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 3bgf_1_A DATA FIRST_RESID 323 DATA SEQUENCE cPFGEVFNAT KFPSVYAWER KKISNcVADY SVLXXSTFFS TFKcYGVSAT DATA SEQUENCE KLNDLCFSNV YADSFVVKGD DVRQIAPGQT GVIADYNYKL PDDFMGcVLA DATA SEQUENCE WNTRNIDATS TGNYNYKYRY LRHGKLRPFE RDISNVPFSP DGKPcTPPAL DATA SEQUENCE NcYWPLNDYG FYTTTGIGYQ PYRVVVLSFE 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 323 c HA 0.000 nan 4.570 nan 0.000 0.325 323 c C 0.000 174.166 174.090 0.126 0.000 1.270 323 c CA 0.000 56.382 56.329 0.088 0.000 1.963 323 c CB 0.000 42.604 42.510 0.157 0.000 2.134 324 P HA 0.353 nan 4.420 nan 0.000 0.267 324 P C -0.252 176.957 177.300 -0.152 0.000 1.205 324 P CA 0.324 63.415 63.100 -0.016 0.000 0.765 324 P CB 0.496 32.156 31.700 -0.066 0.000 0.828 325 F N 0.323 120.307 119.950 0.057 0.000 2.764 325 F HA 0.209 4.738 4.527 0.003 0.000 0.342 325 F C 2.340 178.246 175.800 0.177 0.000 0.873 325 F CA 0.386 58.460 58.000 0.124 0.000 1.086 325 F CB -0.536 38.578 39.000 0.189 0.000 0.937 325 F HN 0.375 nan 8.300 nan 0.000 0.623 326 G N 0.193 109.173 108.800 0.300 0.000 2.535 326 G HA2 -0.174 3.788 3.960 0.003 0.000 0.218 326 G HA3 -0.174 3.788 3.960 0.003 0.000 0.218 326 G C 1.183 176.185 174.900 0.171 0.000 1.122 326 G CA 0.876 46.103 45.100 0.212 0.000 0.769 326 G HN 0.388 nan 8.290 nan 0.000 0.549 327 E N -0.616 119.656 120.200 0.120 0.000 2.442 327 E HA 0.098 4.450 4.350 0.003 0.000 0.195 327 E C 2.071 178.704 176.600 0.055 0.000 1.030 327 E CA -0.057 56.385 56.400 0.070 0.000 0.869 327 E CB 0.445 30.155 29.700 0.016 0.000 0.857 327 E HN 0.384 nan 8.360 nan 0.000 0.505 328 V N -0.386 119.565 119.914 0.060 0.000 2.627 328 V HA -0.037 4.085 4.120 0.003 0.000 0.239 328 V C 1.556 177.733 176.094 0.138 0.000 1.077 328 V CA 0.838 63.114 62.300 -0.040 0.000 1.103 328 V CB -0.304 31.390 31.823 -0.216 0.000 0.802 328 V HN 0.171 nan 8.190 nan 0.000 0.482 329 F N 0.885 121.040 119.950 0.342 0.000 2.206 329 F HA 0.003 4.532 4.527 0.003 0.000 0.298 329 F C 1.780 177.811 175.800 0.385 0.000 1.090 329 F CA 1.079 59.329 58.000 0.416 0.000 1.323 329 F CB -0.016 39.107 39.000 0.205 0.000 1.028 329 F HN 0.190 nan 8.300 nan 0.000 0.492 330 N N 0.752 119.699 118.700 0.412 0.000 2.376 330 N HA 0.223 4.965 4.740 0.003 0.000 0.249 330 N C -0.173 175.518 175.510 0.302 0.000 1.140 330 N CA 0.084 53.306 53.050 0.286 0.000 0.870 330 N CB 0.211 38.772 38.487 0.124 0.000 1.124 330 N HN -0.022 nan 8.380 nan 0.000 0.505 331 A N 0.086 123.165 122.820 0.431 0.000 2.450 331 A HA 0.192 4.514 4.320 0.003 0.000 0.255 331 A C 1.486 179.308 177.584 0.397 0.000 1.096 331 A CA -0.027 52.231 52.037 0.368 0.000 0.778 331 A CB 0.363 19.548 19.000 0.307 0.000 1.031 331 A HN 0.182 nan 8.150 nan 0.000 0.494 332 T N 1.692 116.397 114.554 0.253 0.000 2.665 332 T HA -0.112 4.240 4.350 0.003 0.000 0.268 332 T C 0.935 175.798 174.700 0.272 0.000 1.035 332 T CA 2.131 64.360 62.100 0.215 0.000 1.151 332 T CB -0.270 68.683 68.868 0.141 0.000 0.862 332 T HN 0.858 nan 8.240 nan 0.000 0.438 333 K N -0.678 119.911 120.400 0.314 0.000 2.395 333 K HA 0.637 4.960 4.320 0.003 0.000 0.245 333 K C -1.599 175.355 176.600 0.591 0.000 1.017 333 K CA -0.885 55.632 56.287 0.383 0.000 0.852 333 K CB 1.627 34.259 32.500 0.220 0.000 1.311 333 K HN -0.028 nan 8.250 nan 0.000 0.452 334 F N 0.435 120.521 119.950 0.227 0.000 2.588 334 F HA 0.495 5.025 4.527 0.004 0.000 0.314 334 F C -2.303 173.698 175.800 0.334 0.000 1.069 334 F CA -2.189 55.959 58.000 0.246 0.000 0.931 334 F CB 1.884 40.998 39.000 0.191 0.000 1.260 334 F HN 0.494 nan 8.300 nan 0.000 0.465 335 P HA 0.351 nan 4.420 nan 0.000 0.284 335 P C -1.011 176.579 177.300 0.482 0.000 1.292 335 P CA -0.476 62.803 63.100 0.298 0.000 0.800 335 P CB 0.946 32.735 31.700 0.148 0.000 1.188 336 S N -0.647 115.260 115.700 0.345 0.000 2.586 336 S HA 0.150 4.622 4.470 0.003 0.000 0.274 336 S C 1.767 176.547 174.600 0.299 0.000 1.281 336 S CA -0.600 57.862 58.200 0.437 0.000 1.035 336 S CB 0.616 64.038 63.200 0.371 0.000 0.962 336 S HN 0.388 nan 8.310 nan 0.000 0.512 337 V N 1.208 121.324 119.914 0.338 0.000 2.233 337 V HA -0.318 3.804 4.120 0.003 0.000 0.252 337 V C 1.989 178.204 176.094 0.203 0.000 1.063 337 V CA 2.379 64.701 62.300 0.037 0.000 1.032 337 V CB -1.929 29.874 31.823 -0.035 0.000 0.645 337 V HN 1.009 nan 8.190 nan 0.000 0.446 338 Y N 2.445 122.884 120.300 0.233 0.000 2.256 338 Y HA 0.151 4.703 4.550 0.003 0.000 0.288 338 Y C 1.837 177.854 175.900 0.194 0.000 1.155 338 Y CA 1.079 59.320 58.100 0.236 0.000 1.203 338 Y CB -0.764 37.800 38.460 0.175 0.000 0.980 338 Y HN 0.318 nan 8.280 nan 0.000 0.530 339 A N 1.941 124.283 122.820 -0.797 0.000 3.003 339 A HA 0.229 4.551 4.320 0.003 0.000 0.301 339 A C -0.069 177.365 177.584 -0.250 0.000 1.280 339 A CA -0.654 50.961 52.037 -0.703 0.000 0.973 339 A CB -1.360 17.059 19.000 -0.968 0.000 1.110 339 A HN 0.534 nan 8.150 nan 0.000 0.590 340 W N 0.620 121.875 121.300 -0.075 0.000 2.193 340 W HA 0.420 5.082 4.660 0.003 0.000 0.338 340 W C -0.715 175.854 176.519 0.083 0.000 1.310 340 W CA -0.184 57.207 57.345 0.076 0.000 1.243 340 W CB 0.086 29.623 29.460 0.129 0.000 1.165 340 W HN 0.372 nan 8.180 nan 0.000 0.566 341 E N 1.903 122.275 120.200 0.286 0.000 2.212 341 E HA 0.482 4.834 4.350 0.003 0.000 0.270 341 E C -0.759 175.999 176.600 0.262 0.000 0.956 341 E CA -1.120 55.338 56.400 0.098 0.000 0.825 341 E CB 2.563 32.267 29.700 0.006 0.000 1.167 341 E HN 0.387 nan 8.360 nan 0.000 0.400 342 R N 1.570 122.162 120.500 0.152 0.000 2.740 342 R HA 0.422 4.764 4.340 0.003 0.000 0.282 342 R C -1.296 175.068 176.300 0.106 0.000 0.969 342 R CA -0.721 55.511 56.100 0.220 0.000 0.918 342 R CB 1.398 31.866 30.300 0.281 0.000 1.175 342 R HN 0.369 nan 8.270 nan 0.000 0.464 343 K N 2.731 123.193 120.400 0.103 0.000 2.471 343 K HA 0.226 4.548 4.320 0.003 0.000 0.252 343 K C -1.371 175.269 176.600 0.067 0.000 0.938 343 K CA -0.767 55.544 56.287 0.040 0.000 0.796 343 K CB 1.603 34.077 32.500 -0.044 0.000 1.161 343 K HN 0.511 nan 8.250 nan 0.000 0.425 344 K N 4.912 125.351 120.400 0.065 0.000 2.312 344 K HA 0.225 4.547 4.320 0.003 0.000 0.287 