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_w 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 0.000 176.628 176.600 0.047 0.000 1.382 310 E CA 0.000 56.423 56.400 0.039 0.000 0.976 310 E CB 0.000 29.716 29.700 0.028 0.000 0.812 311 Q N -0.285 119.538 119.800 0.038 0.000 2.194 311 Q HA 0.459 4.799 4.340 -0.000 0.000 0.214 311 Q C 0.586 176.606 176.000 0.034 0.000 0.838 311 Q CA 0.630 56.456 55.803 0.040 0.000 0.972 311 Q CB 0.758 29.515 28.738 0.031 0.000 1.131 311 Q HN 0.535 nan 8.270 nan 0.000 0.498 312 A N -0.032 122.804 122.820 0.026 0.000 2.140 312 A HA 0.117 4.437 4.320 -0.000 0.000 0.209 312 A C 1.660 179.247 177.584 0.005 0.000 1.181 312 A CA -0.036 52.008 52.037 0.011 0.000 0.824 312 A CB -0.047 18.952 19.000 -0.001 0.000 0.879 312 A HN 0.449 nan 8.150 nan 0.000 0.480 313 M N 0.065 119.682 119.600 0.028 0.000 2.435 313 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 313 M C 1.836 178.226 176.300 0.149 0.000 1.065 313 M CA 1.331 56.675 55.300 0.074 0.000 1.076 313 M CB -0.266 32.413 32.600 0.132 0.000 1.403 313 M HN 0.395 nan 8.290 nan 0.000 0.454 314 R N -1.381 119.182 120.500 0.103 0.000 2.140 314 R HA 0.002 4.342 4.340 -0.000 0.000 0.213 314 R C 2.064 178.410 176.300 0.078 0.000 1.059 314 R CA 0.878 57.045 56.100 0.110 0.000 1.000 314 R CB -0.219 30.127 30.300 0.077 0.000 0.910 314 R HN 0.464 nan 8.270 nan 0.000 0.455 315 E N 1.323 121.547 120.200 0.040 0.000 2.038 315 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 315 E C 1.896 178.499 176.600 0.005 0.000 1.000 315 E CA 1.364 57.772 56.400 0.013 0.000 0.803 315 E CB 0.161 29.858 29.700 -0.005 0.000 0.750 315 E HN 0.230 nan 8.360 nan 0.000 0.448 316 R N 0.025 120.513 120.500 -0.019 0.000 2.083 316 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 316 R C 2.667 179.016 176.300 0.080 0.000 1.137 316 R CA 1.424 57.488 56.100 -0.060 0.000 0.951 316 R CB -0.607 29.503 30.300 -0.316 0.000 0.851 316 R HN 0.049 nan 8.270 nan 0.000 0.434 317 S N 0.259 116.112 115.700 0.256 0.000 2.419 317 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 317 S C 1.718 176.314 174.600 -0.008 0.000 1.019 317 S CA 1.201 59.575 58.200 0.290 0.000 0.982 317 S CB -0.065 63.364 63.200 0.382 0.000 0.789 317 S HN 0.235 nan 8.310 nan 0.000 0.490 318 E N 0.804 121.009 120.200 0.008 0.000 2.021 318 E HA -0.015 4.335 4.350 -0.000 0.000 0.189 318 E C 2.085 178.642 176.600 -0.071 0.000 0.980 318 E CA 0.677 57.060 56.400 -0.029 0.000 0.803 318 E CB -0.880 28.820 29.700 0.001 0.000 0.766 318 E HN 0.450 nan 8.360 nan 0.000 0.449 319 L N 1.242 122.432 121.223 -0.055 0.000 2.010 319 L HA -0.271 4.069 4.340 -0.000 0.000 0.219 319 L C 2.194 179.007 176.870 -0.095 0.000 1.077 319 L CA 2.618 57.425 54.840 -0.056 0.000 0.773 319 L CB -0.830 41.205 42.059 -0.039 0.000 0.892 319 L HN 0.104 nan 8.230 nan 0.000 0.436 320 A N -0.662 122.059 122.820 -0.165 0.000 1.851 320 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 320 A C 2.548 179.920 177.584 -0.354 0.000 1.195 320 A CA 1.993 53.858 52.037 -0.286 0.000 0.622 320 A CB -0.822 17.865 19.000 -0.523 0.000 0.831 320 A HN 0.509 nan 8.150 nan 0.000 0.444 321 R N -0.225 119.984 120.500 -0.484 0.000 2.159 321 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 321 R C 2.073 178.321 176.300 -0.087 0.000 1.131 321 R CA 1.725 57.676 56.100 -0.248 0.000 0.982 321 R CB -0.189 30.037 30.300 -0.125 0.000 0.868 321 R HN 0.579 nan 8.270 nan 0.000 0.453 322 K N -1.099 119.252 120.400 -0.080 0.000 1.991 322 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 322 K C 2.079 178.667 176.600 -0.021 0.000 1.045 322 K CA 1.238 57.504 56.287 -0.034 0.000 0.937 322 K CB -0.364 32.119 32.500 -0.028 0.000 0.720 322 K HN 0.268 nan 8.250 nan 0.000 0.438 323 G N 1.659 110.442 108.800 -0.027 0.000 2.475 323 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 323 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 323 G C 1.481 176.390 174.900 0.016 0.000 1.125 323 G CA 0.906 46.004 45.100 -0.003 0.000 0.755 323 G HN 0.168 nan 8.290 nan 0.000 0.565 324 I N 1.038 121.615 120.570 0.010 0.000 2.353 324 I HA -0.034 4.136 4.170 -0.000 0.000 0.248 324 I C 3.059 179.194 176.117 0.030 0.000 1.119 324 I CA 0.786 62.107 61.300 0.035 0.000 1.417 324 I CB -0.124 37.910 38.000 0.055 0.000 1.078 324 I HN 0.212 nan 8.210 nan 0.000 0.421 325 A N 0.739 123.571 122.820 0.020 0.000 2.239 325 A HA -0.060 4.260 4.320 -0.000 0.000 0.209 325 A C 2.130 179.725 177.584 0.019 0.000 1.171 325 A CA 0.929 52.978 52.037 0.021 0.000 0.768 325 A CB -0.488 18.522 19.000 0.017 0.000 0.790 325 A HN 0.367 nan 8.150 nan 0.000 0.478 326 R N -0.947 119.565 120.500 0.020 0.000 2.334 326 R HA 0.378 4.718 4.340 -0.000 0.000 0.212 326 R C 0.807 177.125 176.300 0.029 0.000 0.897 326 R CA 0.477 56.590 56.100 0.021 0.000 1.056 326 R CB 0.253 30.564 30.300 0.018 0.000 1.046 326 R HN 0.402 nan 8.270 nan 0.000 0.513 327 A N 1.260 124.102 122.820 0.036 0.000 2.252 327 A HA 0.373 4.693 4.320 -0.000 0.000 0.305 327 A C -0.288 177.316 177.584 0.034 0.000 1.097 327 A CA -0.622 51.444 52.037 0.047 0.000 0.849 327 A CB 0.533 19.574 19.000 0.068 0.000 1.142 327 A HN -0.080 nan 8.150 nan 0.000 0.499 328 K N 0.972 121.395 120.400 0.038 0.000 2.355 328 K HA 0.246 4.566 4.320 -0.000 0.000 0.270 328 K C 0.075 176.682 176.600 0.011 0.000 1.003 328 K CA 0.183 56.486 56.287 0.026 0.000 0.957 328 K CB 0.486 33.006 32.500 0.034 0.000 0.939 328 K HN 0.584 nan 8.250 nan 0.000 0.482 329 S N 0.622 116.327 115.700 0.009 0.000 2.601 329 S HA 0.423 4.893 4.470 -0.000 0.000 0.271 329 S C -0.046 174.554 174.600 -0.000 0.000 1.305 329 S CA -0.851 57.351 58.200 0.003 0.000 1.022 329 S CB 1.108 64.312 63.200 0.007 0.000 0.940 329 S HN 0.304 nan 8.310 nan 0.000 0.525 330 V N 2.080 121.991 119.914 -0.004 0.000 2.841 330 V HA 0.603 4.723 4.120 -0.000 0.000 0.310 330 V C -0.803 175.306 176.094 0.025 0.000 1.090 330 V CA -0.656 61.648 62.300 0.007 0.000 0.930 330 V CB 2.115 33.923 31.823 -0.026 0.000 1.014 330 V HN 0.642 nan 8.190 nan 0.000 0.425 331 V N 2.267 122.209 119.914 0.046 0.000 2.709 331 V HA 0.905 5.025 4.120 -0.000 0.000 0.308 331 V C -0.209 175.908 176.094 0.038 0.000 1.062 331 V CA -0.425 61.895 62.300 0.034 0.000 0.901 331 V CB 2.051 33.871 31.823 -0.005 0.000 1.003 331 V HN 1.097 nan 8.190 nan 0.000 0.425 332 A N 5.894 128.710 122.820 -0.007 0.000 2.353 332 A HA 0.969 5.289 4.320 -0.000 0.000 0.299 332 A C -1.062 176.436 177.584 -0.143 0.000 1.089 332 A CA -0.471 51.470 52.037 -0.160 0.000 0.736 332 A CB 1.191 20.105 19.000 -0.143 0.000 1.195 332 A HN 1.127 nan 8.150 nan 0.000 0.447 333 L N 0.248 121.354 121.223 -0.195 0.000 2.422 333 L HA 0.974 5.314 4.340 -0.000 0.000 0.264 333 L C 0.054 176.860 176.870 -0.107 0.000 0.984 333 L CA -1.047 53.703 54.840 -0.150 0.000 0.819 333 L CB 1.931 43.854 42.059 -0.227 0.000 1.330 333 L HN 0.719 nan 8.230 nan 0.000 0.410 334 A N 2.051 124.838 122.820 -0.054 0.000 2.440 334 A HA 0.579 4.899 4.320 -0.000 0.000 0.251 334 A C -0.839 176.843 177.584 0.163 0.000 1.089 334 A CA 0.127 52.181 52.037 0.027 0.000 0.779 334 A CB -0.023 19.023 19.000 0.077 0.000 1.022 334 A HN 0.974 nan 8.150 nan 0.000 0.492 335 Y N -0.371 119.945 120.300 0.026 0.000 2.615 335 Y HA 0.617 5.167 4.550 -0.000 0.000 0.341 335 Y C 0.734 176.658 175.900 0.040 0.000 1.089 335 Y CA -0.524 57.606 58.100 0.050 0.000 1.049 335 Y CB 0.956 39.423 38.460 0.011 0.000 1.296 335 Y HN 0.697 nan 8.280 nan 0.000 