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 1owr_1_Q DATA FIRST_RESID 395 DATA SEQUENCE VPLEWPLSSQ SGSYELRIEV QPKPHHRAHY ETEGSRGAVK APTGGHPVVQ DATA SEQUENCE LHGYMENKPL GLQIFIGTAD ERILKPHAFY QVHRITGKTV TTTSYEKIVG DATA SEQUENCE NTKVLEIPLE PKNNMRATID CAGILKLRNA DIELRKGETD IGRKNTRVRL DATA SEQUENCE VFRVHIPESS GRIVSLQTAS NPIECSQRSA HELPMVERQD TDSCLVYGGQ DATA SEQUENCE QMILTGQNFT SESKVVFTEK TTDGQQIWEM EATVDKDKSQ PNMLFVEIPE DATA SEQUENCE YRNKHIRTPV KVNFYVINGK RKRSQPQHFT YHPV 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 395 V HA 0.000 nan 4.120 nan 0.000 0.244 395 V C 0.000 175.854 176.094 -0.399 0.000 1.182 395 V CA 0.000 62.044 62.300 -0.427 0.000 1.235 395 V CB 0.000 31.708 31.823 -0.191 0.000 1.184 396 P HA 0.536 nan 4.420 nan 0.000 0.274 396 P C 0.589 177.766 177.300 -0.205 0.000 1.246 396 P CA -0.468 62.374 63.100 -0.430 0.000 0.795 396 P CB 0.873 32.216 31.700 -0.596 0.000 1.006 397 L N 0.333 121.445 121.223 -0.185 0.000 2.341 397 L HA -0.046 4.294 4.340 0.000 0.000 0.214 397 L C 1.555 178.420 176.870 -0.009 0.000 1.115 397 L CA 1.198 55.918 54.840 -0.200 0.000 0.820 397 L CB -0.328 41.443 42.059 -0.479 0.000 0.944 397 L HN 0.347 nan 8.230 nan 0.000 0.452 398 E N -1.521 118.702 120.200 0.038 0.000 2.481 398 E HA -0.082 4.268 4.350 0.000 0.000 0.195 398 E C -0.201 176.573 176.600 0.290 0.000 1.047 398 E CA -0.037 56.451 56.400 0.146 0.000 0.867 398 E CB -0.054 29.718 29.700 0.119 0.000 0.858 398 E HN 0.172 nan 8.360 nan 0.000 0.513 399 W N 2.863 124.181 121.300 0.030 0.000 2.193 399 W HA 0.103 4.763 4.660 -0.000 0.000 0.338 399 W C -1.713 174.841 176.519 0.059 0.000 1.310 399 W CA -2.095 55.275 57.345 0.041 0.000 1.243 399 W CB 0.226 29.710 29.460 0.040 0.000 1.165 399 W HN -0.069 nan 8.180 nan 0.000 0.566 400 P HA 0.074 nan 4.420 nan 0.000 0.225 400 P C -0.031 177.311 177.300 0.070 0.000 1.813 400 P CA 0.274 63.417 63.100 0.072 0.000 1.013 400 P CB -0.241 31.452 31.700 -0.012 0.000 1.961 401 L N 0.214 121.522 121.223 0.142 0.000 2.475 401 L HA 0.361 4.701 4.340 0.000 0.000 0.212 401 L C 1.159 178.085 176.870 0.094 0.000 1.204 401 L CA -0.048 54.873 54.840 0.135 0.000 0.843 401 L CB -0.202 41.967 42.059 0.183 0.000 1.360 401 L HN 0.235 nan 8.230 nan 0.000 0.527 402 S N -2.022 113.734 115.700 0.093 0.000 2.595 402 S HA 0.303 4.773 4.470 0.000 0.000 0.281 402 S C 0.579 175.229 174.600 0.084 0.000 1.117 402 S CA -0.123 58.123 58.200 0.076 0.000 0.873 402 S CB 1.738 64.974 63.200 0.061 0.000 1.108 402 S HN 0.652 nan 8.310 nan 0.000 0.477 403 S N 2.053 117.797 115.700 0.073 0.000 2.355 403 S HA -0.040 4.430 4.470 0.000 0.000 0.222 403 S C 0.758 175.412 174.600 0.090 0.000 1.031 403 S CA 0.673 58.919 58.200 0.076 0.000 0.993 403 S CB -0.735 62.502 63.200 0.062 0.000 0.859 403 S HN 0.864 nan 8.310 nan 0.000 0.453 404 Q N -0.211 119.640 119.800 0.085 0.000 2.378 404 Q HA 0.754 5.094 4.340 0.000 0.000 0.276 404 Q C -1.049 175.013 176.000 0.105 0.000 1.083 404 Q CA -0.998 54.867 55.803 0.103 0.000 0.856 404 Q CB 1.705 30.488 28.738 0.075 0.000 1.383 404 Q HN 0.124 nan 8.270 nan 0.000 0.458 405 S N -0.558 115.213 115.700 0.118 0.000 2.769 405 S HA 0.482 4.952 4.470 0.000 0.000 0.150 405 S C 0.052 174.656 174.600 0.006 0.000 1.034 405 S CA 0.463 58.713 58.200 0.083 0.000 1.096 405 S CB -0.249 63.034 63.200 0.138 0.000 1.567 405 S HN 1.350 nan 8.310 nan 0.000 0.435 406 G N 3.142 111.932 108.800 -0.017 0.000 2.728 406 G HA2 -0.322 3.638 3.960 0.000 0.000 0.269 406 G HA3 -0.322 3.638 3.960 0.000 0.000 0.269 406 G C 1.106 175.965 174.900 -0.069 0.000 1.334 406 G CA 0.746 45.800 45.100 -0.076 0.000 0.974 406 G HN 1.754 nan 8.290 nan 0.000 0.550 407 S N -0.113 115.485 115.700 -0.170 0.000 2.501 407 S HA 0.301 4.771 4.470 0.000 0.000 0.220 407 S C 0.960 175.641 174.600 0.134 0.000 0.997 407 S CA 0.546 58.707 58.200 -0.065 0.000 0.919 407 S CB -0.083 63.042 63.200 -0.125 0.000 0.778 407 S HN 0.617 nan 8.310 nan 0.000 0.523 408 Y N 1.848 122.197 120.300 0.081 0.000 2.304 408 Y HA 0.575 5.125 4.550 -0.000 0.000 0.328 408 Y C 0.609 176.561 175.900 0.086 0.000 1.123 408 Y CA -0.791 57.367 58.100 0.097 0.000 1.218 408 Y CB 0.648 39.165 38.460 0.095 0.000 1.207 408 Y HN 0.216 nan 8.280 nan 0.000 0.495 409 E N 3.437 123.798 120.200 0.269 0.000 2.307 409 E HA 0.191 4.541 4.350 0.000 0.000 0.280 409 E C -2.197 174.506 176.600 0.172 0.000 0.900 409 E CA -0.926 55.581 56.400 0.179 0.000 0.790 409 E CB 1.802 31.579 29.700 0.128 0.000 1.261 409 E HN 0.524 nan 8.360 nan 0.000 0.405 410 L N 4.587 125.881 121.223 0.118 0.000 2.255 410 L HA 0.469 4.809 4.340 0.000 0.000 0.289 410 L C -0.546 176.377 176.870 0.089 0.000 1.046 410 L CA -0.074 54.821 54.840 0.091 0.000 0.816 410 L CB 0.645 42.739 42.059 0.058 0.000 1.197 410 L HN 0.485 nan 8.230 nan 0.000 0.427 411 R N 4.338 124.906 120.500 0.114 0.000 2.589 411 R HA 0.576 4.916 4.340 0.000 0.000 0.293 411 R C -0.957 175.351 176.300 0.013 0.000 0.963 411 R CA -0.433 55.712 56.100 0.075 0.000 0.905 411 R CB 1.089 31.445 30.300 0.094 0.000 1.144 411 R HN 0.687 nan 8.270 nan 0.000 0.459 412 I N 4.412 124.980 120.570 -0.004 0.000 2.268 412 I HA 0.086 4.256 4.170 0.000 0.000 0.290 412 I C 0.739 176.837 176.117 -0.031 0.000 1.125 412 I CA -0.068 61.201 61.300 -0.053 0.000 1.236 412 I CB 1.183 39.188 38.000 0.007 0.000 1.469 412 I HN 0.819 nan 8.210 nan 0.000 0.512 413 E N 4.580 124.757 120.200 -0.038 0.000 2.085 413 E HA -0.127 4.223 4.350 0.000 0.000 0.194 413 E C 0.070 176.658 176.600 -0.019 0.000 0.994 413 E CA 1.358 57.752 56.400 -0.010 0.000 0.801 413 E CB 0.303 29.998 29.700 -0.008 0.000 0.743 413 E HN 0.345 nan 8.360 nan 0.000 0.453 414 V N 2.244 122.134 119.914 -0.040 0.000 2.462 414 V HA 0.229 4.349 4.120 0.000 0.000 0.288 414 V C -0.583 175.500 176.094 -0.019 0.000 1.020 414 V CA -0.969 61.315 62.300 -0.026 0.000 0.857 414 V CB 1.531 33.338 31.823 -0.027 0.000 1.013 414 V HN 0.042 nan 8.190 nan 0.000 0.431 415 Q N 5.728 125.525 119.800 -0.004 0.000 2.392 415 Q HA 0.289 4.629 4.340 0.000 0.000 0.262 415 Q C -2.185 173.818 176.000 0.004 0.000 1.003 415 Q CA -1.157 54.651 55.803 0.008 0.000 0.888 415 Q CB 1.362 30.103 28.738 0.005 0.000 1.260 415 Q HN 0.449 nan 8.270 nan 0.000 0.435 416 P HA 0.144 nan 4.420 nan 0.000 0.276 416 P C -0.645 176.643 177.300 -0.021 0.000 1.261 416 P CA -0.379 62.720 63.100 -0.002 0.000 0.800 416 P CB 1.021 32.717 31.700 -0.008 0.000 1.066 417 K N 0.996 121.375 120.400 -0.035 0.000 2.336 417 K HA 0.044 4.364 4.320 0.000 0.000 0.262 417 K C -1.549 175.033 176.600 -0.029 0.000 0.992 417 K CA -0.917 55.340 56.287 -0.051 0.000 0.927 417 K CB -0.608 31.817 32.500 -0.124 0.000 0.956 417 K HN 0.298 nan 8.250 nan 0.000 0.495 418 P HA -0.152 nan 4.420 nan 0.000 0.215 418 P C -0.361 176.992 177.300 0.087 0.000 1.157 418 P CA 1.457 64.588 63.100 0.052 0.000 0.868 418 P CB 0.072 31.825 31.700 0.089 0.000 0.788 419 H N -1.380 117.677 119.070 -0.021 0.000 2.573 419 H HA 0.510 5.066 4.556 -0.000 0.000 0.351 419 H C -0.839 174.525 175.328 0.060 0.000 1.163 419 H CA -0.540 55.502 56.048 -0.009 0.000 1.205 419 H CB 1.301 31.041 29.762 -0.037 0.000 1.605 419 H HN 0.076 nan 8.280 nan 0.000 0.525 420 H N 2.423 121.466 119.070 -0.045 0.000 3.267 420 H HA 0.144 4.700 4.556 -0.000 0.000 0.319 420 H C -1.067 174.247 175.328 -0.023 0.000 1.191 420 H CA -0.545 55.443 56.048 -0.101 0.000 1.562 420 H CB 1.127 30.822 29.762 -0.111 0.000 2.076 420 H HN 0.921 nan 8.280 nan 0.000 0.429 421 R N 3.516 123.911 120.500 -0.175 0.000 2.458 421 R HA 0.433 4.773 4.340 0.000 0.000 0.303 421 R C -0.456 175.799 176.300 -0.075 0.000 1.013 421 R CA 0.253 56.311 56.100 -0.070 0.000 1.026 421 R CB 0.202 30.467 30.300 -0.058 0.000 0.948 421 R HN 0.546 nan 8.270 nan 0.000 0.417 422 A N 4.956 127.831 122.820 0.092 0.000 2.322 422 A HA 0.235 4.555 4.320 0.000 0.000 0.269 422 A C -0.416 177.202 177.584 0.056 0.000 1.094 422 A CA -0.589 51.511 52.037 0.104 0.000 0.807 422 A CB 0.366 19.465 19.000 0.165 0.000 1.047 422 A HN 0.967 nan 8.150 nan 0.000 0.487 423 H N -0.018 119.073 119.070 0.035 0.000 2.499 423 H HA 0.596 5.152 4.556 0.000 0.000 0.340 423 H C -1.497 173.865 175.328 0.057 0.000 1.148 423 H CA -0.454 55.637 56.048 0.071 0.000 1.215 423 H CB 0.510 30.270 29.762 -0.003 0.000 1.529 423 H HN 0.531 nan 8.280 nan 0.000 0.510 424 Y N 0.790 121.126 120.300 0.059 0.000 2.408 424 Y HA 0.067 4.617 4.550 -0.000 0.000 0.324 424 Y C 1.977 177.941 175.900 0.108 0.000 1.302 424 Y CA -0.566 57.542 58.100 0.014 0.000 1.384 424 Y CB 0.698 39.167 38.460 0.016 0.000 1.367 424 Y HN 0.732 nan 8.280 nan 0.000 0.525 425 E N -0.176 120.169 120.200 0.243 0.000 2.051 425 E HA -0.157 4.193 4.350 0.000 0.000 0.192 425 E C 1.313 178.005 176.600 0.153 0.000 0.991 425 E CA 1.783 58.290 56.400 0.178 0.000 0.799 425 E CB -0.157 29.618 29.700 0.125 0.000 0.748 425 E HN 0.711 nan 8.360 nan 0.000 0.449 426 T N -1.037 113.600 114.554 0.139 0.000 3.658 426 T HA 0.075 4.425 4.350 0.000 0.000 0.250 426 T C 0.120 174.864 174.700 0.074 0.000 1.060 426 T CA 0.137 62.285 62.100 0.080 0.000 0.962 426 T CB -0.190 68.703 68.868 0.041 0.000 1.075 426 T HN 0.027 nan 8.240 nan 0.000 0.610 427 E N -1.258 119.006 120.200 0.107 0.000 2.447 427 E HA 0.573 4.923 4.350 0.000 0.000 0.279 427 E C -0.438 176.187 176.600 0.041 0.000 1.053 427 E CA -1.153 55.297 56.400 0.084 0.000 0.840 427 E CB 1.659 31.446 29.700 0.146 0.000 1.409 427 E HN 0.360 nan 8.360 nan 0.000 0.461 428 G N 0.274 109.062 108.800 -0.019 0.000 2.451 428 G HA2 0.325 4.285 3.960 0.000 0.000 0.303 428 G HA3 0.325 4.285 3.960 0.000 0.000 0.303 428 G C -0.230 174.487 174.900 -0.306 0.000 1.166 428 G CA -0.168 44.866 45.100 -0.109 0.000 0.884 428 G HN 0.301 nan 8.290 nan 0.000 0.514 429 S N -0.580 114.825 115.700 -0.492 0.000 2.561 429 S HA -0.004 4.466 4.470 0.000 0.000 0.294 429 S C 1.039 175.359 174.600 -0.468 0.000 1.294 429 S CA 0.162 57.822 58.200 -0.901 0.000 1.055 