344 K C -1.008 175.522 176.600 -0.116 0.000 1.062 344 K CA -0.397 55.905 56.287 0.025 0.000 0.934 344 K CB 0.468 33.026 32.500 0.097 0.000 1.027 344 K HN 0.416 nan 8.250 nan 0.000 0.478 345 I N 3.738 124.177 120.570 -0.219 0.000 2.389 345 I HA 0.228 4.400 4.170 0.003 0.000 0.288 345 I C -0.729 175.293 176.117 -0.158 0.000 0.999 345 I CA 0.228 61.401 61.300 -0.213 0.000 1.129 345 I CB 1.767 39.586 38.000 -0.301 0.000 1.288 345 I HN 0.777 nan 8.210 nan 0.000 0.444 346 S N 3.934 119.582 115.700 -0.087 0.000 2.611 346 S HA 0.581 5.053 4.470 0.003 0.000 0.268 346 S C -0.941 173.661 174.600 0.004 0.000 1.156 346 S CA -1.053 57.132 58.200 -0.025 0.000 0.817 346 S CB 1.575 64.752 63.200 -0.038 0.000 1.122 346 S HN 0.489 nan 8.310 nan 0.000 0.466 347 N N 0.046 118.766 118.700 0.033 0.000 2.663 347 N HA -0.118 4.625 4.740 0.003 0.000 0.263 347 N C -0.070 175.463 175.510 0.039 0.000 1.109 347 N CA 1.148 54.218 53.050 0.034 0.000 0.701 347 N CB -2.364 36.133 38.487 0.018 0.000 0.879 347 N HN 1.771 nan 8.380 nan 0.000 0.550 348 c N -4.070 114.569 118.600 0.066 0.000 3.010 348 c HA 0.714 5.286 4.570 0.003 0.000 0.312 348 c C -0.526 173.634 174.090 0.116 0.000 1.329 348 c CA -0.557 55.817 56.329 0.075 0.000 1.214 348 c CB 0.996 43.544 42.510 0.064 0.000 1.367 348 c HN 0.762 nan 8.230 nan 0.000 0.434 349 V N -2.266 117.716 119.914 0.114 0.000 3.232 349 V HA 1.088 5.210 4.120 0.003 0.000 0.303 349 V C -0.256 175.881 176.094 0.072 0.000 1.311 349 V CA -0.000 62.372 62.300 0.120 0.000 1.061 349 V CB 0.925 32.806 31.823 0.096 0.000 1.085 349 V HN 2.960 nan 8.190 nan 0.000 0.447 350 A N 0.069 122.856 122.820 -0.054 0.000 2.608 350 A HA 0.710 5.032 4.320 0.003 0.000 0.292 350 A C -1.590 175.764 177.584 -0.385 0.000 1.066 350 A CA -0.536 51.380 52.037 -0.202 0.000 0.676 350 A CB 1.569 20.412 19.000 -0.261 0.000 1.277 350 A HN 0.864 nan 8.150 nan 0.000 0.413 351 D N 1.000 121.220 120.400 -0.299 0.000 2.358 351 D HA 0.238 4.880 4.640 0.003 0.000 0.258 351 D C -0.216 175.874 176.300 -0.350 0.000 1.223 351 D CA 0.767 54.626 54.000 -0.235 0.000 0.886 351 D CB 0.323 41.039 40.800 -0.140 0.000 1.120 351 D HN 0.435 nan 8.370 nan 0.000 0.482 352 Y N 0.851 121.104 120.300 -0.079 0.000 2.471 352 Y HA -0.005 4.547 4.550 0.003 0.000 0.321 352 Y C 1.993 177.837 175.900 -0.095 0.000 1.195 352 Y CA 0.007 58.056 58.100 -0.084 0.000 1.272 352 Y CB 0.054 38.527 38.460 0.023 0.000 1.097 352 Y HN 0.235 nan 8.280 nan 0.000 0.507 353 S N -1.394 114.291 115.700 -0.024 0.000 2.470 353 S HA -0.060 4.412 4.470 0.003 0.000 0.222 353 S C 1.870 176.398 174.600 -0.120 0.000 1.024 353 S CA 0.424 58.595 58.200 -0.047 0.000 0.931 353 S CB -0.135 63.040 63.200 -0.041 0.000 0.791 353 S HN 0.277 nan 8.310 nan 0.000 0.513 354 V N 2.671 122.479 119.914 -0.177 0.000 3.330 354 V HA -0.009 4.113 4.120 0.003 0.000 0.273 354 V C 0.409 176.368 176.094 -0.224 0.000 1.179 354 V CA 0.666 62.830 62.300 -0.227 0.000 1.174 354 V CB -1.756 29.894 31.823 -0.289 0.000 0.794 354 V HN 0.413 nan 8.190 nan 0.000 0.527 359 T N 2.048 116.555 114.554 -0.078 0.000 3.067 359 T HA 0.107 4.459 4.350 0.003 0.000 0.261 359 T C 1.352 175.991 174.700 -0.102 0.000 1.110 359 T CA 0.813 62.880 62.100 -0.055 0.000 1.113 359 T CB -0.421 68.417 68.868 -0.049 0.000 0.917 359 T HN 0.489 nan 8.240 nan 0.000 0.499 360 F N 1.466 121.163 119.950 -0.422 0.000 2.171 360 F HA 0.159 4.687 4.527 0.003 0.000 0.300 360 F C 0.252 175.688 175.800 -0.607 0.000 1.090 360 F CA 0.449 58.054 58.000 -0.658 0.000 1.293 360 F CB -0.196 38.156 39.000 -1.080 0.000 1.013 360 F HN 0.065 nan 8.300 nan 0.000 0.486 361 F N -0.435 119.466 119.950 -0.083 0.000 2.397 361 F HA 0.226 4.756 4.527 0.004 0.000 0.331 361 F C 1.513 177.355 175.800 0.070 0.000 1.090 361 F CA -0.110 57.886 58.000 -0.008 0.000 1.065 361 F CB 1.246 40.282 39.000 0.060 0.000 1.184 361 F HN -0.168 nan 8.300 nan 0.000 0.499 362 S N -0.803 115.113 115.700 0.360 0.000 2.497 362 S HA 0.170 4.642 4.470 0.003 0.000 0.218 362 S C 0.316 175.065 174.600 0.248 0.000 1.023 362 S CA 0.037 58.394 58.200 0.263 0.000 0.913 362 S CB 0.090 63.473 63.200 0.305 0.000 0.800 362 S HN 0.562 nan 8.310 nan 0.000 0.505 363 T N 2.378 117.112 114.554 0.300 0.000 3.031 363 T HA 0.545 4.897 4.350 0.003 0.000 0.305 363 T C -1.950 172.929 174.700 0.299 0.000 0.985 363 T CA -0.327 61.911 62.100 0.230 0.000 1.008 363 T CB 1.192 70.149 68.868 0.148 0.000 1.005 363 T HN 0.285 nan 8.240 nan 0.000 0.444 364 F N 3.990 123.992 119.950 0.087 0.000 2.959 364 F HA 0.573 5.102 4.527 0.004 0.000 0.379 364 F C -1.052 174.774 175.800 0.044 0.000 1.215 364 F CA -0.891 57.137 58.000 0.047 0.000 1.190 364 F CB 0.551 39.573 39.000 0.036 0.000 1.574 364 F HN 0.273 nan 8.300 nan 0.000 0.575 365 K N 5.081 125.349 120.400 -0.219 0.000 2.426 365 K HA 0.635 4.957 4.320 0.003 0.000 0.254 365 K C -1.241 175.190 176.600 -0.282 0.000 0.936 365 K CA -0.635 55.444 56.287 -0.347 0.000 0.801 365 K CB 1.868 34.264 32.500 -0.173 0.000 1.139 365 K HN 0.434 nan 8.250 nan 0.000 0.424 366 c N 2.317 120.643 118.600 -0.457 0.000 2.366 366 c HA 0.562 5.134 4.570 0.003 0.000 0.345 366 c C -0.670 173.202 174.090 -0.362 0.000 1.209 366 c CA -0.847 55.358 56.329 -0.206 0.000 2.050 366 c CB -0.370 42.040 42.510 -0.167 0.000 2.359 366 c HN 0.684 nan 8.230 nan 0.000 0.527 367 Y N -0.246 120.079 120.300 0.041 0.000 2.499 367 Y HA 0.611 5.163 4.550 0.003 0.000 0.347 367 Y C 1.106 176.977 175.900 -0.048 0.000 0.987 367 Y CA 0.600 58.724 58.100 0.041 0.000 1.044 367 Y CB 1.587 40.178 38.460 0.218 0.000 1.245 367 Y HN 0.936 nan 8.280 nan 0.000 0.461 368 G N 0.248 109.123 108.800 0.125 0.000 2.530 368 G HA2 -0.289 3.673 3.960 0.003 0.000 0.247 368 G HA3 -0.289 3.673 3.960 0.003 0.000 0.247 368 G C -0.097 174.814 174.900 0.018 0.000 1.067 368 G CA 0.688 45.822 45.100 0.056 0.000 0.650 368 G HN 0.574 nan 8.290 nan 0.000 0.531 369 V N -0.036 119.880 119.914 0.004 0.000 3.166 369 V HA 0.792 4.914 4.120 0.003 0.000 0.317 369 V C 0.558 176.623 176.094 -0.049 0.000 1.136 369 V CA 0.065 62.351 62.300 -0.023 0.000 1.035 369 V CB 1.813 33.615 31.823 -0.034 0.000 1.110 369 V HN 0.472 nan 