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_u 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 0.031 0.000 1.382 310 E CA 0.000 56.420 56.400 0.034 0.000 0.976 310 E CB 0.000 29.723 29.700 0.038 0.000 0.812 311 Q N 0.740 120.552 119.800 0.021 0.000 2.250 311 Q HA 0.070 4.410 4.340 -0.000 0.000 0.200 311 Q C 1.409 177.416 176.000 0.012 0.000 0.941 311 Q CA 1.280 57.093 55.803 0.017 0.000 0.872 311 Q CB 0.117 28.862 28.738 0.010 0.000 0.965 311 Q HN 0.557 nan 8.270 nan 0.000 0.480 312 A N 0.464 123.288 122.820 0.007 0.000 1.897 312 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 312 A C 1.885 179.462 177.584 -0.011 0.000 1.181 312 A CA 1.123 53.155 52.037 -0.009 0.000 0.620 312 A CB -0.314 18.675 19.000 -0.019 0.000 0.821 312 A HN 0.400 nan 8.150 nan 0.000 0.443 313 M N -0.943 118.672 119.600 0.025 0.000 2.419 313 M HA 0.068 4.548 4.480 -0.000 0.000 0.264 313 M C 1.962 178.347 176.300 0.142 0.000 1.082 313 M CA 1.012 56.357 55.300 0.074 0.000 1.119 313 M CB -0.027 32.652 32.600 0.132 0.000 1.398 313 M HN 0.344 nan 8.290 nan 0.000 0.453 314 R N -1.104 119.455 120.500 0.098 0.000 2.140 314 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 314 R C 2.018 178.363 176.300 0.076 0.000 1.059 314 R CA 0.850 57.014 56.100 0.106 0.000 1.000 314 R CB -0.180 30.164 30.300 0.073 0.000 0.910 314 R HN 0.427 nan 8.270 nan 0.000 0.455 315 E N 1.270 121.492 120.200 0.037 0.000 2.038 315 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 315 E C 1.911 178.512 176.600 0.001 0.000 1.000 315 E CA 1.393 57.799 56.400 0.011 0.000 0.803 315 E CB 0.155 29.851 29.700 -0.007 0.000 0.750 315 E HN 0.228 nan 8.360 nan 0.000 0.448 316 R N -0.001 120.484 120.500 -0.025 0.000 2.083 316 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 316 R C 2.667 179.006 176.300 0.066 0.000 1.137 316 R CA 1.408 57.465 56.100 -0.072 0.000 0.951 316 R CB -0.590 29.513 30.300 -0.328 0.000 0.851 316 R HN 0.050 nan 8.270 nan 0.000 0.434 317 S N 0.264 116.110 115.700 0.242 0.000 2.419 317 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 317 S C 1.715 176.315 174.600 -0.000 0.000 1.019 317 S CA 1.192 59.567 58.200 0.292 0.000 0.982 317 S CB -0.061 63.366 63.200 0.378 0.000 0.789 317 S HN 0.234 nan 8.310 nan 0.000 0.490 318 E N 0.786 120.992 120.200 0.009 0.000 2.033 318 E HA -0.010 4.340 4.350 -0.000 0.000 0.189 318 E C 2.081 178.638 176.600 -0.071 0.000 0.979 318 E CA 0.648 57.031 56.400 -0.028 0.000 0.802 318 E CB -0.845 28.855 29.700 0.000 0.000 0.763 318 E HN 0.452 nan 8.360 nan 0.000 0.449 319 L N 1.237 122.425 121.223 -0.057 0.000 1.997 319 L HA -0.264 4.076 4.340 -0.000 0.000 0.216 319 L C 2.188 178.999 176.870 -0.098 0.000 1.074 319 L CA 2.568 57.372 54.840 -0.060 0.000 0.763 319 L CB -0.798 41.234 42.059 -0.044 0.000 0.890 319 L HN 0.097 nan 8.230 nan 0.000 0.434 320 A N -0.637 122.081 122.820 -0.170 0.000 1.851 320 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 320 A C 2.546 179.917 177.584 -0.355 0.000 1.195 320 A CA 1.995 53.856 52.037 -0.293 0.000 0.622 320 A CB -0.825 17.847 19.000 -0.546 0.000 0.831 320 A HN 0.505 nan 8.150 nan 0.000 0.444 321 R N -0.196 120.016 120.500 -0.480 0.000 2.127 321 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 321 R C 2.134 178.382 176.300 -0.086 0.000 1.134 321 R CA 1.815 57.771 56.100 -0.240 0.000 0.975 321 R CB -0.209 30.024 30.300 -0.111 0.000 0.865 321 R HN 0.583 nan 8.270 nan 0.000 0.447 322 K N -1.071 119.281 120.400 -0.079 0.000 1.984 322 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 322 K C 2.094 178.681 176.600 -0.021 0.000 1.046 322 K CA 1.327 57.594 56.287 -0.034 0.000 0.934 322 K CB -0.403 32.080 32.500 -0.028 0.000 0.717 322 K HN 0.288 nan 8.250 nan 0.000 0.438 323 G N 1.628 110.411 108.800 -0.028 0.000 2.475 323 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 323 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 323 G C 1.484 176.394 174.900 0.016 0.000 1.125 323 G CA 0.884 45.982 45.100 -0.004 0.000 0.755 323 G HN 0.171 nan 8.290 nan 0.000 0.565 324 I N 1.032 121.608 120.570 0.010 0.000 2.353 324 I HA -0.046 4.124 4.170 -0.000 0.000 0.248 324 I C 3.067 179.202 176.117 0.030 0.000 1.119 324 I CA 0.788 62.109 61.300 0.035 0.000 1.417 324 I CB -0.115 37.919 38.000 0.055 0.000 1.078 324 I HN 0.220 nan 8.210 nan 0.000 0.421 325 A N 0.695 123.527 122.820 0.020 0.000 2.209 325 A HA -0.062 4.258 4.320 -0.000 0.000 0.212 325 A C 2.130 179.725 177.584 0.019 0.000 1.158 325 A CA 0.921 52.970 52.037 0.020 0.000 0.742 325 A CB -0.468 18.542 19.000 0.016 0.000 0.790 325 A HN 0.361 nan 8.150 nan 0.000 0.472 326 R N -0.941 119.571 120.500 0.020 0.000 2.334 326 R HA 0.380 4.720 4.340 -0.000 0.000 0.212 326 R C 0.790 177.108 176.300 0.030 0.000 0.897 326 R CA 0.467 56.580 56.100 0.021 0.000 1.056 326 R CB 0.259 30.570 30.300 0.018 0.000 1.046 326 R HN 0.409 nan 8.270 nan 0.000 0.513 327 A N 1.186 124.028 122.820 0.037 0.000 2.242 327 A HA 0.385 4.705 4.320 -0.000 0.000 0.304 327 A C -0.310 177.295 177.584 0.036 0.000 1.100 327 A CA -0.641 51.425 52.037 0.049 0.000 0.860 327 A CB 0.550 19.591 19.000 0.070 0.000 1.168 327 A HN -0.081 nan 8.150 nan 0.000 0.503 328 K N 0.968 121.392 120.400 0.041 0.000 2.355 328 K HA 0.251 4.571 4.320 -0.000 0.000 0.270 328 K C 0.052 176.660 176.600 0.013 0.000 1.003 328 K CA 0.190 56.495 56.287 0.029 0.000 0.957 328 K CB 0.496 33.019 32.500 0.038 0.000 0.939 328 K HN 0.580 nan 8.250 nan 0.000 0.482 329 S N 0.637 116.343 115.700 0.010 0.000 2.610 329 S HA 0.433 4.903 4.470 -0.000 0.000 0.273 329 S C -0.042 174.559 174.600 0.002 0.000 1.274 329 S CA -0.856 57.347 58.200 0.004 0.000 1.023 329 S CB 1.147 64.352 63.200 0.008 0.000 0.962 329 S HN 0.304 nan 8.310 nan 0.000 0.523 330 V N 2.028 121.940 119.914 -0.003 0.000 2.925 330 V HA 0.609 4.729 4.120 -0.000 0.000 0.311 330 V C -0.819 175.292 176.094 0.029 0.000 1.104 330 V CA -0.647 61.659 62.300 0.010 0.000 0.954 330 V CB 2.136 33.945 31.823 -0.023 0.000 1.022 330 V HN 0.644 nan 8.190 nan 0.000 0.427 331 V N 2.247 122.193 119.914 0.054 0.000 2.709 331 V HA 0.889 5.009 4.120 -0.000 0.000 0.308 331 V C -0.216 175.913 176.094 0.058 0.000 1.062 331 V CA -0.443 61.886 62.300 0.049 0.000 0.901 331 V CB 2.060 33.893 31.823 0.016 0.000 1.003 331 V HN 1.084 nan 8.190 nan 0.000 0.425 332 A N 6.063 128.896 122.820 0.021 0.000 2.335 332 A HA 0.930 5.250 4.320 -0.000 0.000 0.304 332 A C -0.951 176.582 177.584 -0.084 0.000 1.118 332 A CA -0.491 51.474 52.037 -0.120 0.000 0.757 332 A CB 1.054 19.982 19.000 -0.119 0.000 1.188 332 A HN 1.087 nan 8.150 nan 0.000 0.460 333 L N 0.825 121.987 121.223 -0.101 0.000 2.385 333 L HA 0.959 5.299 4.340 -0.000 0.000 0.273 333 L C 0.095 177.022 176.870 0.095 0.000 0.990 333 L CA -0.951 53.902 54.840 0.021 0.000 0.821 333 L CB 1.848 43.943 42.059 0.060 0.000 1.279 333 L HN 0.653 nan 8.230 nan 0.000 0.412 334 A N 2.985 125.892 122.820 0.146 0.000 2.425 334 A HA 0.596 4.916 4.320 -0.000 0.000 0.249 334 A C -0.711 177.073 177.584 0.334 0.000 1.084 334 A CA 0.043 52.184 52.037 0.174 0.000 0.781 334 A CB 0.087 19.162 19.000 0.126 0.000 1.019 334 A HN 0.939 nan 8.150 nan 0.000 0.490 335 Y N -1.984 118.361 120.300 0.075 0.000 2.715 335 Y HA 0.638 5.188 4.550 -0.000 0.000 0.331 335 Y C 0.933 176.852 175.900 0.032 0.000 1.197 335 Y CA -0.451 57.686 58.100 0.061 0.000 1.079 335 Y CB 0.897 39.379 38.460 0.036 0.000 1.298 335 Y HN 0.667 nan 8.280 nan 0.000 0.477 336 A N 0.811 