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_y 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 0.000 176.622 176.600 0.036 0.000 1.382 310 E CA 0.000 56.421 56.400 0.035 0.000 0.976 310 E CB 0.000 29.717 29.700 0.028 0.000 0.812 311 Q N 1.415 121.230 119.800 0.025 0.000 2.124 311 Q HA 0.030 4.370 4.340 0.000 0.000 0.202 311 Q C 1.893 177.905 176.000 0.020 0.000 0.977 311 Q CA 1.931 57.748 55.803 0.024 0.000 0.850 311 Q CB -0.215 28.533 28.738 0.015 0.000 0.901 311 Q HN 0.314 nan 8.270 nan 0.000 0.429 312 A N 0.117 122.942 122.820 0.009 0.000 1.933 312 A HA -0.197 4.123 4.320 0.000 0.000 0.218 312 A C 2.100 179.677 177.584 -0.012 0.000 1.175 312 A CA 1.714 53.746 52.037 -0.008 0.000 0.628 312 A CB -0.463 18.525 19.000 -0.019 0.000 0.814 312 A HN 0.390 nan 8.150 nan 0.000 0.444 313 M N -0.298 119.311 119.600 0.014 0.000 2.117 313 M HA -0.103 4.377 4.480 0.000 0.000 0.262 313 M C 2.117 178.490 176.300 0.122 0.000 1.065 313 M CA 1.571 56.900 55.300 0.049 0.000 1.114 313 M CB -0.333 32.337 32.600 0.116 0.000 1.361 313 M HN 0.392 nan 8.290 nan 0.000 0.408 314 R N -0.710 119.852 120.500 0.103 0.000 2.096 314 R HA -0.183 4.157 4.340 0.000 0.000 0.235 314 R C 2.233 178.581 176.300 0.080 0.000 1.127 314 R CA 1.739 57.905 56.100 0.110 0.000 0.968 314 R CB -0.585 29.760 30.300 0.075 0.000 0.861 314 R HN 0.594 nan 8.270 nan 0.000 0.440 315 E N 1.211 121.435 120.200 0.040 0.000 2.077 315 E HA -0.212 4.138 4.350 0.000 0.000 0.193 315 E C 1.949 178.550 176.600 0.002 0.000 0.989 315 E CA 1.135 57.544 56.400 0.014 0.000 0.800 315 E CB 0.110 29.808 29.700 -0.003 0.000 0.746 315 E HN 0.260 nan 8.360 nan 0.000 0.452 316 R N 0.225 120.716 120.500 -0.015 0.000 2.081 316 R HA -0.100 4.240 4.340 0.000 0.000 0.235 316 R C 2.753 179.077 176.300 0.041 0.000 1.131 316 R CA 1.389 57.454 56.100 -0.059 0.000 0.960 316 R CB -0.462 29.681 30.300 -0.261 0.000 0.856 316 R HN 0.119 nan 8.270 nan 0.000 0.436 317 S N 0.732 116.546 115.700 0.190 0.000 2.368 317 S HA -0.147 4.323 4.470 0.000 0.000 0.225 317 S C 1.718 176.272 174.600 -0.075 0.000 1.030 317 S CA 1.207 59.525 58.200 0.198 0.000 0.999 317 S CB -0.029 63.400 63.200 0.382 0.000 0.844 317 S HN 0.224 nan 8.310 nan 0.000 0.459 318 E N 1.197 121.393 120.200 -0.006 0.000 2.077 318 E HA -0.103 4.247 4.350 0.000 0.000 0.193 318 E C 2.120 178.680 176.600 -0.067 0.000 0.989 318 E CA 0.961 57.342 56.400 -0.032 0.000 0.800 318 E CB -0.845 28.856 29.700 0.001 0.000 0.746 318 E HN 0.579 nan 8.360 nan 0.000 0.452 319 L N 0.761 121.949 121.223 -0.059 0.000 2.046 319 L HA -0.085 4.255 4.340 0.000 0.000 0.208 319 L C 2.158 178.974 176.870 -0.091 0.000 1.077 319 L CA 2.121 56.927 54.840 -0.057 0.000 0.747 319 L CB -0.479 41.555 42.059 -0.041 0.000 0.896 319 L HN 0.048 nan 8.230 nan 0.000 0.432 320 A N -0.490 122.231 122.820 -0.166 0.000 1.855 320 A HA -0.138 4.182 4.320 0.000 0.000 0.213 320 A C 2.518 179.909 177.584 -0.323 0.000 1.195 320 A CA 1.251 53.138 52.037 -0.251 0.000 0.610 320 A CB -0.696 18.075 19.000 -0.383 0.000 0.837 320 A HN 0.444 nan 8.150 nan 0.000 0.444 321 R N 0.018 120.235 120.500 -0.471 0.000 2.170 321 R HA -0.172 4.168 4.340 0.000 0.000 0.242 321 R C 1.976 178.222 176.300 -0.091 0.000 1.145 321 R CA 1.802 57.753 56.100 -0.249 0.000 0.984 321 R CB -0.187 30.034 30.300 -0.132 0.000 0.869 321 R HN 0.549 nan 8.270 nan 0.000 0.455 322 K N -1.178 119.171 120.400 -0.084 0.000 1.991 322 K HA -0.043 4.277 4.320 0.000 0.000 0.207 322 K C 2.090 178.677 176.600 -0.022 0.000 1.045 322 K CA 1.239 57.504 56.287 -0.037 0.000 0.937 322 K CB -0.389 32.093 32.500 -0.030 0.000 0.720 322 K HN 0.280 nan 8.250 nan 0.000 0.438 323 G N 1.671 110.455 108.800 -0.028 0.000 2.475 323 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 323 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 323 G C 1.477 176.386 174.900 0.015 0.000 1.125 323 G CA 0.939 46.037 45.100 -0.003 0.000 0.755 323 G HN 0.174 nan 8.290 nan 0.000 0.565 324 I N 0.986 121.562 120.570 0.010 0.000 2.406 324 I HA -0.031 4.139 4.170 0.000 0.000 0.249 324 I C 3.064 179.198 176.117 0.028 0.000 1.122 324 I CA 0.770 62.090 61.300 0.034 0.000 1.431 324 I CB -0.099 37.934 38.000 0.054 0.000 1.087 324 I HN 0.220 nan 8.210 nan 0.000 0.424 325 A N 0.753 123.584 122.820 0.018 0.000 2.209 325 A HA -0.057 4.263 4.320 0.000 0.000 0.212 325 A C 2.108 179.703 177.584 0.018 0.000 1.158 325 A CA 0.882 52.930 52.037 0.019 0.000 0.742 325 A CB -0.451 18.557 19.000 0.015 0.000 0.790 325 A HN 0.356 nan 8.150 nan 0.000 0.472 326 R N -0.811 119.701 120.500 0.020 0.000 2.362 326 R HA 0.392 4.732 4.340 0.000 0.000 0.227 326 R C 0.726 177.044 176.300 0.029 0.000 0.905 326 R CA 0.466 56.579 56.100 0.021 0.000 1.067 326 R CB 0.254 30.564 30.300 0.018 0.000 1.078 326 R HN 0.402 nan 8.270 nan 0.000 0.516 327 A N 1.164 124.006 122.820 0.036 0.000 2.256 327 A HA 0.396 4.716 4.320 0.000 0.000 0.318 327 A C -0.311 177.293 177.584 0.035 0.000 1.103 327 A CA -0.701 51.364 52.037 0.047 0.000 0.860 327 A CB 0.582 19.623 19.000 0.067 0.000 1.182 327 A HN -0.074 nan 8.150 nan 0.000 0.501 328 K N 1.012 121.436 120.400 0.040 0.000 2.414 328 K HA 0.212 4.532 4.320 0.000 0.000 0.272 328 K C 0.072 176.681 176.600 0.014 0.000 0.993 328 K CA 0.244 56.548 56.287 0.029 0.000 0.964 328 K CB 0.346 32.868 32.500 0.037 0.000 0.925 328 K HN 0.579 nan 8.250 nan 0.000 0.487 329 S N 0.675 116.383 115.700 0.012 0.000 2.610 329 S HA 0.418 4.888 4.470 0.000 0.000 0.273 329 S C -0.037 174.567 174.600 0.006 0.000 1.274 329 S CA -0.867 57.337 58.200 0.007 0.000 1.023 329 S CB 1.147 64.353 63.200 0.010 0.000 0.962 329 S HN 0.304 nan 8.310 nan 0.000 0.523 330 V N 2.203 122.118 119.914 0.002 0.000 2.841 330 V HA 0.592 4.712 4.120 0.000 0.000 0.310 330 V C -0.754 175.362 176.094 0.038 0.000 1.090 330 V CA -0.660 61.650 62.300 0.017 0.000 0.930 330 V CB 2.106 33.919 31.823 -0.016 0.000 1.014 330 V HN 0.646 nan 8.190 nan 0.000 0.425 331 V N 2.367 122.320 119.914 0.066 0.000 2.709 331 V HA 0.909 5.029 4.120 0.000 0.000 0.308 331 V C -0.148 175.992 176.094 0.078 0.000 1.062 331 V CA -0.432 61.905 62.300 0.061 0.000 0.901 331 V CB 2.008 33.848 31.823 0.029 0.000 1.003 331 V HN 1.087 nan 8.190 nan 0.000 0.425 332 A N 5.858 128.697 122.820 0.032 0.000 2.359 332 A HA 0.969 5.289 4.320 0.000 0.000 0.303 332 A C -1.020 176.516 177.584 -0.079 0.000 1.066 332 A CA -0.475 51.491 52.037 -0.117 0.000 0.730 332 A CB 1.221 20.145 19.000 -0.128 0.000 1.211 332 A HN 1.010 nan 8.150 nan 0.000 0.439 333 L N -0.114 121.054 121.223 -0.091 0.000 2.350 333 L HA 1.024 5.364 4.340 0.000 0.000 0.260 333 L C -0.079 176.822 176.870 0.053 0.000 1.015 333 L CA -1.102 53.755 54.840 0.028 0.000 0.821 333 L CB 2.206 44.324 42.059 0.100 0.000 1.370 333 L HN 0.677 nan 8.230 nan 0.000 0.416 334 A N 1.377 124.271 122.820 0.123 0.000 2.276 334 A HA 0.792 5.112 4.320 0.000 0.000 0.316 334 A C -1.074 176.681 177.584 0.284 0.000 1.229 334 A CA -0.381 51.710 52.037 0.089 0.000 0.851 334 A CB 0.355 19.370 19.000 0.026 0.000 1.165 334 A HN 0.808 nan 8.150 nan 0.000 0.513 335 Y N -1.133 119.225 120.300 0.096 0.000 2.665 335 Y HA 0.698 5.248 4.550 0.000 0.000 0.336 335 Y C 0.988 176.906 175.900 0.030 0.000 1.085 335 Y CA -0.595 57.548 58.100 0.072 0.000 1.096 335 Y CB 1.067 39.553 38.460 0.043 0.000 1.301 335 Y HN 0.587 nan 8.280 nan 