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_b 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 0.000 176.614 176.600 0.024 0.000 1.382 310 E CA 0.000 56.415 56.400 0.026 0.000 0.976 310 E CB 0.000 29.715 29.700 0.024 0.000 0.812 311 Q N 0.989 120.800 119.800 0.019 0.000 2.182 311 Q HA -0.307 4.033 4.340 0.000 0.000 0.213 311 Q C 1.841 177.852 176.000 0.018 0.000 1.000 311 Q CA 3.076 58.891 55.803 0.020 0.000 0.889 311 Q CB -0.707 28.039 28.738 0.013 0.000 0.932 311 Q HN 0.530 nan 8.270 nan 0.000 0.415 312 A N 0.482 123.305 122.820 0.004 0.000 1.971 312 A HA -0.280 4.040 4.320 0.000 0.000 0.222 312 A C 2.091 179.669 177.584 -0.012 0.000 1.182 312 A CA 2.270 54.298 52.037 -0.013 0.000 0.649 312 A CB -0.688 18.294 19.000 -0.030 0.000 0.818 312 A HN 0.504 nan 8.150 nan 0.000 0.458 313 M N -1.091 118.521 119.600 0.019 0.000 2.279 313 M HA -0.123 4.357 4.480 0.000 0.000 0.264 313 M C 2.059 178.444 176.300 0.142 0.000 1.062 313 M CA 1.239 56.581 55.300 0.070 0.000 1.099 313 M CB -0.120 32.557 32.600 0.128 0.000 1.394 313 M HN 0.294 nan 8.290 nan 0.000 0.426 314 R N -0.610 119.949 120.500 0.097 0.000 2.073 314 R HA -0.066 4.274 4.340 0.000 0.000 0.229 314 R C 2.109 178.453 176.300 0.074 0.000 1.120 314 R CA 1.274 57.432 56.100 0.098 0.000 0.967 314 R CB -0.881 29.457 30.300 0.064 0.000 0.862 314 R HN 0.561 nan 8.270 nan 0.000 0.436 315 E N 1.009 121.230 120.200 0.035 0.000 2.031 315 E HA -0.175 4.175 4.350 0.000 0.000 0.193 315 E C 2.056 178.654 176.600 -0.003 0.000 0.994 315 E CA 1.173 57.578 56.400 0.009 0.000 0.800 315 E CB 0.114 29.808 29.700 -0.009 0.000 0.752 315 E HN 0.236 nan 8.360 nan 0.000 0.447 316 R N 0.035 120.517 120.500 -0.030 0.000 2.083 316 R HA -0.117 4.223 4.340 0.000 0.000 0.237 316 R C 2.669 178.997 176.300 0.045 0.000 1.137 316 R CA 1.390 57.442 56.100 -0.079 0.000 0.951 316 R CB -0.592 29.512 30.300 -0.327 0.000 0.851 316 R HN 0.044 nan 8.270 nan 0.000 0.434 317 S N 0.446 116.285 115.700 0.231 0.000 2.402 317 S HA -0.227 4.243 4.470 0.000 0.000 0.233 317 S C 1.865 176.470 174.600 0.008 0.000 1.030 317 S CA 1.573 59.929 58.200 0.260 0.000 1.003 317 S CB -0.060 63.356 63.200 0.359 0.000 0.813 317 S HN 0.399 nan 8.310 nan 0.000 0.477 318 E N -0.059 120.151 120.200 0.016 0.000 2.021 318 E HA -0.108 4.243 4.350 0.000 0.000 0.189 318 E C 2.147 178.713 176.600 -0.057 0.000 0.980 318 E CA 1.055 57.448 56.400 -0.012 0.000 0.803 318 E CB -0.341 29.364 29.700 0.007 0.000 0.766 318 E HN 0.425 nan 8.360 nan 0.000 0.449 319 L N 1.240 122.430 121.223 -0.055 0.000 1.997 319 L HA -0.261 4.079 4.340 0.000 0.000 0.216 319 L C 2.304 179.113 176.870 -0.102 0.000 1.074 319 L CA 2.584 57.388 54.840 -0.061 0.000 0.763 319 L CB -0.732 41.296 42.059 -0.051 0.000 0.890 319 L HN 0.249 nan 8.230 nan 0.000 0.434 320 A N -0.558 122.146 122.820 -0.194 0.000 1.845 320 A HA -0.273 4.047 4.320 0.000 0.000 0.215 320 A C 2.531 179.934 177.584 -0.301 0.000 1.195 320 A CA 1.945 53.787 52.037 -0.326 0.000 0.616 320 A CB -0.809 17.743 19.000 -0.747 0.000 0.832 320 A HN 0.521 nan 8.150 nan 0.000 0.443 321 R N -0.190 120.101 120.500 -0.348 0.000 2.127 321 R HA -0.161 4.179 4.340 0.000 0.000 0.238 321 R C 2.077 178.361 176.300 -0.026 0.000 1.134 321 R CA 1.849 57.893 56.100 -0.092 0.000 0.975 321 R CB -0.194 30.118 30.300 0.019 0.000 0.865 321 R HN 0.567 nan 8.270 nan 0.000 0.447 322 K N -0.976 119.400 120.400 -0.041 0.000 2.007 322 K HA -0.031 4.289 4.320 0.000 0.000 0.206 322 K C 2.079 178.677 176.600 -0.004 0.000 1.047 322 K CA 1.260 57.539 56.287 -0.013 0.000 0.937 322 K CB -0.325 32.167 32.500 -0.014 0.000 0.718 322 K HN 0.328 nan 8.250 nan 0.000 0.438 323 G N 1.581 110.373 108.800 -0.014 0.000 2.475 323 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 323 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 323 G C 1.475 176.391 174.900 0.026 0.000 1.125 323 G CA 0.836 45.939 45.100 0.006 0.000 0.755 323 G HN 0.163 nan 8.290 nan 0.000 0.565 324 I N 1.083 121.670 120.570 0.028 0.000 2.353 324 I HA -0.058 4.112 4.170 0.000 0.000 0.248 324 I C 3.054 179.196 176.117 0.041 0.000 1.119 324 I CA 0.821 62.151 61.300 0.050 0.000 1.417 324 I CB -0.125 37.920 38.000 0.077 0.000 1.078 324 I HN 0.217 nan 8.210 nan 0.000 0.421 325 A N 0.677 123.517 122.820 0.033 0.000 2.239 325 A HA -0.049 4.272 4.320 0.000 0.000 0.209 325 A C 2.102 179.701 177.584 0.025 0.000 1.171 325 A CA 0.875 52.930 52.037 0.029 0.000 0.768 325 A CB -0.479 18.537 19.000 0.027 0.000 0.790 325 A HN 0.367 nan 8.150 nan 0.000 0.478 326 R N -0.997 119.520 120.500 0.027 0.000 2.365 326 R HA 0.387 4.727 4.340 0.000 0.000 0.223 326 R C 0.748 177.068 176.300 0.034 0.000 0.899 326 R CA 0.483 56.598 56.100 0.026 0.000 1.059 326 R CB 0.332 30.646 30.300 0.023 0.000 1.086 326 R HN 0.396 nan 8.270 nan 0.000 0.522 327 A N 1.195 124.040 122.820 0.041 0.000 2.252 327 A HA 0.396 4.716 4.320 0.000 0.000 0.305 327 A C -0.314 177.293 177.584 0.038 0.000 1.097 327 A CA -0.638 51.430 52.037 0.052 0.000 0.849 327 A CB 0.568 19.611 19.000 0.073 0.000 1.142 327 A HN -0.080 nan 8.150 nan 0.000 0.499 328 K N 0.993 121.419 120.400 0.042 0.000 2.355 328 K HA 0.254 4.574 4.320 0.000 0.000 0.270 328 K C 0.092 176.701 176.600 0.015 0.000 1.003 328 K CA 0.169 56.474 56.287 0.030 0.000 0.957 328 K CB 0.541 33.063 32.500 0.037 0.000 0.939 328 K HN 0.594 nan 8.250 nan 0.000 0.482 329 S N 0.596 116.303 115.700 0.012 0.000 2.617 329 S HA 0.429 4.899 4.470 0.000 0.000 0.269 329 S C -0.047 174.555 174.600 0.004 0.000 1.292 329 S CA -0.843 57.360 58.200 0.005 0.000 1.010 329 S CB 1.087 64.292 63.200 0.008 0.000 0.944 329 S HN 0.312 nan 8.310 nan 0.000 0.536 330 V N 1.875 121.789 119.914 0.001 0.000 2.888 330 V HA 0.596 4.716 4.120 0.000 0.000 0.309 330 V C -0.854 175.260 176.094 0.033 0.000 1.114 330 V CA -0.653 61.655 62.300 0.014 0.000 0.940 330 V CB 2.094 33.906 31.823 -0.018 0.000 1.021 330 V HN 0.644 nan 8.190 nan 0.000 0.426 331 V N 2.225 122.174 119.914 0.059 0.000 2.841 331 V HA 0.930 5.050 4.120 0.000 0.000 0.310 331 V C -0.245 175.886 176.094 0.062 0.000 1.090 331 V CA -0.402 61.930 62.300 0.052 0.000 0.930 331 V CB 2.093 33.926 31.823 0.017 0.000 1.014 331 V HN 1.124 nan 8.190 nan 0.000 0.425 332 A N 5.630 128.462 122.820 0.021 0.000 2.359 332 A HA 0.980 5.300 4.320 0.000 0.000 0.303 332 A C -1.070 176.464 177.584 -0.082 0.000 1.066 332 A CA -0.480 51.483 52.037 -0.124 0.000 0.730 332 A CB 1.394 20.321 19.000 -0.121 0.000 1.211 332 A HN 1.188 nan 8.150 nan 0.000 0.439 333 L N -0.294 120.870 121.223 -0.100 0.000 2.415 333 L HA 1.027 5.368 4.340 0.000 0.000 0.256 333 L C -0.212 176.711 176.870 0.088 0.000 1.010 333 L CA -1.104 53.749 54.840 0.021 0.000 0.826 333 L CB 2.101 44.195 42.059 0.059 0.000 1.405 333 L HN 0.764 nan 8.230 nan 0.000 0.410 334 A N 1.407 124.334 122.820 0.177 0.000 2.290 334 A HA 0.743 5.063 4.320 0.000 0.000 0.310 334 A C -0.948 176.836 177.584 0.333 0.000 1.202 334 A CA -0.376 51.779 52.037 0.196 0.000 0.837 334 A CB 0.291 19.362 19.000 0.118 0.000 1.139 334 A HN 0.846 nan 8.150 nan 0.000 0.509 335 Y N -1.004 119.341 120.300 0.076 0.000 2.662 335 Y HA 0.685 5.235 4.550 0.000 0.000 0.335 335 Y C 1.086 177.002 175.900 0.028 0.000 1.066 335 Y CA -0.618 57.515 58.100 0.054 0.000 1.116 335 Y CB 1.181 39.658 38.460 0.029 0.000 1.308 335 Y HN 0.588 nan 8.280 nan 0.000 