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 1dma_1_B DATA FIRST_RESID 400 DATA SEQUENCE FLGDGGDVSF STRGTQNWTV ERLLQAHRQL EERGYVFVGY HGTFLEAAQS DATA SEQUENCE IVFGGVRARS QDLDAIWRGF YIAGDPALAY GYAQXXXXXX XXXIRNGALL DATA SEQUENCE RVYVPRSSLP GFYRTSLTLA APEAAGEVER LIGHPLPLRL DAITGPEEEG DATA SEQUENCE GRLETILGWP LAERTVVIPS AIPTDPRNVX XDLDPSSIPD KEQAISALPD 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 400 F HA 0.000 nan 4.527 nan 0.000 0.279 400 F C 0.000 175.861 175.800 0.102 0.000 0.967 400 F CA 0.000 58.002 58.000 0.004 0.000 1.383 400 F CB 0.000 38.962 39.000 -0.064 0.000 1.145 401 L N 0.387 121.767 121.223 0.262 0.000 2.478 401 L HA 0.341 4.682 4.340 0.000 0.000 0.223 401 L C 1.695 178.751 176.870 0.310 0.000 1.140 401 L CA 1.218 56.293 54.840 0.391 0.000 0.842 401 L CB -0.767 41.502 42.059 0.351 0.000 0.953 401 L HN 0.478 nan 8.230 nan 0.000 0.452 402 G N 0.719 109.614 108.800 0.159 0.000 2.603 402 G HA2 -0.228 3.732 3.960 0.000 0.000 0.245 402 G HA3 -0.228 3.732 3.960 0.000 0.000 0.245 402 G C -0.648 174.285 174.900 0.055 0.000 1.195 402 G CA 0.067 45.212 45.100 0.074 0.000 0.953 402 G HN 0.352 nan 8.290 nan 0.000 0.566 403 D N -0.067 120.356 120.400 0.038 0.000 2.781 403 D HA 0.640 5.280 4.640 0.000 0.000 0.295 403 D C 0.721 177.041 176.300 0.033 0.000 1.143 403 D CA 0.422 54.441 54.000 0.031 0.000 1.076 403 D CB 1.280 42.085 40.800 0.009 0.000 1.444 403 D HN 2.260 nan 8.370 nan 0.000 0.567 404 G N -1.216 107.598 108.800 0.024 0.000 2.418 404 G HA2 0.173 4.133 3.960 0.000 0.000 0.206 404 G HA3 0.173 4.133 3.960 0.000 0.000 0.206 404 G C 0.361 175.284 174.900 0.037 0.000 1.202 404 G CA 0.232 45.346 45.100 0.022 0.000 1.061 404 G HN 0.868 nan 8.290 nan 0.000 0.563 405 G N -0.533 108.295 108.800 0.046 0.000 3.048 405 G HA2 0.464 4.424 3.960 0.000 0.000 0.151 405 G HA3 0.464 4.424 3.960 0.000 0.000 0.151 405 G C -0.695 174.239 174.900 0.057 0.000 1.803 405 G CA 0.985 46.112 45.100 0.044 0.000 1.047 405 G HN 0.786 nan 8.290 nan 0.000 0.513 406 D N -0.561 119.868 120.400 0.047 0.000 2.471 406 D HA 0.453 5.093 4.640 0.000 0.000 0.245 406 D C -0.291 176.046 176.300 0.063 0.000 1.116 406 D CA -0.301 53.718 54.000 0.032 0.000 0.853 406 D CB 2.080 42.860 40.800 -0.033 0.000 1.123 406 D HN 0.117 nan 8.370 nan 0.000 0.540 407 V N 2.141 122.149 119.914 0.156 0.000 2.585 407 V HA 0.347 4.467 4.120 0.000 0.000 0.296 407 V C 0.348 176.459 176.094 0.029 0.000 1.035 407 V CA 0.449 62.823 62.300 0.123 0.000 1.084 407 V CB 1.146 33.064 31.823 0.159 0.000 0.953 407 V HN 0.512 nan 8.190 nan 0.000 0.483 408 S N 4.804 120.403 115.700 -0.167 0.000 2.619 408 S HA 0.647 5.117 4.470 0.000 0.000 0.280 408 S C -0.917 173.507 174.600 -0.294 0.000 1.150 408 S CA -0.606 57.499 58.200 -0.159 0.000 0.978 408 S CB 0.559 63.739 63.200 -0.034 0.000 1.041 408 S HN 0.368 nan 8.310 nan 0.000 0.485 409 F N 2.811 122.838 119.950 0.128 0.000 2.427 409 F HA 0.614 5.141 4.527 0.000 0.000 0.352 409 F C 1.042 176.892 175.800 0.083 0.000 1.100 409 F CA -0.014 58.039 58.000 0.088 0.000 1.191 409 F CB 1.443 40.486 39.000 0.071 0.000 1.128 409 F HN 0.439 nan 8.300 nan 0.000 0.533 410 S N 0.817 116.626 115.700 0.182 0.000 2.556 410 S HA 0.307 4.777 4.470 0.000 0.000 0.271 410 S C 0.527 175.202 174.600 0.126 0.000 1.135 410 S CA -0.621 57.661 58.200 0.136 0.000 0.858 410 S CB 1.540 64.793 63.200 0.088 0.000 1.114 410 S HN 0.633 nan 8.310 nan 0.000 0.468 411 T N 2.894 117.511 114.554 0.105 0.000 2.881 411 T HA -0.090 4.260 4.350 0.000 0.000 0.270 411 T C 1.862 176.609 174.700 0.077 0.000 1.068 411 T CA 1.354 63.507 62.100 0.087 0.000 1.131 411 T CB -0.265 68.645 68.868 0.069 0.000 0.871 411 T HN 0.617 nan 8.240 nan 0.000 0.479 412 R N 1.331 121.875 120.500 0.073 0.000 2.148 412 R HA 0.107 4.447 4.340 0.000 0.000 0.227 412 R C 0.814 177.157 176.300 0.072 0.000 1.103 412 R CA 1.154 57.293 56.100 0.064 0.000 0.983 412 R CB -0.118 30.215 30.300 0.055 0.000 0.874 412 R HN 0.441 nan 8.270 nan 0.000 0.451 413 G N -0.831 108.020 108.800 0.084 0.000 2.335 413 G HA2 -0.133 3.827 3.960 0.000 0.000 0.592 413 G HA3 -0.133 3.827 3.960 0.000 0.000 0.592 413 G C -1.071 173.875 174.900 0.077 0.000 1.442 413 G CA -0.569 44.587 45.100 0.093 0.000 0.976 413 G HN 0.034 nan 8.290 nan 0.000 0.652 414 T N 2.611 117.209 114.554 0.073 0.000 2.759 414 T HA 0.310 4.660 4.350 0.000 0.000 0.273 414 T C 0.699 175.411 174.700 0.020 0.000 0.938 414 T CA 0.272 62.354 62.100 -0.030 0.000 1.197 414 T CB 0.560 69.378 68.868 -0.084 0.000 0.887 414 T HN 0.563 nan 8.240 nan 0.000 0.540 415 Q N 3.276 123.067 119.800 -0.016 0.000 2.286 415 Q HA 0.057 4.397 4.340 0.000 0.000 0.290 415 Q C 1.110 177.153 176.000 0.072 0.000 1.049 415 Q CA 0.533 56.353 55.803 0.028 0.000 0.923 415 Q CB -0.167 28.576 28.738 0.009 0.000 1.183 415 Q HN 0.672 nan 8.270 nan 0.000 0.383 416 N N 0.637 119.392 118.700 0.092 0.000 2.741 416 N HA -0.230 4.510 4.740 0.000 0.000 0.250 416 N C -1.281 174.351 175.510 0.203 0.000 1.115 416 N CA 0.450 53.567 53.050 0.112 0.000 0.724 416 N CB -0.706 37.836 38.487 0.092 0.000 1.090 416 N HN 0.617 nan 8.380 nan 0.000 0.558 417 W N 2.434 123.730 121.300 -0.007 0.000 2.393 417 W HA 0.268 4.928 4.660 0.000 0.000 0.315 417 W C -0.170 176.361 176.519 0.021 0.000 1.009 417 W CA -0.123 57.227 57.345 0.008 0.000 1.313 417 W CB 0.991 30.450 29.460 -0.002 0.000 1.269 417 W HN -0.045 nan 8.180 nan 0.000 0.420 418 T N 0.806 115.128 114.554 -0.386 0.000 2.945 418 T HA 0.238 4.588 4.350 0.000 0.000 0.286 418 T C 0.727 175.150 174.700 -0.462 0.000 1.025 418 T CA -0.773 61.145 62.100 -0.302 0.000 1.039 418 T CB 2.261 71.008 68.868 -0.200 0.000 1.068 418 T HN 0.150 nan 8.240 nan 0.000 0.497 419 V N 1.047 120.823 119.914 -0.230 0.000 2.720 419 V HA -0.111 4.009 4.120 0.000 0.000 0.256 419 V C 2.458 178.421 176.094 -0.219 0.000 1.082 419 V CA 1.758 63.948 62.300 -0.184 0.000 1.101 419 V CB -1.032 30.747 31.823 -0.072 0.000 0.693 419 V HN 0.856 nan 8.190 nan 0.000 0.479 420 E N 0.021 120.091 120.200 -0.217 0.000 2.007 420 E HA -0.174 4.176 4.350 0.000 0.000 0.194 420 E C 2.495 178.942 176.600 -0.255 0.000 0.999 420 E CA 1.217 57.509 56.400 -0.180 0.000 0.811 420 E CB -0.319 29.297 29.700 -0.140 0.000 0.762 420 E HN 0.327 nan 8.360 nan 0.000 0.450 421 R N 0.087 120.342 120.500 -0.407 0.000 2.103 421 R HA -0.193 4.147 4.340 0.000 0.000 0.242 421 R C 2.371 178.320 176.300 -0.584 0.000 1.142 421 R CA 1.181 56.956 56.100 -0.542 