0.000 0.493 336 A N 1.088 124.032 122.820 0.206 0.000 1.940 336 A HA -0.012 4.308 4.320 0.000 0.000 0.219 336 A C 2.027 179.631 177.584 0.033 0.000 1.176 336 A CA 2.192 54.279 52.037 0.083 0.000 0.631 336 A CB -1.697 17.359 19.000 0.093 0.000 0.814 336 A HN 1.203 nan 8.150 nan 0.000 0.446 337 G N -1.492 107.477 108.800 0.282 0.000 2.418 337 G HA2 0.329 4.289 3.960 0.000 0.000 0.217 337 G HA3 0.329 4.289 3.960 0.000 0.000 0.217 337 G C 0.859 175.595 174.900 -0.274 0.000 1.158 337 G CA 1.242 46.480 45.100 0.229 0.000 0.771 337 G HN 1.516 nan 8.290 nan 0.000 0.545 338 G N -2.038 106.050 108.800 -1.188 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 -1.730 172.508 174.900 -1.104 0.000 1.253 338 G CA -0.086 44.526 45.100 -0.814 0.000 0.917 338 G HN 0.541 nan 8.290 nan 0.000 0.480 339 V N 0.869 120.486 119.914 -0.495 0.000 2.427 339 V HA 0.662 4.782 4.120 0.000 0.000 0.286 339 V C -0.280 175.684 176.094 -0.216 0.000 1.034 339 V CA -0.562 61.523 62.300 -0.359 0.000 0.893 339 V CB 1.224 32.861 31.823 -0.309 0.000 0.982 339 V HN 0.818 nan 8.190 nan 0.000 0.452 340 L N 5.736 126.908 121.223 -0.085 0.000 2.307 340 L HA 0.690 5.030 4.340 0.000 0.000 0.284 340 L C -1.122 175.595 176.870 -0.255 0.000 1.023 340 L CA 0.101 54.945 54.840 0.007 0.000 0.810 340 L CB 1.158 43.344 42.059 0.211 0.000 1.231 340 L HN 0.439 nan 8.230 nan 0.000 0.423 341 F N 4.778 124.785 119.950 0.094 0.000 2.444 341 F HA 0.666 5.193 4.527 0.000 0.000 0.342 341 F C -0.273 175.561 175.800 0.056 0.000 1.121 341 F CA -0.682 57.364 58.000 0.077 0.000 0.997 341 F CB 1.972 41.034 39.000 0.104 0.000 1.130 341 F HN 0.124 nan 8.300 nan 0.000 0.454 342 V N 3.055 123.094 119.914 0.209 0.000 2.524 342 V HA 0.822 4.942 4.120 0.000 0.000 0.297 342 V C -0.620 175.538 176.094 0.107 0.000 1.035 342 V CA -0.816 61.561 62.300 0.128 0.000 0.867 342 V CB 1.460 33.325 31.823 0.069 0.000 1.004 342 V HN 0.886 nan 8.190 nan 0.000 0.426 343 A N 3.764 126.641 122.820 0.096 0.000 2.386 343 A HA 0.820 5.140 4.320 0.000 0.000 0.311 343 A C -0.248 177.368 177.584 0.053 0.000 1.068 343 A CA -0.755 51.321 52.037 0.066 0.000 0.743 343 A CB 1.186 20.222 19.000 0.061 0.000 1.258 343 A HN 0.976 nan 8.150 nan 0.000 0.429 344 E N 1.687 121.910 120.200 0.038 0.000 2.299 344 E HA 0.370 4.720 4.350 0.000 0.000 0.272 344 E C -0.666 175.958 176.600 0.039 0.000 1.043 344 E CA -0.409 56.011 56.400 0.034 0.000 0.895 344 E CB 0.616 30.331 29.700 0.024 0.000 1.011 344 E HN 0.387 nan 8.360 nan 0.000 0.432 345 N N 4.371 123.095 118.700 0.040 0.000 2.599 345 N HA 0.203 4.943 4.740 0.000 0.000 0.283 345 N C -2.446 173.081 175.510 0.029 0.000 1.160 345 N CA -2.067 51.008 53.050 0.042 0.000 0.869 345 N CB 1.845 40.369 38.487 0.061 0.000 1.448 345 N HN 0.192 nan 8.380 nan 0.000 0.535 346 P HA -0.027 nan 4.420 nan 0.000 0.217 346 P C 0.066 177.367 177.300 0.002 0.000 1.151 346 P CA 0.827 63.932 63.100 0.009 0.000 0.828 346 P CB 0.356 32.058 31.700 0.004 0.000 0.788 347 S N -0.344 115.352 115.700 -0.008 0.000 2.457 347 S HA 0.187 4.657 4.470 0.000 0.000 0.289 347 S C 1.468 176.062 174.600 -0.011 0.000 1.163 347 S CA -0.816 57.371 58.200 -0.022 0.000 1.078 347 S CB 0.464 63.629 63.200 -0.057 0.000 0.987 347 S HN 0.015 nan 8.310 nan 0.000 0.482 348 R N 3.309 123.807 120.500 -0.003 0.000 2.081 348 R HA -0.070 4.270 4.340 0.000 0.000 0.235 348 R C 2.004 178.311 176.300 0.013 0.000 1.131 348 R CA 1.940 58.048 56.100 0.013 0.000 0.960 348 R CB -1.181 29.127 30.300 0.014 0.000 0.856 348 R HN 0.675 nan 8.270 nan 0.000 0.436 349 S N 1.883 117.576 115.700 -0.012 0.000 2.368 349 S HA -0.029 4.441 4.470 0.000 0.000 0.225 349 S C 1.304 175.885 174.600 -0.032 0.000 1.030 349 S CA 0.469 58.659 58.200 -0.017 0.000 0.999 349 S CB -0.556 62.623 63.200 -0.036 0.000 0.844 349 S HN 0.220 nan 8.310 nan 0.000 0.459 350 L N 2.929 124.084 121.223 -0.113 0.000 2.331 350 L HA 0.345 4.685 4.340 0.000 0.000 0.278 350 L C 0.140 177.038 176.870 0.045 0.000 1.106 350 L CA -0.406 54.304 54.840 -0.217 0.000 0.824 350 L CB 0.566 42.287 42.059 -0.563 0.000 1.142 350 L HN 0.516 nan 8.230 nan 0.000 0.443 351 Q N 2.253 122.212 119.800 0.266 0.000 2.340 351 Q HA 0.384 4.724 4.340 0.000 0.000 0.268 351 Q C -0.695 175.616 176.000 0.517 0.000 1.031 351 Q CA -0.940 55.056 55.803 0.322 0.000 0.804 351 Q CB 2.243 31.128 28.738 0.245 0.000 1.286 351 Q HN 0.483 nan 8.270 nan 0.000 0.448 352 K N 2.124 122.750 120.400 0.377 0.000 2.367 352 K HA 0.324 4.644 4.320 0.000 0.000 0.194 352 K C -0.004 176.687 176.600 0.152 0.000 1.027 352 K CA 0.341 56.790 56.287 0.270 0.000 1.075 352 K CB 0.529 33.066 32.500 0.062 0.000 0.845 352 K HN 0.584 nan 8.250 nan 0.000 0.529 353 I N 0.199 120.883 120.570 0.190 0.000 2.498 353 I HA 0.211 4.381 4.170 0.000 0.000 0.290 353 I C -0.607 175.615 176.117 0.174 0.000 1.032 353 I CA -0.676 60.692 61.300 0.114 0.000 1.073 353 I CB 2.120 40.169 38.000 0.081 0.000 1.251 353 I HN -0.138 nan 8.210 nan 0.000 0.426 354 S N 4.166 119.896 115.700 0.051 0.000 2.596 354 S HA 0.275 4.745 4.470 0.000 0.000 0.270 354 S C -1.440 172.727 174.600 -0.721 0.000 1.155 354 S CA -0.674 57.340 58.200 -0.310 0.000 0.827 354 S CB 2.091 65.197 63.200 -0.157 0.000 1.130 354 S HN 0.684 nan 8.310 nan 0.000 0.467 355 E N 2.900 122.441 120.200 -1.099 0.000 2.081 355 E HA 0.295 4.645 4.350 0.000 0.000 0.281 355 E C 0.589 177.048 176.600 -0.234 0.000 0.986 355 E CA -0.387 55.556 56.400 -0.761 0.000 0.796 355 E CB 0.532 29.773 29.700 -0.764 0.000 1.085 355 E HN 0.678 nan 8.360 nan 0.000 0.398 356 L N 4.337 125.540 121.223 -0.032 0.000 2.056 356 L HA -0.036 4.304 4.340 0.000 0.000 0.207 356 L C 0.621 177.622 176.870 0.218 0.000 1.078 356 L CA 1.149 56.036 54.840 0.078 0.000 0.749 356 L CB -0.135 42.024 42.059 0.168 0.000 0.901 356 L HN 0.591 nan 8.230 nan 0.000 0.433 357 Y N -1.196 119.126 120.300 0.036 0.000 2.967 357 Y HA 0.116 4.666 4.550 0.000 0.000 0.311 357 Y C 0.614 176.562 175.900 0.081 0.000 1.555 357 Y CA -1.367 56.767 58.100 0.057 0.000 1.084 357 Y CB 0.340 38.848 38.460 0.079 0.000 1.508 357 Y HN -0.123 nan 8.280 nan 0.000 0.457 358 D N 0.153 120.456 120.400 -0.162 0.000 2.097 358 D HA -0.101 4.539 4.640 0.000 0.000 0.195 358 D C 1.039 177.382 176.300 0.072 0.000 0.989 358 D CA 1.511 55.473 54.000 -0.065 0.000 0.827 358 D CB 0.172 40.904 40.800 -0.113 0.000 0.966 358 D HN 0.292 nan 8.370 nan 0.000 0.456 359 R N 0.578 121.133 120.500 0.091 0.000 2.509 359 R HA 0.187 4.527 4.340 0.000 0.000 0.300 359 R C 0.140 176.521 176.300 0.134 0.000 0.985 359 R CA -0.040 56.089 56.100 0.047 0.000 1.092 359 R CB 0.746 30.928 30.300 -0.196 0.000 1.237 359 R HN 0.139 nan 8.270 nan 0.000 0.546 360 V N -2.261 117.780 119.914 0.212 0.000 2.495 360 V HA 0.919 5.039 4.120 0.000 0.000 0.298 360 V C 0.204 176.465 176.094 0.278 0.000 1.031 360 V CA -1.031 61.416 62.300 0.246 0.000 0.871 360 V CB 1.808 33.775 31.823 0.240 0.000 0.988 360 V HN 0.090 nan 8.190 nan 0.000 0.432 361 G N 3.167 112.180 108.800 0.355 0.000 2.454 361 G HA2 0.762 4.722 3.960 0.000 0.000 0.329 361 G HA3 0.762 4.722 3.960 0.000 0.000 0.329 361 G C -1.619 173.451 174.900 0.283 0.000 1.177 361 G CA -0.715 44.602 45.100 0.361 0.000 0.951 361 G HN 1.174 nan 8.290 nan 0.000 0.485 362 F N 0.963 120.813 119.950 -0.166 0.000 2.574 362 F HA 0.753 5.280 4.527 0.000 0.000 0.313 362 F C -0.558 175.056 175.800 -0.309 0.000 1.130 362 F CA -1.072 56.845 58.000 -0.139 0.000 0.936 362 F CB 1.887 40.850 39.000 -0.062 0.000 1.219 362 F HN 0.790 nan 8.300 nan 0.000 0.445 363 A N 4.184 126.510 122.820 -0.824 0.000 2.486 363 A HA 0.997 5.317 4.320 0.000 0.000 0.300 363 A C -1.719 175.346 177.584 -0.865 0.000 1.048 363 A CA -0.133 51.506 52.037 -0.663 0.000 0.696 363 A CB 1.339 20.187 19.000 -0.253 0.000 1.278 363 A HN 1.756 nan 8.150 nan 0.000 0.405 364 A N 0.434 122.791 122.820 -0.772 0.000 2.556 364 A HA 1.008 5.328 4.320 0.000 0.000 0.294 364 A C -0.395 176.738 177.584 -0.751 0.000 1.091 364 A CA -0.052 51.508 52.037 -0.795 0.000 0.704 364 A CB 1.500 19.971 19.000 -0.883 0.000 1.300 364 A HN 2.558 nan 8.150 nan 0.000 0.406 365 A N -0.397 122.105 122.820 -0.530 0.000 2.454 365 A HA 1.018 5.338 4.320 0.000 0.000 0.302 365 A C 0.321 177.808 177.584 -0.161 0.000 1.079 365 A CA 0.227 52.059 52.037 -0.341 0.000 0.731 365 A CB 1.267 20.176 19.000 -0.151 0.000 1.299 365 A HN 2.866 nan 8.150 nan 0.000 0.413 366 G N 0.457 109.275 108.800 0.029 0.000 2.250 366 G HA2 0.095 4.055 3.960 0.000 0.000 0.196 366 G HA3 0.095 4.055 3.960 0.000 0.000 0.196 366 G C -0.584 174.518 174.900 0.337 0.000 1.308 366 G CA -0.253 44.950 45.100 0.171 0.000 1.207 366 G HN 0.829 nan 8.290 nan 0.000 0.505 367 K N 0.573 121.142 120.400 0.281 0.000 2.316 367 K HA 0.462 4.782 4.320 0.000 0.000 0.289 367 K C 1.112 177.791 176.600 0.132 0.000 1.070 367 K CA -0.437 55.961 56.287 0.184 0.000 0.928 367 K CB 0.448 32.969 32.500 0.035 0.000 1.039 367 K HN 0.396 nan 8.250 nan 0.000 0.480 368 F N 5.617 125.503 119.950 -0.106 0.000 2.026 368 F HA -0.333 4.194 4.527 0.000 0.000 0.296 368 F C 2.070 177.469 175.800 -0.669 0.000 1.133 368 F CA 2.372 59.986 58.000 -0.643 0.000 1.188 368 F CB -0.241 38.565 39.000 -0.323 0.000 0.968 368 F HN 0.760 nan 8.300 nan 0.000 0.476 369 N N 0.506 119.027 118.700 -0.298 0.000 2.247 369 N HA -0.264 4.476 4.740 0.000 0.000 0.189 369 N C 1.414 176.666 175.510 -0.430 0.000 1.009 369 N CA 2.143 54.989 53.050 -0.339 0.000 0.872 369 N CB -0.897 37.515 38.487 -0.126 0.000 0.980 369 N HN 0.586 nan 8.380 nan 0.000 0.436 370 E N 0.054 119.988 120.200 -0.442 0.000 2.042 370 E HA -0.052 4.298 4.350 0.000 0.000 0.189 370 E C 1.863 178.368 176.600 -0.159 0.000 0.974 370 E CA 1.052 57.161 56.400 -0.485 0.000 0.806 370 E CB -0.315 28.888 29.700 -0.829 0.000 0.769 370 E HN 0.564 nan 8.360 nan 0.000 0.451 371 F N 1.373 121.258 119.950 -0.108 0.000 2.325 371 F HA 0.040 4.567 4.527 0.000 0.000 0.299 371 F C 1.615 177.383 175.800 -0.054 0.000 1.090 371 F CA 1.034 59.047 58.000 0.021 0.000 1.392 371 F CB -0.518 38.520 39.000 0.062 0.000 1.053 371 F HN -0.111 nan 8.300 nan 0.000 0.521 372 D N 0.893 120.803 120.400 -0.816 0.000 2.084 372 D HA -0.244 4.396 4.640 0.000 0.000 0.196 372 D C 2.056 178.175 176.300 -0.302 0.000 0.985 372 D CA 1.795 55.388 54.000 -0.678 0.000 0.826 372 D CB -0.389 39.640 40.800 -1.286 0.000 0.978 372 D HN 0.252 nan 8.370 nan 0.000 0.456 373 N N -0.452 118.097 118.700 -0.252 0.000 2.111 373 N HA -0.206 4.534 4.740 0.000 0.000 0.197 373 N C 1.805 177.336 175.510 0.034 0.000 1.011 373 N CA 1.502 54.513 53.050 -0.065 0.000 0.880 373 N CB -0.331 38.168 38.487 0.019 0.000 1.031 373 N HN 0.289 nan 8.380 nan 0.000 0.444 374 L N -0.295 121.004 121.223 0.127 0.000 2.093 374 L HA -0.087 4.253 4.340 0.000 0.000 0.208 374 L C 2.676 179.642 176.870 0.160 0.000 1.085 374 L CA 0.945 55.929 54.840 0.240 0.000 0.755 374 L CB -0.464 41.791 42.059 0.327 0.000 0.904 374 L HN 0.286 nan 8.230 nan 0.000 0.435 375 R N 0.538 120.968 120.500 -0.116 0.000 2.083 375 R HA -0.186 4.154 4.340 0.000 0.000 0.237 375 R C 2.472 178.626 176.300 -0.243 0.000 1.137 375 R CA 1.566 57.346 56.100 -0.534 0.000 0.951 375 R CB -0.071 29.809 30.300 -0.699 0.000 0.851 375 R HN 0.301 nan 8.270 nan 0.000 0.434 376 R N -0.709 119.707 120.500 -0.140 0.000 2.073 376 R HA -0.075 4.265 4.340 0.000 0.000 0.234 376 R C 2.450 178.727 176.300 -0.038 0.000 1.134 376 R CA 1.352 57.401 56.100 -0.084 0.000 0.952 376 R CB -0.684 29.577 30.300 -0.066 0.000 0.850 376 R HN 0.396 nan 8.270 nan 0.000 0.433 377 G N 0.426 109.223 108.800 -0.005 0.000 2.469 377 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 377 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 377 G C 1.488 176.378 174.900 -0.016 0.000 1.136 377 G CA 1.042 46.145 45.100 0.006 0.000 0.759 377 G HN 0.475 nan 8.290 nan 0.000 0.562 378 G N 0.980 109.765 108.800 -0.025 0.000 2.433 378 G HA2 -0.151 3.809 3.960 0.000 0.000 0.216 378 G HA3 -0.151 3.809 3.960 0.000 0.000 0.216 378 G C 1.777 176.680 174.900 0.005 0.000 1.186 378 G CA 0.803 45.849 45.100 -0.089 0.000 0.779 378 G HN 0.431 nan 8.290 nan 0.000 0.543 379 I N 0.023 120.584 120.570 -0.014 0.000 2.127 379 I HA -0.237 3.933 4.170 0.000 0.000 0.241 379 I C 3.066 179.191 176.117 0.013 0.000 1.075 379 I CA 1.172 62.472 61.300 0.001 0.000 1.334 379 I CB -0.276 37.705 38.000 -0.031 0.000 1.040 379 I HN 0.143 nan 8.210 nan 0.000 0.405 380 Q N 0.224 120.031 119.800 0.010 0.000 2.062 380 Q HA -0.285 4.055 4.340 0.000 0.000 0.209 380 Q C 2.197 178.210 176.000 0.021 0.000 0.996 380 Q CA 2.323 58.134 55.803 0.012 0.000 0.859 380 Q CB -0.665 28.084 28.738 0.018 0.000 0.920 380 Q HN 0.523 nan 8.270 nan 0.000 0.415 381 F N 0.543 120.430 119.950 -0.105 0.000 2.075 381 F HA -0.176 4.351 4.527 0.000 0.000 0.297 381 F C 2.176 177.892 175.800 -0.139 0.000 1.113 381 F CA 1.621 59.549 58.000 -0.120 0.000 1.218 381 F CB -0.484 38.414 39.000 -0.169 0.000 0.984 381 F HN 0.076 nan 8.300 nan 0.000 0.472 382 A N 0.308 123.094 122.820 -0.056 0.000 1.859 382 A HA -0.268 4.052 4.320 0.000 0.000 0.217 382 A C 2.083 179.415 177.584 -0.419 0.000 1.198 382 A CA 2.227 54.073 52.037 -0.319 0.000 0.629 382 A CB -1.319 17.520 19.000 -0.268 0.000 0.830 382 A HN 0.496 nan 8.150 nan 0.000 0.446 383 D N -0.965 119.336 120.400 -0.165 0.000 2.123 383 D HA -0.103 4.537 4.640 0.000 0.000 0.196 383 D C 2.068 178.342 176.300 -0.043 0.000 0.992 383 D CA 1.832 55.831 54.000 -0.002 0.000 0.833 383 D CB -0.493 40.341 40.800 0.057 0.000 0.954 383 D HN 0.428 nan 8.370 nan 0.000 0.455 384 T N 1.034 115.511 114.554 -0.129 0.000 2.708 384 T HA -0.118 4.232 4.350 0.000 0.000 0.266 384 T C 1.950 176.584 174.700 -0.110 0.000 1.037 384 T CA 0.799 62.832 62.100 -0.111 0.000 1.146 384 T CB 0.124 68.894 68.868 -0.164 0.000 0.865 384 T HN 0.072 nan 8.240 nan 0.000 0.435 385 R N 0.738 121.056 120.500 -0.303 0.000 2.083 385 R HA -0.020 4.320 4.340 0.000 0.000 0.237 385 R C 2.834 179.148 176.300 0.023 0.000 1.137 385 R CA 1.556 57.553 56.100 -0.170 0.000 0.951 385 R CB -1.396 28.642 30.300 -0.436 0.000 0.851 385 R HN 0.496 nan 8.270 nan 0.000 0.434 386 G N -0.131 108.639 108.800 -0.049 0.000 2.475 386 G HA2 -0.322 3.638 3.960 0.000 0.000 0.220 386 G HA3 -0.322 3.638 3.960 0.000 0.000 0.220 386 G C 1.385 176.382 174.900 0.161 0.000 1.125 386 G CA 0.788 45.956 45.100 0.114 0.000 0.755 386 G HN 0.363 nan 8.290 nan 0.000 0.565 387 Y N 1.430 121.734 120.300 0.008 0.000 2.269 387 Y HA 0.319 4.869 4.550 0.000 0.000 0.294 387 Y C 2.760 178.615 175.900 -0.075 0.000 1.120 387 Y CA 0.850 58.939 58.100 -0.018 0.000 1.159 387 Y CB -0.131 38.309 38.460 -0.033 0.000 1.024 387 Y HN 0.207 nan 8.280 nan 0.000 0.532 388 A N -1.761 121.014 122.820 -0.076 0.000 