429 S CB 0.307 63.205 63.200 -0.503 0.000 0.819 429 S HN 0.542 nan 8.310 nan 0.000 0.503 430 R N 2.564 122.862 120.500 -0.337 0.000 2.694 430 R HA 0.338 4.678 4.340 0.000 0.000 0.334 430 R C 1.025 177.319 176.300 -0.009 0.000 1.143 430 R CA 0.365 56.431 56.100 -0.056 0.000 1.073 430 R CB -0.016 30.316 30.300 0.054 0.000 1.366 430 R HN 1.017 nan 8.270 nan 0.000 0.577 431 G N 0.401 109.207 108.800 0.011 0.000 2.796 431 G HA2 -0.170 3.790 3.960 0.000 0.000 0.571 431 G HA3 -0.170 3.790 3.960 0.000 0.000 0.571 431 G C -0.631 174.402 174.900 0.222 0.000 1.370 431 G CA -0.536 44.617 45.100 0.089 0.000 0.856 431 G HN 0.378 nan 8.290 nan 0.000 0.538 432 A N -0.864 122.060 122.820 0.172 0.000 2.282 432 A HA 0.823 5.143 4.320 0.000 0.000 0.319 432 A C 0.771 178.460 177.584 0.174 0.000 1.121 432 A CA 0.217 52.323 52.037 0.115 0.000 0.836 432 A CB 1.084 20.031 19.000 -0.088 0.000 1.146 432 A HN 2.032 nan 8.150 nan 0.000 0.494 433 V N 1.629 121.514 119.914 -0.049 0.000 2.788 433 V HA 0.080 4.200 4.120 0.000 0.000 0.307 433 V C 0.466 176.650 176.094 0.150 0.000 1.069 433 V CA 0.530 62.753 62.300 -0.129 0.000 1.173 433 V CB -0.019 31.660 31.823 -0.240 0.000 0.925 433 V HN 0.882 nan 8.190 nan 0.000 0.492 434 K N 2.503 123.007 120.400 0.175 0.000 2.295 434 K HA 0.825 5.145 4.320 0.000 0.000 0.239 434 K C -0.353 176.267 176.600 0.033 0.000 0.991 434 K CA -0.691 55.699 56.287 0.172 0.000 0.845 434 K CB 2.020 34.568 32.500 0.081 0.000 1.197 434 K HN 0.755 nan 8.250 nan 0.000 0.441 435 A N 1.729 124.526 122.820 -0.039 0.000 2.293 435 A HA 0.344 4.664 4.320 0.000 0.000 0.302 435 A C -1.664 175.881 177.584 -0.065 0.000 1.119 435 A CA -1.528 50.480 52.037 -0.047 0.000 0.823 435 A CB 0.023 18.987 19.000 -0.060 0.000 1.097 435 A HN 0.551 nan 8.150 nan 0.000 0.491 436 P HA -0.225 nan 4.420 nan 0.000 0.216 436 P C 1.482 178.752 177.300 -0.049 0.000 1.150 436 P CA 2.437 65.510 63.100 -0.044 0.000 0.837 436 P CB -0.348 31.337 31.700 -0.024 0.000 0.786 437 T N -3.423 111.101 114.554 -0.050 0.000 2.622 437 T HA 0.016 4.366 4.350 0.000 0.000 0.266 437 T C 1.939 176.598 174.700 -0.068 0.000 1.047 437 T CA 2.067 64.137 62.100 -0.050 0.000 1.159 437 T CB -1.089 67.751 68.868 -0.047 0.000 0.863 437 T HN 0.295 nan 8.240 nan 0.000 0.422 438 G N -0.273 108.465 108.800 -0.104 0.000 3.845 438 G HA2 0.308 4.268 3.960 0.000 0.000 0.198 438 G HA3 0.308 4.268 3.960 0.000 0.000 0.198 438 G C 0.669 175.427 174.900 -0.237 0.000 0.890 438 G CA 0.279 45.301 45.100 -0.129 0.000 0.885 438 G HN 0.833 nan 8.290 nan 0.000 0.407 439 G N -0.271 108.380 108.800 -0.248 0.000 2.679 439 G HA2 0.502 4.462 3.960 0.000 0.000 0.202 439 G HA3 0.502 4.462 3.960 0.000 0.000 0.202 439 G C -0.113 174.394 174.900 -0.654 0.000 1.566 439 G CA -0.015 44.838 45.100 -0.412 0.000 1.074 439 G HN 0.371 nan 8.290 nan 0.000 0.564 440 H N -1.030 118.027 119.070 -0.021 0.000 2.907 440 H HA 0.405 4.961 4.556 0.000 0.000 0.361 440 H C -2.321 172.986 175.328 -0.036 0.000 1.194 440 H CA -1.511 54.523 56.048 -0.024 0.000 1.152 440 H CB 1.242 30.992 29.762 -0.020 0.000 1.867 440 H HN 0.128 nan 8.280 nan 0.000 0.561 441 P HA 0.087 nan 4.420 nan 0.000 0.269 441 P C -0.666 176.603 177.300 -0.052 0.000 1.215 441 P CA -0.149 62.958 63.100 0.011 0.000 0.780 441 P CB 0.723 32.441 31.700 0.031 0.000 0.898 442 V N 2.739 122.589 119.914 -0.107 0.000 2.638 442 V HA 0.371 4.491 4.120 0.000 0.000 0.306 442 V C -0.122 175.833 176.094 -0.231 0.000 1.052 442 V CA -0.595 61.620 62.300 -0.142 0.000 0.885 442 V CB 2.292 34.068 31.823 -0.078 0.000 0.999 442 V HN 0.199 nan 8.190 nan 0.000 0.424 443 V N 4.238 123.964 119.914 -0.313 0.000 2.628 443 V HA 0.670 4.790 4.120 0.000 0.000 0.306 443 V C -0.447 175.521 176.094 -0.210 0.000 1.045 443 V CA -0.458 61.626 62.300 -0.360 0.000 0.905 443 V CB 1.851 33.275 31.823 -0.665 0.000 0.997 443 V HN 0.969 nan 8.190 nan 0.000 0.436 444 Q N 2.711 122.433 119.800 -0.131 0.000 2.340 444 Q HA 0.595 4.935 4.340 0.000 0.000 0.276 444 Q C -2.208 173.728 176.000 -0.106 0.000 1.048 444 Q CA -0.810 54.909 55.803 -0.141 0.000 0.832 444 Q CB 2.481 31.126 28.738 -0.154 0.000 1.373 444 Q HN 0.640 nan 8.270 nan 0.000 0.409 445 L N 3.862 124.975 121.223 -0.184 0.000 2.262 445 L HA 0.475 4.815 4.340 0.000 0.000 0.288 445 L C -1.576 175.204 176.870 -0.150 0.000 1.035 445 L CA 0.012 54.793 54.840 -0.098 0.000 0.820 445 L CB 0.663 42.633 42.059 -0.148 0.000 1.204 445 L HN 0.688 nan 8.230 nan 0.000 0.424 446 H N 3.848 122.945 119.070 0.045 0.000 2.473 446 H HA 0.658 5.214 4.556 -0.000 0.000 0.327 446 H C 0.924 176.343 175.328 0.152 0.000 1.105 446 H CA 0.014 56.112 56.048 0.082 0.000 1.280 446 H CB 1.587 31.387 29.762 0.062 0.000 1.450 446 H HN 0.829 nan 8.280 nan 0.000 0.492 447 G N 2.110 111.061 108.800 0.252 0.000 2.141 447 G HA2 -0.267 3.693 3.960 0.000 0.000 0.195 447 G HA3 -0.267 3.693 3.960 0.000 0.000 0.195 447 G C -0.649 174.478 174.900 0.378 0.000 1.012 447 G CA -0.349 44.928 45.100 0.295 0.000 0.696 447 G HN 0.639 nan 8.290 nan 0.000 0.508 448 Y N 1.540 121.895 120.300 0.092 0.000 2.717 448 Y HA 0.641 5.191 4.550 0.000 0.000 0.329 448 Y C 1.314 177.238 175.900 0.041 0.000 1.017 448 Y CA -1.579 56.535 58.100 0.024 0.000 1.275 448 Y CB 0.395 38.791 38.460 -0.108 0.000 1.109 448 Y HN 0.092 nan 8.280 nan 0.000 0.511 449 M N 1.592 121.083 119.600 -0.183 0.000 2.492 449 M HA -0.003 4.477 4.480 0.000 0.000 0.262 449 M C 0.701 176.775 176.300 -0.377 0.000 1.090 449 M CA 0.511 55.692 55.300 -0.199 0.000 1.110 449 M CB -0.831 31.724 32.600 -0.075 0.000 1.407 449 M HN 0.596 nan 8.290 nan 0.000 0.470 450 E N 1.861 121.606 120.200 -0.758 0.000 2.422 450 E HA -0.056 4.294 4.350 0.000 0.000 0.260 450 E C -0.045 176.239 176.600 -0.527 0.000 1.108 450 E CA 0.383 56.383 56.400 -0.667 0.000 0.943 450 E CB 0.359 29.627 29.700 -0.719 0.000 0.961 450 E HN 0.079 nan 8.360 nan 0.000 0.443 451 N N 2.313 120.900 118.700 -0.189 0.000 2.839 451 N HA 0.133 4.873 4.740 0.000 0.000 0.314 451 N C -1.550 173.996 175.510 0.060 0.000 1.449 451 N CA -0.296 52.730 53.050 -0.039 0.000 1.050 451 N CB 0.021 38.490 38.487 -0.029 0.000 1.364 451 N HN 0.144 nan 8.380 nan 0.000 0.512 452 K N 0.795 121.306 120.400 0.184 0.000 2.482 452 K HA 0.450 4.770 4.320 0.000 0.000 0.251 452 K C -2.832 173.897 176.600 0.215 0.000 0.936 452 K CA -2.006 54.394 56.287 0.188 0.000 0.791 452 K CB 1.774 34.378 32.500 0.172 0.000 1.213 452 K HN 0.084 nan 8.250 nan 0.000 0.428 453 P HA 0.184 nan 4.420 nan 0.000 0.268 453 P C -0.501 176.784 177.300 -0.025 0.000 1.204 453 P CA 0.008 63.126 63.100 0.031 0.000 0.768 453 P CB 0.534 32.252 31.700 0.030 0.000 0.842 454 L N 1.903 123.056 121.223 -0.117 0.000 2.319 454 L HA 0.682 5.022 4.340 0.000 0.000 0.267 454 L C 0.920 177.736 176.870 -0.090 0.000 1.011 454 L CA -0.884 53.865 54.840 -0.151 0.000 0.818 454 L CB 1.848 43.705 42.059 -0.336 0.000 1.316 454 L HN 0.361 nan 8.230 nan 0.000 0.432 455 G N 1.663 110.433 108.800 -0.050 0.000 2.329 455 G HA2 0.493 4.453 3.960 0.000 0.000 0.309 455 G HA3 0.493 4.453 3.960 0.000 0.000 0.309 455 G C -1.072 173.805 174.900 -0.038 0.000 1.110 455 G CA -0.331 44.760 45.100 -0.015 0.000 0.923 455 G HN 0.315 nan 8.290 nan 0.000 0.430 456 L N 2.131 123.329 121.223 -0.041 0.000 2.305 456 L HA 0.389 4.729 4.340 0.000 0.000 0.281 456 L C 0.280 177.167 176.870 0.027 0.000 1.085 456 L CA -0.175 54.650 54.840 -0.025 0.000 0.813 456 L CB 1.037 43.077 42.059 -0.031 0.000 1.157 456 L HN 0.538 nan 8.230 nan 0.000 0.436 457 Q N 5.445 125.275 119.800 0.050 0.000 2.245 457 Q HA 0.620 4.960 4.340 0.000 0.000 0.256 457 Q C -1.189 174.893 176.000 0.137 0.000 0.942 457 Q CA -0.546 55.312 55.803 0.091 0.000 0.896 457 Q CB 2.470 31.261 28.738 0.089 0.000 1.272 457 Q HN 0.604 nan 8.270 nan 0.000 0.442 458 I N 2.744 123.383 120.570 0.115 0.000 2.545 458 I HA 0.574 4.744 4.170 0.000 0.000 0.292 458 I C -0.925 175.243 176.117 0.086 0.000 1.040 458 I CA -0.998 60.304 61.300 0.004 0.000 1.068 458 I CB 1.293 39.306 38.000 0.022 0.000 1.251 458 I HN 0.580 nan 8.210 nan 0.000 0.424 459 F N 5.440 125.279 119.950 -0.184 0.000 2.672 459 F HA 0.581 5.108 4.527 0.000 0.000 0.311 459 F C -1.703 174.004 175.800 -0.154 0.000 1.113 459 F CA -1.147 56.779 58.000 -0.122 0.000 0.996 459 F CB 0.866 39.822 39.000 -0.073 0.000 1.286 459 F HN 0.054 nan 8.300 nan 0.000 0.441 460 I N 3.207 123.758 120.570 -0.032 0.000 2.471 460 I HA 0.479 4.649 4.170 0.000 0.000 0.286 460 I C 0.745 176.860 176.117 -0.004 0.000 1.079 460 I CA 0.055 61.271 61.300 -0.139 0.000 1.398 460 I CB 0.402 38.380 38.000 -0.038 0.000 1.403 460 I HN 0.914 nan 8.210 nan 0.000 0.530 461 G N 4.074 112.771 108.800 -0.171 0.000 2.568 461 G HA2 0.542 4.502 3.960 0.000 0.000 0.313 461 G HA3 0.542 4.502 3.960 0.000 0.000 0.313 461 G C -0.341 174.612 174.900 0.089 0.000 1.227 461 G CA -0.508 44.620 45.100 0.046 0.000 0.979 461 G HN 0.608 nan 8.290 nan 0.000 0.486 462 T N -1.429 113.245 114.554 0.199 0.000 2.867 462 T HA 0.425 4.775 4.350 0.000 0.000 0.297 462 T C 1.263 176.023 174.700 0.100 0.000 0.989 462 T CA 0.372 62.620 62.100 0.246 0.000 1.159 462 T CB 1.460 70.449 68.868 0.202 0.000 0.928 462 T HN 0.832 nan 8.240 nan 0.000 0.538 463 A N 3.071 125.928 122.820 0.062 0.000 1.871 463 A HA 0.123 4.443 4.320 0.000 0.000 0.211 463 A C 1.661 179.261 177.584 0.026 0.000 1.207 463 A CA 0.345 52.382 52.037 0.000 0.000 0.620 463 A CB -0.144 18.824 19.000 -0.054 0.000 0.860 463 A HN 0.804 nan 8.150 nan 0.000 0.450 464 D N 0.512 120.940 120.400 0.047 0.000 2.434 464 D HA 0.196 4.836 4.640 0.000 0.000 0.232 464 D C 0.218 176.551 176.300 0.056 0.000 1.166 464 D CA 0.051 54.077 54.000 0.043 0.000 0.830 464 D CB 0.154 40.977 40.800 0.037 0.000 0.960 464 D HN 0.456 nan 8.370 nan 0.000 0.497 465 E N 0.685 120.925 120.200 0.066 0.000 2.369 465 E HA 0.089 4.439 4.350 0.000 0.000 0.255 465 E C 1.430 178.059 176.600 0.049 0.000 1.172 465 E CA -0.382 56.057 56.400 