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 3hf9_1_k DATA FIRST_RESID 310 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AXXXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALL 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 310 E HA 0.000 nan 4.350 nan 0.000 0.291 310 E C 0.000 176.619 176.600 0.032 0.000 1.382 310 E CA 0.000 56.420 56.400 0.033 0.000 0.976 310 E CB 0.000 29.719 29.700 0.031 0.000 0.812 311 Q N 0.857 120.670 119.800 0.022 0.000 2.170 311 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 311 Q C 1.890 177.899 176.000 0.014 0.000 0.976 311 Q CA 1.601 57.416 55.803 0.018 0.000 0.858 311 Q CB 0.039 28.784 28.738 0.012 0.000 0.907 311 Q HN 0.364 nan 8.270 nan 0.000 0.433 312 A N 0.658 123.483 122.820 0.007 0.000 1.845 312 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 312 A C 1.993 179.574 177.584 -0.006 0.000 1.195 312 A CA 1.719 53.751 52.037 -0.008 0.000 0.616 312 A CB -0.629 18.361 19.000 -0.017 0.000 0.832 312 A HN 0.409 nan 8.150 nan 0.000 0.443 313 M N -0.729 118.884 119.600 0.022 0.000 2.358 313 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 313 M C 2.013 178.398 176.300 0.141 0.000 1.064 313 M CA 1.347 56.690 55.300 0.072 0.000 1.093 313 M CB -0.171 32.505 32.600 0.127 0.000 1.401 313 M HN 0.394 nan 8.290 nan 0.000 0.440 314 R N -1.371 119.188 120.500 0.098 0.000 2.140 314 R HA 0.002 4.342 4.340 -0.000 0.000 0.213 314 R C 2.068 178.412 176.300 0.074 0.000 1.059 314 R CA 0.846 57.009 56.100 0.105 0.000 1.000 314 R CB -0.222 30.122 30.300 0.073 0.000 0.910 314 R HN 0.449 nan 8.270 nan 0.000 0.455 315 E N 1.325 121.547 120.200 0.037 0.000 2.038 315 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 315 E C 1.903 178.506 176.600 0.005 0.000 1.000 315 E CA 1.387 57.794 56.400 0.012 0.000 0.803 315 E CB 0.158 29.854 29.700 -0.006 0.000 0.750 315 E HN 0.227 nan 8.360 nan 0.000 0.448 316 R N 0.010 120.500 120.500 -0.017 0.000 2.083 316 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 316 R C 2.670 179.016 176.300 0.077 0.000 1.137 316 R CA 1.446 57.511 56.100 -0.057 0.000 0.951 316 R CB -0.628 29.490 30.300 -0.303 0.000 0.851 316 R HN 0.052 nan 8.270 nan 0.000 0.434 317 S N 0.224 116.073 115.700 0.248 0.000 2.419 317 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 317 S C 1.705 176.298 174.600 -0.012 0.000 1.019 317 S CA 1.206 59.573 58.200 0.279 0.000 0.982 317 S CB -0.073 63.352 63.200 0.375 0.000 0.789 317 S HN 0.235 nan 8.310 nan 0.000 0.490 318 E N 0.737 120.940 120.200 0.005 0.000 2.042 318 E HA 0.003 4.353 4.350 -0.000 0.000 0.189 318 E C 2.071 178.628 176.600 -0.072 0.000 0.974 318 E CA 0.606 56.987 56.400 -0.030 0.000 0.806 318 E CB -0.842 28.858 29.700 -0.001 0.000 0.769 318 E HN 0.449 nan 8.360 nan 0.000 0.451 319 L N 1.253 122.443 121.223 -0.055 0.000 2.010 319 L HA -0.263 4.077 4.340 -0.000 0.000 0.219 319 L C 2.176 178.990 176.870 -0.095 0.000 1.077 319 L CA 2.575 57.381 54.840 -0.056 0.000 0.773 319 L CB -0.793 41.242 42.059 -0.040 0.000 0.892 319 L HN 0.097 nan 8.230 nan 0.000 0.436 320 A N -0.677 122.042 122.820 -0.168 0.000 1.845 320 A HA -0.257 4.063 4.320 -0.000 0.000 0.215 320 A C 2.545 179.924 177.584 -0.341 0.000 1.195 320 A CA 1.889 53.756 52.037 -0.284 0.000 0.616 320 A CB -0.796 17.884 19.000 -0.534 0.000 0.832 320 A HN 0.500 nan 8.150 nan 0.000 0.443 321 R N -0.214 120.007 120.500 -0.466 0.000 2.159 321 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 321 R C 2.047 178.296 176.300 -0.086 0.000 1.131 321 R CA 1.727 57.683 56.100 -0.240 0.000 0.982 321 R CB -0.180 30.046 30.300 -0.124 0.000 0.868 321 R HN 0.572 nan 8.270 nan 0.000 0.453 322 K N -1.137 119.215 120.400 -0.079 0.000 2.007 322 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 322 K C 2.077 178.665 176.600 -0.020 0.000 1.047 322 K CA 1.188 57.455 56.287 -0.034 0.000 0.937 322 K CB -0.347 32.137 32.500 -0.028 0.000 0.718 322 K HN 0.264 nan 8.250 nan 0.000 0.438 323 G N 1.703 110.487 108.800 -0.027 0.000 2.469 323 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 323 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 323 G C 1.483 176.392 174.900 0.016 0.000 1.136 323 G CA 0.905 46.003 45.100 -0.003 0.000 0.759 323 G HN 0.165 nan 8.290 nan 0.000 0.562 324 I N 1.076 121.652 120.570 0.010 0.000 2.353 324 I HA -0.062 4.108 4.170 -0.000 0.000 0.248 324 I C 3.063 179.198 176.117 0.030 0.000 1.119 324 I CA 0.817 62.138 61.300 0.035 0.000 1.417 324 I CB -0.125 37.908 38.000 0.054 0.000 1.078 324 I HN 0.224 nan 8.210 nan 0.000 0.421 325 A N 0.664 123.496 122.820 0.020 0.000 2.239 325 A HA -0.053 4.267 4.320 -0.000 0.000 0.209 325 A C 2.103 179.698 177.584 0.019 0.000 1.171 325 A CA 0.872 52.922 52.037 0.020 0.000 0.768 325 A CB -0.472 18.537 19.000 0.016 0.000 0.790 325 A HN 0.365 nan 8.150 nan 0.000 0.478 326 R N -0.942 119.570 120.500 0.021 0.000 2.334 326 R HA 0.384 4.724 4.340 -0.000 0.000 0.212 326 R C 0.768 177.086 176.300 0.030 0.000 0.897 326 R CA 0.480 56.593 56.100 0.022 0.000 1.056 326 R CB 0.296 30.608 30.300 0.019 0.000 1.046 326 R HN 0.397 nan 8.270 nan 0.000 0.513 327 A N 1.250 124.093 122.820 0.038 0.000 2.252 327 A HA 0.381 4.701 4.320 -0.000 0.000 0.305 327 A C -0.281 177.325 177.584 0.037 0.000 1.097 327 A CA -0.650 51.417 52.037 0.050 0.000 0.849 327 A CB 0.545 19.588 19.000 0.072 0.000 1.142 327 A HN -0.075 nan 8.150 nan 0.000 0.499 328 K N 0.950 121.375 120.400 0.042 0.000 2.414 328 K HA 0.223 4.543 4.320 -0.000 0.000 0.272 328 K C 0.080 176.690 176.600 0.017 0.000 0.993 328 K CA 0.211 56.517 56.287 0.031 0.000 0.964 328 K CB 0.351 32.874 32.500 0.039 0.000 0.925 328 K HN 0.581 nan 8.250 nan 0.000 0.487 329 S N 0.580 116.289 115.700 0.014 0.000 2.610 329 S HA 0.422 4.892 4.470 -0.000 0.000 0.273 329 S C -0.042 174.563 174.600 0.008 0.000 1.274 329 S CA -0.872 57.333 58.200 0.008 0.000 1.023 329 S CB 1.164 64.371 63.200 0.012 0.000 0.962 329 S HN 0.306 nan 8.310 nan 0.000 0.523 330 V N 2.109 122.025 119.914 0.003 0.000 2.841 330 V HA 0.620 4.740 4.120 -0.000 0.000 0.310 330 V C -0.749 175.366 176.094 0.035 0.000 1.090 330 V CA -0.635 61.675 62.300 0.017 0.000 0.930 330 V CB 2.098 33.913 31.823 -0.013 0.000 1.014 330 V HN 0.651 nan 8.190 nan 0.000 0.425 331 V N 2.198 122.148 119.914 0.059 0.000 2.789 331 V HA 0.927 5.047 4.120 -0.000 0.000 0.311 331 V C -0.261 175.864 176.094 0.051 0.000 1.073 331 V CA -0.431 61.898 62.300 0.050 0.000 0.921 331 V CB 2.092 33.928 31.823 0.022 0.000 1.009 331 V HN 1.104 nan 8.190 nan 0.000 0.426 332 A N 5.389 128.207 122.820 -0.002 0.000 2.381 332 A HA 0.972 5.292 4.320 -0.000 0.000 0.299 332 A C -1.182 176.336 177.584 -0.109 0.000 1.049 332 A CA -0.470 51.464 52.037 -0.172 0.000 0.715 332 A CB 1.335 20.202 19.000 -0.221 0.000 1.222 332 A HN 1.152 nan 8.150 nan 0.000 0.428 333 L N 0.194 121.349 121.223 -0.113 0.000 2.422 333 L HA 0.974 5.314 4.340 -0.000 0.000 0.264 333 L C 0.067 176.973 176.870 0.061 0.000 0.984 333 L CA -0.994 53.853 54.840 0.012 0.000 0.819 333 L CB 1.859 43.963 42.059 0.074 0.000 1.330 333 L HN 0.768 nan 8.230 nan 0.000 0.410 334 A N 2.012 124.895 122.820 0.105 0.000 2.425 334 A HA 0.630 4.950 4.320 -0.000 0.000 0.249 334 A C -0.801 176.941 177.584 0.264 0.000 1.084 334 A CA 0.123 52.224 52.037 0.107 0.000 0.781 334 A CB -0.000 19.044 19.000 0.074 0.000 1.019 334 A HN 1.000 nan 8.150 nan 0.000 0.490 335 Y N -1.657 118.686 120.300 0.072 0.000 2.644 335 Y HA 0.636 5.186 4.550 -0.000 0.000 0.338 335 Y C 0.810 176.729 