2.169 388 A HA 0.103 4.423 4.320 0.000 0.000 0.212 388 A C 0.443 177.618 177.584 -0.681 0.000 1.153 388 A CA 0.774 52.595 52.037 -0.360 0.000 0.756 388 A CB -0.469 18.337 19.000 -0.323 0.000 0.813 388 A HN 0.551 nan 8.150 nan 0.000 0.471 389 Y N -0.395 119.843 120.300 -0.102 0.000 2.473 389 Y HA 0.377 4.927 4.550 0.000 0.000 0.094 389 Y C -0.296 175.563 175.900 -0.068 0.000 0.933 389 Y CA -0.313 57.738 58.100 -0.081 0.000 1.798 389 Y CB 0.088 38.508 38.460 -0.066 0.000 1.118 389 Y HN 0.277 nan 8.280 nan 0.000 0.223 390 D N -1.184 119.319 120.400 0.172 0.000 2.477 390 D HA 0.375 5.015 4.640 0.000 0.000 0.234 390 D C 0.056 176.433 176.300 0.129 0.000 1.048 390 D CA -0.831 53.224 54.000 0.092 0.000 0.959 390 D CB 1.233 42.071 40.800 0.062 0.000 1.408 390 D HN 0.100 nan 8.370 nan 0.000 0.496 391 R N -0.561 120.022 120.500 0.139 0.000 2.237 391 R HA 0.058 4.398 4.340 0.000 0.000 0.219 391 R C 1.234 177.695 176.300 0.269 0.000 1.080 391 R CA 0.628 56.883 56.100 0.260 0.000 0.995 391 R CB 0.017 30.435 30.300 0.196 0.000 0.875 391 R HN 0.350 nan 8.270 nan 0.000 0.462 392 R N 0.013 120.592 120.500 0.133 0.000 2.310 392 R HA -0.035 4.305 4.340 0.000 0.000 0.202 392 R C 0.923 177.291 176.300 0.113 0.000 0.933 392 R CA 0.441 56.608 56.100 0.112 0.000 1.054 392 R CB 0.116 30.394 30.300 -0.037 0.000 0.985 392 R HN 0.186 nan 8.270 nan 0.000 0.489 393 D N -0.006 120.443 120.400 0.082 0.000 2.234 393 D HA -0.061 4.579 4.640 0.000 0.000 0.205 393 D C 0.028 176.327 176.300 -0.002 0.000 0.962 393 D CA 0.389 54.392 54.000 0.005 0.000 0.855 393 D CB 0.454 41.220 40.800 -0.057 0.000 0.951 393 D HN -0.172 nan 8.370 nan 0.000 0.500 394 V N 1.644 121.574 119.914 0.026 0.000 2.470 394 V HA 0.312 4.432 4.120 0.000 0.000 0.276 394 V C 0.484 176.636 176.094 0.096 0.000 1.040 394 V CA 0.277 62.563 62.300 -0.022 0.000 1.008 394 V CB 0.557 32.202 31.823 -0.297 0.000 0.990 394 V HN 0.350 nan 8.190 nan 0.000 0.477 395 T N 1.275 115.864 114.554 0.058 0.000 2.906 395 T HA 0.569 4.919 4.350 0.000 0.000 0.295 395 T C 1.160 175.881 174.700 0.036 0.000 1.061 395 T CA -0.043 62.100 62.100 0.072 0.000 1.000 395 T CB 1.838 70.737 68.868 0.052 0.000 1.103 395 T HN 0.584 nan 8.240 nan 0.000 0.486 396 G N 0.967 109.806 108.800 0.065 0.000 2.446 396 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 396 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 396 G C 1.524 176.254 174.900 -0.283 0.000 1.168 396 G CA 0.570 45.685 45.100 0.025 0.000 0.771 396 G HN 0.749 nan 8.290 nan 0.000 0.551 397 R N 0.488 120.822 120.500 -0.277 0.000 2.133 397 R HA -0.194 4.146 4.340 0.000 0.000 0.245 397 R C 2.568 178.678 176.300 -0.316 0.000 1.137 397 R CA 2.431 58.282 56.100 -0.415 0.000 0.947 397 R CB -0.830 29.416 30.300 -0.090 0.000 0.865 397 R HN 0.609 nan 8.270 nan 0.000 0.437 398 Q N -0.021 119.683 119.800 -0.161 0.000 2.016 398 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 398 Q C 2.469 178.366 176.000 -0.172 0.000 0.978 398 Q CA 1.556 57.290 55.803 -0.115 0.000 0.833 398 Q CB -0.109 28.618 28.738 -0.019 0.000 0.895 398 Q HN 0.383 nan 8.270 nan 0.000 0.427 399 L N 0.278 121.417 121.223 -0.140 0.000 2.042 399 L HA -0.217 4.123 4.340 0.000 0.000 0.210 399 L C 2.581 179.334 176.870 -0.195 0.000 1.076 399 L CA 1.117 55.833 54.840 -0.207 0.000 0.749 399 L CB -0.605 41.430 42.059 -0.039 0.000 0.893 399 L HN 0.330 nan 8.230 nan 0.000 0.432 400 A N 0.089 122.821 122.820 -0.146 0.000 1.883 400 A HA -0.278 4.042 4.320 0.000 0.000 0.217 400 A C 2.116 179.634 177.584 -0.110 0.000 1.186 400 A CA 2.096 54.084 52.037 -0.081 0.000 0.624 400 A CB -0.761 18.038 19.000 -0.334 0.000 0.822 400 A HN 0.476 nan 8.150 nan 0.000 0.444 401 N N 0.405 118.985 118.700 -0.200 0.000 2.094 401 N HA -0.153 4.587 4.740 0.000 0.000 0.191 401 N C 1.622 177.013 175.510 -0.198 0.000 1.023 401 N CA 1.979 54.927 53.050 -0.169 0.000 0.857 401 N CB -0.491 37.896 38.487 -0.167 0.000 1.013 401 N HN 0.220 nan 8.380 nan 0.000 0.426 402 V N 0.181 119.897 119.914 -0.329 0.000 2.307 402 V HA -0.214 3.906 4.120 0.000 0.000 0.245 402 V C 1.876 177.768 176.094 -0.338 0.000 1.045 402 V CA 1.459 63.472 62.300 -0.478 0.000 1.024 402 V CB -0.891 30.363 31.823 -0.949 0.000 0.651 402 V HN 0.239 nan 8.190 nan 0.000 0.449 403 Y N 0.811 120.998 120.300 -0.189 0.000 2.224 403 Y HA -0.158 4.393 4.550 0.000 0.000 0.289 403 Y C 2.514 178.356 175.900 -0.097 0.000 1.146 403 Y CA 0.979 59.016 58.100 -0.105 0.000 1.182 403 Y CB -1.113 37.328 38.460 -0.033 0.000 0.983 403 Y HN 0.188 nan 8.280 nan 0.000 0.524 404 A N -0.025 122.820 122.820 0.041 0.000 1.858 404 A HA -0.262 4.058 4.320 0.000 0.000 0.216 404 A C 2.123 179.683 177.584 -0.040 0.000 1.190 404 A CA 1.914 53.942 52.037 -0.015 0.000 0.617 404 A CB -0.780 18.194 19.000 -0.044 0.000 0.827 404 A HN 0.527 nan 8.150 nan 0.000 0.443 405 Q N -0.998 118.761 119.800 -0.069 0.000 2.291 405 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 405 Q C 1.996 177.960 176.000 -0.060 0.000 0.970 405 Q CA 1.638 57.399 55.803 -0.069 0.000 0.876 405 Q CB -0.268 28.415 28.738 -0.092 0.000 0.935 405 Q HN 0.707 nan 8.270 nan 0.000 0.455 406 T N 0.997 115.514 114.554 -0.062 0.000 2.814 406 T HA 0.000 4.350 4.350 0.000 0.000 0.254 406 T C 1.885 176.549 174.700 -0.059 0.000 1.037 406 T CA 0.494 62.556 62.100 -0.064 0.000 1.143 406 T CB -0.118 68.717 68.868 -0.055 0.000 0.866 406 T HN 0.149 nan 8.240 nan 0.000 0.431 407 L N 0.905 122.115 121.223 -0.023 0.000 2.079 407 L HA -0.040 4.300 4.340 0.000 0.000 0.210 407 L C 2.939 179.827 176.870 0.030 0.000 1.081 407 L CA 1.319 56.152 54.840 -0.012 0.000 0.752 407 L CB -0.947 41.125 42.059 0.020 0.000 0.896 407 L HN 0.379 nan 8.230 nan 0.000 0.433 408 G N -0.938 107.864 108.800 0.003 0.000 2.421 408 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 408 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 408 G C 1.578 176.525 174.900 0.079 0.000 1.171 408 G CA 1.297 46.413 45.100 0.027 0.000 0.775 408 G HN 0.254 nan 8.290 nan 0.000 0.543 409 T N 1.283 115.852 114.554 0.025 0.000 2.674 409 T HA -0.060 4.290 4.350 0.000 0.000 0.265 409 T C 2.408 177.126 174.700 0.030 0.000 1.039 409 T CA 1.072 63.184 62.100 0.019 0.000 1.150 409 T CB -0.206 68.651 68.868 -0.018 0.000 0.864 409 T HN 0.237 nan 8.240 nan 0.000 0.427 410 I N 0.289 120.856 120.570 -0.004 0.000 2.151 410 I HA -0.188 3.982 4.170 0.000 0.000 0.243 410 I C 2.122 178.288 176.117 0.082 0.000 1.080 410 I CA 1.517 62.804 61.300 -0.022 0.000 1.339 410 I CB -0.412 37.478 38.000 -0.182 0.000 1.039 410 I HN 0.178 nan 8.210 nan 0.000 0.409 411 F N 1.189 121.143 119.950 0.007 0.000 2.269 411 F HA -0.227 4.300 4.527 0.000 0.000 0.301 411 F C 2.423 178.249 175.800 0.043 0.000 1.082 411 F CA 1.766 59.800 58.000 0.058 0.000 1.360 411 F CB -0.230 38.819 39.000 0.082 0.000 1.041 411 F HN -0.068 nan 8.300 nan 0.000 0.512 412 T N -0.649 113.984 114.554 0.131 0.000 2.866 412 T HA -0.045 4.305 4.350 0.000 0.000 0.250 412 T C 1.599 176.287 174.700 -0.019 0.000 1.033 412 T CA 1.394 63.522 62.100 0.046 0.000 1.145 412 T CB -0.027 68.898 68.868 0.094 0.000 0.866 412 T HN 0.279 nan 8.240 nan 0.000 0.434 413 E N 0.096 120.295 120.200 -0.002 0.000 2.431 413 E HA 0.179 4.529 4.350 0.000 0.000 0.200 413 E C 0.820 177.412 176.600 -0.012 0.000 0.995 413 E CA -0.031 56.364 56.400 -0.009 0.000 0.915 413 E CB 0.584 