123.646 122.820 0.024 0.000 1.908 336 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 336 A C 1.862 179.263 177.584 -0.305 0.000 1.181 336 A CA 1.990 53.973 52.037 -0.089 0.000 0.627 336 A CB -1.607 17.409 19.000 0.027 0.000 0.818 336 A HN 1.230 nan 8.150 nan 0.000 0.445 337 G N -2.302 106.119 108.800 -0.632 0.000 2.985 337 G HA2 0.457 4.417 3.960 -0.000 0.000 0.209 337 G HA3 0.457 4.417 3.960 -0.000 0.000 0.209 337 G C 0.684 175.054 174.900 -0.884 0.000 1.165 337 G CA 0.805 45.545 45.100 -0.600 0.000 0.776 337 G HN 1.458 nan 8.290 nan 0.000 0.541 338 G N -1.390 106.613 108.800 -1.328 0.000 2.288 338 G HA2 0.223 4.183 3.960 -0.000 0.000 0.227 338 G HA3 0.223 4.183 3.960 -0.000 0.000 0.227 338 G C -1.541 173.104 174.900 -0.424 0.000 1.339 338 G CA -0.130 44.586 45.100 -0.640 0.000 1.057 338 G HN 0.532 nan 8.290 nan 0.000 0.470 339 V N 0.815 120.715 119.914 -0.022 0.000 2.483 339 V HA 0.729 4.849 4.120 -0.000 0.000 0.295 339 V C -0.410 175.730 176.094 0.076 0.000 1.035 339 V CA -0.609 61.713 62.300 0.036 0.000 0.896 339 V CB 1.421 33.164 31.823 -0.133 0.000 0.986 339 V HN 0.938 nan 8.190 nan 0.000 0.447 340 L N 5.205 126.408 121.223 -0.033 0.000 2.322 340 L HA 0.691 5.031 4.340 -0.000 0.000 0.281 340 L C -1.206 175.486 176.870 -0.297 0.000 1.014 340 L CA 0.026 54.790 54.840 -0.127 0.000 0.815 340 L CB 1.263 43.225 42.059 -0.162 0.000 1.247 340 L HN 0.439 nan 8.230 nan 0.000 0.421 341 F N 4.790 124.764 119.950 0.040 0.000 2.427 341 F HA 0.681 5.208 4.527 -0.000 0.000 0.346 341 F C -0.192 175.617 175.800 0.014 0.000 1.120 341 F CA -0.649 57.376 58.000 0.041 0.000 1.033 341 F CB 1.935 40.983 39.000 0.079 0.000 1.126 341 F HN 0.141 nan 8.300 nan 0.000 0.462 342 V N 2.843 122.859 119.914 0.170 0.000 2.577 342 V HA 0.898 5.018 4.120 -0.000 0.000 0.303 342 V C -0.603 175.542 176.094 0.086 0.000 1.042 342 V CA -0.799 61.557 62.300 0.093 0.000 0.872 342 V CB 1.481 33.323 31.823 0.032 0.000 0.998 342 V HN 0.919 nan 8.190 nan 0.000 0.423 343 A N 3.664 126.528 122.820 0.073 0.000 2.572 343 A HA 0.834 5.154 4.320 -0.000 0.000 0.295 343 A C -0.668 176.942 177.584 0.044 0.000 1.072 343 A CA -0.763 51.306 52.037 0.054 0.000 0.691 343 A CB 1.615 20.649 19.000 0.056 0.000 1.291 343 A HN 0.972 nan 8.150 nan 0.000 0.404 344 E N 1.237 121.456 120.200 0.033 0.000 2.044 344 E HA 0.465 4.815 4.350 -0.000 0.000 0.282 344 E C -0.792 175.831 176.600 0.037 0.000 1.031 344 E CA -0.550 55.868 56.400 0.030 0.000 0.824 344 E CB 0.799 30.511 29.700 0.021 0.000 1.076 344 E HN 0.395 nan 8.360 nan 0.000 0.395 345 N N 4.482 123.207 118.700 0.041 0.000 2.448 345 N HA 0.283 5.023 4.740 -0.000 0.000 0.279 345 N C -2.226 173.302 175.510 0.030 0.000 1.025 345 N CA -2.382 50.696 53.050 0.046 0.000 0.898 345 N CB 1.906 40.434 38.487 0.068 0.000 1.303 345 N HN 0.178 nan 8.380 nan 0.000 0.495 346 P HA -0.047 nan 4.420 nan 0.000 0.216 346 P C 0.008 177.309 177.300 0.000 0.000 1.153 346 P CA 0.672 63.777 63.100 0.008 0.000 0.844 346 P CB 0.175 31.877 31.700 0.003 0.000 0.787 347 S N 0.174 115.868 115.700 -0.010 0.000 2.549 347 S HA 0.033 4.503 4.470 -0.000 0.000 0.283 347 S C 1.236 175.831 174.600 -0.009 0.000 1.320 347 S CA -0.426 57.757 58.200 -0.027 0.000 1.058 347 S CB 0.311 63.468 63.200 -0.073 0.000 0.882 347 S HN 0.095 nan 8.310 nan 0.000 0.498 348 R N 2.060 122.554 120.500 -0.010 0.000 2.334 348 R HA 0.208 4.548 4.340 -0.000 0.000 0.216 348 R C 1.247 177.552 176.300 0.008 0.000 0.905 348 R CA 0.691 56.794 56.100 0.006 0.000 1.064 348 R CB -0.144 30.159 30.300 0.005 0.000 1.046 348 R HN 0.594 nan 8.270 nan 0.000 0.508 349 S N -0.062 115.630 115.700 -0.014 0.000 2.593 349 S HA 0.286 4.756 4.470 -0.000 0.000 0.235 349 S C 0.469 175.053 174.600 -0.027 0.000 1.059 349 S CA -0.626 57.567 58.200 -0.013 0.000 0.953 349 S CB 0.233 63.416 63.200 -0.028 0.000 0.897 349 S HN 0.091 nan 8.310 nan 0.000 0.507 350 L N 2.575 123.744 121.223 -0.090 0.000 2.275 350 L HA 0.526 4.866 4.340 -0.000 0.000 0.288 350 L C -0.415 176.486 176.870 0.051 0.000 1.046 350 L CA -0.351 54.377 54.840 -0.187 0.000 0.805 350 L CB 1.313 43.024 42.059 -0.579 0.000 1.193 350 L HN 0.213 nan 8.230 nan 0.000 0.426 351 Q N 2.802 122.778 119.800 0.293 0.000 2.337 351 Q HA 0.356 4.696 4.340 -0.000 0.000 0.266 351 Q C -0.374 175.949 176.000 0.540 0.000 1.023 351 Q CA -0.722 55.286 55.803 0.342 0.000 0.829 351 Q CB 2.858 31.750 28.738 0.256 0.000 1.306 351 Q HN 0.490 nan 8.270 nan 0.000 0.449 352 K N 1.005 121.630 120.400 0.375 0.000 2.355 352 K HA 0.326 4.646 4.320 -0.000 0.000 0.198 352 K C 0.091 176.769 176.600 0.130 0.000 1.039 352 K CA 0.387 56.829 56.287 0.258 0.000 1.075 352 K CB 0.783 33.317 32.500 0.056 0.000 0.870 352 K HN 0.473 nan 8.250 nan 0.000 0.540 353 I N -0.009 120.670 120.570 0.182 0.000 2.545 353 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 353 I C -0.563 175.665 176.117 0.185 0.000 1.040 353 I CA -0.782 60.579 61.300 0.102 0.000 1.068 353 I CB 2.167 40.210 38.000 0.072 0.000 1.251 353 I HN -0.161 nan 8.210 nan 0.000 0.424 354 S N 3.493 119.242 115.700 0.081 0.000 2.588 354 S HA 0.262 4.732 4.470 -0.000 0.000 0.269 354 S C -1.559 172.609 174.600 -0.720 0.000 1.157 354 S CA -0.689 57.340 58.200 -0.285 0.000 0.824 354 S CB 1.989 65.110 63.200 -0.133 0.000 1.126 354 S HN 0.704 nan 8.310 nan 0.000 0.464 355 E N 3.013 122.500 120.200 -1.188 0.000 2.046 355 E HA 0.316 4.666 4.350 -0.000 0.000 0.279 355 E C 0.471 176.919 176.600 -0.253 0.000 0.989 355 E CA -0.443 55.468 56.400 -0.815 0.000 0.798 355 E CB 0.448 29.619 29.700 -0.882 0.000 1.086 355 E HN 0.678 nan 8.360 nan 0.000 0.399 356 L N 4.201 125.407 121.223 -0.027 0.000 2.056 356 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 356 L C 0.610 177.608 176.870 0.213 0.000 1.078 356 L CA 1.125 56.016 54.840 0.084 0.000 0.749 356 L CB -0.141 42.027 42.059 0.183 0.000 0.901 356 L HN 0.606 nan 8.230 nan 0.000 0.433 357 Y N -1.496 118.829 120.300 0.041 0.000 2.967 357 Y HA 0.103 4.653 4.550 -0.000 0.000 0.311 357 Y C 0.565 176.510 175.900 0.075 0.000 1.555 357 Y CA -1.037 57.096 58.100 0.056 0.000 1.084 357 Y CB 0.436 38.941 38.460 0.075 0.000 1.508 357 Y HN -0.181 nan 8.280 nan 0.000 0.457 358 D N 0.028 120.354 120.400 -0.125 0.000 2.123 358 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 358 D C 1.197 177.549 176.300 0.086 0.000 0.992 358 D CA 1.586 55.560 54.000 -0.043 0.000 0.833 358 D CB 0.194 40.970 40.800 -0.041 0.000 0.954 358 D HN 0.251 nan 8.370 nan 0.000 0.455 359 R N -0.108 120.470 120.500 0.130 0.000 2.476 359 R HA 0.220 4.560 4.340 -0.000 0.000 0.276 359 R C 0.060 176.456 176.300 0.161 0.000 0.941 359 R CA -0.151 55.990 56.100 0.069 0.000 1.088 359 R CB 0.657 30.865 30.300 -0.154 0.000 1.216 359 R HN 0.150 nan 8.270 nan 0.000 0.533 360 V N -0.837 119.217 119.914 0.234 0.000 2.540 360 V HA 0.921 5.041 4.120 -0.000 0.000 0.302 360 V C -0.256 176.019 176.094 0.301 0.000 1.035 360 V CA -0.630 61.830 62.300 0.267 0.000 0.873 360 V CB 1.772 33.738 31.823 0.239 0.000 0.992 360 V HN 0.199 nan 8.190 nan 0.000 0.428 361 G N 4.321 113.351 108.800 0.383 0.000 2.597 361 G HA2 0.787 4.747 3.960 -0.000 0.000 0.317 361 G HA3 0.787 4.747 3.960 -0.000 0.000 0.317 361 G C -1.572 173.515 174.900 0.312 0.000 1.230 361 G CA -0.728 44.584 45.100 0.353 0.000 0.996 361 G HN 1.299 nan 8.290 nan 0.000 0.490 362 F N -0.002 119.873 119.950 -0.126 0.000 2.588 362 F HA 0.741 5.268 4.527 -0.000 0.000 0.314 362 F C -0.612 175.016 