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 2hwp_1_B DATA FIRST_RESID 258 DATA SEQUENCE DAWEIPRESL RLEVKLGQXX XGEVWMGTWN GTTRVAIKTL XXXXXXXXXX DATA SEQUENCE XXXXQVMKKL RHEKLVQLYA VVSEEPIYIV TEYMSKGCLL DFLKGEMGKY DATA SEQUENCE LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVAXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXFPIK 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 0.000 176.370 176.300 0.116 0.000 2.045 258 D CA 0.000 54.105 54.000 0.174 0.000 0.868 258 D CB 0.000 41.005 40.800 0.342 0.000 0.688 259 A N -0.527 122.301 122.820 0.013 0.000 2.252 259 A HA 0.340 4.618 4.320 -0.069 0.000 0.207 259 A C 1.164 178.700 177.584 -0.080 0.000 1.194 259 A CA 0.688 52.686 52.037 -0.065 0.000 0.809 259 A CB -0.877 18.033 19.000 -0.151 0.000 0.814 259 A HN 0.746 nan 8.150 nan 0.000 0.482 260 W N -0.129 121.196 121.300 0.042 0.000 2.658 260 W HA 0.201 4.824 4.660 -0.062 0.000 0.263 260 W C 0.888 177.423 176.519 0.028 0.000 1.274 260 W CA 0.061 57.428 57.345 0.036 0.000 1.343 260 W CB 0.235 29.705 29.460 0.017 0.000 1.106 260 W HN 0.279 nan 8.180 nan 0.000 0.615 261 E N 1.719 122.059 120.200 0.234 0.000 2.376 261 E HA 0.209 4.517 4.350 -0.069 0.000 0.266 261 E C -0.077 176.603 176.600 0.133 0.000 1.009 261 E CA 0.022 56.513 56.400 0.152 0.000 0.902 261 E CB 0.214 29.981 29.700 0.113 0.000 0.972 261 E HN 0.176 nan 8.360 nan 0.000 0.439 262 I N 0.869 121.506 120.570 0.111 0.000 2.957 262 I HA 0.698 4.826 4.170 -0.069 0.000 0.310 262 I C -2.366 173.800 176.117 0.082 0.000 1.063 262 I CA -2.941 58.438 61.300 0.132 0.000 1.033 262 I CB 1.865 39.977 38.000 0.186 0.000 1.230 262 I HN 0.308 nan 8.210 nan 0.000 0.447 263 P HA 0.395 nan 4.420 nan 0.000 0.279 263 P C -0.187 177.115 177.300 0.003 0.000 1.239 263 P CA -0.527 62.597 63.100 0.040 0.000 0.789 263 P CB 0.917 32.641 31.700 0.040 0.000 0.933 264 R N 1.617 122.094 120.500 -0.038 0.000 2.152 264 R HA -0.132 4.166 4.340 -0.069 0.000 0.232 264 R C 1.681 177.911 176.300 -0.118 0.000 1.117 264 R CA 1.193 57.222 56.100 -0.119 0.000 0.981 264 R CB -0.112 30.122 30.300 -0.108 0.000 0.870 264 R HN 0.635 nan 8.270 nan 0.000 0.451 265 E N 0.494 120.661 120.200 -0.054 0.000 2.435 265 E HA -0.064 4.244 4.350 -0.069 0.000 0.195 265 E C 1.130 177.720 176.600 -0.017 0.000 1.029 265 E CA 1.069 57.443 56.400 -0.044 0.000 0.865 265 E CB 0.162 29.845 29.700 -0.027 0.000 0.833 265 E HN 0.252 nan 8.360 nan 0.000 0.510 266 S N 0.423 116.138 115.700 0.024 0.000 2.562 266 S HA 0.142 4.571 4.470 -0.069 0.000 0.221 266 S C 1.017 175.703 174.600 0.144 0.000 0.975 266 S CA -0.286 57.971 58.200 0.096 0.000 0.918 266 S CB -0.219 63.094 63.200 0.188 0.000 0.772 266 S HN 0.132 nan 8.310 nan 0.000 0.531 267 L N 1.928 123.170 121.223 0.032 0.000 2.295 267 L HA 0.717 5.015 4.340 -0.069 0.000 0.285 267 L C 0.435 177.262 176.870 -0.071 0.000 1.035 267 L CA -0.603 54.226 54.840 -0.017 0.000 0.806 267 L CB 1.561 43.515 42.059 -0.175 0.000 1.214 267 L HN 0.311 nan 8.230 nan 0.000 0.426 268 R N 3.644 124.123 120.500 -0.034 0.000 2.476 268 R HA 0.608 4.907 4.340 -0.069 0.000 0.305 268 R C -1.273 174.995 176.300 -0.053 0.000 0.965 268 R CA -0.654 55.412 56.100 -0.056 0.000 0.867 268 R CB 1.036 31.326 30.300 -0.016 0.000 1.176 268 R HN 0.474 nan 8.270 nan 0.000 0.447 269 L N 3.237 124.377 121.223 -0.137 0.000 2.328 269 L HA 0.295 4.593 4.340 -0.069 0.000 0.280 269 L C 1.095 178.029 176.870 0.106 0.000 1.111 269 L CA 0.031 54.789 54.840 -0.136 0.000 0.909 269 L CB 0.867 42.486 42.059 -0.733 0.000 1.277 269 L HN 0.904 nan 8.230 nan 0.000 0.433 270 E N 1.329 121.664 120.200 0.224 0.000 2.008 270 E HA 0.026 4.334 4.350 -0.069 0.000 0.191 270 E C -0.115 176.691 176.600 0.345 0.000 0.986 270 E CA 0.896 57.431 56.400 0.225 0.000 0.807 270 E CB 0.334 30.101 29.700 0.112 0.000 0.766 270 E HN 0.305 nan 8.360 nan 0.000 0.450 271 V N 1.196 121.295 119.914 0.307 0.000 2.540 271 V HA 0.228 4.306 4.120 -0.069 0.000 0.302 271 V C -0.387 175.625 176.094 -0.137 0.000 1.035 271 V CA -0.988 61.367 62.300 0.092 0.000 0.873 271 V CB 1.723 33.562 31.823 0.027 0.000 0.992 271 V HN 0.046 nan 8.190 nan 0.000 0.428 272 K N 2.864 122.825 120.400 -0.732 0.000 2.205 272 K HA 0.549 4.828 4.320 -0.069 0.000 0.279 272 K C -0.007 176.267 176.600 -0.544 0.000 1.027 272 K CA -0.396 55.121 56.287 -1.284 0.000 0.932 272 K CB 1.059 32.623 32.500 -1.560 0.000 1.032 272 K HN 0.642 nan 8.250 nan 0.000 0.466 273 L N 1.918 122.897 121.223 -0.406 0.000 2.547 273 L HA 0.363 4.661 4.340 -0.069 0.000 0.218 273 L C 0.938 177.720 176.870 -0.147 0.000 1.048 273 L CA -0.034 54.700 54.840 -0.176 0.000 0.859 273 L CB 0.884 42.912 42.059 -0.052 0.000 1.128 273 L HN 0.799 nan 8.230 nan 0.000 0.483 274 G N -1.173 107.530 108.800 -0.163 0.000 2.660 274 G HA2 0.668 4.586 3.960 -0.069 0.000 0.290 274 G HA3 0.668 4.586 3.960 -0.069 0.000 0.290 274 G C -1.707 173.142 174.900 -0.084 0.000 1.432 274 G CA 0.525 45.566 45.100 -0.098 0.000 0.807 274 G HN 0.084 nan 8.290 nan 0.000 0.485 280 E N -1.212 119.036 120.200 0.080 0.000 2.392 280 E HA 0.586 4.894 4.350 -0.069 0.000 0.259 280 E C -0.457 176.251 176.600 0.181 0.000 1.108 280 E CA -0.088 56.400 56.400 0.147 0.000 0.916 280 E CB 1.353 31.260 29.700 0.345 0.000 0.989 280 E HN 1.370 nan 8.360 nan 0.000 0.432 281 V N 1.439 121.427 119.914 0.124 0.000 2.525 281 V HA 0.566 4.644 4.120 -0.069 0.000 0.299 281 V C -1.340 174.819 176.094 0.109 0.000 1.034 281 V CA -0.865 61.529 62.300 0.157 0.000 0.863 281 V CB 1.022 32.879 31.823 0.057 0.000 0.999 281 V HN 0.868 nan 8.190 nan 0.000 0.423 282 W N 3.454 124.786 121.300 0.054 0.000 2.781 282 W HA 0.705 5.322 4.660 -0.072 0.000 0.345 282 W C 0.058 176.611 176.519 0.057 0.000 1.085 282 W CA -0.818 56.560 57.345 0.055 0.000 1.198 282 W CB 1.817 31.309 29.460 0.054 0.000 1.423 282 W HN 0.355 nan 8.180 nan 0.000 0.532 283 M N 2.436 122.182 119.600 0.244 0.000 2.216 283 M HA 0.656 5.094 4.480 -0.069 0.000 0.356 283 M C 0.112 176.461 176.300 0.081 0.000 1.205 283 M CA 0.431 55.759 55.300 0.048 0.000 1.122 283 M CB 0.579 33.106 32.600 -0.122 0.000 1.571 283 M HN 0.676 nan 8.290 nan 0.000 0.464 284 G N 2.455 111.245 108.800 -0.016 0.000 2.706 284 G HA2 0.583 4.501 3.960 -0.069 0.000 0.307 284 G HA3 0.583 4.501 3.960 -0.069 0.000 0.307 284 G C -1.696 173.214 174.900 0.017 0.000 1.307 284 G CA -0.426 44.692 45.100 0.030 0.000 0.790 284 G HN 0.580 nan 8.290 nan 0.000 0.503 285 T N -0.354 114.236 114.554 0.060 0.000 2.924 285 T HA 0.586 4.894 4.350 -0.069 0.000 0.291 285 T C -1.825 173.001 174.700 0.209 0.000 1.045 285 T CA -0.181 61.981 62.100 0.104 0.000 1.015 285 T CB 2.156 71.058 68.868 0.056 0.000 1.103 285 T HN 0.597 nan 8.240 nan 0.000 0.496 286 W N 2.613 123.920 121.300 0.011 0.000 2.839 286 W HA 0.437 5.057 4.660 -0.066 0.000 0.334 286 W C -0.354 176.163 176.519 -0.003 0.000 1.064 286 W CA -1.222 56.131 57.345 0.014 0.000 1.236 286 W CB 0.251 29.748 29.460 0.063 0.000 1.405 286 W HN 0.724 nan 8.180 nan 0.000 0.478 287 N N 3.473 122.084 118.700 -0.149 0.000 2.678 287 N HA -0.220 4.478 4.740 -0.069 0.000 0.249 287 N C 1.169 176.591 175.510 -0.146 0.000 1.119 287 N CA 2.461 55.354 53.050 -0.261 0.000 0.718 287 N CB -1.377 36.777 38.487 -0.554 0.000 1.060 287 N HN 1.433 nan 8.380 nan 0.000 0.552 288 G N -2.053 106.716 108.800 -0.051 0.000 2.257 288 G HA2 -0.411 3.508 3.960 -0.069 0.000 0.267 288 G HA3 -0.411 3.508 3.960 -0.069 0.000 0.267 288 G C 0.830 175.707 174.900 -0.039 0.000 0.984 288 G CA 1.758 46.838 45.100 -0.034 0.000 0.626 288 G HN 0.639 nan 8.290 nan 0.000 0.540 289 T N -0.674 113.838 114.554 -0.070 0.000 2.978 289 T HA 0.346 4.654 4.350 -0.069 0.000 0.248 289 T C 0.918 175.604 174.700 -0.024 0.000 1.018 289 T CA 1.704 63.768 62.100 -0.061 0.000 1.026 289 T CB 0.263 69.069 68.868 -0.104 0.000 1.032 289 T HN 0.331 nan 8.240 nan 0.000 0.485 290 T N 2.704 117.258 114.554 -0.000 0.000 2.749 290 T HA 0.486 4.794 4.350 -0.069 0.000 0.287 290 T C -0.249 174.560 174.700 0.181 0.000 0.970 290 T CA -0.544 61.616 62.100 0.099 0.000 0.980 290 T CB 1.772 70.724 68.868 0.138 0.000 0.924 290 T HN 0.200 nan 8.240 nan 0.000 0.456 291 R N 2.368 