175.900 0.031 0.000 1.119 335 Y CA -0.479 57.656 58.100 0.057 0.000 1.060 335 Y CB 0.910 39.391 38.460 0.035 0.000 1.294 335 Y HN 0.680 nan 8.280 nan 0.000 0.472 336 A N 1.263 124.199 122.820 0.192 0.000 1.940 336 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 336 A C 2.002 179.514 177.584 -0.120 0.000 1.176 336 A CA 2.206 54.269 52.037 0.043 0.000 0.631 336 A CB -1.668 17.399 19.000 0.113 0.000 0.814 336 A HN 1.280 nan 8.150 nan 0.000 0.446 337 G N -1.538 107.187 108.800 -0.124 0.000 2.422 337 G HA2 0.322 4.282 3.960 -0.000 0.000 0.218 337 G HA3 0.322 4.282 3.960 -0.000 0.000 0.218 337 G C 0.849 175.372 174.900 -0.629 0.000 1.146 337 G CA 1.296 46.294 45.100 -0.169 0.000 0.769 337 G HN 1.428 nan 8.290 nan 0.000 0.547 338 G N -1.972 106.001 108.800 -1.379 0.000 2.452 338 G HA2 0.353 4.313 3.960 -0.000 0.000 0.224 338 G HA3 0.353 4.313 3.960 -0.000 0.000 0.224 338 G C -1.761 172.712 174.900 -0.711 0.000 1.208 338 G CA 0.014 44.693 45.100 -0.702 0.000 0.946 338 G HN 0.483 nan 8.290 nan 0.000 0.481 339 V N 0.865 120.612 119.914 -0.279 0.000 2.435 339 V HA 0.680 4.800 4.120 -0.000 0.000 0.290 339 V C -0.303 175.749 176.094 -0.070 0.000 1.030 339 V CA -0.544 61.650 62.300 -0.176 0.000 0.881 339 V CB 1.310 33.004 31.823 -0.215 0.000 0.983 339 V HN 0.845 nan 8.190 nan 0.000 0.445 340 L N 5.340 126.550 121.223 -0.023 0.000 2.317 340 L HA 0.707 5.047 4.340 -0.000 0.000 0.281 340 L C -1.226 175.492 176.870 -0.253 0.000 1.024 340 L CA 0.278 55.128 54.840 0.017 0.000 0.810 340 L CB 1.201 43.334 42.059 0.124 0.000 1.240 340 L HN 0.451 nan 8.230 nan 0.000 0.427 341 F N 4.570 124.574 119.950 0.091 0.000 2.467 341 F HA 0.690 5.217 4.527 -0.000 0.000 0.336 341 F C -0.376 175.452 175.800 0.048 0.000 1.123 341 F CA -0.724 57.319 58.000 0.072 0.000 0.964 341 F CB 2.074 41.134 39.000 0.100 0.000 1.136 341 F HN 0.149 nan 8.300 nan 0.000 0.447 342 V N 2.816 122.844 119.914 0.189 0.000 2.569 342 V HA 0.847 4.967 4.120 -0.000 0.000 0.301 342 V C -0.628 175.527 176.094 0.102 0.000 1.044 342 V CA -0.820 61.551 62.300 0.118 0.000 0.874 342 V CB 1.505 33.364 31.823 0.059 0.000 1.002 342 V HN 0.903 nan 8.190 nan 0.000 0.424 343 A N 3.661 126.536 122.820 0.091 0.000 2.435 343 A HA 0.843 5.163 4.320 -0.000 0.000 0.304 343 A C -0.342 177.273 177.584 0.051 0.000 1.064 343 A CA -0.765 51.311 52.037 0.064 0.000 0.727 343 A CB 1.282 20.319 19.000 0.062 0.000 1.284 343 A HN 0.974 nan 8.150 nan 0.000 0.415 344 E N 1.490 121.713 120.200 0.038 0.000 2.290 344 E HA 0.427 4.777 4.350 -0.000 0.000 0.277 344 E C -0.732 175.892 176.600 0.040 0.000 1.035 344 E CA -0.532 55.888 56.400 0.033 0.000 0.873 344 E CB 0.758 30.473 29.700 0.024 0.000 1.029 344 E HN 0.387 nan 8.360 nan 0.000 0.419 345 N N 4.255 122.979 118.700 0.040 0.000 2.599 345 N HA 0.207 4.947 4.740 -0.000 0.000 0.283 345 N C -2.475 173.052 175.510 0.029 0.000 1.160 345 N CA -1.970 51.106 53.050 0.043 0.000 0.869 345 N CB 1.872 40.397 38.487 0.062 0.000 1.448 345 N HN 0.198 nan 8.380 nan 0.000 0.535 346 P HA -0.048 nan 4.420 nan 0.000 0.214 346 P C 0.255 177.556 177.300 0.002 0.000 1.162 346 P CA 0.749 63.854 63.100 0.008 0.000 0.874 346 P CB 0.144 31.846 31.700 0.003 0.000 0.784 347 S N 0.008 115.702 115.700 -0.010 0.000 2.558 347 S HA -0.051 4.419 4.470 -0.000 0.000 0.291 347 S C 1.322 175.917 174.600 -0.009 0.000 1.306 347 S CA -0.157 58.028 58.200 -0.026 0.000 1.056 347 S CB 0.165 63.324 63.200 -0.069 0.000 0.836 347 S HN 0.139 nan 8.310 nan 0.000 0.504 348 R N 1.625 122.120 120.500 -0.010 0.000 2.334 348 R HA 0.190 4.530 4.340 -0.000 0.000 0.212 348 R C 1.205 177.510 176.300 0.009 0.000 0.897 348 R CA 0.655 56.759 56.100 0.007 0.000 1.056 348 R CB -0.149 30.155 30.300 0.008 0.000 1.046 348 R HN 0.599 nan 8.270 nan 0.000 0.513 349 S N 0.171 115.863 115.700 -0.013 0.000 2.549 349 S HA 0.295 4.765 4.470 -0.000 0.000 0.225 349 S C 0.552 175.136 174.600 -0.026 0.000 1.039 349 S CA -0.603 57.591 58.200 -0.010 0.000 0.942 349 S CB 0.215 63.402 63.200 -0.021 0.000 0.881 349 S HN 0.086 nan 8.310 nan 0.000 0.503 350 L N 2.554 123.719 121.223 -0.096 0.000 2.282 350 L HA 0.518 4.858 4.340 -0.000 0.000 0.288 350 L C -0.373 176.512 176.870 0.026 0.000 1.033 350 L CA -0.362 54.345 54.840 -0.221 0.000 0.807 350 L CB 1.315 42.993 42.059 -0.635 0.000 1.209 350 L HN 0.196 nan 8.230 nan 0.000 0.423 351 Q N 2.801 122.780 119.800 0.298 0.000 2.337 351 Q HA 0.356 4.696 4.340 -0.000 0.000 0.266 351 Q C -0.351 175.988 176.000 0.565 0.000 1.023 351 Q CA -0.711 55.307 55.803 0.359 0.000 0.829 351 Q CB 2.858 31.756 28.738 0.267 0.000 1.306 351 Q HN 0.497 nan 8.270 nan 0.000 0.449 352 K N 1.014 121.641 120.400 0.379 0.000 2.355 352 K HA 0.328 4.648 4.320 -0.000 0.000 0.198 352 K C 0.108 176.787 176.600 0.131 0.000 1.039 352 K CA 0.405 56.840 56.287 0.246 0.000 1.075 352 K CB 0.806 33.339 32.500 0.055 0.000 0.870 352 K HN 0.475 nan 8.250 nan 0.000 0.540 353 I N 0.066 120.747 120.570 0.185 0.000 2.545 353 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 353 I C -0.654 175.566 176.117 0.173 0.000 1.040 353 I CA -0.843 60.522 61.300 0.109 0.000 1.068 353 I CB 2.180 40.229 38.000 0.082 0.000 1.251 353 I HN -0.167 nan 8.210 nan 0.000 0.424 354 S N 3.709 119.452 115.700 0.072 0.000 2.565 354 S HA 0.279 4.749 4.470 -0.000 0.000 0.269 354 S C -1.297 172.933 174.600 -0.617 0.000 1.153 354 S CA -0.700 57.356 58.200 -0.239 0.000 0.835 354 S CB 1.961 65.092 63.200 -0.116 0.000 1.122 354 S HN 0.713 nan 8.310 nan 0.000 0.462 355 E N 1.864 121.386 120.200 -1.130 0.000 2.366 355 E HA 0.378 4.727 4.350 -0.000 0.000 0.266 355 E C 0.064 176.504 176.600 -0.267 0.000 1.051 355 E CA -0.280 55.657 56.400 -0.771 0.000 0.884 355 E CB 0.635 29.894 29.700 -0.735 0.000 1.006 355 E HN 0.657 nan 8.360 nan 0.000 0.417 356 L N 3.002 124.196 121.223 -0.047 0.000 2.586 356 L HA 0.279 4.619 4.340 -0.000 0.000 0.204 356 L C -0.101 176.892 176.870 0.206 0.000 1.053 356 L CA -0.054 54.827 54.840 0.069 0.000 0.856 356 L CB 0.492 42.650 42.059 0.165 0.000 1.192 356 L HN 0.590 nan 8.230 nan 0.000 0.484 357 Y N -0.732 119.587 120.300 0.031 0.000 2.840 357 Y HA 0.142 4.692 4.550 -0.000 0.000 0.324 357 Y C 0.175 176.114 175.900 0.065 0.000 1.378 357 Y CA -1.105 57.024 58.100 0.048 0.000 1.077 357 Y CB 0.809 39.310 38.460 0.068 0.000 1.361 357 Y HN -0.075 nan 8.280 nan 0.000 0.459 358 D N 0.036 120.373 120.400 -0.105 0.000 2.104 358 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 358 D C 1.239 177.586 176.300 0.078 0.000 0.994 358 D CA 1.543 55.522 54.000 -0.035 0.000 0.830 358 D CB 0.142 40.903 40.800 -0.065 0.000 0.959 358 D HN 0.301 nan 8.370 nan 0.000 0.452 359 R N 0.148 120.709 120.500 0.102 0.000 2.397 359 R HA 0.228 4.568 4.340 -0.000 0.000 0.241 359 R C 0.232 176.616 176.300 0.141 0.000 0.914 359 R CA -0.151 55.981 56.100 0.053 0.000 1.071 359 R CB 0.340 30.546 30.300 -0.157 0.000 1.116 359 R HN 0.160 nan 8.270 nan 0.000 0.524 360 V N -0.156 119.885 119.914 0.211 0.000 2.540 360 V HA 0.853 4.973 4.120 -0.000 0.000 0.302 360 V C -0.187 176.071 176.094 0.273 0.000 1.035 360 V CA -0.630 61.820 62.300 0.250 0.000 0.873 360 V CB 1.682 33.650 31.823 0.241 0.000 0.992 360 V HN 0.253 nan 8.190 nan 0.000 0.428 361 G N 4.587 113.588 108.800 0.335 0.000 2.753 361 G HA2 0.786 4.746 3.960 -0.000 0.000 0.285 361 G HA3 0.786 4.746 3.960 -0.000 0.000 0.285 361 G C -1.455 173.604 174.900 0.265 0.000 1.344 361 G CA -0.641 44.626 45.100 0.278 0.000 1.050 361 G HN 1.262 nan 8.290 nan 0.000 0.532 362 