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_3 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 LQAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 310 E HA 0.000 nan 4.350 nan 0.000 0.291 310 E C 0.000 176.616 176.600 0.027 0.000 1.382 310 E CA 0.000 56.411 56.400 0.018 0.000 0.976 310 E CB 0.000 29.706 29.700 0.010 0.000 0.812 311 Q N 0.727 120.542 119.800 0.024 0.000 2.247 311 Q HA 0.266 4.606 4.340 -0.000 0.000 0.205 311 Q C 0.664 176.680 176.000 0.027 0.000 0.896 311 Q CA 0.761 56.582 55.803 0.031 0.000 0.950 311 Q CB 0.262 29.015 28.738 0.026 0.000 1.054 311 Q HN 0.433 nan 8.270 nan 0.000 0.482 312 A N 0.390 123.220 122.820 0.017 0.000 2.072 312 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 312 A C 1.804 179.386 177.584 -0.004 0.000 1.156 312 A CA 0.262 52.300 52.037 0.002 0.000 0.701 312 A CB -0.144 18.850 19.000 -0.010 0.000 0.816 312 A HN 0.458 nan 8.150 nan 0.000 0.458 313 M N -0.356 119.258 119.600 0.023 0.000 2.358 313 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 313 M C 1.894 178.280 176.300 0.142 0.000 1.064 313 M CA 1.233 56.573 55.300 0.067 0.000 1.093 313 M CB -0.176 32.498 32.600 0.123 0.000 1.401 313 M HN 0.380 nan 8.290 nan 0.000 0.440 314 R N -1.294 119.265 120.500 0.100 0.000 2.140 314 R HA 0.007 4.347 4.340 -0.000 0.000 0.213 314 R C 2.052 178.397 176.300 0.076 0.000 1.059 314 R CA 0.850 57.014 56.100 0.108 0.000 1.000 314 R CB -0.224 30.120 30.300 0.074 0.000 0.910 314 R HN 0.447 nan 8.270 nan 0.000 0.455 315 E N 1.349 121.572 120.200 0.038 0.000 2.038 315 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 315 E C 1.905 178.508 176.600 0.006 0.000 1.000 315 E CA 1.384 57.792 56.400 0.013 0.000 0.803 315 E CB 0.158 29.855 29.700 -0.005 0.000 0.750 315 E HN 0.230 nan 8.360 nan 0.000 0.448 316 R N 0.028 120.518 120.500 -0.017 0.000 2.083 316 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 316 R C 2.675 179.026 176.300 0.084 0.000 1.137 316 R CA 1.445 57.513 56.100 -0.054 0.000 0.951 316 R CB -0.643 29.478 30.300 -0.297 0.000 0.851 316 R HN 0.050 nan 8.270 nan 0.000 0.434 317 S N 0.250 116.106 115.700 0.260 0.000 2.420 317 S HA -0.160 4.310 4.470 -0.000 0.000 0.237 317 S C 1.725 176.321 174.600 -0.006 0.000 1.023 317 S CA 1.242 59.617 58.200 0.292 0.000 0.991 317 S CB -0.086 63.345 63.200 0.385 0.000 0.792 317 S HN 0.237 nan 8.310 nan 0.000 0.488 318 E N 0.741 120.946 120.200 0.009 0.000 2.033 318 E HA -0.010 4.340 4.350 -0.000 0.000 0.189 318 E C 2.082 178.640 176.600 -0.072 0.000 0.979 318 E CA 0.658 57.041 56.400 -0.029 0.000 0.802 318 E CB -0.848 28.852 29.700 0.000 0.000 0.763 318 E HN 0.456 nan 8.360 nan 0.000 0.449 319 L N 1.205 122.395 121.223 -0.055 0.000 1.997 319 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 319 L C 2.178 178.991 176.870 -0.096 0.000 1.074 319 L CA 2.567 57.373 54.840 -0.056 0.000 0.763 319 L CB -0.779 41.257 42.059 -0.039 0.000 0.890 319 L HN 0.097 nan 8.230 nan 0.000 0.434 320 A N -0.641 122.077 122.820 -0.170 0.000 1.845 320 A HA -0.263 4.057 4.320 -0.000 0.000 0.215 320 A C 2.544 179.916 177.584 -0.353 0.000 1.195 320 A CA 1.921 53.781 52.037 -0.294 0.000 0.616 320 A CB -0.812 17.854 19.000 -0.556 0.000 0.832 320 A HN 0.499 nan 8.150 nan 0.000 0.443 321 R N -0.226 119.988 120.500 -0.477 0.000 2.159 321 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 321 R C 2.038 178.285 176.300 -0.088 0.000 1.131 321 R CA 1.698 57.650 56.100 -0.246 0.000 0.982 321 R CB -0.176 30.053 30.300 -0.119 0.000 0.868 321 R HN 0.574 nan 8.270 nan 0.000 0.453 322 K N -1.158 119.192 120.400 -0.082 0.000 2.005 322 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 322 K C 2.078 178.665 176.600 -0.022 0.000 1.044 322 K CA 1.174 57.439 56.287 -0.035 0.000 0.942 322 K CB -0.345 32.137 32.500 -0.029 0.000 0.727 322 K HN 0.257 nan 8.250 nan 0.000 0.439 323 G N 1.748 110.531 108.800 -0.028 0.000 2.469 323 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 1.490 176.399 174.900 0.015 0.000 1.136 323 G CA 0.908 46.006 45.100 -0.004 0.000 0.759 323 G HN 0.162 nan 8.290 nan 0.000 0.562 324 I N 1.082 121.658 120.570 0.009 0.000 2.353 324 I HA -0.064 4.106 4.170 -0.000 0.000 0.248 324 I C 3.083 179.218 176.117 0.031 0.000 1.119 324 I CA 0.830 62.151 61.300 0.035 0.000 1.417 324 I CB -0.148 37.884 38.000 0.053 0.000 1.078 324 I HN 0.223 nan 8.210 nan 0.000 0.421 325 A N 0.700 123.532 122.820 0.020 0.000 2.209 325 A HA -0.065 4.255 4.320 -0.000 0.000 0.212 325 A C 2.086 179.682 177.584 0.019 0.000 1.158 325 A CA 0.929 52.978 52.037 0.021 0.000 0.742 325 A CB -0.487 18.522 19.000 0.016 0.000 0.790 325 A HN 0.373 nan 8.150 nan 0.000 0.472 326 R N -0.948 119.565 120.500 0.021 0.000 2.397 326 R HA 0.395 4.735 4.340 -0.000 0.000 0.241 326 R C 0.708 177.027 176.300 0.032 0.000 0.914 326 R CA 0.475 56.589 56.100 0.022 0.000 1.071 326 R CB 0.334 30.645 30.300 0.019 0.000 1.116 326 R HN 0.391 nan 8.270 nan 0.000 0.524 327 A N 1.212 124.055 122.820 0.039 0.000 2.252 327 A HA 0.393 4.713 4.320 -0.000 0.000 0.305 327 A C -0.283 177.325 177.584 0.040 0.000 1.097 327 A CA -0.675 51.393 52.037 0.052 0.000 0.849 327 A CB 0.567 19.612 19.000 0.074 0.000 1.142 327 A HN -0.070 nan 8.150 nan 0.000 0.499 328 K N 0.995 121.422 120.400 0.046 0.000 2.414 328 K HA 0.198 4.518 4.320 -0.000 0.000 0.272 328 K C 0.127 176.739 176.600 0.019 0.000 0.993 328 K CA 0.241 56.548 56.287 0.033 0.000 0.964 328 K CB 0.305 32.830 32.500 0.042 0.000 0.925 328 K HN 0.593 nan 8.250 nan 0.000 0.487 329 S N 0.583 116.292 115.700 0.016 0.000 2.601 329 S HA 0.424 4.894 4.470 -0.000 0.000 0.271 329 S C -0.018 174.587 174.600 0.008 0.000 1.305 329 S CA -0.867 57.339 58.200 0.010 0.000 1.022 329 S CB 1.131 64.339 63.200 0.012 0.000 0.940 329 S HN 0.314 nan 8.310 nan 0.000 0.525 330 V N 1.917 121.834 119.914 0.005 0.000 2.925 330 V HA 0.603 4.723 4.120 -0.000 0.000 0.311 330 V C -0.827 175.288 176.094 0.037 0.000 1.104 330 V CA -0.657 61.654 62.300 0.018 0.000 0.954 330 V CB 2.143 33.958 31.823 -0.015 0.000 1.022 330 V HN 0.648 nan 8.190 nan 0.000 0.427 331 V N 2.121 122.074 119.914 0.064 0.000 2.709 331 V HA 0.922 5.042 4.120 -0.000 0.000 0.308 331 V C -0.231 175.905 176.094 0.069 0.000 1.062 331 V CA -0.426 61.909 62.300 0.058 0.000 0.901 331 V CB 2.049 33.888 31.823 0.028 0.000 1.003 331 V HN 1.111 nan 8.190 nan 0.000 0.425 332 A N 5.770 128.605 122.820 0.025 0.000 2.359 332 A HA 0.966 5.286 4.320 -0.000 0.000 0.303 332 A C -1.032 176.506 177.584 -0.078 0.000 1.066 332 A CA -0.481 51.484 52.037 -0.119 0.000 0.730 332 A CB 1.325 20.243 19.000 -0.137 0.000 1.211 332 A HN 1.152 nan 8.150 nan 0.000 0.439 333 L N -0.161 121.008 121.223 -0.089 0.000 2.376 333 L HA 1.026 5.366 4.340 -0.000 0.000 0.258 333 L C -0.200 176.704 176.870 0.057 0.000 1.013 333 L CA -1.106 53.747 54.840 0.023 0.000 0.822 333 L CB 2.165 44.270 42.059 0.077 0.000 1.388 333 L HN 0.728 nan 8.230 nan 0.000 0.413 334 A N 1.653 124.554 122.820 0.134 0.000 2.274 334 A HA 0.722 5.042 4.320 -0.000 0.000 0.309 334 A C -0.976 176.768 177.584 0.266 0.000 1.226 334 A CA -0.342 51.763 52.037 0.113 0.000 0.853 334 A CB 0.255 19.297 19.000 0.070 0.000 1.146 334 A HN 0.828 nan 8.150 nan 0.000 0.518 335 Y N -0.613 119.739 120.300 0.088 0.000 2.662 335 Y HA 0.691 5.241 4.550 -0.000 0.000 0.335 335 Y C 0.979 176.897 175.900 0.030 0.000 1.066 335 Y CA -0.572 57.564 58.100 0.061 0.000 1.116 335 Y CB 1.065 39.546 38.460 0.034 