8.190 nan 0.000 0.450 370 S N 0.215 115.880 115.700 -0.059 0.000 2.480 370 S HA 0.530 5.002 4.470 0.003 0.000 0.286 370 S C 1.060 175.616 174.600 -0.073 0.000 1.180 370 S CA 0.048 58.206 58.200 -0.070 0.000 1.075 370 S CB 1.380 64.548 63.200 -0.053 0.000 0.996 370 S HN 0.962 nan 8.310 nan 0.000 0.487 371 A N 3.568 126.325 122.820 -0.106 0.000 2.019 371 A HA -0.061 4.261 4.320 0.003 0.000 0.219 371 A C 2.109 179.706 177.584 0.021 0.000 1.164 371 A CA 2.182 54.163 52.037 -0.093 0.000 0.644 371 A CB -1.158 17.683 19.000 -0.265 0.000 0.805 371 A HN 0.953 nan 8.150 nan 0.000 0.449 372 T N -2.382 112.172 114.554 -0.001 0.000 3.009 372 T HA 0.087 4.439 4.350 0.003 0.000 0.258 372 T C 0.940 175.651 174.700 0.018 0.000 1.063 372 T CA 0.815 62.931 62.100 0.026 0.000 1.139 372 T CB -0.186 68.689 68.868 0.010 0.000 0.890 372 T HN 0.399 nan 8.240 nan 0.000 0.471 373 K N 1.445 121.839 120.400 -0.010 0.000 2.363 373 K HA 0.480 4.802 4.320 0.003 0.000 0.240 373 K C 0.151 176.728 176.600 -0.039 0.000 1.169 373 K CA -0.207 56.068 56.287 -0.021 0.000 1.131 373 K CB 0.404 32.884 32.500 -0.034 0.000 1.771 373 K HN 0.292 nan 8.250 nan 0.000 0.380 374 L N 0.099 121.309 121.223 -0.022 0.000 2.435 374 L HA 0.034 4.376 4.340 0.003 0.000 0.195 374 L C 1.262 178.150 176.870 0.029 0.000 1.072 374 L CA 0.073 54.862 54.840 -0.084 0.000 0.833 374 L CB -0.006 41.939 42.059 -0.190 0.000 1.081 374 L HN 0.405 nan 8.230 nan 0.000 0.485 375 N N 0.708 119.493 118.700 0.140 0.000 2.635 375 N HA -0.128 4.614 4.740 0.003 0.000 0.191 375 N C 0.126 175.686 175.510 0.084 0.000 1.155 375 N CA 0.848 54.017 53.050 0.198 0.000 0.927 375 N CB -0.201 38.383 38.487 0.161 0.000 0.976 375 N HN 0.340 nan 8.380 nan 0.000 0.448 376 D N -0.068 120.341 120.400 0.015 0.000 2.368 376 D HA 0.201 4.843 4.640 0.003 0.000 0.218 376 D C 0.232 176.462 176.300 -0.118 0.000 1.112 376 D CA 0.122 54.099 54.000 -0.038 0.000 0.834 376 D CB 0.778 41.555 40.800 -0.039 0.000 0.953 376 D HN 0.182 nan 8.370 nan 0.000 0.505 377 L N -0.252 120.852 121.223 -0.198 0.000 2.393 377 L HA 0.446 4.788 4.340 0.003 0.000 0.260 377 L C -0.638 175.805 176.870 -0.711 0.000 1.002 377 L CA -0.891 53.667 54.840 -0.470 0.000 0.818 377 L CB 2.807 44.481 42.059 -0.642 0.000 1.369 377 L HN -0.173 nan 8.230 nan 0.000 0.412 378 C N 1.506 120.406 119.300 -0.668 0.000 2.365 378 C HA 0.656 5.118 4.460 0.003 0.000 0.351 378 C C -0.594 173.960 174.990 -0.727 0.000 1.240 378 C CA -0.341 58.365 59.018 -0.521 0.000 2.062 378 C CB -0.008 27.600 27.740 -0.219 0.000 2.387 378 C HN 0.441 nan 8.230 nan 0.000 0.537 379 F N 2.306 122.277 119.950 0.036 0.000 2.499 379 F HA 0.268 4.797 4.527 0.004 0.000 0.333 379 F C 1.266 177.108 175.800 0.071 0.000 1.138 379 F CA -0.602 57.440 58.000 0.070 0.000 0.945 379 F CB 1.261 40.355 39.000 0.157 0.000 1.181 379 F HN 0.653 nan 8.300 nan 0.000 0.435 380 S N 0.960 116.779 115.700 0.199 0.000 2.447 380 S HA 0.034 4.507 4.470 0.003 0.000 0.233 380 S C 0.409 175.076 174.600 0.111 0.000 1.006 380 S CA 0.736 59.012 58.200 0.127 0.000 0.957 380 S CB -0.232 63.025 63.200 0.096 0.000 0.773 380 S HN 0.572 nan 8.310 nan 0.000 0.507 381 N N -0.299 118.483 118.700 0.136 0.000 2.308 381 N HA 0.574 5.316 4.740 0.003 0.000 0.283 381 N C -2.002 173.450 175.510 -0.096 0.000 1.105 381 N CA -0.435 52.582 53.050 -0.056 0.000 0.840 381 N CB 2.449 40.884 38.487 -0.087 0.000 1.633 381 N HN 0.021 nan 8.380 nan 0.000 0.476 382 V N 2.381 122.085 119.914 -0.351 0.000 2.638 382 V HA 0.513 4.635 4.120 0.003 0.000 0.306 382 V C -1.366 174.386 176.094 -0.570 0.000 1.052 382 V CA -0.588 61.531 62.300 -0.301 0.000 0.885 382 V CB 1.476 33.276 31.823 -0.038 0.000 0.999 382 V HN 0.552 nan 8.190 nan 0.000 0.424 383 Y N 2.368 122.621 120.300 -0.080 0.000 2.350 383 Y HA 0.747 5.299 4.550 0.003 0.000 0.338 383 Y C 0.335 176.219 175.900 -0.027 0.000 0.961 383 Y CA -0.686 57.388 58.100 -0.042 0.000 1.100 383 Y CB 2.129 40.568 38.460 -0.034 0.000 1.179 383 Y HN 0.704 nan 8.280 nan 0.000 0.454 384 A N 3.039 125.930 122.820 0.118 0.000 2.288 384 A HA 0.610 4.932 4.320 0.003 0.000 0.320 384 A C -1.148 176.494 177.584 0.098 0.000 1.217 384 A CA -0.704 51.363 52.037 0.050 0.000 0.840 384 A CB 0.339 19.300 19.000 -0.065 0.000 1.179 384 A HN 0.654 nan 8.150 nan 0.000 0.504 385 D N 1.757 122.211 120.400 0.090 0.000 2.308 385 D HA 0.527 5.169 4.640 0.003 0.000 0.242 385 D C -0.499 175.761 176.300 -0.067 0.000 1.059 385 D CA 0.163 54.253 54.000 0.149 0.000 0.830 385 D CB 1.823 42.730 40.800 0.178 0.000 1.161 385 D HN 0.311 nan 8.370 nan 0.000 0.494 386 S N 1.507 117.201 115.700 -0.009 0.000 2.537 386 S HA 0.883 5.355 4.470 0.003 0.000 0.301 386 S C -0.474 174.170 174.600 0.074 0.000 1.092 386 S CA -0.674 57.400 58.200 -0.210 0.000 1.048 386 S CB 0.970 63.814 63.200 -0.592 0.000 1.053 386 S HN 0.468 nan 8.310 nan 0.000 0.501 387 F N -1.274 118.807 119.950 0.219 0.000 3.174 387 F HA 0.597 5.126 4.527 0.003 0.000 0.333 387 F C -2.202 173.719 175.800 0.201 0.000 1.090 387 F CA -1.309 56.846 58.000 0.258 0.000 0.853 387 F CB 0.243 39.340 39.000 0.161 0.000 1.463 387 F HN 0.311 nan 8.300 nan 0.000 0.451 388 V N 1.969 122.168 119.914 0.475 0.000 2.604 388 V HA 0.861 4.983 4.120 0.003 0.000 0.305 388 V C -0.695 175.552 176.094 0.256 0.000 1.043 388 V CA -0.208 62.124 62.300 0.053 0.000 0.888 388 V CB 1.681 33.150 31.823 -0.590 0.000 0.995 388 V HN 1.322 nan 8.190 nan 0.000 0.429 389 V N 1.807 121.764 119.914 0.072 0.000 3.159 389 V HA 0.675 4.797 4.120 0.003 0.000 0.308 389 V C -0.466 175.466 176.094 -0.270 0.000 1.190 389 V CA -1.146 61.168 62.300 0.023 0.000 1.037 389 V CB 1.946 33.869 31.823 0.167 0.000 1.060 389 V HN 0.877 nan 8.190 nan 0.000 0.437 390 K N 1.081 121.175 120.400 -0.508 0.000 2.276 390 K HA 0.404 4.726 4.320 0.003 0.000 0.259 390 K C 1.350 177.819 176.600 -0.218 0.000 1.001 390 K CA 0.566 56.692 56.287 -0.268 0.000 0.927 390 K CB 1.033 33.393 32.500 -0.233 0.000 0.969 390 K HN 1.090 nan 8.250 nan 0.000 0.490 391 G N 2.648 111.330 108.800 -0.197 0.000 2.586 391 G HA2 -0.315 3.647 3.960 0.003 0.000 0.218 391 G HA3 -0.315 3.647 3.960 0.003 0.000 0.218 391 G C 