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 3pix_1_A DATA FIRST_RESID 391 DATA SEQUENCE GYGSWEIDPK DLTFLKELGT GQFGVVKYGK WRGQYDVAIK MIKEGSMSED DATA SEQUENCE EFIEEAKVMM NLSHEKLVQL YGVCTKQRPI FIITEYMANG CLLNYLREMR DATA SEQUENCE HRFQTQQLLE MCKDVCEAME YLESKQFLHR DLAARNCLVN DQGVVKVSDF DATA SEQUENCE GLSRYVLDDE YTSSVGSKFP VRWSPPEVLM YSKFSSKSDI WAFGVLMWEI DATA SEQUENCE YSLGKMPYER FTNSETAEHI AQGLRLYRPH LASEKVYTIM YSCWHEKADE DATA SEQUENCE RPTFKILLSN ILDVMDEE 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 391 G HA2 0.000 nan 3.960 nan 0.000 0.244 391 G HA3 0.000 3.904 3.960 -0.094 0.000 0.244 391 G C 0.000 174.786 174.900 -0.190 0.000 0.946 391 G CA 0.000 45.028 45.100 -0.121 0.000 0.502 392 Y N 1.700 122.070 120.300 0.116 0.000 2.485 392 Y HA 0.393 4.887 4.550 -0.093 0.000 0.260 392 Y C 1.996 178.049 175.900 0.255 0.000 1.173 392 Y CA 0.814 59.023 58.100 0.180 0.000 1.252 392 Y CB 0.618 39.198 38.460 0.199 0.000 1.123 392 Y HN 1.238 nan 8.280 nan 0.000 0.524 393 G N 1.002 109.960 108.800 0.263 0.000 2.611 393 G HA2 -0.456 3.447 3.960 -0.094 0.000 0.301 393 G HA3 -0.456 3.447 3.960 -0.094 0.000 0.301 393 G C 1.454 176.461 174.900 0.178 0.000 1.233 393 G CA 0.958 46.175 45.100 0.194 0.000 0.993 393 G HN 0.520 nan 8.290 nan 0.000 0.553 394 S N -0.688 115.063 115.700 0.085 0.000 2.474 394 S HA -0.074 4.340 4.470 -0.094 0.000 0.235 394 S C 1.787 176.352 174.600 -0.058 0.000 0.997 394 S CA 1.888 60.068 58.200 -0.033 0.000 0.949 394 S CB -0.397 62.703 63.200 -0.167 0.000 0.766 394 S HN 0.655 nan 8.310 nan 0.000 0.517 395 W N 1.870 123.228 121.300 0.096 0.000 2.519 395 W HA 0.294 4.909 4.660 -0.075 0.000 0.266 395 W C 1.043 177.579 176.519 0.028 0.000 1.253 395 W CA -0.091 57.282 57.345 0.048 0.000 1.274 395 W CB -0.142 29.352 29.460 0.057 0.000 1.114 395 W HN 0.233 nan 8.180 nan 0.000 0.596 396 E N 1.565 121.937 120.200 0.288 0.000 2.104 396 E HA 0.161 4.455 4.350 -0.094 0.000 0.278 396 E C -0.313 176.371 176.600 0.139 0.000 1.127 396 E CA 0.074 56.596 56.400 0.204 0.000 0.897 396 E CB -0.257 29.579 29.700 0.226 0.000 1.043 396 E HN 0.056 nan 8.360 nan 0.000 0.410 397 I N 3.369 123.995 120.570 0.093 0.000 2.474 397 I HA 0.059 4.173 4.170 -0.094 0.000 0.287 397 I C 0.453 176.653 176.117 0.138 0.000 1.048 397 I CA -0.433 60.924 61.300 0.095 0.000 1.383 397 I CB 0.887 38.831 38.000 -0.092 0.000 1.412 397 I HN 0.488 nan 8.210 nan 0.000 0.531 398 D N 9.291 129.807 120.400 0.193 0.000 2.339 398 D HA 0.088 4.671 4.640 -0.094 0.000 0.256 398 D C -1.438 174.971 176.300 0.182 0.000 1.214 398 D CA -2.026 52.071 54.000 0.161 0.000 0.877 398 D CB 1.342 42.232 40.800 0.150 0.000 1.111 398 D HN 0.234 nan 8.370 nan 0.000 0.478 399 P HA -0.163 nan 4.420 nan 0.000 0.221 399 P C 0.806 178.225 177.300 0.198 0.000 1.145 399 P CA 1.013 64.235 63.100 0.204 0.000 0.795 399 P CB 0.320 32.101 31.700 0.135 0.000 0.775 400 K N -0.392 120.096 120.400 0.148 0.000 2.283 400 K HA -0.088 4.175 4.320 -0.094 0.000 0.202 400 K C 1.033 177.705 176.600 0.121 0.000 1.048 400 K CA 0.924 57.284 56.287 0.121 0.000 0.948 400 K CB -0.288 32.264 32.500 0.087 0.000 0.742 400 K HN 0.168 nan 8.250 nan 0.000 0.458 401 D N 0.505 121.004 120.400 0.165 0.000 2.328 401 D HA 0.072 4.656 4.640 -0.094 0.000 0.221 401 D C 0.157 176.588 176.300 0.220 0.000 1.072 401 D CA 0.395 54.501 54.000 0.176 0.000 0.850 401 D CB 0.251 41.196 40.800 0.241 0.000 0.922 401 D HN 0.113 nan 8.370 nan 0.000 0.516 402 L N 0.525 121.840 121.223 0.154 0.000 2.334 402 L HA 0.394 4.678 4.340 -0.094 0.000 0.275 402 L C 0.460 177.254 176.870 -0.126 0.000 1.036 402 L CA -0.396 54.438 54.840 -0.010 0.000 0.807 402 L CB 1.860 43.861 42.059 -0.097 0.000 1.231 402 L HN -0.141 nan 8.230 nan 0.000 0.438 403 T N -1.556 112.814 114.554 -0.306 0.000 2.906 403 T HA 0.675 4.969 4.350 -0.094 0.000 0.295 403 T C -0.812 173.581 174.700 -0.511 0.000 1.061 403 T CA -0.671 61.281 62.100 -0.246 0.000 1.000 403 T CB 1.566 70.365 68.868 -0.116 0.000 1.103 403 T HN 0.133 nan 8.240 nan 0.000 0.486 404 F N 0.826 120.715 119.950 -0.102 0.000 2.495 404 F HA 0.627 5.103 4.527 -0.084 0.000 0.327 404 F C 0.709 176.419 175.800 -0.150 0.000 1.103 404 F CA -1.113 56.801 58.000 -0.143 0.000 0.949 404 F CB 1.880 40.822 39.000 -0.097 0.000 1.142 404 F HN 0.416 nan 8.300 nan 0.000 0.457 405 L N 1.234 122.424 121.223 -0.055 0.000 2.624 405 L HA 0.347 4.631 4.340 -0.094 0.000 0.222 405 L C -0.107 176.800 176.870 0.062 0.000 1.046 405 L CA 0.202 55.003 54.840 -0.064 0.000 0.872 405 L CB 0.706 42.603 42.059 -0.270 0.000 1.190 405 L HN 0.508 nan 8.230 nan 0.000 0.487 406 K N 0.593 121.057 120.400 0.108 0.000 2.583 406 K HA 0.124 4.388 4.320 -0.094 0.000 0.260 406 K C -1.395 175.297 176.600 0.154 0.000 0.931 406 K CA -0.504 55.874 56.287 0.152 0.000 0.849 406 K CB 1.954 34.589 32.500 0.225 0.000 1.347 406 K HN -0.147 nan 8.250 nan 0.000 0.425 407 E N 4.491 124.757 120.200 0.111 0.000 2.290 407 E HA 0.097 4.391 4.350 -0.094 0.000 0.277 407 E C 0.230 176.897 176.600 0.112 0.000 1.035 407 E CA -0.082 56.377 56.400 0.098 0.000 0.873 407 E CB 0.698 30.435 29.700 0.062 0.000 1.029 407 E HN 0.549 nan 8.360 nan 0.000 0.419 408 L N 3.355 124.654 121.223 0.126 0.000 2.253 408 L HA 0.330 4.614 4.340 -0.094 0.000 0.205 408 L C 1.116 178.043 176.870 0.095 0.000 1.078 408 L CA 0.566 55.483 54.840 0.128 0.000 0.805 408 L CB 0.253 42.414 42.059 0.169 0.000 0.963 408 L HN 0.619 nan 8.230 nan 0.000 0.459 409 G N -1.466 107.385 108.800 0.084 0.000 2.523 409 G HA2 0.511 4.415 3.960 -0.094 0.000 0.291 409 G HA3 0.511 4.415 3.960 -0.094 0.000 0.291 409 G C -1.459 173.478 174.900 0.062 0.000 1.450 409 G CA -0.306 44.835 45.100 0.068 0.000 0.790 409 G HN -0.258 nan 8.290 nan 0.000 0.496 410 T N -0.096 114.489 114.554 0.051 0.000 3.143 410 T HA 0.714 5.008 4.350 -0.094 0.000 0.312 410 T C 0.256 174.975 174.700 0.032 0.000 0.986 410 T CA 0.172 62.299 62.100 0.044 0.000 1.024 410 T CB 1.348 70.236 68.868 0.032 0.000 1.030 410 T HN 1.217 nan 8.240 nan 0.000 0.448 411 G N 0.827 109.648 108.800 0.034 0.000 3.222 411 G HA2 0.427 4.331 3.960 -0.094 0.000 0.263 411 G HA3 0.427 4.331 3.960 -0.094 0.000 0.263 411 G C 0.469 175.330 174.900 -0.065 0.000 1.312 411 G CA -0.449 44.648 45.100 -0.005 0.000 0.934 411 G HN 0.430 nan 8.290 nan 0.000 0.577 412 Q N -0.798 118.875 119.800 -0.211 0.000 2.152 412 Q HA -0.065 4.218 4.340 -0.094 0.000 0.206 412 Q C 1.864 177.629 176.000 -0.392 0.000 0.985 412 Q CA 1.544 57.099 55.803 -0.413 0.000 0.863 412 Q CB -0.205 28.082 28.738 -0.753 0.000 0.904 412 Q HN 0.580 nan 8.270 nan 0.000 0.422 413 F N -0.431 119.573 119.950 0.090 0.000 2.693 413 F HA 0.348 4.819 4.527 -0.093 0.000 0.303 413 F C 1.303 177.156 175.800 0.090 0.000 1.097 413 F CA 0.209 58.277 58.000 0.114 0.000 1.330 413 F CB 0.572 39.688 39.000 0.193 0.000 1.067 413 F HN 0.075 nan 8.300 nan 0.000 0.565 414 G N -0.068 108.833 108.800 0.168 0.000 2.373 414 G HA2 -0.004 3.900 3.960 -0.094 0.000 0.634 414 G HA3 -0.004 3.900 3.960 -0.094 0.000 0.634 414 G C -1.356 173.607 174.900 0.106 0.000 1.267 414 G CA -1.171 44.004 45.100 0.125 0.000 1.008 414 G HN -0.127 nan 8.290 nan 0.000 0.497 415 V N 0.101 120.064 119.914 0.083 0.000 2.583 415 V HA 0.493 4.557 4.120 -0.094 0.000 0.287 415 V C 0.772 176.908 176.094 0.069 0.000 1.051 415 V CA -0.414 61.924 62.300 0.063 0.000 1.010 415 V CB 1.275 33.118 31.823 0.034 0.000 0.988 415 V HN 0.894 nan 8.190 nan 0.000 0.478 416 V N 5.498 125.457 119.914 0.075 0.000 2.398 416 V HA 0.489 4.553 4.120 -0.094 0.000 0.286 416 V C 0.031 176.182 176.094 0.095 0.000 1.026 416 V CA -0.861 61.488 62.300 0.081 0.000 0.868 416 V CB 1.271 33.150 31.823 0.092 0.000 0.982 416 V HN 0.818 nan 8.190 nan 0.000 0.443 417 K N 2.878 123.341 120.400 0.104 0.000 2.318 417 K HA 0.498 4.762 4.320 -0.094 0.000 0.249 417 K C -1.370 175.315 176.600 0.141 0.000 0.942 417 K CA -0.920 55.454 56.287 0.145 0.000 0.808 417 K CB 2.633 35.266 32.500 0.221 0.000 1.189 417 K HN 0.671 nan 8.250 nan 0.000 0.428 418 Y N 0.786 121.083 120.300 -0.005 0.000 2.316 418 Y HA 0.491 4.979 4.550 -0.102 0.000 0.331 418 Y C -0.059 175.740 175.900 -0.168 0.000 1.083 418 Y CA 0.046 58.040 58.100 -0.177 0.000 1.206 418 Y CB 0.894 39.169 38.460 -0.309 0.000 1.195 418 Y HN 0.703 nan 8.280 nan 0.000 0.497 419 G N 5.036 113.387 108.800 -0.748 0.000 2.782 419 G HA2 0.520 4.424 3.960 -0.094 0.000 0.304 419 G HA3 0.520 4.424 3.960 -0.094 0.000 0.304 419 G C -1.748 172.780 174.900 -0.619 0.000 1.315 419 G CA -1.266 43.380 45.100 -0.756 0.000 0.791 419 G HN 0.492 nan 8.290 nan 0.000 0.519 420 K N -0.793 119.377 120.400 -0.383 0.000 2.318 420 K HA 0.419 4.683 4.320 -0.094 0.000 0.249 420 K C -1.909 174.714 176.600 0.038 0.000 0.942 420 K CA -0.653 55.556 56.287 -0.131 0.000 0.808 420 K CB 3.116 35.537 32.500 -0.132 0.000 1.189 420 K HN 0.455 nan 8.250 nan 0.000 0.428 421 W N 3.150 124.444 121.300 -0.009 0.000 2.587 421 W HA 0.276 4.849 4.660 -0.146 0.000 0.324 421 W C 0.053 176.645 176.519 0.122 0.000 1.040 421 W CA -0.735 56.638 57.345 0.046 0.000 1.222 421 W CB 0.672 30.194 29.460 0.103 0.000 1.381 421 W HN 0.663 nan 8.180 nan 0.000 0.483 422 R N 3.629 124.019 120.500 -0.183 0.000 3.953 422 R HA -0.202 4.082 4.340 -0.094 0.000 0.340 422 R C 1.078 177.268 176.300 -0.183 0.000 1.195 422 R CA 1.395 57.323 56.100 -0.287 0.000 0.929 422 R CB -2.228 27.788 30.300 -0.473 0.000 1.402 422 R HN 1.623 nan 8.270 nan 0.000 0.540 423 G N 0.286 109.019 108.800 -0.112 0.000 2.168 423 G HA2 -0.405 3.498 