0.502 336 A N 0.822 123.661 122.820 0.031 0.000 1.940 336 A HA -0.029 4.291 4.320 0.000 0.000 0.219 336 A C 1.924 179.363 177.584 -0.242 0.000 1.176 336 A CA 1.974 53.968 52.037 -0.072 0.000 0.631 336 A CB -1.643 17.368 19.000 0.017 0.000 0.814 336 A HN 1.156 nan 8.150 nan 0.000 0.446 337 G N -2.255 106.294 108.800 -0.419 0.000 2.985 337 G HA2 0.445 4.405 3.960 0.000 0.000 0.209 337 G HA3 0.445 4.405 3.960 0.000 0.000 0.209 337 G C 0.725 175.122 174.900 -0.839 0.000 1.165 337 G CA 0.809 45.636 45.100 -0.455 0.000 0.776 337 G HN 1.475 nan 8.290 nan 0.000 0.541 338 G N -1.448 106.520 108.800 -1.386 0.000 2.288 338 G HA2 0.213 4.173 3.960 0.000 0.000 0.227 338 G HA3 0.213 4.173 3.960 0.000 0.000 0.227 338 G C -1.514 173.022 174.900 -0.608 0.000 1.339 338 G CA -0.140 44.508 45.100 -0.753 0.000 1.057 338 G HN 0.551 nan 8.290 nan 0.000 0.470 339 V N 0.892 120.759 119.914 -0.079 0.000 2.513 339 V HA 0.719 4.839 4.120 0.000 0.000 0.299 339 V C -0.367 175.810 176.094 0.138 0.000 1.035 339 V CA -0.600 61.722 62.300 0.037 0.000 0.889 339 V CB 1.375 33.120 31.823 -0.130 0.000 0.988 339 V HN 0.960 nan 8.190 nan 0.000 0.440 340 L N 5.295 126.531 121.223 0.022 0.000 2.322 340 L HA 0.704 5.044 4.340 0.000 0.000 0.281 340 L C -1.216 175.485 176.870 -0.282 0.000 1.014 340 L CA 0.024 54.804 54.840 -0.099 0.000 0.815 340 L CB 1.250 43.210 42.059 -0.164 0.000 1.247 340 L HN 0.435 nan 8.230 nan 0.000 0.421 341 F N 4.713 124.695 119.950 0.054 0.000 2.444 341 F HA 0.698 5.225 4.527 0.000 0.000 0.342 341 F C -0.238 175.576 175.800 0.022 0.000 1.121 341 F CA -0.638 57.394 58.000 0.054 0.000 0.997 341 F CB 2.020 41.079 39.000 0.098 0.000 1.130 341 F HN 0.149 nan 8.300 nan 0.000 0.454 342 V N 2.893 122.914 119.914 0.178 0.000 2.569 342 V HA 0.835 4.955 4.120 0.000 0.000 0.301 342 V C -0.728 175.418 176.094 0.087 0.000 1.044 342 V CA -0.835 61.525 62.300 0.101 0.000 0.874 342 V CB 1.532 33.378 31.823 0.038 0.000 1.002 342 V HN 0.897 nan 8.190 nan 0.000 0.424 343 A N 3.662 126.529 122.820 0.078 0.000 2.449 343 A HA 0.822 5.142 4.320 0.000 0.000 0.302 343 A C -0.352 177.258 177.584 0.044 0.000 1.048 343 A CA -0.751 51.319 52.037 0.055 0.000 0.708 343 A CB 1.304 20.336 19.000 0.054 0.000 1.274 343 A HN 0.992 nan 8.150 nan 0.000 0.410 344 E N 1.628 121.847 120.200 0.031 0.000 2.299 344 E HA 0.385 4.735 4.350 0.000 0.000 0.272 344 E C -0.644 175.977 176.600 0.035 0.000 1.043 344 E CA -0.401 56.016 56.400 0.028 0.000 0.895 344 E CB 0.640 30.352 29.700 0.020 0.000 1.011 344 E HN 0.386 nan 8.360 nan 0.000 0.432 345 N N 4.489 123.210 118.700 0.035 0.000 2.599 345 N HA 0.210 4.950 4.740 0.000 0.000 0.283 345 N C -2.464 173.061 175.510 0.025 0.000 1.160 345 N CA -2.017 51.056 53.050 0.039 0.000 0.869 345 N CB 1.805 40.326 38.487 0.057 0.000 1.448 345 N HN 0.201 nan 8.380 nan 0.000 0.535 346 P HA -0.089 nan 4.420 nan 0.000 0.211 346 P C 0.227 177.528 177.300 0.000 0.000 1.179 346 P CA 0.845 63.949 63.100 0.006 0.000 0.910 346 P CB 0.029 31.730 31.700 0.001 0.000 0.785 347 S N -0.249 115.444 115.700 -0.012 0.000 2.561 347 S HA -0.094 4.376 4.470 0.000 0.000 0.294 347 S C 1.293 175.886 174.600 -0.011 0.000 1.294 347 S CA -0.034 58.150 58.200 -0.028 0.000 1.055 347 S CB 0.075 63.234 63.200 -0.069 0.000 0.819 347 S HN 0.176 nan 8.310 nan 0.000 0.503 348 R N 1.664 122.156 120.500 -0.013 0.000 2.362 348 R HA 0.204 4.544 4.340 0.000 0.000 0.227 348 R C 1.169 177.471 176.300 0.004 0.000 0.905 348 R CA 0.605 56.707 56.100 0.003 0.000 1.067 348 R CB -0.101 30.201 30.300 0.003 0.000 1.078 348 R HN 0.588 nan 8.270 nan 0.000 0.516 349 S N 0.109 115.798 115.700 -0.018 0.000 2.593 349 S HA 0.296 4.766 4.470 0.000 0.000 0.235 349 S C 0.498 175.075 174.600 -0.038 0.000 1.059 349 S CA -0.588 57.600 58.200 -0.019 0.000 0.953 349 S CB 0.249 63.430 63.200 -0.032 0.000 0.897 349 S HN 0.082 nan 8.310 nan 0.000 0.507 350 L N 2.565 123.727 121.223 -0.102 0.000 2.282 350 L HA 0.527 4.867 4.340 0.000 0.000 0.288 350 L C -0.470 176.409 176.870 0.015 0.000 1.033 350 L CA -0.368 54.343 54.840 -0.215 0.000 0.807 350 L CB 1.384 43.091 42.059 -0.587 0.000 1.209 350 L HN 0.181 nan 8.230 nan 0.000 0.423 351 Q N 2.821 122.770 119.800 0.248 0.000 2.337 351 Q HA 0.348 4.688 4.340 0.000 0.000 0.266 351 Q C -0.332 175.981 176.000 0.521 0.000 1.023 351 Q CA -0.703 55.290 55.803 0.318 0.000 0.829 351 Q CB 2.856 31.741 28.738 0.244 0.000 1.306 351 Q HN 0.497 nan 8.270 nan 0.000 0.449 352 K N 1.082 121.697 120.400 0.359 0.000 2.353 352 K HA 0.302 4.622 4.320 0.000 0.000 0.195 352 K C 0.193 176.872 176.600 0.131 0.000 1.031 352 K CA 0.450 56.881 56.287 0.240 0.000 1.079 352 K CB 0.716 33.243 32.500 0.047 0.000 0.857 352 K HN 0.474 nan 8.250 nan 0.000 0.535 353 I N -0.128 120.547 120.570 0.175 0.000 2.608 353 I HA 0.267 4.437 4.170 0.000 0.000 0.295 353 I C -0.409 175.805 176.117 0.161 0.000 1.049 353 I CA -0.773 60.585 61.300 0.097 0.000 1.063 353 I CB 2.152 40.197 38.000 0.076 0.000 1.248 353 I HN -0.148 nan 8.210 nan 0.000 0.424 354 S N 3.224 118.943 115.700 0.031 0.000 2.636 354 S HA 0.280 4.750 4.470 0.000 0.000 0.268 354 S C -1.743 172.405 174.600 -0.755 0.000 1.159 354 S CA -0.700 57.309 58.200 -0.318 0.000 0.815 354 S CB 1.916 65.027 63.200 -0.149 0.000 1.130 354 S HN 0.701 nan 8.310 nan 0.000 0.471 355 E N 1.615 121.222 120.200 -0.988 0.000 2.156 355 E HA 0.436 4.786 4.350 0.000 0.000 0.279 355 E C 0.057 176.511 176.600 -0.243 0.000 0.965 355 E CA -0.471 55.498 56.400 -0.718 0.000 0.789 355 E CB 0.891 30.165 29.700 -0.710 0.000 1.098 355 E HN 0.648 nan 8.360 nan 0.000 0.397 356 L N 3.951 125.152 121.223 -0.037 0.000 2.286 356 L HA 0.203 4.543 4.340 0.000 0.000 0.203 356 L C 0.222 177.227 176.870 0.226 0.000 1.068 356 L CA 0.366 55.251 54.840 0.075 0.000 0.811 356 L CB 0.270 42.427 42.059 0.162 0.000 0.989 356 L HN 0.589 nan 8.230 nan 0.000 0.467 357 Y N -1.044 119.276 120.300 0.033 0.000 2.896 357 Y HA 0.141 4.691 4.550 0.000 0.000 0.317 357 Y C 0.535 176.476 175.900 0.068 0.000 1.444 357 Y CA -1.240 56.891 58.100 0.051 0.000 1.084 357 Y CB 0.615 39.118 38.460 0.071 0.000 1.382 357 Y HN -0.130 nan 8.280 nan 0.000 0.471 358 D N 0.073 120.365 120.400 -0.180 0.000 2.104 358 D HA -0.115 4.525 4.640 0.000 0.000 0.194 358 D C 1.169 177.503 176.300 0.056 0.000 0.994 358 D CA 1.533 55.487 54.000 -0.075 0.000 0.830 358 D CB 0.212 40.946 40.800 -0.110 0.000 0.959 358 D HN 0.300 nan 8.370 nan 0.000 0.452 359 R N 0.222 120.771 120.500 0.082 0.000 2.397 359 R HA 0.202 4.542 4.340 0.000 0.000 0.241 359 R C 0.330 176.717 176.300 0.146 0.000 0.914 359 R CA -0.143 55.985 56.100 0.047 0.000 1.071 359 R CB 0.449 30.645 30.300 -0.174 0.000 1.116 359 R HN 0.107 nan 8.270 nan 0.000 0.524 360 V N -0.078 119.964 119.914 0.214 0.000 2.495 360 V HA 0.849 4.969 4.120 0.000 0.000 0.298 360 V C -0.244 176.022 176.094 0.287 0.000 1.031 360 V CA -0.682 61.772 62.300 0.257 0.000 0.871 360 V CB 1.669 33.635 31.823 0.240 0.000 0.988 360 V HN 0.243 nan 8.190 nan 0.000 0.432 361 G N 4.727 113.753 108.800 0.377 0.000 2.461 361 G HA2 0.711 4.671 3.960 0.000 0.000 0.329 361 G HA3 0.711 4.671 3.960 0.000 0.000 0.329 361 G C -1.504 173.561 174.900 0.275 0.000 1.170 361 G CA -0.613 44.697 45.100 0.350 0.000 0.935 361 G HN 1.142 nan 8.290 nan 0.000 0.492 362 F N 0.571 120.415 119.950 -0.178 0.000 2.574 362 F HA 0.737 5.264 