0.823 175.469 174.900 -0.424 0.000 1.216 391 G CA 1.181 45.966 45.100 -0.525 0.000 0.786 391 G HN 0.860 nan 8.290 nan 0.000 0.583 392 D N 0.756 120.963 120.400 -0.321 0.000 2.311 392 D HA -0.038 4.604 4.640 0.003 0.000 0.212 392 D C 1.499 177.676 176.300 -0.204 0.000 0.972 392 D CA 0.835 54.673 54.000 -0.270 0.000 0.887 392 D CB -0.149 40.463 40.800 -0.313 0.000 0.915 392 D HN 0.225 nan 8.370 nan 0.000 0.497 393 D N -0.940 119.351 120.400 -0.182 0.000 2.339 393 D HA 0.008 4.650 4.640 0.003 0.000 0.217 393 D C 1.991 178.228 176.300 -0.105 0.000 1.050 393 D CA 0.002 53.935 54.000 -0.112 0.000 0.856 393 D CB 0.435 41.216 40.800 -0.030 0.000 0.922 393 D HN 0.050 nan 8.370 nan 0.000 0.518 394 V N 1.539 121.351 119.914 -0.168 0.000 2.307 394 V HA -0.259 3.863 4.120 0.003 0.000 0.245 394 V C 2.313 178.354 176.094 -0.088 0.000 1.045 394 V CA 1.708 63.925 62.300 -0.139 0.000 1.024 394 V CB -0.421 31.256 31.823 -0.244 0.000 0.651 394 V HN 0.229 nan 8.190 nan 0.000 0.449 395 R N 1.284 121.723 120.500 -0.101 0.000 2.355 395 R HA -0.167 4.175 4.340 0.003 0.000 0.219 395 R C 1.666 177.928 176.300 -0.064 0.000 1.107 395 R CA 1.363 57.423 56.100 -0.066 0.000 1.021 395 R CB -0.981 29.278 30.300 -0.068 0.000 0.852 395 R HN 0.562 nan 8.270 nan 0.000 0.475 396 Q N 0.303 120.058 119.800 -0.074 0.000 2.451 396 Q HA 0.133 4.475 4.340 0.003 0.000 0.206 396 Q C -0.068 175.879 176.000 -0.088 0.000 0.947 396 Q CA 0.190 55.942 55.803 -0.085 0.000 0.937 396 Q CB 0.352 29.037 28.738 -0.089 0.000 1.025 396 Q HN 0.360 nan 8.270 nan 0.000 0.511 397 I N 1.492 122.026 120.570 -0.060 0.000 2.191 397 I HA 0.368 4.540 4.170 0.003 0.000 0.289 397 I C -0.086 175.937 176.117 -0.156 0.000 1.141 397 I CA -0.050 61.212 61.300 -0.063 0.000 1.430 397 I CB -0.825 37.187 38.000 0.021 0.000 1.497 397 I HN -0.081 nan 8.210 nan 0.000 0.636 398 A N 7.080 129.745 122.820 -0.258 0.000 2.597 398 A HA 0.755 5.077 4.320 0.003 0.000 0.292 398 A C -2.918 174.428 177.584 -0.395 0.000 1.057 398 A CA -0.909 50.868 52.037 -0.432 0.000 0.674 398 A CB 1.466 20.324 19.000 -0.236 0.000 1.278 398 A HN 0.168 nan 8.150 nan 0.000 0.416 399 P HA 0.309 nan 4.420 nan 0.000 0.269 399 P C 0.949 178.157 177.300 -0.153 0.000 1.215 399 P CA 1.801 64.746 63.100 -0.259 0.000 0.780 399 P CB 0.496 32.102 31.700 -0.155 0.000 0.898 400 G N 0.301 109.027 108.800 -0.124 0.000 2.258 400 G HA2 -0.216 3.746 3.960 0.003 0.000 0.274 400 G HA3 -0.216 3.746 3.960 0.003 0.000 0.274 400 G C 0.092 174.938 174.900 -0.089 0.000 1.021 400 G CA -0.006 45.043 45.100 -0.085 0.000 0.798 400 G HN 0.577 nan 8.290 nan 0.000 0.507 401 Q N -0.183 119.544 119.800 -0.121 0.000 2.222 401 Q HA 0.642 4.984 4.340 0.003 0.000 0.252 401 Q C 0.070 175.996 176.000 -0.123 0.000 0.926 401 Q CA 0.003 55.739 55.803 -0.112 0.000 0.899 401 Q CB 1.728 30.392 28.738 -0.122 0.000 1.250 401 Q HN 0.229 nan 8.270 nan 0.000 0.441 402 T N 0.229 114.716 114.554 -0.111 0.000 2.863 402 T HA 0.850 5.202 4.350 0.003 0.000 0.285 402 T C -0.354 174.267 174.700 -0.132 0.000 1.009 402 T CA -0.378 61.647 62.100 -0.126 0.000 0.989 402 T CB 1.682 70.491 68.868 -0.098 0.000 1.004 402 T HN 0.768 nan 8.240 nan 0.000 0.455 403 G N 0.514 109.209 108.800 -0.175 0.000 2.339 403 G HA2 0.264 4.226 3.960 0.003 0.000 0.302 403 G HA3 0.264 4.226 3.960 0.003 0.000 0.302 403 G C 0.426 175.186 174.900 -0.233 0.000 1.425 403 G CA -0.331 44.670 45.100 -0.165 0.000 0.899 403 G HN 0.524 nan 8.290 nan 0.000 0.619 404 V N 1.031 120.843 119.914 -0.170 0.000 2.317 404 V HA -0.194 3.928 4.120 0.003 0.000 0.251 404 V C 2.765 178.792 176.094 -0.111 0.000 1.065 404 V CA 2.139 64.370 62.300 -0.115 0.000 1.049 404 V CB -0.793 31.020 31.823 -0.016 0.000 0.651 404 V HN 0.658 nan 8.190 nan 0.000 0.450 405 I N 0.731 121.229 120.570 -0.119 0.000 2.162 405 I HA -0.144 4.028 4.170 0.003 0.000 0.238 405 I C 2.805 178.865 176.117 -0.095 0.000 1.076 405 I CA 1.935 63.192 61.300 -0.071 0.000 1.353 405 I CB -1.885 36.076 38.000 -0.064 0.000 1.063 405 I HN 0.309 nan 8.210 nan 0.000 0.408 406 A N 0.902 123.638 122.820 -0.141 0.000 1.908 406 A HA -0.233 4.089 4.320 0.003 0.000 0.218 406 A C 1.996 179.457 177.584 -0.204 0.000 1.181 406 A CA 2.191 54.126 52.037 -0.170 0.000 0.627 406 A CB -0.688 18.206 19.000 -0.177 0.000 0.818 406 A HN 0.416 nan 8.150 nan 0.000 0.445 407 D N -1.664 118.555 120.400 -0.301 0.000 2.097 407 D HA -0.086 4.556 4.640 0.003 0.000 0.197 407 D C 1.050 177.161 176.300 -0.315 0.000 0.984 407 D CA 1.422 55.148 54.000 -0.456 0.000 0.826 407 D CB -0.232 40.029 40.800 -0.899 0.000 0.973 407 D HN 0.609 nan 8.370 nan 0.000 0.460 408 Y N -0.271 120.028 120.300 -0.001 0.000 2.500 408 Y HA 0.325 4.877 4.550 0.003 0.000 0.246 408 Y C 1.498 177.454 175.900 0.093 0.000 1.146 408 Y CA -0.396 57.724 58.100 0.034 0.000 1.230 408 Y CB 0.142 38.617 38.460 0.024 0.000 1.214 408 Y HN -0.043 nan 8.280 nan 0.000 0.526 409 N N -1.503 117.316 118.700 0.199 0.000 2.663 409 N HA 0.030 4.773 4.740 0.003 0.000 0.250 409 N C -0.901 174.740 175.510 0.218 0.000 1.043 409 N CA 0.391 53.584 53.050 0.238 0.000 0.929 409 N CB 1.092 39.701 38.487 0.203 0.000 1.665 409 N HN 0.110 nan 8.380 nan 0.000 0.484 410 Y N 1.677 121.878 120.300 -0.166 0.000 2.298 410 Y HA 0.365 4.917 4.550 0.004 0.000 0.322 410 Y C -1.512 174.161 175.900 -0.379 0.000 1.138 410 Y CA -0.900 56.956 58.100 -0.407 0.000 1.127 410 Y CB 1.107 39.055 38.460 -0.853 0.000 1.178 410 Y HN -0.248 nan 8.280 nan 0.000 0.428 411 K N 5.954 125.935 120.400 -0.697 0.000 2.244 411 K HA 0.648 4.970 4.320 0.003 0.000 0.260 411 K C -1.924 174.136 176.600 -0.899 0.000 0.951 411 K CA -0.356 55.578 56.287 -0.589 0.000 0.826 411 K CB 1.069 33.347 32.500 -0.370 0.000 1.108 411 K HN 0.769 nan 8.250 nan 0.000 0.433 412 L N 6.289 127.071 121.223 -0.735 0.000 2.322 412 L HA 0.589 4.931 4.340 0.003 0.000 0.279 412 L C -1.891 174.653 176.870 -0.543 0.000 1.036 412 L CA -2.218 52.105 54.840 -0.863 0.000 0.807 412 L CB 1.732 43.271 42.059 -0.866 0.000 1.226 412 L HN 0.660 nan 8.230 nan 0.000 0.433 413 P HA 0.110 nan 4.420 nan 0.000 0.274 413 P C -0.624 176.643 177.300 -0.056 0.000 1.246 413 P CA -0.380 