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 2puw_1_A DATA FIRST_RESID 349 DATA SEQUENCE PYKHFMQKEI FEQPDSAFNT MRGRIDFENC VVTLGGLKSW LSTIRRCRRI DATA SEQUENCE IMIACGTSYH SCLATRSIFE ELTEIPVSVE LASDFLDRRS PVFRDDTCVF DATA SEQUENCE VSQSGETADS ILALQYCLER GALTVGIVNS VGSSMSRQTH CGVHINAGPE DATA SEQUENCE IGVASTKAYT SQYIALVMFA LSLSNDSISR KGRHEEIIKG LQKIPEQIKQ DATA SEQUENCE VLKLENKIKD LCNSSXXXQK SLLLLGRGYQ FATALEGALK IKEISYMHSE DATA SEQUENCE GVLAGELXXX XXXXXXEDLP IIAFATRDSL FPKVMSAIEQ VTARDGRPIV DATA SEQUENCE ICNEGDAIIS NDKVHTTLEV PETVDCLQGL LNVIPLQLIS YWLAVNRGID DATA SEQUENCE VD 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 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P C 0.000 177.085 177.300 -0.358 0.000 1.155 349 P CA 0.000 62.966 63.100 -0.224 0.000 0.800 349 P CB 0.000 31.509 31.700 -0.318 0.000 0.726 350 Y N 0.726 121.000 120.300 -0.044 0.000 2.496 350 Y HA 0.409 4.960 4.550 0.001 0.000 0.331 350 Y C 2.025 177.919 175.900 -0.009 0.000 1.140 350 Y CA -0.932 57.138 58.100 -0.049 0.000 1.166 350 Y CB 1.576 39.973 38.460 -0.105 0.000 1.249 350 Y HN -0.212 nan 8.280 nan 0.000 0.479 351 K N -0.210 120.306 120.400 0.194 0.000 2.305 351 K HA 0.048 4.369 4.320 0.001 0.000 0.199 351 K C -0.654 175.885 176.600 -0.102 0.000 1.047 351 K CA 1.087 57.419 56.287 0.074 0.000 0.976 351 K CB 0.005 32.586 32.500 0.135 0.000 0.765 351 K HN 0.736 nan 8.250 nan 0.000 0.474 352 H N -1.612 117.531 119.070 0.123 0.000 2.747 352 H HA 0.238 4.795 4.556 0.001 0.000 0.371 352 H C -0.070 175.341 175.328 0.138 0.000 1.161 352 H CA -0.890 55.220 56.048 0.103 0.000 1.167 352 H CB 1.303 31.187 29.762 0.204 0.000 1.732 352 H HN -0.186 nan 8.280 nan 0.000 0.544 353 F N 0.790 120.805 119.950 0.109 0.000 2.095 353 F HA -0.244 4.283 4.527 0.001 0.000 0.298 353 F C 2.505 178.286 175.800 -0.032 0.000 1.104 353 F CA 1.486 59.501 58.000 0.025 0.000 1.232 353 F CB -0.431 38.590 39.000 0.034 0.000 0.987 353 F HN 0.620 nan 8.300 nan 0.000 0.475 354 M N -0.216 119.520 119.600 0.227 0.000 2.080 354 M HA -0.298 4.182 4.480 0.001 0.000 0.260 354 M C 2.340 178.546 176.300 -0.157 0.000 1.068 354 M CA 1.856 57.190 55.300 0.056 0.000 1.109 354 M CB -0.507 32.160 32.600 0.112 0.000 1.342 354 M HN 0.243 nan 8.290 nan 0.000 0.405 355 Q N 0.345 119.941 119.800 -0.339 0.000 2.096 355 Q HA -0.267 4.073 4.340 0.001 0.000 0.204 355 Q C 2.010 177.676 176.000 -0.556 0.000 0.982 355 Q CA 1.963 57.365 55.803 -0.668 0.000 0.850 355 Q CB -0.132 28.129 28.738 -0.795 0.000 0.901 355 Q HN 0.498 nan 8.270 nan 0.000 0.422 356 K N 0.522 120.583 120.400 -0.565 0.000 1.987 356 K HA -0.239 4.082 4.320 0.001 0.000 0.216 356 K C 1.940 178.279 176.600 -0.434 0.000 1.051 356 K CA 2.020 57.801 56.287 -0.844 0.000 0.942 356 K CB -0.259 32.084 32.500 -0.261 0.000 0.722 356 K HN 0.431 nan 8.250 nan 0.000 0.444 357 E N 0.579 120.650 120.200 -0.215 0.000 2.401 357 E HA -0.168 4.183 4.350 0.001 0.000 0.199 357 E C 1.908 178.462 176.600 -0.077 0.000 1.023 357 E CA 0.788 57.117 56.400 -0.118 0.000 0.859 357 E CB -0.255 29.388 29.700 -0.095 0.000 0.780 357 E HN 0.406 nan 8.360 nan 0.000 0.523 358 I N 0.212 120.731 120.570 -0.084 0.000 2.202 358 I HA -0.212 3.958 4.170 0.001 0.000 0.242 358 I C 1.527 177.593 176.117 -0.086 0.000 1.091 358 I CA 1.143 62.397 61.300 -0.078 0.000 1.368 358 I CB -0.279 37.661 38.000 -0.100 0.000 1.058 358 I HN 0.085 nan 8.210 nan 0.000 0.410 359 F N 0.611 120.438 119.950 -0.205 0.000 2.802 359 F HA -0.022 4.505 4.527 0.001 0.000 0.300 359 F C 2.322 178.083 175.800 -0.064 0.000 1.168 359 F CA 0.445 58.387 58.000 -0.098 0.000 1.433 359 F CB -0.451 38.519 39.000 -0.049 0.000 1.115 359 F HN 0.045 nan 8.300 nan 0.000 0.582 360 E N 0.422 120.657 120.200 0.058 0.000 2.274 360 E HA -0.141 4.209 4.350 0.001 0.000 0.194 360 E C 1.869 178.484 176.600 0.027 0.000 0.996 360 E CA 0.654 57.072 56.400 0.030 0.000 0.840 360 E CB 0.015 29.705 29.700 -0.016 0.000 0.772 360 E HN 0.510 nan 8.360 nan 0.000 0.491 361 Q N 0.166 119.967 119.800 0.001 0.000 2.061 361 Q HA -0.124 4.216 4.340 0.001 0.000 0.204 361 Q C -0.831 175.177 176.000 0.014 0.000 0.984 361 Q CA 1.825 57.626 55.803 -0.003 0.000 0.846 361 Q CB -0.812 27.906 28.738 -0.034 0.000 0.902 361 Q HN 0.268 nan 8.270 nan 0.000 0.421 362 P HA -0.101 nan 4.420 nan 0.000 0.236 362 P C -0.578 176.756 177.300 0.057 0.000 1.172 362 P CA 1.273 64.386 63.100 0.023 0.000 0.759 362 P CB 0.165 31.869 31.700 0.007 0.000 0.843 363 D N -0.988 119.451 120.400 0.065 0.000 2.856 363 D HA -0.070 4.571 4.640 0.001 0.000 0.283 363 D C 2.200 178.576 176.300 0.127 0.000 1.051 363 D CA 0.956 55.010 54.000 0.089 0.000 0.965 363 D CB -0.539 40.293 40.800 0.054 0.000 1.201 363 D HN 0.022 nan 8.370 nan 0.000 0.474 364 S N 1.338 117.086 115.700 0.080 0.000 2.374 364 S HA -0.240 4.230 4.470 0.001 0.000 0.227 364 S C 2.225 176.874 174.600 0.081 0.000 1.037 364 S CA 1.355 59.596 58.200 0.070 0.000 1.024 364 S CB -0.726 62.498 63.200 0.040 0.000 0.861 364 S HN 0.242 nan 8.310 nan 0.000 0.456 365 A N 1.355 124.222 122.820 0.079 0.000 1.883 365 A HA -0.004 4.317 4.320 0.001 0.000 0.217 365 A C 2.019 179.667 177.584 0.106 0.000 1.186 365 A CA 1.654 53.733 52.037 0.070 0.000 0.624 365 A CB -1.253 17.774 19.000 0.045 0.000 0.822 365 A HN 0.614 nan 8.150 nan 0.000 0.444 366 F N 1.678 121.641 119.950 0.022 0.000 2.126 366 F HA -0.220 4.308 4.527 0.001 0.000 0.299 366 F C 1.920 177.751 175.800 0.052 0.000 1.096 366 F CA 2.105 60.130 58.000 0.041 0.000 1.255 366 F CB -0.167 38.851 39.000 0.030 0.000 0.997 366 F HN 0.250 nan 8.300 nan 0.000 0.479 367 N N -0.464 118.335 118.700 0.165 0.000 2.396 367 N HA -0.105 4.636 4.740 0.001 0.000 0.180 367 N C 1.704 177.203 175.510 -0.019 0.000 1.028 367 N CA 1.587 54.682 53.050 0.074 0.000 0.893 367 N CB -0.845 37.719 38.487 0.129 0.000 0.967 367 N HN 0.307 nan 8.380 nan 0.000 0.440 368 T N 1.072 115.619 114.554 -0.012 0.000 2.904 368 T HA 0.068 4.419 4.350 0.001 0.000 0.267 368 T C 1.949 176.614 174.700 -0.059 0.000 1.059 368 T CA 0.891 62.981 62.100 -0.016 0.000 1.137 368 T CB 0.027 68.900 68.868 0.008 0.000 0.879 368 T HN 0.233 nan 8.240 nan 0.000 0.467 369 M N 0.132 119.665 119.600 -0.111 0.000 2.466 369 M HA 0.187 4.667 4.480 0.001 0.000 0.265 369 M C 1.087 177.247 176.300 -0.233 0.000 1.122 369 M CA 0.078 55.289 55.300 -0.150 0.000 1.157 369 M CB -0.049 32.494 32.600 -0.096 0.000 1.352 369 M HN -0.066 nan 8.290 nan 0.000 0.464 370 R N 1.861 122.154 120.500 -0.344 0.000 2.526 370 R HA -0.042 4.298 4.340 0.001 0.000 0.319 370 R C 0.977 177.173 176.300 -0.173 0.000 0.888 370 R CA 1.233 57.108 56.100 -0.374 0.000 1.127 370 R CB -0.272 29.861 30.300 -0.278 0.000 0.888 370 R HN 0.574 nan 8.270 nan 0.000 0.410 371 G N 3.744 112.457 108.800 -0.146 0.000 2.228 371 G HA2 -0.395 3.566 3.960 0.001 0.000 0.270 371 G HA3 -0.395 3.566 3.960 0.001 0.000 0.270 371 G C 0.978 175.814 174.900 -0.106 0.000 0.976 371 G CA 0.816 45.862 45.100 -0.090 0.000 0.636 371 G HN 0.667 nan 8.290 nan 0.000 0.542 372 R N -0.387 120.032 120.500 -0.134 0.000 2.246 372 R HA 0.466 4.807 4.340 0.001 0.000 0.199 372 R C 0.902 177.096 176.300 -0.176 0.000 0.984 372 R CA 0.607 56.632 56.100 -0.124 0.000 1.015 372 R CB 0.164 30.403 30.300 -0.101 0.000 0.930 372 R HN 0.523 nan 8.270 nan 0.000 0.475 373 I N -0.226 120.176 120.570 -0.280 0.000 2.498 373 I HA 0.227 4.397 4.170 0.001 0.000 0.290 373 I C -1.120 174.642 176.117 -0.592 0.000 1.032 373 I CA -1.118 59.918 61.300 -0.440 0.000 1.073 373 I CB 2.167 39.792 38.000 -0.624 0.000 1.251 373 I HN -0.142 nan 8.210 nan 0.000 0.426 374 D N 3.923 124.052 120.400 -0.450 0.000 2.280 374 D HA 0.361 5.002 4.640 0.001 0.000 0.236 374 D C 0.139 176.229 176.300 -0.351 0.000 1.082 374 D CA -0.181 53.620 54.000 -0.332 0.000 0.834 374 D CB 0.859 41.576 40.800 -0.139 0.000 1.100 374 D HN 0.296 nan 8.370 nan 0.000 0.486 375 F N 1.842 121.787 119.950 -0.009 0.000 2.569 375 F HA 0.124 4.652 4.527 0.001 0.000 0.295 375 F C 1.965 177.768 175.800 0.006 0.000 1.115 375 F CA 0.160 58.159 58.000 -0.003 0.000 1.450 375 F CB -0.074 38.927 39.000 0.001 0.000 1.107 375 F HN 0.391 nan 8.300 nan 0.000 0.563 376 E N 0.556 120.849 120.200 0.156 0.000 2.028 376 E HA -0.144 4.207 4.350 0.001 0.000 0.191 376 E C 1.106 177.744 176.600 0.063 0.000 0.988 376 E CA 1.502 57.960 56.400 0.097 0.000 0.799 376 E CB -0.409 29.332 29.700 0.069 0.000 0.755 376 E HN 0.341 nan 8.360 nan 0.000 0.447 377 N N -1.399 117.322 118.700 0.035 0.000 2.187 377 N HA 0.141 4.881 4.740 0.001 0.000 0.212 377 N C -0.897 174.623 175.510 0.016 0.000 1.152 377 N CA 0.035 53.097 53.050 0.021 0.000 0.872 377 N CB 0.705 39.197 38.487 0.009 0.000 1.025 377 N HN -0.009 nan 8.380 nan 0.000 0.514 378 C N 1.238 120.546 119.300 0.012 0.000 4.056 378 C HA -0.108 4.353 4.460 0.001 0.000 0.302 378 C C 0.245 175.249 174.990 0.023 0.000 1.356 378 C CA -0.258 58.770 59.018 0.017 0.000 2.074 378 C CB -2.910 24.868 27.740 0.064 0.000 1.328 378 C HN 0.237 nan 8.230 nan 0.000 0.684 379 V N -1.200 118.697 119.914 -0.029 0.000 3.074 379 V HA 0.902 5.022 4.120 0.001 0.000 0.314 379 V C -0.088 175.957 176.094 -0.081 0.000 1.117 379 V CA -0.807 61.485 62.300 -0.014 0.000 1.014 379 V CB 2.091 33.910 31.823 -0.006 0.000 1.057 379 V HN 0.076 nan 8.190 nan 0.000 0.438 380 V N 0.588 120.471 119.914 -0.052 0.000 2.487 380 V HA 0.493 4.614 4.120 0.001 0.000 0.298 380 V C -0.080 175.984 176.094 -0.050 0.000 1.028 380 V CA -0.201 62.047 62.300 -0.086 0.000 0.860 380 V CB 1.865 33.641 31.823 -0.078 0.000 0.991 380 V HN 0.998 nan 8.190 nan 0.000 0.427 381 T N 6.819 121.331 114.554 -0.069 0.000 2.801 381 T HA 0.545 4.896 4.350 0.001 0.000 0.306 381 T C -0.261 174.412 174.700 -0.045 0.000 1.020 381 T CA -0.166 61.907 62.100 -0.046 0.000 0.948 381 T CB 0.199 69.038 68.868 -0.049 0.000 0.962 381 T HN 0.389 nan 8.240 nan 0.000 0.465 382 L N 3.417 124.622 121.223 -0.030 0.000 2.313 382 L HA 0.392 4.733 4.340 0.001 0.000 0.273 382 L C 1.762 178.608 176.870 -0.040 0.000 1.028 382 L CA -0.839 53.973 54.840 -0.047 0.000 0.871 382 L CB 0.850 42.870 42.059 -0.064 0.000 1.242 382 L HN 0.779 nan 8.230 nan 0.000 0.434 383 G N 2.539 111.314 108.800 -0.041 0.000 2.553 383 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 383 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 383 G C 1.414 176.297 174.900 -0.028 0.000 1.195 383 G CA 1.104 46.186 45.100 -0.030 0.000 0.779 383 G HN 0.779 nan 8.290 nan 0.000 0.577 384 G N 0.931 109.699 108.800 -0.054 0.000 2.505 384 G HA2 -0.206 3.754 3.960 0.001 0.000 0.220 384 G HA3 -0.206 3.754 3.960 0.001 0.000 0.220 384 G C 1.779 176.690 174.900 0.018 0.000 1.145 384 G CA 1.128 46.202 45.100 -0.044 0.000 0.761 384 G HN 0.491 nan 8.290 nan 0.000 0.571 385 L N -0.014 121.211 121.223 0.003 0.000 2.395 385 L HA 0.136 4.476 4.340 0.001 0.000 0.218 385 L C 2.575 179.507 176.870 0.103 0.000 1.130 385 L CA 0.499 55.392 54.840 0.087 0.000 0.826 385 L CB -0.372 41.706 42.059 0.032 0.000 0.941 385 L HN 0.032 nan 8.230 nan 0.000 0.451 386 K N 1.338 121.761 120.400 0.039 0.000 2.163 386 K HA -0.263 4.058 4.320 0.001 0.000 0.210 386 K C 1.907 178.499 176.600 -0.013 0.000 1.048 386 K CA 2.195 58.491 56.287 0.015 0.000 0.928 386 K CB -0.144 32.350 32.500 -0.008 0.000 0.716 386 K HN 0.524 nan 8.250 nan 0.000 0.459 387 S N -2.690 112.975 115.700 -0.058 0.000 2.556 387 S HA 0.051 4.521 4.470 0.001 0.000 0.216 387 S C 1.119 175.508 174.600 -0.351 0.000 0.970 387 S CA -0.583 57.493 58.200 -0.207 0.000 0.912 387 S CB -0.264 62.764 63.200 -0.286 0.000 0.790 387 S HN 0.425 nan 8.310 nan 0.000 0.504 388 W N 0.680 121.996 121.300 0.026 0.000 2.870 388 W HA 0.502 5.163 4.660 0.001 0.000 0.358 388 W C 1.394 177.945 176.519 0.053 0.000 1.043 388 W CA -0.653 56.712 57.345 0.034 0.000 1.692 388 W CB 0.249 29.730 29.460 0.035 0.000 1.100 388 W HN 0.168 nan 8.180 nan 0.000 0.557 389 L N 0.311 