0.000 0.960 421 R CB -0.689 29.075 30.300 -0.894 0.000 0.858 421 R HN 0.182 nan 8.270 nan 0.000 0.439 422 L N 1.070 121.881 121.223 -0.687 0.000 1.989 422 L HA -0.197 4.143 4.340 0.000 0.000 0.211 422 L C 2.024 178.874 176.870 -0.033 0.000 1.071 422 L CA 1.743 56.431 54.840 -0.252 0.000 0.749 422 L CB -0.705 41.306 42.059 -0.081 0.000 0.890 422 L HN 0.069 nan 8.230 nan 0.000 0.431 423 L N -0.723 120.457 121.223 -0.071 0.000 2.127 423 L HA -0.203 4.137 4.340 0.000 0.000 0.211 423 L C 2.622 179.523 176.870 0.051 0.000 1.089 423 L CA 1.454 56.298 54.840 0.006 0.000 0.757 423 L CB -1.735 40.306 42.059 -0.028 0.000 0.899 423 L HN 0.392 nan 8.230 nan 0.000 0.434 424 Q N -0.616 119.179 119.800 -0.008 0.000 2.049 424 Q HA 0.069 4.409 4.340 0.000 0.000 0.198 424 Q C 2.388 178.415 176.000 0.044 0.000 0.971 424 Q CA 1.625 57.433 55.803 0.009 0.000 0.833 424 Q CB -0.626 28.096 28.738 -0.027 0.000 0.896 424 Q HN 0.451 nan 8.270 nan 0.000 0.434 425 A N -0.576 122.283 122.820 0.065 0.000 2.067 425 A HA -0.189 4.131 4.320 0.000 0.000 0.219 425 A C 1.813 179.453 177.584 0.093 0.000 1.158 425 A CA 1.699 53.808 52.037 0.119 0.000 0.661 425 A CB -0.579 18.570 19.000 0.250 0.000 0.801 425 A HN 0.502 nan 8.150 nan 0.000 0.452 426 H N -0.381 118.704 119.070 0.026 0.000 2.384 426 H HA 0.086 4.642 4.556 0.000 0.000 0.300 426 H C 2.199 177.534 175.328 0.012 0.000 1.057 426 H CA 1.560 57.617 56.048 0.014 0.000 1.370 426 H CB -0.027 29.795 29.762 0.099 0.000 1.417 426 H HN 0.405 nan 8.280 nan 0.000 0.527 427 R N 0.129 120.668 120.500 0.066 0.000 2.096 427 R HA -0.114 4.226 4.340 0.000 0.000 0.235 427 R C 2.432 178.715 176.300 -0.028 0.000 1.127 427 R CA 1.680 57.784 56.100 0.005 0.000 0.968 427 R CB -0.146 30.183 30.300 0.049 0.000 0.861 427 R HN 0.536 nan 8.270 nan 0.000 0.440 428 Q N 0.594 120.389 119.800 -0.008 0.000 2.084 428 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 428 Q C 2.240 178.237 176.000 -0.006 0.000 0.978 428 Q CA 1.266 57.072 55.803 0.005 0.000 0.844 428 Q CB -0.146 28.610 28.738 0.029 0.000 0.898 428 Q HN 0.363 nan 8.270 nan 0.000 0.426 429 L N 0.670 121.846 121.223 -0.080 0.000 2.083 429 L HA -0.177 4.163 4.340 0.000 0.000 0.209 429 L C 2.285 179.149 176.870 -0.011 0.000 1.083 429 L CA 1.025 55.801 54.840 -0.106 0.000 0.752 429 L CB -0.412 41.385 42.059 -0.437 0.000 0.899 429 L HN 0.280 nan 8.230 nan 0.000 0.433 430 E N 0.131 120.268 120.200 -0.105 0.000 2.204 430 E HA -0.210 4.140 4.350 0.000 0.000 0.194 430 E C 1.748 178.344 176.600 -0.007 0.000 0.989 430 E CA 0.907 57.269 56.400 -0.064 0.000 0.824 430 E CB 0.052 29.670 29.700 -0.137 0.000 0.756 430 E HN 0.567 nan 8.360 nan 0.000 0.477 431 E N -0.026 120.176 120.200 0.003 0.000 2.481 431 E HA -0.023 4.327 4.350 0.000 0.000 0.195 431 E C 1.189 177.814 176.600 0.040 0.000 1.047 431 E CA 0.130 56.541 56.400 0.018 0.000 0.867 431 E CB 0.376 30.085 29.700 0.016 0.000 0.858 431 E HN -0.081 nan 8.360 nan 0.000 0.513 432 R N -0.618 119.929 120.500 0.078 0.000 2.577 432 R HA 0.153 4.493 4.340 0.000 0.000 0.344 432 R C 0.725 177.089 176.300 0.107 0.000 1.037 432 R CA 0.368 56.542 56.100 0.123 0.000 1.102 432 R CB 0.936 31.356 30.300 0.199 0.000 1.313 432 R HN 0.253 nan 8.270 nan 0.000 0.561 433 G N 0.397 109.218 108.800 0.035 0.000 2.176 433 G HA2 -0.319 3.641 3.960 0.000 0.000 0.253 433 G HA3 -0.319 3.641 3.960 0.000 0.000 0.253 433 G C -0.167 174.624 174.900 -0.182 0.000 0.979 433 G CA -0.058 44.994 45.100 -0.079 0.000 0.641 433 G HN 0.296 nan 8.290 nan 0.000 0.530 434 Y N 0.173 120.473 120.300 -0.000 0.000 2.309 434 Y HA 0.471 5.021 4.550 0.000 0.000 0.327 434 Y C 0.871 176.853 175.900 0.137 0.000 1.172 434 Y CA 0.045 58.180 58.100 0.057 0.000 1.280 434 Y CB 1.689 40.170 38.460 0.036 0.000 1.234 434 Y HN 0.541 nan 8.280 nan 0.000 0.512 435 V N 1.347 121.416 119.914 0.259 0.000 2.638 435 V HA 0.427 4.547 4.120 0.000 0.000 0.306 435 V C -0.789 175.354 176.094 0.082 0.000 1.052 435 V CA -1.463 60.954 62.300 0.195 0.000 0.885 435 V CB 1.302 33.135 31.823 0.017 0.000 0.999 435 V HN 0.618 nan 8.190 nan 0.000 0.424 436 F N 5.420 125.261 119.950 -0.183 0.000 2.578 436 F HA 0.451 4.978 4.527 0.000 0.000 0.381 436 F C 0.979 176.610 175.800 -0.280 0.000 1.069 436 F CA 0.553 58.205 58.000 -0.580 0.000 1.231 436 F CB 1.392 40.153 39.000 -0.398 0.000 1.086 436 F HN 0.542 nan 8.300 nan 0.000 0.564 437 V N 2.982 122.315 119.914 -0.969 0.000 3.477 437 V HA 0.731 4.851 4.120 0.000 0.000 0.297 437 V C 0.689 176.359 176.094 -0.706 0.000 1.433 437 V CA 0.363 62.314 62.300 -0.581 0.000 1.052 437 V CB -0.498 31.238 31.823 -0.146 0.000 0.895 437 V HN 1.336 nan 8.190 nan 0.000 0.438 438 G N -0.650 107.256 108.800 -1.491 0.000 2.362 438 G HA2 0.285 4.245 3.960 0.000 0.000 0.288 438 G HA3 0.285 4.245 3.960 0.000 0.000 0.288 438 G C -1.744 172.772 174.900 -0.640 0.000 1.305 438 G CA -0.672 43.989 45.100 -0.732 0.000 0.910 438 G HN 0.119 nan 8.290 nan 0.000 0.518 439 Y N -0.385 119.888 120.300 -0.044 0.000 2.534 439 Y HA 0.751 5.301 4.550 0.000 0.000 0.329 439 Y C 0.346 176.256 175.900 0.017 0.000 1.154 439 Y CA -0.425 57.710 58.100 0.059 0.000 1.192 439 Y CB 2.132 40.674 38.460 0.137 0.000 1.275 439 Y HN 0.818 nan 8.280 nan 0.000 0.491 440 H N -0.043 119.088 119.070 0.102 0.000 3.013 440 H HA 0.562 5.118 4.556 0.000 0.000 0.326 440 H C -0.588 174.710 175.328 -0.050 0.000 0.973 440 H CA -0.753 55.235 56.048 -0.100 0.000 1.369 440 H CB 0.836 30.461 29.762 -0.228 0.000 1.598 440 H HN 0.839 nan 8.280 nan 0.000 0.518 441 G N 3.238 111.741 108.800 -0.494 0.000 2.332 441 G HA2 0.483 4.443 3.960 0.000 0.000 0.310 441 G HA3 0.483 4.443 3.960 0.000 0.000 0.310 441 G C -0.665 173.943 174.900 -0.487 0.000 1.123 441 G CA -0.128 44.783 45.100 -0.315 0.000 0.873 441 G HN 0.671 nan 8.290 nan 0.000 0.460 442 T N 0.405 114.778 114.554 -0.301 0.000 2.671 442 T HA 0.634 4.984 4.350 0.000 0.000 0.300 442 T C -0.882 173.739 174.700 -0.132 0.000 1.238 442 T CA -0.674 61.292 62.100 -0.224 0.000 1.020 442 T CB 0.709 69.397 68.868 -0.300 0.000 1.503 442 T HN 0.582 nan 8.240 nan 0.000 0.497 443 F N 1.072 120.989 119.950 -0.054 0.000 2.370 443 F HA 0.585 5.112 4.527 0.000 0.000 0.319 443 F C 1.610 177.374 175.800 -0.060 0.000 1.129 443 F CA -1.170 56.803 58.000 -0.044 0.000 1.109 443 F CB -0.240 38.748 39.000 -0.019 0.000 1.262 443 F HN 0.478 nan 8.300 nan 0.000 0.534 444 L N 0.340 121.655 121.223 0.154 0.000 1.991 444 L HA -0.254 4.086 4.340 