F N -0.576 119.273 119.950 -0.169 0.000 2.635 362 F HA 0.698 5.225 4.527 -0.000 0.000 0.314 362 F C -0.817 174.808 175.800 -0.291 0.000 1.119 362 F CA -0.936 56.994 58.000 -0.117 0.000 1.000 362 F CB 1.378 40.362 39.000 -0.026 0.000 1.278 362 F HN 0.862 nan 8.300 nan 0.000 0.446 363 A N 3.821 126.213 122.820 -0.712 0.000 2.449 363 A HA 1.025 5.345 4.320 -0.000 0.000 0.302 363 A C -1.727 175.358 177.584 -0.832 0.000 1.048 363 A CA -0.162 51.521 52.037 -0.589 0.000 0.708 363 A CB 1.460 20.360 19.000 -0.167 0.000 1.274 363 A HN 1.917 nan 8.150 nan 0.000 0.410 364 A N 0.228 122.600 122.820 -0.745 0.000 2.556 364 A HA 0.981 5.301 4.320 -0.000 0.000 0.294 364 A C -0.483 176.670 177.584 -0.718 0.000 1.091 364 A CA -0.062 51.505 52.037 -0.782 0.000 0.704 364 A CB 1.516 19.980 19.000 -0.894 0.000 1.300 364 A HN 2.532 nan 8.150 nan 0.000 0.406 365 A N -0.030 122.492 122.820 -0.497 0.000 2.374 365 A HA 0.974 5.294 4.320 -0.000 0.000 0.305 365 A C 0.242 177.744 177.584 -0.137 0.000 1.053 365 A CA 0.244 52.110 52.037 -0.286 0.000 0.726 365 A CB 1.101 20.023 19.000 -0.130 0.000 1.229 365 A HN 2.830 nan 8.150 nan 0.000 0.431 366 G N 0.784 109.606 108.800 0.037 0.000 2.278 366 G HA2 0.185 4.145 3.960 -0.000 0.000 0.265 366 G HA3 0.185 4.145 3.960 -0.000 0.000 0.265 366 G C -0.739 174.396 174.900 0.391 0.000 1.329 366 G CA -0.579 44.640 45.100 0.198 0.000 1.017 366 G HN 0.794 nan 8.290 nan 0.000 0.472 367 K N -0.082 120.491 120.400 0.289 0.000 2.412 367 K HA 0.389 4.709 4.320 -0.000 0.000 0.281 367 K C 1.026 177.687 176.600 0.102 0.000 1.027 367 K CA -0.244 56.148 56.287 0.174 0.000 0.989 367 K CB 0.332 32.838 32.500 0.010 0.000 0.935 367 K HN 0.389 nan 8.250 nan 0.000 0.475 368 F N 4.763 124.592 119.950 -0.202 0.000 2.134 368 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 368 F C 1.911 177.282 175.800 -0.716 0.000 1.097 368 F CA 1.946 59.465 58.000 -0.801 0.000 1.264 368 F CB -0.036 38.736 39.000 -0.380 0.000 1.001 368 F HN 0.728 nan 8.300 nan 0.000 0.479 369 N N 0.549 119.058 118.700 -0.318 0.000 2.120 369 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 369 N C 1.523 176.789 175.510 -0.406 0.000 1.024 369 N CA 1.949 54.804 53.050 -0.325 0.000 0.852 369 N CB -1.075 37.325 38.487 -0.144 0.000 1.003 369 N HN 0.477 nan 8.380 nan 0.000 0.424 370 E N 0.219 120.170 120.200 -0.415 0.000 2.072 370 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 370 E C 1.751 178.278 176.600 -0.122 0.000 0.985 370 E CA 1.268 57.364 56.400 -0.505 0.000 0.801 370 E CB -0.296 28.933 29.700 -0.783 0.000 0.750 370 E HN 0.624 nan 8.360 nan 0.000 0.452 371 F N 0.601 120.494 119.950 -0.095 0.000 2.473 371 F HA 0.181 4.708 4.527 -0.000 0.000 0.294 371 F C 1.592 177.366 175.800 -0.043 0.000 1.103 371 F CA 0.625 58.640 58.000 0.025 0.000 1.442 371 F CB -0.437 38.596 39.000 0.054 0.000 1.097 371 F HN -0.175 nan 8.300 nan 0.000 0.547 372 D N 1.027 120.962 120.400 -0.774 0.000 2.084 372 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 372 D C 2.038 178.173 176.300 -0.275 0.000 0.990 372 D CA 1.857 55.477 54.000 -0.634 0.000 0.826 372 D CB -0.348 39.737 40.800 -1.191 0.000 0.971 372 D HN 0.242 nan 8.370 nan 0.000 0.453 373 N N -0.445 118.120 118.700 -0.225 0.000 2.089 373 N HA -0.204 4.536 4.740 -0.000 0.000 0.198 373 N C 1.801 177.342 175.510 0.052 0.000 1.017 373 N CA 1.517 54.539 53.050 -0.047 0.000 0.880 373 N CB -0.329 38.178 38.487 0.033 0.000 1.042 373 N HN 0.280 nan 8.380 nan 0.000 0.446 374 L N -0.308 121.002 121.223 0.145 0.000 2.093 374 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 374 L C 2.659 179.639 176.870 0.183 0.000 1.085 374 L CA 0.893 55.886 54.840 0.255 0.000 0.755 374 L CB -0.468 41.785 42.059 0.322 0.000 0.904 374 L HN 0.294 nan 8.230 nan 0.000 0.435 375 R N 0.601 121.042 120.500 -0.098 0.000 2.083 375 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 375 R C 2.485 178.643 176.300 -0.236 0.000 1.137 375 R CA 1.568 57.347 56.100 -0.534 0.000 0.951 375 R CB -0.080 29.796 30.300 -0.705 0.000 0.851 375 R HN 0.293 nan 8.270 nan 0.000 0.434 376 R N -0.651 119.769 120.500 -0.134 0.000 2.073 376 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 376 R C 2.446 178.732 176.300 -0.023 0.000 1.134 376 R CA 1.398 57.452 56.100 -0.076 0.000 0.952 376 R CB -0.711 29.554 30.300 -0.058 0.000 0.850 376 R HN 0.413 nan 8.270 nan 0.000 0.433 377 G N 0.378 109.187 108.800 0.014 0.000 2.469 377 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 377 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 377 G C 1.478 176.387 174.900 0.015 0.000 1.136 377 G CA 1.011 46.129 45.100 0.030 0.000 0.759 377 G HN 0.475 nan 8.290 nan 0.000 0.562 378 G N 0.958 109.762 108.800 0.008 0.000 2.404 378 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.215 378 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.215 378 G C 1.769 176.692 174.900 0.037 0.000 1.174 378 G CA 0.736 45.797 45.100 -0.066 0.000 0.780 378 G HN 0.427 nan 8.290 nan 0.000 0.537 379 I N 0.096 120.674 120.570 0.013 0.000 2.163 379 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 379 I C 3.058 179.207 176.117 0.053 0.000 1.085 379 I CA 1.123 62.444 61.300 0.034 0.000 1.347 379 I CB -0.289 37.700 38.000 -0.018 0.000 1.044 379 I HN 0.149 nan 8.210 nan 0.000 0.408 380 Q N 0.337 120.159 119.800 0.037 0.000 2.029 380 Q HA -0.285 4.055 4.340 -0.000 0.000 0.209 380 Q C 2.218 178.251 176.000 0.055 0.000 0.999 380 Q CA 2.353 58.179 55.803 0.038 0.000 0.857 380 Q CB -0.740 28.020 28.738 0.036 0.000 0.926 380 Q HN 0.506 nan 8.270 nan 0.000 0.415 381 F N 0.699 120.607 119.950 -0.071 0.000 2.069 381 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 381 F C 2.206 177.954 175.800 -0.087 0.000 1.113 381 F CA 1.892 59.840 58.000 -0.086 0.000 1.214 381 F CB -0.550 38.363 39.000 -0.146 0.000 0.978 381 F HN 0.095 nan 8.300 nan 0.000 0.474 382 A N 0.223 123.044 122.820 0.001 0.000 1.873 382 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 382 A C 2.094 179.546 177.584 -0.220 0.000 1.193 382 A CA 2.223 54.138 52.037 -0.204 0.000 0.629 382 A CB -1.321 17.639 19.000 -0.066 0.000 0.826 382 A HN 0.524 nan 8.150 nan 0.000 0.447 383 D N -0.980 119.439 120.400 0.031 0.000 2.149 383 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 383 D C 2.063 178.393 176.300 0.051 0.000 0.990 383 D CA 1.798 55.891 54.000 0.154 0.000 0.839 383 D CB -0.476 40.394 40.800 0.115 0.000 0.948 383 D HN 0.427 nan 8.370 nan 0.000 0.460 384 T N 1.161 115.678 114.554 -0.062 0.000 2.674 384 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 384 T C 1.954 176.609 174.700 -0.075 0.000 1.039 384 T CA 0.870 62.927 62.100 -0.071 0.000 1.150 384 T CB 0.094 68.880 68.868 -0.136 0.000 0.864 384 T HN 0.079 nan 8.240 nan 0.000 0.427 385 R N 0.710 121.052 120.500 -0.264 0.000 2.083 385 R HA -0.040 4.300 4.340 -0.000 0.000 0.237 385 R C 2.826 179.144 176.300 0.031 0.000 1.137 385 R CA 1.633 57.643 56.100 -0.150 0.000 0.951 385 R CB -1.417 28.631 30.300 -0.421 0.000 0.851 385 R HN 0.505 nan 8.270 nan 0.000 0.434 386 G N -0.196 108.586 108.800 -0.031 0.000 2.450 386 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 386 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 386 G C 1.393 176.398 174.900 0.175 0.000 1.130 386 G CA 0.707 45.883 45.100 0.126 0.000 0.760 386 G HN 0.364 nan 8.290 nan 0.000 0.557 387 Y N 1.489 121.807 120.300 0.031 0.000 2.286 387 Y HA 0.285 4.835 4.550 -0.000 0.000 0.293 387 Y C 2.748 178.612 175.900 -0.060 0.000 1.124 387 Y CA 