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_d 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 0.000 176.626 176.600 0.044 0.000 1.382 310 E CA 0.000 56.425 56.400 0.042 0.000 0.976 310 E CB 0.000 29.717 29.700 0.029 0.000 0.812 311 Q N 0.322 120.141 119.800 0.032 0.000 2.124 311 Q HA 0.041 4.381 4.340 0.000 0.000 0.202 311 Q C 1.915 177.931 176.000 0.027 0.000 0.977 311 Q CA 2.482 58.303 55.803 0.029 0.000 0.850 311 Q CB -0.368 28.382 28.738 0.020 0.000 0.901 311 Q HN 0.529 nan 8.270 nan 0.000 0.429 312 A N 0.029 122.860 122.820 0.018 0.000 1.933 312 A HA -0.210 4.110 4.320 0.000 0.000 0.218 312 A C 1.995 179.583 177.584 0.007 0.000 1.175 312 A CA 1.568 53.607 52.037 0.004 0.000 0.628 312 A CB -0.532 18.464 19.000 -0.006 0.000 0.814 312 A HN 0.528 nan 8.150 nan 0.000 0.444 313 M N -0.422 119.199 119.600 0.036 0.000 2.117 313 M HA -0.121 4.359 4.480 0.000 0.000 0.262 313 M C 2.103 178.486 176.300 0.138 0.000 1.065 313 M CA 1.640 56.991 55.300 0.086 0.000 1.114 313 M CB -0.202 32.480 32.600 0.136 0.000 1.361 313 M HN 0.369 nan 8.290 nan 0.000 0.408 314 R N -0.215 120.347 120.500 0.103 0.000 2.081 314 R HA -0.138 4.202 4.340 0.000 0.000 0.235 314 R C 2.102 178.448 176.300 0.076 0.000 1.131 314 R CA 1.930 58.091 56.100 0.102 0.000 0.960 314 R CB -0.437 29.904 30.300 0.068 0.000 0.856 314 R HN 0.558 nan 8.270 nan 0.000 0.436 315 E N 0.101 120.326 120.200 0.042 0.000 2.077 315 E HA -0.184 4.166 4.350 0.000 0.000 0.193 315 E C 2.118 178.720 176.600 0.003 0.000 0.989 315 E CA 1.005 57.414 56.400 0.015 0.000 0.800 315 E CB -0.023 29.676 29.700 -0.001 0.000 0.746 315 E HN 0.263 nan 8.360 nan 0.000 0.452 316 R N 0.397 120.891 120.500 -0.011 0.000 2.081 316 R HA -0.111 4.229 4.340 0.000 0.000 0.235 316 R C 2.646 178.967 176.300 0.036 0.000 1.131 316 R CA 1.359 57.420 56.100 -0.066 0.000 0.960 316 R CB -0.352 29.787 30.300 -0.267 0.000 0.856 316 R HN 0.047 nan 8.270 nan 0.000 0.436 317 S N 0.583 116.391 115.700 0.181 0.000 2.368 317 S HA -0.150 4.320 4.470 0.000 0.000 0.225 317 S C 1.797 176.369 174.600 -0.047 0.000 1.030 317 S CA 1.141 59.451 58.200 0.183 0.000 0.999 317 S CB -0.034 63.355 63.200 0.315 0.000 0.844 317 S HN 0.214 nan 8.310 nan 0.000 0.459 318 E N 0.930 121.131 120.200 0.002 0.000 2.077 318 E HA -0.103 4.247 4.350 0.000 0.000 0.193 318 E C 2.095 178.659 176.600 -0.059 0.000 0.989 318 E CA 0.984 57.371 56.400 -0.021 0.000 0.800 318 E CB -0.683 29.019 29.700 0.003 0.000 0.746 318 E HN 0.528 nan 8.360 nan 0.000 0.452 319 L N 0.879 122.069 121.223 -0.056 0.000 2.043 319 L HA -0.169 4.171 4.340 0.000 0.000 0.212 319 L C 2.110 178.921 176.870 -0.099 0.000 1.075 319 L CA 2.372 57.176 54.840 -0.060 0.000 0.752 319 L CB -0.805 41.225 42.059 -0.049 0.000 0.891 319 L HN 0.036 nan 8.230 nan 0.000 0.432 320 A N -0.520 122.187 122.820 -0.190 0.000 1.840 320 A HA -0.172 4.148 4.320 0.000 0.000 0.214 320 A C 2.552 179.919 177.584 -0.362 0.000 1.198 320 A CA 1.464 53.294 52.037 -0.344 0.000 0.608 320 A CB -0.738 17.828 19.000 -0.723 0.000 0.839 320 A HN 0.459 nan 8.150 nan 0.000 0.443 321 R N -0.107 120.140 120.500 -0.421 0.000 2.159 321 R HA -0.135 4.205 4.340 0.000 0.000 0.237 321 R C 2.016 178.287 176.300 -0.047 0.000 1.131 321 R CA 1.662 57.671 56.100 -0.151 0.000 0.982 321 R CB -0.172 30.119 30.300 -0.015 0.000 0.868 321 R HN 0.545 nan 8.270 nan 0.000 0.453 322 K N -1.084 119.282 120.400 -0.057 0.000 1.991 322 K HA -0.035 4.285 4.320 0.000 0.000 0.207 322 K C 2.086 178.678 176.600 -0.012 0.000 1.045 322 K CA 1.227 57.501 56.287 -0.022 0.000 0.937 322 K CB -0.396 32.092 32.500 -0.020 0.000 0.720 322 K HN 0.264 nan 8.250 nan 0.000 0.438 323 G N 1.790 110.577 108.800 -0.021 0.000 2.503 323 G HA2 -0.262 3.698 3.960 0.000 0.000 0.221 323 G HA3 -0.262 3.698 3.960 0.000 0.000 0.221 323 G C 1.493 176.405 174.900 0.020 0.000 1.131 323 G CA 1.000 46.099 45.100 -0.001 0.000 0.756 323 G HN 0.174 nan 8.290 nan 0.000 0.572 324 I N 1.087 121.668 120.570 0.019 0.000 2.353 324 I HA -0.071 4.099 4.170 0.000 0.000 0.248 324 I C 3.082 179.222 176.117 0.038 0.000 1.119 324 I CA 0.841 62.167 61.300 0.045 0.000 1.417 324 I CB -0.141 37.903 38.000 0.072 0.000 1.078 324 I HN 0.228 nan 8.210 nan 0.000 0.421 325 A N 0.674 123.512 122.820 0.030 0.000 2.209 325 A HA -0.054 4.266 4.320 0.000 0.000 0.212 325 A C 2.113 179.711 177.584 0.024 0.000 1.158 325 A CA 0.862 52.916 52.037 0.028 0.000 0.742 325 A CB -0.461 18.554 19.000 0.025 0.000 0.790 325 A HN 0.359 nan 8.150 nan 0.000 0.472 326 R N -0.865 119.650 120.500 0.025 0.000 2.334 326 R HA 0.387 4.727 4.340 0.000 0.000 0.212 326 R C 0.748 177.068 176.300 0.033 0.000 0.897 326 R CA 0.478 56.593 56.100 0.025 0.000 1.056 326 R CB 0.270 30.582 30.300 0.021 0.000 1.046 326 R HN 0.404 nan 8.270 nan 0.000 0.513 327 A N 1.159 124.003 122.820 0.040 0.000 2.256 327 A HA 0.398 4.718 4.320 0.000 0.000 0.318 327 A C -0.312 177.294 177.584 0.038 0.000 1.103 327 A CA -0.687 51.381 52.037 0.051 0.000 0.860 327 A CB 0.580 19.622 19.000 0.071 0.000 1.182 327 A HN -0.077 nan 8.150 nan 0.000 0.501 328 K N 0.940 121.365 120.400 0.042 0.000 2.414 328 K HA 0.235 4.555 4.320 0.000 0.000 0.272 328 K C 0.066 176.676 176.600 0.017 0.000 0.993 328 K CA 0.214 56.520 56.287 0.031 0.000 0.964 328 K CB 0.383 32.907 32.500 0.040 0.000 0.925 328 K HN 0.581 nan 8.250 nan 0.000 0.487 329 S N 0.546 116.255 115.700 0.014 0.000 2.610 329 S HA 0.463 4.933 4.470 0.000 0.000 0.273 329 S C -0.078 174.527 174.600 0.008 0.000 1.274 329 S CA -0.876 57.330 58.200 0.008 0.000 1.023 329 S CB 1.205 64.412 63.200 0.012 0.000 0.962 329 S HN 0.310 nan 8.310 nan 0.000 0.523 330 V N 1.892 121.808 119.914 0.004 0.000 2.925 330 V HA 0.606 4.726 4.120 0.000 0.000 0.311 330 V C -0.847 175.270 176.094 0.039 0.000 1.104 330 V CA -0.663 61.648 62.300 0.019 0.000 0.954 330 V CB 2.111 33.927 31.823 -0.013 0.000 1.022 330 V HN 0.646 nan 8.190 nan 0.000 0.427 331 V N 2.184 122.139 119.914 0.067 0.000 2.709 331 V HA 0.903 5.023 4.120 0.000 0.000 0.308 331 V C -0.202 175.937 176.094 0.075 0.000 1.062 331 V CA -0.438 61.899 62.300 0.062 0.000 0.901 331 V CB 2.040 33.881 31.823 0.030 0.000 1.003 331 V HN 1.098 nan 8.190 nan 0.000 0.425 332 A N 6.016 128.856 122.820 0.032 0.000 2.335 332 A HA 0.956 5.276 4.320 0.000 0.000 0.304 332 A C -1.035 176.499 177.584 -0.083 0.000 1.118 332 A CA -0.463 51.508 52.037 -0.111 0.000 0.757 332 A CB 1.087 20.019 19.000 -0.113 0.000 1.188 332 A HN 1.080 nan 8.150 nan 0.000 0.460 333 L N 0.399 121.565 121.223 -0.096 0.000 2.422 333 L HA 0.977 5.317 4.340 0.000 0.000 0.264 333 L C 0.090 176.999 176.870 0.064 0.000 0.984 333 L CA -1.039 53.810 54.840 0.016 0.000 0.819 333 L CB 1.847 43.948 42.059 0.070 0.000 1.330 333 L HN 0.681 nan 8.230 nan 0.000 0.410 334 A N 1.963 124.854 122.820 0.118 0.000 2.386 334 A HA 0.679 4.999 4.320 0.000 0.000 0.248 334 A C -0.792 176.961 177.584 0.281 0.000 1.082 334 A CA 0.141 52.252 52.037 0.124 0.000 0.789 334 A CB 0.233 19.293 19.000 0.101 0.000 1.025 334 A HN 1.024 nan 8.150 nan 0.000 0.490 335 Y N -2.377 117.968 120.300 0.074 0.000 2.744 335 Y HA 0.607 5.157 4.550 0.000 0.000 0.330 335 Y C 0.826 176.741 175.900 0.025 0.000 1.263 335 Y CA -0.348 57.784 58.100 0.053 0.000 1.065 335 Y CB 0.668 39.148 38.460 0.033 0.000 1.306 335 Y HN 0.762 nan 8.280 nan 0.000 0.459 336 A N 1.125 