0.065 0.000 0.932 465 E CB 0.868 30.614 29.700 0.077 0.000 1.040 465 E HN -0.260 nan 8.360 nan 0.000 0.454 466 R N 0.901 121.428 120.500 0.045 0.000 2.070 466 R HA 0.159 4.499 4.340 0.000 0.000 0.227 466 R C 0.814 177.138 176.300 0.039 0.000 1.147 466 R CA 1.001 57.123 56.100 0.037 0.000 0.924 466 R CB -0.796 29.524 30.300 0.034 0.000 0.827 466 R HN 0.638 nan 8.270 nan 0.000 0.431 467 I N 0.855 121.452 120.570 0.045 0.000 2.740 467 I HA 0.228 4.398 4.170 0.000 0.000 0.303 467 I C -0.558 175.598 176.117 0.066 0.000 1.044 467 I CA -0.965 60.365 61.300 0.050 0.000 1.064 467 I CB 1.568 39.596 38.000 0.047 0.000 1.249 467 I HN -0.012 nan 8.210 nan 0.000 0.433 468 L N 6.736 128.004 121.223 0.075 0.000 2.499 468 L HA 0.153 4.493 4.340 0.000 0.000 0.273 468 L C -0.259 176.687 176.870 0.128 0.000 1.195 468 L CA 0.441 55.340 54.840 0.099 0.000 0.882 468 L CB -0.151 41.968 42.059 0.100 0.000 1.133 468 L HN 0.579 nan 8.230 nan 0.000 0.483 469 K N 3.094 123.580 120.400 0.142 0.000 2.536 469 K HA 0.608 4.928 4.320 0.000 0.000 0.269 469 K C -3.009 173.713 176.600 0.205 0.000 0.965 469 K CA -2.196 54.176 56.287 0.142 0.000 0.860 469 K CB 1.796 34.345 32.500 0.081 0.000 1.423 469 K HN 0.044 nan 8.250 nan 0.000 0.438 470 P HA -0.023 nan 4.420 nan 0.000 0.271 470 P C -0.947 176.475 177.300 0.203 0.000 1.233 470 P CA 0.022 63.295 63.100 0.289 0.000 0.764 470 P CB 0.189 31.944 31.700 0.092 0.000 0.825 471 H N 3.812 122.978 119.070 0.161 0.000 3.145 471 H HA -0.008 4.548 4.556 0.000 0.000 0.288 471 H C 1.286 176.671 175.328 0.096 0.000 0.969 471 H CA 0.307 56.450 56.048 0.158 0.000 1.444 471 H CB 0.737 30.628 29.762 0.215 0.000 1.500 471 H HN 0.476 nan 8.280 nan 0.000 0.552 472 A N 5.037 127.742 122.820 -0.192 0.000 2.019 472 A HA -0.158 4.162 4.320 0.000 0.000 0.219 472 A C 1.476 178.799 177.584 -0.435 0.000 1.164 472 A CA 0.914 52.729 52.037 -0.370 0.000 0.644 472 A CB -0.310 18.309 19.000 -0.635 0.000 0.805 472 A HN 0.632 nan 8.150 nan 0.000 0.449 473 F N -2.646 117.374 119.950 0.117 0.000 2.693 473 F HA 0.342 4.869 4.527 -0.000 0.000 0.303 473 F C -0.162 175.506 175.800 -0.221 0.000 1.097 473 F CA -0.104 57.899 58.000 0.006 0.000 1.330 473 F CB 0.000 39.001 39.000 0.001 0.000 1.067 473 F HN 0.095 nan 8.300 nan 0.000 0.565 474 Y N -0.259 120.227 120.300 0.311 0.000 2.553 474 Y HA 0.601 5.151 4.550 0.000 0.000 0.347 474 Y C -0.399 175.534 175.900 0.055 0.000 1.019 474 Y CA -1.342 56.807 58.100 0.082 0.000 1.032 474 Y CB 1.672 40.099 38.460 -0.056 0.000 1.284 474 Y HN -0.251 nan 8.280 nan 0.000 0.466 475 Q N 1.348 121.248 119.800 0.166 0.000 2.315 475 Q HA 0.338 4.678 4.340 0.000 0.000 0.273 475 Q C -1.020 175.043 176.000 0.106 0.000 1.053 475 Q CA -0.878 54.992 55.803 0.113 0.000 0.817 475 Q CB 3.270 32.049 28.738 0.068 0.000 1.326 475 Q HN 0.623 nan 8.270 nan 0.000 0.423 476 V N 3.007 122.976 119.914 0.093 0.000 2.872 476 V HA 0.039 4.159 4.120 0.000 0.000 0.307 476 V C -0.365 175.801 176.094 0.120 0.000 1.072 476 V CA 0.344 62.688 62.300 0.073 0.000 1.148 476 V CB 0.617 32.466 31.823 0.043 0.000 0.954 476 V HN 0.737 nan 8.190 nan 0.000 0.490 477 H N 7.066 126.165 119.070 0.048 0.000 2.589 477 H HA 0.371 4.927 4.556 -0.000 0.000 0.335 477 H C -0.122 175.244 175.328 0.065 0.000 1.019 477 H CA -0.895 55.206 56.048 0.089 0.000 1.213 477 H CB 0.873 30.754 29.762 0.199 0.000 1.472 477 H HN 0.801 nan 8.280 nan 0.000 0.508 478 R N 6.277 126.477 120.500 -0.499 0.000 2.351 478 R HA 0.210 4.550 4.340 0.000 0.000 0.318 478 R C -0.329 175.754 176.300 -0.361 0.000 1.055 478 R CA -0.195 55.703 56.100 -0.336 0.000 0.968 478 R CB -0.055 30.107 30.300 -0.230 0.000 0.974 478 R HN 0.533 nan 8.270 nan 0.000 0.439 479 I N 2.591 123.101 120.570 -0.100 0.000 2.577 479 I HA 0.274 4.444 4.170 0.000 0.000 0.300 479 I C 0.612 176.708 176.117 -0.035 0.000 0.990 479 I CA -0.309 60.993 61.300 0.004 0.000 1.283 479 I CB 1.965 40.001 38.000 0.061 0.000 1.411 479 I HN 0.595 nan 8.210 nan 0.000 0.515 480 T N 2.296 116.844 114.554 -0.010 0.000 2.816 480 T HA 0.746 5.096 4.350 0.000 0.000 0.299 480 T C -0.535 174.161 174.700 -0.005 0.000 1.230 480 T CA 0.301 62.389 62.100 -0.019 0.000 1.007 480 T CB 1.622 70.479 68.868 -0.017 0.000 1.289 480 T HN 1.196 nan 8.240 nan 0.000 0.508 481 G N 2.215 111.010 108.800 -0.007 0.000 2.498 481 G HA2 0.018 3.978 3.960 0.000 0.000 0.651 481 G HA3 0.018 3.978 3.960 0.000 0.000 0.651 481 G C 0.296 175.194 174.900 -0.003 0.000 1.284 481 G CA 0.563 45.662 45.100 -0.001 0.000 0.950 481 G HN 1.057 nan 8.290 nan 0.000 0.511 482 K N -0.854 119.547 120.400 0.002 0.000 2.056 482 K HA -0.204 4.116 4.320 0.000 0.000 0.225 482 K C 2.490 179.092 176.600 0.004 0.000 1.053 482 K CA 3.494 59.783 56.287 0.003 0.000 0.966 482 K CB -1.084 31.419 32.500 0.006 0.000 0.735 482 K HN 0.700 nan 8.250 nan 0.000 0.455 483 T N 0.013 114.571 114.554 0.007 0.000 3.098 483 T HA 0.022 4.372 4.350 0.000 0.000 0.266 483 T C -0.014 174.686 174.700 -0.001 0.000 1.145 483 T CA 0.789 62.897 62.100 0.014 0.000 1.092 483 T CB -0.003 68.882 68.868 0.028 0.000 0.908 483 T HN -0.006 nan 8.240 nan 0.000 0.526 484 V N 2.825 122.729 119.914 -0.018 0.000 2.222 484 V HA 0.118 4.238 4.120 0.000 0.000 0.253 484 V C 1.606 177.678 176.094 -0.038 0.000 1.210 484 V CA -0.036 62.239 62.300 -0.042 0.000 1.079 484 V CB 0.083 31.878 31.823 -0.047 0.000 1.265 484 V HN 0.316 nan 8.190 nan 0.000 0.494 485 T N 2.794 117.330 114.554 -0.031 0.000 3.077 485 T HA -0.076 4.274 4.350 0.000 0.000 0.269 485 T C 0.859 175.534 174.700 -0.042 0.000 1.146 485 T CA 1.137 63.222 62.100 -0.025 0.000 1.091 485 T CB -0.171 68.691 68.868 -0.010 0.000 0.892 485 T HN 0.657 nan 8.240 nan 0.000 0.533 486 T N 2.358 116.874 114.554 -0.064 0.000 2.786 486 T HA 0.436 4.786 4.350 0.000 0.000 0.283 486 T C 0.090 174.722 174.700 -0.114 0.000 0.992 486 T CA -0.672 61.378 62.100 -0.084 0.000 0.954 486 T CB 1.427 70.239 68.868 -0.093 0.000 0.934 486 T HN 0.390 nan 8.240 nan 0.000 0.440 487 T N 1.139 115.616 114.554 -0.128 0.000 2.856 487 T HA 0.543 4.893 4.350 0.000 0.000 0.306 487 T C 0.067 174.546 174.700 -0.367 0.000 1.062 487 T CA -0.592 61.392 62.100 -0.193 0.000 1.083 487 T CB 0.390 69.169 68.868 -0.148 0.000 0.984 487 T HN 0.732 nan 8.240 nan 0.000 0.542 488 S N 0.901 116.280 115.700 -0.535 0.000 2.543 488 S HA 0.573 5.043 4.470 0.000 0.000 0.274 488 S C -1.970 172.245 174.600 -0.641 0.000 1.149 488 S CA -1.144 56.679 58.200 -0.627 0.000 0.866 488 S CB 0.712 63.745 63.200 -0.277 0.000 1.111 488 S HN 0.774 nan 8.310 nan 0.000 0.457 489 Y N 0.731 121.021 120.300 -0.016 0.000 2.499 489 Y HA 0.701 5.251 4.550 -0.000 0.000 0.347 489 Y C 0.090 175.981 175.900 -0.016 0.000 0.987 489 Y CA -1.127 56.963 58.100 -0.017 0.000 1.044 489 Y CB 1.475 39.928 38.460 -0.012 0.000 1.245 489 Y HN 0.937 nan 8.280 nan 0.000 0.461 490 E N 2.057 122.331 120.200 0.124 0.000 2.256 490 E HA 0.773 5.123 4.350 0.000 0.000 0.267 490 E C -1.599 175.033 176.600 0.053 0.000 0.892 490 E CA -1.264 55.172 56.400 0.059 0.000 0.775 490 E CB 2.772 32.481 29.700 0.014 0.000 1.207 490 E HN 0.659 nan 8.360 nan 0.000 0.420 491 K N 1.340 121.761 120.400 0.034 0.000 2.536 491 K HA 0.547 4.867 4.320 0.000 0.000 0.269 491 K C -1.298 175.301 176.600 -0.001 0.000 0.965 491 K CA -0.999 55.297 56.287 0.015 0.000 0.860 491 K CB 1.225 33.734 32.500 0.015 0.000 1.423 491 K HN 0.352 nan 8.250 nan 0.000 0.438 492 I N 1.031 121.593 120.570 -0.014 0.000 2.498 492 I HA 0.310 4.480 4.170 0.000 0.000 0.301 492 I C -0.875 175.213 176.117 -0.049 0.000 0.984 492 I CA -0.722 60.561 61.300 -0.029 0.000 1.204 492 I CB 2.109 40.093 38.000 -0.027 0.000 1.362 492 I HN 0.427 nan 8.210 nan 0.000 0.471 493 V N 5.354 125.224 119.914 -0.073 0.000 2.439 493 V HA 0.726 4.846 4.120 0.000 0.000 0.277 493 V C 0.505 176.533 176.094 -0.111 0.000 1.008 493 V CA 0.024 62.264 62.300 -0.100 0.000 0.846 493 V CB 0.170 31.913 31.823 -0.135 0.000 1.031 493 V HN 1.127 nan 8.190 nan 0.000 0.441 494 G N 5.008 113.753 108.800 -0.091 0.000 2.527 494 G HA2 -0.256 3.704 3.960 0.000 0.000 0.262 494 G HA3 -0.256 3.704 3.960 0.000 0.000 0.262 494 G C 0.368 175.224 174.900 -0.074 0.000 1.153 494 G CA 0.497 45.545 45.100 -0.087 0.000 0.954 494 G HN 0.605 nan 8.290 nan 0.000 0.552 495 N N 1.274 119.928 118.700 -0.077 0.000 2.203 495 N HA 0.212 4.952 4.740 0.000 0.000 0.207 495 N C 0.123 175.599 175.510 -0.057 0.000 1.130 495 N CA 0.843 53.854 53.050 -0.066 0.000 0.861 495 N CB 0.776 39.217 38.487 -0.077 0.000 1.005 495 N HN 0.531 nan 8.380 nan 0.000 0.507 496 T N 1.073 115.587 114.554 -0.068 0.000 2.799 496 T HA 0.199 4.549 4.350 0.000 0.000 0.286 496 T C 0.357 175.037 174.700 -0.033 0.000 0.973 496 T CA -0.379 61.691 62.100 -0.049 0.000 1.035 496 T CB 1.900 70.702 68.868 -0.110 0.000 0.932 496 T HN -0.066 nan 8.240 nan 0.000 0.469 497 K N 3.015 123.422 120.400 0.011 0.000 2.258 497 K HA 0.456 4.776 4.320 0.000 0.000 0.284 497 K C -1.067 175.558 176.600 0.043 0.000 1.051 497 K CA -0.357 55.942 56.287 0.020 0.000 0.923 497 K CB 0.369 32.890 32.500 0.035 0.000 1.046 497 K HN 0.334 nan 8.250 nan 0.000 0.474 498 V N 5.652 125.583 119.914 0.028 0.000 2.628 498 V HA 0.483 4.603 4.120 0.000 0.000 0.306 498 V C -1.035 175.091 176.094 0.053 0.000 1.045 498 V CA -1.062 61.273 62.300 0.059 0.000 0.905 498 V CB 1.512 33.347 31.823 0.020 0.000 0.997 498 V HN 0.716 nan 8.190 nan 0.000 0.436 499 L N 3.894 125.154 121.223 0.062 0.000 2.356 499 L HA 0.633 4.973 4.340 0.000 0.000 0.277 499 L C -0.375 176.514 176.870 0.032 0.000 0.996 499 L CA 0.015 54.873 54.840 0.030 0.000 0.822 499 L CB 1.660 43.722 42.059 0.004 0.000 1.256 499 L HN 0.809 nan 8.230 nan 0.000 0.413 500 E N 4.125 124.335 120.200 0.018 0.000 2.166 500 E HA 0.560 4.910 4.350 0.000 0.000 0.275 500 E C -1.379 175.165 176.600 -0.092 0.000 0.941 500 E CA -0.638 55.770 56.400 0.012 0.000 0.784 500 E CB 1.317 31.068 29.700 0.085 0.000 1.115 500 E HN 