0.918 59.016 58.100 -0.003 0.000 1.178 387 Y CB -0.099 38.350 38.460 -0.018 0.000 1.010 387 Y HN 0.207 nan 8.280 nan 0.000 0.536 388 A N -1.880 120.906 122.820 -0.056 0.000 2.208 388 A HA 0.122 4.442 4.320 -0.000 0.000 0.209 388 A C 0.354 177.549 177.584 -0.648 0.000 1.161 388 A CA 0.714 52.550 52.037 -0.335 0.000 0.782 388 A CB -0.438 18.376 19.000 -0.310 0.000 0.816 388 A HN 0.553 nan 8.150 nan 0.000 0.477 389 Y N -0.542 119.698 120.300 -0.100 0.000 2.387 389 Y HA 0.360 4.910 4.550 -0.000 0.000 0.088 389 Y C -0.319 175.540 175.900 -0.069 0.000 0.961 389 Y CA -0.274 57.777 58.100 -0.082 0.000 1.783 389 Y CB 0.114 38.531 38.460 -0.072 0.000 1.102 389 Y HN 0.286 nan 8.280 nan 0.000 0.209 390 D N -1.189 119.311 120.400 0.167 0.000 2.533 390 D HA 0.385 5.025 4.640 -0.000 0.000 0.247 390 D C -0.065 176.311 176.300 0.127 0.000 1.056 390 D CA -0.820 53.236 54.000 0.093 0.000 1.054 390 D CB 1.154 41.995 40.800 0.068 0.000 1.400 390 D HN 0.098 nan 8.370 nan 0.000 0.533 391 R N -0.741 119.851 120.500 0.155 0.000 2.307 391 R HA 0.141 4.481 4.340 -0.000 0.000 0.199 391 R C 1.110 177.583 176.300 0.288 0.000 1.000 391 R CA 0.347 56.617 56.100 0.284 0.000 1.023 391 R CB 0.119 30.579 30.300 0.267 0.000 0.908 391 R HN 0.307 nan 8.270 nan 0.000 0.473 392 R N -0.127 120.470 120.500 0.162 0.000 2.334 392 R HA -0.015 4.325 4.340 -0.000 0.000 0.216 392 R C 0.833 177.187 176.300 0.089 0.000 0.905 392 R CA 0.332 56.516 56.100 0.140 0.000 1.064 392 R CB 0.206 30.505 30.300 -0.002 0.000 1.046 392 R HN 0.149 nan 8.270 nan 0.000 0.508 393 D N 0.104 120.529 120.400 0.042 0.000 2.277 393 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 393 D C 0.039 176.300 176.300 -0.065 0.000 0.962 393 D CA 0.427 54.403 54.000 -0.039 0.000 0.865 393 D CB 0.455 41.198 40.800 -0.095 0.000 0.939 393 D HN -0.172 nan 8.370 nan 0.000 0.510 394 V N 1.580 121.443 119.914 -0.086 0.000 2.470 394 V HA 0.327 4.447 4.120 -0.000 0.000 0.276 394 V C 0.470 176.567 176.094 0.004 0.000 1.040 394 V CA 0.269 62.470 62.300 -0.164 0.000 1.008 394 V CB 0.577 32.036 31.823 -0.606 0.000 0.990 394 V HN 0.355 nan 8.190 nan 0.000 0.477 395 T N 1.193 115.757 114.554 0.015 0.000 2.903 395 T HA 0.563 4.913 4.350 -0.000 0.000 0.299 395 T C 1.131 175.866 174.700 0.058 0.000 1.093 395 T CA -0.036 62.103 62.100 0.065 0.000 1.002 395 T CB 1.831 70.730 68.868 0.053 0.000 1.127 395 T HN 0.588 nan 8.240 nan 0.000 0.488 396 G N 1.024 109.893 108.800 0.116 0.000 2.446 396 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 396 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 396 G C 1.518 176.350 174.900 -0.113 0.000 1.168 396 G CA 0.584 45.767 45.100 0.139 0.000 0.771 396 G HN 0.757 nan 8.290 nan 0.000 0.551 397 R N 0.473 120.887 120.500 -0.144 0.000 2.133 397 R HA -0.200 4.140 4.340 -0.000 0.000 0.245 397 R C 2.566 178.686 176.300 -0.300 0.000 1.137 397 R CA 2.446 58.320 56.100 -0.377 0.000 0.947 397 R CB -0.842 29.396 30.300 -0.102 0.000 0.865 397 R HN 0.606 nan 8.270 nan 0.000 0.437 398 Q N -0.049 119.664 119.800 -0.145 0.000 2.046 398 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 398 Q C 2.481 178.385 176.000 -0.160 0.000 0.975 398 Q CA 1.466 57.203 55.803 -0.109 0.000 0.836 398 Q CB -0.081 28.644 28.738 -0.021 0.000 0.896 398 Q HN 0.383 nan 8.270 nan 0.000 0.428 399 L N 0.311 121.461 121.223 -0.121 0.000 2.012 399 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 399 L C 2.617 179.374 176.870 -0.189 0.000 1.073 399 L CA 1.159 55.881 54.840 -0.195 0.000 0.748 399 L CB -0.681 41.365 42.059 -0.021 0.000 0.891 399 L HN 0.329 nan 8.230 nan 0.000 0.431 400 A N 0.247 123.012 122.820 -0.092 0.000 1.873 400 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 400 A C 2.101 179.622 177.584 -0.106 0.000 1.193 400 A CA 2.343 54.352 52.037 -0.047 0.000 0.629 400 A CB -0.923 17.896 19.000 -0.301 0.000 0.826 400 A HN 0.505 nan 8.150 nan 0.000 0.447 401 N N 0.186 118.762 118.700 -0.207 0.000 2.069 401 N HA -0.168 4.572 4.740 -0.000 0.000 0.196 401 N C 1.621 177.010 175.510 -0.202 0.000 1.024 401 N CA 2.078 55.019 53.050 -0.183 0.000 0.869 401 N CB -0.591 37.786 38.487 -0.183 0.000 1.035 401 N HN 0.223 nan 8.380 nan 0.000 0.434 402 V N 0.090 119.804 119.914 -0.333 0.000 2.307 402 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 402 V C 1.889 177.796 176.094 -0.313 0.000 1.045 402 V CA 1.485 63.503 62.300 -0.470 0.000 1.024 402 V CB -0.840 30.419 31.823 -0.940 0.000 0.651 402 V HN 0.261 nan 8.190 nan 0.000 0.449 403 Y N 0.769 120.958 120.300 -0.184 0.000 2.224 403 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 403 Y C 2.507 178.351 175.900 -0.093 0.000 1.146 403 Y CA 0.926 58.966 58.100 -0.099 0.000 1.182 403 Y CB -1.150 37.294 38.460 -0.027 0.000 0.983 403 Y HN 0.191 nan 8.280 nan 0.000 0.524 404 A N -0.046 122.807 122.820 0.055 0.000 1.865 404 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 404 A C 2.126 179.688 177.584 -0.036 0.000 1.191 404 A CA 1.942 53.971 52.037 -0.013 0.000 0.623 404 A CB -0.814 18.157 19.000 -0.050 0.000 0.826 404 A HN 0.527 nan 8.150 nan 0.000 0.444 405 Q N -1.085 118.676 119.800 -0.065 0.000 2.291 405 Q HA -0.106 4.234 4.340 -0.000 0.000 0.206 405 Q C 1.921 177.888 176.000 -0.055 0.000 0.976 405 Q CA 1.632 57.395 55.803 -0.066 0.000 0.875 405 Q CB -0.231 28.453 28.738 -0.091 0.000 0.927 405 Q HN 0.711 nan 8.270 nan 0.000 0.450 406 T N 0.655 115.179 114.554 -0.050 0.000 2.901 406 T HA 0.041 4.391 4.350 -0.000 0.000 0.252 406 T C 1.846 176.513 174.700 -0.056 0.000 1.035 406 T CA 0.337 62.405 62.100 -0.053 0.000 1.142 406 T CB -0.017 68.830 68.868 -0.035 0.000 0.869 406 T HN 0.142 nan 8.240 nan 0.000 0.442 407 L N 0.931 122.142 121.223 -0.020 0.000 2.083 407 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 407 L C 2.928 179.817 176.870 0.033 0.000 1.083 407 L CA 1.266 56.099 54.840 -0.012 0.000 0.752 407 L CB -0.900 41.173 42.059 0.022 0.000 0.899 407 L HN 0.369 nan 8.230 nan 0.000 0.433 408 G N -0.838 107.966 108.800 0.007 0.000 2.446 408 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 408 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 408 G C 1.576 176.525 174.900 0.081 0.000 1.168 408 G CA 1.347 46.466 45.100 0.031 0.000 0.771 408 G HN 0.257 nan 8.290 nan 0.000 0.551 409 T N 1.234 115.804 114.554 0.027 0.000 2.708 409 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 409 T C 2.406 177.122 174.700 0.028 0.000 1.037 409 T CA 1.045 63.156 62.100 0.019 0.000 1.146 409 T CB -0.190 68.668 68.868 -0.016 0.000 0.865 409 T HN 0.240 nan 8.240 nan 0.000 0.435 410 I N 0.282 120.849 120.570 -0.005 0.000 2.163 410 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 410 I C 2.114 178.277 176.117 0.076 0.000 1.085 410 I CA 1.493 62.776 61.300 -0.028 0.000 1.347 410 I CB -0.408 37.476 38.000 -0.194 0.000 1.044 410 I HN 0.172 nan 8.210 nan 0.000 0.408 411 F N 1.168 121.122 119.950 0.007 0.000 2.250 411 F HA -0.247 4.280 4.527 -0.000 0.000 0.301 411 F C 2.399 178.225 175.800 0.043 0.000 1.077 411 F CA 1.807 59.842 58.000 0.059 0.000 1.348 411 F CB -0.214 38.837 39.000 0.085 0.000 1.040 411 F HN -0.054 nan 8.300 nan 0.000 0.509 412 T N -0.844 113.778 114.554 0.114 0.000 2.953 412 T HA -0.022 4.328 4.350 -0.000 0.000 0.247 412 T C 1.564 176.250 174.700 -0.022 0.000 1.029 412 T CA 1.263 63.388 62.100 0.041 0.000 1.144 412 T CB 0.014 68.937 68.868 0.091 0.000 0.870 412 T HN 0.273 nan 8.240 nan 0.000 0.446 413 E N 0.075 120.272 120.200 -0.006 0.000 2.473 413 E HA 0.191 4.541 