3.960 -0.094 0.000 0.263 423 G HA3 -0.405 3.498 3.960 -0.094 0.000 0.263 423 G C 0.677 175.477 174.900 -0.166 0.000 0.977 423 G CA 1.265 46.294 45.100 -0.118 0.000 0.659 423 G HN 0.672 nan 8.290 nan 0.000 0.533 424 Q N -2.307 117.344 119.800 -0.248 0.000 2.330 424 Q HA 0.297 4.580 4.340 -0.094 0.000 0.254 424 Q C 0.171 175.948 176.000 -0.372 0.000 0.777 424 Q CA -0.285 55.286 55.803 -0.385 0.000 0.972 424 Q CB 0.653 29.026 28.738 -0.607 0.000 1.236 424 Q HN 0.439 nan 8.270 nan 0.000 0.508 425 Y N 2.954 123.255 120.300 0.002 0.000 2.326 425 Y HA 0.325 4.839 4.550 -0.061 0.000 0.337 425 Y C -0.166 175.850 175.900 0.193 0.000 1.023 425 Y CA -1.154 57.016 58.100 0.117 0.000 1.143 425 Y CB 0.830 39.384 38.460 0.156 0.000 1.183 425 Y HN -0.026 nan 8.280 nan 0.000 0.485 426 D N 3.521 124.140 120.400 0.366 0.000 2.425 426 D HA 0.272 4.856 4.640 -0.094 0.000 0.247 426 D C -0.288 176.253 176.300 0.402 0.000 1.147 426 D CA 0.385 54.592 54.000 0.345 0.000 0.879 426 D CB 1.247 42.323 40.800 0.460 0.000 1.179 426 D HN 0.396 nan 8.370 nan 0.000 0.456 427 V N -1.352 118.697 119.914 0.223 0.000 3.007 427 V HA 0.817 4.881 4.120 -0.094 0.000 0.311 427 V C -0.540 175.626 176.094 0.120 0.000 1.120 427 V CA -1.272 61.141 62.300 0.188 0.000 0.980 427 V CB 1.803 33.714 31.823 0.147 0.000 1.033 427 V HN 0.518 nan 8.190 nan 0.000 0.429 428 A N 4.239 127.142 122.820 0.139 0.000 2.274 428 A HA 0.866 5.129 4.320 -0.094 0.000 0.309 428 A C -0.415 177.166 177.584 -0.005 0.000 1.226 428 A CA -0.516 51.598 52.037 0.128 0.000 0.853 428 A CB 0.067 19.163 19.000 0.161 0.000 1.146 428 A HN 0.897 nan 8.150 nan 0.000 0.518 429 I N 2.262 122.814 120.570 -0.030 0.000 2.355 429 I HA 0.307 4.420 4.170 -0.094 0.000 0.288 429 I C -0.030 176.057 176.117 -0.051 0.000 0.999 429 I CA -0.696 60.543 61.300 -0.103 0.000 1.163 429 I CB 1.825 39.684 38.000 -0.235 0.000 1.316 429 I HN 0.562 nan 8.210 nan 0.000 0.454 430 K N 7.515 127.899 120.400 -0.028 0.000 2.234 430 K HA 0.526 4.790 4.320 -0.094 0.000 0.277 430 K C -0.896 175.752 176.600 0.080 0.000 1.038 430 K CA -0.128 56.183 56.287 0.040 0.000 0.888 430 K CB 0.803 33.345 32.500 0.070 0.000 1.091 430 K HN 0.530 nan 8.250 nan 0.000 0.467 431 M N 6.100 125.758 119.600 0.097 0.000 2.055 431 M HA 0.308 4.731 4.480 -0.094 0.000 0.347 431 M C -0.452 175.972 176.300 0.206 0.000 1.123 431 M CA -0.696 54.738 55.300 0.223 0.000 1.035 431 M CB 0.806 33.507 32.600 0.169 0.000 1.484 431 M HN 0.290 nan 8.290 nan 0.000 0.428 432 I N 3.695 124.398 120.570 0.221 0.000 2.517 432 I HA 0.061 4.175 4.170 -0.094 0.000 0.285 432 I C 0.698 176.899 176.117 0.139 0.000 1.106 432 I CA 0.210 61.614 61.300 0.174 0.000 1.402 432 I CB 0.353 38.433 38.000 0.133 0.000 1.399 432 I HN 0.669 nan 8.210 nan 0.000 0.535 433 K N 7.028 127.519 120.400 0.152 0.000 2.412 433 K HA 0.037 4.301 4.320 -0.094 0.000 0.284 433 K C 0.035 176.688 176.600 0.089 0.000 1.046 433 K CA -0.244 56.108 56.287 0.110 0.000 0.999 433 K CB 0.446 33.010 32.500 0.105 0.000 0.941 433 K HN 0.493 nan 8.250 nan 0.000 0.474 434 E N 2.338 122.569 120.200 0.052 0.000 2.415 434 E HA 0.001 4.294 4.350 -0.094 0.000 0.260 434 E C 0.636 177.256 176.600 0.033 0.000 1.016 434 E CA 0.639 57.055 56.400 0.027 0.000 0.924 434 E CB 0.434 30.138 29.700 0.007 0.000 0.961 434 E HN 0.958 nan 8.360 nan 0.000 0.459 435 G N 2.769 111.588 108.800 0.031 0.000 2.131 435 G HA2 -0.304 3.600 3.960 -0.094 0.000 0.223 435 G HA3 -0.304 3.600 3.960 -0.094 0.000 0.223 435 G C 0.731 175.678 174.900 0.078 0.000 0.990 435 G CA 0.398 45.522 45.100 0.040 0.000 0.671 435 G HN 0.595 nan 8.290 nan 0.000 0.521 436 S N -0.941 114.831 115.700 0.120 0.000 2.511 436 S HA 0.588 5.002 4.470 -0.094 0.000 0.214 436 S C 0.853 175.594 174.600 0.235 0.000 0.997 436 S CA 0.901 59.248 58.200 0.244 0.000 0.908 436 S CB -0.078 63.365 63.200 0.404 0.000 0.803 436 S HN 1.519 nan 8.310 nan 0.000 0.504 437 M N 0.661 120.295 119.600 0.056 0.000 2.465 437 M HA 0.631 5.055 4.480 -0.094 0.000 0.284 437 M C -0.721 175.556 176.300 -0.038 0.000 1.212 437 M CA -0.814 54.450 55.300 -0.061 0.000 0.910 437 M CB 1.864 34.205 32.600 -0.431 0.000 1.725 437 M HN 0.044 nan 8.290 nan 0.000 0.477 438 S N 0.215 115.908 115.700 -0.012 0.000 2.655 438 S HA 0.253 4.666 4.470 -0.094 0.000 0.265 438 S C 0.658 175.265 174.600 0.011 0.000 1.240 438 S CA 0.212 58.414 58.200 0.003 0.000 0.986 438 S CB 1.618 64.831 63.200 0.022 0.000 0.985 438 S HN 0.981 nan 8.310 nan 0.000 0.562 439 E N 0.365 120.570 120.200 0.008 0.000 2.047 439 E HA -0.199 4.095 4.350 -0.094 0.000 0.191 439 E C 1.020 177.671 176.600 0.085 0.000 0.987 439 E CA 1.550 57.964 56.400 0.024 0.000 0.799 439 E CB -0.229 29.468 29.700 -0.004 0.000 0.752 439 E HN 0.734 nan 8.360 nan 0.000 0.449 440 D N 0.547 120.982 120.400 0.058 0.000 2.117 440 D HA -0.164 4.420 4.640 -0.094 0.000 0.197 440 D C 1.797 178.138 176.300 0.070 0.000 0.987 440 D CA 1.001 55.037 54.000 0.061 0.000 0.829 440 D CB -0.194 40.630 40.800 0.040 0.000 0.961 440 D HN 0.323 nan 8.370 nan 0.000 0.460 441 E N -0.206 120.030 120.200 0.060 0.000 2.070 441 E HA -0.196 4.098 4.350 -0.094 0.000 0.197 441 E C 2.016 178.632 176.600 0.026 0.000 1.004 441 E CA 0.678 57.106 56.400 0.047 0.000 0.805 441 E CB -0.264 29.455 29.700 0.032 0.000 0.744 441 E HN 0.244 nan 8.360 nan 0.000 0.451 442 F N 1.248 121.126 119.950 -0.118 0.000 2.095 442 F HA -0.223 4.247 4.527 -0.094 0.000 0.298 442 F C 2.096 177.868 175.800 -0.047 0.000 1.104 442 F CA 1.489 59.408 58.000 -0.135 0.000 1.232 442 F CB -0.083 38.838 39.000 -0.133 0.000 0.987 442 F HN -0.073 nan 8.300 nan 0.000 0.475 443 I N 0.014 120.738 120.570 0.257 0.000 2.226 443 I HA -0.279 3.835 4.170 -0.094 0.000 0.245 443 I C 2.342 178.493 176.117 0.056 0.000 1.100 443 I CA 1.731 63.155 61.300 0.207 0.000 1.374 443 I CB -0.577 37.525 38.000 0.170 0.000 1.057 443 I HN 0.179 nan 8.210 nan 0.000 0.413 444 E N 1.221 121.437 120.200 0.028 0.000 2.031 444 E HA -0.223 4.071 4.350 -0.094 0.000 0.193 444 E C 2.066 178.643 176.600 -0.037 0.000 0.994 444 E CA 1.436 57.840 56.400 0.007 0.000 0.800 444 E CB -0.010 29.705 29.700 0.026 0.000 0.752 444 E HN 0.304 nan 8.360 nan 0.000 0.447 445 E N 0.127 120.277 120.200 -0.083 0.000 2.208 445 E HA -0.080 4.214 4.350 -0.094 0.000 0.193 445 E C 1.935 178.379 176.600 -0.260 0.000 0.988 445 E CA 0.932 57.256 56.400 -0.126 0.000 0.828 445 E CB -0.375 29.277 29.700 -0.081 0.000 0.763 445 E HN 0.384 nan 8.360 nan 0.000 0.478 446 A N 1.922 124.518 122.820 -0.374 0.000 1.877 446 A HA -0.215 4.049 4.320 -0.094 0.000 0.216 446 A C 2.187 179.583 177.584 -0.313 0.000 1.186 446 A CA 1.841 53.609 52.037 -0.448 0.000 0.620 446 A CB -0.454 18.260 19.000 -0.476 0.000 0.822 446 A HN 0.177 nan 8.150 nan 0.000 0.443 447 K N -0.166 120.135 120.400 -0.166 0.000 2.044 447 K HA -0.157 4.107 4.320 -0.094 0.000 0.210 447 K C 1.864 178.388 176.600 -0.126 0.000 1.049 447 K CA 1.900 58.115 56.287 -0.120 0.000 0.927 447 K CB -0.414 32.063 32.500 -0.039 0.000 0.713 447 K HN 0.225 nan 8.250 nan 0.000 0.443 448 V N 1.576 121.436 119.914 -0.090 0.000 2.231 448 V HA -0.335 3.729 4.120 -0.094 0.000 0.248 448 V C 2.478 178.518 176.094 -0.091 0.000 1.054 448 V CA 2.291 64.561 62.300 -0.051 0.000 1.015 448 V CB -0.379 31.464 31.823 0.034 0.000 0.638 448 V HN 0.448 nan 8.190 nan 0.000 0.444 449 M N -1.645 117.863 119.600 -0.153 0.000 2.319 449 M HA -0.118 4.306 4.480 -0.094 0.000 0.265 449 M C 2.154 178.318 176.300 -0.226 0.000 1.068 449 M CA 1.672 56.881 55.300 -0.152 0.000 1.118 449 M CB -0.290 32.116 32.600 -0.324 0.000 1.395 449 M HN 0.328 nan 8.290 nan 0.000 0.435 450 M N -0.598 118.751 119.600 -0.418 0.000 2.419 450 M HA -0.109 4.315 4.480 -0.094 0.000 0.264 450 M C 1.224 177.433 176.300 -0.151 0.000 1.082 450 M CA 1.275 56.197 55.300 -0.631 0.000 1.119 450 M CB -0.353 31.669 32.600 -0.964 0.000 1.398 450 M HN 0.345 nan 8.290 nan 0.000 0.453 451 N N -0.172 118.480 118.700 -0.080 0.000 2.395 451 N HA 0.132 4.816 4.740 -0.094 0.000 0.175 451 N C -0.136 175.416 175.510 0.069 0.000 1.029 451 N CA 0.145 53.204 53.050 0.016 0.000 0.897 451 N CB 0.415 38.897 38.487 -0.007 0.000 0.991 451 N HN 0.208 nan 8.380 nan 0.000 0.441 452 L N 0.435 121.693 121.223 0.059 0.000 2.295 452 L HA 0.432 4.715 4.340 -0.094 0.000 0.285 452 L C -0.285 176.698 176.870 0.188 0.000 1.035 452 L CA -0.463 54.462 54.840 0.142 0.000 0.806 452 L CB 1.789 43.823 42.059 -0.042 0.000 1.214 452 L HN -0.142 nan 8.230 nan 0.000 0.426 453 S N 2.482 118.289 115.700 0.179 0.000 2.603 453 S HA 0.505 4.919 4.470 -0.094 0.000 0.274 453 S C -1.522 172.905 174.600 -0.288 0.000 1.168 453 S CA -0.502 57.714 58.200 0.027 0.000 0.963 453 S CB 0.855 64.116 63.200 0.102 0.000 1.078 453 S HN 0.729 nan 8.310 nan 0.000 0.477 454 H N 2.824 121.657 119.070 -0.394 0.000 3.079 454 H HA 0.292 4.796 4.556 -0.086 0.000 0.356 454 H C 0.155 175.349 175.328 -0.223 0.000 1.221 454 H CA -0.424 55.319 56.048 -0.510 0.000 1.185 454 H CB 1.907 31.128 29.762 -0.902 0.000 1.882 454 H HN 0.637 nan 8.280 nan 0.000 0.543 455 E N 1.701 121.607 120.200 -0.490 0.000 2.219 455 E HA -0.115 4.178 4.350 -0.094 0.000 0.198 455 E C 0.565 177.156 176.600 -0.014 0.000 0.998 455 E CA 1.022 57.299 56.400 -0.205 0.000 0.818 455 E CB 0.333 29.887 29.700 -0.244 0.000 0.741 455 E HN 0.371 nan 8.360 nan 0.000 0.477 456 K N -0.010 120.497 120.400 0.179 0.000 2.399 456 K HA 0.245 4.508 4.320 -0.094 0.000 0.204 456 K C 0.363 177.017 176.600 0.090 0.000 1.023 456 K CA -0.074 56.296 56.287 0.138 