121.683 121.223 0.248 0.000 1.937 389 L HA -0.262 4.078 4.340 0.001 0.000 0.213 389 L C 2.638 179.612 176.870 0.173 0.000 1.077 389 L CA 2.049 57.018 54.840 0.216 0.000 0.758 389 L CB -1.234 40.921 42.059 0.160 0.000 0.888 389 L HN -0.055 nan 8.230 nan 0.000 0.433 390 S N -1.348 114.421 115.700 0.115 0.000 2.461 390 S HA -0.214 4.257 4.470 0.001 0.000 0.246 390 S C 1.706 176.372 174.600 0.110 0.000 1.007 390 S CA 1.783 60.035 58.200 0.087 0.000 0.976 390 S CB -1.028 62.202 63.200 0.051 0.000 0.763 390 S HN 0.472 nan 8.310 nan 0.000 0.508 391 T N 2.958 117.616 114.554 0.173 0.000 2.732 391 T HA 0.170 4.520 4.350 0.001 0.000 0.261 391 T C 1.791 176.587 174.700 0.160 0.000 1.040 391 T CA 1.278 63.507 62.100 0.215 0.000 1.145 391 T CB -0.512 68.623 68.868 0.445 0.000 0.866 391 T HN 0.431 nan 8.240 nan 0.000 0.427 392 I N 1.131 121.809 120.570 0.179 0.000 2.264 392 I HA -0.225 3.945 4.170 0.001 0.000 0.248 392 I C 2.772 178.936 176.117 0.079 0.000 1.111 392 I CA 1.325 62.698 61.300 0.121 0.000 1.382 392 I CB -0.467 37.645 38.000 0.186 0.000 1.060 392 I HN 0.133 nan 8.210 nan 0.000 0.418 393 R N 0.508 121.060 120.500 0.087 0.000 2.091 393 R HA -0.179 4.162 4.340 0.001 0.000 0.238 393 R C 2.036 178.360 176.300 0.040 0.000 1.136 393 R CA 1.306 57.440 56.100 0.055 0.000 0.959 393 R CB -0.301 30.032 30.300 0.055 0.000 0.856 393 R HN 0.121 nan 8.270 nan 0.000 0.437 394 R N 0.662 121.191 120.500 0.047 0.000 2.391 394 R HA 0.048 4.389 4.340 0.001 0.000 0.249 394 R C -0.362 175.955 176.300 0.029 0.000 0.957 394 R CA -0.103 56.018 56.100 0.036 0.000 1.093 394 R CB -0.238 30.086 30.300 0.040 0.000 1.156 394 R HN 0.346 nan 8.270 nan 0.000 0.526 395 C N -1.772 117.543 119.300 0.026 0.000 2.364 395 C HA 0.488 4.948 4.460 0.001 0.000 0.356 395 C C 1.816 176.810 174.990 0.008 0.000 1.201 395 C CA -1.117 57.911 59.018 0.017 0.000 2.227 395 C CB 1.839 29.585 27.740 0.010 0.000 2.387 395 C HN 0.582 nan 8.230 nan 0.000 0.546 396 R N 1.489 121.995 120.500 0.010 0.000 2.103 396 R HA -0.080 4.261 4.340 0.001 0.000 0.234 396 R C 0.694 176.996 176.300 0.003 0.000 1.132 396 R CA 2.196 58.302 56.100 0.010 0.000 0.925 396 R CB 0.038 30.353 30.300 0.024 0.000 0.842 396 R HN 0.943 nan 8.270 nan 0.000 0.430 397 R N -1.724 118.775 120.500 -0.003 0.000 2.747 397 R HA 0.469 4.810 4.340 0.001 0.000 0.272 397 R C -1.230 175.035 176.300 -0.057 0.000 1.032 397 R CA -0.819 55.267 56.100 -0.024 0.000 0.896 397 R CB 0.956 31.251 30.300 -0.008 0.000 1.253 397 R HN -0.031 nan 8.270 nan 0.000 0.461 398 I N 1.593 122.102 120.570 -0.102 0.000 2.410 398 I HA 0.357 4.528 4.170 0.001 0.000 0.286 398 I C -0.964 175.038 176.117 -0.192 0.000 1.009 398 I CA -1.049 60.150 61.300 -0.169 0.000 1.111 398 I CB 1.850 39.694 38.000 -0.260 0.000 1.262 398 I HN 0.415 nan 8.210 nan 0.000 0.443 399 I N 6.589 127.033 120.570 -0.210 0.000 2.315 399 I HA 0.348 4.518 4.170 0.001 0.000 0.291 399 I C -0.002 175.883 176.117 -0.386 0.000 1.006 399 I CA -0.150 60.993 61.300 -0.261 0.000 1.265 399 I CB 0.989 38.831 38.000 -0.263 0.000 1.387 399 I HN 0.441 nan 8.210 nan 0.000 0.475 400 M N 6.957 126.351 119.600 -0.344 0.000 2.157 400 M HA 0.495 4.976 4.480 0.001 0.000 0.354 400 M C -0.936 175.148 176.300 -0.360 0.000 1.170 400 M CA -0.265 54.822 55.300 -0.355 0.000 1.060 400 M CB 1.005 33.443 32.600 -0.269 0.000 1.615 400 M HN 0.360 nan 8.290 nan 0.000 0.460 401 I N 3.049 123.333 120.570 -0.477 0.000 2.406 401 I HA 0.826 4.997 4.170 0.001 0.000 0.290 401 I C -0.261 175.770 176.117 -0.144 0.000 0.999 401 I CA -0.048 61.007 61.300 -0.408 0.000 1.124 401 I CB 1.828 39.426 38.000 -0.670 0.000 1.289 401 I HN 0.803 nan 8.210 nan 0.000 0.441 402 A N 3.917 126.704 122.820 -0.055 0.000 2.581 402 A HA 0.883 5.204 4.320 0.001 0.000 0.290 402 A C -1.499 176.075 177.584 -0.017 0.000 1.119 402 A CA -0.509 51.539 52.037 0.019 0.000 0.670 402 A CB 1.301 20.344 19.000 0.072 0.000 1.280 402 A HN 0.657 nan 8.150 nan 0.000 0.425 403 C N -1.379 117.920 119.300 -0.001 0.000 3.108 403 C HA 0.804 5.265 4.460 0.001 0.000 0.321 403 C C 1.892 176.854 174.990 -0.048 0.000 1.357 403 C CA 0.568 59.559 59.018 -0.045 0.000 1.562 403 C CB 1.149 28.873 27.740 -0.027 0.000 2.003 403 C HN 2.174 nan 8.230 nan 0.000 0.460 404 G N 1.694 110.444 108.800 -0.082 0.000 2.896 404 G HA2 -0.385 3.575 3.960 0.001 0.000 0.412 404 G HA3 -0.385 3.575 3.960 0.001 0.000 0.412 404 G C 1.249 175.985 174.900 -0.273 0.000 0.986 404 G CA 1.995 47.020 45.100 -0.125 0.000 0.812 404 G HN 0.810 nan 8.290 nan 0.000 0.907 405 T N 0.847 115.325 114.554 -0.126 0.000 2.746 405 T HA -0.054 4.297 4.350 0.001 0.000 0.267 405 T C 2.849 177.595 174.700 0.077 0.000 1.039 405 T CA 2.042 64.134 62.100 -0.014 0.000 1.142 405 T CB -0.466 68.473 68.868 0.118 0.000 0.866 405 T HN 0.471 nan 8.240 nan 0.000 0.444 406 S N 0.799 116.532 115.700 0.056 0.000 2.402 406 S HA -0.172 4.299 4.470 0.001 0.000 0.233 406 S C 1.669 176.307 174.600 0.064 0.000 1.030 406 S CA 1.149 59.386 58.200 0.062 0.000 1.003 406 S CB -0.551 62.680 63.200 0.050 0.000 0.813 406 S HN 0.618 nan 8.310 nan 0.000 0.477 407 Y N 2.120 122.342 120.300 -0.131 0.000 2.242 407 Y HA -0.153 4.397 4.550 0.001 0.000 0.291 407 Y C 2.010 177.916 175.900 0.010 0.000 1.137 407 Y CA 1.328 59.360 58.100 -0.113 0.000 1.181 407 Y CB -0.730 37.620 38.460 -0.182 0.000 0.989 407 Y HN 0.472 nan 8.280 nan 0.000 0.527 408 H N -1.469 117.603 119.070 0.003 0.000 2.403 408 H HA -0.059 4.498 4.556 0.001 0.000 0.298 408 H C 2.372 177.692 175.328 -0.014 0.000 1.059 408 H CA 0.909 56.929 56.048 -0.046 0.000 1.363 408 H CB 0.059 29.902 29.762 0.134 0.000 1.410 408 H HN 0.319 nan 8.280 nan 0.000 0.528 409 S N 0.520 116.264 115.700 0.074 0.000 2.370 409 S HA -0.215 4.255 4.470 0.001 0.000 0.226 409 S C 2.314 176.783 174.600 -0.219 0.000 1.033 409 S CA 1.283 59.337 58.200 -0.243 0.000 1.011 409 S CB -0.771 62.270 63.200 -0.265 0.000 0.852 409 S HN 0.460 nan 8.310 nan 0.000 0.457 410 C N 1.683 120.902 119.300 -0.136 0.000 2.429 410 C HA 0.104 4.564 4.460 0.001 0.000 0.277 410 C C 2.671 177.554 174.990 -0.178 0.000 1.262 410 C CA 0.287 59.217 59.018 -0.147 0.000 1.733 410 C CB -1.629 26.043 27.740 -0.115 0.000 2.010 410 C HN 0.539 nan 8.230 nan 0.000 0.483 411 L N 1.300 122.386 121.223 -0.228 0.000 1.994 411 L HA -0.175 4.165 4.340 0.001 0.000 0.208 411 L C 2.934 179.726 176.870 -0.130 0.000 1.071 411 L CA 1.798 56.514 54.840 -0.207 0.000 0.745 411 L CB -0.946 40.942 42.059 -0.285 0.000 0.892 411 L HN 0.316 nan 8.230 nan 0.000 0.431 412 A N -0.113 122.616 122.820 -0.152 0.000 2.024 412 A HA -0.218 4.103 4.320 0.001 0.000 0.220 412 A C 2.310 179.774 177.584 -0.201 0.000 1.164 412 A CA 2.338 54.279 52.037 -0.159 0.000 0.643 412 A CB -0.824 18.027 19.000 -0.248 0.000 0.806 412 A HN 0.593 nan 8.150 nan 0.000 0.451 413 T N -3.834 110.581 114.554 -0.231 0.000 3.040 413 T HA 0.058 4.409 4.350 0.001 0.000 0.252 413 T C 1.878 176.650 174.700 0.120 0.000 1.064 413 T CA 0.546 62.596 62.100 -0.084 0.000 1.110 413 T CB -0.230 68.606 68.868 -0.054 0.000 0.921 413 T HN 0.415 nan 8.240 nan 0.000 0.480 414 R N 2.152 122.674 120.500 0.037 0.000 2.133 414 R HA -0.220 4.120 4.340 0.001 0.000 0.245 414 R C 2.544 178.878 176.300 0.056 0.000 1.137 414 R CA 2.535 58.647 56.100 0.021 0.000 0.947 414 R CB -0.982 29.289 30.300 -0.049 0.000 0.865 414 R HN 0.638 nan 8.270 nan 0.000 0.437 415 S N 0.277 115.997 115.700 0.034 0.000 2.374 415 S HA -0.209 4.262 4.470 0.001 0.000 0.227 415 S C 2.016 176.663 174.600 0.079 0.000 1.037 415 S CA 1.537 59.742 58.200 0.009 0.000 1.024 415 S CB -0.494 62.655 63.200 -0.086 0.000 0.861 415 S HN 0.474 nan 8.310 nan 0.000 0.456 416 I N -0.032 120.621 120.570 0.138 0.000 2.703 416 I HA 0.208 4.378 4.170 0.001 0.000 0.259 416 I C 1.887 178.018 176.117 0.023 0.000 1.151 416 I CA 0.335 61.698 61.300 0.105 0.000 1.470 416 I CB -0.335 37.730 38.000 0.108 0.000 1.112 416 I HN 0.159 nan 8.210 nan 0.000 0.437 417 F N 1.670 121.588 119.950 -0.053 0.000 2.043 417 F HA -0.312 4.216 4.527 0.001 0.000 0.297 417 F C 2.464 178.220 175.800 -0.073 0.000 1.118 417 F CA 2.455 60.397 58.000 -0.097 0.000 1.202 417 F CB -0.676 38.236 39.000 -0.147 0.000 0.965 417 F HN 0.101 nan 8.300 nan 0.000 0.482 418 E N -0.195 120.097 120.200 0.152 0.000 2.035 418 E HA -0.352 3.998 4.350 0.001 0.000 0.204 418 E C 2.161 178.787 176.600 0.043 0.000 1.025 418 E CA 1.928 58.368 56.400 0.067 0.000 0.835 418 E CB -0.433 29.289 29.700 0.037 0.000 0.764 418 E HN 0.507 nan 8.360 nan 0.000 0.457 419 E N 0.585 120.810 120.200 0.042 0.000 2.065 419 E HA -0.260 4.090 4.350 0.001 0.000 0.201 419 E C 2.104 178.719 176.600 0.026 0.000 1.016 419 E CA 1.390 57.811 56.400 0.036 0.000 0.818 419 E CB -0.115 29.619 29.700 0.056 0.000 0.749 419 E HN 0.229 nan 8.360 nan 0.000 0.453 420 L N -0.058 121.170 121.223 0.008 0.000 2.072 420 L HA -0.087 4.254 4.340 0.001 0.000 0.205 420 L C 2.826 179.700 176.870 0.006 0.000 1.079 420 L CA 1.785 56.627 54.840 0.003 0.000 0.752 420 L CB -0.498 41.528 42.059 -0.055 0.000 0.906 420 L HN 0.440 nan 8.230 nan 0.000 0.436 421 T N -5.331 109.225 114.554 0.003 0.000 3.023 421 T HA 0.046 4.397 4.350 0.001 0.000 0.249 421 T C 0.854 175.562 174.700 0.014 0.000 1.050 421 T CA 0.120 62.226 62.100 0.009 0.000 1.088 421 T CB 0.289 69.171 68.868 0.023 0.000 0.946 421 T HN 0.333 nan 8.240 nan 0.000 0.480 422 E N 0.829 121.040 120.200 0.018 0.000 3.370 422 E HA -0.145 4.206 4.350 0.001 0.000 0.291 422 E C -0.471 176.135 176.600 0.010 0.000 0.916 422 E CA 0.382 56.790 56.400 0.013 0.000 0.981 422 E CB -1.674 28.031 29.700 0.008 0.000 1.498 422 E HN 0.472 nan 8.360 nan 0.000 0.452 423 I N 1.639 122.216 120.570 0.012 0.000 2.529 423 I HA 0.126 4.296 4.170 0.001 0.000 0.284 423 I C -1.794 174.319 176.117 -0.007 0.000 1.082 423 I CA -2.390 58.910 61.300 -0.000 0.000 1.406 423 I CB -0.363 37.632 38.000 -0.009 0.000 1.405 423 I HN -0.237 nan 8.210 nan 0.000 0.548 424 P HA 0.034 nan 4.420 nan 0.000 0.261 424 P C -0.661 176.610 177.300 -0.047 0.000 1.183 424 P CA 0.217 63.305 63.100 -0.021 0.000 0.761 424 P CB 0.333 32.025 31.700 -0.014 0.000 0.785 425 V N 3.813 123.692 119.914 -0.057 0.000 2.444 425 V HA 0.375 4.495 4.120 0.001 0.000 0.294 425 V C 0.042 176.082 176.094 -0.090 0.000 1.022 425 V CA -0.448 61.786 62.300 -0.109 0.000 0.850 425 V CB 1.745 33.487 31.823 -0.135 0.000 0.992 425 V HN 0.546 nan 8.190 nan 0.000 0.426 426 S N 3.888 119.527 115.700 -0.101 0.000 2.454 426 S HA 0.799 5.270 4.470 0.001 0.000 0.306 426 S C -0.658 173.888 174.600 -0.091 0.000 1.100 426 S CA -0.806 57.355 58.200 -0.066 0.000 1.087 426 S CB 1.887 65.072 63.200 -0.025 0.000 1.019 426 S HN 0.369 nan 8.310 nan 0.000 0.480 427 V N 2.811 122.701 119.914 -0.039 0.000 2.472 427 V HA 0.576 4.697 4.120 0.001 0.000 0.290 427 V C -0.149 176.008 176.094 0.105 0.000 1.037 427 V CA -0.420 61.877 62.300 -0.004 0.000 0.908 427 V CB 1.362 33.177 31.823 -0.012 0.000 0.985 427 V HN 0.869 nan 8.190 nan 0.000 0.454 428 E N 2.485 122.729 120.200 0.074 0.000 2.343 428 E HA 0.482 4.832 4.350 0.001 0.000 0.270 428 E C -1.345 175.219 176.600 -0.060 0.000 0.895 428 E CA -0.952 55.463 56.400 0.025 0.000 0.767 428 E CB 2.994 32.633 29.700 -0.100 0.000 1.248 428 E HN 0.486 nan 8.360 nan 0.000 0.440 429 L N 2.040 123.146 121.223 -0.195 0.000 2.265 429 L HA 0.306 4.646 4.340 0.001 0.000 0.288 429 L C 1.245 178.034 176.870 -0.134 0.000 1.058 429 L CA 0.259 54.885 54.840 -0.356 0.000 0.809 429 L CB 1.081 42.850 42.059 -0.483 0.000 1.179 429 L HN 0.789 nan 8.230 nan 0.000 0.429 430 A N 3.049 125.800 122.820 -0.115 0.000 1.870 430 A HA -0.309 4.011 4.320 0.001 0.000 0.219 430 A C 2.278 179.876 177.584 0.023 0.000 1.224 430 A CA 2.737 54.761 52.037 -0.022 0.000 0.650 430 A CB -1.233 17.764 19.000 -0.005 0.000 0.836 430 A HN 0.954 nan 8.150 nan 0.000 0.454 431 S N 0.046 115.728 115.700 -0.029 0.000 2.359 