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 3pj1_1_A DATA FIRST_RESID 391 DATA SEQUENCE GYGSWEIDPK DLTFLKELGT XXXGVVKYGK WRGQYDVAIK MIXXXXXSED DATA SEQUENCE EFIEEAKVMM NLSHEKLVQL YGVCTKQXXI FIITEYMANG CLLNYLREMR DATA SEQUENCE XXFQTQQLLE MCKDVCEAME YLESKQFLHR DLAARNCLVN DQGVVKVSDF DATA SEQUENCE GLXXXXXXXX XXXXXXXXFP VRWSPPEVLM YSKFSSKSDI WAFGVLMWEI DATA SEQUENCE YSLGKMPYER FTNSETAEHI AQGLRLYRPH LASEKVYTIM YSCWHEKADE DATA SEQUENCE RPTFKILLSN ILDVMDEES 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 3.957 3.960 -0.005 0.000 0.244 391 G C 0.000 174.721 174.900 -0.298 0.000 0.946 391 G CA 0.000 44.974 45.100 -0.211 0.000 0.502 392 Y N 1.301 121.675 120.300 0.124 0.000 2.607 392 Y HA 0.396 4.942 4.550 -0.006 0.000 0.266 392 Y C 1.940 177.978 175.900 0.229 0.000 1.178 392 Y CA 0.550 58.765 58.100 0.191 0.000 1.226 392 Y CB 0.632 39.219 38.460 0.211 0.000 1.144 392 Y HN 1.301 nan 8.280 nan 0.000 0.528 393 G N 1.233 110.161 108.800 0.213 0.000 2.629 393 G HA2 -0.476 3.481 3.960 -0.005 0.000 0.313 393 G HA3 -0.476 3.481 3.960 -0.005 0.000 0.313 393 G C 1.553 176.508 174.900 0.091 0.000 1.217 393 G CA 1.120 46.295 45.100 0.125 0.000 0.994 393 G HN 0.578 nan 8.290 nan 0.000 0.549 394 S N -0.521 115.156 115.700 -0.038 0.000 2.469 394 S HA -0.088 4.379 4.470 -0.005 0.000 0.238 394 S C 1.824 176.317 174.600 -0.179 0.000 0.998 394 S CA 1.933 60.028 58.200 -0.175 0.000 0.957 394 S CB -0.442 62.548 63.200 -0.350 0.000 0.764 394 S HN 0.660 nan 8.310 nan 0.000 0.514 395 W N 1.591 122.937 121.300 0.077 0.000 2.678 395 W HA 0.326 4.984 4.660 -0.003 0.000 0.256 395 W C 0.973 177.547 176.519 0.091 0.000 1.280 395 W CA -0.513 56.872 57.345 0.065 0.000 1.345 395 W CB 0.081 29.579 29.460 0.063 0.000 1.118 395 W HN 0.144 nan 8.180 nan 0.000 0.629 396 E N 1.264 121.654 120.200 0.317 0.000 2.299 396 E HA 0.129 4.477 4.350 -0.005 0.000 0.272 396 E C -0.425 176.314 176.600 0.232 0.000 1.043 396 E CA 0.273 56.838 56.400 0.274 0.000 0.895 396 E CB 0.582 30.427 29.700 0.242 0.000 1.011 396 E HN 0.104 nan 8.360 nan 0.000 0.432 397 I N 2.871 123.597 120.570 0.260 0.000 2.378 397 I HA 0.055 4.222 4.170 -0.005 0.000 0.291 397 I C 0.356 176.654 176.117 0.302 0.000 0.992 397 I CA -0.839 60.643 61.300 0.303 0.000 1.154 397 I CB 1.519 39.713 38.000 0.323 0.000 1.315 397 I HN 0.239 nan 8.210 nan 0.000 0.448 398 D N 9.415 129.994 120.400 0.298 0.000 2.382 398 D HA 0.052 4.689 4.640 -0.005 0.000 0.259 398 D C -1.437 175.003 176.300 0.234 0.000 1.224 398 D CA -1.721 52.412 54.000 0.222 0.000 0.894 398 D CB 1.366 42.261 40.800 0.159 0.000 1.127 398 D HN 0.258 nan 8.370 nan 0.000 0.487 399 P HA -0.134 nan 4.420 nan 0.000 0.222 399 P C 0.764 178.193 177.300 0.215 0.000 1.147 399 P CA 0.661 63.961 63.100 0.333 0.000 0.790 399 P CB 0.413 32.359 31.700 0.411 0.000 0.780 400 K N -0.137 120.338 120.400 0.125 0.000 2.432 400 K HA -0.008 4.309 4.320 -0.005 0.000 0.196 400 K C 1.227 177.791 176.600 -0.061 0.000 1.038 400 K CA 0.611 56.928 56.287 0.049 0.000 0.986 400 K CB -0.530 31.990 32.500 0.032 0.000 0.782 400 K HN 0.214 nan 8.250 nan 0.000 0.485 401 D N 0.428 120.752 120.400 -0.126 0.000 2.347 401 D HA 0.028 4.665 4.640 -0.005 0.000 0.213 401 D C 0.503 176.560 176.300 -0.405 0.000 0.985 401 D CA 0.208 53.962 54.000 -0.411 0.000 0.879 401 D CB 0.367 40.715 40.800 -0.754 0.000 0.919 401 D HN 0.123 nan 8.370 nan 0.000 0.526 402 L N 0.914 122.019 121.223 -0.196 0.000 2.350 402 L HA 0.257 4.594 4.340 -0.005 0.000 0.275 402 L C 0.502 177.188 176.870 -0.306 0.000 1.099 402 L CA -0.154 54.512 54.840 -0.289 0.000 0.808 402 L CB 1.360 43.184 42.059 -0.392 0.000 1.149 402 L HN -0.187 nan 8.230 nan 0.000 0.442 403 T N -0.499 113.801 114.554 -0.424 0.000 2.912 403 T HA 0.641 4.988 4.350 -0.005 0.000 0.288 403 T C -0.690 173.687 174.700 -0.540 0.000 1.030 403 T CA -0.570 61.353 62.100 -0.296 0.000 1.020 403 T CB 1.503 70.247 68.868 -0.208 0.000 1.056 403 T HN 0.124 nan 8.240 nan 0.000 0.480 404 F N 1.117 120.970 119.950 -0.162 0.000 2.460 404 F HA 0.501 5.026 4.527 -0.003 0.000 0.341 404 F C 0.734 176.450 175.800 -0.141 0.000 1.130 404 F CA -0.944 56.958 58.000 -0.163 0.000 0.962 404 F CB 1.377 40.311 39.000 -0.110 0.000 1.171 404 F HN 0.365 nan 8.300 nan 0.000 0.436 405 L N 2.303 123.486 121.223 -0.066 0.000 2.445 405 L HA 0.280 4.617 4.340 -0.005 0.000 0.207 405 L C -0.084 176.833 176.870 0.079 0.000 1.053 405 L CA 0.257 55.073 54.840 -0.041 0.000 0.841 405 L CB 0.361 42.309 42.059 -0.184 0.000 1.074 405 L HN 0.522 nan 8.230 nan 0.000 0.479 406 K N -0.460 120.015 120.400 0.126 0.000 2.587 406 K HA 0.317 4.634 4.320 -0.005 0.000 0.276 406 K C -1.209 175.487 176.600 0.159 0.000 0.956 406 K CA -0.743 55.634 56.287 0.151 0.000 0.857 406 K CB 1.921 34.523 32.500 0.170 0.000 1.431 406 K HN -0.205 nan 8.250 nan 0.000 0.420 407 E N 1.884 122.162 120.200 0.129 0.000 2.338 407 E HA 0.131 4.478 4.350 -0.005 0.000 0.272 407 E C -0.175 176.504 176.600 0.131 0.000 1.029 407 E CA -0.327 56.148 56.400 0.125 0.000 0.872 407 E CB 0.686 30.442 29.700 0.093 0.000 1.015 407 E HN 0.634 nan 8.360 nan 0.000 0.417 408 L N 2.767 124.074 121.223 0.140 0.000 2.537 408 L HA 0.421 4.758 4.340 -0.005 0.000 0.224 408 L C 0.917 177.850 176.870 0.105 0.000 1.065 408 L CA 0.256 55.179 54.840 0.137 0.000 0.860 408 L CB 0.653 42.817 42.059 0.175 0.000 1.086 408 L HN 0.641 nan 8.230 nan 0.000 0.482 409 G N -1.200 107.660 108.800 0.099 0.000 2.387 409 G HA2 0.425 4.382 3.960 -0.005 0.000 0.294 409 G HA3 0.425 4.382 3.960 -0.005 0.000 0.294 409 G C -1.644 173.304 174.900 0.080 0.000 1.509 409 G CA -0.018 45.131 45.100 0.081 0.000 0.806 409 G HN -0.226 nan 8.290 nan 0.000 0.546 415 V N 0.912 120.893 119.914 0.112 0.000 2.481 415 V HA 0.634 4.751 4.120 -0.005 0.000 0.286 415 V C -0.129 176.058 176.094 0.154 0.000 1.042 415 V CA -0.522 61.845 62.300 0.113 0.000 0.928 415 V CB 1.281 33.157 31.823 0.088 0.000 0.986 415 V HN 0.534 nan 8.190 nan 0.000 0.462 416 V N 5.237 125.234 119.914 0.139 0.000 2.487 416 V HA 0.537 4.654 4.120 -0.005 0.000 0.298 416 V C -0.170 176.017 176.094 0.155 0.000 1.028 416 V CA -0.851 61.539 62.300 0.150 0.000 0.860 416 V CB 1.696 33.596 31.823 0.128 0.000 0.991 