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_s 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 0.000 176.616 176.600 0.027 0.000 1.382 310 E CA 0.000 56.418 56.400 0.031 0.000 0.976 310 E CB 0.000 29.715 29.700 0.024 0.000 0.812 311 Q N 0.499 120.308 119.800 0.015 0.000 1.990 311 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 311 Q C 2.034 178.035 176.000 0.003 0.000 0.980 311 Q CA 1.917 57.726 55.803 0.010 0.000 0.832 311 Q CB -0.234 28.506 28.738 0.003 0.000 0.897 311 Q HN 0.600 nan 8.270 nan 0.000 0.427 312 A N 0.182 122.998 122.820 -0.008 0.000 2.042 312 A HA -0.237 4.083 4.320 -0.000 0.000 0.222 312 A C 1.879 179.438 177.584 -0.042 0.000 1.167 312 A CA 1.876 53.893 52.037 -0.033 0.000 0.649 312 A CB -0.398 18.578 19.000 -0.040 0.000 0.809 312 A HN 0.496 nan 8.150 nan 0.000 0.457 313 M N -2.055 117.550 119.600 0.008 0.000 2.534 313 M HA 0.172 4.652 4.480 -0.000 0.000 0.263 313 M C 1.975 178.352 176.300 0.127 0.000 1.152 313 M CA 0.871 56.205 55.300 0.055 0.000 1.145 313 M CB 0.224 32.894 32.600 0.116 0.000 1.333 313 M HN 0.332 nan 8.290 nan 0.000 0.477 314 R N -0.872 119.682 120.500 0.090 0.000 2.140 314 R HA 0.030 4.370 4.340 -0.000 0.000 0.213 314 R C 1.960 178.302 176.300 0.070 0.000 1.059 314 R CA 0.825 56.986 56.100 0.102 0.000 1.000 314 R CB -0.127 30.216 30.300 0.071 0.000 0.910 314 R HN 0.406 nan 8.270 nan 0.000 0.455 315 E N 1.262 121.481 120.200 0.032 0.000 2.038 315 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 315 E C 1.902 178.500 176.600 -0.003 0.000 1.000 315 E CA 1.338 57.742 56.400 0.007 0.000 0.803 315 E CB 0.165 29.859 29.700 -0.011 0.000 0.750 315 E HN 0.223 nan 8.360 nan 0.000 0.448 316 R N 0.028 120.509 120.500 -0.031 0.000 2.083 316 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 316 R C 2.670 179.010 176.300 0.066 0.000 1.137 316 R CA 1.428 57.484 56.100 -0.072 0.000 0.951 316 R CB -0.619 29.486 30.300 -0.324 0.000 0.851 316 R HN 0.052 nan 8.270 nan 0.000 0.434 317 S N 0.268 116.111 115.700 0.239 0.000 2.420 317 S HA -0.162 4.308 4.470 -0.000 0.000 0.237 317 S C 1.733 176.325 174.600 -0.013 0.000 1.023 317 S CA 1.253 59.622 58.200 0.281 0.000 0.991 317 S CB -0.077 63.351 63.200 0.381 0.000 0.792 317 S HN 0.239 nan 8.310 nan 0.000 0.488 318 E N 0.748 120.950 120.200 0.003 0.000 2.033 318 E HA -0.015 4.335 4.350 -0.000 0.000 0.189 318 E C 2.094 178.649 176.600 -0.075 0.000 0.979 318 E CA 0.682 57.063 56.400 -0.032 0.000 0.802 318 E CB -0.852 28.847 29.700 -0.002 0.000 0.763 318 E HN 0.461 nan 8.360 nan 0.000 0.449 319 L N 1.171 122.359 121.223 -0.058 0.000 2.021 319 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 319 L C 2.169 178.980 176.870 -0.098 0.000 1.074 319 L CA 2.520 57.324 54.840 -0.059 0.000 0.760 319 L CB -0.713 41.322 42.059 -0.041 0.000 0.889 319 L HN 0.095 nan 8.230 nan 0.000 0.433 320 A N -0.663 122.052 122.820 -0.175 0.000 1.845 320 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 320 A C 2.541 179.914 177.584 -0.351 0.000 1.195 320 A CA 1.830 53.691 52.037 -0.293 0.000 0.616 320 A CB -0.786 17.880 19.000 -0.557 0.000 0.832 320 A HN 0.489 nan 8.150 nan 0.000 0.443 321 R N -0.182 120.029 120.500 -0.481 0.000 2.159 321 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 321 R C 2.053 178.302 176.300 -0.085 0.000 1.131 321 R CA 1.703 57.659 56.100 -0.240 0.000 0.982 321 R CB -0.185 30.044 30.300 -0.118 0.000 0.868 321 R HN 0.568 nan 8.270 nan 0.000 0.453 322 K N -1.077 119.275 120.400 -0.080 0.000 1.991 322 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 322 K C 2.075 178.662 176.600 -0.021 0.000 1.045 322 K CA 1.250 57.517 56.287 -0.035 0.000 0.937 322 K CB -0.372 32.111 32.500 -0.029 0.000 0.720 322 K HN 0.271 nan 8.250 nan 0.000 0.438 323 G N 1.605 110.388 108.800 -0.027 0.000 2.475 323 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 323 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 323 G C 1.470 176.379 174.900 0.015 0.000 1.125 323 G CA 0.886 45.983 45.100 -0.003 0.000 0.755 323 G HN 0.171 nan 8.290 nan 0.000 0.565 324 I N 0.956 121.532 120.570 0.009 0.000 2.406 324 I HA -0.027 4.143 4.170 -0.000 0.000 0.249 324 I C 3.047 179.181 176.117 0.028 0.000 1.122 324 I CA 0.763 62.082 61.300 0.033 0.000 1.431 324 I CB -0.083 37.949 38.000 0.052 0.000 1.087 324 I HN 0.220 nan 8.210 nan 0.000 0.424 325 A N 0.691 123.523 122.820 0.019 0.000 2.209 325 A HA -0.051 4.269 4.320 -0.000 0.000 0.212 325 A C 2.098 179.693 177.584 0.018 0.000 1.158 325 A CA 0.871 52.920 52.037 0.020 0.000 0.742 325 A CB -0.452 18.558 19.000 0.016 0.000 0.790 325 A HN 0.357 nan 8.150 nan 0.000 0.472 326 R N -0.918 119.593 120.500 0.020 0.000 2.334 326 R HA 0.391 4.731 4.340 -0.000 0.000 0.212 326 R C 0.743 177.060 176.300 0.029 0.000 0.897 326 R CA 0.474 56.587 56.100 0.021 0.000 1.056 326 R CB 0.299 30.610 30.300 0.018 0.000 1.046 326 R HN 0.398 nan 8.270 nan 0.000 0.513 327 A N 1.178 124.020 122.820 0.036 0.000 2.252 327 A HA 0.398 4.718 4.320 -0.000 0.000 0.305 327 A C -0.304 177.300 177.584 0.034 0.000 1.097 327 A CA -0.662 51.402 52.037 0.046 0.000 0.849 327 A CB 0.577 19.617 19.000 0.067 0.000 1.142 327 A HN -0.078 nan 8.150 nan 0.000 0.499 328 K N 0.954 121.377 120.400 0.038 0.000 2.355 328 K HA 0.240 4.560 4.320 -0.000 0.000 0.270 328 K C 0.082 176.689 176.600 0.013 0.000 1.003 328 K CA 0.185 56.488 56.287 0.027 0.000 0.957 328 K CB 0.458 32.979 32.500 0.035 0.000 0.939 328 K HN 0.589 nan 8.250 nan 0.000 0.482 329 S N 0.599 116.306 115.700 0.011 0.000 2.601 329 S HA 0.421 4.891 4.470 -0.000 0.000 0.271 329 S C -0.040 174.563 174.600 0.005 0.000 1.305 329 S CA -0.846 57.358 58.200 0.006 0.000 1.022 329 S CB 1.107 64.314 63.200 0.011 0.000 0.940 329 S HN 0.309 nan 8.310 nan 0.000 0.525 330 V N 2.033 121.947 119.914 0.001 0.000 2.971 330 V HA 0.603 4.723 4.120 -0.000 0.000 0.309 330 V C -0.861 175.254 176.094 0.036 0.000 1.130 330 V CA -0.644 61.665 62.300 0.014 0.000 0.964 330 V CB 2.175 33.983 31.823 -0.024 0.000 1.029 330 V HN 0.649 nan 8.190 nan 0.000 0.427 331 V N 2.169 122.123 119.914 0.066 0.000 2.760 331 V HA 0.913 5.033 4.120 -0.000 0.000 0.309 331 V C -0.261 175.883 176.094 0.085 0.000 1.077 331 V CA -0.430 61.910 62.300 0.066 0.000 0.910 331 V CB 2.060 33.905 31.823 0.037 0.000 1.008 331 V HN 1.103 nan 8.190 nan 0.000 0.424 332 A N 5.825 128.671 122.820 0.043 0.000 2.359 332 A HA 0.975 5.295 4.320 -0.000 0.000 0.303 332 A C -1.039 176.495 177.584 -0.083 0.000 1.066 332 A CA -0.461 51.518 52.037 -0.096 0.000 0.730 332 A CB 1.208 20.159 19.000 -0.083 0.000 1.211 332 A HN 1.065 nan 8.150 nan 0.000 0.439 333 L N -0.153 121.003 121.223 -0.111 0.000 2.376 333 L HA 1.024 5.364 4.340 -0.000 0.000 0.258 333 L C -0.103 176.761 176.870 -0.009 0.000 1.013 333 L CA -1.125 53.710 54.840 -0.009 0.000 0.822 333 L CB 2.109 44.208 42.059 0.066 0.000 1.388 333 L HN 0.685 nan 8.230 nan 0.000 0.413 334 A N 1.226 124.093 122.820 0.080 0.000 2.301 334 A HA 0.791 5.111 4.320 -0.000 0.000 0.312 334 A C -1.073 176.625 177.584 0.190 0.000 1.182 334 A CA -0.358 51.702 52.037 0.038 0.000 0.826 334 A CB 0.503 19.516 19.000 0.022 0.000 1.134 334 A HN 0.812 nan 8.150 nan 0.000 0.501 335 Y N -1.064 119.277 120.300 0.068 0.000 2.665 335 Y HA 0.699 5.249 4.550 0.000 0.000 0.336 335 Y C 0.970 176.883 175.900 0.022 0.000 1.085 335 Y CA -0.687 57.441 58.100 0.046 0.000 1.096 335 Y CB 0.980 39.453 38.460 0.021 0.000 1.301 335 Y HN 0.629 nan 8.280 nan 0.000 0.493 