431 S HA -0.273 4.198 4.470 0.001 0.000 0.224 431 S C 1.720 176.307 174.600 -0.023 0.000 1.035 431 S CA 1.971 60.156 58.200 -0.025 0.000 1.018 431 S CB -0.816 62.358 63.200 -0.044 0.000 0.876 431 S HN 0.709 nan 8.310 nan 0.000 0.448 432 D N 0.785 121.165 120.400 -0.033 0.000 2.077 432 D HA -0.139 4.502 4.640 0.001 0.000 0.196 432 D C 1.800 178.091 176.300 -0.014 0.000 0.986 432 D CA 1.215 55.195 54.000 -0.033 0.000 0.829 432 D CB -0.578 40.194 40.800 -0.047 0.000 0.983 432 D HN 0.329 nan 8.370 nan 0.000 0.453 433 F N 0.893 120.760 119.950 -0.138 0.000 2.082 433 F HA -0.299 4.228 4.527 0.001 0.000 0.298 433 F C 1.933 177.593 175.800 -0.233 0.000 1.091 433 F CA 1.691 59.597 58.000 -0.157 0.000 1.230 433 F CB -0.466 38.445 39.000 -0.148 0.000 0.983 433 F HN 0.093 nan 8.300 nan 0.000 0.485 434 L N 0.043 121.167 121.223 -0.165 0.000 1.994 434 L HA -0.265 4.076 4.340 0.001 0.000 0.208 434 L C 2.248 178.919 176.870 -0.332 0.000 1.071 434 L CA 1.785 56.407 54.840 -0.363 0.000 0.745 434 L CB -0.827 41.147 42.059 -0.141 0.000 0.892 434 L HN 0.140 nan 8.230 nan 0.000 0.431 435 D N -0.379 119.908 120.400 -0.187 0.000 2.182 435 D HA -0.184 4.456 4.640 0.001 0.000 0.201 435 D C 2.251 178.456 176.300 -0.159 0.000 0.986 435 D CA 1.054 54.972 54.000 -0.137 0.000 0.847 435 D CB -0.184 40.565 40.800 -0.085 0.000 0.942 435 D HN 0.301 nan 8.370 nan 0.000 0.467 436 R N 0.083 120.453 120.500 -0.217 0.000 2.153 436 R HA 0.109 4.449 4.340 0.001 0.000 0.218 436 R C 0.249 176.413 176.300 -0.227 0.000 1.072 436 R CA 0.076 56.056 56.100 -0.200 0.000 0.990 436 R CB 0.149 30.333 30.300 -0.194 0.000 0.889 436 R HN 0.066 nan 8.270 nan 0.000 0.452 437 R N 0.742 121.030 120.500 -0.354 0.000 3.267 437 R HA -0.103 4.237 4.340 0.001 0.000 0.254 437 R C -0.771 175.415 176.300 -0.190 0.000 0.993 437 R CA 0.308 56.260 56.100 -0.248 0.000 0.670 437 R CB -2.038 28.233 30.300 -0.048 0.000 1.125 437 R HN 0.042 nan 8.270 nan 0.000 0.434 438 S N 1.556 116.999 115.700 -0.428 0.000 2.537 438 S HA 0.177 4.647 4.470 0.001 0.000 0.286 438 S C -1.783 172.767 174.600 -0.084 0.000 1.299 438 S CA -0.818 57.230 58.200 -0.254 0.000 1.067 438 S CB 0.666 63.678 63.200 -0.313 0.000 0.864 438 S HN 0.101 nan 8.310 nan 0.000 0.494 439 P HA 0.342 nan 4.420 nan 0.000 0.276 439 P C -1.101 175.995 177.300 -0.341 0.000 1.235 439 P CA -0.274 62.697 63.100 -0.214 0.000 0.772 439 P CB 0.583 32.209 31.700 -0.124 0.000 0.871 440 V N 4.170 123.750 119.914 -0.555 0.000 2.876 440 V HA 0.573 4.694 4.120 0.001 0.000 0.312 440 V C -0.420 175.265 176.094 -0.682 0.000 1.085 440 V CA -0.354 61.719 62.300 -0.378 0.000 0.945 440 V CB 1.677 33.514 31.823 0.022 0.000 1.017 440 V HN 0.353 nan 8.190 nan 0.000 0.428 441 F N 0.858 120.832 119.950 0.039 0.000 2.664 441 F HA 0.605 5.132 4.527 0.001 0.000 0.329 441 F C 1.082 176.883 175.800 0.003 0.000 1.090 441 F CA -1.012 56.996 58.000 0.014 0.000 0.978 441 F CB 1.567 40.573 39.000 0.011 0.000 1.378 441 F HN 0.397 nan 8.300 nan 0.000 0.495 442 R N 0.883 121.528 120.500 0.241 0.000 2.083 442 R HA -0.137 4.203 4.340 0.001 0.000 0.237 442 R C 1.218 177.556 176.300 0.064 0.000 1.137 442 R CA 2.436 58.601 56.100 0.108 0.000 0.951 442 R CB -0.492 29.864 30.300 0.093 0.000 0.851 442 R HN 0.710 nan 8.270 nan 0.000 0.434 443 D N 0.582 121.034 120.400 0.086 0.000 2.263 443 D HA -0.125 4.516 4.640 0.001 0.000 0.208 443 D C -0.259 176.063 176.300 0.037 0.000 0.971 443 D CA 0.676 54.706 54.000 0.049 0.000 0.867 443 D CB -0.330 40.495 40.800 0.041 0.000 0.929 443 D HN 0.310 nan 8.370 nan 0.000 0.492 444 D N 1.030 121.468 120.400 0.063 0.000 2.399 444 D HA 0.147 4.788 4.640 0.001 0.000 0.241 444 D C 0.004 176.283 176.300 -0.034 0.000 1.133 444 D CA 0.635 54.653 54.000 0.031 0.000 0.890 444 D CB 1.005 41.843 40.800 0.065 0.000 1.201 444 D HN -0.187 nan 8.370 nan 0.000 0.432 445 T N 1.443 115.963 114.554 -0.057 0.000 2.840 445 T HA 0.345 4.695 4.350 0.001 0.000 0.287 445 T C -0.689 173.939 174.700 -0.120 0.000 0.991 445 T CA -0.469 61.578 62.100 -0.088 0.000 0.964 445 T CB 0.552 69.380 68.868 -0.067 0.000 0.954 445 T HN 0.341 nan 8.240 nan 0.000 0.438 446 C N 4.189 123.411 119.300 -0.129 0.000 2.301 446 C HA 0.475 4.935 4.460 0.001 0.000 0.313 446 C C 0.586 175.386 174.990 -0.316 0.000 1.121 446 C CA -1.095 57.746 59.018 -0.295 0.000 1.507 446 C CB -0.551 27.021 27.740 -0.280 0.000 1.975 446 C HN 0.687 nan 8.230 nan 0.000 0.425 447 V N 4.094 123.823 119.914 -0.309 0.000 2.470 447 V HA 0.193 4.313 4.120 0.001 0.000 0.276 447 V C -0.121 175.760 176.094 -0.354 0.000 1.040 447 V CA 0.474 62.676 62.300 -0.163 0.000 1.008 447 V CB -0.078 31.698 31.823 -0.078 0.000 0.990 447 V HN 0.650 nan 8.190 nan 0.000 0.477 448 F N 4.113 124.032 119.950 -0.051 0.000 2.404 448 F HA 0.504 5.032 4.527 0.001 0.000 0.354 448 F C 0.189 175.968 175.800 -0.034 0.000 1.122 448 F CA -0.527 57.439 58.000 -0.058 0.000 1.080 448 F CB 1.656 40.625 39.000 -0.052 0.000 1.131 448 F HN 0.157 nan 8.300 nan 0.000 0.471 449 V N 3.169 123.145 119.914 0.103 0.000 2.384 449 V HA 0.508 4.629 4.120 0.001 0.000 0.287 449 V C -0.422 175.718 176.094 0.078 0.000 1.020 449 V CA -0.229 62.115 62.300 0.073 0.000 0.850 449 V CB 1.633 33.475 31.823 0.033 0.000 0.987 449 V HN 0.780 nan 8.190 nan 0.000 0.436 450 S N 2.439 118.184 115.700 0.074 0.000 2.541 450 S HA 0.327 4.797 4.470 0.001 0.000 0.280 450 S C 0.412 175.046 174.600 0.055 0.000 1.112 450 S CA -0.400 57.837 58.200 0.061 0.000 0.925 450 S CB 2.107 65.342 63.200 0.057 0.000 1.067 450 S HN 0.809 nan 8.310 nan 0.000 0.479 451 Q N 2.333 122.162 119.800 0.049 0.000 2.033 451 Q HA -0.064 4.276 4.340 0.001 0.000 0.196 451 Q C 1.842 177.863 176.000 0.035 0.000 0.970 451 Q CA 2.434 58.264 55.803 0.045 0.000 0.828 451 Q CB -0.517 28.248 28.738 0.045 0.000 0.895 451 Q HN 0.777 nan 8.270 nan 0.000 0.440 452 S N -1.373 114.344 115.700 0.029 0.000 2.348 452 S HA 0.127 4.597 4.470 0.001 0.000 0.219 452 S C 1.646 176.256 174.600 0.017 0.000 1.033 452 S CA 1.421 59.632 58.200 0.018 0.000 0.974 452 S CB -0.235 62.973 63.200 0.014 0.000 0.868 452 S HN 0.682 nan 8.310 nan 0.000 0.459 453 G N 0.921 109.733 108.800 0.021 0.000 2.194 453 G HA2 -0.183 3.778 3.960 0.001 0.000 0.236 453 G HA3 -0.183 3.778 3.960 0.001 0.000 0.236 453 G C 0.454 175.352 174.900 -0.003 0.000 0.987 453 G CA 0.339 45.447 45.100 0.014 0.000 0.635 453 G HN 0.546 nan 8.290 nan 0.000 0.520 454 E N 0.564 120.763 120.200 -0.001 0.000 2.603 454 E HA 0.147 4.498 4.350 0.001 0.000 0.211 454 E C 0.224 176.821 176.600 -0.004 0.000 0.995 454 E CA -0.045 56.350 56.400 -0.008 0.000 0.990 454 E CB 0.756 30.452 29.700 -0.005 0.000 1.036 454 E HN 0.307 nan 8.360 nan 0.000 0.475 455 T N 1.612 116.167 114.554 0.002 0.000 2.867 455 T HA 0.136 4.487 4.350 0.001 0.000 0.297 455 T C 1.407 176.107 174.700 0.000 0.000 0.989 455 T CA 0.388 62.491 62.100 0.005 0.000 1.159 455 T CB 1.190 70.065 68.868 0.012 0.000 0.928 455 T HN 0.199 nan 8.240 nan 0.000 0.538 456 A N 4.039 126.859 122.820 0.000 0.000 1.865 456 A HA -0.134 4.186 4.320 0.001 0.000 0.217 456 A C 2.093 179.679 177.584 0.003 0.000 1.191 456 A CA 1.682 53.718 52.037 -0.001 0.000 0.623 456 A CB -0.445 18.555 19.000 0.001 0.000 0.826 456 A HN 0.757 nan 8.150 nan 0.000 0.444 457 D N -0.691 119.713 120.400 0.008 0.000 2.149 457 D HA -0.027 4.614 4.640 0.001 0.000 0.201 457 D C 2.289 178.612 176.300 0.039 0.000 0.972 457 D CA 1.243 55.254 54.000 0.017 0.000 0.835 457 D CB -0.290 40.514 40.800 0.007 0.000 0.966 457 D HN 0.330 nan 8.370 nan 0.000 0.476 458 S N 0.177 115.901 115.700 0.038 0.000 2.374 458 S HA -0.131 4.339 4.470 0.001 0.000 0.227 458 S C 1.932 176.541 174.600 0.016 0.000 1.037 458 S CA 0.583 58.828 58.200 0.075 0.000 1.024 458 S CB -0.029 63.211 63.200 0.066 0.000 0.861 458 S HN 0.237 nan 8.310 nan 0.000 0.456 459 I N 1.315 121.868 120.570 -0.029 0.000 2.193 459 I HA -0.103 4.067 4.170 0.001 0.000 0.240 459 I C 2.135 178.220 176.117 -0.052 0.000 1.084 459 I CA 1.185 62.434 61.300 -0.085 0.000 1.365 459 I CB -1.373 36.592 38.000 -0.058 0.000 1.064 459 I HN 0.291 nan 8.210 nan 0.000 0.410 460 L N 0.857 122.085 121.223 0.009 0.000 2.127 460 L HA -0.202 4.138 4.340 0.001 0.000 0.211 460 L C 2.779 179.728 176.870 0.132 0.000 1.089 460 L CA 1.366 56.238 54.840 0.054 0.000 0.757 460 L CB -0.809 41.280 42.059 0.049 0.000 0.899 460 L HN 0.198 nan 8.230 nan 0.000 0.434 461 A N -0.042 122.871 122.820 0.156 0.000 1.897 461 A HA -0.162 4.159 4.320 0.001 0.000 0.215 461 A C 2.197 179.980 177.584 0.332 0.000 1.181 461 A CA 1.325 53.559 52.037 0.328 0.000 0.620 461 A CB -0.554 18.664 19.000 0.363 0.000 0.821 461 A HN 0.312 nan 8.150 nan 0.000 0.443 462 L N 0.036 121.186 121.223 -0.122 0.000 2.093 462 L HA -0.160 4.181 4.340 0.001 0.000 0.208 462 L C 2.313 179.089 176.870 -0.156 0.000 1.085 462 L CA 2.081 56.541 54.840 -0.634 0.000 0.755 462 L CB -0.867 40.593 42.059 -0.998 0.000 0.904 462 L HN 0.507 nan 8.230 nan 0.000 0.435 463 Q N -1.780 117.995 119.800 -0.041 0.000 2.020 463 Q HA -0.245 4.096 4.340 0.001 0.000 0.198 463 Q C 2.179 178.237 176.000 0.097 0.000 0.974 463 Q CA 1.911 57.721 55.803 0.012 0.000 0.829 463 Q CB -0.579 28.170 28.738 0.019 0.000 0.894 463 Q HN 0.584 nan 8.270 nan 0.000 0.433 464 Y N 0.978 121.307 120.300 0.050 0.000 2.062 464 Y HA -0.388 4.162 4.550 0.001 0.000 0.276 464 Y C 2.344 178.309 175.900 0.108 0.000 1.189 464 Y CA 1.718 59.868 58.100 0.084 0.000 1.130 464 Y CB -0.528 38.019 38.460 0.144 0.000 0.959 464 Y HN 0.163 nan 8.280 nan 0.000 0.499 465 C N -0.137 119.406 119.300 0.405 0.000 2.435 465 C HA -0.126 4.335 4.460 0.001 0.000 0.279 465 C C 2.838 177.904 174.990 0.128 0.000 1.321 465 C CA 0.947 60.146 59.018 0.301 0.000 1.752 465 C CB -1.431 26.588 27.740 0.465 0.000 1.959 465 C HN 0.628 nan 8.230 nan 0.000 0.500 466 L N 0.296 121.576 121.223 0.094 0.000 2.044 466 L HA -0.122 4.218 4.340 0.001 0.000 0.205 466 L C 2.675 179.543 176.870 -0.004 0.000 1.075 466 L CA 1.474 56.338 54.840 0.041 0.000 0.747 466 L CB -0.683 41.368 42.059 -0.012 0.000 0.903 466 L HN 0.395 nan 8.230 nan 0.000 0.435 467 E N 0.001 120.175 120.200 -0.043 0.000 2.147 467 E HA -0.272 4.078 4.350 0.001 0.000 0.199 467 E C 1.783 178.316 176.600 -0.112 0.000 1.005 467 E CA 1.230 57.578 56.400 -0.086 0.000 0.810 467 E CB -0.066 29.557 29.700 -0.128 0.000 0.736 467 E HN 0.421 nan 8.360 nan 0.000 0.460 468 R N -0.932 119.474 120.500 -0.157 0.000 2.388 468 R HA 0.094 4.434 4.340 0.001 0.000 0.247 468 R C 0.964 177.225 176.300 -0.065 0.000 0.931 468 R CA 0.447 56.446 56.100 -0.168 0.000 1.082 468 R CB 0.807 30.913 30.300 -0.325 0.000 1.135 468 R HN 0.286 nan 8.270 nan 0.000 0.525 469 G N 0.317 109.115 108.800 -0.004 0.000 2.217 469 G HA2 -0.318 3.643 3.960 0.001 0.000 0.246 469 G HA3 -0.318 3.643 3.960 0.001 0.000 0.246 469 G C 0.339 175.270 174.900 0.052 0.000 0.990 469 G CA -0.033 45.094 45.100 0.044 0.000 0.627 469 G HN 0.501 nan 8.290 nan 0.000 0.522 470 A N 0.057 122.904 122.820 0.044 0.000 2.425 470 A HA 0.654 4.974 4.320 0.001 0.000 0.242 470 A C 0.505 178.071 177.584 -0.030 0.000 1.077 470 A CA 0.389 52.440 52.037 0.024 0.000 0.781 470 A CB 0.557 19.590 19.000 0.055 0.000 1.020 470 A HN 1.539 nan 8.150 nan 0.000 0.494 471 L N 1.991 123.099 121.223 -0.192 0.000 2.367 471 L HA 0.445 4.786 4.340 0.001 0.000 0.275 471 L C 0.572 177.331 176.870 -0.186 0.000 1.129 471 L CA 0.781 55.321 54.840 -0.500 0.000 0.839 471 L CB 0.804 42.525 42.059 -0.562 0.000 1.133 471 L HN 0.762 nan 8.230 nan 0.000 0.453 472 T N 2.686 117.229 114.554 -0.019 0.000 2.792 472 T HA 0.708 5.058 4.350 0.001 0.000 0.280 472 T C -0.487 174.289 174.700 0.126 0.000 0.990 472 T CA -0.779 61.448 62.100 0.213 0.000 0.960 472 T CB 1.335 70.382 68.868 0.299 0.000 0.939 472 T HN 0.332 nan 8.240 nan 0.000 0.439 473 V N 2.115 122.132 119.914 0.172 0.000 2.628 473 V HA 0.829 4.949 4.120 0.001 0.000 