62.623 63.100 -0.162 0.000 0.795 413 P CB 1.108 32.802 31.700 -0.010 0.000 1.006 414 D N 0.112 120.498 120.400 -0.025 0.000 2.219 414 D HA -0.135 4.507 4.640 0.003 0.000 0.205 414 D C 1.008 177.349 176.300 0.068 0.000 0.970 414 D CA 1.438 55.441 54.000 0.006 0.000 0.851 414 D CB -0.422 40.379 40.800 0.002 0.000 0.943 414 D HN 0.529 nan 8.370 nan 0.000 0.488 415 D N -0.305 120.151 120.400 0.094 0.000 2.358 415 D HA -0.085 4.557 4.640 0.003 0.000 0.224 415 D C 0.332 176.734 176.300 0.171 0.000 1.123 415 D CA -0.705 53.365 54.000 0.117 0.000 0.833 415 D CB -1.030 39.828 40.800 0.097 0.000 0.946 415 D HN 0.004 nan 8.370 nan 0.000 0.505 416 F N 1.993 121.969 119.950 0.044 0.000 2.635 416 F HA 0.061 4.591 4.527 0.003 0.000 0.379 416 F C 0.175 176.076 175.800 0.168 0.000 1.094 416 F CA 0.088 58.139 58.000 0.084 0.000 1.300 416 F CB 0.497 39.470 39.000 -0.045 0.000 1.035 416 F HN 0.003 nan 8.300 nan 0.000 0.581 417 M N 7.267 126.467 119.600 -0.666 0.000 2.007 417 M HA 0.591 5.073 4.480 0.003 0.000 0.285 417 M C -0.595 175.326 176.300 -0.631 0.000 0.893 417 M CA 0.156 55.185 55.300 -0.452 0.000 0.925 417 M CB 0.656 33.227 32.600 -0.048 0.000 1.568 417 M HN 0.841 nan 8.290 nan 0.000 0.414 418 G N 2.126 110.519 108.800 -0.678 0.000 2.317 418 G HA2 0.418 4.380 3.960 0.003 0.000 0.293 418 G HA3 0.418 4.380 3.960 0.003 0.000 0.293 418 G C -2.058 172.958 174.900 0.193 0.000 1.287 418 G CA -0.694 44.274 45.100 -0.221 0.000 0.850 418 G HN 0.660 nan 8.290 nan 0.000 0.515 419 c N -0.235 118.552 118.600 0.312 0.000 2.507 419 c HA 0.779 5.351 4.570 0.003 0.000 0.319 419 c C 0.244 174.570 174.090 0.393 0.000 1.208 419 c CA -0.614 55.943 56.329 0.379 0.000 1.619 419 c CB 0.920 43.642 42.510 0.353 0.000 2.230 419 c HN 0.619 nan 8.230 nan 0.000 0.492 420 V N 3.941 124.077 119.914 0.369 0.000 2.370 420 V HA 0.517 4.639 4.120 0.003 0.000 0.283 420 V C -0.463 175.774 176.094 0.238 0.000 1.023 420 V CA -0.198 62.258 62.300 0.259 0.000 0.857 420 V CB 1.130 33.088 31.823 0.225 0.000 0.985 420 V HN 0.626 nan 8.190 nan 0.000 0.443 421 L N 4.423 125.765 121.223 0.198 0.000 2.346 421 L HA 0.962 5.304 4.340 0.003 0.000 0.274 421 L C 0.097 177.120 176.870 0.255 0.000 1.007 421 L CA -0.128 54.816 54.840 0.175 0.000 0.818 421 L CB 1.933 43.992 42.059 -0.000 0.000 1.284 421 L HN 0.792 nan 8.230 nan 0.000 0.424 422 A N 1.787 124.822 122.820 0.359 0.000 2.572 422 A HA 0.915 5.237 4.320 0.003 0.000 0.295 422 A C -2.217 175.750 177.584 0.637 0.000 1.072 422 A CA -0.509 51.746 52.037 0.363 0.000 0.691 422 A CB 1.431 20.532 19.000 0.169 0.000 1.291 422 A HN 0.833 nan 8.150 nan 0.000 0.404 423 W N 1.431 122.833 121.300 0.170 0.000 3.419 423 W HA 0.572 5.234 4.660 0.002 0.000 0.298 423 W C -1.203 175.044 176.519 -0.454 0.000 1.260 423 W CA -0.681 56.631 57.345 -0.054 0.000 1.199 423 W CB 0.862 30.165 29.460 -0.263 0.000 1.349 423 W HN 0.665 nan 8.180 nan 0.000 0.557 424 N N 1.731 120.021 118.700 -0.683 0.000 2.475 424 N HA 0.147 4.889 4.740 0.003 0.000 0.267 424 N C 0.219 175.320 175.510 -0.681 0.000 1.169 424 N CA 1.178 53.483 53.050 -1.243 0.000 0.947 424 N CB 1.241 39.194 38.487 -0.891 0.000 1.061 424 N HN 0.643 nan 8.380 nan 0.000 0.466 425 T N 0.812 114.929 114.554 -0.729 0.000 3.380 425 T HA 0.166 4.518 4.350 0.003 0.000 0.289 425 T C 1.396 175.869 174.700 -0.379 0.000 1.012 425 T CA -0.614 61.205 62.100 -0.469 0.000 0.944 425 T CB 0.224 68.774 68.868 -0.530 0.000 1.172 425 T HN 0.581 nan 8.240 nan 0.000 0.502 426 R N 2.894 123.176 120.500 -0.363 0.000 2.096 426 R HA -0.240 4.103 4.340 0.003 0.000 0.240 426 R C 2.082 178.292 176.300 -0.149 0.000 1.139 426 R CA 2.617 58.571 56.100 -0.243 0.000 0.952 426 R CB -0.487 29.707 30.300 -0.177 0.000 0.854 426 R HN 0.546 nan 8.270 nan 0.000 0.436 427 N N 1.619 120.244 118.700 -0.124 0.000 2.258 427 N HA -0.204 4.538 4.740 0.003 0.000 0.187 427 N C 1.798 177.279 175.510 -0.049 0.000 1.012 427 N CA 2.212 55.221 53.050 -0.069 0.000 0.870 427 N CB -0.577 37.878 38.487 -0.053 0.000 0.977 427 N HN 0.727 nan 8.380 nan 0.000 0.434 428 I N -5.831 114.699 120.570 -0.067 0.000 4.187 428 I HA 0.343 4.515 4.170 0.003 0.000 0.326 428 I C 0.393 176.496 176.117 -0.023 0.000 1.302 428 I CA 0.136 61.419 61.300 -0.028 0.000 1.196 428 I CB 0.351 38.349 38.000 -0.003 0.000 1.095 428 I HN -0.260 nan 8.210 nan 0.000 0.411 429 D N 1.907 122.257 120.400 -0.083 0.000 2.479 429 D HA 0.378 5.020 4.640 0.003 0.000 0.216 429 D C 0.870 177.162 176.300 -0.014 0.000 1.110 429 D CA 0.281 54.256 54.000 -0.041 0.000 0.841 429 D CB 1.436 42.121 40.800 -0.192 0.000 1.040 429 D HN 0.382 nan 8.370 nan 0.000 0.505 430 A N 0.154 122.939 122.820 -0.058 0.000 2.294 430 A HA 0.698 5.021 4.320 0.003 0.000 0.330 430 A C 0.022 177.611 177.584 0.009 0.000 1.133 430 A CA -0.087 51.955 52.037 0.009 0.000 0.836 430 A CB 1.370 20.371 19.000 0.001 0.000 1.190 430 A HN -0.058 nan 8.150 nan 0.000 0.492 431 T N 0.022 114.574 114.554 -0.003 0.000 2.903 431 T HA 0.385 4.738 4.350 0.003 0.000 0.299 431 T C 1.260 175.964 174.700 0.007 0.000 1.093 431 T CA 0.164 62.257 62.100 -0.012 0.000 1.002 431 T CB 1.711 70.556 68.868 -0.039 0.000 1.127 431 T HN 0.838 nan 8.240 nan 0.000 0.488 432 S N 0.620 116.342 115.700 0.038 0.000 2.399 432 S HA -0.125 4.347 4.470 0.003 0.000 0.231 432 S C 1.854 176.527 174.600 0.121 0.000 1.022 432 S CA 1.531 59.781 58.200 0.082 0.000 0.983 432 S CB -0.648 62.591 63.200 0.064 0.000 0.803 432 S HN 0.895 nan 8.310 nan 0.000 0.480 433 T N -1.942 112.649 114.554 0.062 0.000 3.069 433 T HA 0.531 4.884 4.350 0.003 0.000 0.252 433 T C 0.871 175.530 174.700 -0.069 0.000 1.053 433 T CA 0.143 62.296 62.100 0.089 0.000 0.964 433 T CB 0.003 68.916 68.868 0.074 0.000 1.005 433 T HN 1.189 nan 8.240 nan 0.000 0.532 434 G N 1.388 109.973 108.800 -0.357 0.000 3.225 434 G HA2 -0.006 3.956 3.960 0.003 0.000 0.686 434 G HA3 -0.006 3.956 3.960 0.003 0.000 0.686 434 G C -1.127 173.506 174.900 -0.446 0.000 1.105 434 G CA -0.923 43.616 45.100 -0.935 0.000 0.831 434 G HN 0.534 nan 8.290 nan 0.000 0.578 435 N N 0.878 119.330 118.700 -0.413 0.000 2.437 435 N HA 0.581 5.323 4.740 0.003 0.000 0.259 435 