124.116 122.820 0.285 0.000 1.908 336 A HA 0.031 4.351 4.320 0.000 0.000 0.218 336 A C 1.992 179.481 177.584 -0.158 0.000 1.181 336 A CA 2.358 54.445 52.037 0.083 0.000 0.627 336 A CB -1.686 17.412 19.000 0.164 0.000 0.818 336 A HN 1.317 nan 8.150 nan 0.000 0.445 337 G N -1.486 107.113 108.800 -0.335 0.000 2.402 337 G HA2 0.350 4.310 3.960 0.000 0.000 0.216 337 G HA3 0.350 4.310 3.960 0.000 0.000 0.216 337 G C 0.843 175.289 174.900 -0.757 0.000 1.162 337 G CA 1.198 46.043 45.100 -0.424 0.000 0.777 337 G HN 1.603 nan 8.290 nan 0.000 0.539 338 G N -2.021 105.926 108.800 -1.422 0.000 2.345 338 G HA2 0.327 4.287 3.960 0.000 0.000 0.285 338 G HA3 0.327 4.287 3.960 0.000 0.000 0.285 338 G C -1.134 173.403 174.900 -0.605 0.000 1.297 338 G CA -0.266 44.432 45.100 -0.670 0.000 0.875 338 G HN 0.537 nan 8.290 nan 0.000 0.506 339 V N 0.386 120.147 119.914 -0.254 0.000 2.740 339 V HA 0.485 4.605 4.120 0.000 0.000 0.303 339 V C 0.307 176.314 176.094 -0.144 0.000 1.054 339 V CA 0.076 62.254 62.300 -0.204 0.000 1.106 339 V CB 1.207 32.867 31.823 -0.272 0.000 0.957 339 V HN 0.921 nan 8.190 nan 0.000 0.486 340 L N 5.156 126.293 121.223 -0.144 0.000 2.362 340 L HA 0.673 5.013 4.340 0.000 0.000 0.275 340 L C -1.111 175.607 176.870 -0.254 0.000 0.998 340 L CA 0.019 54.829 54.840 -0.050 0.000 0.820 340 L CB 1.478 43.614 42.059 0.128 0.000 1.270 340 L HN 0.426 nan 8.230 nan 0.000 0.415 341 F N 4.659 124.661 119.950 0.088 0.000 2.444 341 F HA 0.717 5.244 4.527 0.000 0.000 0.342 341 F C -0.267 175.564 175.800 0.052 0.000 1.121 341 F CA -0.718 57.327 58.000 0.075 0.000 0.997 341 F CB 2.068 41.132 39.000 0.106 0.000 1.130 341 F HN 0.138 nan 8.300 nan 0.000 0.454 342 V N 2.875 122.913 119.914 0.207 0.000 2.569 342 V HA 0.825 4.945 4.120 0.000 0.000 0.301 342 V C -0.637 175.522 176.094 0.108 0.000 1.044 342 V CA -0.827 61.550 62.300 0.128 0.000 0.874 342 V CB 1.483 33.347 31.823 0.069 0.000 1.002 342 V HN 0.904 nan 8.190 nan 0.000 0.424 343 A N 3.693 126.571 122.820 0.096 0.000 2.386 343 A HA 0.838 5.158 4.320 0.000 0.000 0.311 343 A C -0.279 177.337 177.584 0.053 0.000 1.068 343 A CA -0.757 51.320 52.037 0.066 0.000 0.743 343 A CB 1.232 20.269 19.000 0.062 0.000 1.258 343 A HN 0.980 nan 8.150 nan 0.000 0.429 344 E N 1.403 121.627 120.200 0.039 0.000 2.257 344 E HA 0.411 4.761 4.350 0.000 0.000 0.278 344 E C -0.729 175.896 176.600 0.041 0.000 1.049 344 E CA -0.424 55.997 56.400 0.035 0.000 0.876 344 E CB 0.621 30.337 29.700 0.026 0.000 1.035 344 E HN 0.391 nan 8.360 nan 0.000 0.419 345 N N 4.136 122.861 118.700 0.042 0.000 2.572 345 N HA 0.228 4.968 4.740 0.000 0.000 0.287 345 N C -2.464 173.064 175.510 0.030 0.000 1.136 345 N CA -2.127 50.950 53.050 0.044 0.000 0.900 345 N CB 1.942 40.467 38.487 0.063 0.000 1.484 345 N HN 0.178 nan 8.380 nan 0.000 0.526 346 P HA -0.027 nan 4.420 nan 0.000 0.219 346 P C 0.290 177.592 177.300 0.003 0.000 1.150 346 P CA 0.610 63.716 63.100 0.010 0.000 0.814 346 P CB 0.250 31.953 31.700 0.005 0.000 0.787 347 S N -0.043 115.655 115.700 -0.003 0.000 2.576 347 S HA 0.046 4.516 4.470 0.000 0.000 0.272 347 S C 1.365 175.964 174.600 -0.002 0.000 1.352 347 S CA -0.197 57.991 58.200 -0.020 0.000 1.021 347 S CB 0.476 63.644 63.200 -0.053 0.000 0.887 347 S HN 0.106 nan 8.310 nan 0.000 0.542 348 R N 1.053 121.548 120.500 -0.008 0.000 2.287 348 R HA 0.228 4.568 4.340 0.000 0.000 0.197 348 R C 1.789 178.094 176.300 0.009 0.000 0.900 348 R CA 0.637 56.742 56.100 0.007 0.000 1.052 348 R CB -0.427 29.876 30.300 0.005 0.000 1.117 348 R HN 0.574 nan 8.270 nan 0.000 0.568 349 S N 1.540 117.232 115.700 -0.014 0.000 2.444 349 S HA 0.250 4.720 4.470 0.000 0.000 0.223 349 S C 0.953 175.538 174.600 -0.025 0.000 1.054 349 S CA -0.351 57.840 58.200 -0.014 0.000 0.947 349 S CB -0.256 62.925 63.200 -0.031 0.000 0.850 349 S HN 0.057 nan 8.310 nan 0.000 0.527 350 L N 2.293 123.449 121.223 -0.110 0.000 2.456 350 L HA 0.292 4.632 4.340 0.000 0.000 0.272 350 L C 0.033 176.915 176.870 0.021 0.000 1.189 350 L CA 0.275 54.983 54.840 -0.220 0.000 0.846 350 L CB 0.103 41.831 42.059 -0.551 0.000 1.111 350 L HN 0.407 nan 8.230 nan 0.000 0.475 351 Q N 1.912 121.860 119.800 0.247 0.000 2.397 351 Q HA 0.319 4.659 4.340 0.000 0.000 0.275 351 Q C -0.464 175.859 176.000 0.539 0.000 1.090 351 Q CA -0.769 55.228 55.803 0.324 0.000 0.809 351 Q CB 2.662 31.549 28.738 0.248 0.000 1.362 351 Q HN 0.443 nan 8.270 nan 0.000 0.431 352 K N 0.595 121.217 120.400 0.371 0.000 2.360 352 K HA 0.342 4.662 4.320 0.000 0.000 0.196 352 K C 0.045 176.731 176.600 0.144 0.000 1.049 352 K CA 0.389 56.838 56.287 0.271 0.000 1.049 352 K CB 0.872 33.412 32.500 0.066 0.000 0.881 352 K HN 0.426 nan 8.250 nan 0.000 0.542 353 I N 0.076 120.751 120.570 0.174 0.000 2.569 353 I HA 0.291 4.461 4.170 0.000 0.000 0.296 353 I C -0.532 175.675 176.117 0.151 0.000 1.028 353 I CA -0.842 60.510 61.300 0.087 0.000 1.082 353 I CB 2.149 40.182 38.000 0.054 0.000 1.264 353 I HN -0.151 nan 8.210 nan 0.000 0.429 354 S N 3.466 119.175 115.700 0.015 0.000 2.588 354 S HA 0.263 4.733 4.470 0.000 0.000 0.269 354 S C -1.492 172.634 174.600 -0.789 0.000 1.157 354 S CA -0.721 57.285 58.200 -0.323 0.000 0.824 354 S CB 1.917 65.022 63.200 -0.158 0.000 1.126 354 S HN 0.700 nan 8.310 nan 0.000 0.464 355 E N 2.432 121.941 120.200 -1.150 0.000 2.259 355 E HA 0.369 4.719 4.350 0.000 0.000 0.281 355 E C 0.161 176.585 176.600 -0.293 0.000 1.027 355 E CA -0.432 55.463 56.400 -0.841 0.000 0.838 355 E CB 0.693 29.951 29.700 -0.736 0.000 1.066 355 E HN 0.667 nan 8.360 nan 0.000 0.401 356 L N 3.992 125.175 121.223 -0.066 0.000 2.269 356 L HA 0.218 4.558 4.340 0.000 0.000 0.200 356 L C 0.159 177.129 176.870 0.166 0.000 1.069 356 L CA 0.318 55.194 54.840 0.060 0.000 0.804 356 L CB 0.335 42.504 42.059 0.183 0.000 0.987 356 L HN 0.619 nan 8.230 nan 0.000 0.468 357 Y N -1.183 119.143 120.300 0.043 0.000 2.725 357 Y HA 0.082 4.632 4.550 0.000 0.000 0.333 357 Y C 0.388 176.332 175.900 0.074 0.000 1.242 357 Y CA -1.071 57.063 58.100 0.058 0.000 1.059 357 Y CB 0.890 39.395 38.460 0.075 0.000 1.306 357 Y HN -0.073 nan 8.280 nan 0.000 0.454 358 D N 0.512 120.929 120.400 0.027 0.000 2.472 358 D HA -0.240 4.400 4.640 0.000 0.000 0.194 358 D C 1.209 177.594 176.300 0.143 0.000 1.023 358 D CA 2.003 56.057 54.000 0.090 0.000 0.869 358 D CB 0.082 40.996 40.800 0.191 0.000 0.997 358 D HN 0.373 nan 8.370 nan 0.000 0.463 359 R N -0.231 120.359 120.500 0.150 0.000 2.362 359 R HA 0.216 4.556 4.340 0.000 0.000 0.227 359 R C 0.192 176.576 176.300 0.141 0.000 0.905 359 R CA -0.121 56.017 56.100 0.063 0.000 1.067 359 R CB 0.158 30.354 30.300 -0.174 0.000 1.078 359 R HN 0.240 nan 8.270 nan 0.000 0.516 360 V N -0.905 119.138 119.914 0.214 0.000 2.540 360 V HA 0.899 5.019 4.120 0.000 0.000 0.302 360 V C -0.206 176.058 176.094 0.283 0.000 1.035 360 V CA -0.653 61.797 62.300 0.250 0.000 0.873 360 V CB 1.753 33.714 31.823 0.229 0.000 0.992 360 V HN 0.202 nan 8.190 nan 0.000 0.428 361 G N 4.343 113.364 108.800 0.367 0.000 2.667 361 G HA2 0.788 4.749 3.960 0.000 0.000 0.310 361 G HA3 0.788 4.749 3.960 0.000 0.000 0.310 361 G C -1.584 173.497 174.900 0.301 0.000 1.259 361 G CA -0.736 44.562 45.100 0.330 0.000 1.019 361 G HN 1.280 nan 8.290 nan 0.000 0.496 362 F N -0.026 119.828 119.950 -0.160 0.000 2.588 362 F HA 0.733 5.260 4.527 0.000 0.000 0.314 362 