0.000 1.308 335 Y HN 0.598 nan 8.280 nan 0.000 0.502 336 A N 1.172 124.109 122.820 0.195 0.000 1.908 336 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 336 A C 2.034 179.582 177.584 -0.060 0.000 1.181 336 A CA 2.190 54.262 52.037 0.059 0.000 0.627 336 A CB -1.720 17.346 19.000 0.109 0.000 0.818 336 A HN 1.204 nan 8.150 nan 0.000 0.445 337 G N -1.562 107.308 108.800 0.118 0.000 2.422 337 G HA2 0.325 4.285 3.960 -0.000 0.000 0.218 337 G HA3 0.325 4.285 3.960 -0.000 0.000 0.218 337 G C 0.854 175.444 174.900 -0.516 0.000 1.146 337 G CA 1.285 46.463 45.100 0.129 0.000 0.769 337 G HN 1.449 nan 8.290 nan 0.000 0.547 338 G N -1.925 105.936 108.800 -1.565 0.000 2.452 338 G HA2 0.342 4.302 3.960 -0.000 0.000 0.224 338 G HA3 0.342 4.302 3.960 -0.000 0.000 0.224 338 G C -1.691 172.667 174.900 -0.903 0.000 1.208 338 G CA -0.015 44.591 45.100 -0.823 0.000 0.946 338 G HN 0.487 nan 8.290 nan 0.000 0.481 339 V N 0.964 120.666 119.914 -0.354 0.000 2.427 339 V HA 0.655 4.775 4.120 -0.000 0.000 0.286 339 V C -0.318 175.711 176.094 -0.108 0.000 1.034 339 V CA -0.528 61.629 62.300 -0.239 0.000 0.893 339 V CB 1.262 32.926 31.823 -0.263 0.000 0.982 339 V HN 0.793 nan 8.190 nan 0.000 0.452 340 L N 5.747 126.946 121.223 -0.040 0.000 2.307 340 L HA 0.678 5.018 4.340 -0.000 0.000 0.284 340 L C -1.119 175.609 176.870 -0.236 0.000 1.023 340 L CA 0.131 54.979 54.840 0.015 0.000 0.810 340 L CB 1.141 43.285 42.059 0.142 0.000 1.231 340 L HN 0.433 nan 8.230 nan 0.000 0.423 341 F N 4.759 124.763 119.950 0.089 0.000 2.444 341 F HA 0.675 5.202 4.527 -0.000 0.000 0.342 341 F C -0.251 175.577 175.800 0.047 0.000 1.121 341 F CA -0.652 57.390 58.000 0.071 0.000 0.997 341 F CB 1.981 41.039 39.000 0.097 0.000 1.130 341 F HN 0.145 nan 8.300 nan 0.000 0.454 342 V N 2.906 122.940 119.914 0.200 0.000 2.525 342 V HA 0.853 4.973 4.120 -0.000 0.000 0.299 342 V C -0.634 175.523 176.094 0.105 0.000 1.034 342 V CA -0.842 61.532 62.300 0.123 0.000 0.863 342 V CB 1.516 33.377 31.823 0.064 0.000 0.999 342 V HN 0.891 nan 8.190 nan 0.000 0.423 343 A N 3.644 126.519 122.820 0.091 0.000 2.414 343 A HA 0.818 5.138 4.320 -0.000 0.000 0.306 343 A C -0.346 177.269 177.584 0.052 0.000 1.054 343 A CA -0.760 51.316 52.037 0.064 0.000 0.724 343 A CB 1.273 20.309 19.000 0.060 0.000 1.267 343 A HN 0.984 nan 8.150 nan 0.000 0.418 344 E N 1.639 121.863 120.200 0.039 0.000 2.257 344 E HA 0.393 4.743 4.350 -0.000 0.000 0.278 344 E C -0.686 175.938 176.600 0.041 0.000 1.049 344 E CA -0.456 55.964 56.400 0.034 0.000 0.876 344 E CB 0.678 30.393 29.700 0.025 0.000 1.035 344 E HN 0.382 nan 8.360 nan 0.000 0.419 345 N N 4.474 123.198 118.700 0.041 0.000 2.599 345 N HA 0.209 4.949 4.740 -0.000 0.000 0.283 345 N C -2.453 173.075 175.510 0.030 0.000 1.160 345 N CA -1.995 51.082 53.050 0.045 0.000 0.869 345 N CB 1.843 40.368 38.487 0.064 0.000 1.448 345 N HN 0.206 nan 8.380 nan 0.000 0.535 346 P HA -0.052 nan 4.420 nan 0.000 0.214 346 P C 0.278 177.580 177.300 0.003 0.000 1.162 346 P CA 0.733 63.839 63.100 0.010 0.000 0.874 346 P CB 0.110 31.813 31.700 0.004 0.000 0.784 347 S N -0.076 115.619 115.700 -0.008 0.000 2.554 347 S HA -0.085 4.385 4.470 -0.000 0.000 0.290 347 S C 1.254 175.850 174.600 -0.008 0.000 1.309 347 S CA 0.016 58.201 58.200 -0.025 0.000 1.047 347 S CB 0.172 63.332 63.200 -0.067 0.000 0.828 347 S HN 0.145 nan 8.310 nan 0.000 0.509 348 R N 1.471 121.965 120.500 -0.011 0.000 2.397 348 R HA 0.234 4.574 4.340 -0.000 0.000 0.241 348 R C 1.354 177.658 176.300 0.007 0.000 0.914 348 R CA 0.547 56.651 56.100 0.006 0.000 1.071 348 R CB -0.102 30.202 30.300 0.006 0.000 1.116 348 R HN 0.583 nan 8.270 nan 0.000 0.524 349 S N 0.020 115.710 115.700 -0.016 0.000 2.549 349 S HA 0.302 4.772 4.470 -0.000 0.000 0.225 349 S C 0.442 175.022 174.600 -0.034 0.000 1.039 349 S CA -0.641 57.550 58.200 -0.015 0.000 0.942 349 S CB 0.252 63.435 63.200 -0.028 0.000 0.881 349 S HN 0.100 nan 8.310 nan 0.000 0.503 350 L N 2.481 123.648 121.223 -0.094 0.000 2.282 350 L HA 0.549 4.889 4.340 -0.000 0.000 0.288 350 L C -0.499 176.387 176.870 0.027 0.000 1.033 350 L CA -0.424 54.292 54.840 -0.206 0.000 0.807 350 L CB 1.538 43.250 42.059 -0.579 0.000 1.209 350 L HN 0.217 nan 8.230 nan 0.000 0.423 351 Q N 2.853 122.815 119.800 0.270 0.000 2.337 351 Q HA 0.358 4.697 4.340 -0.000 0.000 0.266 351 Q C -0.361 175.961 176.000 0.538 0.000 1.023 351 Q CA -0.703 55.302 55.803 0.337 0.000 0.829 351 Q CB 2.879 31.769 28.738 0.253 0.000 1.306 351 Q HN 0.499 nan 8.270 nan 0.000 0.449 352 K N 1.079 121.702 120.400 0.372 0.000 2.354 352 K HA 0.315 4.635 4.320 -0.000 0.000 0.194 352 K C 0.174 176.850 176.600 0.128 0.000 1.038 352 K CA 0.431 56.868 56.287 0.249 0.000 1.052 352 K CB 0.790 33.326 32.500 0.060 0.000 0.861 352 K HN 0.480 nan 8.250 nan 0.000 0.535 353 I N 0.096 120.772 120.570 0.177 0.000 2.608 353 I HA 0.259 4.429 4.170 -0.000 0.000 0.295 353 I C -0.483 175.742 176.117 0.181 0.000 1.049 353 I CA -0.773 60.588 61.300 0.101 0.000 1.063 353 I CB 2.134 40.179 38.000 0.075 0.000 1.248 353 I HN -0.144 nan 8.210 nan 0.000 0.424 354 S N 3.741 119.484 115.700 0.073 0.000 2.611 354 S HA 0.289 4.759 4.470 -0.000 0.000 0.268 354 S C -1.657 172.523 174.600 -0.699 0.000 1.156 354 S CA -0.712 57.315 58.200 -0.288 0.000 0.817 354 S CB 1.991 65.109 63.200 -0.136 0.000 1.122 354 S HN 0.709 nan 8.310 nan 0.000 0.466 355 E N 2.023 121.565 120.200 -1.096 0.000 2.174 355 E HA 0.420 4.770 4.350 -0.000 0.000 0.282 355 E C 0.078 176.525 176.600 -0.254 0.000 0.992 355 E CA -0.536 55.410 56.400 -0.757 0.000 0.803 355 E CB 0.842 30.053 29.700 -0.815 0.000 1.090 355 E HN 0.676 nan 8.360 nan 0.000 0.396 356 L N 3.833 125.037 121.223 -0.030 0.000 2.316 356 L HA 0.197 4.537 4.340 -0.000 0.000 0.207 356 L C 0.243 177.255 176.870 0.237 0.000 1.070 356 L CA 0.358 55.244 54.840 0.078 0.000 0.820 356 L CB 0.227 42.380 42.059 0.157 0.000 0.992 356 L HN 0.601 nan 8.230 nan 0.000 0.466 357 Y N -1.007 119.313 120.300 0.033 0.000 2.967 357 Y HA 0.133 4.683 4.550 -0.000 0.000 0.311 357 Y C 0.490 176.431 175.900 0.069 0.000 1.555 357 Y CA -1.156 56.975 58.100 0.052 0.000 1.084 357 Y CB 0.543 39.047 38.460 0.073 0.000 1.508 357 Y HN -0.159 nan 8.280 nan 0.000 0.457 358 D N 0.053 120.364 120.400 -0.148 0.000 2.104 358 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 358 D C 1.163 177.496 176.300 0.056 0.000 0.994 358 D CA 1.609 55.570 54.000 -0.065 0.000 0.830 358 D CB 0.186 40.948 40.800 -0.064 0.000 0.959 358 D HN 0.269 nan 8.370 nan 0.000 0.452 359 R N 0.028 120.578 120.500 0.083 0.000 2.508 359 R HA 0.225 4.565 4.340 -0.000 0.000 0.300 359 R C 0.138 176.518 176.300 0.133 0.000 0.970 359 R CA -0.157 55.965 56.100 0.037 0.000 1.102 359 R CB 0.614 30.797 30.300 -0.194 0.000 1.246 359 R HN 0.149 nan 8.270 nan 0.000 0.539 360 V N -0.798 119.240 119.914 0.208 0.000 2.540 360 V HA 0.916 5.036 4.120 -0.000 0.000 0.302 360 V C -0.305 175.956 176.094 0.279 0.000 1.035 360 V CA -0.608 61.841 62.300 0.249 0.000 0.873 360 V CB 1.777 33.738 31.823 0.230 0.000 0.992 360 V HN 0.215 nan 8.190 nan 0.000 0.428 361 G N 4.353 113.368 108.800 0.357 0.000 2.667 361 G HA2 0.801 4.761 3.960 -0.000 0.000 0.310 361 G HA3 0.801 4.761 3.960 -0.000 0.000 0.310 361 G C -1.611 173.462 174.900 0.288 0.000 1.259 361 G CA -0.740 44.550 45.100 0.317 0.000 1.019 361 G HN 1.307 nan 8.290 nan 0.000 0.496 362 F N -0.035 119.816 119.950 -0.164 0.000 2.588 362 F HA 0.731 