0.470 336 A N 1.662 124.639 122.820 0.262 0.000 1.908 336 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 336 A C 2.004 179.465 177.584 -0.206 0.000 1.181 336 A CA 2.224 54.296 52.037 0.057 0.000 0.627 336 A CB -1.638 17.460 19.000 0.164 0.000 0.818 336 A HN 1.301 nan 8.150 nan 0.000 0.445 337 G N -1.408 107.184 108.800 -0.346 0.000 2.418 337 G HA2 0.342 4.302 3.960 -0.000 0.000 0.217 337 G HA3 0.342 4.302 3.960 -0.000 0.000 0.217 337 G C 0.816 175.238 174.900 -0.796 0.000 1.158 337 G CA 1.248 46.141 45.100 -0.344 0.000 0.771 337 G HN 1.555 nan 8.290 nan 0.000 0.545 338 G N -2.144 105.677 108.800 -1.631 0.000 2.327 338 G HA2 0.347 4.307 3.960 -0.000 0.000 0.291 338 G HA3 0.347 4.307 3.960 -0.000 0.000 0.291 338 G C -1.292 173.198 174.900 -0.683 0.000 1.290 338 G CA -0.225 44.426 45.100 -0.748 0.000 0.857 338 G HN 0.445 nan 8.290 nan 0.000 0.520 339 V N 0.173 119.932 119.914 -0.257 0.000 2.811 339 V HA 0.533 4.653 4.120 -0.000 0.000 0.302 339 V C 0.183 176.221 176.094 -0.092 0.000 1.063 339 V CA 0.043 62.235 62.300 -0.180 0.000 1.088 339 V CB 1.315 32.998 31.823 -0.233 0.000 0.982 339 V HN 0.854 nan 8.190 nan 0.000 0.485 340 L N 4.714 125.850 121.223 -0.145 0.000 2.385 340 L HA 0.654 4.994 4.340 -0.000 0.000 0.273 340 L C -1.198 175.482 176.870 -0.316 0.000 0.990 340 L CA 0.061 54.846 54.840 -0.092 0.000 0.821 340 L CB 1.611 43.701 42.059 0.052 0.000 1.279 340 L HN 0.435 nan 8.230 nan 0.000 0.412 341 F N 4.575 124.555 119.950 0.050 0.000 2.444 341 F HA 0.709 5.236 4.527 -0.000 0.000 0.342 341 F C -0.322 175.488 175.800 0.017 0.000 1.121 341 F CA -0.724 57.301 58.000 0.041 0.000 0.997 341 F CB 2.050 41.099 39.000 0.081 0.000 1.130 341 F HN 0.109 nan 8.300 nan 0.000 0.454 342 V N 2.920 122.934 119.914 0.166 0.000 2.524 342 V HA 0.821 4.941 4.120 -0.000 0.000 0.297 342 V C -0.637 175.506 176.094 0.082 0.000 1.035 342 V CA -0.822 61.536 62.300 0.095 0.000 0.867 342 V CB 1.472 33.314 31.823 0.032 0.000 1.004 342 V HN 0.899 nan 8.190 nan 0.000 0.426 343 A N 3.725 126.590 122.820 0.076 0.000 2.386 343 A HA 0.830 5.150 4.320 -0.000 0.000 0.311 343 A C -0.258 177.349 177.584 0.040 0.000 1.068 343 A CA -0.754 51.313 52.037 0.050 0.000 0.743 343 A CB 1.204 20.232 19.000 0.047 0.000 1.258 343 A HN 0.978 nan 8.150 nan 0.000 0.429 344 E N 1.607 121.823 120.200 0.028 0.000 2.290 344 E HA 0.385 4.735 4.350 -0.000 0.000 0.277 344 E C -0.703 175.917 176.600 0.032 0.000 1.035 344 E CA -0.450 55.965 56.400 0.025 0.000 0.873 344 E CB 0.650 30.360 29.700 0.017 0.000 1.029 344 E HN 0.386 nan 8.360 nan 0.000 0.419 345 N N 4.440 123.160 118.700 0.033 0.000 2.629 345 N HA 0.201 4.941 4.740 -0.000 0.000 0.277 345 N C -2.470 173.055 175.510 0.025 0.000 1.188 345 N CA -1.951 51.122 53.050 0.038 0.000 0.835 345 N CB 1.811 40.332 38.487 0.056 0.000 1.420 345 N HN 0.206 nan 8.380 nan 0.000 0.542 346 P HA -0.049 nan 4.420 nan 0.000 0.214 346 P C 0.268 177.568 177.300 -0.000 0.000 1.162 346 P CA 0.718 63.822 63.100 0.006 0.000 0.874 346 P CB 0.138 31.839 31.700 0.001 0.000 0.784 347 S N -0.012 115.682 115.700 -0.011 0.000 2.558 347 S HA -0.073 4.397 4.470 -0.000 0.000 0.291 347 S C 1.363 175.957 174.600 -0.010 0.000 1.306 347 S CA -0.119 58.065 58.200 -0.027 0.000 1.056 347 S CB 0.139 63.297 63.200 -0.068 0.000 0.836 347 S HN 0.156 nan 8.310 nan 0.000 0.504 348 R N 1.831 122.324 120.500 -0.012 0.000 2.334 348 R HA 0.169 4.509 4.340 -0.000 0.000 0.212 348 R C 1.375 177.680 176.300 0.007 0.000 0.897 348 R CA 0.749 56.852 56.100 0.005 0.000 1.056 348 R CB -0.190 30.113 30.300 0.006 0.000 1.046 348 R HN 0.600 nan 8.270 nan 0.000 0.513 349 S N 0.132 115.823 115.700 -0.016 0.000 2.520 349 S HA 0.290 4.760 4.470 -0.000 0.000 0.219 349 S C 0.560 175.141 174.600 -0.031 0.000 1.028 349 S CA -0.643 57.549 58.200 -0.014 0.000 0.921 349 S CB 0.210 63.395 63.200 -0.026 0.000 0.844 349 S HN 0.114 nan 8.310 nan 0.000 0.495 350 L N 2.439 123.608 121.223 -0.091 0.000 2.282 350 L HA 0.537 4.877 4.340 -0.000 0.000 0.288 350 L C -0.441 176.452 176.870 0.038 0.000 1.033 350 L CA -0.411 54.309 54.840 -0.199 0.000 0.807 350 L CB 1.490 43.205 42.059 -0.573 0.000 1.209 350 L HN 0.216 nan 8.230 nan 0.000 0.423 351 Q N 2.779 122.752 119.800 0.288 0.000 2.337 351 Q HA 0.358 4.698 4.340 -0.000 0.000 0.266 351 Q C -0.363 175.960 176.000 0.538 0.000 1.023 351 Q CA -0.716 55.291 55.803 0.339 0.000 0.829 351 Q CB 2.884 31.775 28.738 0.255 0.000 1.306 351 Q HN 0.493 nan 8.270 nan 0.000 0.449 352 K N 1.025 121.643 120.400 0.363 0.000 2.353 352 K HA 0.317 4.637 4.320 -0.000 0.000 0.195 352 K C 0.131 176.797 176.600 0.111 0.000 1.031 352 K CA 0.407 56.836 56.287 0.236 0.000 1.079 352 K CB 0.762 33.286 32.500 0.041 0.000 0.857 352 K HN 0.472 nan 8.250 nan 0.000 0.535 353 I N 0.085 120.752 120.570 0.163 0.000 2.608 353 I HA 0.260 4.430 4.170 -0.000 0.000 0.295 353 I C -0.454 175.758 176.117 0.158 0.000 1.049 353 I CA -0.792 60.557 61.300 0.081 0.000 1.063 353 I CB 2.138 40.170 38.000 0.053 0.000 1.248 353 I HN -0.142 nan 8.210 nan 0.000 0.424 354 S N 3.820 119.539 115.700 0.032 0.000 2.615 354 S HA 0.313 4.783 4.470 -0.000 0.000 0.269 354 S C -1.690 172.432 174.600 -0.797 0.000 1.161 354 S CA -0.714 57.290 58.200 -0.327 0.000 0.817 354 S CB 2.060 65.167 63.200 -0.154 0.000 1.131 354 S HN 0.698 nan 8.310 nan 0.000 0.467 355 E N 1.799 121.331 120.200 -1.113 0.000 2.134 355 E HA 0.409 4.759 4.350 -0.000 0.000 0.278 355 E C 0.122 176.552 176.600 -0.282 0.000 0.959 355 E CA -0.440 55.475 56.400 -0.807 0.000 0.783 355 E CB 0.870 30.090 29.700 -0.801 0.000 1.095 355 E HN 0.683 nan 8.360 nan 0.000 0.399 356 L N 4.132 125.317 121.223 -0.064 0.000 2.357 356 L HA 0.196 4.536 4.340 -0.000 0.000 0.211 356 L C 0.195 177.195 176.870 0.218 0.000 1.075 356 L CA 0.348 55.220 54.840 0.054 0.000 0.830 356 L CB 0.260 42.398 42.059 0.132 0.000 0.996 356 L HN 0.577 nan 8.230 nan 0.000 0.467 357 Y N -1.122 119.191 120.300 0.020 0.000 2.900 357 Y HA 0.119 4.669 4.550 -0.000 0.000 0.318 357 Y C 0.327 176.263 175.900 0.061 0.000 1.457 357 Y CA -1.148 56.978 58.100 0.044 0.000 1.082 357 Y CB 0.610 39.109 38.460 0.065 0.000 1.419 357 Y HN -0.165 nan 8.280 nan 0.000 0.459 358 D N 0.027 120.307 120.400 -0.200 0.000 2.123 358 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 358 D C 1.192 177.522 176.300 0.049 0.000 0.992 358 D CA 1.606 55.555 54.000 -0.085 0.000 0.833 358 D CB 0.187 40.937 40.800 -0.084 0.000 0.954 358 D HN 0.260 nan 8.370 nan 0.000 0.455 359 R N -0.045 120.506 120.500 0.085 0.000 2.476 359 R HA 0.231 4.571 4.340 -0.000 0.000 0.276 359 R C 0.080 176.460 176.300 0.133 0.000 0.941 359 R CA -0.157 55.967 56.100 0.039 0.000 1.088 359 R CB 0.561 30.753 30.300 -0.180 0.000 1.216 359 R HN 0.168 nan 8.270 nan 0.000 0.533 360 V N -0.796 119.242 119.914 0.206 0.000 2.540 360 V HA 0.924 5.044 4.120 -0.000 0.000 0.302 360 V C -0.294 175.962 176.094 0.271 0.000 1.035 360 V CA -0.593 61.854 62.300 0.245 0.000 0.873 360 V CB 1.770 33.729 31.823 0.227 0.000 0.992 360 V HN 0.212 nan 8.190 nan 0.000 0.428 361 G N 4.331 113.342 108.800 0.351 0.000 2.735 361 G HA2 0.808 4.768 3.960 -0.000 0.000 0.301 361 G HA3 0.808 4.768 3.960 -0.000 0.000 0.301 361 G C -1.622 173.452 174.900 0.290 0.000 1.279 361 G CA -0.741 44.538 45.100 0.299 0.000 1.019 361 G HN 1.325 nan 8.290 nan 0.000 0.497 362 F N -0.119 119.730 119.950 -0.169 0.000 2.588 362 F HA 0.748 5.275 4.527 -0.000 0.000 0.314 362 F C -0.696 174.909 175.800 -0.325 0.000 1.134 362 F CA -1.016 56.906 58.000 -0.131 0.000 0.961 362 F CB 1.685 40.656 39.000 -0.049 0.000 1.239 362 F HN 0.837 nan 8.300 nan 0.000 0.448 363 A N 3.951 126.329 122.820 -0.736 0.000 2.449 363 A HA 1.011 5.331 4.320 -0.000 0.000 0.302 363 A C -1.708 175.350 177.584 -0.876 0.000 1.048 363 A CA -0.156 51.491 52.037 -0.651 0.000 0.708 363 A CB 1.395 20.253 19.000 -0.236 0.000 1.274 363 A HN 1.833 nan 8.150 nan 0.000 0.410 364 A N 0.333 122.668 122.820 -0.809 0.000 2.556 364 A HA 1.000 5.320 4.320 -0.000 0.000 0.294 364 A C -0.404 176.714 177.584 -0.777 0.000 1.091 364 A CA -0.058 51.482 52.037 -0.829 0.000 0.704 364 A CB 1.511 19.946 19.000 -0.942 0.000 1.300 364 A HN 2.547 nan 8.150 nan 0.000 0.406 365 A N -0.356 122.139 122.820 -0.542 0.000 2.435 365 A HA 1.010 5.330 4.320 -0.000 0.000 0.304 365 A C 0.303 177.796 177.584 -0.152 0.000 1.064 365 A CA 0.231 52.064 52.037 -0.340 0.000 0.727 365 A CB 1.275 20.183 19.000 -0.154 0.000 1.284 365 A HN 2.856 nan 8.150 nan 0.000 0.415 366 G N 0.529 109.353 108.800 0.040 0.000 2.236 366 G HA2 0.113 4.073 3.960 -0.000 0.000 0.231 366 G HA3 0.113 4.073 3.960 -0.000 0.000 0.231 366 G C -0.624 174.482 174.900 0.344 0.000 1.334 366 G CA -0.293 44.916 45.100 0.181 0.000 1.137 366 G HN 0.821 nan 8.290 nan 0.000 0.482 367 K N 0.497 121.064 120.400 0.280 0.000 2.312 367 K HA 0.465 4.785 4.320 -0.000 0.000 0.287 367 K C 1.070 177.741 176.600 0.119 0.000 1.062 367 K CA -0.437 55.956 56.287 0.176 0.000 0.934 367 K CB 0.461 32.980 32.500 0.031 0.000 1.027 367 K HN 0.385 nan 8.250 nan 0.000 0.478 368 F N 5.518 125.384 119.950 -0.138 0.000 2.026 368 F HA -0.324 4.203 4.527 -0.000 0.000 0.296 368 F C 2.096 177.484 175.800 -0.685 0.000 1.133 368 F CA 2.348 59.936 58.000 -0.686 0.000 1.188 368 F CB -0.255 38.533 39.000 -0.354 0.000 0.968 368 F HN 0.769 nan 8.300 nan 0.000 0.476 369 N N 0.528 119.069 118.700 -0.265 0.000 2.182 369 N HA -0.273 4.467 4.740 -0.000 0.000 0.192 369 N C 1.419 176.674 175.510 -0.425 0.000 1.007 369 N CA 2.217 55.078 53.050 -0.315 0.000 0.873 369 N CB -0.927 37.492 38.487 -0.114 0.000 0.998 369 N HN 0.583 nan 8.380 nan 0.000 0.436 370 E N 0.091 120.026 120.200 -0.442 0.000 2.042 370 E HA -0.053 4.297 4.350 -0.000 0.000 0.189 370 E C 1.925 178.419 176.600 -0.176 0.000 0.974 370 E CA 1.071 57.179 56.400 -0.486 0.000 0.806 370 E CB -0.345 28.882 29.700 -0.789 0.000 0.769 370 E HN 0.555 nan 8.360 nan 0.000 0.451 371 F N 1.550 121.430 119.950 -0.115 0.000 2.293 371 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 371 F C 1.626 177.390 175.800 -0.060 0.000 1.086 371 F CA 1.180 59.185 58.000 0.008 0.000 1.375 371 F CB -0.557 38.468 39.000 0.041 0.000 1.045 371 F HN -0.092 nan 8.300 nan 0.000 0.516 372 D N 0.788 120.727 120.400 -0.767 0.000 2.084 372 D HA -0.236 4.404 4.640 -0.000 0.000 0.196 372 D C 2.055 178.182 176.300 -0.288 0.000 0.985 372 D CA 1.718 55.325 54.000 -0.654 0.000 0.826 372 D CB -0.381 39.663 40.800 -1.260 0.000 0.978 372 D HN 0.257 nan 8.370 nan 0.000 0.456 373 N N -0.454 118.099 118.700 -0.245 0.000 2.096 373 N HA -0.202 4.538 4.740 -0.000 0.000 0.195 373 N C 1.790 177.325 175.510 0.042 0.000 1.017 373 N CA 1.487 54.501 53.050 -0.061 0.000 0.870 373 N CB -0.300 38.198 38.487 0.018 0.000 1.024 373 N HN 0.286 nan 8.380 nan 0.000 0.434 374 L N -0.315 120.987 121.223 0.131 0.000 2.093 374 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 374 L C 2.659 179.624 176.870 0.158 0.000 1.085 374 L CA 0.917 55.901 54.840 0.239 0.000 0.755 374 L CB -0.471 41.772 42.059 0.306 0.000 0.904 374 L HN 0.283 nan 8.230 nan 0.000 0.435 375 R N 0.545 120.975 120.500 -0.116 0.000 2.091 375 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 375 R C 2.470 178.624 176.300 -0.243 0.000 1.136 375 R CA 1.465 57.236 56.100 -0.548 0.000 0.959 375 R CB -0.052 29.823 30.300 -0.709 0.000 0.856 375 R HN 0.309 nan 8.270 nan 0.000 0.437 376 R N -0.700 119.720 120.500 -0.132 0.000 2.070 376 R HA -0.073 4.267 4.340 -0.000 0.000 0.233 376 R C 2.440 178.725 176.300 -0.025 0.000 1.137 376 R CA 1.375 57.430 56.100 -0.075 0.000 0.945 376 R CB -0.690 29.575 30.300 -0.059 0.000 0.845 376 R HN 0.387 nan 8.270 nan 0.000 0.430 377 G N 0.426 109.232 108.800 0.010 0.000 2.469 377 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 377 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 377 G C 1.484 176.385 174.900 0.001 0.000 1.136 377 G CA 1.017 46.130 45.100 0.022 0.000 0.759 377 G HN 0.471 nan 8.290 nan 0.000 0.562 378 G N 1.044 109.839 108.800 -0.007 0.000 2.414 378 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.215 378 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.215 378 G C 1.770 176.684 174.900 0.024 0.000 1.188 378 G CA 0.790 45.841 45.100 -0.081 0.000 0.783 378 G HN 0.425 nan 8.290 nan 0.000 0.537 379 I N 0.105 120.678 120.570 0.004 0.000 2.118 379 I HA -0.258 3.912 4.170 -0.000 0.000 0.241 379 I C 3.062 179.211 176.117 0.053 0.000 1.070 379 I CA 1.248 62.565 61.300 0.030 0.000 1.327 379 I CB -0.307 37.681 38.000 -0.020 0.000 1.034 379 I HN 0.153 nan 8.210 nan 0.000 0.405 380 Q N 0.234 120.056 119.800 0.036 0.000 2.062 380 Q HA -0.283 4.057 4.340 -0.000 0.000 0.209 380 Q C 2.199 178.236 176.000 0.061 0.000 0.996 380 Q CA 2.326 58.153 55.803 0.039 0.000 0.859 380 Q CB -0.663 28.096 28.738 0.036 0.000 0.920 380 Q HN 0.527 nan 8.270 nan 0.000 0.415 381 F N 0.536 120.441 119.950 -0.076 0.000 2.075 381 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 381 F C 2.180 177.920 175.800 -0.099 0.000 1.113 381 F CA 1.631 59.575 58.000 -0.093 0.000 1.218 381 F CB -0.473 38.437 39.000 -0.150 0.000 0.984 381 F HN 0.077 nan 8.300 nan 0.000 0.472 382 A N 0.294 123.139 122.820 0.041 0.000 1.859 382 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 382 A C 2.093 179.534 177.584 -0.239 0.000 1.198 382 A CA 2.179 54.098 52.037 -0.197 0.000 0.629 382 A CB -1.323 17.615 19.000 -0.104 0.000 0.830 382 A HN 0.493 nan 8.150 nan 0.000 0.446 383 D N -0.910 119.505 120.400 0.024 0.000 2.133 383 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 383 D C 2.065 178.390 176.300 0.042 0.000 0.997 383 D CA 1.884 55.973 54.000 0.147 0.000 0.840 383 D CB -0.510 40.359 40.800 0.116 0.000 0.947 383 D HN 0.425 nan 8.370 nan 0.000 0.452 384 T N 1.129 115.644 114.554 -0.066 0.000 2.674 384 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 384 T C 1.946 176.598 174.700 -0.080 0.000 1.039 384 T CA 0.876 62.931 62.100 -0.075 0.000 1.150 384 T CB 0.090 68.877 68.868 -0.136 0.000 0.864 384 T HN 0.082 nan 8.240 nan 0.000 0.427 385 R N 0.720 121.055 120.500 -0.275 0.000 2.083 385 R HA -0.048 4.292 4.340 -0.000 0.000 0.237 385 R C 2.816 179.134 176.300 0.030 0.000 1.137 385 R CA 1.644 57.645 56.100 -0.163 0.000 0.951 385 R CB -1.439 28.595 30.300 -0.443 0.000 0.851 385 R HN 0.505 nan 8.270 nan 0.000 0.434 386 G N -0.181 108.598 108.800 -0.035 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 1.391 176.396 174.900 0.175 0.000 1.125 386 G CA 0.772 45.944 45.100 0.121 0.000 0.755 386 G HN 0.374 nan 8.290 nan 0.000 0.565 387 Y N 1.398 121.715 120.300 0.029 0.000 2.314 387 Y HA 0.323 4.873 4.550 -0.000 0.000 0.294 387 Y C 2.743 178.607 175.900 -0.061 0.000 1.119 387 Y CA 0.837 58.935 58.100 -0.003 0.000 1.179 387 Y CB -0.039 38.411 38.460 -0.017 0.000 1.025 387 Y HN 0.211 nan 8.280 nan 0.000 0.541 388 A N -1.826 120.970 122.820 -0.041 0.000 2.169 388 A HA 0.115 4.435 4.320 -0.000 