0.306 473 V C 0.621 176.810 176.094 0.159 0.000 1.045 473 V CA -0.820 61.537 62.300 0.094 0.000 0.905 473 V CB 2.084 33.941 31.823 0.056 0.000 0.997 473 V HN 1.207 nan 8.190 nan 0.000 0.436 474 G N 4.675 113.509 108.800 0.056 0.000 2.588 474 G HA2 0.590 4.550 3.960 0.001 0.000 0.312 474 G HA3 0.590 4.550 3.960 0.001 0.000 0.312 474 G C -0.677 174.216 174.900 -0.011 0.000 1.257 474 G CA -0.337 44.796 45.100 0.055 0.000 0.994 474 G HN 0.446 nan 8.290 nan 0.000 0.498 475 I N 3.904 124.486 120.570 0.019 0.000 2.282 475 I HA 0.271 4.441 4.170 0.001 0.000 0.290 475 I C 0.053 176.196 176.117 0.043 0.000 1.090 475 I CA -0.697 60.599 61.300 -0.006 0.000 1.231 475 I CB 0.232 38.236 38.000 0.007 0.000 1.434 475 I HN 0.081 nan 8.210 nan 0.000 0.487 476 V N 4.710 124.665 119.914 0.069 0.000 3.074 476 V HA 0.528 4.649 4.120 0.001 0.000 0.314 476 V C 0.736 176.913 176.094 0.138 0.000 1.117 476 V CA -0.831 61.536 62.300 0.111 0.000 1.014 476 V CB 2.403 34.306 31.823 0.133 0.000 1.057 476 V HN 0.545 nan 8.190 nan 0.000 0.438 477 N N 0.559 119.311 118.700 0.087 0.000 2.333 477 N HA 0.009 4.749 4.740 0.001 0.000 0.183 477 N C 0.893 176.405 175.510 0.003 0.000 1.030 477 N CA 0.766 53.851 53.050 0.058 0.000 0.867 477 N CB 0.154 38.661 38.487 0.033 0.000 1.027 477 N HN 0.710 nan 8.380 nan 0.000 0.435 478 S N 1.013 116.710 115.700 -0.004 0.000 2.558 478 S HA 0.059 4.530 4.470 0.001 0.000 0.291 478 S C 0.270 174.805 174.600 -0.109 0.000 1.306 478 S CA -0.311 57.862 58.200 -0.044 0.000 1.056 478 S CB 0.690 63.879 63.200 -0.018 0.000 0.836 478 S HN 0.239 nan 8.310 nan 0.000 0.504 479 V N 1.003 120.833 119.914 -0.139 0.000 2.432 479 V HA 0.760 4.881 4.120 0.001 0.000 0.275 479 V C 1.206 177.249 176.094 -0.085 0.000 1.043 479 V CA -0.013 62.180 62.300 -0.177 0.000 0.925 479 V CB 0.026 31.751 31.823 -0.164 0.000 0.985 479 V HN 1.240 nan 8.190 nan 0.000 0.466 480 G N 3.401 112.165 108.800 -0.059 0.000 2.234 480 G HA2 -0.277 3.684 3.960 0.001 0.000 0.260 480 G HA3 -0.277 3.684 3.960 0.001 0.000 0.260 480 G C 0.501 175.394 174.900 -0.013 0.000 0.987 480 G CA 0.476 45.562 45.100 -0.024 0.000 0.625 480 G HN 2.097 nan 8.290 nan 0.000 0.532 481 S N 0.617 116.310 115.700 -0.012 0.000 2.806 481 S HA 0.161 4.631 4.470 0.001 0.000 0.334 481 S C 1.547 176.143 174.600 -0.008 0.000 1.226 481 S CA 0.863 59.060 58.200 -0.005 0.000 1.017 481 S CB 0.826 64.031 63.200 0.008 0.000 0.712 481 S HN 1.056 nan 8.310 nan 0.000 0.491 482 S N 2.880 118.569 115.700 -0.018 0.000 2.372 482 S HA -0.278 4.193 4.470 0.001 0.000 0.227 482 S C 1.734 176.306 174.600 -0.045 0.000 1.044 482 S CA 1.815 59.997 58.200 -0.031 0.000 1.050 482 S CB -0.590 62.588 63.200 -0.036 0.000 0.901 482 S HN 0.770 nan 8.310 nan 0.000 0.447 483 M N 1.868 121.438 119.600 -0.050 0.000 2.399 483 M HA -0.243 4.238 4.480 0.001 0.000 0.263 483 M C 2.403 178.677 176.300 -0.044 0.000 1.067 483 M CA 2.424 57.681 55.300 -0.073 0.000 1.084 483 M CB -0.573 32.000 32.600 -0.044 0.000 1.252 483 M HN 0.463 nan 8.290 nan 0.000 0.454 484 S N 0.035 115.740 115.700 0.008 0.000 2.440 484 S HA -0.201 4.269 4.470 0.001 0.000 0.240 484 S C 1.715 176.329 174.600 0.022 0.000 1.014 484 S CA 1.380 59.606 58.200 0.044 0.000 0.980 484 S CB -0.793 62.495 63.200 0.146 0.000 0.775 484 S HN 0.544 nan 8.310 nan 0.000 0.499 485 R N 1.401 121.901 120.500 -0.000 0.000 2.070 485 R HA -0.053 4.288 4.340 0.001 0.000 0.227 485 R C 2.761 179.039 176.300 -0.037 0.000 1.147 485 R CA 1.968 58.060 56.100 -0.013 0.000 0.924 485 R CB -0.563 29.724 30.300 -0.021 0.000 0.827 485 R HN 0.619 nan 8.270 nan 0.000 0.431 486 Q N 0.479 120.241 119.800 -0.065 0.000 2.378 486 Q HA -0.016 4.325 4.340 0.001 0.000 0.205 486 Q C 0.446 176.370 176.000 -0.127 0.000 0.954 486 Q CA 0.903 56.646 55.803 -0.100 0.000 0.901 486 Q CB -0.071 28.599 28.738 -0.113 0.000 0.981 486 Q HN 0.372 nan 8.270 nan 0.000 0.483 487 T N -1.931 112.565 114.554 -0.097 0.000 2.930 487 T HA 0.018 4.368 4.350 0.001 0.000 0.306 487 T C 0.368 175.054 174.700 -0.024 0.000 1.045 487 T CA -0.320 61.745 62.100 -0.058 0.000 1.134 487 T CB 0.930 69.788 68.868 -0.016 0.000 0.961 487 T HN 0.158 nan 8.240 nan 0.000 0.545 488 H N 1.036 120.072 119.070 -0.057 0.000 2.319 488 H HA 0.057 4.614 4.556 0.001 0.000 0.297 488 H C 1.478 176.839 175.328 0.056 0.000 1.097 488 H CA 2.231 58.252 56.048 -0.044 0.000 1.285 488 H CB -0.051 29.524 29.762 -0.310 0.000 1.368 488 H HN 1.003 nan 8.280 nan 0.000 0.495 489 C N -3.495 115.884 119.300 0.132 0.000 3.258 489 C HA 0.905 5.365 4.460 0.001 0.000 0.376 489 C C 0.440 175.437 174.990 0.011 0.000 1.869 489 C CA -0.065 59.030 59.018 0.130 0.000 1.189 489 C CB 1.542 29.449 27.740 0.279 0.000 2.230 489 C HN 0.691 nan 8.230 nan 0.000 0.432 490 G N -0.887 107.879 108.800 -0.056 0.000 2.369 490 G HA2 0.540 4.501 3.960 0.001 0.000 0.293 490 G HA3 0.540 4.501 3.960 0.001 0.000 0.293 490 G C -1.933 172.808 174.900 -0.265 0.000 1.301 490 G CA 0.174 45.178 45.100 -0.160 0.000 0.913 490 G HN 1.759 nan 8.290 nan 0.000 0.540 491 V N 0.458 120.188 119.914 -0.308 0.000 2.962 491 V HA 0.656 4.776 4.120 0.001 0.000 0.313 491 V C -1.004 174.883 176.094 -0.345 0.000 1.099 491 V CA -1.148 60.943 62.300 -0.348 0.000 0.971 491 V CB 2.139 33.817 31.823 -0.242 0.000 1.028 491 V HN 0.808 nan 8.190 nan 0.000 0.430 492 H N 4.380 123.430 119.070 -0.035 0.000 2.581 492 H HA 0.385 4.941 4.556 0.001 0.000 0.308 492 H C 1.273 176.589 175.328 -0.019 0.000 1.040 492 H CA -0.356 55.679 56.048 -0.020 0.000 1.231 492 H CB 1.472 31.226 29.762 -0.014 0.000 1.396 492 H HN 0.796 nan 8.280 nan 0.000 0.467 493 I N 0.524 121.149 120.570 0.092 0.000 2.236 493 I HA -0.297 3.873 4.170 0.001 0.000 0.249 493 I C 0.709 176.861 176.117 0.059 0.000 1.102 493 I CA 1.648 62.981 61.300 0.056 0.000 1.365 493 I CB -0.124 37.906 38.000 0.050 0.000 1.051 493 I HN 0.725 nan 8.210 nan 0.000 0.420 494 N N 1.112 119.858 118.700 0.077 0.000 2.663 494 N HA -0.179 4.562 4.740 0.001 0.000 0.263 494 N C 0.402 175.934 175.510 0.037 0.000 1.109 494 N CA 0.553 53.637 53.050 0.056 0.000 0.701 494 N CB -0.468 38.061 38.487 0.071 0.000 0.879 494 N HN 0.730 nan 8.380 nan 0.000 0.550 495 A N 0.687 123.525 122.820 0.030 0.000 2.287 495 A HA 0.615 4.935 4.320 0.001 0.000 0.214 495 A C 1.126 178.721 177.584 0.017 0.000 1.228 495 A CA 1.480 53.535 52.037 0.030 0.000 0.939 495 A CB 0.639 19.658 19.000 0.032 0.000 0.992 495 A HN 1.537 nan 8.150 nan 0.000 0.502 496 G N -0.730 108.072 108.800 0.003 0.000 2.331 496 G HA2 0.250 4.210 3.960 0.001 0.000 0.402 496 G HA3 0.250 4.210 3.960 0.001 0.000 0.402 496 G C -3.548 171.335 174.900 -0.029 0.000 1.275 496 G CA -0.405 44.686 45.100 -0.014 0.000 1.003 496 G HN 0.124 nan 8.290 nan 0.000 0.500 497 P HA 0.440 nan 4.420 nan 0.000 0.295 497 P C -0.844 176.408 177.300 -0.081 0.000 1.354 497 P CA -0.278 62.786 63.100 -0.059 0.000 0.814 497 P CB 1.479 33.139 31.700 -0.067 0.000 0.935 498 E N 3.531 123.696 120.200 -0.058 0.000 2.105 498 E HA 0.148 4.498 4.350 0.001 0.000 0.285 498 E C 0.666 177.226 176.600 -0.066 0.000 1.055 498 E CA -0.305 56.060 56.400 -0.059 0.000 0.843 498 E CB 0.320 30.008 29.700 -0.020 0.000 1.067 498 E HN 0.445 nan 8.360 nan 0.000 0.398 499 I N 1.797 122.294 120.570 -0.121 0.000 3.941 499 I HA 0.360 4.531 4.170 0.001 0.000 0.321 499 I C 1.040 177.200 176.117 0.072 0.000 1.284 499 I CA -0.545 60.697 61.300 -0.097 0.000 1.226 499 I CB 0.286 38.033 38.000 -0.422 0.000 1.045 499 I HN 0.348 nan 8.210 nan 0.000 0.420 500 G N 1.144 109.976 108.800 0.053 0.000 2.569 500 G HA2 0.270 4.230 3.960 0.001 0.000 0.249 500 G HA3 0.270 4.230 3.960 0.001 0.000 0.249 500 G C 0.570 175.512 174.900 0.070 0.000 1.216 500 G CA -0.349 44.813 45.100 0.102 0.000 0.845 500 G HN 0.002 nan 8.290 nan 0.000 0.568 501 V N 0.828 120.784 119.914 0.070 0.000 3.305 501 V HA 0.373 4.494 4.120 0.001 0.000 0.269 501 V C 1.323 177.425 176.094 0.014 0.000 1.157 501 V CA 1.871 64.196 62.300 0.042 0.000 1.157 501 V CB -0.967 30.877 31.823 0.036 0.000 0.772 501 V HN 0.995 nan 8.190 nan 0.000 0.498 502 A N -1.070 121.757 122.820 0.011 0.000 2.594 502 A HA 0.633 4.954 4.320 0.001 0.000 0.291 502 A C -0.162 177.430 177.584 0.014 0.000 1.105 502 A CA 0.015 52.053 52.037 0.001 0.000 0.694 502 A CB 1.392 20.378 19.000 -0.023 0.000 1.291 502 A HN 0.113 nan 8.150 nan 0.000 0.410 503 S N 0.732 116.447 115.700 0.025 0.000 2.498 503 S HA 0.351 4.821 4.470 0.001 0.000 0.314 503 S C 1.179 175.816 174.600 0.062 0.000 1.141 503 S CA 0.341 58.573 58.200 0.055 0.000 1.087 503 S CB -0.834 62.419 63.200 0.087 0.000 1.178 503 S HN 1.116 nan 8.310 nan 0.000 0.533 504 T N 3.620 118.201 114.554 0.044 0.000 3.207 504 T HA 0.039 4.390 4.350 0.001 0.000 0.229 504 T C 1.809 176.561 174.700 0.087 0.000 0.999 504 T CA 0.525 62.646 62.100 0.036 0.000 1.386 504 T CB -0.595 68.268 68.868 -0.008 0.000 1.130 504 T HN 0.674 nan 8.240 nan 0.000 0.435 505 K N 2.344 122.774 120.400 0.050 0.000 2.127 505 K HA -0.051 4.269 4.320 0.001 0.000 0.208 505 K C 2.548 179.201 176.600 0.089 0.000 1.047 505 K CA 1.505 57.824 56.287 0.054 0.000 0.927 505 K CB -0.859 31.653 32.500 0.020 0.000 0.716 505 K HN 0.406 nan 8.250 nan 0.000 0.450 506 A N 1.428 124.305 122.820 0.095 0.000 1.877 506 A HA -0.193 4.127 4.320 0.001 0.000 0.216 506 A C 2.121 179.786 177.584 0.134 0.000 1.186 506 A CA 1.423 53.517 52.037 0.095 0.000 0.620 506 A CB -1.003 18.047 19.000 0.083 0.000 0.822 506 A HN 0.529 nan 8.150 nan 0.000 0.443 507 Y N 1.999 122.332 120.300 0.055 0.000 1.977 507 Y HA -0.375 4.176 4.550 0.001 0.000 0.264 507 Y C 2.900 178.876 175.900 0.127 0.000 1.167 507 Y CA 3.491 61.644 58.100 0.089 0.000 1.102 507 Y CB -1.056 37.455 38.460 0.085 0.000 0.948 507 Y HN 0.450 nan 8.280 nan 0.000 0.489 508 T N -2.070 112.597 114.554 0.189 0.000 2.699 508 T HA -0.252 4.098 4.350 0.001 0.000 0.268 508 T C 2.038 176.736 174.700 -0.004 0.000 1.036 508 T CA 1.884 64.007 62.100 0.039 0.000 1.147 508 T CB -1.058 67.860 68.868 0.083 0.000 0.862 508 T HN 0.388 nan 8.240 nan 0.000 0.446 509 S N 1.603 117.322 115.700 0.032 0.000 2.345 509 S HA -0.135 4.335 4.470 0.001 0.000 0.220 509 S C 2.291 176.916 174.600 0.043 0.000 1.031 509 S CA 1.235 59.456 58.200 0.034 0.000 0.996 509 S CB -0.485 62.740 63.200 0.040 0.000 0.882 509 S HN 0.608 nan 8.310 nan 0.000 0.445 510 Q N -0.174 119.646 119.800 0.032 0.000 1.998 510 Q HA -0.246 4.094 4.340 0.001 0.000 0.209 510 Q C 1.885 177.910 176.000 0.041 0.000 1.002 510 Q CA 2.186 58.004 55.803 0.024 0.000 0.858 510 Q CB -0.516 28.217 28.738 -0.008 0.000 0.932 510 Q HN 0.548 nan 8.270 nan 0.000 0.416 511 Y N 1.346 121.530 120.300 -0.194 0.000 1.888 511 Y HA -0.382 4.169 4.550 0.001 0.000 0.236 511 Y C 2.068 177.921 175.900 -0.077 0.000 1.145 511 Y CA 2.078 60.064 58.100 -0.190 0.000 1.055 511 Y CB -0.798 37.471 38.460 -0.318 0.000 0.893 511 Y HN 0.127 nan 8.280 nan 0.000 0.506 512 I N -0.164 120.559 120.570 0.256 0.000 2.147 512 I HA -0.478 3.692 4.170 0.001 0.000 0.245 512 I C 2.623 178.802 176.117 0.102 0.000 1.059 512 I CA 1.694 63.077 61.300 0.137 0.000 1.320 512 I CB -1.478 36.544 38.000 0.037 0.000 1.021 512 I HN 0.452 nan 8.210 nan 0.000 0.415 513 A N 1.542 124.413 122.820 0.085 0.000 1.842 513 A HA -0.233 4.087 4.320 0.001 0.000 0.217 513 A C 2.324 179.990 177.584 0.136 0.000 1.206 513 A CA 1.911 53.992 52.037 0.073 0.000 0.630 513 A CB -1.194 17.841 19.000 0.058 0.000 0.839 513 A HN 0.418 nan 8.150 nan 0.000 0.447 514 L N -0.503 120.829 121.223 0.182 0.000 2.103 514 L HA -0.268 4.073 4.340 0.001 0.000 0.215 514 L C 2.544 179.526 176.870 0.186 0.000 1.080 514 L CA 1.568 56.615 54.840 0.346 0.000 0.764 514 L CB -0.686 41.550 42.059 0.295 0.000 0.890 514 L HN 0.318 nan 8.230 nan 0.000 0.435 515 V N -0.522 119.423 119.914 0.051 0.000 2.307 515 V HA -0.295 3.825 4.120 0.001 0.000 0.245 515 V C 2.391 178.412 176.094 -0.123 0.000 1.045 515 V CA 