4.350 -0.000 0.000 0.204 413 E C 0.734 177.326 176.600 -0.014 0.000 0.994 413 E CA -0.031 56.363 56.400 -0.011 0.000 0.945 413 E CB 0.656 30.355 29.700 -0.001 0.000 0.990 413 E HN 0.440 nan 8.360 nan 0.000 0.493 414 Q N -0.276 119.516 119.800 -0.013 0.000 2.185 414 Q HA 0.403 4.743 4.340 -0.000 0.000 0.225 414 Q C 0.877 176.872 176.000 -0.009 0.000 0.983 414 Q CA -0.127 55.678 55.803 0.004 0.000 0.950 414 Q CB 1.327 30.086 28.738 0.035 0.000 1.176 414 Q HN 0.084 nan 8.270 nan 0.000 0.510 415 A N 0.967 123.792 122.820 0.008 0.000 1.897 415 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 415 A C 0.680 178.257 177.584 -0.012 0.000 1.181 415 A CA 1.297 53.331 52.037 -0.005 0.000 0.620 415 A CB 0.188 19.191 19.000 0.005 0.000 0.821 415 A HN 0.477 nan 8.150 nan 0.000 0.443 416 K N 0.323 120.737 120.400 0.024 0.000 2.378 416 K HA 0.397 4.717 4.320 -0.000 0.000 0.252 416 K C -3.112 173.549 176.600 0.102 0.000 0.931 416 K CA -2.478 53.828 56.287 0.030 0.000 0.794 416 K CB 2.034 34.555 32.500 0.034 0.000 1.181 416 K HN 0.020 nan 8.250 nan 0.000 0.425 417 P HA -0.011 nan 4.420 nan 0.000 0.271 417 P C -0.875 176.636 177.300 0.353 0.000 1.218 417 P CA -0.153 63.082 63.100 0.226 0.000 0.780 417 P CB 0.334 32.173 31.700 0.231 0.000 0.901 418 Y N 0.935 121.338 120.300 0.171 0.000 2.496 418 Y HA 0.025 4.575 4.550 -0.000 0.000 0.334 418 Y C 1.326 177.319 175.900 0.156 0.000 1.080 418 Y CA -0.036 58.150 58.100 0.144 0.000 1.355 418 Y CB -0.105 38.442 38.460 0.146 0.000 1.193 418 Y HN 0.374 nan 8.280 nan 0.000 0.523 419 E N 3.665 123.961 120.200 0.160 0.000 1.972 419 E HA 0.319 4.669 4.350 -0.000 0.000 0.292 419 E C -0.547 176.146 176.600 0.156 0.000 1.193 419 E CA -0.320 56.149 56.400 0.115 0.000 1.228 419 E CB -0.120 29.606 29.700 0.043 0.000 1.167 419 E HN 0.377 nan 8.360 nan 0.000 0.479 420 V N -1.337 118.710 119.914 0.222 0.000 3.181 420 V HA 0.634 4.754 4.120 -0.000 0.000 0.308 420 V C -0.930 175.248 176.094 0.141 0.000 1.214 420 V CA -1.141 61.273 62.300 0.191 0.000 1.053 420 V CB 2.464 34.440 31.823 0.254 0.000 1.069 420 V HN 0.298 nan 8.190 nan 0.000 0.441 421 E N 1.108 121.322 120.200 0.023 0.000 2.287 421 E HA 0.650 5.000 4.350 -0.000 0.000 0.274 421 E C -2.047 174.455 176.600 -0.163 0.000 0.896 421 E CA -0.565 55.814 56.400 -0.034 0.000 0.788 421 E CB 1.841 31.534 29.700 -0.011 0.000 1.244 421 E HN 0.747 nan 8.360 nan 0.000 0.408 422 L N 2.961 124.070 121.223 -0.190 0.000 2.344 422 L HA 0.581 4.921 4.340 -0.000 0.000 0.272 422 L C -0.758 175.960 176.870 -0.254 0.000 1.035 422 L CA -0.806 53.826 54.840 -0.347 0.000 0.807 422 L CB 1.702 43.530 42.059 -0.386 0.000 1.237 422 L HN 0.719 nan 8.230 nan 0.000 0.442 423 C N 3.079 122.188 119.300 -0.318 0.000 2.397 423 C HA 0.789 5.249 4.460 -0.000 0.000 0.325 423 C C -0.761 174.225 174.990 -0.005 0.000 1.201 423 C CA -0.549 58.416 59.018 -0.088 0.000 1.377 423 C CB 0.695 28.444 27.740 0.014 0.000 2.038 423 C HN 0.501 nan 8.230 nan 0.000 0.457 424 V N 5.995 126.006 119.914 0.162 0.000 2.384 424 V HA 0.765 4.885 4.120 -0.000 0.000 0.287 424 V C 0.551 176.860 176.094 0.359 0.000 1.020 424 V CA -0.022 62.455 62.300 0.295 0.000 0.850 424 V CB 1.235 33.257 31.823 0.332 0.000 0.987 424 V HN 1.125 nan 8.190 nan 0.000 0.436 425 A N 4.316 127.371 122.820 0.391 0.000 2.342 425 A HA 0.821 5.141 4.320 -0.000 0.000 0.323 425 A C -0.498 177.260 177.584 0.289 0.000 1.125 425 A CA -0.595 51.632 52.037 0.316 0.000 0.785 425 A CB 1.342 20.533 19.000 0.317 0.000 1.221 425 A HN 0.821 nan 8.150 nan 0.000 0.463 426 E N 1.414 121.735 120.200 0.203 0.000 2.227 426 E HA 0.653 5.003 4.350 -0.000 0.000 0.268 426 E C -1.716 174.932 176.600 0.080 0.000 0.907 426 E CA -0.583 55.913 56.400 0.162 0.000 0.786 426 E CB 2.110 31.916 29.700 0.176 0.000 1.191 426 E HN 0.545 nan 8.360 nan 0.000 0.411 427 V N 2.208 122.152 119.914 0.049 0.000 3.001 427 V HA 0.758 4.878 4.120 -0.000 0.000 0.314 427 V C -0.581 175.496 176.094 -0.029 0.000 1.099 427 V CA -0.294 62.006 62.300 0.001 0.000 0.989 427 V CB 1.781 33.604 31.823 0.001 0.000 1.040 427 V HN 0.939 nan 8.190 nan 0.000 0.434 428 A N 3.121 125.931 122.820 -0.017 0.000 2.466 428 A HA 0.418 4.738 4.320 -0.000 0.000 0.238 428 A C -0.085 177.502 177.584 0.005 0.000 1.074 428 A CA 0.169 52.215 52.037 0.015 0.000 0.774 428 A CB -0.296 18.721 19.000 0.028 0.000 1.015 428 A HN 1.033 nan 8.150 nan 0.000 0.498 429 H N -0.759 118.356 119.070 0.075 0.000 2.745 429 H HA 0.135 4.691 4.556 -0.000 0.000 0.373 429 H C 0.773 176.173 175.328 0.120 0.000 1.226 429 H CA 1.271 57.384 56.048 0.109 0.000 1.435 429 H CB 0.131 29.955 29.762 0.103 0.000 1.461 429 H HN 0.744 nan 8.280 nan 0.000 0.616 430 Y N 1.104 121.496 120.300 0.153 0.000 2.128 430 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 430 Y C 2.321 178.268 175.900 0.079 0.000 1.154 430 Y CA 2.059 60.213 58.100 0.090 0.000 1.149 430 Y CB -0.591 37.916 38.460 0.078 0.000 0.976 430 Y HN 0.739 nan 8.280 nan 0.000 0.505 431 G N 0.327 109.212 108.800 0.142 0.000 2.402 431 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 431 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 431 G C 0.467 175.344 174.900 -0.038 0.000 1.162 431 G CA 0.641 45.747 45.100 0.011 0.000 0.777 431 G HN 0.572 nan 8.290 nan 0.000 0.539 432 E N 0.666 120.881 120.200 0.026 0.000 2.345 432 E HA 0.378 4.728 4.350 -0.000 0.000 0.259 432 E C -0.838 175.761 176.600 -0.001 0.000 1.117 432 E CA -0.403 56.008 56.400 0.019 0.000 0.913 432 E CB 0.736 30.470 29.700 0.056 0.000 1.057 432 E HN 0.098 nan 8.360 nan 0.000 0.432 433 T N -0.496 114.055 114.554 -0.005 0.000 2.772 433 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 433 T C -0.470 174.231 174.700 0.001 0.000 0.994 433 T CA -0.955 61.136 62.100 -0.015 0.000 0.951 433 T CB 1.158 70.011 68.868 -0.024 0.000 0.933 433 T HN 0.571 nan 8.240 nan 0.000 0.447 434 K N 2.358 122.760 120.400 0.002 0.000 2.527 434 K HA 0.462 4.782 4.320 -0.000 0.000 0.260 434 K C -0.747 175.846 176.600 -0.011 0.000 0.937 434 K CA -0.979 55.312 56.287 0.006 0.000 0.826 434 K CB 2.538 35.057 32.500 0.033 0.000 1.359 434 K HN 0.657 nan 8.250 nan 0.000 0.434 435 R N 3.105 123.594 120.500 -0.017 0.000 2.491 435 R HA 0.207 4.547 4.340 -0.000 0.000 0.283 435 R C -2.226 174.046 176.300 -0.046 0.000 1.072 435 R CA -1.141 54.937 56.100 -0.036 0.000 1.048 435 R CB 0.514 30.787 30.300 -0.044 0.000 0.983 435 R HN 0.354 nan 8.270 nan 0.000 0.450 436 P HA 0.051 nan 4.420 nan 0.000 0.271 436 P C -1.301 175.934 177.300 -0.108 0.000 1.218 436 P CA 0.110 63.169 63.100 -0.070 0.000 0.780 436 P CB 0.787 32.434 31.700 -0.088 0.000 0.901 437 E N 1.733 121.872 120.200 -0.102 0.000 2.176 437 E HA 0.476 4.826 4.350 -0.000 0.000 0.267 437 E C -1.045 175.369 176.600 -0.310 0.000 0.893 437 E CA -0.676 55.576 56.400 -0.246 0.000 0.761 437 E CB 1.114 30.709 29.700 -0.175 0.000 1.133 437 E HN 0.198 nan 8.360 nan 0.000 0.409 438 L N 3.090 124.030 121.223 -0.472 0.000 2.341 438 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 438 L C -1.180 175.394 176.870 -0.494 0.000 1.005 438 L CA -0.558 54.086 54.840 -0.326 0.000 0.818 438 L CB 0.607 42.536 42.059 -0.217 0.000 1.259 438 L HN 0.488 nan 8.230 nan 0.000 0.418 439 Y N 1.732 122.027 120.300 -0.009 0.000 2.376 439 Y HA 0.578 5.128 4.550 -0.000 0.000 0.340 439 Y C 0.012 175.891 175.900 -0.035 0.000 0.965 439 Y CA -0.754 57.333 58.100 -0.021 0.000 1.078 439 Y CB 1.932 40.397 38.460 0.008 0.000 1.193 439 Y HN 0.448 nan 8.280 nan 0.000 0.452 440 R N 