416 V HN 0.874 nan 8.190 nan 0.000 0.427 417 K N 3.028 123.528 120.400 0.167 0.000 2.375 417 K HA 0.539 4.856 4.320 -0.005 0.000 0.249 417 K C -1.423 175.255 176.600 0.131 0.000 0.942 417 K CA -0.917 55.474 56.287 0.172 0.000 0.806 417 K CB 2.738 35.386 32.500 0.248 0.000 1.227 417 K HN 0.640 nan 8.250 nan 0.000 0.430 418 Y N 0.610 120.897 120.300 -0.022 0.000 2.299 418 Y HA 0.538 5.084 4.550 -0.006 0.000 0.326 418 Y C 0.060 175.824 175.900 -0.226 0.000 1.164 418 Y CA 0.258 58.233 58.100 -0.209 0.000 1.234 418 Y CB 1.060 39.299 38.460 -0.370 0.000 1.219 418 Y HN 0.716 nan 8.280 nan 0.000 0.497 419 G N 4.619 112.831 108.800 -0.980 0.000 2.731 419 G HA2 0.505 4.462 3.960 -0.005 0.000 0.309 419 G HA3 0.505 4.462 3.960 -0.005 0.000 0.309 419 G C -1.801 172.649 174.900 -0.749 0.000 1.273 419 G CA -1.224 43.317 45.100 -0.931 0.000 0.798 419 G HN 0.509 nan 8.290 nan 0.000 0.509 420 K N -1.003 119.118 120.400 -0.465 0.000 2.443 420 K HA 0.381 4.698 4.320 -0.005 0.000 0.251 420 K C -1.962 174.577 176.600 -0.102 0.000 0.972 420 K CA -0.669 55.490 56.287 -0.214 0.000 0.833 420 K CB 3.329 35.713 32.500 -0.194 0.000 1.317 420 K HN 0.491 nan 8.250 nan 0.000 0.441 421 W N 2.909 124.112 121.300 -0.162 0.000 2.329 421 W HA 0.248 4.904 4.660 -0.006 0.000 0.312 421 W C 0.118 176.472 176.519 -0.274 0.000 1.054 421 W CA -0.159 57.083 57.345 -0.171 0.000 1.245 421 W CB 0.638 30.075 29.460 -0.038 0.000 1.255 421 W HN 0.683 nan 8.180 nan 0.000 0.436 422 R N 4.465 124.527 120.500 -0.730 0.000 3.610 422 R HA -0.241 4.096 4.340 -0.005 0.000 0.274 422 R C 1.255 177.351 176.300 -0.341 0.000 1.123 422 R CA 1.153 56.867 56.100 -0.644 0.000 0.747 422 R CB -1.742 27.998 30.300 -0.932 0.000 1.149 422 R HN 1.220 nan 8.270 nan 0.000 0.471 423 G N -0.314 108.339 108.800 -0.245 0.000 2.200 423 G HA2 -0.418 3.539 3.960 -0.005 0.000 0.267 423 G HA3 -0.418 3.539 3.960 -0.005 0.000 0.267 423 G C 0.510 175.340 174.900 -0.117 0.000 0.993 423 G CA 1.166 46.173 45.100 -0.155 0.000 0.701 423 G HN 0.595 nan 8.290 nan 0.000 0.524 424 Q N -1.435 118.268 119.800 -0.162 0.000 2.252 424 Q HA 0.242 4.579 4.340 -0.005 0.000 0.195 424 Q C 0.261 176.246 176.000 -0.026 0.000 0.974 424 Q CA 0.285 55.986 55.803 -0.170 0.000 0.846 424 Q CB 0.351 28.859 28.738 -0.383 0.000 0.943 424 Q HN 0.528 nan 8.270 nan 0.000 0.516 425 Y N 1.819 122.214 120.300 0.159 0.000 2.308 425 Y HA 0.277 4.824 4.550 -0.006 0.000 0.329 425 Y C -0.393 175.598 175.900 0.153 0.000 1.111 425 Y CA -1.680 56.502 58.100 0.136 0.000 1.179 425 Y CB 0.474 38.977 38.460 0.072 0.000 1.201 425 Y HN 0.027 nan 8.280 nan 0.000 0.483 426 D N 2.380 122.989 120.400 0.347 0.000 2.424 426 D HA 0.332 4.969 4.640 -0.005 0.000 0.244 426 D C -0.198 176.329 176.300 0.378 0.000 1.134 426 D CA 0.331 54.526 54.000 0.324 0.000 0.881 426 D CB 1.227 42.301 40.800 0.456 0.000 1.191 426 D HN 0.461 nan 8.370 nan 0.000 0.445 427 V N -1.447 118.595 119.914 0.213 0.000 3.114 427 V HA 0.885 5.002 4.120 -0.005 0.000 0.308 427 V C -0.897 175.273 176.094 0.126 0.000 1.168 427 V CA -1.161 61.271 62.300 0.221 0.000 1.015 427 V CB 1.806 33.766 31.823 0.228 0.000 1.050 427 V HN 0.536 nan 8.190 nan 0.000 0.433 428 A N 3.239 126.141 122.820 0.136 0.000 2.317 428 A HA 0.934 5.251 4.320 -0.005 0.000 0.327 428 A C -0.652 176.952 177.584 0.035 0.000 1.178 428 A CA -0.695 51.421 52.037 0.131 0.000 0.817 428 A CB 0.724 19.837 19.000 0.189 0.000 1.189 428 A HN 0.984 nan 8.150 nan 0.000 0.489 429 I N 1.843 122.425 120.570 0.021 0.000 2.410 429 I HA 0.333 4.500 4.170 -0.005 0.000 0.286 429 I C -0.100 176.092 176.117 0.126 0.000 1.009 429 I CA -0.437 60.865 61.300 0.004 0.000 1.111 429 I CB 1.937 39.823 38.000 -0.191 0.000 1.262 429 I HN 0.691 nan 8.210 nan 0.000 0.443 430 K N 7.471 127.987 120.400 0.193 0.000 2.183 430 K HA 0.691 5.008 4.320 -0.005 0.000 0.274 430 K C -1.048 175.854 176.600 0.502 0.000 1.009 430 K CA -0.347 56.115 56.287 0.292 0.000 0.888 430 K CB 1.015 33.651 32.500 0.228 0.000 1.078 430 K HN 0.565 nan 8.250 nan 0.000 0.459 431 M N 5.507 125.357 119.600 0.417 0.000 2.383 431 M HA 0.357 4.834 4.480 -0.005 0.000 0.325 431 M C 0.031 176.322 176.300 -0.015 0.000 1.092 431 M CA -0.930 54.563 55.300 0.322 0.000 0.961 431 M CB 1.779 34.572 32.600 0.321 0.000 1.672 431 M HN 0.652 nan 8.290 nan 0.000 0.438 439 E N 1.798 122.014 120.200 0.026 0.000 2.072 439 E HA -0.093 4.254 4.350 -0.005 0.000 0.190 439 E C 0.951 177.621 176.600 0.117 0.000 0.982 439 E CA 1.533 57.959 56.400 0.043 0.000 0.803 439 E CB -0.122 29.582 29.700 0.007 0.000 0.755 439 E HN 0.679 nan 8.360 nan 0.000 0.453 440 D N 0.142 120.592 120.400 0.083 0.000 2.144 440 D HA -0.180 4.457 4.640 -0.005 0.000 0.200 440 D C 1.728 178.077 176.300 0.081 0.000 0.978 440 D CA 1.481 55.530 54.000 0.081 0.000 0.833 440 D CB 0.054 40.886 40.800 0.054 0.000 0.961 440 D HN 0.410 nan 8.370 nan 0.000 0.470 441 E N -0.874 119.373 120.200 0.079 0.000 2.371 441 E HA -0.126 4.221 4.350 -0.005 0.000 0.194 441 E C 1.831 178.471 176.600 0.067 0.000 1.012 441 E CA 0.131 56.563 56.400 0.053 0.000 0.860 441 E CB -0.502 29.221 29.700 0.040 0.000 0.811 441 E HN 0.354 nan 8.360 nan 0.000 0.502 442 F N 1.559 121.493 119.950 -0.028 0.000 2.134 442 F HA -0.083 4.445 4.527 0.003 0.000 0.299 442 F C 1.938 177.704 175.800 -0.057 0.000 1.097 442 F CA 1.081 59.059 58.000 -0.036 0.000 1.264 442 F CB -0.011 38.975 39.000 -0.023 0.000 1.001 442 F HN 0.051 nan 8.300 nan 0.000 0.479 443 I N 0.308 120.864 120.570 -0.024 0.000 3.059 443 I HA -0.092 4.075 4.170 -0.005 0.000 0.270 443 I C 2.101 178.096 176.117 -0.202 0.000 1.238 443 I CA 0.800 62.005 61.300 -0.157 0.000 1.478 443 I CB -0.656 37.348 38.000 0.006 0.000 1.097 443 I HN 0.074 nan 8.210 nan 0.000 0.455 444 E N 0.545 120.667 120.200 -0.131 0.000 2.160 444 E HA -0.302 4.045 4.350 -0.005 0.000 0.195 444 E C 1.930 178.416 176.600 -0.190 0.000 0.991 444 E CA 1.154 57.483 56.400 -0.119 0.000 0.810 444 E CB -0.013 29.647 29.700 -0.067 0.000 0.742 444 E HN 0.652 nan 8.360 nan 0.000 0.466 445 E N 0.136 120.173 120.200 -0.272 0.000 2.038 445 E HA -0.201 4.146 4.350 -0.005 0.000 0.195 445 E C 1.966 178.333 176.600 -0.388 0.000 1.000 445 E CA 1.299 57.495 56.400 -0.341 0.000 0.803 445 E CB -0.085 29.366 29.700 -0.416 0.000 0.750 445 E HN 0.193 nan 8.360 nan 0.000 0.448 446 A N 1.138 123.706 122.820 -0.420 0.000 1.933 446 A HA -0.206 4.111 4.320 -0.005 0.000 0.218 446 A C 2.024 179.335 177.584 -0.454 0.000 1.175 446 A CA 1.686 53.449 52.037 -0.458 0.000 0.628 446 A CB -0.396 18.321 19.000 -0.472 0.000 0.814 446 A HN 0.184 nan 8.150 nan 0.000 0.444 447 K N -0.423 119.770 120.400 -0.345 0.000 2.063 447 K HA -0.098 4.219 4.320 -0.005 0.000 0.208 447 K C 1.869 178.358 176.600 -0.185 0.000 1.048 447 K CA 1.471 57.617 56.287 -0.236 0.000 0.928 447 K CB -0.422 32.015 32.500 -0.105 0.000 0.713 447 K HN 0.324 nan 8.250 nan 0.000 0.442 448 V N 1.631 121.444 119.914 -0.168 0.000 2.343 448 V HA -0.247 3.870 4.120 -0.005 0.000 0.247 448 V C 2.219 178.224 176.094 -0.148 0.000 1.051 448 V CA 1.725 63.962 62.300 -0.104 0.000 1.036 448 V CB -0.364 31.427 31.823 -0.052 0.000 0.654 448 V HN 0.351 nan 8.190 nan 0.000 0.451 449 M N -1.451 117.996 119.600 -0.255 0.000 2.394 449 M HA -0.128 4.350 4.480 -0.005 0.000 0.264 449 M C 2.179 178.326 176.300 -0.254 0.000 1.073 449 M CA 1.596 56.773 55.300 -0.205 0.000 1.111 449 M CB -0.381 32.004 32.600 -0.358 0.000 1.401 449 M HN 0.275 nan 8.290 nan 0.000 0.448 450 M N 0.077 119.416 119.600 -0.436 0.000 2.267 450 M HA -0.190 4.287 4.480 -0.005 0.000 0.263 450 M C 1.068 177.351 176.300 -0.029 0.000 1.063 450 M CA 1.259 56.242 55.300 -0.527 0.000 1.090 450 M CB -0.277 31.960 32.600 -0.605 0.000 1.392 450 M HN 0.254 nan 8.290 nan 0.000 0.422 451 N N -0.257 118.433 118.700 -0.017 0.000 2.236 451 N HA 0.253 4.990 4.740 -0.005 0.000 0.196 451 N C -0.413 175.143 175.510 0.076 0.000 1.114 451 N CA 0.364 53.450 53.050 0.061 0.000 0.859 451 N CB 0.673 39.182 38.487 0.037 0.000 0.982 451 N HN 0.269 nan 8.380 nan 0.000 0.493 452 L N 0.159 121.425 121.223 0.071 0.000 2.333 452 L HA 0.451 4.788 4.340 -0.005 0.000 0.280 452 L C -0.233 176.714 176.870 0.128 0.000 1.004 452 L CA -0.463 54.456 54.840 0.130 0.000 0.820 452 L CB 2.127 44.175 42.059 -0.019 0.000 1.247 452 L HN -0.231 nan 8.230 nan 0.000 0.416 453 S N 2.557 118.316 115.700 0.099 0.000 2.668 453 S HA 0.531 4.998 4.470 -0.005 0.000 0.277 453 S C -1.516 172.843 174.600 -0.401 0.000 1.170 453 S CA -0.449 57.709 58.200 -0.071 0.000 0.994 453 S CB 0.810 64.028 63.200 0.032 0.000 1.051 453 S HN 0.715 nan 8.310 nan 0.000 0.484 454 H N 3.184 121.953 119.070 -0.502 0.000 3.064 454 H HA 0.274 4.827 4.556 -0.005 0.000 0.352 454 H C 0.557 175.695 175.328 -0.316 0.000 1.260 454 H CA -0.494 55.195 56.048 -0.598 0.000 1.160 454 H CB 1.943 31.150 29.762 -0.925 0.000 1.879 454 H HN 0.773 nan 8.280 nan 0.000 0.544 455 E N 2.128 121.927 120.200 -0.667 0.000 2.265 455 E HA -0.115 4.232 4.350 -0.005 0.000 0.196 455 E C 0.061 176.580 176.600 -0.135 0.000 0.996 455 E CA 0.904 57.097 56.400 -0.345 0.000 0.832 455 E CB 0.227 29.706 29.700 -0.368 0.000 0.756 455 E HN 0.270 nan 8.360 nan 0.000 0.491 456 K N 0.494 120.930 120.400 0.060 0.000 2.498 456 K HA 0.292 4.609 4.320 -0.005 0.000 0.207 456 K C -0.278 176.321 176.600 -0.002 0.000 1.033 456 K CA -0.393 55.932 56.287 0.062 0.000 1.138 456 K CB 0.391 32.948 32.500 0.096 0.000 0.860 456 K HN 0.065 nan 8.250 nan 0.000 0.490 457 L N 0.693 121.892 121.223 -0.041 0.000 2.385 457 L HA 0.305 4.642 4.340 -0.005 0.000 0.273 457 L C -0.541 176.318 176.870 -0.019 0.000 0.990 457 L CA -0.899 53.865 54.840 -0.127 0.000 0.821 457 L CB 2.029 43.901 42.059 -0.313 0.000 1.279 457 L HN -0.196 nan 8.230 nan 0.000 0.412 458 V N 3.907 123.883 119.914 0.102 0.000 2.539 458 V HA 0.006 4.123 4.120 -0.005 0.000 0.300 458 V C 0.300 176.456 176.094 0.103 0.000 1.019 458 V CA 0.055 62.412 62.300 0.095 0.000 1.160 458 V CB 0.464 32.353 31.823 0.110 0.000 0.901 458 V HN 0.814 nan 8.190 nan 0.000 0.481 459 Q N 4.574 124.362 119.800 -0.020 0.000 2.296 459 Q HA 0.395 4.732 4.340 -0.005 0.000 0.257 459 Q C -0.738 175.208 176.000 -0.091 0.000 0.942 459 Q CA -0.433 55.370 55.803 -0.000 0.000 0.939 459 Q CB 1.308 30.072 28.738 0.044 0.000 1.198 459 Q HN 0.668 nan 8.270 nan 0.000 0.429 460 L N 4.971 126.191 121.223 -0.004 0.000 2.490 460 L HA 0.034 4.371 4.340 -0.005 0.000 0.274 460 L C -0.480 176.575 176.870 0.309 0.000 1.201 460 L CA 1.102 55.922 54.840 -0.032 0.000 0.869 460 L CB 0.213 42.121 42.059 -0.251 0.000 1.123 460 L HN 0.909 nan 8.230 nan 0.000 0.484 461 Y N 3.516 123.893 120.300 0.128 0.000 2.522 461 Y HA 0.406 4.953 4.550 -0.005 0.000 0.277 461 Y C 1.348 177.405 175.900 0.261 0.000 1.104 461 Y CA -0.348 57.837 58.100 0.142 0.000 1.260 461 Y CB 0.903 39.358 38.460 -0.008 0.000 1.151 461 Y HN 0.758 nan 8.280 nan 0.000 0.539 462 G N -0.031 109.003 108.800 0.389 0.000 2.317 462 G HA2 0.373 4.330 3.960 -0.005 0.000 0.293 462 G HA3 0.373 4.330 3.960 -0.005 0.000 0.293 462 G C -1.977 173.030 174.900 0.179 0.000 1.287 462 G CA -0.250 45.069 45.100 0.365 0.000 0.850 462 G HN 0.078 nan 8.290 nan 0.000 0.515 463 V N -3.721 116.302 119.914 0.182 0.000 3.078 463 V HA 0.801 4.918 4.120 -0.005 0.000 0.311 463 V C -0.481 175.750 176.094 0.227 0.000 1.138 463 V CA -1.131 61.248 62.300 0.131 0.000 1.007 463 V CB 1.456 33.236 31.823 -0.071 0.000 1.045 463 V HN 1.308 nan 8.190 nan 0.000 0.432 464 C N 2.496 121.955 119.300 0.264 0.000 2.321 464 C HA 0.695 5.152 4.460 -0.005 0.000 0.323 464 C C 1.349 176.431 174.990 0.154 0.000 1.191 464 C CA 0.380 59.549 59.018 0.252 0.000 1.455 464 C CB 0.075 28.039 27.740 0.372 0.000 2.083 464 C HN 1.114 nan 8.230 nan 0.000 0.442 465 T N -1.754 112.900 114.554 0.168 0.000 2.975 465 T HA 0.103 4.450 4.350 -0.005 0.000 0.257 465 T C 1.184 175.948 174.700 0.106 0.000 1.003 465 T CA 0.025 62.218 62.100 0.155 0.000 0.932 465 T CB -0.006 69.030 68.868 0.280 0.000 1.087 465 T HN 0.550 nan 8.240 nan 0.000 0.512 466 K N 0.833 121.293 120.400 0.100 0.000 2.305 466 K HA 0.190 4.507 4.320 -0.005 0.000 0.199 466 K C 1.432 178.051 176.600 0.031 0.000 1.047 466 K CA 0.150 56.477 56.287 0.067 0.000 0.976 466 K CB 0.172 32.718 32.500 0.077 0.000 0.765 466 K HN 0.452 nan 8.250 nan 0.000 0.474 471 F N 5.737 125.820 119.950 0.221 0.000 2.522 471 F HA 0.714 5.239 4.527 -0.004 0.000 0.324 471 