5.258 4.527 -0.000 0.000 0.314 362 F C -0.687 174.929 175.800 -0.306 0.000 1.134 362 F CA -1.021 56.904 58.000 -0.125 0.000 0.961 362 F CB 1.647 40.620 39.000 -0.044 0.000 1.239 362 F HN 0.821 nan 8.300 nan 0.000 0.448 363 A N 4.077 126.434 122.820 -0.772 0.000 2.449 363 A HA 1.004 5.324 4.320 -0.000 0.000 0.302 363 A C -1.692 175.359 177.584 -0.888 0.000 1.048 363 A CA -0.154 51.488 52.037 -0.657 0.000 0.708 363 A CB 1.374 20.242 19.000 -0.221 0.000 1.274 363 A HN 1.778 nan 8.150 nan 0.000 0.410 364 A N 0.465 122.795 122.820 -0.815 0.000 2.515 364 A HA 0.991 5.311 4.320 -0.000 0.000 0.296 364 A C -0.317 176.805 177.584 -0.770 0.000 1.094 364 A CA -0.052 51.491 52.037 -0.825 0.000 0.718 364 A CB 1.536 19.978 19.000 -0.930 0.000 1.307 364 A HN 2.506 nan 8.150 nan 0.000 0.408 365 A N -0.290 122.221 122.820 -0.514 0.000 2.413 365 A HA 1.010 5.330 4.320 -0.000 0.000 0.307 365 A C 0.371 177.879 177.584 -0.127 0.000 1.087 365 A CA 0.205 52.051 52.037 -0.318 0.000 0.750 365 A CB 1.260 20.177 19.000 -0.138 0.000 1.296 365 A HN 2.862 nan 8.150 nan 0.000 0.423 366 G N 0.449 109.288 108.800 0.065 0.000 2.255 366 G HA2 0.064 4.024 3.960 -0.000 0.000 0.216 366 G HA3 0.064 4.024 3.960 -0.000 0.000 0.216 366 G C -0.516 174.597 174.900 0.355 0.000 1.307 366 G CA -0.251 44.964 45.100 0.192 0.000 1.162 366 G HN 0.836 nan 8.290 nan 0.000 0.494 367 K N 0.534 121.099 120.400 0.275 0.000 2.312 367 K HA 0.449 4.769 4.320 -0.000 0.000 0.287 367 K C 1.138 177.790 176.600 0.086 0.000 1.062 367 K CA -0.380 56.005 56.287 0.164 0.000 0.934 367 K CB 0.385 32.899 32.500 0.023 0.000 1.027 367 K HN 0.398 nan 8.250 nan 0.000 0.478 368 F N 5.588 125.440 119.950 -0.162 0.000 2.026 368 F HA -0.335 4.192 4.527 -0.000 0.000 0.296 368 F C 2.094 177.490 175.800 -0.673 0.000 1.133 368 F CA 2.394 59.980 58.000 -0.689 0.000 1.188 368 F CB -0.279 38.506 39.000 -0.359 0.000 0.968 368 F HN 0.771 nan 8.300 nan 0.000 0.476 369 N N 0.477 119.007 118.700 -0.282 0.000 2.242 369 N HA -0.268 4.472 4.740 -0.000 0.000 0.191 369 N C 1.404 176.662 175.510 -0.420 0.000 1.005 369 N CA 2.160 55.015 53.050 -0.325 0.000 0.877 369 N CB -0.880 37.536 38.487 -0.118 0.000 0.983 369 N HN 0.594 nan 8.380 nan 0.000 0.439 370 E N 0.042 119.976 120.200 -0.443 0.000 2.042 370 E HA -0.045 4.305 4.350 -0.000 0.000 0.189 370 E C 1.892 178.395 176.600 -0.161 0.000 0.974 370 E CA 1.002 57.117 56.400 -0.474 0.000 0.806 370 E CB -0.321 28.913 29.700 -0.778 0.000 0.769 370 E HN 0.547 nan 8.360 nan 0.000 0.451 371 F N 1.535 121.419 119.950 -0.110 0.000 2.293 371 F HA -0.006 4.521 4.527 -0.000 0.000 0.300 371 F C 1.635 177.399 175.800 -0.061 0.000 1.086 371 F CA 1.169 59.176 58.000 0.012 0.000 1.375 371 F CB -0.579 38.453 39.000 0.055 0.000 1.045 371 F HN -0.095 nan 8.300 nan 0.000 0.516 372 D N 0.742 120.686 120.400 -0.760 0.000 2.084 372 D HA -0.240 4.400 4.640 -0.000 0.000 0.196 372 D C 2.055 178.185 176.300 -0.284 0.000 0.985 372 D CA 1.752 55.375 54.000 -0.628 0.000 0.826 372 D CB -0.368 39.700 40.800 -1.219 0.000 0.978 372 D HN 0.253 nan 8.370 nan 0.000 0.456 373 N N -0.357 118.198 118.700 -0.242 0.000 2.073 373 N HA -0.215 4.525 4.740 -0.000 0.000 0.199 373 N C 1.826 177.357 175.510 0.036 0.000 1.023 373 N CA 1.625 54.640 53.050 -0.058 0.000 0.880 373 N CB -0.380 38.125 38.487 0.029 0.000 1.052 373 N HN 0.281 nan 8.380 nan 0.000 0.449 374 L N -0.204 121.095 121.223 0.126 0.000 2.046 374 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 374 L C 2.670 179.627 176.870 0.144 0.000 1.077 374 L CA 1.145 56.118 54.840 0.221 0.000 0.747 374 L CB -0.499 41.730 42.059 0.283 0.000 0.896 374 L HN 0.301 nan 8.230 nan 0.000 0.432 375 R N 0.461 120.888 120.500 -0.122 0.000 2.103 375 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 375 R C 2.467 178.624 176.300 -0.240 0.000 1.142 375 R CA 1.578 57.353 56.100 -0.543 0.000 0.960 375 R CB -0.063 29.822 30.300 -0.692 0.000 0.858 375 R HN 0.317 nan 8.270 nan 0.000 0.439 376 R N -0.907 119.516 120.500 -0.130 0.000 2.066 376 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 376 R C 2.419 178.704 176.300 -0.026 0.000 1.131 376 R CA 1.282 57.337 56.100 -0.075 0.000 0.955 376 R CB -0.540 29.725 30.300 -0.058 0.000 0.851 376 R HN 0.375 nan 8.270 nan 0.000 0.432 377 G N 0.246 109.052 108.800 0.009 0.000 2.450 377 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 377 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 377 G C 1.444 176.348 174.900 0.007 0.000 1.130 377 G CA 0.902 46.017 45.100 0.024 0.000 0.760 377 G HN 0.458 nan 8.290 nan 0.000 0.557 378 G N 1.088 109.889 108.800 0.001 0.000 2.404 378 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.215 378 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.215 378 G C 1.759 176.673 174.900 0.023 0.000 1.174 378 G CA 0.743 45.801 45.100 -0.069 0.000 0.780 378 G HN 0.421 nan 8.290 nan 0.000 0.537 379 I N 0.125 120.697 120.570 0.003 0.000 2.163 379 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 379 I C 3.050 179.197 176.117 0.049 0.000 1.085 379 I CA 1.114 62.432 61.300 0.029 0.000 1.347 379 I CB -0.285 37.704 38.000 -0.017 0.000 1.044 379 I HN 0.145 nan 8.210 nan 0.000 0.408 380 Q N 0.325 120.146 119.800 0.035 0.000 2.029 380 Q HA -0.281 4.059 4.340 -0.000 0.000 0.209 380 Q C 2.218 178.248 176.000 0.050 0.000 0.999 380 Q CA 2.311 58.136 55.803 0.035 0.000 0.857 380 Q CB -0.685 28.075 28.738 0.035 0.000 0.926 380 Q HN 0.520 nan 8.270 nan 0.000 0.415 381 F N 0.613 120.515 119.950 -0.081 0.000 2.075 381 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 381 F C 2.177 177.910 175.800 -0.111 0.000 1.113 381 F CA 1.715 59.655 58.000 -0.100 0.000 1.218 381 F CB -0.450 38.457 39.000 -0.156 0.000 0.984 381 F HN 0.084 nan 8.300 nan 0.000 0.472 382 A N 0.202 123.027 122.820 0.007 0.000 1.865 382 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 382 A C 2.089 179.497 177.584 -0.293 0.000 1.191 382 A CA 2.150 54.043 52.037 -0.240 0.000 0.623 382 A CB -1.287 17.618 19.000 -0.158 0.000 0.826 382 A HN 0.490 nan 8.150 nan 0.000 0.444 383 D N -0.957 119.435 120.400 -0.013 0.000 2.149 383 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 383 D C 2.054 178.369 176.300 0.026 0.000 0.990 383 D CA 1.798 55.879 54.000 0.134 0.000 0.839 383 D CB -0.449 40.421 40.800 0.116 0.000 0.948 383 D HN 0.412 nan 8.370 nan 0.000 0.460 384 T N 1.044 115.548 114.554 -0.082 0.000 2.674 384 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 384 T C 1.950 176.594 174.700 -0.094 0.000 1.039 384 T CA 0.833 62.880 62.100 -0.089 0.000 1.150 384 T CB 0.124 68.902 68.868 -0.150 0.000 0.864 384 T HN 0.065 nan 8.240 nan 0.000 0.427 385 R N 0.692 121.021 120.500 -0.284 0.000 2.080 385 R HA -0.034 4.306 4.340 -0.000 0.000 0.236 385 R C 2.814 179.131 176.300 0.028 0.000 1.137 385 R CA 1.625 57.625 56.100 -0.166 0.000 0.943 385 R CB -1.419 28.619 30.300 -0.435 0.000 0.846 385 R HN 0.501 nan 8.270 nan 0.000 0.431 386 G N -0.253 108.526 108.800 -0.035 0.000 2.475 386 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 386 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 386 G C 1.387 176.398 174.900 0.184 0.000 1.125 386 G CA 0.715 45.894 45.100 0.132 0.000 0.755 386 G HN 0.359 nan 8.290 nan 0.000 0.565 387 Y N 1.472 121.787 120.300 0.026 0.000 2.286 387 Y HA 0.291 4.841 4.550 -0.000 0.000 0.293 387 Y C 2.770 178.626 175.900 -0.073 0.000 1.124 387 Y CA 0.814 58.908 58.100 -0.010 0.000 1.178 387 Y