0.606 nan 8.360 nan 0.000 0.399 501 I N 5.801 126.328 120.570 -0.072 0.000 2.740 501 I HA 0.371 4.541 4.170 0.000 0.000 0.303 501 I C -2.345 173.721 176.117 -0.085 0.000 1.044 501 I CA -2.619 58.607 61.300 -0.123 0.000 1.064 501 I CB 2.121 40.068 38.000 -0.088 0.000 1.249 501 I HN 0.461 nan 8.210 nan 0.000 0.433 502 P HA 0.199 nan 4.420 nan 0.000 0.281 502 P C -1.016 176.245 177.300 -0.065 0.000 1.252 502 P CA -0.378 62.691 63.100 -0.051 0.000 0.778 502 P CB 1.157 32.839 31.700 -0.030 0.000 0.895 503 L N 4.000 125.178 121.223 -0.075 0.000 2.301 503 L HA 0.341 4.681 4.340 0.000 0.000 0.278 503 L C 0.208 177.033 176.870 -0.076 0.000 1.022 503 L CA -0.135 54.646 54.840 -0.099 0.000 0.854 503 L CB 0.476 42.445 42.059 -0.149 0.000 1.226 503 L HN 0.323 nan 8.230 nan 0.000 0.429 504 E N 5.682 125.854 120.200 -0.046 0.000 2.175 504 E HA 0.304 4.654 4.350 0.000 0.000 0.278 504 E C -1.769 174.838 176.600 0.012 0.000 0.969 504 E CA -1.668 54.727 56.400 -0.010 0.000 0.796 504 E CB 1.409 31.106 29.700 -0.005 0.000 1.104 504 E HN 0.362 nan 8.360 nan 0.000 0.395 505 P HA -0.280 nan 4.420 nan 0.000 0.217 505 P C 0.998 178.316 177.300 0.031 0.000 1.148 505 P CA 1.597 64.742 63.100 0.076 0.000 0.828 505 P CB 0.136 31.896 31.700 0.100 0.000 0.783 506 K N -1.286 119.125 120.400 0.020 0.000 2.283 506 K HA -0.039 4.281 4.320 0.000 0.000 0.202 506 K C 0.878 177.477 176.600 -0.001 0.000 1.048 506 K CA 1.271 57.563 56.287 0.008 0.000 0.948 506 K CB -0.463 32.041 32.500 0.007 0.000 0.742 506 K HN 0.101 nan 8.250 nan 0.000 0.458 507 N N 1.674 120.370 118.700 -0.008 0.000 2.238 507 N HA 0.034 4.774 4.740 0.000 0.000 0.222 507 N C -0.809 174.682 175.510 -0.033 0.000 1.133 507 N CA -0.013 53.025 53.050 -0.021 0.000 0.854 507 N CB 0.369 38.838 38.487 -0.029 0.000 1.041 507 N HN 0.209 nan 8.380 nan 0.000 0.510 508 N N 1.602 120.289 118.700 -0.021 0.000 2.740 508 N HA -0.188 4.552 4.740 0.000 0.000 0.248 508 N C -0.100 175.366 175.510 -0.073 0.000 1.062 508 N CA 0.439 53.469 53.050 -0.034 0.000 0.704 508 N CB -1.072 37.386 38.487 -0.047 0.000 0.968 508 N HN 0.217 nan 8.380 nan 0.000 0.547 509 M N -3.358 116.210 119.600 -0.053 0.000 2.612 509 M HA -0.258 4.222 4.480 0.000 0.000 0.194 509 M C 0.440 176.656 176.300 -0.140 0.000 0.530 509 M CA 1.230 56.469 55.300 -0.101 0.000 0.548 509 M CB -2.160 30.375 32.600 -0.110 0.000 2.013 509 M HN 0.497 nan 8.290 nan 0.000 0.711 510 R N 0.476 120.906 120.500 -0.117 0.000 2.294 510 R HA 0.707 5.047 4.340 0.000 0.000 0.319 510 R C -0.453 175.785 176.300 -0.103 0.000 0.984 510 R CA 0.323 56.352 56.100 -0.118 0.000 0.861 510 R CB 1.128 31.373 30.300 -0.093 0.000 1.104 510 R HN 0.298 nan 8.270 nan 0.000 0.451 511 A N 3.026 125.771 122.820 -0.126 0.000 2.365 511 A HA 0.461 4.781 4.320 0.000 0.000 0.318 511 A C -0.792 176.721 177.584 -0.118 0.000 1.091 511 A CA -0.610 51.356 52.037 -0.118 0.000 0.763 511 A CB 1.899 20.819 19.000 -0.133 0.000 1.248 511 A HN 0.659 nan 8.150 nan 0.000 0.442 512 T N 3.599 118.105 114.554 -0.081 0.000 2.733 512 T HA 0.331 4.681 4.350 0.000 0.000 0.294 512 T C 0.172 174.834 174.700 -0.062 0.000 0.956 512 T CA -0.122 61.946 62.100 -0.054 0.000 0.987 512 T CB 0.003 68.864 68.868 -0.012 0.000 0.920 512 T HN 0.390 nan 8.240 nan 0.000 0.470 513 I N 5.281 125.814 120.570 -0.062 0.000 2.213 513 I HA 0.171 4.341 4.170 0.000 0.000 0.295 513 I C 0.836 176.899 176.117 -0.090 0.000 1.172 513 I CA -0.559 60.712 61.300 -0.048 0.000 1.443 513 I CB -0.655 37.350 38.000 0.008 0.000 1.491 513 I HN 0.649 nan 8.210 nan 0.000 0.652 514 D N 2.030 122.319 120.400 -0.184 0.000 2.431 514 D HA -0.005 4.635 4.640 0.000 0.000 0.213 514 D C 1.068 177.180 176.300 -0.312 0.000 1.130 514 D CA -0.119 53.594 54.000 -0.479 0.000 0.834 514 D CB -0.331 40.151 40.800 -0.530 0.000 0.985 514 D HN 0.477 nan 8.370 nan 0.000 0.504 515 C N -0.614 118.589 119.300 -0.162 0.000 2.863 515 C HA 0.875 5.335 4.460 0.000 0.000 0.284 515 C C 0.546 175.503 174.990 -0.055 0.000 1.426 515 C CA -0.702 58.255 59.018 -0.103 0.000 1.782 515 C CB -0.975 26.705 27.740 -0.100 0.000 2.554 515 C HN 0.305 nan 8.230 nan 0.000 0.566 516 A N 0.782 123.577 122.820 -0.042 0.000 2.310 516 A HA 0.810 5.130 4.320 0.000 0.000 0.304 516 A C 0.311 177.911 177.584 0.026 0.000 1.231 516 A CA 0.415 52.451 52.037 -0.001 0.000 0.799 516 A CB 0.353 19.349 19.000 -0.007 0.000 1.162 516 A HN 0.865 nan 8.150 nan 0.000 0.486 517 G N 0.654 109.542 108.800 0.146 0.000 2.705 517 G HA2 0.674 4.634 3.960 0.000 0.000 0.299 517 G HA3 0.674 4.634 3.960 0.000 0.000 0.299 517 G C -0.717 174.285 174.900 0.170 0.000 1.315 517 G CA -0.740 44.490 45.100 0.216 0.000 1.045 517 G HN 0.669 nan 8.290 nan 0.000 0.517 518 I N 0.426 121.114 120.570 0.196 0.000 2.439 518 I HA 0.246 4.416 4.170 0.000 0.000 0.285 518 I C -1.140 174.928 176.117 -0.082 0.000 1.021 518 I CA -0.603 60.745 61.300 0.079 0.000 1.091 518 I CB 2.023 40.030 38.000 0.011 0.000 1.242 518 I HN 0.211 nan 8.210 nan 0.000 0.439 519 L N 7.207 128.358 121.223 -0.120 0.000 2.264 519 L HA 0.440 4.780 4.340 0.000 0.000 0.289 519 L C -0.103 176.625 176.870 -0.236 0.000 1.044 519 L CA -0.177 54.438 54.840 -0.376 0.000 0.807 519 L CB 0.810 42.781 42.059 -0.148 0.000 1.192 519 L HN 0.421 nan 8.230 nan 0.000 0.425 520 K N 5.224 125.358 120.400 -0.443 0.000 2.201 520 K HA 0.531 4.851 4.320 0.000 0.000 0.278 520 K C -1.198 175.073 176.600 -0.549 0.000 1.027 520 K CA -0.143 55.739 56.287 -0.676 0.000 0.909 520 K CB 0.533 32.424 32.500 -1.015 0.000 1.062 520 K HN 0.713 nan 8.250 nan 0.000 0.465 521 L N 4.359 125.350 121.223 -0.387 0.000 2.375 521 L HA 0.509 4.849 4.340 0.000 0.000 0.268 521 L C 0.517 177.354 176.870 -0.055 0.000 1.058 521 L CA -1.206 53.545 54.840 -0.149 0.000 0.803 521 L CB 1.317 43.330 42.059 -0.077 0.000 1.212 521 L HN 0.565 nan 8.230 nan 0.000 0.451 522 R N 1.708 122.248 120.500 0.065 0.000 2.316 522 R HA 0.104 4.444 4.340 0.000 0.000 0.314 522 R C 0.567 176.966 176.300 0.164 0.000 1.069 522 R CA -0.131 56.049 56.100 0.133 0.000 0.959 522 R CB 0.166 30.544 30.300 0.130 0.000 0.987 522 R HN 0.668 nan 8.270 nan 0.000 0.446 523 N N 2.312 121.109 118.700 0.162 0.000 2.049 523 N HA -0.328 4.412 4.740 0.000 0.000 0.198 523 N C 1.804 177.445 175.510 0.218 0.000 1.030 523 N CA 1.707 54.884 53.050 0.211 0.000 0.870 523 N CB -0.170 38.291 38.487 -0.044 0.000 1.045 523 N HN 0.669 nan 8.380 nan 0.000 0.434 524 A N 1.925 124.814 122.820 0.116 0.000 1.859 524 A HA -0.285 4.035 4.320 0.000 0.000 0.218 524 A C 1.777 179.411 177.584 0.084 0.000 1.209 524 A CA 2.297 54.384 52.037 0.085 0.000 0.639 524 A CB -0.832 18.203 19.000 0.057 0.000 0.835 524 A HN 0.217 nan 8.150 nan 0.000 0.450 525 D N -0.290 120.156 120.400 0.076 0.000 2.158 525 D HA -0.142 4.498 4.640 0.000 0.000 0.197 525 D C 1.800 178.116 176.300 0.027 0.000 0.995 525 D CA 1.168 55.196 54.000 0.046 0.000 0.846 525 D CB -0.291 40.532 40.800 0.039 0.000 0.941 525 D HN 0.375 nan 8.370 nan 0.000 0.456 526 I N 0.950 121.548 120.570 0.047 0.000 2.406 526 I HA -0.114 4.056 4.170 0.000 0.000 0.249 526 I C 2.015 178.110 176.117 -0.037 0.000 1.122 526 I CA 0.903 62.163 61.300 -0.066 0.000 1.431 526 I CB -0.827 36.999 38.000 -0.290 0.000 1.087 526 I HN 0.084 nan 8.210 nan 0.000 0.424 527 E N 0.396 120.659 120.200 0.106 0.000 2.204 527 E HA -0.174 4.176 4.350 0.000 0.000 0.194 527 E C 2.036 178.660 176.600 0.040 0.000 0.989 527 E CA 0.670 57.130 56.400 0.100 0.000 0.824 527 E CB -0.024 29.773 29.700 0.161 0.000 0.756 527 E HN 0.233 nan 8.360 nan 0.000 0.477 528 L N 0.858 122.099 121.223 0.030 0.000 2.275 528 L HA -0.068 4.272 4.340 0.000 0.000 0.215 528 L C 1.403 178.271 176.870 -0.003 0.000 1.119 528 L CA 0.902 55.751 54.840 0.015 0.000 0.790 528 L CB -0.521 41.547 42.059 0.015 0.000 0.919 528 L HN -0.011 nan 8.230 nan 0.000 0.443 529 R N 1.892 122.381 120.500 -0.019 0.000 2.480 529 R HA -0.043 4.297 4.340 0.000 0.000 0.303 529 R C -0.171 176.111 176.300 -0.030 0.000 0.985 529 R CA 0.030 56.109 56.100 -0.036 0.000 1.051 529 R CB 0.207 30.467 30.300 -0.068 0.000 0.935 529 R HN 0.139 nan 8.270 nan 0.000 0.410 530 K N 3.207 123.593 120.400 -0.024 0.000 2.447 530 K HA 0.066 4.386 4.320 0.000 0.000 0.281 530 K C 0.961 177.546 176.600 -0.024 0.000 1.031 530 K CA 0.771 57.047 56.287 -0.019 0.000 1.019 530 K CB 0.709 33.200 32.500 -0.016 0.000 0.918 530 K HN 0.960 nan 8.250 nan 0.000 0.476 531 G N 2.051 110.840 108.800 -0.019 0.000 2.279 531 G HA2 -0.275 3.685 3.960 0.000 0.000 0.223 531 G HA3 -0.275 3.685 3.960 0.000 0.000 0.223 531 G C 0.046 174.931 174.900 -0.024 0.000 1.015 531 G CA -0.014 45.073 45.100 -0.020 0.000 0.621 531 G HN 0.575 nan 8.290 nan 0.000 0.506 532 E N 1.444 121.623 120.200 -0.036 0.000 2.338 532 E HA 0.576 4.926 4.350 0.000 0.000 0.272 532 E C 1.341 177.934 176.600 -0.011 0.000 1.029 532 E CA 0.842 57.215 56.400 -0.046 0.000 0.872 532 E CB 0.908 30.552 29.700 -0.095 0.000 1.015 532 E HN 0.571 nan 8.360 nan 0.000 0.417 533 T N -0.359 114.197 114.554 0.002 0.000 3.087 533 T HA 0.223 4.573 4.350 0.000 0.000 0.283 533 T C -0.054 174.682 174.700 0.059 0.000 0.956 533 T CA -0.554 61.564 62.100 0.029 0.000 0.894 533 T CB 0.076 68.956 68.868 0.020 0.000 1.160 533 T HN 0.271 nan 8.240 nan 0.000 0.532 534 D N 1.811 122.255 120.400 0.074 0.000 2.382 534 D HA 0.311 4.951 4.640 0.000 0.000 0.245 534 D C -0.090 176.377 176.300 0.278 0.000 1.120 534 D CA 0.000 54.089 54.000 0.148 0.000 0.890 534 D CB 1.248 42.134 40.800 0.142 0.000 1.201 534 D HN 0.396 nan 8.370 nan 0.000 0.433 535 I N 1.480 122.156 120.570 0.177 0.000 2.336 535 I HA 0.176 4.346 4.170 0.000 0.000 0.292 535 I C 1.613 177.581 176.117 -0.248 0.000 0.991 535 I CA -0.487 60.844 61.300 0.052 0.000 1.227 535 I CB 1.876 39.877 38.000 0.002 0.000 1.366 535 I HN 0.424 nan 8.210 nan 0.000 0.466 536 G N 5.721 114.056 108.800 -0.774 0.000 2.395 536 G HA2 -0.104 3.856 3.960 0.000 0.000 0.214 536 G HA3 -0.104 3.856 