0.000 1.127 456 K CB 0.604 33.191 32.500 0.145 0.000 0.856 456 K HN 0.072 nan 8.250 nan 0.000 0.514 457 L N 1.269 122.550 121.223 0.097 0.000 2.322 457 L HA 0.309 4.592 4.340 -0.094 0.000 0.281 457 L C 0.009 176.977 176.870 0.162 0.000 1.014 457 L CA -1.072 53.846 54.840 0.131 0.000 0.815 457 L CB 2.108 44.217 42.059 0.083 0.000 1.247 457 L HN -0.290 nan 8.230 nan 0.000 0.421 458 V N 2.920 122.942 119.914 0.180 0.000 2.458 458 V HA -0.074 3.989 4.120 -0.094 0.000 0.287 458 V C 0.386 176.493 176.094 0.022 0.000 1.009 458 V CA 0.104 62.435 62.300 0.051 0.000 1.091 458 V CB 0.710 32.525 31.823 -0.013 0.000 0.960 458 V HN 0.710 nan 8.190 nan 0.000 0.476 459 Q N 4.349 124.139 119.800 -0.017 0.000 2.286 459 Q HA 0.381 4.665 4.340 -0.094 0.000 0.257 459 Q C -0.720 175.212 176.000 -0.114 0.000 0.941 459 Q CA -0.345 55.472 55.803 0.023 0.000 0.912 459 Q CB 1.359 30.186 28.738 0.148 0.000 1.192 459 Q HN 0.665 nan 8.270 nan 0.000 0.410 460 L N 5.072 126.292 121.223 -0.005 0.000 2.410 460 L HA 0.105 4.389 4.340 -0.094 0.000 0.273 460 L C -0.461 176.592 176.870 0.305 0.000 1.152 460 L CA 0.865 55.712 54.840 0.012 0.000 0.855 460 L CB 0.264 42.302 42.059 -0.034 0.000 1.129 460 L HN 0.907 nan 8.230 nan 0.000 0.463 461 Y N 3.724 124.019 120.300 -0.008 0.000 2.441 461 Y HA 0.396 4.940 4.550 -0.011 0.000 0.288 461 Y C 1.364 177.146 175.900 -0.196 0.000 1.118 461 Y CA -0.320 57.678 58.100 -0.170 0.000 1.215 461 Y CB 0.821 39.035 38.460 -0.411 0.000 1.118 461 Y HN 0.744 nan 8.280 nan 0.000 0.547 462 G N -0.134 108.696 108.800 0.049 0.000 2.321 462 G HA2 0.376 4.280 3.960 -0.094 0.000 0.296 462 G HA3 0.376 4.280 3.960 -0.094 0.000 0.296 462 G C -1.987 172.911 174.900 -0.003 0.000 1.287 462 G CA -0.256 44.883 45.100 0.065 0.000 0.846 462 G HN 0.077 nan 8.290 nan 0.000 0.508 463 V N -3.650 116.276 119.914 0.020 0.000 3.007 463 V HA 0.797 4.861 4.120 -0.094 0.000 0.311 463 V C -0.473 175.662 176.094 0.068 0.000 1.120 463 V CA -1.132 61.194 62.300 0.044 0.000 0.980 463 V CB 1.403 33.234 31.823 0.013 0.000 1.033 463 V HN 1.279 nan 8.190 nan 0.000 0.429 464 C N 2.691 122.047 119.300 0.094 0.000 2.293 464 C HA 0.706 5.110 4.460 -0.094 0.000 0.323 464 C C 1.365 176.319 174.990 -0.060 0.000 1.240 464 C CA 0.367 59.398 59.018 0.023 0.000 1.497 464 C CB 0.268 28.002 27.740 -0.010 0.000 2.171 464 C HN 1.115 nan 8.230 nan 0.000 0.465 465 T N -1.862 112.663 114.554 -0.048 0.000 3.040 465 T HA 0.126 4.420 4.350 -0.094 0.000 0.266 465 T C 0.898 175.540 174.700 -0.095 0.000 1.005 465 T CA -0.009 62.025 62.100 -0.110 0.000 0.906 465 T CB -0.100 68.734 68.868 -0.057 0.000 1.082 465 T HN 0.621 nan 8.240 nan 0.000 0.531 466 K N 1.376 121.735 120.400 -0.067 0.000 2.404 466 K HA 0.198 4.462 4.320 -0.094 0.000 0.194 466 K C 0.783 177.329 176.600 -0.090 0.000 1.023 466 K CA 0.035 56.287 56.287 -0.058 0.000 1.094 466 K CB 0.261 32.748 32.500 -0.022 0.000 0.841 466 K HN 0.693 nan 8.250 nan 0.000 0.523 467 Q N -0.070 119.643 119.800 -0.144 0.000 2.496 467 Q HA 0.471 4.754 4.340 -0.094 0.000 0.286 467 Q C -0.773 175.112 176.000 -0.191 0.000 1.103 467 Q CA -1.281 54.419 55.803 -0.172 0.000 0.813 467 Q CB 1.436 30.031 28.738 -0.238 0.000 1.444 467 Q HN -0.238 nan 8.270 nan 0.000 0.443 468 R N 1.436 121.840 120.500 -0.160 0.000 2.480 468 R HA 0.539 4.823 4.340 -0.094 0.000 0.306 468 R C -2.406 173.823 176.300 -0.117 0.000 0.958 468 R CA -1.806 54.216 56.100 -0.130 0.000 0.861 468 R CB 1.127 31.377 30.300 -0.083 0.000 1.171 468 R HN 0.741 nan 8.270 nan 0.000 0.445 469 P HA 0.289 nan 4.420 nan 0.000 0.276 469 P C 0.091 177.292 177.300 -0.164 0.000 1.252 469 P CA -0.608 62.456 63.100 -0.060 0.000 0.802 469 P CB 0.767 32.507 31.700 0.067 0.000 1.035 470 I N 0.701 121.217 120.570 -0.090 0.000 2.754 470 I HA 0.056 4.170 4.170 -0.094 0.000 0.285 470 I C 0.564 176.795 176.117 0.190 0.000 1.166 470 I CA 0.315 61.564 61.300 -0.086 0.000 1.417 470 I CB -0.936 36.987 38.000 -0.128 0.000 1.382 470 I HN 0.170 nan 8.210 nan 0.000 0.588 471 F N 5.434 125.405 119.950 0.035 0.000 2.480 471 F HA 0.534 5.004 4.527 -0.095 0.000 0.329 471 F C 0.388 176.222 175.800 0.057 0.000 1.091 471 F CA -1.426 56.611 58.000 0.061 0.000 0.972 471 F CB 1.136 40.177 39.000 0.068 0.000 1.150 471 F HN 0.141 nan 8.300 nan 0.000 0.467 472 I N 4.517 125.220 120.570 0.222 0.000 2.406 472 I HA 0.381 4.495 4.170 -0.094 0.000 0.290 472 I C -0.965 175.149 176.117 -0.004 0.000 0.999 472 I CA -0.576 60.772 61.300 0.079 0.000 1.124 472 I CB 1.674 39.686 38.000 0.021 0.000 1.289 472 I HN 0.265 nan 8.210 nan 0.000 0.441 473 I N 5.811 126.347 120.570 -0.055 0.000 2.355 473 I HA 0.401 4.515 4.170 -0.094 0.000 0.288 473 I C 0.404 176.416 176.117 -0.175 0.000 0.999 473 I CA -0.073 61.154 61.300 -0.122 0.000 1.163 473 I CB 1.775 39.658 38.000 -0.194 0.000 1.316 473 I HN 0.578 nan 8.210 nan 0.000 0.454 474 T N 1.427 115.841 114.554 -0.233 0.000 2.907 474 T HA 0.562 4.856 4.350 -0.094 0.000 0.290 474 T C -0.325 173.999 174.700 -0.628 0.000 1.066 474 T CA -0.948 60.909 62.100 -0.404 0.000 1.012 474 T CB 1.611 70.326 68.868 -0.256 0.000 1.184 474 T HN 0.642 nan 8.240 nan 0.000 0.522 475 E N 0.815 120.480 120.200 -0.892 0.000 2.413 475 E HA 0.064 4.358 4.350 -0.094 0.000 0.263 475 E C -1.265 175.260 176.600 -0.125 0.000 1.015 475 E CA -0.689 55.324 56.400 -0.645 0.000 0.916 475 E CB 0.289 29.751 29.700 -0.398 0.000 0.947 475 E HN 0.642 nan 8.360 nan 0.000 0.440 476 Y N 4.522 124.789 120.300 -0.055 0.000 2.316 476 Y HA 0.235 4.722 4.550 -0.105 0.000 0.331 476 Y C -0.591 175.300 175.900 -0.015 0.000 1.083 476 Y CA -0.859 57.249 58.100 0.013 0.000 1.206 476 Y CB 0.994 39.540 38.460 0.143 0.000 1.195 476 Y HN 0.485 nan 8.280 nan 0.000 0.497 477 M N 7.029 126.225 119.600 -0.674 0.000 2.023 477 M HA 0.342 4.766 4.480 -0.094 0.000 0.325 477 M C 0.698 176.465 176.300 -0.889 0.000 0.963 477 M CA -0.436 54.509 55.300 -0.592 0.000 0.928 477 M CB 0.810 33.218 32.600 -0.320 0.000 1.429 477 M HN 0.886 nan 8.290 nan 0.000 0.404 478 A N 2.731 125.050 122.820 -0.836 0.000 2.067 478 A HA -0.066 4.198 4.320 -0.094 0.000 0.219 478 A C 1.486 178.888 177.584 -0.303 0.000 1.158 478 A CA 1.393 53.045 52.037 -0.641 0.000 0.661 478 A CB -0.208 18.640 19.000 -0.254 0.000 0.801 478 A HN 0.771 nan 8.150 nan 0.000 0.452 479 N N -0.623 117.910 118.700 -0.278 0.000 2.280 479 N HA 0.220 4.904 4.740 -0.094 0.000 0.192 479 N C 1.142 176.571 175.510 -0.134 0.000 1.109 479 N CA 0.917 53.866 53.050 -0.169 0.000 0.855 479 N CB 0.432 38.739 38.487 -0.300 0.000 0.974 479 N HN 0.560 nan 8.380 nan 0.000 0.482 480 G N 1.233 109.924 108.800 -0.182 0.000 2.547 480 G HA2 -0.333 3.571 3.960 -0.094 0.000 0.271 480 G HA3 -0.333 3.571 3.960 -0.094 0.000 0.271 480 G C 0.181 175.031 174.900 -0.083 0.000 1.209 480 G CA 0.021 45.059 45.100 -0.104 0.000 0.959 480 G HN 0.445 nan 8.290 nan 0.000 0.563 481 C N 0.569 119.862 119.300 -0.011 0.000 2.648 481 C HA 0.486 4.890 4.460 -0.094 0.000 0.419 481 C C 2.380 177.397 174.990 0.044 0.000 1.352 481 C CA 0.390 59.413 59.018 0.010 0.000 1.816 481 C CB -0.135 27.627 27.740 0.036 0.000 2.598 481 C HN 1.335 nan 8.230 nan 0.000 0.598 482 L N 5.509 126.746 121.223 0.022 0.000 2.079 482 L HA -0.040 4.244 4.340 -0.094 0.000 0.210 482 L C 1.944 178.896 176.870 0.136 0.000 1.081 482 L CA 1.983 56.863 54.840 0.067 0.000 0.752 482 L CB -0.915 41.154 42.059 0.017 0.000 0.896 482 L HN 0.859 nan 8.230 nan 0.000 0.433 483 L N 0.002 121.288 121.223 0.106 0.000 2.012 483 L HA -0.253 4.031 4.340 -0.094 0.000 0.210 483 L C 2.150 179.103 176.870 0.140 0.000 1.073 483 L CA 2.258 57.170 54.840 0.121 0.000 0.748 483 L CB -0.986 41.141 42.059 0.113 0.000 0.891 483 L HN 0.477 nan 8.230 nan 0.000 0.431 484 N N -2.333 116.453 118.700 0.144 0.000 2.188 484 N HA -0.253 4.430 4.740 -0.094 0.000 0.184 484 N C 1.795 177.440 175.510 0.225 0.000 1.018 484 N CA 1.224 54.367 53.050 0.155 0.000 0.858 484 N CB -0.360 38.206 38.487 0.132 0.000 0.989 484 N HN 0.353 nan 8.380 nan 0.000 0.426 485 Y N 1.942 122.312 120.300 0.117 0.000 2.097 485 Y HA -0.152 4.345 4.550 -0.089 0.000 0.282 485 Y C 1.924 177.998 175.900 0.289 0.000 1.152 485 Y CA 1.369 59.580 58.100 0.185 0.000 1.136 485 Y CB -0.431 38.070 38.460 0.070 0.000 0.975 485 Y HN -0.003 nan 8.280 nan 0.000 0.498 486 L N -0.331 121.009 121.223 0.195 0.000 2.131 486 L HA -0.224 4.060 4.340 -0.094 0.000 0.210 486 L C 2.361 179.324 176.870 0.154 0.000 1.092 486 L CA 1.515 56.423 54.840 0.113 0.000 0.759 486 L CB -0.424 41.648 42.059 0.021 0.000 0.903 486 L HN 0.110 nan 8.230 nan 0.000 0.435 487 R N -0.261 120.317 120.500 0.129 0.000 2.307 487 R HA -0.051 4.232 4.340 -0.094 0.000 0.199 487 R C 0.483 176.820 176.300 0.062 0.000 1.000 487 R CA 0.019 56.173 56.100 0.090 0.000 1.023 487 R CB -0.052 30.299 30.300 0.085 0.000 0.908 487 R HN 0.076 nan 8.270 nan 0.000 0.473 488 E N 1.216 121.460 120.200 0.074 0.000 2.070 488 E HA -0.010 4.284 4.350 -0.094 0.000 0.282 488 E C 0.872 177.395 176.600 -0.128 0.000 1.104 488 E CA 0.022 56.392 56.400 -0.049 0.000 0.876 488 E CB 0.510 30.139 29.700 -0.118 0.000 1.055 488 E HN -0.069 nan 8.360 nan 0.000 0.401 489 M N 3.397 122.926 119.600 -0.118 0.000 2.460 489 M HA -0.028 4.395 4.480 -0.094 0.000 0.263 489 M C 1.358 177.530 176.300 -0.213 0.000 1.071 489 M CA 1.089 56.316 55.300 -0.121 0.000 1.096 489 M CB -0.514 32.041 32.600 -0.075 0.000 1.408 489 M HN 0.496 nan 8.290 nan 0.000 0.463 490 R N -0.914 119.404 120.500 -0.303 0.000 2.189 490 R HA -0.126 4.158 4.340 -0.094 0.000 