336 A N 1.134 124.142 122.820 0.313 0.000 1.940 336 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 336 A C 2.044 179.721 177.584 0.155 0.000 1.176 336 A CA 2.227 54.365 52.037 0.168 0.000 0.631 336 A CB -1.701 17.382 19.000 0.139 0.000 0.814 336 A HN 1.214 nan 8.150 nan 0.000 0.446 337 G N -1.520 107.606 108.800 0.544 0.000 2.422 337 G HA2 0.328 4.288 3.960 -0.000 0.000 0.218 337 G HA3 0.328 4.288 3.960 -0.000 0.000 0.218 337 G C 0.855 175.642 174.900 -0.189 0.000 1.146 337 G CA 1.247 46.662 45.100 0.524 0.000 0.769 337 G HN 1.501 nan 8.290 nan 0.000 0.547 338 G N -1.981 106.083 108.800 -1.227 0.000 2.404 338 G HA2 0.343 4.303 3.960 -0.000 0.000 0.253 338 G HA3 0.343 4.303 3.960 -0.000 0.000 0.253 338 G C -1.573 172.692 174.900 -1.058 0.000 1.253 338 G CA -0.086 44.538 45.100 -0.794 0.000 0.917 338 G HN 0.499 nan 8.290 nan 0.000 0.480 339 V N 0.712 120.308 119.914 -0.531 0.000 2.539 339 V HA 0.692 4.812 4.120 -0.000 0.000 0.292 339 V C -0.190 175.712 176.094 -0.320 0.000 1.045 339 V CA -0.503 61.544 62.300 -0.422 0.000 0.945 339 V CB 1.372 32.977 31.823 -0.363 0.000 0.993 339 V HN 0.856 nan 8.190 nan 0.000 0.464 340 L N 4.746 125.823 121.223 -0.244 0.000 2.346 340 L HA 0.694 5.034 4.340 -0.000 0.000 0.276 340 L C -1.231 175.455 176.870 -0.306 0.000 1.006 340 L CA 0.034 54.826 54.840 -0.081 0.000 0.817 340 L CB 1.394 43.557 42.059 0.174 0.000 1.272 340 L HN 0.433 nan 8.230 nan 0.000 0.421 341 F N 4.656 124.653 119.950 0.077 0.000 2.444 341 F HA 0.694 5.221 4.527 -0.000 0.000 0.342 341 F C -0.302 175.529 175.800 0.052 0.000 1.121 341 F CA -0.706 57.333 58.000 0.065 0.000 0.997 341 F CB 2.056 41.111 39.000 0.091 0.000 1.130 341 F HN 0.141 nan 8.300 nan 0.000 0.454 342 V N 2.965 123.001 119.914 0.203 0.000 2.524 342 V HA 0.833 4.953 4.120 -0.000 0.000 0.297 342 V C -0.623 175.534 176.094 0.105 0.000 1.035 342 V CA -0.830 61.547 62.300 0.128 0.000 0.867 342 V CB 1.464 33.332 31.823 0.075 0.000 1.004 342 V HN 0.893 nan 8.190 nan 0.000 0.426 343 A N 3.749 126.624 122.820 0.092 0.000 2.414 343 A HA 0.829 5.149 4.320 -0.000 0.000 0.306 343 A C -0.280 177.335 177.584 0.052 0.000 1.054 343 A CA -0.756 51.318 52.037 0.062 0.000 0.724 343 A CB 1.216 20.248 19.000 0.055 0.000 1.267 343 A HN 0.976 nan 8.150 nan 0.000 0.418 344 E N 1.620 121.843 120.200 0.038 0.000 2.290 344 E HA 0.398 4.748 4.350 -0.000 0.000 0.277 344 E C -0.663 175.960 176.600 0.039 0.000 1.035 344 E CA -0.465 55.956 56.400 0.034 0.000 0.873 344 E CB 0.687 30.402 29.700 0.025 0.000 1.029 344 E HN 0.393 nan 8.360 nan 0.000 0.419 345 N N 4.316 123.040 118.700 0.040 0.000 2.599 345 N HA 0.203 4.943 4.740 -0.000 0.000 0.283 345 N C -2.495 173.032 175.510 0.029 0.000 1.160 345 N CA -1.968 51.108 53.050 0.043 0.000 0.869 345 N CB 1.857 40.381 38.487 0.061 0.000 1.448 345 N HN 0.194 nan 8.380 nan 0.000 0.535 346 P HA -0.041 nan 4.420 nan 0.000 0.214 346 P C 0.259 177.561 177.300 0.003 0.000 1.162 346 P CA 0.681 63.787 63.100 0.009 0.000 0.874 346 P CB 0.104 31.806 31.700 0.004 0.000 0.784 347 S N -0.018 115.676 115.700 -0.009 0.000 2.561 347 S HA -0.071 4.399 4.470 -0.000 0.000 0.294 347 S C 1.258 175.853 174.600 -0.008 0.000 1.294 347 S CA -0.109 58.076 58.200 -0.025 0.000 1.055 347 S CB 0.158 63.317 63.200 -0.067 0.000 0.819 347 S HN 0.143 nan 8.310 nan 0.000 0.503 348 R N 1.698 122.193 120.500 -0.009 0.000 2.362 348 R HA 0.241 4.581 4.340 -0.000 0.000 0.227 348 R C 1.173 177.478 176.300 0.009 0.000 0.905 348 R CA 0.577 56.681 56.100 0.007 0.000 1.067 348 R CB -0.048 30.257 30.300 0.007 0.000 1.078 348 R HN 0.556 nan 8.270 nan 0.000 0.516 349 S N -0.024 115.668 115.700 -0.013 0.000 2.589 349 S HA 0.311 4.781 4.470 -0.000 0.000 0.235 349 S C 0.481 175.064 174.600 -0.028 0.000 1.051 349 S CA -0.616 57.577 58.200 -0.011 0.000 0.978 349 S CB 0.283 63.469 63.200 -0.023 0.000 0.929 349 S HN 0.057 nan 8.310 nan 0.000 0.523 350 L N 2.300 123.469 121.223 -0.091 0.000 2.334 350 L HA 0.519 4.859 4.340 -0.000 0.000 0.277 350 L C -0.272 176.620 176.870 0.037 0.000 1.075 350 L CA -0.259 54.459 54.840 -0.202 0.000 0.804 350 L CB 1.118 42.883 42.059 -0.489 0.000 1.174 350 L HN 0.235 nan 8.230 nan 0.000 0.438 351 Q N 2.260 122.216 119.800 0.259 0.000 2.347 351 Q HA 0.328 4.668 4.340 -0.000 0.000 0.271 351 Q C -0.544 175.774 176.000 0.530 0.000 1.064 351 Q CA -0.734 55.266 55.803 0.329 0.000 0.800 351 Q CB 2.913 31.802 28.738 0.252 0.000 1.304 351 Q HN 0.492 nan 8.270 nan 0.000 0.438 352 K N 0.848 121.467 120.400 0.365 0.000 2.354 352 K HA 0.324 4.644 4.320 -0.000 0.000 0.194 352 K C 0.218 176.898 176.600 0.133 0.000 1.038 352 K CA 0.485 56.923 56.287 0.252 0.000 1.052 352 K CB 0.793 33.327 32.500 0.056 0.000 0.861 352 K HN 0.464 nan 8.250 nan 0.000 0.535 353 I N 0.043 120.720 120.570 0.178 0.000 2.569 353 I HA 0.265 4.435 4.170 -0.000 0.000 0.296 353 I C -0.536 175.691 176.117 0.185 0.000 1.028 353 I CA -0.828 60.535 61.300 0.106 0.000 1.082 353 I CB 2.139 40.193 38.000 0.090 0.000 1.264 353 I HN -0.164 nan 8.210 nan 0.000 0.429 354 S N 3.437 119.174 115.700 0.061 0.000 2.567 354 S HA 0.249 4.719 4.470 -0.000 0.000 0.270 354 S C -1.253 172.882 174.600 -0.775 0.000 1.152 354 S CA -0.710 57.312 58.200 -0.296 0.000 0.835 354 S CB 1.855 64.984 63.200 -0.118 0.000 1.115 354 S HN 0.712 nan 8.310 nan 0.000 0.459 355 E N 1.918 121.355 120.200 -1.272 0.000 2.373 355 E HA 0.376 4.726 4.350 -0.000 0.000 0.263 355 E C 0.064 176.491 176.600 -0.289 0.000 1.073 355 E CA -0.264 55.634 56.400 -0.837 0.000 0.894 355 E CB 0.573 29.877 29.700 -0.660 0.000 1.008 355 E HN 0.641 nan 8.360 nan 0.000 0.420 356 L N 2.579 123.765 121.223 -0.061 0.000 2.588 356 L HA 0.274 4.614 4.340 -0.000 0.000 0.194 356 L C -0.033 176.960 176.870 0.206 0.000 1.070 356 L CA -0.104 54.772 54.840 0.061 0.000 0.852 356 L CB 0.422 42.569 42.059 0.145 0.000 1.199 356 L HN 0.590 nan 8.230 nan 0.000 0.486 357 Y N -0.505 119.817 120.300 0.037 0.000 2.896 357 Y HA 0.173 4.723 4.550 -0.000 0.000 0.317 357 Y C 0.536 176.480 175.900 0.073 0.000 1.444 357 Y CA -0.995 57.136 58.100 0.051 0.000 1.084 357 Y CB 0.707 39.207 38.460 0.066 0.000 1.382 357 Y HN -0.059 nan 8.280 nan 0.000 0.471 358 D N 0.240 120.586 120.400 -0.090 0.000 2.177 358 D HA -0.193 4.447 4.640 -0.000 0.000 0.189 358 D C 1.303 177.656 176.300 0.089 0.000 1.002 358 D CA 1.880 55.866 54.000 -0.024 0.000 0.845 358 D CB 0.105 40.910 40.800 0.009 0.000 0.960 358 D HN 0.314 nan 8.370 nan 0.000 0.447 359 R N -0.123 120.441 120.500 0.108 0.000 2.362 359 R HA 0.207 4.547 4.340 -0.000 0.000 0.227 359 R C 0.172 176.555 176.300 0.138 0.000 0.905 359 R CA -0.128 56.008 56.100 0.061 0.000 1.067 359 R CB 0.182 30.402 30.300 -0.134 0.000 1.078 359 R HN 0.201 nan 8.270 nan 0.000 0.516 360 V N -0.862 119.175 119.914 0.205 0.000 2.540 360 V HA 0.893 5.013 4.120 -0.000 0.000 0.302 360 V C -0.249 176.011 176.094 0.278 0.000 1.035 360 V CA -0.627 61.819 62.300 0.244 0.000 0.873 360 V CB 1.750 33.709 31.823 0.226 0.000 0.992 360 V HN 0.214 nan 8.190 nan 0.000 0.428 361 G N 4.400 113.414 108.800 0.357 0.000 2.820 361 G HA2 0.814 4.774 3.960 -0.000 0.000 0.291 361 G HA3 0.814 4.774 3.960 -0.000 0.000 0.291 361 G C -1.553 173.516 174.900 0.282 0.000 1.323 361 G CA -0.739 44.552 45.100 0.318 0.000 1.055 361 G HN 1.357 nan 8.290 nan 0.000 0.520 362 F N -0.242 119.605 119.950 -0.171 0.000 2.605 362 F HA 0.700 5.227 4.527 -0.000 0.000 0.320 362 F C -0.722 174.883 175.800 -0.325 0.000 1.159 362 