F C -0.594 175.013 175.800 -0.323 0.000 1.134 362 F CA -0.989 56.930 58.000 -0.136 0.000 0.961 362 F CB 1.644 40.612 39.000 -0.053 0.000 1.239 362 F HN 0.813 nan 8.300 nan 0.000 0.448 363 A N 3.990 126.342 122.820 -0.781 0.000 2.475 363 A HA 1.022 5.342 4.320 0.000 0.000 0.301 363 A C -1.704 175.339 177.584 -0.901 0.000 1.059 363 A CA -0.185 51.458 52.037 -0.657 0.000 0.710 363 A CB 1.471 20.324 19.000 -0.245 0.000 1.288 363 A HN 1.821 nan 8.150 nan 0.000 0.408 364 A N 0.112 122.467 122.820 -0.775 0.000 2.556 364 A HA 0.987 5.307 4.320 0.000 0.000 0.294 364 A C -0.434 176.694 177.584 -0.760 0.000 1.091 364 A CA -0.020 51.532 52.037 -0.808 0.000 0.704 364 A CB 1.430 19.881 19.000 -0.915 0.000 1.300 364 A HN 2.547 nan 8.150 nan 0.000 0.406 365 A N -0.309 122.193 122.820 -0.531 0.000 2.454 365 A HA 1.023 5.343 4.320 0.000 0.000 0.302 365 A C 0.370 177.860 177.584 -0.157 0.000 1.079 365 A CA 0.231 52.064 52.037 -0.339 0.000 0.731 365 A CB 1.269 20.179 19.000 -0.149 0.000 1.299 365 A HN 2.877 nan 8.150 nan 0.000 0.413 366 G N 0.450 109.271 108.800 0.035 0.000 2.250 366 G HA2 0.074 4.034 3.960 0.000 0.000 0.196 366 G HA3 0.074 4.034 3.960 0.000 0.000 0.196 366 G C -0.532 174.574 174.900 0.344 0.000 1.308 366 G CA -0.243 44.963 45.100 0.178 0.000 1.207 366 G HN 0.833 nan 8.290 nan 0.000 0.505 367 K N 0.533 121.101 120.400 0.280 0.000 2.312 367 K HA 0.459 4.779 4.320 0.000 0.000 0.287 367 K C 1.118 177.789 176.600 0.119 0.000 1.062 367 K CA -0.413 55.981 56.287 0.177 0.000 0.934 367 K CB 0.428 32.944 32.500 0.028 0.000 1.027 367 K HN 0.391 nan 8.250 nan 0.000 0.478 368 F N 5.562 125.436 119.950 -0.126 0.000 2.026 368 F HA -0.337 4.190 4.527 0.000 0.000 0.296 368 F C 2.099 177.508 175.800 -0.651 0.000 1.133 368 F CA 2.402 60.019 58.000 -0.639 0.000 1.188 368 F CB -0.288 38.513 39.000 -0.332 0.000 0.968 368 F HN 0.773 nan 8.300 nan 0.000 0.476 369 N N 0.546 119.085 118.700 -0.268 0.000 2.182 369 N HA -0.274 4.466 4.740 0.000 0.000 0.192 369 N C 1.416 176.675 175.510 -0.418 0.000 1.007 369 N CA 2.224 55.084 53.050 -0.316 0.000 0.873 369 N CB -0.945 37.474 38.487 -0.113 0.000 0.998 369 N HN 0.593 nan 8.380 nan 0.000 0.436 370 E N 0.042 119.980 120.200 -0.437 0.000 2.042 370 E HA -0.056 4.294 4.350 0.000 0.000 0.189 370 E C 1.881 178.384 176.600 -0.162 0.000 0.974 370 E CA 1.098 57.208 56.400 -0.483 0.000 0.806 370 E CB -0.332 28.877 29.700 -0.818 0.000 0.769 370 E HN 0.575 nan 8.360 nan 0.000 0.451 371 F N 1.352 121.233 119.950 -0.114 0.000 2.407 371 F HA 0.057 4.584 4.527 0.000 0.000 0.299 371 F C 1.587 177.349 175.800 -0.063 0.000 1.097 371 F CA 0.994 59.003 58.000 0.014 0.000 1.422 371 F CB -0.471 38.561 39.000 0.054 0.000 1.067 371 F HN -0.111 nan 8.300 nan 0.000 0.539 372 D N 0.849 120.754 120.400 -0.825 0.000 2.084 372 D HA -0.230 4.410 4.640 0.000 0.000 0.196 372 D C 2.055 178.173 176.300 -0.303 0.000 0.985 372 D CA 1.717 55.307 54.000 -0.683 0.000 0.826 372 D CB -0.350 39.683 40.800 -1.279 0.000 0.978 372 D HN 0.252 nan 8.370 nan 0.000 0.456 373 N N -0.371 118.178 118.700 -0.251 0.000 2.089 373 N HA -0.207 4.533 4.740 0.000 0.000 0.198 373 N C 1.799 177.337 175.510 0.047 0.000 1.017 373 N CA 1.578 54.593 53.050 -0.058 0.000 0.880 373 N CB -0.339 38.163 38.487 0.025 0.000 1.042 373 N HN 0.279 nan 8.380 nan 0.000 0.446 374 L N -0.294 121.015 121.223 0.142 0.000 2.093 374 L HA -0.099 4.241 4.340 0.000 0.000 0.208 374 L C 2.668 179.648 176.870 0.183 0.000 1.085 374 L CA 0.976 55.967 54.840 0.251 0.000 0.755 374 L CB -0.471 41.783 42.059 0.326 0.000 0.904 374 L HN 0.295 nan 8.230 nan 0.000 0.435 375 R N 0.534 120.977 120.500 -0.094 0.000 2.096 375 R HA -0.154 4.186 4.340 0.000 0.000 0.235 375 R C 2.461 178.624 176.300 -0.227 0.000 1.127 375 R CA 1.328 57.124 56.100 -0.507 0.000 0.968 375 R CB -0.020 29.860 30.300 -0.700 0.000 0.861 375 R HN 0.314 nan 8.270 nan 0.000 0.440 376 R N -0.723 119.703 120.500 -0.123 0.000 2.066 376 R HA -0.047 4.293 4.340 0.000 0.000 0.232 376 R C 2.415 178.705 176.300 -0.017 0.000 1.131 376 R CA 1.284 57.342 56.100 -0.071 0.000 0.955 376 R CB -0.568 29.698 30.300 -0.057 0.000 0.851 376 R HN 0.361 nan 8.270 nan 0.000 0.432 377 G N 0.491 109.302 108.800 0.018 0.000 2.440 377 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 377 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 377 G C 1.504 176.417 174.900 0.023 0.000 1.154 377 G CA 0.983 46.103 45.100 0.033 0.000 0.767 377 G HN 0.461 nan 8.290 nan 0.000 0.552 378 G N 1.096 109.903 108.800 0.012 0.000 2.433 378 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 378 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 378 G C 1.783 176.726 174.900 0.072 0.000 1.186 378 G CA 0.871 45.943 45.100 -0.046 0.000 0.779 378 G HN 0.433 nan 8.290 nan 0.000 0.543 379 I N 0.027 120.617 120.570 0.035 0.000 2.163 379 I HA -0.238 3.933 4.170 0.000 0.000 0.243 379 I C 3.069 179.231 176.117 0.076 0.000 1.085 379 I CA 1.164 62.492 61.300 0.048 0.000 1.347 379 I CB -0.308 37.679 38.000 -0.022 0.000 1.044 379 I HN 0.156 nan 8.210 nan 0.000 0.408 380 Q N 0.336 120.169 119.800 0.055 0.000 2.029 380 Q HA -0.281 4.059 4.340 0.000 0.000 0.209 380 Q C 2.223 178.277 176.000 0.090 0.000 0.999 380 Q CA 2.305 58.142 55.803 0.057 0.000 0.857 380 Q CB -0.718 28.051 28.738 0.051 0.000 0.926 380 Q HN 0.510 nan 8.270 nan 0.000 0.415 381 F N 0.692 120.621 119.950 -0.035 0.000 2.069 381 F HA -0.239 4.288 4.527 0.000 0.000 0.298 381 F C 2.172 177.964 175.800 -0.013 0.000 1.113 381 F CA 1.789 59.763 58.000 -0.043 0.000 1.214 381 F CB -0.462 38.473 39.000 -0.109 0.000 0.978 381 F HN 0.090 nan 8.300 nan 0.000 0.474 382 A N 0.196 123.100 122.820 0.139 0.000 1.865 382 A HA -0.248 4.072 4.320 0.000 0.000 0.217 382 A C 2.090 179.715 177.584 0.068 0.000 1.191 382 A CA 2.142 54.209 52.037 0.051 0.000 0.623 382 A CB -1.274 17.895 19.000 0.283 0.000 0.826 382 A HN 0.493 nan 8.150 nan 0.000 0.444 383 D N -0.880 119.639 120.400 0.197 0.000 2.123 383 D HA -0.102 4.538 4.640 0.000 0.000 0.196 383 D C 2.066 178.433 176.300 0.111 0.000 0.992 383 D CA 1.821 55.955 54.000 0.223 0.000 0.833 383 D CB -0.515 40.344 40.800 0.098 0.000 0.954 383 D HN 0.414 nan 8.370 nan 0.000 0.455 384 T N 1.153 115.702 114.554 -0.007 0.000 2.684 384 T HA -0.141 4.209 4.350 0.000 0.000 0.267 384 T C 1.943 176.620 174.700 -0.038 0.000 1.036 384 T CA 0.897 62.976 62.100 -0.034 0.000 1.148 384 T CB 0.077 68.882 68.868 -0.105 0.000 0.863 384 T HN 0.073 nan 8.240 nan 0.000 0.436 385 R N 0.667 121.037 120.500 -0.218 0.000 2.091 385 R HA -0.015 4.325 4.340 0.000 0.000 0.238 385 R C 2.801 179.129 176.300 0.047 0.000 1.136 385 R CA 1.507 57.529 56.100 -0.129 0.000 0.959 385 R CB -1.318 28.730 30.300 -0.419 0.000 0.856 385 R HN 0.505 nan 8.270 nan 0.000 0.437 386 G N -0.478 108.330 108.800 0.012 0.000 2.432 386 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 386 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 386 G C 1.380 176.384 174.900 0.173 0.000 1.135 386 G CA 0.423 45.593 45.100 0.117 0.000 0.767 386 G HN 0.336 nan 8.290 nan 0.000 0.550 387 Y N 1.549 121.873 120.300 0.040 0.000 2.243 387 Y HA 0.259 4.809 4.550 0.000 0.000 0.293 387 Y C 2.783 178.645 175.900 -0.064 0.000 1.124 387 Y CA 0.966 59.065 58.100 -0.001 0.000 1.159 387 Y CB -0.079 38.374 38.460 -0.013 0.000 1.008 387 Y HN 0.210 nan 8.280 