0.223 490 R C 1.788 177.837 176.300 -0.418 0.000 1.092 490 R CA 0.990 56.890 56.100 -0.333 0.000 0.989 490 R CB -0.396 29.707 30.300 -0.329 0.000 0.876 490 R HN 0.551 nan 8.270 nan 0.000 0.457 491 H N -0.040 118.748 119.070 -0.471 0.000 2.457 491 H HA 0.061 4.561 4.556 -0.093 0.000 0.294 491 H C 0.104 174.975 175.328 -0.762 0.000 1.064 491 H CA 0.353 55.923 56.048 -0.797 0.000 1.330 491 H CB 0.065 28.876 29.762 -1.586 0.000 1.395 491 H HN -0.032 nan 8.280 nan 0.000 0.541 492 R N 0.343 120.582 120.500 -0.435 0.000 3.092 492 R HA -0.183 4.101 4.340 -0.094 0.000 0.245 492 R C -1.186 174.998 176.300 -0.194 0.000 0.881 492 R CA -0.132 55.827 56.100 -0.236 0.000 0.614 492 R CB -2.076 28.133 30.300 -0.152 0.000 1.128 492 R HN 0.168 nan 8.270 nan 0.000 0.483 493 F N 0.911 120.838 119.950 -0.038 0.000 2.563 493 F HA 0.007 4.477 4.527 -0.095 0.000 0.363 493 F C 1.733 177.507 175.800 -0.042 0.000 1.123 493 F CA 0.333 58.300 58.000 -0.054 0.000 1.307 493 F CB 0.420 39.359 39.000 -0.102 0.000 1.115 493 F HN 0.165 nan 8.300 nan 0.000 0.592 494 Q N 0.737 120.641 119.800 0.173 0.000 2.306 494 Q HA 0.134 4.418 4.340 -0.094 0.000 0.241 494 Q C 1.376 177.427 176.000 0.084 0.000 0.948 494 Q CA 0.191 56.055 55.803 0.101 0.000 0.886 494 Q CB 1.078 29.862 28.738 0.077 0.000 1.227 494 Q HN 0.834 nan 8.270 nan 0.000 0.457 495 T N -1.213 113.385 114.554 0.073 0.000 2.881 495 T HA -0.203 4.091 4.350 -0.094 0.000 0.270 495 T C 1.368 176.108 174.700 0.068 0.000 1.068 495 T CA 1.136 63.284 62.100 0.079 0.000 1.131 495 T CB 0.055 69.021 68.868 0.164 0.000 0.871 495 T HN 0.435 nan 8.240 nan 0.000 0.479 496 Q N 1.435 121.275 119.800 0.067 0.000 2.061 496 Q HA -0.100 4.184 4.340 -0.094 0.000 0.204 496 Q C 2.594 178.614 176.000 0.033 0.000 0.984 496 Q CA 1.936 57.774 55.803 0.058 0.000 0.846 496 Q CB -0.521 28.250 28.738 0.055 0.000 0.902 496 Q HN 0.704 nan 8.270 nan 0.000 0.421 497 Q N -0.268 119.552 119.800 0.033 0.000 2.084 497 Q HA -0.125 4.159 4.340 -0.094 0.000 0.202 497 Q C 2.089 178.016 176.000 -0.121 0.000 0.978 497 Q CA 1.162 56.971 55.803 0.011 0.000 0.844 497 Q CB -0.194 28.621 28.738 0.129 0.000 0.898 497 Q HN 0.375 nan 8.270 nan 0.000 0.426 498 L N -0.066 121.025 121.223 -0.219 0.000 2.046 498 L HA -0.189 4.095 4.340 -0.094 0.000 0.208 498 L C 2.287 178.975 176.870 -0.303 0.000 1.077 498 L CA 0.464 55.032 54.840 -0.452 0.000 0.747 498 L CB -0.385 41.194 42.059 -0.801 0.000 0.896 498 L HN 0.243 nan 8.230 nan 0.000 0.432 499 L N 0.156 121.335 121.223 -0.072 0.000 2.141 499 L HA -0.172 4.112 4.340 -0.094 0.000 0.209 499 L C 2.422 179.328 176.870 0.059 0.000 1.094 499 L CA 1.640 56.542 54.840 0.103 0.000 0.763 499 L CB -0.544 41.620 42.059 0.176 0.000 0.908 499 L HN 0.263 nan 8.230 nan 0.000 0.437 500 E N -1.111 119.099 120.200 0.017 0.000 2.150 500 E HA -0.233 4.061 4.350 -0.094 0.000 0.193 500 E C 2.165 178.770 176.600 0.008 0.000 0.985 500 E CA 1.169 57.582 56.400 0.022 0.000 0.814 500 E CB -0.061 29.649 29.700 0.017 0.000 0.752 500 E HN 0.512 nan 8.360 nan 0.000 0.466 501 M N -0.077 119.497 119.600 -0.044 0.000 2.067 501 M HA -0.222 4.201 4.480 -0.094 0.000 0.260 501 M C 2.582 178.893 176.300 0.018 0.000 1.069 501 M CA 1.320 56.589 55.300 -0.053 0.000 1.117 501 M CB -0.406 32.107 32.600 -0.146 0.000 1.334 501 M HN 0.334 nan 8.290 nan 0.000 0.407 502 C N 0.462 119.786 119.300 0.040 0.000 2.398 502 C HA -0.188 4.216 4.460 -0.094 0.000 0.276 502 C C 2.769 177.914 174.990 0.258 0.000 1.222 502 C CA 1.148 60.264 59.018 0.163 0.000 1.746 502 C CB -1.074 26.776 27.740 0.184 0.000 2.039 502 C HN 0.541 nan 8.230 nan 0.000 0.470 503 K N 0.851 121.349 120.400 0.162 0.000 2.032 503 K HA -0.206 4.058 4.320 -0.094 0.000 0.209 503 K C 1.557 178.214 176.600 0.095 0.000 1.048 503 K CA 2.132 58.496 56.287 0.128 0.000 0.927 503 K CB -0.348 32.204 32.500 0.087 0.000 0.712 503 K HN 0.389 nan 8.250 nan 0.000 0.441 504 D N 0.465 120.909 120.400 0.073 0.000 2.106 504 D HA -0.166 4.418 4.640 -0.094 0.000 0.191 504 D C 2.026 178.353 176.300 0.046 0.000 0.997 504 D CA 1.404 55.433 54.000 0.049 0.000 0.834 504 D CB -0.386 40.429 40.800 0.024 0.000 0.956 504 D HN 0.066 nan 8.370 nan 0.000 0.448 505 V N 0.483 120.451 119.914 0.089 0.000 2.295 505 V HA -0.260 3.803 4.120 -0.094 0.000 0.246 505 V C 2.753 178.844 176.094 -0.005 0.000 1.049 505 V CA 1.450 63.807 62.300 0.095 0.000 1.024 505 V CB -0.574 31.392 31.823 0.239 0.000 0.648 505 V HN 0.352 nan 8.190 nan 0.000 0.447 506 C N 0.068 119.394 119.300 0.043 0.000 2.413 506 C HA -0.181 4.222 4.460 -0.094 0.000 0.277 506 C C 2.724 177.579 174.990 -0.225 0.000 1.265 506 C CA 1.561 60.426 59.018 -0.256 0.000 1.752 506 C CB -1.020 26.637 27.740 -0.139 0.000 1.998 506 C HN 0.647 nan 8.230 nan 0.000 0.489 507 E N 0.195 120.335 120.200 -0.100 0.000 2.058 507 E HA -0.188 4.105 4.350 -0.094 0.000 0.194 507 E C 2.396 178.839 176.600 -0.262 0.000 0.997 507 E CA 1.446 57.793 56.400 -0.089 0.000 0.801 507 E CB -0.268 29.459 29.700 0.045 0.000 0.746 507 E HN 0.748 nan 8.360 nan 0.000 0.450 508 A N 0.966 123.631 122.820 -0.258 0.000 1.902 508 A HA -0.185 4.079 4.320 -0.094 0.000 0.217 508 A C 2.107 179.470 177.584 -0.369 0.000 1.181 508 A CA 1.316 53.148 52.037 -0.342 0.000 0.623 508 A CB -0.267 18.626 19.000 -0.178 0.000 0.818 508 A HN 0.130 nan 8.150 nan 0.000 0.443 509 M N -0.590 118.703 119.600 -0.511 0.000 2.175 509 M HA -0.064 4.360 4.480 -0.094 0.000 0.264 509 M C 2.002 177.877 176.300 -0.708 0.000 1.063 509 M CA 1.255 56.035 55.300 -0.867 0.000 1.119 509 M CB -1.272 30.227 32.600 -1.835 0.000 1.377 509 M HN 0.556 nan 8.290 nan 0.000 0.415 510 E N -0.075 119.858 120.200 -0.444 0.000 2.077 510 E HA -0.235 4.058 4.350 -0.094 0.000 0.193 510 E C 2.041 178.575 176.600 -0.110 0.000 0.989 510 E CA 1.363 57.682 56.400 -0.134 0.000 0.800 510 E CB -0.362 29.304 29.700 -0.055 0.000 0.746 510 E HN 0.551 nan 8.360 nan 0.000 0.452 511 Y N 1.303 121.416 120.300 -0.313 0.000 2.128 511 Y HA -0.202 4.299 4.550 -0.083 0.000 0.284 511 Y C 2.331 178.116 175.900 -0.192 0.000 1.154 511 Y CA 1.825 59.755 58.100 -0.283 0.000 1.149 511 Y CB -0.471 37.651 38.460 -0.564 0.000 0.976 511 Y HN -0.019 nan 8.280 nan 0.000 0.505 512 L N 0.255 121.333 121.223 -0.242 0.000 2.042 512 L HA -0.245 4.039 4.340 -0.094 0.000 0.210 512 L C 2.604 179.402 176.870 -0.120 0.000 1.076 512 L CA 2.008 56.728 54.840 -0.200 0.000 0.749 512 L CB -0.752 41.282 42.059 -0.042 0.000 0.893 512 L HN 0.350 nan 8.230 nan 0.000 0.432 513 E N 0.388 120.542 120.200 -0.077 0.000 2.070 513 E HA -0.277 4.017 4.350 -0.094 0.000 0.197 513 E C 2.253 178.828 176.600 -0.042 0.000 1.004 513 E CA 1.850 58.263 56.400 0.023 0.000 0.805 513 E CB 0.022 29.814 29.700 0.153 0.000 0.744 513 E HN 0.522 nan 8.360 nan 0.000 0.451 514 S N -0.099 115.533 115.700 -0.114 0.000 2.419 514 S HA -0.073 4.341 4.470 -0.094 0.000 0.233 514 S C 1.642 176.145 174.600 -0.162 0.000 1.016 514 S CA 0.738 58.864 58.200 -0.123 0.000 0.974 514 S CB -0.000 63.122 63.200 -0.130 0.000 0.786 514 S HN 0.089 nan 8.310 nan 0.000 0.492 515 K N 0.370 120.618 120.400 -0.253 0.000 2.404 515 K HA 0.238 4.502 4.320 -0.094 0.000 0.194 515 K C 0.002 176.562 176.600 -0.067 0.000 1.023 515 K CA 0.153 56.314 56.287 -0.210 0.000 1.094 515 K CB -0.072 32.203 32.500 -0.375 0.000 0.841 515 K HN 0.406 nan 8.250 nan 0.000 0.523 516 Q N -0.642 119.137 119.800 -0.035 0.000 2.487 516 Q HA -0.195 4.089 4.340 -0.094 0.000 0.279 516 Q C -0.747 175.285 176.000 0.052 0.000 1.228 516 Q CA 0.516 56.324 55.803 0.009 0.000 0.873 516 Q CB -2.333 26.406 28.738 0.002 0.000 1.260 516 Q HN 0.314 nan 8.270 nan 0.000 0.471 517 F N 0.228 120.120 119.950 -0.095 0.000 2.415 517 F HA 0.572 5.047 4.527 -0.087 0.000 0.348 517 F C -0.483 175.292 175.800 -0.043 0.000 1.119 517 F CA -1.465 56.484 58.000 -0.084 0.000 1.069 517 F CB 0.782 39.701 39.000 -0.135 0.000 1.124 517 F HN 0.079 nan 8.300 nan 0.000 0.472 518 L N 6.847 127.674 121.223 -0.660 0.000 2.275 518 L HA 0.272 4.555 4.340 -0.094 0.000 0.288 518 L C 0.699 177.161 176.870 -0.680 0.000 1.046 518 L CA 0.101 54.683 54.840 -0.429 0.000 0.805 518 L CB 0.817 42.730 42.059 -0.244 0.000 1.193 518 L HN 0.843 nan 8.230 nan 0.000 0.426 519 H N 4.020 122.931 119.070 -0.265 0.000 2.307 519 H HA 0.048 4.547 4.556 -0.096 0.000 0.303 519 H C 1.087 176.348 175.328 -0.111 0.000 1.073 519 H CA 2.078 58.079 56.048 -0.079 0.000 1.338 519 H CB 0.280 30.088 29.762 0.077 0.000 1.389 519 H HN 0.746 nan 8.280 nan 0.000 0.503 520 R N -1.858 118.718 120.500 0.127 0.000 3.606 520 R HA -0.169 4.115 4.340 -0.094 0.000 0.439 520 R C -0.475 175.843 176.300 0.029 0.000 0.585 520 R CA 1.248 57.370 56.100 0.035 0.000 1.521 520 R CB -1.529 28.651 30.300 -0.199 0.000 2.112 520 R HN 0.383 nan 8.270 nan 0.000 0.375 521 D N 0.652 121.183 120.400 0.218 0.000 2.945 521 D HA 0.156 4.739 4.640 -0.094 0.000 0.369 521 D C -1.097 175.221 176.300 0.030 0.000 1.294 521 D CA -0.396 53.633 54.000 0.049 0.000 0.778 521 D CB 0.316 41.061 40.800 -0.092 0.000 1.188 521 D HN -0.010 nan 8.370 nan 0.000 0.479 522 L N 1.700 122.894 121.223 -0.048 0.000 2.418 522 L HA 0.558 4.842 4.340 -0.094 0.000 0.274 522 L C -0.476 176.298 176.870 -0.161 0.000 1.135 522 L CA 0.329 55.041 54.840 -0.212 0.000 0.870 522 L CB 0.404 42.417 42.059 -0.077 0.000 1.154 522 L HN 0.231 nan 8.230 nan 0.000 0.462 523 A N 3.904 126.591 122.820 -0.221 0.000 2.597 523 A HA 0.672 4.936 4.320 -0.094 0.000 0.292 523 A C 0.499 178.035 177.584 -0.080 0.000 1.057 523 A CA -0.163 51.714 