F CA -0.904 57.011 58.000 -0.143 0.000 0.999 362 F CB 1.425 40.396 39.000 -0.049 0.000 1.258 362 F HN 0.828 nan 8.300 nan 0.000 0.464 363 A N 4.113 126.423 122.820 -0.851 0.000 2.449 363 A HA 1.018 5.338 4.320 -0.000 0.000 0.302 363 A C -1.664 175.367 177.584 -0.921 0.000 1.048 363 A CA -0.167 51.429 52.037 -0.734 0.000 0.708 363 A CB 1.452 20.260 19.000 -0.320 0.000 1.274 363 A HN 1.802 nan 8.150 nan 0.000 0.410 364 A N 0.319 122.649 122.820 -0.817 0.000 2.515 364 A HA 0.987 5.307 4.320 -0.000 0.000 0.296 364 A C -0.353 176.782 177.584 -0.749 0.000 1.094 364 A CA -0.045 51.499 52.037 -0.821 0.000 0.718 364 A CB 1.511 19.956 19.000 -0.926 0.000 1.307 364 A HN 2.513 nan 8.150 nan 0.000 0.408 365 A N -0.314 122.192 122.820 -0.523 0.000 2.454 365 A HA 1.014 5.334 4.320 -0.000 0.000 0.302 365 A C 0.352 177.840 177.584 -0.160 0.000 1.079 365 A CA 0.199 52.034 52.037 -0.336 0.000 0.731 365 A CB 1.284 20.192 19.000 -0.153 0.000 1.299 365 A HN 2.860 nan 8.150 nan 0.000 0.413 366 G N 0.441 109.259 108.800 0.031 0.000 2.255 366 G HA2 0.086 4.046 3.960 -0.000 0.000 0.216 366 G HA3 0.086 4.046 3.960 -0.000 0.000 0.216 366 G C -0.586 174.515 174.900 0.336 0.000 1.307 366 G CA -0.290 44.913 45.100 0.173 0.000 1.162 366 G HN 0.816 nan 8.290 nan 0.000 0.494 367 K N 0.450 121.014 120.400 0.274 0.000 2.349 367 K HA 0.450 4.770 4.320 -0.000 0.000 0.288 367 K C 1.084 177.758 176.600 0.123 0.000 1.058 367 K CA -0.403 55.991 56.287 0.178 0.000 0.953 367 K CB 0.452 32.972 32.500 0.033 0.000 0.997 367 K HN 0.391 nan 8.250 nan 0.000 0.477 368 F N 5.533 125.409 119.950 -0.124 0.000 2.026 368 F HA -0.311 4.216 4.527 0.000 0.000 0.296 368 F C 2.097 177.495 175.800 -0.669 0.000 1.133 368 F CA 2.308 59.917 58.000 -0.651 0.000 1.188 368 F CB -0.268 38.537 39.000 -0.324 0.000 0.968 368 F HN 0.764 nan 8.300 nan 0.000 0.476 369 N N 0.527 119.063 118.700 -0.274 0.000 2.247 369 N HA -0.268 4.472 4.740 -0.000 0.000 0.189 369 N C 1.404 176.652 175.510 -0.436 0.000 1.009 369 N CA 2.144 54.997 53.050 -0.328 0.000 0.872 369 N CB -0.895 37.520 38.487 -0.119 0.000 0.980 369 N HN 0.584 nan 8.380 nan 0.000 0.436 370 E N 0.126 120.051 120.200 -0.459 0.000 2.042 370 E HA -0.061 4.289 4.350 -0.000 0.000 0.189 370 E C 1.893 178.370 176.600 -0.205 0.000 0.974 370 E CA 1.115 57.203 56.400 -0.521 0.000 0.806 370 E CB -0.338 28.861 29.700 -0.835 0.000 0.769 370 E HN 0.566 nan 8.360 nan 0.000 0.451 371 F N 1.421 121.296 119.950 -0.125 0.000 2.325 371 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 371 F C 1.606 177.366 175.800 -0.068 0.000 1.090 371 F CA 1.068 59.071 58.000 0.004 0.000 1.392 371 F CB -0.513 38.516 39.000 0.049 0.000 1.053 371 F HN -0.101 nan 8.300 nan 0.000 0.521 372 D N 0.868 120.776 120.400 -0.820 0.000 2.084 372 D HA -0.236 4.404 4.640 -0.000 0.000 0.196 372 D C 2.062 178.180 176.300 -0.302 0.000 0.985 372 D CA 1.727 55.327 54.000 -0.667 0.000 0.826 372 D CB -0.370 39.679 40.800 -1.252 0.000 0.978 372 D HN 0.243 nan 8.370 nan 0.000 0.456 373 N N -0.405 118.141 118.700 -0.257 0.000 2.111 373 N HA -0.211 4.529 4.740 -0.000 0.000 0.197 373 N C 1.799 177.325 175.510 0.027 0.000 1.011 373 N CA 1.491 54.498 53.050 -0.073 0.000 0.880 373 N CB -0.336 38.153 38.487 0.003 0.000 1.031 373 N HN 0.289 nan 8.380 nan 0.000 0.444 374 L N -0.278 121.012 121.223 0.111 0.000 2.056 374 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 374 L C 2.688 179.650 176.870 0.152 0.000 1.078 374 L CA 1.052 56.027 54.840 0.225 0.000 0.749 374 L CB -0.481 41.746 42.059 0.280 0.000 0.901 374 L HN 0.290 nan 8.230 nan 0.000 0.433 375 R N 0.474 120.899 120.500 -0.124 0.000 2.083 375 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 375 R C 2.475 178.639 176.300 -0.227 0.000 1.137 375 R CA 1.571 57.355 56.100 -0.527 0.000 0.951 375 R CB -0.083 29.809 30.300 -0.680 0.000 0.851 375 R HN 0.299 nan 8.270 nan 0.000 0.434 376 R N -0.765 119.657 120.500 -0.130 0.000 2.073 376 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 376 R C 2.413 178.697 176.300 -0.027 0.000 1.134 376 R CA 1.366 57.420 56.100 -0.075 0.000 0.952 376 R CB -0.598 29.666 30.300 -0.060 0.000 0.850 376 R HN 0.399 nan 8.270 nan 0.000 0.433 377 G N 0.321 109.125 108.800 0.007 0.000 2.442 377 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 377 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 377 G C 1.471 176.369 174.900 -0.004 0.000 1.141 377 G CA 0.914 46.025 45.100 0.019 0.000 0.763 377 G HN 0.459 nan 8.290 nan 0.000 0.554 378 G N 1.202 109.990 108.800 -0.019 0.000 2.453 378 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 378 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 378 G C 1.762 176.672 174.900 0.016 0.000 1.201 378 G CA 0.871 45.910 45.100 -0.102 0.000 0.784 378 G HN 0.415 nan 8.290 nan 0.000 0.545 379 I N 0.088 120.659 120.570 0.001 0.000 2.118 379 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 379 I C 3.071 179.219 176.117 0.052 0.000 1.070 379 I CA 1.363 62.682 61.300 0.032 0.000 1.327 379 I CB -0.333 37.658 38.000 -0.014 0.000 1.034 379 I HN 0.155 nan 8.210 nan 0.000 0.405 380 Q N 0.176 119.996 119.800 0.034 0.000 2.082 380 Q HA -0.292 4.048 4.340 -0.000 0.000 0.211 380 Q C 2.198 178.228 176.000 0.050 0.000 1.002 380 Q CA 2.428 58.252 55.803 0.035 0.000 0.868 380 Q CB -0.701 28.057 28.738 0.033 0.000 0.931 380 Q HN 0.555 nan 8.270 nan 0.000 0.414 381 F N 0.455 120.355 119.950 -0.083 0.000 2.113 381 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 381 F C 2.166 177.899 175.800 -0.112 0.000 1.103 381 F CA 1.576 59.516 58.000 -0.101 0.000 1.248 381 F CB -0.420 38.486 39.000 -0.157 0.000 0.999 381 F HN 0.071 nan 8.300 nan 0.000 0.475 382 A N 0.256 123.077 122.820 0.002 0.000 1.865 382 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 382 A C 2.071 179.466 177.584 -0.315 0.000 1.191 382 A CA 2.150 54.041 52.037 -0.244 0.000 0.623 382 A CB -1.252 17.683 19.000 -0.109 0.000 0.826 382 A HN 0.487 nan 8.150 nan 0.000 0.444 383 D N -0.925 119.472 120.400 -0.005 0.000 2.149 383 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 383 D C 2.047 178.369 176.300 0.036 0.000 0.990 383 D CA 1.776 55.875 54.000 0.164 0.000 0.839 383 D CB -0.432 40.452 40.800 0.140 0.000 0.948 383 D HN 0.412 nan 8.370 nan 0.000 0.460 384 T N 1.073 115.577 114.554 -0.084 0.000 2.708 384 T HA -0.123 4.226 4.350 -0.000 0.000 0.266 384 T C 1.950 176.591 174.700 -0.099 0.000 1.037 384 T CA 0.818 62.863 62.100 -0.092 0.000 1.146 384 T CB 0.118 68.894 68.868 -0.152 0.000 0.865 384 T HN 0.067 nan 8.240 nan 0.000 0.435 385 R N 0.734 121.055 120.500 -0.297 0.000 2.083 385 R HA -0.025 4.315 4.340 -0.000 0.000 0.237 385 R C 2.820 179.122 176.300 0.004 0.000 1.137 385 R CA 1.556 57.549 56.100 -0.178 0.000 0.951 385 R CB -1.402 28.624 30.300 -0.457 0.000 0.851 385 R HN 0.502 nan 8.270 nan 0.000 0.434 386 G N -0.214 108.535 108.800 -0.085 0.000 2.475 386 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 386 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 386 G C 1.392 176.397 174.900 0.176 0.000 1.125 386 G CA 0.734 45.893 45.100 0.098 0.000 0.755 386 G HN 0.363 nan 8.290 nan 0.000 0.565 387 Y N 1.426 121.742 120.300 0.028 0.000 2.286 387 Y HA 0.307 4.857 4.550 0.000 0.000 0.293 387 Y C 2.754 178.615 175.900 -0.065 0.000 1.124 387 Y CA 0.874 58.972 58.100 -0.004 0.000 1.178 387 Y CB -0.059 38.390 38.460 -0.018 0.000 1.010 387 Y HN 0.211 nan 8.280 nan 0.000 0.536 388 A N -1.860 120.928 122.820 -0.055 0.000 2.169 388 A HA 0.120 4.440 4.320 -0.000 0.000 0.212 388 A C 0.412 177.588 177.584 -0.681 0.000 1.153 388 A CA 0.726 52.560 52.037 -0.340 0.000 0.756 388 A CB -0.413 18.398 19.000 -0.315 0.000 0.813 388 A HN 0.542 nan 8.150 nan 0.000 0.471 389 Y N -0.396 119.844 120.300 -0.100 0.000 2.473 389 Y HA 0.373 4.923 4.550 -0.000 0.000 0.094 389 Y C -0.395 175.465 175.900 -0.068 0.000 0.933 389 Y CA -0.305 57.746 58.100 -0.082 0.000 1.798 389 Y CB 0.111 38.527 38.460 -0.072 0.000 1.118 389 Y HN 0.279 nan 8.280 nan 0.000 0.223 390 D N -1.206 119.296 120.400 0.169 0.000 2.523 390 D HA 0.379 5.019 4.640 -0.000 0.000 0.236 390 D C -0.001 176.378 176.300 0.131 0.000 1.094 390 D CA -0.834 53.224 54.000 0.096 0.000 0.942 390 D CB 1.284 42.126 40.800 0.071 0.000 1.447 390 D HN 0.094 nan 8.370 nan 0.000 0.479 391 R N -0.507 120.090 120.500 0.162 0.000 2.237 391 R HA 0.045 4.385 4.340 -0.000 0.000 0.219 391 R C 1.163 177.638 176.300 0.291 0.000 1.080 391 R CA 0.665 56.945 56.100 0.300 0.000 0.995 391 R CB 0.002 30.472 30.300 0.284 0.000 0.875 391 R HN 0.350 nan 8.270 nan 0.000 0.462 392 R N -0.009 120.593 120.500 0.171 0.000 2.334 392 R HA -0.028 4.312 4.340 -0.000 0.000 0.220 392 R C 0.891 177.256 176.300 0.109 0.000 0.917 392 R CA 0.390 56.589 56.100 0.165 0.000 1.073 392 R CB 0.131 30.457 30.300 0.043 0.000 1.056 392 R HN 0.177 nan 8.270 nan 0.000 0.506 393 D N 0.044 120.477 120.400 0.055 0.000 2.234 393 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 393 D C 0.034 176.302 176.300 -0.054 0.000 0.962 393 D CA 0.410 54.393 54.000 -0.029 0.000 0.855 393 D CB 0.455 41.202 40.800 -0.089 0.000 0.951 393 D HN -0.169 nan 8.370 nan 0.000 0.500 394 V N 1.617 121.493 119.914 -0.062 0.000 2.470 394 V HA 0.325 4.445 4.120 -0.000 0.000 0.276 394 V C 0.469 176.575 176.094 0.020 0.000 1.040 394 V CA 0.269 62.492 62.300 -0.128 0.000 1.008 394 V CB 0.579 32.100 31.823 -0.504 0.000 0.990 394 V HN 0.355 nan 8.190 nan 0.000 0.477 395 T N 1.239 115.803 114.554 0.017 0.000 2.903 395 T HA 0.565 4.915 4.350 -0.000 0.000 0.299 395 T C 1.146 175.867 174.700 0.036 0.000 1.093 395 T CA -0.039 62.091 62.100 0.049 0.000 1.002 395 T CB 1.827 70.716 68.868 0.035 0.000 1.127 395 T HN 0.579 nan 8.240 nan 0.000 0.488 396 G N 0.957 109.805 108.800 0.080 0.000 2.446 396 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 396 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 396 G C 1.496 176.280 174.900 -0.194 0.000 1.168 396 G CA 0.600 45.747 45.100 0.078 0.000 0.771 396 G HN 0.757 nan 8.290 nan 0.000 0.551 397 R N 0.615 120.982 120.500 -0.221 0.000 2.117 397 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 397 R C 2.474 178.591 176.300 -0.305 0.000 1.143 397 R CA 2.234 58.073 56.100 -0.435 0.000 0.968 397 R CB -0.674 29.542 30.300 -0.140 0.000 0.863 397 R HN 0.604 nan 8.270 nan 0.000 0.444 398 Q N 0.040 119.745 119.800 -0.159 0.000 2.016 398 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 398 Q C 2.458 178.354 176.000 -0.174 0.000 0.978 398 Q CA 1.401 57.133 55.803 -0.118 0.000 0.833 398 Q CB -0.089 28.633 28.738 -0.027 0.000 0.895 398 Q HN 0.359 nan 8.270 nan 0.000 0.427 399 L N 0.355 121.495 121.223 -0.138 0.000 2.043 399 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 399 L C 2.582 179.322 176.870 -0.217 0.000 1.075 399 L CA 1.236 55.944 54.840 -0.221 0.000 0.752 399 L CB -0.621 41.405 42.059 -0.055 0.000 0.891 399 L HN 0.341 nan 8.230 nan 0.000 0.432 400 A N -0.015 122.725 122.820 -0.134 0.000 1.908 400 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 400 A C 2.105 179.622 177.584 -0.112 0.000 1.181 400 A CA 2.096 54.093 52.037 -0.065 0.000 0.627 400 A CB -0.757 18.071 19.000 -0.287 0.000 0.818 400 A HN 0.486 nan 8.150 nan 0.000 0.445 401 N N 0.389 118.965 118.700 -0.206 0.000 2.094 401 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 401 N C 1.617 177.009 175.510 -0.198 0.000 1.023 401 N CA 1.932 54.877 53.050 -0.177 0.000 0.857 401 N CB -0.491 37.890 38.487 -0.177 0.000 1.013 401 N HN 0.213 nan 8.380 nan 0.000 0.426 402 V N 0.225 119.943 119.914 -0.326 0.000 2.307 402 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 402 V C 1.872 177.780 176.094 -0.310 0.000 1.045 402 V CA 1.446 63.468 62.300 -0.464 0.000 1.024 402 V CB -0.840 30.425 31.823 -0.928 0.000 0.651 402 V HN 0.247 nan 8.190 nan 0.000 0.449 403 Y N 0.749 120.932 120.300 -0.194 0.000 2.224 403 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 403 Y C 2.498 178.341 175.900 -0.096 0.000 1.146 403 Y CA 0.939 58.975 58.100 -0.107 0.000 1.182 403 Y CB -1.156 37.283 38.460 -0.034 0.000 0.983 403 Y HN 0.194 nan 8.280 nan 0.000 0.524 404 A N -0.039 122.811 122.820 0.051 0.000 1.865 404 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 404 A C 2.134 179.696 177.584 -0.038 0.000 1.191 404 A CA 1.924 53.952 52.037 -0.015 0.000 0.623 404 A CB -0.812 18.160 19.000 -0.047 0.000 0.826 404 A HN 0.526 nan 8.150 nan 0.000 0.444 405 Q N -0.987 118.774 119.800 -0.065 0.000 2.291 405 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 405 Q C 2.019 177.986 176.000 -0.055 0.000 0.976 405 Q CA 1.686 57.449 55.803 -0.066 0.000 0.875 405 Q CB -0.293 28.392 28.738 -0.088 0.000 0.927 405 Q HN 0.715 nan 8.270 nan 0.000 0.450 406 T N 0.958 115.480 114.554 -0.053 0.000 2.814 406 T HA -0.002 4.348 4.350 -0.000 0.000 0.254 406 T C 1.884 176.551 174.700 -0.054 0.000 1.037 406 T CA 0.506 62.575 62.100 -0.052 0.000 1.143 406 T CB -0.107 68.742 68.868 -0.031 0.000 0.866 406 T HN 0.152 nan 8.240 nan 0.000 0.431 407 L N 0.893 122.103 121.223 -0.021 0.000 2.083 407 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 407 L C 2.954 179.838 176.870 0.024 0.000 1.083 407 L CA 1.290 56.120 54.840 -0.017 0.000 0.752 407 L CB -0.942 41.126 42.059 0.015 0.000 0.899 407 L HN 0.376 nan 8.230 nan 0.000 0.433 408 G N -0.885 107.915 108.800 -0.000 0.000 2.446 408 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 408 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 408 G C 1.575 176.521 174.900 0.077 0.000 1.168 408 G CA 1.327 46.441 45.100 0.024 0.000 0.771 408 G HN 0.259 nan 8.290 nan 0.000 0.551 409 T N 1.285 115.854 114.554 0.025 0.000 2.674 409 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 409 T C 2.406 177.123 174.700 0.027 0.000 1.039 409 T CA 1.101 63.212 62.100 0.018 0.000 1.150 409 T CB -0.206 68.651 68.868 -0.017 0.000 0.864 409 T HN 0.244 nan 8.240 nan 0.000 0.427 410 I N 0.294 120.859 120.570 -0.008 0.000 2.163 410 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 410 I C 2.118 178.279 176.117 0.073 0.000 1.085 410 I CA 1.501 62.782 61.300 -0.031 0.000 1.347 410 I CB -0.405 37.476 38.000 -0.199 0.000 1.044 410 I HN 0.173 nan 8.210 nan 0.000 0.408 411 F N 1.134 121.083 119.950 -0.002 0.000 2.269 411 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 411 F C 2.396 178.219 175.800 0.038 0.000 1.082 411 F CA 1.722 59.753 58.000 0.051 0.000 1.360 411 F CB -0.231 38.815 39.000 0.078 0.000 1.041 411 F HN -0.070 nan 8.300 nan 0.000 0.512 412 T N -0.667 113.962 114.554 0.126 0.000 2.866 412 T HA -0.034 4.316 4.350 -0.000 0.000 0.250 412 T C 1.587 176.273 174.700 -0.022 0.000 1.033 412 T CA 1.361 63.487 62.100 0.044 0.000 1.145 412 T CB -0.008 68.916 68.868 0.092 0.000 0.866 412 T HN 0.276 nan 8.240 nan 0.000 0.434 413 E N 0.052 120.249 120.200 -0.005 0.000 2.447 413 E HA 0.186 4.536 4.350 -0.000 0.000 0.204 413 E C 0.757 177.348 176.600 -0.015 0.000 0.977 413 