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 3en6_1_A DATA FIRST_RESID 260 DATA SEQUENCE WEIPRESLRL EVKLGQXXXG EVWMGTWNGT TRVAIKTLXX XXXXXXXXXX DATA SEQUENCE XXQVMKKLRH EKLVQLYAVV SEEPIYIVTE YMSKGSLLDF LKGEMGKYLR DATA SEQUENCE LPQLVDMAAQ IASGMAYVER MNYVHRDLRA ANILVGENLV CKVAXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXPIKWT APEAALYGRF TIKSDVWSFG ILLTELTTKG DATA SEQUENCE RVPYPGMVNR EVLDQVERGY RMPCPPECPE SLHDLMCQCW RKDPEERPTF DATA SEQUENCE EYLQAFLEDY FTSTEPQYQP GENL 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 260 W HA 0.000 nan 4.660 nan 0.000 0.303 260 W C 0.000 176.541 176.519 0.037 0.000 1.175 260 W CA 0.000 57.373 57.345 0.046 0.000 1.226 260 W CB 0.000 29.476 29.460 0.026 0.000 1.126 261 E N 2.716 123.057 120.200 0.236 0.000 2.354 261 E HA 0.440 4.772 4.350 -0.030 0.000 0.269 261 E C -0.016 176.669 176.600 0.142 0.000 1.036 261 E CA 0.049 56.542 56.400 0.155 0.000 0.876 261 E CB 1.125 30.893 29.700 0.114 0.000 1.009 261 E HN 0.291 nan 8.360 nan 0.000 0.416 262 I N -0.988 119.652 120.570 0.117 0.000 2.969 262 I HA 0.590 4.742 4.170 -0.030 0.000 0.307 262 I C -2.713 173.451 176.117 0.079 0.000 1.149 262 I CA -2.809 58.577 61.300 0.143 0.000 1.008 262 I CB 2.156 40.288 38.000 0.221 0.000 1.232 262 I HN 0.108 nan 8.210 nan 0.000 0.435 263 P HA 0.416 nan 4.420 nan 0.000 0.277 263 P C -0.079 177.210 177.300 -0.019 0.000 1.240 263 P CA -0.525 62.590 63.100 0.026 0.000 0.798 263 P CB 0.864 32.581 31.700 0.028 0.000 0.979 264 R N 1.486 121.942 120.500 -0.072 0.000 2.127 264 R HA -0.151 4.171 4.340 -0.030 0.000 0.238 264 R C 1.705 177.922 176.300 -0.139 0.000 1.134 264 R CA 1.343 57.343 56.100 -0.165 0.000 0.975 264 R CB -0.202 29.995 30.300 -0.172 0.000 0.865 264 R HN 0.637 nan 8.270 nan 0.000 0.447 265 E N 0.633 120.792 120.200 -0.068 0.000 2.502 265 E HA -0.067 4.265 4.350 -0.030 0.000 0.194 265 E C 1.017 177.611 176.600 -0.011 0.000 1.062 265 E CA 1.073 57.444 56.400 -0.048 0.000 0.867 265 E CB 0.152 29.833 29.700 -0.033 0.000 0.888 265 E HN 0.276 nan 8.360 nan 0.000 0.510 266 S N 0.349 116.068 115.700 0.032 0.000 2.562 266 S HA 0.140 4.592 4.470 -0.030 0.000 0.221 266 S C 0.933 175.638 174.600 0.174 0.000 0.975 266 S CA -0.271 58.001 58.200 0.120 0.000 0.918 266 S CB -0.238 63.102 63.200 0.232 0.000 0.772 266 S HN 0.158 nan 8.310 nan 0.000 0.531 267 L N 2.048 123.301 121.223 0.050 0.000 2.298 267 L HA 0.652 4.974 4.340 -0.030 0.000 0.284 267 L C 0.375 177.221 176.870 -0.039 0.000 1.013 267 L CA -0.647 54.203 54.840 0.017 0.000 0.824 267 L CB 1.513 43.505 42.059 -0.111 0.000 1.221 267 L HN 0.233 nan 8.230 nan 0.000 0.418 268 R N 3.950 124.451 120.500 0.001 0.000 2.229 268 R HA 0.621 4.943 4.340 -0.030 0.000 0.332 268 R C -1.007 175.274 176.300 -0.032 0.000 0.989 268 R CA -0.601 55.482 56.100 -0.029 0.000 0.842 268 R CB 0.650 30.948 30.300 -0.002 0.000 1.119 268 R HN 0.483 nan 8.270 nan 0.000 0.456 269 L N 2.864 124.017 121.223 -0.117 0.000 2.283 269 L HA 0.282 4.604 4.340 -0.030 0.000 0.287 269 L C 1.030 177.921 176.870 0.034 0.000 1.073 269 L CA 0.245 54.990 54.840 -0.158 0.000 0.822 269 L CB 1.444 43.097 42.059 -0.676 0.000 1.186 269 L HN 0.894 nan 8.230 nan 0.000 0.436 270 E N 1.610 121.966 120.200 0.261 0.000 2.152 270 E HA 0.192 4.524 4.350 -0.030 0.000 0.195 270 E C -0.469 176.363 176.600 0.386 0.000 0.934 270 E CA 0.371 56.925 56.400 0.257 0.000 0.869 270 E CB 0.672 30.445 29.700 0.121 0.000 0.842 270 E HN 0.301 nan 8.360 nan 0.000 0.472 271 V N 1.611 121.739 119.914 0.357 0.000 2.588 271 V HA 0.221 4.323 4.120 -0.030 0.000 0.304 271 V C -0.589 175.354 176.094 -0.252 0.000 1.042 271 V CA -1.016 61.334 62.300 0.084 0.000 0.877 271 V CB 1.774 33.610 31.823 0.022 0.000 0.996 271 V HN 0.029 nan 8.190 nan 0.000 0.425 272 K N 3.311 123.207 120.400 -0.840 0.000 2.322 272 K HA 0.429 4.731 4.320 -0.030 0.000 0.283 272 K C 0.243 176.516 176.600 -0.544 0.000 1.042 272 K CA -0.186 55.336 56.287 -1.276 0.000 0.958 272 K CB 0.692 32.404 32.500 -1.313 0.000 0.984 272 K HN 0.669 nan 8.250 nan 0.000 0.473 273 L N 2.487 123.456 121.223 -0.422 0.000 2.672 273 L HA 0.351 4.673 4.340 -0.030 0.000 0.236 273 L C 0.802 177.582 176.870 -0.150 0.000 1.092 273 L CA -0.038 54.694 54.840 -0.180 0.000 0.887 273 L CB 0.955 42.981 42.059 -0.055 0.000 1.168 273 L HN 0.900 nan 8.230 nan 0.000 0.502 274 G N -0.792 107.893 108.800 -0.193 0.000 2.368 274 G HA2 0.343 4.285 3.960 -0.030 0.000 0.293 274 G HA3 0.343 4.285 3.960 -0.030 0.000 0.293 274 G C -1.852 172.987 174.900 -0.102 0.000 1.467 274 G CA -0.521 44.506 45.100 -0.121 0.000 0.804 274 G HN -0.172 nan 8.290 nan 0.000 0.535 280 E N -1.577 118.646 120.200 0.038 0.000 2.408 280 E HA 0.596 4.928 4.350 -0.030 0.000 0.275 280 E C -1.338 175.341 176.600 0.131 0.000 0.935 280 E CA -0.904 55.551 56.400 0.092 0.000 0.775 280 E CB 3.130 32.968 29.700 0.231 0.000 1.277 280 E HN 0.373 nan 8.360 nan 0.000 0.455 281 V N 1.266 121.220 119.914 0.066 0.000 2.444 281 V HA 0.475 4.576 4.120 -0.030 0.000 0.294 281 V C -1.179 174.943 176.094 0.045 0.000 1.022 281 V CA -0.843 61.514 62.300 0.094 0.000 0.850 281 V CB 0.424 32.258 31.823 0.019 0.000 0.992 281 V HN 0.589 nan 8.190 nan 0.000 0.426 282 W N 3.185 124.504 121.300 0.032 0.000 2.799 282 W HA 0.718 5.359 4.660 -0.032 0.000 0.349 282 W C 0.031 176.578 176.519 0.047 0.000 1.100 282 W CA -0.822 56.547 57.345 0.041 0.000 1.174 282 W CB 1.876 31.362 29.460 0.043 0.000 1.427 282 W HN 0.369 nan 8.180 nan 0.000 0.547 283 M N 2.290 122.047 119.600 0.261 0.000 2.209 283 M HA 0.659 5.121 4.480 -0.030 0.000 0.355 283 M C 0.003 176.370 176.300 0.112 0.000 1.171 283 M CA 0.209 55.557 55.300 0.081 0.000 1.069 283 M CB 0.649 33.193 32.600 -0.092 0.000 1.622 283 M HN 0.652 nan 8.290 nan 0.000 0.459 284 G N 2.354 111.174 108.800 0.033 0.000 2.870 284 G HA2 0.636 4.578 3.960 -0.030 0.000 0.299 284 G HA3 0.636 4.578 3.960 -0.030 0.000 0.299 284 G C -1.662 173.263 174.900 0.042 0.000 1.324 284 G CA -0.373 44.763 45.100 0.060 0.000 0.808 284 G HN 0.551 nan 8.290 nan 0.000 0.535 285 T N -0.013 114.586 114.554 0.076 0.000 2.863 285 T HA 0.499 4.831 4.350 -0.030 0.000 0.285 285 T C -1.887 172.942 174.700 0.215 0.000 1.009 285 T CA -0.154 62.014 62.100 0.114 0.000 0.989 285 T CB 1.953 70.860 68.868 0.065 0.000 1.004 285 T HN 0.482 nan 8.240 nan 0.000 0.455 286 W N 3.101 124.416 121.300 0.025 0.000 2.600 286 W HA 0.420 5.064 4.660 -0.027 0.000 0.325 286 W C 0.019 176.540 176.519 0.003 0.000 1.034 286 W CA -1.643 55.718 57.345 0.027 0.000 1.226 286 W CB -0.426 29.079 29.460 0.075 0.000 1.379 286 W HN 0.942 nan 8.180 nan 0.000 0.466 287 N N 3.694 122.386 118.700 -0.014 0.000 2.721 287 N HA -0.208 4.514 4.740 -0.030 0.000 0.249 287 N C 0.951 176.393 175.510 -0.113 0.000 1.072 287 N CA 0.944 53.881 53.050 -0.187 0.000 0.710 287 N CB -0.984 37.209 38.487 -0.491 0.000 0.993 287 N HN 1.070 nan 8.380 nan 0.000 0.547 288 G N -1.874 106.908 108.800 -0.029 0.000 2.416 288 G HA2 -0.218 3.724 3.960 -0.030 0.000 0.301 288 G HA3 -0.218 3.724 3.960 -0.030 0.000 0.301 288 G C 0.783 175.659 174.900 -0.039 0.000 0.985 288 G CA 1.777 46.863 45.100 -0.024 0.000 0.934 288 G HN 0.940 nan 8.290 nan 0.000 0.513 289 T N -2.961 111.568 114.554 -0.042 0.000 3.304 289 T HA 0.477 4.809 4.350 -0.030 0.000 0.269 289 T C 0.770 175.466 174.700 -0.007 0.000 0.895 289 T CA 1.423 63.492 62.100 -0.050 0.000 0.948 289 T CB 0.730 69.529 68.868 -0.115 0.000 1.242 289 T HN 0.535 nan 8.240 nan 0.000 0.522 290 T N 2.218 116.793 114.554 0.035 0.000 2.786 290 T HA 0.558 4.890 4.350 -0.030 0.000 0.283 290 T C -0.354 174.460 174.700 0.190 0.000 0.992 290 T CA -0.554 61.621 62.100 0.124 0.000 0.954 290 T CB 2.224 71.192 68.868 0.167 0.000 0.934 290 T HN 0.387 nan 8.240 nan 0.000 0.440 291 R N 2.346 122.937 120.500 0.152 0.000 2.543 291 R HA 0.505 4.827 4.340 -0.030 0.000 0.277 291 R C -0.278 176.147 176.300 0.207 0.000 1.074 291 R CA -0.155 56.001 56.100 0.092 0.000 1.076 291 R CB 0.232 30.532 30.300 -0.001 0.000 0.993 291 R HN 0.592 nan 8.270 nan 0.000 0.459 292 V N -0.275 119.721 119.914 0.136 0.000 