0.000 0.000 0.221 444 L C 2.640 179.504 176.870 -0.011 0.000 1.079 444 L CA 2.219 57.103 54.840 0.073 0.000 0.778 444 L CB -0.784 41.386 42.059 0.184 0.000 0.893 444 L HN 0.799 nan 8.230 nan 0.000 0.437 445 E N 0.469 120.758 120.200 0.148 0.000 2.347 445 E HA -0.114 4.236 4.350 0.000 0.000 0.196 445 E C 2.005 178.538 176.600 -0.112 0.000 1.008 445 E CA 1.107 57.562 56.400 0.092 0.000 0.852 445 E CB -0.156 29.672 29.700 0.213 0.000 0.783 445 E HN 0.486 nan 8.360 nan 0.000 0.505 446 A N 1.705 124.205 122.820 -0.534 0.000 1.970 446 A HA 0.247 4.567 4.320 0.000 0.000 0.216 446 A C 2.441 179.732 177.584 -0.489 0.000 1.170 446 A CA 1.341 52.961 52.037 -0.696 0.000 0.645 446 A CB -0.386 17.703 19.000 -1.518 0.000 0.816 446 A HN 0.339 nan 8.150 nan 0.000 0.447 447 A N -0.574 121.881 122.820 -0.608 0.000 1.898 447 A HA -0.127 4.193 4.320 0.000 0.000 0.216 447 A C 2.139 179.221 177.584 -0.837 0.000 1.181 447 A CA 2.002 53.542 52.037 -0.829 0.000 0.620 447 A CB -0.526 17.682 19.000 -1.319 0.000 0.819 447 A HN 0.504 nan 8.150 nan 0.000 0.442 448 Q N 0.803 120.276 119.800 -0.544 0.000 2.045 448 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 448 Q C 2.253 178.313 176.000 0.099 0.000 0.991 448 Q CA 2.852 58.692 55.803 0.061 0.000 0.851 448 Q CB -0.921 27.937 28.738 0.200 0.000 0.911 448 Q HN 0.554 nan 8.270 nan 0.000 0.418 449 S N -0.793 114.903 115.700 -0.006 0.000 2.359 449 S HA -0.155 4.315 4.470 0.000 0.000 0.222 449 S C 2.001 176.586 174.600 -0.024 0.000 1.038 449 S CA 1.599 59.808 58.200 0.015 0.000 1.051 449 S CB -0.543 62.649 63.200 -0.014 0.000 0.944 449 S HN 0.503 nan 8.310 nan 0.000 0.433 450 I N 1.022 121.534 120.570 -0.097 0.000 2.163 450 I HA -0.156 4.014 4.170 0.000 0.000 0.243 450 I C 2.355 178.388 176.117 -0.139 0.000 1.085 450 I CA 1.368 62.604 61.300 -0.107 0.000 1.347 450 I CB -0.441 37.504 38.000 -0.092 0.000 1.044 450 I HN 0.255 nan 8.210 nan 0.000 0.408 451 V N -0.011 119.765 119.914 -0.230 0.000 2.379 451 V HA -0.214 3.906 4.120 0.000 0.000 0.245 451 V C 1.881 177.701 176.094 -0.456 0.000 1.044 451 V CA 1.795 63.863 62.300 -0.387 0.000 1.036 451 V CB -0.496 31.001 31.823 -0.543 0.000 0.664 451 V HN 0.251 nan 8.190 nan 0.000 0.453 452 F N 0.259 120.264 119.950 0.092 0.000 2.717 452 F HA 0.372 4.899 4.527 0.000 0.000 0.295 452 F C 2.031 177.864 175.800 0.055 0.000 1.117 452 F CA 0.642 58.693 58.000 0.086 0.000 1.361 452 F CB -0.320 38.738 39.000 0.097 0.000 1.112 452 F HN 0.158 nan 8.300 nan 0.000 0.594 453 G N -0.976 107.906 108.800 0.137 0.000 2.748 453 G HA2 0.454 4.414 3.960 0.000 0.000 0.204 453 G HA3 0.454 4.414 3.960 0.000 0.000 0.204 453 G C 0.600 175.517 174.900 0.028 0.000 1.095 453 G CA 0.338 45.489 45.100 0.085 0.000 0.775 453 G HN 0.560 nan 8.290 nan 0.000 0.531 454 G N -1.095 107.697 108.800 -0.014 0.000 2.629 454 G HA2 0.088 4.048 3.960 0.000 0.000 0.686 454 G HA3 0.088 4.048 3.960 0.000 0.000 0.686 454 G C -0.718 174.124 174.900 -0.096 0.000 1.232 454 G CA -0.486 44.581 45.100 -0.054 0.000 0.803 454 G HN 0.732 nan 8.290 nan 0.000 0.638 455 V N 2.137 121.957 119.914 -0.156 0.000 2.455 455 V HA 0.562 4.682 4.120 0.000 0.000 0.273 455 V C 0.939 176.954 176.094 -0.132 0.000 1.045 455 V CA 0.237 62.406 62.300 -0.219 0.000 0.976 455 V CB 0.769 32.320 31.823 -0.453 0.000 0.993 455 V HN 0.755 nan 8.190 nan 0.000 0.475 456 R N 3.145 123.560 120.500 -0.142 0.000 2.795 456 R HA 0.667 5.007 4.340 0.000 0.000 0.275 456 R C 0.775 176.741 176.300 -0.556 0.000 0.981 456 R CA -0.347 55.614 56.100 -0.231 0.000 0.917 456 R CB 1.900 32.105 30.300 -0.158 0.000 1.202 456 R HN 0.634 nan 8.270 nan 0.000 0.469 457 A N 1.529 123.880 122.820 -0.782 0.000 1.930 457 A HA 0.079 4.399 4.320 0.000 0.000 0.215 457 A C 0.212 177.288 177.584 -0.847 0.000 1.176 457 A CA 0.894 52.096 52.037 -1.391 0.000 0.632 457 A CB -0.088 18.145 19.000 -1.279 0.000 0.819 457 A HN 0.736 nan 8.150 nan 0.000 0.445 458 R N -1.921 118.318 120.500 -0.435 0.000 1.018 458 R HA -0.092 4.248 4.340 0.000 0.000 0.429 458 R C -0.083 176.101 176.300 -0.193 0.000 1.320 458 R CA 0.591 56.552 56.100 -0.232 0.000 0.762 458 R CB -1.373 28.831 30.300 -0.160 0.000 2.713 458 R HN 0.311 nan 8.270 nan 0.000 0.517 459 S N 2.105 117.730 115.700 -0.124 0.000 2.881 459 S HA -0.027 4.443 4.470 0.000 0.000 0.228 459 S C 0.313 174.876 174.600 -0.062 0.000 0.965 459 S CA 0.596 58.741 58.200 -0.093 0.000 0.998 459 S CB 0.072 63.232 63.200 -0.067 0.000 0.795 459 S HN 0.368 nan 8.310 nan 0.000 0.518 460 Q N 0.386 120.152 119.800 -0.056 0.000 2.399 460 Q HA 0.252 4.592 4.340 0.000 0.000 0.276 460 Q C -0.934 175.062 176.000 -0.006 0.000 1.098 460 Q CA -0.537 55.253 55.803 -0.022 0.000 0.827 460 Q CB 0.940 29.674 28.738 -0.006 0.000 1.386 460 Q HN 0.145 nan 8.270 nan 0.000 0.443 461 D N 2.181 122.590 120.400 0.014 0.000 2.746 461 D HA -0.168 4.472 4.640 0.000 0.000 0.236 461 D C 0.793 177.116 176.300 0.038 0.000 1.129 461 D CA 0.256 54.279 54.000 0.038 0.000 0.691 461 D CB -0.229 40.612 40.800 0.069 0.000 1.077 461 D HN 0.504 nan 8.370 nan 0.000 0.432 462 L N 0.239 121.471 121.223 0.014 0.000 2.261 462 L HA -0.132 4.208 4.340 0.000 0.000 0.216 462 L C 1.747 178.634 176.870 0.028 0.000 1.114 462 L CA 1.695 56.542 54.840 0.011 0.000 0.777 462 L CB -0.335 41.720 42.059 -0.008 0.000 0.910 462 L HN 0.127 nan 8.230 nan 0.000 0.440 463 D N -0.776 119.641 120.400 0.029 0.000 2.440 463 D HA 0.169 4.809 4.640 0.000 0.000 0.216 463 D C 0.797 177.116 176.300 0.031 0.000 1.150 463 D CA 0.056 54.070 54.000 0.024 0.000 0.832 463 D CB 0.646 41.452 40.800 0.009 0.000 0.992 463 D HN 0.093 nan 8.370 nan 0.000 0.502 464 A N 1.598 124.455 122.820 0.061 0.000 2.545 464 A HA -0.010 4.310 4.320 0.000 0.000 0.253 464 A C 1.664 179.282 177.584 0.057 0.000 1.074 464 A CA -0.188 51.898 52.037 0.082 0.000 0.760 464 A CB 0.071 19.150 19.000 0.132 0.000 1.005 464 A HN 0.041 nan 8.150 nan 0.000 0.506 465 I N 1.215 121.782 120.570 -0.006 0.000 2.145 465 I HA -0.252 3.918 4.170 0.000 0.000 0.244 465 I C 1.320 177.289 176.117 -0.246 0.000 1.075 465 I CA 1.759 62.960 61.300 -0.166 0.000 1.332 465 I CB -0.634 37.216 38.000 -0.250 0.000 1.033 465 I HN 0.909 nan 8.210 nan 0.000 0.410 466 W N 2.195 123.528 121.300 0.054 0.000 3.151 466 W HA 0.158 4.818 4.660 0.000 0.000 0.424 466 W C 0.905 177.460 176.519 0.060 0.000 1.012 466 W CA -0.751 56.618 57.345 0.041 0.000 2.018 466 W CB -0.145 29.354 29.460 0.064 0.000 1.087 466 W HN 0.058 