.000 0.000 0.272 426 I C 1.736 177.943 176.117 0.149 0.000 1.268 426 I CA 0.991 62.378 61.300 0.145 0.000 1.467 426 I CB -0.182 37.831 38.000 0.023 0.000 1.087 426 I HN -0.165 nan 8.210 nan 0.000 0.467 427 K N 0.240 120.781 120.400 0.235 0.000 2.211 427 K HA -0.055 4.264 4.320 -0.000 0.000 0.203 427 K C 1.387 178.056 176.600 0.115 0.000 1.050 427 K CA 1.348 57.686 56.287 0.085 0.000 0.945 427 K CB -0.158 32.240 32.500 -0.169 0.000 0.732 427 K HN 0.539 nan 8.250 nan 0.000 0.451 428 W N 0.992 122.441 121.300 0.248 0.000 3.278 428 W HA 0.115 4.775 4.660 -0.001 0.000 0.308 428 W C 0.038 176.758 176.519 0.335 0.000 1.253 428 W CA -0.079 57.449 57.345 0.305 0.000 1.759 428 W CB 0.474 30.070 29.460 0.227 0.000 1.093 428 W HN -0.181 nan 8.180 nan 0.000 0.648 429 T N 1.306 116.072 114.554 0.353 0.000 2.767 429 T HA 0.505 4.855 4.350 -0.000 0.000 0.284 429 T C 0.315 174.776 174.700 -0.398 0.000 0.973 429 T CA -0.347 61.806 62.100 0.089 0.000 0.996 429 T CB 1.866 70.787 68.868 0.089 0.000 0.927 429 T HN -0.038 nan 8.240 nan 0.000 0.456 430 A N 5.440 127.853 122.820 -0.677 0.000 2.520 430 A HA 0.332 4.652 4.320 -0.000 0.000 0.235 430 A C -1.168 175.856 177.584 -0.935 0.000 1.065 430 A CA -0.966 50.249 52.037 -1.370 0.000 0.764 430 A CB -0.128 18.455 19.000 -0.695 0.000 1.002 430 A HN 0.529 nan 8.150 nan 0.000 0.502 431 P HA -0.216 nan 4.420 nan 0.000 0.215 431 P C 1.413 178.445 177.300 -0.446 0.000 1.153 431 P CA 1.626 64.383 63.100 -0.573 0.000 0.853 431 P CB 0.057 31.495 31.700 -0.436 0.000 0.788 432 E N 0.339 120.325 120.200 -0.356 0.000 2.204 432 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 432 E C 1.765 178.190 176.600 -0.291 0.000 0.990 432 E CA 1.762 58.047 56.400 -0.192 0.000 0.821 432 E CB -1.045 28.618 29.700 -0.060 0.000 0.750 432 E HN 0.176 nan 8.360 nan 0.000 0.477 433 A N 1.792 124.316 122.820 -0.493 0.000 1.874 433 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 433 A C 2.526 179.745 177.584 -0.610 0.000 1.189 433 A CA 1.752 53.290 52.037 -0.831 0.000 0.615 433 A CB -0.706 17.514 19.000 -1.300 0.000 0.830 433 A HN 0.393 nan 8.150 nan 0.000 0.443 434 A N -0.168 122.385 122.820 -0.444 0.000 1.877 434 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 434 A C 2.192 179.615 177.584 -0.269 0.000 1.186 434 A CA 1.542 53.428 52.037 -0.251 0.000 0.620 434 A CB -0.619 18.242 19.000 -0.232 0.000 0.822 434 A HN 0.445 nan 8.150 nan 0.000 0.443 435 L N -2.675 118.278 121.223 -0.451 0.000 2.072 435 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 435 L C 1.319 177.742 176.870 -0.746 0.000 1.079 435 L CA 1.053 55.461 54.840 -0.720 0.000 0.752 435 L CB -0.226 41.147 42.059 -1.143 0.000 0.906 435 L HN 0.539 nan 8.230 nan 0.000 0.436 436 Y N -1.001 119.244 120.300 -0.092 0.000 2.706 436 Y HA 0.389 4.938 4.550 -0.001 0.000 0.255 436 Y C 1.464 177.345 175.900 -0.032 0.000 1.163 436 Y CA -0.515 57.552 58.100 -0.055 0.000 1.174 436 Y CB -0.084 38.340 38.460 -0.060 0.000 1.200 436 Y HN 0.143 nan 8.280 nan 0.000 0.544 437 G N 1.647 110.475 108.800 0.047 0.000 2.269 437 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.277 437 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.277 437 G C 0.300 175.305 174.900 0.175 0.000 1.008 437 G CA 0.218 45.419 45.100 0.168 0.000 0.774 437 G HN 0.498 nan 8.290 nan 0.000 0.511 438 R N -0.382 120.122 120.500 0.007 0.000 2.891 438 R HA 0.455 4.795 4.340 -0.000 0.000 0.248 438 R C -0.572 175.682 176.300 -0.076 0.000 1.439 438 R CA -0.510 55.604 56.100 0.024 0.000 1.288 438 R CB 0.094 30.406 30.300 0.020 0.000 1.212 438 R HN 0.179 nan 8.270 nan 0.000 0.605 439 F N 1.840 121.815 119.950 0.041 0.000 2.421 439 F HA 0.174 4.701 4.527 -0.001 0.000 0.358 439 F C 1.106 176.942 175.800 0.060 0.000 1.115 