52.037 -0.267 0.000 0.674 523 A CB 0.296 18.690 19.000 -1.010 0.000 1.278 523 A HN 1.019 nan 8.150 nan 0.000 0.416 524 A N 0.780 123.640 122.820 0.067 0.000 1.948 524 A HA -0.181 4.083 4.320 -0.094 0.000 0.220 524 A C 1.951 179.549 177.584 0.024 0.000 1.177 524 A CA 2.164 54.243 52.037 0.070 0.000 0.636 524 A CB -0.673 18.409 19.000 0.138 0.000 0.815 524 A HN 1.148 nan 8.150 nan 0.000 0.449 525 R N -0.881 119.610 120.500 -0.015 0.000 2.193 525 R HA -0.049 4.235 4.340 -0.094 0.000 0.229 525 R C 0.451 176.735 176.300 -0.027 0.000 1.110 525 R CA 1.579 57.667 56.100 -0.020 0.000 0.988 525 R CB -0.440 29.828 30.300 -0.052 0.000 0.871 525 R HN 0.371 nan 8.270 nan 0.000 0.458 526 N N -0.062 118.610 118.700 -0.046 0.000 2.214 526 N HA 0.121 4.805 4.740 -0.094 0.000 0.214 526 N C -0.751 174.768 175.510 0.015 0.000 1.132 526 N CA -0.054 52.992 53.050 -0.007 0.000 0.856 526 N CB 0.603 39.094 38.487 0.007 0.000 1.020 526 N HN 0.151 nan 8.380 nan 0.000 0.509 527 C N 0.821 120.119 119.300 -0.003 0.000 2.454 527 C HA 0.636 5.039 4.460 -0.094 0.000 0.336 527 C C 0.335 175.309 174.990 -0.026 0.000 1.189 527 C CA -0.876 58.139 59.018 -0.004 0.000 1.877 527 C CB 1.141 28.875 27.740 -0.009 0.000 2.348 527 C HN 0.149 nan 8.230 nan 0.000 0.508 528 L N 1.530 122.724 121.223 -0.050 0.000 2.323 528 L HA 0.846 5.129 4.340 -0.094 0.000 0.265 528 L C -0.879 175.893 176.870 -0.163 0.000 1.012 528 L CA -0.726 54.055 54.840 -0.100 0.000 0.820 528 L CB 1.641 43.640 42.059 -0.099 0.000 1.334 528 L HN 0.329 nan 8.230 nan 0.000 0.427 529 V N 0.811 120.571 119.914 -0.256 0.000 2.531 529 V HA 0.349 4.412 4.120 -0.094 0.000 0.301 529 V C -0.372 175.514 176.094 -0.348 0.000 1.034 529 V CA -0.884 61.190 62.300 -0.377 0.000 0.865 529 V CB 1.597 32.963 31.823 -0.762 0.000 0.995 529 V HN 0.897 nan 8.190 nan 0.000 0.424 530 N N 3.127 121.666 118.700 -0.269 0.000 2.418 530 N HA 0.125 4.809 4.740 -0.094 0.000 0.283 530 N C 0.857 176.252 175.510 -0.191 0.000 1.267 530 N CA -0.171 52.743 53.050 -0.226 0.000 0.975 530 N CB 0.277 38.681 38.487 -0.138 0.000 1.167 530 N HN 0.671 nan 8.380 nan 0.000 0.581 531 D N -1.544 118.781 120.400 -0.125 0.000 2.263 531 D HA -0.182 4.402 4.640 -0.094 0.000 0.208 531 D C 0.508 176.792 176.300 -0.028 0.000 0.971 531 D CA 1.201 55.165 54.000 -0.061 0.000 0.867 531 D CB -0.152 40.641 40.800 -0.012 0.000 0.929 531 D HN 0.484 nan 8.370 nan 0.000 0.492 532 Q N -0.388 119.390 119.800 -0.036 0.000 2.280 532 Q HA 0.232 4.516 4.340 -0.094 0.000 0.201 532 Q C 1.331 177.325 176.000 -0.011 0.000 0.890 532 Q CA 0.569 56.366 55.803 -0.010 0.000 0.947 532 Q CB 0.728 29.464 28.738 -0.003 0.000 1.081 532 Q HN 0.545 nan 8.270 nan 0.000 0.502 533 G N 0.576 109.344 108.800 -0.054 0.000 2.162 533 G HA2 -0.267 3.637 3.960 -0.094 0.000 0.260 533 G HA3 -0.267 3.637 3.960 -0.094 0.000 0.260 533 G C 0.277 175.125 174.900 -0.087 0.000 0.976 533 G CA 0.332 45.399 45.100 -0.055 0.000 0.655 533 G HN 0.249 nan 8.290 nan 0.000 0.533 534 V N 1.139 120.999 119.914 -0.090 0.000 2.508 534 V HA 0.415 4.478 4.120 -0.094 0.000 0.281 534 V C 1.031 177.060 176.094 -0.109 0.000 1.041 534 V CA -0.409 61.849 62.300 -0.071 0.000 1.016 534 V CB 1.585 33.382 31.823 -0.044 0.000 0.984 534 V HN 0.255 nan 8.190 nan 0.000 0.478 535 V N 6.336 126.200 119.914 -0.084 0.000 2.509 535 V HA 0.438 4.502 4.120 -0.094 0.000 0.284 535 V C 0.172 176.241 176.094 -0.042 0.000 1.047 535 V CA -0.644 61.604 62.300 -0.086 0.000 0.952 535 V CB 1.292 33.075 31.823 -0.066 0.000 0.988 535 V HN 0.857 nan 8.190 nan 0.000 0.469 536 K N 3.047 123.423 120.400 -0.040 0.000 2.422 536 K HA 0.615 4.879 4.320 -0.094 0.000 0.251 536 K C -1.319 175.294 176.600 0.022 0.000 0.933 536 K CA -0.888 55.399 56.287 -0.000 0.000 0.798 536 K CB 2.659 35.162 32.500 0.005 0.000 1.238 536 K HN 0.373 nan 8.250 nan 0.000 0.428 537 V N 1.932 121.875 119.914 0.048 0.000 2.572 537 V HA 0.106 4.170 4.120 -0.094 0.000 0.291 537 V C 0.406 176.651 176.094 0.251 0.000 1.039 537 V CA 0.354 62.709 62.300 0.090 0.000 1.055 537 V CB 1.187 33.023 31.823 0.022 0.000 0.969 537 V HN 0.852 nan 8.190 nan 0.000 0.482 538 S N 2.101 117.961 115.700 0.266 0.000 3.255 538 S HA 0.450 4.864 4.470 -0.094 0.000 0.305 538 S C 0.019 174.841 174.600 0.370 0.000 1.067 538 S CA 0.151 58.512 58.200 0.269 0.000 0.966 538 S CB 0.971 64.201 63.200 0.050 0.000 1.366 538 S HN 0.967 nan 8.310 nan 0.000 0.717 539 D N -0.359 120.098 120.400 0.095 0.000 2.699 539 D HA -0.160 4.424 4.640 -0.094 0.000 0.239 539 D C -0.727 175.601 176.300 0.048 0.000 1.136 539 D CA 1.359 55.395 54.000 0.060 0.000 0.668 539 D CB -1.728 39.157 40.800 0.142 0.000 1.060 539 D HN 0.422 nan 8.370 nan 0.000 0.429 540 F N -2.416 117.471 119.950 -0.106 0.000 2.588 540 F HA 0.723 5.190 4.527 -0.100 0.000 0.310 540 F C 1.200 176.926 175.800 -0.124 0.000 1.082 540 F CA -0.071 57.842 58.000 -0.144 0.000 0.929 540 F CB 1.258 40.185 39.000 -0.122 0.000 1.254 540 F HN 0.153 nan 8.300 nan 0.000 0.455 541 G N 2.147 110.948 108.800 0.002 0.000 2.596 541 G HA2 -0.341 3.563 3.960 -0.094 0.000 0.295 541 G HA3 -0.341 3.563 3.960 -0.094 0.000 0.295 541 G C 0.691 175.480 174.900 -0.185 0.000 1.240 541 G CA 0.492 45.528 45.100 -0.108 0.000 0.985 541 G HN 0.991 nan 8.290 nan 0.000 0.555 542 L N 1.734 122.800 121.223 -0.262 0.000 2.127 542 L HA -0.091 4.192 4.340 -0.094 0.000 0.211 542 L C 3.282 180.046 176.870 -0.177 0.000 1.089 542 L CA 2.251 56.964 54.840 -0.211 0.000 0.757 542 L CB -0.576 41.254 42.059 -0.381 0.000 0.899 542 L HN 0.776 nan 8.230 nan 0.000 0.434 543 S N -0.460 115.043 115.700 -0.328 0.000 2.469 543 S HA -0.167 4.246 4.470 -0.094 0.000 0.238 543 S C 1.935 176.407 174.600 -0.212 0.000 0.998 543 S CA 0.550 58.574 58.200 -0.293 0.000 0.957 543 S CB -0.352 62.580 63.200 -0.448 0.000 0.764 543 S HN 0.410 nan 8.310 nan 0.000 0.514 544 R N -0.284 120.060 120.500 -0.261 0.000 2.096 544 R HA -0.046 4.238 4.340 -0.094 0.000 0.235 544 R C 1.727 177.773 176.300 -0.423 0.000 1.127 544 R CA 1.847 57.749 56.100 -0.331 0.000 0.968 544 R CB -0.426 29.588 30.300 -0.476 0.000 0.861 544 R HN 0.559 nan 8.270 nan 0.000 0.440 545 Y N -0.569 119.549 120.300 -0.304 0.000 2.314 545 Y HA -0.075 4.417 4.550 -0.096 0.000 0.294 545 Y C 2.320 178.169 175.900 -0.085 0.000 1.119 545 Y CA 0.435 58.252 58.100 -0.471 0.000 1.179 545 Y CB -0.262 37.840 38.460 -0.597 0.000 1.025 545 Y HN -0.219 nan 8.280 nan 0.000 0.541 546 V N 0.371 120.317 119.914 0.052 0.000 2.332 546 V HA -0.291 3.773 4.120 -0.094 0.000 0.248 546 V C 1.926 178.071 176.094 0.085 0.000 1.055 546 V CA 1.648 63.984 62.300 0.059 0.000 1.038 546 V CB -0.645 31.165 31.823 -0.021 0.000 0.651 546 V HN 0.403 nan 8.190 nan 0.000 0.450 547 L N -0.453 120.802 121.223 0.053 0.000 2.591 547 L HA 0.129 4.412 4.340 -0.094 0.000 0.228 547 L C 0.431 177.373 176.870 0.120 0.000 1.133 547 L CA 0.207 55.084 54.840 0.061 0.000 0.880 547 L CB -0.469 41.600 42.059 0.017 0.000 1.033 547 L HN 0.393 nan 8.230 nan 0.000 0.450 548 D N 1.152 121.701 120.400 0.249 0.000 2.689 548 D HA -0.215 4.369 4.640 -0.094 0.000 0.237 548 D C 0.268 176.709 176.300 0.236 0.000 1.148 548 D CA 0.855 55.070 54.000 0.358 0.000 0.656 548 D CB -0.976 39.915 40.800 0.151 0.000 1.050 548 D HN 0.433 nan 8.370 nan 0.000 0.426 549 D N 0.393 120.917 120.400 0.206 0.000 2.586 549 D HA -0.074 4.509 4.640 -0.094 0.000 0.234 549 D C 1.349 177.727 176.300 0.131 0.000 1.132 549 D CA 0.789 54.852 54.000 0.105 0.000 0.860 549 D CB 0.644 41.451 40.800 0.011 0.000 1.159 549 D HN 0.213 nan 8.370 nan 0.000 0.490 550 E N 2.520 122.771 120.200 0.085 0.000 2.208 550 E HA -0.194 4.100 4.350 -0.094 0.000 0.193 550 E C 1.022 177.679 176.600 0.094 0.000 0.988 550 E CA 0.395 56.837 56.400 0.070 0.000 0.828 550 E CB -0.048 29.684 29.700 0.052 0.000 0.763 550 E HN 0.695 nan 8.360 nan 0.000 0.478 551 Y N 1.426 121.726 120.300 -0.000 0.000 2.242 551 Y HA -0.190 4.303 4.550 -0.094 0.000 0.291 551 Y C 2.263 178.180 175.900 0.029 0.000 1.137 551 Y CA 1.740 59.844 58.100 0.007 0.000 1.181 551 Y CB -0.114 38.322 38.460 -0.041 0.000 0.989 551 Y HN -0.083 nan 8.280 nan 0.000 0.527 552 T N -0.861 113.744 114.554 0.085 0.000 2.770 552 T HA -0.154 4.140 4.350 -0.094 0.000 0.263 552 T C 2.065 176.854 174.700 0.149 0.000 1.039 552 T CA 1.632 63.761 62.100 0.050 0.000 1.142 552 T CB -0.620 68.218 68.868 -0.051 0.000 0.868 552 T HN 0.507 nan 8.240 nan 0.000 0.435 553 S N 1.977 117.788 115.700 0.184 0.000 2.481 553 S HA -0.029 4.385 4.470 -0.094 0.000 0.231 553 S C 1.937 176.519 174.600 -0.030 0.000 0.996 553 S CA 0.906 59.126 58.200 0.032 0.000 0.942 553 S CB -0.458 62.621 63.200 -0.202 0.000 0.768 553 S HN 0.512 nan 8.310 nan 0.000 0.520 554 S N 1.114 116.791 115.700 -0.038 0.000 2.597 554 S HA 0.258 4.671 4.470 -0.094 0.000 0.224 554 S C 0.965 175.504 174.600 -0.102 0.000 0.955 554 S CA 0.114 58.281 58.200 -0.057 0.000 0.933 554 S CB -0.600 62.580 63.200 -0.033 0.000 0.788 554 S HN 1.535 nan 8.310 nan 0.000 0.488 555 V N -1.946 117.897 119.914 -0.118 0.000 4.614 555 V HA -0.177 3.886 4.120 -0.094 0.000 0.246 555 V C 1.079 177.008 176.094 -0.276 0.000 0.564 555 V CA 0.960 63.171 62.300 -0.149 0.000 0.790 555 V CB -2.699 29.093 31.823 -0.051 0.000 0.747 555 V HN 1.762 nan 8.190 nan 0.000 1.119 556 G N -1.827 106.636 108.800 -0.563 0.000 2.176 556 G HA2 -0.232 3.672 3.960 -0.094 0.000 0.232 556 G HA3 -0.232 3.672 3.960 -0.094 0.000 0.232 556 G C 0.802 175.614 174.900 -0.146 0.000 0.986 556 G CA 1.213 45.910 45.100 -0.672 0.000 0.643 556 