N C 0.069 175.441 175.510 -0.230 0.000 0.983 435 N CA -0.873 52.094 53.050 -0.138 0.000 0.937 435 N CB 0.646 39.172 38.487 0.065 0.000 1.122 435 N HN 0.461 nan 8.380 nan 0.000 0.499 436 Y N 1.817 122.103 120.300 -0.023 0.000 2.636 436 Y HA 0.315 4.867 4.550 0.003 0.000 0.260 436 Y C 1.292 177.193 175.900 0.002 0.000 1.177 436 Y CA -0.463 57.627 58.100 -0.017 0.000 1.209 436 Y CB 0.271 38.700 38.460 -0.053 0.000 1.166 436 Y HN 0.538 nan 8.280 nan 0.000 0.531 437 N N -0.077 118.667 118.700 0.073 0.000 2.309 437 N HA -0.142 4.600 4.740 0.003 0.000 0.182 437 N C -0.443 175.017 175.510 -0.084 0.000 1.018 437 N CA 0.975 53.974 53.050 -0.085 0.000 0.876 437 N CB -0.114 38.204 38.487 -0.281 0.000 0.972 437 N HN 0.261 nan 8.380 nan 0.000 0.434 438 Y N 1.598 122.057 120.300 0.265 0.000 2.316 438 Y HA 0.234 4.785 4.550 0.003 0.000 0.331 438 Y C 0.833 176.922 175.900 0.314 0.000 1.083 438 Y CA -0.456 57.861 58.100 0.362 0.000 1.206 438 Y CB 0.876 39.675 38.460 0.565 0.000 1.195 438 Y HN -0.109 nan 8.280 nan 0.000 0.497 439 K N 2.726 123.401 120.400 0.459 0.000 2.482 439 K HA 0.685 5.007 4.320 0.003 0.000 0.257 439 K C -1.821 174.950 176.600 0.285 0.000 0.969 439 K CA -1.106 55.307 56.287 0.210 0.000 0.842 439 K CB 2.787 35.373 32.500 0.142 0.000 1.359 439 K HN 0.662 nan 8.250 nan 0.000 0.441 440 Y N -1.917 118.373 120.300 -0.017 0.000 2.562 440 Y HA 0.527 5.079 4.550 0.003 0.000 0.345 440 Y C -0.917 174.974 175.900 -0.014 0.000 1.045 440 Y CA -1.345 56.764 58.100 0.016 0.000 1.028 440 Y CB 1.524 39.880 38.460 -0.173 0.000 1.297 440 Y HN 0.689 nan 8.280 nan 0.000 0.463 441 R N 2.412 123.056 120.500 0.239 0.000 2.340 441 R HA 0.197 4.539 4.340 0.003 0.000 0.300 441 R C -0.682 175.819 176.300 0.335 0.000 1.069 441 R CA -0.200 55.967 56.100 0.112 0.000 0.984 441 R CB 0.304 30.642 30.300 0.064 0.000 1.003 441 R HN 0.985 nan 8.270 nan 0.000 0.459 442 Y N 3.284 123.582 120.300 -0.003 0.000 2.500 442 Y HA 0.399 4.951 4.550 0.004 0.000 0.246 442 Y C -1.005 174.709 175.900 -0.310 0.000 1.146 442 Y CA -0.594 57.541 58.100 0.058 0.000 1.230 442 Y CB 0.536 39.088 38.460 0.154 0.000 1.214 442 Y HN 0.233 nan 8.280 nan 0.000 0.526 443 L N 2.633 123.264 121.223 -0.988 0.000 2.409 443 L HA 0.682 5.024 4.340 0.003 0.000 0.272 443 L C -0.729 175.407 176.870 -1.224 0.000 0.980 443 L CA -0.877 53.112 54.840 -1.419 0.000 0.826 443 L CB 2.438 43.397 42.059 -1.832 0.000 1.268 443 L HN 0.147 nan 8.230 nan 0.000 0.407 444 R N 1.350 121.136 120.500 -1.191 0.000 2.633 444 R HA 0.271 4.613 4.340 0.003 0.000 0.255 444 R C -1.479 174.686 176.300 -0.226 0.000 1.106 444 R CA -0.779 54.991 56.100 -0.551 0.000 0.959 444 R CB 1.384 31.381 30.300 -0.505 0.000 1.259 444 R HN 0.614 nan 8.270 nan 0.000 0.453 445 H N 2.214 121.396 119.070 0.187 0.000 3.015 445 H HA 0.270 4.829 4.556 0.004 0.000 0.268 445 H C 0.582 175.976 175.328 0.110 0.000 1.113 445 H CA 1.286 57.420 56.048 0.144 0.000 1.479 445 H CB 0.811 30.614 29.762 0.068 0.000 1.493 445 H HN 0.928 nan 8.280 nan 0.000 0.486 446 G N 3.064 112.001 108.800 0.229 0.000 2.879 446 G HA2 -0.190 3.773 3.960 0.003 0.000 0.686 446 G HA3 -0.190 3.773 3.960 0.003 0.000 0.686 446 G C -0.555 174.485 174.900 0.233 0.000 1.115 446 G CA -0.942 44.273 45.100 0.193 0.000 0.770 446 G HN 0.514 nan 8.290 nan 0.000 0.601 447 K N 0.858 121.367 120.400 0.181 0.000 2.168 447 K HA 0.529 4.852 4.320 0.003 0.000 0.258 447 K C 1.104 177.765 176.600 0.101 0.000 1.010 447 K CA -0.516 55.853 56.287 0.137 0.000 0.929 447 K CB 0.827 33.322 32.500 -0.008 0.000 0.998 447 K HN 0.447 nan 8.250 nan 0.000 0.479 448 L N 2.177 123.449 121.223 0.082 0.000 2.439 448 L HA 0.164 4.506 4.340 0.003 0.000 0.269 448 L C 0.590 177.457 176.870 -0.005 0.000 1.179 448 L CA -0.122 54.754 54.840 0.059 0.000 0.828 448 L CB 0.508 42.606 42.059 0.067 0.000 1.106 448 L HN 0.442 nan 8.230 nan 0.000 0.467 449 R N 2.781 123.286 120.500 0.008 0.000 2.459 449 R HA 0.269 4.611 4.340 0.003 0.000 0.281 449 R C -2.252 174.006 176.300 -0.070 0.000 1.050 449 R CA -1.686 54.402 56.100 -0.020 0.000 1.055 449 R CB 0.237 30.548 30.300 0.019 0.000 1.045 449 R HN 0.334 nan 8.270 nan 0.000 0.495 450 P HA -0.185 nan 4.420 nan 0.000 0.260 450 P C -0.533 176.664 177.300 -0.172 0.000 1.147 450 P CA 0.972 63.882 63.100 -0.317 0.000 0.758 450 P CB 0.042 31.617 31.700 -0.207 0.000 0.744 451 F N -1.272 118.523 119.950 -0.259 0.000 3.006 451 F HA -0.245 4.284 4.527 0.003 0.000 0.289 451 F C 1.101 176.995 175.800 0.156 0.000 0.772 451 F CA 1.154 59.066 58.000 -0.147 0.000 1.162 451 F CB -2.159 36.812 39.000 -0.048 0.000 1.382 451 F HN 0.350 nan 8.300 nan 0.000 0.406 452 E N 0.860 121.196 120.200 0.228 0.000 2.342 452 E HA 0.502 4.854 4.350 0.003 0.000 0.257 452 E C 0.363 177.193 176.600 0.384 0.000 1.150 452 E CA -0.729 55.816 56.400 0.242 0.000 0.926 452 E CB 0.939 30.719 29.700 0.134 0.000 1.074 452 E HN 0.306 nan 8.360 nan 0.000 0.449 453 R N 2.045 122.673 120.500 0.214 0.000 2.510 453 R HA 0.191 4.533 4.340 0.003 0.000 0.287 453 R C -2.043 174.301 176.300 0.073 0.000 1.084 453 R CA -0.582 55.587 56.100 0.116 0.000 0.934 453 R CB 1.228 31.338 30.300 -0.318 0.000 1.201 453 R HN 0.467 nan 8.270 nan 0.000 0.431 454 D N 5.633 126.121 120.400 0.146 0.000 2.505 454 D HA 0.208 4.850 4.640 0.003 0.000 0.250 454 D C 0.377 176.816 176.300 0.232 0.000 1.164 454 D CA -0.642 53.447 54.000 0.147 0.000 0.870 454 D CB 1.283 42.170 40.800 0.146 0.000 1.160 454 D HN 0.638 nan 8.370 nan 0.000 0.549 455 I N 1.429 122.113 120.570 0.190 0.000 3.762 455 I HA 0.207 4.380 4.170 0.003 0.000 0.333 455 I C 1.197 177.432 176.117 0.197 0.000 1.566 455 I CA -0.422 61.069 61.300 0.319 0.000 1.129 455 I CB 0.323 38.443 38.000 0.201 0.000 1.218 455 I HN 0.181 nan 8.210 nan 0.000 0.456 456 S N 1.037 116.810 115.700 0.121 0.000 2.353 456 S HA -0.270 4.202 4.470 0.003 0.000 0.222 456 S C 1.262 175.908 174.600 0.077 0.000 1.035 456 S CA 1.327 59.577 58.200 0.083 0.000 1.025 456 S CB -0.738 62.503 63.200 0.069 0.000 0.902 456 S HN 0.792 nan 8.310 nan 0.000 0.440 457 N N 0.825 119.553 118.700 0.048 0.000 2.671 457 N HA -0.145 4.597 4.740 0.003 0.000 0.261 457 