175.800 -0.287 0.000 1.134 362 F CA -1.031 56.907 58.000 -0.103 0.000 0.961 362 F CB 1.705 40.690 39.000 -0.024 0.000 1.239 362 F HN 0.812 nan 8.300 nan 0.000 0.448 363 A N 3.960 126.309 122.820 -0.785 0.000 2.449 363 A HA 1.013 5.333 4.320 -0.000 0.000 0.302 363 A C -1.710 175.323 177.584 -0.918 0.000 1.048 363 A CA -0.179 51.453 52.037 -0.676 0.000 0.708 363 A CB 1.423 20.271 19.000 -0.253 0.000 1.274 363 A HN 1.809 nan 8.150 nan 0.000 0.410 364 A N 0.249 122.582 122.820 -0.811 0.000 2.556 364 A HA 0.989 5.309 4.320 -0.000 0.000 0.294 364 A C -0.374 176.742 177.584 -0.780 0.000 1.091 364 A CA -0.030 51.511 52.037 -0.828 0.000 0.704 364 A CB 1.474 19.916 19.000 -0.930 0.000 1.300 364 A HN 2.531 nan 8.150 nan 0.000 0.406 365 A N -0.319 122.180 122.820 -0.536 0.000 2.454 365 A HA 1.023 5.343 4.320 -0.000 0.000 0.302 365 A C 0.374 177.863 177.584 -0.159 0.000 1.079 365 A CA 0.198 52.030 52.037 -0.342 0.000 0.731 365 A CB 1.270 20.179 19.000 -0.151 0.000 1.299 365 A HN 2.876 nan 8.150 nan 0.000 0.413 366 G N 0.349 109.171 108.800 0.036 0.000 2.255 366 G HA2 0.065 4.025 3.960 -0.000 0.000 0.216 366 G HA3 0.065 4.025 3.960 -0.000 0.000 0.216 366 G C -0.495 174.611 174.900 0.343 0.000 1.307 366 G CA -0.256 44.949 45.100 0.176 0.000 1.162 366 G HN 0.839 nan 8.290 nan 0.000 0.494 367 K N 0.513 121.078 120.400 0.276 0.000 2.349 367 K HA 0.419 4.739 4.320 -0.000 0.000 0.288 367 K C 1.176 177.863 176.600 0.145 0.000 1.058 367 K CA -0.304 56.094 56.287 0.185 0.000 0.953 367 K CB 0.285 32.805 32.500 0.033 0.000 0.997 367 K HN 0.403 nan 8.250 nan 0.000 0.477 368 F N 5.550 125.434 119.950 -0.109 0.000 2.026 368 F HA -0.348 4.179 4.527 -0.000 0.000 0.296 368 F C 2.115 177.518 175.800 -0.660 0.000 1.133 368 F CA 2.430 60.044 58.000 -0.643 0.000 1.188 368 F CB -0.283 38.517 39.000 -0.334 0.000 0.968 368 F HN 0.776 nan 8.300 nan 0.000 0.476 369 N N 0.522 119.077 118.700 -0.241 0.000 2.184 369 N HA -0.270 4.470 4.740 -0.000 0.000 0.190 369 N C 1.411 176.678 175.510 -0.405 0.000 1.011 369 N CA 2.193 55.064 53.050 -0.298 0.000 0.867 369 N CB -0.919 37.506 38.487 -0.104 0.000 0.993 369 N HN 0.591 nan 8.380 nan 0.000 0.433 370 E N 0.057 120.004 120.200 -0.422 0.000 2.042 370 E HA -0.059 4.291 4.350 -0.000 0.000 0.189 370 E C 1.875 178.397 176.600 -0.131 0.000 0.974 370 E CA 1.112 57.240 56.400 -0.454 0.000 0.806 370 E CB -0.330 28.895 29.700 -0.793 0.000 0.769 370 E HN 0.577 nan 8.360 nan 0.000 0.451 371 F N 1.353 121.244 119.950 -0.098 0.000 2.325 371 F HA 0.054 4.581 4.527 -0.000 0.000 0.299 371 F C 1.600 177.364 175.800 -0.060 0.000 1.090 371 F CA 0.979 58.991 58.000 0.019 0.000 1.392 371 F CB -0.493 38.542 39.000 0.058 0.000 1.053 371 F HN -0.117 nan 8.300 nan 0.000 0.521 372 D N 0.930 120.841 120.400 -0.815 0.000 2.077 372 D HA -0.241 4.399 4.640 -0.000 0.000 0.196 372 D C 2.052 178.176 176.300 -0.294 0.000 0.986 372 D CA 1.824 55.421 54.000 -0.672 0.000 0.829 372 D CB -0.401 39.645 40.800 -1.257 0.000 0.983 372 D HN 0.249 nan 8.370 nan 0.000 0.453 373 N N -0.459 118.096 118.700 -0.243 0.000 2.089 373 N HA -0.214 4.526 4.740 -0.000 0.000 0.198 373 N C 1.802 177.336 175.510 0.041 0.000 1.017 373 N CA 1.596 54.613 53.050 -0.056 0.000 0.880 373 N CB -0.351 38.153 38.487 0.028 0.000 1.042 373 N HN 0.289 nan 8.380 nan 0.000 0.446 374 L N -0.362 120.939 121.223 0.130 0.000 2.093 374 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 374 L C 2.655 179.617 176.870 0.153 0.000 1.085 374 L CA 0.890 55.870 54.840 0.232 0.000 0.755 374 L CB -0.449 41.791 42.059 0.301 0.000 0.904 374 L HN 0.284 nan 8.230 nan 0.000 0.435 375 R N 0.472 120.896 120.500 -0.127 0.000 2.105 375 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 375 R C 2.449 178.605 176.300 -0.240 0.000 1.135 375 R CA 1.420 57.198 56.100 -0.537 0.000 0.967 375 R CB -0.020 29.877 30.300 -0.673 0.000 0.861 375 R HN 0.312 nan 8.270 nan 0.000 0.442 376 R N -0.831 119.592 120.500 -0.129 0.000 2.062 376 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 376 R C 2.419 178.702 176.300 -0.029 0.000 1.128 376 R CA 1.223 57.277 56.100 -0.077 0.000 0.960 376 R CB -0.562 29.701 30.300 -0.060 0.000 0.855 376 R HN 0.361 nan 8.270 nan 0.000 0.432 377 G N 0.460 109.262 108.800 0.004 0.000 2.469 377 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 377 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 377 G C 1.475 176.371 174.900 -0.008 0.000 1.136 377 G CA 1.049 46.158 45.100 0.016 0.000 0.759 377 G HN 0.468 nan 8.290 nan 0.000 0.562 378 G N 0.994 109.778 108.800 -0.027 0.000 2.414 378 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.215 378 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.215 378 G C 1.779 176.694 174.900 0.025 0.000 1.188 378 G CA 0.805 45.844 45.100 -0.102 0.000 0.783 378 G HN 0.435 nan 8.290 nan 0.000 0.537 379 I N 0.045 120.619 120.570 0.007 0.000 2.163 379 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 379 I C 3.063 179.216 176.117 0.061 0.000 1.085 379 I CA 1.101 62.422 61.300 0.035 0.000 1.347 379 I CB -0.266 37.725 38.000 -0.016 0.000 1.044 379 I HN 0.141 nan 8.210 nan 0.000 0.408 380 Q N 0.285 120.110 119.800 0.042 0.000 2.029 380 Q HA -0.279 4.061 4.340 -0.000 0.000 0.209 380 Q C 2.227 178.270 176.000 0.072 0.000 0.999 380 Q CA 2.278 58.108 55.803 0.045 0.000 0.857 380 Q CB -0.664 28.098 28.738 0.039 0.000 0.926 380 Q HN 0.507 nan 8.270 nan 0.000 0.415 381 F N 0.678 120.588 119.950 -0.066 0.000 2.075 381 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 381 F C 2.178 177.933 175.800 -0.075 0.000 1.113 381 F CA 1.717 59.668 58.000 -0.080 0.000 1.218 381 F CB -0.446 38.469 39.000 -0.142 0.000 0.984 381 F HN 0.084 nan 8.300 nan 0.000 0.472 382 A N 0.157 123.023 122.820 0.076 0.000 1.865 382 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 382 A C 2.094 179.602 177.584 -0.126 0.000 1.191 382 A CA 2.155 54.120 52.037 -0.121 0.000 0.623 382 A CB -1.276 17.719 19.000 -0.009 0.000 0.826 382 A HN 0.488 nan 8.150 nan 0.000 0.444 383 D N -0.954 119.497 120.400 0.085 0.000 2.149 383 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 383 D C 2.061 178.405 176.300 0.073 0.000 0.990 383 D CA 1.777 55.885 54.000 0.180 0.000 0.839 383 D CB -0.442 40.430 40.800 0.120 0.000 0.948 383 D HN 0.413 nan 8.370 nan 0.000 0.460 384 T N 1.189 115.719 114.554 -0.040 0.000 2.652 384 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 384 T C 1.945 176.609 174.700 -0.061 0.000 1.039 384 T CA 0.893 62.959 62.100 -0.057 0.000 1.153 384 T CB 0.085 68.880 68.868 -0.122 0.000 0.863 384 T HN 0.086 nan 8.240 nan 0.000 0.428 385 R N 0.722 121.071 120.500 -0.253 0.000 2.094 385 R HA -0.060 4.280 4.340 -0.000 0.000 0.239 385 R C 2.814 179.140 176.300 0.043 0.000 1.137 385 R CA 1.693 57.706 56.100 -0.144 0.000 0.943 385 R CB -1.451 28.593 30.300 -0.427 0.000 0.850 385 R HN 0.509 nan 8.270 nan 0.000 0.433 386 G N -0.213 108.582 108.800 -0.008 0.000 2.450 386 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 386 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 386 G C 1.381 176.390 174.900 0.181 0.000 1.130 386 G CA 0.694 45.876 45.100 0.138 0.000 0.760 386 G HN 0.367 nan 8.290 nan 0.000 0.557 387 Y N 1.457 121.780 120.300 0.038 0.000 2.286 387 Y HA 0.288 4.838 4.550 -0.000 0.000 0.293 387 Y C 2.765 178.632 175.900 -0.055 0.000 1.124 387 Y CA 0.901 59.002 58.100 0.002 0.000 1.178 387 Y CB -0.106 38.346 38.460 -0.014 0.000 1.010 387 Y HN 0.207 nan 8.280 nan 