3.960 0.000 0.000 0.214 536 G C 0.975 175.535 174.900 -0.567 0.000 1.177 536 G CA -0.169 44.021 45.100 -1.517 0.000 0.794 536 G HN 0.590 nan 8.290 nan 0.000 0.532 537 R N 0.967 121.274 120.500 -0.321 0.000 2.481 537 R HA -0.024 4.316 4.340 0.000 0.000 0.291 537 R C 0.398 176.635 176.300 -0.106 0.000 0.934 537 R CA 0.874 56.881 56.100 -0.154 0.000 1.116 537 R CB -0.068 30.177 30.300 -0.091 0.000 0.895 537 R HN 0.373 nan 8.270 nan 0.000 0.410 538 K N 1.052 121.416 120.400 -0.060 0.000 3.472 538 K HA -0.322 3.998 4.320 0.000 0.000 0.315 538 K C -0.348 176.251 176.600 -0.001 0.000 1.320 538 K CA 1.611 57.885 56.287 -0.022 0.000 0.962 538 K CB -1.256 31.233 32.500 -0.019 0.000 1.251 538 K HN 0.780 nan 8.250 nan 0.000 0.443 539 N N 1.052 119.747 118.700 -0.008 0.000 3.091 539 N HA 0.078 4.818 4.740 0.000 0.000 0.255 539 N C 0.344 175.973 175.510 0.199 0.000 1.204 539 N CA 0.257 53.363 53.050 0.093 0.000 0.990 539 N CB 0.527 39.056 38.487 0.069 0.000 1.260 539 N HN 0.269 nan 8.380 nan 0.000 0.502 540 T N -1.364 113.265 114.554 0.124 0.000 3.132 540 T HA 0.298 4.648 4.350 0.000 0.000 0.274 540 T C 0.580 175.223 174.700 -0.094 0.000 1.011 540 T CA -0.354 61.818 62.100 0.119 0.000 0.899 540 T CB 0.192 69.124 68.868 0.107 0.000 1.089 540 T HN 0.217 nan 8.240 nan 0.000 0.543 541 R N 1.272 121.718 120.500 -0.089 0.000 2.474 541 R HA 0.720 5.060 4.340 0.000 0.000 0.295 541 R C -0.442 175.698 176.300 -0.268 0.000 0.980 541 R CA -0.637 55.369 56.100 -0.157 0.000 0.934 541 R CB 1.966 32.229 30.300 -0.062 0.000 1.101 541 R HN 0.333 nan 8.270 nan 0.000 0.469 542 V N -0.765 118.949 119.914 -0.334 0.000 3.182 542 V HA 0.682 4.802 4.120 0.000 0.000 0.308 542 V C -0.949 175.001 176.094 -0.241 0.000 1.240 542 V CA -1.219 60.870 62.300 -0.352 0.000 1.063 542 V CB 2.493 33.958 31.823 -0.597 0.000 1.076 542 V HN 0.706 nan 8.190 nan 0.000 0.446 543 R N 0.804 121.170 120.500 -0.223 0.000 2.628 543 R HA 0.701 5.041 4.340 0.000 0.000 0.288 543 R C -1.293 174.807 176.300 -0.334 0.000 0.980 543 R CA -0.762 55.204 56.100 -0.223 0.000 0.891 543 R CB 2.215 32.414 30.300 -0.168 0.000 1.188 543 R HN 0.766 nan 8.270 nan 0.000 0.450 544 L N 2.576 123.583 121.223 -0.360 0.000 2.416 544 L HA 0.298 4.638 4.340 0.000 0.000 0.272 544 L C -0.401 175.979 176.870 -0.816 0.000 1.161 544 L CA -0.324 54.162 54.840 -0.590 0.000 0.845 544 L CB 1.050 42.814 42.059 -0.492 0.000 1.119 544 L HN 0.275 nan 8.230 nan 0.000 0.464 545 V N 3.998 123.244 119.914 -1.113 0.000 2.409 545 V HA 0.382 4.502 4.120 0.000 0.000 0.290 545 V C -0.412 175.103 176.094 -0.966 0.000 1.017 545 V CA -0.472 61.222 62.300 -1.010 0.000 0.841 545 V CB 1.099 32.107 31.823 -1.360 0.000 1.003 545 V HN 0.366 nan 8.190 nan 0.000 0.426 546 F N 4.114 123.951 119.950 -0.189 0.000 2.432 546 F HA 0.905 5.432 4.527 0.000 0.000 0.329 546 F C 0.497 176.267 175.800 -0.050 0.000 1.076 546 F CA -0.772 57.167 58.000 -0.101 0.000 1.018 546 F CB 1.631 40.580 39.000 -0.085 0.000 1.201 546 F HN 0.567 nan 8.300 nan 0.000 0.489 547 R N -0.043 120.539 120.500 0.137 0.000 2.687 547 R HA 0.829 5.169 4.340 0.000 0.000 0.265 547 R C -2.593 173.642 176.300 -0.107 0.000 1.048 547 R CA -0.964 55.149 56.100 0.022 0.000 0.884 547 R CB 1.786 32.106 30.300 0.033 0.000 1.258 547 R HN 0.623 nan 8.270 nan 0.000 0.469 548 V N 1.405 121.193 119.914 -0.209 0.000 3.049 548 V HA 0.533 4.653 4.120 0.000 0.000 0.309 548 V C -1.531 174.350 176.094 -0.355 0.000 1.148 548 V CA -0.668 61.463 62.300 -0.282 0.000 0.990 548 V CB 2.471 34.187 31.823 -0.178 0.000 1.039 548 V HN 0.904 nan 8.190 nan 0.000 0.430 549 H N 5.964 125.018 119.070 -0.027 0.000 2.511 549 H HA 0.521 5.077 4.556 -0.000 0.000 0.328 549 H C -0.513 174.778 175.328 -0.062 0.000 1.044 549 H CA -0.368 55.671 56.048 -0.015 0.000 1.212 549 H CB 1.514 31.278 29.762 0.003 0.000 1.428 549 H HN 0.526 nan 8.280 nan 0.000 0.483 550 I N 6.332 126.933 120.570 0.052 0.000 2.307 550 I HA 0.157 4.327 4.170 0.000 0.000 0.289 550 I C -2.136 174.032 176.117 0.085 0.000 1.021 550 I CA -1.856 59.422 61.300 -0.037 0.000 1.224 550 I CB 1.615 39.481 38.000 -0.223 0.000 1.376 550 I HN 0.226 nan 8.210 nan 0.000 0.470 551 P HA 0.189 nan 4.420 nan 0.000 0.286 551 P C -0.753 176.632 177.300 0.142 0.000 1.321 551 P CA -0.267 62.896 63.100 0.106 0.000 0.790 551 P CB 0.628 32.376 31.700 0.081 0.000 0.897 552 E N 1.620 121.911 120.200 0.152 0.000 2.200 552 E HA 0.091 4.441 4.350 0.000 0.000 0.283 552 E C 1.150 177.813 176.600 0.104 0.000 1.015 552 E CA -0.294 56.201 56.400 0.160 0.000 0.819 552 E CB 0.748 30.553 29.700 0.175 0.000 1.081 552 E HN 0.405 nan 8.360 nan 0.000 0.397 553 S N 1.244 116.998 115.700 0.090 0.000 2.512 553 S HA -0.196 4.274 4.470 0.000 0.000 0.253 553 S C 1.442 176.072 174.600 0.051 0.000 0.984 553 S CA 1.113 59.350 58.200 0.062 0.000 0.962 553 S CB -0.380 62.849 63.200 0.049 0.000 0.747 553 S HN 0.451 nan 8.310 nan 0.000 0.525 554 S N -0.049 115.685 115.700 0.058 0.000 2.710 554 S HA 0.547 5.017 4.470 0.000 0.000 0.224 554 S C 1.560 176.186 174.600 0.044 0.000 0.948 554 S CA 0.099 58.327 58.200 0.046 0.000 0.949 554 S CB -0.471 62.757 63.200 0.047 0.000 0.778 554 S HN 1.113 nan 8.310 nan 0.000 0.498 555 G N 2.179 111.007 108.800 0.046 0.000 2.640 555 G HA2 -0.354 3.606 3.960 0.000 0.000 0.226 555 G HA3 -0.354 3.606 3.960 0.000 0.000 0.226 555 G C 0.253 175.181 174.900 0.046 0.000 1.222 555 G CA 0.005 45.129 45.100 0.040 0.000 0.729 555 G HN 0.842 nan 8.290 nan 0.000 0.516 556 R N 0.898 121.432 120.500 0.056 0.000 2.615 556 R HA 0.717 5.057 4.340 0.000 0.000 0.270 556 R C -0.335 176.017 176.300 0.087 0.000 1.081 556 R CA -0.520 55.619 56.100 0.065 0.000 1.154 556 R CB 0.234 30.575 30.300 0.068 0.000 1.063 556 R HN 0.368 nan 8.270 nan 0.000 0.519 557 I N 0.769 121.393 120.570 0.090 0.000 2.406 557 I HA 0.247 4.417 4.170 0.000 0.000 0.290 557 I C -0.730 175.480 176.117 0.155 0.000 0.999 557 I CA -1.033 60.335 61.300 0.113 0.000 1.124 557 I CB 2.100 40.142 38.000 0.070 0.000 1.289 557 I HN 0.351 nan 8.210 nan 0.000 0.441 558 V N 4.707 124.742 119.914 0.202 0.000 2.427 558 V HA 0.295 4.415 4.120 0.000 0.000 0.268 558 V C 0.265 176.492 176.094 0.222 0.000 1.046 558 V CA -0.227 62.216 62.300 0.239 0.000 0.970 558 V CB 0.546 32.605 31.823 0.393 0.000 1.001 558 V HN 0.788 nan 8.190 nan 0.000 0.476 559 S N 7.014 122.860 115.700 0.243 0.000 2.448 559 S HA 0.667 5.137 4.470 0.000 0.000 0.320 559 S C -0.282 174.424 174.600 0.176 0.000 1.071 559 S CA -0.508 57.862 58.200 0.284 0.000 1.113 559 S CB 0.539 63.995 63.200 0.425 0.000 0.972 559 S HN 0.515 nan 8.310 nan 0.000 0.465 560 L N 2.746 124.024 121.223 0.092 0.000 2.332 560 L HA 0.697 5.037 4.340 0.000 0.000 0.269 560 L C -0.085 176.821 176.870 0.061 0.000 1.016 560 L CA -0.771 54.120 54.840 0.085 0.000 0.809 560 L CB 1.357 43.463 42.059 0.078 0.000 1.280 560 L HN 0.536 nan 8.230 nan 0.000 0.447 561 Q N 0.772 120.623 119.800 0.084 0.000 2.295 561 Q HA 0.639 4.979 4.340 0.000 0.000 0.268 561 Q C -1.479 174.573 176.000 0.088 0.000 1.010 561 Q CA -0.368 55.489 55.803 0.091 0.000 0.856 561 Q CB 2.483 31.292 28.738 0.118 0.000 1.349 561 Q HN 0.854 nan 8.270 nan 0.000 0.412 562 T N 0.980 115.596 114.554 0.103 0.000 2.879 562 T HA 0.806 5.157 4.350 0.000 0.000 0.290 562 T C -0.855 173.905 174.700 0.099 0.000 0.993 562 T CA -0.205 61.961 62.100 0.110 0.000 0.975 562 T CB 1.342 70.290 68.868 0.134 0.000 0.981 562 T HN 0.666 nan 8.240 nan 0.000 0.439 563 A N 2.468 125.309 122.820 0.036 0.000 2.312 563 A HA 0.858 5.178 4.320 0.000 0.000 0.328 563 A C 0.884 178.480 177.584 0.020 0.000 1.158 563 A CA -0.042 51.970 52.037 -0.042 0.000 0.821 563 A CB 0.403 19.360 19.000 -0.073 0.000 1.170 563 A HN 1.474 nan 8.150 nan 0.000 0.490 564 S N 1.893 117.588 115.700 -0.008 0.000 2.661 564 S HA 0.262 4.732 4.470 0.000 0.000 0.265 564 S C 0.100 174.694 174.600 -0.011 0.000 1.225 564 S CA -0.618 57.605 58.200 0.039 0.000 0.986 564 S CB -0.004 63.229 63.200 0.055 0.000 1.008 564 S HN 0.741 nan 8.310 nan 0.000 0.565 565 N N 2.307 121.002 118.700 -0.008 0.000 2.525 565 N HA 0.267 5.007 4.740 0.000 0.000 0.271 565 N C -2.506 172.974 175.510 -0.050 0.000 1.194 565 N CA -1.319 51.715 53.050 -0.025 0.000 0.964 565 N CB 0.239 38.707 38.487 -0.032 0.000 1.126 565 N HN 0.545 nan 8.380 nan 0.000 0.452 566 P HA -0.016 nan 4.420 nan 0.000 0.266 566 P C -0.755 176.498 177.300 -0.079 0.000 1.193 566 P CA 0.720 63.777 63.100 -0.072 0.000 0.770 566 P CB 0.757 32.425 31.700 -0.054 0.000 0.836 567 I N 0.851 121.353 120.570 -0.113 0.000 2.465 567 I HA 0.272 4.442 4.170 0.000 0.000 0.291 567 I C 0.429 176.480 176.117 -0.109 0.000 1.014 567 I CA -1.011 60.228 61.300 -0.103 0.000 1.093 567 I CB 1.977 39.890 38.000 -0.146 0.000 1.267 567 I HN 0.233 nan 8.210 nan 0.000 0.431 568 E N 4.155 124.334 120.200 -0.035 0.000 2.130 568 E HA 0.230 4.580 4.350 0.000 0.000 0.284 568 E C -0.204 176.390 176.600 -0.010 0.000 1.018 568 E CA -0.235 56.148 56.400 -0.028 0.000 0.817 568 E CB 1.013 30.721 29.700 0.014 0.000 1.078 568 E HN 0.676 nan 8.360 nan 0.000 0.396 569 C N 2.992 122.242 119.300 -0.083 0.000 2.634 569 C HA 0.158 4.618 4.460 0.000 0.000 0.268 569 C C 0.913 175.943 174.990 0.066 0.000 1.322 569 C CA 0.422 59.416 59.018 -0.040 0.000 1.737 569 C CB -0.998 26.585 27.740 -0.262 0.000 1.976 569 C HN 0.740 nan 8.230 nan 0.000 0.547 570 S N 0.805 116.543 115.700 0.063 0.000 2.537 570 S HA 0.160 4.630 4.470 0.000 0.000 0.275 570 S C 0.764 175.394 174.600 0.049 0.000 1.272 570 S CA -0.252 57.998 58.200 0.084 0.000 1.050 570 S CB 0.829 64.075 63.200 0.077 0.000 0.961 570 S HN 0.607 nan 8.310 nan 0.000 0.496 571 Q N 2.291 122.125 119.800 0.057 0.000 2.119 571 Q HA -0.173 4.167 4.340 0.000 0.000 0.201 571 Q C 2.038 178.039 176.000 0.002 0.000 0.972 571 Q CA 1.131 56.937 55.803 0.005 0.000 0.847 571 Q CB -0.199 28.559 28.738 0.032 0.000 0.903 571 Q HN 0.806 nan 8.270 nan 0.000 0.433 572 R N 