E CA -0.033 56.360 56.400 -0.012 0.000 0.950 413 E CB 0.631 30.330 29.700 -0.002 0.000 0.975 413 E HN 0.448 nan 8.360 nan 0.000 0.496 414 Q N -0.268 119.523 119.800 -0.014 0.000 2.185 414 Q HA 0.394 4.734 4.340 -0.000 0.000 0.225 414 Q C 0.885 176.879 176.000 -0.011 0.000 0.983 414 Q CA -0.119 55.684 55.803 0.000 0.000 0.950 414 Q CB 1.297 30.050 28.738 0.025 0.000 1.176 414 Q HN 0.082 nan 8.270 nan 0.000 0.510 415 A N 0.928 123.752 122.820 0.007 0.000 1.897 415 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 415 A C 0.669 178.246 177.584 -0.011 0.000 1.181 415 A CA 1.276 53.309 52.037 -0.006 0.000 0.620 415 A CB 0.205 19.208 19.000 0.005 0.000 0.821 415 A HN 0.477 nan 8.150 nan 0.000 0.443 416 K N 0.348 120.763 120.400 0.026 0.000 2.443 416 K HA 0.393 4.713 4.320 -0.000 0.000 0.252 416 K C -3.141 173.525 176.600 0.110 0.000 0.933 416 K CA -2.433 53.875 56.287 0.035 0.000 0.792 416 K CB 2.060 34.584 32.500 0.040 0.000 1.185 416 K HN 0.012 nan 8.250 nan 0.000 0.425 417 P HA -0.007 nan 4.420 nan 0.000 0.271 417 P C -0.859 176.654 177.300 0.355 0.000 1.218 417 P CA -0.152 63.086 63.100 0.231 0.000 0.780 417 P CB 0.320 32.163 31.700 0.240 0.000 0.901 418 Y N 1.030 121.430 120.300 0.167 0.000 2.465 418 Y HA 0.019 4.569 4.550 0.000 0.000 0.331 418 Y C 1.347 177.336 175.900 0.149 0.000 1.102 418 Y CA -0.092 58.090 58.100 0.136 0.000 1.358 418 Y CB -0.060 38.483 38.460 0.138 0.000 1.213 418 Y HN 0.387 nan 8.280 nan 0.000 0.525 419 E N 3.517 123.820 120.200 0.172 0.000 1.979 419 E HA 0.336 4.686 4.350 -0.000 0.000 0.285 419 E C -0.522 176.170 176.600 0.154 0.000 1.188 419 E CA -0.327 56.144 56.400 0.118 0.000 1.214 419 E CB -0.067 29.660 29.700 0.045 0.000 1.210 419 E HN 0.386 nan 8.360 nan 0.000 0.477 420 V N -1.320 118.725 119.914 0.219 0.000 3.167 420 V HA 0.651 4.771 4.120 -0.000 0.000 0.310 420 V C -0.916 175.258 176.094 0.134 0.000 1.207 420 V CA -1.128 61.282 62.300 0.184 0.000 1.059 420 V CB 2.450 34.421 31.823 0.247 0.000 1.079 420 V HN 0.307 nan 8.190 nan 0.000 0.446 421 E N 0.854 121.064 120.200 0.016 0.000 2.313 421 E HA 0.624 4.974 4.350 -0.000 0.000 0.280 421 E C -2.093 174.410 176.600 -0.161 0.000 0.898 421 E CA -0.542 55.837 56.400 -0.036 0.000 0.803 421 E CB 1.756 31.447 29.700 -0.016 0.000 1.286 421 E HN 0.739 nan 8.360 nan 0.000 0.401 422 L N 2.819 123.931 121.223 -0.184 0.000 2.344 422 L HA 0.597 4.937 4.340 -0.000 0.000 0.272 422 L C -0.668 176.054 176.870 -0.246 0.000 1.035 422 L CA -0.863 53.776 54.840 -0.335 0.000 0.807 422 L CB 1.681 43.517 42.059 -0.373 0.000 1.237 422 L HN 0.726 nan 8.230 nan 0.000 0.442 423 C N 2.766 121.876 119.300 -0.317 0.000 2.397 423 C HA 0.797 5.257 4.460 -0.000 0.000 0.325 423 C C -0.756 174.226 174.990 -0.013 0.000 1.201 423 C CA -0.533 58.429 59.018 -0.093 0.000 1.377 423 C CB 0.691 28.428 27.740 -0.004 0.000 2.038 423 C HN 0.500 nan 8.230 nan 0.000 0.457 424 V N 5.879 125.891 119.914 0.163 0.000 2.384 424 V HA 0.783 4.903 4.120 -0.000 0.000 0.287 424 V C 0.531 176.838 176.094 0.355 0.000 1.020 424 V CA -0.052 62.420 62.300 0.287 0.000 0.850 424 V CB 1.354 33.363 31.823 0.310 0.000 0.987 424 V HN 1.128 nan 8.190 nan 0.000 0.436 425 A N 4.246 127.297 122.820 0.385 0.000 2.342 425 A HA 0.815 5.135 4.320 -0.000 0.000 0.323 425 A C -0.501 177.250 177.584 0.279 0.000 1.125 425 A CA -0.586 51.639 52.037 0.314 0.000 0.785 425 A CB 1.302 20.494 19.000 0.321 0.000 1.221 425 A HN 0.833 nan 8.150 nan 0.000 0.463 426 E N 1.679 121.999 120.200 0.200 0.000 2.227 426 E HA 0.685 5.035 4.350 -0.000 0.000 0.268 426 E C -1.622 175.019 176.600 0.068 0.000 0.907 426 E CA -0.540 55.950 56.400 0.151 0.000 0.786 426 E CB 2.027 31.824 29.700 0.162 0.000 1.191 426 E HN 0.468 nan 8.360 nan 0.000 0.411 427 V N 1.732 121.668 119.914 0.036 0.000 3.126 427 V HA 0.728 4.848 4.120 -0.000 0.000 0.314 427 V C -0.503 175.568 176.094 -0.039 0.000 1.138 427 V CA -0.351 61.943 62.300 -0.012 0.000 1.034 427 V CB 1.938 33.753 31.823 -0.013 0.000 1.075 427 V HN 0.938 nan 8.190 nan 0.000 0.442 428 A N 1.187 123.988 122.820 -0.031 0.000 2.366 428 A HA 0.483 4.803 4.320 -0.000 0.000 0.249 428 A C -0.193 177.382 177.584 -0.016 0.000 1.084 428 A CA 0.090 52.122 52.037 -0.010 0.000 0.794 428 A CB -0.196 18.813 19.000 0.014 0.000 1.034 428 A HN 0.967 nan 8.150 nan 0.000 0.491 429 H N -1.053 118.061 119.070 0.073 0.000 2.671 429 H HA 0.163 4.719 4.556 -0.000 0.000 0.372 429 H C 0.793 176.192 175.328 0.119 0.000 1.227 429 H CA 1.256 57.369 56.048 0.109 0.000 1.426 429 H CB 0.224 30.049 29.762 0.106 0.000 1.480 429 H HN 0.757 nan 8.280 nan 0.000 0.611 430 Y N 0.997 121.401 120.300 0.173 0.000 2.165 430 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 430 Y C 2.275 178.227 175.900 0.087 0.000 1.155 430 Y CA 1.876 60.038 58.100 0.103 0.000 1.164 430 Y CB -0.529 37.984 38.460 0.088 0.000 0.978 430 Y HN 0.728 nan 8.280 nan 0.000 0.513 431 G N 0.292 109.239 108.800 0.244 0.000 2.418 431 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 431 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 431 G C 0.396 175.294 174.900 -0.005 0.000 1.158 431 G CA 0.730 45.890 45.100 0.100 0.000 0.771 431 G HN 0.605 nan 8.290 nan 0.000 0.545 432 E N 0.172 120.397 120.200 0.041 0.000 2.250 432 E HA 0.477 4.827 4.350 -0.000 0.000 0.265 432 E C -0.873 175.727 176.600 0.001 0.000 1.033 432 E CA -0.680 55.734 56.400 0.024 0.000 0.888 432 E CB 1.081 30.815 29.700 0.057 0.000 1.151 432 E HN 0.062 nan 8.360 nan 0.000 0.412 433 T N -0.525 114.026 114.554 -0.006 0.000 2.770 433 T HA 0.474 4.824 4.350 -0.000 0.000 0.283 433 T C -0.506 174.194 174.700 0.000 0.000 0.988 433 T CA -0.921 61.170 62.100 -0.015 0.000 0.957 433 T CB 1.092 69.946 68.868 -0.023 0.000 0.930 433 T HN 0.564 nan 8.240 nan 0.000 0.443 434 K N 2.548 122.948 120.400 -0.001 0.000 2.502 434 K HA 0.455 4.775 4.320 -0.000 0.000 0.257 434 K C -0.638 175.953 176.600 -0.015 0.000 0.938 434 K CA -0.977 55.311 56.287 0.002 0.000 0.819 434 K CB 2.443 34.957 32.500 0.022 0.000 1.333 434 K HN 0.649 nan 8.250 nan 0.000 0.434 435 R N 2.938 123.426 120.500 -0.020 0.000 2.537 435 R HA 0.163 4.503 4.340 -0.000 0.000 0.280 435 R C -2.219 174.050 176.300 -0.051 0.000 1.058 435 R CA -1.165 54.912 56.100 -0.039 0.000 1.057 435 R CB 0.482 30.754 30.300 -0.047 0.000 0.973 435 R HN 0.364 nan 8.270 nan 0.000 0.438 436 P HA 0.026 nan 4.420 nan 0.000 0.271 436 P C -1.247 175.988 177.300 -0.108 0.000 1.218 436 P CA 0.191 63.243 63.100 -0.080 0.000 0.780 436 P CB 0.744 32.377 31.700 -0.110 0.000 0.901 437 E N 1.737 121.881 120.200 -0.095 0.000 2.187 437 E HA 0.492 4.841 4.350 -0.000 0.000 0.268 437 E C -0.954 175.494 176.600 -0.252 0.000 0.896 437 E CA -0.694 55.584 56.400 -0.204 0.000 0.766 437 E CB 1.224 30.851 29.700 -0.123 0.000 1.142 437 E HN 0.210 nan 8.360 nan 0.000 0.408 438 L N 2.599 123.564 121.223 -0.429 0.000 2.342 438 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 438 L C -1.159 175.383 176.870 -0.546 0.000 1.008 438 L CA -0.613 54.040 54.840 -0.310 0.000 0.818 438 L CB 0.853 42.788 42.059 -0.206 0.000 1.296 438 L HN 0.488 nan 8.230 nan 0.000 0.427 439 Y N 1.035 121.327 120.300 -0.014 0.000 2.406 439 Y HA 0.574 5.124 4.550 -0.000 0.000 0.340 439 Y C -0.270 175.608 175.900 -0.036 0.000 0.975 439 Y CA -0.763 57.322 58.100 -0.024 0.000 1.056 439 Y CB 2.012 40.476 38.460 0.006 0.000 1.210 439 Y HN 0.424 nan 8.280 nan 0.000 0.448 440 R N 4.091 124.635 120.500 0.074 0.000 2.310 440 R