0.000 0.536 388 A N -1.800 120.993 122.820 -0.045 0.000 2.169 388 A HA 0.086 4.406 4.320 -0.000 0.000 0.212 388 A C 0.598 177.802 177.584 -0.633 0.000 1.153 388 A CA 0.859 52.702 52.037 -0.324 0.000 0.756 388 A CB -0.448 18.381 19.000 -0.286 0.000 0.813 388 A HN 0.552 nan 8.150 nan 0.000 0.471 389 Y N -0.331 119.908 120.300 -0.101 0.000 2.560 389 Y HA 0.364 4.914 4.550 -0.000 0.000 0.101 389 Y C -0.273 175.583 175.900 -0.073 0.000 0.908 389 Y CA -0.253 57.795 58.100 -0.085 0.000 1.810 389 Y CB 0.088 38.503 38.460 -0.075 0.000 1.135 389 Y HN 0.292 nan 8.280 nan 0.000 0.244 390 D N -1.253 119.243 120.400 0.160 0.000 2.477 390 D HA 0.372 5.012 4.640 -0.000 0.000 0.234 390 D C 0.078 176.448 176.300 0.117 0.000 1.048 390 D CA -0.828 53.223 54.000 0.085 0.000 0.959 390 D CB 1.216 42.051 40.800 0.058 0.000 1.408 390 D HN 0.058 nan 8.370 nan 0.000 0.496 391 R N -0.514 120.074 120.500 0.145 0.000 2.189 391 R HA 0.027 4.367 4.340 -0.000 0.000 0.223 391 R C 1.236 177.694 176.300 0.264 0.000 1.092 391 R CA 0.729 56.992 56.100 0.272 0.000 0.989 391 R CB -0.020 30.442 30.300 0.270 0.000 0.876 391 R HN 0.361 nan 8.270 nan 0.000 0.457 392 R N 0.033 120.616 120.500 0.138 0.000 2.310 392 R HA -0.037 4.303 4.340 -0.000 0.000 0.202 392 R C 0.932 177.269 176.300 0.061 0.000 0.933 392 R CA 0.467 56.627 56.100 0.099 0.000 1.054 392 R CB 0.091 30.350 30.300 -0.069 0.000 0.985 392 R HN 0.201 nan 8.270 nan 0.000 0.489 393 D N -0.055 120.358 120.400 0.021 0.000 2.289 393 D HA -0.055 4.585 4.640 -0.000 0.000 0.207 393 D C -0.017 176.231 176.300 -0.087 0.000 0.966 393 D CA 0.346 54.313 54.000 -0.055 0.000 0.868 393 D CB 0.474 41.211 40.800 -0.105 0.000 0.943 393 D HN -0.168 nan 8.370 nan 0.000 0.514 394 V N 1.549 121.390 119.914 -0.121 0.000 2.470 394 V HA 0.339 4.459 4.120 -0.000 0.000 0.276 394 V C 0.514 176.590 176.094 -0.031 0.000 1.040 394 V CA 0.227 62.400 62.300 -0.211 0.000 1.008 394 V CB 0.660 32.052 31.823 -0.718 0.000 0.990 394 V HN 0.350 nan 8.190 nan 0.000 0.477 395 T N 1.199 115.745 114.554 -0.013 0.000 2.896 395 T HA 0.574 4.924 4.350 -0.000 0.000 0.297 395 T C 1.100 175.810 174.700 0.016 0.000 1.108 395 T CA -0.030 62.093 62.100 0.040 0.000 1.004 395 T CB 1.822 70.711 68.868 0.035 0.000 1.159 395 T HN 0.585 nan 8.240 nan 0.000 0.499 396 G N 0.804 109.640 108.800 0.060 0.000 2.459 396 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 396 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 396 G C 1.510 176.242 174.900 -0.279 0.000 1.183 396 G CA 0.534 45.653 45.100 0.031 0.000 0.776 396 G HN 0.752 nan 8.290 nan 0.000 0.552 397 R N 0.510 120.849 120.500 -0.269 0.000 2.133 397 R HA -0.197 4.143 4.340 -0.000 0.000 0.245 397 R C 2.567 178.675 176.300 -0.319 0.000 1.137 397 R CA 2.442 58.292 56.100 -0.416 0.000 0.947 397 R CB -0.888 29.361 30.300 -0.085 0.000 0.865 397 R HN 0.600 nan 8.270 nan 0.000 0.437 398 Q N -0.008 119.692 119.800 -0.167 0.000 2.020 398 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 398 Q C 2.473 178.362 176.000 -0.185 0.000 0.982 398 Q CA 1.679 57.407 55.803 -0.124 0.000 0.838 398 Q CB -0.130 28.587 28.738 -0.035 0.000 0.899 398 Q HN 0.392 nan 8.270 nan 0.000 0.423 399 L N 0.238 121.365 121.223 -0.161 0.000 2.042 399 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 399 L C 2.580 179.315 176.870 -0.226 0.000 1.076 399 L CA 1.102 55.802 54.840 -0.233 0.000 0.749 399 L CB -0.601 41.418 42.059 -0.067 0.000 0.893 399 L HN 0.337 nan 8.230 nan 0.000 0.432 400 A N 0.113 122.836 122.820 -0.161 0.000 1.865 400 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 400 A C 2.104 179.621 177.584 -0.111 0.000 1.191 400 A CA 2.161 54.144 52.037 -0.090 0.000 0.623 400 A CB -0.821 17.969 19.000 -0.350 0.000 0.826 400 A HN 0.481 nan 8.150 nan 0.000 0.444 401 N N 0.331 118.911 118.700 -0.199 0.000 2.060 401 N HA -0.167 4.573 4.740 -0.000 0.000 0.195 401 N C 1.631 177.025 175.510 -0.194 0.000 1.028 401 N CA 2.057 55.007 53.050 -0.167 0.000 0.861 401 N CB -0.559 37.829 38.487 -0.165 0.000 1.029 401 N HN 0.217 nan 8.380 nan 0.000 0.428 402 V N 0.165 119.882 119.914 -0.328 0.000 2.295 402 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 402 V C 1.912 177.815 176.094 -0.317 0.000 1.049 402 V CA 1.484 63.505 62.300 -0.465 0.000 1.024 402 V CB -0.842 30.419 31.823 -0.938 0.000 0.648 402 V HN 0.254 nan 8.190 nan 0.000 0.447 403 Y N 0.793 120.979 120.300 -0.190 0.000 2.181 403 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 403 Y C 2.542 178.386 175.900 -0.093 0.000 1.146 403 Y CA 1.007 59.044 58.100 -0.104 0.000 1.164 403 Y CB -1.201 37.240 38.460 -0.032 0.000 0.982 403 Y HN 0.185 nan 8.280 nan 0.000 0.515 404 A N -0.047 122.805 122.820 0.054 0.000 1.865 404 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 404 A C 2.133 179.699 177.584 -0.031 0.000 1.191 404 A CA 2.059 54.092 52.037 -0.007 0.000 0.623 404 A CB -0.829 18.149 19.000 -0.037 0.000 0.826 404 A HN 0.547 nan 8.150 nan 0.000 0.444 405 Q N -1.182 118.582 119.800 -0.060 0.000 2.291 405 Q HA -0.099 4.241 4.340 -0.000 0.000 0.205 405 Q C 1.993 177.962 176.000 -0.052 0.000 0.970 405 Q CA 1.630 57.397 55.803 -0.061 0.000 0.876 405 Q CB -0.219 28.469 28.738 -0.084 0.000 0.935 405 Q HN 0.716 nan 8.270 nan 0.000 0.455 406 T N 0.842 115.365 114.554 -0.052 0.000 2.852 406 T HA 0.017 4.367 4.350 -0.000 0.000 0.256 406 T C 1.862 176.530 174.700 -0.054 0.000 1.038 406 T CA 0.437 62.504 62.100 -0.055 0.000 1.141 406 T CB -0.040 68.803 68.868 -0.042 0.000 0.869 406 T HN 0.151 nan 8.240 nan 0.000 0.439 407 L N 0.854 122.066 121.223 -0.019 0.000 2.083 407 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 407 L C 2.956 179.849 176.870 0.038 0.000 1.083 407 L CA 1.294 56.129 54.840 -0.008 0.000 0.752 407 L CB -0.946 41.127 42.059 0.024 0.000 0.899 407 L HN 0.371 nan 8.230 nan 0.000 0.433 408 G N -0.782 108.025 108.800 0.011 0.000 2.446 408 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 408 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 408 G C 1.560 176.512 174.900 0.085 0.000 1.168 408 G CA 1.364 46.485 45.100 0.036 0.000 0.771 408 G HN 0.260 nan 8.290 nan 0.000 0.551 409 T N 1.320 115.893 114.554 0.032 0.000 2.652 409 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 409 T C 2.398 177.119 174.700 0.036 0.000 1.039 409 T CA 1.172 63.287 62.100 0.025 0.000 1.153 409 T CB -0.220 68.641 68.868 -0.012 0.000 0.863 409 T HN 0.245 nan 8.240 nan 0.000 0.428 410 I N 0.246 120.817 120.570 0.002 0.000 2.151 410 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 410 I C 2.130 178.297 176.117 0.083 0.000 1.080 410 I CA 1.530 62.819 61.300 -0.017 0.000 1.339 410 I CB -0.426 37.468 38.000 -0.177 0.000 1.039 410 I HN 0.170 nan 8.210 nan 0.000 0.409 411 F N 1.165 121.123 119.950 0.013 0.000 2.250 411 F HA -0.248 4.279 4.527 -0.000 0.000 0.301 411 F C 2.394 178.221 175.800 0.046 0.000 1.077 411 F CA 1.807 59.844 58.000 0.062 0.000 1.348 411 F CB -0.206 38.846 39.000 0.088 0.000 1.040 411 F HN -0.053 nan 8.300 nan 0.000 0.509 412 T N -0.802 113.831 114.554 0.131 0.000 2.925 412 T HA -0.024 4.326 4.350 -0.000 0.000 0.245 412 T C 1.575 176.268 174.700 -0.011 0.000 1.025 412 T CA 1.286 63.421 62.100 0.058 0.000 1.149 412 T CB 0.014 68.943 68.868 0.101 0.000 0.866 412 T HN 0.272 nan 8.240 nan 0.000 0.437 413 E N 0.094 120.296 120.200 0.002 0.000 2.447 413 E HA 0.187 4.537 4.350 -0.000 0.000 0.204 413 E C 0.769 177.363 176.600 -0.009 0.000 0.977 413 E CA -0.038 