nan 8.180 nan 0.000 0.740 467 R N 0.747 121.390 120.500 0.238 0.000 2.537 467 R HA 0.631 4.971 4.340 0.000 0.000 0.280 467 R C 0.365 176.733 176.300 0.113 0.000 1.058 467 R CA 0.415 56.684 56.100 0.280 0.000 1.057 467 R CB 0.540 31.047 30.300 0.345 0.000 0.973 467 R HN 0.068 nan 8.270 nan 0.000 0.438 468 G N 1.600 110.334 108.800 -0.109 0.000 2.349 468 G HA2 0.319 4.279 3.960 0.000 0.000 0.294 468 G HA3 0.319 4.279 3.960 0.000 0.000 0.294 468 G C -2.160 172.196 174.900 -0.907 0.000 1.380 468 G CA -0.922 43.783 45.100 -0.658 0.000 0.811 468 G HN 0.480 nan 8.290 nan 0.000 0.519 469 F N 1.193 120.440 119.950 -1.172 0.000 2.402 469 F HA 0.732 5.259 4.527 -0.000 0.000 0.355 469 F C -0.867 174.656 175.800 -0.462 0.000 1.123 469 F CA -1.316 56.145 58.000 -0.898 0.000 1.021 469 F CB 0.961 39.362 39.000 -0.998 0.000 1.160 469 F HN 0.389 nan 8.300 nan 0.000 0.451 470 Y N 6.882 126.877 120.300 -0.509 0.000 2.304 470 Y HA 0.525 5.075 4.550 0.000 0.000 0.328 470 Y C 0.466 176.136 175.900 -0.383 0.000 1.123 470 Y CA -0.199 57.673 58.100 -0.380 0.000 1.218 470 Y CB 0.882 39.141 38.460 -0.334 0.000 1.207 470 Y HN 0.549 nan 8.280 nan 0.000 0.495 471 I N -0.202 120.312 120.570 -0.094 0.000 3.264 471 I HA 1.044 5.215 4.170 0.000 0.000 0.315 471 I C -1.371 174.739 176.117 -0.012 0.000 1.154 471 I CA -1.451 59.809 61.300 -0.067 0.000 0.962 471 I CB 2.427 40.377 38.000 -0.083 0.000 1.265 471 I HN 0.503 nan 8.210 nan 0.000 0.463 472 A N 0.859 123.706 122.820 0.044 0.000 2.488 472 A HA 0.678 4.998 4.320 0.000 0.000 0.298 472 A C 0.407 178.108 177.584 0.194 0.000 1.044 472 A CA -0.105 51.989 52.037 0.095 0.000 0.693 472 A CB 1.188 20.246 19.000 0.096 0.000 1.272 472 A HN 1.140 nan 8.150 nan 0.000 0.402 473 G N 0.971 109.870 108.800 0.165 0.000 2.491 473 G HA2 -0.044 3.916 3.960 0.000 0.000 0.218 473 G HA3 -0.044 3.916 3.960 0.000 0.000 0.218 473 G C 0.234 175.349 174.900 0.359 0.000 1.180 473 G CA 1.396 46.642 45.100 0.244 0.000 0.774 473 G HN 0.940 nan 8.290 nan 0.000 0.562 474 D N 0.472 120.994 120.400 0.204 0.000 2.249 474 D HA 0.298 4.938 4.640 0.000 0.000 0.246 474 D C -1.731 174.561 176.300 -0.014 0.000 1.114 474 D CA -2.667 51.395 54.000 0.103 0.000 0.854 474 D CB 1.669 42.498 40.800 0.047 0.000 1.132 474 D HN 0.109 nan 8.370 nan 0.000 0.461 475 P HA -0.154 nan 4.420 nan 0.000 0.225 475 P C 1.107 178.340 177.300 -0.111 0.000 1.148 475 P CA 0.806 63.646 63.100 -0.434 0.000 0.779 475 P CB 0.210 31.410 31.700 -0.834 0.000 0.780 476 A N 0.744 123.511 122.820 -0.088 0.000 1.865 476 A HA -0.174 4.146 4.320 0.000 0.000 0.217 476 A C 2.371 179.987 177.584 0.053 0.000 1.191 476 A CA 1.420 53.429 52.037 -0.047 0.000 0.623 476 A CB -1.622 17.348 19.000 -0.050 0.000 0.826 476 A HN 0.199 nan 8.150 nan 0.000 0.444 477 L N -0.990 120.271 121.223 0.063 0.000 2.027 477 L HA -0.127 4.213 4.340 0.000 0.000 0.206 477 L C 2.989 179.978 176.870 0.199 0.000 1.074 477 L CA 1.370 56.279 54.840 0.116 0.000 0.745 477 L CB -0.539 41.582 42.059 0.104 0.000 0.898 477 L HN 0.439 nan 8.230 nan 0.000 0.433 478 A N -0.742 122.167 122.820 0.149 0.000 1.917 478 A HA -0.348 3.972 4.320 0.000 0.000 0.219 478 A C 2.106 179.825 177.584 0.224 0.000 1.182 478 A CA 1.931 54.057 52.037 0.147 0.000 0.633 478 A CB -1.229 17.830 19.000 0.099 0.000 0.819 478 A HN 0.615 nan 8.150 nan 0.000 0.448 479 Y N 1.064 121.383 120.300 0.032 0.000 2.298 479 Y HA -0.150 4.400 4.550 0.000 0.000 0.287 479 Y C 2.316 178.214 175.900 -0.003 0.000 1.164 479 Y CA 1.101 59.203 58.100 0.003 0.000 1.229 479 Y CB -0.600 37.836 38.460 -0.040 0.000 0.977 479 Y HN 0.272 nan 8.280 nan 0.000 0.538 480 G N -1.373 107.489 108.800 0.104 0.000 2.527 480 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 480 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 480 G C -0.354 174.204 174.900 -0.571 0.000 1.117 480 G CA 0.414 45.378 45.100 -0.227 0.000 0.759 480 G HN 0.371 nan 8.290 nan 0.000 0.556 481 Y N -0.385 119.823 120.300 -0.154 0.000 2.364 481 Y HA 0.640 5.190 4.550 0.000 0.000 0.340 481 Y C 0.173 175.963 175.900 -0.183 0.000 0.975 481 Y CA -1.159 56.844 58.100 -0.160 0.000 1.089 481 Y CB 2.119 40.470 38.460 -0.183 0.000 1.192 481 Y HN 0.221 nan 8.280 nan 0.000 0.454 482 A N 3.015 125.833 122.820 -0.004 0.000 1.818 482 A HA 0.426 4.746 4.320 0.000 0.000 0.267 482 A C -0.577 177.016 177.584 0.015 0.000 0.972 482 A CA -0.654 51.380 52.037 -0.005 0.000 0.890 482 A CB -0.145 18.774 19.000 -0.135 0.000 0.973 482 A HN 0.842 nan 8.150 nan 0.000 0.332 494 R N 2.156 122.642 120.500 -0.023 0.000 2.648 494 R HA 0.405 4.745 4.340 0.000 0.000 0.341 494 R C -0.859 175.450 176.300 0.014 0.000 1.154 494 R CA 0.109 56.207 56.100 -0.003 0.000 1.228 494 R CB -0.257 30.044 30.300 0.001 0.000 1.311 494 R HN 0.601 nan 8.270 nan 0.000 0.659 495 N N -1.015 117.686 118.700 0.003 0.000 4.145 495 N HA -0.157 4.583 4.740 0.000 0.000 0.312 495 N C -0.529 175.004 175.510 0.039 0.000 2.209 495 N CA 0.492 53.545 53.050 0.006 0.000 2.838 495 N CB 0.025 38.530 38.487 0.030 0.000 0.342 495 N HN 0.471 nan 8.380 nan 0.000 0.637 496 G N 1.365 110.167 108.800 0.003 0.000 2.990 496 G HA2 0.914 4.874 3.960 0.000 0.000 0.208 496 G HA3 0.914 4.874 3.960 0.000 0.000 0.208 496 G C -1.073 173.842 174.900 0.026 0.000 1.334 496 G CA 0.155 45.273 45.100 0.031 0.000 1.024 496 G HN 0.803 nan 8.290 nan 0.000 0.574 497 A N -1.208 121.613 122.820 0.001 0.000 2.515 497 A HA 0.742 5.062 4.320 0.000 0.000 0.298 497 A C -1.212 176.384 177.584 0.020 0.000 1.059 497 A CA -0.507 51.565 52.037 0.059 0.000 0.698 497 A CB 1.398 20.483 19.000 0.141 0.000 1.289 497 A HN 0.564 nan 8.150 nan 0.000 0.404 498 L N 1.524 122.809 121.223 0.102 0.000 2.322 498 L HA 0.656 4.996 4.340 0.000 0.000 0.279 498 L C -0.825 176.162 176.870 0.195 0.000 1.036 498 L CA -0.428 54.498 54.840 0.144 0.000 0.807 498 L CB 1.462 43.641 42.059 0.201 0.000 1.226 498 L HN 0.644 nan 8.230 nan 0.000 0.433 499 L N 3.078 124.431 121.223 0.216 0.000 2.354 499 L HA 0.620 4.960 4.340 0.000 0.000 0.264 499 L C -0.691 176.317 176.870 0.231 0.000 1.008 499 L CA -0.880 54.075 54.840 0.192 0.000 0.819 499 L CB 2.192 44.334 42.059 0.138 0.000 1.339 499 L HN 0.549 nan 8.230 nan 0.000 0.420 500 R N 1.234 121.839 120.500 0.174 0.000 2.393 500 R HA 0.679 5.019 4.340 0.000 0.000 0.310 500 R C -1.267 175.041 176.300 0.012 0.000 0.968 500 R CA -0.841 55.302 56.100 0.072 0.000 0.867 500 R CB 1.773 32.228 30.300 0.258 0.000 1.124 500 R