3.216 292 V HA 0.813 4.914 4.120 -0.030 0.000 0.302 292 V C -1.050 175.126 176.094 0.137 0.000 1.286 292 V CA -1.189 61.232 62.300 0.201 0.000 1.048 292 V CB 1.770 33.734 31.823 0.235 0.000 1.081 292 V HN 0.866 nan 8.190 nan 0.000 0.442 293 A N 2.396 125.310 122.820 0.157 0.000 2.306 293 A HA 0.944 5.245 4.320 -0.030 0.000 0.314 293 A C -0.537 177.104 177.584 0.095 0.000 1.164 293 A CA -0.703 51.434 52.037 0.167 0.000 0.822 293 A CB 0.598 19.699 19.000 0.168 0.000 1.130 293 A HN 1.007 nan 8.150 nan 0.000 0.496 294 I N 1.456 122.114 120.570 0.147 0.000 2.468 294 I HA 0.486 4.637 4.170 -0.030 0.000 0.285 294 I C 0.406 176.616 176.117 0.154 0.000 1.039 294 I CA -0.535 60.851 61.300 0.143 0.000 1.074 294 I CB 1.755 39.861 38.000 0.177 0.000 1.228 294 I HN 0.704 nan 8.210 nan 0.000 0.436 295 K N 3.299 123.738 120.400 0.065 0.000 2.159 295 K HA 0.773 5.075 4.320 -0.030 0.000 0.266 295 K C -0.020 176.530 176.600 -0.085 0.000 0.975 295 K CA -0.617 55.682 56.287 0.021 0.000 0.865 295 K CB 1.245 33.733 32.500 -0.021 0.000 1.087 295 K HN 0.724 nan 8.250 nan 0.000 0.446 296 T N -2.624 111.855 114.554 -0.124 0.000 2.937 296 T HA 0.756 5.088 4.350 -0.030 0.000 0.283 296 T C 1.216 175.759 174.700 -0.262 0.000 1.012 296 T CA -0.112 61.771 62.100 -0.361 0.000 0.997 296 T CB 0.520 69.200 68.868 -0.313 0.000 1.136 296 T HN 1.400 nan 8.240 nan 0.000 0.551 313 V N 0.380 120.204 119.914 -0.151 0.000 2.379 313 V HA 0.179 4.281 4.120 -0.030 0.000 0.243 313 V C 2.419 178.384 176.094 -0.215 0.000 1.035 313 V CA 2.241 64.425 62.300 -0.193 0.000 1.035 313 V CB -0.448 31.235 31.823 -0.232 0.000 0.673 313 V HN 0.530 nan 8.190 nan 0.000 0.457 314 M N 0.749 120.213 119.600 -0.227 0.000 2.358 314 M HA -0.114 4.348 4.480 -0.030 0.000 0.264 314 M C 2.505 178.650 176.300 -0.258 0.000 1.064 314 M CA 1.958 57.123 55.300 -0.225 0.000 1.093 314 M CB -0.283 32.172 32.600 -0.242 0.000 1.401 314 M HN 0.606 nan 8.290 nan 0.000 0.440 315 K N 0.825 121.027 120.400 -0.330 0.000 2.155 315 K HA -0.044 4.258 4.320 -0.030 0.000 0.203 315 K C 2.069 178.701 176.600 0.053 0.000 1.052 315 K CA 1.821 57.932 56.287 -0.293 0.000 0.948 315 K CB -1.123 31.137 32.500 -0.401 0.000 0.728 315 K HN 0.533 nan 8.250 nan 0.000 0.448 316 K N 0.471 120.878 120.400 0.011 0.000 2.067 316 K HA 0.362 4.664 4.320 -0.030 0.000 0.203 316 K C 1.251 177.917 176.600 0.111 0.000 1.048 316 K CA 0.765 57.099 56.287 0.079 0.000 0.954 316 K CB -0.429 32.104 32.500 0.055 0.000 0.737 316 K HN 0.419 nan 8.250 nan 0.000 0.444 317 L N 1.510 122.762 121.223 0.048 0.000 2.360 317 L HA 0.362 4.684 4.340 -0.030 0.000 0.276 317 L C 0.337 177.319 176.870 0.187 0.000 1.121 317 L CA -0.487 54.464 54.840 0.185 0.000 0.845 317 L CB 1.081 43.179 42.059 0.065 0.000 1.143 317 L HN 0.368 nan 8.230 nan 0.000 0.452 318 R N 3.609 124.233 120.500 0.206 0.000 2.515 318 R HA 0.473 4.795 4.340 -0.030 0.000 0.291 318 R C -1.522 174.629 176.300 -0.248 0.000 1.046 318 R CA -0.601 55.516 56.100 0.028 0.000 0.914 318 R CB 1.215 31.575 30.300 0.099 0.000 1.191 318 R HN 0.687 nan 8.270 nan 0.000 0.435 319 H N 1.976 120.828 119.070 -0.363 0.000 3.094 319 H HA 0.100 4.638 4.556 -0.030 0.000 0.335 319 H C -0.030 175.164 175.328 -0.223 0.000 1.254 319 H CA 0.723 56.484 56.048 -0.479 0.000 1.240 319 H CB 1.975 31.177 29.762 -0.933 0.000 1.936 319 H HN 0.774 nan 8.280 nan 0.000 0.536 320 E N 2.848 122.731 120.200 -0.528 0.000 2.204 320 E HA -0.119 4.213 4.350 -0.030 0.000 0.195 320 E C 0.842 177.418 176.600 -0.041 0.000 0.990 320 E CA 1.250 57.512 56.400 -0.231 0.000 0.821 320 E CB -0.048 29.492 29.700 -0.265 0.000 0.750 320 E HN 0.370 nan 8.360 nan 0.000 0.477 321 K N -0.893 119.599 120.400 0.154 0.000 2.437 321 K HA 0.328 4.630 4.320 -0.030 0.000 0.205 321 K C -0.670 175.991 176.600 0.102 0.000 1.026 321 K CA -0.317 56.057 56.287 0.146 0.000 1.153 321 K CB 0.298 32.900 32.500 0.169 0.000 0.863 321 K HN 0.230 nan 8.250 nan 0.000 0.502 322 L N 0.792 122.067 121.223 0.088 0.000 2.329 322 L HA 0.273 4.595 4.340 -0.030 0.000 0.279 322 L C -0.281 176.589 176.870 0.000 0.000 1.014 322 L CA -0.849 54.009 54.840 0.030 0.000 0.814 322 L CB 1.899 43.974 42.059 0.028 0.000 1.257 322 L HN -0.215 nan 8.230 nan 0.000 0.424 323 V N 2.960 122.859 119.914 -0.025 0.000 2.540 323 V HA 0.047 4.149 4.120 -0.030 0.000 0.297 323 V C 0.310 176.362 176.094 -0.070 0.000 1.024 323 V CA -0.290 61.975 62.300 -0.058 0.000 1.105 323 V CB 0.671 32.446 31.823 -0.080 0.000 0.938 323 V HN 0.755 nan 8.190 nan 0.000 0.482 324 Q N 3.900 123.653 119.800 -0.078 0.000 2.279 324 Q HA 0.384 4.706 4.340 -0.030 0.000 0.256 324 Q C -0.773 175.144 176.000 -0.139 0.000 0.937 324 Q CA -0.370 55.415 55.803 -0.029 0.000 0.933 324 Q CB 1.311 30.119 28.738 0.117 0.000 1.189 324 Q HN 0.668 nan 8.270 nan 0.000 0.417 325 L N 5.431 126.617 121.223 -0.061 0.000 2.410 325 L HA 0.089 4.411 4.340 -0.030 0.000 0.273 325 L C -0.448 176.583 176.870 0.267 0.000 1.144 325 L CA 0.680 55.465 54.840 -0.092 0.000 0.863 325 L CB 0.197 42.075 42.059 -0.302 0.000 1.140 325 L HN 0.761 nan 8.230 nan 0.000 0.463 326 Y N 4.239 124.575 120.300 0.060 0.000 2.353 326 Y HA 0.589 5.127 4.550 -0.021 0.000 0.294 326 Y C 0.985 176.948 175.900 0.105 0.000 1.135 326 Y CA 0.020 58.175 58.100 0.093 0.000 1.176 326 Y CB -0.379 37.968 38.460 -0.187 0.000 1.124 326 Y HN 0.681 nan 8.280 nan 0.000 0.537 327 A N -0.959 121.905 122.820 0.073 0.000 2.586 327 A HA 0.716 5.018 4.320 -0.030 0.000 0.290 327 A C -1.837 175.729 177.584 -0.030 0.000 1.086 327 A CA -0.515 51.535 52.037 0.022 0.000 0.665 327 A CB 1.034 19.795 19.000 -0.399 0.000 1.279 327 A HN -0.184 nan 8.150 nan 0.000 0.423 328 V N -0.308 119.623 119.914 0.029 0.000 2.971 328 V HA 0.605 4.706 4.120 -0.030 0.000 0.309 328 V C -0.871 175.246 176.094 0.039 0.000 1.130 328 V CA -0.660 61.646 62.300 0.010 0.000 0.964 328 V CB 1.979 33.800 31.823 -0.004 0.000 1.029 328 V HN 0.830 nan 8.190 nan 0.000 0.427 329 V N 2.735 122.685 119.914 0.061 0.000 2.293 329 V HA 0.571 4.672 4.120 -0.030 0.000 0.275 329 V C 0.910 177.055 176.094 0.085 0.000 1.021 329 V CA 0.544 62.890 62.300 0.078 0.000 0.815 329 V CB 1.031 32.915 31.823 0.102 0.000 1.025 329 V HN 1.129 nan 8.190 nan 0.000 0.448 330 S N 3.012 118.745 115.700 0.056 0.000 2.552 330 S HA 0.641 5.093 4.470 -0.030 0.000 0.246 330 S C 0.588 175.207 174.600 0.033 0.000 1.019 330 S CA 0.412 58.633 58.200 0.036 0.000 1.045 330 S CB 0.038 63.255 63.200 0.028 0.000 0.784 330 S HN 0.932 nan 8.310 nan 0.000 0.453 331 E N 0.203 120.430 120.200 0.044 0.000 2.275 331 E HA 0.676 5.008 4.350 -0.030 0.000 0.270 331 E C -0.392 176.235 176.600 0.045 0.000 0.882 331 E CA -0.357 56.064 56.400 0.035 0.000 0.758 331 E CB -0.253 29.466 29.700 0.032 0.000 1.195 331 E HN 0.866 nan 8.360 nan 0.000 0.419 332 E N 2.096 122.312 120.200 0.026 0.000 2.568 332 E HA 0.353 4.685 4.350 -0.030 0.000 0.262 332 E C -2.018 174.608 176.600 0.044 0.000 0.961 332 E CA -0.533 55.879 56.400 0.021 0.000 0.945 332 E CB -0.845 28.857 29.700 0.004 0.000 0.924 332 E HN 0.473 nan 8.360 nan 0.000 0.467 333 P HA 0.275 nan 4.420 nan 0.000 0.276 333 P C -0.520 176.821 177.300 0.068 0.000 1.253 333 P CA -0.377 62.742 63.100 0.031 0.000 0.766 333 P CB 0.116 31.848 31.700 0.054 0.000 0.845 334 I N 1.312 121.852 120.570 -0.049 0.000 2.612 334 I HA 0.439 4.591 4.170 -0.030 0.000 0.295 334 I C -0.418 175.598 176.117 -0.168 0.000 1.011 334 I CA -0.627 60.672 61.300 -0.002 0.000 1.326 334 I CB 0.185 38.167 38.000 -0.030 0.000 1.427 334 I HN 0.207 nan 8.210 nan 0.000 0.537 335 Y N 4.505 124.776 120.300 -0.049 0.000 2.386 335 Y HA 0.663 5.195 4.550 -0.030 0.000 0.334 335 Y C -0.374 175.481 175.900 -0.075 0.000 1.002 335 Y CA -0.753 57.311 58.100 -0.060 0.000 1.068 335 Y CB 1.782 40.200 38.460 -0.070 0.000 1.203 335 Y HN 0.416 nan 8.280 nan 0.000 0.443 336 I N 4.304 124.889 120.570 0.025 0.000 2.404 336 I HA 0.564 4.716 4.170 -0.030 0.000 0.293 336 I C -0.928 175.165 176.117 -0.041 0.000 0.992 336 I CA -1.143 60.136 61.300 -0.036 0.000 1.149 336 I CB 1.691 39.644 38.000 -0.079 0.000 1.315 336 I