G HN 1.880 nan 8.290 nan 0.000 0.522 557 S N -0.162 115.484 115.700 -0.090 0.000 2.348 557 S HA -0.010 4.404 4.470 -0.094 0.000 0.221 557 S C 1.384 176.058 174.600 0.122 0.000 1.033 557 S CA 1.946 60.162 58.200 0.026 0.000 1.010 557 S CB -0.152 63.052 63.200 0.007 0.000 0.891 557 S HN 0.530 nan 8.310 nan 0.000 0.442 558 K N 0.944 121.422 120.400 0.129 0.000 2.183 558 K HA 0.165 4.428 4.320 -0.094 0.000 0.272 558 K C -1.118 175.698 176.600 0.360 0.000 1.113 558 K CA -0.358 56.052 56.287 0.205 0.000 0.949 558 K CB -0.241 32.343 32.500 0.139 0.000 1.365 558 K HN 0.246 nan 8.250 nan 0.000 0.420 559 F N 5.586 125.682 119.950 0.243 0.000 2.396 559 F HA 0.275 4.746 4.527 -0.092 0.000 0.343 559 F C -1.591 174.340 175.800 0.218 0.000 1.104 559 F CA -2.327 55.842 58.000 0.282 0.000 1.161 559 F CB 0.970 40.107 39.000 0.229 0.000 1.146 559 F HN 0.460 nan 8.300 nan 0.000 0.522 560 P HA 0.025 nan 4.420 nan 0.000 0.231 560 P C 0.937 178.383 177.300 0.243 0.000 1.756 560 P CA 0.307 63.408 63.100 0.002 0.000 0.990 560 P CB 0.057 31.632 31.700 -0.208 0.000 1.973 561 V N 2.190 122.331 119.914 0.378 0.000 2.324 561 V HA -0.278 3.786 4.120 -0.094 0.000 0.250 561 V C 2.453 178.647 176.094 0.166 0.000 1.060 561 V CA 1.969 64.455 62.300 0.309 0.000 1.042 561 V CB -0.887 31.057 31.823 0.202 0.000 0.650 561 V HN 0.368 nan 8.190 nan 0.000 0.450 562 R N -1.458 119.153 120.500 0.185 0.000 2.280 562 R HA -0.068 4.216 4.340 -0.094 0.000 0.207 562 R C 1.592 177.799 176.300 -0.154 0.000 1.043 562 R CA 0.907 56.939 56.100 -0.114 0.000 1.006 562 R CB -0.088 29.993 30.300 -0.365 0.000 0.885 562 R HN 0.582 nan 8.270 nan 0.000 0.467 563 W N 0.291 121.693 121.300 0.171 0.000 3.123 563 W HA 0.317 4.921 4.660 -0.092 0.000 0.383 563 W C -0.317 176.349 176.519 0.245 0.000 1.102 563 W CA -0.348 57.147 57.345 0.249 0.000 1.865 563 W CB 0.630 30.185 29.460 0.159 0.000 1.111 563 W HN -0.143 nan 8.180 nan 0.000 0.621 564 S N 2.143 117.962 115.700 0.198 0.000 2.475 564 S HA 0.391 4.804 4.470 -0.094 0.000 0.298 564 S C -2.081 172.024 174.600 -0.824 0.000 1.119 564 S CA -1.093 57.016 58.200 -0.151 0.000 1.085 564 S CB 2.075 65.286 63.200 0.018 0.000 1.028 564 S HN -0.166 nan 8.310 nan 0.000 0.489 565 P HA 0.248 nan 4.420 nan 0.000 0.274 565 P C -2.296 174.434 177.300 -0.950 0.000 1.246 565 P CA -1.494 60.500 63.100 -1.843 0.000 0.795 565 P CB -0.005 31.072 31.700 -1.040 0.000 1.006 566 P HA -0.180 nan 4.420 nan 0.000 0.216 566 P C 1.517 178.552 177.300 -0.442 0.000 1.150 566 P CA 1.633 64.445 63.100 -0.479 0.000 0.837 566 P CB -0.241 31.265 31.700 -0.324 0.000 0.786 567 E N -0.127 119.858 120.200 -0.357 0.000 2.268 567 E HA -0.087 4.207 4.350 -0.094 0.000 0.195 567 E C 1.725 178.146 176.600 -0.299 0.000 0.995 567 E CA 1.101 57.355 56.400 -0.243 0.000 0.836 567 E CB -1.184 28.481 29.700 -0.059 0.000 0.763 567 E HN 0.109 nan 8.360 nan 0.000 0.491 568 V N 1.561 121.231 119.914 -0.406 0.000 2.379 568 V HA -0.143 3.921 4.120 -0.094 0.000 0.243 568 V C 2.627 178.498 176.094 -0.373 0.000 1.035 568 V CA 1.071 63.083 62.300 -0.481 0.000 1.035 568 V CB -0.401 31.077 31.823 -0.576 0.000 0.673 568 V HN 0.185 nan 8.190 nan 0.000 0.457 569 L N -1.072 119.940 121.223 -0.352 0.000 2.131 569 L HA -0.189 4.094 4.340 -0.094 0.000 0.210 569 L C 2.432 179.087 176.870 -0.359 0.000 1.092 569 L CA 1.632 56.284 54.840 -0.313 0.000 0.759 569 L CB -0.390 41.501 42.059 -0.279 0.000 0.903 569 L HN 0.342 nan 8.230 nan 0.000 0.435 570 M N -2.041 117.259 119.600 -0.500 0.000 2.216 570 M HA -0.090 4.333 4.480 -0.094 0.000 0.264 570 M C 1.328 177.319 176.300 -0.515 0.000 1.080 570 M CA 1.789 56.676 55.300 -0.689 0.000 1.153 570 M CB 0.097 31.919 32.600 -1.298 0.000 1.356 570 M HN 0.149 nan 8.290 nan 0.000 0.432 571 Y N -1.656 118.560 120.300 -0.140 0.000 2.563 571 Y HA 0.275 4.769 4.550 -0.094 0.000 0.250 571 Y C 0.828 176.676 175.900 -0.088 0.000 1.126 571 Y CA -0.543 57.496 58.100 -0.101 0.000 1.231 571 Y CB 0.711 39.119 38.460 -0.087 0.000 1.288 571 Y HN 0.076 nan 8.280 nan 0.000 0.537 572 S N 1.063 116.735 115.700 -0.047 0.000 3.641 572 S HA -0.248 4.166 4.470 -0.094 0.000 0.346 572 S C 0.178 174.778 174.600 0.001 0.000 1.074 572 S CA 0.897 59.081 58.200 -0.028 0.000 1.026 572 S CB -1.320 61.989 63.200 0.181 0.000 0.908 572 S HN 0.451 nan 8.310 nan 0.000 0.479 573 K N 1.552 121.881 120.400 -0.118 0.000 2.150 573 K HA 0.486 4.750 4.320 -0.094 0.000 0.261 573 K C -0.521 175.991 176.600 -0.147 0.000 1.127 573 K CA -0.185 56.084 56.287 -0.031 0.000 0.989 573 K CB -0.345 32.173 32.500 0.030 0.000 1.475 573 K HN 0.148 nan 8.250 nan 0.000 0.391 574 F N 2.066 122.036 119.950 0.033 0.000 2.399 574 F HA 0.380 4.851 4.527 -0.094 0.000 0.342 574 F C 0.961 176.769 175.800 0.013 0.000 1.106 574 F CA 0.270 58.284 58.000 0.024 0.000 1.196 574 F CB 1.353 40.363 39.000 0.017 0.000 1.163 574 F HN 0.638 nan 8.300 nan 0.000 0.547 575 S N -0.648 115.158 115.700 0.176 0.000 2.655 575 S HA 0.246 4.660 4.470 -0.094 0.000 0.266 575 S C 0.517 175.179 174.600 0.104 0.000 1.149 575 S CA -0.252 58.011 58.200 0.105 0.000 0.818 575 S CB 0.694 63.931 63.200 0.061 0.000 1.130 575 S HN 0.624 nan 8.310 nan 0.000 0.476 576 S N 0.968 116.714 115.700 0.077 0.000 2.402 576 S HA -0.145 4.268 4.470 -0.094 0.000 0.233 576 S C 1.393 176.040 174.600 0.078 0.000 1.030 576 S CA 1.047 59.302 58.200 0.093 0.000 1.003 576 S CB -0.669 62.568 63.200 0.063 0.000 0.813 576 S HN 0.645 nan 8.310 nan 0.000 0.477 577 K N 1.855 122.285 120.400 0.051 0.000 2.365 577 K HA 0.106 4.370 4.320 -0.094 0.000 0.199 577 K C 2.440 179.116 176.600 0.128 0.000 1.045 577 K CA 1.122 57.439 56.287 0.050 0.000 0.962 577 K CB -0.675 31.847 32.500 0.037 0.000 0.759 577 K HN 0.731 nan 8.250 nan 0.000 0.469 578 S N 0.517 116.290 115.700 0.123 0.000 2.446 578 S HA -0.050 4.364 4.470 -0.094 0.000 0.225 578 S C 1.449 176.208 174.600 0.263 0.000 1.016 578 S CA 0.638 58.924 58.200 0.144 0.000 0.943 578 S CB 0.022 63.241 63.200 0.032 0.000 0.786 578 S HN 0.066 nan 8.310 nan 0.000 0.508 579 D N 1.875 122.436 120.400 0.268 0.000 2.123 579 D HA 0.063 4.647 4.640 -0.094 0.000 0.200 579 D C 1.929 178.497 176.300 0.447 0.000 0.976 579 D CA 0.630 54.856 54.000 0.376 0.000 0.831 579 D CB -0.220 40.833 40.800 0.422 0.000 0.974 579 D HN 0.282 nan 8.370 nan 0.000 0.469 580 I N 0.368 121.045 120.570 0.178 0.000 2.163 580 I HA -0.253 3.861 4.170 -0.094 0.000 0.243 580 I C 2.377 178.644 176.117 0.250 0.000 1.085 580 I CA 0.900 62.161 61.300 -0.065 0.000 1.347 580 I CB -0.970 36.870 38.000 -0.267 0.000 1.044 580 I HN 0.320 nan 8.210 nan 0.000 0.408 581 W N 2.373 123.768 121.300 0.158 0.000 2.335 581 W HA -0.246 4.357 4.660 -0.095 0.000 0.311 581 W C 2.605 179.357 176.519 0.389 0.000 1.213 581 W CA 2.417 59.933 57.345 0.285 0.000 1.274 581 W CB -0.363 29.234 29.460 0.230 0.000 1.148 581 W HN 0.155 nan 8.180 nan 0.000 0.498 582 A N 0.242 123.478 122.820 0.693 0.000 1.908 582 A HA -0.259 4.005 4.320 -0.094 0.000 0.218 582 A C 1.941 179.852 177.584 0.545 0.000 1.181 582 A CA 1.744 54.165 52.037 0.640 0.000 0.627 582 A CB -1.632 17.673 19.000 0.508 0.000 0.818 582 A HN 0.380 nan 8.150 nan 0.000 0.445 583 F N 1.224 121.397 119.950 0.371 0.000 2.126 583 F HA -0.070 4.400 4.527 -0.095 0.000 0.299 583 F C 2.294 178.228 175.800 0.224 0.000 1.096 583 F CA 1.574 59.762 58.000 0.312 0.000 1.255 583 F CB -0.747 38.517 39.000 0.439 0.000 0.997 583 F HN 0.199 nan 8.300 nan 0.000 0.479 584 G N 0.015 108.868 108.800 0.088 0.000 2.446 584 G HA2 -0.237 3.666 3.960 -0.094 0.000 0.217 584 G HA3 -0.237 3.666 3.960 -0.094 0.000 0.217 584 G C 1.737 176.764 174.900 0.212 0.000 1.168 584 G CA 1.313 46.303 45.100 -0.183 0.000 0.771 584 G HN 0.354 nan 8.290 nan 0.000 0.551 585 V N 0.832 121.006 119.914 0.434 0.000 2.407 585 V HA -0.140 3.923 4.120 -0.094 0.000 0.248 585 V C 2.670 178.936 176.094 0.287 0.000 1.055 585 V CA 1.588 64.056 62.300 0.280 0.000 1.049 585 V CB -0.506 31.318 31.823 0.001 0.000 0.662 585 V HN 0.362 nan 8.190 nan 0.000 0.455 586 L N -0.308 121.078 121.223 0.272 0.000 2.046 586 L HA -0.164 4.120 4.340 -0.094 0.000 0.208 586 L C 2.288 179.189 176.870 0.051 0.000 1.077 586 L CA 2.006 56.967 54.840 0.201 0.000 0.747 586 L CB -0.638 41.493 42.059 0.121 0.000 0.896 586 L HN 0.226 nan 8.230 nan 0.000 0.432 587 M N -2.251 117.265 119.600 -0.140 0.000 2.106 587 M HA -0.287 4.136 4.480 -0.094 0.000 0.259 587 M C 2.206 178.617 176.300 0.185 0.000 1.068 587 M CA 2.411 57.672 55.300 -0.065 0.000 1.100 587 M CB -0.703 31.769 32.600 -0.213 0.000 1.351 587 M HN 0.525 nan 8.290 nan 0.000 0.404 588 W N 1.538 122.869 121.300 0.052 0.000 2.358 588 W HA -0.180 4.423 4.660 -0.095 0.000 0.303 588 W C 2.065 178.595 176.519 0.018 0.000 1.208 588 W CA 1.681 59.064 57.345 0.062 0.000 1.274 588 W CB -0.072 29.414 29.460 0.043 0.000 1.138 588 W HN 0.195 nan 8.180 nan 0.000 0.515 589 E N 0.154 120.560 120.200 0.345 0.000 2.058 589 E HA -0.286 4.008 4.350 -0.094 0.000 0.194 589 E C 2.062 178.649 176.600 -0.022 0.000 0.997 589 E CA 2.006 58.523 56.400 0.196 0.000 0.801 589 E CB -0.551 29.326 29.700 0.294 0.000 0.746 589 E HN 0.388 nan 8.360 nan 0.000 0.450 590 I N -0.011 120.537 120.570 -0.037 0.000 2.142 590 I HA -0.286 3.828 4.170 -0.094 0.000 0.240 590 I C 1.986 177.914 176.117 -0.315 0.000 1.078 590 I CA 1.302 62.488 61.300 -0.191 0.000 1.343 590 I CB -0.259 37.605 38.000 -0.226 0.000 1.046 590 I HN 0.111 nan 8.210 nan 0.000 0.405 591 Y N 0.163 120.333 120.300 -0.216 0.000 2.574 591 Y HA -0.095 4.399 4.550 -0.093 0.000 0.294 591 Y C 2.344 178.037 175.900 -0.344 0.000 1.142 591 Y CA 0.740 58.694 58.100 -0.244 0.000 1.314 591 Y CB -0.072 38.259 38.460 -0.215 0.000 0.991 591 Y HN 0.069 nan 8.280 nan 0.000 0.555 592 S N -0.330 115.135 115.700 -0.391 0.000 2.557 592 S HA 0.171 4.584 4.470 -0.094 0.000 0.223 592 S C 0.525 174.985 174.600 -0.233 0.000 0.969 592 S CA -0.175 57.732 58.200 -0.488 0.000 0.927 592 S CB -0.246 62.303 63.200 -1.084 0.000 0.806 592 S HN 0.384 nan 8.310 nan 0.000 0.489 593 L N 1.018 122.144 121.223 -0.162 0.000 3.660 593 L HA -0.283 4.001 4.340 -0.094 0.000 0.440 593 L C 1.026 177.884 176.870 -0.020 0.000 1.262 593 L CA 0.188 54.988 54.840 -0.067 0.000 0.837 593 L CB -2.357 39.702 42.059 -0.001 0.000 1.689 593 L HN 0.535 nan 8.230 nan 0.000 0.890 594 G N -0.999 107.791 108.800 -0.017 0.000 2.136 594 G HA2 -0.272 3.631 3.960 -0.094 0.000 0.242 594 G HA3 -0.272 3.631 3.960 -0.094 0.000 0.242 594 G C 0.380 175.340 174.900 0.099 0.000 0.989 594 G CA 0.431 45.570 45.100 0.066 0.000 0.682 594 G HN 0.498 nan 8.290 nan 0.000 0.522 595 K N -0.209 120.227 120.400 0.060 0.000 2.414 595 K HA 0.332 4.596 4.320 -0.094 0.000 0.272 595 K C 1.010 177.774 176.600 0.274 0.000 0.993 595 K CA -0.231 56.138 56.287 0.137 0.000 0.964 595 K CB 0.553 33.113 32.500 0.100 0.000 0.925 595 K HN 0.358 nan 8.250 nan 0.000 0.487 596 M N 4.161 123.897 119.600 0.227 0.000 2.246 596 M HA 0.098 4.521 4.480 -0.094 0.000 0.350 596 M C -2.217 174.142 176.300 0.098 0.000 1.406 596 M CA -1.483 53.933 55.300 0.193 0.000 1.089 596 M CB 0.660 33.352 32.600 0.152 0.000 1.782 596 M HN 0.215 nan 8.290 nan 0.000 0.457 597 P HA 0.037 nan 4.420 nan 0.000 0.268 597 P C -1.424 175.570 177.300 -0.510 0.000 1.205 597 P CA 0.420 63.061 63.100 -0.764 0.000 0.771 597 P CB 0.033 31.155 31.700 -0.963 0.000 0.858 598 Y N -0.205 119.714 120.300 -0.635 0.000 3.091 598 Y HA -0.240 4.253 4.550 -0.094 0.000 0.189 598 Y C 1.596 177.287 175.900 -0.349 0.000 1.520 598 Y CA 0.721 58.530 58.100 -0.485 0.000 1.121 598 Y CB -2.616 35.696 38.460 -0.247 0.000 1.411 598 Y HN 0.520 nan 8.280 nan 0.000 0.459 599 E N 0.096 120.178 120.200 -0.197 0.000 2.265 599 E HA -0.185 4.109 4.350 -0.094 0.000 0.196 599 E C 1.300 177.850 176.600 -0.083 0.000 0.996 599 E CA 1.221 57.586 56.400 -0.058 0.000 0.832 599 E CB -0.001 29.724 29.700 0.041 0.000 0.756 599 E HN 0.477 nan 8.360 nan 0.000 0.491 600 R N 0.058 120.411 120.500 -0.245 0.000 2.432 600 R HA 0.269 4.553 4.340 -0.094 0.000 0.260 600 R C -0.483 175.809 176.300 -0.013 0.000 0.935 600 R CA -0.024 55.971 56.100 -0.175 0.000 1.080 600 R CB 0.132 30.286 30.300 -0.244 0.000 1.155 600 R HN 0.082 nan 8.270 nan 0.000 0.531 601 F N 0.788 120.743 119.950 0.008 0.000 2.507 601 F HA 0.332 4.802 4.527 -0.094 0.000 0.327 601 F C 1.273 177.067 175.800 -0.009 0.000 1.068 601 F CA -1.843 56.147 58.000 -0.017 0.000 0.965 601 F CB 0.972 39.934 39.000 -0.063 0.000 1.192 601 F HN -0.187 nan 8.300 nan 0.000 0.476 602 T N -1.524 113.145 114.554 0.191 0.000 2.766 602 T HA 0.121 4.414 4.350 -0.094 0.000 0.295 602 T C 1.089 175.820 174.700 0.053 0.000 1.024 602 T CA -0.588 61.569 62.100 0.095 0.000 1.018 602 T CB 0.568 69.465 68.868 0.048 0.000 1.002 602 T HN 0.412 nan 8.240 nan 0.000 0.532 603 N N 0.624 119.346 118.700 0.038 0.000 2.149 603 N HA -0.097 4.587 4.740 -0.094 0.000 0.188 603 N C 2.171 177.646 175.510 -0.059 0.000 1.019 603 N CA 1.354 54.407 53.050 0.004 0.000 0.857 603 N CB -0.772 37.749 38.487 0.056 0.000 0.997 603 N HN 0.635 nan 8.380 nan 0.000 0.426 604 S N 0.981 116.650 115.700 -0.051 0.000 2.355 604 S HA -0.076 4.337 4.470 -0.094 0.000 0.222 604 S C 1.746 176.258 174.600 -0.147 0.000 1.031 604 S CA 0.909 59.058 58.200 -0.086 0.000 0.993 604 S CB -0.164 62.999 63.200 -0.061 0.000 0.859 604 S HN 0.435 nan 8.310 nan 0.000 0.453 605 E N 0.637 120.735 120.200 -0.171 0.000 2.110 605 E HA -0.101 4.193 4.350 -0.094 0.000 0.193 605 E C 2.118 178.439 176.600 -0.464 0.000 0.988 605 E CA 1.398 57.592 56.400 -0.343 0.000 0.804 605 E CB -0.281 29.175 29.700 -0.407 0.000 0.745 605 E HN 0.405 nan 8.360 nan 0.000 0.458 606 T N 0.982 115.339 114.554 -0.329 0.000 2.652 606 T HA -0.211 4.083 4.350 -0.094 0.000 0.267 606 T C 2.042 176.533 174.700 -0.348 0.000 1.039 606 T CA 1.386 63.239 62.100 -0.411 0.000 1.153 606 T CB -0.313 68.262 68.868 -0.488 0.000 0.863 606 T HN 0.275 nan 8.240 nan 0.000 0.428 607 A N 1.452 124.116 122.820 -0.261 0.000 1.908 607 A HA -0.182 4.082 4.320 -0.094 0.000 0.218 607 A C 2.202 179.671 177.584 -0.192 0.000 1.181 607 A CA 1.878 53.785 52.037 -0.217 0.000 0.627 607 A CB -0.601 18.291 19.000 -0.181 0.000 0.818 607 A HN 0.602 nan 8.150 nan 0.000 0.445 608 E N -1.648 118.438 120.200 -0.189 0.000 2.072 608 E HA -0.211 4.082 4.350 -0.094 0.000 0.191 608 E C 1.951 178.465 176.600 -0.144 0.000 0.985 608 E CA 1.272 57.574 56.400 -0.165 0.000 0.801 608 E CB -0.282 29.313 29.700 -0.175 0.000 0.750 608 E HN 0.860 nan 8.360 nan 0.000 0.452 609 H N 1.121 120.023 119.070 -0.280 0.000 2.290 609 H HA -0.150 4.350 4.556 -0.094 0.000 0.298 609 H C 2.173 177.440 175.328 -0.102 0.000 1.087 609 H CA 2.292 58.219 56.048 -0.200 0.000 1.291 609 H CB -0.200 29.430 29.762 -0.221 0.000 1.369 609 H HN 0.280 nan 8.280 nan 0.000 0.492 610 I N -1.753 118.789 120.570 -0.047 0.000 2.394 610 I HA -0.025 4.088 4.170 -0.094 0.000 0.251 610 I C 2.446 178.515 176.117 -0.080 0.000 1.136 610 I CA 1.407 62.684 61.300 -0.037 0.000 1.425 610 I CB -0.554 37.447 38.000 0.001 0.000 1.079 610 I HN 0.288 nan 8.210 nan 0.000 0.425 611 A N 0.974 123.723 122.820 -0.119 0.000 2.019 611 A HA -0.188 4.076 4.320 -0.094 0.000 0.219 611 A C 2.208 179.737 177.584 -0.093 0.000 1.164 611 A CA 1.612 53.581 52.037 -0.113 0.000 0.644 611 A CB -0.699 18.225 19.000 -0.127 0.000 0.805 611 A HN 0.704 nan 8.150 nan 0.000 0.449 612 Q N -1.493 118.238 119.800 -0.114 0.000 2.415 612 Q HA 0.267 4.551 4.340 -0.094 0.000 0.206 612 Q C 1.093 177.038 176.000 -0.092 0.000 0.946 612 Q CA 0.321 56.060 55.803 -0.106 0.000 0.951 612 Q CB 0.026 28.683 28.738 -0.136 0.000 1.026 612 Q HN 0.848 nan 8.270 nan 0.000 0.510 613 G N 0.695 109.450 108.800 -0.074 0.000 2.148 613 G HA2 -0.276 3.628 3.960 -0.094 0.000 0.254 613 G HA3 -0.276 3.628 3.960 -0.094 0.000 0.254 613 G C 0.021 174.898 174.900 -0.038 0.000 0.981 613 G CA -0.049 45.032 45.100 -0.031 0.000 0.670 613 G HN 0.262 nan 8.290 nan 0.000 0.528 614 L N -0.176 120.952 121.223 -0.159 0.000 2.379 614 L HA 0.808 5.092 4.340 -0.094 0.000 0.269 614 L C 0.875 177.710 176.870 -0.058 0.000 1.084 614 L CA -0.998 53.703 54.840 -0.232 0.000 0.802 614 L CB 0.929 42.554 42.059 -0.724 0.000 1.175 614 L HN 0.045 nan 8.230 nan 0.000 0.448 615 R N 1.210 121.805 120.500 0.158 0.000 2.885 615 R HA 0.584 4.868 4.340 -0.094 0.000 0.260 615 R C -1.039 175.315 176.300 0.088 0.000 1.107 615 R CA -1.151 55.007 56.100 0.097 0.000 0.978 615 R CB 0.971 31.322 30.300 0.084 0.000 1.227 615 R HN 0.402 nan 8.270 nan 0.000 0.473 616 L N 2.423 123.382 121.223 -0.441 0.000 2.416 616 L HA 0.173 4.457 4.340 -0.094 0.000 0.272 616 L C 0.314 177.193 176.870 0.015 0.000 1.161 616 L CA -0.340 54.120 54.840 -0.634 0.000 0.845 616 L CB -0.175 40.947 42.059 -1.561 0.000 1.119 616 L HN 0.487 nan 8.230 nan 0.000 0.464 617 Y N 1.354 121.728 120.300 0.123 0.000 2.459 617 Y HA 0.145 4.639 4.550 -0.093 0.000 0.349 617 Y C 0.555 176.520 175.900 0.107 0.000 1.266 617 Y CA -1.087 57.088 58.100 0.125 0.000 1.483 617 Y CB 0.201 38.672 38.460 0.018 0.000 1.362 617 Y HN 0.490 nan 8.280 nan 0.000 0.628 618 R N 3.237 123.574 120.500 -0.272 0.000 2.351 618 R HA 0.259 4.543 4.340 -0.094 0.000 0.318 618 R C -2.586 173.628 176.300 -0.144 0.000 1.055 618 R CA -1.647 54.073 56.100 -0.633 0.000 0.968 618 R CB -0.107 29.579 30.300 -1.024 0.000 0.974 618 R HN 0.509 nan 8.270 nan 0.000 0.439 619 P HA -0.059 nan 4.420 nan 0.000 0.266 619 P C 0.077 177.296 177.300 -0.135 0.000 1.195 619 P CA -0.027 62.933 63.100 -0.233 0.000 0.768 619 P CB 0.514 31.982 31.700 -0.387 0.000 0.838 620 H N 1.777 120.849 119.070 0.004 0.000 2.390 620 H HA -0.105 4.395 4.556 -0.094 0.000 0.298 620 H C 1.614 176.941 175.328 -0.002 0.000 1.106 620 H CA 1.541 57.582 56.048 -0.010 0.000 1.297 620 H CB -0.378 29.378 29.762 -0.010 0.000 1.375 620 H HN 0.374 nan 8.280 nan 0.000 0.509 621 L N 0.244 121.553 121.223 0.143 0.000 2.478 621 L HA 0.090 4.374 4.340 -0.094 0.000 0.223 621 L C 1.175 178.162 176.870 0.195 0.000 1.140 621 L CA -0.013 54.931 54.840 0.172 0.000 0.842 621 L CB 0.007 42.179 42.059 0.189 0.000 0.953 621 L HN 0.063 nan 8.230 nan 0.000 0.452 622 A N 0.266 123.095 122.820 0.015 0.000 2.309 622 A HA 0.436 4.700 4.320 -0.094 0.000 0.290 622 A C 0.663 178.163 177.584 -0.141 0.000 1.206 622 A CA -0.426 51.438 52.037 -0.288 0.000 0.850 622 A CB 0.334 19.047 19.000 -0.477 0.000 1.118 622 A HN 0.278 nan 8.150 nan 0.000 0.523 623 S N 2.226 117.856 115.700 -0.116 0.000 2.596 623 S HA 0.107 4.520 4.470 -0.094 0.000 0.260 623 S C 0.716 175.295 174.600 -0.036 0.000 1.336 623 S CA -0.050 58.121 58.200 -0.049 0.000 0.993 623 S CB 0.466 63.652 63.200 -0.024 0.000 0.923 623 S HN 0.664 nan 8.310 nan 0.000 0.567 624 E N 1.071 121.268 120.200 -0.006 0.000 2.110 624 E HA -0.101 4.193 4.350 -0.094 0.000 0.193 624 E C 1.898 178.514 176.600 0.027 0.000 0.988 624 E CA 1.110 57.528 56.400 0.029 0.000 0.804 624 E CB -0.282 29.428 29.700 0.017 0.000 0.745 624 E HN 0.643 nan 8.360 nan 0.000 0.458 625 K N 0.543 120.941 120.400 -0.004 0.000 2.057 