CB -0.119 38.326 38.460 -0.024 0.000 1.010 387 Y HN 0.212 nan 8.280 nan 0.000 0.536 388 A N -1.792 120.989 122.820 -0.066 0.000 2.169 388 A HA 0.084 4.404 4.320 -0.000 0.000 0.212 388 A C 0.512 177.680 177.584 -0.693 0.000 1.153 388 A CA 0.875 52.690 52.037 -0.371 0.000 0.756 388 A CB -0.437 18.351 19.000 -0.354 0.000 0.813 388 A HN 0.540 nan 8.150 nan 0.000 0.471 389 Y N -0.413 119.830 120.300 -0.094 0.000 2.473 389 Y HA 0.370 4.920 4.550 -0.000 0.000 0.094 389 Y C -0.331 175.532 175.900 -0.063 0.000 0.933 389 Y CA -0.321 57.732 58.100 -0.078 0.000 1.798 389 Y CB 0.053 38.472 38.460 -0.068 0.000 1.118 389 Y HN 0.275 nan 8.280 nan 0.000 0.223 390 D N -1.142 119.360 120.400 0.170 0.000 2.477 390 D HA 0.377 5.017 4.640 -0.000 0.000 0.234 390 D C 0.106 176.485 176.300 0.130 0.000 1.048 390 D CA -0.821 53.237 54.000 0.095 0.000 0.959 390 D CB 1.197 42.037 40.800 0.066 0.000 1.408 390 D HN 0.095 nan 8.370 nan 0.000 0.496 391 R N -0.519 120.072 120.500 0.152 0.000 2.241 391 R HA 0.009 4.349 4.340 -0.000 0.000 0.224 391 R C 1.187 177.653 176.300 0.278 0.000 1.101 391 R CA 0.768 57.033 56.100 0.275 0.000 0.995 391 R CB -0.032 30.417 30.300 0.248 0.000 0.870 391 R HN 0.356 nan 8.270 nan 0.000 0.463 392 R N -0.023 120.564 120.500 0.146 0.000 2.334 392 R HA -0.026 4.314 4.340 -0.000 0.000 0.220 392 R C 0.865 177.213 176.300 0.081 0.000 0.917 392 R CA 0.342 56.506 56.100 0.107 0.000 1.073 392 R CB 0.150 30.409 30.300 -0.068 0.000 1.056 392 R HN 0.177 nan 8.270 nan 0.000 0.506 393 D N -0.022 120.411 120.400 0.054 0.000 2.277 393 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 393 D C 0.014 176.293 176.300 -0.035 0.000 0.962 393 D CA 0.399 54.387 54.000 -0.020 0.000 0.865 393 D CB 0.470 41.227 40.800 -0.071 0.000 0.939 393 D HN -0.170 nan 8.370 nan 0.000 0.510 394 V N 1.525 121.421 119.914 -0.030 0.000 2.455 394 V HA 0.344 4.464 4.120 -0.000 0.000 0.273 394 V C 0.452 176.575 176.094 0.048 0.000 1.045 394 V CA 0.216 62.455 62.300 -0.101 0.000 0.976 394 V CB 0.697 32.226 31.823 -0.490 0.000 0.993 394 V HN 0.353 nan 8.190 nan 0.000 0.475 395 T N 1.179 115.752 114.554 0.033 0.000 2.903 395 T HA 0.556 4.906 4.350 -0.000 0.000 0.299 395 T C 1.126 175.845 174.700 0.031 0.000 1.093 395 T CA -0.032 62.107 62.100 0.065 0.000 1.002 395 T CB 1.814 70.713 68.868 0.050 0.000 1.127 395 T HN 0.595 nan 8.240 nan 0.000 0.488 396 G N 1.058 109.899 108.800 0.068 0.000 2.446 396 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 396 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 396 G C 1.515 176.258 174.900 -0.262 0.000 1.168 396 G CA 0.616 45.736 45.100 0.034 0.000 0.771 396 G HN 0.757 nan 8.290 nan 0.000 0.551 397 R N 0.529 120.877 120.500 -0.254 0.000 2.112 397 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 397 R C 2.560 178.674 176.300 -0.310 0.000 1.137 397 R CA 2.412 58.270 56.100 -0.403 0.000 0.944 397 R CB -0.864 29.384 30.300 -0.088 0.000 0.857 397 R HN 0.610 nan 8.270 nan 0.000 0.435 398 Q N 0.041 119.744 119.800 -0.161 0.000 1.993 398 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 398 Q C 2.485 178.372 176.000 -0.189 0.000 0.984 398 Q CA 1.779 57.510 55.803 -0.121 0.000 0.837 398 Q CB -0.168 28.553 28.738 -0.027 0.000 0.902 398 Q HN 0.384 nan 8.270 nan 0.000 0.423 399 L N 0.328 121.454 121.223 -0.161 0.000 2.013 399 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 399 L C 2.616 179.344 176.870 -0.237 0.000 1.073 399 L CA 1.234 55.926 54.840 -0.245 0.000 0.753 399 L CB -0.702 41.313 42.059 -0.074 0.000 0.890 399 L HN 0.370 nan 8.230 nan 0.000 0.432 400 A N 0.141 122.873 122.820 -0.147 0.000 1.873 400 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 400 A C 2.103 179.619 177.584 -0.114 0.000 1.193 400 A CA 2.293 54.280 52.037 -0.083 0.000 0.629 400 A CB -0.875 17.928 19.000 -0.328 0.000 0.826 400 A HN 0.509 nan 8.150 nan 0.000 0.447 401 N N 0.216 118.795 118.700 -0.202 0.000 2.091 401 N HA -0.159 4.581 4.740 -0.000 0.000 0.193 401 N C 1.629 177.021 175.510 -0.196 0.000 1.021 401 N CA 1.992 54.941 53.050 -0.170 0.000 0.862 401 N CB -0.534 37.851 38.487 -0.170 0.000 1.018 401 N HN 0.229 nan 8.380 nan 0.000 0.429 402 V N 0.195 119.910 119.914 -0.331 0.000 2.270 402 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 402 V C 1.885 177.787 176.094 -0.321 0.000 1.043 402 V CA 1.493 63.507 62.300 -0.477 0.000 1.014 402 V CB -0.871 30.375 31.823 -0.962 0.000 0.645 402 V HN 0.238 nan 8.190 nan 0.000 0.447 403 Y N 0.872 121.056 120.300 -0.194 0.000 2.193 403 Y HA -0.247 4.303 4.550 -0.000 0.000 0.285 403 Y C 2.530 178.373 175.900 -0.095 0.000 1.166 403 Y CA 1.143 59.180 58.100 -0.105 0.000 1.181 403 Y CB -1.249 37.190 38.460 -0.036 0.000 0.976 403 Y HN 0.204 nan 8.280 nan 0.000 0.520 404 A N -0.136 122.713 122.820 0.048 0.000 1.883 404 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 404 A C 2.143 179.707 177.584 -0.033 0.000 1.186 404 A CA 1.914 53.945 52.037 -0.011 0.000 0.624 404 A CB -0.760 18.215 19.000 -0.041 0.000 0.822 404 A HN 0.544 nan 8.150 nan 0.000 0.444 405 Q N -1.051 118.712 119.800 -0.061 0.000 2.291 405 Q HA -0.095 4.245 4.340 -0.000 0.000 0.205 405 Q C 1.990 177.958 176.000 -0.052 0.000 0.970 405 Q CA 1.617 57.382 55.803 -0.062 0.000 0.876 405 Q CB -0.220 28.467 28.738 -0.085 0.000 0.935 405 Q HN 0.712 nan 8.270 nan 0.000 0.455 406 T N 1.018 115.542 114.554 -0.051 0.000 2.814 406 T HA -0.004 4.346 4.350 -0.000 0.000 0.254 406 T C 1.900 176.569 174.700 -0.052 0.000 1.037 406 T CA 0.491 62.560 62.100 -0.051 0.000 1.143 406 T CB -0.140 68.708 68.868 -0.033 0.000 0.866 406 T HN 0.146 nan 8.240 nan 0.000 0.431 407 L N 0.931 122.143 121.223 -0.019 0.000 2.079 407 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 407 L C 2.962 179.851 176.870 0.032 0.000 1.081 407 L CA 1.395 56.228 54.840 -0.011 0.000 0.752 407 L CB -1.004 41.067 42.059 0.020 0.000 0.896 407 L HN 0.385 nan 8.230 nan 0.000 0.433 408 G N -0.967 107.837 108.800 0.008 0.000 2.446 408 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 408 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 408 G C 1.578 176.528 174.900 0.084 0.000 1.168 408 G CA 1.350 46.470 45.100 0.033 0.000 0.771 408 G HN 0.268 nan 8.290 nan 0.000 0.551 409 T N 1.186 115.759 114.554 0.030 0.000 2.708 409 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 409 T C 2.406 177.125 174.700 0.031 0.000 1.037 409 T CA 0.999 63.113 62.100 0.022 0.000 1.146 409 T CB -0.184 68.676 68.868 -0.014 0.000 0.865 409 T HN 0.235 nan 8.240 nan 0.000 0.435 410 I N 0.309 120.877 120.570 -0.003 0.000 2.163 410 I HA -0.177 3.993 4.170 -0.000 0.000 0.243 410 I C 2.108 178.272 176.117 0.078 0.000 1.085 410 I CA 1.475 62.759 61.300 -0.025 0.000 1.347 410 I CB -0.390 37.496 38.000 -0.190 0.000 1.044 410 I HN 0.178 nan 8.210 nan 0.000 0.408 411 F N 1.160 121.114 119.950 0.007 0.000 2.269 411 F HA -0.230 4.297 4.527 -0.000 0.000 0.301 411 F C 2.365 178.191 175.800 0.043 0.000 1.082 411 F CA 1.705 59.740 58.000 0.058 0.000 1.360 411 F CB -0.210 38.841 39.000 0.084 0.000 1.041 411 F HN -0.059 nan 8.300 nan 0.000 0.512 412 T N -0.745 113.879 114.554 0.116 0.000 2.925 412 T HA -0.024 4.326 4.350 -0.000 0.000 0.245 412 T C 1.557 176.243 174.700 -0.023 0.000 1.025 412 T CA 1.302 63.426 62.100 0.040 0.000 1.149 412 T CB 0.006 68.929 68.868 0.091 0.000 0.866 412 T HN 0.268 nan 8.240 nan 0.000 0.437 413 E N 0.066 120.263 120.200 -0.006 0.000 2.473 413 E HA 0.192 4.542 