439 F CA 0.106 58.138 58.000 0.054 0.000 1.160 439 F CB 1.182 40.218 39.000 0.060 0.000 1.123 439 F HN 0.367 nan 8.300 nan 0.000 0.508 440 T N 0.262 114.934 114.554 0.197 0.000 2.887 440 T HA 0.334 4.684 4.350 -0.000 0.000 0.292 440 T C 0.719 175.525 174.700 0.178 0.000 1.087 440 T CA -0.759 61.431 62.100 0.151 0.000 1.009 440 T CB 1.396 70.318 68.868 0.089 0.000 1.203 440 T HN 0.370 nan 8.240 nan 0.000 0.518 441 I N 0.869 121.536 120.570 0.161 0.000 2.399 441 I HA -0.132 4.038 4.170 -0.000 0.000 0.254 441 I C 2.011 178.250 176.117 0.204 0.000 1.146 441 I CA 1.598 63.027 61.300 0.216 0.000 1.412 441 I CB -0.298 37.820 38.000 0.197 0.000 1.076 441 I HN 0.535 nan 8.210 nan 0.000 0.432 442 K N 0.191 120.662 120.400 0.118 0.000 2.148 442 K HA -0.021 4.298 4.320 -0.000 0.000 0.204 442 K C 2.229 178.915 176.600 0.144 0.000 1.050 442 K CA 1.446 57.781 56.287 0.079 0.000 0.942 442 K CB -0.655 31.873 32.500 0.047 0.000 0.724 442 K HN 0.552 nan 8.250 nan 0.000 0.446 443 S N 1.079 116.870 115.700 0.151 0.000 2.436 443 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 443 S C 1.401 176.187 174.600 0.309 0.000 1.014 443 S CA 0.721 59.021 58.200 0.166 0.000 0.950 443 S CB -0.083 63.105 63.200 -0.019 0.000 0.784 443 S HN 0.123 nan 8.310 nan 0.000 0.504 444 D N 2.029 122.629 120.400 0.333 0.000 2.117 444 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 444 D C 2.106 178.730 176.300 0.540 0.000 0.987 444 D CA 0.917 55.181 54.000 0.440 0.000 0.829 444 D CB -0.567 40.495 40.800 0.437 0.000 0.961 444 D HN 0.297 nan 8.370 nan 0.000 0.460 445 V N 1.024 121.095 119.914 0.262 0.000 2.332 445 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 445 V C 2.204 178.428 176.094 0.216 0.000 1.055 445 V CA 1.407 63.668 62.300 -0.064 0.000 1.038 445 V CB -0.507 31.101 31.823 -0.359 0.000 0.651 445 V HN 0.388 nan 8.190 nan 0.000 0.450 446 W N 1.252 122.643 121.300 0.151 0.000 2.317 446 W HA -0.245 4.416 4.660 0.001 0.000 0.318 446 W C 2.567 179.309 176.519 0.371 0.000 1.227 446 W CA 2.458 59.970 57.345 0.278 0.000 1.269 446 W CB -0.622 28.977 29.460 0.231 0.000 1.155 446 W HN 0.363 nan 8.180 nan 0.000 0.484 447 S N 0.634 116.755 115.700 0.701 0.000 2.356 447 S HA -0.233 4.236 4.470 -0.000 0.000 0.223 447 S C 1.585 176.466 174.600 0.469 0.000 1.032 447 S CA 1.489 60.058 58.200 0.614 0.000 1.005 447 S CB -1.272 62.242 63.200 0.524 0.000 0.867 447 S HN 0.308 nan 8.310 nan 0.000 0.449 448 F N 2.816 122.955 119.950 0.315 0.000 2.115 448 F HA -0.160 4.366 4.527 -0.002 0.000 0.300 448 F C 2.263 178.130 175.800 0.111 0.000 1.092 448 F CA 1.386 59.530 58.000 0.241 0.000 1.245 448 F CB -0.916 38.322 39.000 0.396 0.000 0.995 448 F HN 0.238 nan 8.300 nan 0.000 0.481 449 G N 0.576 109.392 108.800 0.027 0.000 2.422 449 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 449 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 449 G C 1.620 176.517 174.900 -0.005 0.000 1.146 449 G CA 0.983 45.905 45.100 -0.296 0.000 0.769 449 G HN 0.362 nan 8.290 nan 0.000 0.547 450 I N 0.677 121.418 120.570 0.286 0.000 2.252 450 I HA -0.035 4.135 4.170 -0.000 0.000 0.245 450 I C 2.644 178.809 176.117 0.078 0.000 1.102 450 I CA 0.590 61.999 61.300 0.183 0.000 1.385 450 I CB -1.131 36.914 38.000 0.075 0.000 1.064 450 I HN 0.160 nan 8.210 nan 0.000 0.414 451 L N 0.511 121.802 121.223 0.114 0.000 2.079 451 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 451 L C 2.618 179.411 176.870 -0.129 0.000 1.081 451 L CA 1.399 56.268 54.840 0.048 0.000 0.752 451 L CB -0.161 41.892 42.059 -0.011 0.000 0.896 451 L HN 0.197 nan 8.230 nan 0.000 0.433 452 L N -0.408 120.634 121.223 -0.302 0.000 2.081 452 L HA -0.261 4.078 4.340 -0.000 0.000 0.212 452 L C 2.722 179.515 176.870 -0.129 0.000 1.080 