N C -1.283 174.328 175.510 0.169 0.000 1.053 457 N CA 0.515 53.615 53.050 0.083 0.000 0.732 457 N CB -1.055 37.469 38.487 0.060 0.000 0.887 457 N HN 0.382 nan 8.380 nan 0.000 0.546 458 V N 1.974 121.960 119.914 0.120 0.000 2.495 458 V HA 0.434 4.556 4.120 0.003 0.000 0.298 458 V C -1.803 174.297 176.094 0.010 0.000 1.031 458 V CA -1.372 60.978 62.300 0.085 0.000 0.871 458 V CB 1.663 33.515 31.823 0.049 0.000 0.988 458 V HN 0.195 nan 8.190 nan 0.000 0.432 459 P HA -0.060 nan 4.420 nan 0.000 0.261 459 P C -0.835 176.388 177.300 -0.129 0.000 1.165 459 P CA 0.475 63.361 63.100 -0.358 0.000 0.759 459 P CB 0.077 31.468 31.700 -0.516 0.000 0.772 460 F N 2.884 122.695 119.950 -0.232 0.000 2.404 460 F HA 0.493 5.022 4.527 0.004 0.000 0.339 460 F C 0.210 175.979 175.800 -0.052 0.000 1.105 460 F CA -0.066 57.854 58.000 -0.133 0.000 1.087 460 F CB 1.209 40.089 39.000 -0.199 0.000 1.143 460 F HN 0.129 nan 8.300 nan 0.000 0.491 461 S N 7.221 122.530 115.700 -0.651 0.000 2.707 461 S HA 0.390 4.863 4.470 0.003 0.000 0.303 461 S C -1.888 172.391 174.600 -0.536 0.000 1.132 461 S CA -1.608 56.365 58.200 -0.377 0.000 1.046 461 S CB 1.456 64.519 63.200 -0.228 0.000 1.004 461 S HN 0.496 nan 8.310 nan 0.000 0.483 462 P HA -0.100 nan 4.420 nan 0.000 0.219 462 P C 0.417 177.715 177.300 -0.003 0.000 1.146 462 P CA 1.186 64.277 63.100 -0.014 0.000 0.808 462 P CB 0.083 31.875 31.700 0.153 0.000 0.779 463 D N -0.382 119.979 120.400 -0.065 0.000 2.078 463 D HA -0.033 4.609 4.640 0.003 0.000 0.193 463 D C 1.916 178.119 176.300 -0.162 0.000 0.990 463 D CA 2.251 56.201 54.000 -0.083 0.000 0.827 463 D CB -0.828 39.920 40.800 -0.087 0.000 0.975 463 D HN 0.319 nan 8.370 nan 0.000 0.451 464 G N -1.433 107.214 108.800 -0.255 0.000 2.367 464 G HA2 -0.164 3.798 3.960 0.003 0.000 0.181 464 G HA3 -0.164 3.798 3.960 0.003 0.000 0.181 464 G C 0.161 174.885 174.900 -0.293 0.000 1.000 464 G CA -0.413 44.421 45.100 -0.443 0.000 0.693 464 G HN 0.058 nan 8.290 nan 0.000 0.480 465 K N 1.319 121.599 120.400 -0.199 0.000 2.202 465 K HA 0.515 4.837 4.320 0.003 0.000 0.264 465 K C -2.540 173.973 176.600 -0.145 0.000 1.010 465 K CA -1.794 54.403 56.287 -0.149 0.000 0.940 465 K CB 0.757 33.187 32.500 -0.116 0.000 0.983 465 K HN 0.104 nan 8.250 nan 0.000 0.475 466 P HA 0.151 nan 4.420 nan 0.000 0.276 466 P C -0.481 176.752 177.300 -0.113 0.000 1.243 466 P CA -0.506 62.529 63.100 -0.108 0.000 0.768 466 P CB 0.329 31.980 31.700 -0.082 0.000 0.856 467 c N 0.598 119.116 118.600 -0.136 0.000 2.667 467 c HA 0.827 5.399 4.570 0.003 0.000 0.323 467 c C -0.273 173.718 174.090 -0.164 0.000 1.214 467 c CA -0.529 55.712 56.329 -0.147 0.000 1.721 467 c CB 1.136 43.541 42.510 -0.174 0.000 2.275 467 c HN 0.470 nan 8.230 nan 0.000 0.491 468 T N 3.608 118.074 114.554 -0.148 0.000 2.815 468 T HA 0.558 4.910 4.350 0.003 0.000 0.289 468 T C -2.570 172.036 174.700 -0.157 0.000 1.000 468 T CA -0.377 61.639 62.100 -0.141 0.000 0.958 468 T CB 1.222 70.042 68.868 -0.080 0.000 0.944 468 T HN 0.738 nan 8.240 nan 0.000 0.442 469 P HA 0.256 nan 4.420 nan 0.000 0.269 469 P C -2.330 174.936 177.300 -0.057 0.000 1.215 469 P CA -1.278 61.718 63.100 -0.174 0.000 0.780 469 P CB -0.021 31.538 31.700 -0.235 0.000 0.898 470 P HA 0.220 nan 4.420 nan 0.000 0.243 470 P C 0.125 177.363 177.300 -0.102 0.000 1.668 470 P CA -0.190 62.873 63.100 -0.061 0.000 0.898 470 P CB -0.463 31.225 31.700 -0.019 0.000 1.637 471 A N 0.501 123.241 122.820 -0.133 0.000 2.448 471 A HA 0.224 4.546 4.320 0.003 0.000 0.239 471 A C 0.131 177.604 177.584 -0.184 0.000 1.080 471 A CA -0.075 51.879 52.037 -0.138 0.000 0.779 471 A CB -0.106 18.809 19.000 -0.141 0.000 1.026 471 A HN 0.148 nan 8.150 nan 0.000 0.499 472 L N 1.570 122.702 121.223 -0.152 0.000 2.418 472 L HA 0.258 4.600 4.340 0.003 0.000 0.265 472 L C 1.054 177.797 176.870 -0.212 0.000 1.143 472 L CA 0.713 55.451 54.840 -0.170 0.000 0.809 472 L CB -0.001 42.004 42.059 -0.090 0.000 1.124 472 L HN 0.832 nan 8.230 nan 0.000 0.456 473 N N -0.803 117.730 118.700 -0.279 0.000 2.828 473 N HA -0.218 4.524 4.740 0.003 0.000 0.248 473 N C -0.487 174.814 175.510 -0.349 0.000 1.044 473 N CA 0.803 53.740 53.050 -0.188 0.000 0.851 473 N CB -1.416 37.050 38.487 -0.035 0.000 1.136 473 N HN 0.541 nan 8.380 nan 0.000 0.572 474 c N 1.500 119.717 118.600 -0.638 0.000 2.298 474 c HA 0.673 5.245 4.570 0.003 0.000 0.323 474 c C -0.308 173.329 174.090 -0.755 0.000 1.284 474 c CA -0.465 55.553 56.329 -0.517 0.000 1.577 474 c CB -0.423 41.850 42.510 -0.395 0.000 2.249 474 c HN 0.260 nan 8.230 nan 0.000 0.497 475 Y N 1.889 122.082 120.300 -0.177 0.000 2.576 475 Y HA 0.484 5.036 4.550 0.003 0.000 0.346 475 Y C -0.504 175.229 175.900 -0.278 0.000 1.018 475 Y CA -0.772 57.228 58.100 -0.167 0.000 1.050 475 Y CB 0.934 39.380 38.460 -0.023 0.000 1.280 475 Y HN 0.690 nan 8.280 nan 0.000 0.474 476 W N 4.144 125.536 121.300 0.153 0.000 2.331 476 W HA 0.338 5.001 4.660 0.004 0.000 0.306 476 W C -1.625 174.863 176.519 -0.052 0.000 1.162 476 W CA -1.643 55.729 57.345 0.044 0.000 1.232 476 W CB 0.835 30.316 29.460 0.035 0.000 1.235 476 W HN 0.353 nan 8.180 nan 0.000 0.479 477 P HA -0.083 nan 4.420 nan 0.000 0.230 477 P C -0.035 177.184 177.300 -0.135 0.000 1.158 477 P CA 1.139 64.074 63.100 -0.275 0.000 0.769 477 P CB 0.629 32.209 31.700 -0.201 0.000 0.807 478 L N 0.017 121.253 121.223 0.022 0.000 2.317 478 L HA 0.455 4.797 4.340 0.003 0.000 0.281 478 L C 0.231 177.045 176.870 -0.093 0.000 1.024 478 L CA -0.822 53.961 54.840 -0.095 0.000 0.810 478 L CB 1.352 43.253 42.059 -0.263 0.000 1.240 478 L HN -0.166 nan 8.230 nan 0.000 0.427 479 N N 0.481 118.946 118.700 -0.392 0.000 2.240 479 N HA 0.315 5.057 4.740 0.003 0.000 0.302 479 N C -1.530 173.611 175.510 -0.615 0.000 1.106 479 N CA -0.593 52.121 53.050 -0.561 0.000 0.778 479 N CB 1.927 39.898 38.487 -0.860 0.000 1.431 479 N HN 0.365 nan 8.380 nan 0.000 0.479 480 D N 1.682 121.905 120.400 -0.295 0.000 2.280 480 D HA 0.143 4.785 4.640 0.003 0.000 0.243 480 D C -0.370 175.929 176.300 -0.002 0.000 1.129 480 D CA 0.115 54.074 54.000 -0.069 0.000 0.848 480 D CB 0.183 41.086 40.800 0.172 0.000 1.107 