4.527 0.000 0.000 0.313 362 F C -0.553 175.062 175.800 -0.307 0.000 1.130 362 F CA -1.073 56.849 58.000 -0.131 0.000 0.936 362 F CB 1.787 40.758 39.000 -0.049 0.000 1.219 362 F HN 0.788 nan 8.300 nan 0.000 0.445 363 A N 4.104 126.440 122.820 -0.806 0.000 2.449 363 A HA 1.004 5.324 4.320 0.000 0.000 0.302 363 A C -1.709 175.350 177.584 -0.875 0.000 1.048 363 A CA -0.153 51.490 52.037 -0.657 0.000 0.708 363 A CB 1.375 20.230 19.000 -0.242 0.000 1.274 363 A HN 1.775 nan 8.150 nan 0.000 0.410 364 A N 0.346 122.698 122.820 -0.780 0.000 2.556 364 A HA 1.002 5.322 4.320 0.000 0.000 0.294 364 A C -0.411 176.716 177.584 -0.761 0.000 1.091 364 A CA -0.059 51.491 52.037 -0.811 0.000 0.704 364 A CB 1.509 19.956 19.000 -0.921 0.000 1.300 364 A HN 2.550 nan 8.150 nan 0.000 0.406 365 A N -0.328 122.174 122.820 -0.530 0.000 2.435 365 A HA 1.010 5.330 4.320 0.000 0.000 0.304 365 A C 0.294 177.802 177.584 -0.127 0.000 1.064 365 A CA 0.224 52.072 52.037 -0.314 0.000 0.727 365 A CB 1.262 20.179 19.000 -0.140 0.000 1.284 365 A HN 2.866 nan 8.150 nan 0.000 0.415 366 G N 0.518 109.355 108.800 0.061 0.000 2.255 366 G HA2 0.106 4.067 3.960 0.000 0.000 0.216 366 G HA3 0.106 4.067 3.960 0.000 0.000 0.216 366 G C -0.605 174.505 174.900 0.351 0.000 1.307 366 G CA -0.327 44.889 45.100 0.192 0.000 1.162 366 G HN 0.827 nan 8.290 nan 0.000 0.494 367 K N 0.496 121.057 120.400 0.268 0.000 2.349 367 K HA 0.422 4.742 4.320 0.000 0.000 0.289 367 K C 1.146 177.795 176.600 0.083 0.000 1.064 367 K CA -0.380 56.005 56.287 0.163 0.000 0.947 367 K CB 0.314 32.828 32.500 0.022 0.000 1.007 367 K HN 0.397 nan 8.250 nan 0.000 0.478 368 F N 5.599 125.458 119.950 -0.153 0.000 2.025 368 F HA -0.352 4.175 4.527 0.000 0.000 0.297 368 F C 2.100 177.490 175.800 -0.683 0.000 1.132 368 F CA 2.443 60.038 58.000 -0.675 0.000 1.191 368 F CB -0.306 38.492 39.000 -0.336 0.000 0.963 368 F HN 0.775 nan 8.300 nan 0.000 0.481 369 N N 0.514 119.028 118.700 -0.310 0.000 2.182 369 N HA -0.278 4.462 4.740 0.000 0.000 0.192 369 N C 1.448 176.684 175.510 -0.458 0.000 1.007 369 N CA 2.261 55.101 53.050 -0.350 0.000 0.873 369 N CB -0.963 37.445 38.487 -0.132 0.000 0.998 369 N HN 0.591 nan 8.380 nan 0.000 0.436 370 E N 0.068 119.983 120.200 -0.475 0.000 2.042 370 E HA -0.057 4.293 4.350 0.000 0.000 0.189 370 E C 1.914 178.377 176.600 -0.229 0.000 0.974 370 E CA 1.098 57.179 56.400 -0.532 0.000 0.806 370 E CB -0.336 28.865 29.700 -0.833 0.000 0.769 370 E HN 0.564 nan 8.360 nan 0.000 0.451 371 F N 1.467 121.334 119.950 -0.138 0.000 2.325 371 F HA 0.013 4.540 4.527 0.000 0.000 0.299 371 F C 1.580 177.339 175.800 -0.068 0.000 1.090 371 F CA 1.082 59.081 58.000 -0.002 0.000 1.392 371 F CB -0.520 38.508 39.000 0.046 0.000 1.053 371 F HN -0.102 nan 8.300 nan 0.000 0.521 372 D N 0.817 120.733 120.400 -0.807 0.000 2.077 372 D HA -0.230 4.411 4.640 0.000 0.000 0.196 372 D C 2.063 178.190 176.300 -0.288 0.000 0.986 372 D CA 1.766 55.377 54.000 -0.648 0.000 0.829 372 D CB -0.377 39.681 40.800 -1.237 0.000 0.983 372 D HN 0.246 nan 8.370 nan 0.000 0.453 373 N N -0.412 118.136 118.700 -0.253 0.000 2.089 373 N HA -0.215 4.525 4.740 0.000 0.000 0.198 373 N C 1.809 177.343 175.510 0.041 0.000 1.017 373 N CA 1.626 54.636 53.050 -0.066 0.000 0.880 373 N CB -0.356 38.135 38.487 0.006 0.000 1.042 373 N HN 0.277 nan 8.380 nan 0.000 0.446 374 L N -0.286 121.020 121.223 0.137 0.000 2.093 374 L HA -0.097 4.243 4.340 0.000 0.000 0.208 374 L C 2.664 179.646 176.870 0.186 0.000 1.085 374 L CA 0.985 55.977 54.840 0.255 0.000 0.755 374 L CB -0.494 41.764 42.059 0.331 0.000 0.904 374 L HN 0.293 nan 8.230 nan 0.000 0.435 375 R N 0.546 120.994 120.500 -0.086 0.000 2.103 375 R HA -0.191 4.149 4.340 0.000 0.000 0.242 375 R C 2.473 178.640 176.300 -0.221 0.000 1.142 375 R CA 1.608 57.403 56.100 -0.509 0.000 0.960 375 R CB -0.066 29.820 30.300 -0.691 0.000 0.858 375 R HN 0.318 nan 8.270 nan 0.000 0.439 376 R N -0.847 119.581 120.500 -0.120 0.000 2.066 376 R HA -0.050 4.290 4.340 0.000 0.000 0.232 376 R C 2.433 178.719 176.300 -0.024 0.000 1.131 376 R CA 1.248 57.305 56.100 -0.072 0.000 0.955 376 R CB -0.581 29.685 30.300 -0.057 0.000 0.851 376 R HN 0.383 nan 8.270 nan 0.000 0.432 377 G N 0.471 109.277 108.800 0.010 0.000 2.442 377 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 377 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 377 G C 1.482 176.383 174.900 0.001 0.000 1.141 377 G CA 1.007 46.120 45.100 0.022 0.000 0.763 377 G HN 0.465 nan 8.290 nan 0.000 0.554 378 G N 1.022 109.814 108.800 -0.013 0.000 2.404 378 G HA2 -0.143 3.817 3.960 0.000 0.000 0.215 378 G HA3 -0.143 3.817 3.960 0.000 0.000 0.215 378 G C 1.776 176.688 174.900 0.021 0.000 1.174 378 G CA 0.788 45.834 45.100 -0.091 0.000 0.780 378 G HN 0.432 nan 8.290 nan 0.000 0.537 379 I N 0.111 120.682 120.570 0.002 0.000 2.151 379 I HA -0.251 3.919 4.170 0.000 0.000 0.243 379 I C 3.061 179.204 176.117 0.043 0.000 1.080 379 I CA 1.194 62.509 61.300 0.025 0.000 1.339 379 I CB -0.251 37.738 38.000 -0.019 0.000 1.039 379 I HN 0.141 nan 8.210 nan 0.000 0.409 380 Q N 0.181 120.000 119.800 0.032 0.000 2.045 380 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 380 Q C 2.212 178.240 176.000 0.047 0.000 0.991 380 Q CA 2.230 58.053 55.803 0.033 0.000 0.851 380 Q CB -0.589 28.169 28.738 0.034 0.000 0.911 380 Q HN 0.518 nan 8.270 nan 0.000 0.418 381 F N 0.649 120.550 119.950 -0.083 0.000 2.075 381 F HA -0.173 4.354 4.527 0.000 0.000 0.297 381 F C 2.173 177.906 175.800 -0.113 0.000 1.113 381 F CA 1.548 59.489 58.000 -0.100 0.000 1.218 381 F CB -0.505 38.402 39.000 -0.155 0.000 0.984 381 F HN 0.069 nan 8.300 nan 0.000 0.472 382 A N 0.359 123.168 122.820 -0.019 0.000 1.859 382 A HA -0.281 4.039 4.320 0.000 0.000 0.217 382 A C 2.105 179.501 177.584 -0.313 0.000 1.198 382 A CA 2.271 54.147 52.037 -0.269 0.000 0.629 382 A CB -1.361 17.542 19.000 -0.161 0.000 0.830 382 A HN 0.498 nan 8.150 nan 0.000 0.446 383 D N -1.030 119.353 120.400 -0.029 0.000 2.123 383 D HA -0.105 4.535 4.640 0.000 0.000 0.196 383 D C 2.079 178.395 176.300 0.027 0.000 0.992 383 D CA 1.819 55.892 54.000 0.121 0.000 0.833 383 D CB -0.502 40.365 40.800 0.111 0.000 0.954 383 D HN 0.436 nan 8.370 nan 0.000 0.455 384 T N 1.111 115.618 114.554 -0.078 0.000 2.652 384 T HA -0.136 4.214 4.350 0.000 0.000 0.267 384 T C 1.950 176.599 174.700 -0.085 0.000 1.039 384 T CA 0.880 62.933 62.100 -0.079 0.000 1.153 384 T CB 0.085 68.870 68.868 -0.138 0.000 0.863 384 T HN 0.082 nan 8.240 nan 0.000 0.428 385 R N 0.706 121.040 120.500 -0.277 0.000 2.083 385 R HA -0.041 4.299 4.340 0.000 0.000 0.237 385 R C 2.819 179.135 176.300 0.027 0.000 1.137 385 R CA 1.596 57.598 56.100 -0.163 0.000 0.951 385 R CB -1.409 28.623 30.300 -0.446 0.000 0.851 385 R HN 0.506 nan 8.270 nan 0.000 0.434 386 G N -0.148 108.630 108.800 -0.036 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 1.378 176.384 174.900 0.176 0.000 1.125 386 G CA 0.726 45.908 45.100 0.137 0.000 0.755 386 G HN 0.361 nan 8.290 nan 0.000 0.565 387 Y N 1.461 121.775 120.300 0.024 0.000 2.286 387 Y HA 0.293 4.843 4.550 0.000 0.000 0.293 387 Y C 2.735 178.594 175.900 -0.068 0.000 1.124 387 Y CA 0.874 58.969 58.100 -0.008 0.000 1.178 387 Y CB -0.071 38.375 38.460 -0.023 0.000 1.010 387 Y HN 0.213 nan 8.280 nan 0.000 0.536 388 A N -1.989 120.779 122.820 -0.088 0.000 