4.350 -0.000 0.000 0.204 413 E C 0.714 177.306 176.600 -0.014 0.000 0.994 413 E CA -0.049 56.345 56.400 -0.011 0.000 0.945 413 E CB 0.662 30.362 29.700 -0.001 0.000 0.990 413 E HN 0.443 nan 8.360 nan 0.000 0.493 414 Q N -0.252 119.540 119.800 -0.012 0.000 2.185 414 Q HA 0.397 4.737 4.340 -0.000 0.000 0.225 414 Q C 0.887 176.881 176.000 -0.010 0.000 0.983 414 Q CA -0.112 55.693 55.803 0.003 0.000 0.950 414 Q CB 1.296 30.054 28.738 0.033 0.000 1.176 414 Q HN 0.085 nan 8.270 nan 0.000 0.510 415 A N 0.916 123.740 122.820 0.008 0.000 1.897 415 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 415 A C 0.671 178.247 177.584 -0.013 0.000 1.181 415 A CA 1.261 53.294 52.037 -0.006 0.000 0.620 415 A CB 0.208 19.210 19.000 0.004 0.000 0.821 415 A HN 0.477 nan 8.150 nan 0.000 0.443 416 K N 0.343 120.757 120.400 0.024 0.000 2.427 416 K HA 0.400 4.720 4.320 -0.000 0.000 0.252 416 K C -3.144 173.519 176.600 0.104 0.000 0.931 416 K CA -2.423 53.882 56.287 0.031 0.000 0.793 416 K CB 2.080 34.601 32.500 0.035 0.000 1.211 416 K HN 0.015 nan 8.250 nan 0.000 0.426 417 P HA 0.012 nan 4.420 nan 0.000 0.271 417 P C -0.895 176.616 177.300 0.352 0.000 1.218 417 P CA -0.194 63.044 63.100 0.231 0.000 0.780 417 P CB 0.349 32.191 31.700 0.237 0.000 0.901 418 Y N 1.008 121.412 120.300 0.174 0.000 2.465 418 Y HA 0.028 4.578 4.550 -0.000 0.000 0.331 418 Y C 1.318 177.309 175.900 0.152 0.000 1.102 418 Y CA -0.065 58.119 58.100 0.141 0.000 1.358 418 Y CB 0.017 38.562 38.460 0.142 0.000 1.213 418 Y HN 0.380 nan 8.280 nan 0.000 0.525 419 E N 3.595 123.891 120.200 0.160 0.000 1.979 419 E HA 0.345 4.695 4.350 -0.000 0.000 0.285 419 E C -0.618 176.073 176.600 0.152 0.000 1.188 419 E CA -0.341 56.127 56.400 0.112 0.000 1.214 419 E CB -0.061 29.663 29.700 0.040 0.000 1.210 419 E HN 0.375 nan 8.360 nan 0.000 0.477 420 V N -1.314 118.732 119.914 0.219 0.000 3.181 420 V HA 0.636 4.756 4.120 -0.000 0.000 0.308 420 V C -0.968 175.211 176.094 0.141 0.000 1.214 420 V CA -1.133 61.281 62.300 0.190 0.000 1.053 420 V CB 2.461 34.435 31.823 0.253 0.000 1.069 420 V HN 0.309 nan 8.190 nan 0.000 0.441 421 E N 1.165 121.380 120.200 0.025 0.000 2.294 421 E HA 0.650 5.000 4.350 -0.000 0.000 0.272 421 E C -2.038 174.467 176.600 -0.158 0.000 0.896 421 E CA -0.559 55.823 56.400 -0.029 0.000 0.802 421 E CB 1.805 31.500 29.700 -0.008 0.000 1.267 421 E HN 0.744 nan 8.360 nan 0.000 0.406 422 L N 2.854 123.967 121.223 -0.184 0.000 2.334 422 L HA 0.596 4.936 4.340 -0.000 0.000 0.272 422 L C -0.731 175.990 176.870 -0.249 0.000 1.020 422 L CA -0.868 53.768 54.840 -0.340 0.000 0.812 422 L CB 1.712 43.543 42.059 -0.381 0.000 1.264 422 L HN 0.725 nan 8.230 nan 0.000 0.439 423 C N 2.666 121.775 119.300 -0.317 0.000 2.431 423 C HA 0.797 5.257 4.460 -0.000 0.000 0.321 423 C C -0.767 174.220 174.990 -0.005 0.000 1.202 423 C CA -0.537 58.430 59.018 -0.085 0.000 1.398 423 C CB 0.747 28.493 27.740 0.010 0.000 2.047 423 C HN 0.500 nan 8.230 nan 0.000 0.465 424 V N 5.833 125.845 119.914 0.162 0.000 2.370 424 V HA 0.783 4.903 4.120 -0.000 0.000 0.283 424 V C 0.541 176.853 176.094 0.363 0.000 1.023 424 V CA -0.046 62.423 62.300 0.282 0.000 0.857 424 V CB 1.328 33.318 31.823 0.279 0.000 0.985 424 V HN 1.129 nan 8.190 nan 0.000 0.443 425 A N 4.274 127.334 122.820 0.400 0.000 2.342 425 A HA 0.825 5.145 4.320 -0.000 0.000 0.323 425 A C -0.513 177.250 177.584 0.299 0.000 1.125 425 A CA -0.587 51.652 52.037 0.336 0.000 0.785 425 A CB 1.356 20.559 19.000 0.338 0.000 1.221 425 A HN 0.833 nan 8.150 nan 0.000 0.463 426 E N 1.639 121.973 120.200 0.224 0.000 2.277 426 E HA 0.697 5.047 4.350 -0.000 0.000 0.266 426 E C -1.708 174.946 176.600 0.090 0.000 0.901 426 E CA -0.546 55.956 56.400 0.171 0.000 0.782 426 E CB 2.104 31.911 29.700 0.178 0.000 1.228 426 E HN 0.469 nan 8.360 nan 0.000 0.424 427 V N 1.592 121.537 119.914 0.052 0.000 3.126 427 V HA 0.715 4.835 4.120 -0.000 0.000 0.314 427 V C -0.568 175.510 176.094 -0.026 0.000 1.138 427 V CA -0.375 61.927 62.300 0.002 0.000 1.034 427 V CB 1.957 33.780 31.823 0.000 0.000 1.075 427 V HN 0.931 nan 8.190 nan 0.000 0.442 428 A N 1.322 124.130 122.820 -0.020 0.000 2.386 428 A HA 0.497 4.817 4.320 -0.000 0.000 0.248 428 A C -0.244 177.341 177.584 0.002 0.000 1.082 428 A CA 0.080 52.123 52.037 0.012 0.000 0.789 428 A CB -0.208 18.803 19.000 0.018 0.000 1.025 428 A HN 0.960 nan 8.150 nan 0.000 0.490 429 H N -0.506 118.606 119.070 0.071 0.000 2.757 429 H HA 0.167 4.723 4.556 -0.000 0.000 0.370 429 H C 0.874 176.267 175.328 0.109 0.000 1.172 429 H CA 1.191 57.302 56.048 0.104 0.000 1.426 429 H CB 0.147 29.971 29.762 0.104 0.000 1.438 429 H HN 0.757 nan 8.280 nan 0.000 0.612 430 Y N 1.543 121.940 120.300 0.161 0.000 2.002 430 Y HA -0.329 4.221 4.550 -0.000 0.000 0.268 430 Y C 2.383 178.329 175.900 0.077 0.000 1.177 430 Y CA 2.398 60.554 58.100 0.092 0.000 1.111 430 Y CB -0.844 37.665 38.460 0.082 0.000 0.952 430 Y HN 0.758 nan 8.280 nan 0.000 0.491 431 G N 0.456 109.321 108.800 0.108 0.000 2.459 431 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 431 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 431 G C 0.660 175.522 174.900 -0.064 0.000 1.183 431 G CA 0.922 46.010 45.100 -0.020 0.000 0.776 431 G HN 0.628 nan 8.290 nan 0.000 0.552 432 E N 0.360 120.567 120.200 0.012 0.000 2.405 432 E HA 0.370 4.720 4.350 -0.000 0.000 0.253 432 E C -0.634 175.958 176.600 -0.012 0.000 1.257 432 E CA -0.130 56.276 56.400 0.010 0.000 0.960 432 E CB 0.293 30.022 29.700 0.048 0.000 1.077 432 E HN 0.190 nan 8.360 nan 0.000 0.512 433 T N -1.650 112.901 114.554 -0.005 0.000 2.824 433 T HA 0.596 4.946 4.350 -0.000 0.000 0.282 433 T C -0.504 174.196 174.700 0.000 0.000 0.993 433 T CA -0.976 61.116 62.100 -0.014 0.000 0.967 433 T CB 1.634 70.491 68.868 -0.019 0.000 0.960 433 T HN 0.612 nan 8.240 nan 0.000 0.441 434 K N 1.689 122.086 120.400 -0.004 0.000 2.597 434 K HA 0.476 4.796 4.320 -0.000 0.000 0.282 434 K C -1.492 175.098 176.600 -0.017 0.000 0.975 434 K CA -0.925 55.362 56.287 0.000 0.000 0.867 434 K CB 2.403 34.917 32.500 0.024 0.000 1.465 434 K HN 0.634 nan 8.250 nan 0.000 0.417 435 R N 2.766 123.252 120.500 -0.023 0.000 2.202 435 R HA 0.336 4.676 4.340 -0.000 0.000 0.334 435 R C -2.306 173.961 176.300 -0.054 0.000 1.036 435 R CA -1.699 54.374 56.100 -0.044 0.000 0.878 435 R CB 0.841 31.110 30.300 -0.052 0.000 1.067 435 R HN 0.365 nan 8.270 nan 0.000 0.457 436 P HA -0.120 nan 4.420 nan 0.000 0.261 436 P C -1.217 176.028 177.300 -0.092 0.000 1.165 436 P CA 0.681 63.741 63.100 -0.067 0.000 0.759 436 P CB 0.477 32.118 31.700 -0.097 0.000 0.772 437 E N 2.396 122.558 120.200 -0.062 0.000 2.166 437 E HA 0.491 4.841 4.350 -0.000 0.000 0.275 437 E C -0.760 175.730 176.600 -0.182 0.000 0.941 437 E CA -0.719 55.585 56.400 -0.161 0.000 0.784 437 E CB 0.967 30.613 29.700 -0.089 0.000 1.115 437 E HN 0.229 nan 8.360 nan 0.000 0.399 438 L N 2.922 123.930 121.223 -0.359 0.000 2.346 438 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 438 L C -1.144 175.458 176.870 -0.447 0.000 1.007 438 L CA -0.605 54.093 54.840 -0.237 0.000 0.818 438 L CB 0.703 42.657 42.059 -0.175 0.000 1.284 438 L HN 0.497 nan 8.230 nan 0.000 0.424 439 Y N 1.168 121.461 120.300 -0.012 0.000 2.442 439 Y HA 0.599 5.149 4.550 -0.000 0.000 0.344 439 Y C -0.252 175.627 175.900 -0.035 0.000 0.976 439 Y CA -0.814 57.272 58.100 -0.023 0.000 1.040 439 Y CB 1.982 40.445 38.460 0.006 0.000 1.228 439 Y HN 