HN 0.223 nan 8.210 nan 0.000 0.446 337 V N 4.465 124.322 119.914 -0.096 0.000 2.487 337 V HA 0.563 4.665 4.120 -0.030 0.000 0.298 337 V C 0.126 176.106 176.094 -0.190 0.000 1.028 337 V CA -0.389 61.832 62.300 -0.132 0.000 0.860 337 V CB 1.929 33.608 31.823 -0.239 0.000 0.991 337 V HN 0.949 nan 8.190 nan 0.000 0.427 338 T N 0.267 114.676 114.554 -0.243 0.000 2.864 338 T HA 0.620 4.952 4.350 -0.030 0.000 0.289 338 T C -0.389 173.901 174.700 -0.683 0.000 1.082 338 T CA -0.929 60.887 62.100 -0.472 0.000 1.009 338 T CB 1.800 70.502 68.868 -0.277 0.000 1.234 338 T HN 0.823 nan 8.240 nan 0.000 0.526 339 E N 0.502 120.106 120.200 -0.994 0.000 2.442 339 E HA 0.045 4.376 4.350 -0.030 0.000 0.262 339 E C -1.139 175.412 176.600 -0.083 0.000 1.004 339 E CA -0.656 55.459 56.400 -0.475 0.000 0.928 339 E CB 0.154 29.728 29.700 -0.209 0.000 0.937 339 E HN 0.614 nan 8.360 nan 0.000 0.446 340 Y N 3.921 124.197 120.300 -0.041 0.000 2.336 340 Y HA 0.181 4.718 4.550 -0.021 0.000 0.335 340 Y C -0.491 175.404 175.900 -0.008 0.000 1.046 340 Y CA -1.008 57.089 58.100 -0.006 0.000 1.198 340 Y CB 0.901 39.391 38.460 0.050 0.000 1.182 340 Y HN 0.477 nan 8.280 nan 0.000 0.502 341 M N 6.444 125.722 119.600 -0.536 0.000 2.055 341 M HA 0.133 4.595 4.480 -0.030 0.000 0.346 341 M C 1.214 177.043 176.300 -0.786 0.000 1.074 341 M CA -0.194 54.812 55.300 -0.492 0.000 1.009 341 M CB 0.896 33.322 32.600 -0.290 0.000 1.423 341 M HN 0.875 nan 8.290 nan 0.000 0.410 342 S N 2.382 117.681 115.700 -0.668 0.000 2.419 342 S HA -0.104 4.348 4.470 -0.030 0.000 0.235 342 S C 1.132 175.571 174.600 -0.268 0.000 1.019 342 S CA 1.018 58.910 58.200 -0.514 0.000 0.982 342 S CB -0.016 63.123 63.200 -0.103 0.000 0.789 342 S HN 0.544 nan 8.310 nan 0.000 0.490 343 K N 1.789 122.038 120.400 -0.252 0.000 2.410 343 K HA 0.363 4.665 4.320 -0.030 0.000 0.200 343 K C 1.442 177.984 176.600 -0.096 0.000 1.023 343 K CA 0.448 56.649 56.287 -0.144 0.000 1.149 343 K CB -0.584 31.749 32.500 -0.279 0.000 0.859 343 K HN 0.525 nan 8.250 nan 0.000 0.514 344 G N 1.769 110.483 108.800 -0.143 0.000 2.598 344 G HA2 -0.334 3.608 3.960 -0.030 0.000 0.269 344 G HA3 -0.334 3.608 3.960 -0.030 0.000 0.269 344 G C -0.030 174.828 174.900 -0.070 0.000 1.289 344 G CA 0.146 45.196 45.100 -0.084 0.000 0.926 344 G HN 0.411 nan 8.290 nan 0.000 0.567 345 S N -0.707 114.978 115.700 -0.024 0.000 2.584 345 S HA 0.366 4.818 4.470 -0.030 0.000 0.270 345 S C 1.529 176.152 174.600 0.039 0.000 1.346 345 S CA 0.355 58.549 58.200 -0.010 0.000 1.018 345 S CB 1.504 64.703 63.200 -0.001 0.000 0.899 345 S HN 1.886 nan 8.310 nan 0.000 0.542 346 L N 1.816 123.063 121.223 0.039 0.000 2.083 346 L HA 0.025 4.347 4.340 -0.030 0.000 0.209 346 L C 2.071 179.034 176.870 0.155 0.000 1.083 346 L CA 1.553 56.460 54.840 0.111 0.000 0.752 346 L CB -1.162 40.941 42.059 0.073 0.000 0.899 346 L HN 0.837 nan 8.230 nan 0.000 0.433 347 L N -0.183 121.097 121.223 0.096 0.000 1.989 347 L HA -0.250 4.072 4.340 -0.030 0.000 0.211 347 L C 2.137 179.065 176.870 0.098 0.000 1.071 347 L CA 2.145 57.040 54.840 0.091 0.000 0.749 347 L CB -1.083 41.011 42.059 0.057 0.000 0.890 347 L HN 0.336 nan 8.230 nan 0.000 0.431 348 D N -1.121 119.336 120.400 0.094 0.000 2.149 348 D HA -0.246 4.376 4.640 -0.030 0.000 0.198 348 D C 2.036 178.425 176.300 0.148 0.000 0.990 348 D CA 1.454 55.513 54.000 0.097 0.000 0.839 348 D CB -0.317 40.533 40.800 0.084 0.000 0.948 348 D HN 0.381 nan 8.370 nan 0.000 0.460 349 F N 1.296 121.252 119.950 0.010 0.000 2.084 349 F HA -0.083 4.427 4.527 -0.028 0.000 0.296 349 F C 2.242 178.059 175.800 0.027 0.000 1.111 349 F CA 0.991 59.001 58.000 0.017 0.000 1.224 349 F CB -0.517 38.490 39.000 0.011 0.000 0.991 349 F HN -0.135 nan 8.300 nan 0.000 0.471 350 L N -0.083 121.184 121.223 0.074 0.000 2.127 350 L HA -0.247 4.075 4.340 -0.030 0.000 0.211 350 L C 2.154 178.986 176.870 -0.063 0.000 1.089 350 L CA 1.622 56.441 54.840 -0.034 0.000 0.757 350 L CB -0.591 41.504 42.059 0.061 0.000 0.899 350 L HN 0.090 nan 8.230 nan 0.000 0.434 351 K N -0.384 120.006 120.400 -0.017 0.000 2.400 351 K HA 0.086 4.388 4.320 -0.030 0.000 0.194 351 K C 1.159 177.738 176.600 -0.035 0.000 1.033 351 K CA 0.173 56.451 56.287 -0.015 0.000 1.021 351 K CB 0.183 32.694 32.500 0.018 0.000 0.808 351 K HN 0.307 nan 8.250 nan 0.000 0.505 352 G N 0.498 109.262 108.800 -0.059 0.000 2.510 352 G HA2 -0.061 3.881 3.960 -0.030 0.000 0.280 352 G HA3 -0.061 3.881 3.960 -0.030 0.000 0.280 352 G C 0.359 175.210 174.900 -0.082 0.000 1.386 352 G CA -0.373 44.695 45.100 -0.053 0.000 1.047 352 G HN 0.143 nan 8.290 nan 0.000 0.527 353 E N -1.048 119.127 120.200 -0.041 0.000 2.273 353 E HA -0.163 4.169 4.350 -0.030 0.000 0.198 353 E C 2.131 178.741 176.600 0.017 0.000 1.002 353 E CA 0.932 57.331 56.400 -0.001 0.000 0.828 353 E CB -0.066 29.666 29.700 0.053 0.000 0.747 353 E HN 0.307 nan 8.360 nan 0.000 0.491 354 M N -0.452 119.080 119.600 -0.113 0.000 2.349 354 M HA 0.016 4.478 4.480 -0.030 0.000 0.266 354 M C 2.285 178.489 176.300 -0.161 0.000 1.076 354 M CA 1.003 56.223 55.300 -0.133 0.000 1.126 354 M CB -0.901 31.357 32.600 -0.570 0.000 1.392 354 M HN 0.204 nan 8.290 nan 0.000 0.440 355 G N 2.006 110.666 108.800 -0.234 0.000 2.505 355 G HA2 -0.285 3.657 3.960 -0.030 0.000 0.220 355 G HA3 -0.285 3.657 3.960 -0.030 0.000 0.220 355 G C 1.520 176.329 174.900 -0.152 0.000 1.145 355 G CA 1.491 46.485 45.100 -0.176 0.000 0.761 355 G HN 0.645 nan 8.290 nan 0.000 0.571 356 K N -0.846 119.410 120.400 -0.241 0.000 2.362 356 K HA -0.011 4.291 4.320 -0.030 0.000 0.200 356 K C 1.718 178.073 176.600 -0.408 0.000 1.046 356 K CA 1.066 57.138 56.287 -0.358 0.000 0.952 356 K CB -0.282 31.922 32.500 -0.492 0.000 0.753 356 K HN 0.422 nan 8.250 nan 0.000 0.466 357 Y N 1.436 121.701 120.300 -0.058 0.000 2.509 357 Y HA 0.278 4.809 4.550 -0.033 0.000 0.270 357 Y C 0.763 176.648 175.900 -0.024 0.000 1.103 357 Y CA -0.546 57.532 58.100 -0.036 0.000 1.278 357 Y CB 0.236 38.672 38.460 -0.039 0.000 1.087 357 Y HN -0.144 nan 8.280 nan 0.000 0.542 358 L N 1.840 123.115 121.223 0.086 0.000 2.456 358 L HA 0.153 4.475 4.340 -0.030 0.000 0.272 358 L C 0.354 177.261 176.870 0.062 0.000 1.189 358 L CA 0.053 54.934 54.840 0.068 0.000 0.846 358 L CB 0.266 42.347 42.059 0.037 0.000 1.111 358 L HN 0.026 nan 8.230 nan 0.000 0.475 359 R N 1.313 121.856 120.500 0.072 0.000 2.930 359 R HA 0.300 4.622 4.340 -0.030 0.000 0.257 359 R C 0.673 177.011 176.300 0.064 0.000 1.107 359 R CA -1.057 55.096 56.100 0.087 0.000 0.999 359 R CB 0.710 31.084 30.300 0.123 0.000 1.209 359 R HN 0.389 nan 8.270 nan 0.000 0.486 360 L N 2.352 123.626 121.223 0.086 0.000 2.034 360 L HA -0.168 4.154 4.340 -0.030 0.000 0.217 360 L C -0.961 175.921 176.870 0.019 0.000 1.077 360 L CA 2.373 57.240 54.840 0.046 0.000 0.769 360 L CB -1.028 41.059 42.059 0.046 0.000 0.890 360 L HN 0.526 nan 8.230 nan 0.000 0.435 361 P HA -0.161 nan 4.420 nan 0.000 0.216 361 P C 1.422 178.686 177.300 -0.061 0.000 1.153 361 P CA 1.193 64.093 63.100 -0.333 0.000 0.848 361 P CB 0.004 31.365 31.700 -0.565 0.000 0.787 362 Q N -0.357 119.430 119.800 -0.021 0.000 2.061 362 Q HA -0.126 4.196 4.340 -0.030 0.000 0.204 362 Q C 2.209 178.250 176.000 0.069 0.000 0.984 362 Q CA 1.473 57.301 55.803 0.042 0.000 0.846 362 Q CB -1.419 27.361 28.738 0.070 0.000 0.902 362 Q HN 0.244 nan 8.270 nan 0.000 0.421 363 L N -0.710 120.550 121.223 0.062 0.000 2.093 363 L HA -0.133 4.189 4.340 -0.030 0.000 0.208 363 L C 2.175 179.070 176.870 0.041 0.000 1.085 363 L CA 0.621 55.494 54.840 0.055 0.000 0.755 363 L CB -0.547 41.532 42.059 0.034 0.000 0.904 363 L HN 0.080 nan 8.230 nan 0.000 0.435 364 V N 0.307 120.250 119.914 0.049 0.000 2.427 364 V HA -0.266 3.835 4.120 -0.030 0.000 0.248 364 V C 2.304 178.451 176.094 0.088 0.000 1.051 364 V CA 2.004 64.320 62.300 0.026 0.000 1.048 364 V CB -0.453 31.371 31.823 0.001 0.000 0.666 364 V HN 0.546 nan 8.190 nan 0.000 0.456 365 D N 0.138 120.604 120.400 0.110 0.000 2.097 365 D HA -0.208 4.413 4.640 -0.030 0.000 0.197 365 D C 2.143 178.499 176.300 0.093 0.000 0.984 365 