30.284 29.700 -0.001 0.000 0.930 413 E HN 0.456 nan 8.360 nan 0.000 0.496 414 Q N -0.259 119.535 119.800 -0.010 0.000 2.237 414 Q HA 0.375 4.715 4.340 0.000 0.000 0.219 414 Q C 0.925 176.920 176.000 -0.008 0.000 0.999 414 Q CA -0.098 55.708 55.803 0.005 0.000 0.959 414 Q CB 1.205 29.963 28.738 0.035 0.000 1.173 414 Q HN 0.087 nan 8.270 nan 0.000 0.527 415 A N 0.843 123.669 122.820 0.009 0.000 1.897 415 A HA -0.042 4.278 4.320 0.000 0.000 0.215 415 A C 0.667 178.244 177.584 -0.011 0.000 1.181 415 A CA 1.235 53.269 52.037 -0.005 0.000 0.620 415 A CB 0.206 19.209 19.000 0.005 0.000 0.821 415 A HN 0.474 nan 8.150 nan 0.000 0.443 416 K N 0.428 120.844 120.400 0.026 0.000 2.397 416 K HA 0.391 4.711 4.320 0.000 0.000 0.253 416 K C -3.097 173.567 176.600 0.106 0.000 0.932 416 K CA -2.479 53.828 56.287 0.033 0.000 0.795 416 K CB 1.998 34.520 32.500 0.036 0.000 1.159 416 K HN 0.021 nan 8.250 nan 0.000 0.424 417 P HA -0.036 nan 4.420 nan 0.000 0.269 417 P C -0.855 176.660 177.300 0.358 0.000 1.215 417 P CA -0.097 63.142 63.100 0.232 0.000 0.780 417 P CB 0.321 32.163 31.700 0.237 0.000 0.898 418 Y N 0.871 121.277 120.300 0.177 0.000 2.465 418 Y HA 0.037 4.587 4.550 0.000 0.000 0.331 418 Y C 1.363 177.359 175.900 0.160 0.000 1.102 418 Y CA -0.106 58.082 58.100 0.146 0.000 1.358 418 Y CB 0.007 38.556 38.460 0.147 0.000 1.213 418 Y HN 0.380 nan 8.280 nan 0.000 0.525 419 E N 3.600 123.902 120.200 0.170 0.000 2.110 419 E HA 0.313 4.663 4.350 0.000 0.000 0.300 419 E C -0.568 176.126 176.600 0.157 0.000 1.278 419 E CA -0.304 56.168 56.400 0.119 0.000 1.365 419 E CB -0.108 29.620 29.700 0.046 0.000 1.283 419 E HN 0.383 nan 8.360 nan 0.000 0.490 420 V N -1.537 118.512 119.914 0.224 0.000 3.160 420 V HA 0.635 4.755 4.120 0.000 0.000 0.310 420 V C -0.856 175.319 176.094 0.136 0.000 1.181 420 V CA -1.151 61.262 62.300 0.187 0.000 1.047 420 V CB 2.443 34.418 31.823 0.253 0.000 1.068 420 V HN 0.266 nan 8.190 nan 0.000 0.441 421 E N 0.955 121.165 120.200 0.017 0.000 2.287 421 E HA 0.643 4.993 4.350 0.000 0.000 0.274 421 E C -2.041 174.458 176.600 -0.167 0.000 0.896 421 E CA -0.558 55.820 56.400 -0.037 0.000 0.788 421 E CB 1.807 31.498 29.700 -0.016 0.000 1.244 421 E HN 0.734 nan 8.360 nan 0.000 0.408 422 L N 2.945 124.053 121.223 -0.191 0.000 2.344 422 L HA 0.577 4.917 4.340 0.000 0.000 0.272 422 L C -0.715 175.997 176.870 -0.263 0.000 1.035 422 L CA -0.829 53.800 54.840 -0.352 0.000 0.807 422 L CB 1.676 43.498 42.059 -0.395 0.000 1.237 422 L HN 0.717 nan 8.230 nan 0.000 0.442 423 C N 3.014 122.112 119.300 -0.337 0.000 2.431 423 C HA 0.808 5.268 4.460 0.000 0.000 0.321 423 C C -0.771 174.202 174.990 -0.029 0.000 1.202 423 C CA -0.524 58.432 59.018 -0.103 0.000 1.398 423 C CB 0.739 28.478 27.740 -0.002 0.000 2.047 423 C HN 0.506 nan 8.230 nan 0.000 0.465 424 V N 5.913 125.914 119.914 0.146 0.000 2.384 424 V HA 0.773 4.893 4.120 0.000 0.000 0.287 424 V C 0.486 176.793 176.094 0.354 0.000 1.020 424 V CA -0.076 62.383 62.300 0.264 0.000 0.850 424 V CB 1.324 33.306 31.823 0.265 0.000 0.987 424 V HN 1.128 nan 8.190 nan 0.000 0.436 425 A N 4.232 127.281 122.820 0.382 0.000 2.331 425 A HA 0.809 5.129 4.320 0.000 0.000 0.320 425 A C -0.482 177.272 177.584 0.284 0.000 1.138 425 A CA -0.578 51.653 52.037 0.323 0.000 0.790 425 A CB 1.247 20.442 19.000 0.325 0.000 1.206 425 A HN 0.823 nan 8.150 nan 0.000 0.470 426 E N 1.537 121.864 120.200 0.213 0.000 2.227 426 E HA 0.631 4.981 4.350 0.000 0.000 0.268 426 E C -1.802 174.838 176.600 0.066 0.000 0.907 426 E CA -0.564 55.927 56.400 0.153 0.000 0.786 426 E CB 2.034 31.832 29.700 0.164 0.000 1.191 426 E HN 0.439 nan 8.360 nan 0.000 0.411 427 V N 3.044 122.974 119.914 0.026 0.000 2.588 427 V HA 0.572 4.692 4.120 0.000 0.000 0.304 427 V C -0.256 175.801 176.094 -0.062 0.000 1.042 427 V CA -0.356 61.928 62.300 -0.026 0.000 0.877 427 V CB 1.457 33.264 31.823 -0.025 0.000 0.996 427 V HN 0.964 nan 8.190 nan 0.000 0.425 428 A N 4.435 127.230 122.820 -0.042 0.000 2.613 428 A HA 0.073 4.393 4.320 0.000 0.000 0.230 428 A C 0.073 177.645 177.584 -0.020 0.000 1.051 428 A CA 0.519 52.548 52.037 -0.014 0.000 0.754 428 A CB -0.348 18.655 19.000 0.005 0.000 0.979 428 A HN 0.991 nan 8.150 nan 0.000 0.510 429 H N -0.338 118.776 119.070 0.073 0.000 2.707 429 H HA 0.155 4.711 4.556 0.000 0.000 0.359 429 H C 0.880 176.288 175.328 0.132 0.000 1.113 429 H CA 1.000 57.112 56.048 0.106 0.000 1.422 429 H CB 0.316 30.141 29.762 0.104 0.000 1.443 429 H HN 0.755 nan 8.280 nan 0.000 0.591 430 Y N 2.237 122.648 120.300 0.185 0.000 2.139 430 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 430 Y C 2.306 178.255 175.900 0.082 0.000 1.179 430 Y CA 1.633 59.795 58.100 0.104 0.000 1.161 430 Y CB -0.312 38.204 38.460 0.093 0.000 0.970 430 Y HN 0.812 nan 8.280 nan 0.000 0.511 431 G N 0.061 109.117 108.800 0.426 0.000 2.422 431 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 431 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 431 G C 0.439 175.428 174.900 0.148 0.000 1.146 431 G CA 0.866 46.136 45.100 0.283 0.000 0.769 431 G HN 0.574 nan 8.290 nan 0.000 0.547 432 E N 0.204 120.479 120.200 0.125 0.000 2.254 432 E HA 0.466 4.816 4.350 0.000 0.000 0.258 432 E C -0.964 175.659 176.600 0.038 0.000 1.033 432 E CA -0.666 55.779 56.400 0.075 0.000 0.893 432 E CB 0.915 30.664 29.700 0.081 0.000 1.204 432 E HN 0.068 nan 8.360 nan 0.000 0.425 433 T N -1.239 113.329 114.554 0.024 0.000 2.779 433 T HA 0.584 4.934 4.350 0.000 0.000 0.280 433 T C -0.409 174.298 174.700 0.011 0.000 0.987 433 T CA -0.899 61.203 62.100 0.004 0.000 0.966 433 T CB 1.399 70.266 68.868 -0.001 0.000 0.933 433 T HN 0.525 nan 8.240 nan 0.000 0.442 434 K N 1.869 122.269 120.400 0.001 0.000 2.551 434 K HA 0.436 4.756 4.320 0.000 0.000 0.269 434 K C -1.075 175.514 176.600 -0.019 0.000 0.949 434 K CA -0.902 55.386 56.287 0.001 0.000 0.849 434 K CB 2.522 35.033 32.500 0.020 0.000 1.411 434 K HN 0.597 nan 8.250 nan 0.000 0.432 435 R N 2.795 123.280 120.500 -0.025 0.000 2.298 435 R HA 0.247 4.588 4.340 0.000 0.000 0.310 435 R C -2.288 173.978 176.300 -0.057 0.000 1.068 435 R CA -1.580 54.493 56.100 -0.045 0.000 0.957 435 R CB 0.678 30.946 30.300 -0.052 0.000 1.003 435 R HN 0.342 nan 8.270 nan 0.000 0.454 436 P HA -0.129 nan 4.420 nan 0.000 0.263 436 P C -1.081 176.159 177.300 -0.099 0.000 1.168 436 P CA 0.727 63.779 63.100 -0.081 0.000 0.759 436 P CB 0.486 32.115 31.700 -0.119 0.000 0.782 437 E N 2.014 122.171 120.200 -0.071 0.000 2.191 437 E HA 0.518 4.868 4.350 0.000 0.000 0.274 437 E C -0.808 175.682 176.600 -0.183 0.000 0.948 437 E CA -0.712 55.590 56.400 -0.163 0.000 0.802 437 E CB 1.018 30.678 29.700 -0.067 0.000 1.137 437 E HN 0.225 nan 8.360 nan 0.000 0.397 438 L N 2.747 123.747 121.223 -0.371 0.000 2.386 438 L HA 0.444 4.784 4.340 0.000 0.000 0.271 438 L C -1.296 175.310 176.870 -0.441 0.000 0.993 438 L CA -0.577 54.115 54.840 -0.247 0.000 0.819 438 L CB 0.887 42.837 42.059 -0.182 0.000 1.294 438 L HN 0.483 nan 8.230 nan 0.000 0.414 439 Y N 1.510 121.799 120.300 -0.019 0.000 2.409 439 Y HA 0.624 5.174 4.550 0.000 0.000 0.343 439 Y C -0.106 175.768 175.900 -0.042 0.000 0.973 439 Y CA -0.759 57.324 58.100 -0.028 0.000 1.064 439 Y CB 2.013 40.474 38.460 0.002 0.000 1.207 439 Y HN 0.431 nan 8.280 nan 0.000 0.452 440 R N 3.915 124.454 120.500 0.065 0.000 2.310 440 