0.000 0.212 388 A C 0.504 177.702 177.584 -0.644 0.000 1.153 388 A CA 0.732 52.576 52.037 -0.322 0.000 0.756 388 A CB -0.410 18.420 19.000 -0.283 0.000 0.813 388 A HN 0.542 nan 8.150 nan 0.000 0.471 389 Y N -0.308 119.932 120.300 -0.099 0.000 2.473 389 Y HA 0.368 4.918 4.550 -0.000 0.000 0.094 389 Y C -0.264 175.594 175.900 -0.070 0.000 0.933 389 Y CA -0.266 57.784 58.100 -0.084 0.000 1.798 389 Y CB 0.097 38.513 38.460 -0.073 0.000 1.118 389 Y HN 0.287 nan 8.280 nan 0.000 0.223 390 D N -1.262 119.237 120.400 0.165 0.000 2.531 390 D HA 0.377 5.017 4.640 -0.000 0.000 0.244 390 D C 0.034 176.406 176.300 0.121 0.000 1.090 390 D CA -0.833 53.221 54.000 0.089 0.000 0.989 390 D CB 1.206 42.043 40.800 0.061 0.000 1.433 390 D HN 0.066 nan 8.370 nan 0.000 0.492 391 R N -0.635 119.953 120.500 0.146 0.000 2.235 391 R HA 0.075 4.415 4.340 -0.000 0.000 0.213 391 R C 1.246 177.708 176.300 0.271 0.000 1.059 391 R CA 0.598 56.861 56.100 0.271 0.000 0.997 391 R CB 0.031 30.488 30.300 0.262 0.000 0.884 391 R HN 0.333 nan 8.270 nan 0.000 0.462 392 R N 0.053 120.639 120.500 0.143 0.000 2.320 392 R HA -0.036 4.304 4.340 -0.000 0.000 0.211 392 R C 0.889 177.233 176.300 0.073 0.000 0.931 392 R CA 0.452 56.614 56.100 0.104 0.000 1.071 392 R CB 0.112 30.373 30.300 -0.064 0.000 1.025 392 R HN 0.186 nan 8.270 nan 0.000 0.495 393 D N -0.021 120.401 120.400 0.037 0.000 2.277 393 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 393 D C 0.020 176.282 176.300 -0.062 0.000 0.962 393 D CA 0.382 54.358 54.000 -0.040 0.000 0.865 393 D CB 0.461 41.202 40.800 -0.098 0.000 0.939 393 D HN -0.171 nan 8.370 nan 0.000 0.510 394 V N 1.602 121.471 119.914 -0.075 0.000 2.470 394 V HA 0.330 4.450 4.120 -0.000 0.000 0.276 394 V C 0.485 176.584 176.094 0.009 0.000 1.040 394 V CA 0.264 62.471 62.300 -0.155 0.000 1.008 394 V CB 0.593 32.063 31.823 -0.589 0.000 0.990 394 V HN 0.353 nan 8.190 nan 0.000 0.477 395 T N 1.218 115.776 114.554 0.008 0.000 2.896 395 T HA 0.569 4.919 4.350 -0.000 0.000 0.297 395 T C 1.127 175.840 174.700 0.020 0.000 1.108 395 T CA -0.039 62.091 62.100 0.050 0.000 1.004 395 T CB 1.816 70.708 68.868 0.040 0.000 1.159 395 T HN 0.582 nan 8.240 nan 0.000 0.499 396 G N 0.875 109.711 108.800 0.059 0.000 2.459 396 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 396 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 396 G C 1.515 176.241 174.900 -0.290 0.000 1.183 396 G CA 0.594 45.709 45.100 0.025 0.000 0.776 396 G HN 0.756 nan 8.290 nan 0.000 0.552 397 R N 0.484 120.811 120.500 -0.288 0.000 2.136 397 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 397 R C 2.574 178.679 176.300 -0.324 0.000 1.131 397 R CA 2.457 58.300 56.100 -0.429 0.000 0.937 397 R CB -0.914 29.326 30.300 -0.100 0.000 0.863 397 R HN 0.598 nan 8.270 nan 0.000 0.435 398 Q N 0.000 119.699 119.800 -0.169 0.000 2.020 398 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 398 Q C 2.475 178.365 176.000 -0.183 0.000 0.982 398 Q CA 1.771 57.499 55.803 -0.125 0.000 0.838 398 Q CB -0.145 28.572 28.738 -0.036 0.000 0.899 398 Q HN 0.394 nan 8.270 nan 0.000 0.423 399 L N 0.170 121.299 121.223 -0.158 0.000 2.042 399 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 399 L C 2.565 179.298 176.870 -0.230 0.000 1.076 399 L CA 1.098 55.798 54.840 -0.232 0.000 0.749 399 L CB -0.587 41.430 42.059 -0.072 0.000 0.893 399 L HN 0.338 nan 8.230 nan 0.000 0.432 400 A N 0.062 122.786 122.820 -0.160 0.000 1.883 400 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 400 A C 2.100 179.617 177.584 -0.113 0.000 1.186 400 A CA 2.092 54.077 52.037 -0.086 0.000 0.624 400 A CB -0.774 18.026 19.000 -0.333 0.000 0.822 400 A HN 0.477 nan 8.150 nan 0.000 0.444 401 N N 0.379 118.959 118.700 -0.199 0.000 2.060 401 N HA -0.160 4.580 4.740 -0.000 0.000 0.195 401 N C 1.623 177.016 175.510 -0.194 0.000 1.028 401 N CA 2.002 54.952 53.050 -0.166 0.000 0.861 401 N CB -0.520 37.869 38.487 -0.164 0.000 1.029 401 N HN 0.217 nan 8.380 nan 0.000 0.428 402 V N 0.187 119.905 119.914 -0.327 0.000 2.307 402 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 402 V C 1.890 177.789 176.094 -0.325 0.000 1.045 402 V CA 1.477 63.497 62.300 -0.467 0.000 1.024 402 V CB -0.861 30.401 31.823 -0.935 0.000 0.651 402 V HN 0.246 nan 8.190 nan 0.000 0.449 403 Y N 0.827 121.016 120.300 -0.186 0.000 2.207 403 Y HA -0.205 4.345 4.550 -0.000 0.000 0.287 403 Y C 2.524 178.371 175.900 -0.089 0.000 1.156 403 Y CA 1.033 59.074 58.100 -0.099 0.000 1.182 403 Y CB -1.214 37.230 38.460 -0.027 0.000 0.979 403 Y HN 0.194 nan 8.280 nan 0.000 0.521 404 A N -0.036 122.815 122.820 0.051 0.000 1.865 404 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 404 A C 2.140 179.705 177.584 -0.032 0.000 1.191 404 A CA 1.997 54.029 52.037 -0.008 0.000 0.623 404 A CB -0.816 18.162 19.000 -0.037 0.000 0.826 404 A HN 0.541 nan 8.150 nan 0.000 0.444 405 Q N -1.096 118.667 119.800 -0.061 0.000 2.291 405 Q HA -0.103 4.237 4.340 -0.000 0.000 0.205 405 Q C 2.003 177.971 176.000 -0.054 0.000 0.970 405 Q CA 1.651 57.417 55.803 -0.063 0.000 0.876 405 Q CB -0.253 28.433 28.738 -0.086 0.000 0.935 405 Q HN 0.712 nan 8.270 nan 0.000 0.455 406 T N 0.937 115.458 114.554 -0.054 0.000 2.814 406 T HA 0.013 4.363 4.350 -0.000 0.000 0.254 406 T C 1.882 176.549 174.700 -0.055 0.000 1.037 406 T CA 0.453 62.520 62.100 -0.056 0.000 1.143 406 T CB -0.077 68.766 68.868 -0.042 0.000 0.866 406 T HN 0.147 nan 8.240 nan 0.000 0.431 407 L N 0.897 122.109 121.223 -0.018 0.000 2.083 407 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 407 L C 2.942 179.834 176.870 0.035 0.000 1.083 407 L CA 1.290 56.125 54.840 -0.008 0.000 0.752 407 L CB -0.941 41.134 42.059 0.027 0.000 0.899 407 L HN 0.373 nan 8.230 nan 0.000 0.433 408 G N -0.819 107.987 108.800 0.010 0.000 2.446 408 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 408 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 408 G C 1.569 176.519 174.900 0.082 0.000 1.168 408 G CA 1.329 46.449 45.100 0.034 0.000 0.771 408 G HN 0.258 nan 8.290 nan 0.000 0.551 409 T N 1.321 115.892 114.554 0.029 0.000 2.674 409 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 409 T C 2.402 177.119 174.700 0.028 0.000 1.039 409 T CA 1.125 63.237 62.100 0.021 0.000 1.150 409 T CB -0.213 68.645 68.868 -0.015 0.000 0.864 409 T HN 0.240 nan 8.240 nan 0.000 0.427 410 I N 0.267 120.833 120.570 -0.008 0.000 2.151 410 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 410 I C 2.127 178.287 176.117 0.073 0.000 1.080 410 I CA 1.525 62.807 61.300 -0.030 0.000 1.339 410 I CB -0.412 37.466 38.000 -0.203 0.000 1.039 410 I HN 0.173 nan 8.210 nan 0.000 0.409 411 F N 1.160 121.113 119.950 0.006 0.000 2.269 411 F HA -0.225 4.302 4.527 -0.000 0.000 0.301 411 F C 2.397 178.223 175.800 0.044 0.000 1.082 411 F CA 1.727 59.762 58.000 0.059 0.000 1.360 411 F CB -0.213 38.839 39.000 0.085 0.000 1.041 411 F HN -0.064 nan 8.300 nan 0.000 0.512 412 T N -0.690 113.936 114.554 0.120 0.000 2.866 412 T HA -0.034 4.316 4.350 -0.000 0.000 0.250 412 T C 1.577 176.264 174.700 -0.022 0.000 1.033 412 T CA 1.352 63.478 62.100 0.045 0.000 1.145 412 T CB -0.007 68.917 68.868 0.093 0.000 0.866 412 T HN 0.273 nan 8.240 nan 0.000 0.434 413 E N 0.072 120.269 120.200 -0.006 0.000 2.473 413 E HA 0.186 4.536 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 -0.045 56.349 56.400 -0.011 0.000 0.945 413 E CB 0.622 30.321 29.700 -0.001 0.000 0.990 413 E HN 0.446 nan 8.360 