D CA 1.809 55.869 54.000 0.101 0.000 0.826 365 D CB -0.228 40.619 40.800 0.079 0.000 0.973 365 D HN 0.377 nan 8.370 nan 0.000 0.460 366 M N 0.352 120.004 119.600 0.087 0.000 2.082 366 M HA -0.150 4.312 4.480 -0.030 0.000 0.258 366 M C 2.481 178.854 176.300 0.122 0.000 1.069 366 M CA 1.791 57.145 55.300 0.089 0.000 1.102 366 M CB -0.507 32.146 32.600 0.089 0.000 1.336 366 M HN 0.134 nan 8.290 nan 0.000 0.404 367 A N 0.525 123.420 122.820 0.124 0.000 1.940 367 A HA -0.096 4.206 4.320 -0.030 0.000 0.219 367 A C 2.409 180.198 177.584 0.343 0.000 1.176 367 A CA 2.129 54.291 52.037 0.209 0.000 0.631 367 A CB -0.925 18.138 19.000 0.106 0.000 0.814 367 A HN 0.534 nan 8.150 nan 0.000 0.446 368 A N -0.794 122.155 122.820 0.216 0.000 1.898 368 A HA -0.176 4.126 4.320 -0.030 0.000 0.216 368 A C 2.111 179.781 177.584 0.144 0.000 1.181 368 A CA 1.542 53.687 52.037 0.180 0.000 0.620 368 A CB -0.582 18.496 19.000 0.130 0.000 0.819 368 A HN 0.650 nan 8.150 nan 0.000 0.442 369 Q N -0.417 119.458 119.800 0.124 0.000 2.061 369 Q HA -0.179 4.143 4.340 -0.030 0.000 0.204 369 Q C 2.037 178.099 176.000 0.102 0.000 0.984 369 Q CA 1.768 57.632 55.803 0.102 0.000 0.846 369 Q CB -0.424 28.360 28.738 0.076 0.000 0.902 369 Q HN 0.745 nan 8.270 nan 0.000 0.421 370 I N 0.724 121.382 120.570 0.146 0.000 2.179 370 I HA -0.285 3.867 4.170 -0.030 0.000 0.242 370 I C 2.492 178.632 176.117 0.037 0.000 1.088 370 I CA 1.029 62.416 61.300 0.145 0.000 1.357 370 I CB -0.498 37.682 38.000 0.299 0.000 1.051 370 I HN 0.163 nan 8.210 nan 0.000 0.409 371 A N -0.279 122.581 122.820 0.066 0.000 1.948 371 A HA -0.286 4.016 4.320 -0.030 0.000 0.220 371 A C 2.486 180.024 177.584 -0.076 0.000 1.177 371 A CA 2.442 54.400 52.037 -0.132 0.000 0.636 371 A CB -0.916 18.054 19.000 -0.050 0.000 0.815 371 A HN 0.414 nan 8.150 nan 0.000 0.449 372 S N -0.865 114.841 115.700 0.011 0.000 2.348 372 S HA -0.042 4.410 4.470 -0.030 0.000 0.221 372 S C 2.085 176.648 174.600 -0.062 0.000 1.033 372 S CA 1.729 59.956 58.200 0.045 0.000 1.010 372 S CB -0.748 62.527 63.200 0.124 0.000 0.891 372 S HN 0.738 nan 8.310 nan 0.000 0.442 373 G N 1.496 110.248 108.800 -0.079 0.000 2.440 373 G HA2 -0.195 3.747 3.960 -0.030 0.000 0.218 373 G HA3 -0.195 3.747 3.960 -0.030 0.000 0.218 373 G C 1.413 176.162 174.900 -0.252 0.000 1.154 373 G CA 1.083 46.063 45.100 -0.199 0.000 0.767 373 G HN 0.422 nan 8.290 nan 0.000 0.552 374 M N 1.059 120.435 119.600 -0.373 0.000 2.296 374 M HA 0.158 4.619 4.480 -0.030 0.000 0.265 374 M C 2.920 178.945 176.300 -0.457 0.000 1.064 374 M CA 0.812 55.695 55.300 -0.695 0.000 1.109 374 M CB -1.079 30.505 32.600 -1.694 0.000 1.396 374 M HN 0.322 nan 8.290 nan 0.000 0.430 375 A N -0.874 121.828 122.820 -0.197 0.000 1.930 375 A HA -0.209 4.092 4.320 -0.030 0.000 0.217 375 A C 2.136 179.719 177.584 -0.002 0.000 1.175 375 A CA 1.256 53.299 52.037 0.009 0.000 0.627 375 A CB -0.981 18.061 19.000 0.071 0.000 0.815 375 A HN 0.482 nan 8.150 nan 0.000 0.443 376 Y N 0.686 120.843 120.300 -0.238 0.000 2.114 376 Y HA -0.184 4.341 4.550 -0.043 0.000 0.284 376 Y C 2.363 178.200 175.900 -0.105 0.000 1.143 376 Y CA 1.986 59.949 58.100 -0.228 0.000 1.135 376 Y CB -0.533 37.575 38.460 -0.587 0.000 0.980 376 Y HN 0.051 nan 8.280 nan 0.000 0.499 377 V N 0.953 120.783 119.914 -0.139 0.000 2.278 377 V HA -0.388 3.714 4.120 -0.030 0.000 0.251 377 V C 2.372 178.437 176.094 -0.047 0.000 1.062 377 V CA 2.376 64.614 62.300 -0.104 0.000 1.038 377 V CB -0.860 30.933 31.823 -0.049 0.000 0.646 377 V HN 0.534 nan 8.190 nan 0.000 0.447 378 E N 0.042 120.225 120.200 -0.028 0.000 2.033 378 E HA -0.281 4.050 4.350 -0.030 0.000 0.199 378 E C 2.493 179.091 176.600 -0.002 0.000 1.011 378 E CA 1.785 58.214 56.400 0.049 0.000 0.815 378 E CB -0.153 29.629 29.700 0.136 0.000 0.755 378 E HN 0.487 nan 8.360 nan 0.000 0.451 379 R N -0.595 119.878 120.500 -0.045 0.000 2.127 379 R HA -0.091 4.231 4.340 -0.030 0.000 0.238 379 R C 1.990 178.230 176.300 -0.101 0.000 1.134 379 R CA 1.365 57.431 56.100 -0.058 0.000 0.975 379 R CB -0.103 30.170 30.300 -0.044 0.000 0.865 379 R HN 0.340 nan 8.270 nan 0.000 0.447 380 M N -0.172 119.324 119.600 -0.174 0.000 2.628 380 M HA 0.056 4.518 4.480 -0.030 0.000 0.232 380 M C 0.904 177.170 176.300 -0.056 0.000 1.128 380 M CA 0.823 56.074 55.300 -0.082 0.000 1.040 380 M CB -1.441 31.113 32.600 -0.077 0.000 1.608 380 M HN 0.408 nan 8.290 nan 0.000 0.507 381 N N 0.084 118.735 118.700 -0.081 0.000 2.741 381 N HA -0.232 4.490 4.740 -0.030 0.000 0.251 381 N C -0.177 175.171 175.510 -0.269 0.000 1.112 381 N CA 1.279 54.239 53.050 -0.149 0.000 0.750 381 N CB -2.676 35.702 38.487 -0.183 0.000 1.119 381 N HN 0.493 nan 8.380 nan 0.000 0.561 382 Y N -1.369 118.897 120.300 -0.055 0.000 2.392 382 Y HA 0.683 5.217 4.550 -0.027 0.000 0.323 382 Y C 0.961 176.867 175.900 0.010 0.000 1.291 382 Y CA -0.635 57.444 58.100 -0.035 0.000 1.345 382 Y CB 1.678 40.101 38.460 -0.062 0.000 1.320 382 Y HN 0.235 nan 8.280 nan 0.000 0.518 383 V N 0.550 120.588 119.914 0.207 0.000 2.588 383 V HA 0.135 4.237 4.120 -0.030 0.000 0.304 383 V C 0.076 176.274 176.094 0.173 0.000 1.042 383 V CA -0.722 61.689 62.300 0.185 0.000 0.877 383 V CB 1.484 33.404 31.823 0.162 0.000 0.996 383 V HN 0.962 nan 8.190 nan 0.000 0.425 384 H N 4.505 123.640 119.070 0.108 0.000 2.306 384 H HA 0.187 4.740 4.556 -0.004 0.000 0.307 384 H C 1.749 177.110 175.328 0.055 0.000 1.061 384 H CA 2.778 58.864 56.048 0.063 0.000 1.359 384 H CB 0.272 30.065 29.762 0.051 0.000 1.407 384 H HN 0.815 nan 8.280 nan 0.000 0.517 385 R N -0.439 120.284 120.500 0.371 0.000 3.415 385 R HA -0.188 4.134 4.340 -0.030 0.000 0.433 385 R C 0.779 177.272 176.300 0.322 0.000 0.524 385 R CA 1.698 57.955 56.100 0.260 0.000 1.484 385 R CB -2.911 27.286 30.300 -0.171 0.000 2.053 385 R HN 0.560 nan 8.270 nan 0.000 0.346 386 D N -0.676 120.017 120.400 0.487 0.000 2.952 386 D HA 0.405 5.027 4.640 -0.030 0.000 0.373 386 D C -0.479 175.897 176.300 0.127 0.000 1.360 386 D CA -0.318 53.858 54.000 0.292 0.000 0.788 386 D CB 0.193 41.083 40.800 0.150 0.000 1.192 386 D HN 0.548 nan 8.370 nan 0.000 0.462 387 L N 2.520 123.714 121.223 -0.047 0.000 2.418 387 L HA 0.445 4.766 4.340 -0.030 0.000 0.274 387 L C 0.029 176.895 176.870 -0.007 0.000 1.135 387 L CA 0.813 55.511 54.840 -0.236 0.000 0.870 387 L CB -0.179 41.818 42.059 -0.102 0.000 1.154 387 L HN 0.357 nan 8.230 nan 0.000 0.462 388 R N 3.209 123.655 120.500 -0.089 0.000 3.033 388 R HA 0.495 4.817 4.340 -0.030 0.000 0.284 388 R C 0.037 176.284 176.300 -0.088 0.000 0.997 388 R CA -0.376 55.659 56.100 -0.110 0.000 0.851 388 R CB 0.050 29.887 30.300 -0.772 0.000 1.297 388 R HN 0.333 nan 8.270 nan 0.000 0.518 389 A N 0.750 123.573 122.820 0.006 0.000 2.024 389 A HA -0.084 4.218 4.320 -0.030 0.000 0.220 389 A C 2.016 179.589 177.584 -0.017 0.000 1.164 389 A CA 2.120 54.176 52.037 0.031 0.000 0.643 389 A CB -0.792 18.268 19.000 0.101 0.000 0.806 389 A HN 0.811 nan 8.150 nan 0.000 0.451 390 A N -0.711 122.056 122.820 -0.088 0.000 2.168 390 A HA -0.017 4.284 4.320 -0.030 0.000 0.215 390 A C 1.428 178.971 177.584 -0.067 0.000 1.152 390 A CA 1.174 53.161 52.037 -0.082 0.000 0.716 390 A CB -0.229 18.686 19.000 -0.142 0.000 0.794 390 A HN 0.488 nan 8.150 nan 0.000 0.465 391 N N -0.346 118.314 118.700 -0.067 0.000 2.187 391 N HA 0.196 4.917 4.740 -0.030 0.000 0.212 391 N C -0.498 175.007 175.510 -0.008 0.000 1.152 391 N CA 0.067 53.103 53.050 -0.023 0.000 0.872 391 N CB 0.719 39.216 38.487 0.016 0.000 1.025 391 N HN 0.231 nan 8.380 nan 0.000 0.514 392 I N 1.457 122.017 120.570 -0.018 0.000 2.437 392 I HA 0.369 4.521 4.170 -0.030 0.000 0.298 392 I C 0.309 176.407 176.117 -0.032 0.000 0.984 392 I CA -0.637 60.655 61.300 -0.012 0.000 1.214 392 I CB 1.387 39.391 38.000 0.007 0.000 1.365 392 I HN -0.214 nan 8.210 nan 0.000 0.469 393 L N 5.399 126.590 121.223 -0.053 0.000 2.334 393 L HA 0.683 5.005 4.340 -0.030 0.000 0.273 393 L C -0.571 176.219 176.870 -0.133 0.000 1.013 393 L CA -0.910 53.874 54.840 -0.093 0.000 0.816 393 L CB 2.359 44.358 42.059 -0.100 0.000 