1.978 64.224 62.300 -0.090 0.000 1.024 515 V CB -0.396 31.439 31.823 0.020 0.000 0.651 515 V HN 0.418 nan 8.190 nan 0.000 0.449 516 M N -1.151 118.435 119.600 -0.022 0.000 2.279 516 M HA -0.148 4.332 4.480 0.001 0.000 0.264 516 M C 2.184 178.526 176.300 0.070 0.000 1.062 516 M CA 1.711 56.997 55.300 -0.023 0.000 1.099 516 M CB -0.506 32.085 32.600 -0.015 0.000 1.394 516 M HN 0.375 nan 8.290 nan 0.000 0.426 517 F N 1.780 121.676 119.950 -0.089 0.000 2.075 517 F HA -0.089 4.438 4.527 0.001 0.000 0.297 517 F C 2.477 178.157 175.800 -0.201 0.000 1.113 517 F CA 1.401 59.391 58.000 -0.018 0.000 1.218 517 F CB -0.917 38.219 39.000 0.228 0.000 0.984 517 F HN 0.078 nan 8.300 nan 0.000 0.472 518 A N 0.379 122.825 122.820 -0.624 0.000 1.972 518 A HA -0.130 4.191 4.320 0.001 0.000 0.219 518 A C 2.387 179.737 177.584 -0.390 0.000 1.169 518 A CA 1.655 53.075 52.037 -1.029 0.000 0.635 518 A CB -1.047 17.093 19.000 -1.432 0.000 0.810 518 A HN 0.471 nan 8.150 nan 0.000 0.446 519 L N -1.059 120.016 121.223 -0.245 0.000 2.044 519 L HA -0.120 4.221 4.340 0.001 0.000 0.205 519 L C 2.857 179.756 176.870 0.049 0.000 1.075 519 L CA 1.307 56.044 54.840 -0.172 0.000 0.747 519 L CB -0.624 41.240 42.059 -0.324 0.000 0.903 519 L HN 0.285 nan 8.230 nan 0.000 0.435 520 S N 0.355 116.089 115.700 0.058 0.000 2.378 520 S HA -0.235 4.236 4.470 0.001 0.000 0.229 520 S C 1.950 176.621 174.600 0.117 0.000 1.052 520 S CA 1.777 60.047 58.200 0.118 0.000 1.084 520 S CB -0.532 62.777 63.200 0.180 0.000 0.950 520 S HN 0.277 nan 8.310 nan 0.000 0.440 521 L N 1.319 122.597 121.223 0.092 0.000 2.131 521 L HA -0.063 4.277 4.340 0.001 0.000 0.210 521 L C 2.072 178.968 176.870 0.043 0.000 1.092 521 L CA 1.290 56.166 54.840 0.060 0.000 0.759 521 L CB -0.521 41.532 42.059 -0.010 0.000 0.903 521 L HN 0.350 nan 8.230 nan 0.000 0.435 522 S N -1.039 114.701 115.700 0.066 0.000 2.582 522 S HA 0.034 4.505 4.470 0.001 0.000 0.234 522 S C 1.350 175.937 174.600 -0.022 0.000 0.961 522 S CA -0.113 58.120 58.200 0.056 0.000 0.953 522 S CB -0.484 62.777 63.200 0.102 0.000 0.800 522 S HN 0.470 nan 8.310 nan 0.000 0.471 523 N N 1.909 120.615 118.700 0.010 0.000 2.381 523 N HA -0.126 4.615 4.740 0.001 0.000 0.182 523 N C 0.636 176.055 175.510 -0.152 0.000 1.025 523 N CA 1.146 54.137 53.050 -0.099 0.000 0.888 523 N CB -0.626 37.890 38.487 0.049 0.000 0.965 523 N HN 0.323 nan 8.380 nan 0.000 0.438 524 D N -0.224 120.122 120.400 -0.089 0.000 2.336 524 D HA 0.070 4.711 4.640 0.001 0.000 0.228 524 D C -0.807 175.444 176.300 -0.083 0.000 1.120 524 D CA -0.070 53.887 54.000 -0.072 0.000 0.839 524 D CB -0.136 40.644 40.800 -0.033 0.000 0.932 524 D HN 0.186 nan 8.370 nan 0.000 0.509 525 S N -0.039 115.585 115.700 -0.127 0.000 2.433 525 S HA 0.312 4.782 4.470 0.001 0.000 0.310 525 S C 1.449 175.979 174.600 -0.117 0.000 1.097 525 S CA -0.700 57.438 58.200 -0.103 0.000 1.103 525 S CB 0.413 63.559 63.200 -0.090 0.000 0.992 525 S HN 0.150 nan 8.310 nan 0.000 0.469 526 I N 4.084 124.610 120.570 -0.074 0.000 2.617 526 I HA -0.010 4.160 4.170 0.001 0.000 0.256 526 I C 2.080 178.169 176.117 -0.047 0.000 1.167 526 I CA 0.534 61.797 61.300 -0.062 0.000 1.469 526 I CB -0.430 37.546 38.000 -0.040 0.000 1.098 526 I HN 0.698 nan 8.210 nan 0.000 0.436 527 S N 0.666 116.343 115.700 -0.038 0.000 2.701 527 S HA 0.174 4.644 4.470 0.001 0.000 0.220 527 S C 1.653 176.242 174.600 -0.018 0.000 0.954 527 S CA -0.118 58.069 58.200 -0.021 0.000 0.936 527 S CB -0.119 63.073 63.200 -0.013 0.000 0.777 527 S HN 0.388 nan 8.310 nan 0.000 0.518 528 R N 0.300 120.776 120.500 -0.040 0.000 2.369 528 R HA 0.329 4.669 4.340 0.001 0.000 0.210 528 R C 1.631 177.923 176.300 -0.013 0.000 0.881 528 R CA 0.053 56.142 56.100 -0.020 0.000 1.031 528 R CB -0.416 29.864 30.300 -0.033 0.000 1.184 528 R HN 0.250 nan 8.270 nan 0.000 0.581 529 K N 1.279 121.635 120.400 -0.074 0.000 2.144 529 K HA -0.136 4.185 4.320 0.001 0.000 0.209 529 K C 1.886 178.518 176.600 0.055 0.000 1.047 529 K CA 1.856 58.122 56.287 -0.036 0.000 0.927 529 K CB -0.844 31.626 32.500 -0.050 0.000 0.716 529 K HN 0.278 nan 8.250 nan 0.000 0.454 530 G N 0.368 109.189 108.800 0.035 0.000 2.586 530 G HA2 -0.371 3.590 3.960 0.001 0.000 0.218 530 G HA3 -0.371 3.590 3.960 0.001 0.000 0.218 530 G C 1.522 176.459 174.900 0.062 0.000 1.216 530 G CA 1.381 46.507 45.100 0.042 0.000 0.786 530 G HN 0.470 nan 8.290 nan 0.000 0.583 531 R N -0.833 119.710 120.500 0.072 0.000 2.276 531 R HA 0.084 4.425 4.340 0.001 0.000 0.203 531 R C 2.065 178.419 176.300 0.091 0.000 1.017 531 R CA 0.875 57.017 56.100 0.069 0.000 1.010 531 R CB -0.537 29.799 30.300 0.060 0.000 0.900 531 R HN 0.578 nan 8.270 nan 0.000 0.469 532 H N 0.768 119.834 119.070 -0.007 0.000 2.284 532 H HA -0.041 4.515 4.556 0.001 0.000 0.304 532 H C 1.218 176.546 175.328 -0.001 0.000 1.069 532 H CA 1.998 58.038 56.048 -0.012 0.000 1.327 532 H CB 0.297 30.050 29.762 -0.016 0.000 1.387 532 H HN 0.407 nan 8.280 nan 0.000 0.498 533 E N 0.421 120.703 120.200 0.137 0.000 2.204 533 E HA -0.137 4.214 4.350 0.001 0.000 0.194 533 E C 2.099 178.731 176.600 0.053 0.000 0.989 533 E CA 0.241 56.690 56.400 0.082 0.000 0.824 533 E CB 0.120 29.866 29.700 0.077 0.000 0.756 533 E HN 0.494 nan 8.360 nan 0.000 0.477 534 E N 1.041 121.267 120.200 0.044 0.000 2.023 534 E HA -0.223 4.127 4.350 0.001 0.000 0.196 534 E C 2.063 178.667 176.600 0.007 0.000 1.003 534 E CA 1.152 57.566 56.400 0.023 0.000 0.809 534 E CB -0.034 29.678 29.700 0.020 0.000 0.755 534 E HN 0.254 nan 8.360 nan 0.000 0.449 535 I N 0.522 121.083 120.570 -0.014 0.000 2.286 535 I HA -0.248 3.923 4.170 0.001 0.000 0.245 535 I C 2.412 178.518 176.117 -0.017 0.000 1.104 535 I CA 0.695 61.971 61.300 -0.041 0.000 1.397 535 I CB -0.084 37.859 38.000 -0.094 0.000 1.072 535 I HN 0.148 nan 8.210 nan 0.000 0.417 536 I N 0.210 120.773 120.570 -0.011 0.000 2.202 536 I HA -0.260 3.910 4.170 0.001 0.000 0.242 536 I C 2.525 178.759 176.117 0.196 0.000 1.091 536 I CA 1.136 62.467 61.300 0.053 0.000 1.368 536 I CB -0.362 37.638 38.000 -0.000 0.000 1.058 536 I HN 0.097 nan 8.210 nan 0.000 0.410 537 K N 0.842 121.327 120.400 0.141 0.000 2.009 537 K HA -0.137 4.183 4.320 0.001 0.000 0.210 537 K C 2.121 178.739 176.600 0.030 0.000 1.049 537 K CA 1.755 58.106 56.287 0.106 0.000 0.929 537 K CB -1.043 31.492 32.500 0.058 0.000 0.714 537 K HN 0.433 nan 8.250 nan 0.000 0.440 538 G N 1.343 110.152 108.800 0.016 0.000 2.479 538 G HA2 -0.204 3.756 3.960 0.001 0.000 0.220 538 G HA3 -0.204 3.756 3.960 0.001 0.000 0.220 538 G C 1.679 176.572 174.900 -0.012 0.000 1.115 538 G CA 0.405 45.498 45.100 -0.013 0.000 0.757 538 G HN 0.151 nan 8.290 nan 0.000 0.560 539 L N -0.449 120.795 121.223 0.035 0.000 2.046 539 L HA -0.127 4.214 4.340 0.001 0.000 0.208 539 L C 2.980 179.873 176.870 0.039 0.000 1.077 539 L CA 1.527 56.404 54.840 0.062 0.000 0.747 539 L CB -0.356 41.788 42.059 0.142 0.000 0.896 539 L HN 0.297 nan 8.230 nan 0.000 0.432 540 Q N -0.051 119.723 119.800 -0.043 0.000 2.170 540 Q HA -0.207 4.134 4.340 0.001 0.000 0.203 540 Q C 1.928 177.794 176.000 -0.224 0.000 0.976 540 Q CA 1.177 56.718 55.803 -0.437 0.000 0.858 540 Q CB 0.246 28.381 28.738 -1.006 0.000 0.907 540 Q HN 0.288 nan 8.270 nan 0.000 0.433 541 K N 0.349 120.672 120.400 -0.129 0.000 2.296 541 K HA -0.042 4.278 4.320 0.001 0.000 0.200 541 K C 1.990 178.559 176.600 -0.053 0.000 1.048 541 K CA 0.178 56.414 56.287 -0.084 0.000 0.966 541 K CB -0.037 32.425 32.500 -0.064 0.000 0.754 541 K HN 0.278 nan 8.250 nan 0.000 0.466 542 I N 1.807 122.351 120.570 -0.043 0.000 2.068 542 I HA -0.260 3.911 4.170 0.001 0.000 0.238 542 I C -0.750 175.353 176.117 -0.022 0.000 1.046 542 I CA 1.862 63.140 61.300 -0.037 0.000 1.306 542 I CB -2.092 35.883 38.000 -0.042 0.000 1.023 542 I HN 0.015 nan 8.210 nan 0.000 0.399 543 P HA -0.193 nan 4.420 nan 0.000 0.215 543 P C 1.536 178.832 177.300 -0.006 0.000 1.157 543 P CA 1.780 64.893 63.100 0.021 0.000 0.874 543 P CB -0.284 31.466 31.700 0.083 0.000 0.790 544 E N 0.448 120.639 120.200 -0.015 0.000 2.110 544 E HA -0.248 4.102 4.350 0.001 0.000 0.193 544 E C 1.825 178.410 176.600 -0.024 0.000 0.988 544 E CA 1.198 57.585 56.400 -0.023 0.000 0.804 544 E CB -1.085 28.597 29.700 -0.029 0.000 0.745 544 E HN 0.369 nan 8.360 nan 0.000 0.458 545 Q N 0.159 119.941 119.800 -0.029 0.000 2.170 545 Q HA -0.107 4.233 4.340 0.001 0.000 0.203 545 Q C 2.331 178.309 176.000 -0.036 0.000 0.976 545 Q CA 0.960 56.744 55.803 -0.031 0.000 0.858 545 Q CB -0.088 28.629 28.738 -0.035 0.000 0.907 545 Q HN 0.363 nan 8.270 nan 0.000 0.433 546 I N 1.529 122.074 120.570 -0.042 0.000 2.208 546 I HA -0.269 3.902 4.170 0.001 0.000 0.245 546 I C 2.030 178.106 176.117 -0.068 0.000 1.097 546 I CA 1.546 62.810 61.300 -0.059 0.000 1.363 546 I CB -0.950 37.015 38.000 -0.059 0.000 1.051 546 I HN 0.200 nan 8.210 nan 0.000 0.413 547 K N 0.354 120.728 120.400 -0.043 0.000 2.097 547 K HA -0.210 4.110 4.320 0.001 0.000 0.206 547 K C 2.071 178.660 176.600 -0.019 0.000 1.049 547 K CA 1.240 57.511 56.287 -0.026 0.000 0.933 547 K CB -0.144 32.355 32.500 -0.001 0.000 0.717 547 K HN 0.301 nan 8.250 nan 0.000 0.442 548 Q N 0.155 119.944 119.800 -0.019 0.000 2.291 548 Q HA -0.074 4.267 4.340 0.001 0.000 0.205 548 Q C 1.866 177.856 176.000 -0.016 0.000 0.970 548 Q CA 0.819 56.616 55.803 -0.011 0.000 0.876 548 Q CB 0.185 28.916 28.738 -0.011 0.000 0.935 548 Q HN 0.082 nan 8.270 nan 0.000 0.455 549 V N -0.394 119.499 119.914 -0.036 0.000 2.649 549 V HA -0.109 4.012 4.120 0.001 0.000 0.248 549 V C 1.826 177.880 176.094 -0.066 0.000 1.054 549 V CA 0.948 63.222 62.300 -0.042 0.000 1.073 549 V CB -0.316 31.478 31.823 -0.049 0.000 0.699 549 V HN 0.304 nan 8.190 nan 0.000 0.463 550 L N -0.349 120.804 121.223 -0.117 0.000 2.201 550 L HA -0.115 4.225 4.340 0.001 0.000 0.212 550 L C 2.479 179.357 176.870 0.013 0.000 1.105 550 L CA 1.341 56.062 54.840 -0.198 0.000 0.775 550 L CB -0.473 41.345 42.059 -0.402 0.000 0.913 550 L HN 0.252 nan 8.230 nan 0.000 0.440 551 K N 0.168 120.591 120.400 0.037 0.000 2.147 551 K HA -0.110 4.211 4.320 0.001 0.000 0.205 551 K C 1.717 178.353 176.600 0.060 0.000 1.049 551 K CA 0.917 57.247 56.287 0.072 0.000 0.936 551 K CB -0.089 32.438 32.500 0.045 0.000 0.722 551 K HN 0.220 nan 8.250 nan 0.000 0.446 552 L N 1.312 122.554 121.223 0.032 0.000 2.749 552 L HA -0.115 4.226 4.340 0.001 0.000 0.245 552 L C 1.983 178.883 176.870 0.050 0.000 1.156 552 L CA 0.534 55.389 54.840 0.026 0.000 0.890 552 L CB -0.289 41.775 42.059 0.009 0.000 1.036 552 L HN 0.339 nan 8.230 nan 0.000 0.441 553 E N 0.176 120.436 120.200 0.100 0.000 2.106 553 E HA -0.197 4.153 4.350 0.001 0.000 0.192 553 E C 1.529 178.155 176.600 0.043 0.000 0.984 553 E CA 0.805 57.303 56.400 0.164 0.000 0.806 553 E CB 0.290 30.209 29.700 0.366 0.000 0.750 553 E HN 0.540 nan 8.360 nan 0.000 0.458 554 N N 1.248 119.957 118.700 0.015 0.000 2.013 554 N HA -0.184 4.556 4.740 0.001 0.000 0.195 554 N C 1.694 177.154 175.510 -0.083 0.000 1.051 554 N CA 1.199 54.214 53.050 -0.058 0.000 0.851 554 N CB -0.391 38.078 38.487 -0.031 0.000 1.044 554 N HN 0.067 nan 8.380 nan 0.000 0.422 555 K N 0.566 120.940 120.400 -0.044 0.000 2.052 555 K HA -0.139 4.181 4.320 0.001 0.000 0.215 555 K C 2.046 178.615 176.600 -0.052 0.000 1.053 555 K CA 1.452 57.713 56.287 -0.043 0.000 0.934 555 K CB -0.352 32.134 32.500 -0.024 0.000 0.717 555 K HN 0.134 nan 8.250 nan 0.000 0.450 556 I N 1.063 121.613 120.570 -0.033 0.000 2.194 556 I HA -0.383 3.788 4.170 0.001 0.000 0.246 556 I C 2.310 178.379 176.117 -0.080 0.000 1.093 556 I CA 1.459 62.752 61.300 -0.012 0.000 1.355 556 I CB -0.265 37.776 38.000 0.069 0.000 1.046 556 I HN 0.220 nan 8.210 nan 0.000 0.413 557 K N 0.482 120.741 120.400 -0.236 0.000 2.001 557 K HA -0.261 4.060 4.320 0.001 0.000 0.214 557 K C 1.807 178.285 176.600 -0.204 0.000 1.050 557 K CA 2.297 58.337 