nan 0.000 0.493 414 Q N -0.222 119.570 119.800 -0.013 0.000 2.237 414 Q HA 0.377 4.717 4.340 -0.000 0.000 0.219 414 Q C 0.916 176.909 176.000 -0.011 0.000 0.999 414 Q CA -0.096 55.709 55.803 0.003 0.000 0.959 414 Q CB 1.247 30.005 28.738 0.033 0.000 1.173 414 Q HN 0.089 nan 8.270 nan 0.000 0.527 415 A N 0.942 123.766 122.820 0.007 0.000 1.897 415 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 415 A C 0.674 178.250 177.584 -0.013 0.000 1.181 415 A CA 1.263 53.296 52.037 -0.007 0.000 0.620 415 A CB 0.203 19.205 19.000 0.004 0.000 0.821 415 A HN 0.475 nan 8.150 nan 0.000 0.443 416 K N 0.413 120.827 120.400 0.023 0.000 2.397 416 K HA 0.389 4.709 4.320 -0.000 0.000 0.253 416 K C -3.096 173.564 176.600 0.101 0.000 0.932 416 K CA -2.485 53.819 56.287 0.030 0.000 0.795 416 K CB 1.989 34.510 32.500 0.035 0.000 1.159 416 K HN 0.020 nan 8.250 nan 0.000 0.424 417 P HA -0.036 nan 4.420 nan 0.000 0.269 417 P C -0.837 176.679 177.300 0.359 0.000 1.209 417 P CA -0.100 63.135 63.100 0.225 0.000 0.776 417 P CB 0.311 32.151 31.700 0.233 0.000 0.876 418 Y N 0.916 121.321 120.300 0.174 0.000 2.465 418 Y HA 0.021 4.571 4.550 -0.000 0.000 0.331 418 Y C 1.340 177.334 175.900 0.156 0.000 1.102 418 Y CA -0.027 58.160 58.100 0.145 0.000 1.358 418 Y CB -0.128 38.419 38.460 0.146 0.000 1.213 418 Y HN 0.378 nan 8.280 nan 0.000 0.525 419 E N 3.623 123.920 120.200 0.163 0.000 1.979 419 E HA 0.335 4.685 4.350 -0.000 0.000 0.285 419 E C -0.609 176.085 176.600 0.156 0.000 1.188 419 E CA -0.335 56.135 56.400 0.116 0.000 1.214 419 E CB -0.052 29.675 29.700 0.045 0.000 1.210 419 E HN 0.385 nan 8.360 nan 0.000 0.477 420 V N -1.194 118.854 119.914 0.223 0.000 3.159 420 V HA 0.630 4.750 4.120 -0.000 0.000 0.308 420 V C -0.921 175.258 176.094 0.141 0.000 1.190 420 V CA -1.133 61.281 62.300 0.189 0.000 1.037 420 V CB 2.458 34.433 31.823 0.252 0.000 1.060 420 V HN 0.309 nan 8.190 nan 0.000 0.437 421 E N 1.195 121.407 120.200 0.021 0.000 2.274 421 E HA 0.656 5.006 4.350 -0.000 0.000 0.269 421 E C -2.026 174.474 176.600 -0.166 0.000 0.891 421 E CA -0.563 55.817 56.400 -0.034 0.000 0.784 421 E CB 1.813 31.507 29.700 -0.011 0.000 1.225 421 E HN 0.741 nan 8.360 nan 0.000 0.412 422 L N 2.927 124.037 121.223 -0.189 0.000 2.334 422 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 422 L C -0.740 175.982 176.870 -0.247 0.000 1.020 422 L CA -0.858 53.774 54.840 -0.346 0.000 0.812 422 L CB 1.692 43.523 42.059 -0.380 0.000 1.264 422 L HN 0.715 nan 8.230 nan 0.000 0.439 423 C N 2.976 122.088 119.300 -0.313 0.000 2.397 423 C HA 0.790 5.250 4.460 -0.000 0.000 0.325 423 C C -0.731 174.266 174.990 0.011 0.000 1.201 423 C CA -0.542 58.429 59.018 -0.078 0.000 1.377 423 C CB 0.714 28.463 27.740 0.017 0.000 2.038 423 C HN 0.505 nan 8.230 nan 0.000 0.457 424 V N 5.997 126.016 119.914 0.175 0.000 2.370 424 V HA 0.751 4.871 4.120 -0.000 0.000 0.283 424 V C 0.572 176.889 176.094 0.371 0.000 1.023 424 V CA -0.049 62.427 62.300 0.294 0.000 0.857 424 V CB 1.272 33.270 31.823 0.291 0.000 0.985 424 V HN 1.114 nan 8.190 nan 0.000 0.443 425 A N 4.323 127.386 122.820 0.406 0.000 2.318 425 A HA 0.796 5.116 4.320 -0.000 0.000 0.324 425 A C -0.421 177.343 177.584 0.300 0.000 1.170 425 A CA -0.575 51.665 52.037 0.338 0.000 0.810 425 A CB 1.188 20.372 19.000 0.308 0.000 1.198 425 A HN 0.833 nan 8.150 nan 0.000 0.484 426 E N 1.721 122.061 120.200 0.232 0.000 2.244 426 E HA 0.688 5.038 4.350 -0.000 0.000 0.266 426 E C -1.595 175.061 176.600 0.095 0.000 0.914 426 E CA -0.543 55.961 56.400 0.173 0.000 0.794 426 E CB 1.969 31.778 29.700 0.181 0.000 1.210 426 E HN 0.457 nan 8.360 nan 0.000 0.414 427 V N 1.665 121.612 119.914 0.054 0.000 3.074 427 V HA 0.696 4.816 4.120 -0.000 0.000 0.314 427 V C -0.589 175.490 176.094 -0.024 0.000 1.117 427 V CA -0.401 61.902 62.300 0.005 0.000 1.014 427 V CB 1.950 33.773 31.823 0.001 0.000 1.057 427 V HN 0.935 nan 8.190 nan 0.000 0.438 428 A N 1.461 124.270 122.820 -0.018 0.000 2.386 428 A HA 0.465 4.785 4.320 -0.000 0.000 0.248 428 A C -0.198 177.387 177.584 0.001 0.000 1.082 428 A CA 0.106 52.151 52.037 0.012 0.000 0.789 428 A CB -0.257 18.754 19.000 0.018 0.000 1.025 428 A HN 0.963 nan 8.150 nan 0.000 0.490 429 H N -0.347 118.765 119.070 0.070 0.000 2.757 429 H HA 0.141 4.697 4.556 -0.000 0.000 0.370 429 H C 0.893 176.284 175.328 0.105 0.000 1.172 429 H CA 1.277 57.386 56.048 0.103 0.000 1.426 429 H CB 0.114 29.938 29.762 0.103 0.000 1.438 429 H HN 0.760 nan 8.280 nan 0.000 0.612 430 Y N 1.583 121.977 120.300 0.157 0.000 1.977 430 Y HA -0.331 4.219 4.550 -0.000 0.000 0.264 430 Y C 2.402 178.346 175.900 0.073 0.000 1.167 430 Y CA 2.400 60.552 58.100 0.088 0.000 1.102 430 Y CB -0.864 37.643 38.460 0.078 0.000 0.948 430 Y HN 0.757 nan 8.280 nan 0.000 0.489 431 G N 0.466 109.325 108.800 0.098 0.000 2.459 431 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 431 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 431 G C 0.667 175.528 174.900 -0.065 0.000 1.183 431 G CA 0.965 46.052 45.100 -0.022 0.000 0.776 431 G HN 0.633 nan 8.290 nan 0.000 0.552 432 E N 0.283 120.489 120.200 0.010 0.000 2.385 432 E HA 0.389 4.739 4.350 -0.000 0.000 0.254 432 E C -0.615 175.977 176.600 -0.014 0.000 1.228 432 E CA -0.191 56.214 56.400 0.009 0.000 0.956 432 E CB 0.357 30.084 29.700 0.046 0.000 1.116 432 E HN 0.183 nan 8.360 nan 0.000 0.507 433 T N -1.714 112.837 114.554 -0.006 0.000 2.824 433 T HA 0.598 4.948 4.350 -0.000 0.000 0.282 433 T C -0.524 174.176 174.700 0.001 0.000 0.993 433 T CA -0.956 61.136 62.100 -0.014 0.000 0.967 433 T CB 1.595 70.451 68.868 -0.019 0.000 0.960 433 T HN 0.593 nan 8.240 nan 0.000 0.441 434 K N 1.666 122.065 120.400 -0.002 0.000 2.587 434 K HA 0.435 4.755 4.320 -0.000 0.000 0.276 434 K C -1.421 175.172 176.600 -0.011 0.000 0.956 434 K CA -0.883 55.406 56.287 0.004 0.000 0.857 434 K CB 2.389 34.905 32.500 0.027 0.000 1.431 434 K HN 0.661 nan 8.250 nan 0.000 0.420 435 R N 2.992 123.482 120.500 -0.016 0.000 2.216 435 R HA 0.303 4.643 4.340 -0.000 0.000 0.332 435 R C -2.259 174.017 176.300 -0.041 0.000 1.056 435 R CA -1.615 54.465 56.100 -0.033 0.000 0.901 435 R CB 0.653 30.928 30.300 -0.042 0.000 1.039 435 R HN 0.344 nan 8.270 nan 0.000 0.456 436 P HA -0.124 nan 4.420 nan 0.000 0.261 436 P C -1.151 176.105 177.300 -0.074 0.000 1.165 436 P CA 0.637 63.708 63.100 -0.049 0.000 0.759 436 P CB 0.465 32.122 31.700 -0.073 0.000 0.772 437 E N 2.111 122.283 120.200 -0.047 0.000 2.166 437 E HA 0.460 4.810 4.350 -0.000 0.000 0.275 437 E C -0.733 175.765 176.600 -0.171 0.000 0.941 437 E CA -0.738 55.576 56.400 -0.144 0.000 0.784 437 E CB 0.961 30.623 29.700 -0.062 0.000 1.115 437 E HN 0.255 nan 8.360 nan 0.000 0.399 438 L N 2.973 123.981 121.223 -0.358 0.000 2.346 438 L HA 0.467 4.807 4.340 -0.000 0.000 0.274 438 L C -1.185 175.410 176.870 -0.458 0.000 1.007 438 L CA -0.590 54.108 54.840 -0.236 0.000 0.818 438 L CB 0.810 42.769 42.059 -0.166 0.000 1.284 438 L HN 0.475 nan 8.230 nan 0.000 0.424 439 Y N 1.253 121.552 120.300 -0.000 0.000 2.442 439 Y HA 0.594 5.144 4.550 -0.000 0.000 0.344 439 Y C -0.219 175.667 175.900 -0.024 0.000 0.976 439 Y CA -0.790 57.303 58.100 -0.011 0.000 1.040 439 Y CB 1.963 40.433 38.460 0.017 0.000 1.228 439 Y HN 0.423 nan 8.280 nan 0.000 0.451 440 R N 3.945 124.494 120.500 0.081 0.000 2.310 440 R HA 0.638 4.978 4.340 -0.000 0.000 0.324 440 R C -1.898 174.404 176.300 0.004 0.000 0.955 440 R CA -0.648 55.459 56.100 0.011 