nan 0.000 0.527 388 A N -1.778 121.010 122.820 -0.054 0.000 2.167 388 A HA 0.073 4.393 4.320 0.000 0.000 0.214 388 A C 0.543 177.731 177.584 -0.660 0.000 1.151 388 A CA 0.909 52.743 52.037 -0.337 0.000 0.735 388 A CB -0.465 18.358 19.000 -0.296 0.000 0.802 388 A HN 0.557 nan 8.150 nan 0.000 0.467 389 Y N -0.408 119.828 120.300 -0.106 0.000 2.473 389 Y HA 0.373 4.923 4.550 0.000 0.000 0.094 389 Y C -0.256 175.593 175.900 -0.084 0.000 0.933 389 Y CA -0.301 57.743 58.100 -0.093 0.000 1.798 389 Y CB 0.059 38.468 38.460 -0.085 0.000 1.118 389 Y HN 0.283 nan 8.280 nan 0.000 0.223 390 D N -1.221 119.262 120.400 0.138 0.000 2.493 390 D HA 0.381 5.021 4.640 0.000 0.000 0.239 390 D C 0.073 176.418 176.300 0.075 0.000 1.049 390 D CA -0.828 53.210 54.000 0.062 0.000 1.008 390 D CB 1.237 42.060 40.800 0.038 0.000 1.398 390 D HN 0.078 nan 8.370 nan 0.000 0.513 391 R N -0.579 119.986 120.500 0.107 0.000 2.237 391 R HA 0.058 4.398 4.340 0.000 0.000 0.219 391 R C 1.220 177.602 176.300 0.137 0.000 1.080 391 R CA 0.641 56.862 56.100 0.201 0.000 0.995 391 R CB 0.015 30.489 30.300 0.291 0.000 0.875 391 R HN 0.354 nan 8.270 nan 0.000 0.462 392 R N -0.040 120.499 120.500 0.066 0.000 2.317 392 R HA -0.028 4.312 4.340 0.000 0.000 0.208 392 R C 0.913 177.213 176.300 -0.000 0.000 0.914 392 R CA 0.431 56.552 56.100 0.035 0.000 1.060 392 R CB 0.114 30.350 30.300 -0.107 0.000 1.015 392 R HN 0.192 nan 8.270 nan 0.000 0.498 393 D N 0.078 120.452 120.400 -0.044 0.000 2.234 393 D HA -0.060 4.580 4.640 0.000 0.000 0.205 393 D C 0.025 176.243 176.300 -0.137 0.000 0.962 393 D CA 0.372 54.312 54.000 -0.099 0.000 0.855 393 D CB 0.459 41.179 40.800 -0.133 0.000 0.951 393 D HN -0.166 nan 8.370 nan 0.000 0.500 394 V N 1.545 121.327 119.914 -0.220 0.000 2.470 394 V HA 0.312 4.432 4.120 0.000 0.000 0.276 394 V C 0.506 176.546 176.094 -0.090 0.000 1.040 394 V CA 0.296 62.425 62.300 -0.284 0.000 1.008 394 V CB 0.601 31.932 31.823 -0.820 0.000 0.990 394 V HN 0.348 nan 8.190 nan 0.000 0.477 395 T N 1.205 115.737 114.554 -0.036 0.000 2.903 395 T HA 0.572 4.922 4.350 0.000 0.000 0.299 395 T C 1.121 175.830 174.700 0.015 0.000 1.093 395 T CA -0.046 62.067 62.100 0.022 0.000 1.002 395 T CB 1.813 70.692 68.868 0.018 0.000 1.127 395 T HN 0.602 nan 8.240 nan 0.000 0.488 396 G N 1.020 109.856 108.800 0.061 0.000 2.459 396 G HA2 -0.225 3.736 3.960 0.000 0.000 0.217 396 G HA3 -0.225 3.736 3.960 0.000 0.000 0.217 396 G C 1.517 176.269 174.900 -0.248 0.000 1.183 396 G CA 0.639 45.765 45.100 0.044 0.000 0.776 396 G HN 0.762 nan 8.290 nan 0.000 0.552 397 R N 0.516 120.861 120.500 -0.259 0.000 2.133 397 R HA -0.204 4.136 4.340 0.000 0.000 0.245 397 R C 2.572 178.680 176.300 -0.319 0.000 1.137 397 R CA 2.481 58.329 56.100 -0.420 0.000 0.947 397 R CB -0.928 29.309 30.300 -0.106 0.000 0.865 397 R HN 0.609 nan 8.270 nan 0.000 0.437 398 Q N -0.002 119.699 119.800 -0.166 0.000 1.993 398 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 398 Q C 2.488 178.384 176.000 -0.174 0.000 0.984 398 Q CA 1.775 57.505 55.803 -0.122 0.000 0.837 398 Q CB -0.158 28.562 28.738 -0.031 0.000 0.902 398 Q HN 0.398 nan 8.270 nan 0.000 0.423 399 L N 0.271 121.414 121.223 -0.134 0.000 2.042 399 L HA -0.245 4.095 4.340 0.000 0.000 0.210 399 L C 2.593 179.350 176.870 -0.188 0.000 1.076 399 L CA 1.178 55.902 54.840 -0.193 0.000 0.749 399 L CB -0.647 41.403 42.059 -0.016 0.000 0.893 399 L HN 0.353 nan 8.230 nan 0.000 0.432 400 A N 0.097 122.838 122.820 -0.132 0.000 1.865 400 A HA -0.297 4.023 4.320 0.000 0.000 0.217 400 A C 2.106 179.627 177.584 -0.104 0.000 1.191 400 A CA 2.174 54.167 52.037 -0.074 0.000 0.623 400 A CB -0.829 17.964 19.000 -0.346 0.000 0.826 400 A HN 0.492 nan 8.150 nan 0.000 0.444 401 N N 0.365 118.946 118.700 -0.198 0.000 2.060 401 N HA -0.171 4.569 4.740 0.000 0.000 0.195 401 N C 1.656 177.051 175.510 -0.192 0.000 1.028 401 N CA 2.101 55.050 53.050 -0.169 0.000 0.861 401 N CB -0.603 37.782 38.487 -0.170 0.000 1.029 401 N HN 0.215 nan 8.380 nan 0.000 0.428 402 V N 0.238 119.958 119.914 -0.323 0.000 2.295 402 V HA -0.236 3.884 4.120 0.000 0.000 0.246 402 V C 1.958 177.864 176.094 -0.312 0.000 1.049 402 V CA 1.612 63.633 62.300 -0.464 0.000 1.024 402 V CB -0.887 30.378 31.823 -0.930 0.000 0.648 402 V HN 0.268 nan 8.190 nan 0.000 0.447 403 Y N 0.714 120.908 120.300 -0.177 0.000 2.224 403 Y HA -0.164 4.386 4.550 0.000 0.000 0.289 403 Y C 2.513 178.361 175.900 -0.087 0.000 1.146 403 Y CA 0.945 58.989 58.100 -0.094 0.000 1.182 403 Y CB -1.158 37.286 38.460 -0.026 0.000 0.983 403 Y HN 0.190 nan 8.280 nan 0.000 0.524 404 A N -0.074 122.781 122.820 0.059 0.000 1.865 404 A HA -0.267 4.053 4.320 0.000 0.000 0.217 404 A C 2.129 179.696 177.584 -0.028 0.000 1.191 404 A CA 1.961 53.995 52.037 -0.005 0.000 0.623 404 A CB -0.771 18.206 19.000 -0.037 0.000 0.826 404 A HN 0.534 nan 8.150 nan 0.000 0.444 405 Q N -1.070 118.696 119.800 -0.058 0.000 2.291 405 Q HA -0.094 4.246 4.340 0.000 0.000 0.205 405 Q C 1.990 177.960 176.000 -0.050 0.000 0.970 405 Q CA 1.608 57.376 55.803 -0.060 0.000 0.876 405 Q CB -0.229 28.459 28.738 -0.084 0.000 0.935 405 Q HN 0.712 nan 8.270 nan 0.000 0.455 406 T N 0.963 115.488 114.554 -0.049 0.000 2.852 406 T HA 0.002 4.352 4.350 0.000 0.000 0.256 406 T C 1.871 176.543 174.700 -0.046 0.000 1.038 406 T CA 0.505 62.576 62.100 -0.049 0.000 1.141 406 T CB -0.076 68.772 68.868 -0.034 0.000 0.869 406 T HN 0.152 nan 8.240 nan 0.000 0.439 407 L N 0.862 122.080 121.223 -0.009 0.000 2.083 407 L HA 0.001 4.341 4.340 0.000 0.000 0.209 407 L C 2.940 179.838 176.870 0.046 0.000 1.083 407 L CA 1.220 56.062 54.840 0.003 0.000 0.752 407 L CB -0.908 41.171 42.059 0.034 0.000 0.899 407 L HN 0.372 nan 8.230 nan 0.000 0.433 408 G N -0.818 107.992 108.800 0.017 0.000 2.446 408 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 408 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 408 G C 1.571 176.525 174.900 0.091 0.000 1.168 408 G CA 1.320 46.445 45.100 0.042 0.000 0.771 408 G HN 0.248 nan 8.290 nan 0.000 0.551 409 T N 1.335 115.911 114.554 0.035 0.000 2.674 409 T HA -0.079 4.271 4.350 0.000 0.000 0.265 409 T C 2.406 177.126 174.700 0.034 0.000 1.039 409 T CA 1.138 63.254 62.100 0.026 0.000 1.150 409 T CB -0.221 68.640 68.868 -0.011 0.000 0.864 409 T HN 0.244 nan 8.240 nan 0.000 0.427 410 I N 0.283 120.853 120.570 -0.001 0.000 2.151 410 I HA -0.198 3.972 4.170 0.000 0.000 0.243 410 I C 2.118 178.283 176.117 0.079 0.000 1.080 410 I CA 1.548 62.835 61.300 -0.022 0.000 1.339 410 I CB -0.423 37.466 38.000 -0.185 0.000 1.039 410 I HN 0.176 nan 8.210 nan 0.000 0.409 411 F N 1.118 121.075 119.950 0.012 0.000 2.269 411 F HA -0.218 4.309 4.527 0.000 0.000 0.301 411 F C 2.378 178.206 175.800 0.046 0.000 1.082 411 F CA 1.700 59.737 58.000 0.063 0.000 1.360 411 F CB -0.197 38.860 39.000 0.095 0.000 1.041 411 F HN -0.065 nan 8.300 nan 0.000 0.512 412 T N -0.766 113.860 114.554 0.120 0.000 2.925 412 T HA -0.020 4.330 4.350 0.000 0.000 0.245 412 T C 1.564 176.251 174.700 -0.021 0.000 1.025 412 T CA 1.260 63.386 62.100 0.044 0.000 1.149 412 T CB 0.015 68.940 68.868 0.095 0.000 0.866 412 T HN 0.260 nan 8.240 nan 0.000 0.437 413 E N 0.099 120.297 120.200 -0.004 0.000 2.473 413 E HA 0.190 4.540 4.350 0.000 0.000 0.204 413 E C 0.769 177.361 176.600 -0.014 0.000 0.994 413 E CA -0.042 56.352 56.400 -0.010 0.000 0.945 413 E CB 0.635 30.335 29.700 -0.000 0.000 0.990 413 E HN 0.440 nan 8.360 nan 0.000 0.493 414 Q N -0.220 119.573 119.800 -0.012 0.000 2.237 414 Q HA 0.376 4.716 4.340 0.000 0.000 0.219 414 Q C 0.941 176.935 176.000 -0.011 0.000 0.999 414 Q CA -0.086 55.718 55.803 0.003 0.000 0.959 414 Q CB 1.233 29.990 28.738 0.031 0.000 1.173 414 Q HN 0.089 nan 8.270 nan 0.000 0.527 415 A N 0.948 123.772 122.820 0.007 0.000 1.897 415 A HA -0.058 4.262 4.320 0.000 0.000 0.215 415 A C 0.689 178.264 177.584 -0.015 0.000 1.181 415 A CA 1.307 53.339 52.037 -0.007 0.000 0.620 415 A CB 0.176 19.179 19.000 0.004 0.000 0.821 415 A HN 0.482 nan 8.150 nan 0.000 0.443 416 K N 0.324 120.737 120.400 0.021 0.000 2.378 416 K HA 0.397 4.717 4.320 0.000 0.000 0.252 416 K C -3.083 173.573 176.600 0.094 0.000 0.931 416 K CA -2.509 53.793 56.287 0.025 0.000 0.794 416 K CB 1.970 34.489 32.500 0.031 0.000 1.181 416 K HN 0.026 nan 8.250 nan 0.000 0.425 417 P HA -0.030 nan 4.420 nan 0.000 0.269 417 P C -0.860 176.645 177.300 0.342 0.000 1.209 417 P CA -0.103 63.124 63.100 0.212 0.000 0.776 417 P CB 0.315 32.137 31.700 0.203 0.000 0.876 418 Y N 0.922 121.322 120.300 0.167 0.000 2.465 418 Y HA 0.025 4.575 4.550 0.000 0.000 0.331 418 Y C 1.353 177.341 175.900 0.147 0.000 1.102 418 Y CA -0.055 58.129 58.100 0.139 0.000 1.358 418 Y CB -0.020 38.529 38.460 0.149 0.000 1.213 418 Y HN 0.382 nan 8.280 nan 0.000 0.525 419 E N 3.612 123.900 120.200 0.147 0.000 1.979 419 E HA 0.334 4.685 4.350 0.000 0.000 0.285 419 E C -0.640 176.053 176.600 0.154 0.000 1.188 419 E CA -0.321 56.141 56.400 0.102 0.000 1.214 419 E CB -0.088 29.631 29.700 0.032 0.000 1.210 419 E HN 0.378 nan 8.360 nan 0.000 0.477 420 V N -1.442 118.609 119.914 0.228 0.000 3.181 420 V HA 0.636 4.756 4.120 0.000 0.000 0.308 420 V C -0.914 175.269 176.094 0.147 0.000 1.214 420 V CA -1.144 61.273 62.300 0.194 0.000 1.053 420 V CB 2.453 34.430 31.823 0.257 0.000 1.069 420 V HN 0.294 nan 8.190 nan 0.000 0.441 421 E N 1.074 121.286 120.200 0.020 0.000 2.287 421 E HA 0.655 5.005 4.350 0.000 0.000 0.274 421 E C -2.067 174.431 176.600 -0.169 0.000 0.896 421 E CA -0.575 55.803 56.400 -0.038 0.000 0.788 421 E CB 1.855 31.546 29.700 -0.016 0.000 1.244 421 E HN 0.735 nan 8.360 nan 0.000 0.408 422 L N 2.809 123.915 121.223 -0.195 0.000 2.334 422 L HA 0.610 4.950 4.340 0.000 0.000 0.272 422 L C -0.741 175.972 176.870 -0.261 0.000 1.020 422 L CA -0.888 53.740 54.840 -0.354 0.000 0.812 422 L CB 1.719 43.536 42.059 -0.402 0.000 1.264 422 L HN 0.721 nan 8.230 nan 0.000 0.439 423 C N 2.545 121.647 119.300 -0.330 0.000 2.481 423 C HA 0.799 5.259 4.460 0.000 0.000 0.324 423 C C -0.821 174.159 174.990 -0.017 0.000 1.170 423 C CA -0.529 58.433 59.018 -0.093 0.000 1.361 423 C CB 0.775 28.518 27.740 0.006 0.000 1.977 423 C HN 0.500 nan 8.230 nan 0.000 0.459 424 V N 5.774 125.782 119.914 0.157 0.000 2.370 424 V HA 0.786 4.906 4.120 0.000 0.000 0.283 424 V C 0.550 176.863 176.094 0.364 0.000 1.023 424 V CA -0.048 62.422 62.300 0.284 0.000 0.857 424 V CB 1.320 33.317 31.823 0.291 0.000 0.985 424 V HN 1.136 nan 8.190 nan 0.000 0.443 425 A N 4.201 127.261 122.820 0.401 0.000 2.342 425 A HA 0.812 5.132 4.320 0.000 0.000 0.323 425 A C -0.504 177.255 177.584 0.293 0.000 1.125 425 A CA -0.591 51.642 52.037 0.326 0.000 0.785 425 A CB 1.308 20.484 19.000 0.294 0.000 1.221 425 A HN 0.836 nan 8.150 nan 0.000 0.463 426 E N 1.666 121.998 120.200 0.219 0.000 2.227 426 E HA 0.676 5.026 4.350 0.000 0.000 0.268 426 E C -1.664 174.986 176.600 0.084 0.000 0.907 426 E CA -0.537 55.962 56.400 0.164 0.000 0.786 426 E CB 2.031 31.834 29.700 0.172 0.000 1.191 426 E HN 0.462 nan 8.360 nan 0.000 0.411 427 V N 1.880 121.822 119.914 0.047 0.000 3.074 427 V HA 0.704 4.824 4.120 0.000 0.000 0.314 427 V C -0.508 175.566 176.094 -0.034 0.000 1.117 427 V CA -0.403 61.896 62.300 -0.002 0.000 1.014 427 V CB 1.926 33.746 31.823 -0.004 0.000 1.057 427 V HN 0.934 nan 8.190 nan 0.000 0.438 428 A N 1.783 124.587 122.820 -0.026 0.000 2.425 428 A HA 0.454 4.774 4.320 0.000 0.000 0.242 428 A C -0.167 177.413 177.584 -0.007 0.000 1.077 428 A CA 0.107 52.147 52.037 0.004 0.000 0.781 428 A CB -0.247 18.761 19.000 0.015 0.000 1.020 428 A HN 0.969 nan 8.150 nan 0.000 0.494 429 H N -0.481 118.632 119.070 0.071 0.000 2.757 429 H HA 0.146 4.702 4.556 0.000 0.000 0.370 429 H C 0.884 176.281 175.328 0.114 0.000 1.172 429 H CA 1.287 57.400 56.048 0.108 0.000 1.426 429 H CB 0.128 29.954 29.762 0.106 0.000 1.438 429 H HN 0.760 nan 8.280 nan 0.000 0.612 430 Y N 1.468 121.869 120.300 0.168 0.000 2.014 430 Y HA -0.309 4.241 4.550 0.000 0.000 0.272 430 Y C 2.397 178.343 175.900 0.078 0.000 1.164 430 Y CA 2.336 60.493 58.100 0.096 0.000 1.114 430 Y CB -0.862 37.650 38.460 0.087 0.000 0.961 430 Y HN 0.753 nan 8.280 nan 0.000 0.489 431 G N 0.597 109.475 108.800 0.130 0.000 2.514 431 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 431 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 431 G C 0.681 175.544 174.900 -0.061 0.000 1.198 431 G CA 1.006 46.101 45.100 -0.008 0.000 0.780 431 G HN 0.638 nan 8.290 nan 0.000 0.565 432 E N 0.339 120.548 120.200 0.015 0.000 2.405 432 E HA 0.366 4.716 4.350 0.000 0.000 0.253 432 E C -0.721 175.871 176.600 -0.013 0.000 1.257 432 E CA -0.117 56.289 56.400 0.011 0.000 0.960 432 E CB 0.244 29.973 29.700 0.048 0.000 1.077 432 E HN 0.195 nan 8.360 nan 0.000 0.512 433 T N -1.216 113.334 114.554 -0.006 0.000 2.841 433 T HA 0.615 4.965 4.350 0.000 0.000 0.283 433 T C -0.471 174.228 174.700 -0.001 0.000 1.000 433 T CA -1.034 61.058 62.100 -0.015 0.000 0.977 433 T CB 1.618 70.475 68.868 -0.020 0.000 0.979 433 T HN 0.583 nan 8.240 nan 0.000 0.446 434 K N 1.636 122.032 120.400 -0.006 0.000 2.583 434 K HA 0.333 4.653 4.320 0.000 0.000 0.260 434 K C -1.335 175.256 176.600 -0.015 0.000 0.931 434 K CA -0.721 55.566 56.287 0.001 0.000 0.849 434 K CB 2.215 34.730 32.500 0.025 0.000 1.347 434 K HN 0.611 nan 8.250 nan 0.000 0.425 435 R N 3.553 124.040 120.500 -0.022 0.000 2.370 435 R HA 0.212 4.552 4.340 0.000 0.000 0.309 435 R C -2.210 174.061 176.300 -0.048 0.000 1.059 435 R CA -1.395 54.681 56.100 -0.040 0.000 0.981 435 R CB 0.485 30.755 30.300 -0.050 0.000 0.972 435 R HN 0.367 nan 8.270 nan 0.000 0.437 436 P HA -0.141 nan 4.420 nan 0.000 0.263 436 P C -1.065 176.183 177.300 -0.087 0.000 1.168 436 P CA 0.768 63.831 63.100 -0.062 0.000 0.759 436 P CB 0.474 32.125 31.700 -0.083 0.000 0.782 437 E N 1.908 122.069 120.200 -0.065 0.000 2.179 437 E HA 0.504 4.854 4.350 0.000 0.000 0.275 437 E C -0.786 175.693 176.600 -0.201 0.000 0.945 437 E CA -0.732 55.566 56.400 -0.169 0.000 0.792 437 E CB 1.065 30.722 29.700 -0.073 0.000 1.125 437 E HN 0.222 nan 8.360 nan 0.000 0.397 438 L N 2.702 123.688 121.223 -0.395 0.000 2.362 438 L HA 0.467 4.807 4.340 0.000 0.000 0.271 438 L C -1.257 175.322 176.870 -0.485 0.000 1.002 438 L CA -0.579 54.096 54.840 -0.274 0.000 0.818 438 L CB 0.891 42.834 42.059 -0.194 0.000 1.298 438 L HN 0.485 nan 8.230 nan 0.000 0.420 439 Y N 1.367 121.659 120.300 -0.014 0.000 2.442 439 Y HA 0.602 5.152 4.550 0.000 0.000 0.344 439 Y C -0.229 175.647 175.900 -0.039 0.000 0.976 439 Y CA -0.784 57.302 58.100 -0.025 0.000 1.040 439 Y CB 2.011 40.475 38.460 0.006 0.000 1.228 439 Y HN 0.422 nan 8.280 nan 0.000 0.451 440 R N 4.027 124.570 