56.287 -0.411 0.000 0.934 557 K CB -0.502 31.644 32.500 -0.590 0.000 0.718 557 K HN 0.247 nan 8.250 nan 0.000 0.443 558 D N 0.757 121.067 120.400 -0.149 0.000 2.182 558 D HA -0.153 4.487 4.640 0.001 0.000 0.201 558 D C 1.744 178.010 176.300 -0.055 0.000 0.986 558 D CA 0.557 54.503 54.000 -0.091 0.000 0.847 558 D CB -0.053 40.702 40.800 -0.074 0.000 0.942 558 D HN -0.025 nan 8.370 nan 0.000 0.467 559 L N 0.084 121.280 121.223 -0.045 0.000 2.042 559 L HA -0.180 4.160 4.340 0.001 0.000 0.210 559 L C 1.892 178.760 176.870 -0.004 0.000 1.076 559 L CA 1.377 56.206 54.840 -0.019 0.000 0.749 559 L CB -0.387 41.667 42.059 -0.008 0.000 0.893 559 L HN 0.191 nan 8.230 nan 0.000 0.432 560 C N 0.175 119.475 119.300 0.001 0.000 2.430 560 C HA -0.067 4.393 4.460 0.001 0.000 0.288 560 C C 2.228 177.229 174.990 0.019 0.000 1.448 560 C CA 0.599 59.635 59.018 0.029 0.000 1.784 560 C CB -1.684 26.095 27.740 0.064 0.000 1.776 560 C HN 0.618 nan 8.230 nan 0.000 0.547 561 N N 0.930 119.629 118.700 -0.001 0.000 2.415 561 N HA -0.043 4.698 4.740 0.001 0.000 0.176 561 N C 1.485 176.996 175.510 0.002 0.000 1.042 561 N CA 1.145 54.194 53.050 -0.001 0.000 0.902 561 N CB -0.370 38.108 38.487 -0.014 0.000 0.986 561 N HN 0.644 nan 8.380 nan 0.000 0.447 562 S N -0.331 115.369 115.700 0.000 0.000 2.685 562 S HA 0.332 4.803 4.470 0.001 0.000 0.240 562 S C 0.331 174.938 174.600 0.012 0.000 0.967 562 S CA -0.341 57.861 58.200 0.004 0.000 1.009 562 S CB -0.419 62.780 63.200 -0.002 0.000 0.776 562 S HN 0.252 nan 8.310 nan 0.000 0.467 568 K N -0.335 120.094 120.400 0.048 0.000 2.665 568 K HA 0.307 4.628 4.320 0.001 0.000 0.197 568 K C -0.208 176.443 176.600 0.085 0.000 1.463 568 K CA 0.374 56.695 56.287 0.058 0.000 1.107 568 K CB 0.912 33.439 32.500 0.044 0.000 1.584 568 K HN 0.424 nan 8.250 nan 0.000 0.558 569 S N 0.333 116.084 115.700 0.084 0.000 2.535 569 S HA 0.565 5.035 4.470 0.001 0.000 0.272 569 S C -1.931 172.721 174.600 0.086 0.000 1.149 569 S CA -0.695 57.575 58.200 0.117 0.000 0.888 569 S CB 0.989 64.276 63.200 0.146 0.000 1.110 569 S HN 0.135 nan 8.310 nan 0.000 0.463 570 L N 4.950 126.218 121.223 0.075 0.000 2.356 570 L HA 0.609 4.949 4.340 0.001 0.000 0.277 570 L C -1.338 175.559 176.870 0.045 0.000 0.996 570 L CA -0.894 53.975 54.840 0.048 0.000 0.822 570 L CB 1.439 43.517 42.059 0.030 0.000 1.256 570 L HN 0.681 nan 8.230 nan 0.000 0.413 571 L N 5.532 126.785 121.223 0.050 0.000 2.255 571 L HA 0.354 4.694 4.340 0.001 0.000 0.289 571 L C -0.722 176.185 176.870 0.061 0.000 1.046 571 L CA -0.688 54.186 54.840 0.057 0.000 0.816 571 L CB 1.511 43.608 42.059 0.063 0.000 1.197 571 L HN 0.520 nan 8.230 nan 0.000 0.427 572 L N 5.021 126.289 121.223 0.074 0.000 2.350 572 L HA 0.405 4.746 4.340 0.001 0.000 0.275 572 L C -0.273 176.701 176.870 0.174 0.000 1.099 572 L CA 0.090 55.009 54.840 0.131 0.000 0.808 572 L CB 1.121 43.272 42.059 0.154 0.000 1.149 572 L HN 0.349 nan 8.230 nan 0.000 0.442 573 L N 2.480 123.854 121.223 0.251 0.000 2.406 573 L HA 0.792 5.132 4.340 0.001 0.000 0.272 573 L C -0.015 177.078 176.870 0.372 0.000 0.980 573 L CA -0.066 54.924 54.840 0.249 0.000 0.831 573 L CB 1.326 43.485 42.059 0.167 0.000 1.253 573 L HN 0.730 nan 8.230 nan 0.000 0.406 574 G N 3.197 112.174 108.800 0.295 0.000 2.704 574 G HA2 0.761 4.722 3.960 0.001 0.000 0.293 574 G HA3 0.761 4.722 3.960 0.001 0.000 0.293 574 G C -1.668 173.390 174.900 0.263 0.000 1.421 574 G CA -0.628 44.628 45.100 0.261 0.000 0.870 574 G HN 0.574 nan 8.290 nan 0.000 0.492 575 R N -0.227 120.380 120.500 0.178 0.000 2.692 575 R HA 0.628 4.968 4.340 0.001 0.000 0.269 575 R C 0.532 176.863 176.300 0.051 0.000 1.030 575 R CA 0.635 56.724 56.100 -0.018 0.000 0.882 575 R CB 1.295 31.488 30.300 -0.178 0.000 1.250 575 R HN 2.408 nan 8.270 nan 0.000 0.465 576 G N 1.560 110.288 108.800 -0.120 0.000 2.539 576 G HA2 -0.395 3.566 3.960 0.001 0.000 0.256 576 G HA3 -0.395 3.566 3.960 0.001 0.000 0.256 576 G C 0.135 175.102 174.900 0.112 0.000 1.233 576 G CA 0.482 45.619 45.100 0.061 0.000 0.936 576 G HN 0.642 nan 8.290 nan 0.000 0.571 577 Y N 0.606 121.017 120.300 0.185 0.000 2.102 577 Y HA -0.165 4.386 4.550 0.001 0.000 0.280 577 Y C 3.140 179.079 175.900 0.064 0.000 1.178 577 Y CA 2.545 60.713 58.100 0.114 0.000 1.146 577 Y CB -0.162 38.366 38.460 0.113 0.000 0.968 577 Y HN 0.360 nan 8.280 nan 0.000 0.504 578 Q N -0.832 119.084 119.800 0.192 0.000 2.431 578 Q HA -0.038 4.302 4.340 0.001 0.000 0.210 578 Q C 1.574 177.475 176.000 -0.165 0.000 0.958 578 Q CA 0.244 56.001 55.803 -0.077 0.000 0.957 578 Q CB -0.851 27.779 28.738 -0.180 0.000 1.007 578 Q HN 0.550 nan 8.270 nan 0.000 0.511 579 F N 0.479 120.349 119.950 -0.133 0.000 2.558 579 F HA 0.070 4.598 4.527 0.001 0.000 0.298 579 F C 1.713 177.403 175.800 -0.182 0.000 1.119 579 F CA 0.588 58.491 58.000 -0.161 0.000 1.451 579 F CB 0.185 39.111 39.000 -0.124 0.000 1.091 579 F HN 0.090 nan 8.300 nan 0.000 0.563 580 A N -0.040 122.593 122.820 -0.310 0.000 1.872 580 A HA -0.120 4.201 4.320 0.001 0.000 0.214 580 A C 2.256 179.598 177.584 -0.403 0.000 1.187 580 A CA 2.004 53.822 52.037 -0.365 0.000 0.614 580 A CB -1.486 17.453 19.000 -0.102 0.000 0.826 580 A HN 0.433 nan 8.150 nan 0.000 0.442 581 T N -0.727 113.641 114.554 -0.309 0.000 2.759 581 T HA -0.085 4.265 4.350 0.001 0.000 0.269 581 T C 1.978 176.428 174.700 -0.417 0.000 1.042 581 T CA 1.740 63.641 62.100 -0.332 0.000 1.140 581 T CB -0.763 67.863 68.868 -0.403 0.000 0.864 581 T HN 0.593 nan 8.240 nan 0.000 0.455 582 A N 2.318 124.800 122.820 -0.563 0.000 1.859 582 A HA -0.010 4.310 4.320 0.001 0.000 0.217 582 A C 2.393 179.769 177.584 -0.346 0.000 1.198 582 A CA 1.841 53.673 52.037 -0.342 0.000 0.629 582 A CB -1.085 17.719 19.000 -0.326 0.000 0.830 582 A HN 0.539 nan 8.150 nan 0.000 0.446 583 L N -0.878 119.990 121.223 -0.592 0.000 2.275 583 L HA -0.110 4.230 4.340 0.001 0.000 0.215 583 L C 2.464 178.986 176.870 -0.580 0.000 1.119 583 L CA 1.228 55.722 54.840 -0.576 0.000 0.790 583 L CB -0.413 41.186 42.059 -0.766 0.000 0.919 583 L HN 0.414 nan 8.230 nan 0.000 0.443 584 E N 0.954 120.817 120.200 -0.561 0.000 2.016 584 E HA -0.116 4.235 4.350 0.001 0.000 0.190 584 E C 2.235 178.726 176.600 -0.181 0.000 0.985 584 E CA 1.545 57.754 56.400 -0.319 0.000 0.802 584 E CB -0.687 28.777 29.700 -0.393 0.000 0.762 584 E HN 0.226 nan 8.360 nan 0.000 0.448 585 G N 0.745 109.458 108.800 -0.145 0.000 2.476 585 G HA2 -0.311 3.650 3.960 0.001 0.000 0.218 585 G HA3 -0.311 3.650 3.960 0.001 0.000 0.218 585 G C 1.753 176.616 174.900 -0.061 0.000 1.164 585 G CA 1.902 46.969 45.100 -0.055 0.000 0.768 585 G HN 0.480 nan 8.290 nan 0.000 0.560 586 A N 0.214 122.982 122.820 -0.087 0.000 1.927 586 A HA -0.085 4.235 4.320 0.001 0.000 0.220 586 A C 2.404 179.932 177.584 -0.093 0.000 1.185 586 A CA 1.984 53.960 52.037 -0.102 0.000 0.639 586 A CB -0.460 18.467 19.000 -0.121 0.000 0.820 586 A HN 0.461 nan 8.150 nan 0.000 0.451 587 L N -0.726 120.464 121.223 -0.054 0.000 2.068 587 L HA -0.075 4.266 4.340 0.001 0.000 0.204 587 L C 2.291 179.134 176.870 -0.044 0.000 1.076 587 L CA 1.865 56.702 54.840 -0.005 0.000 0.753 587 L CB -0.405 41.727 42.059 0.121 0.000 0.910 587 L HN 0.174 nan 8.230 nan 0.000 0.439 588 K N 0.105 120.473 120.400 -0.053 0.000 2.001 588 K HA -0.181 4.140 4.320 0.001 0.000 0.214 588 K C 2.097 178.656 176.600 -0.068 0.000 1.050 588 K CA 1.762 58.012 56.287 -0.061 0.000 0.934 588 K CB -0.908 31.557 32.500 -0.058 0.000 0.718 588 K HN 0.290 nan 8.250 nan 0.000 0.443 589 I N 1.842 122.379 120.570 -0.055 0.000 2.118 589 I HA -0.294 3.877 4.170 0.001 0.000 0.241 589 I C 2.321 178.398 176.117 -0.067 0.000 1.070 589 I CA 1.478 62.750 61.300 -0.047 0.000 1.327 589 I CB -1.000 36.976 38.000 -0.039 0.000 1.034 589 I HN 0.252 nan 8.210 nan 0.000 0.405 590 K N 0.597 120.942 120.400 -0.090 0.000 2.020 590 K HA -0.221 4.100 4.320 0.001 0.000 0.212 590 K C 2.044 178.572 176.600 -0.119 0.000 1.050 590 K CA 1.910 58.148 56.287 -0.083 0.000 0.929 590 K CB -0.114 32.329 32.500 -0.095 0.000 0.714 590 K HN 0.481 nan 8.250 nan 0.000 0.443 591 E N 0.264 120.366 120.200 -0.163 0.000 2.014 591 E HA -0.116 4.235 4.350 0.001 0.000 0.190 591 E C 2.168 178.485 176.600 -0.473 0.000 0.980 591 E CA 0.865 57.092 56.400 -0.289 0.000 0.807 591 E CB -0.155 29.440 29.700 -0.176 0.000 0.770 591 E HN 0.105 nan 8.360 nan 0.000 0.451 592 I N 1.558 121.965 120.570 -0.272 0.000 2.060 592 I HA -0.278 3.893 4.170 0.001 0.000 0.233 592 I C 2.582 178.572 176.117 -0.212 0.000 1.054 592 I CA 1.742 62.905 61.300 -0.228 0.000 1.318 592 I CB -0.484 37.454 38.000 -0.104 0.000 1.054 592 I HN 0.076 nan 8.210 nan 0.000 0.395 593 S N -0.973 114.662 115.700 -0.108 0.000 2.603 593 S HA -0.173 4.297 4.470 0.001 0.000 0.229 593 S C 0.778 175.431 174.600 0.088 0.000 0.972 593 S CA -0.024 58.163 58.200 -0.022 0.000 0.935 593 S CB -0.812 62.387 63.200 -0.001 0.000 0.769 593 S HN 0.416 nan 8.310 nan 0.000 0.536 594 Y N -0.486 119.811 120.300 -0.005 0.000 3.396 594 Y HA -0.217 4.334 4.550 0.001 0.000 0.214 594 Y C 0.477 176.392 175.900 0.025 0.000 1.203 594 Y CA 0.643 58.749 58.100 0.011 0.000 1.401 594 Y CB -2.445 36.017 38.460 0.003 0.000 1.409 594 Y HN 0.517 nan 8.280 nan 0.000 0.594 595 M N -1.267 118.427 119.600 0.156 0.000 2.474 595 M HA 0.492 4.973 4.480 0.001 0.000 0.238 595 M C 0.274 176.670 176.300 0.161 0.000 1.111 595 M CA -0.647 54.731 55.300 0.131 0.000 1.025 595 M CB 0.843 33.493 32.600 0.083 0.000 1.348 595 M HN 0.264 nan 8.290 nan 0.000 0.579 596 H N -0.546 118.561 119.070 0.061 0.000 2.492 596 H HA 0.625 5.181 4.556 0.001 0.000 0.345 596 H C -1.551 173.803 175.328 0.044 0.000 1.136 596 H CA -0.213 55.867 56.048 0.054 0.000 1.202 596 H CB 1.580 31.372 29.762 0.050 0.000 1.524 596 H HN 0.503 nan 8.280 nan 0.000 0.506 597 S N 2.529 117.871 115.700 -0.596 0.000 2.697 597 S HA 0.486 4.957 4.470 0.001 0.000 0.289 597 S C -1.736 172.636 174.600 -0.380 0.000 1.149 597 S CA -0.759 57.252 58.200 -0.315 0.000 0.850 597 S CB 1.365 64.471 63.200 -0.157 0.000 1.151 597 S HN 0.780 nan 8.310 nan 0.000 0.491 598 E N 0.232 120.364 120.200 -0.113 0.000 2.481 598 E HA 0.426 4.777 4.350 0.001 0.000 0.301 598 E C -0.919 175.685 176.600 0.006 0.000 0.948 598 E CA -0.608 55.772 56.400 -0.033 0.000 0.804 598 E CB 1.044 30.787 29.700 0.070 0.000 1.265 598 E HN 0.771 nan 8.360 nan 0.000 0.406 599 G N 2.053 110.843 108.800 -0.017 0.000 2.356 599 G HA2 0.540 4.500 3.960 0.001 0.000 0.298 599 G HA3 0.540 4.500 3.960 0.001 0.000 0.298 599 G C -0.322 174.645 174.900 0.112 0.000 1.145 599 G CA -0.324 44.780 45.100 0.007 0.000 0.850 599 G HN 0.317 nan 8.290 nan 0.000 0.487 600 V N 1.480 121.508 119.914 0.191 0.000 2.914 600 V HA 0.503 4.623 4.120 0.001 0.000 0.314 600 V C -0.118 176.168 176.094 0.321 0.000 1.084 600 V CA -1.440 61.017 62.300 0.261 0.000 0.963 600 V CB 1.709 33.615 31.823 0.139 0.000 1.025 600 V HN 0.608 nan 8.190 nan 0.000 0.432 601 L N 3.256 124.587 121.223 0.179 0.000 2.513 601 L HA 0.532 4.873 4.340 0.001 0.000 0.272 601 L C 0.761 177.607 176.870 -0.042 0.000 1.187 601 L CA 0.554 55.307 54.840 -0.144 0.000 0.895 601 L CB 0.196 41.964 42.059 -0.486 0.000 1.147 601 L HN 1.031 nan 8.230 nan 0.000 0.483 602 A N 3.905 126.716 122.820 -0.015 0.000 2.371 602 A HA 0.521 4.842 4.320 0.001 0.000 0.257 602 A C 1.189 178.754 177.584 -0.032 0.000 1.089 602 A CA 0.125 52.170 52.037 0.013 0.000 0.794 602 A CB -0.138 18.900 19.000 0.063 0.000 1.029 602 A HN 1.761 nan 8.150 nan 0.000 0.488 603 G N 0.911 109.707 108.800 -0.007 0.000 2.198 603 G HA2 -0.223 3.738 3.960 0.001 0.000 0.260 603 G HA3 -0.223 3.738 3.960 0.001 0.000 0.260 603 G C 0.533 175.411 174.900 -0.035 0.000 1.025 603 G CA 0.697 45.788 45.100 -0.016 0.000 0.769 603 G HN 0.711 nan 8.290 nan 0.000 0.507 604 E N -0.842 119.336 120.200 -0.036 0.000 2.107 604 E HA 0.239 4.589 4.350 0.001 0.000 0.191 604 E