HA 0.633 4.973 4.340 -0.000 0.000 0.324 440 R C -1.866 174.430 176.300 -0.007 0.000 0.955 440 R CA -0.630 55.470 56.100 0.001 0.000 0.830 440 R CB 0.502 30.774 30.300 -0.047 0.000 1.154 440 R HN 0.719 nan 8.270 nan 0.000 0.458 441 I N 3.593 124.146 120.570 -0.029 0.000 2.377 441 I HA 0.276 4.446 4.170 -0.000 0.000 0.293 441 I C 0.665 176.729 176.117 -0.089 0.000 0.987 441 I CA -0.277 60.993 61.300 -0.050 0.000 1.185 441 I CB 2.014 40.003 38.000 -0.018 0.000 1.341 441 I HN 0.642 nan 8.210 nan 0.000 0.455 442 T N 1.158 115.622 114.554 -0.150 0.000 2.938 442 T HA 0.347 4.697 4.350 -0.000 0.000 0.285 442 T C 1.085 175.633 174.700 -0.253 0.000 1.028 442 T CA -0.484 61.487 62.100 -0.215 0.000 1.005 442 T CB 0.578 69.214 68.868 -0.386 0.000 1.157 442 T HN 0.579 nan 8.240 nan 0.000 0.550 443 Y N 0.432 120.702 120.300 -0.050 0.000 2.446 443 Y HA -0.071 4.479 4.550 0.000 0.000 0.287 443 Y C 1.489 177.317 175.900 -0.120 0.000 1.159 443 Y CA 1.306 59.405 58.100 -0.002 0.000 1.297 443 Y CB -1.064 37.443 38.460 0.078 0.000 0.974 443 Y HN 0.664 nan 8.280 nan 0.000 0.557 444 D N -1.392 118.642 120.400 -0.609 0.000 2.369 444 D HA 0.216 4.856 4.640 -0.000 0.000 0.211 444 D C 1.809 177.865 176.300 -0.407 0.000 1.077 444 D CA 0.438 53.952 54.000 -0.810 0.000 0.842 444 D CB 0.153 40.239 40.800 -1.190 0.000 0.947 444 D HN 0.464 nan 8.370 nan 0.000 0.509 445 G N -0.058 108.584 108.800 -0.262 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 0.255 175.059 174.900 -0.160 0.000 0.987 445 G CA 0.107 45.114 45.100 -0.156 0.000 0.635 445 G HN 0.362 nan 8.290 nan 0.000 0.520 446 S N 0.492 116.055 115.700 -0.229 0.000 2.516 446 S HA 0.502 4.972 4.470 -0.000 0.000 0.282 446 S C 0.238 174.759 174.600 -0.131 0.000 1.286 446 S CA 0.299 58.390 58.200 -0.181 0.000 1.066 446 S CB 1.135 64.200 63.200 -0.225 0.000 0.884 446 S HN 0.836 nan 8.310 nan 0.000 0.491 447 I N 2.931 123.453 120.570 -0.080 0.000 2.389 447 I HA 0.713 4.883 4.170 -0.000 0.000 0.288 447 I C -0.338 175.775 176.117 -0.006 0.000 0.999 447 I CA -0.669 60.612 61.300 -0.032 0.000 1.129 447 I CB 0.946 38.938 38.000 -0.015 0.000 1.288 447 I HN 0.644 nan 8.210 nan 0.000 0.444 448 A N 5.805 128.626 122.820 0.002 0.000 2.330 448 A HA 0.613 4.933 4.320 -0.000 0.000 0.329 448 A C -1.116 176.477 177.584 0.013 0.000 1.135 448 A CA -0.548 51.481 52.037 -0.013 0.000 0.817 448 A CB 1.071 20.034 19.000 -0.061 0.000 1.269 448 A HN 0.761 nan 8.150 nan 0.000 0.469 449 D N 1.893 122.259 120.400 -0.057 0.000 2.375 449 D HA 0.199 4.839 4.640 -0.000 0.000 0.259 449 D C -0.700 175.440 176.300 -0.268 0.000 1.235 449 D CA -0.208 53.664 54.000 -0.212 0.000 0.924 449 D CB 0.470 41.126 40.800 -0.240 0.000 1.143 449 D HN 0.535 nan 8.370 nan 0.000 0.529 450 E N 1.910 121.939 120.200 -0.285 0.000 2.374 450 E HA 0.196 4.546 4.350 -0.000 0.000 0.260 450 E C -1.708 174.682 176.600 -0.350 0.000 1.101 450 E CA -1.563 54.651 56.400 -0.310 0.000 0.907 450 E CB 1.346 30.831 29.700 -0.359 0.000 1.014 450 E HN 0.302 nan 8.360 nan 0.000 0.427 451 P HA 0.146 nan 4.420 nan 0.000 0.251 451 P C 0.250 177.234 177.300 -0.528 0.000 1.198 451 P CA 0.723 63.546 63.100 -0.461 0.000 0.847 451 P CB 0.544 31.917 31.700 -0.544 0.000 1.082 452 H N -1.329 117.605 119.070 -0.227 0.000 2.274 452 H HA 0.343 4.899 4.556 -0.000 0.000 0.271 452 H C 0.407 175.605 175.328 -0.216 0.000 0.945 452 H CA 0.196 56.145 56.048 -0.166 0.000 1.200 452 H CB 0.268 29.965 29.762 -0.108 0.000 1.456 452 H HN 0.040 nan 8.280 nan 0.000 0.536 453 F N -1.324 118.474 119.950 -0.253 0.000 2.664 453 F HA 0.721 5.248 4.527 0.000 0.000 0.317 453 F C -1.584 174.116 175.800 -0.166 0.000 1.108 453 F CA -1.429 56.419 58.000 -0.253 0.000 0.957 453 F CB 1.363 40.154 39.000 -0.348 0.000 1.365 453 F HN -0.296 nan 8.300 nan 0.000 0.475 454 V N 1.743 121.679 119.914 0.037 0.000 2.760 454 V HA 0.665 4.785 4.120 -0.000 0.000 0.309 454 V C -1.147 174.996 176.094 0.082 0.000 1.077 454 V CA -0.758 61.533 62.300 -0.015 0.000 0.910 454 V CB 2.014 33.806 31.823 -0.051 0.000 1.008 454 V HN 0.796 nan 8.190 nan 0.000 0.424 455 V N 5.527 125.484 119.914 0.072 0.000 2.540 455 V HA 0.662 4.782 4.120 -0.000 0.000 0.302 455 V C -0.334 175.773 176.094 0.022 0.000 1.035 455 V CA -0.432 61.908 62.300 0.065 0.000 0.873 455 V CB 1.825 33.706 31.823 0.096 0.000 0.992 455 V HN 0.882 nan 8.190 nan 0.000 0.428 456 M N 2.590 122.193 119.600 0.005 0.000 2.501 456 M HA 0.798 5.278 4.480 -0.000 0.000 0.293 456 M C 0.256 176.549 176.300 -0.012 0.000 1.192 456 M CA -0.211 55.081 55.300 -0.015 0.000 0.886 456 M CB 2.448 35.015 32.600 -0.055 0.000 1.710 456 M HN 1.002 nan 8.290 nan 0.000 0.457 457 G N 0.865 109.664 108.800 -0.001 0.000 2.755 457 G HA2 0.292 4.252 3.960 -0.000 0.000 0.686 457 G HA3 0.292 4.252 3.960 -0.000 0.000 0.686 457 G C 0.149 175.057 174.900 0.013 0.000 1.427 457 G CA -0.121 44.981 45.100 0.004 0.000 0.873 457 G HN 1.647 nan 8.290 nan 0.000 0.580 458 G N -0.497 108.314 108.800 0.018 0.000 2.574 458 G HA2 0.253 4.213 3.960 -0.000 0.000 0.282 458 G HA3 0.253 4.213 3.960 -0.000 0.000 0.282 458 G C 0.824 175.736 174.900 0.019 0.000 1.257 458 G CA 1.493 46.603 45.100 0.018 0.000 0.956 458 G HN 2.880 nan 8.290 nan 0.000 0.560 459 T N -2.267 112.298 114.554 0.017 0.000 2.747 459 T HA 0.548 4.898 4.350 -0.000 0.000 0.301 459 T C 1.547 176.259 174.700 0.019 0.000 0.952 459 T CA 0.855 62.965 62.100 0.018 0.000 0.983 459 T CB 0.994 69.871 68.868 0.014 0.000 0.930 459 T HN 1.669 nan 8.240 nan 0.000 0.494 460 T N 0.951 115.519 114.554 0.024 0.000 2.937 460 T HA -0.014 4.335 4.350 -0.000 0.000 0.260 460 T C 1.485 176.204 174.700 0.031 0.000 1.051 460 T CA 0.462 62.579 62.100 0.029 0.000 1.141 460 T CB -0.291 68.597 68.868 0.033 0.000 0.879 460 T HN 0.507 nan 8.240 nan 0.000 0.459 461 E N 2.538 122.755 120.200 0.028 0.000 2.049 461 E HA -0.024 4.326 4.350 -0.000 0.000 0.198 461 E C -0.407 176.206 176.600 0.021 0.000 1.007 461 E CA 1.618 58.035 56.400 0.028 0.000 0.809 461 E CB -1.518 28.196 29.700 0.023 0.000 0.749 461 E HN 0.461 nan 8.360 nan 0.000 0.450 462 P HA -0.144 nan 4.420 nan 0.000 0.217 462 P C 1.010 178.307 177.300 -0.004 0.000 1.148 462 P CA 1.256 64.359 63.100 0.004 0.000 0.828 462 P CB 0.027 31.729 31.700 0.004 0.000 0.783 463 I N -1.376 119.194 120.570 0.000 0.000 2.494 463 I HA -0.060 4.110 4.170 -0.000 0.000 0.250 463 I C 2.354 178.454 176.117 -0.028 0.000 1.112 463 I CA 0.916 62.207 61.300 -0.016 0.000 1.438 463 I CB -0.891 37.107 38.000 -0.003 0.000 1.111 463 I HN -0.133 nan 8.210 nan 0.000 0.431 464 A N 1.611 124.448 122.820 0.029 0.000 1.908 464 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 464 A C 2.034 179.641 177.584 0.037 0.000 1.181 464 A CA 2.077 54.173 52.037 0.098 0.000 0.627 464 A CB -0.693 18.399 19.000 0.153 0.000 0.818 464 A HN 0.403 nan 8.150 nan 0.000 0.445 465 N N 0.541 119.253 118.700 0.019 0.000 2.106 465 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 465 N C 1.889 177.377 175.510 -0.037 0.000 1.029 465 N CA 1.635 54.688 53.050 0.006 0.000 0.848 465 N CB -0.757 37.735 38.487 0.009 0.000 1.007 465 N HN 0.452 nan 8.380 nan 0.000 0.423 466 A N 1.294 124.082 122.820 -0.053 0.000 1.917 466 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 466 A C 2.337 179.847 177.584 -0.124 0.000 1.182 466 A CA 1.165 53.159 52.037 -0.071 0.000 0.633 466 A CB -0.798 18.165 19.000 -0.062 0.000 0.819 466 A HN 0.234 nan 8.150 nan 0.000 0.448 467 L N -1.309 119.773 121.223 -0.235 