1.278 393 L HN 0.205 nan 8.230 nan 0.000 0.431 394 V N 1.008 120.797 119.914 -0.207 0.000 2.680 394 V HA 0.769 4.870 4.120 -0.030 0.000 0.309 394 V C 0.349 176.251 176.094 -0.320 0.000 1.052 394 V CA -0.358 61.753 62.300 -0.314 0.000 0.908 394 V CB 1.725 33.203 31.823 -0.574 0.000 1.001 394 V HN 0.920 nan 8.190 nan 0.000 0.431 395 G N 1.867 110.502 108.800 -0.276 0.000 3.119 395 G HA2 0.543 4.485 3.960 -0.030 0.000 0.206 395 G HA3 0.543 4.485 3.960 -0.030 0.000 0.206 395 G C -0.573 174.216 174.900 -0.186 0.000 1.313 395 G CA -0.491 44.481 45.100 -0.213 0.000 1.010 395 G HN 0.523 nan 8.290 nan 0.000 0.578 396 E N 0.463 120.602 120.200 -0.100 0.000 2.408 396 E HA 0.029 4.361 4.350 -0.030 0.000 0.259 396 E C 0.218 176.789 176.600 -0.048 0.000 1.110 396 E CA -0.105 56.263 56.400 -0.053 0.000 0.929 396 E CB 0.518 30.211 29.700 -0.012 0.000 0.971 396 E HN 0.503 nan 8.360 nan 0.000 0.438 397 N N 1.111 119.800 118.700 -0.017 0.000 2.710 397 N HA -0.263 4.459 4.740 -0.030 0.000 0.249 397 N C -0.189 175.312 175.510 -0.015 0.000 1.059 397 N CA 0.855 53.904 53.050 -0.003 0.000 0.720 397 N CB -1.299 37.189 38.487 0.000 0.000 0.983 397 N HN 0.646 nan 8.380 nan 0.000 0.544 398 L N -3.556 117.640 121.223 -0.046 0.000 4.001 398 L HA -0.296 4.025 4.340 -0.030 0.000 0.413 398 L C -0.168 176.657 176.870 -0.075 0.000 1.185 398 L CA 0.469 55.267 54.840 -0.070 0.000 0.963 398 L CB -1.975 40.104 42.059 0.034 0.000 1.976 398 L HN 0.108 nan 8.230 nan 0.000 0.939 399 V N -0.028 119.835 119.914 -0.084 0.000 2.485 399 V HA -0.013 4.088 4.120 -0.030 0.000 0.287 399 V C 0.860 176.896 176.094 -0.096 0.000 1.022 399 V CA 0.252 62.514 62.300 -0.065 0.000 1.067 399 V CB 0.970 32.761 31.823 -0.053 0.000 0.967 399 V HN 0.374 nan 8.190 nan 0.000 0.479 400 C N 6.186 125.454 119.300 -0.055 0.000 2.382 400 C HA 0.642 5.084 4.460 -0.030 0.000 0.327 400 C C 0.211 175.189 174.990 -0.020 0.000 1.250 400 C CA -1.111 57.877 59.018 -0.051 0.000 1.707 400 C CB 0.820 28.553 27.740 -0.011 0.000 2.272 400 C HN 0.879 nan 8.230 nan 0.000 0.506 401 K N 1.890 122.272 120.400 -0.031 0.000 2.422 401 K HA 0.558 4.860 4.320 -0.030 0.000 0.251 401 K C -1.091 175.506 176.600 -0.005 0.000 0.933 401 K CA -0.607 55.674 56.287 -0.011 0.000 0.798 401 K CB 2.052 34.538 32.500 -0.023 0.000 1.238 401 K HN 0.415 nan 8.250 nan 0.000 0.428 402 V N 2.394 122.314 119.914 0.010 0.000 2.599 402 V HA 0.224 4.325 4.120 -0.030 0.000 0.300 402 V C 0.306 176.421 176.094 0.035 0.000 1.034 402 V CA 0.319 62.636 62.300 0.029 0.000 1.115 402 V CB 0.689 32.533 31.823 0.035 0.000 0.934 402 V HN 0.946 nan 8.190 nan 0.000 0.485 426 I N 1.641 122.341 120.570 0.216 0.000 2.181 426 I HA -0.256 3.896 4.170 -0.030 0.000 0.247 426 I C 1.961 178.143 176.117 0.108 0.000 1.081 426 I CA 1.491 62.853 61.300 0.104 0.000 1.340 426 I CB -0.582 37.425 38.000 0.011 0.000 1.036 426 I HN 0.238 nan 8.210 nan 0.000 0.417 427 K N -1.260 119.230 120.400 0.150 0.000 2.360 427 K HA -0.178 4.123 4.320 -0.030 0.000 0.201 427 K C 1.618 178.231 176.600 0.021 0.000 1.046 427 K CA 0.966 57.236 56.287 -0.029 0.000 0.945 427 K CB -0.052 32.281 32.500 -0.278 0.000 0.750 427 K HN 0.462 nan 8.250 nan 0.000 0.464 428 W N 0.772 122.205 121.300 0.223 0.000 3.008 428 W HA 0.142 4.806 4.660 0.007 0.000 0.355 428 W C -0.138 176.566 176.519 0.308 0.000 1.095 428 W CA -0.241 57.279 57.345 0.293 0.000 1.738 428 W CB 0.645 30.244 29.460 0.232 0.000 1.091 428 W HN -0.208 nan 8.180 nan 0.000 0.574 429 T N 1.335 116.083 114.554 0.323 0.000 2.795 429 T HA 0.530 4.862 4.350 -0.030 0.000 0.282 429 T C 0.296 174.760 174.700 -0.393 0.000 0.980 429 T CA -0.317 61.830 62.100 0.079 0.000 1.012 429 T CB 2.162 71.074 68.868 0.074 0.000 0.936 429 T HN -0.034 nan 8.240 nan 0.000 0.457 430 A N 5.006 127.452 122.820 -0.624 0.000 2.498 430 A HA 0.378 4.679 4.320 -0.030 0.000 0.239 430 A C -1.116 175.951 177.584 -0.861 0.000 1.068 430 A CA -1.118 50.171 52.037 -1.247 0.000 0.766 430 A CB -0.169 18.430 19.000 -0.669 0.000 1.003 430 A HN 0.531 nan 8.150 nan 0.000 0.497 431 P HA -0.264 nan 4.420 nan 0.000 0.218 431 P C 1.340 178.413 177.300 -0.378 0.000 1.154 431 P CA 1.938 64.722 63.100 -0.527 0.000 0.872 431 P CB 0.112 31.564 31.700 -0.413 0.000 0.790 432 E N -0.369 119.654 120.200 -0.294 0.000 2.285 432 E HA -0.058 4.274 4.350 -0.030 0.000 0.194 432 E C 1.745 178.217 176.600 -0.214 0.000 0.997 432 E CA 1.301 57.649 56.400 -0.087 0.000 0.845 432 E CB -0.861 28.837 29.700 -0.004 0.000 0.782 432 E HN 0.167 nan 8.360 nan 0.000 0.491 433 A N 1.802 124.346 122.820 -0.460 0.000 1.874 433 A HA 0.282 4.584 4.320 -0.030 0.000 0.214 433 A C 2.482 179.702 177.584 -0.607 0.000 1.189 433 A CA 1.527 53.056 52.037 -0.847 0.000 0.615 433 A CB -0.618 17.568 19.000 -1.357 0.000 0.830 433 A HN 0.361 nan 8.150 nan 0.000 0.443 434 A N -0.553 122.006 122.820 -0.435 0.000 1.969 434 A HA 0.083 4.385 4.320 -0.030 0.000 0.218 434 A C 2.112 179.525 177.584 -0.285 0.000 1.169 434 A CA 1.399 53.279 52.037 -0.261 0.000 0.635 434 A CB -0.435 18.423 19.000 -0.236 0.000 0.810 434 A HN 0.439 nan 8.150 nan 0.000 0.445 435 L N -3.089 117.867 121.223 -0.445 0.000 2.202 435 L HA 0.032 4.354 4.340 -0.030 0.000 0.205 435 L C 1.423 177.852 176.870 -0.735 0.000 1.083 435 L CA 0.836 55.236 54.840 -0.734 0.000 0.790 435 L CB 0.049 41.392 42.059 -1.194 0.000 0.942 435 L HN 0.482 nan 8.230 nan 0.000 0.452 436 Y N -1.221 119.018 120.300 -0.102 0.000 2.563 436 Y HA 0.377 4.909 4.550 -0.031 0.000 0.250 436 Y C 1.498 177.375 175.900 -0.038 0.000 1.126 436 Y CA -0.247 57.815 58.100 -0.064 0.000 1.231 436 Y CB 0.351 38.768 38.460 -0.072 0.000 1.288 436 Y HN 0.085 nan 8.280 nan 0.000 0.537 437 G N 1.253 110.078 108.800 0.041 0.000 2.179 437 G HA2 -0.315 3.627 3.960 -0.030 0.000 0.257 437 G HA3 -0.315 3.627 3.960 -0.030 0.000 0.257 437 G C 0.529 175.513 174.900 0.141 0.000 1.010 437 G CA -0.106 45.081 45.100 0.144 0.000 0.736 437 G HN 0.196 nan 8.290 nan 0.000 0.513 438 R N -0.125 120.369 120.500 -0.010 0.000 3.266 438 R HA 0.306 4.628 4.340 -0.030 0.000 0.224 438 R C -0.284 175.953 176.300 -0.105 0.000 1.525 438 R CA -0.259 55.840 56.100 -0.002 0.000 1.364 438 R CB -0.533 29.766 30.300 -0.000 0.000 1.276 438 R HN 0.256 nan 8.270 nan 0.000 0.660 439 F N 0.695 120.673 119.950 0.047 0.000 2.420 439 F HA 0.154 4.659 4.527 -0.037 0.000 0.352 439 F C 1.396 177.236 175.800 0.066 0.000 1.108 439 F CA 0.248 58.284 58.000 0.060 0.000 1.162 439 F CB 1.298 40.334 39.000 0.061 0.000 1.118 439 F HN 0.263 nan 8.300 nan 0.000 0.510 440 T N 0.071 114.760 114.554 0.225 0.000 2.696 440 T HA 0.319 4.651 4.350 -0.030 0.000 0.291 440 T C 0.509 175.335 174.700 0.211 0.000 1.095 440 T CA -0.694 61.512 62.100 0.177 0.000 1.026 440 T CB 0.865 69.799 68.868 0.110 0.000 1.390 440 T HN 0.330 nan 8.240 nan 0.000 0.513 441 I N 0.976 121.657 120.570 0.185 0.000 2.454 441 I HA 0.001 4.153 4.170 -0.030 0.000 0.254 441 I C 1.955 178.222 176.117 0.250 0.000 1.156 441 I CA 1.511 62.957 61.300 0.243 0.000 1.433 441 I CB -0.447 37.677 38.000 0.206 0.000 1.082 441 I HN 0.511 nan 8.210 nan 0.000 0.432 442 K N 0.219 120.716 120.400 0.161 0.000 2.217 442 K HA 0.030 4.331 4.320 -0.030 0.000 0.202 442 K C 2.232 178.949 176.600 0.194 0.000 1.051 442 K CA 1.342 57.706 56.287 0.127 0.000 0.952 442 K CB -0.712 31.838 32.500 0.083 0.000 0.736 442 K HN 0.536 nan 8.250 nan 0.000 0.453 443 S N 1.079 116.896 115.700 0.195 0.000 2.436 443 S HA -0.075 4.377 4.470 -0.030 0.000 0.228 443 S C 1.426 176.239 174.600 0.355 0.000 1.014 443 S CA 0.746 59.069 58.200 0.204 0.000 0.950 443 S CB -0.087 63.121 63.200 0.012 0.000 0.784 443 S HN 0.117 nan 8.310 nan 0.000 0.504 444 D N 1.854 122.489 120.400 0.392 0.000 2.117 444 D HA -0.029 4.593 4.640 -0.030 0.000 0.197 444 D C 2.083 178.731 176.300 0.579 0.000 0.987 444 D CA 0.852 55.150 54.000 0.496 0.000 0.829 444 D CB -0.493 40.614 40.800 0.512 0.000 0.961 444 D HN 0.292 nan 8.370 nan 0.000 0.460 445 V N 1.070 121.193 119.914 0.349 0.000 2.392 445 V HA -0.206 3.896 4.120 -0.030 0.000 0.249 445 V C 2.157 178.417 176.094 0.276 0.000 1.059 