2.178 388 A HA 0.144 4.464 4.320 0.000 0.000 0.211 388 A C 0.473 177.638 177.584 -0.697 0.000 1.157 388 A CA 0.578 52.395 52.037 -0.367 0.000 0.780 388 A CB -0.354 18.452 19.000 -0.323 0.000 0.828 388 A HN 0.514 nan 8.150 nan 0.000 0.476 389 Y N -0.188 120.051 120.300 -0.101 0.000 2.420 389 Y HA 0.373 4.923 4.550 0.000 0.000 0.099 389 Y C -0.255 175.605 175.900 -0.068 0.000 1.023 389 Y CA -0.282 57.769 58.100 -0.082 0.000 1.758 389 Y CB 0.026 38.444 38.460 -0.069 0.000 1.102 389 Y HN 0.280 nan 8.280 nan 0.000 0.246 390 D N -1.215 119.292 120.400 0.179 0.000 2.450 390 D HA 0.383 5.023 4.640 0.000 0.000 0.238 390 D C 0.113 176.494 176.300 0.135 0.000 1.020 390 D CA -0.810 53.249 54.000 0.098 0.000 1.010 390 D CB 1.186 42.028 40.800 0.069 0.000 1.342 390 D HN 0.088 nan 8.370 nan 0.000 0.530 391 R N -0.637 119.955 120.500 0.154 0.000 2.189 391 R HA 0.059 4.399 4.340 0.000 0.000 0.223 391 R C 1.246 177.723 176.300 0.295 0.000 1.092 391 R CA 0.649 56.919 56.100 0.282 0.000 0.989 391 R CB 0.011 30.456 30.300 0.242 0.000 0.876 391 R HN 0.346 nan 8.270 nan 0.000 0.457 392 R N 0.046 120.640 120.500 0.157 0.000 2.320 392 R HA -0.032 4.308 4.340 0.000 0.000 0.211 392 R C 0.910 177.266 176.300 0.093 0.000 0.931 392 R CA 0.429 56.601 56.100 0.120 0.000 1.071 392 R CB 0.099 30.361 30.300 -0.063 0.000 1.025 392 R HN 0.184 nan 8.270 nan 0.000 0.495 393 D N 0.085 120.522 120.400 0.062 0.000 2.277 393 D HA -0.064 4.576 4.640 0.000 0.000 0.208 393 D C 0.015 176.294 176.300 -0.034 0.000 0.962 393 D CA 0.418 54.407 54.000 -0.017 0.000 0.865 393 D CB 0.443 41.201 40.800 -0.070 0.000 0.939 393 D HN -0.163 nan 8.370 nan 0.000 0.510 394 V N 1.558 121.458 119.914 -0.025 0.000 2.455 394 V HA 0.325 4.445 4.120 0.000 0.000 0.273 394 V C 0.520 176.645 176.094 0.052 0.000 1.045 394 V CA 0.214 62.453 62.300 -0.103 0.000 0.976 394 V CB 0.645 32.165 31.823 -0.504 0.000 0.993 394 V HN 0.345 nan 8.190 nan 0.000 0.475 395 T N 1.275 115.849 114.554 0.033 0.000 2.906 395 T HA 0.572 4.922 4.350 0.000 0.000 0.295 395 T C 1.165 175.884 174.700 0.033 0.000 1.075 395 T CA -0.030 62.110 62.100 0.067 0.000 1.005 395 T CB 1.849 70.749 68.868 0.053 0.000 1.136 395 T HN 0.587 nan 8.240 nan 0.000 0.498 396 G N 0.920 109.760 108.800 0.067 0.000 2.446 396 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 396 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 396 G C 1.523 176.251 174.900 -0.286 0.000 1.168 396 G CA 0.563 45.675 45.100 0.021 0.000 0.771 396 G HN 0.754 nan 8.290 nan 0.000 0.551 397 R N 0.503 120.832 120.500 -0.285 0.000 2.133 397 R HA -0.198 4.142 4.340 0.000 0.000 0.245 397 R C 2.573 178.686 176.300 -0.311 0.000 1.137 397 R CA 2.448 58.297 56.100 -0.418 0.000 0.947 397 R CB -0.871 29.376 30.300 -0.087 0.000 0.865 397 R HN 0.608 nan 8.270 nan 0.000 0.437 398 Q N 0.026 119.731 119.800 -0.159 0.000 2.020 398 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 398 Q C 2.477 178.376 176.000 -0.168 0.000 0.982 398 Q CA 1.676 57.411 55.803 -0.113 0.000 0.838 398 Q CB -0.151 28.574 28.738 -0.022 0.000 0.899 398 Q HN 0.395 nan 8.270 nan 0.000 0.423 399 L N 0.280 121.418 121.223 -0.140 0.000 2.042 399 L HA -0.234 4.106 4.340 0.000 0.000 0.210 399 L C 2.567 179.309 176.870 -0.214 0.000 1.076 399 L CA 1.162 55.874 54.840 -0.213 0.000 0.749 399 L CB -0.581 41.447 42.059 -0.053 0.000 0.893 399 L HN 0.351 nan 8.230 nan 0.000 0.432 400 A N -0.035 122.691 122.820 -0.156 0.000 1.877 400 A HA -0.271 4.049 4.320 0.000 0.000 0.216 400 A C 2.096 179.619 177.584 -0.102 0.000 1.186 400 A CA 2.011 53.998 52.037 -0.082 0.000 0.620 400 A CB -0.757 18.047 19.000 -0.326 0.000 0.822 400 A HN 0.467 nan 8.150 nan 0.000 0.443 401 N N 0.390 118.977 118.700 -0.188 0.000 2.060 401 N HA -0.163 4.577 4.740 0.000 0.000 0.195 401 N C 1.624 177.021 175.510 -0.188 0.000 1.028 401 N CA 2.002 54.958 53.050 -0.157 0.000 0.861 401 N CB -0.510 37.883 38.487 -0.157 0.000 1.029 401 N HN 0.215 nan 8.380 nan 0.000 0.428 402 V N 0.130 119.853 119.914 -0.319 0.000 2.307 402 V HA -0.214 3.906 4.120 0.000 0.000 0.245 402 V C 1.876 177.783 176.094 -0.312 0.000 1.045 402 V CA 1.463 63.487 62.300 -0.459 0.000 1.024 402 V CB -0.859 30.413 31.823 -0.919 0.000 0.651 402 V HN 0.244 nan 8.190 nan 0.000 0.449 403 Y N 0.845 121.035 120.300 -0.184 0.000 2.207 403 Y HA -0.203 4.348 4.550 0.000 0.000 0.287 403 Y C 2.524 178.373 175.900 -0.086 0.000 1.156 403 Y CA 1.033 59.075 58.100 -0.096 0.000 1.182 403 Y CB -1.198 37.247 38.460 -0.025 0.000 0.979 403 Y HN 0.193 nan 8.280 nan 0.000 0.521 404 A N -0.020 122.834 122.820 0.057 0.000 1.865 404 A HA -0.276 4.044 4.320 0.000 0.000 0.217 404 A C 2.145 179.712 177.584 -0.028 0.000 1.191 404 A CA 2.012 54.046 52.037 -0.004 0.000 0.623 404 A CB -0.815 18.166 19.000 -0.033 0.000 0.826 404 A HN 0.543 nan 8.150 nan 0.000 0.444 405 Q N -1.043 118.723 119.800 -0.056 0.000 2.226 405 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 405 Q C 2.078 178.049 176.000 -0.048 0.000 0.975 405 Q CA 1.689 57.458 55.803 -0.057 0.000 0.866 405 Q CB -0.307 28.383 28.738 -0.081 0.000 0.915 405 Q HN 0.714 nan 8.270 nan 0.000 0.440 406 T N 1.203 115.728 114.554 -0.049 0.000 2.770 406 T HA -0.030 4.320 4.350 0.000 0.000 0.258 406 T C 1.912 176.584 174.700 -0.047 0.000 1.039 406 T CA 0.593 62.664 62.100 -0.049 0.000 1.143 406 T CB -0.161 68.687 68.868 -0.033 0.000 0.866 406 T HN 0.154 nan 8.240 nan 0.000 0.428 407 L N 0.867 122.084 121.223 -0.010 0.000 2.042 407 L HA -0.056 4.284 4.340 0.000 0.000 0.210 407 L C 2.978 179.876 176.870 0.045 0.000 1.076 407 L CA 1.391 56.232 54.840 0.001 0.000 0.749 407 L CB -1.016 41.065 42.059 0.036 0.000 0.893 407 L HN 0.383 nan 8.230 nan 0.000 0.432 408 G N -0.939 107.872 108.800 0.020 0.000 2.446 408 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 408 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 408 G C 1.572 176.526 174.900 0.090 0.000 1.168 408 G CA 1.349 46.477 45.100 0.046 0.000 0.771 408 G HN 0.269 nan 8.290 nan 0.000 0.551 409 T N 1.281 115.855 114.554 0.033 0.000 2.674 409 T HA -0.060 4.290 4.350 0.000 0.000 0.265 409 T C 2.400 177.115 174.700 0.025 0.000 1.039 409 T CA 1.065 63.177 62.100 0.021 0.000 1.150 409 T CB -0.202 68.657 68.868 -0.015 0.000 0.864 409 T HN 0.244 nan 8.240 nan 0.000 0.427 410 I N 0.303 120.866 120.570 -0.012 0.000 2.151 410 I HA -0.200 3.970 4.170 0.000 0.000 0.243 410 I C 2.133 178.287 176.117 0.062 0.000 1.080 410 I CA 1.583 62.861 61.300 -0.038 0.000 1.339 410 I CB -0.430 37.446 38.000 -0.207 0.000 1.039 410 I HN 0.176 nan 8.210 nan 0.000 0.409 411 F N 1.211 121.165 119.950 0.006 0.000 2.216 411 F HA -0.236 4.291 4.527 0.000 0.000 0.300 411 F C 2.437 178.263 175.800 0.043 0.000 1.085 411 F CA 1.819 59.855 58.000 0.061 0.000 1.326 411 F CB -0.237 38.825 39.000 0.103 0.000 1.027 411 F HN -0.058 nan 8.300 nan 0.000 0.497 412 T N -0.690 113.934 114.554 0.116 0.000 2.866 412 T HA -0.044 4.306 4.350 0.000 0.000 0.250 412 T C 1.588 176.273 174.700 -0.026 0.000 1.033 412 T CA 1.394 63.519 62.100 0.041 0.000 1.145 412 T CB -0.026 68.897 68.868 0.091 0.000 0.866 412 T HN 0.281 nan 8.240 nan 0.000 0.434 413 E N 0.067 120.262 120.200 -0.009 0.000 2.473 413 E HA 0.183 4.533 4.350 0.000 0.000 0.204 413 E C 0.777 177.366 176.600 -0.019 0.000 0.994 413 E CA -0.034 56.357 56.400 -0.015 0.000 0.945 413 E CB 0.610 