C 1.602 178.187 176.600 -0.025 0.000 0.982 604 E CA 1.007 57.381 56.400 -0.043 0.000 0.809 604 E CB 0.075 29.748 29.700 -0.045 0.000 0.756 604 E HN 0.721 nan 8.360 nan 0.000 0.459 616 D N 1.477 121.890 120.400 0.023 0.000 2.375 616 D HA 0.444 5.084 4.640 0.001 0.000 0.259 616 D C -0.671 175.644 176.300 0.025 0.000 1.235 616 D CA -0.342 53.672 54.000 0.023 0.000 0.924 616 D CB 0.615 41.427 40.800 0.020 0.000 1.143 616 D HN 0.196 nan 8.370 nan 0.000 0.529 617 L N 0.815 122.056 121.223 0.029 0.000 2.230 617 L HA 0.881 5.221 4.340 0.001 0.000 0.255 617 L C -2.509 174.380 176.870 0.031 0.000 1.039 617 L CA -2.334 52.526 54.840 0.032 0.000 0.846 617 L CB -0.588 41.494 42.059 0.039 0.000 1.419 617 L HN -0.042 nan 8.230 nan 0.000 0.435 618 P HA 0.356 nan 4.420 nan 0.000 0.269 618 P C -1.051 176.265 177.300 0.028 0.000 1.209 618 P CA 0.215 63.331 63.100 0.027 0.000 0.776 618 P CB 0.361 32.077 31.700 0.026 0.000 0.876 619 I N 3.749 124.332 120.570 0.021 0.000 2.503 619 I HA 0.237 4.408 4.170 0.001 0.000 0.282 619 I C -0.025 176.088 176.117 -0.006 0.000 1.059 619 I CA -0.740 60.572 61.300 0.020 0.000 1.081 619 I CB 1.100 39.115 38.000 0.026 0.000 1.210 619 I HN 0.182 nan 8.210 nan 0.000 0.450 620 I N 4.390 124.948 120.570 -0.020 0.000 2.575 620 I HA 0.544 4.714 4.170 0.001 0.000 0.285 620 I C 0.658 176.718 176.117 -0.095 0.000 1.085 620 I CA -0.174 61.063 61.300 -0.104 0.000 1.403 620 I CB 1.080 38.999 38.000 -0.135 0.000 1.409 620 I HN 0.624 nan 8.210 nan 0.000 0.557 621 A N 6.220 128.919 122.820 -0.202 0.000 2.437 621 A HA 0.706 5.027 4.320 0.001 0.000 0.293 621 A C -1.292 176.186 177.584 -0.176 0.000 1.038 621 A CA -0.499 51.498 52.037 -0.068 0.000 0.708 621 A CB 0.820 19.820 19.000 0.001 0.000 1.251 621 A HN 0.418 nan 8.150 nan 0.000 0.409 622 F N 2.032 122.023 119.950 0.068 0.000 2.335 622 F HA 0.533 5.061 4.527 0.001 0.000 0.365 622 F C 0.999 176.851 175.800 0.087 0.000 1.122 622 F CA 0.006 58.052 58.000 0.076 0.000 1.151 622 F CB 1.829 40.884 39.000 0.092 0.000 1.282 622 F HN 0.667 nan 8.300 nan 0.000 0.513 623 A N 2.029 124.956 122.820 0.178 0.000 2.911 623 A HA 0.308 4.628 4.320 0.001 0.000 0.304 623 A C 0.526 178.173 177.584 0.106 0.000 1.144 623 A CA -0.483 51.633 52.037 0.133 0.000 0.988 623 A CB -0.892 18.154 19.000 0.076 0.000 1.141 623 A HN 0.590 nan 8.150 nan 0.000 0.552 624 T N -2.625 112.015 114.554 0.144 0.000 2.898 624 T HA 0.246 4.596 4.350 0.001 0.000 0.301 624 T C 0.902 175.646 174.700 0.073 0.000 1.049 624 T CA -0.325 61.838 62.100 0.105 0.000 1.095 624 T CB 1.192 70.140 68.868 0.134 0.000 0.976 624 T HN 0.385 nan 8.240 nan 0.000 0.539 625 R N 0.541 121.061 120.500 0.034 0.000 2.280 625 R HA -0.045 4.295 4.340 0.001 0.000 0.207 625 R C 1.836 178.121 176.300 -0.025 0.000 1.043 625 R CA 0.988 57.084 56.100 -0.007 0.000 1.006 625 R CB -0.105 30.187 30.300 -0.013 0.000 0.885 625 R HN 0.819 nan 8.270 nan 0.000 0.467 626 D N -0.907 119.512 120.400 0.032 0.000 2.144 626 D HA -0.084 4.557 4.640 0.001 0.000 0.200 626 D C 0.451 176.810 176.300 0.099 0.000 0.978 626 D CA 0.878 54.940 54.000 0.103 0.000 0.833 626 D CB 0.047 40.944 40.800 0.162 0.000 0.961 626 D HN -0.048 nan 8.370 nan 0.000 0.470 627 S N 0.093 115.862 115.700 0.115 0.000 2.592 627 S HA 0.240 4.710 4.470 0.001 0.000 0.243 627 S C -0.347 174.343 174.600 0.150 0.000 1.160 627 S CA -0.595 57.765 58.200 0.266 0.000 1.145 627 S CB 0.283 63.704 63.200 0.368 0.000 0.909 627 S HN 0.061 nan 8.310 nan 0.000 0.487 628 L N 2.591 123.692 121.223 -0.203 0.000 2.276 628 L HA 0.667 5.007 4.340 0.001 0.000 0.286 628 L C -1.413 175.236 176.870 -0.369 0.000 1.024 628 L CA -0.542 54.225 54.840 -0.120 0.000 0.826 628 L CB -0.239 41.782 42.059 -0.063 0.000 1.211 628 L HN 0.115 nan 8.230 nan 0.000 0.422 629 F N 5.068 125.040 119.950 0.037 0.000 2.577 629 F HA 0.555 5.082 4.527 0.001 0.000 0.318 629 F C -1.357 174.453 175.800 0.017 0.000 1.065 629 F CA -1.969 56.043 58.000 0.021 0.000 0.929 629 F CB 0.551 39.557 39.000 0.010 0.000 1.237 629 F HN 0.293 nan 8.300 nan 0.000 0.468 630 P HA -0.239 nan 4.420 nan 0.000 0.220 630 P C 0.936 178.295 177.300 0.098 0.000 1.155 630 P CA 2.294 65.460 63.100 0.110 0.000 0.880 630 P CB 0.129 31.881 31.700 0.086 0.000 0.790 631 K N -1.057 119.407 120.400 0.107 0.000 2.155 631 K HA -0.020 4.300 4.320 0.001 0.000 0.203 631 K C 1.902 178.541 176.600 0.065 0.000 1.052 631 K CA 0.921 57.238 56.287 0.051 0.000 0.948 631 K CB -0.621 31.873 32.500 -0.009 0.000 0.728 631 K HN 0.045 nan 8.250 nan 0.000 0.448 632 V N 1.123 121.113 119.914 0.126 0.000 2.626 632 V HA -0.201 3.919 4.120 0.001 0.000 0.252 632 V C 2.082 178.234 176.094 0.097 0.000 1.067 632 V CA 1.322 63.703 62.300 0.136 0.000 1.081 632 V CB -0.285 31.674 31.823 0.227 0.000 0.686 632 V HN 0.268 nan 8.190 nan 0.000 0.468 633 M N 0.696 120.346 119.600 0.085 0.000 2.115 633 M HA -0.085 4.395 4.480 0.001 0.000 0.261 633 M C 2.610 178.931 176.300 0.034 0.000 1.079 633 M CA 2.080 57.411 55.300 0.051 0.000 1.143 633 M CB -0.732 31.895 32.600 0.045 0.000 1.332 633 M HN 0.482 nan 8.290 nan 0.000 0.421 634 S N 0.486 116.206 115.700 0.034 0.000 2.368 634 S HA -0.258 4.213 4.470 0.001 0.000 0.226 634 S C 2.160 176.774 174.600 0.022 0.000 1.044 634 S CA 1.885 60.099 58.200 0.023 0.000 1.062 634 S CB -1.452 61.761 63.200 0.021 0.000 0.931 634 S HN 0.517 nan 8.310 nan 0.000 0.440 635 A N 2.227 125.065 122.820 0.031 0.000 1.894 635 A HA -0.172 4.148 4.320 0.001 0.000 0.220 635 A C 2.276 179.877 177.584 0.028 0.000 1.237 635 A CA 2.175 54.232 52.037 0.033 0.000 0.660 635 A CB -1.192 17.838 19.000 0.050 0.000 0.835 635 A HN 0.643 nan 8.150 nan 0.000 0.461 636 I N -1.201 119.384 120.570 0.025 0.000 2.090 636 I HA -0.270 3.900 4.170 0.001 0.000 0.236 636 I C 2.452 178.567 176.117 -0.002 0.000 1.064 636 I CA 1.836 63.140 61.300 0.006 0.000 1.324 636 I CB -0.618 37.376 38.000 -0.011 0.000 1.044 636 I HN 0.434 nan 8.210 nan 0.000 0.399 637 E N 0.574 120.773 120.200 -0.002 0.000 2.170 637 E HA -0.390 3.961 4.350 0.001 0.000 0.229 637 E C 2.118 178.718 176.600 0.000 0.000 1.074 637 E CA 2.555 58.953 56.400 -0.004 0.000 0.930 637 E CB -0.373 29.328 29.700 0.002 0.000 0.806 637 E HN 0.631 nan 8.360 nan 0.000 0.478 638 Q N 0.172 119.975 119.800 0.006 0.000 2.291 638 Q HA -0.107 4.233 4.340 0.001 0.000 0.205 638 Q C 2.058 178.064 176.000 0.010 0.000 0.970 638 Q CA 1.543 57.351 55.803 0.009 0.000 0.876 638 Q CB 0.084 28.829 28.738 0.011 0.000 0.935 638 Q HN 0.225 nan 8.270 nan 0.000 0.455 639 V N 1.937 121.858 119.914 0.010 0.000 2.379 639 V HA -0.176 3.944 4.120 0.001 0.000 0.243 639 V C 2.565 178.665 176.094 0.009 0.000 1.035 639 V CA 1.978 64.285 62.300 0.013 0.000 1.035 639 V CB -0.832 31.001 31.823 0.016 0.000 0.673 639 V HN 0.609 nan 8.190 nan 0.000 0.457 640 T N -0.599 113.955 114.554 -0.001 0.000 2.929 640 T HA -0.075 4.276 4.350 0.001 0.000 0.271 640 T C 1.768 176.471 174.700 0.005 0.000 1.085 640 T CA 1.382 63.480 62.100 -0.003 0.000 1.125 640 T CB -0.320 68.530 68.868 -0.030 0.000 0.874 640 T HN 0.456 nan 8.240 nan 0.000 0.494 641 A N 1.344 124.167 122.820 0.005 0.000 1.975 641 A HA 0.214 4.535 4.320 0.001 0.000 0.215 641 A C 2.307 179.898 177.584 0.011 0.000 1.170 641 A CA 0.244 52.286 52.037 0.007 0.000 0.656 641 A CB -0.386 18.618 19.000 0.006 0.000 0.821 641 A HN 0.268 nan 8.150 nan 0.000 0.449 642 R N 0.160 120.667 120.500 0.012 0.000 2.346 642 R HA -0.056 4.285 4.340 0.001 0.000 0.199 642 R C -0.585 175.724 176.300 0.016 0.000 1.015 642 R CA 0.609 56.717 56.100 0.014 0.000 1.058 642 R CB -0.732 29.577 30.300 0.015 0.000 0.921 642 R HN 0.479 nan 8.270 nan 0.000 0.475 643 D N -0.732 119.678 120.400 0.017 0.000 2.800 643 D HA -0.137 4.503 4.640 0.001 0.000 0.232 643 D C -0.314 176.000 176.300 0.023 0.000 1.137 643 D CA 1.398 55.410 54.000 0.020 0.000 0.718 643 D CB -0.901 39.909 40.800 0.018 0.000 1.084 643 D HN 0.487 nan 8.370 nan 0.000 0.432 644 G N 0.104 108.919 108.800 0.025 0.000 2.452 644 G HA2 0.612 4.572 3.960 0.001 0.000 0.324 644 G HA3 0.612 4.572 3.960 0.001 0.000 0.324 644 G C -0.262 174.659 174.900 0.035 0.000 1.214 644 G CA -0.947 44.170 45.100 0.027 0.000 0.947 644 G HN 0.020 nan 8.290 nan 0.000 0.478 645 R N 2.828 123.352 120.500 0.041 0.000 2.216 645 R HA 0.408 4.748 4.340 0.001 0.000 0.332 645 R C -2.275 174.056 176.300 0.051 0.000 1.056 645 R CA -1.431 54.704 56.100 0.059 0.000 0.901 645 R CB 0.760 31.093 30.300 0.055 0.000 1.039 645 R HN 0.336 nan 8.270 nan 0.000 0.456 646 P HA 0.304 nan 4.420 nan 0.000 0.279 646 P C -0.706 176.621 177.300 0.045 0.000 1.276 646 P CA -0.613 62.509 63.100 0.037 0.000 0.801 646 P CB 0.868 32.579 31.700 0.018 0.000 1.127 647 I N 0.027 120.600 120.570 0.006 0.000 2.411 647 I HA 0.173 4.343 4.170 0.001 0.000 0.284 647 I C -0.296 175.789 176.117 -0.054 0.000 1.012 647 I CA -0.595 60.699 61.300 -0.010 0.000 1.119 647 I CB 1.746 39.726 38.000 -0.033 0.000 1.261 647 I HN -0.044 nan 8.210 nan 0.000 0.448 648 V N 6.983 126.887 119.914 -0.018 0.000 2.288 648 V HA 0.327 4.448 4.120 0.001 0.000 0.266 648 V C 0.340 176.391 176.094 -0.071 0.000 1.048 648 V CA -0.605 61.669 62.300 -0.043 0.000 0.842 648 V CB 0.407 32.235 31.823 0.008 0.000 1.064 648 V HN 0.390 nan 8.190 nan 0.000 0.472 649 I N 5.141 125.604 120.570 -0.178 0.000 2.533 649 I HA 0.410 4.580 4.170 0.001 0.000 0.284 649 I C 0.431 176.518 176.117 -0.050 0.000 1.109 649 I CA 0.386 61.589 61.300 -0.162 0.000 1.412 649 I CB 0.033 37.824 38.000 -0.349 0.000 1.396 649 I HN 0.890 nan 8.210 nan 0.000 0.543 650 C N 3.308 122.608 119.300 -0.001 0.000 3.165 650 C HA 0.349 4.810 4.460 0.001 0.000 0.345 650 C C -0.680 174.326 174.990 0.027 0.000 1.367 650 C CA -1.315 57.723 59.018 0.033 0.000 1.205 650 C CB 0.583 28.342 27.740 0.032 0.000 1.447 650 C HN 0.815 nan 8.230 nan 0.000 0.451 651 N N 0.866 119.584 118.700 0.030 0.000 2.492 651 N HA 0.343 5.083 4.740 0.001 0.000 0.260 651 N C -0.594 174.925 175.510 0.015 0.000 1.215 651 N CA -0.055 53.007 53.050 0.020 0.000 0.923 651 N CB 0.401 38.899 38.487 0.018 0.000 1.092 651 N HN 0.714 nan 8.380 nan 0.000 0.448 652 E N 0.820 121.026 120.200 0.010 0.000 2.585 652 E HA 0.078 4.429 4.350 0.001 0.000 0.252 652 E C 0.774 177.379 176.600 0.008 0.000 0.981 652 E CA 0.534 56.938 56.400 0.007 0.000 0.943 652 E CB 0.068 29.770 29.700 0.003 0.000 0.923 652 E HN 0.830 nan 8.360 nan 0.000 0.486 653 G N 3.170 111.977 108.800 0.010 0.000 2.215 653 G HA2 -0.179 3.782 3.960 0.001 0.000 0.198 653 G HA3 -0.179 3.782 3.960 0.001 0.000 0.198 653 G C -0.766 174.142 174.900 0.013 0.000 1.047 653 G CA -0.521 44.585 45.100 0.010 0.000 0.747 653 G HN 0.540 nan 8.290 nan 0.000 0.495 654 D N 0.411 120.823 120.400 0.018 0.000 2.481 654 D HA 0.607 5.248 4.640 0.001 0.000 0.246 654 D C 0.430 176.747 176.300 0.027 0.000 1.109 654 D CA 0.340 54.352 54.000 0.019 0.000 0.845 654 D CB 1.397 42.208 40.800 0.019 0.000 1.160 654 D HN 0.577 nan 8.370 nan 0.000 0.534 655 A N 4.340 127.173 122.820 0.022 0.000 2.805 655 A HA 0.147 4.468 4.320 0.001 0.000 0.301 655 A C 1.212 178.800 177.584 0.008 0.000 1.557 655 A CA -0.165 51.887 52.037 0.024 0.000 1.254 655 A CB -0.433 18.579 19.000 0.020 0.000 1.114 655 A HN 0.515 nan 8.150 nan 0.000 0.553 656 I N 1.379 121.950 120.570 0.000 0.000 2.585 656 I HA 0.119 4.290 4.170 0.001 0.000 0.254 656 I C 0.738 176.809 176.117 -0.076 0.000 1.129 656 I CA 1.023 62.308 61.300 -0.025 0.000 1.455 656 I CB -0.530 37.461 38.000 -0.016 0.000 1.111 656 I HN 0.443 nan 8.210 nan 0.000 0.433 657 I N 0.296 120.779 120.570 -0.144 0.000 2.354 657 I HA 0.116 4.287 4.170 0.001 0.000 0.292 657 I C 0.743 176.806 176.117 -0.088 0.000 0.989 657 I CA -0.342 60.819 61.300 -0.232 0.000 1.188 657 I CB 1.725 39.297 38.000 -0.713 0.000 1.342 657 I HN -0.132 nan 8.210 nan 0.000 0.457 658 S N 4.620 120.293 115.700 -0.046 0.000 2.752 658 S HA -0.096 4.374 4.470 0.001 0.000 