625 K HA -0.071 4.193 4.320 -0.094 0.000 0.207 625 K C 2.267 178.842 176.600 -0.041 0.000 1.049 625 K CA 0.902 57.178 56.287 -0.017 0.000 0.931 625 K CB -0.146 32.347 32.500 -0.011 0.000 0.714 625 K HN -0.013 nan 8.250 nan 0.000 0.440 626 V N 0.593 120.463 119.914 -0.074 0.000 2.358 626 V HA -0.250 3.814 4.120 -0.094 0.000 0.246 626 V C 2.088 178.099 176.094 -0.138 0.000 1.047 626 V CA 1.557 63.765 62.300 -0.153 0.000 1.035 626 V CB -0.556 31.059 31.823 -0.347 0.000 0.658 626 V HN 0.249 nan 8.190 nan 0.000 0.452 627 Y N 1.586 121.758 120.300 -0.213 0.000 2.224 627 Y HA -0.255 4.239 4.550 -0.094 0.000 0.289 627 Y C 2.652 178.482 175.900 -0.115 0.000 1.146 627 Y CA 2.058 60.065 58.100 -0.155 0.000 1.182 627 Y CB -0.769 37.632 38.460 -0.098 0.000 0.983 627 Y HN 0.249 nan 8.280 nan 0.000 0.524 628 T N 1.085 115.555 114.554 -0.141 0.000 2.699 628 T HA -0.235 4.059 4.350 -0.094 0.000 0.268 628 T C 2.006 176.582 174.700 -0.207 0.000 1.036 628 T CA 2.112 64.104 62.100 -0.179 0.000 1.147 628 T CB -0.469 68.350 68.868 -0.081 0.000 0.862 628 T HN 0.340 nan 8.240 nan 0.000 0.446 629 I N 1.640 122.102 120.570 -0.179 0.000 2.113 629 I HA -0.231 3.882 4.170 -0.094 0.000 0.238 629 I C 2.683 178.619 176.117 -0.303 0.000 1.070 629 I CA 1.680 62.882 61.300 -0.164 0.000 1.332 629 I CB -0.499 37.458 38.000 -0.073 0.000 1.044 629 I HN 0.342 nan 8.210 nan 0.000 0.402 630 M N -0.395 118.964 119.600 -0.402 0.000 2.108 630 M HA -0.281 4.143 4.480 -0.094 0.000 0.261 630 M C 2.495 178.006 176.300 -1.316 0.000 1.066 630 M CA 2.074 56.947 55.300 -0.712 0.000 1.107 630 M CB -1.197 31.079 32.600 -0.540 0.000 1.356 630 M HN 0.158 nan 8.290 nan 0.000 0.406 631 Y N 2.317 121.882 120.300 -1.226 0.000 2.274 631 Y HA -0.202 4.292 4.550 -0.094 0.000 0.290 631 Y C 2.831 178.322 175.900 -0.681 0.000 1.145 631 Y CA 1.973 59.422 58.100 -1.086 0.000 1.203 631 Y CB -0.224 37.703 38.460 -0.887 0.000 0.984 631 Y HN 0.602 nan 8.280 nan 0.000 0.533 632 S N -1.839 113.617 115.700 -0.407 0.000 2.442 632 S HA -0.214 4.199 4.470 -0.094 0.000 0.236 632 S C 1.863 176.278 174.600 -0.309 0.000 1.007 632 S CA 1.235 59.292 58.200 -0.239 0.000 0.965 632 S CB -1.379 61.735 63.200 -0.144 0.000 0.773 632 S HN 0.517 nan 8.310 nan 0.000 0.504 633 C N 0.246 119.210 119.300 -0.560 0.000 2.472 633 C HA 0.192 4.596 4.460 -0.094 0.000 0.278 633 C C 1.191 175.942 174.990 -0.398 0.000 1.447 633 C CA -0.531 58.203 59.018 -0.473 0.000 1.773 633 C CB -1.572 25.837 27.740 -0.552 0.000 1.793 633 C HN 0.759 nan 8.230 nan 0.000 0.544 634 W N -0.157 120.814 121.300 -0.549 0.000 2.926 634 W HA 0.301 4.904 4.660 -0.094 0.000 0.419 634 W C 0.863 177.192 176.519 -0.317 0.000 0.993 634 W CA -0.955 55.869 57.345 -0.868 0.000 2.025 634 W CB -1.491 27.176 29.460 -1.323 0.000 1.152 634 W HN 0.379 nan 8.180 nan 0.000 0.659 635 H N 1.754 120.812 119.070 -0.020 0.000 3.001 635 H HA -0.069 4.431 4.556 -0.094 0.000 0.334 635 H C 1.326 176.773 175.328 0.198 0.000 1.034 635 H CA 1.453 57.532 56.048 0.053 0.000 1.420 635 H CB 1.042 30.821 29.762 0.027 0.000 1.405 635 H HN 0.176 nan 8.280 nan 0.000 0.593 636 E N 3.729 124.100 120.200 0.285 0.000 2.058 636 E HA -0.142 4.151 4.350 -0.094 0.000 0.194 636 E C -0.094 176.682 176.600 0.293 0.000 0.997 636 E CA 1.083 57.644 56.400 0.268 0.000 0.801 636 E CB 0.179 29.962 29.700 0.138 0.000 0.746 636 E HN 0.483 nan 8.360 nan 0.000 0.450 637 K N 0.303 120.963 120.400 0.435 0.000 2.316 637 K HA 0.181 4.445 4.320 -0.094 0.000 0.289 637 K C 0.563 177.202 176.600 0.066 0.000 1.070 637 K CA 0.027 56.406 56.287 0.154 0.000 0.928 637 K CB 1.459 33.969 32.500 0.018 0.000 1.039 637 K HN 0.137 nan 8.250 nan 0.000 0.480 638 A N 3.722 126.578 122.820 0.060 0.000 1.917 638 A HA -0.246 4.018 4.320 -0.094 0.000 0.219 638 A C 1.549 179.127 177.584 -0.010 0.000 1.182 638 A CA 2.244 54.309 52.037 0.046 0.000 0.633 638 A CB -0.458 18.561 19.000 0.031 0.000 0.819 638 A HN 0.906 nan 8.150 nan 0.000 0.448 639 D N -0.899 119.475 120.400 -0.043 0.000 2.348 639 D HA -0.082 4.502 4.640 -0.094 0.000 0.216 639 D C 1.309 177.538 176.300 -0.119 0.000 0.970 639 D CA 0.895 54.855 54.000 -0.067 0.000 0.889 639 D CB -0.210 40.558 40.800 -0.053 0.000 0.912 639 D HN 0.409 nan 8.370 nan 0.000 0.524 640 E N 0.080 120.155 120.200 -0.209 0.000 2.442 640 E HA 0.084 4.377 4.350 -0.094 0.000 0.195 640 E C 0.400 176.881 176.600 -0.198 0.000 1.030 640 E CA 0.024 56.226 56.400 -0.331 0.000 0.869 640 E CB 0.222 29.379 29.700 -0.905 0.000 0.857 640 E HN 0.420 nan 8.360 nan 0.000 0.505 641 R N 1.973 122.410 120.500 -0.105 0.000 2.594 641 R HA 0.145 4.429 4.340 -0.094 0.000 0.272 641 R C -2.031 174.209 176.300 -0.101 0.000 1.074 641 R CA -1.308 54.756 56.100 -0.061 0.000 1.105 641 R CB -0.001 30.296 30.300 -0.006 0.000 1.008 641 R HN -0.015 nan 8.270 nan 0.000 0.472 642 P HA 0.004 nan 4.420 nan 0.000 0.274 642 P C -0.353 176.824 177.300 -0.204 0.000 1.256 642 P CA -0.318 62.699 63.100 -0.139 0.000 0.795 642 P CB 0.497 32.117 31.700 -0.134 0.000 1.038 643 T N -2.833 111.615 114.554 -0.177 0.000 2.847 643 T HA 0.282 4.575 4.350 -0.094 0.000 0.279 643 T C 1.050 175.593 174.700 -0.261 0.000 0.984 643 T CA -0.293 61.682 62.100 -0.209 0.000 0.988 643 T CB -0.029 68.788 68.868 -0.084 0.000 1.040 643 T HN 0.089 nan 8.240 nan 0.000 0.528 644 F N 0.154 120.034 119.950 -0.117 0.000 2.293 644 F HA 0.154 4.628 4.527 -0.090 0.000 0.300 644 F C 2.557 178.270 175.800 -0.144 0.000 1.086 644 F CA 0.882 58.768 58.000 -0.191 0.000 1.375 644 F CB -0.481 38.390 39.000 -0.216 0.000 1.045 644 F HN 0.625 nan 8.300 nan 0.000 0.516 645 K N 0.753 121.192 120.400 0.066 0.000 2.026 645 K HA -0.174 4.089 4.320 -0.094 0.000 0.208 645 K C 2.046 178.648 176.600 0.003 0.000 1.048 645 K CA 1.570 57.874 56.287 0.028 0.000 0.929 645 K CB -0.304 32.208 32.500 0.019 0.000 0.713 645 K HN 0.225 nan 8.250 nan 0.000 0.439 646 I N 0.935 121.491 120.570 -0.022 0.000 2.202 646 I HA -0.282 3.832 4.170 -0.094 0.000 0.242 646 I C 2.185 178.286 176.117 -0.027 0.000 1.091 646 I CA 0.943 62.225 61.300 -0.030 0.000 1.368 646 I CB -0.182 37.788 38.000 -0.049 0.000 1.058 646 I HN 0.169 nan 8.210 nan 0.000 0.410 647 L N -0.011 121.183 121.223 -0.048 0.000 2.042 647 L HA -0.247 4.037 4.340 -0.094 0.000 0.210 647 L C 2.574 179.454 176.870 0.017 0.000 1.076 647 L CA 1.092 55.917 54.840 -0.025 0.000 0.749 647 L CB -0.486 41.523 42.059 -0.084 0.000 0.893 647 L HN 0.288 nan 8.230 nan 0.000 0.432 648 L N -0.285 120.943 121.223 0.009 0.000 2.017 648 L HA -0.204 4.080 4.340 -0.094 0.000 0.208 648 L C 2.845 179.735 176.870 0.032 0.000 1.073 648 L CA 2.154 57.010 54.840 0.026 0.000 0.745 648 L CB -0.545 41.525 42.059 0.018 0.000 0.894 648 L HN 0.391 nan 8.230 nan 0.000 0.432 649 S N -0.755 114.958 115.700 0.021 0.000 2.368 649 S HA -0.197 4.216 4.470 -0.094 0.000 0.225 649 S C 1.900 176.512 174.600 0.021 0.000 1.030 649 S CA 1.306 59.518 58.200 0.019 0.000 0.999 649 S CB -0.892 62.314 63.200 0.011 0.000 0.844 649 S HN 0.549 nan 8.310 nan 0.000 0.459 650 N N 2.068 120.779 118.700 0.017 0.000 2.104 650 N HA 0.040 4.723 4.740 -0.094 0.000 0.190 650 N C 1.768 177.298 175.510 0.033 0.000 1.024 650 N CA 1.633 54.694 53.050 0.017 0.000 0.853 650 N CB -0.620 37.870 38.487 0.006 0.000 1.008 650 N HN 0.512 nan 8.380 nan 0.000 0.424 651 I N 0.806 121.409 120.570 0.055 0.000 2.252 651 I HA -0.214 3.900 4.170 -0.094 0.000 0.245 651 I C 2.062 178.217 176.117 0.064 0.000 1.102 651 I CA 0.728 62.075 61.300 0.078 0.000 1.385 651 I CB -0.190 37.885 38.000 0.125 0.000 1.064 651 I HN 0.056 nan 8.210 nan 0.000 0.414 652 L N 0.216 121.470 121.223 0.053 0.000 2.046 652 L HA -0.252 4.031 4.340 -0.094 0.000 0.208 652 L C 2.165 179.056 176.870 0.036 0.000 1.077 652 L CA 1.294 56.161 54.840 0.044 0.000 0.747 652 L CB -0.743 41.339 42.059 0.038 0.000 0.896 652 L HN 0.250 nan 8.230 nan 0.000 0.432 653 D N -0.329 120.089 120.400 0.030 0.000 2.123 653 D HA -0.160 4.424 4.640 -0.094 0.000 0.196 653 D C 2.290 178.606 176.300 0.026 0.000 0.992 653 D CA 1.150 55.164 54.000 0.024 0.000 0.833 653 D CB -0.210 40.600 40.800 0.017 0.000 0.954 653 D HN 0.104 nan 8.370 nan 0.000 0.455 654 V N 0.525 120.457 119.914 0.030 0.000 2.379 654 V HA -0.189 3.875 4.120 -0.094 0.000 0.245 654 V C 2.488 178.606 176.094 0.040 0.000 1.044 654 V CA 1.133 63.452 62.300 0.031 0.000 1.036 654 V CB -0.351 31.490 31.823 0.030 0.000 0.664 654 V HN 0.182 nan 8.190 nan 0.000 0.453 655 M N -0.233 119.396 119.600 0.049 0.000 2.108 655 M HA -0.214 4.209 4.480 -0.094 0.000 0.261 655 M C 1.880 178.204 176.300 0.040 0.000 1.066 655 M CA 1.896 57.226 55.300 0.051 0.000 1.107 655 M CB -0.416 32.216 32.600 0.054 0.000 1.356 655 M HN 0.345 nan 8.290 nan 0.000 0.406 656 D N -0.555 119.866 120.400 0.034 0.000 2.224 656 D HA -0.140 4.444 4.640 -0.094 0.000 0.205 656 D C 1.720 178.035 176.300 0.025 0.000 0.965 656 D CA 1.001 55.017 54.000 0.028 0.000 0.852 656 D CB -0.206 40.609 40.800 0.024 0.000 0.947 656 D HN 0.494 nan 8.370 nan 0.000 0.494 657 E N 0.324 120.539 120.200 0.025 0.000 2.216 657 E HA -0.067 4.226 4.350 -0.094 0.000 0.192 657 E C -0.167 176.448 176.600 0.025 0.000 0.988 657 E CA 0.299 56.712 56.400 0.022 0.000 0.834 657 E CB 0.419 30.131 29.700 0.020 0.000 0.772 657 E HN 0.183 nan 8.360 nan 0.000 0.479 658 E N 0.000 120.219 120.200 0.032 0.000 2.725 658 E HA 0.000 4.294 4.350 -0.094 0.000 0.291 658 E CA 0.000 56.422 56.400 0.037 0.000 0.976 658 E CB 0.000 29.720 29.700 0.033 0.000 0.812 658 E HN 0.000 nan 8.360 nan 0.000 0.440