445 V CA 1.263 63.569 62.300 0.009 0.000 1.051 445 V CB -0.402 31.259 31.823 -0.270 0.000 0.658 445 V HN 0.391 nan 8.190 nan 0.000 0.455 446 W N 1.059 122.484 121.300 0.209 0.000 2.333 446 W HA -0.213 4.421 4.660 -0.043 0.000 0.316 446 W C 2.527 179.303 176.519 0.429 0.000 1.215 446 W CA 2.189 59.731 57.345 0.328 0.000 1.278 446 W CB -0.669 28.945 29.460 0.258 0.000 1.154 446 W HN 0.325 nan 8.180 nan 0.000 0.486 447 S N 0.618 116.772 115.700 0.757 0.000 2.399 447 S HA -0.229 4.223 4.470 -0.030 0.000 0.231 447 S C 1.550 176.484 174.600 0.558 0.000 1.022 447 S CA 1.561 60.167 58.200 0.676 0.000 0.983 447 S CB -0.979 62.560 63.200 0.564 0.000 0.803 447 S HN 0.332 nan 8.310 nan 0.000 0.480 448 F N 2.569 122.740 119.950 0.368 0.000 2.186 448 F HA 0.031 4.517 4.527 -0.069 0.000 0.299 448 F C 2.229 178.128 175.800 0.166 0.000 1.090 448 F CA 1.091 59.266 58.000 0.291 0.000 1.307 448 F CB -0.878 38.349 39.000 0.379 0.000 1.019 448 F HN 0.212 nan 8.300 nan 0.000 0.489 449 G N 1.118 109.992 108.800 0.124 0.000 2.442 449 G HA2 -0.237 3.705 3.960 -0.030 0.000 0.219 449 G HA3 -0.237 3.705 3.960 -0.030 0.000 0.219 449 G C 1.629 176.636 174.900 0.178 0.000 1.141 449 G CA 1.108 46.098 45.100 -0.182 0.000 0.763 449 G HN 0.348 nan 8.290 nan 0.000 0.554 450 I N 0.617 121.438 120.570 0.418 0.000 2.252 450 I HA -0.066 4.086 4.170 -0.030 0.000 0.245 450 I C 2.597 178.815 176.117 0.167 0.000 1.102 450 I CA 0.683 62.146 61.300 0.271 0.000 1.385 450 I CB -1.154 36.938 38.000 0.154 0.000 1.064 450 I HN 0.176 nan 8.210 nan 0.000 0.414 451 L N 1.076 122.402 121.223 0.171 0.000 2.083 451 L HA -0.130 4.192 4.340 -0.030 0.000 0.209 451 L C 2.358 179.168 176.870 -0.100 0.000 1.083 451 L CA 1.611 56.504 54.840 0.089 0.000 0.752 451 L CB -0.871 41.225 42.059 0.061 0.000 0.899 451 L HN 0.108 nan 8.230 nan 0.000 0.433 452 L N -0.354 120.695 121.223 -0.290 0.000 2.051 452 L HA -0.298 4.024 4.340 -0.030 0.000 0.214 452 L C 2.582 179.393 176.870 -0.098 0.000 1.076 452 L CA 2.225 56.905 54.840 -0.267 0.000 0.758 452 L CB -1.276 40.572 42.059 -0.353 0.000 0.890 452 L HN 0.598 nan 8.230 nan 0.000 0.433 453 T N -3.589 110.956 114.554 -0.015 0.000 2.904 453 T HA -0.145 4.187 4.350 -0.030 0.000 0.267 453 T C 1.557 176.264 174.700 0.011 0.000 1.059 453 T CA 1.061 63.170 62.100 0.015 0.000 1.137 453 T CB -0.165 68.724 68.868 0.035 0.000 0.879 453 T HN 0.395 nan 8.240 nan 0.000 0.467 454 E N 0.950 121.177 120.200 0.045 0.000 2.051 454 E HA -0.003 4.329 4.350 -0.030 0.000 0.192 454 E C 2.252 178.883 176.600 0.050 0.000 0.991 454 E CA 1.137 57.587 56.400 0.083 0.000 0.799 454 E CB -0.327 29.479 29.700 0.177 0.000 0.748 454 E HN 0.460 nan 8.360 nan 0.000 0.449 455 L N 0.815 122.052 121.223 0.023 0.000 2.012 455 L HA -0.180 4.142 4.340 -0.030 0.000 0.210 455 L C 2.795 179.671 176.870 0.009 0.000 1.073 455 L CA 1.733 56.583 54.840 0.016 0.000 0.748 455 L CB -0.652 41.397 42.059 -0.017 0.000 0.891 455 L HN 0.318 nan 8.230 nan 0.000 0.431 456 T N -5.296 109.254 114.554 -0.006 0.000 3.055 456 T HA -0.071 4.261 4.350 -0.030 0.000 0.265 456 T C 1.476 176.178 174.700 0.004 0.000 1.111 456 T CA 1.011 63.109 62.100 -0.002 0.000 1.118 456 T CB -0.452 68.410 68.868 -0.011 0.000 0.909 456 T HN 0.424 nan 8.240 nan 0.000 0.501 457 T N -1.204 113.353 114.554 0.005 0.000 3.069 457 T HA 0.331 4.662 4.350 -0.030 0.000 0.252 457 T C 0.496 175.200 174.700 0.006 0.000 1.053 457 T CA -0.562 61.538 62.100 0.002 0.000 0.964 457 T CB -0.528 68.338 68.868 -0.003 0.000 1.005 457 T HN 0.405 nan 8.240 nan 0.000 0.532 458 K N 0.873 121.281 120.400 0.012 0.000 3.150 458 K HA -0.128 4.174 4.320 -0.030 0.000 0.267 458 K C 0.953 177.567 176.600 0.023 0.000 1.028 458 K CA 0.435 56.728 56.287 0.010 0.000 0.753 458 K CB -1.896 30.595 32.500 -0.015 0.000 1.288 458 K HN 0.882 nan 8.250 nan 0.000 0.473 459 G N -0.598 108.231 108.800 0.048 0.000 2.159 459 G HA2 -0.264 3.678 3.960 -0.030 0.000 0.227 459 G HA3 -0.264 3.678 3.960 -0.030 0.000 0.227 459 G C -0.109 174.839 174.900 0.081 0.000 0.986 459 G CA -0.146 45.000 45.100 0.075 0.000 0.651 459 G HN 0.144 nan 8.290 nan 0.000 0.523 460 R N 0.276 120.808 120.500 0.054 0.000 2.643 460 R HA 0.404 4.726 4.340 -0.030 0.000 0.270 460 R C 0.966 177.306 176.300 0.067 0.000 1.061 460 R CA -0.493 55.635 56.100 0.046 0.000 1.107 460 R CB 0.438 30.746 30.300 0.013 0.000 0.999 460 R HN 0.207 nan 8.270 nan 0.000 0.460 461 V N 5.766 125.726 119.914 0.077 0.000 2.599 461 V HA 0.011 4.112 4.120 -0.030 0.000 0.300 461 V C -1.646 174.415 176.094 -0.054 0.000 1.034 461 V CA -0.792 61.553 62.300 0.076 0.000 1.115 461 V CB 0.298 32.183 31.823 0.103 0.000 0.934 461 V HN 0.619 nan 8.190 nan 0.000 0.485 462 P HA 0.100 nan 4.420 nan 0.000 0.270 462 P C -0.623 176.576 177.300 -0.168 0.000 1.223 462 P CA -0.034 62.856 63.100 -0.350 0.000 0.785 462 P CB -0.005 31.327 31.700 -0.612 0.000 0.923 463 Y N -2.118 118.096 120.300 -0.142 0.000 3.001 463 Y HA -0.177 4.353 4.550 -0.034 0.000 0.199 463 Y C -1.713 174.146 175.900 -0.069 0.000 1.320 463 Y CA -0.524 57.527 58.100 -0.082 0.000 0.974 463 Y CB -2.719 35.678 38.460 -0.105 0.000 1.291 463 Y HN 0.388 nan 8.280 nan 0.000 0.465 464 P HA 0.113 nan 4.420 nan 0.000 0.263 464 P C 1.249 178.565 177.300 0.026 0.000 1.175 464 P CA 2.048 65.160 63.100 0.021 0.000 0.761 464 P CB 0.767 32.470 31.700 0.004 0.000 0.794 465 G N 1.932 110.742 108.800 0.017 0.000 2.304 465 G HA2 -0.298 3.643 3.960 -0.030 0.000 0.252 465 G HA3 -0.298 3.643 3.960 -0.030 0.000 0.252 465 G C 0.139 175.034 174.900 -0.008 0.000 1.014 465 G CA 0.124 45.226 45.100 0.003 0.000 0.619 465 G HN 0.499 nan 8.290 nan 0.000 0.525 466 M N 1.667 121.265 119.600 -0.002 0.000 2.233 466 M HA 0.554 5.016 4.480 -0.030 0.000 0.355 466 M C 1.028 177.302 176.300 -0.042 0.000 1.191 466 M CA -0.702 54.574 55.300 -0.041 0.000 1.101 466 M CB 1.799 34.353 32.600 -0.076 0.000 1.592 466 M HN 0.410 nan 8.290 nan 0.000 0.461 467 V N 0.720 120.601 119.914 -0.056 0.000 3.214 467 V HA 0.273 4.375 4.120 -0.030 0.000 0.306 467 V C 1.011 177.055 176.094 -0.084 0.000 1.078 467 V CA -0.585 61.685 62.300 -0.049 0.000 1.077 467 V CB 0.528 32.329 31.823 -0.038 0.000 1.121 467 V HN 0.859 nan 8.190 nan 0.000 0.468 468 N N 1.048 119.709 118.700 -0.065 0.000 2.037 468 N HA -0.211 4.511 4.740 -0.030 0.000 0.196 468 N C 1.745 177.185 175.510 -0.117 0.000 1.034 468 N CA 2.307 55.305 53.050 -0.086 0.000 0.861 468 N CB -0.857 37.606 38.487 -0.040 0.000 1.039 468 N HN 0.819 nan 8.380 nan 0.000 0.427 469 R N 1.265 121.710 120.500 -0.091 0.000 2.105 469 R HA -0.062 4.260 4.340 -0.030 0.000 0.239 469 R C 1.975 178.203 176.300 -0.120 0.000 1.135 469 R CA 1.425 57.468 56.100 -0.095 0.000 0.967 469 R CB -0.240 30.017 30.300 -0.071 0.000 0.861 469 R HN 0.412 nan 8.270 nan 0.000 0.442 470 E N -0.655 119.468 120.200 -0.128 0.000 2.152 470 E HA -0.112 4.220 4.350 -0.030 0.000 0.192 470 E C 1.663 178.132 176.600 -0.218 0.000 0.983 470 E CA 1.098 57.408 56.400 -0.150 0.000 0.818 470 E CB 0.207 29.827 29.700 -0.134 0.000 0.758 470 E HN 0.217 nan 8.360 nan 0.000 0.467 471 V N 1.443 121.191 119.914 -0.277 0.000 2.295 471 V HA -0.254 3.847 4.120 -0.030 0.000 0.246 471 V C 2.463 178.351 176.094 -0.344 0.000 1.049 471 V CA 1.595 63.620 62.300 -0.459 0.000 1.024 471 V CB -0.477 30.961 31.823 -0.640 0.000 0.648 471 V HN 0.323 nan 8.190 nan 0.000 0.447 472 L N 0.293 121.368 121.223 -0.248 0.000 2.027 472 L HA -0.144 4.178 4.340 -0.030 0.000 0.206 472 L C 2.059 178.845 176.870 -0.141 0.000 1.074 472 L CA 2.081 56.807 54.840 -0.190 0.000 0.745 472 L CB -0.824 41.135 42.059 -0.167 0.000 0.898 472 L HN 0.275 nan 8.230 nan 0.000 0.433 473 D N -0.740 119.583 120.400 -0.128 0.000 2.133 473 D HA -0.195 4.426 4.640 -0.030 0.000 0.195 473 D C 2.192 178.447 176.300 -0.076 0.000 0.997 473 D CA 1.124 55.068 54.000 -0.094 0.000 0.840 473 D CB -0.053 40.693 40.800 -0.091 0.000 0.947 473 D HN 0.418 nan 8.370 nan 0.000 0.452 474 Q N -0.115 119.622 119.800 -0.105 0.000 2.163 474 Q HA 0.020 4.342 4.340 -0.030 0.000 0.198 474 Q C 2.429 178.468 176.000 0.065 0.000 0.954 