120.500 0.070 0.000 2.310 440 R HA 0.637 4.977 4.340 0.000 0.000 0.324 440 R C -1.896 174.399 176.300 -0.009 0.000 0.955 440 R CA -0.635 55.463 56.100 -0.003 0.000 0.830 440 R CB 0.521 30.790 30.300 -0.052 0.000 1.154 440 R HN 0.731 nan 8.270 nan 0.000 0.458 441 I N 3.473 124.024 120.570 -0.032 0.000 2.412 441 I HA 0.260 4.430 4.170 0.000 0.000 0.296 441 I C 0.727 176.785 176.117 -0.098 0.000 0.987 441 I CA -0.319 60.949 61.300 -0.053 0.000 1.180 441 I CB 2.006 39.996 38.000 -0.017 0.000 1.340 441 I HN 0.626 nan 8.210 nan 0.000 0.455 442 T N 1.355 115.811 114.554 -0.164 0.000 2.936 442 T HA 0.344 4.694 4.350 0.000 0.000 0.282 442 T C 1.146 175.691 174.700 -0.258 0.000 1.003 442 T CA -0.423 61.518 62.100 -0.265 0.000 1.005 442 T CB 0.659 69.231 68.868 -0.494 0.000 1.097 442 T HN 0.600 nan 8.240 nan 0.000 0.532 443 Y N 0.721 121.001 120.300 -0.032 0.000 2.207 443 Y HA -0.102 4.448 4.550 0.000 0.000 0.287 443 Y C 1.868 177.688 175.900 -0.133 0.000 1.156 443 Y CA 1.541 59.654 58.100 0.022 0.000 1.182 443 Y CB -1.382 37.142 38.460 0.106 0.000 0.979 443 Y HN 0.700 nan 8.280 nan 0.000 0.521 444 D N -0.361 119.521 120.400 -0.863 0.000 2.263 444 D HA 0.022 4.662 4.640 0.000 0.000 0.208 444 D C 1.939 177.923 176.300 -0.527 0.000 0.971 444 D CA 1.337 54.745 54.000 -0.986 0.000 0.867 444 D CB -0.519 39.695 40.800 -0.977 0.000 0.929 444 D HN 0.624 nan 8.370 nan 0.000 0.492 445 G N -0.956 107.639 108.800 -0.342 0.000 2.176 445 G HA2 -0.265 3.695 3.960 0.000 0.000 0.232 445 G HA3 -0.265 3.695 3.960 0.000 0.000 0.232 445 G C 0.300 175.099 174.900 -0.168 0.000 0.986 445 G CA 0.128 45.120 45.100 -0.179 0.000 0.643 445 G HN 0.446 nan 8.290 nan 0.000 0.522 446 S N 0.217 115.777 115.700 -0.233 0.000 2.562 446 S HA 0.501 4.971 4.470 0.000 0.000 0.281 446 S C 0.283 174.809 174.600 -0.124 0.000 1.333 446 S CA 0.399 58.495 58.200 -0.172 0.000 1.052 446 S CB 1.637 64.714 63.200 -0.204 0.000 0.884 446 S HN 0.929 nan 8.310 nan 0.000 0.506 447 I N 2.064 122.590 120.570 -0.072 0.000 2.418 447 I HA 0.682 4.852 4.170 0.000 0.000 0.287 447 I C -0.371 175.745 176.117 -0.002 0.000 1.008 447 I CA -0.728 60.557 61.300 -0.024 0.000 1.104 447 I CB 0.856 38.856 38.000 -0.001 0.000 1.264 447 I HN 0.670 nan 8.210 nan 0.000 0.438 448 A N 5.786 128.606 122.820 -0.000 0.000 2.320 448 A HA 0.601 4.921 4.320 0.000 0.000 0.334 448 A C -1.033 176.547 177.584 -0.005 0.000 1.147 448 A CA -0.554 51.470 52.037 -0.022 0.000 0.820 448 A CB 0.946 19.906 19.000 -0.068 0.000 1.218 448 A HN 0.755 nan 8.150 nan 0.000 0.482 449 D N 2.126 122.479 120.400 -0.079 0.000 2.408 449 D HA 0.204 4.844 4.640 0.000 0.000 0.261 449 D C -0.615 175.517 176.300 -0.280 0.000 1.190 449 D CA -0.241 53.608 54.000 -0.251 0.000 0.910 449 D CB 0.426 41.003 40.800 -0.371 0.000 1.097 449 D HN 0.536 nan 8.370 nan 0.000 0.522 450 E N 1.943 121.971 120.200 -0.288 0.000 2.392 450 E HA 0.175 4.525 4.350 0.000 0.000 0.259 450 E C -1.691 174.701 176.600 -0.346 0.000 1.108 450 E CA -1.540 54.675 56.400 -0.308 0.000 0.916 450 E CB 1.186 30.672 29.700 -0.357 0.000 0.989 450 E HN 0.300 nan 8.360 nan 0.000 0.432 451 P HA 0.133 nan 4.420 nan 0.000 0.251 451 P C 0.266 177.249 177.300 -0.529 0.000 1.198 451 P CA 0.756 63.584 63.100 -0.454 0.000 0.847 451 P CB 0.515 31.896 31.700 -0.531 0.000 1.082 452 H N -1.347 117.591 119.070 -0.220 0.000 2.326 452 H HA 0.347 4.903 4.556 0.000 0.000 0.272 452 H C 0.373 175.572 175.328 -0.215 0.000 0.949 452 H CA 0.230 56.182 56.048 -0.160 0.000 1.175 452 H CB 0.291 29.985 29.762 -0.113 0.000 1.462 452 H HN 0.047 nan 8.280 nan 0.000 0.514 453 F N -1.465 118.338 119.950 -0.246 0.000 2.685 453 F HA 0.704 5.231 4.527 0.000 0.000 0.315 453 F C -1.700 174.001 175.800 -0.166 0.000 1.126 453 F CA -1.431 56.419 58.000 -0.250 0.000 0.950 453 F CB 1.361 40.152 39.000 -0.348 0.000 1.360 453 F HN -0.296 nan 8.300 nan 0.000 0.469 454 V N 1.826 121.772 119.914 0.054 0.000 2.760 454 V HA 0.685 4.805 4.120 0.000 0.000 0.309 454 V C -1.171 174.975 176.094 0.087 0.000 1.077 454 V CA -0.763 61.533 62.300 -0.007 0.000 0.910 454 V CB 2.018 33.811 31.823 -0.050 0.000 1.008 454 V HN 0.805 nan 8.190 nan 0.000 0.424 455 V N 5.595 125.554 119.914 0.075 0.000 2.588 455 V HA 0.669 4.790 4.120 0.000 0.000 0.304 455 V C -0.361 175.747 176.094 0.022 0.000 1.042 455 V CA -0.419 61.921 62.300 0.066 0.000 0.877 455 V CB 1.807 33.688 31.823 0.096 0.000 0.996 455 V HN 0.894 nan 8.190 nan 0.000 0.425 456 M N 2.609 122.213 119.600 0.006 0.000 2.550 456 M HA 0.818 5.298 4.480 0.000 0.000 0.292 456 M C 0.236 176.530 176.300 -0.010 0.000 1.221 456 M CA -0.238 55.054 55.300 -0.012 0.000 0.873 456 M CB 2.449 35.019 32.600 -0.050 0.000 1.727 456 M HN 0.995 nan 8.290 nan 0.000 0.459 457 G N 0.731 109.532 108.800 0.002 0.000 2.755 457 G HA2 0.317 4.277 3.960 0.000 0.000 0.686 457 G HA3 0.317 4.277 3.960 0.000 0.000 0.686 457 G C 0.139 175.049 174.900 0.016 0.000 1.427 457 G CA -0.117 44.988 45.100 0.009 0.000 0.873 457 G HN 1.697 nan 8.290 nan 0.000 0.580 458 G N -0.514 108.299 108.800 0.022 0.000 2.574 458 G HA2 0.260 4.220 3.960 0.000 0.000 0.282 458 G HA3 0.260 4.220 3.960 0.000 0.000 0.282 458 G C 0.814 175.727 174.900 0.022 0.000 1.257 458 G CA 1.461 46.574 45.100 0.021 0.000 0.956 458 G HN 2.881 nan 8.290 nan 0.000 0.560 459 T N -2.274 112.291 114.554 0.019 0.000 2.747 459 T HA 0.549 4.899 4.350 0.000 0.000 0.301 459 T C 1.555 176.267 174.700 0.019 0.000 0.952 459 T CA 0.857 62.968 62.100 0.019 0.000 0.983 459 T CB 1.005 69.883 68.868 0.015 0.000 0.930 459 T HN 1.678 nan 8.240 nan 0.000 0.494 460 T N 0.965 115.534 114.554 0.024 0.000 2.896 460 T HA -0.020 4.330 4.350 0.000 0.000 0.263 460 T C 1.488 176.205 174.700 0.030 0.000 1.050 460 T CA 0.489 62.605 62.100 0.028 0.000 1.140 460 T CB -0.303 68.584 68.868 0.032 0.000 0.877 460 T HN 0.511 nan 8.240 nan 0.000 0.457 461 E N 2.527 122.743 120.200 0.026 0.000 2.049 461 E HA -0.025 4.325 4.350 0.000 0.000 0.198 461 E C -0.407 176.205 176.600 0.019 0.000 1.007 461 E CA 1.625 58.040 56.400 0.026 0.000 0.809 461 E CB -1.499 28.214 29.700 0.021 0.000 0.749 461 E HN 0.462 nan 8.360 nan 0.000 0.450 462 P HA -0.135 nan 4.420 nan 0.000 0.218 462 P C 0.972 178.268 177.300 -0.007 0.000 1.148 462 P CA 1.243 64.344 63.100 0.003 0.000 0.822 462 P CB 0.034 31.735 31.700 0.002 0.000 0.784 463 I N -1.543 119.025 120.570 -0.004 0.000 2.585 463 I HA -0.041 4.129 4.170 0.000 0.000 0.254 463 I C 2.324 178.419 176.117 -0.036 0.000 1.129 463 I CA 0.842 62.130 61.300 -0.021 0.000 1.455 463 I CB -0.853 37.141 38.000 -0.009 0.000 1.111 463 I HN -0.137 nan 8.210 nan 0.000 0.433 464 A N 1.680 124.514 122.820 0.022 0.000 1.902 464 A HA -0.205 4.115 4.320 0.000 0.000 0.217 464 A C 2.047 179.651 177.584 0.033 0.000 1.181 464 A CA 2.013 54.105 52.037 0.090 0.000 0.623 464 A CB -0.664 18.424 19.000 0.147 0.000 0.818 464 A HN 0.393 nan 8.150 nan 0.000 0.443 465 N N 0.637 119.347 118.700 0.017 0.000 2.106 465 N HA -0.084 4.656 4.740 0.000 0.000 0.188 465 N C 1.909 177.397 175.510 -0.038 0.000 1.029 465 N CA 1.680 54.733 53.050 0.004 0.000 0.848 465 N CB -0.819 37.673 38.487 0.007 0.000 1.007 465 N HN 0.444 nan 8.380 nan 0.000 0.423 466 A N 1.423 124.211 122.820 -0.054 0.000 1.927 466 A HA -0.152 4.168 4.320 0.000 0.000 0.220 466 A C 2.350 179.859 177.584 -0.126 0.000 1.185 466 A CA 1.280 53.273 