R HA 0.631 4.971 4.340 0.000 0.000 0.324 440 R C -1.899 174.396 176.300 -0.008 0.000 0.955 440 R CA -0.654 55.444 56.100 -0.003 0.000 0.830 440 R CB 0.503 30.773 30.300 -0.050 0.000 1.154 440 R HN 0.721 nan 8.270 nan 0.000 0.458 441 I N 3.617 124.169 120.570 -0.031 0.000 2.377 441 I HA 0.275 4.445 4.170 0.000 0.000 0.293 441 I C 0.619 176.683 176.117 -0.089 0.000 0.987 441 I CA -0.285 60.985 61.300 -0.050 0.000 1.185 441 I CB 2.012 40.002 38.000 -0.016 0.000 1.341 441 I HN 0.636 nan 8.210 nan 0.000 0.455 442 T N 1.208 115.672 114.554 -0.149 0.000 2.937 442 T HA 0.341 4.691 4.350 0.000 0.000 0.283 442 T C 1.124 175.671 174.700 -0.255 0.000 1.012 442 T CA -0.499 61.472 62.100 -0.215 0.000 0.997 442 T CB 0.593 69.230 68.868 -0.384 0.000 1.136 442 T HN 0.592 nan 8.240 nan 0.000 0.551 443 Y N 0.515 120.791 120.300 -0.040 0.000 2.348 443 Y HA -0.120 4.430 4.550 0.000 0.000 0.285 443 Y C 1.495 177.328 175.900 -0.112 0.000 1.173 443 Y CA 1.470 59.576 58.100 0.010 0.000 1.263 443 Y CB -1.056 37.459 38.460 0.091 0.000 0.974 443 Y HN 0.673 nan 8.280 nan 0.000 0.547 444 D N -1.465 118.548 120.400 -0.645 0.000 2.398 444 D HA 0.225 4.865 4.640 0.000 0.000 0.210 444 D C 1.791 177.834 176.300 -0.427 0.000 1.094 444 D CA 0.438 53.934 54.000 -0.840 0.000 0.839 444 D CB 0.213 40.284 40.800 -1.215 0.000 0.963 444 D HN 0.483 nan 8.370 nan 0.000 0.506 445 G N -0.046 108.587 108.800 -0.278 0.000 2.195 445 G HA2 -0.246 3.714 3.960 0.000 0.000 0.224 445 G HA3 -0.246 3.714 3.960 0.000 0.000 0.224 445 G C 0.266 175.073 174.900 -0.156 0.000 0.990 445 G CA 0.084 45.090 45.100 -0.156 0.000 0.639 445 G HN 0.357 nan 8.290 nan 0.000 0.514 446 S N 0.430 115.995 115.700 -0.225 0.000 2.537 446 S HA 0.489 4.959 4.470 0.000 0.000 0.286 446 S C 0.221 174.745 174.600 -0.127 0.000 1.299 446 S CA 0.457 58.551 58.200 -0.176 0.000 1.067 446 S CB 1.202 64.269 63.200 -0.222 0.000 0.864 446 S HN 0.882 nan 8.310 nan 0.000 0.494 447 I N 2.572 123.097 120.570 -0.075 0.000 2.418 447 I HA 0.709 4.879 4.170 0.000 0.000 0.287 447 I C -0.437 175.677 176.117 -0.004 0.000 1.008 447 I CA -0.680 60.605 61.300 -0.025 0.000 1.104 447 I CB 1.017 39.019 38.000 0.003 0.000 1.264 447 I HN 0.654 nan 8.210 nan 0.000 0.438 448 A N 5.763 128.581 122.820 -0.003 0.000 2.356 448 A HA 0.637 4.957 4.320 0.000 0.000 0.323 448 A C -1.222 176.347 177.584 -0.025 0.000 1.119 448 A CA -0.554 51.465 52.037 -0.029 0.000 0.790 448 A CB 1.106 20.063 19.000 -0.071 0.000 1.273 448 A HN 0.750 nan 8.150 nan 0.000 0.452 449 D N 2.013 122.352 120.400 -0.102 0.000 2.420 449 D HA 0.222 4.862 4.640 0.000 0.000 0.255 449 D C -0.673 175.454 176.300 -0.289 0.000 1.185 449 D CA -0.222 53.613 54.000 -0.274 0.000 0.904 449 D CB 0.565 41.111 40.800 -0.423 0.000 1.102 449 D HN 0.529 nan 8.370 nan 0.000 0.534 450 E N 2.142 122.165 120.200 -0.295 0.000 2.374 450 E HA 0.206 4.556 4.350 0.000 0.000 0.260 450 E C -1.703 174.687 176.600 -0.350 0.000 1.101 450 E CA -1.624 54.588 56.400 -0.314 0.000 0.907 450 E CB 1.379 30.864 29.700 -0.360 0.000 1.014 450 E HN 0.300 nan 8.360 nan 0.000 0.427 451 P HA 0.123 nan 4.420 nan 0.000 0.251 451 P C 0.307 177.291 177.300 -0.527 0.000 1.198 451 P CA 0.792 63.620 63.100 -0.454 0.000 0.847 451 P CB 0.494 31.881 31.700 -0.522 0.000 1.082 452 H N -1.371 117.560 119.070 -0.233 0.000 2.373 452 H HA 0.343 4.899 4.556 0.000 0.000 0.290 452 H C 0.390 175.586 175.328 -0.219 0.000 0.989 452 H CA 0.275 56.219 56.048 -0.174 0.000 1.250 452 H CB 0.271 29.955 29.762 -0.130 0.000 1.477 452 H HN 0.059 nan 8.280 nan 0.000 0.551 453 F N -1.635 118.171 119.950 -0.240 0.000 2.711 453 F HA 0.690 5.217 4.527 0.000 0.000 0.313 453 F C -1.732 173.969 175.800 -0.165 0.000 1.141 453 F CA -1.445 56.408 58.000 -0.245 0.000 0.941 453 F CB 1.331 40.127 39.000 -0.341 0.000 1.349 453 F HN -0.306 nan 8.300 nan 0.000 0.464 454 V N 1.803 121.756 119.914 0.064 0.000 2.760 454 V HA 0.689 4.809 4.120 0.000 0.000 0.309 454 V C -1.157 174.994 176.094 0.095 0.000 1.077 454 V CA -0.771 61.533 62.300 0.006 0.000 0.910 454 V CB 2.010 33.806 31.823 -0.044 0.000 1.008 454 V HN 0.803 nan 8.190 nan 0.000 0.424 455 V N 5.517 125.481 119.914 0.084 0.000 2.540 455 V HA 0.653 4.773 4.120 0.000 0.000 0.302 455 V C -0.332 175.777 176.094 0.025 0.000 1.035 455 V CA -0.421 61.920 62.300 0.068 0.000 0.873 455 V CB 1.829 33.709 31.823 0.094 0.000 0.992 455 V HN 0.877 nan 8.190 nan 0.000 0.428 456 M N 2.678 122.282 119.600 0.008 0.000 2.501 456 M HA 0.790 5.270 4.480 0.000 0.000 0.293 456 M C 0.260 176.554 176.300 -0.010 0.000 1.192 456 M CA -0.204 55.089 55.300 -0.012 0.000 0.886 456 M CB 2.441 35.010 32.600 -0.052 0.000 1.710 456 M HN 0.996 nan 8.290 nan 0.000 0.457 457 G N 0.950 109.750 108.800 -0.000 0.000 2.755 457 G HA2 0.287 4.247 3.960 0.000 0.000 0.686 457 G HA3 0.287 4.247 3.960 0.000 0.000 0.686 457 G C 0.133 175.041 174.900 0.014 0.000 1.427 457 G CA -0.135 44.968 45.100 0.005 0.000 0.873 457 G HN 1.623 nan 8.290 nan 0.000 0.580 458 G N -0.550 108.260 108.800 0.018 0.000 2.574 458 G HA2 0.261 4.221 3.960 0.000 0.000 0.282 458 G HA3 0.261 4.221 3.960 0.000 0.000 0.282 458 G C 0.797 175.708 174.900 0.019 0.000 1.257 458 G CA 1.467 46.578 45.100 0.018 0.000 0.956 458 G HN 2.877 nan 8.290 nan 0.000 0.560 459 T N -2.329 112.235 114.554 0.016 0.000 2.747 459 T HA 0.554 4.904 4.350 0.000 0.000 0.301 459 T C 1.528 176.239 174.700 0.017 0.000 0.952 459 T CA 0.841 62.951 62.100 0.017 0.000 0.983 459 T CB 1.040 69.916 68.868 0.013 0.000 0.930 459 T HN 1.666 nan 8.240 nan 0.000 0.494 460 T N 0.915 115.483 114.554 0.023 0.000 2.937 460 T HA -0.015 4.335 4.350 0.000 0.000 0.260 460 T C 1.488 176.205 174.700 0.029 0.000 1.051 460 T CA 0.463 62.580 62.100 0.027 0.000 1.141 460 T CB -0.303 68.585 68.868 0.033 0.000 0.879 460 T HN 0.504 nan 8.240 nan 0.000 0.459 461 E N 2.523 122.739 120.200 0.026 0.000 2.070 461 E HA -0.022 4.328 4.350 0.000 0.000 0.197 461 E C -0.427 176.184 176.600 0.018 0.000 1.004 461 E CA 1.598 58.013 56.400 0.026 0.000 0.805 461 E CB -1.480 28.232 29.700 0.021 0.000 0.744 461 E HN 0.465 nan 8.360 nan 0.000 0.451 462 P HA -0.129 nan 4.420 nan 0.000 0.218 462 P C 0.977 178.271 177.300 -0.009 0.000 1.148 462 P CA 1.218 64.319 63.100 0.001 0.000 0.822 462 P CB 0.043 31.743 31.700 0.001 0.000 0.784 463 I N -1.418 119.149 120.570 -0.006 0.000 2.494 463 I HA -0.051 4.119 4.170 0.000 0.000 0.250 463 I C 2.331 178.424 176.117 -0.040 0.000 1.112 463 I CA 0.887 62.173 61.300 -0.024 0.000 1.438 463 I CB -0.893 37.100 38.000 -0.011 0.000 1.111 463 I HN -0.135 nan 8.210 nan 0.000 0.431 464 A N 1.666 124.496 122.820 0.016 0.000 1.908 464 A HA -0.213 4.107 4.320 0.000 0.000 0.218 464 A C 2.038 179.638 177.584 0.027 0.000 1.181 464 A CA 2.054 54.139 52.037 0.080 0.000 0.627 464 A CB -0.686 18.398 19.000 0.141 0.000 0.818 464 A HN 0.402 nan 8.150 nan 0.000 0.445 465 N N 0.610 119.318 118.700 0.014 0.000 2.106 465 N HA -0.081 4.659 4.740 0.000 0.000 0.188 465 N C 1.900 177.386 175.510 -0.040 0.000 1.029 465 N CA 1.655 54.707 53.050 0.002 0.000 0.848 465 N CB -0.800 37.691 38.487 0.006 0.000 1.007 465 N HN 0.449 nan 8.380 nan 0.000 0.423 466 A N 1.360 124.146 122.820 -0.057 0.000 1.927 466 A HA -0.144 4.176 4.320 0.000 0.000 0.220 466 A C 2.341 179.848 177.584 -0.129 0.000 1.185 466 A CA 1.265 53.256 52.037 -0.076 0.000 0.639 466 