122.962 120.500 0.156 0.000 2.594 291 R HA 0.498 4.797 4.340 -0.069 0.000 0.272 291 R C -0.314 176.117 176.300 0.217 0.000 1.074 291 R CA -0.199 55.965 56.100 0.107 0.000 1.105 291 R CB 0.222 30.542 30.300 0.035 0.000 1.008 291 R HN 0.584 nan 8.270 nan 0.000 0.472 292 V N -0.494 119.482 119.914 0.104 0.000 3.242 292 V HA 0.828 4.906 4.120 -0.069 0.000 0.298 292 V C -1.400 174.769 176.094 0.125 0.000 1.352 292 V CA -0.940 61.471 62.300 0.186 0.000 1.052 292 V CB 1.745 33.709 31.823 0.236 0.000 1.101 292 V HN 0.900 nan 8.190 nan 0.000 0.446 293 A N 2.334 125.261 122.820 0.178 0.000 2.304 293 A HA 0.947 5.226 4.320 -0.069 0.000 0.323 293 A C -0.705 176.945 177.584 0.110 0.000 1.195 293 A CA -0.664 51.493 52.037 0.200 0.000 0.826 293 A CB 0.687 19.801 19.000 0.190 0.000 1.184 293 A HN 0.992 nan 8.150 nan 0.000 0.496 294 I N 1.681 122.346 120.570 0.158 0.000 2.466 294 I HA 0.585 4.714 4.170 -0.069 0.000 0.289 294 I C 0.402 176.631 176.117 0.186 0.000 1.026 294 I CA -0.395 60.993 61.300 0.147 0.000 1.078 294 I CB 2.052 40.144 38.000 0.152 0.000 1.249 294 I HN 0.703 nan 8.210 nan 0.000 0.429 295 K N 2.952 123.422 120.400 0.116 0.000 2.270 295 K HA 0.820 5.099 4.320 -0.069 0.000 0.255 295 K C -0.313 176.292 176.600 0.009 0.000 0.936 295 K CA -0.726 55.613 56.287 0.087 0.000 0.809 295 K CB 1.610 34.127 32.500 0.028 0.000 1.131 295 K HN 0.715 nan 8.250 nan 0.000 0.427 296 T N -2.369 112.172 114.554 -0.022 0.000 2.940 296 T HA 0.831 5.139 4.350 -0.069 0.000 0.288 296 T C 0.417 175.035 174.700 -0.137 0.000 1.033 296 T CA 0.004 61.983 62.100 -0.202 0.000 1.033 296 T CB 0.885 69.609 68.868 -0.239 0.000 1.079 296 T HN 1.440 nan 8.240 nan 0.000 0.496 313 V N -0.188 119.651 119.914 -0.125 0.000 2.515 313 V HA -0.065 4.014 4.120 -0.069 0.000 0.250 313 V C 2.441 178.425 176.094 -0.184 0.000 1.058 313 V CA 2.063 64.279 62.300 -0.140 0.000 1.064 313 V CB -1.077 30.644 31.823 -0.169 0.000 0.675 313 V HN 0.604 nan 8.190 nan 0.000 0.461 314 M N 0.813 120.288 119.600 -0.208 0.000 2.435 314 M HA -0.087 4.351 4.480 -0.069 0.000 0.262 314 M C 2.501 178.633 176.300 -0.280 0.000 1.065 314 M CA 2.205 57.371 55.300 -0.224 0.000 1.076 314 M CB -0.686 31.768 32.600 -0.244 0.000 1.403 314 M HN 0.612 nan 8.290 nan 0.000 0.454 315 K N 1.012 121.216 120.400 -0.327 0.000 2.228 315 K HA 0.012 4.291 4.320 -0.069 0.000 0.202 315 K C 2.145 178.782 176.600 0.062 0.000 1.051 315 K CA 1.654 57.752 56.287 -0.314 0.000 0.960 315 K CB -0.981 31.300 32.500 -0.366 0.000 0.743 315 K HN 0.522 nan 8.250 nan 0.000 0.458 316 K N 0.650 121.058 120.400 0.014 0.000 2.044 316 K HA 0.335 4.613 4.320 -0.069 0.000 0.204 316 K C 1.263 177.920 176.600 0.096 0.000 1.045 316 K CA 0.814 57.145 56.287 0.074 0.000 0.951 316 K CB -0.584 31.939 32.500 0.038 0.000 0.738 316 K HN 0.428 nan 8.250 nan 0.000 0.443 317 L N 2.025 123.267 121.223 0.032 0.000 2.418 317 L HA 0.474 4.772 4.340 -0.069 0.000 0.274 317 L C 0.613 177.571 176.870 0.148 0.000 1.135 317 L CA -0.560 54.370 54.840 0.150 0.000 0.870 317 L CB 0.808 42.905 42.059 0.064 0.000 1.154 317 L HN 0.563 nan 8.230 nan 0.000 0.462 318 R N 3.281 123.887 120.500 0.177 0.000 2.513 318 R HA 0.688 4.986 4.340 -0.069 0.000 0.301 318 R C -1.197 174.958 176.300 -0.242 0.000 0.968 318 R CA -0.693 55.421 56.100 0.024 0.000 0.872 318 R CB 1.506 31.864 30.300 0.097 0.000 1.177 318 R HN 0.825 nan 8.270 nan 0.000 0.444 319 H N 0.956 119.799 119.070 -0.379 0.000 3.140 319 H HA 0.303 4.818 4.556 -0.069 0.000 0.336 319 H C 0.714 175.897 175.328 -0.242 0.000 1.142 319 H CA 0.502 56.247 56.048 -0.504 0.000 1.308 319 H CB 1.830 30.984 29.762 -1.014 0.000 1.970 319 H HN 0.761 nan 8.280 nan 0.000 0.521 320 E N 3.283 123.093 120.200 -0.650 0.000 2.273 320 E HA -0.146 4.162 4.350 -0.069 0.000 0.198 320 E C 0.736 177.243 176.600 -0.156 0.000 1.002 320 E CA 1.484 57.681 56.400 -0.339 0.000 0.828 320 E CB -0.067 29.431 29.700 -0.337 0.000 0.747 320 E HN 0.440 nan 8.360 nan 0.000 0.491 321 K N -1.205 119.201 120.400 0.010 0.000 2.478 321 K HA 0.320 4.599 4.320 -0.069 0.000 0.205 321 K C -0.750 175.919 176.600 0.116 0.000 1.033 321 K CA -0.337 56.025 56.287 0.126 0.000 1.091 321 K CB 0.630 33.251 32.500 0.201 0.000 0.844 321 K HN 0.218 nan 8.250 nan 0.000 0.507 322 L N 1.461 122.735 121.223 0.085 0.000 2.333 322 L HA 0.221 4.520 4.340 -0.069 0.000 0.280 322 L C -0.107 176.755 176.870 -0.015 0.000 1.004 322 L CA -0.995 53.859 54.840 0.023 0.000 0.820 322 L CB 1.799 43.864 42.059 0.011 0.000 1.247 322 L HN -0.062 nan 8.230 nan 0.000 0.416 323 V N 2.111 122.005 119.914 -0.034 0.000 2.584 323 V HA 0.121 4.200 4.120 -0.069 0.000 0.303 323 V C 0.189 176.234 176.094 -0.081 0.000 1.035 323 V CA -0.376 61.882 62.300 -0.069 0.000 1.172 323 V CB 0.654 32.426 31.823 -0.086 0.000 0.896 323 V HN 0.895 nan 8.190 nan 0.000 0.486 324 Q N 4.363 124.110 119.800 -0.089 0.000 2.288 324 Q HA 0.465 4.763 4.340 -0.069 0.000 0.254 324 Q C -0.695 175.224 176.000 -0.136 0.000 0.932 324 Q CA -0.372 55.405 55.803 -0.043 0.000 0.902 324 Q CB 1.365 30.158 28.738 0.092 0.000 1.203 324 Q HN 1.002 nan 8.270 nan 0.000 0.415 325 L N 5.038 126.217 121.223 -0.073 0.000 2.367 325 L HA 0.145 4.444 4.340 -0.069 0.000 0.275 325 L C -0.444 176.550 176.870 0.208 0.000 1.129 325 L CA 0.542 55.305 54.840 -0.128 0.000 0.839 325 L CB 0.314 42.147 42.059 -0.377 0.000 1.133 325 L HN 0.740 nan 8.230 nan 0.000 0.453 326 Y N 4.086 124.378 120.300 -0.015 0.000 2.396 326 Y HA 0.616 5.129 4.550 -0.062 0.000 0.292 326 Y C 0.931 176.825 175.900 -0.010 0.000 1.128 326 Y CA 0.017 58.124 58.100 0.012 0.000 1.194 326 Y CB -0.201 38.130 38.460 -0.215 0.000 1.124 326 Y HN 0.690 nan 8.280 nan 0.000 0.543 327 A N -0.641 122.175 122.820 -0.007 0.000 2.566 327 A HA 0.662 4.940 4.320 -0.069 0.000 0.290 327 A C -1.578 175.970 177.584 -0.059 0.000 1.071 327 A CA -0.137 51.889 52.037 -0.019 0.000 0.658 327 A CB 0.829 19.607 19.000 -0.371 0.000 1.285 327 A HN 0.096 nan 8.150 nan 0.000 0.427 328 V N -2.242 117.681 119.914 0.015 0.000 3.007 328 V HA 0.907 4.985 4.120 -0.069 0.000 0.311 328 V C -0.988 175.129 176.094 0.040 0.000 1.120 328 V CA -0.833 61.468 62.300 0.002 0.000 0.980 328 V CB 1.632 33.448 31.823 -0.012 0.000 1.033 328 V HN 1.076 nan 8.190 nan 0.000 0.429 329 V N 2.979 122.933 119.914 0.067 0.000 2.325 329 V HA 0.399 4.478 4.120 -0.069 0.000 0.280 329 V C 0.854 176.995 176.094 0.078 0.000 1.016 329 V CA 0.504 62.860 62.300 0.094 0.000 0.818 329 V CB 1.151 33.074 31.823 0.166 0.000 1.019 329 V HN 1.136 nan 8.190 nan 0.000 0.434 330 S N 1.327 117.057 115.700 0.050 0.000 2.597 330 S HA 0.350 4.779 4.470 -0.069 0.000 0.224 330 S C 0.519 175.131 174.600 0.020 0.000 0.955 330 S CA 0.374 58.589 58.200 0.024 0.000 0.933 330 S CB 0.064 63.276 63.200 0.019 0.000 0.788 330 S HN 0.922 nan 8.310 nan 0.000 0.488 331 E N 0.916 121.136 120.200 0.033 0.000 2.171 331 E HA 0.639 4.948 4.350 -0.069 0.000 0.271 331 E C -0.245 176.368 176.600 0.022 0.000 0.916 331 E CA -0.497 55.917 56.400 0.024 0.000 0.774 331 E CB 0.076 29.793 29.700 0.029 0.000 1.128 331 E HN 0.679 nan 8.360 nan 0.000 0.403 332 E N 2.421 122.622 120.200 0.001 0.000 2.529 332 E HA 0.374 4.682 4.350 -0.069 0.000 0.259 332 E C -2.017 174.587 176.600 0.007 0.000 0.966 332 E CA -0.802 55.590 56.400 -0.014 0.000 0.937 332 E CB -0.818 28.870 29.700 -0.021 0.000 0.923 332 E HN 0.512 nan 8.360 nan 0.000 0.468 333 P HA 0.263 nan 4.420 nan 0.000 0.276 333 P C -0.385 176.851 177.300 -0.106 0.000 1.235 333 P CA -0.614 62.444 63.100 -0.070 0.000 0.772 333 P CB 0.532 32.188 31.700 -0.073 0.000 0.871 334 I N 3.489 123.945 120.570 -0.191 0.000 2.519 334 I HA 0.166 4.294 4.170 -0.069 0.000 0.287 334 I C -0.101 175.811 176.117 -0.341 0.000 1.047 334 I CA -0.131 61.078 61.300 -0.151 0.000 1.381 334 I CB -0.051 37.881 38.000 -0.114 0.000 1.417 334 I HN 0.391 nan 8.210 nan 0.000 0.540 335 Y N 5.452 125.722 120.300 -0.050 0.000 2.373 335 Y HA 0.506 5.014 4.550 -0.070 0.000 0.336 335 Y C -0.094 175.761 175.900 -0.075 0.000 0.979 335 Y CA -0.553 57.509 58.100 -0.063 0.000 1.080 335 Y CB 1.991 40.407 38.460 -0.074 0.000 1.190 335 Y HN 0.330 nan 8.280 nan 0.000 0.446 336 I