52.037 -0.073 0.000 0.639 466 A CB -0.875 18.085 19.000 -0.065 0.000 0.820 466 A HN 0.246 nan 8.150 nan 0.000 0.451 467 L N -1.397 119.684 121.223 -0.236 0.000 2.044 467 L HA -0.163 4.177 4.340 0.000 0.000 0.205 467 L C 2.565 179.236 176.870 -0.333 0.000 1.075 467 L CA 1.655 56.237 54.840 -0.430 0.000 0.747 467 L CB -0.528 40.934 42.059 -0.995 0.000 0.903 467 L HN 0.341 nan 8.230 nan 0.000 0.435 468 K N 0.265 120.533 120.400 -0.220 0.000 2.127 468 K HA -0.282 4.038 4.320 0.000 0.000 0.212 468 K C 1.961 178.572 176.600 0.019 0.000 1.050 468 K CA 2.431 58.728 56.287 0.017 0.000 0.929 468 K CB -0.146 32.409 32.500 0.091 0.000 0.715 468 K HN 0.558 nan 8.250 nan 0.000 0.457 469 E N -0.326 119.864 120.200 -0.017 0.000 2.140 469 E HA -0.068 4.282 4.350 0.000 0.000 0.191 469 E C 1.488 178.077 176.600 -0.019 0.000 0.973 469 E CA 1.173 57.567 56.400 -0.010 0.000 0.829 469 E CB 0.058 29.749 29.700 -0.015 0.000 0.781 469 E HN 0.188 nan 8.360 nan 0.000 0.466 470 S N -0.369 115.311 115.700 -0.034 0.000 2.605 470 S HA 0.004 4.474 4.470 0.000 0.000 0.217 470 S C 0.008 174.600 174.600 -0.012 0.000 0.958 470 S CA -0.721 57.458 58.200 -0.035 0.000 0.919 470 S CB -0.458 62.713 63.200 -0.047 0.000 0.780 470 S HN 0.377 nan 8.310 nan 0.000 0.507 471 Y N 2.849 123.064 120.300 -0.142 0.000 2.425 471 Y HA 0.600 5.150 4.550 0.000 0.000 0.347 471 Y C -0.086 175.760 175.900 -0.089 0.000 0.976 471 Y CA -1.600 56.417 58.100 -0.139 0.000 1.190 471 Y CB 0.202 38.548 38.460 -0.190 0.000 1.136 471 Y HN 0.280 nan 8.280 nan 0.000 0.517 472 A N 6.630 129.096 122.820 -0.591 0.000 2.249 472 A HA 0.378 4.698 4.320 0.000 0.000 0.314 472 A C -0.362 176.711 177.584 -0.851 0.000 1.290 472 A CA -0.813 50.876 52.037 -0.580 0.000 0.893 472 A CB -0.043 18.791 19.000 -0.277 0.000 1.165 472 A HN 0.840 nan 8.150 nan 0.000 0.530 473 E N 2.245 121.980 120.200 -0.775 0.000 2.338 473 E HA 0.282 4.632 4.350 0.000 0.000 0.272 473 E C -0.280 176.238 176.600 -0.138 0.000 1.029 473 E CA -0.164 55.991 56.400 -0.408 0.000 0.872 473 E CB 0.061 29.727 29.700 -0.058 0.000 1.015 473 E HN 0.641 nan 8.360 nan 0.000 0.417 474 N N 0.654 119.349 118.700 -0.008 0.000 2.869 474 N HA -0.179 4.561 4.740 0.000 0.000 0.249 474 N C -0.882 174.645 175.510 0.028 0.000 1.104 474 N CA 0.705 53.778 53.050 0.038 0.000 0.760 474 N CB -1.344 37.151 38.487 0.013 0.000 1.108 474 N HN 0.750 nan 8.380 nan 0.000 0.555 475 A N 0.198 123.023 122.820 0.009 0.000 2.448 475 A HA 0.493 4.813 4.320 0.000 0.000 0.239 475 A C 1.113 178.705 177.584 0.014 0.000 1.080 475 A CA 0.464 52.488 52.037 -0.021 0.000 0.779 475 A CB 0.242 19.209 19.000 -0.056 0.000 1.026 475 A HN 0.676 nan 8.150 nan 0.000 0.499 476 S N 0.732 116.404 115.700 -0.047 0.000 2.606 476 S HA 0.164 4.634 4.470 0.000 0.000 0.257 476 S C 1.150 175.571 174.600 -0.299 0.000 1.327 476 S CA 0.269 58.418 58.200 -0.085 0.000 0.984 476 S CB 0.236 63.395 63.200 -0.069 0.000 0.941 476 S HN 1.228 nan 8.310 nan 0.000 0.576 477 L N 1.378 122.344 121.223 -0.428 0.000 1.976 477 L HA 0.005 4.345 4.340 0.000 0.000 0.209 477 L C 2.902 179.560 176.870 -0.353 0.000 1.071 477 L CA 2.794 57.228 54.840 -0.676 0.000 0.746 477 L CB -1.664 40.125 42.059 -0.449 0.000 0.890 477 L HN 1.059 nan 8.230 nan 0.000 0.432 478 T N -1.539 112.893 114.554 -0.203 0.000 2.849 478 T HA -0.175 4.175 4.350 0.000 0.000 0.270 478 T C 1.560 176.191 174.700 -0.115 0.000 1.066 478 T CA 1.679 63.702 62.100 -0.130 0.000 1.130 478 T CB -0.380 68.437 68.868 -0.085 0.000 0.864 478 T HN 0.461 nan 8.240 nan 0.000 0.481 479 D N 1.022 121.347 120.400 -0.125 0.000 2.084 479 D HA 0.067 4.707 4.640 0.000 0.000 0.199 479 D C 2.508 178.752 176.300 -0.094 0.000 0.981 479 D CA 1.459 55.401 54.000 -0.096 0.000 0.841 479 D CB -0.873 39.874 40.800 -0.088 0.000 0.997 479 D HN 0.502 nan 8.370 nan 0.000 0.454 480 A N 0.960 123.708 122.820 -0.120 0.000 1.986 480 A HA -0.190 4.130 4.320 0.000 0.000 0.220 480 A C 2.160 179.705 177.584 -0.066 0.000 1.171 480 A CA 1.242 53.236 52.037 -0.072 0.000 0.640 480 A CB -0.754 18.196 19.000 -0.083 0.000 0.811 480 A HN 0.250 nan 8.150 nan 0.000 0.451 481 L N -0.140 121.021 121.223 -0.103 0.000 2.046 481 L HA -0.147 4.193 4.340 0.000 0.000 0.208 481 L C 2.455 179.297 176.870 -0.046 0.000 1.077 481 L CA 1.940 56.738 54.840 -0.070 0.000 0.747 481 L CB -0.579 41.431 42.059 -0.081 0.000 0.896 481 L HN 0.365 nan 8.230 nan 0.000 0.432 482 R N -0.360 120.109 120.500 -0.051 0.000 2.062 482 R HA -0.103 4.237 4.340 0.000 0.000 0.231 482 R C 2.294 178.573 176.300 -0.036 0.000 1.136 482 R CA 1.898 57.974 56.100 -0.040 0.000 0.948 482 R CB -0.685 29.590 30.300 -0.041 0.000 0.845 482 R HN 0.400 nan 8.270 nan 0.000 0.430 483 I N 1.123 121.671 120.570 -0.037 0.000 2.185 483 I HA -0.338 3.832 4.170 0.000 0.000 0.246 483 I C 2.694 178.787 176.117 -0.041 0.000 1.088 483 I CA 1.589 62.869 61.300 -0.034 0.000 1.347 483 I CB -0.573 37.418 38.000 -0.015 0.000 1.041 483 I HN 0.217 nan 8.210 nan 0.000 0.415 484 A N 0.490 123.291 122.820 -0.032 0.000 1.855 484 A HA -0.113 4.207 4.320 0.000 0.000 0.215 484 A C 2.427 179.995 177.584 -0.026 0.000 1.191 484 A CA 1.608 53.625 52.037 -0.032 0.000 0.613 484 A CB -0.989 18.002 19.000 -0.014 0.000 0.829 484 A HN 0.214 nan 8.150 nan 0.000 0.442 485 V N 0.132 120.034 119.914 -0.020 0.000 2.469 485 V HA -0.260 3.860 4.120 0.000 0.000 0.251 485 V C 2.991 179.074 176.094 -0.019 0.000 1.064 485 V CA 1.859 64.151 62.300 -0.014 0.000 1.066 485 V CB -1.315 30.501 31.823 -0.012 0.000 0.667 485 V HN 0.631 nan 8.190 nan 0.000 0.461 486 A N 0.376 123.181 122.820 -0.027 0.000 1.835 486 A HA -0.147 4.173 4.320 0.000 0.000 0.215 486 A C 2.468 180.032 177.584 -0.033 0.000 1.199 486 A CA 2.173 54.192 52.037 -0.029 0.000 0.615 486 A CB -1.124 17.856 19.000 -0.034 0.000 0.838 486 A HN 0.595 nan 8.150 nan 0.000 0.444 487 A N -0.773 122.019 122.820 -0.048 0.000 2.032 487 A HA -0.086 4.234 4.320 0.000 0.000 0.221 487 A C 2.125 179.686 177.584 -0.038 0.000 1.165 487 A CA 1.565 53.567 52.037 -0.058 0.000 0.645 487 A CB -0.579 18.360 19.000 -0.102 0.000 0.807 487 A HN 0.505 nan 8.150 nan 0.000 0.453 488 L N -1.256 119.952 121.223 -0.026 0.000 2.217 488 L HA -0.122 4.218 4.340 0.000 0.000 0.211 488 L C 2.747 179.612 176.870 -0.009 0.000 1.107 488 L CA 0.720 55.553 54.840 -0.012 0.000 0.783 488 L CB -0.403 41.654 42.059 -0.004 0.000 0.919 488 L HN 0.431 nan 8.230 nan 0.000 0.442 489 R N 0.414 120.907 120.500 -0.012 0.000 2.103 489 R HA -0.121 4.219 4.340 0.000 0.000 0.242 489 R C 1.354 177.649 176.300 -0.007 0.000 1.142 489 R CA 0.897 56.992 56.100 -0.009 0.000 0.960 489 R CB -0.691 29.603 30.300 -0.011 0.000 0.858 489 R HN 0.302 nan 8.270 nan 0.000 0.439 506 A N 0.250 123.076 122.820 0.011 0.000 2.508 506 A HA 0.655 4.975 4.320 0.000 0.000 0.257 506 A C 1.365 178.958 177.584 0.015 0.000 1.226 506 A CA 0.887 52.931 52.037 0.013 0.000 0.947 506 A CB 0.259 19.265 19.000 0.010 0.000 1.079 506 A HN 0.577 nan 8.150 nan 0.000 0.531 507 S N 0.139 115.848 115.700 0.015 0.000 2.582 507 S HA 0.441 4.911 4.470 0.000 0.000 0.234 507 S C -0.027 174.588 174.600 0.024 0.000 0.961 507 S CA -0.059 58.152 58.200 0.017 0.000 0.953 507 S CB -0.276 62.932 63.200 0.014 0.000 0.800 507 S HN 0.444 nan 8.310 nan 0.000 0.471 508 L N 1.471 122.711 121.223 0.027 0.000 2.362 508 L HA 0.532 4.872 4.340 0.000 0.000 0.271 