4.191 124.738 120.500 0.078 0.000 2.265 440 R HA 0.588 4.928 4.340 -0.000 0.000 0.328 440 R C -1.776 174.520 176.300 -0.007 0.000 0.969 440 R CA -0.624 55.478 56.100 0.003 0.000 0.832 440 R CB 0.375 30.648 30.300 -0.044 0.000 1.139 440 R HN 0.727 nan 8.270 nan 0.000 0.457 441 I N 3.880 124.432 120.570 -0.030 0.000 2.354 441 I HA 0.239 4.408 4.170 -0.000 0.000 0.292 441 I C 0.671 176.734 176.117 -0.090 0.000 0.989 441 I CA -0.265 61.004 61.300 -0.052 0.000 1.188 441 I CB 1.964 39.951 38.000 -0.020 0.000 1.342 441 I HN 0.623 nan 8.210 nan 0.000 0.457 442 T N 1.303 115.767 114.554 -0.150 0.000 2.937 442 T HA 0.338 4.688 4.350 -0.000 0.000 0.283 442 T C 1.118 175.665 174.700 -0.256 0.000 1.012 442 T CA -0.490 61.481 62.100 -0.214 0.000 0.997 442 T CB 0.598 69.235 68.868 -0.386 0.000 1.136 442 T HN 0.581 nan 8.240 nan 0.000 0.551 443 Y N 0.416 120.692 120.300 -0.040 0.000 2.446 443 Y HA -0.071 4.479 4.550 -0.000 0.000 0.287 443 Y C 1.481 177.314 175.900 -0.111 0.000 1.159 443 Y CA 1.301 59.407 58.100 0.011 0.000 1.297 443 Y CB -1.039 37.475 38.460 0.091 0.000 0.974 443 Y HN 0.665 nan 8.280 nan 0.000 0.557 444 D N -1.300 118.707 120.400 -0.655 0.000 2.369 444 D HA 0.223 4.863 4.640 -0.000 0.000 0.211 444 D C 1.775 177.833 176.300 -0.404 0.000 1.077 444 D CA 0.403 53.915 54.000 -0.815 0.000 0.842 444 D CB 0.191 40.281 40.800 -1.183 0.000 0.947 444 D HN 0.475 nan 8.370 nan 0.000 0.509 445 G N -0.092 108.551 108.800 -0.262 0.000 2.195 445 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.224 445 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.224 445 G C 0.261 175.068 174.900 -0.156 0.000 0.990 445 G CA 0.086 45.095 45.100 -0.151 0.000 0.639 445 G HN 0.360 nan 8.290 nan 0.000 0.514 446 S N 0.402 115.967 115.700 -0.224 0.000 2.533 446 S HA 0.524 4.994 4.470 -0.000 0.000 0.282 446 S C 0.192 174.714 174.600 -0.130 0.000 1.304 446 S CA 0.371 58.464 58.200 -0.178 0.000 1.063 446 S CB 1.306 64.374 63.200 -0.220 0.000 0.881 446 S HN 0.893 nan 8.310 nan 0.000 0.493 447 I N 2.549 123.070 120.570 -0.082 0.000 2.418 447 I HA 0.706 4.875 4.170 -0.000 0.000 0.287 447 I C -0.455 175.658 176.117 -0.007 0.000 1.008 447 I CA -0.691 60.587 61.300 -0.036 0.000 1.104 447 I CB 0.964 38.948 38.000 -0.026 0.000 1.264 447 I HN 0.653 nan 8.210 nan 0.000 0.438 448 A N 5.745 128.569 122.820 0.007 0.000 2.337 448 A HA 0.614 4.934 4.320 -0.000 0.000 0.331 448 A C -1.099 176.509 177.584 0.042 0.000 1.137 448 A CA -0.552 51.483 52.037 -0.003 0.000 0.807 448 A CB 1.026 19.995 19.000 -0.052 0.000 1.250 448 A HN 0.753 nan 8.150 nan 0.000 0.468 449 D N 2.191 122.584 120.400 -0.012 0.000 2.408 449 D HA 0.206 4.846 4.640 -0.000 0.000 0.261 449 D C -0.612 175.552 176.300 -0.227 0.000 1.190 449 D CA -0.224 53.690 54.000 -0.144 0.000 0.910 449 D CB 0.473 41.181 40.800 -0.153 0.000 1.097 449 D HN 0.533 nan 8.370 nan 0.000 0.522 450 E N 2.007 122.053 120.200 -0.256 0.000 2.374 450 E HA 0.179 4.529 4.350 -0.000 0.000 0.260 450 E C -1.701 174.698 176.600 -0.336 0.000 1.101 450 E CA -1.558 54.667 56.400 -0.292 0.000 0.907 450 E CB 1.241 30.733 29.700 -0.346 0.000 1.014 450 E HN 0.304 nan 8.360 nan 0.000 0.427 451 P HA 0.135 nan 4.420 nan 0.000 0.251 451 P C 0.277 177.258 177.300 -0.531 0.000 1.198 451 P CA 0.760 63.589 63.100 -0.452 0.000 0.847 451 P CB 0.521 31.907 31.700 -0.523 0.000 1.082 452 H N -1.349 117.587 119.070 -0.223 0.000 2.274 452 H HA 0.342 4.898 4.556 -0.000 0.000 0.271 452 H C 0.426 175.629 175.328 -0.207 0.000 0.945 452 H CA 0.246 56.196 56.048 -0.163 0.000 1.200 452 H CB 0.262 29.947 29.762 -0.129 0.000 1.456 452 H HN 0.045 nan 8.280 nan 0.000 0.536 453 F N -1.497 118.305 119.950 -0.247 0.000 2.715 453 F HA 0.714 5.241 4.527 -0.000 0.000 0.318 453 F C -1.618 174.080 175.800 -0.169 0.000 1.141 453 F CA -1.430 56.420 58.000 -0.251 0.000 0.950 453 F CB 1.382 40.177 39.000 -0.342 0.000 1.374 453 F HN -0.299 nan 8.300 nan 0.000 0.477 454 V N 1.745 121.683 119.914 0.039 0.000 2.733 454 V HA 0.636 4.756 4.120 -0.000 0.000 0.306 454 V C -1.181 174.960 176.094 0.078 0.000 1.084 454 V CA -0.746 61.542 62.300 -0.019 0.000 0.905 454 V CB 2.000 33.787 31.823 -0.060 0.000 1.010 454 V HN 0.790 nan 8.190 nan 0.000 0.424 455 V N 5.725 125.683 119.914 0.073 0.000 2.540 455 V HA 0.652 4.772 4.120 -0.000 0.000 0.302 455 V C -0.308 175.799 176.094 0.022 0.000 1.035 455 V CA -0.418 61.921 62.300 0.064 0.000 0.873 455 V CB 1.774 33.652 31.823 0.092 0.000 0.992 455 V HN 0.878 nan 8.190 nan 0.000 0.428 456 M N 2.867 122.472 119.600 0.007 0.000 2.457 456 M HA 0.789 5.269 4.480 -0.000 0.000 0.300 456 M C 0.271 176.567 176.300 -0.008 0.000 1.141 456 M CA -0.211 55.083 55.300 -0.011 0.000 0.901 456 M CB 2.401 34.972 32.600 -0.049 0.000 1.687 456 M HN 0.983 nan 8.290 nan 0.000 0.449 457 G N 1.046 109.848 108.800 0.003 0.000 2.755 457 G HA2 0.297 4.257 3.960 -0.000 0.000 0.686 457 G HA3 0.297 4.257 3.960 -0.000 0.000 0.686 457 G C 0.114 175.024 174.900 0.016 0.000 1.427 457 G CA -0.128 44.978 45.100 0.009 0.000 0.873 457 G HN 1.642 nan 8.290 nan 0.000 0.580 458 G N -0.623 108.189 108.800 0.020 0.000 2.575 458 G HA2 0.280 4.240 3.960 -0.000 0.000 0.267 458 G HA3 0.280 4.240 3.960 -0.000 0.000 0.267 458 G C 0.768 175.679 174.900 0.020 0.000 1.264 458 G CA 1.332 46.443 45.100 0.019 0.000 0.935 458 G HN 2.891 nan 8.290 nan 0.000 0.568 459 T N -2.262 112.302 114.554 0.017 0.000 2.747 459 T HA 0.549 4.899 4.350 -0.000 0.000 0.301 459 T C 1.574 176.285 174.700 0.019 0.000 0.952 459 T CA 0.873 62.984 62.100 0.018 0.000 0.983 459 T CB 0.999 69.876 68.868 0.014 0.000 0.930 459 T HN 1.719 nan 8.240 nan 0.000 0.494 460 T N 1.020 115.588 114.554 0.023 0.000 2.896 460 T HA -0.030 4.320 4.350 -0.000 0.000 0.263 460 T C 1.495 176.213 174.700 0.030 0.000 1.050 460 T CA 0.522 62.639 62.100 0.028 0.000 1.140 460 T CB -0.326 68.561 68.868 0.033 0.000 0.877 460 T HN 0.509 nan 8.240 nan 0.000 0.457 461 E N 2.562 122.778 120.200 0.027 0.000 2.049 461 E HA -0.043 4.307 4.350 -0.000 0.000 0.198 461 E C -0.382 176.230 176.600 0.020 0.000 1.007 461 E CA 1.771 58.187 56.400 0.027 0.000 0.809 461 E CB -1.545 28.168 29.700 0.022 0.000 0.749 461 E HN 0.463 nan 8.360 nan 0.000 0.450 462 P HA -0.145 nan 4.420 nan 0.000 0.217 462 P C 1.026 178.323 177.300 -0.005 0.000 1.148 462 P CA 1.276 64.378 63.100 0.003 0.000 0.828 462 P CB 0.019 31.721 31.700 0.002 0.000 0.783 463 I N -1.489 119.080 120.570 -0.002 0.000 2.494 463 I HA -0.051 4.119 4.170 -0.000 0.000 0.250 463 I C 2.342 178.441 176.117 -0.031 0.000 1.112 463 I CA 0.889 62.178 61.300 -0.019 0.000 1.438 463 I CB -0.860 37.136 38.000 -0.007 0.000 1.111 463 I HN -0.134 nan 8.210 nan 0.000 0.431 464 A N 1.647 124.483 122.820 0.026 0.000 1.902 464 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 464 A C 2.043 179.651 177.584 0.039 0.000 1.181 464 A CA 2.019 54.114 52.037 0.097 0.000 0.623 464 A CB -0.681 18.410 19.000 0.151 0.000 0.818 464 A HN 0.394 nan 8.150 nan 0.000 0.443 465 N N 0.644 119.357 118.700 0.021 0.000 2.084 465 N HA -0.094 4.646 4.740 -0.000 0.000 0.190 465 N C 1.895 177.384 175.510 -0.035 0.000 1.030 465 N CA 1.689 54.743 53.050 0.007 0.000 0.849 465 N CB -0.794 37.698 38.487 0.009 0.000 1.012 465 N HN 0.451 nan 8.380 nan 0.000 0.423 466 A N 1.342 124.131 122.820 -0.052 0.000 1.917 466 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 466 A C 2.351 179.861 177.584 -0.123 0.000 1.182 466 A CA 1.212 53.206 52.037 -0.071 0.000 0.633 466 A CB -0.823 18.139 19.000 -0.064 