1.412 121.946 120.500 0.057 0.000 2.127 572 R HA -0.173 4.167 4.340 0.000 0.000 0.228 572 R C 2.419 178.748 176.300 0.048 0.000 1.125 572 R CA 2.825 58.970 56.100 0.075 0.000 0.904 572 R CB -1.154 29.182 30.300 0.059 0.000 0.831 572 R HN 0.427 nan 8.270 nan 0.000 0.431 573 S N -0.152 115.561 115.700 0.021 0.000 2.462 573 S HA -0.128 4.342 4.470 0.000 0.000 0.243 573 S C 2.039 176.614 174.600 -0.042 0.000 1.003 573 S CA 1.086 59.284 58.200 -0.002 0.000 0.970 573 S CB -0.592 62.604 63.200 -0.006 0.000 0.762 573 S HN 0.527 nan 8.310 nan 0.000 0.510 574 A N 2.451 125.225 122.820 -0.078 0.000 1.845 574 A HA -0.112 4.208 4.320 0.000 0.000 0.215 574 A C 2.198 179.667 177.584 -0.192 0.000 1.195 574 A CA 1.521 53.436 52.037 -0.204 0.000 0.616 574 A CB -1.248 17.611 19.000 -0.234 0.000 0.832 574 A HN 0.649 nan 8.150 nan 0.000 0.443 575 H N 0.113 119.138 119.070 -0.075 0.000 2.251 575 H HA -0.098 4.458 4.556 -0.000 0.000 0.294 575 H C 0.969 176.266 175.328 -0.052 0.000 1.078 575 H CA 1.807 57.819 56.048 -0.060 0.000 1.246 575 H CB -0.325 29.417 29.762 -0.032 0.000 1.358 575 H HN 0.636 nan 8.280 nan 0.000 0.488 576 E N 0.348 120.610 120.200 0.103 0.000 2.311 576 E HA 0.130 4.480 4.350 0.000 0.000 0.198 576 E C -0.546 176.064 176.600 0.017 0.000 1.115 576 E CA -0.173 56.256 56.400 0.047 0.000 1.140 576 E CB 0.216 29.936 29.700 0.034 0.000 1.204 576 E HN -0.010 nan 8.360 nan 0.000 0.446 577 L N 2.102 123.323 121.223 -0.002 0.000 2.457 577 L HA 0.305 4.645 4.340 0.000 0.000 0.266 577 L C -2.580 174.290 176.870 0.000 0.000 0.979 577 L CA -2.450 52.383 54.840 -0.011 0.000 0.857 577 L CB 1.581 43.620 42.059 -0.032 0.000 1.213 577 L HN -0.142 nan 8.230 nan 0.000 0.418 578 P HA 0.251 nan 4.420 nan 0.000 0.271 578 P C -1.256 176.144 177.300 0.166 0.000 1.216 578 P CA -0.254 62.948 63.100 0.171 0.000 0.771 578 P CB 0.863 32.702 31.700 0.232 0.000 0.864 579 M N 1.407 121.127 119.600 0.199 0.000 2.446 579 M HA 0.508 4.988 4.480 0.000 0.000 0.294 579 M C -1.269 175.166 176.300 0.225 0.000 1.158 579 M CA -1.312 54.075 55.300 0.145 0.000 0.899 579 M CB 2.155 34.772 32.600 0.028 0.000 1.687 579 M HN -0.151 nan 8.290 nan 0.000 0.455 580 V N 2.949 122.980 119.914 0.195 0.000 2.364 580 V HA 0.193 4.313 4.120 0.000 0.000 0.272 580 V C 0.864 177.013 176.094 0.091 0.000 1.036 580 V CA -0.161 62.267 62.300 0.214 0.000 0.880 580 V CB 0.694 32.605 31.823 0.147 0.000 0.991 580 V HN 1.072 nan 8.190 nan 0.000 0.460 581 E N 4.493 124.739 120.200 0.077 0.000 2.431 581 E HA 0.235 4.585 4.350 0.000 0.000 0.200 581 E C 0.376 176.999 176.600 0.038 0.000 0.995 581 E CA -0.206 56.215 56.400 0.036 0.000 0.915 581 E CB 0.812 30.521 29.700 0.015 0.000 0.930 581 E HN 0.581 nan 8.360 nan 0.000 0.496 582 R N 0.945 121.487 120.500 0.069 0.000 2.548 582 R HA 0.298 4.638 4.340 0.000 0.000 0.280 582 R C -0.694 175.676 176.300 0.117 0.000 1.061 582 R CA -0.418 55.726 56.100 0.073 0.000 0.915 582 R CB 2.232 32.562 30.300 0.050 0.000 1.210 582 R HN 0.024 nan 8.270 nan 0.000 0.442 583 Q N 0.361 120.239 119.800 0.131 0.000 2.214 583 Q HA 0.145 4.485 4.340 0.000 0.000 0.168 583 Q C -0.028 176.055 176.000 0.139 0.000 1.047 583 Q CA -0.052 55.861 55.803 0.183 0.000 1.102 583 Q CB 0.660 29.541 28.738 0.237 0.000 1.458 583 Q HN 0.639 nan 8.270 nan 0.000 0.561 584 D N -2.264 118.226 120.400 0.150 0.000 2.001 584 D HA 0.076 4.716 4.640 0.000 0.000 0.348 584 D C -0.962 175.414 176.300 0.126 0.000 1.074 584 D CA 0.338 54.412 54.000 0.123 0.000 0.928 584 D CB 1.052 41.927 40.800 0.124 0.000 1.823 584 D HN 0.385 nan 8.370 nan 0.000 0.540 585 T N 0.137 114.793 114.554 0.171 0.000 2.912 585 T HA 0.406 4.756 4.350 0.000 0.000 0.299 585 T C -1.006 173.857 174.700 0.271 0.000 1.052 585 T CA -0.517 61.694 62.100 0.185 0.000 0.996 585 T CB 1.880 70.888 68.868 0.232 0.000 1.070 585 T HN 0.133 nan 8.240 nan 0.000 0.465 586 D N -0.529 119.938 120.400 0.111 0.000 2.556 586 D HA 0.214 4.854 4.640 0.000 0.000 0.237 586 D C 0.245 176.183 176.300 -0.604 0.000 1.296 586 D CA -0.361 53.650 54.000 0.017 0.000 0.807 586 D CB 0.203 41.041 40.800 0.064 0.000 1.084 586 D HN 0.533 nan 8.370 nan 0.000 0.510 587 S N -1.313 113.957 115.700 -0.716 0.000 2.587 587 S HA 0.705 5.175 4.470 0.000 0.000 0.269 587 S C -1.078 173.276 174.600 -0.411 0.000 1.154 587 S CA -0.452 57.251 58.200 -0.830 0.000 0.824 587 S CB 1.851 64.909 63.200 -0.237 0.000 1.118 587 S HN 0.696 nan 8.310 nan 0.000 0.462 588 C N 1.205 120.398 119.300 -0.179 0.000 3.176 588 C HA 0.501 4.961 4.460 0.000 0.000 0.343 588 C C -1.738 173.379 174.990 0.211 0.000 1.332 588 C CA -0.798 58.275 59.018 0.092 0.000 1.200 588 C CB -0.425 27.479 27.740 0.272 0.000 1.440 588 C HN 1.161 nan 8.230 nan 0.000 0.458 589 L N 2.588 123.954 121.223 0.239 0.000 2.439 589 L HA 0.335 4.675 4.340 0.000 0.000 0.261 589 L C 1.835 178.894 176.870 0.316 0.000 1.153 589 L CA 0.100 55.090 54.840 0.249 0.000 0.808 589 L CB 1.305 43.500 42.059 0.226 0.000 1.126 589 L HN 0.835 nan 8.230 nan 0.000 0.460 590 V N -1.276 118.704 119.914 0.111 0.000 2.660 590 V HA -0.331 3.789 4.120 0.000 0.000 0.257 590 V C 1.680 177.688 176.094 -0.143 0.000 1.088 590 V CA 1.624 63.867 62.300 -0.095 0.000 1.106 590 V CB -1.485 30.157 31.823 -0.303 0.000 0.686 590 V HN 0.736 nan 8.190 nan 0.000 0.481 591 Y N 2.039 122.392 120.300 0.087 0.000 2.457 591 Y HA 0.387 4.937 4.550 0.000 0.000 0.292 591 Y C 2.160 178.110 175.900 0.084 0.000 1.125 591 Y CA 0.777 58.908 58.100 0.052 0.000 1.254 591 Y CB -0.548 37.931 38.460 0.031 0.000 1.012 591 Y HN 0.576 nan 8.280 nan 0.000 0.555 592 G N -0.059 108.919 108.800 0.296 0.000 2.564 592 G HA2 -0.096 3.864 3.960 0.000 0.000 0.273 592 G HA3 -0.096 3.864 3.960 0.000 0.000 0.273 592 G C 1.036 176.025 174.900 0.148 0.000 1.242 592 G CA 0.196 45.434 45.100 0.231 0.000 0.951 592 G HN 1.170 nan 8.290 nan 0.000 0.564 593 G N -1.818 107.029 108.800 0.079 0.000 2.234 593 G HA2 -0.181 3.779 3.960 0.000 0.000 0.235 593 G HA3 -0.181 3.779 3.960 0.000 0.000 0.235 593 G C 0.535 175.458 174.900 0.038 0.000 0.997 593 G CA 1.511 46.641 45.100 0.049 0.000 0.623 593 G HN 1.405 nan 8.290 nan 0.000 0.514 594 Q N 0.773 120.606 119.800 0.055 0.000 2.340 594 Q HA 0.486 4.826 4.340 0.000 0.000 0.249 594 Q C 0.413 176.435 176.000 0.036 0.000 0.957 594 Q CA -0.209 55.627 55.803 0.054 0.000 0.882 594 Q CB 0.438 29.228 28.738 0.087 0.000 1.235 594 Q HN 0.512 nan 8.270 nan 0.000 0.439 595 Q N 3.824 123.651 119.800 0.044 0.000 2.274 595 Q HA 0.335 4.675 4.340 0.000 0.000 0.256 595 Q C -1.322 174.728 176.000 0.083 0.000 0.927 595 Q CA -0.307 55.529 55.803 0.055 0.000 0.939 595 Q CB 1.033 29.805 28.738 0.057 0.000 1.201 595 Q HN 0.707 nan 8.270 nan 0.000 0.426 596 M N 5.378 125.023 119.600 0.074 0.000 2.268 596 M HA 0.452 4.932 4.480 0.000 0.000 0.344 596 M C -1.510 174.858 176.300 0.114 0.000 1.106 596 M CA -0.552 54.795 55.300 0.078 0.000 1.010 596 M CB 1.058 33.652 32.600 -0.009 0.000 1.649 596 M HN 0.671 nan 8.290 nan 0.000 0.443 597 I N 4.816 125.468 120.570 0.138 0.000 2.440 597 I HA 0.374 4.544 4.170 0.000 0.000 0.294 597 I C -1.147 175.005 176.117 0.059 0.000 0.995 597 I CA -0.749 60.620 61.300 0.115 0.000 1.306 597 I CB 1.571 39.669 38.000 0.164 0.000 1.407 597 I HN 0.596 nan 8.210 nan 0.000 0.501 598 L N 5.699 126.921 121.223 -0.002 0.000 2.476 598 L HA 0.417 4.757 4.340 0.000 0.000 0.269 598 L C -0.442 176.522 176.870 0.157 0.000 0.965 598 L CA -0.098 54.801 54.840 0.099 0.000 0.845 598 L CB 2.064 44.179 42.059 0.092 0.000 1.259 598 L HN 0.638 nan 8.230 nan 0.000 0.403 599 T N 0.836 115.483 114.554 0.155 0.000 2.792 599 T HA 0.944 5.294 4.350 0.000 0.000 0.280 599 T C 0.022 174.748 174.700 0.043 0.000 0.990 599 T CA -0.057 62.096 62.100 0.088 0.000 0.960 599 T CB 1.880 70.752 68.868 0.006 0.000 0.939 599 T HN 0.749 nan 8.240 nan 0.000 0.439 600 G N 1.883 110.525 108.800 -0.262 0.000 3.111 600 G HA2 0.613 4.573 3.960 0.000 0.000 0.158 600 G HA3 0.613 4.573 3.960 0.000 0.000 0.158 600 G C -1.691 172.805 174.900 -0.673 0.000 1.161 600 G CA -0.610 44.263 45.100 -0.379 0.000 1.025 600 G HN 0.700 nan 8.290 nan 0.000 0.619 601 Q N 0.381 119.715 119.800 -0.777 0.000 2.377 601 Q HA 0.386 4.726 4.340 0.000 0.000 0.279 601 Q C -0.923 174.840 176.000 -0.395 0.000 1.049 601 Q CA -0.842 54.647 55.803 -0.523 0.000 0.825 601 Q CB 1.890 30.476 28.738 -0.254 0.000 1.401 601 Q HN 0.654 nan 8.270 nan 0.000 0.404 602 N N 0.690 119.264 118.700 -0.210 0.000 2.780 602 N HA -0.167 4.573 4.740 0.000 0.000 0.248 602 N C -1.083 174.582 175.510 0.258 0.000 1.102 602 N CA 0.742 53.800 53.050 0.013 0.000 0.697 602 N CB -1.495 37.007 38.487 0.025 0.000 1.028 602 N HN 0.523 nan 8.380 nan 0.000 0.554 603 F N 1.191 121.132 119.950 -0.014 0.000 2.390 603 F HA 0.185 4.712 4.527 -0.000 0.000 0.361 603 F C 1.763 177.561 175.800 -0.003 0.000 1.124 603 F CA -0.762 57.232 58.000 -0.010 0.000 1.149 603 F CB 0.842 39.829 39.000 -0.021 0.000 1.160 603 F HN -0.073 nan 8.300 nan 0.000 0.501 604 T N -1.398 113.261 114.554 0.175 0.000 2.849 604 T HA 0.105 4.455 4.350 0.000 0.000 0.276 604 T C 1.234 175.977 174.700 0.071 0.000 0.971 604 T CA -0.297 61.862 62.100 0.098 0.000 0.949 604 T CB 1.524 70.431 68.868 0.065 0.000 1.093 604 T HN 0.535 nan 8.240 nan 0.000 0.545 605 S N -0.499 115.233 115.700 0.053 0.000 2.507 605 S HA -0.067 4.403 4.470 0.000 0.000 0.235 605 S C 0.931 175.549 174.600 0.030 0.000 0.988 605 S CA 0.706 58.931 58.200 0.042 0.000 0.944 605 S CB -0.768 62.453 63.200 0.036 0.000 0.762 605 S HN 0.924 nan 8.310 nan 0.000 0.526 606 E N 0.817 121.033 120.200 0.026 0.000 2.989 606 E HA 0.387 4.737 4.350 0.000 0.000 0.207 606 E C -0.843 175.760 176.600 0.006 0.000 0.989 606 E CA -0.480 55.929 56.400 0.015 0.000 1.186 606 E CB 0.453 30.162 29.700 0.015 0.000 1.141 606 E HN 0.129 nan 8.360 nan 0.000 0.454 607 S N 1.392 117.088 115.700 -0.006 0.000 2.537 607 S HA 0.313 4.783 4.470 0.000 0.000 0.275 607 S C -0.158 174.408 174.600 -0.058 0.000 1.272 607 S CA -0.616 57.557 58.200 -0.044 0.000 1.050 607 S CB 0.855 63.991 63.200 -0.106 0.000 0.961 607 S HN 0.158 nan 8.310 nan 0.000 0.496 608 K N 1.573 121.944 120.400 -0.047 0.000 2.340 608 K HA 0.638 4.958 4.320 0.000 0.000 0.244 608 K C -1.112 175.460 176.600 -0.048 0.000 0.973 608 K CA -0.787 55.478 56.287 -0.036 0.000 0.828 608 K CB 1.942 34.440 32.500 -0.004 0.000 1.226 608 K HN 0.358 nan 8.250 nan 0.000 0.437 609 V N 1.719 121.598 119.914 -0.057 0.000 2.444 609 V HA 0.418 4.538 4.120 0.000 0.000 0.294 609 V C -0.633 175.389 176.094 -0.119 0.000 1.022 609 V CA -0.918 61.331 62.300 -0.085 0.000 0.850 609 V CB 1.926 33.706 31.823 -0.072 0.000 0.992 609 V HN 0.400 nan 8.190 nan 0.000 0.426 610 V N 5.239 124.947 119.914 -0.344 0.000 2.588 610 V HA 0.542 4.662 4.120 0.000 0.000 0.304 610 V C -0.766 174.963 176.094 -0.609 0.000 1.042 610 V CA -0.600 61.444 62.300 -0.426 0.000 0.877 610 V CB 1.838 33.354 31.823 -0.511 0.000 0.996 610 V HN 0.640 nan 8.190 nan 0.000 0.425 611 F N 2.823 122.510 119.950 -0.438 0.000 2.399 611 F HA 0.727 5.254 4.527 0.000 0.000 0.334 611 F C 0.719 176.238 175.800 -0.467 0.000 1.097 611 F CA -0.210 57.598 58.000 -0.320 0.000 1.076 611 F CB 2.078 40.952 39.000 -0.209 0.000 1.162 611 F HN 0.597 nan 8.300 nan 0.000 0.495 612 T N -0.141 114.383 114.554 -0.050 0.000 2.900 612 T HA 0.549 4.899 4.350 0.000 0.000 0.303 612 T C -1.271 173.629 174.700 0.333 0.000 1.142 612 T CA -0.908 61.205 62.100 0.023 0.000 1.007 612 T CB 2.187 71.096 68.868 0.068 0.000 1.156 612 T HN 0.630 nan 8.240 nan 0.000 0.490 613 E N 0.883 121.335 120.200 0.421 0.000 2.256 613 E HA 0.484 4.834 4.350 0.000 0.000 0.268 613 E C -0.966 175.806 176.600 0.286 0.000 0.877 613 E CA -0.740 55.925 56.400 0.442 0.000 0.757 613 E CB 1.932 31.998 29.700 0.611 0.000 1.183 613 E HN 0.636 nan 8.360 nan 0.000 0.418 614 K N 0.827 121.354 120.400 0.212 0.000 2.296 614 K HA 0.581 4.901 4.320 0.000 0.000 0.243 614 K C -0.550 176.124 176.600 0.123 0.000 1.082 614 K CA -0.704 55.673 56.287 0.149 0.000 0.929 614 K CB 1.647 34.217 32.500 0.118 0.000 1.353 614 K HN 0.387 nan 8.250 nan 0.000 0.536 615 T N -0.458 114.150 114.554 0.090 0.000 2.926 615 T HA 0.098 4.448 4.350 0.000 0.000 0.289 615 T C 1.123 175.855 174.700 0.053 0.000 1.054 615 T CA -0.634 61.507 62.100 0.069 0.000 1.015 615 T CB 1.532 70.436 68.868 0.059 0.000 1.167 615 T HN 0.779 nan 8.240 nan 0.000 0.526 616 T N -1.010 113.569 114.554 0.041 0.000 2.897 616 T HA -0.150 4.200 4.350 0.000 0.000 0.271 616 T C 1.046 175.764 174.700 0.030 0.000 1.084 616 T CA 1.508 63.626 62.100 0.030 0.000 1.123 616 T CB -0.460 68.422 68.868 0.022 0.000 0.865 616 T HN 0.724 nan 8.240 nan 0.000 0.496 617 D N 0.801 121.221 120.400 0.033 0.000 2.395 617 D HA 0.254 4.894 4.640 0.000 0.000 0.226 617 D C 1.326 177.647 176.300 0.034 0.000 1.146 617 D CA 0.009 54.027 54.000 0.030 0.000 0.830 617 D CB -0.800 40.016 40.800 0.027 0.000 0.958 617 D HN 0.550 nan 8.370 nan 0.000 0.501 618 G N 0.679 109.504 108.800 0.041 0.000 2.221 618 G HA2 -0.271 3.689 3.960 0.000 0.000 0.265 618 G HA3 -0.271 3.689 3.960 0.000 0.000 0.265 618 G C -0.246 174.686 174.900 0.053 0.000 1.041 618 G CA -0.229 44.898 45.100 0.047 0.000 0.807 618 G HN 0.347 nan 8.290 nan 0.000 0.502 619 Q N -0.425 119.411 119.800 0.059 0.000 2.296 619 Q HA 0.417 4.757 4.340 0.000 0.000 0.257 619 Q C 0.429 176.480 176.000 0.085 0.000 0.942 619 Q CA -0.618 55.223 55.803 0.063 0.000 0.939 619 Q CB 1.543 30.314 28.738 0.056 0.000 1.198 619 Q HN 0.551 nan 8.270 nan 0.000 0.429 620 Q N 3.356 123.206 119.800 0.082 0.000 2.613 620 Q HA 0.052 4.392 4.340 0.000 0.000 0.228 620 Q C 0.596 176.665 176.000 0.115 0.000 1.318 620 Q CA 0.292 56.155 55.803 0.101 0.000 0.907 620 Q CB -0.463 28.322 28.738 0.078 0.000 1.593 620 Q HN 0.756 nan 8.270 nan 0.000 0.559 621 I N -0.254 120.409 120.570 0.154 0.000 3.603 621 I HA 0.394 4.564 4.170 0.000 0.000 0.297 621 I C -0.130 176.151 176.117 0.273 0.000 1.269 621 I CA -0.196 61.206 61.300 0.169 0.000 1.361 621 I CB 0.128 38.214 38.000 0.143 0.000 1.063 621 I HN 0.440 nan 8.210 nan 0.000 0.448 622 W N 2.098 123.434 121.300 0.060 0.000 3.425 622 W HA 0.586 5.246 4.660 0.000 0.000 0.318 622 W C -1.468 175.101 176.519 0.083 0.000 1.201 622 W CA -0.874 56.502 57.345 0.051 0.000 1.212 622 W CB 1.324 30.811 29.460 0.045 0.000 1.355 622 W HN 0.043 nan 8.180 nan 0.000 0.515 623 E N 4.607 124.487 120.200 -0.533 0.000 2.383 623 E HA 0.748 5.098 4.350 0.000 0.000 0.275 623 E C -1.774 174.331 176.600 -0.824 0.000 0.918 623 E CA -0.985 55.089 56.400 -0.544 0.000 0.764 623 E CB 1.968 31.548 29.700 -0.200 0.000 1.252 623 E HN 0.403 nan 8.360 nan 0.000 0.449 624 M N 2.922 122.134 119.600 -0.646 0.000 2.431 624 M HA 0.171 4.651 4.480 0.000 0.000 0.213 624 M C -2.030 174.125 176.300 -0.242 0.000 0.955 624 M CA -0.107 54.922 55.300 -0.453 0.000 0.844 624 M CB 1.450 33.672 32.600 -0.630 0.000 2.440 624 M HN 0.542 nan 8.290 nan 0.000 0.434 625 E N 2.854 122.975 120.200 -0.132 0.000 2.373 625 E HA 0.674 5.024 4.350 0.000 0.000 0.267 625 E C -0.885 175.691 176.600 -0.040 0.000 1.032 625 E CA 0.033 56.391 56.400 -0.070 0.000 0.889 625 E CB 0.955 30.626 29.700 -0.047 0.000 0.984 625 E HN 0.783 nan 8.360 nan 0.000 0.425 626 A N 3.265 126.083 122.820 -0.003 0.000 2.305 626 A HA 0.315 4.635 4.320 0.000 0.000 0.322 626 A C -0.057 177.517 177.584 -0.016 0.000 1.187 626 A CA -0.472 51.555 52.037 -0.017 0.000 0.825 626 A CB 1.313 20.331 19.000 0.030 0.000 1.164 626 A HN 0.678 nan 8.150 nan 0.000 0.498 627 T N 0.444 114.986 114.554 -0.020 0.000 2.901 627 T HA 0.432 4.782 4.350 0.000 0.000 0.301 627 T C -0.063 174.637 174.700 0.001 0.000 1.012 627 T CA 0.192 62.288 62.100 -0.008 0.000 1.135 627 T CB -0.106 68.759 68.868 -0.005 0.000 0.936 627 T HN 1.651 nan 8.240 nan 0.000 0.539 628 V N 0.506 120.425 119.914 0.009 0.000 2.350 628 V HA 0.692 4.812 4.120 0.000 0.000 0.285 628 V C 0.174 176.301 176.094 0.054 0.000 1.014 628 V CA -0.652 61.664 62.300 0.026 0.000 0.831 628 V CB 0.447 32.268 31.823 -0.003 0.000 1.000 628 V HN 1.059 nan 8.190 nan 0.000 0.433 629 D N 3.097 123.553 120.400 0.093 0.000 2.433 629 D HA 0.416 5.056 4.640 0.000 0.000 0.274 629 D C 0.908 177.283 176.300 0.125 0.000 1.344 629 D CA 0.731 54.791 54.000 0.099 0.000 0.989 629 D CB 0.659 41.523 40.800 0.107 0.000 1.116 629 D HN 1.311 nan 8.370 nan 0.000 0.533 630 K N 0.012 120.459 120.400 0.078 0.000 2.358 630 K HA 0.397 4.717 4.320 0.000 0.000 0.197 630 K C 1.899 178.539 176.600 0.067 0.000 1.025 630 K CA 1.231 57.562 56.287 0.074 0.000 1.104 630 K CB -0.939 31.589 32.500 0.046 0.000 0.855 630 K HN 0.749 nan 8.250 nan 0.000 0.531 631 D N 0.742 121.176 120.400 0.056 0.000 2.108 631 D HA 0.071 4.711 4.640 0.000 0.000 0.190 631 D C 1.197 177.528 176.300 0.053 0.000 0.995 631 D CA 2.278 56.303 54.000 0.041 0.000 0.834 631 D CB -0.345 40.469 40.800 0.023 0.000 0.967 631 D HN 0.821 nan 8.370 nan 0.000 0.446 632 K N -1.269 119.172 120.400 0.069 0.000 2.565 632 K HA 0.746 5.066 4.320 0.000 0.000 0.249 632 K C -0.482 176.220 176.600 0.170 0.000 0.958 632 K CA 0.214 56.554 56.287 0.087 0.000 0.806 632 K CB 1.170 33.700 32.500 0.050 0.000 1.194 632 K HN 1.296 nan 8.250 nan 0.000 0.434 633 S N 0.523 116.346 115.700 0.204 0.000 2.546 633 S HA 0.825 5.295 4.470 0.000 0.000 0.274 633 S C 0.365 175.090 174.600 0.209 0.000 1.121 633 S CA 0.030 58.428 58.200 0.329 0.000 0.887 633 S CB 0.841 64.199 63.200 0.265 0.000 1.094 633 S HN 1.613 nan 8.310 nan 0.000 0.474 634 Q N 1.705 121.634 119.800 0.215 0.000 2.584 634 Q HA 0.579 4.919 4.340 0.000 0.000 0.218 634 Q C -1.507 174.530 176.000 0.062 0.000 1.079 634 Q CA -0.232 55.640 55.803 0.115 0.000 1.008 634 Q CB -1.692 27.108 28.738 0.103 0.000 1.267 634 Q HN 0.675 nan 8.270 nan 0.000 0.586 635 P HA -0.197 nan 4.420 nan 0.000 0.212 635 P C 0.109 177.415 177.300 0.011 0.000 0.886 635 P CA 1.551 64.663 63.100 0.019 0.000 1.017 635 P CB 0.081 31.779 31.700 -0.003 0.000 0.686 636 N N 0.195 118.860 118.700 -0.060 0.000 3.271 636 N HA 0.215 4.955 4.740 0.000 0.000 0.303 636 N C -0.462 174.977 175.510 -0.118 0.000 1.415 636 N CA 0.087 53.025 53.050 -0.187 0.000 1.159 636 N CB -0.200 38.069 38.487 -0.363 0.000 1.432 636 N HN 0.242 nan 8.380 nan 0.000 0.521 637 M N 1.361 120.992 119.600 0.051 0.000 2.206 637 M HA 0.372 4.852 4.480 0.000 0.000 0.272 637 M C -2.117 174.067 176.300 -0.192 0.000 1.012 637 M CA -0.492 54.772 55.300 -0.061 0.000 0.986 637 M CB 1.624 34.100 32.600 -0.206 0.000 1.740 637 M HN 0.074 nan 8.290 nan 0.000 0.472 638 L N 4.890 126.025 121.223 -0.147 0.000 2.309 638 L HA 0.580 4.920 4.340 0.000 0.000 0.282 638 L C -1.324 175.302 176.870 -0.407 0.000 1.036 638 L CA -0.483 54.199 54.840 -0.265 0.000 0.806 638 L CB 1.576 43.475 42.059 -0.267 0.000 1.220 638 L HN 0.663 nan 8.230 nan 0.000 0.429 639 F N 2.687 122.651 119.950 0.022 0.000 2.361 639 F HA 0.461 4.988 4.527 0.000 0.000 0.364 639 F C -0.010 175.779 175.800 -0.018 0.000 1.117 639 F CA -0.824 57.182 58.000 0.011 0.000 1.071 639 F CB 1.567 40.577 39.000 0.017 0.000 1.188 639 F HN 0.041 nan 8.300 nan 0.000 0.464 640 V N 2.686 122.672 119.914 0.120 0.000 2.581 640 V HA 0.287 4.407 4.120 0.000 0.000 0.303 640 V C -0.251 175.851 176.094 0.013 0.000 1.041 640 V CA -1.026 61.291 62.300 0.028 0.000 0.907 640 V CB 1.927 33.718 31.823 -0.053 0.000 0.994 640 V HN 0.673 nan 8.190 nan 0.000 0.442 641 E N 3.478 123.669 120.200 -0.015 0.000 2.046 641 E HA 0.350 4.700 4.350 0.000 0.000 0.279 641 E C -0.785 175.743 176.600 -0.119 0.000 0.989 641 E CA -0.760 55.618 56.400 -0.037 0.000 0.798 641 E CB 0.804 30.492 29.700 -0.020 0.000 1.086 641 E HN 0.570 nan 8.360 nan 0.000 0.399 642 I N 7.955 128.428 120.570 -0.161 0.000 2.828 642 I HA -0.046 4.124 4.170 0.000 0.000 0.292 642 I C -1.776 174.194 176.117 -0.245 0.000 1.206 642 I CA -0.749 60.339 61.300 -0.353 0.000 