HN 0.225 nan 8.270 nan 0.000 0.450 501 V N 3.869 123.632 119.914 -0.251 0.000 2.384 501 V HA 0.300 4.420 4.120 0.000 0.000 0.287 501 V C -0.918 174.922 176.094 -0.424 0.000 1.020 501 V CA -0.769 61.414 62.300 -0.196 0.000 0.850 501 V CB 0.621 32.392 31.823 -0.086 0.000 0.987 501 V HN 0.590 nan 8.190 nan 0.000 0.436 502 Y N 3.659 123.937 120.300 -0.037 0.000 2.387 502 Y HA 0.716 5.266 4.550 0.000 0.000 0.336 502 Y C 0.242 176.252 175.900 0.184 0.000 1.067 502 Y CA -0.738 57.402 58.100 0.067 0.000 1.114 502 Y CB 2.158 40.655 38.460 0.063 0.000 1.208 502 Y HN 0.550 nan 8.280 nan 0.000 0.458 503 V N 0.592 120.693 119.914 0.310 0.000 3.040 503 V HA 0.724 4.844 4.120 0.000 0.000 0.312 503 V C -2.916 173.120 176.094 -0.097 0.000 1.115 503 V CA -3.178 59.242 62.300 0.200 0.000 0.998 503 V CB 2.110 33.994 31.823 0.101 0.000 1.042 503 V HN 0.527 nan 8.190 nan 0.000 0.433 504 P HA 0.144 nan 4.420 nan 0.000 0.268 504 P C 0.303 177.411 177.300 -0.320 0.000 1.205 504 P CA -0.126 62.593 63.100 -0.635 0.000 0.771 504 P CB 0.913 32.309 31.700 -0.507 0.000 0.858 505 R N 2.350 122.685 120.500 -0.275 0.000 2.355 505 R HA -0.077 4.263 4.340 0.000 0.000 0.219 505 R C 1.113 177.304 176.300 -0.181 0.000 1.107 505 R CA 1.446 57.426 56.100 -0.199 0.000 1.021 505 R CB -0.379 29.836 30.300 -0.142 0.000 0.852 505 R HN 0.389 nan 8.270 nan 0.000 0.475 506 S N -0.580 115.019 115.700 -0.167 0.000 2.478 506 S HA -0.038 4.432 4.470 0.000 0.000 0.222 506 S C 1.586 176.128 174.600 -0.097 0.000 1.008 506 S CA 0.652 58.781 58.200 -0.118 0.000 0.928 506 S CB 0.542 63.686 63.200 -0.094 0.000 0.781 506 S HN 0.497 nan 8.310 nan 0.000 0.518 507 S N 2.141 117.780 115.700 -0.101 0.000 2.527 507 S HA 0.214 4.684 4.470 0.000 0.000 0.222 507 S C 1.608 176.178 174.600 -0.050 0.000 0.985 507 S CA 0.024 58.212 58.200 -0.021 0.000 0.921 507 S CB -0.651 62.583 63.200 0.056 0.000 0.772 507 S HN 0.357 nan 8.310 nan 0.000 0.529 508 L N 1.175 122.239 121.223 -0.265 0.000 2.129 508 L HA -0.068 4.272 4.340 0.000 0.000 0.212 508 L C -0.731 176.009 176.870 -0.216 0.000 1.087 508 L CA 1.186 55.748 54.840 -0.463 0.000 0.757 508 L CB -1.923 39.863 42.059 -0.455 0.000 0.896 508 L HN 0.254 nan 8.230 nan 0.000 0.434 509 P HA -0.120 nan 4.420 nan 0.000 0.222 509 P C 1.265 178.448 177.300 -0.196 0.000 1.147 509 P CA 1.400 64.424 63.100 -0.126 0.000 0.790 509 P CB -0.068 31.593 31.700 -0.066 0.000 0.780 510 G N -2.199 106.556 108.800 -0.074 0.000 3.314 510 G HA2 0.046 4.006 3.960 0.000 0.000 0.238 510 G HA3 0.046 4.006 3.960 0.000 0.000 0.238 510 G C -0.268 174.532 174.900 -0.167 0.000 1.184 510 G CA -0.076 44.971 45.100 -0.089 0.000 0.806 510 G HN 0.092 nan 8.290 nan 0.000 0.536 511 F N 0.838 120.476 119.950 -0.520 0.000 2.404 511 F HA 0.580 5.107 4.527 0.000 0.000 0.354 511 F C -0.232 175.281 175.800 -0.479 0.000 1.122 511 F CA -1.725 56.077 58.000 -0.330 0.000 1.080 511 F CB 0.877 39.763 39.000 -0.189 0.000 1.131 511 F HN 0.013 nan 8.300 nan 0.000 0.471 512 Y N 1.817 122.160 120.300 0.072 0.000 2.602 512 Y HA 0.733 5.283 4.550 0.000 0.000 0.330 512 Y C 0.069 175.988 175.900 0.032 0.000 1.114 512 Y CA -1.238 56.889 58.100 0.044 0.000 1.182 512 Y CB 1.688 40.151 38.460 0.004 0.000 1.305 512 Y HN 0.404 nan 8.280 nan 0.000 0.502 513 R N 0.113 120.723 120.500 0.184 0.000 2.673 513 R HA 0.667 5.007 4.340 0.000 0.000 0.281 513 R C -1.474 174.882 176.300 0.093 0.000 0.991 513 R CA -0.405 55.759 56.100 0.108 0.000 0.896 513 R CB 2.161 32.509 30.300 0.080 0.000 1.201 513 R HN 0.815 nan 8.270 nan 0.000 0.457 514 T N -0.138 114.455 114.554 0.066 0.000 2.883 514 T HA 0.258 4.608 4.350 0.000 0.000 0.296 514 T C 0.632 175.352 174.700 0.034 0.000 1.117 514 T CA -0.260 61.871 62.100 0.051 0.000 1.006 514 T CB 1.570 70.469 68.868 0.053 0.000 1.191 514 T HN 0.672 nan 8.240 nan 0.000 0.508 515 S N 1.898 117.614 115.700 0.027 0.000 2.456 515 S HA 0.264 4.734 4.470 0.000 0.000 0.224 515 S C 1.061 175.667 174.600 0.010 0.000 1.035 515 S CA -0.279 57.932 58.200 0.018 0.000 0.940 515 S CB -0.203 63.008 63.200 0.018 0.000 0.799 515 S HN 0.513 nan 8.310 nan 0.000 0.508 516 L N 3.331 124.563 121.223 0.014 0.000 2.472 516 L HA 0.216 4.556 4.340 0.000 0.000 0.273 516 L C 0.893 177.753 176.870 -0.017 0.000 1.254 516 L CA 0.740 55.583 54.840 0.006 0.000 0.823 516 L CB -0.657 41.416 42.059 0.023 0.000 1.096 516 L HN 0.456 nan 8.230 nan 0.000 0.521 517 T N -0.217 114.312 114.554 -0.041 0.000 2.829 517 T HA 0.532 4.882 4.350 0.000 0.000 0.282 517 T C 0.060 174.650 174.700 -0.184 0.000 0.990 517 T CA -1.062 60.988 62.100 -0.085 0.000 1.028 517 T CB 1.194 70.019 68.868 -0.073 0.000 0.951 517 T HN 0.151 nan 8.240 nan 0.000 0.460 518 L N 1.955 123.009 121.223 -0.281 0.000 2.473 518 L HA 0.454 4.794 4.340 0.000 0.000 0.268 518 L C 1.573 177.883 176.870 -0.933 0.000 1.215 518 L CA 0.789 55.215 54.840 -0.690 0.000 0.823 518 L CB -0.941 40.766 42.059 -0.587 0.000 1.099 518 L HN 1.290 nan 8.230 nan 0.000 0.483 519 A N 0.453 122.028 122.820 -2.076 0.000 2.905 519 A HA 0.014 4.334 4.320 0.000 0.000 0.260 519 A C 0.465 177.697 177.584 -0.587 0.000 1.398 519 A CA 0.919 51.975 52.037 -1.635 0.000 0.840 519 A CB -2.030 16.550 19.000 -0.699 0.000 1.059 519 A HN 1.403 nan 8.150 nan 0.000 0.647 520 A N -0.709 121.896 122.820 -0.358 0.000 2.386 520 A HA 0.846 5.166 4.320 0.000 0.000 0.311 520 A C -0.668 177.005 177.584 0.148 0.000 1.068 520 A CA -1.113 50.890 52.037 -0.057 0.000 0.743 520 A CB 1.020 19.976 19.000 -0.074 0.000 1.258 520 A HN 0.275 nan 8.150 nan 0.000 0.429 521 P HA -0.216 nan 4.420 nan 0.000 0.218 521 P C 0.778 178.164 177.300 0.143 0.000 1.146 521 P CA 1.363 64.567 63.100 0.174 0.000 0.813 521 P CB 0.383 32.148 31.700 0.108 0.000 0.778 522 E N -0.382 119.881 120.200 0.106 0.000 2.435 522 E HA 0.027 4.377 4.350 0.000 0.000 0.195 522 E C 1.834 178.497 176.600 0.104 0.000 1.029 522 E CA 0.355 56.805 56.400 0.082 0.000 0.865 522 E CB -0.083 29.646 29.700 0.049 0.000 0.833 522 E HN 0.148 nan 8.360 nan 0.000 0.510 523 A N 0.630 123.552 122.820 0.170 0.000 2.072 523 A HA 0.182 4.502 4.320 0.000 0.000 0.216 523 A C 2.232 179.995 177.584 0.299 0.000 1.156 523 A CA 0.942 53.115 52.037 0.227 0.000 0.701 523 A CB -0.179 18.957 19.000 0.227 0.000 0.816 523 A HN 0.313 nan 8.150 nan 0.000 0.458 524 A N 0.235 123.234 122.820 0.300 0.000 1.859 524 A HA -0.003 4.317 4.320 0.000 0.000 0.217 524 A C 2.444 180.008 177.584 -0.034 0.000 1.198 524 A CA 2.208 