452 L CA 2.066 56.734 54.840 -0.288 0.000 0.754 452 L CB -0.982 40.850 42.059 -0.378 0.000 0.893 452 L HN 0.504 nan 8.230 nan 0.000 0.433 453 T N -3.555 110.965 114.554 -0.057 0.000 2.867 453 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 453 T C 1.566 176.257 174.700 -0.015 0.000 1.057 453 T CA 1.085 63.175 62.100 -0.018 0.000 1.136 453 T CB -0.233 68.627 68.868 -0.014 0.000 0.874 453 T HN 0.390 nan 8.240 nan 0.000 0.466 454 E N 1.033 121.240 120.200 0.012 0.000 2.077 454 E HA -0.030 4.319 4.350 -0.000 0.000 0.193 454 E C 2.243 178.867 176.600 0.040 0.000 0.989 454 E CA 1.188 57.626 56.400 0.064 0.000 0.800 454 E CB -0.348 29.448 29.700 0.159 0.000 0.746 454 E HN 0.488 nan 8.360 nan 0.000 0.452 455 L N 0.693 121.923 121.223 0.011 0.000 2.005 455 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 455 L C 2.917 179.791 176.870 0.007 0.000 1.072 455 L CA 1.715 56.562 54.840 0.011 0.000 0.744 455 L CB -0.701 41.346 42.059 -0.019 0.000 0.895 455 L HN 0.280 nan 8.230 nan 0.000 0.433 456 T N -4.624 109.924 114.554 -0.010 0.000 3.035 456 T HA -0.095 4.254 4.350 -0.000 0.000 0.268 456 T C 1.486 176.187 174.700 0.003 0.000 1.109 456 T CA 1.169 63.267 62.100 -0.002 0.000 1.119 456 T CB -0.524 68.338 68.868 -0.010 0.000 0.900 456 T HN 0.440 nan 8.240 nan 0.000 0.503 457 T N -1.449 113.106 114.554 0.001 0.000 3.105 457 T HA 0.303 4.653 4.350 -0.000 0.000 0.253 457 T C 0.309 175.012 174.700 0.004 0.000 1.047 457 T CA -0.596 61.504 62.100 -0.001 0.000 0.944 457 T CB -0.219 68.645 68.868 -0.007 0.000 1.016 457 T HN 0.156 nan 8.240 nan 0.000 0.544 458 K N 1.036 121.441 120.400 0.009 0.000 3.150 458 K HA -0.147 4.173 4.320 -0.000 0.000 0.267 458 K C 1.051 177.663 176.600 0.021 0.000 1.028 458 K CA 0.754 57.044 56.287 0.005 0.000 0.753 458 K CB -2.436 30.051 32.500 -0.023 0.000 1.288 458 K HN 1.227 nan 8.250 nan 0.000 0.473 459 G N -0.170 108.658 108.800 0.048 0.000 2.137 459 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.237 459 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.237 459 G C -0.048 174.902 174.900 0.084 0.000 1.002 459 G CA 0.159 45.307 45.100 0.080 0.000 0.702 459 G HN 0.242 nan 8.290 nan 0.000 0.515 460 R N -0.126 120.407 120.500 0.056 0.000 2.543 460 R HA 0.408 4.747 4.340 -0.000 0.000 0.277 460 R C 0.946 177.286 176.300 0.067 0.000 1.074 460 R CA -0.674 55.455 56.100 0.048 0.000 1.076 460 R CB 0.677 30.986 30.300 0.015 0.000 0.993 460 R HN 0.179 nan 8.270 nan 0.000 0.459 461 V N 6.136 126.100 119.914 0.083 0.000 2.617 461 V HA -0.012 4.108 4.120 -0.000 0.000 0.304 461 V C -1.594 174.463 176.094 -0.062 0.000 1.040 461 V CA -0.575 61.776 62.300 0.085 0.000 1.149 461 V CB 0.289 32.182 31.823 0.117 0.000 0.914 461 V HN 0.634 nan 8.190 nan 0.000 0.487 462 P HA 0.182 nan 4.420 nan 0.000 0.273 462 P C -0.648 176.518 177.300 -0.223 0.000 1.250 462 P CA -0.274 62.596 63.100 -0.382 0.000 0.793 462 P CB 0.070 31.353 31.700 -0.695 0.000 1.011 463 Y N -2.841 117.369 120.300 -0.149 0.000 3.027 463 Y HA -0.158 4.391 4.550 -0.000 0.000 0.195 463 Y C -1.597 174.265 175.900 -0.064 0.000 1.381 463 Y CA -0.345 57.706 58.100 -0.081 0.000 1.015 463 Y CB -2.737 35.662 38.460 -0.103 0.000 1.329 463 Y HN 0.352 nan 8.280 nan 0.000 0.462 464 P HA 0.132 nan 4.420 nan 0.000 0.262 464 P C 1.292 178.608 177.300 0.027 0.000 1.182 464 P CA 1.885 64.998 63.100 0.022 0.000 0.761 464 P CB 1.155 32.858 31.700 0.005 0.000 0.795 465 G N 2.616 111.427 108.800 0.019 0.000 2.454 465 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.225 465 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.225 465 G C 0.234 175.131 174.900 -0.006 0.000 1.138 465 G CA 0.138 45.240 45.100 0.004 0.000 0.667 465 G HN 0.499 nan 8.290 nan 0.000 0.512 466 M N 1.178 120.776 