508 L C -0.279 176.619 176.870 0.047 0.000 1.002 508 L CA -0.450 54.411 54.840 0.036 0.000 0.818 508 L CB 2.317 44.394 42.059 0.030 0.000 1.298 508 L HN 0.090 nan 8.230 nan 0.000 0.420 509 E N 2.235 122.473 120.200 0.062 0.000 2.129 509 E HA 0.536 4.886 4.350 0.000 0.000 0.268 509 E C -1.652 175.003 176.600 0.092 0.000 0.900 509 E CA -0.506 55.943 56.400 0.080 0.000 0.755 509 E CB 1.865 31.624 29.700 0.098 0.000 1.117 509 E HN 0.275 nan 8.360 nan 0.000 0.410 510 V N 2.435 122.399 119.914 0.082 0.000 2.680 510 V HA 0.904 5.025 4.120 0.000 0.000 0.309 510 V C -0.484 175.652 176.094 0.070 0.000 1.052 510 V CA -0.582 61.770 62.300 0.086 0.000 0.908 510 V CB 1.634 33.488 31.823 0.052 0.000 1.001 510 V HN 0.809 nan 8.190 nan 0.000 0.431 511 A N 2.976 125.851 122.820 0.093 0.000 2.608 511 A HA 0.933 5.253 4.320 0.000 0.000 0.292 511 A C -1.194 176.433 177.584 0.073 0.000 1.066 511 A CA -0.323 51.691 52.037 -0.039 0.000 0.676 511 A CB 2.099 21.005 19.000 -0.158 0.000 1.277 511 A HN 1.793 nan 8.150 nan 0.000 0.413 512 V N -1.187 118.686 119.914 -0.069 0.000 2.925 512 V HA 0.842 4.962 4.120 0.000 0.000 0.311 512 V C -1.286 174.837 176.094 0.048 0.000 1.104 512 V CA -0.918 61.431 62.300 0.081 0.000 0.954 512 V CB 1.710 33.611 31.823 0.130 0.000 1.022 512 V HN 0.988 nan 8.190 nan 0.000 0.427 513 L N 3.263 124.572 121.223 0.144 0.000 2.270 513 L HA 0.598 4.938 4.340 0.000 0.000 0.286 513 L C -0.305 176.599 176.870 0.057 0.000 1.059 513 L CA 0.339 55.280 54.840 0.169 0.000 0.839 513 L CB 0.173 42.363 42.059 0.218 0.000 1.221 513 L HN 0.920 nan 8.230 nan 0.000 0.431 514 D N 3.088 123.527 120.400 0.065 0.000 2.280 514 D HA 0.374 5.014 4.640 0.000 0.000 0.243 514 D C 0.634 176.962 176.300 0.047 0.000 1.129 514 D CA -0.012 54.014 54.000 0.044 0.000 0.848 514 D CB 1.921 42.765 40.800 0.074 0.000 1.107 514 D HN 0.584 nan 8.370 nan 0.000 0.471 515 A N 3.980 126.799 122.820 -0.002 0.000 2.251 515 A HA -0.042 4.278 4.320 0.000 0.000 0.209 515 A C 1.654 179.268 177.584 0.051 0.000 1.187 515 A CA 0.129 52.173 52.037 0.012 0.000 0.823 515 A CB -0.154 18.816 19.000 -0.050 0.000 0.846 515 A HN 0.495 nan 8.150 nan 0.000 0.486 516 N N 0.139 118.884 118.700 0.075 0.000 2.463 516 N HA 0.009 4.750 4.740 0.000 0.000 0.181 516 N C 0.314 175.996 175.510 0.287 0.000 1.078 516 N CA 0.221 53.347 53.050 0.127 0.000 0.902 516 N CB -0.005 38.541 38.487 0.099 0.000 0.970 516 N HN 0.180 nan 8.380 nan 0.000 0.451 517 R N 0.683 121.320 120.500 0.228 0.000 2.438 517 R HA 0.134 4.474 4.340 0.000 0.000 0.287 517 R C -1.562 174.886 176.300 0.248 0.000 1.077 517 R CA -1.525 54.691 56.100 0.193 0.000 1.034 517 R CB 0.174 30.551 30.300 0.127 0.000 0.993 517 R HN 0.114 nan 8.270 nan 0.000 0.459 518 P HA -0.065 nan 4.420 nan 0.000 0.216 518 P C 0.875 178.173 177.300 -0.003 0.000 1.153 518 P CA 1.323 64.272 63.100 -0.253 0.000 0.848 518 P CB 0.415 31.894 31.700 -0.369 0.000 0.787 519 R N -2.104 118.415 120.500 0.031 0.000 2.789 519 R HA 0.232 4.572 4.340 0.000 0.000 0.166 519 R C 0.404 176.754 176.300 0.083 0.000 0.957 519 R CA -0.114 56.030 56.100 0.072 0.000 1.084 519 R CB 0.644 30.968 30.300 0.040 0.000 1.312 519 R HN -0.128 nan 8.270 nan 0.000 0.546 520 R N 1.190 121.730 120.500 0.066 0.000 2.235 520 R HA 0.278 4.618 4.340 0.000 0.000 0.338 520 R C 0.364 176.736 176.300 0.120 0.000 1.087 520 R CA 0.108 56.257 56.100 0.083 0.000 0.948 520 R CB 1.606 31.943 30.300 0.062 0.000 1.099 520 R HN 0.347 nan 8.270 nan 0.000 0.483 521 A N 4.578 127.484 122.820 0.142 0.000 1.930 521 A HA -0.129 4.191 4.320 0.000 0.000 0.217 521 A C 0.720 178.421 177.584 0.195 0.000 1.175 521 A CA 0.600 52.729 52.037 0.154 0.000 0.627 521 A CB -0.154 18.930 19.000 0.139 0.000 0.815 521 A HN 0.630 nan 8.150 nan 0.000 0.443 522 F N 0.799 120.808 119.950 0.099 0.000 2.607 522 F HA 0.337 4.864 4.527 0.000 0.000 0.374 522 F C 0.838 176.697 175.800 0.099 0.000 1.104 522 F CA 0.564 58.632 58.000 0.114 0.000 1.296 522 F CB 0.337 39.394 39.000 0.095 0.000 1.085 522 F HN 0.181 nan 8.300 nan 0.000 0.584 523 R N 6.270 126.490 120.500 -0.468 0.000 2.523 523 R HA 0.286 4.626 4.340 0.000 0.000 0.278 523 R C -1.339 174.731 176.300 -0.382 0.000 1.150 523 R CA -0.785 55.171 56.100 -0.240 0.000 0.987 523 R CB 1.278 31.534 30.300 -0.072 0.000 1.232 523 R HN 0.773 nan 8.270 nan 0.000 0.424 524 R N 4.571 124.953 120.500 -0.196 0.000 2.349 524 R HA 0.428 4.768 4.340 0.000 0.000 0.299 524 R C -0.024 176.255 176.300 -0.035 0.000 1.027 524 R CA -0.454 55.581 56.100 -0.109 0.000 0.958 524 R CB 1.088 31.415 30.300 0.045 0.000 1.047 524 R HN 0.407 nan 8.270 nan 0.000 0.468 525 I N 2.400 122.957 120.570 -0.021 0.000 2.312 525 I HA 0.288 4.458 4.170 0.000 0.000 0.290 525 I C -0.101 176.025 176.117 0.015 0.000 1.008 525 I CA -0.151 61.149 61.300 -0.001 0.000 1.226 525 I CB 1.656 39.655 38.000 -0.003 0.000 1.371 525 I HN 0.557 nan 8.210 nan 0.000 0.468 526 T N 3.021 117.585 114.554 0.018 0.000 2.841 526 T HA 0.691 5.041 4.350 0.000 0.000 0.296 526 T C 0.393 175.104 174.700 0.018 0.000 1.166 526 T CA 0.135 62.249 62.100 0.023 0.000 1.007 526 T CB 1.845 70.732 68.868 0.032 0.000 1.253 526 T HN 1.003 nan 8.240 nan 0.000 0.511 527 G N 2.034 110.845 108.800 0.017 0.000 2.583 527 G HA2 -0.350 3.610 3.960 0.000 0.000 0.292 527 G HA3 -0.350 3.610 3.960 0.000 0.000 0.292 527 G C 1.404 176.310 174.900 0.010 0.000 1.203 527 G CA 1.543 46.651 45.100 0.014 0.000 0.987 527 G HN 1.563 nan 8.290 nan 0.000 0.554 528 S N 0.433 116.138 115.700 0.009 0.000 2.368 528 S HA 0.131 4.601 4.470 0.000 0.000 0.225 528 S C 2.723 177.325 174.600 0.004 0.000 1.030 528 S CA 2.655 60.858 58.200 0.006 0.000 0.999 528 S CB -0.806 62.397 63.200 0.006 0.000 0.844 528 S HN 2.078 nan 8.310 nan 0.000 0.459 529 A N 1.971 124.794 122.820 0.005 0.000 1.902 529 A HA 0.066 4.386 4.320 0.000 0.000 0.217 529 A C 2.243 179.827 177.584 -0.001 0.000 1.181 529 A CA 1.588 53.627 52.037 0.002 0.000 0.623 529 A CB -0.894 18.109 19.000 0.005 0.000 0.818 529 A HN 0.523 nan 8.150 nan 0.000 0.443 530 L N -0.196 121.028 121.223 0.002 0.000 2.046 530 L HA -0.179 4.161 4.340 0.000 0.000 0.208 530 L C 2.411 179.280 176.870 -0.002 0.000 1.077 530 L CA 2.679 57.520 54.840 0.001 0.000 0.747 530 L CB -0.919 41.145 42.059 0.008 0.000 0.896 530 L HN 0.579 nan 8.230 nan 0.000 0.432 531 Q N -0.874 118.926 119.800 0.000 0.000 2.084 531 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 531 Q C 2.157 178.154 176.000 -0.005 0.000 0.978 531 Q CA 1.764 57.566 55.803 -0.001 0.000 0.844 531 Q CB -0.198 28.540 28.738 0.001 0.000 0.898 531 Q HN 0.674 nan 8.270 nan 0.000 0.426 532 A N 0.118 122.935 122.820 -0.005 0.000 1.902 532 A HA -0.169 4.151 4.320 0.000 0.000 0.217 532 A C 1.888 179.464 177.584 -0.014 0.000 1.181 532 A CA 1.165 53.197 52.037 -0.008 0.000 0.623 532 A CB -0.548 18.448 19.000 -0.006 0.000 0.818 532 A HN 0.391 nan 8.150 nan 0.000 0.443 533 L N -0.462 120.752 121.223 -0.016 0.000 2.131 533 L HA -0.038 4.302 4.340 0.000 0.000 0.210 533 L C 1.312 178.166 176.870 -0.027 0.000 1.092 533 L CA 0.918 55.743 54.840 -0.026 0.000 0.759 533 L CB -0.840 41.200 42.059 -0.031 0.000 0.903 533 L HN 0.318 nan 8.230 nan 0.000 0.435 534 L N 0.000 121.211 121.223 -0.019 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 42.052 42.059 -0.012 0.000 0.961 534 L HN 0.000 nan 8.230 nan 0.000 0.502