N 4.166 124.764 120.570 0.046 0.000 2.378 336 I HA 0.458 4.586 4.170 -0.069 0.000 0.291 336 I C -0.925 175.173 176.117 -0.031 0.000 0.992 336 I CA -0.805 60.480 61.300 -0.025 0.000 1.154 336 I CB 1.338 39.302 38.000 -0.060 0.000 1.315 336 I HN 0.245 nan 8.210 nan 0.000 0.448 337 V N 5.303 125.162 119.914 -0.091 0.000 2.417 337 V HA 0.555 4.634 4.120 -0.069 0.000 0.291 337 V C 0.054 176.054 176.094 -0.157 0.000 1.024 337 V CA -0.277 61.945 62.300 -0.130 0.000 0.861 337 V CB 1.710 33.369 31.823 -0.273 0.000 0.985 337 V HN 0.759 nan 8.190 nan 0.000 0.436 338 T N 2.966 117.415 114.554 -0.176 0.000 2.887 338 T HA 0.409 4.717 4.350 -0.069 0.000 0.292 338 T C -0.540 173.832 174.700 -0.546 0.000 1.087 338 T CA -0.623 61.288 62.100 -0.315 0.000 1.009 338 T CB 1.759 70.517 68.868 -0.183 0.000 1.203 338 T HN 0.948 nan 8.240 nan 0.000 0.518 339 E N 1.133 120.848 120.200 -0.807 0.000 2.398 339 E HA 0.122 4.430 4.350 -0.069 0.000 0.263 339 E C -1.169 175.342 176.600 -0.149 0.000 1.046 339 E CA -0.486 55.503 56.400 -0.686 0.000 0.908 339 E CB 0.424 29.828 29.700 -0.493 0.000 0.963 339 E HN 0.510 nan 8.360 nan 0.000 0.431 340 Y N 3.790 124.033 120.300 -0.095 0.000 2.336 340 Y HA 0.205 4.717 4.550 -0.065 0.000 0.335 340 Y C -0.647 175.239 175.900 -0.022 0.000 1.046 340 Y CA -0.982 57.104 58.100 -0.024 0.000 1.198 340 Y CB 0.923 39.410 38.460 0.045 0.000 1.182 340 Y HN 0.486 nan 8.280 nan 0.000 0.502 341 M N 6.171 125.355 119.600 -0.695 0.000 2.036 341 M HA 0.157 4.595 4.480 -0.069 0.000 0.337 341 M C 1.018 176.851 176.300 -0.778 0.000 1.012 341 M CA -0.285 54.676 55.300 -0.565 0.000 0.962 341 M CB 0.910 33.325 32.600 -0.307 0.000 1.423 341 M HN 0.805 nan 8.290 nan 0.000 0.405 342 S N 1.460 116.774 115.700 -0.643 0.000 2.469 342 S HA -0.047 4.381 4.470 -0.069 0.000 0.238 342 S C 1.179 175.666 174.600 -0.189 0.000 0.998 342 S CA 0.816 58.757 58.200 -0.433 0.000 0.957 342 S CB 0.069 63.214 63.200 -0.092 0.000 0.764 342 S HN 0.514 nan 8.310 nan 0.000 0.514 343 K N 1.198 121.479 120.400 -0.199 0.000 2.358 343 K HA 0.372 4.651 4.320 -0.069 0.000 0.200 343 K C 1.300 177.872 176.600 -0.046 0.000 1.030 343 K CA 0.541 56.774 56.287 -0.089 0.000 1.097 343 K CB 0.045 32.393 32.500 -0.252 0.000 0.862 343 K HN 0.506 nan 8.250 nan 0.000 0.534 344 G N 1.419 110.153 108.800 -0.110 0.000 2.681 344 G HA2 -0.298 3.621 3.960 -0.069 0.000 0.220 344 G HA3 -0.298 3.621 3.960 -0.069 0.000 0.220 344 G C 0.241 175.109 174.900 -0.054 0.000 1.353 344 G CA -0.507 44.559 45.100 -0.056 0.000 0.872 344 G HN 0.368 nan 8.290 nan 0.000 0.557 345 C N -0.730 118.561 119.300 -0.015 0.000 2.657 345 C HA 0.636 5.054 4.460 -0.069 0.000 0.404 345 C C 2.204 177.215 174.990 0.036 0.000 1.291 345 C CA 0.157 59.170 59.018 -0.007 0.000 2.218 345 C CB 0.471 28.209 27.740 -0.004 0.000 2.687 345 C HN 1.668 nan 8.230 nan 0.000 0.634 346 L N 2.186 123.428 121.223 0.031 0.000 2.141 346 L HA 0.010 4.309 4.340 -0.069 0.000 0.209 346 L C 2.078 179.031 176.870 0.139 0.000 1.094 346 L CA 1.666 56.557 54.840 0.085 0.000 0.763 346 L CB -0.963 41.126 42.059 0.049 0.000 0.908 346 L HN 0.896 nan 8.230 nan 0.000 0.437 347 L N -0.362 120.916 121.223 0.091 0.000 2.042 347 L HA -0.197 4.101 4.340 -0.069 0.000 0.210 347 L C 1.943 178.868 176.870 0.092 0.000 1.076 347 L CA 2.003 56.898 54.840 0.090 0.000 0.749 347 L CB -0.902 41.194 42.059 0.061 0.000 0.893 347 L HN 0.303 nan 8.230 nan 0.000 0.432 348 D N -1.088 119.368 120.400 0.092 0.000 2.149 348 D HA -0.187 4.412 4.640 -0.069 0.000 0.201 348 D C 1.983 178.359 176.300 0.127 0.000 0.972 348 D CA 1.207 55.258 54.000 0.086 0.000 0.835 348 D CB -0.284 40.558 40.800 0.071 0.000 0.966 348 D HN 0.377 nan 8.370 nan 0.000 0.476 349 F N 1.495 121.448 119.950 0.005 0.000 2.095 349 F HA -0.151 4.333 4.527 -0.071 0.000 0.298 349 F C 2.123 177.932 175.800 0.015 0.000 1.104 349 F CA 1.229 59.235 58.000 0.010 0.000 1.232 349 F CB -0.368 38.636 39.000 0.007 0.000 0.987 349 F HN -0.120 nan 8.300 nan 0.000 0.475 350 L N -0.271 121.011 121.223 0.098 0.000 2.141 350 L HA -0.195 4.103 4.340 -0.069 0.000 0.209 350 L C 2.260 179.091 176.870 -0.066 0.000 1.094 350 L CA 1.428 56.257 54.840 -0.018 0.000 0.763 350 L CB -0.566 41.535 42.059 0.071 0.000 0.908 350 L HN 0.068 nan 8.230 nan 0.000 0.437 351 K N -0.093 120.291 120.400 -0.026 0.000 2.186 351 K HA 0.059 4.337 4.320 -0.069 0.000 0.202 351 K C 1.437 177.998 176.600 -0.064 0.000 1.052 351 K CA 0.454 56.723 56.287 -0.031 0.000 0.965 351 K CB -0.197 32.304 32.500 0.003 0.000 0.746 351 K HN 0.303 nan 8.250 nan 0.000 0.457 352 G N 0.822 109.573 108.800 -0.080 0.000 2.466 352 G HA2 -0.009 3.909 3.960 -0.069 0.000 0.279 352 G HA3 -0.009 3.909 3.960 -0.069 0.000 0.279 352 G C 1.109 175.927 174.900 -0.137 0.000 1.410 352 G CA 0.517 45.561 45.100 -0.092 0.000 1.065 352 G HN 0.281 nan 8.290 nan 0.000 0.547 353 E N -2.059 118.077 120.200 -0.105 0.000 2.106 353 E HA 0.001 4.309 4.350 -0.069 0.000 0.192 353 E C 2.726 179.263 176.600 -0.105 0.000 0.984 353 E CA 2.871 59.223 56.400 -0.080 0.000 0.806 353 E CB -0.831 28.868 29.700 -0.001 0.000 0.750 353 E HN 0.965 nan 8.360 nan 0.000 0.458 354 M N 0.677 120.172 119.600 -0.174 0.000 2.419 354 M HA 0.417 4.856 4.480 -0.069 0.000 0.264 354 M C 2.850 178.975 176.300 -0.291 0.000 1.082 354 M CA 1.715 56.919 55.300 -0.161 0.000 1.119 354 M CB -1.487 nan 32.600 nan 0.000 1.398 354 M HN 0.546 nan 8.290 nan 0.000 0.453 355 G N 1.837 110.418 108.800 -0.365 0.000 2.597 355 G HA2 -0.335 3.583 3.960 -0.069 0.000 0.222 355 G HA3 -0.335 3.583 3.960 -0.069 0.000 0.222 355 G C 1.637 176.406 174.900 -0.218 0.000 1.135 355 G CA 1.443 46.383 45.100 -0.267 0.000 0.759 355 G HN 0.807 nan 8.290 nan 0.000 0.595 356 K N -0.301 119.905 120.400 -0.322 0.000 2.444 356 K HA 0.126 4.405 4.320 -0.069 0.000 0.193 356 K C 1.274 177.623 176.600 -0.419 0.000 1.024 356 K CA 0.204 56.272 56.287 -0.365 0.000 1.077 356 K CB -0.206 32.040 32.500 -0.423 0.000 0.833 356 K HN 0.489 nan 8.250 nan 0.000 0.517 357 Y N 1.135 121.399 120.300 -0.059 0.000 2.503 357 Y HA 0.236 4.743 4.550 -0.071 0.000 0.277 357 Y C 0.906 176.800 175.900 -0.010 0.000 1.102 357 Y CA -0.641 57.441 58.100 -0.030 0.000 1.261 357 Y CB 0.296 38.738 38.460 -0.030 0.000 1.096 357 Y HN -0.187 nan 8.280 nan 0.000 0.546 358 L N 2.488 123.765 121.223 0.091 0.000 2.525 358 L HA 0.039 4.337 4.340 -0.069 0.000 0.278 358 L C 0.183 177.096 176.870 0.072 0.000 1.218 358 L CA 0.333 55.223 54.840 0.082 0.000 0.878 358 L CB 0.130 42.228 42.059 0.066 0.000 1.127 358 L HN 0.124 nan 8.230 nan 0.000 0.492 359 R N 2.123 122.673 120.500 0.083 0.000 2.912 359 R HA 0.362 4.661 4.340 -0.069 0.000 0.262 359 R C 0.970 177.315 176.300 0.075 0.000 1.057 359 R CA -1.017 55.140 56.100 0.096 0.000 0.981 359 R CB 1.005 31.383 30.300 0.130 0.000 1.201 359 R HN 0.553 nan 8.270 nan 0.000 0.484 360 L N 1.454 122.733 121.223 0.092 0.000 2.030 360 L HA -0.239 4.059 4.340 -0.069 0.000 0.222 360 L C -0.717 176.199 176.870 0.078 0.000 1.082 360 L CA 2.512 57.395 54.840 0.072 0.000 0.785 360 L CB -1.260 40.840 42.059 0.068 0.000 0.895 360 L HN 0.394 nan 8.230 nan 0.000 0.439 361 P HA -0.185 nan 4.420 nan 0.000 0.215 361 P C 1.377 178.679 177.300 0.003 0.000 1.153 361 P CA 1.302 64.281 63.100 -0.202 0.000 0.853 361 P CB 0.050 31.455 31.700 -0.492 0.000 0.788 362 Q N -0.657 119.151 119.800 0.014 0.000 2.050 362 Q HA -0.085 4.213 4.340 -0.069 0.000 0.202 362 Q C 2.219 178.265 176.000 0.076 0.000 0.980 362 Q CA 1.353 57.190 55.803 0.057 0.000 0.840 362 Q CB -1.259 27.529 28.738 0.083 0.000 0.898 362 Q HN 0.232 nan 8.270 nan 0.000 0.424 363 L N -0.606 120.660 121.223 0.071 0.000 2.083 363 L HA -0.143 4.156 4.340 -0.069 0.000 0.209 363 L C 2.115 179.007 176.870 0.035 0.000 1.083 363 L CA 0.609 55.483 54.840 0.056 0.000 0.752 363 L CB -0.422 41.660 42.059 0.038 0.000 0.899 363 L HN 0.099 nan 8.230 nan 0.000 0.433 364 V N -0.133 119.810 119.914 0.047 0.000 2.453 364 V HA -0.270 3.809 4.120 -0.069 0.000 0.247 364 V C 2.112 178.248 176.094 0.069 0.000 1.048 364 V CA 1.981 64.286 62.300 0.008 0.000 1.049 364 V CB -0.280 31.520 31.823 -0.038 0.000 0.672 364 V HN 0.472 nan 8.190 nan 