A CB -0.852 18.107 19.000 -0.069 0.000 0.820 466 A HN 0.245 nan 8.150 nan 0.000 0.451 467 L N -1.419 119.660 121.223 -0.241 0.000 2.044 467 L HA -0.146 4.194 4.340 0.000 0.000 0.205 467 L C 2.553 179.228 176.870 -0.326 0.000 1.075 467 L CA 1.540 56.123 54.840 -0.428 0.000 0.747 467 L CB -0.502 40.957 42.059 -1.000 0.000 0.903 467 L HN 0.339 nan 8.230 nan 0.000 0.435 468 K N 0.309 120.581 120.400 -0.213 0.000 2.107 468 K HA -0.281 4.039 4.320 0.000 0.000 0.211 468 K C 1.967 178.580 176.600 0.021 0.000 1.049 468 K CA 2.428 58.726 56.287 0.018 0.000 0.927 468 K CB -0.138 32.415 32.500 0.088 0.000 0.714 468 K HN 0.552 nan 8.250 nan 0.000 0.452 469 E N -0.313 119.878 120.200 -0.016 0.000 2.140 469 E HA -0.067 4.283 4.350 0.000 0.000 0.191 469 E C 1.482 178.071 176.600 -0.018 0.000 0.973 469 E CA 1.156 57.551 56.400 -0.010 0.000 0.829 469 E CB 0.060 29.751 29.700 -0.015 0.000 0.781 469 E HN 0.184 nan 8.360 nan 0.000 0.466 470 S N -0.350 115.330 115.700 -0.033 0.000 2.605 470 S HA 0.001 4.471 4.470 0.000 0.000 0.217 470 S C 0.009 174.603 174.600 -0.011 0.000 0.958 470 S CA -0.712 57.467 58.200 -0.035 0.000 0.919 470 S CB -0.472 62.699 63.200 -0.048 0.000 0.780 470 S HN 0.375 nan 8.310 nan 0.000 0.507 471 Y N 2.783 123.000 120.300 -0.138 0.000 2.425 471 Y HA 0.601 5.151 4.550 0.000 0.000 0.347 471 Y C -0.107 175.741 175.900 -0.088 0.000 0.976 471 Y CA -1.615 56.405 58.100 -0.134 0.000 1.190 471 Y CB 0.283 38.636 38.460 -0.177 0.000 1.136 471 Y HN 0.275 nan 8.280 nan 0.000 0.517 472 A N 6.353 128.800 122.820 -0.621 0.000 2.260 472 A HA 0.334 4.654 4.320 0.000 0.000 0.314 472 A C -0.262 176.779 177.584 -0.905 0.000 1.257 472 A CA -0.809 50.860 52.037 -0.614 0.000 0.871 472 A CB 0.214 19.040 19.000 -0.291 0.000 1.166 472 A HN 0.840 nan 8.150 nan 0.000 0.522 473 E N 2.780 122.498 120.200 -0.803 0.000 2.373 473 E HA 0.119 4.469 4.350 0.000 0.000 0.267 473 E C -0.063 176.457 176.600 -0.135 0.000 1.032 473 E CA 0.074 56.239 56.400 -0.391 0.000 0.889 473 E CB 0.144 29.801 29.700 -0.072 0.000 0.984 473 E HN 0.733 nan 8.360 nan 0.000 0.425 474 N N 0.361 119.071 118.700 0.017 0.000 2.925 474 N HA -0.185 4.555 4.740 0.000 0.000 0.244 474 N C -0.578 174.955 175.510 0.039 0.000 1.000 474 N CA 0.724 53.804 53.050 0.051 0.000 0.895 474 N CB -1.844 36.649 38.487 0.010 0.000 1.119 474 N HN 0.472 nan 8.380 nan 0.000 0.569 475 A N 1.150 123.973 122.820 0.005 0.000 2.406 475 A HA 0.492 4.812 4.320 0.000 0.000 0.243 475 A C 1.106 178.648 177.584 -0.069 0.000 1.082 475 A CA 0.474 52.478 52.037 -0.054 0.000 0.786 475 A CB 0.333 19.270 19.000 -0.106 0.000 1.029 475 A HN 0.534 nan 8.150 nan 0.000 0.495 476 S N 0.785 116.419 115.700 -0.110 0.000 2.600 476 S HA 0.208 4.678 4.470 0.000 0.000 0.265 476 S C 1.028 175.434 174.600 -0.323 0.000 1.325 476 S CA 0.090 58.205 58.200 -0.142 0.000 1.002 476 S CB 0.486 63.630 63.200 -0.093 0.000 0.921 476 S HN 1.088 nan 8.310 nan 0.000 0.554 477 L N 1.475 122.477 121.223 -0.369 0.000 2.012 477 L HA -0.052 4.288 4.340 0.000 0.000 0.210 477 L C 2.825 179.517 176.870 -0.298 0.000 1.073 477 L CA 2.536 57.071 54.840 -0.509 0.000 0.748 477 L CB -1.137 40.757 42.059 -0.275 0.000 0.891 477 L HN 1.040 nan 8.230 nan 0.000 0.431 478 T N -1.653 112.795 114.554 -0.177 0.000 2.881 478 T HA -0.162 4.188 4.350 0.000 0.000 0.270 478 T C 1.542 176.172 174.700 -0.116 0.000 1.068 478 T CA 1.619 63.647 62.100 -0.120 0.000 1.131 478 T CB -0.343 68.478 68.868 -0.078 0.000 0.871 478 T HN 0.453 nan 8.240 nan 0.000 0.479 479 D N 1.073 121.392 120.400 -0.135 0.000 2.085 479 D HA 0.074 4.714 4.640 0.000 0.000 0.199 479 D C 2.485 178.714 176.300 -0.117 0.000 0.981 479 D CA 1.433 55.365 54.000 -0.113 0.000 0.834 479 D CB -0.828 39.905 40.800 -0.111 0.000 0.992 479 D HN 0.492 nan 8.370 nan 0.000 0.457 480 A N 0.958 123.678 122.820 -0.167 0.000 1.948 480 A HA -0.183 4.137 4.320 0.000 0.000 0.220 480 A C 2.168 179.695 177.584 -0.095 0.000 1.177 480 A CA 1.213 53.173 52.037 -0.128 0.000 0.636 480 A CB -0.755 18.110 19.000 -0.224 0.000 0.815 480 A HN 0.248 nan 8.150 nan 0.000 0.449 481 L N -0.218 120.930 121.223 -0.124 0.000 2.046 481 L HA -0.145 4.195 4.340 0.000 0.000 0.208 481 L C 2.439 179.278 176.870 -0.051 0.000 1.077 481 L CA 2.000 56.794 54.840 -0.076 0.000 0.747 481 L CB -0.571 41.442 42.059 -0.078 0.000 0.896 481 L HN 0.370 nan 8.230 nan 0.000 0.432 482 R N -0.431 120.035 120.500 -0.057 0.000 2.062 482 R HA -0.099 4.241 4.340 0.000 0.000 0.231 482 R C 2.294 178.569 176.300 -0.041 0.000 1.136 482 R CA 1.936 58.009 56.100 -0.044 0.000 0.948 482 R CB -0.611 29.661 30.300 -0.046 0.000 0.845 482 R HN 0.389 nan 8.270 nan 0.000 0.430 483 I N 0.989 121.533 120.570 -0.044 0.000 2.185 483 I HA -0.345 3.825 4.170 0.000 0.000 0.246 483 I C 2.662 178.753 176.117 -0.044 0.000 1.088 483 I CA 1.538 62.814 61.300 -0.040 0.000 1.347 483 I CB -0.589 37.398 38.000 -0.021 0.000 1.041 483 I HN 0.240 nan 8.210 nan 0.000 0.415 484 A N 0.621 123.420 122.820 -0.036 0.000 1.841 484 A HA -0.134 4.186 4.320 0.000 0.000 0.214 484 A C 2.434 180.001 177.584 -0.028 0.000 1.195 484 A CA 1.791 53.808 52.037 -0.034 0.000 0.611 484 A CB -1.066 17.925 19.000 -0.015 0.000 0.835 484 A HN 0.213 nan 8.150 nan 0.000 0.443 485 V N 0.122 120.023 119.914 -0.021 0.000 2.392 485 V HA -0.277 3.843 4.120 0.000 0.000 0.249 485 V C 2.998 179.079 176.094 -0.021 0.000 1.059 485 V CA 1.946 64.237 62.300 -0.015 0.000 1.051 485 V CB -1.346 30.469 31.823 -0.013 0.000 0.658 485 V HN 0.641 nan 8.190 nan 0.000 0.455 486 A N 0.286 123.089 122.820 -0.028 0.000 1.835 486 A HA -0.136 4.184 4.320 0.000 0.000 0.215 486 A C 2.469 180.032 177.584 -0.035 0.000 1.199 486 A CA 2.140 54.158 52.037 -0.031 0.000 0.615 486 A CB -1.082 17.897 19.000 -0.036 0.000 0.838 486 A HN 0.595 nan 8.150 nan 0.000 0.444 487 A N -0.726 122.064 122.820 -0.049 0.000 2.032 487 A HA -0.085 4.235 4.320 0.000 0.000 0.221 487 A C 2.130 179.690 177.584 -0.040 0.000 1.165 487 A CA 1.560 53.560 52.037 -0.060 0.000 0.645 487 A CB -0.572 18.366 19.000 -0.103 0.000 0.807 487 A HN 0.501 nan 8.150 nan 0.000 0.453 488 L N -1.238 119.968 121.223 -0.028 0.000 2.217 488 L HA -0.123 4.218 4.340 0.000 0.000 0.211 488 L C 2.754 179.618 176.870 -0.010 0.000 1.107 488 L CA 0.716 55.548 54.840 -0.014 0.000 0.783 488 L CB -0.396 41.660 42.059 -0.005 0.000 0.919 488 L HN 0.432 nan 8.230 nan 0.000 0.442 489 R N 0.420 120.912 120.500 -0.013 0.000 2.103 489 R HA -0.116 4.224 4.340 0.000 0.000 0.242 489 R C 1.366 177.661 176.300 -0.009 0.000 1.142 489 R CA 0.872 56.966 56.100 -0.010 0.000 0.960 489 R CB -0.695 29.598 30.300 -0.012 0.000 0.858 489 R HN 0.301 nan 8.270 nan 0.000 0.439 506 A N 0.323 123.150 122.820 0.011 0.000 2.470 506 A HA 0.640 4.960 4.320 0.000 0.000 0.251 506 A C 1.391 178.984 177.584 0.015 0.000 1.245 506 A CA 0.898 52.944 52.037 0.014 0.000 0.932 506 A CB 0.170 19.176 19.000 0.011 0.000 1.037 506 A HN 0.596 nan 8.150 nan 0.000 0.522 507 S N 0.188 115.897 115.700 0.015 0.000 2.583 507 S HA 0.434 4.904 4.470 0.000 0.000 0.239 507 S C -0.033 174.581 174.600 0.024 0.000 0.966 507 S CA -0.074 58.136 58.200 0.017 0.000 0.973 507 S CB -0.312 62.896 63.200 0.013 0.000 0.794 507 S HN 0.441 nan 8.310 nan 0.000 0.463 508 L N 1.478 122.718 121.223 0.027 0.000 2.362 508 L HA 0.534 4.874 4.340 0.000 0.000 0.271 508 L C -0.233 176.666 176.870 