1.420 642 I CB 0.156 37.991 38.000 -0.276 0.000 1.368 642 I HN 0.408 nan 8.210 nan 0.000 0.556 643 P HA 0.043 nan 4.420 nan 0.000 0.275 643 P C -0.547 176.774 177.300 0.035 0.000 1.228 643 P CA -0.579 62.440 63.100 -0.136 0.000 0.786 643 P CB 0.695 32.287 31.700 -0.179 0.000 0.927 644 E N 2.740 122.970 120.200 0.051 0.000 2.351 644 E HA -0.044 4.306 4.350 0.000 0.000 0.266 644 E C -0.788 175.743 176.600 -0.115 0.000 1.031 644 E CA -0.457 55.949 56.400 0.011 0.000 0.911 644 E CB 0.052 29.768 29.700 0.027 0.000 0.986 644 E HN 0.321 nan 8.360 nan 0.000 0.446 645 Y N 5.435 125.365 120.300 -0.617 0.000 2.610 645 Y HA -0.094 4.456 4.550 -0.000 0.000 0.332 645 Y C 1.629 177.097 175.900 -0.720 0.000 1.201 645 Y CA 0.326 57.815 58.100 -1.019 0.000 1.465 645 Y CB 0.690 38.325 38.460 -1.375 0.000 1.283 645 Y HN 0.642 nan 8.280 nan 0.000 0.563 646 R N 2.411 121.949 120.500 -1.603 0.000 2.140 646 R HA -0.281 4.059 4.340 0.000 0.000 0.250 646 R C -0.100 175.731 176.300 -0.781 0.000 1.150 646 R CA 2.000 57.437 56.100 -1.105 0.000 0.966 646 R CB -0.549 28.937 30.300 -1.357 0.000 0.869 646 R HN 0.587 nan 8.270 nan 0.000 0.445 647 N N 0.787 118.905 118.700 -0.970 0.000 2.626 647 N HA 0.139 4.879 4.740 0.000 0.000 0.242 647 N C -0.488 174.922 175.510 -0.167 0.000 1.005 647 N CA -0.500 52.316 53.050 -0.391 0.000 0.905 647 N CB 1.416 39.740 38.487 -0.271 0.000 1.128 647 N HN 0.161 nan 8.380 nan 0.000 0.512 648 K N 1.114 121.405 120.400 -0.181 0.000 2.515 648 K HA -0.064 4.256 4.320 0.000 0.000 0.196 648 K C -0.040 176.354 176.600 -0.342 0.000 1.038 648 K CA 0.854 56.944 56.287 -0.328 0.000 0.967 648 K CB 0.034 32.255 32.500 -0.465 0.000 0.780 648 K HN 0.617 nan 8.250 nan 0.000 0.483 649 H N 0.519 119.523 119.070 -0.111 0.000 2.520 649 H HA 0.171 4.727 4.556 -0.000 0.000 0.284 649 H C 0.352 175.656 175.328 -0.041 0.000 1.037 649 H CA -0.539 55.470 56.048 -0.065 0.000 1.168 649 H CB -0.206 29.525 29.762 -0.052 0.000 1.497 649 H HN 0.190 nan 8.280 nan 0.000 0.547 650 I N -1.591 119.007 120.570 0.046 0.000 2.872 650 I HA 0.034 4.204 4.170 0.000 0.000 0.291 650 I C 0.882 177.008 176.117 0.014 0.000 1.216 650 I CA -0.090 61.231 61.300 0.036 0.000 1.424 650 I CB 0.960 38.975 38.000 0.026 0.000 1.351 650 I HN -0.073 nan 8.210 nan 0.000 0.592 651 R N 2.242 122.750 120.500 0.014 0.000 2.335 651 R HA 0.210 4.550 4.340 0.000 0.000 0.210 651 R C -0.044 176.258 176.300 0.002 0.000 0.892 651 R CA 0.476 56.583 56.100 0.012 0.000 1.048 651 R CB -0.169 30.142 30.300 0.018 0.000 1.067 651 R HN 0.946 nan 8.270 nan 0.000 0.524 652 T N -1.356 113.190 114.554 -0.014 0.000 2.900 652 T HA 0.553 4.903 4.350 0.000 0.000 0.295 652 T C -2.870 171.782 174.700 -0.079 0.000 1.044 652 T CA -2.280 59.803 62.100 -0.029 0.000 0.995 652 T CB 2.855 71.709 68.868 -0.023 0.000 1.072 652 T HN -0.189 nan 8.240 nan 0.000 0.473 653 P HA 0.239 nan 4.420 nan 0.000 0.268 653 P C -0.851 176.312 177.300 -0.228 0.000 1.208 653 P CA -0.304 62.623 63.100 -0.287 0.000 0.777 653 P CB 0.567 31.986 31.700 -0.469 0.000 0.875 654 V N 3.405 123.155 119.914 -0.274 0.000 2.540 654 V HA 0.265 4.385 4.120 0.000 0.000 0.302 654 V C 0.554 176.570 176.094 -0.131 0.000 1.035 654 V CA -0.724 61.458 62.300 -0.196 0.000 0.873 654 V CB 1.734 33.373 31.823 -0.308 0.000 0.992 654 V HN 0.455 nan 8.190 nan 0.000 0.428 655 K N 2.396 122.767 120.400 -0.049 0.000 2.185 655 K HA 0.756 5.076 4.320 0.000 0.000 0.271 655 K C -0.808 175.877 176.600 0.142 0.000 1.013 655 K CA -0.229 56.066 56.287 0.014 0.000 0.943 655 K CB 1.853 34.341 32.500 -0.019 0.000 0.998 655 K HN 0.405 nan 8.250 nan 0.000 0.468 656 V N 1.705 121.772 119.914 0.254 0.000 3.258 656 V HA 0.353 4.473 4.120 0.000 0.000 0.299 656 V C -1.613 174.712 176.094 0.386 0.000 1.376 656 V CA -0.878 61.663 62.300 0.401 0.000 1.063 656 V CB 2.649 34.874 31.823 0.671 0.000 1.103 656 V HN 0.846 nan 8.190 nan 0.000 0.451 657 N N 1.475 120.376 118.700 0.334 0.000 2.453 657 N HA 0.766 5.506 4.740 0.000 0.000 0.290 657 N C -1.488 174.028 175.510 0.011 0.000 1.250 657 N CA -0.137 53.026 53.050 0.188 0.000 0.815 657 N CB 2.311 40.885 38.487 0.145 0.000 1.381 657 N HN 0.659 nan 8.380 nan 0.000 0.510 658 F N -0.697 119.050 119.950 -0.338 0.000 2.665 658 F HA 0.644 5.171 4.527 0.000 0.000 0.308 658 F C -1.730 173.812 175.800 -0.429 0.000 1.112 658 F CA -1.140 56.391 58.000 -0.780 0.000 0.972 658 F CB 0.603 38.625 39.000 -1.631 0.000 1.295 658 F HN 0.481 nan 8.300 nan 0.000 0.440 659 Y N 0.516 120.735 120.300 -0.135 0.000 2.715 659 Y HA 0.884 5.434 4.550 0.000 0.000 0.331 659 Y C -1.875 173.993 175.900 -0.053 0.000 1.197 659 Y CA -2.274 55.733 58.100 -0.155 0.000 1.079 659 Y CB 0.854 39.226 38.460 -0.147 0.000 1.298 659 Y HN 0.542 nan 8.280 nan 0.000 0.477 660 V N 2.627 122.672 119.914 0.219 0.000 2.555 660 V HA 0.527 4.647 4.120 0.000 0.000 0.302 660 V C -0.376 175.788 176.094 0.115 0.000 1.038 660 V CA -0.778 61.566 62.300 0.074 0.000 0.887 660 V CB 1.454 33.203 31.823 -0.123 0.000 0.991 660 V HN 0.672 nan 8.190 nan 0.000 0.434 661 I N 3.358 123.980 120.570 0.087 0.000 2.509 661 I HA 0.452 4.622 4.170 0.000 0.000 0.293 661 I C 0.593 176.723 176.117 0.022 0.000 1.020 661 I CA -0.319 61.018 61.300 0.062 0.000 1.088 661 I CB 2.134 40.195 38.000 0.102 0.000 1.267 661 I HN 0.655 nan 8.210 nan 0.000 0.430 662 N N 2.745 121.456 118.700 0.019 0.000 2.273 662 N HA 0.279 5.019 4.740 0.000 0.000 0.192 662 N C 0.298 175.816 175.510 0.014 0.000 1.132 662 N CA -0.215 52.847 53.050 0.020 0.000 0.887 662 N CB 1.437 39.944 38.487 0.034 0.000 1.048 662 N HN 0.769 nan 8.380 nan 0.000 0.490 663 G N 0.178 108.983 108.800 0.009 0.000 2.523 663 G HA2 0.054 4.014 3.960 0.000 0.000 0.291 663 G HA3 0.054 4.014 3.960 0.000 0.000 0.291 663 G C -0.166 174.732 174.900 -0.003 0.000 1.450 663 G CA -0.607 44.495 45.100 0.004 0.000 0.790 663 G HN -0.108 nan 8.290 nan 0.000 0.496 664 K N -0.559 119.838 120.400 -0.004 0.000 2.207 664 K HA -0.214 4.106 4.320 0.000 0.000 0.208 664 K C 1.875 178.460 176.600 -0.025 0.000 1.046 664 K CA 2.148 58.429 56.287 -0.010 0.000 0.929 664 K CB 0.028 32.523 32.500 -0.008 0.000 0.720 664 K HN 0.423 nan 8.250 nan 0.000 0.463 665 R N 0.008 120.493 120.500 -0.025 0.000 2.446 665 R HA 0.112 4.452 4.340 0.000 0.000 0.254 665 R C -0.409 175.866 176.300 -0.042 0.000 0.918 665 R CA -0.151 55.926 56.100 -0.037 0.000 1.069 665 R CB 0.594 30.878 30.300 -0.027 0.000 1.194 665 R HN -0.047 nan 8.270 nan 0.000 0.534 666 K N 1.918 122.301 120.400 -0.029 0.000 2.171 666 K HA 0.119 4.439 4.320 0.000 0.000 0.274 666 K C -0.509 176.068 176.600 -0.037 0.000 1.110 666 K CA 0.012 56.286 56.287 -0.022 0.000 0.952 666 K CB 0.750 33.251 32.500 0.000 0.000 1.309 666 K HN -0.027 nan 8.250 nan 0.000 0.414 667 R N 2.193 122.649 120.500 -0.073 0.000 2.439 667 R HA 0.140 4.480 4.340 0.000 0.000 0.310 667 R C -0.089 176.149 176.300 -0.104 0.000 0.955 667 R CA -0.300 55.721 56.100 -0.132 0.000 0.853 667 R CB 1.268 31.410 30.300 -0.263 0.000 1.171 667 R HN 0.650 nan 8.270 nan 0.000 0.449 668 S N 3.031 118.698 115.700 -0.055 0.000 0.000 668 S HA 0.110 4.580 4.470 0.000 0.000 0.000 668 S C 0.149 174.710 174.600 -0.065 0.000 0.000 668 S CA -0.534 57.652 58.200 -0.023 0.000 0.000 668 S CB 0.704 63.925 63.200 0.035 0.000 0.000 668 S HN 0.674 nan 8.310 nan 0.000 0.000 669 Q N 1.631 121.397 119.800 -0.057 0.000 2.354 669 Q HA 0.316 4.656 4.340 0.000 0.000 0.244 669 Q C -2.218 173.722 176.000 -0.101 0.000 0.969 669 Q CA -1.899 53.856 55.803 -0.079 0.000 0.885 669 Q CB 0.259 28.950 28.738 -0.078 0.000 1.241 669 Q HN 0.535 nan 8.270 nan 0.000 0.461 670 P HA -0.026 nan 4.420 nan 0.000 0.276 670 P C -0.859 176.302 177.300 -0.230 0.000 1.264 670 P CA 0.012 63.070 63.100 -0.071 0.000 0.769 670 P CB 0.791 32.511 31.700 0.033 0.000 0.840 671 Q N 2.490 121.983 119.800 -0.511 0.000 2.318 671 Q HA 0.262 4.602 4.340 0.000 0.000 0.222 671 Q C 0.329 176.133 176.000 -0.327 0.000 1.003 671 Q CA -0.117 55.244 55.803 -0.737 0.000 0.936 671 Q CB 0.562 28.336 28.738 -1.607 0.000 1.204 671 Q HN 0.591 nan 8.270 nan 0.000 0.524 672 H N -0.814 118.172 119.070 -0.140 0.000 2.499 672 H HA 0.652 5.208 4.556 -0.000 0.000 0.340 672 H C -1.063 174.467 175.328 0.336 0.000 1.148 672 H CA -0.614 55.484 56.048 0.083 0.000 1.215 672 H CB 1.502 31.297 29.762 0.055 0.000 1.529 672 H HN 0.424 nan 8.280 nan 0.000 0.510 673 F N 0.061 120.179 119.950 0.280 0.000 2.693 673 F HA 0.352 4.879 4.527 -0.000 0.000 0.309 673 F C -1.395 174.459 175.800 0.089 0.000 1.129 673 F CA -0.265 57.870 58.000 0.224 0.000 0.948 673 F CB 2.361 41.568 39.000 0.345 0.000 1.315 673 F HN 0.422 nan 8.300 nan 0.000 0.447 674 T N 2.706 116.895 114.554 -0.607 0.000 2.952 674 T HA 0.449 4.799 4.350 0.000 0.000 0.305 674 T C -1.845 172.518 174.700 -0.562 0.000 1.064 674 T CA -0.427 61.427 62.100 -0.409 0.000 1.008 674 T CB 1.081 69.747 68.868 -0.336 0.000 1.078 674 T HN 0.386 nan 8.240 nan 0.000 0.459 675 Y N 2.311 122.433 120.300 -0.298 0.000 2.341 675 Y HA 0.421 4.971 4.550 -0.000 0.000 0.337 675 Y C 0.913 176.563 175.900 -0.416 0.000 1.014 675 Y CA -0.794 57.160 58.100 -0.244 0.000 1.111 675 Y CB 1.122 39.366 38.460 -0.360 0.000 1.194 675 Y HN 0.557 nan 8.280 nan 0.000 0.462 676 H N 4.319 123.401 119.070 0.021 0.000 2.457 676 H HA 0.254 4.810 4.556 0.000 0.000 0.335 676 H C -2.434 172.884 175.328 -0.016 0.000 1.115 676 H CA -2.015 54.021 56.048 -0.021 0.000 1.219 676 H CB 1.921 31.663 29.762 -0.033 0.000 1.471 676 H HN 0.396 nan 8.280 nan 0.000 0.491 677 P HA -0.035 nan 4.420 nan 0.000 0.271 677 P C 0.354 177.680 177.300 0.042 0.000 1.216 677 P CA 0.078 63.185 63.100 0.012 0.000 0.776 677 P CB 1.501 33.203 31.700 0.004 0.000 0.881 678 V N 0.000 119.922 119.914 0.013 0.000 2.409 678 V HA 0.000 4.120 4.120 0.000 0.000 0.244 678 V CA 0.000 62.339 62.300 0.064 0.000 1.235 678 V CB 0.000 31.911 31.823 0.146 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556