F C 0.082 176.021 175.800 0.232 0.000 1.077 471 F CA -1.100 57.056 58.000 0.259 0.000 0.944 471 F CB 1.611 40.744 39.000 0.221 0.000 1.175 471 F HN 0.070 nan 8.300 nan 0.000 0.468 472 I N 4.143 124.956 120.570 0.405 0.000 2.389 472 I HA 0.414 4.581 4.170 -0.005 0.000 0.288 472 I C -1.039 175.140 176.117 0.103 0.000 0.999 472 I CA -0.632 60.741 61.300 0.121 0.000 1.129 472 I CB 1.615 39.543 38.000 -0.121 0.000 1.288 472 I HN 0.297 nan 8.210 nan 0.000 0.444 473 I N 5.635 126.254 120.570 0.082 0.000 2.377 473 I HA 0.496 4.663 4.170 -0.005 0.000 0.293 473 I C 0.485 176.595 176.117 -0.012 0.000 0.987 473 I CA -0.030 61.312 61.300 0.070 0.000 1.185 473 I CB 1.911 40.004 38.000 0.154 0.000 1.341 473 I HN 0.634 nan 8.210 nan 0.000 0.455 474 T N 0.846 115.318 114.554 -0.137 0.000 2.831 474 T HA 0.561 4.908 4.350 -0.005 0.000 0.287 474 T C -0.421 173.805 174.700 -0.791 0.000 1.070 474 T CA -1.041 60.804 62.100 -0.425 0.000 1.010 474 T CB 1.301 70.011 68.868 -0.263 0.000 1.264 474 T HN 0.663 nan 8.240 nan 0.000 0.532 475 E N 0.279 119.793 120.200 -1.143 0.000 2.436 475 E HA 0.094 4.441 4.350 -0.005 0.000 0.262 475 E C -1.234 175.294 176.600 -0.120 0.000 1.063 475 E CA -0.722 55.275 56.400 -0.673 0.000 0.944 475 E CB 0.223 29.703 29.700 -0.366 0.000 0.950 475 E HN 0.610 nan 8.360 nan 0.000 0.444 476 Y N 3.332 123.605 120.300 -0.046 0.000 2.320 476 Y HA 0.247 4.793 4.550 -0.006 0.000 0.334 476 Y C -0.636 175.256 175.900 -0.014 0.000 1.055 476 Y CA -1.247 56.868 58.100 0.026 0.000 1.143 476 Y CB 1.131 39.689 38.460 0.163 0.000 1.193 476 Y HN 0.471 nan 8.280 nan 0.000 0.477 477 M N 7.195 126.456 119.600 -0.564 0.000 2.060 477 M HA 0.333 4.810 4.480 -0.005 0.000 0.342 477 M C 0.851 176.628 176.300 -0.871 0.000 1.031 477 M CA -0.338 54.633 55.300 -0.549 0.000 0.981 477 M CB 0.676 33.104 32.600 -0.286 0.000 1.376 477 M HN 0.916 nan 8.290 nan 0.000 0.397 478 A N 2.938 125.202 122.820 -0.927 0.000 1.972 478 A HA -0.103 4.214 4.320 -0.005 0.000 0.219 478 A C 1.554 178.932 177.584 -0.342 0.000 1.169 478 A CA 1.517 53.089 52.037 -0.777 0.000 0.635 478 A CB -0.233 18.561 19.000 -0.343 0.000 0.810 478 A HN 0.752 nan 8.150 nan 0.000 0.446 479 N N -0.248 118.289 118.700 -0.271 0.000 2.383 479 N HA 0.218 4.955 4.740 -0.005 0.000 0.192 479 N C 1.092 176.544 175.510 -0.097 0.000 1.141 479 N CA 0.938 53.907 53.050 -0.136 0.000 0.851 479 N CB 0.120 38.491 38.487 -0.195 0.000 0.976 479 N HN 0.611 nan 8.380 nan 0.000 0.465 480 G N 0.980 109.694 108.800 -0.143 0.000 2.569 480 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.259 480 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.259 480 G C 0.124 174.993 174.900 -0.051 0.000 1.263 480 G CA -0.045 45.015 45.100 -0.066 0.000 0.928 480 G HN 0.432 nan 8.290 nan 0.000 0.572 481 C N 0.202 119.506 119.300 0.007 0.000 2.637 481 C HA 0.472 4.929 4.460 -0.005 0.000 0.418 481 C C 2.379 177.400 174.990 0.051 0.000 1.319 481 C CA 0.385 59.415 59.018 0.020 0.000 1.949 481 C CB -0.096 27.668 27.740 0.040 0.000 2.639 481 C HN 1.261 nan 8.230 nan 0.000 0.594 482 L N 5.417 126.657 121.223 0.028 0.000 2.079 482 L HA -0.040 4.297 4.340 -0.005 0.000 0.210 482 L C 1.931 178.876 176.870 0.125 0.000 1.081 482 L CA 1.900 56.778 54.840 0.063 0.000 0.752 482 L CB -0.856 41.211 42.059 0.014 0.000 0.896 482 L HN 0.842 nan 8.230 nan 0.000 0.433 483 L N -0.039 121.243 121.223 0.099 0.000 2.012 483 L HA -0.233 4.104 4.340 -0.005 0.000 0.210 483 L C 2.134 179.077 176.870 0.122 0.000 1.073 483 L CA 1.995 56.902 54.840 0.111 0.000 0.748 483 L CB -0.969 41.153 42.059 0.105 0.000 0.891 483 L HN 0.395 nan 8.230 nan 0.000 0.431 484 N N -1.937 116.835 118.700 0.121 0.000 2.120 484 N HA -0.244 4.493 4.740 -0.005 0.000 0.188 484 N C 1.720 177.327 175.510 0.161 0.000 1.024 484 N CA 1.553 54.675 53.050 0.120 0.000 0.852 484 N CB -0.589 37.961 38.487 0.105 0.000 1.003 484 N HN 0.408 nan 8.380 nan 0.000 0.424 485 Y N 1.342 121.681 120.300 0.064 0.000 2.128 485 Y HA -0.128 4.419 4.550 -0.005 0.000 0.284 485 Y C 1.827 177.851 175.900 0.207 0.000 1.154 485 Y CA 1.448 59.615 58.100 0.112 0.000 1.149 485 Y CB -0.414 38.095 38.460 0.081 0.000 0.976 485 Y HN 0.022 nan 8.280 nan 0.000 0.505 486 L N -0.539 120.817 121.223 0.221 0.000 2.131 486 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 486 L C 2.334 179.289 176.870 0.141 0.000 1.092 486 L CA 1.491 56.437 54.840 0.177 0.000 0.759 486 L CB -0.364 41.737 42.059 0.069 0.000 0.903 486 L HN 0.136 nan 8.230 nan 0.000 0.435 487 R N -0.776 119.776 120.500 0.087 0.000 2.223 487 R HA 0.007 4.344 4.340 -0.005 0.000 0.198 487 R C 1.548 177.848 176.300 0.001 0.000 0.984 487 R CA 0.608 56.736 56.100 0.045 0.000 1.018 487 R CB 0.226 30.558 30.300 0.054 0.000 0.945 487 R HN 0.406 nan 8.270 nan 0.000 0.479 488 E N -1.113 119.075 120.200 -0.021 0.000 2.414 488 E HA 0.127 4.474 4.350 -0.005 0.000 0.208 488 E C -0.039 176.466 176.600 -0.159 0.000 0.820 488 E CA -0.045 56.319 56.400 -0.060 0.000 1.143 488 E CB 0.479 30.173 29.700 -0.009 0.000 1.150 488 E HN -0.039 nan 8.360 nan 0.000 0.540 489 M N 0.773 120.205 119.600 -0.280 0.000 2.513 489 M HA 0.372 4.849 4.480 -0.005 0.000 0.291 489 M C -0.207 175.575 176.300 -0.864 0.000 1.190 489 M CA -0.311 54.683 55.300 -0.509 0.000 0.960 489 M CB 1.150 33.286 32.600 -0.773 0.000 1.517 489 M HN -0.078 nan 8.290 nan 0.000 0.499 494 Q N -0.494 119.395 119.800 0.149 0.000 2.260 494 Q HA 0.445 4.783 4.340 -0.005 0.000 0.242 494 Q C 0.704 176.744 176.000 0.067 0.000 0.932 494 Q CA -0.007 55.846 55.803 0.083 0.000 0.891 494 Q CB 1.735 30.507 28.738 0.056 0.000 1.222 494 Q HN 0.843 nan 8.270 nan 0.000 0.453 495 T N -1.827 112.759 114.554 0.054 0.000 2.929 495 T HA -0.235 4.112 4.350 -0.005 0.000 0.271 495 T C 1.576 176.303 174.700 0.045 0.000 1.085 495 T CA 1.434 63.565 62.100 0.050 0.000 1.125 495 T CB -0.028 68.925 68.868 0.142 0.000 0.874 495 T HN 0.600 nan 8.240 nan 0.000 0.494 496 Q N 1.415 121.245 119.800 0.051 0.000 2.172 496 Q HA 0.013 4.350 4.340 -0.005 0.000 0.200 496 Q C 2.362 178.373 176.000 0.019 0.000 0.964 496 Q CA 1.465 57.297 55.803 0.049 0.000 0.855 496 Q CB -0.480 28.287 28.738 0.048 0.000 0.918 496 Q HN 0.753 nan 8.270 nan 0.000 