56.359 56.400 -0.005 0.000 0.950 413 E CB 0.621 30.323 29.700 0.003 0.000 0.975 413 E HN 0.446 nan 8.360 nan 0.000 0.496 414 Q N -0.184 119.612 119.800 -0.007 0.000 2.237 414 Q HA 0.367 4.707 4.340 -0.000 0.000 0.219 414 Q C 0.936 176.932 176.000 -0.007 0.000 0.999 414 Q CA -0.076 55.732 55.803 0.008 0.000 0.959 414 Q CB 1.210 29.972 28.738 0.040 0.000 1.173 414 Q HN 0.090 nan 8.270 nan 0.000 0.527 415 A N 0.919 123.745 122.820 0.010 0.000 1.897 415 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 415 A C 0.685 178.261 177.584 -0.013 0.000 1.181 415 A CA 1.261 53.295 52.037 -0.005 0.000 0.620 415 A CB 0.203 19.205 19.000 0.004 0.000 0.821 415 A HN 0.482 nan 8.150 nan 0.000 0.443 416 K N 0.319 120.732 120.400 0.022 0.000 2.378 416 K HA 0.401 4.721 4.320 -0.000 0.000 0.252 416 K C -3.121 173.538 176.600 0.097 0.000 0.931 416 K CA -2.462 53.840 56.287 0.025 0.000 0.794 416 K CB 2.039 34.556 32.500 0.028 0.000 1.181 416 K HN 0.015 nan 8.250 nan 0.000 0.425 417 P HA -0.007 nan 4.420 nan 0.000 0.271 417 P C -0.863 176.647 177.300 0.351 0.000 1.218 417 P CA -0.142 63.086 63.100 0.213 0.000 0.780 417 P CB 0.319 32.137 31.700 0.196 0.000 0.901 418 Y N 0.876 121.276 120.300 0.167 0.000 2.465 418 Y HA 0.021 4.571 4.550 -0.000 0.000 0.331 418 Y C 1.351 177.343 175.900 0.153 0.000 1.102 418 Y CA 0.005 58.190 58.100 0.141 0.000 1.358 418 Y CB -0.079 38.468 38.460 0.145 0.000 1.213 418 Y HN 0.376 nan 8.280 nan 0.000 0.525 419 E N 3.608 123.907 120.200 0.165 0.000 1.979 419 E HA 0.340 4.690 4.350 -0.000 0.000 0.285 419 E C -0.635 176.061 176.600 0.160 0.000 1.188 419 E CA -0.341 56.129 56.400 0.115 0.000 1.214 419 E CB -0.047 29.679 29.700 0.042 0.000 1.210 419 E HN 0.385 nan 8.360 nan 0.000 0.477 420 V N -1.177 118.874 119.914 0.227 0.000 3.159 420 V HA 0.632 4.752 4.120 -0.000 0.000 0.308 420 V C -0.960 175.220 176.094 0.143 0.000 1.190 420 V CA -1.115 61.302 62.300 0.194 0.000 1.037 420 V CB 2.466 34.447 31.823 0.262 0.000 1.060 420 V HN 0.321 nan 8.190 nan 0.000 0.437 421 E N 1.244 121.458 120.200 0.023 0.000 2.287 421 E HA 0.656 5.006 4.350 -0.000 0.000 0.274 421 E C -2.077 174.425 176.600 -0.163 0.000 0.896 421 E CA -0.568 55.812 56.400 -0.032 0.000 0.788 421 E CB 1.850 31.545 29.700 -0.008 0.000 1.244 421 E HN 0.748 nan 8.360 nan 0.000 0.408 422 L N 2.956 124.069 121.223 -0.185 0.000 2.334 422 L HA 0.590 4.930 4.340 -0.000 0.000 0.272 422 L C -0.807 175.915 176.870 -0.246 0.000 1.020 422 L CA -0.842 53.794 54.840 -0.338 0.000 0.812 422 L CB 1.745 43.580 42.059 -0.374 0.000 1.264 422 L HN 0.720 nan 8.230 nan 0.000 0.439 423 C N 2.988 122.099 119.300 -0.314 0.000 2.397 423 C HA 0.783 5.243 4.460 -0.000 0.000 0.325 423 C C -0.739 174.250 174.990 -0.001 0.000 1.201 423 C CA -0.551 58.417 59.018 -0.083 0.000 1.377 423 C CB 0.666 28.413 27.740 0.012 0.000 2.038 423 C HN 0.501 nan 8.230 nan 0.000 0.457 424 V N 6.011 126.025 119.914 0.167 0.000 2.370 424 V HA 0.752 4.872 4.120 -0.000 0.000 0.283 424 V C 0.579 176.898 176.094 0.376 0.000 1.023 424 V CA -0.034 62.441 62.300 0.291 0.000 0.857 424 V CB 1.228 33.220 31.823 0.283 0.000 0.985 424 V HN 1.110 nan 8.190 nan 0.000 0.443 425 A N 4.333 127.399 122.820 0.410 0.000 2.331 425 A HA 0.804 5.124 4.320 -0.000 0.000 0.320 425 A C -0.461 177.314 177.584 0.318 0.000 1.138 425 A CA -0.587 51.663 52.037 0.355 0.000 0.790 425 A CB 1.257 20.471 19.000 0.356 0.000 1.206 425 A HN 0.826 nan 8.150 nan 0.000 0.470 426 E N 1.669 122.017 120.200 0.247 0.000 2.244 426 E HA 0.691 5.041 4.350 -0.000 0.000 0.266 426 E C -1.652 175.016 176.600 0.113 0.000 0.914 426 E CA -0.545 55.969 56.400 0.190 0.000 0.794 426 E CB 2.024 31.840 29.700 0.193 0.000 1.210 426 E HN 0.461 nan 8.360 nan 0.000 0.414 427 V N 1.711 121.670 119.914 0.074 0.000 3.102 427 V HA 0.700 4.820 4.120 -0.000 0.000 0.312 427 V C -0.590 175.498 176.094 -0.010 0.000 1.135 427 V CA -0.410 61.905 62.300 0.026 0.000 1.022 427 V CB 1.958 33.798 31.823 0.029 0.000 1.056 427 V HN 0.930 nan 8.190 nan 0.000 0.436 428 A N 1.667 124.483 122.820 -0.007 0.000 2.386 428 A HA 0.498 4.818 4.320 -0.000 0.000 0.248 428 A C -0.233 177.358 177.584 0.010 0.000 1.082 428 A CA 0.077 52.126 52.037 0.021 0.000 0.789 428 A CB -0.205 18.810 19.000 0.024 0.000 1.025 428 A HN 0.964 nan 8.150 nan 0.000 0.490 429 H N -0.437 118.678 119.070 0.076 0.000 2.757 429 H HA 0.157 4.713 4.556 -0.000 0.000 0.370 429 H C 0.877 176.275 175.328 0.116 0.000 1.172 429 H CA 1.234 57.348 56.048 0.111 0.000 1.426 429 H CB 0.141 29.968 29.762 0.109 0.000 1.438 429 H HN 0.758 nan 8.280 nan 0.000 0.612 430 Y N 1.662 122.056 120.300 0.156 0.000 2.002 430 Y HA -0.331 4.219 4.550 -0.000 0.000 0.268 430 Y C 2.380 178.323 175.900 0.072 0.000 1.177 430 Y CA 2.384 60.537 58.100 0.088 0.000 1.111 430 Y CB -0.848 37.660 38.460 0.080 0.000 0.952 430 Y HN 0.763 nan 8.280 nan 0.000 0.491 431 G N 0.513 109.384 108.800 0.118 0.000 2.514 431 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 431 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 431 G C 0.685 175.545 174.900 -0.066 0.000 1.198 431 G CA 1.007 46.096 45.100 -0.017 0.000 0.780 431 G HN 0.636 nan 8.290 nan 0.000 0.565 432 E N 0.244 120.451 120.200 0.013 0.000 2.405 432 E HA 0.379 4.729 4.350 -0.000 0.000 0.253 432 E C -0.533 176.059 176.600 -0.014 0.000 1.257 432 E CA -0.100 56.306 56.400 0.010 0.000 0.960 432 E CB 0.324 30.053 29.700 0.048 0.000 1.077 432 E HN 0.211 nan 8.360 nan 0.000 0.512 433 T N -1.815 112.734 114.554 -0.007 0.000 2.824 433 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 433 T C -0.546 174.154 174.700 -0.001 0.000 0.993 433 T CA -0.936 61.154 62.100 -0.017 0.000 0.967 433 T CB 1.633 70.487 68.868 -0.023 0.000 0.960 433 T HN 0.600 nan 8.240 nan 0.000 0.441 434 K N 1.710 122.107 120.400 -0.005 0.000 2.597 434 K HA 0.407 4.727 4.320 -0.000 0.000 0.282 434 K C -1.416 175.176 176.600 -0.013 0.000 0.975 434 K CA -0.886 55.402 56.287 0.003 0.000 0.867 434 K CB 2.289 34.806 32.500 0.028 0.000 1.465 434 K HN 0.652 nan 8.250 nan 0.000 0.417 435 R N 2.777 123.267 120.500 -0.017 0.000 2.202 435 R HA 0.304 4.644 4.340 -0.000 0.000 0.334 435 R C -2.266 174.011 176.300 -0.039 0.000 1.036 435 R CA -1.761 54.319 56.100 -0.033 0.000 0.878 435 R CB 0.745 31.019 30.300 -0.044 0.000 1.067 435 R HN 0.360 nan 8.270 nan 0.000 0.457 436 P HA -0.120 nan 4.420 nan 0.000 0.261 436 P C -1.107 176.155 177.300 -0.064 0.000 1.165 436 P CA 0.639 63.718 63.100 -0.036 0.000 0.759 436 P CB 0.470 32.142 31.700 -0.046 0.000 0.772 437 E N 2.166 122.344 120.200 -0.037 0.000 2.166 437 E HA 0.453 4.803 4.350 -0.000 0.000 0.275 437 E C -0.719 175.790 176.600 -0.152 0.000 0.941 437 E CA -0.712 55.608 56.400 -0.135 0.000 0.784 437 E CB 0.910 30.582 29.700 -0.047 0.000 1.115 437 E HN 0.262 nan 8.360 nan 0.000 0.399 438 L N 3.072 124.087 121.223 -0.347 0.000 2.346 438 L HA 0.463 4.803 4.340 -0.000 0.000 0.274 438 L C -1.211 175.400 176.870 -0.432 0.000 1.007 438 L CA -0.597 54.114 54.840 -0.216 0.000 0.818 438 L CB 0.843 42.808 42.059 -0.156 0.000 1.284 438 L HN 0.474 nan 8.230 nan 0.000 0.424 439 Y N 1.339 121.638 120.300 -0.002 0.000 2.406 439 Y HA 0.587 5.137 4.550 -0.000 0.000 0.340 439 Y C -0.220 175.662 175.900 -0.030 0.000 0.975 439 Y CA -0.795 57.296 58.100 -0.016 0.000 1.056 439 Y CB 1.943 40.411 38.460 0.013 0.000 1.210 439 Y HN 0.423 nan 8.280 nan 0.000 0.448 440 R N 3.988 124.533 120.500 0.076 0.000 2.310 440 R HA 0.637 4.977 4.340 -0.000 0.000 0.324 440 R C -1.863 174.436 176.300 -0.002 0.000 0.955 440 R CA -0.634 55.469 56.100 0.005 0.000 0.830 440 R CB 0.481 30.755 30.300 -0.044 0.000 1.154 440 R HN 0.723 nan 8.270 nan 0.000 0.458 441 I N 3.614 124.170 120.570 -0.023 0.000 2.377 441 I HA 0.275 4.445 4.170 -0.000 0.000 0.293 441 I C 0.645 176.712 176.117 -0.083 0.000 0.987 441 I CA -0.276 60.998 61.300 -0.043 0.000 1.185 441 I CB 2.008 40.003 38.000 -0.008 0.000 1.341 441 I HN 0.641 nan 8.210 nan 0.000 0.455 442 T N 1.172 115.640 114.554 -0.144 0.000 2.938 442 T HA 0.348 4.698 4.350 -0.000 0.000 0.285 442 T C 1.073 175.632 174.700 -0.235 0.000 1.028 442 T CA -0.497 61.478 62.100 -0.208 0.000 1.005 442 T CB 0.592 69.228 68.868 -0.387 0.000 1.157 442 T HN 0.583 nan 8.240 nan 0.000 0.550 443 Y N 0.405 120.686 120.300 -0.030 0.000 2.446 443 Y HA -0.076 4.474 4.550 -0.000 0.000 0.287 443 Y C 1.475 177.327 175.900 -0.081 0.000 1.159 443 Y CA 1.297 59.412 58.100 0.025 0.000 1.297 443 Y CB -1.034 37.488 38.460 0.102 0.000 0.974 443 Y HN 0.669 nan 8.280 nan 0.000 0.557 444 D N -1.362 118.691 120.400 -0.579 0.000 2.398 444 D HA 0.215 4.855 4.640 -0.000 0.000 0.210 444 D C 1.802 177.868 176.300 -0.390 0.000 1.094 444 D CA 0.444 53.980 54.000 -0.773 0.000 0.839 444 D CB 0.174 40.271 40.800 -1.172 0.000 0.963 444 D HN 0.458 nan 8.370 nan 0.000 0.506 445 G N 0.001 108.651 108.800 -0.250 0.000 2.194 445 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.236 445 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.236 445 G C 0.268 175.080 174.900 -0.148 0.000 0.987 445 G CA 0.105 45.119 45.100 -0.143 0.000 0.635 445 G HN 0.364 nan 8.290 nan 0.000 0.520 446 S N 0.446 116.016 115.700 -0.216 0.000 2.537 446 S HA 0.481 4.951 4.470 -0.000 0.000 0.286 446 S C 0.228 174.754 174.600 -0.122 0.000 1.299 446 S CA 0.468 58.565 58.200 -0.172 0.000 1.067 446 S CB 1.232 64.301 63.200 -0.219 0.000 0.864 446 S HN 0.892 nan 8.310 nan 0.000 0.494 447 I N 2.584 123.111 120.570 -0.071 0.000 2.418 447 I HA 0.703 4.873 4.170 -0.000 0.000 0.287 447 I C -0.398 175.717 176.117 -0.002 0.000 1.008 447 I CA -0.706 60.581 61.300 -0.021 0.000 1.104 447 I CB 1.000 39.003 38.000 0.005 0.000 1.264 447 I HN 0.650 nan 8.210 nan 0.000 0.438 448 A N 5.735 128.555 122.820 -0.000 0.000 2.337 448 A HA 0.613 4.933 4.320 -0.000 0.000 0.331 448 A C -1.110 176.466 177.584 -0.014 0.000 1.137 448 A CA -0.550 51.472 52.037 -0.025 0.000 0.807 448 A CB 1.015 19.974 19.000 -0.067 0.000 1.250 448 A HN 0.753 nan 8.150 nan 0.000 0.468 449 D N 2.127 122.473 120.400 -0.089 0.000 2.408 449 D HA 0.208 4.848 4.640 -0.000 0.000 0.261 449 D C -0.623 175.510 176.300 -0.279 0.000 1.190 449 D CA -0.229 53.616 54.000 -0.259 0.000 0.910 449 D CB 0.464 41.023 40.800 -0.402 0.000 1.097 449 D HN 0.534 nan 8.370 nan 0.000 0.522 450 E N 1.998 122.028 120.200 -0.284 0.000 2.374 450 E HA 0.192 4.542 4.350 -0.000 0.000 0.260 450 E C -1.703 174.693 176.600 -0.339 0.000 1.101 450 E CA -1.570 54.647 56.400 -0.304 0.000 0.907 450 E CB 1.244 30.733 29.700 -0.351 0.000 1.014 450 E HN 0.301 nan 8.360 nan 0.000 0.427 451 P HA 0.139 nan 4.420 nan 0.000 0.251 451 P C 0.278 177.273 177.300 -0.510 0.000 1.198 451 P CA 0.736 63.567 63.100 -0.448 0.000 0.847 451 P CB 0.520 31.902 31.700 -0.529 0.000 1.082 452 H N -1.309 117.633 119.070 -0.213 0.000 2.373 452 H HA 0.347 4.903 4.556 -0.000 0.000 0.290 452 H C 0.374 175.586 175.328 -0.194 0.000 0.989 452 H CA 0.246 56.203 56.048 -0.152 0.000 1.250 452 H CB 0.283 29.974 29.762 -0.119 0.000 1.477 452 H HN 0.049 nan 8.280 nan 0.000 0.551 453 F N -1.486 118.328 119.950 -0.226 0.000 2.685 453 F HA 0.701 5.228 4.527 -0.000 0.000 0.315 453 F C -1.717 173.989 175.800 -0.157 0.000 1.126 453 F CA -1.417 56.441 58.000 -0.236 0.000 0.950 453 F CB 1.371 40.168 39.000 -0.340 0.000 1.360 453 F HN -0.294 nan 8.300 nan 0.000 0.469 454 V N 1.789 121.735 119.914 0.053 0.000 2.808 454 V HA 0.679 4.799 4.120 -0.000 0.000 0.308 454 V C -1.207 174.938 176.094 0.085 0.000 1.099 454 V CA -0.757 61.541 62.300 -0.004 0.000 0.920 454 V CB 2.033 33.831 31.823 -0.042 0.000 1.014 454 V HN 0.811 nan 8.190 nan 0.000 0.425 455 V N 5.536 125.495 119.914 0.074 0.000 2.588 455 V HA 0.662 4.782 4.120 -0.000 0.000 0.304 455 V C -0.358 175.750 176.094 0.022 0.000 1.042 455 V CA -0.417 61.921 62.300 0.064 0.000 0.877 455 V CB 1.839 33.718 31.823 0.093 0.000 0.996 455 V HN 0.883 nan 8.190 nan 0.000 0.425 456 M N 2.648 122.252 119.600 0.005 0.000 2.501 456 M HA 0.794 5.274 4.480 -0.000 0.000 0.293 456 M C 0.267 176.560 176.300 -0.011 0.000 1.192 456 M CA -0.231 55.061 55.300 -0.013 0.000 0.886 456 M CB 2.441 35.010 32.600 -0.052 0.000 1.710 456 M HN 0.993 nan 8.290 nan 0.000 0.457 457 G N 0.888 109.688 108.800 -0.000 0.000 2.785 457 G HA2 0.288 4.248 3.960 -0.000 0.000 0.685 457 G HA3 0.288 4.248 3.960 -0.000 0.000 0.685 457 G C 0.153 175.061 174.900 0.013 0.000 1.480 457 G CA -0.110 44.994 45.100 0.006 0.000 0.915 457 G HN 1.657 nan 8.290 nan 0.000 0.576 458 G N -0.587 108.224 108.800 0.018 0.000 2.574 458 G HA2 0.261 4.221 3.960 -0.000 0.000 0.282 458 G HA3 0.261 4.221 3.960 -0.000 0.000 0.282 458 G C 0.792 175.703 174.900 0.019 0.000 1.257 458 G CA 1.468 46.578 45.100 0.018 0.000 0.956 458 G HN 2.883 nan 8.290 nan 0.000 0.560 459 T N -2.280 112.284 114.554 0.016 0.000 2.747 459 T HA 0.555 4.905 4.350 -0.000 0.000 0.301 459 T C 1.536 176.247 174.700 0.017 0.000 0.952 459 T CA 0.848 62.958 62.100 0.017 0.000 0.983 459 T CB 1.046 69.922 68.868 0.013 0.000 0.930 459 T HN 1.672 nan 8.240 nan 0.000 0.494 460 T N 0.974 115.542 114.554 0.022 0.000 2.937 460 T HA -0.022 4.328 4.350 -0.000 0.000 0.260 460 T C 1.498 176.215 174.700 0.029 0.000 1.051 460 T CA 0.487 62.603 62.100 0.027 0.000 1.141 460 T CB -0.328 68.559 68.868 0.032 0.000 0.879 460 T HN 0.506 nan 8.240 nan 0.000 0.459 461 E N 2.562 122.778 120.200 0.027 0.000 2.049 461 E HA -0.041 4.309 4.350 -0.000 0.000 0.198 461 E C -0.404 176.207 176.600 0.019 0.000 1.007 461 E CA 1.741 58.157 56.400 0.026 0.000 0.809 461 E CB -1.526 28.187 29.700 0.022 0.000 0.749 461 E HN 0.465 nan 8.360 nan 0.000 0.450 462 P HA -0.136 nan 4.420 nan 0.000 0.218 462 P C 1.000 178.296 177.300 -0.008 0.000 1.148 462 P CA 1.252 64.352 63.100 0.001 0.000 0.822 462 P CB 0.030 31.730 31.700 0.001 0.000 0.784 463 I N -1.504 119.063 120.570 -0.005 0.000 2.494 463 I HA -0.042 4.128 4.170 -0.000 0.000 0.250 463 I C 2.328 178.424 176.117 -0.035 0.000 1.112 463 I CA 0.876 62.162 61.300 -0.023 0.000 1.438 463 I CB -0.914 37.079 38.000 -0.011 0.000 1.111 463 I HN -0.140 nan 8.210 nan 0.000 0.431 464 A N 1.688 124.523 122.820 0.024 0.000 1.908 464 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 464 A C 2.037 179.645 177.584 0.040 0.000 1.181 464 A CA 2.051 54.147 52.037 0.098 0.000 0.627 464 A CB -0.677 18.414 19.000 0.152 0.000 0.818 464 A HN 0.401 nan 8.150 nan 0.000 0.445 465 N N 0.601 119.312 118.700 0.018 0.000 2.106 465 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 465 N C 1.903 177.390 175.510 -0.039 0.000 1.029 465 N CA 1.667 54.720 53.050 0.004 0.000 0.848 465 N CB -0.803 37.689 38.487 0.007 0.000 1.007 465 N HN 0.442 nan 8.380 nan 0.000 0.423 466 A N 1.330 124.117 122.820 -0.056 0.000 1.927 466 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 466 A C 2.332 179.837 177.584 -0.132 0.000 1.185 466 A CA 1.247 53.238 52.037 -0.077 0.000 0.639 466 A CB -0.835 18.123 19.000 -0.070 0.000 0.820 