480 D HN 0.375 nan 8.370 nan 0.000 0.471 481 Y N 0.771 121.063 120.300 -0.014 0.000 2.712 481 Y HA 0.261 4.813 4.550 0.004 0.000 0.333 481 Y C 1.530 177.110 175.900 -0.534 0.000 1.225 481 Y CA 0.019 57.977 58.100 -0.236 0.000 1.499 481 Y CB 0.700 38.868 38.460 -0.487 0.000 1.288 481 Y HN 0.330 nan 8.280 nan 0.000 0.575 482 G N 4.431 113.005 108.800 -0.376 0.000 2.716 482 G HA2 0.426 4.388 3.960 0.003 0.000 0.333 482 G HA3 0.426 4.388 3.960 0.003 0.000 0.333 482 G C -1.357 173.270 174.900 -0.455 0.000 1.168 482 G CA -0.445 44.233 45.100 -0.703 0.000 1.064 482 G HN 0.350 nan 8.290 nan 0.000 0.479 483 F N 2.736 122.520 119.950 -0.276 0.000 2.377 483 F HA 0.403 4.932 4.527 0.003 0.000 0.360 483 F C 0.022 175.697 175.800 -0.209 0.000 1.147 483 F CA -1.240 56.688 58.000 -0.119 0.000 1.170 483 F CB 0.129 39.087 39.000 -0.069 0.000 1.339 483 F HN 0.324 nan 8.300 nan 0.000 0.552 484 Y N -0.121 120.235 120.300 0.093 0.000 2.453 484 Y HA 0.225 4.777 4.550 0.002 0.000 0.326 484 Y C 1.638 177.574 175.900 0.060 0.000 1.186 484 Y CA -0.735 57.393 58.100 0.047 0.000 1.200 484 Y CB 1.175 39.646 38.460 0.018 0.000 1.247 484 Y HN 0.420 nan 8.280 nan 0.000 0.482 485 T N -1.234 113.439 114.554 0.198 0.000 3.118 485 T HA -0.072 4.280 4.350 0.003 0.000 0.260 485 T C 1.361 176.125 174.700 0.107 0.000 1.139 485 T CA 1.591 63.759 62.100 0.114 0.000 1.085 485 T CB -0.392 68.522 68.868 0.076 0.000 0.934 485 T HN 0.878 nan 8.240 nan 0.000 0.518 486 T N -0.907 113.727 114.554 0.134 0.000 3.022 486 T HA 0.137 4.489 4.350 0.003 0.000 0.250 486 T C 1.093 175.831 174.700 0.064 0.000 1.060 486 T CA 0.379 62.523 62.100 0.073 0.000 1.013 486 T CB -0.438 68.450 68.868 0.033 0.000 0.982 486 T HN 0.469 nan 8.240 nan 0.000 0.508 487 T N 0.843 115.462 114.554 0.108 0.000 2.930 487 T HA 0.519 4.871 4.350 0.003 0.000 0.306 487 T C 0.986 175.773 174.700 0.145 0.000 1.045 487 T CA -0.300 61.867 62.100 0.112 0.000 1.134 487 T CB 0.795 69.780 68.868 0.195 0.000 0.961 487 T HN 0.382 nan 8.240 nan 0.000 0.545 488 G N 1.454 110.355 108.800 0.168 0.000 2.716 488 G HA2 0.266 4.228 3.960 0.003 0.000 0.251 488 G HA3 0.266 4.228 3.960 0.003 0.000 0.251 488 G C 0.919 175.939 174.900 0.200 0.000 1.224 488 G CA -0.490 44.716 45.100 0.177 0.000 0.891 488 G HN 0.970 nan 8.290 nan 0.000 0.561 489 I N 0.382 121.032 120.570 0.132 0.000 2.361 489 I HA -0.116 4.056 4.170 0.003 0.000 0.251 489 I C 2.540 178.709 176.117 0.086 0.000 1.133 489 I CA 1.675 63.045 61.300 0.115 0.000 1.413 489 I CB -0.221 37.832 38.000 0.088 0.000 1.073 489 I HN 0.574 nan 8.210 nan 0.000 0.424 490 G N -0.031 108.774 108.800 0.009 0.000 2.422 490 G HA2 -0.270 3.692 3.960 0.003 0.000 0.218 490 G HA3 -0.270 3.692 3.960 0.003 0.000 0.218 490 G C 0.844 175.537 174.900 -0.344 0.000 1.146 490 G CA 0.622 45.573 45.100 -0.248 0.000 0.769 490 G HN 0.529 nan 8.290 nan 0.000 0.547 491 Y N 0.871 121.223 120.300 0.085 0.000 2.625 491 Y HA 0.388 4.940 4.550 0.003 0.000 0.285 491 Y C 1.100 177.140 175.900 0.234 0.000 1.168 491 Y CA -0.589 57.598 58.100 0.145 0.000 1.250 491 Y CB -0.060 38.482 38.460 0.138 0.000 1.130 491 Y HN 0.156 nan 8.280 nan 0.000 0.526 492 Q N 2.355 122.296 119.800 0.235 0.000 2.214 492 Q HA 0.299 4.641 4.340 0.003 0.000 0.251 492 Q C -2.496 173.383 176.000 -0.201 0.000 0.936 492 Q CA -2.411 53.436 55.803 0.074 0.000 0.894 492 Q CB 1.030 29.784 28.738 0.026 0.000 1.252 492 Q HN 0.003 nan 8.270 nan 0.000 0.448 493 P HA 0.018 nan 4.420 nan 0.000 0.271 493 P C -1.510 175.369 177.300 -0.701 0.000 1.220 493 P CA 0.336 62.705 63.100 -1.218 0.000 0.768 493 P CB 0.297 31.094 31.700 -1.505 0.000 0.848 494 Y N 1.956 121.855 120.300 -0.669 0.000 2.376 494 Y HA 0.388 4.941 4.550 0.004 0.000 0.340 494 Y C 1.166 176.624 175.900 -0.736 0.000 0.965 494 Y CA -0.606 57.132 58.100 -0.603 0.000 1.078 494 Y CB 2.107 40.330 38.460 -0.395 0.000 1.193 494 Y HN 0.170 nan 8.280 nan 0.000 0.452 495 R N 1.962 121.843 120.500 -1.032 0.000 2.459 495 R HA 0.697 5.039 4.340 0.003 0.000 0.281 495 R C -1.221 174.482 176.300 -0.994 0.000 1.050 495 R CA -0.733 54.630 56.100 -1.228 0.000 1.055 495 R CB 1.315 30.440 30.300 -1.958 0.000 1.045 495 R HN 0.379 nan 8.270 nan 0.000 0.495 496 V N 2.743 122.289 119.914 -0.613 0.000 2.789 496 V HA 0.429 4.551 4.120 0.003 0.000 0.311 496 V C -0.720 175.157 176.094 -0.360 0.000 1.073 496 V CA -0.772 61.250 62.300 -0.464 0.000 0.921 496 V CB 2.421 33.847 31.823 -0.663 0.000 1.009 496 V HN 0.424 nan 8.190 nan 0.000 0.426 497 V N 4.386 124.248 119.914 -0.087 0.000 2.569 497 V HA 0.475 4.597 4.120 0.003 0.000 0.301 497 V C -0.611 175.464 176.094 -0.033 0.000 1.044 497 V CA -0.562 61.703 62.300 -0.058 0.000 0.874 497 V CB 2.092 33.955 31.823 0.065 0.000 1.002 497 V HN 0.597 nan 8.190 nan 0.000 0.424 498 V N 6.403 126.262 119.914 -0.091 0.000 2.398 498 V HA 0.489 4.611 4.120 0.003 0.000 0.286 498 V C -0.192 175.981 176.094 0.131 0.000 1.026 498 V CA -0.498 61.831 62.300 0.050 0.000 0.868 498 V CB 1.704 33.543 31.823 0.027 0.000 0.982 498 V HN 0.642 nan 8.190 nan 0.000 0.443 499 L N 4.598 125.918 121.223 0.160 0.000 2.276 499 L HA 0.485 4.827 4.340 0.003 0.000 0.286 499 L C 0.150 176.904 176.870 -0.193 0.000 1.024 499 L CA 0.015 54.836 54.840 -0.032 0.000 0.826 499 L CB 1.510 43.509 42.059 -0.101 0.000 1.211 499 L HN 0.637 nan 8.230 nan 0.000 0.422 500 S N 2.816 118.442 115.700 -0.124 0.000 2.489 500 S HA 0.684 5.156 4.470 0.003 0.000 0.291 500 S C -0.485 173.914 174.600 -0.335 0.000 1.151 500 S CA -0.575 57.593 58.200 -0.052 0.000 1.082 500 S CB 1.220 64.547 63.200 0.211 0.000 1.019 500 S HN 0.192 nan 8.310 nan 0.000 0.492 501 F N 1.295 121.265 119.950 0.033 0.000 2.535 501 F HA 0.796 5.325 4.527 0.003 0.000 0.367 501 F C 0.673 176.553 175.800 0.133 0.000 1.096 501 F CA -0.993 57.002 58.000 -0.008 0.000 1.088 501 F CB 0.952 39.888 39.000 -0.107 0.000 1.387 501 F HN 0.504 nan 8.300 nan 0.000 0.494 502 E N 0.000 120.482 120.200 0.470 0.000 2.725 502 E HA 0.000 4.352 4.350 0.003 0.000 0.291 502 E CA 0.000 56.589 56.400 0.315 0.000 0.976 502 E CB 0.000 29.849 29.700 0.249 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440