0.000 0.457 365 D N -0.235 120.228 120.400 0.104 0.000 2.117 365 D HA -0.217 4.382 4.640 -0.069 0.000 0.197 365 D C 2.181 178.528 176.300 0.079 0.000 0.987 365 D CA 1.651 55.706 54.000 0.093 0.000 0.829 365 D CB -0.105 40.743 40.800 0.079 0.000 0.961 365 D HN 0.360 nan 8.370 nan 0.000 0.460 366 M N 0.105 119.746 119.600 0.069 0.000 2.108 366 M HA -0.126 4.312 4.480 -0.069 0.000 0.261 366 M C 2.353 178.706 176.300 0.087 0.000 1.066 366 M CA 1.620 56.957 55.300 0.062 0.000 1.107 366 M CB -0.251 32.382 32.600 0.055 0.000 1.356 366 M HN 0.123 nan 8.290 nan 0.000 0.406 367 A N 0.324 123.196 122.820 0.087 0.000 1.933 367 A HA -0.028 4.250 4.320 -0.069 0.000 0.218 367 A C 2.379 180.143 177.584 0.300 0.000 1.175 367 A CA 1.826 53.951 52.037 0.146 0.000 0.628 367 A CB -0.897 18.132 19.000 0.049 0.000 0.814 367 A HN 0.502 nan 8.150 nan 0.000 0.444 368 A N -0.661 122.278 122.820 0.198 0.000 1.930 368 A HA -0.182 4.097 4.320 -0.069 0.000 0.217 368 A C 2.099 179.775 177.584 0.153 0.000 1.175 368 A CA 1.578 53.722 52.037 0.178 0.000 0.627 368 A CB -0.469 18.604 19.000 0.121 0.000 0.815 368 A HN 0.663 nan 8.150 nan 0.000 0.443 369 Q N -0.643 119.234 119.800 0.129 0.000 2.123 369 Q HA -0.018 4.280 4.340 -0.069 0.000 0.199 369 Q C 1.948 178.018 176.000 0.117 0.000 0.966 369 Q CA 1.264 57.131 55.803 0.106 0.000 0.845 369 Q CB -0.259 28.521 28.738 0.070 0.000 0.907 369 Q HN 0.729 nan 8.270 nan 0.000 0.439 370 I N 0.838 121.504 120.570 0.160 0.000 2.179 370 I HA -0.280 3.849 4.170 -0.069 0.000 0.242 370 I C 2.468 178.671 176.117 0.143 0.000 1.088 370 I CA 1.024 62.429 61.300 0.176 0.000 1.357 370 I CB -0.439 37.720 38.000 0.264 0.000 1.051 370 I HN 0.151 nan 8.210 nan 0.000 0.409 371 A N -0.127 122.824 122.820 0.218 0.000 1.917 371 A HA -0.303 3.975 4.320 -0.069 0.000 0.219 371 A C 2.495 180.071 177.584 -0.013 0.000 1.182 371 A CA 2.502 54.534 52.037 -0.008 0.000 0.633 371 A CB -0.996 17.999 19.000 -0.007 0.000 0.819 371 A HN 0.441 nan 8.150 nan 0.000 0.448 372 S N -0.703 115.030 115.700 0.055 0.000 2.356 372 S HA -0.037 4.391 4.470 -0.069 0.000 0.223 372 S C 2.088 176.675 174.600 -0.022 0.000 1.032 372 S CA 1.835 60.077 58.200 0.070 0.000 1.005 372 S CB -0.819 62.468 63.200 0.145 0.000 0.867 372 S HN 0.731 nan 8.310 nan 0.000 0.449 373 G N 1.434 110.223 108.800 -0.018 0.000 2.440 373 G HA2 -0.171 3.747 3.960 -0.069 0.000 0.218 373 G HA3 -0.171 3.747 3.960 -0.069 0.000 0.218 373 G C 1.442 176.213 174.900 -0.216 0.000 1.154 373 G CA 1.082 46.099 45.100 -0.138 0.000 0.767 373 G HN 0.449 nan 8.290 nan 0.000 0.552 374 M N 1.058 120.465 119.600 -0.321 0.000 2.394 374 M HA 0.178 4.617 4.480 -0.069 0.000 0.264 374 M C 2.869 178.888 176.300 -0.469 0.000 1.073 374 M CA 0.700 55.621 55.300 -0.631 0.000 1.111 374 M CB -0.973 30.719 32.600 -1.513 0.000 1.401 374 M HN 0.323 nan 8.290 nan 0.000 0.448 375 A N -0.921 121.773 122.820 -0.209 0.000 1.898 375 A HA -0.206 4.072 4.320 -0.069 0.000 0.216 375 A C 2.134 179.709 177.584 -0.015 0.000 1.181 375 A CA 1.210 53.246 52.037 -0.002 0.000 0.620 375 A CB -1.017 18.023 19.000 0.068 0.000 0.819 375 A HN 0.498 nan 8.150 nan 0.000 0.442 376 Y N 0.581 120.735 120.300 -0.244 0.000 2.181 376 Y HA -0.168 4.335 4.550 -0.079 0.000 0.288 376 Y C 2.253 178.084 175.900 -0.116 0.000 1.146 376 Y CA 1.933 59.891 58.100 -0.237 0.000 1.164 376 Y CB -0.335 37.775 38.460 -0.582 0.000 0.982 376 Y HN 0.053 nan 8.280 nan 0.000 0.515 377 V N 0.975 120.842 119.914 -0.077 0.000 2.332 377 V HA -0.340 3.739 4.120 -0.069 0.000 0.248 377 V C 2.376 178.456 176.094 -0.022 0.000 1.055 377 V CA 2.307 64.573 62.300 -0.057 0.000 1.038 377 V CB -0.791 31.027 31.823 -0.008 0.000 0.651 377 V HN 0.538 nan 8.190 nan 0.000 0.450 378 E N 0.287 120.477 120.200 -0.017 0.000 2.049 378 E HA -0.276 4.032 4.350 -0.069 0.000 0.198 378 E C 2.417 179.021 176.600 0.007 0.000 1.007 378 E CA 1.707 58.139 56.400 0.054 0.000 0.809 378 E CB -0.124 29.661 29.700 0.141 0.000 0.749 378 E HN 0.524 nan 8.360 nan 0.000 0.450 379 R N -0.674 119.798 120.500 -0.046 0.000 2.189 379 R HA -0.018 4.281 4.340 -0.069 0.000 0.223 379 R C 1.742 177.983 176.300 -0.098 0.000 1.092 379 R CA 0.880 56.944 56.100 -0.060 0.000 0.989 379 R CB 0.013 30.277 30.300 -0.060 0.000 0.876 379 R HN 0.318 nan 8.270 nan 0.000 0.457 380 M N 0.155 119.665 119.600 -0.149 0.000 2.494 380 M HA 0.078 4.516 4.480 -0.069 0.000 0.232 380 M C -0.302 176.027 176.300 0.049 0.000 1.137 380 M CA 0.375 55.636 55.300 -0.065 0.000 1.012 380 M CB -0.687 31.822 32.600 -0.153 0.000 1.567 380 M HN 0.127 nan 8.290 nan 0.000 0.486 381 N N -0.150 118.542 118.700 -0.014 0.000 2.735 381 N HA -0.225 4.473 4.740 -0.069 0.000 0.248 381 N C -1.126 174.247 175.510 -0.228 0.000 1.083 381 N CA 0.457 53.452 53.050 -0.092 0.000 0.703 381 N CB -1.413 36.990 38.487 -0.140 0.000 1.005 381 N HN 0.327 nan 8.380 nan 0.000 0.550 382 Y N -0.791 119.490 120.300 -0.032 0.000 2.519 382 Y HA 0.692 5.199 4.550 -0.073 0.000 0.324 382 Y C 0.767 176.686 175.900 0.032 0.000 1.214 382 Y CA -0.785 57.309 58.100 -0.009 0.000 1.260 382 Y CB 1.162 39.608 38.460 -0.023 0.000 1.311 382 Y HN -0.200 nan 8.280 nan 0.000 0.505 383 V N 1.364 121.402 119.914 0.206 0.000 2.656 383 V HA 0.144 4.223 4.120 -0.069 0.000 0.307 383 V C 0.405 176.617 176.094 0.196 0.000 1.051 383 V CA -0.691 61.725 62.300 0.194 0.000 0.893 383 V CB 1.527 33.449 31.823 0.165 0.000 0.999 383 V HN 0.903 nan 8.190 nan 0.000 0.426 384 H N 4.309 123.457 119.070 0.130 0.000 2.344 384 H HA 0.087 4.653 4.556 0.017 0.000 0.307 384 H C 1.847 177.229 175.328 0.089 0.000 1.057 384 H CA 2.095 58.197 56.048 0.091 0.000 1.373 384 H CB 0.611 30.418 29.762 0.075 0.000 1.421 384 H HN 0.849 nan 8.280 nan 0.000 0.532 385 R N -1.049 119.665 120.500 0.357 0.000 3.606 385 R HA -0.226 4.073 4.340 -0.069 0.000 0.439 385 R C 0.853 177.349 176.300 0.327 0.000 0.585 385 R CA 2.753 59.032 56.100 0.297 0.000 1.521 385 R CB -3.132 27.119 30.300 -0.081 0.000 2.112 385 R HN 0.740 nan 8.270 nan 0.000 0.375 386 D N -0.432 120.250 120.400 0.470 0.000 2.804 386 D HA 0.623 5.222 4.640 -0.069 0.000 0.308 386 D C 0.205 176.711 176.300 0.343 0.000 1.371 386 D CA 0.334 54.544 54.000 0.350 0.000 0.823 386 D CB 0.397 41.294 40.800 0.161 0.000 1.126 386 D HN 1.094 nan 8.370 nan 0.000 0.467 387 L N 1.657 123.008 121.223 0.213 0.000 2.410 387 L HA 0.630 4.929 4.340 -0.069 0.000 0.273 387 L C 0.447 177.378 176.870 0.101 0.000 1.144 387 L CA 0.202 54.986 54.840 -0.093 0.000 0.863 387 L CB 0.155 42.174 42.059 -0.066 0.000 1.140 387 L HN 0.563 nan 8.230 nan 0.000 0.463 388 R N 3.178 123.693 120.500 0.026 0.000 3.012 388 R HA 0.523 4.821 4.340 -0.069 0.000 0.287 388 R C 0.119 176.428 176.300 0.016 0.000 0.990 388 R CA -0.346 55.794 56.100 0.067 0.000 0.839 388 R CB -0.074 30.028 30.300 -0.330 0.000 1.317 388 R HN 0.377 nan 8.270 nan 0.000 0.518 389 A N 0.951 123.830 122.820 0.097 0.000 1.927 389 A HA -0.170 4.109 4.320 -0.069 0.000 0.220 389 A C 2.177 179.768 177.584 0.012 0.000 1.185 389 A CA 2.558 54.639 52.037 0.072 0.000 0.639 389 A CB -1.127 17.953 19.000 0.133 0.000 0.820 389 A HN 0.898 nan 8.150 nan 0.000 0.451 390 A N -0.739 122.052 122.820 -0.048 0.000 2.125 390 A HA -0.105 4.173 4.320 -0.069 0.000 0.219 390 A C 1.508 179.065 177.584 -0.045 0.000 1.156 390 A CA 1.555 53.556 52.037 -0.059 0.000 0.671 390 A CB -0.358 18.568 19.000 -0.124 0.000 0.794 390 A HN 0.519 nan 8.150 nan 0.000 0.459 391 N N -0.362 118.314 118.700 -0.040 0.000 2.214 391 N HA 0.198 4.897 4.740 -0.069 0.000 0.214 391 N C -0.538 174.970 175.510 -0.003 0.000 1.132 391 N CA 0.086 53.133 53.050 -0.005 0.000 0.856 391 N CB 0.575 39.087 38.487 0.042 0.000 1.020 391 N HN 0.256 nan 8.380 nan 0.000 0.509 392 I N 1.519 122.082 120.570 -0.012 0.000 2.377 392 I HA 0.340 4.468 4.170 -0.069 0.000 0.293 392 I C 0.306 176.402 176.117 -0.034 0.000 0.987 392 I CA -0.638 60.652 61.300 -0.017 0.000 1.185 392 I CB 1.371 39.369 38.000 -0.004 0.000 1.341 392 I HN -0.221 nan 8.210 nan 0.000 0.455 393 L N 5.775 126.965 121.223 -0.055 0.000 2.334 393 L HA 0.637 4.936 4.340 -0.069 0.000 0.275 393 L C -0.326 176.461 176.870 -0.138 0.000 1.036 393 L CA -0.913 53.871 54.840 -0.094 0.000 0.807 393 L CB 1.954 43.952 42.059 -0.103 0.000 1.231 393 L HN 0.225 nan 8.230 nan 0.000 0.438 394 V N 0.969 120.762 119.914 -0.203 0.000 2.628 394 V HA 0.757 4.836 4.120 -0.069 0.000 0.306 394 V C 0.449 176.363 176.094 -0.299 0.000 1.045 394 V CA -0.409 61.708 62.300 -0.305 0.000 0.905 394 V CB 1.555 33.040 31.823 -0.563 0.000 0.997 394 V HN 0.925 nan 8.190 nan 0.000 0.436 395 G N 1.718 110.361 108.800 -0.262 0.000 3.107 395 G HA2 0.595 4.513 3.960 -0.069 0.000 0.232 395 G HA3 0.595 4.513 3.960 -0.069 0.000 0.232 395 G C -0.760 174.035 174.900 -0.176 0.000 1.339 395 G CA -0.489 44.488 45.100 -0.206 0.000 1.033 395 G HN 0.596 nan 8.290 nan 0.000 0.567 396 E N -0.167 119.975 120.200 -0.097 0.000 2.408 396 E HA 0.112 4.421 4.350 -0.069 0.000 0.259 396 E C 0.863 177.435 176.600 -0.047 0.000 1.110 396 E CA 0.356 56.727 56.400 -0.050 0.000 0.929 396 E CB 0.238 29.931 29.700 -0.012 0.000 0.971 396 E HN 0.582 nan 8.360 nan 0.000 0.438 397 N N 2.646 121.336 118.700 -0.018 0.000 2.721 397 N HA -0.261 4.437 4.740 -0.069 0.000 0.249 397 N C -0.524 174.973 175.510 -0.023 0.000 1.072 397 N CA 0.461 53.506 53.050 -0.007 0.000 0.710 397 N CB -0.784 37.701 38.487 -0.004 0.000 0.993 397 N HN 0.629 nan 8.380 nan 0.000 0.547 398 L N -2.483 118.708 121.223 -0.053 0.000 3.976 398 L HA -0.273 4.026 4.340 -0.069 0.000 0.418 398 L C -0.034 176.781 176.870 -0.093 0.000 1.177 398 L CA 0.393 55.181 54.840 -0.088 0.000 0.968 398 L CB -1.747 40.315 42.059 0.004 0.000 1.933 398 L HN 0.091 nan 8.230 nan 0.000 0.976 399 V N -0.190 119.666 119.914 -0.097 0.000 2.529 399 V HA -0.006 4.072 4.120 -0.069 0.000 0.292 399 V C 0.869 176.897 176.094 -0.109 0.000 1.028 399 V CA 0.181 62.434 62.300 -0.078 0.000 1.074 399 V CB 1.066 32.849 31.823 -0.066 0.000 0.958 399 V HN 0.366 nan 8.190 nan 0.000 0.481 400 C N 5.926 125.185 119.300 -0.068 0.000 2.411 400 C HA 0.707 5.125 4.460 -0.069 0.000 0.330 400 C C 0.170 175.141 174.990 -0.032 0.000 1.224 400 C CA -1.082 57.898 59.018 -0.063 0.000 1.770 400 C CB 0.936 28.659 27.740 -0.028 0.000 2.297 400 C HN 0.911 nan 8.230 nan 0.000 0.507 401 K N 1.459 121.835 120.400 -0.040 0.000 2.502 401 K HA 0.609 4.887 4.320 -0.069 0.000 0.257 401 K C -1.416 175.175 176.600 -0.016 0.000 0.938 401 K CA -0.627 55.648 56.287 -0.019 0.000 0.819 401 K CB 2.045 34.525 32.500 -0.033 0.000 1.333 401 K HN 0.381 nan 8.250 nan 0.000 0.434 402 V N 1.990 121.904 119.914 -0.001 0.000 2.583 402 V HA 0.443 4.521 4.120 -0.069 0.000 0.287 402 V C 0.203 176.316 176.094 0.031 0.000 1.051 402 V CA -0.213 62.089 62.300 0.003 0.000 1.010 402 V CB 0.985 32.803 31.823 -0.008 0.000 0.988 402 V HN 0.938 nan 8.190 nan 0.000 0.478 425 P HA 0.434 nan 4.420 nan 0.000 0.274 425 P C 1.165 178.658 177.300 0.322 0.000 1.470 425 P CA 0.017 63.253 63.100 0.226 0.000 1.001 425 P CB 1.277 33.059 31.700 0.137 0.000 1.332 426 I N 3.160 123.863 120.570 0.222 0.000 2.208 426 I HA -0.271 3.857 4.170 -0.069 0.000 0.245 426 I C 1.728 177.954 176.117 0.181 0.000 1.097 426 I CA 1.714 63.095 61.300 0.135 0.000 1.363 426 I CB -0.255 37.769 38.000 0.041 0.000 1.051 426 I HN 0.117 nan 8.210 nan 0.000 0.413 427 K N -0.384 120.178 120.400 0.270 0.000 2.281 427 K HA -0.159 4.119 4.320 -0.069 0.000 0.203 427 K C 1.452 178.159 176.600 0.178 0.000 1.046 427 K CA 1.524 57.911 56.287 0.167 0.000 0.938 427 K CB -0.277 32.236 32.500 0.021 0.000 0.737 427 K HN 0.578 nan 8.250 nan 0.000 0.458 428 W N 0.891 122.327 121.300 0.226 0.000 3.127 428 W HA 0.131 4.781 4.660 -0.016 0.000 0.344 428 W C -0.095 176.615 176.519 0.318 0.000 1.151 428 W CA -0.199 57.315 57.345 0.282 0.000 1.765 428 W CB 0.674 30.264 29.460 0.218 0.000 1.085 428 W HN -0.187 nan 8.180 nan 0.000 0.596 429 T N 1.018 115.780 114.554 0.346 0.000 2.859 429 T HA 0.544 4.852 4.350 -0.069 0.000 0.281 429 T C 0.242 174.714 174.700 -0.380 0.000 1.005 429 T CA -0.390 61.772 62.100 0.105 0.000 1.025 429 T CB 2.279 71.200 68.868 0.088 0.000 0.977 429 T HN -0.050 nan 8.240 nan 0.000 0.458 430 A N 4.326 126.761 122.820 -0.641 0.000 2.483 430 A HA 0.385 4.664 4.320 -0.069 0.000 0.238 430 A C -1.258 175.798 177.584 -0.881 0.000 1.070 430 A CA -1.059 50.217 52.037 -1.268 0.000 0.770 430 A CB -0.216 18.401 19.000 -0.637 0.000 1.008 430 A HN 0.541 nan 8.150 nan 0.000 0.497 431 P HA -0.249 nan 4.420 nan 0.000 0.215 431 P C 1.382 178.425 177.300 -0.429 0.000 1.163 431 P CA 1.876 64.641 63.100 -0.558 0.000 0.894 431 P CB 0.082 31.517 31.700 -0.443 0.000 0.791 432 E N -0.249 119.752 120.200 -0.331 0.000 2.338 432 E HA -0.100 4.209 4.350 -0.069 0.000 0.197 432 E C 1.653 178.085 176.600 -0.281 0.000 1.007 432 E CA 1.522 57.822 56.400 -0.166 0.000 0.849 432 E CB -0.867 28.804 29.700 -0.048 0.000 0.774 432 E HN 0.187 nan 8.360 nan 0.000 0.506 433 A N 1.418 123.951 122.820 -0.480 0.000 1.943 433 A HA 0.403 4.681 4.320 -0.069 0.000 0.213 433 A C 2.422 179.663 177.584 -0.572 0.000 1.181 433 A CA 1.099 52.663 52.037 -0.788 0.000 0.653 433 A CB -0.362 17.843 19.000 -1.325 0.000 0.833 433 A HN 0.348 nan 8.150 nan 0.000 0.451 434 A N -0.274 122.298 122.820 -0.414 0.000 1.930 434 A HA 0.094 4.372 4.320 -0.069 0.000 0.217 434 A C 2.127 179.557 177.584 -0.256 0.000 1.175 434 A CA 1.341 53.236 52.037 -0.238 0.000 0.627 434 A CB -0.424 18.442 19.000 -0.223 0.000 0.815 434 A HN 0.432 nan 8.150 nan 0.000 0.443 435 L N -2.676 118.283 121.223 -0.439 0.000 2.130 435 L HA -0.010 4.289 4.340 -0.069 0.000 0.200 435 L C 1.468 177.965 176.870 -0.622 0.000 1.075 435 L CA 0.931 55.362 54.840 -0.681 0.000 0.768 435 L CB -0.167 41.166 42.059 -1.211 0.000 0.933 435 L HN 0.502 nan 8.230 nan 0.000 0.451 436 Y N -0.676 119.572 120.300 -0.086 0.000 2.612 436 Y HA 0.402 4.912 4.550 -0.068 0.000 0.250 436 Y C 1.453 177.333 175.900 -0.034 0.000 1.175 436 Y CA -0.372 57.696 58.100 -0.054 0.000 1.205 436 Y CB -0.092 38.331 38.460 -0.061 0.000 1.201 436 Y HN 0.195 nan 8.280 nan 0.000 0.532 437 G N 1.431 110.251 108.800 0.033 0.000 2.258 437 G HA2 -0.375 3.543 3.960 -0.069 0.000 0.274 437 G HA3 -0.375 3.543 3.960 -0.069 0.000 0.274 437 G C 0.515 175.491 174.900 0.127 0.000 1.021 437 G CA 0.063 45.244 45.100 0.134 0.000 0.798 437 G HN 0.411 nan 8.290 nan 0.000 0.507 438 R N -0.119 120.355 120.500 -0.042 0.000 2.608 438 R HA 0.423 4.721 4.340 -0.069 0.000 0.277 438 R C -0.382 175.839 176.300 -0.132 0.000 1.341 438 R CA -0.467 55.623 56.100 -0.018 0.000 1.199 438 R CB -0.298 29.997 30.300 -0.008 0.000 1.156 438 R HN 0.136 nan 8.270 nan 0.000 0.558 439 F N 1.219 121.191 119.950 0.036 0.000 2.420 439 F HA 0.209 4.685 4.527 -0.084 0.000 0.352 439 F C 1.075 176.911 175.800 0.059 0.000 1.108 439 F CA 0.201 58.232 58.000 0.051 0.000 1.162 439 F CB 1.790 40.820 39.000 0.051 0.000 1.118 439 F HN 0.220 nan 8.300 nan 0.000 0.510 440 T N 2.932 117.608 114.554 0.203 0.000 2.894 440 T HA 0.295 4.603 4.350 -0.069 0.000 0.309 440 T C 0.632 175.448 174.700 0.194 0.000 1.208 440 T CA -0.637 61.553 62.100 0.151 0.000 1.016 440 T CB 1.029 69.948 68.868 0.086 0.000 1.192 440 T HN 0.455 nan 8.240 nan 0.000 0.491 441 I N 2.636 123.314 120.570 0.180 0.000 2.315 441 I HA -0.067 4.062 4.170 -0.069 0.000 0.251 441 I C 1.992 178.259 176.117 0.251 0.000 1.125 441 I CA 1.699 63.144 61.300 0.242 0.000 1.392 441 I CB -0.076 38.052 38.000 0.214 0.000 1.065 441 I HN 0.588 nan 8.210 nan 0.000 0.424 442 K N 0.149 120.643 120.400 0.156 0.000 2.288 442 K HA 0.018 4.297 4.320 -0.069 0.000 0.201 442 K C 2.157 178.869 176.600 0.187 0.000 1.048 442 K CA 1.303 57.662 56.287 0.120 0.000 0.956 442 K CB -0.496 32.047 32.500 0.071 0.000 0.746 442 K HN 0.551 nan 8.250 nan 0.000 0.461 443 S N 0.958 116.770 115.700 0.186 0.000 2.446 443 S HA -0.051 4.378 4.470 -0.069 0.000 0.225 443 S C 1.408 176.216 174.600 0.346 0.000 1.016 443 S CA 0.568 58.886 58.200 0.197 0.000 0.943 443 S CB -0.019 63.178 63.200 -0.005 0.000 0.786 443 S HN 0.111 nan 8.310 nan 0.000 0.508 444 D N 2.017 122.643 120.400 0.376 0.000 2.117 444 D HA -0.027 4.572 4.640 -0.069 0.000 0.197 444 D C 2.082 178.728 176.300 0.577 0.000 0.987 444 D CA 0.819 55.105 54.000 0.477 0.000 0.829 444 D CB -0.495 40.582 40.800 