466 A HN 0.243 nan 8.150 nan 0.000 0.451 467 L N -1.435 119.641 121.223 -0.245 0.000 2.068 467 L HA -0.148 4.192 4.340 -0.000 0.000 0.204 467 L C 2.548 179.208 176.870 -0.351 0.000 1.076 467 L CA 1.554 56.126 54.840 -0.447 0.000 0.753 467 L CB -0.521 40.922 42.059 -1.027 0.000 0.910 467 L HN 0.340 nan 8.230 nan 0.000 0.439 468 K N 0.313 120.575 120.400 -0.231 0.000 2.097 468 K HA -0.289 4.031 4.320 -0.000 0.000 0.214 468 K C 1.959 178.570 176.600 0.018 0.000 1.052 468 K CA 2.492 58.789 56.287 0.017 0.000 0.932 468 K CB -0.163 32.393 32.500 0.094 0.000 0.716 468 K HN 0.552 nan 8.250 nan 0.000 0.455 469 E N -0.273 119.916 120.200 -0.018 0.000 2.140 469 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 469 E C 1.510 178.098 176.600 -0.020 0.000 0.973 469 E CA 1.210 57.603 56.400 -0.011 0.000 0.829 469 E CB 0.034 29.725 29.700 -0.015 0.000 0.781 469 E HN 0.197 nan 8.360 nan 0.000 0.466 470 S N -0.388 115.290 115.700 -0.037 0.000 2.605 470 S HA -0.000 4.470 4.470 -0.000 0.000 0.217 470 S C 0.017 174.608 174.600 -0.015 0.000 0.958 470 S CA -0.712 57.465 58.200 -0.037 0.000 0.919 470 S CB -0.464 62.706 63.200 -0.050 0.000 0.780 470 S HN 0.375 nan 8.310 nan 0.000 0.507 471 Y N 2.730 122.943 120.300 -0.146 0.000 2.425 471 Y HA 0.599 5.149 4.550 -0.000 0.000 0.347 471 Y C -0.138 175.706 175.900 -0.093 0.000 0.976 471 Y CA -1.542 56.472 58.100 -0.144 0.000 1.190 471 Y CB 0.278 38.620 38.460 -0.196 0.000 1.136 471 Y HN 0.282 nan 8.280 nan 0.000 0.517 472 A N 6.611 129.056 122.820 -0.626 0.000 2.287 472 A HA 0.437 4.757 4.320 -0.000 0.000 0.317 472 A C -0.482 176.624 177.584 -0.795 0.000 1.220 472 A CA -0.867 50.830 52.037 -0.567 0.000 0.835 472 A CB 0.142 18.980 19.000 -0.269 0.000 1.180 472 A HN 0.847 nan 8.150 nan 0.000 0.500 473 E N 2.593 122.378 120.200 -0.692 0.000 2.383 473 E HA 0.197 4.547 4.350 -0.000 0.000 0.264 473 E C -0.290 176.226 176.600 -0.140 0.000 1.050 473 E CA -0.438 55.738 56.400 -0.374 0.000 0.896 473 E CB 0.208 29.852 29.700 -0.094 0.000 0.982 473 E HN 0.520 nan 8.360 nan 0.000 0.424 474 N N -0.479 118.211 118.700 -0.017 0.000 2.741 474 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 474 N C -0.873 174.648 175.510 0.019 0.000 1.115 474 N CA 1.088 54.146 53.050 0.012 0.000 0.724 474 N CB -1.629 36.854 38.487 -0.007 0.000 1.090 474 N HN 0.716 nan 8.380 nan 0.000 0.558 475 A N 0.041 122.872 122.820 0.018 0.000 2.366 475 A HA 0.542 4.862 4.320 -0.000 0.000 0.249 475 A C 0.993 178.637 177.584 0.100 0.000 1.084 475 A CA 0.297 52.341 52.037 0.013 0.000 0.794 475 A CB 0.350 19.325 19.000 -0.042 0.000 1.034 475 A HN 0.557 nan 8.150 nan 0.000 0.491 476 S N 0.870 116.598 115.700 0.047 0.000 2.584 476 S HA 0.172 4.642 4.470 -0.000 0.000 0.270 476 S C 1.042 175.630 174.600 -0.020 0.000 1.346 476 S CA 0.105 58.340 58.200 0.060 0.000 1.018 476 S CB 0.433 63.642 63.200 0.015 0.000 0.899 476 S HN 1.366 nan 8.310 nan 0.000 0.542 477 L N 1.700 122.874 121.223 -0.081 0.000 2.046 477 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 477 L C 2.651 179.369 176.870 -0.253 0.000 1.077 477 L CA 2.675 57.264 54.840 -0.418 0.000 0.747 477 L CB -1.598 40.257 42.059 -0.340 0.000 0.896 477 L HN 1.050 nan 8.230 nan 0.000 0.432 478 T N -1.331 113.147 114.554 -0.127 0.000 2.746 478 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 478 T C 1.640 176.289 174.700 -0.085 0.000 1.039 478 T CA 1.779 63.824 62.100 -0.091 0.000 1.142 478 T CB -0.380 68.456 68.868 -0.053 0.000 0.866 478 T HN 0.489 nan 8.240 nan 0.000 0.444 479 D N 0.972 121.329 120.400 -0.072 0.000 2.117 479 D HA 0.022 4.662 4.640 -0.000 0.000 0.197 479 D C 2.393 178.653 176.300 -0.067 0.000 0.987 479 D CA 1.349 55.314 54.000 -0.060 0.000 0.829 479 D CB -0.673 40.098 40.800 -0.048 0.000 0.961 479 D HN 0.551 nan 8.370 nan 0.000 0.460 480 A N 0.742 123.508 122.820 -0.090 0.000 1.902 480 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 480 A C 2.177 179.707 177.584 -0.089 0.000 1.181 480 A CA 1.067 53.058 52.037 -0.077 0.000 0.623 480 A CB -0.716 18.210 19.000 -0.122 0.000 0.818 480 A HN 0.264 nan 8.150 nan 0.000 0.443 481 L N -0.142 121.007 121.223 -0.123 0.000 2.046 481 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 481 L C 2.416 179.249 176.870 -0.062 0.000 1.077 481 L CA 1.992 56.776 54.840 -0.095 0.000 0.747 481 L CB -0.487 41.512 42.059 -0.099 0.000 0.896 481 L HN 0.339 nan 8.230 nan 0.000 0.432 482 R N -0.382 120.083 120.500 -0.058 0.000 2.081 482 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 482 R C 2.282 178.557 176.300 -0.043 0.000 1.131 482 R CA 1.910 57.983 56.100 -0.044 0.000 0.960 482 R CB -0.543 29.733 30.300 -0.041 0.000 0.856 482 R HN 0.436 nan 8.270 nan 0.000 0.436 483 I N 0.615 121.158 120.570 -0.044 0.000 2.226 483 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 483 I C 2.628 178.712 176.117 -0.055 0.000 1.100 483 I CA 1.244 62.518 61.300 -0.044 0.000 1.374 483 I CB -0.486 37.499 38.000 -0.025 0.000 1.057 483 I HN 0.184 nan 8.210 nan 0.000 0.413 484 A N 0.671 123.460 122.820 -0.051 0.000 1.902 484 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 484 A C 2.426 179.985 177.584 -0.041 0.000 1.181 484 A CA 1.727 53.733 52.037 -0.052 0.000 0.623 484 A CB -0.924 18.051 19.000 -0.041 0.000 0.818 484 A HN 0.250 nan 8.150 nan 0.000 0.443 485 V N -0.102 119.791 119.914 -0.035 0.000 2.407 485 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 485 V C 3.011 179.088 176.094 -0.029 0.000 1.055 485 V CA 1.865 64.149 62.300 -0.026 0.000 1.049 485 V CB -1.341 30.467 31.823 -0.024 0.000 0.662 485 V HN 0.606 nan 8.190 nan 0.000 0.455 486 A N 0.178 122.977 122.820 -0.036 0.000 1.902 486 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 486 A C 2.439 179.999 177.584 -0.041 0.000 1.181 486 A CA 2.025 54.041 52.037 -0.036 0.000 0.623 486 A CB -0.773 18.203 19.000 -0.040 0.000 0.818 486 A HN 0.566 nan 8.150 nan 0.000 0.443 487 A N -0.228 122.559 122.820 -0.055 0.000 1.933 487 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 487 A C 2.133 179.694 177.584 -0.039 0.000 1.175 487 A CA 1.438 53.437 52.037 -0.063 0.000 0.628 487 A CB -0.581 18.360 19.000 -0.098 0.000 0.814 487 A HN 0.473 nan 8.150 nan 0.000 0.444 488 L N -0.866 120.338 121.223 -0.030 0.000 2.131 488 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 488 L C 2.821 179.684 176.870 -0.013 0.000 1.092 488 L CA 1.196 56.026 54.840 -0.016 0.000 0.759 488 L CB -0.558 41.494 42.059 -0.011 0.000 0.903 488 L HN 0.422 nan 8.230 nan 0.000 0.435 489 R N 0.481 120.972 120.500 -0.016 0.000 2.091 489 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 489 R C 1.396 177.690 176.300 -0.010 0.000 1.136 489 R CA 0.835 56.927 56.100 -0.012 0.000 0.959 489 R CB -0.633 29.658 30.300 -0.014 0.000 0.856 489 R HN 0.306 nan 8.270 nan 0.000 0.437 506 A N 0.354 123.178 122.820 0.007 0.000 2.470 506 A HA 0.638 4.958 4.320 -0.000 0.000 0.251 506 A C 1.418 179.009 177.584 0.012 0.000 1.245 506 A CA 0.910 52.953 52.037 0.010 0.000 0.932 506 A CB 0.127 19.132 19.000 0.008 0.000 1.037 506 A HN 0.613 nan 8.150 nan 0.000 0.522 507 S N 0.119 115.826 115.700 0.012 0.000 2.582 507 S HA 0.429 4.899 4.470 -0.000 0.000 0.234 507 S C -0.020 174.591 174.600 0.019 0.000 0.961 507 S CA -0.080 58.129 58.200 0.014 0.000 0.953 507 S CB -0.274 62.932 63.200 0.010 0.000 0.800 507 S HN 0.440 nan 8.310 nan 0.000 0.471 508 L N 1.540 122.776 121.223 0.022 0.000 2.362 508 L HA 0.530 4.870 4.340 -0.000 0.000 0.271 508 