0.000 0.819 466 A HN 0.240 nan 8.150 nan 0.000 0.448 467 L N -1.353 119.732 121.223 -0.230 0.000 2.044 467 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 467 L C 2.563 179.235 176.870 -0.330 0.000 1.075 467 L CA 1.637 56.220 54.840 -0.429 0.000 0.747 467 L CB -0.521 40.935 42.059 -1.004 0.000 0.903 467 L HN 0.337 nan 8.230 nan 0.000 0.435 468 K N 0.245 120.521 120.400 -0.208 0.000 2.107 468 K HA -0.278 4.042 4.320 -0.000 0.000 0.211 468 K C 1.958 178.570 176.600 0.019 0.000 1.049 468 K CA 2.393 58.691 56.287 0.019 0.000 0.927 468 K CB -0.134 32.422 32.500 0.093 0.000 0.714 468 K HN 0.556 nan 8.250 nan 0.000 0.452 469 E N -0.309 119.881 120.200 -0.016 0.000 2.140 469 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 469 E C 1.480 178.069 176.600 -0.019 0.000 0.973 469 E CA 1.167 57.561 56.400 -0.010 0.000 0.829 469 E CB 0.049 29.741 29.700 -0.014 0.000 0.781 469 E HN 0.183 nan 8.360 nan 0.000 0.466 470 S N -0.375 115.305 115.700 -0.034 0.000 2.605 470 S HA 0.007 4.477 4.470 -0.000 0.000 0.217 470 S C -0.007 174.584 174.600 -0.015 0.000 0.958 470 S CA -0.723 57.455 58.200 -0.036 0.000 0.919 470 S CB -0.478 62.694 63.200 -0.048 0.000 0.780 470 S HN 0.377 nan 8.310 nan 0.000 0.507 471 Y N 2.739 122.952 120.300 -0.145 0.000 2.425 471 Y HA 0.602 5.152 4.550 -0.000 0.000 0.347 471 Y C -0.115 175.729 175.900 -0.094 0.000 0.976 471 Y CA -1.550 56.463 58.100 -0.145 0.000 1.190 471 Y CB 0.310 38.649 38.460 -0.202 0.000 1.136 471 Y HN 0.275 nan 8.280 nan 0.000 0.517 472 A N 6.610 129.048 122.820 -0.637 0.000 2.271 472 A HA 0.391 4.711 4.320 -0.000 0.000 0.317 472 A C -0.408 176.631 177.584 -0.907 0.000 1.245 472 A CA -0.828 50.846 52.037 -0.606 0.000 0.857 472 A CB 0.021 18.850 19.000 -0.284 0.000 1.175 472 A HN 0.844 nan 8.150 nan 0.000 0.512 473 E N 2.658 122.390 120.200 -0.780 0.000 2.373 473 E HA 0.220 4.570 4.350 -0.000 0.000 0.267 473 E C -0.245 176.270 176.600 -0.142 0.000 1.032 473 E CA -0.339 55.825 56.400 -0.392 0.000 0.889 473 E CB 0.199 29.880 29.700 -0.032 0.000 0.984 473 E HN 0.555 nan 8.360 nan 0.000 0.425 474 N N 0.199 118.894 118.700 -0.008 0.000 2.882 474 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 474 N C -0.667 174.865 175.510 0.036 0.000 1.079 474 N CA 0.939 54.011 53.050 0.036 0.000 0.800 474 N CB -1.686 36.809 38.487 0.013 0.000 1.124 474 N HN 0.764 nan 8.380 nan 0.000 0.557 475 A N 0.237 123.063 122.820 0.010 0.000 2.492 475 A HA 0.415 4.735 4.320 -0.000 0.000 0.236 475 A C 1.190 178.791 177.584 0.029 0.000 1.078 475 A CA 0.636 52.664 52.037 -0.015 0.000 0.773 475 A CB 0.138 19.109 19.000 -0.048 0.000 1.023 475 A HN 0.721 nan 8.150 nan 0.000 0.504 476 S N 0.454 116.141 115.700 -0.022 0.000 2.606 476 S HA 0.186 4.656 4.470 -0.000 0.000 0.257 476 S C 1.140 175.632 174.600 -0.179 0.000 1.327 476 S CA 0.264 58.441 58.200 -0.038 0.000 0.984 476 S CB 0.264 63.439 63.200 -0.041 0.000 0.941 476 S HN 1.264 nan 8.310 nan 0.000 0.576 477 L N 1.202 122.257 121.223 -0.280 0.000 1.994 477 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 477 L C 2.879 179.568 176.870 -0.302 0.000 1.071 477 L CA 2.753 57.276 54.840 -0.528 0.000 0.745 477 L CB -1.563 40.254 42.059 -0.404 0.000 0.892 477 L HN 1.047 nan 8.230 nan 0.000 0.431 478 T N -1.643 112.806 114.554 -0.174 0.000 2.929 478 T HA -0.154 4.196 4.350 -0.000 0.000 0.271 478 T C 1.535 176.175 174.700 -0.100 0.000 1.085 478 T CA 1.565 63.596 62.100 -0.115 0.000 1.125 478 T CB -0.369 68.454 68.868 -0.075 0.000 0.874 478 T HN 0.449 nan 8.240 nan 0.000 0.494 479 D N 1.049 121.386 120.400 -0.104 0.000 2.085 479 D HA 0.090 4.730 4.640 -0.000 0.000 0.199 479 D C 2.502 178.753 176.300 -0.082 0.000 0.981 479 D CA 1.412 55.363 54.000 -0.082 0.000 0.834 479 D CB -0.840 39.916 40.800 -0.074 0.000 0.992 479 D HN 0.488 nan 8.370 nan 0.000 0.457 480 A N 1.008 123.767 122.820 -0.102 0.000 1.948 480 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 480 A C 2.178 179.720 177.584 -0.069 0.000 1.177 480 A CA 1.298 53.295 52.037 -0.067 0.000 0.636 480 A CB -0.788 18.163 19.000 -0.081 0.000 0.815 480 A HN 0.258 nan 8.150 nan 0.000 0.449 481 L N -0.219 120.940 121.223 -0.107 0.000 2.083 481 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 481 L C 2.452 179.292 176.870 -0.050 0.000 1.083 481 L CA 1.910 56.703 54.840 -0.077 0.000 0.752 481 L CB -0.502 41.503 42.059 -0.089 0.000 0.899 481 L HN 0.358 nan 8.230 nan 0.000 0.433 482 R N -0.378 120.091 120.500 -0.052 0.000 2.066 482 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 482 R C 2.287 178.565 176.300 -0.037 0.000 1.131 482 R CA 1.854 57.930 56.100 -0.040 0.000 0.955 482 R CB -0.627 29.649 30.300 -0.041 0.000 0.851 482 R HN 0.402 nan 8.270 nan 0.000 0.432 483 I N 1.042 121.589 120.570 -0.038 0.000 2.248 483 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 483 I C 2.658 178.749 176.117 -0.043 0.000 1.107 483 I CA 1.457 62.736 61.300 -0.036 0.000 1.373 483 I CB -0.515 37.474 38.000 -0.018 0.000 1.055 483 I HN 0.198 nan 8.210 nan 0.000 0.418 484 A N 0.517 123.315 122.820 -0.036 0.000 1.854 484 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 484 A C 2.426 179.992 177.584 -0.030 0.000 1.192 484 A CA 1.417 53.431 52.037 -0.037 0.000 0.611 484 A CB -0.941 18.047 19.000 -0.021 0.000 0.832 484 A HN 0.199 nan 8.150 nan 0.000 0.442 485 V N 0.200 120.100 119.914 -0.023 0.000 2.392 485 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 485 V C 3.012 179.093 176.094 -0.021 0.000 1.059 485 V CA 1.860 64.150 62.300 -0.017 0.000 1.051 485 V CB -1.321 30.493 31.823 -0.015 0.000 0.658 485 V HN 0.623 nan 8.190 nan 0.000 0.455 486 A N 0.379 123.182 122.820 -0.028 0.000 1.841 486 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 486 A C 2.462 180.026 177.584 -0.034 0.000 1.199 486 A CA 2.304 54.323 52.037 -0.030 0.000 0.621 486 A CB -1.093 17.886 19.000 -0.034 0.000 0.835 486 A HN 0.600 nan 8.150 nan 0.000 0.445 487 A N -0.785 122.007 122.820 -0.048 0.000 2.024 487 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 487 A C 2.135 179.696 177.584 -0.038 0.000 1.164 487 A CA 1.512 53.514 52.037 -0.058 0.000 0.643 487 A CB -0.560 18.380 19.000 -0.100 0.000 0.806 487 A HN 0.502 nan 8.150 nan 0.000 0.451 488 L N -1.175 120.031 121.223 -0.027 0.000 2.156 488 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 488 L C 2.766 179.631 176.870 -0.009 0.000 1.095 488 L CA 0.805 55.637 54.840 -0.013 0.000 0.770 488 L CB -0.421 41.635 42.059 -0.005 0.000 0.914 488 L HN 0.428 nan 8.230 nan 0.000 0.439 489 R N 0.392 120.885 120.500 -0.012 0.000 2.103 489 R HA -0.122 4.218 4.340 -0.000 0.000 0.242 489 R C 1.357 177.652 176.300 -0.008 0.000 1.142 489 R CA 0.902 56.996 56.100 -0.009 0.000 0.960 489 R CB -0.689 29.604 30.300 -0.012 0.000 0.858 489 R HN 0.306 nan 8.270 nan 0.000 0.439 506 A N 0.283 123.109 122.820 0.010 0.000 2.470 506 A HA 0.641 4.961 4.320 -0.000 0.000 0.251 506 A C 1.397 178.990 177.584 0.014 0.000 1.245 506 A CA 0.903 52.947 52.037 0.012 0.000 0.932 506 A CB 0.235 19.240 19.000 0.009 0.000 1.037 506 A HN 0.587 nan 8.150 nan 0.000 0.522 507 S N 0.173 115.882 115.700 0.014 0.000 2.582 507 S HA 0.431 4.901 4.470 -0.000 0.000 0.234 507 S C -0.011 174.602 174.600 0.023 0.000 0.961 507 S CA -0.061 58.149 58.200 0.016 0.000 0.953 507 S CB -0.292 62.915 63.200 0.013 0.000 0.800 507 S HN 0.440 nan 8.310 nan 0.000 0.471 508 L N 1.520 122.759 121.223 0.026 0.000 2.362 508 L HA 0.526 4.866 4.340 -0.000 0.000 0.271 508 L C -0.226 176.671 176.870 0.045 