54.275 52.037 0.049 0.000 0.629 524 A CB -1.579 17.424 19.000 0.005 0.000 0.830 524 A HN 0.771 nan 8.150 nan 0.000 0.446 525 G N -0.509 108.290 108.800 -0.001 0.000 2.476 525 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 525 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 525 G C 1.466 176.344 174.900 -0.036 0.000 1.164 525 G CA 1.618 46.702 45.100 -0.027 0.000 0.768 525 G HN 0.699 nan 8.290 nan 0.000 0.560 526 E N 0.189 120.387 120.200 -0.004 0.000 2.031 526 E HA -0.114 4.236 4.350 0.000 0.000 0.193 526 E C 2.540 179.112 176.600 -0.047 0.000 0.994 526 E CA 1.487 57.880 56.400 -0.012 0.000 0.800 526 E CB -0.525 29.188 29.700 0.021 0.000 0.752 526 E HN 0.168 nan 8.360 nan 0.000 0.447 527 V N 1.410 121.311 119.914 -0.021 0.000 2.380 527 V HA -0.281 3.839 4.120 0.000 0.000 0.251 527 V C 2.195 178.157 176.094 -0.220 0.000 1.063 527 V CA 2.383 64.639 62.300 -0.073 0.000 1.055 527 V CB -0.648 31.203 31.823 0.046 0.000 0.657 527 V HN 0.361 nan 8.190 nan 0.000 0.455 528 E N -0.432 119.637 120.200 -0.218 0.000 2.204 528 E HA -0.202 4.148 4.350 0.000 0.000 0.194 528 E C 2.411 178.864 176.600 -0.245 0.000 0.989 528 E CA 0.701 56.941 56.400 -0.268 0.000 0.824 528 E CB -0.148 29.432 29.700 -0.200 0.000 0.756 528 E HN 0.484 nan 8.360 nan 0.000 0.477 529 R N 0.930 121.322 120.500 -0.180 0.000 2.075 529 R HA -0.085 4.255 4.340 0.000 0.000 0.232 529 R C 2.347 178.522 176.300 -0.209 0.000 1.126 529 R CA 0.756 56.767 56.100 -0.149 0.000 0.963 529 R CB -0.057 30.187 30.300 -0.093 0.000 0.858 529 R HN 0.147 nan 8.270 nan 0.000 0.435 530 L N 0.235 121.294 121.223 -0.275 0.000 1.976 530 L HA -0.195 4.145 4.340 0.000 0.000 0.209 530 L C 2.394 178.742 176.870 -0.869 0.000 1.071 530 L CA 1.056 55.627 54.840 -0.449 0.000 0.746 530 L CB -0.445 41.374 42.059 -0.400 0.000 0.890 530 L HN 0.183 nan 8.230 nan 0.000 0.432 531 I N 0.342 120.420 120.570 -0.821 0.000 2.454 531 I HA -0.114 4.056 4.170 0.000 0.000 0.254 531 I C 1.511 177.329 176.117 -0.498 0.000 1.156 531 I CA 1.055 61.874 61.300 -0.802 0.000 1.433 531 I CB -0.842 36.722 38.000 -0.725 0.000 1.082 531 I HN 0.442 nan 8.210 nan 0.000 0.432 532 G N 1.134 109.713 108.800 -0.369 0.000 2.272 532 G HA2 -0.266 3.694 3.960 0.000 0.000 0.280 532 G HA3 -0.266 3.694 3.960 0.000 0.000 0.280 532 G C 0.028 174.904 174.900 -0.040 0.000 1.067 532 G CA 0.640 45.644 45.100 -0.160 0.000 0.902 532 G HN 0.950 nan 8.290 nan 0.000 0.500 533 H N -4.536 114.472 119.070 -0.104 0.000 2.961 533 H HA 0.583 5.139 4.556 -0.000 0.000 0.278 533 H C -3.459 171.807 175.328 -0.104 0.000 1.338 533 H CA -1.489 54.509 56.048 -0.083 0.000 1.373 533 H CB -0.130 29.593 29.762 -0.064 0.000 1.915 533 H HN 0.097 nan 8.280 nan 0.000 0.500 534 P HA 0.127 nan 4.420 nan 0.000 0.271 534 P C 0.128 177.478 177.300 0.085 0.000 1.216 534 P CA -0.329 62.778 63.100 0.011 0.000 0.776 534 P CB 0.649 32.353 31.700 0.007 0.000 0.881 535 L N 4.640 125.803 121.223 -0.101 0.000 2.472 535 L HA 0.151 4.491 4.340 0.000 0.000 0.273 535 L C -1.461 175.380 176.870 -0.048 0.000 1.254 535 L CA -1.193 53.566 54.840 -0.135 0.000 0.823 535 L CB -0.484 41.355 42.059 -0.367 0.000 1.096 535 L HN 0.347 nan 8.230 nan 0.000 0.521 536 P HA 0.105 nan 4.420 nan 0.000 0.276 536 P C -0.940 176.403 177.300 0.071 0.000 1.261 536 P CA -0.720 62.353 63.100 -0.043 0.000 0.800 536 P CB 0.558 32.263 31.700 0.007 0.000 1.066 537 L N 1.513 122.753 121.223 0.030 0.000 2.514 537 L HA 0.044 4.384 4.340 0.000 0.000 0.280 537 L C 1.782 178.725 176.870 0.122 0.000 1.223 537 L CA 1.022 55.920 54.840 0.097 0.000 0.864 537 L CB -0.983 41.069 42.059 -0.012 0.000 1.118 537 L HN 0.562 nan 8.230 nan 0.000 0.494 538 R N 2.524 123.118 120.500 0.156 0.000 1.888 538 R HA 0.404 4.744 4.340 0.000 0.000 0.123 538 R C 0.476 176.811 176.300 0.058 0.000 1.949 538 R CA -0.654 55.463 56.100 0.028 0.000 1.713 538 R CB -0.210 29.992 30.300 -0.163 0.000 1.367 538 R HN 0.355 nan 8.270 nan 0.000 0.489 539 L N 2.421 123.681 121.223 0.061 0.000 2.939 539 L HA 0.151 4.491 4.340 0.000 0.000 0.239 539 L C -1.008 175.921 176.870 0.098 0.000 1.325 539 L CA -0.055 54.826 54.840 0.068 0.000 1.170 539 L CB -0.803 41.291 42.059 0.059 0.000 1.538 539 L HN 0.383 nan 8.230 nan 0.000 0.452 540 D N -0.196 120.259 120.400 0.091 0.000 2.525 540 D HA 0.820 5.460 4.640 0.000 0.000 0.249 540 D C -0.380 175.835 176.300 -0.140 0.000 1.072 540 D CA -0.628 53.421 54.000 0.082 0.000 1.067 540 D CB 1.525 42.435 40.800 0.184 0.000 1.282 540 D HN 0.071 nan 8.370 nan 0.000 0.587 541 A N -0.093 122.567 122.820 -0.266 0.000 2.549 541 A HA 0.696 5.016 4.320 0.000 0.000 0.297 541 A C -1.791 175.631 177.584 -0.271 0.000 1.061 541 A CA -0.522 51.188 52.037 -0.546 0.000 0.690 541 A CB 1.158 19.304 19.000 -1.424 0.000 1.287 541 A HN 0.493 nan 8.150 nan 0.000 0.402 542 I N 0.669 121.120 120.570 -0.200 0.000 2.569 542 I HA 0.683 4.853 4.170 0.000 0.000 0.290 542 I C -0.290 175.783 176.117 -0.073 0.000 1.088 542 I CA 0.289 61.567 61.300 -0.036 0.000 1.047 542 I CB 2.394 40.425 38.000 0.052 0.000 1.237 542 I HN 0.704 nan 8.210 nan 0.000 0.421 543 T N 4.796 119.343 114.554 -0.012 0.000 2.841 543 T HA 0.917 5.267 4.350 0.000 0.000 0.283 543 T C -0.514 174.194 174.700 0.013 0.000 1.000 543 T CA -0.163 61.931 62.100 -0.010 0.000 0.977 543 T CB 0.983 69.864 68.868 0.021 0.000 0.979 543 T HN 0.930 nan 8.240 nan 0.000 0.446 544 G N 4.116 112.913 108.800 -0.003 0.000 2.684 544 G HA2 0.739 4.699 3.960 0.000 0.000 0.290 544 G HA3 0.739 4.699 3.960 0.000 0.000 0.290 544 G C -3.333 171.564 174.900 -0.005 0.000 1.425 544 G CA -1.275 43.823 45.100 -0.003 0.000 0.822 544 G HN 0.604 nan 8.290 nan 0.000 0.482 545 P HA 0.583 nan 4.420 nan 0.000 0.278 545 P C -0.099 177.194 177.300 -0.013 0.000 1.258 545 P CA 0.593 63.693 63.100 -0.001 0.000 0.811 545 P CB 1.607 33.309 31.700 0.002 0.000 1.063 546 E N -2.478 117.720 120.200 -0.005 0.000 3.328 546 E HA 0.158 4.508 4.350 0.000 0.000 0.397 546 E C 0.581 177.182 176.600 0.001 0.000 0.815 546 E CA 0.586 56.978 56.400 -0.013 0.000 1.352 546 E CB -2.370 nan 29.700 nan 0.000 1.489 546 E HN 0.555 nan 8.360 nan 0.000 0.384 547 E N -0.898 119.310 120.200 0.015 0.000 2.065 547 E HA 0.520 4.870 4.350 0.000 0.000 0.191 547 E C 1.785 178.398 176.600 0.021 0.000 0.960 547 E CA 3.370 59.790 56.400 0.033 0.000 0.824 547 E CB -0.602 nan 29.700 nan 0.000 0.793 547 E HN 2.304 nan 8.360 nan 0.000 0.459 548 E N -2.780 117.425 120.200 0.010 0.000 3.677 