0.462 0.000 0.961 444 D HN 0.270 nan 8.370 nan 0.000 0.460 445 V N 1.128 121.283 119.914 0.402 0.000 2.380 445 V HA -0.223 3.855 4.120 -0.069 0.000 0.251 445 V C 2.172 178.443 176.094 0.294 0.000 1.063 445 V CA 1.348 63.706 62.300 0.097 0.000 1.055 445 V CB -0.458 31.224 31.823 -0.234 0.000 0.657 445 V HN 0.406 nan 8.190 nan 0.000 0.455 446 W N 0.935 122.368 121.300 0.221 0.000 2.355 446 W HA -0.194 4.412 4.660 -0.089 0.000 0.309 446 W C 2.493 179.262 176.519 0.416 0.000 1.206 446 W CA 2.063 59.607 57.345 0.331 0.000 1.284 446 W CB -0.513 29.094 29.460 0.245 0.000 1.145 446 W HN 0.328 nan 8.180 nan 0.000 0.502 447 S N 0.623 116.739 115.700 0.694 0.000 2.382 447 S HA -0.206 4.222 4.470 -0.069 0.000 0.228 447 S C 1.556 176.451 174.600 0.491 0.000 1.027 447 S CA 1.467 60.033 58.200 0.610 0.000 0.991 447 S CB -0.985 62.541 63.200 0.544 0.000 0.823 447 S HN 0.310 nan 8.310 nan 0.000 0.469 448 F N 2.606 122.758 119.950 0.336 0.000 2.126 448 F HA -0.068 4.401 4.527 -0.097 0.000 0.299 448 F C 2.299 178.187 175.800 0.148 0.000 1.096 448 F CA 1.371 59.527 58.000 0.260 0.000 1.255 448 F CB -0.945 38.255 39.000 0.333 0.000 0.997 448 F HN 0.233 nan 8.300 nan 0.000 0.479 449 G N 0.972 109.882 108.800 0.183 0.000 2.442 449 G HA2 -0.239 3.680 3.960 -0.069 0.000 0.219 449 G HA3 -0.239 3.680 3.960 -0.069 0.000 0.219 449 G C 1.626 176.652 174.900 0.210 0.000 1.141 449 G CA 1.132 46.189 45.100 -0.072 0.000 0.763 449 G HN 0.375 nan 8.290 nan 0.000 0.554 450 I N 0.634 121.418 120.570 0.357 0.000 2.252 450 I HA -0.062 4.067 4.170 -0.069 0.000 0.245 450 I C 2.670 178.821 176.117 0.058 0.000 1.102 450 I CA 0.645 62.032 61.300 0.145 0.000 1.385 450 I CB -1.227 36.761 38.000 -0.020 0.000 1.064 450 I HN 0.167 nan 8.210 nan 0.000 0.414 451 L N 0.604 121.883 121.223 0.094 0.000 2.079 451 L HA -0.216 4.082 4.340 -0.069 0.000 0.210 451 L C 2.614 179.414 176.870 -0.117 0.000 1.081 451 L CA 1.317 56.178 54.840 0.035 0.000 0.752 451 L CB -0.121 41.922 42.059 -0.026 0.000 0.896 451 L HN 0.195 nan 8.230 nan 0.000 0.433 452 L N -0.577 120.495 121.223 -0.251 0.000 2.127 452 L HA -0.228 4.071 4.340 -0.069 0.000 0.211 452 L C 2.677 179.488 176.870 -0.098 0.000 1.089 452 L CA 1.852 56.552 54.840 -0.234 0.000 0.757 452 L CB -0.965 40.915 42.059 -0.297 0.000 0.899 452 L HN 0.473 nan 8.230 nan 0.000 0.434 453 T N -3.639 110.894 114.554 -0.036 0.000 2.904 453 T HA -0.125 4.184 4.350 -0.069 0.000 0.267 453 T C 1.567 176.250 174.700 -0.029 0.000 1.059 453 T CA 0.898 62.984 62.100 -0.023 0.000 1.137 453 T CB -0.176 68.671 68.868 -0.034 0.000 0.879 453 T HN 0.385 nan 8.240 nan 0.000 0.467 454 E N 1.130 121.328 120.200 -0.005 0.000 2.072 454 E HA -0.000 4.308 4.350 -0.069 0.000 0.191 454 E C 2.254 178.871 176.600 0.028 0.000 0.985 454 E CA 1.073 57.499 56.400 0.044 0.000 0.801 454 E CB -0.349 29.433 29.700 0.136 0.000 0.750 454 E HN 0.459 nan 8.360 nan 0.000 0.452 455 L N 0.813 122.037 121.223 0.002 0.000 2.017 455 L HA -0.163 4.135 4.340 -0.069 0.000 0.208 455 L C 2.790 179.660 176.870 -0.001 0.000 1.073 455 L CA 1.710 56.551 54.840 0.001 0.000 0.745 455 L CB -0.641 41.398 42.059 -0.033 0.000 0.894 455 L HN 0.304 nan 8.230 nan 0.000 0.432 456 T N -5.410 109.134 114.554 -0.017 0.000 3.113 456 T HA -0.039 4.269 4.350 -0.069 0.000 0.256 456 T C 1.374 176.071 174.700 -0.005 0.000 1.131 456 T CA 0.848 62.943 62.100 -0.009 0.000 1.074 456 T CB -0.359 68.499 68.868 -0.017 0.000 0.944 456 T HN 0.405 nan 8.240 nan 0.000 0.516 457 T N -0.974 113.576 114.554 -0.007 0.000 3.092 457 T HA 0.313 4.621 4.350 -0.069 0.000 0.258 457 T C 0.461 175.159 174.700 -0.004 0.000 1.031 457 T CA -0.631 61.463 62.100 -0.009 0.000 0.925 457 T CB -0.176 68.681 68.868 -0.018 0.000 1.036 457 T HN 0.199 nan 8.240 nan 0.000 0.544 458 K N 0.793 121.194 120.400 0.003 0.000 3.192 458 K HA -0.165 4.114 4.320 -0.069 0.000 0.278 458 K C 1.030 177.637 176.600 0.012 0.000 1.164 458 K CA 0.758 57.044 56.287 -0.001 0.000 0.816 458 K CB -2.338 30.145 32.500 -0.027 0.000 1.256 458 K HN 1.189 nan 8.250 nan 0.000 0.497 459 G N 0.024 108.844 108.800 0.033 0.000 2.148 459 G HA2 -0.255 3.664 3.960 -0.069 0.000 0.203 459 G HA3 -0.255 3.664 3.960 -0.069 0.000 0.203 459 G C -0.075 174.867 174.900 0.070 0.000 0.993 459 G CA -0.053 45.085 45.100 0.063 0.000 0.661 459 G HN 0.169 nan 8.290 nan 0.000 0.518 460 R N 0.477 121.001 120.500 0.041 0.000 2.623 460 R HA 0.347 4.645 4.340 -0.069 0.000 0.271 460 R C 1.039 177.370 176.300 0.052 0.000 1.043 460 R CA -0.279 55.843 56.100 0.037 0.000 1.083 460 R CB 0.354 30.656 30.300 0.004 0.000 0.974 460 R HN 0.292 nan 8.270 nan 0.000 0.436 461 V N 5.478 125.440 119.914 0.079 0.000 2.644 461 V HA -0.035 4.043 4.120 -0.069 0.000 0.305 461 V C -1.629 174.416 176.094 -0.081 0.000 1.053 461 V CA -0.620 61.725 62.300 0.074 0.000 1.186 461 V CB -0.216 31.676 31.823 0.116 0.000 0.895 461 V HN 0.616 nan 8.190 nan 0.000 0.490 462 P HA 0.184 nan 4.420 nan 0.000 0.272 462 P C -0.632 176.530 177.300 -0.230 0.000 1.240 462 P CA -0.147 62.697 63.100 -0.426 0.000 0.791 462 P CB 0.020 31.275 31.700 -0.742 0.000 0.978 463 Y N -2.435 117.783 120.300 -0.137 0.000 3.125 463 Y HA -0.150 4.355 4.550 -0.075 0.000 0.200 463 Y C -1.749 174.118 175.900 -0.055 0.000 1.373 463 Y CA -0.451 57.608 58.100 -0.069 0.000 1.180 463 Y CB -2.873 35.533 38.460 -0.090 0.000 1.381 463 Y HN 0.375 nan 8.280 nan 0.000 0.501 464 P HA 0.135 nan 4.420 nan 0.000 0.258 464 P C 1.194 178.513 177.300 0.032 0.000 1.172 464 P CA 2.256 65.370 63.100 0.023 0.000 0.762 464 P CB 0.526 32.230 31.700 0.006 0.000 0.764 465 G N 2.341 111.157 108.800 0.026 0.000 2.176 465 G HA2 -0.276 3.643 3.960 -0.069 0.000 0.253 465 G HA3 -0.276 3.643 3.960 -0.069 0.000 0.253 465 G C 0.097 174.997 174.900 0.001 0.000 0.979 465 G CA -0.133 44.974 45.100 0.011 0.000 0.641 465 G HN 0.467 nan 8.290 nan 0.000 0.530 466 M N 0.577 120.185 119.600 0.012 0.000 2.367 466 M HA 0.619 5.057 4.480 -0.069 0.000 0.339 466 M C 0.410 176.698 176.300 -0.020 0.000 1.177 466 M CA -0.678 54.609 55.300 -0.022 0.000 1.068 466 M CB 2.150 34.723 32.600 -0.044 0.000 1.602 466 M HN -0.071 nan 8.290 nan 0.000 0.457 467 V N 2.588 122.474 119.914 -0.046 0.000 2.716 467 V HA 0.150 4.229 4.120 -0.069 0.000 0.304 467 V C 0.981 177.038 176.094 -0.061 0.000 1.053 467 V CA -0.400 61.880 62.300 -0.034 0.000 0.984 467 V CB 1.696 33.500 31.823 -0.031 0.000 1.021 467 V HN 0.857 nan 8.190 nan 0.000 0.467 468 N N 2.250 120.927 118.700 -0.039 0.000 2.069 468 N HA -0.220 4.478 4.740 -0.069 0.000 0.196 468 N C 1.713 177.166 175.510 -0.094 0.000 1.024 468 N CA 1.750 54.766 53.050 -0.057 0.000 0.869 468 N CB -0.421 38.056 38.487 -0.017 0.000 1.035 468 N HN 0.533 nan 8.380 nan 0.000 0.434 469 R N 1.020 121.474 120.500 -0.076 0.000 2.148 469 R HA 0.062 4.360 4.340 -0.069 0.000 0.223 469 R C 1.896 178.133 176.300 -0.105 0.000 1.088 469 R CA 0.917 56.968 56.100 -0.082 0.000 0.985 469 R CB -0.078 30.186 30.300 -0.060 0.000 0.880 469 R HN 0.352 nan 8.270 nan 0.000 0.451 470 E N -0.806 119.326 120.200 -0.114 0.000 2.208 470 E HA -0.102 4.206 4.350 -0.069 0.000 0.193 470 E C 1.434 177.912 176.600 -0.203 0.000 0.988 470 E CA 0.929 57.246 56.400 -0.138 0.000 0.828 470 E CB 0.299 29.924 29.700 -0.124 0.000 0.763 470 E HN 0.158 nan 8.360 nan 0.000 0.478 471 V N 1.174 120.939 119.914 -0.249 0.000 2.379 471 V HA -0.211 3.867 4.120 -0.069 0.000 0.245 471 V C 2.305 178.206 176.094 -0.322 0.000 1.044 471 V CA 0.827 62.877 62.300 -0.417 0.000 1.036 471 V CB -0.311 31.176 31.823 -0.560 0.000 0.664 471 V HN 0.342 nan 8.190 nan 0.000 0.453 472 L N 0.344 121.433 121.223 -0.224 0.000 1.970 472 L HA -0.190 4.108 4.340 -0.069 0.000 0.212 472 L C 2.405 179.194 176.870 -0.134 0.000 1.071 472 L CA 2.244 56.980 54.840 -0.174 0.000 0.751 472 L CB -1.577 40.395 42.059 -0.145 0.000 0.889 472 L HN 0.390 nan 8.230 nan 0.000 0.432 473 D N -0.816 119.513 120.400 -0.118 0.000 2.104 473 D HA -0.191 4.407 4.640 -0.069 0.000 0.194 473 D C 2.267 178.526 176.300 -0.068 0.000 0.994 473 D CA 0.930 54.879 54.000 -0.084 0.000 0.830 473 D CB -0.128 40.625 40.800 -0.078 0.000 0.959 473 D HN 0.368 nan 8.370 nan 0.000 0.452 