0.000 0.830 440 R CB 0.501 30.780 30.300 -0.036 0.000 1.154 440 R HN 0.728 nan 8.270 nan 0.000 0.458 441 I N 3.762 124.322 120.570 -0.017 0.000 2.377 441 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 441 I C 0.655 176.725 176.117 -0.079 0.000 0.987 441 I CA -0.273 61.005 61.300 -0.037 0.000 1.185 441 I CB 2.002 40.001 38.000 -0.001 0.000 1.341 441 I HN 0.633 nan 8.210 nan 0.000 0.455 442 T N 1.319 115.788 114.554 -0.141 0.000 2.937 442 T HA 0.333 4.683 4.350 -0.000 0.000 0.283 442 T C 1.145 175.698 174.700 -0.245 0.000 1.012 442 T CA -0.470 61.504 62.100 -0.211 0.000 0.997 442 T CB 0.556 69.196 68.868 -0.381 0.000 1.136 442 T HN 0.578 nan 8.240 nan 0.000 0.551 443 Y N 0.440 120.719 120.300 -0.035 0.000 2.365 443 Y HA -0.085 4.465 4.550 -0.000 0.000 0.287 443 Y C 1.521 177.365 175.900 -0.093 0.000 1.162 443 Y CA 1.338 59.448 58.100 0.017 0.000 1.260 443 Y CB -1.071 37.446 38.460 0.095 0.000 0.976 443 Y HN 0.666 nan 8.280 nan 0.000 0.548 444 D N -1.356 118.677 120.400 -0.612 0.000 2.369 444 D HA 0.214 4.854 4.640 -0.000 0.000 0.211 444 D C 1.817 177.884 176.300 -0.388 0.000 1.077 444 D CA 0.448 53.974 54.000 -0.791 0.000 0.842 444 D CB 0.153 40.242 40.800 -1.184 0.000 0.947 444 D HN 0.474 nan 8.370 nan 0.000 0.509 445 G N -0.046 108.604 108.800 -0.250 0.000 2.194 445 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.236 445 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.236 445 G C 0.276 175.088 174.900 -0.147 0.000 0.987 445 G CA 0.113 45.128 45.100 -0.142 0.000 0.635 445 G HN 0.368 nan 8.290 nan 0.000 0.520 446 S N 0.462 116.032 115.700 -0.216 0.000 2.537 446 S HA 0.489 4.959 4.470 -0.000 0.000 0.286 446 S C 0.225 174.753 174.600 -0.120 0.000 1.299 446 S CA 0.453 58.552 58.200 -0.170 0.000 1.067 446 S CB 1.211 64.280 63.200 -0.218 0.000 0.864 446 S HN 0.904 nan 8.310 nan 0.000 0.494 447 I N 2.612 123.141 120.570 -0.068 0.000 2.418 447 I HA 0.711 4.881 4.170 -0.000 0.000 0.287 447 I C -0.391 175.728 176.117 0.003 0.000 1.008 447 I CA -0.703 60.587 61.300 -0.018 0.000 1.104 447 I CB 1.002 39.007 38.000 0.008 0.000 1.264 447 I HN 0.648 nan 8.210 nan 0.000 0.438 448 A N 5.665 128.489 122.820 0.006 0.000 2.337 448 A HA 0.628 4.948 4.320 -0.000 0.000 0.331 448 A C -1.128 176.454 177.584 -0.004 0.000 1.137 448 A CA -0.541 51.487 52.037 -0.016 0.000 0.807 448 A CB 1.025 19.991 19.000 -0.056 0.000 1.250 448 A HN 0.756 nan 8.150 nan 0.000 0.468 449 D N 1.948 122.301 120.400 -0.078 0.000 2.375 449 D HA 0.211 4.851 4.640 -0.000 0.000 0.259 449 D C -0.641 175.503 176.300 -0.260 0.000 1.235 449 D CA -0.236 53.618 54.000 -0.245 0.000 0.924 449 D CB 0.463 41.032 40.800 -0.384 0.000 1.143 449 D HN 0.529 nan 8.370 nan 0.000 0.529 450 E N 2.023 122.066 120.200 -0.261 0.000 2.374 450 E HA 0.194 4.544 4.350 -0.000 0.000 0.260 450 E C -1.698 174.721 176.600 -0.302 0.000 1.101 450 E CA -1.569 54.669 56.400 -0.269 0.000 0.907 450 E CB 1.275 30.791 29.700 -0.306 0.000 1.014 450 E HN 0.301 nan 8.360 nan 0.000 0.427 451 P HA 0.134 nan 4.420 nan 0.000 0.251 451 P C 0.305 177.342 177.300 -0.438 0.000 1.198 451 P CA 0.759 63.617 63.100 -0.404 0.000 0.847 451 P CB 0.507 31.906 31.700 -0.502 0.000 1.082 452 H N -1.381 117.652 119.070 -0.061 0.000 2.373 452 H HA 0.344 4.900 4.556 -0.000 0.000 0.290 452 H C 0.368 175.698 175.328 0.002 0.000 0.989 452 H CA 0.231 56.364 56.048 0.142 0.000 1.250 452 H CB 0.305 30.429 29.762 0.603 0.000 1.477 452 H HN 0.059 nan 8.280 nan 0.000 0.551 453 F N -1.584 118.334 119.950 -0.054 0.000 2.711 453 F HA 0.689 5.216 4.527 -0.000 0.000 0.313 453 F C -1.762 173.977 175.800 -0.102 0.000 1.141 453 F CA -1.431 56.469 58.000 -0.168 0.000 0.941 453 F CB 1.356 40.191 39.000 -0.275 0.000 1.349 453 F HN -0.310 nan 8.300 nan 0.000 0.464 454 V N 1.826 121.783 119.914 0.070 0.000 2.808 454 V HA 0.687 4.807 4.120 -0.000 0.000 0.308 454 V C -1.195 174.954 176.094 0.092 0.000 1.099 454 V CA -0.768 61.538 62.300 0.011 0.000 0.920 454 V CB 2.013 33.814 31.823 -0.037 0.000 1.014 454 V HN 0.804 nan 8.190 nan 0.000 0.425 455 V N 5.602 125.567 119.914 0.085 0.000 2.588 455 V HA 0.650 4.770 4.120 -0.000 0.000 0.304 455 V C -0.352 175.760 176.094 0.030 0.000 1.042 455 V CA -0.396 61.948 62.300 0.072 0.000 0.877 455 V CB 1.796 33.683 31.823 0.105 0.000 0.996 455 V HN 0.882 nan 8.190 nan 0.000 0.425 456 M N 2.723 122.328 119.600 0.009 0.000 2.518 456 M HA 0.800 5.280 4.480 -0.000 0.000 0.300 456 M C 0.302 176.596 176.300 -0.010 0.000 1.175 456 M CA -0.220 55.074 55.300 -0.010 0.000 0.890 456 M CB 2.427 34.997 32.600 -0.050 0.000 1.710 456 M HN 0.979 nan 8.290 nan 0.000 0.453 457 G N 0.902 109.703 108.800 0.001 0.000 2.819 457 G HA2 0.283 4.243 3.960 -0.000 0.000 0.682 457 G HA3 0.283 4.243 3.960 -0.000 0.000 0.682 457 G C 0.151 175.060 174.900 0.015 0.000 1.481 457 G CA -0.113 44.991 45.100 0.007 0.000 0.904 457 G HN 1.649 nan 8.290 nan 0.000 0.563 458 G N -0.615 108.196 108.800 0.019 0.000 2.578 458 G HA2 0.262 4.222 3.960 -0.000 0.000 0.275 458 G HA3 0.262 4.222 3.960 -0.000 0.000 0.275 458 G C 0.798 175.710 174.900 0.020 0.000 1.271 458 G CA 1.424 46.535 45.100 0.019 0.000 0.941 458 G HN 2.885 nan 8.290 nan 0.000 0.564 459 T N -2.243 112.322 114.554 0.018 0.000 2.747 459 T HA 0.548 4.898 4.350 -0.000 0.000 0.301 459 T C 1.556 176.268 174.700 0.021 0.000 0.952 459 T CA 0.859 62.971 62.100 0.019 0.000 0.983 459 T CB 0.980 69.857 68.868 0.015 0.000 0.930 459 T HN 1.677 nan 8.240 nan 0.000 0.494 460 T N 0.979 115.550 114.554 0.028 0.000 2.937 460 T HA -0.013 4.337 4.350 -0.000 0.000 0.260 460 T C 1.493 176.217 174.700 0.038 0.000 1.051 460 T CA 0.445 62.566 62.100 0.034 0.000 1.141 460 T CB -0.306 68.586 68.868 0.040 0.000 0.879 460 T HN 0.506 nan 8.240 nan 0.000 0.459 461 E N 2.578 122.799 120.200 0.035 0.000 2.049 461 E HA -0.041 4.309 4.350 -0.000 0.000 0.198 461 E C -0.402 176.215 176.600 0.028 0.000 1.007 461 E CA 1.727 58.149 56.400 0.036 0.000 0.809 461 E CB -1.559 28.159 29.700 0.030 0.000 0.749 461 E HN 0.465 nan 8.360 nan 0.000 0.450 462 P HA -0.139 nan 4.420 nan 0.000 0.217 462 P C 1.026 178.325 177.300 -0.002 0.000 1.148 462 P CA 1.260 64.365 63.100 0.007 0.000 0.828 462 P CB 0.018 31.721 31.700 0.004 0.000 0.783 463 I N -1.477 119.094 120.570 0.002 0.000 2.494 463 I HA -0.051 4.119 4.170 -0.000 0.000 0.250 463 I C 2.341 178.445 176.117 -0.022 0.000 1.112 463 I CA 0.897 62.188 61.300 -0.016 0.000 1.438 463 I CB -0.897 37.099 38.000 -0.007 0.000 1.111 463 I HN -0.135 nan 8.210 nan 0.000 0.431 464 A N 1.711 124.556 122.820 0.041 0.000 1.902 464 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 464 A C 2.050 179.676 177.584 0.071 0.000 1.181 464 A CA 2.028 54.140 52.037 0.126 0.000 0.623 464 A CB -0.683 18.423 19.000 0.177 0.000 0.818 464 A HN 0.397 nan 8.150 nan 0.000 0.443 465 N N 0.653 119.377 118.700 0.041 0.000 2.084 465 N HA -0.089 4.651 4.740 -0.000 0.000 0.190 465 N C 1.883 177.379 175.510 -0.024 0.000 1.030 465 N CA 1.667 54.730 53.050 0.022 0.000 0.849 465 N CB -0.786 37.712 38.487 0.019 0.000 1.012 465 N HN 0.453 nan 8.380 nan 0.000 0.423 466 A N 1.295 124.088 122.820 -0.045 0.000 1.917 466 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 466 A C 2.339 179.848 177.584 -0.124 0.000 1.182 466 A CA 1.197 53.192 52.037 -0.070 0.000 0.633 466 A CB -0.790 18.170 19.000 -0.066 0.000 0.819 466 A HN 0.238 nan 8.150 nan 0.000 0.448 467 L N -1.397 119.689 121.223 -0.228 0.000 2.068 467 L HA -0.143 4.197 