0.048 0.000 1.002 508 L CA -0.444 54.417 54.840 0.036 0.000 0.818 508 L CB 2.272 44.349 42.059 0.030 0.000 1.298 508 L HN 0.100 nan 8.230 nan 0.000 0.420 509 E N 2.206 122.444 120.200 0.063 0.000 2.129 509 E HA 0.544 4.894 4.350 0.000 0.000 0.268 509 E C -1.651 175.005 176.600 0.094 0.000 0.900 509 E CA -0.499 55.950 56.400 0.081 0.000 0.755 509 E CB 1.935 31.694 29.700 0.099 0.000 1.117 509 E HN 0.272 nan 8.360 nan 0.000 0.410 510 V N 2.351 122.315 119.914 0.084 0.000 2.823 510 V HA 0.924 5.044 4.120 0.000 0.000 0.312 510 V C -0.503 175.633 176.094 0.070 0.000 1.072 510 V CA -0.531 61.822 62.300 0.088 0.000 0.937 510 V CB 1.663 33.519 31.823 0.056 0.000 1.013 510 V HN 0.829 nan 8.190 nan 0.000 0.430 511 A N 2.695 125.568 122.820 0.088 0.000 2.586 511 A HA 0.898 5.218 4.320 0.000 0.000 0.291 511 A C -1.746 175.877 177.584 0.065 0.000 1.062 511 A CA -0.419 51.589 52.037 -0.050 0.000 0.666 511 A CB 1.885 20.767 19.000 -0.196 0.000 1.281 511 A HN 1.346 nan 8.150 nan 0.000 0.421 512 V N 0.428 120.289 119.914 -0.088 0.000 3.188 512 V HA 0.698 4.818 4.120 0.000 0.000 0.305 512 V C -1.879 174.221 176.094 0.010 0.000 1.232 512 V CA -0.723 61.621 62.300 0.073 0.000 1.043 512 V CB 2.026 33.919 31.823 0.116 0.000 1.068 512 V HN 0.936 nan 8.190 nan 0.000 0.439 513 L N 3.602 124.895 121.223 0.117 0.000 2.262 513 L HA 0.544 4.884 4.340 0.000 0.000 0.288 513 L C -0.294 176.607 176.870 0.050 0.000 1.035 513 L CA 0.001 54.924 54.840 0.137 0.000 0.820 513 L CB 0.791 42.970 42.059 0.200 0.000 1.204 513 L HN 0.605 nan 8.230 nan 0.000 0.424 514 D N 2.640 123.073 120.400 0.055 0.000 2.347 514 D HA 0.319 4.959 4.640 0.000 0.000 0.235 514 D C 0.789 177.109 176.300 0.033 0.000 1.149 514 D CA -0.044 53.981 54.000 0.042 0.000 0.850 514 D CB 1.684 42.517 40.800 0.055 0.000 1.061 514 D HN 0.612 nan 8.370 nan 0.000 0.487 515 A N 3.861 126.672 122.820 -0.014 0.000 2.209 515 A HA -0.095 4.225 4.320 0.000 0.000 0.212 515 A C 1.709 179.254 177.584 -0.064 0.000 1.158 515 A CA 0.614 52.630 52.037 -0.035 0.000 0.742 515 A CB -0.300 18.652 19.000 -0.080 0.000 0.790 515 A HN 0.618 nan 8.150 nan 0.000 0.472 516 N N -0.835 117.841 118.700 -0.039 0.000 2.299 516 N HA 0.039 4.779 4.740 0.000 0.000 0.187 516 N C 0.379 175.940 175.510 0.086 0.000 1.099 516 N CA -0.157 52.846 53.050 -0.079 0.000 0.867 516 N CB 0.188 38.651 38.487 -0.040 0.000 0.974 516 N HN 0.178 nan 8.380 nan 0.000 0.477 517 R N 0.645 121.231 120.500 0.143 0.000 2.539 517 R HA 0.130 4.470 4.340 0.000 0.000 0.275 517 R C -1.706 174.808 176.300 0.358 0.000 1.077 517 R CA -1.405 54.820 56.100 0.208 0.000 1.097 517 R CB 0.459 30.841 30.300 0.137 0.000 1.018 517 R HN 0.114 nan 8.270 nan 0.000 0.483 518 P HA -0.021 nan 4.420 nan 0.000 0.215 518 P C 0.867 178.237 177.300 0.117 0.000 1.157 518 P CA 1.201 64.366 63.100 0.109 0.000 0.859 518 P CB 0.421 32.065 31.700 -0.093 0.000 0.786 519 R N -1.673 118.882 120.500 0.093 0.000 2.580 519 R HA 0.231 4.571 4.340 0.000 0.000 0.169 519 R C 0.361 176.710 176.300 0.083 0.000 1.399 519 R CA -0.178 55.972 56.100 0.083 0.000 1.206 519 R CB 0.481 30.797 30.300 0.027 0.000 1.215 519 R HN -0.155 nan 8.270 nan 0.000 0.486 520 R N 1.521 122.060 120.500 0.066 0.000 2.309 520 R HA 0.162 4.502 4.340 0.000 0.000 0.331 520 R C 0.396 176.772 176.300 0.127 0.000 1.116 520 R CA 0.262 56.410 56.100 0.080 0.000 0.970 520 R CB 1.360 31.704 30.300 0.072 0.000 1.024 520 R HN 0.406 nan 8.270 nan 0.000 0.472 521 A N 4.614 127.521 122.820 0.145 0.000 1.968 521 A HA -0.084 4.236 4.320 0.000 0.000 0.217 521 A C 0.724 178.424 177.584 0.195 0.000 1.169 521 A CA 0.320 52.448 52.037 0.151 0.000 0.638 521 A CB -0.062 19.015 19.000 0.130 0.000 0.812 521 A HN 0.621 nan 8.150 nan 0.000 0.446 522 F N 0.766 120.773 119.950 0.096 0.000 2.572 522 F HA 0.416 4.943 4.527 0.000 0.000 0.370 522 F C 0.698 176.559 175.800 0.100 0.000 1.103 522 F CA 0.402 58.471 58.000 0.114 0.000 1.286 522 F CB 0.333 39.394 39.000 0.102 0.000 1.105 522 F HN 0.198 nan 8.300 nan 0.000 0.583 523 R N 4.879 125.109 120.500 -0.450 0.000 2.668 523 R HA 0.531 4.871 4.340 0.000 0.000 0.272 523 R C -1.517 174.545 176.300 -0.397 0.000 1.019 523 R CA -0.926 55.031 56.100 -0.240 0.000 0.894 523 R CB 1.543 31.792 30.300 -0.085 0.000 1.228 523 R HN 0.753 nan 8.270 nan 0.000 0.460 524 R N 3.545 123.957 120.500 -0.147 0.000 2.534 524 R HA 0.469 4.809 4.340 0.000 0.000 0.301 524 R C -0.630 175.660 176.300 -0.016 0.000 0.961 524 R CA -0.692 55.361 56.100 -0.078 0.000 0.871 524 R CB 1.860 32.189 30.300 0.049 0.000 1.170 524 R HN 0.449 nan 8.270 nan 0.000 0.446 525 I N 2.305 122.871 120.570 -0.007 0.000 2.297 525 I HA 0.101 4.271 4.170 0.000 0.000 0.291 525 I C 1.141 177.271 176.117 0.022 0.000 1.033 525 I CA -0.224 61.081 61.300 0.008 0.000 1.253 525 I CB 1.649 39.652 38.000 0.005 0.000 1.396 525 I HN 0.676 nan 8.210 nan 0.000 0.476 526 T N 4.423 118.991 114.554 0.024 0.000 2.746 526 T HA -0.034 4.316 4.350 0.000 0.000 0.267 526 T C 1.401 176.115 174.700 0.024 0.000 1.039 526 T CA 1.763 63.879 62.100 0.028 0.000 1.142 526 T CB 0.063 68.947 68.868 0.027 0.000 0.866 526 T HN 1.027 nan 8.240 nan 0.000 0.444 527 G N -0.579 108.232 108.800 0.018 0.000 4.455 527 G HA2 -0.123 3.837 3.960 0.000 0.000 0.182 527 G HA3 -0.123 3.837 3.960 0.000 0.000 0.182 527 G C 1.393 176.298 174.900 0.010 0.000 1.631 527 G CA 0.565 45.674 45.100 0.014 0.000 0.878 527 G HN 0.301 nan 8.290 nan 0.000 0.295 528 S N 1.709 117.415 115.700 0.010 0.000 2.359 528 S HA -0.016 4.454 4.470 0.000 0.000 0.223 528 S C 2.692 177.295 174.600 0.005 0.000 1.039 528 S CA 2.556 60.761 58.200 0.007 0.000 1.042 528 S CB -0.587 62.617 63.200 0.008 0.000 0.915 528 S HN 1.236 nan 8.310 nan 0.000 0.439 529 A N 1.431 124.255 122.820 0.006 0.000 1.902 529 A HA 0.038 4.358 4.320 0.000 0.000 0.217 529 A C 2.128 179.711 177.584 -0.001 0.000 1.181 529 A CA 1.150 53.189 52.037 0.003 0.000 0.623 529 A CB -0.754 18.249 19.000 0.005 0.000 0.818 529 A HN 0.454 nan 8.150 nan 0.000 0.443 530 L N -0.804 120.420 121.223 0.002 0.000 2.046 530 L HA -0.235 4.105 4.340 0.000 0.000 0.208 530 L C 2.733 179.601 176.870 -0.004 0.000 1.077 530 L CA 2.240 57.080 54.840 -0.001 0.000 0.747 530 L CB -0.448 41.615 42.059 0.006 0.000 0.896 530 L HN 0.610 nan 8.230 nan 0.000 0.432 531 Q N -0.538 119.261 119.800 -0.001 0.000 2.084 531 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 531 Q C 2.171 178.167 176.000 -0.006 0.000 0.978 531 Q CA 1.920 57.722 55.803 -0.003 0.000 0.844 531 Q CB -0.073 28.665 28.738 0.000 0.000 0.898 531 Q HN 0.650 nan 8.270 nan 0.000 0.426 532 A N 0.702 123.518 122.820 -0.006 0.000 1.902 532 A HA -0.162 4.158 4.320 0.000 0.000 0.217 532 A C 1.948 179.523 177.584 -0.014 0.000 1.181 532 A CA 1.125 53.157 52.037 -0.008 0.000 0.623 532 A CB -0.764 18.232 19.000 -0.006 0.000 0.818 532 A HN 0.496 nan 8.150 nan 0.000 0.443 533 L N -0.089 121.124 121.223 -0.017 0.000 2.083 533 L HA 0.044 4.384 4.340 0.000 0.000 0.209 533 L C 1.189 178.041 176.870 -0.029 0.000 1.083 533 L CA 1.276 56.100 54.840 -0.027 0.000 0.752 533 L CB -1.372 40.668 42.059 -0.032 0.000 0.899 533 L HN 0.363 nan 8.230 nan 0.000 0.433 534 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 54.827 54.840 -0.022 0.000 0.813 534 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 534 L HN 0.000 nan 8.230 nan 0.000 0.502