30.307 29.700 -0.004 0.000 0.990 413 E HN 0.452 nan 8.360 nan 0.000 0.493 414 Q N -0.256 119.532 119.800 -0.021 0.000 2.185 414 Q HA 0.388 4.728 4.340 0.000 0.000 0.225 414 Q C 0.915 176.904 176.000 -0.018 0.000 0.983 414 Q CA -0.108 55.691 55.803 -0.006 0.000 0.950 414 Q CB 1.252 30.002 28.738 0.019 0.000 1.176 414 Q HN 0.084 nan 8.270 nan 0.000 0.510 415 A N 0.876 123.696 122.820 -0.000 0.000 1.929 415 A HA -0.055 4.266 4.320 0.000 0.000 0.216 415 A C 0.676 178.248 177.584 -0.020 0.000 1.176 415 A CA 1.286 53.316 52.037 -0.012 0.000 0.628 415 A CB 0.199 19.199 19.000 -0.000 0.000 0.816 415 A HN 0.474 nan 8.150 nan 0.000 0.444 416 K N 0.319 120.727 120.400 0.014 0.000 2.443 416 K HA 0.393 4.713 4.320 0.000 0.000 0.252 416 K C -3.125 173.525 176.600 0.084 0.000 0.933 416 K CA -2.455 53.843 56.287 0.019 0.000 0.792 416 K CB 2.061 34.580 32.500 0.030 0.000 1.185 416 K HN 0.006 nan 8.250 nan 0.000 0.425 417 P HA -0.018 nan 4.420 nan 0.000 0.269 417 P C -0.856 176.642 177.300 0.331 0.000 1.209 417 P CA -0.137 63.078 63.100 0.193 0.000 0.776 417 P CB 0.326 32.130 31.700 0.174 0.000 0.876 418 Y N 0.978 121.373 120.300 0.158 0.000 2.465 418 Y HA 0.022 4.572 4.550 0.000 0.000 0.331 418 Y C 1.358 177.341 175.900 0.139 0.000 1.102 418 Y CA -0.102 58.077 58.100 0.132 0.000 1.358 418 Y CB -0.045 38.501 38.460 0.143 0.000 1.213 418 Y HN 0.388 nan 8.280 nan 0.000 0.525 419 E N 3.483 123.775 120.200 0.153 0.000 2.110 419 E HA 0.334 4.684 4.350 0.000 0.000 0.300 419 E C -0.591 176.101 176.600 0.154 0.000 1.278 419 E CA -0.321 56.142 56.400 0.105 0.000 1.365 419 E CB -0.086 29.636 29.700 0.038 0.000 1.283 419 E HN 0.377 nan 8.360 nan 0.000 0.490 420 V N -1.478 118.571 119.914 0.225 0.000 3.181 420 V HA 0.634 4.754 4.120 0.000 0.000 0.308 420 V C -0.971 175.211 176.094 0.147 0.000 1.214 420 V CA -1.126 61.290 62.300 0.193 0.000 1.053 420 V CB 2.477 34.452 31.823 0.253 0.000 1.069 420 V HN 0.284 nan 8.190 nan 0.000 0.441 421 E N 1.201 121.416 120.200 0.025 0.000 2.317 421 E HA 0.620 4.970 4.350 0.000 0.000 0.270 421 E C -2.015 174.485 176.600 -0.167 0.000 0.899 421 E CA -0.548 55.829 56.400 -0.038 0.000 0.814 421 E CB 1.699 31.389 29.700 -0.018 0.000 1.296 421 E HN 0.744 nan 8.360 nan 0.000 0.404 422 L N 2.837 123.944 121.223 -0.195 0.000 2.360 422 L HA 0.560 4.900 4.340 0.000 0.000 0.271 422 L C -0.574 176.139 176.870 -0.262 0.000 1.057 422 L CA -0.797 53.829 54.840 -0.357 0.000 0.803 422 L CB 1.604 43.422 42.059 -0.402 0.000 1.207 422 L HN 0.711 nan 8.230 nan 0.000 0.445 423 C N 2.945 122.046 119.300 -0.331 0.000 2.431 423 C HA 0.797 5.257 4.460 0.000 0.000 0.321 423 C C -0.702 174.283 174.990 -0.008 0.000 1.202 423 C CA -0.542 58.420 59.018 -0.093 0.000 1.398 423 C CB 0.737 28.481 27.740 0.006 0.000 2.047 423 C HN 0.504 nan 8.230 nan 0.000 0.465 424 V N 5.906 125.919 119.914 0.164 0.000 2.384 424 V HA 0.777 4.897 4.120 0.000 0.000 0.287 424 V C 0.511 176.827 176.094 0.369 0.000 1.020 424 V CA -0.044 62.424 62.300 0.279 0.000 0.850 424 V CB 1.339 33.327 31.823 0.275 0.000 0.987 424 V HN 1.132 nan 8.190 nan 0.000 0.436 425 A N 4.321 127.386 122.820 0.408 0.000 2.342 425 A HA 0.827 5.147 4.320 0.000 0.000 0.323 425 A C -0.513 177.263 177.584 0.320 0.000 1.125 425 A CA -0.581 51.673 52.037 0.361 0.000 0.785 425 A CB 1.342 20.574 19.000 0.388 0.000 1.221 425 A HN 0.826 nan 8.150 nan 0.000 0.463 426 E N 1.559 121.907 120.200 0.246 0.000 2.244 426 E HA 0.705 5.055 4.350 0.000 0.000 0.266 426 E C -1.690 174.978 176.600 0.113 0.000 0.914 426 E CA -0.558 55.955 56.400 0.189 0.000 0.794 426 E CB 2.089 31.905 29.700 0.193 0.000 1.210 426 E HN 0.473 nan 8.360 nan 0.000 0.414 427 V N 1.558 121.515 119.914 0.071 0.000 3.102 427 V HA 0.704 4.824 4.120 0.000 0.000 0.312 427 V C -0.646 175.438 176.094 -0.016 0.000 1.135 427 V CA -0.391 61.922 62.300 0.021 0.000 1.022 427 V CB 1.974 33.811 31.823 0.024 0.000 1.056 427 V HN 0.931 nan 8.190 nan 0.000 0.436 428 A N 1.552 124.363 122.820 -0.014 0.000 2.386 428 A HA 0.492 4.812 4.320 0.000 0.000 0.248 428 A C -0.229 177.358 177.584 0.004 0.000 1.082 428 A CA 0.099 52.144 52.037 0.014 0.000 0.789 428 A CB -0.222 18.789 19.000 0.019 0.000 1.025 428 A HN 0.964 nan 8.150 nan 0.000 0.490 429 H N -0.386 118.726 119.070 0.070 0.000 2.757 429 H HA 0.154 4.710 4.556 0.000 0.000 0.370 429 H C 0.879 176.271 175.328 0.107 0.000 1.172 429 H CA 1.233 57.342 56.048 0.103 0.000 1.426 429 H CB 0.145 29.968 29.762 0.103 0.000 1.438 429 H HN 0.760 nan 8.280 nan 0.000 0.612 430 Y N 1.695 122.090 120.300 0.158 0.000 2.002 430 Y HA -0.339 4.211 4.550 0.000 0.000 0.268 430 Y C 2.396 178.340 175.900 0.073 0.000 1.177 430 Y CA 2.408 60.560 58.100 0.088 0.000 1.111 430 Y CB -0.847 37.660 38.460 0.077 0.000 0.952 430 Y HN 0.766 nan 8.280 nan 0.000 0.491 431 G N 0.414 109.300 108.800 0.144 0.000 2.459 431 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 431 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 431 G C 0.656 175.528 174.900 -0.046 0.000 1.183 431 G CA 0.975 46.086 45.100 0.018 0.000 0.776 431 G HN 0.633 nan 8.290 nan 0.000 0.552 432 E N 0.320 120.532 120.200 0.020 0.000 2.385 432 E HA 0.392 4.742 4.350 0.000 0.000 0.254 432 E C -0.758 175.835 176.600 -0.012 0.000 1.228 432 E CA -0.255 56.152 56.400 0.012 0.000 0.956 432 E CB 0.401 30.130 29.700 0.048 0.000 1.116 432 E HN 0.174 nan 8.360 nan 0.000 0.507 433 T N -1.350 113.200 114.554 -0.007 0.000 2.824 433 T HA 0.606 4.956 4.350 0.000 0.000 0.282 433 T C -0.472 174.227 174.700 -0.001 0.000 0.993 433 T CA -0.991 61.099 62.100 -0.017 0.000 0.967 433 T CB 1.626 70.479 68.868 -0.024 0.000 0.960 433 T HN 0.577 nan 8.240 nan 0.000 0.441 434 K N 1.706 122.103 120.400 -0.005 0.000 2.587 434 K HA 0.373 4.693 4.320 0.000 0.000 0.276 434 K C -1.182 175.409 176.600 -0.015 0.000 0.956 434 K CA -0.892 55.396 56.287 0.002 0.000 0.857 434 K CB 1.992 34.509 32.500 0.028 0.000 1.431 434 K HN 0.623 nan 8.250 nan 0.000 0.420 435 R N 2.783 123.272 120.500 -0.019 0.000 2.234 435 R HA 0.276 4.616 4.340 0.000 0.000 0.324 435 R C -2.333 173.943 176.300 -0.040 0.000 1.054 435 R CA -1.846 54.233 56.100 -0.036 0.000 0.912 435 R CB 0.604 30.876 30.300 -0.047 0.000 1.030 435 R HN 0.371 nan 8.270 nan 0.000 0.455 436 P HA -0.083 nan 4.420 nan 0.000 0.264 436 P C -0.823 176.438 177.300 -0.065 0.000 1.183 436 P CA 0.459 63.536 63.100 -0.039 0.000 0.763 436 P CB 0.520 32.188 31.700 -0.054 0.000 0.807 437 E N 1.915 122.093 120.200 -0.037 0.000 2.166 437 E HA 0.454 4.804 4.350 0.000 0.000 0.275 437 E C -0.838 175.676 176.600 -0.143 0.000 0.941 437 E CA -0.677 55.643 56.400 -0.134 0.000 0.784 437 E CB 0.895 30.557 29.700 -0.063 0.000 1.115 437 E HN 0.252 nan 8.360 nan 0.000 0.399 438 L N 3.180 124.209 121.223 -0.323 0.000 2.346 438 L HA 0.478 4.818 4.340 0.000 0.000 0.274 438 L C -1.207 175.418 176.870 -0.407 0.000 1.007 438 L CA -0.580 54.142 54.840 -0.198 0.000 0.818 438 L CB 0.778 42.748 42.059 -0.149 0.000 1.284 438 L HN 0.474 nan 8.230 nan 0.000 0.424 439 Y N 1.203 121.503 120.300 -0.001 0.000 2.442 439 Y HA 0.600 5.150 4.550 0.000 0.000 0.344 439 Y C -0.213 175.669 175.900 -0.030 0.000 0.976 439 Y CA -0.815 57.276 58.100 -0.016 0.000 1.040 439 Y CB 1.945 40.412 38.460 0.013 0.000 1.228 439 Y HN 0.425 nan 8.280 nan 0.000 0.451 440 R N 3.703 124.248 120.500 0.075 0.000 2.343 440 R HA 0.650 