0.329 658 S C 1.437 176.064 174.600 0.045 0.000 1.204 658 S CA 0.145 58.347 58.200 0.003 0.000 1.252 658 S CB -0.571 62.630 63.200 0.001 0.000 1.053 658 S HN 0.798 nan 8.310 nan 0.000 0.533 659 N N 3.889 122.643 118.700 0.090 0.000 2.430 659 N HA -0.204 4.537 4.740 0.001 0.000 0.186 659 N C 1.140 176.752 175.510 0.169 0.000 1.032 659 N CA 1.325 54.492 53.050 0.194 0.000 0.893 659 N CB -0.242 38.325 38.487 0.133 0.000 0.957 659 N HN 0.767 nan 8.380 nan 0.000 0.442 660 D N 0.196 120.653 120.400 0.095 0.000 2.228 660 D HA -0.210 4.430 4.640 0.001 0.000 0.203 660 D C 0.003 176.355 176.300 0.085 0.000 0.988 660 D CA 1.075 55.115 54.000 0.067 0.000 0.864 660 D CB -0.159 40.666 40.800 0.042 0.000 0.928 660 D HN 0.419 nan 8.370 nan 0.000 0.469 661 K N 0.570 121.049 120.400 0.132 0.000 2.185 661 K HA 0.366 4.686 4.320 0.001 0.000 0.271 661 K C -0.488 176.288 176.600 0.293 0.000 1.013 661 K CA -0.628 55.751 56.287 0.153 0.000 0.943 661 K CB 2.562 35.117 32.500 0.090 0.000 0.998 661 K HN -0.148 nan 8.250 nan 0.000 0.468 662 V N 5.518 125.542 119.914 0.183 0.000 2.498 662 V HA 0.269 4.389 4.120 0.001 0.000 0.279 662 V C -0.783 175.432 176.094 0.201 0.000 1.048 662 V CA 0.257 62.624 62.300 0.113 0.000 0.967 662 V CB 0.355 32.197 31.823 0.031 0.000 0.988 662 V HN 0.899 nan 8.190 nan 0.000 0.473 663 H N 2.176 121.243 119.070 -0.005 0.000 3.120 663 H HA 0.229 4.785 4.556 0.001 0.000 0.314 663 H C -0.838 174.483 175.328 -0.012 0.000 1.151 663 H CA -0.587 55.456 56.048 -0.008 0.000 1.404 663 H CB 0.318 30.075 29.762 -0.007 0.000 2.031 663 H HN 0.503 nan 8.280 nan 0.000 0.513 664 T N 1.740 116.293 114.554 -0.003 0.000 2.726 664 T HA 0.414 4.764 4.350 0.001 0.000 0.294 664 T C 0.679 175.393 174.700 0.023 0.000 1.013 664 T CA 0.160 62.235 62.100 -0.043 0.000 0.996 664 T CB 1.083 69.939 68.868 -0.019 0.000 1.016 664 T HN 0.772 nan 8.240 nan 0.000 0.529 665 T N 0.106 114.660 114.554 -0.001 0.000 3.170 665 T HA 0.497 4.848 4.350 0.001 0.000 0.315 665 T C -0.807 173.891 174.700 -0.002 0.000 0.967 665 T CA -0.851 61.267 62.100 0.030 0.000 1.024 665 T CB -0.056 68.850 68.868 0.064 0.000 1.018 665 T HN 0.456 nan 8.240 nan 0.000 0.449 666 L N 3.491 124.704 121.223 -0.016 0.000 2.371 666 L HA 0.571 4.912 4.340 0.001 0.000 0.272 666 L C 0.486 177.349 176.870 -0.013 0.000 1.124 666 L CA -0.603 54.224 54.840 -0.021 0.000 0.816 666 L CB 0.864 42.900 42.059 -0.039 0.000 1.129 666 L HN 0.604 nan 8.230 nan 0.000 0.448 667 E N 3.178 123.374 120.200 -0.006 0.000 2.129 667 E HA 0.414 4.765 4.350 0.001 0.000 0.268 667 E C -1.072 175.529 176.600 0.001 0.000 0.900 667 E CA -0.374 56.026 56.400 0.000 0.000 0.755 667 E CB 2.250 31.950 29.700 0.001 0.000 1.117 667 E HN 0.325 nan 8.360 nan 0.000 0.410 668 V N 0.764 120.682 119.914 0.007 0.000 2.604 668 V HA 0.585 4.706 4.120 0.001 0.000 0.305 668 V C -2.599 173.499 176.094 0.007 0.000 1.043 668 V CA -2.995 59.310 62.300 0.009 0.000 0.888 668 V CB 1.675 33.511 31.823 0.023 0.000 0.995 668 V HN 0.327 nan 8.190 nan 0.000 0.429 669 P HA 0.062 nan 4.420 nan 0.000 0.266 669 P C -0.438 176.860 177.300 -0.004 0.000 1.186 669 P CA 0.315 63.412 63.100 -0.006 0.000 0.767 669 P CB 0.426 32.117 31.700 -0.014 0.000 0.820 670 E N 1.396 121.592 120.200 -0.006 0.000 2.146 670 E HA 0.280 4.631 4.350 0.001 0.000 0.282 670 E C -0.517 176.072 176.600 -0.018 0.000 0.989 670 E CA -0.222 56.173 56.400 -0.007 0.000 0.799 670 E CB 0.675 30.372 29.700 -0.004 0.000 1.088 670 E HN 0.279 nan 8.360 nan 0.000 0.397 671 T N 2.061 116.599 114.554 -0.026 0.000 2.807 671 T HA 0.311 4.661 4.350 0.001 0.000 0.277 671 T C -0.524 174.146 174.700 -0.050 0.000 1.006 671 T CA -0.577 61.500 62.100 -0.039 0.000 1.006 671 T CB 1.092 69.931 68.868 -0.049 0.000 1.274 671 T HN 0.245 nan 8.240 nan 0.000 0.569 672 V N 3.383 123.262 119.914 -0.058 0.000 2.644 672 V HA -0.013 4.108 4.120 0.001 0.000 0.305 672 V C 1.393 177.404 176.094 -0.138 0.000 1.053 672 V CA 0.709 62.963 62.300 -0.076 0.000 1.186 672 V CB 0.344 32.127 31.823 -0.065 0.000 0.895 672 V HN 1.039 nan 8.190 nan 0.000 0.490 673 D N 3.441 123.737 120.400 -0.174 0.000 2.116 673 D HA -0.229 4.412 4.640 0.001 0.000 0.193 673 D C 1.752 177.626 176.300 -0.709 0.000 0.998 673 D CA 2.040 55.855 54.000 -0.308 0.000 0.836 673 D CB -0.632 40.066 40.800 -0.170 0.000 0.951 673 D HN 0.739 nan 8.370 nan 0.000 0.449 674 C N -0.442 118.353 119.300 -0.842 0.000 2.449 674 C HA 0.242 4.702 4.460 0.001 0.000 0.283 674 C C 2.491 177.377 174.990 -0.174 0.000 1.453 674 C CA -0.370 58.168 59.018 -0.801 0.000 1.779 674 C CB -1.625 25.908 27.740 -0.344 0.000 1.779 674 C HN 0.320 nan 8.230 nan 0.000 0.546 675 L N -0.070 121.064 121.223 -0.148 0.000 2.298 675 L HA 0.004 4.344 4.340 0.001 0.000 0.209 675 L C 2.942 179.739 176.870 -0.122 0.000 1.084 675 L CA 0.834 55.619 54.840 -0.091 0.000 0.816 675 L CB -0.932 41.067 42.059 -0.099 0.000 0.967 675 L HN 0.217 nan 8.230 nan 0.000 0.460 676 Q N 1.320 121.060 119.800 -0.100 0.000 2.207 676 Q HA -0.245 4.095 4.340 0.001 0.000 0.215 676 Q C 2.090 178.091 176.000 0.002 0.000 1.006 676 Q CA 2.436 58.214 55.803 -0.042 0.000 0.903 676 Q CB -0.770 27.960 28.738 -0.013 0.000 0.947 676 Q HN 0.472 nan 8.270 nan 0.000 0.414 677 G N -0.058 108.778 108.800 0.060 0.000 2.503 677 G HA2 -0.272 3.688 3.960 0.001 0.000 0.221 677 G HA3 -0.272 3.688 3.960 0.001 0.000 0.221 677 G C 1.271 176.214 174.900 0.071 0.000 1.131 677 G CA 1.142 46.332 45.100 0.151 0.000 0.756 677 G HN 0.432 nan 8.290 nan 0.000 0.572 678 L N -0.349 120.738 121.223 -0.228 0.000 2.187 678 L HA -0.058 4.283 4.340 0.001 0.000 0.213 678 L C 2.758 179.578 176.870 -0.083 0.000 1.100 678 L CA 0.659 55.325 54.840 -0.289 0.000 0.765 678 L CB -0.299 41.456 42.059 -0.507 0.000 0.904 678 L HN 0.228 nan 8.230 nan 0.000 0.437 679 L N -1.420 119.775 121.223 -0.047 0.000 2.185 679 L HA 0.002 4.343 4.340 0.001 0.000 0.198 679 L C 2.130 179.031 176.870 0.053 0.000 1.079 679 L CA 0.416 55.251 54.840 -0.008 0.000 0.780 679 L CB -0.640 41.411 42.059 -0.012 0.000 0.955 679 L HN 0.147 nan 8.230 nan 0.000 0.462 680 N N 0.265 119.032 118.700 0.111 0.000 2.247 680 N HA -0.200 4.541 4.740 0.001 0.000 0.189 680 N C 1.614 177.273 175.510 0.249 0.000 1.009 680 N CA 1.075 54.265 53.050 0.234 0.000 0.872 680 N CB -0.506 38.209 38.487 0.379 0.000 0.980 680 N HN 0.132 nan 8.380 nan 0.000 0.436 681 V N 0.508 120.514 119.914 0.153 0.000 2.591 681 V HA -0.027 4.094 4.120 0.001 0.000 0.249 681 V C 1.771 177.892 176.094 0.046 0.000 1.053 681 V CA 0.692 63.052 62.300 0.100 0.000 1.068 681 V CB -0.142 31.720 31.823 0.064 0.000 0.689 681 V HN 0.172 nan 8.190 nan 0.000 0.462 682 I N 0.821 121.409 120.570 0.029 0.000 2.163 682 I HA -0.153 4.018 4.170 0.001 0.000 0.243 682 I C -0.166 175.951 176.117 0.001 0.000 1.085 682 I CA 1.680 62.971 61.300 -0.015 0.000 1.347 682 I CB -1.794 36.170 38.000 -0.059 0.000 1.044 682 I HN 0.337 nan 8.210 nan 0.000 0.408 683 P HA -0.175 nan 4.420 nan 0.000 0.217 683 P C 1.767 179.094 177.300 0.045 0.000 1.148 683 P CA 1.238 64.354 63.100 0.027 0.000 0.828 683 P CB 0.036 31.740 31.700 0.007 0.000 0.783 684 L N -0.979 120.272 121.223 0.047 0.000 2.313 684 L HA -0.032 4.309 4.340 0.001 0.000 0.214 684 L C 2.190 179.082 176.870 0.036 0.000 1.119 684 L CA 1.689 56.558 54.840 0.049 0.000 0.809 684 L CB -1.394 40.713 42.059 0.081 0.000 0.933 684 L HN 0.090 nan 8.230 nan 0.000 0.449 685 Q N -0.668 119.145 119.800 0.020 0.000 1.994 685 Q HA -0.137 4.203 4.340 0.001 0.000 0.198 685 Q C 2.302 178.352 176.000 0.084 0.000 0.976 685 Q CA 1.067 56.880 55.803 0.018 0.000 0.828 685 Q CB -0.113 28.613 28.738 -0.021 0.000 0.894 685 Q HN 0.372 nan 8.270 nan 0.000 0.432 686 L N 0.679 121.965 121.223 0.105 0.000 2.021 686 L HA -0.279 4.061 4.340 0.001 0.000 0.215 686 L C 2.430 179.513 176.870 0.354 0.000 1.074 686 L CA 1.240 56.228 54.840 0.247 0.000 0.760 686 L CB -0.745 41.455 42.059 0.235 0.000 0.889 686 L HN 0.326 nan 8.230 nan 0.000 0.433 687 I N -0.005 120.697 120.570 0.218 0.000 2.058 687 I HA -0.345 3.825 4.170 0.001 0.000 0.235 687 I C 2.846 179.070 176.117 0.179 0.000 1.053 687 I CA 2.013 63.429 61.300 0.193 0.000 1.313 687 I CB -0.590 37.471 38.000 0.101 0.000 1.039 687 I HN 0.399 nan 8.210 nan 0.000 0.396 688 S N 0.056 115.822 115.700 0.109 0.000 2.462 688 S HA -0.276 4.195 4.470 0.001 0.000 0.243 688 S C 1.974 176.609 174.600 0.059 0.000 1.003 688 S CA 1.237 59.474 58.200 0.062 0.000 0.970 688 S CB -0.758 62.455 63.200 0.020 0.000 0.762 688 S HN 0.569 nan 8.310 nan 0.000 0.510 689 Y N 0.409 120.682 120.300 -0.044 0.000 2.177 689 Y HA 0.119 4.670 4.550 0.001 0.000 0.291 689 Y C 1.860 177.645 175.900 -0.191 0.000 1.117 689 Y CA 1.075 59.067 58.100 -0.180 0.000 1.114 689 Y CB -0.751 37.528 38.460 -0.302 0.000 1.017 689 Y HN 0.265 nan 8.280 nan 0.000 0.505 690 W N 0.841 122.156 121.300 0.025 0.000 2.358 690 W HA -0.188 4.472 4.660 0.001 0.000 0.303 690 W C 2.293 178.738 176.519 -0.123 0.000 1.208 690 W CA 1.593 58.885 57.345 -0.089 0.000 1.274 690 W CB -0.634 28.880 29.460 0.090 0.000 1.138 690 W HN 0.089 nan 8.180 nan 0.000 0.515 691 L N 0.116 121.428 121.223 0.149 0.000 2.021 691 L HA -0.322 4.019 4.340 0.001 0.000 0.215 691 L C 2.629 179.491 176.870 -0.013 0.000 1.074 691 L CA 1.609 56.490 54.840 0.068 0.000 0.760 691 L CB -1.502 40.595 42.059 0.063 0.000 0.889 691 L HN 0.053 nan 8.230 nan 0.000 0.433 692 A N -0.412 122.347 122.820 -0.102 0.000 1.933 692 A HA -0.112 4.208 4.320 0.001 0.000 0.218 692 A C 2.312 179.759 177.584 -0.229 0.000 1.175 692 A CA 1.704 53.651 52.037 -0.149 0.000 0.628 692 A CB -0.723 18.156 19.000 -0.202 0.000 0.814 692 A HN 0.205 nan 8.150 nan 0.000 0.444 693 V N 1.057 120.734 119.914 -0.395 0.000 2.216 693 V HA -0.307 3.813 4.120 0.001 0.000 0.243 693 V C 2.277 178.325 176.094 -0.076 0.000 1.044 693 V CA 2.223 64.320 62.300 -0.339 0.000 0.995 693 V CB -1.299 30.247 31.823 -0.462 0.000 0.633 693 V HN 0.558 nan 8.190 nan 0.000 0.446 694 N N 0.674 119.390 118.700 0.026 0.000 2.089 694 N HA -0.231 4.509 4.740 0.001 0.000 0.198 694 N C 1.687 177.213 175.510 0.026 0.000 1.017 694 N CA 1.561 54.646 53.050 0.058 0.000 0.880 694 N CB -0.544 37.992 38.487 0.083 0.000 1.042 694 N HN 0.436 nan 8.380 nan 0.000 0.446 695 R N 0.317 120.823 120.500 0.010 0.000 2.366 695 R HA 0.023 4.363 4.340 0.001 0.000 0.201 695 R C 1.172 177.474 176.300 0.004 0.000 1.057 695 R CA 0.559 56.667 56.100 0.013 0.000 1.086 695 R CB -0.506 29.810 30.300 0.027 0.000 0.914 695 R HN 0.460 nan 8.270 nan 0.000 0.476 696 G N 1.571 110.369 108.800 -0.004 0.000 2.435 696 G HA2 -0.338 3.623 3.960 0.001 0.000 0.245 696 G HA3 -0.338 3.623 3.960 0.001 0.000 0.245 696 G C 0.455 175.345 174.900 -0.016 0.000 1.073 696 G CA 0.380 45.479 45.100 -0.001 0.000 0.638 696 G HN 0.387 nan 8.290 nan 0.000 0.521 697 I N 1.920 122.478 120.570 -0.022 0.000 2.741 697 I HA 0.280 4.450 4.170 0.001 0.000 0.288 697 I C 0.571 176.650 176.117 -0.063 0.000 1.192 697 I CA 0.073 61.372 61.300 -0.001 0.000 1.426 697 I CB 0.418 38.471 38.000 0.088 0.000 1.367 697 I HN 0.195 nan 8.210 nan 0.000 0.563 698 D N 6.404 126.807 120.400 0.004 0.000 2.346 698 D HA 0.042 4.682 4.640 0.001 0.000 0.267 698 D C 1.096 177.388 176.300 -0.013 0.000 1.320 698 D CA -0.279 53.742 54.000 0.035 0.000 0.951 698 D CB 0.918 41.778 40.800 0.101 0.000 1.079 698 D HN 0.469 nan 8.370 nan 0.000 0.509 699 V N 0.673 120.482 119.914 -0.175 0.000 3.590 699 V HA 0.117 4.237 4.120 0.001 0.000 0.272 699 V C -0.034 176.088 176.094 0.048 0.000 1.233 699 V CA 0.449 62.684 62.300 -0.109 0.000 1.182 699 V CB -0.771 30.933 31.823 -0.198 0.000 0.901 699 V HN 0.378 nan 8.190 nan 0.000 0.485 700 D N 0.000 120.467 120.400 0.112 0.000 6.856 700 D HA 0.000 4.641 4.640 0.001 0.000 0.175 700 D CA 0.000 54.080 54.000 0.134 0.000 0.868 700 D CB 0.000 40.907 40.800 0.178 0.000 0.688 700 D HN 0.000 nan 8.370 nan 0.000 0.683