0.000 2.044 467 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 467 L C 2.552 179.216 176.870 -0.344 0.000 1.075 467 L CA 1.557 56.137 54.840 -0.433 0.000 0.747 467 L CB -0.508 40.948 42.059 -1.005 0.000 0.903 467 L HN 0.339 nan 8.230 nan 0.000 0.435 468 K N 0.307 120.571 120.400 -0.227 0.000 2.077 468 K HA -0.280 4.040 4.320 -0.000 0.000 0.213 468 K C 1.978 178.586 176.600 0.013 0.000 1.051 468 K CA 2.429 58.719 56.287 0.005 0.000 0.929 468 K CB -0.141 32.410 32.500 0.085 0.000 0.715 468 K HN 0.552 nan 8.250 nan 0.000 0.451 469 E N -0.264 119.925 120.200 -0.019 0.000 2.140 469 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 469 E C 1.487 178.076 176.600 -0.020 0.000 0.973 469 E CA 1.199 57.592 56.400 -0.011 0.000 0.829 469 E CB 0.029 29.720 29.700 -0.015 0.000 0.781 469 E HN 0.184 nan 8.360 nan 0.000 0.466 470 S N -0.366 115.313 115.700 -0.034 0.000 2.605 470 S HA 0.003 4.473 4.470 -0.000 0.000 0.217 470 S C -0.020 174.573 174.600 -0.013 0.000 0.958 470 S CA -0.725 57.454 58.200 -0.034 0.000 0.919 470 S CB -0.482 62.691 63.200 -0.044 0.000 0.780 470 S HN 0.377 nan 8.310 nan 0.000 0.507 471 Y N 2.741 122.954 120.300 -0.145 0.000 2.425 471 Y HA 0.599 5.149 4.550 -0.000 0.000 0.347 471 Y C -0.109 175.734 175.900 -0.096 0.000 0.976 471 Y CA -1.554 56.459 58.100 -0.145 0.000 1.190 471 Y CB 0.261 38.596 38.460 -0.208 0.000 1.136 471 Y HN 0.282 nan 8.280 nan 0.000 0.517 472 A N 6.588 129.013 122.820 -0.657 0.000 2.271 472 A HA 0.402 4.722 4.320 -0.000 0.000 0.317 472 A C -0.457 176.596 177.584 -0.885 0.000 1.245 472 A CA -0.833 50.835 52.037 -0.614 0.000 0.857 472 A CB 0.056 18.882 19.000 -0.291 0.000 1.175 472 A HN 0.837 nan 8.150 nan 0.000 0.512 473 E N 2.153 121.896 120.200 -0.762 0.000 2.338 473 E HA 0.317 4.667 4.350 -0.000 0.000 0.272 473 E C -0.297 176.218 176.600 -0.142 0.000 1.029 473 E CA -0.235 55.923 56.400 -0.404 0.000 0.872 473 E CB 0.103 29.767 29.700 -0.060 0.000 1.015 473 E HN 0.633 nan 8.360 nan 0.000 0.417 474 N N 0.619 119.311 118.700 -0.014 0.000 2.869 474 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 474 N C -0.823 174.696 175.510 0.015 0.000 1.104 474 N CA 0.717 53.786 53.050 0.032 0.000 0.760 474 N CB -1.354 37.140 38.487 0.012 0.000 1.108 474 N HN 0.751 nan 8.380 nan 0.000 0.555 475 A N 0.135 122.954 122.820 -0.001 0.000 2.429 475 A HA 0.499 4.819 4.320 -0.000 0.000 0.242 475 A C 1.100 178.676 177.584 -0.012 0.000 1.088 475 A CA 0.475 52.496 52.037 -0.027 0.000 0.784 475 A CB 0.228 19.201 19.000 -0.044 0.000 1.038 475 A HN 0.665 nan 8.150 nan 0.000 0.501 476 S N 0.303 115.959 115.700 -0.074 0.000 2.617 476 S HA 0.215 4.685 4.470 -0.000 0.000 0.259 476 S C 1.124 175.539 174.600 -0.308 0.000 1.301 476 S CA 0.201 58.319 58.200 -0.136 0.000 0.984 476 S CB 0.349 63.486 63.200 -0.106 0.000 0.954 476 S HN 1.252 nan 8.310 nan 0.000 0.572 477 L N 1.410 122.348 121.223 -0.475 0.000 1.994 477 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 477 L C 2.857 179.529 176.870 -0.331 0.000 1.071 477 L CA 2.781 57.215 54.840 -0.677 0.000 0.745 477 L CB -1.607 40.122 42.059 -0.550 0.000 0.892 477 L HN 1.052 nan 8.230 nan 0.000 0.431 478 T N -1.732 112.697 114.554 -0.207 0.000 2.881 478 T HA -0.207 4.143 4.350 -0.000 0.000 0.270 478 T C 1.706 176.345 174.700 -0.102 0.000 1.068 478 T CA 1.593 63.618 62.100 -0.125 0.000 1.131 478 T CB -0.439 68.376 68.868 -0.089 0.000 0.871 478 T HN 0.587 nan 8.240 nan 0.000 0.479 479 D N 0.733 121.065 120.400 -0.112 0.000 2.085 479 D HA 0.068 4.708 4.640 -0.000 0.000 0.199 479 D C 2.397 178.658 176.300 -0.065 0.000 0.981 479 D CA 1.526 55.478 54.000 -0.080 0.000 0.834 479 D CB -0.745 40.007 40.800 -0.079 0.000 0.992 479 D HN 0.443 nan 8.370 nan 0.000 0.457 480 A N 0.469 123.246 122.820 -0.070 0.000 1.948 480 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 480 A C 2.259 179.839 177.584 -0.007 0.000 1.177 480 A CA 1.617 53.651 52.037 -0.005 0.000 0.636 480 A CB -0.907 18.122 19.000 0.047 0.000 0.815 480 A HN 0.403 nan 8.150 nan 0.000 0.449 481 L N -0.110 121.085 121.223 -0.047 0.000 2.046 481 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 481 L C 2.461 179.318 176.870 -0.021 0.000 1.077 481 L CA 1.957 56.780 54.840 -0.029 0.000 0.747 481 L CB -0.572 41.457 42.059 -0.049 0.000 0.896 481 L HN 0.363 nan 8.230 nan 0.000 0.432 482 R N -0.346 120.136 120.500 -0.030 0.000 2.070 482 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 482 R C 2.296 178.583 176.300 -0.022 0.000 1.137 482 R CA 1.909 57.994 56.100 -0.025 0.000 0.945 482 R CB -0.696 29.585 30.300 -0.030 0.000 0.845 482 R HN 0.402 nan 8.270 nan 0.000 0.430 483 I N 1.121 121.678 120.570 -0.021 0.000 2.185 483 I HA -0.344 3.826 4.170 -0.000 0.000 0.246 483 I C 2.690 178.791 176.117 -0.026 0.000 1.088 483 I CA 1.619 62.907 61.300 -0.020 0.000 1.347 483 I CB -0.586 37.415 38.000 0.002 0.000 1.041 483 I HN 0.225 nan 8.210 nan 0.000 0.415 484 A N 0.482 123.294 122.820 -0.014 0.000 1.854 484 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 484 A C 2.418 179.994 177.584 -0.014 0.000 1.192 484 A CA 1.566 53.593 52.037 -0.016 0.000 0.611 484 A CB -0.987 18.017 19.000 0.006 0.000 0.832 484 A HN 0.214 nan 8.150 nan 0.000 0.442 485 V N 0.136 120.046 119.914 -0.008 0.000 2.469 485 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 485 V C 2.979 179.066 176.094 -0.012 0.000 1.064 485 V CA 1.850 64.147 62.300 -0.005 0.000 1.066 485 V CB -1.274 30.547 31.823 -0.003 0.000 0.667 485 V HN 0.628 nan 8.190 nan 0.000 0.461 486 A N 0.297 123.106 122.820 -0.019 0.000 1.835 486 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 486 A C 2.475 180.042 177.584 -0.027 0.000 1.199 486 A CA 2.050 54.074 52.037 -0.023 0.000 0.615 486 A CB -1.056 17.928 19.000 -0.027 0.000 0.838 486 A HN 0.577 nan 8.150 nan 0.000 0.444 487 A N -0.626 122.170 122.820 -0.041 0.000 1.986 487 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 487 A C 2.144 179.709 177.584 -0.032 0.000 1.171 487 A CA 1.580 53.586 52.037 -0.052 0.000 0.640 487 A CB -0.598 18.347 19.000 -0.092 0.000 0.811 487 A HN 0.499 nan 8.150 nan 0.000 0.451 488 L N -1.172 120.039 121.223 -0.021 0.000 2.217 488 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 488 L C 2.785 179.652 176.870 -0.005 0.000 1.107 488 L CA 0.854 55.690 54.840 -0.008 0.000 0.783 488 L CB -0.421 41.639 42.059 0.001 0.000 0.919 488 L HN 0.440 nan 8.230 nan 0.000 0.442 489 R N 0.349 120.844 120.500 -0.008 0.000 2.096 489 R HA -0.124 4.216 4.340 -0.000 0.000 0.240 489 R C 1.360 177.657 176.300 -0.005 0.000 1.139 489 R CA 0.931 57.028 56.100 -0.006 0.000 0.952 489 R CB -0.697 29.598 30.300 -0.008 0.000 0.854 489 R HN 0.307 nan 8.270 nan 0.000 0.436 506 A N 0.338 123.166 122.820 0.013 0.000 2.430 506 A HA 0.627 4.947 4.320 -0.000 0.000 0.243 506 A C 1.435 179.030 177.584 0.017 0.000 1.254 506 A CA 0.924 52.970 52.037 0.015 0.000 0.914 506 A CB 0.133 19.140 19.000 0.012 0.000 0.998 506 A HN 0.604 nan 8.150 nan 0.000 0.515 507 S N 0.168 115.878 115.700 0.017 0.000 2.583 507 S HA 0.442 4.912 4.470 -0.000 0.000 0.239 507 S C -0.042 174.573 174.600 0.025 0.000 0.966 507 S CA -0.073 58.139 58.200 0.019 0.000 0.973 507 S CB -0.326 62.883 63.200 0.015 0.000 0.794 507 S HN 0.438 nan 8.310 nan 0.000 0.463 508 L N 1.395 122.636 121.223 0.029 0.000 2.362 508 L HA 0.541 4.881 4.340 -0.000 0.000 0.271 508 L C -0.263 176.637 176.870 0.049 0.000 1.002 508 L CA -0.469 54.394 54.840 0.038 0.000 0.818 508 L