0.428 nan 8.280 nan 0.000 0.451 440 R N 3.824 124.370 120.500 0.076 0.000 2.310 440 R HA 0.655 4.995 4.340 -0.000 0.000 0.324 440 R C -1.913 174.386 176.300 -0.001 0.000 0.955 440 R CA -0.641 55.461 56.100 0.004 0.000 0.830 440 R CB 0.540 30.813 30.300 -0.045 0.000 1.154 440 R HN 0.727 nan 8.270 nan 0.000 0.458 441 I N 3.578 124.134 120.570 -0.023 0.000 2.377 441 I HA 0.275 4.445 4.170 -0.000 0.000 0.293 441 I C 0.675 176.742 176.117 -0.083 0.000 0.987 441 I CA -0.306 60.967 61.300 -0.045 0.000 1.185 441 I CB 2.014 40.006 38.000 -0.013 0.000 1.341 441 I HN 0.643 nan 8.210 nan 0.000 0.455 442 T N 1.191 115.660 114.554 -0.142 0.000 2.937 442 T HA 0.340 4.690 4.350 -0.000 0.000 0.283 442 T C 1.116 175.676 174.700 -0.233 0.000 1.012 442 T CA -0.465 61.512 62.100 -0.205 0.000 0.997 442 T CB 0.562 69.202 68.868 -0.380 0.000 1.136 442 T HN 0.587 nan 8.240 nan 0.000 0.551 443 Y N 0.434 120.710 120.300 -0.041 0.000 2.365 443 Y HA -0.079 4.471 4.550 -0.000 0.000 0.287 443 Y C 1.508 177.341 175.900 -0.113 0.000 1.162 443 Y CA 1.332 59.437 58.100 0.007 0.000 1.260 443 Y CB -1.056 37.454 38.460 0.083 0.000 0.976 443 Y HN 0.663 nan 8.280 nan 0.000 0.548 444 D N -1.303 118.726 120.400 -0.617 0.000 2.369 444 D HA 0.213 4.853 4.640 -0.000 0.000 0.211 444 D C 1.807 177.873 176.300 -0.391 0.000 1.077 444 D CA 0.437 53.962 54.000 -0.793 0.000 0.842 444 D CB 0.154 40.261 40.800 -1.154 0.000 0.947 444 D HN 0.478 nan 8.370 nan 0.000 0.509 445 G N -0.071 108.578 108.800 -0.251 0.000 2.194 445 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.236 445 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.236 445 G C 0.282 175.092 174.900 -0.149 0.000 0.987 445 G CA 0.112 45.125 45.100 -0.145 0.000 0.635 445 G HN 0.370 nan 8.290 nan 0.000 0.520 446 S N 0.399 115.969 115.700 -0.217 0.000 2.533 446 S HA 0.502 4.972 4.470 -0.000 0.000 0.282 446 S C 0.209 174.735 174.600 -0.123 0.000 1.304 446 S CA 0.445 58.542 58.200 -0.172 0.000 1.063 446 S CB 1.240 64.309 63.200 -0.219 0.000 0.881 446 S HN 0.910 nan 8.310 nan 0.000 0.493 447 I N 2.558 123.084 120.570 -0.073 0.000 2.418 447 I HA 0.706 4.876 4.170 -0.000 0.000 0.287 447 I C -0.439 175.677 176.117 -0.002 0.000 1.008 447 I CA -0.691 60.594 61.300 -0.023 0.000 1.104 447 I CB 0.986 38.987 38.000 0.001 0.000 1.264 447 I HN 0.650 nan 8.210 nan 0.000 0.438 448 A N 5.709 128.530 122.820 0.000 0.000 2.337 448 A HA 0.629 4.949 4.320 -0.000 0.000 0.331 448 A C -1.136 176.440 177.584 -0.013 0.000 1.137 448 A CA -0.547 51.476 52.037 -0.024 0.000 0.807 448 A CB 1.020 19.980 19.000 -0.067 0.000 1.250 448 A HN 0.752 nan 8.150 nan 0.000 0.468 449 D N 2.092 122.439 120.400 -0.088 0.000 2.408 449 D HA 0.217 4.857 4.640 -0.000 0.000 0.261 449 D C -0.624 175.509 176.300 -0.279 0.000 1.190 449 D CA -0.236 53.610 54.000 -0.256 0.000 0.910 449 D CB 0.501 41.062 40.800 -0.399 0.000 1.097 449 D HN 0.533 nan 8.370 nan 0.000 0.522 450 E N 2.072 122.101 120.200 -0.286 0.000 2.374 450 E HA 0.195 4.545 4.350 -0.000 0.000 0.260 450 E C -1.701 174.693 176.600 -0.343 0.000 1.101 450 E CA -1.587 54.629 56.400 -0.306 0.000 0.907 450 E CB 1.258 30.746 29.700 -0.354 0.000 1.014 450 E HN 0.302 nan 8.360 nan 0.000 0.427 451 P HA 0.135 nan 4.420 nan 0.000 0.251 451 P C 0.274 177.262 177.300 -0.519 0.000 1.198 451 P CA 0.751 63.581 63.100 -0.450 0.000 0.847 451 P CB 0.521 31.908 31.700 -0.522 0.000 1.082 452 H N -1.327 117.607 119.070 -0.225 0.000 2.326 452 H HA 0.346 4.902 4.556 -0.000 0.000 0.272 452 H C 0.389 175.590 175.328 -0.213 0.000 0.949 452 H CA 0.245 56.195 56.048 -0.163 0.000 1.175 452 H CB 0.277 29.967 29.762 -0.119 0.000 1.462 452 H HN 0.046 nan 8.280 nan 0.000 0.514 453 F N -1.454 118.351 119.950 -0.242 0.000 2.685 453 F HA 0.710 5.237 4.527 -0.000 0.000 0.315 453 F C -1.659 174.042 175.800 -0.165 0.000 1.126 453 F CA -1.426 56.425 58.000 -0.248 0.000 0.950 453 F CB 1.355 40.147 39.000 -0.348 0.000 1.360 453 F HN -0.293 nan 8.300 nan 0.000 0.469 454 V N 1.746 121.694 119.914 0.057 0.000 2.808 454 V HA 0.685 4.805 4.120 -0.000 0.000 0.308 454 V C -1.186 174.960 176.094 0.087 0.000 1.099 454 V CA -0.760 61.537 62.300 -0.005 0.000 0.920 454 V CB 2.045 33.840 31.823 -0.047 0.000 1.014 454 V HN 0.806 nan 8.190 nan 0.000 0.425 455 V N 5.466 125.425 119.914 0.075 0.000 2.588 455 V HA 0.658 4.778 4.120 -0.000 0.000 0.304 455 V C -0.362 175.747 176.094 0.025 0.000 1.042 455 V CA -0.427 61.913 62.300 0.066 0.000 0.877 455 V CB 1.855 33.735 31.823 0.094 0.000 0.996 455 V HN 0.879 nan 8.190 nan 0.000 0.425 456 M N 2.611 122.217 119.600 0.009 0.000 2.501 456 M HA 0.790 5.270 4.480 -0.000 0.000 0.293 456 M C 0.262 176.557 176.300 -0.008 0.000 1.192 456 M CA -0.238 55.056 55.300 -0.010 0.000 0.886 456 M CB 2.438 35.008 32.600 -0.049 0.000 1.710 456 M HN 0.997 nan 8.290 nan 0.000 0.457 457 G N 0.931 109.733 108.800 0.003 0.000 2.785 457 G HA2 0.287 4.247 3.960 -0.000 0.000 0.685 457 G HA3 0.287 4.247 3.960 -0.000 0.000 0.685 457 G C 0.143 175.053 174.900 0.016 0.000 1.480 457 G CA -0.107 44.999 45.100 0.009 0.000 0.915 457 G HN 1.647 nan 8.290 nan 0.000 0.576 458 G N -0.477 108.336 108.800 0.021 0.000 2.564 458 G HA2 0.263 4.223 3.960 -0.000 0.000 0.273 458 G HA3 0.263 4.223 3.960 -0.000 0.000 0.273 458 G C 0.802 175.714 174.900 0.020 0.000 1.242 458 G CA 1.411 46.523 45.100 0.020 0.000 0.951 458 G HN 2.892 nan 8.290 nan 0.000 0.564 459 T N -2.211 112.354 114.554 0.018 0.000 2.794 459 T HA 0.549 4.899 4.350 -0.000 0.000 0.304 459 T C 1.565 176.277 174.700 0.019 0.000 0.973 459 T CA 0.875 62.986 62.100 0.018 0.000 0.972 459 T CB 0.956 69.833 68.868 0.014 0.000 0.952 459 T HN 1.700 nan 8.240 nan 0.000 0.509 460 T N 1.036 115.604 114.554 0.024 0.000 2.896 460 T HA -0.028 4.322 4.350 -0.000 0.000 0.263 460 T C 1.498 176.216 174.700 0.030 0.000 1.050 460 T CA 0.521 62.638 62.100 0.028 0.000 1.140 460 T CB -0.326 68.562 68.868 0.033 0.000 0.877 460 T HN 0.507 nan 8.240 nan 0.000 0.457 461 E N 2.556 122.772 120.200 0.027 0.000 2.049 461 E HA -0.041 4.309 4.350 -0.000 0.000 0.198 461 E C -0.399 176.213 176.600 0.019 0.000 1.007 461 E CA 1.731 58.147 56.400 0.027 0.000 0.809 461 E CB -1.530 28.183 29.700 0.022 0.000 0.749 461 E HN 0.470 nan 8.360 nan 0.000 0.450 462 P HA -0.132 nan 4.420 nan 0.000 0.218 462 P C 1.007 178.303 177.300 -0.007 0.000 1.148 462 P CA 1.240 64.342 63.100 0.003 0.000 0.822 462 P CB 0.026 31.727 31.700 0.002 0.000 0.784 463 I N -1.445 119.123 120.570 -0.003 0.000 2.494 463 I HA -0.047 4.123 4.170 -0.000 0.000 0.250 463 I C 2.338 178.434 176.117 -0.036 0.000 1.112 463 I CA 0.893 62.181 61.300 -0.021 0.000 1.438 463 I CB -0.906 37.089 38.000 -0.008 0.000 1.111 463 I HN -0.138 nan 8.210 nan 0.000 0.431 464 A N 1.669 124.502 122.820 0.022 0.000 1.902 464 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 464 A C 2.043 179.647 177.584 0.033 0.000 1.181 464 A CA 2.028 54.119 52.037 0.090 0.000 0.623 464 A CB -0.677 18.411 19.000 0.147 0.000 0.818 464 A HN 0.396 nan 8.150 nan 0.000 0.443 465 N N 0.616 119.326 118.700 0.017 0.000 2.106 465 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 465 N C 1.890 177.378 175.510 -0.038 0.000 1.029 465 N CA 1.657 54.709 53.050 0.004 0.000 0.848 465 N CB -0.772 37.720 38.487 0.008 0.000 1.007 465 N HN 0.449 nan 8.380 nan 0.000 0.423 466 A N 1.356 124.143 122.820 -0.055 0.000 1.917 466 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 466 A C 2.340 179.848 