4.990 4.340 0.000 0.000 0.320 440 R C -1.938 174.360 176.300 -0.003 0.000 0.956 440 R CA -0.692 55.409 56.100 0.002 0.000 0.836 440 R CB 0.514 30.786 30.300 -0.047 0.000 1.151 440 R HN 0.700 nan 8.270 nan 0.000 0.450 441 I N 3.945 124.499 120.570 -0.028 0.000 2.362 441 I HA 0.199 4.369 4.170 0.000 0.000 0.289 441 I C 0.728 176.792 176.117 -0.088 0.000 0.994 441 I CA -0.403 60.872 61.300 -0.042 0.000 1.158 441 I CB 1.853 39.850 38.000 -0.005 0.000 1.315 441 I HN 0.605 nan 8.210 nan 0.000 0.451 442 T N 1.793 116.257 114.554 -0.150 0.000 2.816 442 T HA 0.218 4.568 4.350 0.000 0.000 0.282 442 T C 1.298 175.861 174.700 -0.228 0.000 0.993 442 T CA -0.201 61.745 62.100 -0.256 0.000 0.994 442 T CB 0.386 68.970 68.868 -0.474 0.000 1.025 442 T HN 0.610 nan 8.240 nan 0.000 0.529 443 Y N 0.501 120.777 120.300 -0.041 0.000 2.224 443 Y HA -0.061 4.489 4.550 0.000 0.000 0.289 443 Y C 1.909 177.757 175.900 -0.087 0.000 1.146 443 Y CA 1.248 59.360 58.100 0.021 0.000 1.182 443 Y CB -0.900 37.620 38.460 0.099 0.000 0.983 443 Y HN 0.641 nan 8.280 nan 0.000 0.524 444 D N -0.250 119.750 120.400 -0.668 0.000 2.349 444 D HA 0.093 4.733 4.640 0.000 0.000 0.224 444 D C 1.799 177.840 176.300 -0.430 0.000 1.029 444 D CA 0.747 54.210 54.000 -0.896 0.000 0.879 444 D CB -0.120 39.941 40.800 -1.233 0.000 0.906 444 D HN 0.615 nan 8.370 nan 0.000 0.528 445 G N -0.301 108.332 108.800 -0.278 0.000 2.175 445 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 445 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 445 G C 0.293 175.100 174.900 -0.156 0.000 0.982 445 G CA 0.189 45.197 45.100 -0.152 0.000 0.641 445 G HN 0.419 nan 8.290 nan 0.000 0.527 446 S N -0.003 115.561 115.700 -0.226 0.000 2.572 446 S HA 0.532 5.002 4.470 0.000 0.000 0.279 446 S C 0.269 174.798 174.600 -0.119 0.000 1.341 446 S CA 0.489 58.586 58.200 -0.172 0.000 1.043 446 S CB 1.467 64.539 63.200 -0.213 0.000 0.887 446 S HN 0.984 nan 8.310 nan 0.000 0.516 447 I N 1.762 122.290 120.570 -0.069 0.000 2.447 447 I HA 0.706 4.876 4.170 0.000 0.000 0.287 447 I C -0.549 175.568 176.117 0.000 0.000 1.023 447 I CA -0.675 60.614 61.300 -0.019 0.000 1.083 447 I CB 1.023 39.029 38.000 0.010 0.000 1.245 447 I HN 0.667 nan 8.210 nan 0.000 0.434 448 A N 5.607 128.428 122.820 0.002 0.000 2.337 448 A HA 0.657 4.977 4.320 0.000 0.000 0.331 448 A C -1.195 176.377 177.584 -0.019 0.000 1.137 448 A CA -0.533 51.488 52.037 -0.026 0.000 0.807 448 A CB 1.080 20.039 19.000 -0.069 0.000 1.250 448 A HN 0.751 nan 8.150 nan 0.000 0.468 449 D N 1.924 122.266 120.400 -0.097 0.000 2.420 449 D HA 0.217 4.857 4.640 0.000 0.000 0.255 449 D C -0.645 175.488 176.300 -0.279 0.000 1.185 449 D CA -0.239 53.601 54.000 -0.267 0.000 0.904 449 D CB 0.508 41.058 40.800 -0.416 0.000 1.102 449 D HN 0.532 nan 8.370 nan 0.000 0.534 450 E N 2.102 122.132 120.200 -0.282 0.000 2.374 450 E HA 0.192 4.542 4.350 0.000 0.000 0.260 450 E C -1.699 174.700 176.600 -0.336 0.000 1.101 450 E CA -1.562 54.658 56.400 -0.301 0.000 0.907 450 E CB 1.238 30.730 29.700 -0.346 0.000 1.014 450 E HN 0.306 nan 8.360 nan 0.000 0.427 451 P HA 0.132 nan 4.420 nan 0.000 0.251 451 P C 0.315 177.309 177.300 -0.510 0.000 1.198 451 P CA 0.753 63.587 63.100 -0.443 0.000 0.847 451 P CB 0.506 31.893 31.700 -0.522 0.000 1.082 452 H N -1.203 117.735 119.070 -0.220 0.000 2.373 452 H HA 0.341 4.897 4.556 0.000 0.000 0.290 452 H C 0.414 175.616 175.328 -0.210 0.000 0.989 452 H CA 0.334 56.286 56.048 -0.160 0.000 1.250 452 H CB 0.215 29.907 29.762 -0.116 0.000 1.477 452 H HN 0.058 nan 8.280 nan 0.000 0.551 453 F N -1.555 118.259 119.950 -0.226 0.000 2.685 453 F HA 0.702 5.229 4.527 0.000 0.000 0.315 453 F C -1.671 174.035 175.800 -0.157 0.000 1.126 453 F CA -1.442 56.415 58.000 -0.238 0.000 0.950 453 F CB 1.348 40.142 39.000 -0.342 0.000 1.360 453 F HN -0.297 nan 8.300 nan 0.000 0.469 454 V N 1.813 121.763 119.914 0.059 0.000 2.733 454 V HA 0.670 4.790 4.120 0.000 0.000 0.306 454 V C -1.170 174.978 176.094 0.091 0.000 1.084 454 V CA -0.754 61.547 62.300 0.001 0.000 0.905 454 V CB 1.997 33.797 31.823 -0.039 0.000 1.010 454 V HN 0.806 nan 8.190 nan 0.000 0.424 455 V N 5.581 125.542 119.914 0.079 0.000 2.540 455 V HA 0.656 4.776 4.120 0.000 0.000 0.302 455 V C -0.327 175.780 176.094 0.021 0.000 1.035 455 V CA -0.432 61.907 62.300 0.064 0.000 0.873 455 V CB 1.838 33.715 31.823 0.090 0.000 0.992 455 V HN 0.878 nan 8.190 nan 0.000 0.428 456 M N 2.670 122.273 119.600 0.005 0.000 2.501 456 M HA 0.792 5.272 4.480 0.000 0.000 0.293 456 M C 0.274 176.568 176.300 -0.011 0.000 1.192 456 M CA -0.215 55.076 55.300 -0.015 0.000 0.886 456 M CB 2.427 34.995 32.600 -0.053 0.000 1.710 456 M HN 0.997 nan 8.290 nan 0.000 0.457 457 G N 0.928 109.727 108.800 -0.001 0.000 2.787 457 G HA2 0.284 4.244 3.960 0.000 0.000 0.685 457 G HA3 0.284 4.244 3.960 0.000 0.000 0.685 457 G C 0.141 175.051 174.900 0.015 0.000 1.437 457 G CA -0.126 44.978 45.100 0.008 0.000 0.872 457 G HN 1.631 nan 8.290 nan 0.000 0.566 458 G N -0.614 108.198 108.800 0.021 0.000 2.574 458 G HA2 0.259 4.219 3.960 0.000 0.000 0.282 458 G HA3 0.259 4.219 3.960 0.000 0.000 0.282 458 G C 0.798 175.710 174.900 0.021 0.000 1.257 458 G CA 1.477 46.589 45.100 0.020 0.000 0.956 458 G HN 2.874 nan 8.290 nan 0.000 0.560 459 T N -2.299 112.265 114.554 0.017 0.000 2.747 459 T HA 0.552 4.902 4.350 0.000 0.000 0.301 459 T C 1.537 176.247 174.700 0.017 0.000 0.952 459 T CA 0.841 62.951 62.100 0.017 0.000 0.983 459 T CB 1.013 69.889 68.868 0.014 0.000 0.930 459 T HN 1.661 nan 8.240 nan 0.000 0.494 460 T N 0.918 115.485 114.554 0.022 0.000 2.937 460 T HA -0.022 4.328 4.350 0.000 0.000 0.260 460 T C 1.496 176.212 174.700 0.027 0.000 1.051 460 T CA 0.483 62.598 62.100 0.025 0.000 1.141 460 T CB -0.317 68.569 68.868 0.030 0.000 0.879 460 T HN 0.504 nan 8.240 nan 0.000 0.459 461 E N 2.542 122.756 120.200 0.025 0.000 2.070 461 E HA -0.039 4.311 4.350 0.000 0.000 0.197 461 E C -0.437 176.174 176.600 0.017 0.000 1.004 461 E CA 1.703 58.117 56.400 0.024 0.000 0.805 461 E CB -1.471 28.241 29.700 0.020 0.000 0.744 461 E HN 0.472 nan 8.360 nan 0.000 0.451 462 P HA -0.113 nan 4.420 nan 0.000 0.219 462 P C 0.956 178.250 177.300 -0.010 0.000 1.146 462 P CA 1.184 64.284 63.100 0.000 0.000 0.808 462 P CB 0.058 31.757 31.700 -0.000 0.000 0.779 463 I N -1.389 119.176 120.570 -0.007 0.000 2.494 463 I HA -0.040 4.130 4.170 0.000 0.000 0.250 463 I C 2.323 178.414 176.117 -0.043 0.000 1.112 463 I CA 0.847 62.132 61.300 -0.026 0.000 1.438 463 I CB -0.882 37.109 38.000 -0.014 0.000 1.111 463 I HN -0.137 nan 8.210 nan 0.000 0.431 464 A N 1.665 124.494 122.820 0.015 0.000 1.908 464 A HA -0.216 4.105 4.320 0.000 0.000 0.218 464 A C 2.034 179.634 177.584 0.027 0.000 1.181 464 A CA 2.070 54.157 52.037 0.083 0.000 0.627 464 A CB -0.694 18.392 19.000 0.144 0.000 0.818 464 A HN 0.400 nan 8.150 nan 0.000 0.445 465 N N 0.574 119.282 118.700 0.013 0.000 2.106 465 N HA -0.080 4.660 4.740 0.000 0.000 0.188 465 N C 1.886 177.372 175.510 -0.041 0.000 1.029 465 N CA 1.651 54.703 53.050 0.002 0.000 0.848 465 N CB -0.765 37.725 38.487 0.006 0.000 1.007 465 N HN 0.454 nan 8.380 nan 0.000 0.423 466 A N 1.290 124.074 122.820 -0.059 0.000 1.917 466 A HA -0.124 4.196 4.320 0.000 0.000 0.219 466 A C 2.338 179.844 177.584 -0.131 0.000 1.182 466 A CA 1.179 53.169 52.037 -0.077 0.000 