474 Q N 0.286 120.028 119.800 -0.097 0.000 2.119 474 Q HA -0.045 4.253 4.340 -0.069 0.000 0.201 474 Q C 2.511 178.548 176.000 0.062 0.000 0.972 474 Q CA 0.495 56.267 55.803 -0.053 0.000 0.847 474 Q CB -0.286 28.337 28.738 -0.192 0.000 0.903 474 Q HN 0.225 nan 8.270 nan 0.000 0.433 475 V N 1.453 121.376 119.914 0.016 0.000 2.379 475 V HA -0.186 3.893 4.120 -0.069 0.000 0.245 475 V C 2.202 178.335 176.094 0.065 0.000 1.044 475 V CA 1.416 63.766 62.300 0.083 0.000 1.036 475 V CB -0.340 31.499 31.823 0.026 0.000 0.664 475 V HN 0.226 nan 8.190 nan 0.000 0.453 476 E N 0.746 120.946 120.200 -0.000 0.000 2.171 476 E HA -0.215 4.094 4.350 -0.069 0.000 0.197 476 E C 2.299 178.919 176.600 0.032 0.000 0.997 476 E CA 1.824 58.225 56.400 0.001 0.000 0.810 476 E CB -0.314 29.368 29.700 -0.029 0.000 0.738 476 E HN 0.653 nan 8.360 nan 0.000 0.467 477 R N 0.047 120.572 120.500 0.041 0.000 2.335 477 R HA 0.261 4.559 4.340 -0.069 0.000 0.223 477 R C 1.559 177.910 176.300 0.085 0.000 0.940 477 R CA 1.109 57.241 56.100 0.054 0.000 1.086 477 R CB -0.914 29.411 30.300 0.042 0.000 1.073 477 R HN 0.305 nan 8.270 nan 0.000 0.504 478 G N -1.386 107.479 108.800 0.108 0.000 2.141 478 G HA2 -0.292 3.627 3.960 -0.069 0.000 0.242 478 G HA3 -0.292 3.627 3.960 -0.069 0.000 0.242 478 G C 0.128 175.116 174.900 0.145 0.000 0.982 478 G CA 0.191 45.363 45.100 0.120 0.000 0.662 478 G HN 0.864 nan 8.290 nan 0.000 0.527 479 Y N 2.119 122.453 120.300 0.058 0.000 2.578 479 Y HA 0.538 5.045 4.550 -0.072 0.000 0.339 479 Y C 0.691 176.649 175.900 0.097 0.000 1.231 479 Y CA 0.024 58.166 58.100 0.069 0.000 1.461 479 Y CB 0.515 39.004 38.460 0.047 0.000 1.323 479 Y HN 0.250 nan 8.280 nan 0.000 0.590 480 R N 6.025 126.132 120.500 -0.655 0.000 2.626 480 R HA 0.274 4.572 4.340 -0.069 0.000 0.274 480 R C -0.975 174.905 176.300 -0.700 0.000 1.031 480 R CA -1.060 54.775 56.100 -0.442 0.000 0.898 480 R CB 1.720 31.996 30.300 -0.040 0.000 1.222 480 R HN 0.860 nan 8.270 nan 0.000 0.455 481 M N 4.248 123.573 119.600 -0.458 0.000 2.248 481 M HA 0.028 4.467 4.480 -0.069 0.000 0.343 481 M C -1.586 174.711 176.300 -0.004 0.000 1.243 481 M CA -0.382 54.772 55.300 -0.244 0.000 1.025 481 M CB 0.055 32.485 32.600 -0.283 0.000 1.759 481 M HN 0.194 nan 8.290 nan 0.000 0.452 482 P HA 0.014 nan 4.420 nan 0.000 0.275 482 P C -0.584 176.404 177.300 -0.519 0.000 1.270 482 P CA -0.626 62.353 63.100 -0.202 0.000 0.791 482 P CB 0.373 32.003 31.700 -0.118 0.000 1.089 483 C N 1.726 120.506 119.300 -0.867 0.000 2.638 483 C HA 0.187 4.606 4.460 -0.069 0.000 0.410 483 C C -1.895 172.937 174.990 -0.264 0.000 1.404 483 C CA -0.984 57.617 59.018 -0.694 0.000 1.651 483 C CB -1.717 25.757 27.740 -0.443 0.000 2.495 483 C HN 0.388 nan 8.230 nan 0.000 0.606 484 P HA 0.185 nan 4.420 nan 0.000 0.267 484 P C -2.459 174.810 177.300 -0.052 0.000 1.200 484 P CA -0.539 62.516 63.100 -0.076 0.000 0.772 484 P CB -0.144 31.530 31.700 -0.043 0.000 0.855 485 P HA -0.059 nan 4.420 nan 0.000 0.262 485 P C 0.191 177.494 177.300 0.006 0.000 1.182 485 P CA 0.743 63.834 63.100 -0.015 0.000 0.761 485 P CB 0.006 31.699 31.700 -0.011 0.000 0.795 486 E N -1.784 118.428 120.200 0.019 0.000 3.799 486 E HA -0.269 4.040 4.350 -0.069 0.000 0.320 486 E C 0.112 176.759 176.600 0.078 0.000 0.760 486 E CA 0.483 56.913 56.400 0.050 0.000 1.153 486 E CB -1.678 28.055 29.700 0.056 0.000 1.589 486 E HN 0.522 nan 8.360 nan 0.000 0.448 487 C N 1.992 121.323 119.300 0.051 0.000 2.514 487 C HA 0.365 4.784 4.460 -0.069 0.000 0.392 487 C C -2.090 172.953 174.990 0.088 0.000 1.294 487 C CA -1.712 57.346 59.018 0.067 0.000 1.957 487 C CB -0.132 27.622 27.740 0.024 0.000 2.541 487 C HN 0.032 nan 8.230 nan 0.000 0.569 488 P HA 0.126 nan 4.420 nan 0.000 0.268 488 P C 0.538 177.919 177.300 0.134 0.000 1.204 488 P CA 0.435 63.628 63.100 0.154 0.000 0.768 488 P CB 0.508 32.344 31.700 0.228 0.000 0.842 489 E N 2.961 123.225 120.200 0.107 0.000 2.169 489 E HA -0.269 4.040 4.350 -0.069 0.000 0.202 489 E C 1.677 178.360 176.600 0.138 0.000 1.016 489 E CA 2.454 58.924 56.400 0.116 0.000 0.817 489 E CB -0.732 29.020 29.700 0.086 0.000 0.736 489 E HN 0.488 nan 8.360 nan 0.000 0.462 490 S N -0.241 115.551 115.700 0.153 0.000 2.382 490 S HA -0.144 4.284 4.470 -0.069 0.000 0.228 490 S C 2.174 176.920 174.600 0.244 0.000 1.027 490 S CA 1.136 59.454 58.200 0.197 0.000 0.991 490 S CB -0.563 62.773 63.200 0.226 0.000 0.823 490 S HN 0.370 nan 8.310 nan 0.000 0.469 491 L N 0.964 122.335 121.223 0.247 0.000 2.093 491 L HA -0.121 4.178 4.340 -0.069 0.000 0.208 491 L C 2.903 179.773 176.870 0.000 0.000 1.085 491 L CA 1.998 56.906 54.840 0.114 0.000 0.755 491 L CB -0.667 41.392 42.059 -0.001 0.000 0.904 491 L HN 0.598 nan 8.230 nan 0.000 0.435 492 H N -0.570 118.456 119.070 -0.073 0.000 2.421 492 H HA -0.248 4.265 4.556 -0.071 0.000 0.298 492 H C 1.717 176.915 175.328 -0.217 0.000 1.087 492 H CA 1.928 57.888 56.048 -0.147 0.000 1.330 492 H CB 0.265 29.981 29.762 -0.077 0.000 1.388 492 H HN 0.489 nan 8.280 nan 0.000 0.526 493 D N 0.064 120.349 120.400 -0.191 0.000 2.144 493 D HA -0.148 4.450 4.640 -0.069 0.000 0.200 493 D C 2.371 178.445 176.300 -0.378 0.000 0.978 493 D CA 0.610 54.443 54.000 -0.280 0.000 0.833 493 D CB -0.110 40.618 40.800 -0.120 0.000 0.961 493 D HN 0.297 nan 8.370 nan 0.000 0.470 494 L N -0.047 120.963 121.223 -0.354 0.000 2.083 494 L HA -0.059 4.240 4.340 -0.069 0.000 0.209 494 L C 2.215 178.748 176.870 -0.561 0.000 1.083 494 L CA 1.438 56.003 54.840 -0.458 0.000 0.752 494 L CB -0.376 41.431 42.059 -0.421 0.000 0.899 494 L HN 0.193 nan 8.230 nan 0.000 0.433 495 M N -2.151 117.039 119.600 -0.683 0.000 2.067 495 M HA -0.288 4.150 4.480 -0.069 0.000 0.260 495 M C 2.404 177.743 176.300 -1.602 0.000 1.069 495 M CA 2.008 56.579 55.300 -1.214 0.000 1.117 495 M CB -0.837 31.030 32.600 -1.222 0.000 1.334 495 M HN 0.310 nan 8.290 nan 0.000 0.407 496 C N 0.455 119.078 119.300 -1.129 0.000 2.403 496 C HA -0.171 4.247 4.460 -0.069 0.000 0.282 496 C C 2.652 177.340 174.990 -0.503 0.000 1.297 496 C CA 0.991 59.586 59.018 -0.704 0.000 1.785 496 C CB -1.306 26.118 27.740 -0.527 0.000 1.963 496 C HN 0.571 nan 8.230 nan 0.000 0.507 497 Q N -1.200 118.292 119.800 -0.514 0.000 2.187 497 Q HA -0.118 4.180 4.340 -0.069 0.000 0.199 497 Q C 2.242 178.018 176.000 -0.373 0.000 0.957 497 Q CA 1.458 57.033 55.803 -0.380 0.000 0.857 497 Q CB -0.202 28.309 28.738 -0.378 0.000 0.929 497 Q HN 0.709 nan 8.270 nan 0.000 0.453 498 C N -0.379 118.604 119.300 -0.528 0.000 2.448 498 C HA -0.067 4.352 4.460 -0.069 0.000 0.280 498 C C 1.073 175.871 174.990 -0.319 0.000 1.398 498 C CA -0.045 58.716 59.018 -0.428 0.000 1.774 498 C CB -0.703 26.748 27.740 -0.480 0.000 1.888 498 C HN 0.614 nan 8.230 nan 0.000 0.519 499 W N 1.393 122.416 121.300 -0.462 0.000 3.067 499 W HA 0.350 4.959 4.660 -0.084 0.000 0.417 499 W C 0.595 177.024 176.519 -0.149 0.000 1.029 499 W CA -1.134 55.770 57.345 -0.734 0.000 1.992 499 W CB -1.127 27.699 29.460 -1.057 0.000 1.122 499 W HN 0.308 nan 8.180 nan 0.000 0.681 500 R N 0.911 121.479 120.500 0.114 0.000 2.623 500 R HA 0.195 4.493 4.340 -0.069 0.000 0.271 500 R C 1.805 178.261 176.300 0.260 0.000 1.043 500 R CA 0.788 56.968 56.100 0.134 0.000 1.083 500 R CB 0.488 30.806 30.300 0.030 0.000 0.974 500 R HN 0.044 nan 8.270 nan 0.000 0.436 501 K N 1.726 122.246 120.400 0.200 0.000 2.152 501 K HA -0.116 4.162 4.320 -0.069 0.000 0.206 501 K C 0.891 177.564 176.600 0.123 0.000 1.048 501 K CA 2.162 58.556 56.287 0.178 0.000 0.933 501 K CB -1.034 31.535 32.500 0.114 0.000 0.721 501 K HN 0.879 nan 8.250 nan 0.000 0.447 502 D N 1.305 121.759 120.400 0.090 0.000 2.411 502 D HA 0.434 5.032 4.640 -0.069 0.000 0.225 502 D C -1.651 174.683 176.300 0.057 0.000 1.156 502 D CA -1.361 52.671 54.000 0.053 0.000 0.874 502 D CB 0.656 41.471 40.800 0.024 0.000 1.034 502 D HN 0.168 nan 8.370 nan 0.000 0.502 503 P HA -0.209 nan 4.420 nan 0.000 0.218 503 P C 1.755 179.073 177.300 0.029 0.000 1.154 503 P CA 2.462 65.601 63.100 0.064 0.000 0.872 503 P CB 0.257 31.982 31.700 0.041 0.000 0.790 504 E N -0.178 120.028 120.200 0.009 0.000 2.358 504 E HA -0.142 4.167 4.350 -0.069 0.000 0.195 504 E C 1.694 178.271 176.600 -0.038 0.000 1.010 504 E CA 0.802 57.194 56.400 -0.013 0.000 0.856 504 E CB -1.029 28.664 29.700 -0.012 0.000 0.795 504 E HN 0.295 nan 8.360 nan 0.000 0.504 505 E N -0.226 119.953 120.200 -0.034 0.000 2.502 505 E HA 0.094 4.403 4.350 -0.069 0.000 0.194 505 E C 0.242 176.778 176.600 -0.107 0.000 1.062 505 E CA 0.045 56.406 56.400 -0.066 0.000 0.867 505 E CB 0.052 29.724 29.700 -0.048 0.000 0.888 505 E HN 0.352 nan 8.360 nan 0.000 0.510 506 R N 1.553 121.999 120.500 -0.091 0.000 2.441 506 R HA 0.175 4.474 4.340 -0.069 0.000 0.284 506 R C -2.131 174.039 176.300 -0.218 0.000 1.070 506 R CA -1.515 54.502 56.100 -0.137 0.000 1.047 506 R CB 0.463 30.732 30.300 -0.052 0.000 1.016 506 R HN -0.055 nan 8.270 nan 0.000 0.477 507 P HA 0.027 nan 4.420 nan 0.000 0.273 507 P C -0.473 176.635 177.300 -0.319 0.000 1.250 507 P CA -0.410 62.457 63.100 -0.389 0.000 0.793 507 P CB 0.440 31.808 31.700 -0.552 0.000 1.011 508 T N -2.626 111.798 114.554 -0.217 0.000 2.816 508 T HA 0.248 4.557 4.350 -0.069 0.000 0.282 508 T C 0.990 175.558 174.700 -0.220 0.000 0.993 508 T CA -0.112 61.894 62.100 -0.158 0.000 0.994 508 T CB -0.071 68.790 68.868 -0.012 0.000 1.025 508 T HN 0.085 nan 8.240 nan 0.000 0.529 509 F N 0.918 120.836 119.950 -0.054 0.000 2.163 509 F HA 0.136 4.627 4.527 -0.060 0.000 0.297 509 F C 3.165 178.931 175.800 -0.057 0.000 1.094 509 F CA 1.675 59.602 58.000 -0.122 0.000 1.290 509 F CB -1.267 37.648 39.000 -0.142 0.000 1.017 509 F HN 0.879 nan 8.300 nan 0.000 0.483 510 E N 0.021 120.316 120.200 0.158 0.000 2.065 510 E HA -0.365 3.943 4.350 -0.069 0.000 0.201 510 E C 1.994 178.658 176.600 0.106 0.000 1.016 510 E CA 2.038 58.507 56.400 0.115 0.000 0.818 510 E CB -1.999 27.762 29.700 0.102 0.000 0.749 510 E HN 0.668 nan 8.360 nan 0.000 0.453 511 Y N 0.526 120.818 120.300 -0.014 0.000 2.165 511 Y HA -0.122 4.385 4.550 -0.073 0.000 0.286 511 Y C 2.343 178.240 175.900 -0.005 0.000 1.155 511 Y CA 2.023 60.112 58.100 -0.018 0.000 1.164 511 Y CB -0.129 38.291 38.460 -0.067 0.000 0.978 511 Y HN 0.216 nan 8.280 nan 0.000 0.513 512 L N 0.063 121.365 121.223 0.132 0.000 2.056 512 L HA -0.222 4.076 4.340 -0.069 0.000 0.207 512 L C 2.698 179.618 176.870 0.083 0.000 1.078 512 L CA 1.691 56.566 54.840 0.058 0.000 0.749 512 L CB -0.722 41.224 42.059 -0.189 0.000 0.901 512 L HN 0.314 nan 8.230 nan 0.000 0.433 513 Q N 0.286 120.122 119.800 0.060 0.000 1.975 513 Q HA -0.288 4.010 4.340 -0.069 0.000 0.205 513 Q C 2.309 178.347 176.000 0.063 0.000 0.990 513 Q CA 2.283 58.135 55.803 0.080 0.000 0.845 513 Q CB -0.203 28.583 28.738 0.080 0.000 0.913 513 Q HN 0.485 nan 8.270 nan 0.000 0.420 514 A N 0.311 123.141 122.820 0.017 0.000 1.892 514 A HA -0.233 4.045 4.320 -0.069 0.000 0.218 514 A C 1.927 179.489 177.584 -0.037 0.000 1.188 514 A CA 1.661 53.682 52.037 -0.027 0.000 0.631 514 A CB -1.183 17.773 19.000 -0.072 0.000 0.822 514 A HN 0.674 nan 8.150 nan 0.000 0.447 515 F N 0.236 120.035 119.950 -0.251 0.000 2.171 515 F HA -0.111 4.374 4.527 -0.071 0.000 0.300 515 F C 1.814 177.591 175.800 -0.038 0.000 1.090 515 F CA 1.723 59.602 58.000 -0.202 0.000 1.293 515 F CB -0.132 38.699 39.000 -0.281 0.000 1.013 515 F HN 0.148 nan 8.300 nan 0.000 0.486 516 L N -0.098 121.217 121.223 0.153 0.000 2.095 516 L HA -0.115 4.183 4.340 -0.069 0.000 0.204 516 L C 2.334 179.216 176.870 0.019 0.000 1.080 516 L CA 1.244 56.125 54.840 0.069 0.000 0.759 516 L CB -0.754 41.392 42.059 0.145 0.000 0.914 516 L HN 0.072 nan 8.230 nan 0.000 0.439 517 E N 0.206 120.427 120.200 0.036 0.000 2.085 517 E HA -0.233 4.075 4.350 -0.069 0.000 0.194 517 E C 1.129 177.738 176.600 0.016 0.000 0.994 517 E CA 1.413 57.837 56.400 0.040 0.000 0.801 517 E CB -0.067 29.655 29.700 0.036 0.000 0.743 517 E HN 0.448 nan 8.360 nan 0.000 0.453 518 D N -0.757 119.607 120.400 -0.059 0.000 2.339 518 D HA -0.043 4.555 4.640 -0.069 0.000 0.217 518 D C 1.160 177.350 176.300 -0.184 0.000 1.050 518 D CA 0.041 53.980 54.000 -0.100 0.000 0.856 518 D CB -0.117 40.602 40.800 -0.136 0.000 0.922 518 D HN 0.153 nan 8.370 nan 0.000 0.518 519 Y N 0.804 120.859 120.300 -0.409 0.000 2.062 519 Y HA -0.340 4.172 4.550 -0.064 0.000 0.276 519 Y C 1.484 177.024 175.900 -0.601 0.000 1.189 519 Y CA 1.794 59.477 58.100 -0.694 0.000 1.130 519 Y CB -0.484 37.471 38.460 -0.841 0.000 0.959 519 Y HN -0.062 nan 8.280 nan 0.000 0.499 520 F N -1.315 118.552 119.950 -0.139 0.000 2.748 520 F HA -0.051 4.433 4.527 -0.071 0.000 0.299 520 F C 2.151 177.864 175.800 -0.145 0.000 1.154 520 F CA 1.258 59.158 58.000 -0.166 0.000 1.446 520 F CB -0.476 38.492 39.000 -0.053 0.000 1.112 520 F HN -0.028 nan 8.300 nan 0.000 0.584 521 T N -2.068 112.464 114.554 -0.036 0.000 2.988 521 T HA -0.039 4.269 4.350 -0.069 0.000 0.240 521 T C 2.135 176.764 174.700 -0.117 0.000 1.014 521 T CA 1.188 63.261 62.100 -0.046 0.000 1.155 521 T CB -0.153 68.697 68.868 -0.030 0.000 0.872 521 T HN 0.048 nan 8.240 nan 0.000 0.440 522 S N 0.676 116.262 115.700 -0.190 0.000 2.439 522 S HA 0.039 4.467 4.470 -0.069 0.000 0.224 522 S C 2.006 176.455 174.600 -0.251 0.000 1.029 522 S CA 0.838 58.922 58.200 -0.193 0.000 0.946 522 S CB -0.029 63.048 63.200 -0.205 0.000 0.797 522 S HN 0.460 nan 8.310 nan 0.000 0.504 523 T N 0.510 114.806 114.554 -0.430 0.000 3.098 523 T HA 0.197 4.505 4.350 -0.069 0.000 0.246 523 T C 0.203 174.597 174.700 -0.511 0.000 0.983 523 T CA 0.167 61.958 62.100 -0.516 0.000 1.094 523 T CB 0.266 68.615 68.868 -0.865 0.000 1.035 523 T HN 0.066 nan 8.240 nan 0.000 0.456 524 E N 1.925 121.722 120.200 -0.671 0.000 3.568 524 E HA 0.209 4.518 4.350 -0.069 0.000 0.213 524 E C -2.181 174.372 176.600 -0.079 0.000 1.197 524 E CA -1.498 54.700 56.400 -0.337 0.000 1.126 524 E CB 1.396 30.896 29.700 -0.333 0.000 1.285 524 E HN 0.306 nan 8.360 nan 0.000 0.418 525 P HA -0.096 nan 4.420 nan 0.000 0.230 525 P C 0.893 178.237 177.300 0.074 0.000 1.158 525 P CA 0.938 64.053 63.100 0.025 0.000 0.769 525 P CB 0.247 31.939 31.700 -0.014 0.000 0.807 526 Q N -0.879 118.964 119.800 0.072 0.000 2.189 526 Q HA 0.104 4.402 4.340 -0.069 0.000 0.221 526 Q C 0.149 176.209 176.000 0.099 0.000 0.848 526 Q CA -0.815 55.027 55.803 0.065 0.000 1.007 526 Q CB -1.345 27.409 28.738 0.026 0.000 1.116 526 Q HN 0.340 nan 8.270 nan 0.000 0.481 527 Y N 1.434 121.784 120.300 0.084 0.000 2.810 527 Y HA 0.270 4.779 4.550 -0.067 0.000 0.332 527 Y C 0.015 175.962 175.900 0.080 0.000 1.243 527 Y CA 0.565 58.746 58.100 0.134 0.000 1.537 527 Y CB 0.628 39.279 38.460 0.319 0.000 1.265 527 Y HN 0.333 nan 8.280 nan 0.000 0.572 528 Q N 8.402 127.724 119.800 -0.797 0.000 2.292 528 Q HA 0.452 4.750 4.340 -0.069 0.000 0.270 528 Q C -2.563 172.948 176.000 -0.816 0.000 1.024 528 Q CA -2.291 53.075 55.803 -0.729 0.000 0.768 528 Q CB 1.592 30.157 28.738 -0.290 0.000 1.250 528 Q HN 0.521 nan 8.270 nan 0.000 0.447 529 P HA 0.115 nan 4.420 nan 0.000 0.266 529 P C -0.371 176.859 177.300 -0.117 0.000 1.186 529 P CA 0.177 63.132 63.100 -0.241 0.000 0.767 529 P CB 0.765 32.426 31.700 -0.065 0.000 0.820 530 G N -0.215 108.580 108.800 -0.008 0.000 3.251 530 G HA2 0.501 4.420 3.960 -0.069 0.000 0.248 530 G HA3 0.501 4.420 3.960 -0.069 0.000 0.248 530 G C 0.978 175.888 174.900 0.017 0.000 1.320 530 G CA 0.211 45.311 45.100 0.000 0.000 0.982 530 G HN 0.396 nan 8.290 nan 0.000 0.575 531 E N -0.193 120.014 120.200 0.013 0.000 2.038 531 E HA -0.170 4.139 4.350 -0.069 0.000 0.195 531 E C 1.853 178.461 176.600 0.014 0.000 1.000 531 E CA 1.999 58.405 56.400 0.009 0.000 0.803 531 E CB -0.614 29.087 29.700 0.002 0.000 0.750 531 E HN 0.503 nan 8.360 nan 0.000 0.448 532 N N -1.504 117.209 118.700 0.022 0.000 2.460 532 N HA 0.244 4.942 4.740 -0.069 0.000 0.193 532 N C 0.523 176.062 175.510 0.049 0.000 1.080 532 N CA 0.100 53.161 53.050 0.019 0.000 0.869 532 N CB 1.069 39.560 38.487 0.006 0.000 1.201 532 N HN 0.287 nan 8.380 nan 0.000 0.457 533 L N 0.000 121.274 121.223 0.084 0.000 2.949 533 L HA 0.000 4.298 4.340 -0.069 0.000 0.249 533 L CA 0.000 54.923 54.840 0.138 0.000 0.813 533 L CB 0.000 42.135 42.059 0.127 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502