CB 2.317 44.396 42.059 0.033 0.000 1.298 508 L HN 0.091 nan 8.230 nan 0.000 0.420 509 E N 2.104 122.342 120.200 0.064 0.000 2.129 509 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 509 E C -1.707 174.950 176.600 0.095 0.000 0.900 509 E CA -0.524 55.926 56.400 0.083 0.000 0.755 509 E CB 1.956 31.716 29.700 0.100 0.000 1.117 509 E HN 0.275 nan 8.360 nan 0.000 0.410 510 V N 2.715 122.681 119.914 0.087 0.000 2.588 510 V HA 0.831 4.951 4.120 -0.000 0.000 0.304 510 V C -0.468 175.667 176.094 0.069 0.000 1.042 510 V CA -0.601 61.752 62.300 0.090 0.000 0.877 510 V CB 1.467 33.325 31.823 0.059 0.000 0.996 510 V HN 0.782 nan 8.190 nan 0.000 0.425 511 A N 3.760 126.634 122.820 0.091 0.000 2.587 511 A HA 1.005 5.325 4.320 -0.000 0.000 0.293 511 A C -0.913 176.694 177.584 0.039 0.000 1.087 511 A CA -0.458 51.541 52.037 -0.064 0.000 0.692 511 A CB 2.292 21.184 19.000 -0.180 0.000 1.291 511 A HN 1.669 nan 8.150 nan 0.000 0.407 512 V N -1.559 118.284 119.914 -0.118 0.000 3.102 512 V HA 0.883 5.003 4.120 -0.000 0.000 0.312 512 V C -1.220 174.871 176.094 -0.006 0.000 1.135 512 V CA -0.786 61.536 62.300 0.036 0.000 1.022 512 V CB 1.858 33.742 31.823 0.103 0.000 1.056 512 V HN 1.067 nan 8.190 nan 0.000 0.436 513 L N 3.066 124.336 121.223 0.078 0.000 2.556 513 L HA 0.496 4.836 4.340 -0.000 0.000 0.243 513 L C -0.150 176.739 176.870 0.032 0.000 1.331 513 L CA 0.033 54.948 54.840 0.126 0.000 0.927 513 L CB 0.278 42.476 42.059 0.232 0.000 1.219 513 L HN 1.002 nan 8.230 nan 0.000 0.490 514 D N 1.512 121.945 120.400 0.055 0.000 2.390 514 D HA 0.089 4.729 4.640 -0.000 0.000 0.249 514 D C 0.891 177.228 176.300 0.061 0.000 1.144 514 D CA 0.462 54.497 54.000 0.059 0.000 0.880 514 D CB 2.079 42.947 40.800 0.115 0.000 1.182 514 D HN 0.510 nan 8.370 nan 0.000 0.451 515 A N 4.417 127.254 122.820 0.029 0.000 2.168 515 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 515 A C 1.958 179.607 177.584 0.108 0.000 1.152 515 A CA 0.572 52.635 52.037 0.044 0.000 0.716 515 A CB -0.565 18.429 19.000 -0.010 0.000 0.794 515 A HN 0.848 nan 8.150 nan 0.000 0.465 516 N N -0.331 118.443 118.700 0.123 0.000 2.166 516 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 516 N C 0.263 175.960 175.510 0.311 0.000 1.019 516 N CA 0.180 53.346 53.050 0.193 0.000 0.856 516 N CB -0.041 38.533 38.487 0.146 0.000 0.993 516 N HN 0.281 nan 8.380 nan 0.000 0.426 517 R N 1.024 121.647 120.500 0.205 0.000 2.570 517 R HA 0.001 4.341 4.340 -0.000 0.000 0.277 517 R C -1.643 174.755 176.300 0.165 0.000 1.039 517 R CA -1.033 55.158 56.100 0.151 0.000 1.065 517 R CB 0.178 30.544 30.300 0.110 0.000 0.964 517 R HN 0.268 nan 8.270 nan 0.000 0.428 518 P HA -0.101 nan 4.420 nan 0.000 0.216 518 P C 0.890 178.200 177.300 0.016 0.000 1.153 518 P CA 1.390 64.387 63.100 -0.172 0.000 0.848 518 P CB 0.332 31.874 31.700 -0.263 0.000 0.787 519 R N -2.023 118.497 120.500 0.034 0.000 3.199 519 R HA 0.225 4.565 4.340 -0.000 0.000 0.158 519 R C 0.352 176.692 176.300 0.066 0.000 1.302 519 R CA -0.207 55.929 56.100 0.061 0.000 1.139 519 R CB 0.541 30.856 30.300 0.025 0.000 1.304 519 R HN -0.149 nan 8.270 nan 0.000 0.483 520 R N 1.434 121.965 120.500 0.052 0.000 2.291 520 R HA 0.190 4.530 4.340 -0.000 0.000 0.333 520 R C 0.312 176.683 176.300 0.118 0.000 1.082 520 R CA 0.243 56.387 56.100 0.072 0.000 0.948 520 R CB 1.443 31.780 30.300 0.062 0.000 1.009 520 R HN 0.392 nan 8.270 nan 0.000 0.460 521 A N 4.545 127.451 122.820 0.143 0.000 2.016 521 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 521 A C 0.686 178.390 177.584 0.200 0.000 1.162 521 A CA 0.250 52.380 52.037 0.155 0.000 0.662 521 A CB -0.015 19.068 19.000 0.138 0.000 0.812 521 A HN 0.619 nan 8.150 nan 0.000 0.450 522 F N 1.001 121.010 119.950 0.098 0.000 2.529 522 F HA 0.417 4.944 4.527 -0.000 0.000 0.365 522 F C 0.765 176.627 175.800 0.103 0.000 1.102 522 F CA 0.300 58.371 58.000 0.118 0.000 1.271 522 F CB 0.382 39.443 39.000 0.103 0.000 1.120 522 F HN 0.124 nan 8.300 nan 0.000 0.579 523 R N 6.066 126.324 120.500 -0.402 0.000 2.515 523 R HA 0.327 4.667 4.340 -0.000 0.000 0.278 523 R C -1.330 174.754 176.300 -0.360 0.000 1.107 523 R CA -0.804 55.173 56.100 -0.204 0.000 0.945 523 R CB 1.442 31.706 30.300 -0.059 0.000 1.219 523 R HN 0.783 nan 8.270 nan 0.000 0.434 524 R N 4.188 124.588 120.500 -0.167 0.000 2.428 524 R HA 0.483 4.823 4.340 -0.000 0.000 0.294 524 R C -0.063 176.223 176.300 -0.024 0.000 1.000 524 R CA -0.571 55.475 56.100 -0.090 0.000 0.960 524 R CB 1.280 31.619 30.300 0.064 0.000 1.076 524 R HN 0.418 nan 8.270 nan 0.000 0.475 525 I N 2.267 122.832 120.570 -0.010 0.000 2.328 525 I HA 0.180 4.350 4.170 -0.000 0.000 0.287 525 I C 0.420 176.550 176.117 0.021 0.000 1.012 525 I CA -0.343 60.961 61.300 0.006 0.000 1.195 525 I CB 1.682 39.682 38.000 0.001 0.000 1.350 525 I HN 0.589 nan 8.210 nan 0.000 0.464 526 T N 3.714 118.282 114.554 0.023 0.000 2.914 526 T HA 0.155 4.505 4.350 -0.000 0.000 0.313 526 T C 1.512 176.224 174.700 0.021 0.000 1.137 526 T CA 0.242 62.358 62.100 0.028 0.000 0.946 526 T CB 0.730 69.616 68.868 0.030 0.000 1.558 526 T HN 0.786 nan 8.240 nan 0.000 0.565 527 G N 0.253 109.065 108.800 0.020 0.000 2.421 527 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 527 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 527 G C 1.912 176.819 174.900 0.011 0.000 1.171 527 G CA 1.252 46.362 45.100 0.016 0.000 0.775 527 G HN 0.612 nan 8.290 nan 0.000 0.543 528 S N 0.989 116.695 115.700 0.010 0.000 2.356 528 S HA 0.042 4.512 4.470 -0.000 0.000 0.223 528 S C 2.717 177.319 174.600 0.004 0.000 1.032 528 S CA 1.761 59.965 58.200 0.007 0.000 1.005 528 S CB -0.528 62.677 63.200 0.007 0.000 0.867 528 S HN 0.568 nan 8.310 nan 0.000 0.449 529 A N 1.196 124.019 122.820 0.005 0.000 1.933 529 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 529 A C 2.173 179.756 177.584 -0.002 0.000 1.175 529 A CA 1.519 53.556 52.037 0.000 0.000 0.628 529 A CB -0.883 18.118 19.000 0.001 0.000 0.814 529 A HN 0.541 nan 8.150 nan 0.000 0.444 530 L N 0.231 121.455 121.223 0.003 0.000 2.046 530 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 530 L C 2.682 179.552 176.870 -0.000 0.000 1.077 530 L CA 2.143 56.985 54.840 0.003 0.000 0.747 530 L CB -0.763 41.302 42.059 0.011 0.000 0.896 530 L HN 0.521 nan 8.230 nan 0.000 0.432 531 Q N -1.073 118.728 119.800 0.001 0.000 2.119 531 Q HA -0.152 4.188 4.340 -0.000 0.000 0.201 531 Q C 2.205 178.202 176.000 -0.005 0.000 0.972 531 Q CA 1.523 57.326 55.803 -0.001 0.000 0.847 531 Q CB -0.466 28.272 28.738 0.001 0.000 0.903 531 Q HN 0.590 nan 8.270 nan 0.000 0.433 532 A N 1.596 124.412 122.820 -0.006 0.000 1.902 532 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 532 A C 2.170 179.745 177.584 -0.015 0.000 1.181 532 A CA 0.992 53.023 52.037 -0.010 0.000 0.623 532 A CB -0.667 18.327 19.000 -0.009 0.000 0.818 532 A HN 0.267 nan 8.150 nan 0.000 0.443 533 L N -0.840 120.373 121.223 -0.017 0.000 2.093 533 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 533 L C 0.901 177.758 176.870 -0.021 0.000 1.085 533 L CA 0.609 55.435 54.840 -0.024 0.000 0.755 533 L CB -0.439 41.604 42.059 -0.027 0.000 0.904 533 L HN 0.331 nan 8.230 nan 0.000 0.435 534 L N 0.000 121.215 121.223 -0.014 0.000 2.949 534 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 534 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 534 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 534 L HN 0.000 nan 8.230 nan 0.000 0.502