0.633 466 A CB -0.794 18.163 19.000 -0.070 0.000 0.819 466 A HN 0.233 nan 8.150 nan 0.000 0.448 467 L N -1.325 119.750 121.223 -0.245 0.000 2.044 467 L HA -0.155 4.185 4.340 0.000 0.000 0.205 467 L C 2.540 179.209 176.870 -0.336 0.000 1.075 467 L CA 1.593 56.167 54.840 -0.442 0.000 0.747 467 L CB -0.539 40.891 42.059 -1.048 0.000 0.903 467 L HN 0.326 nan 8.230 nan 0.000 0.435 468 K N 0.288 120.553 120.400 -0.225 0.000 2.127 468 K HA -0.287 4.033 4.320 0.000 0.000 0.212 468 K C 1.962 178.575 176.600 0.021 0.000 1.050 468 K CA 2.469 58.768 56.287 0.020 0.000 0.929 468 K CB -0.161 32.394 32.500 0.091 0.000 0.715 468 K HN 0.561 nan 8.250 nan 0.000 0.457 469 E N -0.340 119.850 120.200 -0.016 0.000 2.140 469 E HA -0.064 4.286 4.350 0.000 0.000 0.191 469 E C 1.456 178.047 176.600 -0.016 0.000 0.973 469 E CA 1.148 57.543 56.400 -0.009 0.000 0.829 469 E CB 0.072 29.764 29.700 -0.014 0.000 0.781 469 E HN 0.191 nan 8.360 nan 0.000 0.466 470 S N -0.342 115.339 115.700 -0.031 0.000 2.605 470 S HA 0.010 4.480 4.470 0.000 0.000 0.217 470 S C -0.007 174.590 174.600 -0.004 0.000 0.958 470 S CA -0.720 57.462 58.200 -0.030 0.000 0.919 470 S CB -0.475 62.699 63.200 -0.044 0.000 0.780 470 S HN 0.373 nan 8.310 nan 0.000 0.507 471 Y N 2.797 123.016 120.300 -0.135 0.000 2.425 471 Y HA 0.600 5.150 4.550 0.000 0.000 0.347 471 Y C -0.115 175.734 175.900 -0.084 0.000 0.976 471 Y CA -1.618 56.403 58.100 -0.131 0.000 1.190 471 Y CB 0.249 38.603 38.460 -0.177 0.000 1.136 471 Y HN 0.276 nan 8.280 nan 0.000 0.517 472 A N 6.609 129.073 122.820 -0.592 0.000 2.271 472 A HA 0.409 4.729 4.320 0.000 0.000 0.317 472 A C -0.422 176.644 177.584 -0.863 0.000 1.245 472 A CA -0.839 50.848 52.037 -0.584 0.000 0.857 472 A CB -0.014 18.824 19.000 -0.270 0.000 1.175 472 A HN 0.847 nan 8.150 nan 0.000 0.512 473 E N 2.368 122.094 120.200 -0.790 0.000 2.373 473 E HA 0.267 4.617 4.350 0.000 0.000 0.267 473 E C -0.137 176.368 176.600 -0.158 0.000 1.032 473 E CA -0.243 55.904 56.400 -0.422 0.000 0.889 473 E CB 0.190 29.839 29.700 -0.084 0.000 0.984 473 E HN 0.569 nan 8.360 nan 0.000 0.425 474 N N 0.032 118.715 118.700 -0.029 0.000 2.925 474 N HA -0.181 4.559 4.740 0.000 0.000 0.244 474 N C -0.644 174.878 175.510 0.020 0.000 1.000 474 N CA 0.944 53.996 53.050 0.004 0.000 0.895 474 N CB -1.601 36.876 38.487 -0.017 0.000 1.119 474 N HN 0.787 nan 8.380 nan 0.000 0.569 475 A N 0.242 123.071 122.820 0.015 0.000 2.536 475 A HA 0.405 4.725 4.320 0.000 0.000 0.234 475 A C 1.147 178.787 177.584 0.093 0.000 1.076 475 A CA 0.661 52.710 52.037 0.019 0.000 0.769 475 A CB 0.102 19.102 19.000 -0.001 0.000 1.020 475 A HN 0.744 nan 8.150 nan 0.000 0.508 476 S N 0.499 116.229 115.700 0.049 0.000 2.606 476 S HA 0.196 4.666 4.470 0.000 0.000 0.257 476 S C 1.137 175.748 174.600 0.018 0.000 1.327 476 S CA 0.230 58.471 58.200 0.067 0.000 0.984 476 S CB 0.324 63.538 63.200 0.023 0.000 0.941 476 S HN 1.308 nan 8.310 nan 0.000 0.576 477 L N 1.489 122.697 121.223 -0.024 0.000 1.994 477 L HA 0.010 4.350 4.340 0.000 0.000 0.208 477 L C 2.857 179.605 176.870 -0.204 0.000 1.071 477 L CA 2.772 57.445 54.840 -0.278 0.000 0.745 477 L CB -1.592 40.343 42.059 -0.208 0.000 0.892 477 L HN 1.045 nan 8.230 nan 0.000 0.431 478 T N -1.547 112.944 114.554 -0.105 0.000 2.929 478 T HA -0.161 4.189 4.350 0.000 0.000 0.271 478 T C 1.528 176.185 174.700 -0.071 0.000 1.085 478 T CA 1.597 63.649 62.100 -0.080 0.000 1.125 478 T CB -0.393 68.447 68.868 -0.048 0.000 0.874 478 T HN 0.465 nan 8.240 nan 0.000 0.494 479 D N 1.090 121.452 120.400 -0.063 0.000 2.085 479 D HA 0.076 4.716 4.640 0.000 0.000 0.199 479 D C 2.481 178.746 176.300 -0.057 0.000 0.981 479 D CA 1.430 55.400 54.000 -0.050 0.000 0.834 479 D CB -0.836 39.942 40.800 -0.037 0.000 0.992 479 D HN 0.500 nan 8.370 nan 0.000 0.457 480 A N 0.886 123.664 122.820 -0.068 0.000 1.986 480 A HA -0.172 4.148 4.320 0.000 0.000 0.220 480 A C 2.146 179.683 177.584 -0.078 0.000 1.171 480 A CA 1.096 53.102 52.037 -0.053 0.000 0.640 480 A CB -0.683 18.279 19.000 -0.064 0.000 0.811 480 A HN 0.237 nan 8.150 nan 0.000 0.451 481 L N -0.236 120.918 121.223 -0.116 0.000 2.046 481 L HA -0.123 4.217 4.340 0.000 0.000 0.208 481 L C 2.431 179.264 176.870 -0.060 0.000 1.077 481 L CA 1.936 56.718 54.840 -0.096 0.000 0.747 481 L CB -0.587 41.410 42.059 -0.104 0.000 0.896 481 L HN 0.363 nan 8.230 nan 0.000 0.432 482 R N -0.397 120.071 120.500 -0.053 0.000 2.070 482 R HA -0.105 4.235 4.340 0.000 0.000 0.233 482 R C 2.289 178.566 176.300 -0.039 0.000 1.137 482 R CA 1.960 58.036 56.100 -0.041 0.000 0.945 482 R CB -0.634 29.643 30.300 -0.037 0.000 0.845 482 R HN 0.384 nan 8.270 nan 0.000 0.430 483 I N 0.970 121.518 120.570 -0.038 0.000 2.185 483 I HA -0.350 3.820 4.170 0.000 0.000 0.246 483 I C 2.644 178.732 176.117 -0.048 0.000 1.088 483 I CA 1.581 62.859 61.300 -0.036 0.000 1.347 483 I CB -0.576 37.416 38.000 -0.013 0.000 1.041 483 I HN 0.248 nan 8.210 nan 0.000 0.415 484 A N 0.532 123.325 122.820 -0.045 0.000 1.854 484 A HA -0.108 4.212 4.320 0.000 0.000 0.214 484 A C 2.424 179.983 177.584 -0.040 0.000 1.192 484 A CA 1.585 53.592 52.037 -0.049 0.000 0.611 484 A CB -0.999 17.976 19.000 -0.041 0.000 0.832 484 A HN 0.210 nan 8.150 nan 0.000 0.442 485 V N 0.183 120.077 119.914 -0.033 0.000 2.469 485 V HA -0.270 3.850 4.120 0.000 0.000 0.251 485 V C 2.990 179.068 176.094 -0.027 0.000 1.064 485 V CA 1.888 64.173 62.300 -0.025 0.000 1.066 485 V CB -1.330 30.480 31.823 -0.022 0.000 0.667 485 V HN 0.630 nan 8.190 nan 0.000 0.461 486 A N 0.332 123.132 122.820 -0.033 0.000 1.835 486 A HA -0.139 4.181 4.320 0.000 0.000 0.215 486 A C 2.475 180.036 177.584 -0.038 0.000 1.199 486 A CA 2.154 54.171 52.037 -0.033 0.000 0.615 486 A CB -1.092 17.886 19.000 -0.036 0.000 0.838 486 A HN 0.591 nan 8.150 nan 0.000 0.444 487 A N -0.676 122.112 122.820 -0.053 0.000 2.032 487 A HA -0.092 4.228 4.320 0.000 0.000 0.221 487 A C 2.135 179.693 177.584 -0.044 0.000 1.165 487 A CA 1.580 53.578 52.037 -0.064 0.000 0.645 487 A CB -0.590 18.345 19.000 -0.108 0.000 0.807 487 A HN 0.501 nan 8.150 nan 0.000 0.453 488 L N -1.213 119.990 121.223 -0.033 0.000 2.217 488 L HA -0.139 4.201 4.340 0.000 0.000 0.211 488 L C 2.777 179.638 176.870 -0.014 0.000 1.107 488 L CA 0.819 55.648 54.840 -0.019 0.000 0.783 488 L CB -0.442 41.610 42.059 -0.011 0.000 0.919 488 L HN 0.438 nan 8.230 nan 0.000 0.442 489 R N 0.452 120.943 120.500 -0.016 0.000 2.096 489 R HA -0.119 4.221 4.340 0.000 0.000 0.240 489 R C 1.380 177.673 176.300 -0.010 0.000 1.139 489 R CA 0.902 56.995 56.100 -0.012 0.000 0.952 489 R CB -0.719 29.572 30.300 -0.014 0.000 0.854 489 R HN 0.305 nan 8.270 nan 0.000 0.436 506 A N 0.285 123.109 122.820 0.006 0.000 2.470 506 A HA 0.634 4.954 4.320 0.000 0.000 0.251 506 A C 1.399 178.989 177.584 0.011 0.000 1.245 506 A CA 0.902 52.944 52.037 0.009 0.000 0.932 506 A CB 0.232 19.236 19.000 0.007 0.000 1.037 506 A HN 0.585 nan 8.150 nan 0.000 0.522 507 S N 0.222 115.928 115.700 0.010 0.000 2.583 507 S HA 0.432 4.902 4.470 0.000 0.000 0.239 507 S C -0.017 174.594 174.600 0.018 0.000 0.966 507 S CA -0.039 58.169 58.200 0.012 0.000 0.973 507 S CB -0.329 62.877 63.200 0.009 0.000 0.794 507 S HN 0.440 nan 8.310 nan 0.000 0.463 508 L N 1.461 122.696 121.223 0.020 0.000 2.362 508 L HA 0.532 4.872 4.340 0.000 0.000 0.271 508 L C -0.243 176.649 