474 Q CA 0.307 56.069 55.803 -0.068 0.000 0.851 474 Q CB -0.162 28.435 28.738 -0.236 0.000 0.928 474 Q HN 0.214 nan 8.270 nan 0.000 0.459 475 V N 1.678 121.614 119.914 0.037 0.000 2.515 475 V HA -0.182 3.920 4.120 -0.030 0.000 0.250 475 V C 2.158 178.308 176.094 0.092 0.000 1.058 475 V CA 1.413 63.786 62.300 0.122 0.000 1.064 475 V CB -0.321 31.554 31.823 0.086 0.000 0.675 475 V HN 0.254 nan 8.190 nan 0.000 0.461 476 E N 0.319 120.531 120.200 0.019 0.000 2.204 476 E HA -0.132 4.200 4.350 -0.030 0.000 0.195 476 E C 2.239 178.866 176.600 0.044 0.000 0.990 476 E CA 0.815 57.225 56.400 0.016 0.000 0.821 476 E CB -0.173 29.514 29.700 -0.022 0.000 0.750 476 E HN 0.555 nan 8.360 nan 0.000 0.477 477 R N -0.838 119.695 120.500 0.054 0.000 2.310 477 R HA 0.083 4.405 4.340 -0.030 0.000 0.202 477 R C 1.150 177.505 176.300 0.093 0.000 0.933 477 R CA 0.584 56.721 56.100 0.062 0.000 1.054 477 R CB 0.450 30.781 30.300 0.052 0.000 0.985 477 R HN 0.207 nan 8.270 nan 0.000 0.489 478 G N 0.454 109.325 108.800 0.119 0.000 2.195 478 G HA2 -0.329 3.612 3.960 -0.030 0.000 0.224 478 G HA3 -0.329 3.612 3.960 -0.030 0.000 0.224 478 G C -0.044 174.939 174.900 0.139 0.000 0.990 478 G CA -0.181 44.992 45.100 0.122 0.000 0.639 478 G HN 0.416 nan 8.290 nan 0.000 0.514 479 Y N 2.751 123.086 120.300 0.058 0.000 2.702 479 Y HA 0.503 5.034 4.550 -0.032 0.000 0.336 479 Y C 0.611 176.556 175.900 0.075 0.000 1.235 479 Y CA 0.258 58.395 58.100 0.062 0.000 1.492 479 Y CB 0.477 38.967 38.460 0.049 0.000 1.308 479 Y HN 0.231 nan 8.280 nan 0.000 0.589 480 R N 5.878 125.906 120.500 -0.787 0.000 2.698 480 R HA 0.301 4.623 4.340 -0.030 0.000 0.275 480 R C -0.920 174.840 176.300 -0.900 0.000 1.001 480 R CA -1.165 54.587 56.100 -0.580 0.000 0.896 480 R CB 1.712 31.919 30.300 -0.156 0.000 1.218 480 R HN 0.871 nan 8.270 nan 0.000 0.462 481 M N 4.115 123.334 119.600 -0.635 0.000 2.250 481 M HA 0.080 4.542 4.480 -0.030 0.000 0.337 481 M C -1.646 174.637 176.300 -0.029 0.000 1.161 481 M CA -0.416 54.673 55.300 -0.353 0.000 1.088 481 M CB 0.356 32.717 32.600 -0.398 0.000 1.639 481 M HN 0.194 nan 8.290 nan 0.000 0.447 482 P HA 0.084 nan 4.420 nan 0.000 0.278 482 P C -0.775 176.224 177.300 -0.500 0.000 1.266 482 P CA -0.727 62.252 63.100 -0.202 0.000 0.807 482 P CB 0.625 32.247 31.700 -0.130 0.000 1.094 483 C N 2.479 121.212 119.300 -0.944 0.000 2.517 483 C HA 0.079 4.521 4.460 -0.030 0.000 0.403 483 C C -1.808 173.025 174.990 -0.261 0.000 1.467 483 C CA -0.659 57.923 59.018 -0.726 0.000 1.542 483 C CB -1.909 25.553 27.740 -0.462 0.000 2.482 483 C HN 0.405 nan 8.230 nan 0.000 0.610 484 P HA 0.181 nan 4.420 nan 0.000 0.268 484 P C -2.441 174.829 177.300 -0.049 0.000 1.208 484 P CA -0.591 62.468 63.100 -0.068 0.000 0.777 484 P CB -0.166 31.517 31.700 -0.030 0.000 0.875 485 P HA -0.078 nan 4.420 nan 0.000 0.261 485 P C 0.155 177.457 177.300 0.004 0.000 1.173 485 P CA 0.812 63.901 63.100 -0.017 0.000 0.760 485 P CB -0.067 31.625 31.700 -0.013 0.000 0.783 486 E N -1.713 118.496 120.200 0.015 0.000 3.799 486 E HA -0.271 4.061 4.350 -0.030 0.000 0.320 486 E C 0.115 176.758 176.600 0.072 0.000 0.760 486 E CA 0.457 56.884 56.400 0.045 0.000 1.153 486 E CB -1.679 28.051 29.700 0.050 0.000 1.589 486 E HN 0.539 nan 8.360 nan 0.000 0.448 487 C N 1.728 121.057 119.300 0.048 0.000 2.435 487 C HA 0.400 4.842 4.460 -0.030 0.000 0.375 487 C C -2.052 172.992 174.990 0.090 0.000 1.281 487 C CA -1.743 57.315 59.018 0.067 0.000 1.963 487 C CB -0.090 27.669 27.740 0.030 0.000 2.490 487 C HN 0.021 nan 8.230 nan 0.000 0.557 488 P HA 0.247 nan 4.420 nan 0.000 0.269 488 P C 0.721 178.105 177.300 0.140 0.000 1.209 488 P CA 0.729 63.923 63.100 0.157 0.000 0.776 488 P CB 0.450 32.290 31.700 0.234 0.000 0.876 489 E N 1.554 121.823 120.200 0.114 0.000 2.160 489 E HA -0.240 4.091 4.350 -0.030 0.000 0.195 489 E C 1.892 178.574 176.600 0.135 0.000 0.991 489 E CA 2.164 58.635 56.400 0.119 0.000 0.810 489 E CB -1.464 28.286 29.700 0.083 0.000 0.742 489 E HN 0.602 nan 8.360 nan 0.000 0.466 490 S N -0.080 115.710 115.700 0.149 0.000 2.383 490 S HA -0.047 4.404 4.470 -0.030 0.000 0.227 490 S C 2.112 176.873 174.600 0.268 0.000 1.026 490 S CA 1.294 59.608 58.200 0.190 0.000 0.981 490 S CB -0.256 63.050 63.200 0.177 0.000 0.818 490 S HN 0.392 nan 8.310 nan 0.000 0.472 491 L N 1.820 123.213 121.223 0.284 0.000 2.093 491 L HA 0.013 4.334 4.340 -0.030 0.000 0.208 491 L C 2.545 179.422 176.870 0.012 0.000 1.085 491 L CA 1.932 56.864 54.840 0.153 0.000 0.755 491 L CB -1.036 41.038 42.059 0.025 0.000 0.904 491 L HN 0.541 nan 8.230 nan 0.000 0.435 492 H N -1.326 117.708 119.070 -0.061 0.000 2.423 492 H HA -0.176 4.361 4.556 -0.031 0.000 0.297 492 H C 1.656 176.863 175.328 -0.202 0.000 1.075 492 H CA 1.563 57.528 56.048 -0.139 0.000 1.342 492 H CB 0.287 30.008 29.762 -0.070 0.000 1.395 492 H HN 0.535 nan 8.280 nan 0.000 0.530 493 D N 0.211 120.502 120.400 -0.182 0.000 2.144 493 D HA -0.160 4.462 4.640 -0.030 0.000 0.199 493 D C 2.412 178.489 176.300 -0.373 0.000 0.984 493 D CA 0.785 54.631 54.000 -0.256 0.000 0.834 493 D CB -0.136 40.606 40.800 -0.095 0.000 0.955 493 D HN 0.316 nan 8.370 nan 0.000 0.465 494 L N -0.079 120.936 121.223 -0.348 0.000 2.083 494 L HA -0.086 4.236 4.340 -0.030 0.000 0.209 494 L C 2.219 178.737 176.870 -0.587 0.000 1.083 494 L CA 1.449 56.012 54.840 -0.461 0.000 0.752 494 L CB -0.366 41.414 42.059 -0.464 0.000 0.899 494 L HN 0.183 nan 8.230 nan 0.000 0.433 495 M N -2.008 117.144 119.600 -0.747 0.000 2.080 495 M HA -0.297 4.165 4.480 -0.030 0.000 0.260 495 M C 2.383 177.698 176.300 -1.643 0.000 1.068 495 M CA 1.985 56.485 55.300 -1.334 0.000 1.109 495 M CB -0.811 30.924 32.600 -1.442 0.000 1.342 495 M HN 0.349 nan 8.290 nan 0.000 0.405 496 C N 0.208 118.857 119.300 -1.084 0.000 2.419 496 C HA -0.130 4.312 4.460 -0.030 0.000 0.281 496 C C 2.649 177.368 174.990 -0.452 0.000 1.336 496 C CA 0.833 59.472 59.018 -0.631 0.000 1.770 496 C CB -1.131 26.332 27.740 -0.462 0.000 1.929 496 C HN 0.562 nan 8.230 nan 0.000 0.509 497 Q N -1.072 118.437 119.800 -0.485 0.000 2.123 497 Q HA -0.141 4.181 4.340 -0.030 0.000 0.199 497 Q C 2.271 178.071 176.000 -0.333 0.000 0.966 497 Q CA 1.526 57.118 55.803 -0.352 0.000 0.845 497 Q CB -0.198 28.327 28.738 -0.354 0.000 0.907 497 Q HN 0.686 nan 8.270 nan 0.000 0.439 498 C N -0.493 118.516 119.300 -0.484 0.000 2.432 498 C HA -0.090 4.352 4.460 -0.030 0.000 0.282 498 C C 1.166 175.992 174.990 -0.272 0.000 1.388 498 C CA 0.056 58.839 59.018 -0.391 0.000 1.777 498 C CB -0.741 26.685 27.740 -0.524 0.000 1.882 498 C HN 0.622 nan 8.230 nan 0.000 0.520 499 W N 1.370 122.387 121.300 -0.472 0.000 3.223 499 W HA 0.312 4.947 4.660 -0.042 0.000 0.389 499 W C 0.685 177.063 176.519 -0.236 0.000 1.118 499 W CA -0.959 55.894 57.345 -0.820 0.000 1.902 499 W CB -0.975 27.864 29.460 -1.035 0.000 1.094 499 W HN 0.312 nan 8.180 nan 0.000 0.666 500 R N 1.262 121.819 120.500 0.095 0.000 2.623 500 R HA -0.025 4.297 4.340 -0.030 0.000 0.271 500 R C 1.697 178.156 176.300 0.266 0.000 1.043 500 R CA 0.148 56.325 56.100 0.129 0.000 1.083 500 R CB 0.954 31.274 30.300 0.033 0.000 0.974 500 R HN 0.025 nan 8.270 nan 0.000 0.436 501 K N 2.374 122.901 120.400 0.212 0.000 2.032 501 K HA -0.180 4.121 4.320 -0.030 0.000 0.209 501 K C 0.358 177.039 176.600 0.135 0.000 1.048 501 K CA 1.996 58.400 56.287 0.195 0.000 0.927 501 K CB -0.133 32.443 32.500 0.128 0.000 0.712 501 K HN 0.766 nan 8.250 nan 0.000 0.441 502 D N 1.410 121.865 120.400 0.090 0.000 2.339 502 D HA 0.138 4.759 4.640 -0.030 0.000 0.241 502 D C -1.960 174.378 176.300 0.064 0.000 1.183 502 D CA -1.941 52.093 54.000 0.056 0.000 0.859 502 D CB 0.618 41.432 40.800 0.025 0.000 1.067 502 D HN 0.102 nan 8.370 nan 0.000 0.484 503 P HA -0.161 nan 4.420 nan 0.000 0.217 503 P C 1.792 179.114 177.300 0.036 0.000 1.151 503 P CA 2.286 65.428 63.100 0.071 0.000 0.849 503 P CB 0.207 31.936 31.700 0.049 0.000 0.787 504 E N 0.353 120.562 120.200 0.015 0.000 2.268 504 E HA -0.198 4.134 4.350 -0.030 0.000 0.195 504 E C 1.734 178.319 176.600 -0.025 0.000 0.995 504 E