4.340 -0.000 0.000 0.204 467 L C 2.532 179.215 176.870 -0.311 0.000 1.076 467 L CA 1.507 56.093 54.840 -0.423 0.000 0.753 467 L CB -0.522 40.951 42.059 -0.977 0.000 0.910 467 L HN 0.331 nan 8.230 nan 0.000 0.439 468 K N 0.352 120.644 120.400 -0.179 0.000 2.097 468 K HA -0.290 4.030 4.320 -0.000 0.000 0.214 468 K C 1.964 178.573 176.600 0.016 0.000 1.052 468 K CA 2.500 58.822 56.287 0.057 0.000 0.932 468 K CB -0.174 32.400 32.500 0.122 0.000 0.716 468 K HN 0.554 nan 8.250 nan 0.000 0.455 469 E N -0.265 119.922 120.200 -0.021 0.000 2.140 469 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 469 E C 1.511 178.090 176.600 -0.036 0.000 0.973 469 E CA 1.211 57.596 56.400 -0.025 0.000 0.829 469 E CB 0.045 29.732 29.700 -0.022 0.000 0.781 469 E HN 0.200 nan 8.360 nan 0.000 0.466 470 S N -0.418 115.257 115.700 -0.042 0.000 2.605 470 S HA 0.018 4.488 4.470 -0.000 0.000 0.217 470 S C -0.059 174.548 174.600 0.012 0.000 0.958 470 S CA -0.736 57.445 58.200 -0.032 0.000 0.919 470 S CB -0.374 62.798 63.200 -0.046 0.000 0.780 470 S HN 0.391 nan 8.310 nan 0.000 0.507 471 Y N 2.186 122.396 120.300 -0.151 0.000 2.331 471 Y HA 0.675 5.225 4.550 -0.000 0.000 0.338 471 Y C -0.476 175.363 175.900 -0.101 0.000 0.992 471 Y CA -1.926 56.088 58.100 -0.144 0.000 1.121 471 Y CB 0.911 39.235 38.460 -0.227 0.000 1.184 471 Y HN 0.239 nan 8.280 nan 0.000 0.469 472 A N 6.365 128.956 122.820 -0.381 0.000 2.356 472 A HA 0.514 4.834 4.320 -0.000 0.000 0.310 472 A C -0.807 176.510 177.584 -0.445 0.000 1.075 472 A CA -0.930 50.809 52.037 -0.497 0.000 0.746 472 A CB 0.528 19.418 19.000 -0.184 0.000 1.221 472 A HN 0.836 nan 8.150 nan 0.000 0.443 473 E N 1.875 121.784 120.200 -0.486 0.000 2.383 473 E HA 0.267 4.617 4.350 -0.000 0.000 0.264 473 E C -0.069 176.558 176.600 0.044 0.000 1.050 473 E CA -0.048 56.315 56.400 -0.061 0.000 0.896 473 E CB 0.275 29.985 29.700 0.016 0.000 0.982 473 E HN 0.728 nan 8.360 nan 0.000 0.424 474 N N -0.469 118.314 118.700 0.138 0.000 3.002 474 N HA -0.174 4.566 4.740 -0.000 0.000 0.229 474 N C -0.482 175.111 175.510 0.138 0.000 0.927 474 N CA 0.263 53.381 53.050 0.113 0.000 0.980 474 N CB -1.124 37.396 38.487 0.055 0.000 1.077 474 N HN 0.718 nan 8.380 nan 0.000 0.572 475 A N 1.240 124.164 122.820 0.174 0.000 2.531 475 A HA 0.354 4.674 4.320 -0.000 0.000 0.236 475 A C 0.832 178.496 177.584 0.134 0.000 1.062 475 A CA 0.715 52.835 52.037 0.137 0.000 0.760 475 A CB 0.588 19.682 19.000 0.156 0.000 0.995 475 A HN 0.298 nan 8.150 nan 0.000 0.501 476 S N 0.438 116.155 115.700 0.028 0.000 2.600 476 S HA 0.189 4.659 4.470 -0.000 0.000 0.265 476 S C 1.295 175.712 174.600 -0.306 0.000 1.325 476 S CA -0.041 58.128 58.200 -0.052 0.000 1.002 476 S CB 0.280 63.455 63.200 -0.042 0.000 0.921 476 S HN 1.168 nan 8.310 nan 0.000 0.554 477 L N 3.968 124.871 121.223 -0.534 0.000 2.046 477 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 477 L C 2.589 179.238 176.870 -0.369 0.000 1.077 477 L CA 2.759 57.127 54.840 -0.786 0.000 0.747 477 L CB -1.386 40.317 42.059 -0.593 0.000 0.896 477 L HN 0.913 nan 8.230 nan 0.000 0.432 478 T N -1.459 112.967 114.554 -0.214 0.000 2.777 478 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 478 T C 1.607 176.241 174.700 -0.111 0.000 1.040 478 T CA 1.572 63.593 62.100 -0.132 0.000 1.141 478 T CB -0.323 68.494 68.868 -0.084 0.000 0.868 478 T HN 0.458 nan 8.240 nan 0.000 0.444 479 D N 1.070 121.409 120.400 -0.101 0.000 2.117 479 D HA 0.024 4.664 4.640 -0.000 0.000 0.197 479 D C 2.347 178.604 176.300 -0.072 0.000 0.987 479 D CA 1.307 55.267 54.000 -0.067 0.000 0.829 479 D CB -0.609 40.166 40.800 -0.043 0.000 0.961 479 D HN 0.531 nan 8.370 nan 0.000 0.460 480 A N 0.706 123.460 122.820 -0.110 0.000 1.902 480 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 480 A C 2.142 179.662 177.584 -0.107 0.000 1.181 480 A CA 0.977 52.954 52.037 -0.101 0.000 0.623 480 A CB -0.685 18.224 19.000 -0.152 0.000 0.818 480 A HN 0.242 nan 8.150 nan 0.000 0.443 481 L N 0.003 121.151 121.223 -0.125 0.000 2.046 481 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 481 L C 2.445 179.274 176.870 -0.068 0.000 1.077 481 L CA 1.908 56.693 54.840 -0.092 0.000 0.747 481 L CB -0.577 41.427 42.059 -0.092 0.000 0.896 481 L HN 0.347 nan 8.230 nan 0.000 0.432 482 R N -0.433 120.028 120.500 -0.065 0.000 2.081 482 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 482 R C 2.247 178.516 176.300 -0.051 0.000 1.131 482 R CA 1.892 57.962 56.100 -0.050 0.000 0.960 482 R CB -0.585 29.689 30.300 -0.044 0.000 0.856 482 R HN 0.434 nan 8.270 nan 0.000 0.436 483 I N 0.715 121.251 120.570 -0.056 0.000 2.226 483 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 483 I C 2.668 178.736 176.117 -0.083 0.000 1.100 483 I CA 1.270 62.533 61.300 -0.062 0.000 1.374 483 I CB -0.550 37.419 38.000 -0.052 0.000 1.057 483 I HN 0.149 nan 8.210 nan 0.000 0.413 484 A N 0.796 123.564 122.820 -0.086 0.000 1.902 484 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 484 A C 2.452 179.999 177.584 -0.061 0.000 1.181 484 A CA 1.713 53.698 52.037 -0.087 0.000 0.623 484 A CB -0.932 18.023 19.000 -0.074 0.000 0.818 484 A HN 0.245 nan 8.150 nan 0.000 0.443 485 V N -0.081 119.804 119.914 -0.049 0.000 2.343 485 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 485 V C 3.029 179.101 176.094 -0.037 0.000 1.051 485 V CA 1.892 64.171 62.300 -0.035 0.000 1.036 485 V CB -1.325 30.480 31.823 -0.030 0.000 0.654 485 V HN 0.608 nan 8.190 nan 0.000 0.451 486 A N 0.126 122.920 122.820 -0.044 0.000 1.902 486 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 486 A C 2.435 179.991 177.584 -0.048 0.000 1.181 486 A CA 2.087 54.099 52.037 -0.042 0.000 0.623 486 A CB -0.779 18.194 19.000 -0.044 0.000 0.818 486 A HN 0.568 nan 8.150 nan 0.000 0.443 487 A N -0.389 122.391 122.820 -0.066 0.000 1.902 487 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 487 A C 2.178 179.733 177.584 -0.048 0.000 1.181 487 A CA 1.435 53.427 52.037 -0.075 0.000 0.623 487 A CB -0.554 18.373 19.000 -0.121 0.000 0.818 487 A HN 0.466 nan 8.150 nan 0.000 0.443 488 L N -0.895 120.304 121.223 -0.040 0.000 2.093 488 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 488 L C 2.849 179.709 176.870 -0.017 0.000 1.085 488 L CA 1.191 56.017 54.840 -0.023 0.000 0.755 488 L CB -0.508 41.541 42.059 -0.017 0.000 0.904 488 L HN 0.420 nan 8.230 nan 0.000 0.435 489 R N 0.314 120.803 120.500 -0.020 0.000 2.113 489 R HA -0.165 4.175 4.340 -0.000 0.000 0.244 489 R C 1.356 177.649 176.300 -0.011 0.000 1.142 489 R CA 0.997 57.089 56.100 -0.014 0.000 0.953 489 R CB -0.864 29.426 30.300 -0.016 0.000 0.860 489 R HN 0.350 nan 8.270 nan 0.000 0.438 506 A N 0.291 123.114 122.820 0.005 0.000 2.470 506 A HA 0.652 4.972 4.320 -0.000 0.000 0.251 506 A C 1.363 178.953 177.584 0.010 0.000 1.245 506 A CA 0.884 52.926 52.037 0.008 0.000 0.932 506 A CB 0.218 19.221 19.000 0.006 0.000 1.037 506 A HN 0.584 nan 8.150 nan 0.000 0.522 507 S N 0.181 115.887 115.700 0.009 0.000 2.583 507 S HA 0.431 4.901 4.470 -0.000 0.000 0.239 507 S C -0.036 174.574 174.600 0.017 0.000 0.966 507 S CA -0.070 58.137 58.200 0.011 0.000 0.973 507 S CB -0.290 62.915 63.200 0.008 0.000 0.794 507 S HN 0.442 nan 8.310 nan 0.000 0.463 508 L N 1.564 122.798 121.223 0.019 0.000 2.365 508 L HA 0.521 4.861 4.340 -0.000 0.000 0.273 508 L C -0.215 176.677 176.870 0.036 0.000 1.000 508 L CA -0.429 54.426 54.840 0.025 0.000 0.819 508 L CB 2.250 44.320 42.059 0.018 