119.600 -0.004 0.000 2.243 466 M HA 0.533 5.013 4.480 -0.000 0.000 0.341 466 M C 0.522 176.804 176.300 -0.030 0.000 1.130 466 M CA -0.097 55.180 55.300 -0.038 0.000 1.162 466 M CB 1.549 34.106 32.600 -0.072 0.000 1.497 466 M HN 0.024 nan 8.290 nan 0.000 0.456 467 V N 2.418 122.300 119.914 -0.052 0.000 2.713 467 V HA 0.150 4.270 4.120 -0.000 0.000 0.307 467 V C 1.008 177.062 176.094 -0.067 0.000 1.052 467 V CA -0.607 61.670 62.300 -0.038 0.000 0.967 467 V CB 1.729 33.532 31.823 -0.032 0.000 1.019 467 V HN 0.847 nan 8.190 nan 0.000 0.459 468 N N 1.877 120.552 118.700 -0.043 0.000 2.073 468 N HA -0.241 4.499 4.740 -0.000 0.000 0.199 468 N C 1.753 177.204 175.510 -0.098 0.000 1.023 468 N CA 2.008 55.023 53.050 -0.059 0.000 0.880 468 N CB -0.427 38.051 38.487 -0.015 0.000 1.052 468 N HN 0.561 nan 8.380 nan 0.000 0.449 469 R N 1.007 121.459 120.500 -0.079 0.000 2.092 469 R HA 0.045 4.385 4.340 -0.000 0.000 0.231 469 R C 2.001 178.235 176.300 -0.109 0.000 1.119 469 R CA 1.108 57.156 56.100 -0.086 0.000 0.970 469 R CB -0.163 30.100 30.300 -0.062 0.000 0.864 469 R HN 0.367 nan 8.270 nan 0.000 0.440 470 E N -0.807 119.323 120.200 -0.116 0.000 2.110 470 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 470 E C 1.691 178.167 176.600 -0.208 0.000 0.988 470 E CA 1.442 57.756 56.400 -0.144 0.000 0.804 470 E CB 0.164 29.784 29.700 -0.133 0.000 0.745 470 E HN 0.148 nan 8.360 nan 0.000 0.458 471 V N 1.054 120.816 119.914 -0.253 0.000 2.307 471 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 471 V C 2.371 178.272 176.094 -0.322 0.000 1.045 471 V CA 1.335 63.385 62.300 -0.416 0.000 1.024 471 V CB -0.408 31.075 31.823 -0.568 0.000 0.651 471 V HN 0.308 nan 8.190 nan 0.000 0.449 472 L N -0.008 121.078 121.223 -0.229 0.000 1.990 472 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 472 L C 2.459 179.242 176.870 -0.145 0.000 1.072 472 L CA 1.957 56.687 54.840 -0.183 0.000 0.755 472 L CB -0.707 41.260 42.059 -0.153 0.000 0.889 472 L HN 0.372 nan 8.230 nan 0.000 0.432 473 D N -0.823 119.501 120.400 -0.127 0.000 2.117 473 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 473 D C 2.344 178.597 176.300 -0.078 0.000 0.987 473 D CA 1.044 54.988 54.000 -0.093 0.000 0.829 473 D CB -0.204 40.543 40.800 -0.088 0.000 0.961 473 D HN 0.370 nan 8.370 nan 0.000 0.460 474 Q N 0.222 119.958 119.800 -0.106 0.000 2.123 474 Q HA -0.030 4.310 4.340 -0.000 0.000 0.199 474 Q C 2.483 178.517 176.000 0.056 0.000 0.966 474 Q CA 0.577 56.342 55.803 -0.063 0.000 0.845 474 Q CB -0.117 28.494 28.738 -0.212 0.000 0.907 474 Q HN 0.227 nan 8.270 nan 0.000 0.439 475 V N 1.551 121.471 119.914 0.010 0.000 2.358 475 V HA -0.185 3.934 4.120 -0.000 0.000 0.246 475 V C 2.250 178.383 176.094 0.065 0.000 1.047 475 V CA 1.444 63.792 62.300 0.079 0.000 1.035 475 V CB -0.376 31.462 31.823 0.025 0.000 0.658 475 V HN 0.236 nan 8.190 nan 0.000 0.452 476 E N 0.554 120.751 120.200 -0.005 0.000 2.085 476 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 476 E C 2.295 178.910 176.600 0.025 0.000 0.994 476 E CA 1.081 57.477 56.400 -0.005 0.000 0.801 476 E CB -0.289 29.386 29.700 -0.041 0.000 0.743 476 E HN 0.534 nan 8.360 nan 0.000 0.453 477 R N -0.598 119.919 120.500 0.028 0.000 2.339 477 R HA 0.006 4.346 4.340 -0.000 0.000 0.199 477 R C 1.179 177.524 176.300 0.076 0.000 1.018 477 R CA 0.633 56.759 56.100 0.043 0.000 1.036 477 R CB 0.105 30.422 30.300 0.029 0.000 0.899 477 R HN 0.279 nan 8.270 nan 0.000 0.473 478 G N 0.233 109.092 108.800 0.098 0.000 2.179 478 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.220 478 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.220 478 G C -0.089 174.881 174.900 0.118 0.000 0.990 478 G CA -0.165 44.998 45.100 0.104 0.000 0.646 478 G HN 0.435 