176.870 0.037 0.000 1.002 508 L CA -0.453 54.403 54.840 0.027 0.000 0.818 508 L CB 2.292 44.362 42.059 0.019 0.000 1.298 508 L HN 0.094 nan 8.230 nan 0.000 0.420 509 E N 2.200 122.431 120.200 0.052 0.000 2.145 509 E HA 0.560 4.910 4.350 0.000 0.000 0.270 509 E C -1.651 174.995 176.600 0.077 0.000 0.906 509 E CA -0.511 55.931 56.400 0.070 0.000 0.761 509 E CB 1.936 31.689 29.700 0.090 0.000 1.116 509 E HN 0.279 nan 8.360 nan 0.000 0.408 510 V N 2.369 122.322 119.914 0.065 0.000 2.823 510 V HA 0.913 5.033 4.120 0.000 0.000 0.312 510 V C -0.514 175.606 176.094 0.044 0.000 1.072 510 V CA -0.559 61.778 62.300 0.061 0.000 0.937 510 V CB 1.662 33.498 31.823 0.023 0.000 1.013 510 V HN 0.828 nan 8.190 nan 0.000 0.430 511 A N 2.778 125.632 122.820 0.057 0.000 2.601 511 A HA 0.959 5.279 4.320 0.000 0.000 0.291 511 A C -1.235 176.366 177.584 0.029 0.000 1.075 511 A CA -0.259 51.734 52.037 -0.073 0.000 0.671 511 A CB 2.048 20.931 19.000 -0.196 0.000 1.277 511 A HN 1.809 nan 8.150 nan 0.000 0.417 512 V N -1.759 118.099 119.914 -0.093 0.000 3.049 512 V HA 0.850 4.970 4.120 0.000 0.000 0.309 512 V C -1.377 174.772 176.094 0.092 0.000 1.148 512 V CA -0.889 61.462 62.300 0.085 0.000 0.990 512 V CB 1.749 33.627 31.823 0.092 0.000 1.039 512 V HN 1.001 nan 8.190 nan 0.000 0.430 513 L N 2.800 124.163 121.223 0.234 0.000 2.272 513 L HA 0.603 4.943 4.340 0.000 0.000 0.284 513 L C -0.310 176.650 176.870 0.150 0.000 1.045 513 L CA 0.301 55.288 54.840 0.244 0.000 0.842 513 L CB 0.314 42.553 42.059 0.299 0.000 1.224 513 L HN 0.881 nan 8.230 nan 0.000 0.430 514 D N 3.018 123.493 120.400 0.125 0.000 2.295 514 D HA 0.336 4.976 4.640 0.000 0.000 0.248 514 D C 0.620 176.962 176.300 0.071 0.000 1.154 514 D CA 0.069 54.127 54.000 0.097 0.000 0.857 514 D CB 1.923 42.784 40.800 0.103 0.000 1.117 514 D HN 0.598 nan 8.370 nan 0.000 0.468 515 A N 3.808 126.635 122.820 0.013 0.000 2.251 515 A HA 0.004 4.324 4.320 0.000 0.000 0.209 515 A C 1.555 179.155 177.584 0.028 0.000 1.187 515 A CA 0.187 52.227 52.037 0.004 0.000 0.823 515 A CB -0.269 18.693 19.000 -0.064 0.000 0.846 515 A HN 0.630 nan 8.150 nan 0.000 0.486 516 N N -0.723 118.016 118.700 0.064 0.000 2.236 516 N HA 0.063 4.803 4.740 0.000 0.000 0.196 516 N C 0.367 176.040 175.510 0.271 0.000 1.114 516 N CA -0.153 52.960 53.050 0.106 0.000 0.859 516 N CB 0.231 38.760 38.487 0.069 0.000 0.982 516 N HN 0.155 nan 8.380 nan 0.000 0.493 517 R N 0.600 121.233 120.500 0.221 0.000 2.490 517 R HA 0.152 4.493 4.340 0.000 0.000 0.278 517 R C -1.723 174.718 176.300 0.236 0.000 1.069 517 R CA -1.414 54.799 56.100 0.188 0.000 1.080 517 R CB 0.490 30.862 30.300 0.120 0.000 1.030 517 R HN 0.104 nan 8.270 nan 0.000 0.491 518 P HA 0.008 nan 4.420 nan 0.000 0.215 518 P C 0.851 178.141 177.300 -0.017 0.000 1.157 518 P CA 1.129 64.090 63.100 -0.231 0.000 0.856 518 P CB 0.449 31.933 31.700 -0.359 0.000 0.786 519 R N -1.612 118.893 120.500 0.008 0.000 2.580 519 R HA 0.236 4.576 4.340 0.000 0.000 0.169 519 R C 0.354 176.681 176.300 0.045 0.000 1.399 519 R CA -0.167 55.955 56.100 0.036 0.000 1.206 519 R CB 0.501 30.803 30.300 0.003 0.000 1.215 519 R HN -0.157 nan 8.270 nan 0.000 0.486 520 R N 1.436 121.959 120.500 0.037 0.000 2.291 520 R HA 0.178 4.518 4.340 0.000 0.000 0.333 520 R C 0.318 176.686 176.300 0.113 0.000 1.082 520 R CA 0.257 56.394 56.100 0.062 0.000 0.948 520 R CB 1.419 31.753 30.300 0.057 0.000 1.009 520 R HN 0.403 nan 8.270 nan 0.000 0.460 521 A N 4.560 127.463 122.820 0.139 0.000 2.016 521 A HA -0.062 4.258 4.320 0.000 0.000 0.217 521 A C 0.692 178.401 177.584 0.208 0.000 1.162 521 A CA 0.254 52.385 52.037 0.157 0.000 0.662 521 A CB -0.017 19.071 19.000 0.145 0.000 0.812 521 A HN 0.618 nan 8.150 nan 0.000 0.450 522 F N 0.964 120.975 119.950 0.103 0.000 2.529 522 F HA 0.420 4.947 4.527 0.000 0.000 0.365 522 F C 0.764 176.626 175.800 0.104 0.000 1.102 522 F CA 0.299 58.372 58.000 0.122 0.000 1.271 522 F CB 0.387 39.448 39.000 0.102 0.000 1.120 522 F HN 0.143 nan 8.300 nan 0.000 0.579 523 R N 6.278 126.495 120.500 -0.472 0.000 2.523 523 R HA 0.277 4.617 4.340 0.000 0.000 0.278 523 R C -1.191 174.874 176.300 -0.391 0.000 1.150 523 R CA -0.740 55.218 56.100 -0.237 0.000 0.987 523 R CB 1.277 31.532 30.300 -0.075 0.000 1.232 523 R HN 0.805 nan 8.270 nan 0.000 0.424 524 R N 3.806 124.182 120.500 -0.207 0.000 2.528 524 R HA 0.495 4.835 4.340 0.000 0.000 0.271 524 R C 0.077 176.346 176.300 -0.051 0.000 1.056 524 R CA -0.494 55.534 56.100 -0.119 0.000 1.117 524 R CB 0.912 31.236 30.300 0.040 0.000 1.085 524 R HN 0.404 nan 8.270 nan 0.000 0.530 525 I N 1.366 121.919 120.570 -0.028 0.000 2.389 525 I HA 0.195 4.365 4.170 0.000 0.000 0.288 525 I C 0.097 176.217 176.117 0.005 0.000 0.999 525 I CA -0.670 60.622 61.300 -0.013 0.000 1.129 525 I CB 2.075 40.061 38.000 -0.023 0.000 1.288 525 I HN 0.575 nan 8.210 nan 0.000 0.444 526 T N 3.526 118.085 114.554 0.008 0.000 2.828 526 T HA 0.140 4.490 4.350 0.000 0.000 0.290 526 T C 1.437 176.141 174.700 0.008 0.000 1.019 526 T CA -0.186 61.921 62.100 0.013 0.000 1.031 526 T CB 1.489 70.366 68.868 0.014 0.000 1.001 526 T HN 0.833 nan 8.240 nan 0.000 0.531 527 G N 0.927 109.733 108.800 0.009 0.000 2.440 527 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 527 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 527 G C 1.865 176.766 174.900 0.003 0.000 1.154 527 G CA 1.067 46.171 45.100 0.006 0.000 0.767 527 G HN 0.777 nan 8.290 nan 0.000 0.552 528 S N 1.313 117.015 115.700 0.004 0.000 2.356 528 S HA 0.123 4.593 4.470 0.000 0.000 0.223 528 S C 2.629 177.228 174.600 -0.000 0.000 1.032 528 S CA 1.583 59.785 58.200 0.002 0.000 1.005 528 S CB -0.584 62.618 63.200 0.004 0.000 0.867 528 S HN 0.610 nan 8.310 nan 0.000 0.449 529 A N 1.850 124.670 122.820 0.000 0.000 1.898 529 A HA 0.180 4.500 4.320 0.000 0.000 0.216 529 A C 2.305 179.884 177.584 -0.008 0.000 1.181 529 A CA 1.281 53.317 52.037 -0.003 0.000 0.620 529 A CB -0.884 18.115 19.000 -0.002 0.000 0.819 529 A HN 0.538 nan 8.150 nan 0.000 0.442 530 L N -0.522 120.697 121.223 -0.007 0.000 2.046 530 L HA -0.245 4.095 4.340 0.000 0.000 0.208 530 L C 2.794 179.657 176.870 -0.012 0.000 1.077 530 L CA 1.685 56.519 54.840 -0.011 0.000 0.747 530 L CB -0.425 41.631 42.059 -0.005 0.000 0.896 530 L HN 0.524 nan 8.230 nan 0.000 0.432 531 Q N -0.536 119.260 119.800 -0.007 0.000 2.084 531 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 531 Q C 2.255 178.250 176.000 -0.010 0.000 0.978 531 Q CA 1.574 57.373 55.803 -0.007 0.000 0.844 531 Q CB -0.222 28.513 28.738 -0.004 0.000 0.898 531 Q HN 0.646 nan 8.270 nan 0.000 0.426 532 A N 1.204 124.019 122.820 -0.009 0.000 1.902 532 A HA -0.144 4.176 4.320 0.000 0.000 0.217 532 A C 2.130 179.705 177.584 -0.015 0.000 1.181 532 A CA 1.024 53.056 52.037 -0.010 0.000 0.623 532 A CB -0.667 18.329 19.000 -0.007 0.000 0.818 532 A HN 0.264 nan 8.150 nan 0.000 0.443 533 L N -0.156 121.055 121.223 -0.019 0.000 2.083 533 L HA -0.087 4.253 4.340 0.000 0.000 0.209 533 L C 1.143 177.996 176.870 -0.029 0.000 1.083 533 L CA 0.190 55.013 54.840 -0.029 0.000 0.752 533 L CB -0.795 41.241 42.059 -0.039 0.000 0.899 533 L HN 0.347 nan 8.230 nan 0.000 0.433 534 L N 0.000 121.209 121.223 -0.024 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 42.049 42.059 -0.017 0.000 0.961 534 L HN 0.000 nan 8.230 nan 0.000 0.502