0.000 1.002 508 L CA -0.444 54.416 54.840 0.034 0.000 0.818 508 L CB 2.261 44.337 42.059 0.027 0.000 1.298 508 L HN 0.098 nan 8.230 nan 0.000 0.420 509 E N 2.278 122.514 120.200 0.060 0.000 2.129 509 E HA 0.507 4.857 4.350 -0.000 0.000 0.268 509 E C -1.660 174.993 176.600 0.089 0.000 0.900 509 E CA -0.529 55.918 56.400 0.079 0.000 0.755 509 E CB 1.855 31.615 29.700 0.099 0.000 1.117 509 E HN 0.270 nan 8.360 nan 0.000 0.410 510 V N 2.948 122.909 119.914 0.078 0.000 2.540 510 V HA 0.811 4.931 4.120 -0.000 0.000 0.302 510 V C -0.438 175.694 176.094 0.063 0.000 1.035 510 V CA -0.561 61.787 62.300 0.079 0.000 0.873 510 V CB 1.400 33.249 31.823 0.044 0.000 0.992 510 V HN 0.780 nan 8.190 nan 0.000 0.428 511 A N 4.049 126.929 122.820 0.100 0.000 2.587 511 A HA 1.002 5.322 4.320 -0.000 0.000 0.293 511 A C -0.944 176.706 177.584 0.111 0.000 1.087 511 A CA -0.477 51.545 52.037 -0.024 0.000 0.692 511 A CB 2.327 21.257 19.000 -0.117 0.000 1.291 511 A HN 1.685 nan 8.150 nan 0.000 0.407 512 V N -1.294 118.597 119.914 -0.038 0.000 3.078 512 V HA 0.874 4.994 4.120 -0.000 0.000 0.311 512 V C -1.508 174.643 176.094 0.094 0.000 1.138 512 V CA -0.952 61.433 62.300 0.142 0.000 1.007 512 V CB 1.713 33.646 31.823 0.184 0.000 1.045 512 V HN 0.847 nan 8.190 nan 0.000 0.432 513 L N 2.742 124.083 121.223 0.197 0.000 2.280 513 L HA 0.690 5.030 4.340 -0.000 0.000 0.287 513 L C -0.630 176.288 176.870 0.081 0.000 1.023 513 L CA 0.345 55.293 54.840 0.181 0.000 0.819 513 L CB 0.843 43.045 42.059 0.239 0.000 1.212 513 L HN 0.940 nan 8.230 nan 0.000 0.420 514 D N 2.668 123.118 120.400 0.084 0.000 2.303 514 D HA 0.457 5.097 4.640 -0.000 0.000 0.236 514 D C 0.744 177.088 176.300 0.074 0.000 1.068 514 D CA -0.078 53.964 54.000 0.070 0.000 0.830 514 D CB 2.088 42.946 40.800 0.096 0.000 1.109 514 D HN 0.578 nan 8.370 nan 0.000 0.496 515 A N 4.311 127.153 122.820 0.037 0.000 1.972 515 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 515 A C 1.850 179.540 177.584 0.178 0.000 1.169 515 A CA 0.944 53.018 52.037 0.063 0.000 0.635 515 A CB -0.294 18.698 19.000 -0.013 0.000 0.810 515 A HN 0.589 nan 8.150 nan 0.000 0.446 516 N N 0.185 118.988 118.700 0.173 0.000 2.166 516 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 516 N C 0.491 176.207 175.510 0.344 0.000 1.019 516 N CA 0.593 53.811 53.050 0.280 0.000 0.856 516 N CB -0.324 38.269 38.487 0.176 0.000 0.993 516 N HN 0.301 nan 8.380 nan 0.000 0.426 517 R N 1.172 121.783 120.500 0.185 0.000 2.570 517 R HA 0.022 4.362 4.340 -0.000 0.000 0.277 517 R C -1.413 174.878 176.300 -0.015 0.000 1.039 517 R CA -1.055 55.083 56.100 0.064 0.000 1.065 517 R CB -0.278 30.060 30.300 0.064 0.000 0.964 517 R HN 0.163 nan 8.270 nan 0.000 0.428 518 P HA -0.063 nan 4.420 nan 0.000 0.216 518 P C 0.924 178.160 177.300 -0.107 0.000 1.153 518 P CA 1.224 64.053 63.100 -0.452 0.000 0.844 518 P CB 0.369 31.809 31.700 -0.434 0.000 0.787 519 R N -1.610 118.862 120.500 -0.048 0.000 2.207 519 R HA 0.229 4.569 4.340 -0.000 0.000 0.184 519 R C 0.449 176.762 176.300 0.022 0.000 1.280 519 R CA -0.068 56.037 56.100 0.007 0.000 1.166 519 R CB 0.581 30.873 30.300 -0.013 0.000 1.116 519 R HN -0.103 nan 8.270 nan 0.000 0.494 520 R N 1.019 121.529 120.500 0.017 0.000 2.205 520 R HA 0.269 4.609 4.340 -0.000 0.000 0.342 520 R C 0.205 176.560 176.300 0.091 0.000 1.058 520 R CA 0.108 56.236 56.100 0.047 0.000 0.904 520 R CB 1.649 31.974 30.300 0.043 0.000 1.089 520 R HN 0.356 nan 8.270 nan 0.000 0.471 521 A N 4.405 127.296 122.820 0.119 0.000 2.067 521 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 521 A C 0.627 178.317 177.584 0.178 0.000 1.156 521 A CA 0.266 52.384 52.037 0.134 0.000 0.683 521 A CB -0.015 19.058 19.000 0.121 0.000 0.808 521 A HN 0.646 nan 8.150 nan 0.000 0.455 522 F N 1.138 121.139 119.950 0.084 0.000 2.538 522 F HA 0.429 4.956 4.527 -0.000 0.000 0.371 522 F C 0.687 176.539 175.800 0.088 0.000 1.087 522 F CA 0.125 58.186 58.000 0.101 0.000 1.250 522 F CB 0.363 39.413 39.000 0.083 0.000 1.110 522 F HN 0.108 nan 8.300 nan 0.000 0.570 523 R N 6.403 126.597 120.500 -0.510 0.000 2.515 523 R HA 0.334 4.674 4.340 -0.000 0.000 0.278 523 R C -1.393 174.643 176.300 -0.439 0.000 1.107 523 R CA -0.843 55.089 56.100 -0.280 0.000 0.945 523 R CB 1.451 31.698 30.300 -0.088 0.000 1.219 523 R HN 0.779 nan 8.270 nan 0.000 0.434 524 R N 4.948 125.313 120.500 -0.224 0.000 2.265 524 R HA 0.367 4.707 4.340 -0.000 0.000 0.319 524 R C 0.197 176.473 176.300 -0.041 0.000 1.006 524 R CA -0.462 55.564 56.100 -0.125 0.000 0.880 524 R CB 1.100 31.425 30.300 0.042 0.000 1.077 524 R HN 0.471 nan 8.270 nan 0.000 0.454 525 I N 3.020 123.571 120.570 -0.032 0.000 2.204 525 I HA 0.047 4.217 4.170 -0.000 0.000 0.291 525 I C 0.532 176.655 176.117 0.010 0.000 1.153 525 I CA 0.063 61.358 61.300 -0.009 0.000 1.546 525 I CB 0.261 38.254 38.000 -0.012 0.000 1.490 525 I HN 0.622 nan 8.210 nan 0.000 0.697 526 T N 1.659 116.225 114.554 0.020 0.000 3.107 526 T HA 0.099 4.449 4.350 -0.000 0.000 0.249 526 T C 1.275 175.988 174.700 0.021 0.000 1.096 526 T CA 0.030 62.147 62.100 0.029 0.000 1.012 526 T CB 0.146 69.039 68.868 0.041 0.000 0.977 526 T HN 0.669 nan 8.240 nan 0.000 0.527 527 G N 1.252 110.062 108.800 0.016 0.000 2.651 527 G HA2 0.283 4.243 3.960 -0.000 0.000 0.260 527 G HA3 0.283 4.243 3.960 -0.000 0.000 0.260 527 G C 1.113 176.018 174.900 0.009 0.000 1.216 527 G CA -0.095 45.012 45.100 0.012 0.000 0.913 527 G HN 0.298 nan 8.290 nan 0.000 0.535 528 S N -0.594 115.110 115.700 0.007 0.000 2.500 528 S HA -0.030 4.440 4.470 -0.000 0.000 0.239 528 S C 2.363 176.964 174.600 0.001 0.000 0.989 528 S CA 1.104 59.307 58.200 0.005 0.000 0.951 528 S CB -0.215 62.988 63.200 0.004 0.000 0.759 528 S HN 0.944 nan 8.310 nan 0.000 0.523 529 A N 2.047 124.868 122.820 0.002 0.000 1.978 529 A HA 0.067 4.387 4.320 -0.000 0.000 0.220 529 A C 2.127 179.708 177.584 -0.006 0.000 1.170 529 A CA 1.212 53.247 52.037 -0.002 0.000 0.636 529 A CB -0.762 18.237 19.000 -0.001 0.000 0.810 529 A HN 0.551 nan 8.150 nan 0.000 0.448 530 L N -1.179 120.042 121.223 -0.003 0.000 2.083 530 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 530 L C 2.778 179.644 176.870 -0.007 0.000 1.083 530 L CA 2.106 56.943 54.840 -0.005 0.000 0.752 530 L CB -0.289 41.771 42.059 0.002 0.000 0.899 530 L HN 0.445 nan 8.230 nan 0.000 0.433 531 Q N -0.192 119.605 119.800 -0.004 0.000 2.084 531 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 531 Q C 2.095 178.090 176.000 -0.008 0.000 0.978 531 Q CA 2.116 57.916 55.803 -0.005 0.000 0.844 531 Q CB -0.287 28.450 28.738 -0.002 0.000 0.898 531 Q HN 0.557 nan 8.270 nan 0.000 0.426 532 A N -0.453 122.362 122.820 -0.009 0.000 1.902 532 A HA -0.136 4.183 4.320 -0.000 0.000 0.217 532 A C 1.904 179.478 177.584 -0.017 0.000 1.181 532 A CA 1.294 53.325 52.037 -0.011 0.000 0.623 532 A CB -0.635 18.360 19.000 -0.009 0.000 0.818 532 A HN 0.394 nan 8.150 nan 0.000 0.443 533 L N -1.031 120.179 121.223 -0.021 0.000 2.083 533 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 533 L C 0.811 177.664 176.870 -0.028 0.000 1.083 533 L CA 1.220 56.042 54.840 -0.030 0.000 0.752 533 L CB -0.787 41.249 42.059 -0.039 0.000 0.899 533 L HN 0.247 nan 8.230 nan 0.000 0.433 534 L N 0.000 121.210 121.223 -0.021 0.000 2.949 534 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 534 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 534 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 534 L HN 0.000 nan 8.230 nan 0.000 0.502