nan 8.290 nan 0.000 0.517 479 Y N 2.640 122.959 120.300 0.032 0.000 2.511 479 Y HA 0.576 5.126 4.550 0.000 0.000 0.332 479 Y C 0.466 176.388 175.900 0.036 0.000 1.177 479 Y CA -0.058 58.061 58.100 0.032 0.000 1.422 479 Y CB 0.528 38.995 38.460 0.012 0.000 1.271 479 Y HN 0.184 nan 8.280 nan 0.000 0.550 480 R N 6.439 126.464 120.500 -0.791 0.000 2.604 480 R HA 0.276 4.616 4.340 -0.000 0.000 0.281 480 R C -0.817 174.971 176.300 -0.853 0.000 1.020 480 R CA -1.154 54.565 56.100 -0.634 0.000 0.899 480 R CB 1.675 31.853 30.300 -0.202 0.000 1.205 480 R HN 0.913 nan 8.270 nan 0.000 0.450 481 M N 4.511 123.721 119.600 -0.650 0.000 2.209 481 M HA -0.056 4.424 4.480 -0.000 0.000 0.361 481 M C -1.569 174.709 176.300 -0.036 0.000 1.211 481 M CA 0.140 55.236 55.300 -0.340 0.000 0.899 481 M CB 0.096 32.457 32.600 -0.398 0.000 1.817 481 M HN 0.239 nan 8.290 nan 0.000 0.476 482 P HA 0.091 nan 4.420 nan 0.000 0.289 482 P C -0.819 176.234 177.300 -0.411 0.000 1.299 482 P CA -0.736 62.261 63.100 -0.172 0.000 0.766 482 P CB 0.477 32.111 31.700 -0.110 0.000 1.226 483 C N 1.496 120.373 119.300 -0.706 0.000 2.627 483 C HA 0.271 4.731 4.460 -0.000 0.000 0.404 483 C C -1.994 172.860 174.990 -0.225 0.000 1.340 483 C CA -1.210 57.421 59.018 -0.644 0.000 1.758 483 C CB -1.599 25.847 27.740 -0.490 0.000 2.501 483 C HN 0.370 nan 8.230 nan 0.000 0.588 484 P HA 0.159 nan 4.420 nan 0.000 0.265 484 P C -2.406 174.871 177.300 -0.037 0.000 1.187 484 P CA -0.501 62.569 63.100 -0.050 0.000 0.766 484 P CB -0.116 31.574 31.700 -0.016 0.000 0.820 485 P HA -0.043 nan 4.420 nan 0.000 0.265 485 P C 0.188 177.494 177.300 0.010 0.000 1.193 485 P CA 0.522 63.615 63.100 -0.012 0.000 0.765 485 P CB 0.165 31.860 31.700 -0.009 0.000 0.823 486 E N -2.156 118.057 120.200 0.022 0.000 3.799 486 E HA -0.257 4.092 4.350 -0.000 0.000 0.320 486 E C 0.127 176.777 176.600 0.084 0.000 0.760 486 E CA 0.534 56.967 56.400 0.054 0.000 1.153 486 E CB -1.788 27.949 29.700 0.062 0.000 1.589 486 E HN 0.547 nan 8.360 nan 0.000 0.448 487 C N 1.676 121.010 119.300 0.057 0.000 2.514 487 C HA 0.365 4.824 4.460 -0.000 0.000 0.392 487 C C -2.012 173.035 174.990 0.095 0.000 1.294 487 C CA -1.739 57.322 59.018 0.073 0.000 1.957 487 C CB -0.112 27.650 27.740 0.037 0.000 2.541 487 C HN 0.027 nan 8.230 nan 0.000 0.569 488 P HA 0.114 nan 4.420 nan 0.000 0.269 488 P C 0.487 177.873 177.300 0.143 0.000 1.209 488 P CA 0.332 63.531 63.100 0.164 0.000 0.776 488 P CB 0.423 32.272 31.700 0.249 0.000 0.876 489 E N 0.889 121.159 120.200 0.117 0.000 2.153 489 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 489 E C 1.747 178.433 176.600 0.144 0.000 0.988 489 E CA 1.646 58.117 56.400 0.118 0.000 0.811 489 E CB -0.149 29.600 29.700 0.082 0.000 0.746 489 E HN 0.554 nan 8.360 nan 0.000 0.466 490 S N 0.861 116.657 115.700 0.159 0.000 2.402 490 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 490 S C 2.018 176.784 174.600 0.278 0.000 1.021 490 S CA 0.508 58.834 58.200 0.209 0.000 0.974 490 S CB -0.154 63.182 63.200 0.227 0.000 0.800 490 S HN 0.135 nan 8.310 nan 0.000 0.484 491 L N 1.777 123.157 121.223 0.262 0.000 2.109 491 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 491 L C 2.562 179.416 176.870 -0.027 0.000 1.086 491 L CA 1.917 56.815 54.840 0.097 0.000 0.760 491 L CB -1.014 41.013 42.059 -0.054 0.000 0.910 491 L HN 0.527 nan 8.230 nan 0.000 0.437 492 H N -0.960 118.065 119.070 -0.074 0.000 2.421 492 H HA -0.199 4.356 4.556 -0.001 0.000 0.298 492 H C 1.730 176.944 175.328 -0.190 0.000 1.087 492 H CA 1.777 57.742 56.048 -0.138 0.000 1.330 492 H CB 0.179 29.902 29.762 -0.064 0.000 1.388 492 H HN 0.599 nan 8.280 nan 0.000 0.526 493 D N 0.242 120.540 120.400 -0.170 0.000 2.144 493 D HA -0.168 4.471 4.640 -0.000 0.000 