L C -0.251 176.642 176.870 0.039 0.000 1.002 508 L CA -0.432 54.425 54.840 0.028 0.000 0.818 508 L CB 2.279 44.350 42.059 0.020 0.000 1.298 508 L HN 0.104 nan 8.230 nan 0.000 0.420 509 E N 2.268 122.500 120.200 0.053 0.000 2.145 509 E HA 0.564 4.914 4.350 -0.000 0.000 0.270 509 E C -1.670 174.976 176.600 0.077 0.000 0.906 509 E CA -0.513 55.930 56.400 0.071 0.000 0.761 509 E CB 1.953 31.708 29.700 0.092 0.000 1.116 509 E HN 0.276 nan 8.360 nan 0.000 0.408 510 V N 2.407 122.361 119.914 0.066 0.000 2.789 510 V HA 0.899 5.019 4.120 -0.000 0.000 0.311 510 V C -0.593 175.528 176.094 0.045 0.000 1.073 510 V CA -0.558 61.779 62.300 0.062 0.000 0.921 510 V CB 1.671 33.510 31.823 0.027 0.000 1.009 510 V HN 0.825 nan 8.190 nan 0.000 0.426 511 A N 2.959 125.814 122.820 0.057 0.000 2.601 511 A HA 0.973 5.293 4.320 -0.000 0.000 0.291 511 A C -1.207 176.395 177.584 0.030 0.000 1.075 511 A CA -0.237 51.760 52.037 -0.068 0.000 0.671 511 A CB 2.099 20.969 19.000 -0.218 0.000 1.277 511 A HN 1.852 nan 8.150 nan 0.000 0.417 512 V N -1.709 118.152 119.914 -0.089 0.000 3.114 512 V HA 0.877 4.997 4.120 -0.000 0.000 0.308 512 V C -1.534 174.599 176.094 0.065 0.000 1.168 512 V CA -0.941 61.404 62.300 0.076 0.000 1.015 512 V CB 1.745 33.629 31.823 0.101 0.000 1.050 512 V HN 1.003 nan 8.190 nan 0.000 0.433 513 L N 2.654 123.995 121.223 0.197 0.000 2.280 513 L HA 0.699 5.039 4.340 -0.000 0.000 0.287 513 L C -0.644 176.303 176.870 0.129 0.000 1.023 513 L CA 0.279 55.239 54.840 0.201 0.000 0.819 513 L CB 0.680 42.897 42.059 0.263 0.000 1.212 513 L HN 0.971 nan 8.230 nan 0.000 0.420 514 D N 2.746 123.210 120.400 0.106 0.000 2.303 514 D HA 0.484 5.124 4.640 -0.000 0.000 0.236 514 D C 0.799 177.134 176.300 0.060 0.000 1.068 514 D CA 0.019 54.065 54.000 0.077 0.000 0.830 514 D CB 2.036 42.893 40.800 0.096 0.000 1.109 514 D HN 0.596 nan 8.370 nan 0.000 0.496 515 A N 4.144 126.965 122.820 0.002 0.000 1.933 515 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 515 A C 1.935 179.555 177.584 0.060 0.000 1.175 515 A CA 1.203 53.240 52.037 0.001 0.000 0.628 515 A CB -0.466 18.491 19.000 -0.073 0.000 0.814 515 A HN 0.628 nan 8.150 nan 0.000 0.444 516 N N -0.013 118.729 118.700 0.070 0.000 2.166 516 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 516 N C 0.550 176.256 175.510 0.327 0.000 1.019 516 N CA 0.483 53.626 53.050 0.155 0.000 0.856 516 N CB -0.283 38.271 38.487 0.111 0.000 0.993 516 N HN 0.273 nan 8.380 nan 0.000 0.426 517 R N 0.792 121.420 120.500 0.212 0.000 2.585 517 R HA -0.009 4.331 4.340 -0.000 0.000 0.275 517 R C -1.592 174.818 176.300 0.182 0.000 1.018 517 R CA -0.912 55.283 56.100 0.159 0.000 1.072 517 R CB -0.301 30.065 30.300 0.110 0.000 0.953 517 R HN 0.227 nan 8.270 nan 0.000 0.419 518 P HA -0.089 nan 4.420 nan 0.000 0.216 518 P C 0.914 178.185 177.300 -0.048 0.000 1.153 518 P CA 1.409 64.321 63.100 -0.313 0.000 0.848 518 P CB 0.326 31.793 31.700 -0.388 0.000 0.787 519 R N -2.026 118.473 120.500 -0.001 0.000 3.255 519 R HA 0.223 4.563 4.340 -0.000 0.000 0.151 519 R C 0.222 176.551 176.300 0.049 0.000 1.600 519 R CA -0.247 55.875 56.100 0.037 0.000 1.255 519 R CB 0.411 30.715 30.300 0.006 0.000 1.317 519 R HN -0.159 nan 8.270 nan 0.000 0.467 520 R N 0.943 121.465 120.500 0.036 0.000 2.449 520 R HA 0.155 4.495 4.340 -0.000 0.000 0.296 520 R C 0.149 176.511 176.300 0.104 0.000 1.047 520 R CA 0.484 56.620 56.100 0.061 0.000 1.018 520 R CB 1.377 31.711 30.300 0.057 0.000 0.962 520 R HN 0.461 nan 8.270 nan 0.000 0.428 521 A N 4.309 127.213 122.820 0.141 0.000 2.115 521 A HA 0.043 4.363 4.320 -0.000 0.000 0.211 521 A C 0.496 178.199 177.584 0.199 0.000 1.169 521 A CA -0.173 51.956 52.037 0.154 0.000 0.787 521 A CB 0.184 19.269 19.000 0.142 0.000 0.858 521 A HN 0.633 nan 8.150 nan 0.000 0.474 522 F N 1.525 121.537 119.950 0.103 0.000 2.529 522 F HA 0.420 4.947 4.527 -0.000 0.000 0.365 522 F C 0.753 176.615 175.800 0.102 0.000 1.102 522 F CA 0.394 58.465 58.000 0.120 0.000 1.271 522 F CB 0.363 39.423 39.000 0.099 0.000 1.120 522 F HN 0.114 nan 8.300 nan 0.000 0.579 523 R N 6.362 126.622 120.500 -0.399 0.000 2.508 523 R HA 0.289 4.629 4.340 -0.000 0.000 0.283 523 R C -1.245 174.844 176.300 -0.351 0.000 1.120 523 R CA -0.791 55.186 56.100 -0.205 0.000 0.958 523 R CB 1.296 31.561 30.300 -0.059 0.000 1.215 523 R HN 0.766 nan 8.270 nan 0.000 0.427 524 R N 4.431 124.826 120.500 -0.175 0.000 2.357 524 R HA 0.392 4.732 4.340 -0.000 0.000 0.296 524 R C 0.011 176.288 176.300 -0.037 0.000 1.052 524 R CA -0.345 55.696 56.100 -0.099 0.000 0.988 524 R CB 0.987 31.322 30.300 0.058 0.000 1.025 524 R HN 0.408 nan 8.270 nan 0.000 0.469 525 I N 2.448 123.001 120.570 -0.029 0.000 2.321 525 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 525 I C -0.150 175.972 176.117 0.007 0.000 0.998 525 I CA -0.024 61.270 61.300 -0.011 0.000 1.227 525 I CB 1.750 39.738 38.000 -0.020 0.000 1.368 525 I HN 0.598 nan 8.210 nan 0.000 0.466 526 T N 3.028 117.589 114.554 0.012 0.000 2.843 526 T HA 0.628 4.978 4.350 -0.000 0.000 0.302 526 T C 0.420 175.129 174.700 0.014 0.000 1.232 526 T CA 0.085 62.196 62.100 0.018 0.000 1.009 526 T CB 1.783 70.668 68.868 0.028 0.000 1.254 526 T HN 0.963 nan 8.240 nan 0.000 0.504 527 G N 1.821 110.629 108.800 0.014 0.000 2.634 527 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.318 527 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.318 527 G C 1.360 176.264 174.900 0.007 0.000 1.207 527 G CA 0.939 46.045 45.100 0.011 0.000 0.987 527 G HN 0.876 nan 8.290 nan 0.000 0.547 528 S N 0.932 116.636 115.700 0.007 0.000 2.382 528 S HA 0.051 4.521 4.470 -0.000 0.000 0.228 528 S C 2.811 177.413 174.600 0.003 0.000 1.027 528 S CA 2.309 60.512 58.200 0.005 0.000 0.991 528 S CB -0.661 62.543 63.200 0.006 0.000 0.823 528 S HN 1.546 nan 8.310 nan 0.000 0.469 529 A N 1.369 124.191 122.820 0.003 0.000 1.902 529 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 529 A C 2.135 179.716 177.584 -0.005 0.000 1.181 529 A CA 1.134 53.171 52.037 -0.000 0.000 0.623 529 A CB -0.734 18.266 19.000 0.001 0.000 0.818 529 A HN 0.446 nan 8.150 nan 0.000 0.443 530 L N -0.819 120.402 121.223 -0.003 0.000 2.046 530 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 530 L C 2.970 179.836 176.870 -0.007 0.000 1.077 530 L CA 1.532 56.368 54.840 -0.006 0.000 0.747 530 L CB -0.413 41.646 42.059 -0.000 0.000 0.896 530 L HN 0.520 nan 8.230 nan 0.000 0.432 531 Q N -0.826 118.972 119.800 -0.004 0.000 2.084 531 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 531 Q C 2.331 178.327 176.000 -0.007 0.000 0.978 531 Q CA 1.574 57.374 55.803 -0.004 0.000 0.844 531 Q CB -0.180 28.557 28.738 -0.002 0.000 0.898 531 Q HN 0.583 nan 8.270 nan 0.000 0.426 532 A N 0.684 123.500 122.820 -0.007 0.000 1.933 532 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 532 A C 1.998 179.574 177.584 -0.013 0.000 1.175 532 A CA 0.991 53.023 52.037 -0.008 0.000 0.628 532 A CB -0.494 18.503 19.000 -0.005 0.000 0.814 532 A HN 0.271 nan 8.150 nan 0.000 0.444 533 L N -0.779 120.434 121.223 -0.017 0.000 2.083 533 L HA 0.073 4.413 4.340 -0.000 0.000 0.209 533 L C 1.095 177.950 176.870 -0.026 0.000 1.083 533 L CA 1.354 56.178 54.840 -0.027 0.000 0.752 533 L CB -0.473 41.566 42.059 -0.034 0.000 0.899 533 L HN 0.349 nan 8.230 nan 0.000 0.433 534 L N 0.000 121.211 121.223 -0.020 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 -0.016 0.000 0.961 534 L HN 0.000 nan 8.230 nan 0.000 0.502