548 E HA -0.159 4.191 4.350 0.000 0.000 0.158 548 E C 2.378 178.978 176.600 0.000 0.000 0.943 548 E CA 1.450 57.849 56.400 -0.002 0.000 2.751 548 E CB -2.242 nan 29.700 nan 0.000 1.498 548 E HN 1.428 nan 8.360 nan 0.000 0.624 549 G N 0.980 109.784 108.800 0.006 0.000 2.586 549 G HA2 0.488 4.448 3.960 0.000 0.000 0.215 549 G HA3 0.488 4.448 3.960 0.000 0.000 0.215 549 G C 1.244 176.149 174.900 0.009 0.000 1.128 549 G CA 1.944 47.048 45.100 0.007 0.000 0.774 549 G HN 1.949 nan 8.290 nan 0.000 0.543 550 G N -2.910 105.899 108.800 0.015 0.000 2.340 550 G HA2 0.617 4.577 3.960 0.000 0.000 0.298 550 G HA3 0.617 4.577 3.960 0.000 0.000 0.298 550 G C -0.555 174.359 174.900 0.022 0.000 1.498 550 G CA 0.005 45.115 45.100 0.017 0.000 0.847 550 G HN 0.584 nan 8.290 nan 0.000 0.594 551 R N -0.140 120.372 120.500 0.020 0.000 2.668 551 R HA 0.937 5.277 4.340 0.000 0.000 0.268 551 R C 1.035 177.353 176.300 0.030 0.000 1.232 551 R CA 0.349 56.461 56.100 0.020 0.000 1.166 551 R CB -0.369 nan 30.300 nan 0.000 1.179 551 R HN 1.992 nan 8.270 nan 0.000 0.606 552 L N 0.470 121.709 121.223 0.028 0.000 2.629 552 L HA -0.154 4.186 4.340 0.000 0.000 0.595 552 L C -0.240 176.656 176.870 0.044 0.000 1.000 552 L CA 0.857 55.717 54.840 0.033 0.000 1.304 552 L CB -0.931 41.153 42.059 0.041 0.000 1.841 552 L HN 1.126 nan 8.230 nan 0.000 0.901 553 E N 1.485 121.707 120.200 0.038 0.000 2.340 553 E HA 0.803 5.153 4.350 0.000 0.000 0.273 553 E C -1.011 175.595 176.600 0.011 0.000 0.891 553 E CA -0.941 55.491 56.400 0.054 0.000 0.757 553 E CB 2.489 32.248 29.700 0.098 0.000 1.231 553 E HN 0.264 nan 8.360 nan 0.000 0.439 554 T N 2.602 117.137 114.554 -0.031 0.000 2.829 554 T HA 0.475 4.825 4.350 0.000 0.000 0.280 554 T C -0.128 174.384 174.700 -0.313 0.000 0.999 554 T CA -0.594 61.422 62.100 -0.140 0.000 0.983 554 T CB 0.563 69.364 68.868 -0.113 0.000 0.968 554 T HN 0.364 nan 8.240 nan 0.000 0.446 555 I N 3.445 123.753 120.570 -0.436 0.000 2.377 555 I HA 0.427 4.597 4.170 0.000 0.000 0.293 555 I C -0.457 175.392 176.117 -0.448 0.000 0.987 555 I CA -0.903 60.008 61.300 -0.648 0.000 1.185 555 I CB 1.352 38.949 38.000 -0.672 0.000 1.341 555 I HN 0.311 nan 8.210 nan 0.000 0.455 556 L N 5.199 126.163 121.223 -0.432 0.000 2.287 556 L HA 0.471 4.811 4.340 0.000 0.000 0.287 556 L C 0.809 177.473 176.870 -0.342 0.000 1.022 556 L CA -0.636 53.991 54.840 -0.356 0.000 0.814 556 L CB 1.549 43.457 42.059 -0.252 0.000 1.217 556 L HN 0.712 nan 8.230 nan 0.000 0.420 557 G N 1.417 110.086 108.800 -0.218 0.000 2.414 557 G HA2 -0.075 3.885 3.960 0.000 0.000 0.236 557 G HA3 -0.075 3.885 3.960 0.000 0.000 0.236 557 G C 0.358 175.215 174.900 -0.072 0.000 1.293 557 G CA -0.123 44.909 45.100 -0.113 0.000 0.869 557 G HN 0.851 nan 8.290 nan 0.000 0.556 558 W N 1.705 122.995 121.300 -0.018 0.000 2.350 558 W HA -0.021 4.639 4.660 -0.000 0.000 0.289 558 W C -0.275 176.209 176.519 -0.057 0.000 1.215 558 W CA 1.019 58.341 57.345 -0.038 0.000 1.236 558 W CB -0.544 28.902 29.460 -0.022 0.000 1.130 558 W HN 0.518 nan 8.180 nan 0.000 0.541 559 P HA -0.196 nan 4.420 nan 0.000 0.217 559 P C 1.757 179.097 177.300 0.066 0.000 1.150 559 P CA 1.450 64.608 63.100 0.097 0.000 0.832 559 P CB -0.180 31.556 31.700 0.060 0.000 0.787 560 L N -1.135 120.115 121.223 0.046 0.000 2.068 560 L HA -0.066 4.274 4.340 0.000 0.000 0.204 560 L C 2.241 179.111 176.870 -0.000 0.000 1.076 560 L CA 1.393 56.249 54.840 0.027 0.000 0.753 560 L CB -0.812 41.247 42.059 -0.001 0.000 0.910 560 L HN -0.071 nan 8.230 nan 0.000 0.439 561 A N 0.064 122.858 122.820 -0.044 0.000 1.892 561 A HA -0.273 4.047 4.320 0.000 0.000 0.218 561 A C 1.906 179.407 177.584 -0.139 0.000 1.188 561 A CA 2.033 53.977 52.037 -0.154 0.000 0.631 561 A CB -0.624 18.193 19.000 -0.304 0.000 0.822 561 A HN 0.606 nan 8.150 nan 0.000 0.447 562 E N -0.895 119.307 120.200 0.002 0.000 2.516 562 E HA -0.047 4.303 4.350 0.000 0.000 0.199 562 E C 0.761 177.344 176.600 -0.028 0.000 1.069 562 E CA 0.321 56.708 56.400 -0.022 0.000 0.876 562 E CB -0.021 29.692 29.700 0.021 0.000 0.843 562 E HN 0.499 nan 8.360 nan 0.000 0.530 563 R N 1.073 121.569 120.500 -0.006 0.000 2.700 563 R HA 0.090 4.430 4.340 0.000 0.000 0.399 563 R C -0.184 176.157 176.300 0.069 0.000 1.115 563 R CA -0.040 56.079 56.100 0.032 0.000 1.058 563 R CB 0.876 31.210 30.300 0.056 0.000 1.389 563 R HN 0.042 nan 8.270 nan 0.000 0.582 564 T N -2.860 111.693 114.554 -0.002 0.000 2.945 564 T HA 0.524 4.874 4.350 0.000 0.000 0.286 564 T C 0.125 174.741 174.700 -0.141 0.000 1.025 564 T CA -0.660 61.456 62.100 0.026 0.000 1.039 564 T CB 2.353 71.207 68.868 -0.024 0.000 1.068 564 T HN -0.215 nan 8.240 nan 0.000 0.497 565 V N 2.119 121.875 119.914 -0.263 0.000 2.394 565 V HA 0.519 4.639 4.120 0.000 0.000 0.282 565 V C -0.247 175.702 176.094 -0.242 0.000 1.031 565 V CA -0.658 61.301 62.300 -0.568 0.000 0.881 565 V CB 1.472 32.619 31.823 -1.126 0.000 0.982 565 V HN 0.864 nan 8.190 nan 0.000 0.451 566 V N 6.723 126.512 119.914 -0.208 0.000 2.459 566 V HA 0.639 4.759 4.120 0.000 0.000 0.295 566 V C -0.242 175.822 176.094 -0.051 0.000 1.029 566 V CA -0.479 61.791 62.300 -0.050 0.000 0.874 566 V CB 1.655 33.449 31.823 -0.050 0.000 0.985 566 V HN 0.831 nan 8.190 nan 0.000 0.438 567 I N 2.329 122.925 120.570 0.044 0.000 2.969 567 I HA 0.749 4.919 4.170 0.000 0.000 0.307 567 I C -2.946 173.120 176.117 -0.085 0.000 1.149 567 I CA -2.897 58.379 61.300 -0.039 0.000 1.008 567 I CB 2.467 40.521 38.000 0.089 0.000 1.232 567 I HN 0.330 nan 8.210 nan 0.000 0.435 568 P HA 0.058 nan 4.420 nan 0.000 0.268 568 P C -0.643 176.593 177.300 -0.106 0.000 1.208 568 P CA 0.009 62.851 63.100 -0.429 0.000 0.777 568 P CB 0.666 31.640 31.700 -1.210 0.000 0.875 569 S N 0.859 116.643 115.700 0.141 0.000 2.690 569 S HA 0.582 5.052 4.470 0.000 0.000 0.291 569 S C 0.956 175.815 174.600 0.432 0.000 1.138 569 S CA -0.128 58.297 58.200 0.375 0.000 1.013 569 S CB 0.717 64.184 63.200 0.445 0.000 1.053 569 S HN 0.366 nan 8.310 nan 0.000 0.539 570 A N 2.940 126.032 122.820 0.453 0.000 2.195 570 A HA 0.381 4.701 4.320 0.000 0.000 0.210 570 A C 0.721 178.456 177.584 0.252 0.000 1.165 570 A CA -0.070 52.202 52.037 0.391 0.000 0.806 570 A CB -0.474 18.685 19.000 0.265 0.000 0.847 570 A HN 0.787 nan 8.150 nan 0.000 0.482 571 I N 2.780 123.487 120.570 0.227 0.000 2.587 571 I HA 0.111 4.281 4.170 0.000 0.000 0.284 571 I C -1.924 174.302 176.117 0.181 0.000 1.134 571 I CA -1.191 60.203 61.300 0.157 0.000 1.410 571 I CB 0.907 38.972 38.000 0.109 0.000 1.392 571 I HN 0.220 nan 8.210 nan 0.000 0.545 572 P HA 0.358 nan 4.420 nan 0.000 0.285 572 P C -0.948 176.485 177.300 0.221 0.000 1.285 572 P CA -0.424 62.781 63.100 0.174 0.000 0.854 572 P CB 1.638 33.422 31.700 0.141 0.000 1.180 573 T N -2.452 112.221 114.554 0.198 0.000 2.940 573 T HA 0.467 4.817 4.350 0.000 0.000 0.288 573 T C -0.670 174.127 174.700 0.161 0.000 1.033 573 T CA -0.592 61.639 62.100 0.217 0.000 1.033 573 T CB 1.117 70.012 68.868 0.046 0.000 1.079 573 T HN 0.241 nan 8.240 nan 0.000 0.496 574 D N 1.370 121.874 120.400 0.173 0.000 2.391 574 D HA 0.409 5.049 4.640 0.000 0.000 0.245 574 D C -1.699 174.648 176.300 0.079 0.000 1.069 574 D CA -2.486 51.584 54.000 0.116 0.000 0.831 574 D CB 2.091 42.965 40.800 0.123 0.000 1.204 574 D HN 0.165 nan 8.370 nan 0.000 0.503 575 P HA -0.004 nan 4.420 nan 0.000 0.236 575 P C 0.867 178.188 177.300 0.035 0.000 1.172 575 P CA 0.663 63.786 63.100 0.039 0.000 0.759 575 P CB 0.428 32.149 31.700 0.036 0.000 0.843 576 R N -1.036 119.490 120.500 0.045 0.000 2.156 576 R HA 0.112 4.452 4.340 0.000 0.000 0.207 576 R C 1.117 177.444 176.300 0.045 0.000 1.040 576 R CA 0.264 56.387 56.100 0.037 0.000 1.013 576 R CB -0.074 30.247 30.300 0.035 0.000 0.931 576 R HN 0.177 nan 8.270 nan 0.000 0.465 577 N N 1.280 120.025 118.700 0.075 0.000 2.816 577 N HA 0.190 4.930 4.740 0.000 0.000 0.236 577 N C -1.192 174.391 175.510 0.121 0.000 1.076 577 N CA -0.171 52.946 53.050 0.111 0.000 0.902 577 N CB 0.852 39.432 38.487 0.155 0.000 1.149 577 N HN -0.161 nan 8.380 nan 0.000 0.506 582 L N 2.639 123.584 121.223 -0.463 0.000 2.640 582 L HA 0.049 4.389 4.340 0.000 0.000 0.280 582 L C -0.554 176.064 176.870 -0.420 0.000 1.229 582 L CA 0.783 55.115 54.840 -0.845 0.000 0.919 582 L CB 0.148 41.734 42.059 -0.789 0.000 1.168 582 L HN 0.385 nan 8.230 nan 0.000 0.496 583 D N 7.017 127.201 120.400 -0.360 0.000 2.325 583 D HA 0.217 4.857 4.640 0.000 0.000 0.251 583 D C -1.610 174.600 176.300 -0.149 0.000 1.196 583 D CA -1.627 52.260 54.000 -0.188 0.000 0.866 583 D CB 1.472 42.200 40.800 -0.120 0.000 1.101 583 D HN 0.318 nan 8.370 nan 0.000 0.476 584 P HA -0.190 nan 4.420 nan 0.000 0.216 584 P C 1.088 178.352 177.300 -0.061 0.000 1.157 584 P CA 1.200 64.251 63.100 -0.082 0.000 0.880 584 P CB 0.180 31.843 31.700 -0.061 0.000 0.791 585 S N -0.491 115.179 115.700 -0.051 0.000 2.440 585 S HA -0.150 4.320 4.470 0.000 0.000 0.238 585 S C 1.964 176.548 174.600 -0.027 0.000 1.010 585 S CA 1.603 59.783 58.200 -0.033 0.000 0.972 585 S CB -1.070 62.114 63.200 -0.027 0.000 0.774 585 S HN 0.361 nan 8.310 nan 0.000 0.501 586 S N 1.045 116.722 115.700 -0.038 0.000 2.489 586 S HA 0.150 4.620 4.470 0.000 0.000 0.228 586 S C 0.607 175.205 174.600 -0.003 0.000 0.995 586 S CA -0.053 58.137 58.200 -0.017 0.000 0.934 586 S CB -0.616 62.570 63.200 -0.023 0.000 0.771 586 S HN 0.445 nan 8.310 nan 0.000 0.522 587 I N 3.587 124.144 120.570 -0.021 0.000 2.406 587 I HA 0.246 4.416 4.170 0.000 0.000 0.293 587 I C -2.468 173.654 176.117 0.008 0.000 1.101 587 I CA -2.159 59.138 61.300 -0.005 0.000 1.334 587 I CB 0.086 38.069 38.000 -0.028 0.000 1.421 587 I HN -0.018 nan 8.210 nan 0.000 0.513 588 P HA -0.080 nan 4.420 nan 0.000 0.261 588 P C 0.258 177.559 177.300 0.002 0.000 1.173 588 P CA 0.309 63.418 63.100 0.016 0.000 0.760 588 P CB 0.602 32.318 31.700 0.028 0.000 0.783 589 D N 2.225 122.621 120.400 -0.007 0.000 2.264 589 D HA -0.137 4.503 4.640 0.000 0.000 0.208 589 D C 1.447 177.734 176.300 -0.023 0.000 0.966 589 D CA 1.159 55.150 54.000 -0.014 0.000 0.864 589 D CB 0.141 40.933 40.800 -0.013 0.000 0.933 589 D HN 0.286 nan 8.370 nan 0.000 0.499 590 K N 0.019 120.404 120.400 -0.025 0.000 2.025 590 K HA -0.142 4.179 4.320 0.000 0.000 0.207 590 K C 2.036 178.599 176.600 -0.062 0.000 1.049 590 K CA 1.034 57.297 56.287 -0.040 0.000 0.933 590 K CB -0.055 32.421 32.500 -0.039 0.000 0.714 590 K HN 0.202 nan 8.250 nan 0.000 0.438 591 E N 0.849 121.022 120.200 -0.046 0.000 2.208 591 E HA -0.228 4.122 4.350 0.000 0.000 0.193 591 E C 2.056 178.612 176.600 -0.074 0.000 0.988 591 E CA 0.773 57.136 56.400 -0.063 0.000 0.828 591 E CB 0.204 29.917 29.700 0.022 0.000 0.763 591 E HN 0.108 nan 8.360 nan 0.000 0.478 592 Q N 0.379 120.156 119.800 -0.039 0.000 2.181 592 Q HA -0.143 4.197 4.340 0.000 0.000 0.205 592 Q C 1.713 177.678 176.000 -0.058 0.000 0.980 592 Q CA 1.828 57.612 55.803 -0.032 0.000 0.862 592 Q CB -0.261 28.466 28.738 -0.018 0.000 0.905 592 Q HN 0.359 nan 8.270 nan 0.000 0.429 593 A N -0.207 122.571 122.820 -0.070 0.000 1.874 593 A HA -0.061 4.259 4.320 0.000 0.000 0.214 593 A C 2.088 179.606 177.584 -0.109 0.000 1.189 593 A CA 1.076 53.072 52.037 -0.068 0.000 0.615 593 A CB -0.593 18.376 19.000 -0.051 0.000 0.830 593 A HN 0.438 nan 8.150 nan 0.000 0.443 594 I N 0.648 121.099 120.570 -0.199 0.000 2.335 594 I HA -0.200 3.970 4.170 0.000 0.000 0.251 594 I C 1.269 177.165 176.117 -0.368 0.000 1.129 594 I CA 1.309 62.392 61.300 -0.363 0.000 1.402 594 I CB -0.114 37.511 38.000 -0.626 0.000 1.069 594 I HN 0.180 nan 8.210 nan 0.000 0.424 595 S N 1.376 116.824 115.700 -0.420 0.000 2.840 595 S HA 0.301 4.771 4.470 0.000 0.000 0.235 595 S C 0.691 175.154 174.600 -0.228 0.000 0.968 595 S CA -0.208 57.610 58.200 -0.636 0.000 1.026 595 S CB -0.577 62.305 63.200 -0.529 0.000 0.788 595 S HN 0.363 nan 8.310 nan 0.000 0.487 596 A N 1.496 124.274 122.820 -0.070 0.000 2.366 596 A HA 0.582 4.902 4.320 0.000 0.000 0.250 596 A C 0.084 177.752 177.584 0.140 0.000 1.099 596 A CA -0.098 51.965 52.037 0.044 0.000 0.794 596 A CB 0.227 19.250 19.000 0.039 0.000 1.056 596 A HN 0.494 nan 8.150 nan 0.000 0.499 597 L N 0.812 122.110 121.223 0.126 0.000 2.362 597 L HA 0.406 4.746 4.340 0.000 0.000 0.271 597 L C -1.237 175.670 176.870 0.061 0.000 1.002 597 L CA -1.491 53.430 54.840 0.135 0.000 0.818 597 L CB 1.848 43.993 42.059 0.143 0.000 1.298 597 L HN 0.798 nan 8.230 nan 0.000 0.420 598 P HA 0.252 nan 4.420 nan 0.000 0.197 598 P C -0.688 176.579 177.300 -0.055 0.000 1.188 598 P CA 0.539 63.610 63.100 -0.048 0.000 0.873 598 P CB 0.732 32.358 31.700 -0.123 0.000 0.712 599 D N 0.000 120.336 120.400 -0.107 0.000 6.856 599 D HA 0.000 4.640 4.640 0.000 0.000 0.175 599 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 599 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 599 D HN 0.000 nan 8.370 nan 0.000 0.683