CA 1.021 57.419 56.400 -0.005 0.000 0.836 504 E CB -1.146 28.550 29.700 -0.007 0.000 0.763 504 E HN 0.373 nan 8.360 nan 0.000 0.491 505 E N -0.229 119.958 120.200 -0.022 0.000 2.478 505 E HA 0.075 4.406 4.350 -0.030 0.000 0.194 505 E C 0.405 176.954 176.600 -0.086 0.000 1.045 505 E CA -0.053 56.315 56.400 -0.052 0.000 0.868 505 E CB 0.133 29.809 29.700 -0.040 0.000 0.885 505 E HN 0.461 nan 8.360 nan 0.000 0.505 506 R N 2.003 122.465 120.500 -0.064 0.000 2.539 506 R HA 0.163 4.485 4.340 -0.030 0.000 0.275 506 R C -2.093 174.106 176.300 -0.169 0.000 1.077 506 R CA -1.362 54.674 56.100 -0.107 0.000 1.097 506 R CB -0.025 30.249 30.300 -0.043 0.000 1.018 506 R HN -0.038 nan 8.270 nan 0.000 0.483 507 P HA 0.007 nan 4.420 nan 0.000 0.274 507 P C -0.368 176.798 177.300 -0.224 0.000 1.246 507 P CA -0.398 62.538 63.100 -0.274 0.000 0.795 507 P CB 0.566 32.055 31.700 -0.352 0.000 1.006 508 T N -1.921 112.558 114.554 -0.124 0.000 2.813 508 T HA 0.157 4.489 4.350 -0.030 0.000 0.297 508 T C 1.040 175.661 174.700 -0.132 0.000 1.036 508 T CA -0.060 61.990 62.100 -0.082 0.000 1.044 508 T CB -0.150 68.741 68.868 0.039 0.000 0.993 508 T HN 0.109 nan 8.240 nan 0.000 0.535 509 F N 1.017 120.947 119.950 -0.033 0.000 2.234 509 F HA 0.112 4.637 4.527 -0.002 0.000 0.299 509 F C 3.086 178.860 175.800 -0.045 0.000 1.087 509 F CA 1.681 59.615 58.000 -0.109 0.000 1.340 509 F CB -1.239 37.671 39.000 -0.150 0.000 1.031 509 F HN 0.885 nan 8.300 nan 0.000 0.500 510 E N -0.140 120.161 120.200 0.169 0.000 2.070 510 E HA -0.323 4.009 4.350 -0.030 0.000 0.197 510 E C 1.960 178.623 176.600 0.104 0.000 1.004 510 E CA 1.848 58.321 56.400 0.122 0.000 0.805 510 E CB -1.805 27.962 29.700 0.111 0.000 0.744 510 E HN 0.622 nan 8.360 nan 0.000 0.451 511 Y N 0.644 120.952 120.300 0.013 0.000 2.145 511 Y HA -0.095 4.435 4.550 -0.033 0.000 0.286 511 Y C 2.344 178.264 175.900 0.034 0.000 1.145 511 Y CA 2.081 60.187 58.100 0.010 0.000 1.148 511 Y CB -0.272 38.163 38.460 -0.041 0.000 0.981 511 Y HN 0.193 nan 8.280 nan 0.000 0.507 512 L N 0.169 121.459 121.223 0.112 0.000 2.042 512 L HA -0.284 4.038 4.340 -0.030 0.000 0.210 512 L C 2.734 179.657 176.870 0.088 0.000 1.076 512 L CA 1.976 56.857 54.840 0.068 0.000 0.749 512 L CB -0.784 41.233 42.059 -0.071 0.000 0.893 512 L HN 0.329 nan 8.230 nan 0.000 0.432 513 Q N 0.045 119.883 119.800 0.063 0.000 2.030 513 Q HA -0.273 4.049 4.340 -0.030 0.000 0.204 513 Q C 2.296 178.327 176.000 0.052 0.000 0.986 513 Q CA 2.060 57.909 55.803 0.077 0.000 0.843 513 Q CB -0.132 28.651 28.738 0.074 0.000 0.904 513 Q HN 0.526 nan 8.270 nan 0.000 0.420 514 A N 0.335 123.148 122.820 -0.011 0.000 1.883 514 A HA -0.208 4.093 4.320 -0.030 0.000 0.217 514 A C 1.877 179.422 177.584 -0.064 0.000 1.186 514 A CA 1.459 53.463 52.037 -0.055 0.000 0.624 514 A CB -1.080 17.851 19.000 -0.115 0.000 0.822 514 A HN 0.642 nan 8.150 nan 0.000 0.444 515 F N 0.413 120.194 119.950 -0.281 0.000 2.134 515 F HA -0.129 4.378 4.527 -0.033 0.000 0.299 515 F C 1.813 177.595 175.800 -0.030 0.000 1.097 515 F CA 1.855 59.724 58.000 -0.219 0.000 1.264 515 F CB -0.182 38.640 39.000 -0.295 0.000 1.001 515 F HN 0.137 nan 8.300 nan 0.000 0.479 516 L N -0.086 121.243 121.223 0.177 0.000 2.131 516 L HA -0.096 4.226 4.340 -0.030 0.000 0.206 516 L C 2.292 179.192 176.870 0.051 0.000 1.087 516 L CA 1.091 56.001 54.840 0.115 0.000 0.767 516 L CB -0.736 41.431 42.059 0.181 0.000 0.917 516 L HN 0.098 nan 8.230 nan 0.000 0.441 517 E N 0.246 120.476 120.200 0.049 0.000 2.118 517 E HA -0.229 4.103 4.350 -0.030 0.000 0.195 517 E C 0.991 177.604 176.600 0.022 0.000 0.992 517 E CA 1.363 57.791 56.400 0.048 0.000 0.804 517 E CB -0.048 29.674 29.700 0.036 0.000 0.741 517 E HN 0.446 nan 8.360 nan 0.000 0.458 518 D N -0.873 119.492 120.400 -0.059 0.000 2.339 518 D HA -0.026 4.596 4.640 -0.030 0.000 0.217 518 D C 1.066 177.248 176.300 -0.197 0.000 1.050 518 D CA -0.004 53.932 54.000 -0.107 0.000 0.856 518 D CB -0.081 40.631 40.800 -0.147 0.000 0.922 518 D HN 0.147 nan 8.370 nan 0.000 0.518 519 Y N 0.701 120.761 120.300 -0.399 0.000 2.030 519 Y HA -0.328 4.207 4.550 -0.025 0.000 0.272 519 Y C 1.432 176.953 175.900 -0.631 0.000 1.185 519 Y CA 1.791 59.480 58.100 -0.685 0.000 1.120 519 Y CB -0.413 37.548 38.460 -0.832 0.000 0.955 519 Y HN -0.060 nan 8.280 nan 0.000 0.495 520 F N -1.517 118.383 119.950 -0.084 0.000 2.802 520 F HA -0.026 4.481 4.527 -0.034 0.000 0.300 520 F C 2.059 177.795 175.800 -0.106 0.000 1.168 520 F CA 1.228 59.170 58.000 -0.096 0.000 1.433 520 F CB -0.330 38.664 39.000 -0.009 0.000 1.115 520 F HN -0.037 nan 8.300 nan 0.000 0.582 521 T N -2.557 111.970 114.554 -0.045 0.000 3.026 521 T HA 0.013 4.345 4.350 -0.030 0.000 0.245 521 T C 2.035 176.662 174.700 -0.122 0.000 1.004 521 T CA 0.761 62.834 62.100 -0.045 0.000 1.069 521 T CB 0.126 68.981 68.868 -0.022 0.000 1.005 521 T HN 0.031 nan 8.240 nan 0.000 0.472 522 S N 0.825 116.398 115.700 -0.211 0.000 2.441 522 S HA 0.049 4.500 4.470 -0.030 0.000 0.224 522 S C 2.008 176.435 174.600 -0.288 0.000 1.043 522 S CA 0.780 58.848 58.200 -0.221 0.000 0.948 522 S CB 0.049 63.105 63.200 -0.240 0.000 0.810 522 S HN 0.434 nan 8.310 nan 0.000 0.504 523 T N 0.692 114.953 114.554 -0.488 0.000 3.085 523 T HA 0.202 4.533 4.350 -0.030 0.000 0.241 523 T C 0.176 174.567 174.700 -0.516 0.000 0.988 523 T CA 0.265 62.029 62.100 -0.560 0.000 1.117 523 T CB 0.215 68.518 68.868 -0.942 0.000 0.978 523 T HN 0.055 nan 8.240 nan 0.000 0.454 524 E N 1.790 121.605 120.200 -0.641 0.000 3.568 524 E HA 0.222 4.554 4.350 -0.030 0.000 0.213 524 E C -2.171 174.395 176.600 -0.055 0.000 1.197 524 E CA -1.686 54.530 56.400 -0.307 0.000 1.126 524 E CB 1.250 30.782 29.700 -0.279 0.000 1.285 524 E HN 0.294 nan 8.360 nan 0.000 0.418 525 P HA -0.103 nan 4.420 nan 0.000 0.230 525 P C 0.979 178.336 177.300 0.095 0.000 1.158 525 P CA 1.030 64.153 63.100 0.038 0.000 0.769 525 P CB 0.311 32.006 31.700 -0.007 0.000 0.807 526 Q N -1.212 118.645 119.800 0.094 0.000 2.217 526 Q HA 0.083 4.405 4.340 -0.030 0.000 0.217 526 Q C 0.495 176.563 176.000 0.113 0.000 0.844 526 Q CA -0.654 55.198 55.803 0.081 0.000 0.957 526 Q CB -1.261 27.499 28.738 0.036 0.000 1.127 526 Q HN 0.358 nan 8.270 nan 0.000 0.503 527 Y N 2.401 122.763 120.300 0.103 0.000 3.032 527 Y HA 0.098 4.631 4.550 -0.027 0.000 0.344 527 Y C -0.039 175.925 175.900 0.106 0.000 1.273 527 Y CA 0.742 58.935 58.100 0.155 0.000 1.588 527 Y CB 0.646 39.317 38.460 0.352 0.000 1.209 527 Y HN 0.273 nan 8.280 nan 0.000 0.597 528 Q N 7.951 127.238 119.800 -0.854 0.000 2.356 528 Q HA 0.366 4.687 4.340 -0.030 0.000 0.270 528 Q C -2.606 172.792 176.000 -1.002 0.000 1.058 528 Q CA -2.191 53.136 55.803 -0.793 0.000 0.802 528 Q CB 1.928 30.476 28.738 -0.317 0.000 1.303 528 Q HN 0.552 nan 8.270 nan 0.000 0.444 529 P HA 0.098 nan 4.420 nan 0.000 0.267 529 P C -0.100 177.133 177.300 -0.111 0.000 1.205 529 P CA 0.221 63.197 63.100 -0.207 0.000 0.765 529 P CB 0.786 32.471 31.700 -0.026 0.000 0.828 530 G N 1.728 110.515 108.800 -0.021 0.000 2.736 530 G HA2 0.441 4.383 3.960 -0.030 0.000 0.229 530 G HA3 0.441 4.383 3.960 -0.030 0.000 0.229 530 G C 1.133 176.037 174.900 0.007 0.000 1.380 530 G CA 0.236 45.331 45.100 -0.009 0.000 1.040 530 G HN 0.398 nan 8.290 nan 0.000 0.568 531 E N -0.710 119.492 120.200 0.003 0.000 2.107 531 E HA -0.062 4.270 4.350 -0.030 0.000 0.191 531 E C 1.835 178.433 176.600 -0.003 0.000 0.982 531 E CA 1.668 58.066 56.400 -0.004 0.000 0.809 531 E CB -0.403 29.291 29.700 -0.010 0.000 0.756 531 E HN 0.507 nan 8.360 nan 0.000 0.459 532 N N -1.731 116.974 118.700 0.009 0.000 2.503 532 N HA 0.242 4.964 4.740 -0.030 0.000 0.210 532 N C 0.454 175.987 175.510 0.037 0.000 1.077 532 N CA -0.002 53.052 53.050 0.006 0.000 0.855 532 N CB 1.056 39.541 38.487 -0.002 0.000 1.323 532 N HN 0.248 nan 8.380 nan 0.000 0.452 533 L N 0.000 121.266 121.223 0.072 0.000 2.949 533 L HA 0.000 4.322 4.340 -0.030 0.000 0.249 533 L CA 0.000 54.918 54.840 0.130 0.000 0.813 533 L CB 0.000 42.134 42.059 0.125 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502