0.444 497 Q N -0.508 119.296 119.800 0.008 0.000 2.124 497 Q HA -0.103 4.234 4.340 -0.005 0.000 0.202 497 Q C 2.057 177.972 176.000 -0.142 0.000 0.977 497 Q CA 1.315 57.106 55.803 -0.021 0.000 0.850 497 Q CB -0.104 28.671 28.738 0.063 0.000 0.901 497 Q HN 0.371 nan 8.270 nan 0.000 0.429 498 L N -0.037 121.042 121.223 -0.239 0.000 2.046 498 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 498 L C 2.310 179.015 176.870 -0.276 0.000 1.077 498 L CA 0.556 55.119 54.840 -0.462 0.000 0.747 498 L CB -0.440 41.086 42.059 -0.887 0.000 0.896 498 L HN 0.245 nan 8.230 nan 0.000 0.432 499 L N -0.217 120.979 121.223 -0.046 0.000 2.093 499 L HA -0.159 4.178 4.340 -0.005 0.000 0.208 499 L C 2.590 179.501 176.870 0.068 0.000 1.085 499 L CA 1.662 56.581 54.840 0.132 0.000 0.755 499 L CB -0.661 41.511 42.059 0.188 0.000 0.904 499 L HN 0.177 nan 8.230 nan 0.000 0.435 500 E N -0.554 119.657 120.200 0.019 0.000 2.058 500 E HA -0.262 4.085 4.350 -0.005 0.000 0.194 500 E C 2.168 178.769 176.600 0.002 0.000 0.997 500 E CA 1.912 58.320 56.400 0.013 0.000 0.801 500 E CB -0.255 29.445 29.700 0.000 0.000 0.746 500 E HN 0.552 nan 8.360 nan 0.000 0.450 501 M N -0.266 119.306 119.600 -0.047 0.000 2.108 501 M HA -0.224 4.253 4.480 -0.005 0.000 0.261 501 M C 2.695 179.008 176.300 0.021 0.000 1.066 501 M CA 1.307 56.575 55.300 -0.053 0.000 1.107 501 M CB -0.547 31.969 32.600 -0.139 0.000 1.356 501 M HN 0.166 nan 8.290 nan 0.000 0.406 502 C N 0.301 119.635 119.300 0.056 0.000 2.413 502 C HA -0.160 4.297 4.460 -0.005 0.000 0.276 502 C C 2.759 177.906 174.990 0.261 0.000 1.236 502 C CA 1.045 60.168 59.018 0.174 0.000 1.735 502 C CB -0.946 26.911 27.740 0.194 0.000 2.031 502 C HN 0.532 nan 8.230 nan 0.000 0.474 503 K N 0.868 121.366 120.400 0.163 0.000 2.032 503 K HA -0.183 4.134 4.320 -0.005 0.000 0.209 503 K C 1.593 178.243 176.600 0.084 0.000 1.048 503 K CA 1.959 58.320 56.287 0.123 0.000 0.927 503 K CB -0.263 32.286 32.500 0.081 0.000 0.712 503 K HN 0.387 nan 8.250 nan 0.000 0.441 504 D N 0.272 120.709 120.400 0.061 0.000 2.127 504 D HA -0.193 4.444 4.640 -0.005 0.000 0.190 504 D C 1.951 178.269 176.300 0.030 0.000 1.000 504 D CA 1.648 55.668 54.000 0.034 0.000 0.839 504 D CB -0.440 40.364 40.800 0.007 0.000 0.955 504 D HN 0.067 nan 8.370 nan 0.000 0.446 505 V N 0.495 120.456 119.914 0.078 0.000 2.343 505 V HA -0.253 3.864 4.120 -0.005 0.000 0.247 505 V C 2.748 178.827 176.094 -0.026 0.000 1.051 505 V CA 1.436 63.789 62.300 0.088 0.000 1.036 505 V CB -0.573 31.403 31.823 0.255 0.000 0.654 505 V HN 0.356 nan 8.190 nan 0.000 0.451 506 C N 0.260 119.569 119.300 0.014 0.000 2.429 506 C HA -0.169 4.288 4.460 -0.005 0.000 0.277 506 C C 2.723 177.563 174.990 -0.251 0.000 1.262 506 C CA 1.536 60.386 59.018 -0.279 0.000 1.733 506 C CB -0.964 26.702 27.740 -0.122 0.000 2.010 506 C HN 0.660 nan 8.230 nan 0.000 0.483 507 E N 0.446 120.573 120.200 -0.123 0.000 2.077 507 E HA -0.151 4.196 4.350 -0.005 0.000 0.193 507 E C 2.413 178.811 176.600 -0.336 0.000 0.989 507 E CA 1.377 57.707 56.400 -0.116 0.000 0.800 507 E CB -0.280 29.450 29.700 0.049 0.000 0.746 507 E HN 0.736 nan 8.360 nan 0.000 0.452 508 A N 1.200 123.826 122.820 -0.325 0.000 1.883 508 A HA -0.205 4.112 4.320 -0.005 0.000 0.217 508 A C 2.136 179.463 177.584 -0.429 0.000 1.186 508 A CA 1.462 53.243 52.037 -0.426 0.000 0.624 508 A CB -0.313 18.541 19.000 -0.244 0.000 0.822 508 A HN 0.126 nan 8.150 nan 0.000 0.444 509 M N -0.689 118.581 119.600 -0.550 0.000 2.254 509 M HA -0.050 4.427 4.480 -0.005 0.000 0.265 509 M C 1.979 177.813 176.300 -0.776 0.000 1.066 509 M CA 1.161 55.919 55.300 -0.905 0.000 1.123 509 M CB -1.231 30.283 32.600 -1.810 0.000 1.388 509 M HN 0.561 nan 8.290 nan 0.000 0.425 510 E N -0.199 119.713 120.200 -0.480 0.000 2.106 510 E HA -0.216 4.131 4.350 -0.005 0.000 0.192 510 E C 1.995 178.520 176.600 -0.126 0.000 0.984 510 E CA 1.152 57.458 56.400 -0.155 0.000 0.806 510 E CB -0.239 29.422 29.700 -0.064 0.000 0.750 510 E HN 0.543 nan 8.360 nan 0.000 0.458 511 Y N 1.348 121.442 120.300 -0.343 0.000 2.145 511 Y HA -0.183 4.364 4.550 -0.006 0.000 0.286 511 Y C 2.264 178.037 175.900 -0.211 0.000 1.145 511 Y CA 1.661 59.577 58.100 -0.306 0.000 1.148 511 Y CB -0.443 37.670 38.460 -0.579 0.000 0.981 511 Y HN -0.033 nan 8.280 nan 0.000 0.507 512 L N 0.293 121.352 121.223 -0.274 0.000 2.042 512 L HA -0.242 4.095 4.340 -0.005 0.000 0.210 512 L C 2.590 179.398 176.870 -0.103 0.000 1.076 512 L CA 2.039 56.752 54.840 -0.211 0.000 0.749 512 L CB -0.760 41.271 42.059 -0.047 0.000 0.893 512 L HN 0.359 nan 8.230 nan 0.000 0.432 513 E N 0.498 120.659 120.200 -0.065 0.000 2.058 513 E HA -0.270 4.077 4.350 -0.005 0.000 0.194 513 E C 2.201 178.789 176.600 -0.020 0.000 0.997 513 E CA 1.821 58.248 56.400 0.045 0.000 0.801 513 E CB 0.015 29.821 29.700 0.177 0.000 0.746 513 E HN 0.506 nan 8.360 nan 0.000 0.450 514 S N -0.327 115.315 115.700 -0.097 0.000 2.474 514 S HA -0.039 4.428 4.470 -0.005 0.000 0.235 514 S C 1.497 176.009 174.600 -0.146 0.000 0.997 514 S CA 0.580 58.716 58.200 -0.106 0.000 0.949 514 S CB 0.069 63.206 63.200 -0.105 0.000 0.766 514 S HN 0.106 nan 8.310 nan 0.000 0.517 515 K N 0.748 121.020 120.400 -0.212 0.000 2.372 515 K HA 0.224 4.541 4.320 -0.005 0.000 0.200 515 K C 0.100 176.687 176.600 -0.021 0.000 1.022 515 K CA 0.019 56.204 56.287 -0.170 0.000 1.125 515 K CB -0.068 32.236 32.500 -0.327 0.000 0.855 515 K HN 0.540 nan 8.250 nan 0.000 0.524 516 Q N -0.017 119.786 119.800 0.005 0.000 2.457 516 Q HA -0.219 4.118 4.340 -0.005 0.000 0.283 516 Q C -0.663 175.392 176.000 0.093 0.000 1.234 516 Q CA 0.566 56.397 55.803 0.047 0.000 0.877 516 Q CB -1.934 26.822 28.738 0.030 0.000 1.250 516 Q HN 0.257 nan 8.270 nan 0.000 0.481 517 F N 0.538 120.462 119.950 -0.043 0.000 2.420 517 F HA 0.502 5.026 4.527 -0.006 0.000 0.342 517 F C -0.510 175.304 175.800 0.023 0.000 1.113 517 F CA -1.159 56.828 58.000 -0.021 0.000 1.059 517 F CB 0.866 39.834 39.000 -0.052 0.000 1.128 517 F HN -0.045 nan 8.300 nan 0.000 0.475 518 L N 6.604 127.531 121.223 -0.494 0.000 2.272 518 L HA 0.230 4.567 4.340 -0.005 0.000 0.289 518 L C 1.177 177.862 176.870 -0.308 0.000 1.032 518 L CA -0.066 54.634 54.840 -0.234 0.000 0.810 518 L CB 0.888 42.856 42.059 -0.152 0.000 1.205 518 L HN 0.700 nan 8.230 nan 0.000 0.422 519 H N 3.956 123.031 119.070 0.008 0.000 2.307 519 H HA -0.021 4.532 4.556 -0.005 0.000 0.303 519 H C 0.869 176.219 175.328 0.035 0.000 1.073 519 H CA 1.957 58.080 56.048 0.124 0.000 1.338 519 H CB 0.549 30.420 29.762 0.183 0.000 1.389 519 H HN 0.637 nan 8.280 nan 0.000 0.503 520 R N -1.036 119.627 120.500 0.272 0.000 3.746 520 R HA -0.181 4.156 4.340 -0.005 0.000 0.465 520 R C -0.305 176.116 176.300 0.201 0.000 0.725 520 R CA 1.389 57.601 56.100 0.186 0.000 1.545 520 R CB -1.395 28.869 30.300 -0.059 0.000 2.197 520 R HN 0.318 nan 8.270 nan 0.000 0.438 521 D N 0.351 120.975 120.400 0.372 0.000 2.952 521 D HA 0.168 4.805 4.640 -0.005 0.000 0.373 521 D C -1.124 175.190 176.300 0.022 0.000 1.360 521 D CA -0.438 53.654 54.000 0.154 0.000 0.788 521 D CB 0.375 41.209 40.800 0.056 0.000 1.192 521 D HN 0.025 nan 8.370 nan 0.000 0.462 522 L N 1.627 122.798 121.223 -0.085 0.000 2.418 522 L HA 0.603 4.940 4.340 -0.005 0.000 0.274 522 L C -0.381 176.394 176.870 -0.158 0.000 1.135 522 L CA 0.361 55.040 54.840 -0.267 0.000 0.870 522 L CB 0.284 42.291 42.059 -0.088 0.000 1.154 522 L HN 0.246 nan 8.230 nan 0.000 0.462 523 A N 3.855 126.544 122.820 -0.218 0.000 2.586 523 A HA 0.670 4.987 4.320 -0.005 0.000 0.291 523 A C 0.435 177.970 177.584 -0.081 0.000 1.062 523 A CA -0.147 51.733 52.037 -0.261 0.000 0.666 523 A CB 0.155 18.543 19.000 -1.020 0.000 1.281 523 A HN 0.968 nan 8.150 nan 0.000 0.421 524 A N 0.545 123.403 122.820 0.063 0.000 1.978 524 A HA -0.138 4.179 4.320 -0.005 0.000 0.220 524 A C 1.963 179.559 177.584 0.020 0.000 1.170 524 A CA 2.090 54.169 52.037 0.070 0.000 0.636 524 A CB -0.681 18.403 19.000 0.140 0.000 0.810 524 A HN 1.169 nan 8.150 nan 0.000 0.448 525 R N -0.678 119.807 120.500 -0.025 0.000 2.159 525 R HA -0.086 4.251 4.340 -0.005 0.000 0.237 525 R C 0.307 176.587 176.300 -0.032 0.000 1.131 525 R CA 1.697 57.777 56.100 -0.034 0.000 0.982 525 R CB -0.491 29.759 30.300 -0.084 0.000 0.868 525 R HN 0.345 nan 8.270 nan 0.000 0.453 526 N N -0.040 118.631 118.700 -0.049 0.000 2.279 526 N HA 0.140 4.877 4.740 -0.005 0.000 0.226 526 N C -0.966 174.564 175.510 0.033 0.000 1.126 526 N CA -0.103 52.950 53.050 0.006 0.000 0.846 526 N CB 0.560 39.070 38.487 0.038 0.000 1.050 526 N HN 0.167 nan 8.380 nan 0.000 0.502 527 C N 0.552 119.857 119.300 0.009 0.000 2.493 527 C HA 0.622 5.079 4.460 -0.005 0.000 0.326 527 C C 0.311 175.292 174.990 -0.016 0.000 1.200 527 C CA -0.873 58.148 59.018 0.005 0.000 1.739 527 C CB 1.200 28.938 27.740 -0.004 0.000 2.300 527 C HN 0.185 nan 8.230 nan 0.000 0.500 528 L N 1.544 122.743 121.223 -0.040 0.000 2.301 528 L HA 0.851 5.188 4.340 -0.005 0.000 0.264 528 L C -0.912 175.867 176.870 -0.152 0.000 1.016 528 L CA -0.706 54.082 54.840 -0.086 0.000 0.821 528 L CB 1.787 43.798 42.059 -0.080 0.000 1.346 528 L HN 0.330 nan 8.230 nan 0.000 0.429 529 V N 1.004 120.779 119.914 -0.232 0.000 2.525 529 V HA 0.315 4.432 4.120 -0.005 0.000 0.299 529 V C -0.391 175.506 176.094 -0.328 0.000 1.034 529 V CA -0.930 61.158 62.300 -0.353 0.000 0.863 529 V CB 1.566 32.979 31.823 -0.683 0.000 0.999 529 V HN 0.882 nan 8.190 nan 0.000 0.423 530 N N 3.461 122.003 118.700 -0.264 0.000 2.366 530 N HA 0.091 4.828 4.740 -0.005 0.000 0.277 530 N C 0.949 176.342 175.510 -0.195 0.000 1.275 530 N CA 0.025 52.938 53.050 -0.228 0.000 0.964 530 N CB 0.292 38.686 38.487 -0.154 0.000 1.167 530 N HN 0.674 nan 8.380 nan 0.000 0.568 531 D N -1.232 119.086 120.400 -0.137 0.000 2.218 531 D HA -0.222 4.415 4.640 -0.005 0.000 0.204 531 D C 0.724 177.004 176.300 -0.034 0.000 0.976 531 D CA 1.437 55.394 54.000 -0.071 0.000 0.853 531 D CB -0.284 40.498 40.800 -0.029 0.000 0.939 531 D HN 0.700 nan 8.370 nan 0.000 0.481 532 Q N -0.562 119.212 119.800 -0.043 0.000 2.360 532 Q HA 0.263 4.600 4.340 -0.005 0.000 0.202 532 Q C 0.982 176.975 176.000 -0.012 0.000 0.915 532 Q CA 0.413 56.207 55.803 -0.015 0.000 0.943 532 Q CB 0.778 29.507 28.738 -0.015 0.000 1.064 532 Q HN 0.523 nan 8.270 nan 0.000 0.511 533 G N 0.859 109.620 108.800 -0.065 0.000 2.157 533 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.248 533 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.248 533 G C 0.222 175.045 174.900 -0.128 0.000 0.979 533 G CA 0.020 45.064 45.100 -0.093 0.000 0.650 533 G HN 0.225 nan 8.290 nan 0.000 0.529 534 V N 1.085 120.930 119.914 -0.116 0.000 2.572 534 V HA 0.395 4.512 4.120 -0.005 0.000 0.291 534 V C 1.071 177.084 176.094 -0.135 0.000 1.039 534 V CA -0.310 61.931 62.300 -0.098 0.000 1.055 534 V CB 1.595 33.373 31.823 -0.074 0.000 0.969 534 V HN 0.266 nan 8.190 nan 0.000 0.482 535 V N 6.370 126.219 119.914 -0.108 0.000 2.465 535 V HA 0.425 4.542 4.120 -0.005 0.000 0.279 535 V C 0.177 176.232 176.094 -0.066 0.000 1.045 535 V CA -0.654 61.583 62.300 -0.105 0.000 0.938 535 V CB 1.264 33.038 31.823 -0.081 0.000 0.986 535 V HN 0.852 nan 8.190 nan 0.000 0.467 536 K N 3.175 123.537 120.400 -0.063 0.000 2.371 536 K HA 0.617 4.934 4.320 -0.005 0.000 0.251 536 K C -1.248 175.346 176.600 -0.009 0.000 0.934 536 K CA -0.895 55.370 56.287 -0.037 0.000 0.798 536 K CB 2.659 35.135 32.500 -0.040 0.000 1.204 536 K HN 0.378 nan 8.250 nan 0.000 0.427 537 V N 1.949 121.859 119.914 -0.005 0.000 2.572 537 V HA 0.093 4.210 4.120 -0.005 0.000 0.291 537 V C 0.349 176.557 176.094 0.191 0.000 1.039 537 V CA 0.288 62.617 62.300 0.049 0.000 1.055 537 V CB 1.182 32.998 31.823 -0.010 0.000 0.969 537 V HN 0.791 nan 8.190 nan 0.000 0.482 538 S N 1.906 117.768 115.700 0.270 0.000 2.810 538 S HA 0.472 4.939 4.470 -0.005 0.000 0.315 538 S C -0.187 174.624 174.600 0.351 0.000 1.138 538 S CA -0.415 57.969 58.200 0.306 0.000 0.889 538 S CB 1.140 64.410 63.200 0.118 0.000 1.236 538 S HN 0.905 nan 8.310 nan 0.000 0.548 539 D N 0.187 120.637 120.400 0.083 0.000 2.737 539 D HA -0.185 4.452 4.640 -0.005 0.000 0.233 539 D C 0.327 176.569 176.300 -0.097 0.000 1.155 539 D CA 1.353 55.331 54.000 -0.038 0.000 0.667 539 D CB -1.473 39.346 40.800 0.032 0.000 1.060 539 D HN 0.476 nan 8.370 nan 0.000 0.427 540 F N -3.223 116.636 119.950 -0.152 0.000 2.698 540 F HA 0.363 