0.199 493 D C 2.400 178.477 176.300 -0.371 0.000 0.984 493 D CA 0.903 54.756 54.000 -0.246 0.000 0.834 493 D CB -0.298 40.444 40.800 -0.096 0.000 0.955 493 D HN 0.322 nan 8.370 nan 0.000 0.465 494 L N -0.194 120.810 121.223 -0.366 0.000 2.131 494 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 494 L C 2.241 178.762 176.870 -0.581 0.000 1.092 494 L CA 1.433 55.989 54.840 -0.473 0.000 0.759 494 L CB -0.351 41.424 42.059 -0.472 0.000 0.903 494 L HN 0.209 nan 8.230 nan 0.000 0.435 495 M N -2.416 116.728 119.600 -0.760 0.000 2.098 495 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 495 M C 2.415 177.694 176.300 -1.702 0.000 1.072 495 M CA 1.698 56.207 55.300 -1.319 0.000 1.133 495 M CB -0.760 31.032 32.600 -1.346 0.000 1.344 495 M HN 0.310 nan 8.290 nan 0.000 0.414 496 C N 0.763 119.376 119.300 -1.144 0.000 2.403 496 C HA -0.197 4.262 4.460 -0.000 0.000 0.277 496 C C 2.697 177.425 174.990 -0.436 0.000 1.248 496 C CA 1.118 59.772 59.018 -0.606 0.000 1.762 496 C CB -1.292 26.186 27.740 -0.436 0.000 2.014 496 C HN 0.573 nan 8.230 nan 0.000 0.486 497 Q N -1.183 118.348 119.800 -0.448 0.000 2.224 497 Q HA -0.166 4.173 4.340 -0.000 0.000 0.203 497 Q C 2.257 178.057 176.000 -0.333 0.000 0.970 497 Q CA 1.530 57.133 55.803 -0.332 0.000 0.865 497 Q CB -0.280 28.263 28.738 -0.324 0.000 0.922 497 Q HN 0.726 nan 8.270 nan 0.000 0.445 498 C N -0.520 118.477 119.300 -0.505 0.000 2.446 498 C HA -0.072 4.388 4.460 -0.000 0.000 0.279 498 C C 0.997 175.765 174.990 -0.370 0.000 1.366 498 C CA -0.016 58.729 59.018 -0.456 0.000 1.763 498 C CB -0.572 26.803 27.740 -0.609 0.000 1.929 498 C HN 0.612 nan 8.230 nan 0.000 0.509 499 W N 1.638 122.639 121.300 -0.497 0.000 2.817 499 W HA 0.384 5.045 4.660 0.002 0.000 0.433 499 W C 0.504 176.870 176.519 -0.253 0.000 0.838 499 W CA -1.020 55.839 57.345 -0.810 0.000 2.356 499 W CB -1.137 27.721 29.460 -1.003 0.000 1.216 499 W HN 0.280 nan 8.180 nan 0.000 0.793 500 R N 1.039 121.597 120.500 0.097 0.000 2.543 500 R HA 0.075 4.415 4.340 -0.000 0.000 0.277 500 R C 1.707 178.161 176.300 0.257 0.000 1.074 500 R CA -0.067 56.108 56.100 0.124 0.000 1.076 500 R CB 1.363 31.682 30.300 0.031 0.000 0.993 500 R HN 0.001 nan 8.270 nan 0.000 0.459 501 K N 1.286 121.810 120.400 0.206 0.000 2.044 501 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 501 K C -0.036 176.641 176.600 0.128 0.000 1.049 501 K CA 1.367 57.766 56.287 0.187 0.000 0.927 501 K CB 0.104 32.674 32.500 0.118 0.000 0.713 501 K HN 0.533 nan 8.250 nan 0.000 0.443 502 D N 0.415 120.866 120.400 0.085 0.000 2.339 502 D HA 0.029 4.669 4.640 -0.000 0.000 0.256 502 D C -1.851 174.484 176.300 0.059 0.000 1.214 502 D CA -1.613 52.419 54.000 0.052 0.000 0.877 502 D CB 1.569 42.383 40.800 0.022 0.000 1.111 502 D HN 0.081 nan 8.370 nan 0.000 0.478 503 P HA -0.112 nan 4.420 nan 0.000 0.221 503 P C 1.144 178.454 177.300 0.017 0.000 1.150 503 P CA 0.630 63.765 63.100 0.057 0.000 0.800 503 P CB 0.291 32.016 31.700 0.042 0.000 0.787 504 E N 0.520 120.721 120.200 0.002 0.000 2.274 504 E HA -0.173 4.176 4.350 -0.000 0.000 0.194 504 E C 1.080 177.655 176.600 -0.042 0.000 0.996 504 E CA 1.047 57.435 56.400 -0.019 0.000 0.840 504 E CB -0.252 29.439 29.700 -0.015 0.000 0.772 504 E HN 0.158 nan 8.360 nan 0.000 0.491 505 E N 0.730 120.907 120.200 -0.039 0.000 2.385 505 E HA 0.069 4.418 4.350 -0.000 0.000 0.194 505 E C 0.353 176.888 176.600 -0.107 0.000 1.013 505 E CA 0.063 56.422 56.400 -0.068 0.000 0.866 505 E CB -0.062 29.608 29.700 -0.050 0.000 0.832 505 E HN 0.110 nan 8.360 nan 0.000 0.500 506 R N 2.179 122.628 120.500 -0.085 0.000 2.585 506 R HA 0.024 4.363 4.340 -0.000 0.000 0.275 506 R C -2.101 174.079 176.300 -0.199 0.000 1.018 506 R CA -0.735 55.287 56.100 -0.129 0.000 