0.000 1.284 508 L HN 0.103 nan 8.230 nan 0.000 0.418 509 E N 2.413 122.644 120.200 0.050 0.000 2.113 509 E HA 0.521 4.871 4.350 -0.000 0.000 0.273 509 E C -1.605 175.040 176.600 0.076 0.000 0.924 509 E CA -0.502 55.938 56.400 0.068 0.000 0.764 509 E CB 1.798 31.550 29.700 0.087 0.000 1.104 509 E HN 0.275 nan 8.360 nan 0.000 0.406 510 V N 2.516 122.468 119.914 0.064 0.000 2.680 510 V HA 0.900 5.020 4.120 -0.000 0.000 0.309 510 V C -0.448 175.673 176.094 0.044 0.000 1.052 510 V CA -0.551 61.787 62.300 0.063 0.000 0.908 510 V CB 1.619 33.460 31.823 0.030 0.000 1.001 510 V HN 0.815 nan 8.190 nan 0.000 0.431 511 A N 3.058 125.914 122.820 0.061 0.000 2.608 511 A HA 0.954 5.274 4.320 -0.000 0.000 0.292 511 A C -1.202 176.404 177.584 0.036 0.000 1.066 511 A CA -0.261 51.733 52.037 -0.070 0.000 0.676 511 A CB 2.110 20.973 19.000 -0.228 0.000 1.277 511 A HN 1.841 nan 8.150 nan 0.000 0.413 512 V N -1.538 118.322 119.914 -0.088 0.000 3.049 512 V HA 0.845 4.965 4.120 -0.000 0.000 0.309 512 V C -1.508 174.609 176.094 0.038 0.000 1.148 512 V CA -0.904 61.440 62.300 0.073 0.000 0.990 512 V CB 1.706 33.614 31.823 0.142 0.000 1.039 512 V HN 0.961 nan 8.190 nan 0.000 0.430 513 L N 2.992 124.297 121.223 0.137 0.000 2.259 513 L HA 0.608 4.948 4.340 -0.000 0.000 0.288 513 L C -0.285 176.621 176.870 0.060 0.000 1.051 513 L CA 0.385 55.315 54.840 0.149 0.000 0.824 513 L CB 0.503 42.682 42.059 0.201 0.000 1.206 513 L HN 0.903 nan 8.230 nan 0.000 0.429 514 D N 2.904 123.344 120.400 0.066 0.000 2.313 514 D HA 0.342 4.982 4.640 -0.000 0.000 0.239 514 D C 0.881 177.207 176.300 0.043 0.000 1.142 514 D CA 0.142 54.171 54.000 0.049 0.000 0.847 514 D CB 1.923 42.770 40.800 0.078 0.000 1.082 514 D HN 0.605 nan 8.370 nan 0.000 0.480 515 A N 4.298 127.111 122.820 -0.011 0.000 1.933 515 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 515 A C 1.825 179.443 177.584 0.056 0.000 1.175 515 A CA 1.336 53.370 52.037 -0.006 0.000 0.628 515 A CB -0.452 18.504 19.000 -0.072 0.000 0.814 515 A HN 0.674 nan 8.150 nan 0.000 0.444 516 N N -0.309 118.433 118.700 0.070 0.000 2.223 516 N HA -0.068 4.672 4.740 -0.000 0.000 0.185 516 N C 0.610 176.308 175.510 0.313 0.000 1.016 516 N CA 0.466 53.610 53.050 0.157 0.000 0.863 516 N CB -0.142 38.415 38.487 0.117 0.000 0.983 516 N HN 0.226 nan 8.380 nan 0.000 0.429 517 R N 1.118 121.739 120.500 0.201 0.000 2.585 517 R HA -0.014 4.326 4.340 -0.000 0.000 0.275 517 R C -1.553 174.865 176.300 0.197 0.000 1.018 517 R CA -0.888 55.305 56.100 0.155 0.000 1.072 517 R CB -0.130 30.234 30.300 0.107 0.000 0.953 517 R HN 0.176 nan 8.270 nan 0.000 0.419 518 P HA -0.076 nan 4.420 nan 0.000 0.215 518 P C 0.860 178.147 177.300 -0.022 0.000 1.157 518 P CA 1.326 64.277 63.100 -0.249 0.000 0.863 518 P CB 0.356 31.844 31.700 -0.354 0.000 0.787 519 R N -1.868 118.636 120.500 0.006 0.000 2.580 519 R HA 0.231 4.571 4.340 -0.000 0.000 0.169 519 R C 0.329 176.655 176.300 0.042 0.000 1.399 519 R CA -0.215 55.906 56.100 0.035 0.000 1.206 519 R CB 0.476 30.778 30.300 0.004 0.000 1.215 519 R HN -0.162 nan 8.270 nan 0.000 0.486 520 R N 1.432 121.951 120.500 0.032 0.000 2.291 520 R HA 0.166 4.506 4.340 -0.000 0.000 0.333 520 R C 0.331 176.692 176.300 0.102 0.000 1.082 520 R CA 0.285 56.417 56.100 0.053 0.000 0.948 520 R CB 1.403 31.731 30.300 0.047 0.000 1.009 520 R HN 0.417 nan 8.270 nan 0.000 0.460 521 A N 4.667 127.563 122.820 0.127 0.000 2.016 521 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 521 A C 0.686 178.386 177.584 0.193 0.000 1.162 521 A CA 0.217 52.340 52.037 0.143 0.000 0.662 521 A CB -0.016 19.060 19.000 0.127 0.000 0.812 521 A HN 0.626 nan 8.150 nan 0.000 0.450 522 F N 1.081 121.084 119.950 0.088 0.000 2.572 522 F HA 0.392 4.919 4.527 -0.000 0.000 0.370 522 F C 0.782 176.638 175.800 0.092 0.000 1.103 522 F CA 0.383 58.448 58.000 0.108 0.000 1.286 522 F CB 0.359 39.413 39.000 0.089 0.000 1.105 522 F HN 0.133 nan 8.300 nan 0.000 0.583 523 R N 6.269 126.510 120.500 -0.431 0.000 2.508 523 R HA 0.303 4.643 4.340 -0.000 0.000 0.283 523 R C -1.284 174.786 176.300 -0.383 0.000 1.120 523 R CA -0.788 55.173 56.100 -0.233 0.000 0.958 523 R CB 1.349 31.607 30.300 -0.070 0.000 1.215 523 R HN 0.776 nan 8.270 nan 0.000 0.427 524 R N 4.412 124.793 120.500 -0.200 0.000 2.404 524 R HA 0.471 4.811 4.340 -0.000 0.000 0.291 524 R C -0.052 176.222 176.300 -0.043 0.000 1.025 524 R CA -0.487 55.544 56.100 -0.114 0.000 0.991 524 R CB 1.095 31.418 30.300 0.038 0.000 1.053 524 R HN 0.406 nan 8.270 nan 0.000 0.479 525 I N 1.832 122.385 120.570 -0.028 0.000 2.362 525 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 525 I C -0.285 175.837 176.117 0.007 0.000 0.994 525 I CA -0.376 60.919 61.300 -0.010 0.000 1.158 525 I CB 2.000 39.991 38.000 -0.015 0.000 1.315 525 I HN 0.573 nan 8.210 nan 0.000 0.451 526 T N 2.659 117.219 114.554 0.011 0.000 2.821 526 T HA 0.665 5.015 4.350 -0.000 0.000 0.306 526 T C 0.330 175.037 174.700 0.012 0.000 1.313 526 T CA 0.054 62.163 62.100 0.016 0.000 1.012 526 T CB 1.786 70.670 68.868 0.026 0.000 1.298 526 T HN 1.052 nan 8.240 nan 0.000 0.502 527 G N 1.848 110.655 108.800 0.012 0.000 2.591 527 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.298 527 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.298 527 G C 1.376 176.279 174.900 0.005 0.000 1.195 527 G CA 1.504 46.609 45.100 0.009 0.000 0.989 527 G HN 1.396 nan 8.290 nan 0.000 0.551 528 S N 0.617 116.320 115.700 0.005 0.000 2.368 528 S HA 0.081 4.551 4.470 -0.000 0.000 0.225 528 S C 2.818 177.418 174.600 0.001 0.000 1.030 528 S CA 2.532 60.734 58.200 0.003 0.000 0.999 528 S CB -0.722 62.480 63.200 0.004 0.000 0.844 528 S HN 1.968 nan 8.310 nan 0.000 0.459 529 A N 1.409 124.230 122.820 0.002 0.000 1.877 529 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 529 A C 2.220 179.801 177.584 -0.005 0.000 1.186 529 A CA 1.694 53.731 52.037 -0.001 0.000 0.620 529 A CB -0.981 18.020 19.000 0.002 0.000 0.822 529 A HN 0.604 nan 8.150 nan 0.000 0.443 530 L N -0.263 120.958 121.223 -0.004 0.000 2.056 530 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 530 L C 2.510 179.374 176.870 -0.009 0.000 1.078 530 L CA 2.610 57.445 54.840 -0.007 0.000 0.749 530 L CB -0.703 41.355 42.059 -0.001 0.000 0.901 530 L HN 0.602 nan 8.230 nan 0.000 0.433 531 Q N -0.807 118.990 119.800 -0.005 0.000 2.084 531 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 531 Q C 2.121 178.116 176.000 -0.008 0.000 0.978 531 Q CA 1.686 57.485 55.803 -0.006 0.000 0.844 531 Q CB -0.184 28.552 28.738 -0.003 0.000 0.898 531 Q HN 0.654 nan 8.270 nan 0.000 0.426 532 A N 1.023 123.839 122.820 -0.008 0.000 1.933 532 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 532 A C 2.040 179.616 177.584 -0.014 0.000 1.175 532 A CA 1.017 53.048 52.037 -0.009 0.000 0.628 532 A CB -0.759 18.237 19.000 -0.006 0.000 0.814 532 A HN 0.525 nan 8.150 nan 0.000 0.444 533 L N -1.090 120.122 121.223 -0.018 0.000 2.046 533 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 533 L C 0.729 177.583 176.870 -0.027 0.000 1.077 533 L CA 1.158 55.981 54.840 -0.028 0.000 0.747 533 L CB -0.141 41.896 42.059 -0.037 0.000 0.896 533 L HN 0.296 nan 8.230 nan 0.000 0.432 534 L N 0.000 121.210 121.223 -0.022 0.000 2.949 534 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 534 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 534 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 534 L HN 0.000 nan 8.230 nan 0.000 0.502