177.584 -0.127 0.000 1.182 466 A CA 1.196 53.189 52.037 -0.073 0.000 0.633 466 A CB -0.829 18.132 19.000 -0.065 0.000 0.819 466 A HN 0.235 nan 8.150 nan 0.000 0.448 467 L N -1.293 119.787 121.223 -0.238 0.000 2.044 467 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 467 L C 2.561 179.231 176.870 -0.333 0.000 1.075 467 L CA 1.670 56.250 54.840 -0.433 0.000 0.747 467 L CB -0.544 40.911 42.059 -1.006 0.000 0.903 467 L HN 0.345 nan 8.230 nan 0.000 0.435 468 K N 0.249 120.516 120.400 -0.223 0.000 2.127 468 K HA -0.284 4.036 4.320 -0.000 0.000 0.212 468 K C 1.958 178.570 176.600 0.019 0.000 1.050 468 K CA 2.454 58.750 56.287 0.015 0.000 0.929 468 K CB -0.156 32.397 32.500 0.088 0.000 0.715 468 K HN 0.564 nan 8.250 nan 0.000 0.457 469 E N -0.315 119.875 120.200 -0.017 0.000 2.140 469 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 469 E C 1.491 178.081 176.600 -0.017 0.000 0.973 469 E CA 1.163 57.558 56.400 -0.009 0.000 0.829 469 E CB 0.050 29.742 29.700 -0.014 0.000 0.781 469 E HN 0.188 nan 8.360 nan 0.000 0.466 470 S N -0.373 115.308 115.700 -0.032 0.000 2.605 470 S HA 0.006 4.476 4.470 -0.000 0.000 0.217 470 S C 0.000 174.595 174.600 -0.009 0.000 0.958 470 S CA -0.719 57.462 58.200 -0.032 0.000 0.919 470 S CB -0.471 62.703 63.200 -0.044 0.000 0.780 470 S HN 0.372 nan 8.310 nan 0.000 0.507 471 Y N 2.800 123.017 120.300 -0.139 0.000 2.425 471 Y HA 0.596 5.146 4.550 -0.000 0.000 0.347 471 Y C -0.097 175.751 175.900 -0.086 0.000 0.976 471 Y CA -1.525 56.493 58.100 -0.136 0.000 1.190 471 Y CB 0.195 38.542 38.460 -0.189 0.000 1.136 471 Y HN 0.290 nan 8.280 nan 0.000 0.517 472 A N 6.532 128.981 122.820 -0.618 0.000 2.271 472 A HA 0.429 4.749 4.320 -0.000 0.000 0.317 472 A C -0.415 176.699 177.584 -0.784 0.000 1.245 472 A CA -0.853 50.854 52.037 -0.551 0.000 0.857 472 A CB 0.117 18.959 19.000 -0.264 0.000 1.175 472 A HN 0.851 nan 8.150 nan 0.000 0.512 473 E N 2.544 122.354 120.200 -0.650 0.000 2.404 473 E HA 0.198 4.548 4.350 -0.000 0.000 0.261 473 E C -0.405 176.110 176.600 -0.141 0.000 1.074 473 E CA -0.309 55.876 56.400 -0.358 0.000 0.917 473 E CB 0.136 29.785 29.700 -0.084 0.000 0.965 473 E HN 0.534 nan 8.360 nan 0.000 0.433 474 N N -0.408 118.282 118.700 -0.018 0.000 2.747 474 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 474 N C -0.889 174.636 175.510 0.026 0.000 1.107 474 N CA 1.093 54.158 53.050 0.025 0.000 0.707 474 N CB -1.801 36.689 38.487 0.005 0.000 1.054 474 N HN 0.718 nan 8.380 nan 0.000 0.555 475 A N -0.461 122.373 122.820 0.023 0.000 2.366 475 A HA 0.544 4.864 4.320 -0.000 0.000 0.249 475 A C 0.955 178.565 177.584 0.044 0.000 1.084 475 A CA 0.269 52.306 52.037 -0.000 0.000 0.794 475 A CB 0.558 19.534 19.000 -0.041 0.000 1.034 475 A HN 0.338 nan 8.150 nan 0.000 0.491 476 S N -0.294 115.393 115.700 -0.023 0.000 2.584 476 S HA 0.149 4.619 4.470 -0.000 0.000 0.270 476 S C 1.262 175.743 174.600 -0.199 0.000 1.346 476 S CA -0.102 58.065 58.200 -0.056 0.000 1.018 476 S CB 0.195 63.361 63.200 -0.057 0.000 0.899 476 S HN 1.089 nan 8.310 nan 0.000 0.542 477 L N 4.563 125.584 121.223 -0.336 0.000 2.017 477 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 477 L C 2.363 179.028 176.870 -0.341 0.000 1.073 477 L CA 2.387 56.844 54.840 -0.638 0.000 0.745 477 L CB -1.523 40.202 42.059 -0.557 0.000 0.894 477 L HN 0.862 nan 8.230 nan 0.000 0.432 478 T N -0.186 114.250 114.554 -0.197 0.000 2.746 478 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 478 T C 1.381 176.017 174.700 -0.107 0.000 1.039 478 T CA 1.581 63.605 62.100 -0.126 0.000 1.142 478 T CB -0.422 68.397 68.868 -0.083 0.000 0.866 478 T HN 0.440 nan 8.240 nan 0.000 0.444 479 D N 1.632 121.970 120.400 -0.103 0.000 2.117 479 D HA 0.000 4.640 4.640 -0.000 0.000 0.197 479 D C 2.296 178.552 176.300 -0.074 0.000 0.987 479 D CA 1.170 55.124 54.000 -0.077 0.000 0.829 479 D CB -0.548 40.211 40.800 -0.068 0.000 0.961 479 D HN 0.413 nan 8.370 nan 0.000 0.460 480 A N 0.539 123.299 122.820 -0.099 0.000 1.902 480 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 480 A C 2.070 179.620 177.584 -0.056 0.000 1.181 480 A CA 1.016 53.019 52.037 -0.057 0.000 0.623 480 A CB -0.743 18.212 19.000 -0.075 0.000 0.818 480 A HN 0.248 nan 8.150 nan 0.000 0.443 481 L N -0.017 121.149 121.223 -0.096 0.000 2.046 481 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 481 L C 2.398 179.242 176.870 -0.043 0.000 1.077 481 L CA 1.930 56.730 54.840 -0.065 0.000 0.747 481 L CB -0.617 41.395 42.059 -0.077 0.000 0.896 481 L HN 0.350 nan 8.230 nan 0.000 0.432 482 R N -0.462 120.009 120.500 -0.048 0.000 2.081 482 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 482 R C 2.287 178.567 176.300 -0.033 0.000 1.131 482 R CA 1.894 57.972 56.100 -0.038 0.000 0.960 482 R CB -0.529 29.747 30.300 -0.040 0.000 0.856 482 R HN 0.425 nan 8.270 nan 0.000 0.436 483 I N 0.621 121.172 120.570 -0.033 0.000 2.226 483 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 483 I C 2.633 178.728 176.117 -0.037 0.000 1.100 483 I CA 1.229 62.511 61.300 -0.030 0.000 1.374 483 I CB -0.487 37.507 38.000 -0.010 0.000 1.057 483 I HN 0.188 nan 8.210 nan 0.000 0.413 484 A N 0.600 123.402 122.820 -0.029 0.000 1.902 484 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 484 A C 2.435 180.003 177.584 -0.026 0.000 1.181 484 A CA 1.665 53.684 52.037 -0.031 0.000 0.623 484 A CB -0.917 18.075 19.000 -0.012 0.000 0.818 484 A HN 0.241 nan 8.150 nan 0.000 0.443 485 V N -0.133 119.768 119.914 -0.021 0.000 2.343 485 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 485 V C 3.036 179.118 176.094 -0.020 0.000 1.051 485 V CA 1.876 64.166 62.300 -0.016 0.000 1.036 485 V CB -1.241 30.574 31.823 -0.015 0.000 0.654 485 V HN 0.614 nan 8.190 nan 0.000 0.451 486 A N 0.044 122.848 122.820 -0.027 0.000 1.902 486 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 486 A C 2.370 179.933 177.584 -0.034 0.000 1.181 486 A CA 2.048 54.068 52.037 -0.029 0.000 0.623 486 A CB -0.693 18.287 19.000 -0.033 0.000 0.818 486 A HN 0.572 nan 8.150 nan 0.000 0.443 487 A N -0.809 121.983 122.820 -0.047 0.000 2.014 487 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 487 A C 2.068 179.629 177.584 -0.037 0.000 1.163 487 A CA 1.018 53.020 52.037 -0.057 0.000 0.652 487 A CB -0.399 18.541 19.000 -0.100 0.000 0.808 487 A HN 0.451 nan 8.150 nan 0.000 0.449 488 L N -0.864 120.344 121.223 -0.026 0.000 2.217 488 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 488 L C 2.723 179.588 176.870 -0.008 0.000 1.107 488 L CA 0.678 55.511 54.840 -0.012 0.000 0.783 488 L CB -0.396 41.661 42.059 -0.004 0.000 0.919 488 L HN 0.416 nan 8.230 nan 0.000 0.442 489 R N 0.413 120.906 120.500 -0.011 0.000 2.096 489 R HA -0.118 4.222 4.340 -0.000 0.000 0.240 489 R C 1.367 177.662 176.300 -0.007 0.000 1.139 489 R CA 0.909 57.004 56.100 -0.008 0.000 0.952 489 R CB -0.688 29.605 30.300 -0.011 0.000 0.854 489 R HN 0.303 nan 8.270 nan 0.000 0.436 506 A N 0.282 123.108 122.820 0.010 0.000 2.470 506 A HA 0.642 4.962 4.320 -0.000 0.000 0.251 506 A C 1.382 178.975 177.584 0.014 0.000 1.245 506 A CA 0.891 52.935 52.037 0.012 0.000 0.932 506 A CB 0.220 19.225 19.000 0.010 0.000 1.037 506 A HN 0.579 nan 8.150 nan 0.000 0.522 507 S N 0.208 115.917 115.700 0.014 0.000 2.583 507 S HA 0.435 4.905 4.470 -0.000 0.000 0.239 507 S C -0.031 174.583 174.600 0.023 0.000 0.966 507 S CA -0.042 58.168 58.200 0.017 0.000 0.973 507 S CB -0.332 62.876 63.200 0.013 