1.072 506 R CB -0.031 30.229 30.300 -0.067 0.000 0.953 506 R HN 0.002 nan 8.270 nan 0.000 0.419 507 P HA -0.015 nan 4.420 nan 0.000 0.270 507 P C -0.428 176.714 177.300 -0.262 0.000 1.223 507 P CA -0.299 62.603 63.100 -0.329 0.000 0.785 507 P CB 0.484 31.976 31.700 -0.346 0.000 0.923 508 T N -1.718 112.735 114.554 -0.168 0.000 2.726 508 T HA 0.141 4.491 4.350 -0.000 0.000 0.294 508 T C 0.948 175.546 174.700 -0.170 0.000 1.013 508 T CA 0.021 62.046 62.100 -0.125 0.000 0.996 508 T CB -0.161 68.708 68.868 0.001 0.000 1.016 508 T HN 0.135 nan 8.240 nan 0.000 0.529 509 F N -0.203 119.711 119.950 -0.059 0.000 2.512 509 F HA 0.176 4.703 4.527 -0.001 0.000 0.296 509 F C 2.599 178.352 175.800 -0.078 0.000 1.110 509 F CA 0.655 58.567 58.000 -0.147 0.000 1.446 509 F CB -0.438 38.441 39.000 -0.202 0.000 1.092 509 F HN 0.821 nan 8.300 nan 0.000 0.554 510 E N -0.166 120.130 120.200 0.159 0.000 2.038 510 E HA -0.313 4.036 4.350 -0.000 0.000 0.195 510 E C 2.197 178.864 176.600 0.112 0.000 1.000 510 E CA 1.636 58.106 56.400 0.118 0.000 0.803 510 E CB -0.454 29.310 29.700 0.106 0.000 0.750 510 E HN 0.494 nan 8.360 nan 0.000 0.448 511 Y N 1.204 121.507 120.300 0.005 0.000 2.070 511 Y HA -0.248 4.301 4.550 -0.001 0.000 0.280 511 Y C 2.182 178.100 175.900 0.030 0.000 1.148 511 Y CA 2.080 60.182 58.100 0.003 0.000 1.125 511 Y CB -0.377 38.052 38.460 -0.051 0.000 0.975 511 Y HN 0.027 nan 8.280 nan 0.000 0.492 512 L N 0.306 121.574 121.223 0.075 0.000 2.042 512 L HA -0.307 4.032 4.340 -0.000 0.000 0.210 512 L C 2.728 179.628 176.870 0.050 0.000 1.076 512 L CA 2.021 56.875 54.840 0.023 0.000 0.749 512 L CB -0.909 41.122 42.059 -0.047 0.000 0.893 512 L HN 0.348 nan 8.230 nan 0.000 0.432 513 Q N 0.036 119.856 119.800 0.033 0.000 2.077 513 Q HA -0.280 4.059 4.340 -0.000 0.000 0.206 513 Q C 2.270 178.290 176.000 0.032 0.000 0.989 513 Q CA 2.118 57.950 55.803 0.049 0.000 0.853 513 Q CB -0.103 28.666 28.738 0.051 0.000 0.907 513 Q HN 0.562 nan 8.270 nan 0.000 0.418 514 A N -0.020 122.791 122.820 -0.015 0.000 1.897 514 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 514 A C 1.824 179.371 177.584 -0.062 0.000 1.181 514 A CA 1.014 53.026 52.037 -0.041 0.000 0.620 514 A CB -0.904 18.055 19.000 -0.068 0.000 0.821 514 A HN 0.601 nan 8.150 nan 0.000 0.443 515 F N 0.683 120.460 119.950 -0.289 0.000 2.095 515 F HA -0.185 4.342 4.527 0.000 0.000 0.298 515 F C 1.846 177.610 175.800 -0.061 0.000 1.104 515 F CA 2.032 59.883 58.000 -0.248 0.000 1.232 515 F CB -0.159 38.608 39.000 -0.390 0.000 0.987 515 F HN 0.145 nan 8.300 nan 0.000 0.475 516 L N -0.222 121.049 121.223 0.080 0.000 2.131 516 L HA -0.102 4.237 4.340 -0.000 0.000 0.206 516 L C 2.316 179.193 176.870 0.012 0.000 1.087 516 L CA 1.123 55.972 54.840 0.015 0.000 0.767 516 L CB -0.813 41.310 42.059 0.107 0.000 0.917 516 L HN 0.098 nan 8.230 nan 0.000 0.441 517 E N 0.358 120.574 120.200 0.027 0.000 2.097 517 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 517 E C 0.982 177.595 176.600 0.022 0.000 1.000 517 E CA 1.561 57.983 56.400 0.036 0.000 0.804 517 E CB -0.026 29.692 29.700 0.030 0.000 0.740 517 E HN 0.424 nan 8.360 nan 0.000 0.454 518 D N -1.143 119.229 120.400 -0.046 0.000 2.349 518 D HA -0.017 4.623 4.640 -0.000 0.000 0.214 518 D C 0.976 177.181 176.300 -0.157 0.000 1.063 518 D CA -0.042 53.910 54.000 -0.080 0.000 0.847 518 D CB -0.023 40.711 40.800 -0.110 0.000 0.933 518 D HN 0.159 nan 8.370 nan 0.000 0.513 519 Y N 0.373 120.451 120.300 -0.370 0.000 2.102 519 Y HA -0.286 4.267 4.550 0.005 0.000 0.280 519 Y C 1.361 176.934 175.900 -0.546 0.000 1.178 519 Y CA 1.707 59.425 58.100 -0.635 0.000 1.146 519 Y CB -0.309 37.684 38.460 -0.777 0.000 0.968 519 Y HN -0.059 nan 8.280 nan 0.000 0.504 520 F N -1.330 118.541 