4.889 4.527 -0.002 0.000 0.295 540 F C 2.073 177.813 175.800 -0.101 0.000 1.124 540 F CA 0.210 58.019 58.000 -0.318 0.000 1.426 540 F CB -0.284 38.643 39.000 -0.121 0.000 1.120 540 F HN -0.016 nan 8.300 nan 0.000 0.583 541 G N 1.643 110.111 108.800 -0.553 0.000 2.813 541 G HA2 0.195 4.152 3.960 -0.005 0.000 0.209 541 G HA3 0.195 4.152 3.960 -0.005 0.000 0.209 541 G C 0.724 175.500 174.900 -0.208 0.000 1.150 541 G CA -0.115 44.772 45.100 -0.355 0.000 0.785 541 G HN 0.244 nan 8.290 nan 0.000 0.535 560 P HA 0.095 nan 4.420 nan 0.000 0.235 560 P C 0.955 178.372 177.300 0.194 0.000 1.720 560 P CA 0.264 63.339 63.100 -0.042 0.000 1.003 560 P CB 0.157 31.728 31.700 -0.215 0.000 1.968 561 V N 1.943 122.060 119.914 0.338 0.000 2.282 561 V HA -0.274 3.844 4.120 -0.005 0.000 0.249 561 V C 2.511 178.718 176.094 0.187 0.000 1.057 561 V CA 1.926 64.410 62.300 0.306 0.000 1.032 561 V CB -0.840 31.115 31.823 0.221 0.000 0.645 561 V HN 0.356 nan 8.190 nan 0.000 0.447 562 R N -1.368 119.263 120.500 0.218 0.000 2.285 562 R HA -0.091 4.246 4.340 -0.005 0.000 0.213 562 R C 1.642 177.878 176.300 -0.107 0.000 1.068 562 R CA 1.029 57.104 56.100 -0.042 0.000 1.004 562 R CB -0.107 30.016 30.300 -0.294 0.000 0.873 562 R HN 0.585 nan 8.270 nan 0.000 0.467 563 W N 0.174 121.585 121.300 0.185 0.000 3.132 563 W HA 0.315 4.973 4.660 -0.003 0.000 0.364 563 W C -0.283 176.389 176.519 0.255 0.000 1.129 563 W CA -0.336 57.165 57.345 0.260 0.000 1.815 563 W CB 0.606 30.173 29.460 0.178 0.000 1.099 563 W HN -0.140 nan 8.180 nan 0.000 0.605 564 S N 2.044 117.862 115.700 0.197 0.000 2.475 564 S HA 0.395 4.862 4.470 -0.005 0.000 0.298 564 S C -2.103 171.998 174.600 -0.833 0.000 1.119 564 S CA -1.084 57.034 58.200 -0.136 0.000 1.085 564 S CB 2.080 65.297 63.200 0.029 0.000 1.028 564 S HN -0.170 nan 8.310 nan 0.000 0.489 565 P HA 0.224 nan 4.420 nan 0.000 0.274 565 P C -2.114 174.616 177.300 -0.951 0.000 1.246 565 P CA -1.525 60.526 63.100 -1.749 0.000 0.795 565 P CB 0.072 31.221 31.700 -0.918 0.000 1.006 566 P HA -0.203 nan 4.420 nan 0.000 0.216 566 P C 1.427 178.415 177.300 -0.520 0.000 1.150 566 P CA 1.765 64.556 63.100 -0.514 0.000 0.843 566 P CB -0.188 31.306 31.700 -0.344 0.000 0.787 567 E N 0.280 120.207 120.200 -0.455 0.000 2.204 567 E HA -0.083 4.264 4.350 -0.005 0.000 0.194 567 E C 1.930 178.218 176.600 -0.520 0.000 0.989 567 E CA 0.992 57.109 56.400 -0.471 0.000 0.824 567 E CB -1.379 28.248 29.700 -0.121 0.000 0.756 567 E HN 0.096 nan 8.360 nan 0.000 0.477 568 V N 1.813 121.430 119.914 -0.496 0.000 2.323 568 V HA -0.207 3.911 4.120 -0.005 0.000 0.244 568 V C 2.702 178.526 176.094 -0.450 0.000 1.041 568 V CA 1.430 63.397 62.300 -0.556 0.000 1.025 568 V CB -0.492 30.977 31.823 -0.591 0.000 0.656 568 V HN 0.191 nan 8.190 nan 0.000 0.451 569 L N -1.128 119.851 121.223 -0.407 0.000 2.083 569 L HA -0.218 4.119 4.340 -0.005 0.000 0.209 569 L C 2.462 179.102 176.870 -0.383 0.000 1.083 569 L CA 1.733 56.367 54.840 -0.342 0.000 0.752 569 L CB -0.436 41.444 42.059 -0.298 0.000 0.899 569 L HN 0.331 nan 8.230 nan 0.000 0.433 570 M N -1.407 117.868 119.600 -0.543 0.000 2.287 570 M HA -0.070 4.407 4.480 -0.005 0.000 0.266 570 M C 0.529 176.561 176.300 -0.448 0.000 1.079 570 M CA 1.438 56.393 55.300 -0.576 0.000 1.146 570 M CB 0.305 32.415 32.600 -0.817 0.000 1.374 570 M HN 0.277 nan 8.290 nan 0.000 0.435 571 Y N -3.200 117.013 120.300 -0.145 0.000 2.830 571 Y HA 0.474 5.021 4.550 -0.005 0.000 0.248 571 Y C 0.363 176.202 175.900 -0.102 0.000 1.119 571 Y CA -1.141 56.894 58.100 -0.109 0.000 1.164 571 Y CB -0.845 37.567 38.460 -0.080 0.000 1.237 571 Y HN 0.059 nan 8.280 nan 0.000 0.598 572 S N 0.583 116.224 115.700 -0.097 0.000 3.641 572 S HA -0.215 4.252 4.470 -0.005 0.000 0.346 572 S C 0.198 174.779 174.600 -0.032 0.000 1.074 572 S CA 0.827 58.977 58.200 -0.083 0.000 1.026 572 S CB -0.789 62.501 63.200 0.150 0.000 0.908 572 S HN 0.473 nan 8.310 nan 0.000 0.479 573 K N 1.448 121.781 120.400 -0.112 0.000 2.127 573 K HA 0.317 4.634 4.320 -0.005 0.000 0.261 573 K C -0.463 176.056 176.600 -0.136 0.000 1.129 573 K CA -0.017 56.267 56.287 -0.005 0.000 0.993 573 K CB -0.439 32.123 32.500 0.102 0.000 1.410 573 K HN 0.275 nan 8.250 nan 0.000 0.380 574 F N 0.907 120.894 119.950 0.061 0.000 2.396 574 F HA 0.186 4.710 4.527 -0.004 0.000 0.343 574 F C 1.240 177.070 175.800 0.050 0.000 1.104 574 F CA 0.229 58.264 58.000 0.059 0.000 1.161 574 F CB 1.285 40.319 39.000 0.056 0.000 1.146 574 F HN 0.419 nan 8.300 nan 0.000 0.522 575 S N -0.425 115.409 115.700 0.224 0.000 2.661 575 S HA 0.263 4.731 4.470 -0.005 0.000 0.268 575 S C 0.614 175.307 174.600 0.154 0.000 1.162 575 S CA -0.197 58.093 58.200 0.149 0.000 0.817 575 S CB 0.752 64.011 63.200 0.098 0.000 1.141 575 S HN 0.611 nan 8.310 nan 0.000 0.477 576 S N 1.053 116.825 115.700 0.121 0.000 2.387 576 S HA -0.159 4.308 4.470 -0.005 0.000 0.230 576 S C 1.404 176.071 174.600 0.113 0.000 1.035 576 S CA 1.111 59.391 58.200 0.134 0.000 1.014 576 S CB -0.705 62.550 63.200 0.092 0.000 0.836 576 S HN 0.643 nan 8.310 nan 0.000 0.466 577 K N 1.832 122.283 120.400 0.084 0.000 2.365 577 K HA 0.112 4.429 4.320 -0.005 0.000 0.199 577 K C 2.484 179.181 176.600 0.161 0.000 1.045 577 K CA 1.123 57.458 56.287 0.080 0.000 0.962 577 K CB -0.711 31.829 32.500 0.065 0.000 0.759 577 K HN 0.736 nan 8.250 nan 0.000 0.469 578 S N 0.643 116.445 115.700 0.170 0.000 2.436 578 S HA -0.059 4.408 4.470 -0.005 0.000 0.228 578 S C 1.437 176.230 174.600 0.321 0.000 1.014 578 S CA 0.701 59.022 58.200 0.201 0.000 0.950 578 S CB -0.014 63.249 63.200 0.105 0.000 0.784 578 S HN 0.069 nan 8.310 nan 0.000 0.504 579 D N 1.769 122.365 120.400 0.328 0.000 2.149 579 D HA 0.064 4.701 4.640 -0.005 0.000 0.201 579 D C 1.896 178.492 176.300 0.494 0.000 0.972 579 D CA 0.559 54.819 54.000 0.434 0.000 0.835 579 D CB -0.210 40.881 40.800 0.484 0.000 0.966 579 D HN 0.293 nan 8.370 nan 0.000 0.476 580 I N 0.305 121.004 120.570 0.215 0.000 2.179 580 I HA -0.247 3.920 4.170 -0.005 0.000 0.242 580 I C 2.380 178.665 176.117 0.280 0.000 1.088 580 I CA 0.882 62.172 61.300 -0.017 0.000 1.357 580 I CB -1.029 36.840 38.000 -0.220 0.000 1.051 580 I HN 0.306 nan 8.210 nan 0.000 