0.000 0.794 507 S HN 0.444 nan 8.310 nan 0.000 0.463 508 L N 1.462 122.701 121.223 0.026 0.000 2.362 508 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 508 L C -0.248 176.650 176.870 0.045 0.000 1.002 508 L CA -0.447 54.413 54.840 0.034 0.000 0.818 508 L CB 2.292 44.367 42.059 0.027 0.000 1.298 508 L HN 0.091 nan 8.230 nan 0.000 0.420 509 E N 2.297 122.533 120.200 0.060 0.000 2.129 509 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 509 E C -1.679 174.974 176.600 0.088 0.000 0.900 509 E CA -0.502 55.945 56.400 0.078 0.000 0.755 509 E CB 1.933 31.691 29.700 0.096 0.000 1.117 509 E HN 0.277 nan 8.360 nan 0.000 0.410 510 V N 2.522 122.483 119.914 0.079 0.000 2.735 510 V HA 0.881 5.001 4.120 -0.000 0.000 0.310 510 V C -0.577 175.554 176.094 0.062 0.000 1.061 510 V CA -0.553 61.795 62.300 0.080 0.000 0.913 510 V CB 1.641 33.492 31.823 0.046 0.000 1.005 510 V HN 0.811 nan 8.190 nan 0.000 0.428 511 A N 3.240 126.109 122.820 0.081 0.000 2.612 511 A HA 0.970 5.290 4.320 -0.000 0.000 0.293 511 A C -1.151 176.468 177.584 0.059 0.000 1.075 511 A CA -0.291 51.713 52.037 -0.055 0.000 0.680 511 A CB 2.149 21.022 19.000 -0.212 0.000 1.279 511 A HN 1.799 nan 8.150 nan 0.000 0.411 512 V N -1.514 118.356 119.914 -0.072 0.000 3.078 512 V HA 0.881 5.001 4.120 -0.000 0.000 0.311 512 V C -1.427 174.699 176.094 0.054 0.000 1.138 512 V CA -0.957 61.400 62.300 0.096 0.000 1.007 512 V CB 1.717 33.625 31.823 0.141 0.000 1.045 512 V HN 0.910 nan 8.190 nan 0.000 0.432 513 L N 2.745 124.069 121.223 0.168 0.000 2.265 513 L HA 0.652 4.992 4.340 -0.000 0.000 0.289 513 L C -0.542 176.382 176.870 0.091 0.000 1.033 513 L CA 0.358 55.304 54.840 0.177 0.000 0.814 513 L CB 0.730 42.927 42.059 0.230 0.000 1.203 513 L HN 0.933 nan 8.230 nan 0.000 0.423 514 D N 2.842 123.297 120.400 0.091 0.000 2.329 514 D HA 0.425 5.065 4.640 -0.000 0.000 0.232 514 D C 0.811 177.152 176.300 0.070 0.000 1.088 514 D CA -0.038 54.011 54.000 0.081 0.000 0.835 514 D CB 1.925 42.783 40.800 0.098 0.000 1.078 514 D HN 0.584 nan 8.370 nan 0.000 0.495 515 A N 4.193 127.027 122.820 0.024 0.000 2.019 515 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 515 A C 1.929 179.552 177.584 0.064 0.000 1.164 515 A CA 1.160 53.208 52.037 0.018 0.000 0.644 515 A CB -0.420 18.554 19.000 -0.044 0.000 0.805 515 A HN 0.617 nan 8.150 nan 0.000 0.449 516 N N -0.273 118.475 118.700 0.080 0.000 2.223 516 N HA -0.079 4.661 4.740 -0.000 0.000 0.185 516 N C 0.797 176.492 175.510 0.308 0.000 1.016 516 N CA 0.476 53.605 53.050 0.131 0.000 0.863 516 N CB -0.290 38.263 38.487 0.111 0.000 0.983 516 N HN 0.438 nan 8.380 nan 0.000 0.429 517 R N 0.265 120.900 120.500 0.226 0.000 2.623 517 R HA -0.003 4.337 4.340 -0.000 0.000 0.271 517 R C -1.518 174.917 176.300 0.224 0.000 1.043 517 R CA -1.036 55.177 56.100 0.188 0.000 1.083 517 R CB 0.392 30.762 30.300 0.117 0.000 0.974 517 R HN 0.224 nan 8.270 nan 0.000 0.436 518 P HA -0.135 nan 4.420 nan 0.000 0.215 518 P C 0.596 177.878 177.300 -0.030 0.000 1.157 518 P CA 1.409 64.344 63.100 -0.276 0.000 0.863 518 P CB 0.277 31.771 31.700 -0.343 0.000 0.787 519 R N -2.067 118.438 120.500 0.008 0.000 3.007 519 R HA 0.228 4.568 4.340 -0.000 0.000 0.162 519 R C 0.326 176.654 176.300 0.045 0.000 1.083 519 R CA -0.217 55.905 56.100 0.038 0.000 1.093 519 R CB 0.544 30.848 30.300 0.006 0.000 1.305 519 R HN -0.165 nan 8.270 nan 0.000 0.511 520 R N 1.469 121.991 120.500 0.036 0.000 2.309 520 R HA 0.193 4.533 4.340 -0.000 0.000 0.331 520 R C 0.291 176.656 176.300 0.108 0.000 1.116 520 R CA 0.282 56.417 56.100 0.059 0.000 0.970 520 R CB 1.428 31.759 30.300 0.052 0.000 1.024 520 R HN 0.396 nan 8.270 nan 0.000 0.472 521 A N 4.470 127.369 122.820 0.133 0.000 2.016 521 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 521 A C 0.683 178.384 177.584 0.196 0.000 1.162 521 A CA 0.243 52.369 52.037 0.148 0.000 0.662 521 A CB -0.013 19.067 19.000 0.132 0.000 0.812 521 A HN 0.616 nan 8.150 nan 0.000 0.450 522 F N 1.096 121.103 119.950 0.095 0.000 2.538 522 F HA 0.404 4.931 4.527 -0.000 0.000 0.371 522 F C 0.773 176.631 175.800 0.098 0.000 1.087 522 F CA 0.303 58.370 58.000 0.113 0.000 1.250 522 F CB 0.363 39.419 39.000 0.093 0.000 1.110 522 F HN 0.120 nan 8.300 nan 0.000 0.570 523 R N 6.404 126.659 120.500 -0.409 0.000 2.508 523 R HA 0.305 4.645 4.340 -0.000 0.000 0.283 523 R C -1.242 174.848 176.300 -0.351 0.000 1.120 523 R CA -0.788 55.188 56.100 -0.208 0.000 0.958 523 R CB 1.341 31.606 30.300 -0.059 0.000 1.215 523 R HN 0.776 nan 8.270 nan 0.000 0.427 524 R N 4.432 124.824 120.500 -0.179 0.000 2.410 524 R HA 0.454 4.794 4.340 -0.000 0.000 0.288 524 R C 0.049 176.328 176.300 -0.036 0.000 1.051 524 R CA -0.426 55.612 56.100 -0.103 0.000 1.021 524 R CB 1.052 31.380 30.300 0.047 0.000 1.032 524 R HN 0.419 nan 8.270 nan 0.000 0.481 525 I N 2.132 122.689 120.570 -0.021 0.000 2.339 525 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 525 I C -0.200 175.924 176.117 0.012 0.000 0.994 525 I CA -0.369 60.928 61.300 -0.005 0.000 1.191 525 I CB 1.799 39.793 38.000 -0.010 0.000 1.343 525 I HN 0.560 nan 8.210 nan 0.000 0.458 526 T N 2.944 117.507 114.554 0.014 0.000 2.883 526 T HA 0.671 5.021 4.350 -0.000 0.000 0.301 526 T C 0.392 175.101 174.700 0.015 0.000 1.158 526 T CA 0.178 62.289 62.100 0.019 0.000 1.007 526 T CB 1.952 70.837 68.868 0.028 0.000 1.186 526 T HN 1.039 nan 8.240 nan 0.000 0.499 527 G N 2.179 110.987 108.800 0.015 0.000 2.591 527 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.298 527 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.298 527 G C 1.396 176.300 174.900 0.007 0.000 1.195 527 G CA 1.384 46.491 45.100 0.011 0.000 0.989 527 G HN 1.501 nan 8.290 nan 0.000 0.551 528 S N 0.523 116.226 115.700 0.006 0.000 2.368 528 S HA 0.119 4.589 4.470 -0.000 0.000 0.225 528 S C 2.716 177.316 174.600 0.000 0.000 1.030 528 S CA 2.631 60.833 58.200 0.003 0.000 0.999 528 S CB -0.810 62.392 63.200 0.003 0.000 0.844 528 S HN 2.024 nan 8.310 nan 0.000 0.459 529 A N 1.949 124.769 122.820 0.001 0.000 1.902 529 A HA 0.127 4.447 4.320 -0.000 0.000 0.217 529 A C 2.238 179.818 177.584 -0.006 0.000 1.181 529 A CA 1.337 53.373 52.037 -0.002 0.000 0.623 529 A CB -0.854 18.146 19.000 -0.000 0.000 0.818 529 A HN 0.519 nan 8.150 nan 0.000 0.443 530 L N -0.897 120.324 121.223 -0.003 0.000 2.046 530 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 530 L C 2.751 179.617 176.870 -0.007 0.000 1.077 530 L CA 2.183 57.021 54.840 -0.004 0.000 0.747 530 L CB -0.347 41.714 42.059 0.004 0.000 0.896 530 L HN 0.601 nan 8.230 nan 0.000 0.432 531 Q N -0.589 119.208 119.800 -0.004 0.000 2.124 531 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 531 Q C 2.168 178.162 176.000 -0.010 0.000 0.977 531 Q CA 1.709 57.509 55.803 -0.005 0.000 0.850 531 Q CB -0.077 28.660 28.738 -0.003 0.000 0.901 531 Q HN 0.649 nan 8.270 nan 0.000 0.429 532 A N 0.372 123.186 122.820 -0.010 0.000 1.933 532 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 532 A C 1.007 178.579 177.584 -0.021 0.000 1.175 532 A CA 0.678 52.707 52.037 -0.014 0.000 0.628 532 A CB -0.319 18.674 19.000 -0.012 0.000 0.814 532 A HN 0.303 nan 8.150 nan 0.000 0.444 533 L N 0.000 121.208 121.223 -0.024 0.000 2.949 533 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 533 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 533 L CB 0.000 42.032 42.059 -0.044 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502