119.950 -0.133 0.000 2.780 520 F HA -0.024 4.501 4.527 -0.003 0.000 0.299 520 F C 2.083 177.798 175.800 -0.141 0.000 1.146 520 F CA 1.185 59.090 58.000 -0.157 0.000 1.428 520 F CB -0.286 38.688 39.000 -0.043 0.000 1.115 520 F HN -0.043 nan 8.300 nan 0.000 0.583 521 T N -2.132 112.398 114.554 -0.040 0.000 3.044 521 T HA -0.029 4.321 4.350 -0.000 0.000 0.237 521 T C 2.066 176.695 174.700 -0.117 0.000 1.001 521 T CA 1.098 63.169 62.100 -0.049 0.000 1.160 521 T CB -0.142 68.712 68.868 -0.025 0.000 0.889 521 T HN 0.014 nan 8.240 nan 0.000 0.442 522 S N 0.898 116.492 115.700 -0.177 0.000 2.446 522 S HA 0.046 4.516 4.470 -0.000 0.000 0.225 522 S C 1.874 176.335 174.600 -0.231 0.000 1.016 522 S CA 0.806 58.903 58.200 -0.172 0.000 0.943 522 S CB -0.035 63.066 63.200 -0.164 0.000 0.786 522 S HN 0.461 nan 8.310 nan 0.000 0.508 523 T N 0.316 114.627 114.554 -0.406 0.000 3.174 523 T HA 0.194 4.544 4.350 -0.000 0.000 0.252 523 T C 0.248 174.622 174.700 -0.542 0.000 0.984 523 T CA 0.090 61.887 62.100 -0.504 0.000 1.113 523 T CB 0.243 68.624 68.868 -0.810 0.000 1.088 523 T HN 0.010 nan 8.240 nan 0.000 0.442 524 E N 2.068 121.806 120.200 -0.771 0.000 3.588 524 E HA 0.228 4.578 4.350 -0.000 0.000 0.213 524 E C -2.088 174.424 176.600 -0.147 0.000 1.168 524 E CA -1.758 54.362 56.400 -0.468 0.000 1.254 524 E CB 1.155 30.485 29.700 -0.618 0.000 1.302 524 E HN 0.335 nan 8.360 nan 0.000 0.429 525 P HA -0.043 nan 4.420 nan 0.000 0.237 525 P C 0.746 178.081 177.300 0.059 0.000 1.178 525 P CA 0.647 63.750 63.100 0.004 0.000 0.766 525 P CB 0.670 32.353 31.700 -0.028 0.000 0.876 526 Q N -1.790 118.045 119.800 0.058 0.000 2.194 526 Q HA 0.130 4.470 4.340 -0.000 0.000 0.214 526 Q C -0.068 175.977 176.000 0.075 0.000 0.838 526 Q CA -0.726 55.108 55.803 0.051 0.000 0.972 526 Q CB -0.736 28.011 28.738 0.015 0.000 1.131 526 Q HN 0.199 nan 8.270 nan 0.000 0.498 527 Y N 1.592 121.933 120.300 0.068 0.000 2.916 527 Y HA 0.006 4.554 4.550 -0.003 0.000 0.344 527 Y C -0.415 175.541 175.900 0.093 0.000 1.282 527 Y CA 0.448 58.625 58.100 0.128 0.000 1.604 527 Y CB 0.283 38.934 38.460 0.318 0.000 1.207 527 Y HN -0.041 nan 8.280 nan 0.000 0.561 528 Q N 8.691 128.037 119.800 -0.757 0.000 2.340 528 Q HA 0.469 4.809 4.340 -0.000 0.000 0.268 528 Q C -2.584 172.885 176.000 -0.884 0.000 1.031 528 Q CA -2.531 52.872 55.803 -0.667 0.000 0.804 528 Q CB 1.533 30.108 28.738 -0.271 0.000 1.286 528 Q HN 0.512 nan 8.270 nan 0.000 0.448 529 P HA 0.151 nan 4.420 nan 0.000 0.266 529 P C -0.384 176.845 177.300 -0.118 0.000 1.195 529 P CA 0.120 63.071 63.100 -0.249 0.000 0.768 529 P CB 0.854 32.529 31.700 -0.042 0.000 0.838 530 G N 1.163 109.959 108.800 -0.006 0.000 3.075 530 G HA2 0.178 4.138 3.960 -0.000 0.000 0.253 530 G HA3 0.178 4.138 3.960 -0.000 0.000 0.253 530 G C 0.614 175.526 174.900 0.021 0.000 1.353 530 G CA -0.421 44.681 45.100 0.004 0.000 1.051 530 G HN 0.425 nan 8.290 nan 0.000 0.553 531 E N -0.484 119.724 120.200 0.014 0.000 2.049 531 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 531 E C 1.767 178.375 176.600 0.013 0.000 1.007 531 E CA 1.883 58.288 56.400 0.009 0.000 0.809 531 E CB 0.058 29.759 29.700 0.001 0.000 0.749 531 E HN 0.491 nan 8.360 nan 0.000 0.450 532 N N -1.485 117.231 118.700 0.026 0.000 2.382 532 N HA 0.197 4.937 4.740 -0.000 0.000 0.200 532 N C 0.028 175.572 175.510 0.057 0.000 1.122 532 N CA -0.080 52.984 53.050 0.024 0.000 0.870 532 N CB 1.062 39.553 38.487 0.007 0.000 1.176 532 N HN -0.095 nan 8.380 nan 0.000 0.474 533 L N 0.000 121.283 121.223 0.100 0.000 2.949 533 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 533 L CA 0.000 54.938 54.840 0.163 0.000 0.813 533 L CB 0.000 42.152 42.059 0.155 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502