0.409 581 W N 2.369 123.781 121.300 0.186 0.000 2.317 581 W HA -0.271 4.386 4.660 -0.005 0.000 0.318 581 W C 2.612 179.372 176.519 0.401 0.000 1.227 581 W CA 2.594 60.120 57.345 0.303 0.000 1.269 581 W CB -0.411 29.193 29.460 0.240 0.000 1.155 581 W HN 0.166 nan 8.180 nan 0.000 0.484 582 A N 0.027 123.279 122.820 0.721 0.000 1.940 582 A HA -0.247 4.070 4.320 -0.005 0.000 0.219 582 A C 1.923 179.843 177.584 0.561 0.000 1.176 582 A CA 1.692 54.128 52.037 0.666 0.000 0.631 582 A CB -1.567 17.759 19.000 0.543 0.000 0.814 582 A HN 0.392 nan 8.150 nan 0.000 0.446 583 F N 1.199 121.379 119.950 0.384 0.000 2.134 583 F HA -0.014 4.510 4.527 -0.005 0.000 0.299 583 F C 2.270 178.210 175.800 0.233 0.000 1.097 583 F CA 1.450 59.643 58.000 0.322 0.000 1.264 583 F CB -0.730 38.536 39.000 0.444 0.000 1.001 583 F HN 0.195 nan 8.300 nan 0.000 0.479 584 G N 0.137 108.981 108.800 0.074 0.000 2.440 584 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.218 584 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.218 584 G C 1.723 176.739 174.900 0.193 0.000 1.154 584 G CA 1.344 46.324 45.100 -0.200 0.000 0.767 584 G HN 0.354 nan 8.290 nan 0.000 0.552 585 V N 0.821 120.997 119.914 0.436 0.000 2.343 585 V HA -0.131 3.986 4.120 -0.005 0.000 0.247 585 V C 2.660 178.941 176.094 0.312 0.000 1.051 585 V CA 1.538 64.022 62.300 0.306 0.000 1.036 585 V CB -0.544 31.300 31.823 0.035 0.000 0.654 585 V HN 0.352 nan 8.190 nan 0.000 0.451 586 L N -0.250 121.146 121.223 0.289 0.000 2.042 586 L HA -0.172 4.165 4.340 -0.005 0.000 0.210 586 L C 2.289 179.187 176.870 0.048 0.000 1.076 586 L CA 1.997 56.962 54.840 0.209 0.000 0.749 586 L CB -0.700 41.440 42.059 0.136 0.000 0.893 586 L HN 0.236 nan 8.230 nan 0.000 0.432 587 M N -2.333 117.173 119.600 -0.157 0.000 2.106 587 M HA -0.291 4.186 4.480 -0.005 0.000 0.259 587 M C 2.211 178.608 176.300 0.163 0.000 1.068 587 M CA 2.411 57.664 55.300 -0.077 0.000 1.100 587 M CB -0.726 31.733 32.600 -0.236 0.000 1.351 587 M HN 0.521 nan 8.290 nan 0.000 0.404 588 W N 1.596 122.920 121.300 0.041 0.000 2.358 588 W HA -0.177 4.480 4.660 -0.006 0.000 0.303 588 W C 2.052 178.584 176.519 0.022 0.000 1.208 588 W CA 1.702 59.081 57.345 0.057 0.000 1.274 588 W CB -0.082 29.411 29.460 0.055 0.000 1.138 588 W HN 0.198 nan 8.180 nan 0.000 0.515 589 E N 0.198 120.582 120.200 0.305 0.000 2.058 589 E HA -0.287 4.060 4.350 -0.005 0.000 0.194 589 E C 2.070 178.639 176.600 -0.051 0.000 0.997 589 E CA 2.056 58.546 56.400 0.150 0.000 0.801 589 E CB -0.592 29.284 29.700 0.292 0.000 0.746 589 E HN 0.386 nan 8.360 nan 0.000 0.450 590 I N 0.053 120.601 120.570 -0.037 0.000 2.127 590 I HA -0.292 3.875 4.170 -0.005 0.000 0.241 590 I C 2.082 178.031 176.117 -0.279 0.000 1.075 590 I CA 1.371 62.575 61.300 -0.161 0.000 1.334 590 I CB -0.334 37.560 38.000 -0.176 0.000 1.040 590 I HN 0.107 nan 8.210 nan 0.000 0.405 591 Y N 0.655 120.824 120.300 -0.219 0.000 2.497 591 Y HA -0.148 4.399 4.550 -0.005 0.000 0.292 591 Y C 2.669 178.370 175.900 -0.331 0.000 1.137 591 Y CA 1.227 59.186 58.100 -0.235 0.000 1.285 591 Y CB -0.194 38.147 38.460 -0.199 0.000 0.991 591 Y HN 0.240 nan 8.280 nan 0.000 0.556 592 S N -0.646 114.805 115.700 -0.415 0.000 2.577 592 S HA 0.100 4.567 4.470 -0.005 0.000 0.219 592 S C 0.633 175.084 174.600 -0.249 0.000 0.962 592 S CA -0.168 57.733 58.200 -0.498 0.000 0.921 592 S CB -0.689 61.823 63.200 -1.147 0.000 0.789 592 S HN 0.416 nan 8.310 nan 0.000 0.497 593 L N 0.563 121.685 121.223 -0.170 0.000 3.634 593 L HA -0.210 4.127 4.340 -0.005 0.000 0.423 593 L C 1.071 177.926 176.870 -0.025 0.000 1.253 593 L CA 0.210 55.014 54.840 -0.060 0.000 0.885 593 L CB -2.414 39.645 42.059 0.000 0.000 1.789 593 L HN 0.708 nan 8.230 nan 0.000 0.904 594 G N -0.892 107.887 108.800 -0.034 0.000 2.132 594 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.228 594 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.228 594 G C 0.298 175.246 174.900 0.079 0.000 1.000 594 G CA 0.360 45.490 45.100 0.049 0.000 0.693 594 G HN 0.471 nan 8.290 nan 0.000 0.515 595 K N -0.161 120.256 120.400 0.028 0.000 2.355 595 K HA 0.348 4.665 4.320 -0.005 0.000 0.270 595 K C 1.066 177.837 176.600 0.284 0.000 1.003 595 K CA -0.262 56.100 56.287 0.126 0.000 0.957 595 K CB 0.578 33.133 32.500 0.093 0.000 0.939 595 K HN 0.371 nan 8.250 nan 0.000 0.482 596 M N 4.537 124.282 119.600 0.241 0.000 2.246 596 M HA 0.092 4.569 4.480 -0.005 0.000 0.350 596 M C -2.207 174.162 176.300 0.115 0.000 1.406 596 M CA -1.417 54.010 55.300 0.212 0.000 1.089 596 M CB 0.617 33.319 32.600 0.170 0.000 1.782 596 M HN 0.225 nan 8.290 nan 0.000 0.457 597 P HA 0.013 nan 4.420 nan 0.000 0.268 597 P C -1.357 175.647 177.300 -0.493 0.000 1.205 597 P CA 0.443 63.081 63.100 -0.770 0.000 0.771 597 P CB -0.003 31.079 31.700 -1.029 0.000 0.858 598 Y N -0.237 119.751 120.300 -0.519 0.000 3.125 598 Y HA -0.261 4.285 4.550 -0.005 0.000 0.200 598 Y C 1.623 177.367 175.900 -0.260 0.000 1.373 598 Y CA 0.787 58.677 58.100 -0.350 0.000 1.180 598 Y CB -2.663 35.712 38.460 -0.142 0.000 1.381 598 Y HN 0.521 nan 8.280 nan 0.000 0.501 599 E N 0.352 120.481 120.200 -0.118 0.000 2.209 599 E HA -0.219 4.128 4.350 -0.005 0.000 0.196 599 E C 1.515 178.082 176.600 -0.055 0.000 0.993 599 E CA 1.632 58.018 56.400 -0.022 0.000 0.819 599 E CB -0.110 29.621 29.700 0.052 0.000 0.745 599 E HN 0.713 nan 8.360 nan 0.000 0.477 600 R N -0.422 119.948 120.500 -0.217 0.000 2.334 600 R HA 0.207 4.544 4.340 -0.005 0.000 0.216 600 R C -0.402 175.887 176.300 -0.017 0.000 0.905 600 R CA -0.217 55.781 56.100 -0.172 0.000 1.064 600 R CB 0.347 30.499 30.300 -0.247 0.000 1.046 600 R HN 0.032 nan 8.270 nan 0.000 0.508 601 F N 0.361 120.349 119.950 0.064 0.000 2.470 601 F HA 0.261 4.785 4.527 -0.006 0.000 0.329 601 F C 1.253 177.087 175.800 0.057 0.000 1.072 601 F CA -1.844 56.192 58.000 0.060 0.000 0.989 601 F CB 0.890 39.924 39.000 0.056 0.000 1.193 601 F HN -0.154 nan 8.300 nan 0.000 0.481 602 T N -1.730 112.978 114.554 0.257 0.000 2.754 602 T HA 0.160 4.507 4.350 -0.005 0.000 0.286 602 T C 1.087 175.856 174.700 0.115 0.000 0.997 602 T CA -0.623 61.565 62.100 0.147 0.000 0.982 602 T CB 0.597 69.521 68.868 0.092 0.000 1.027 602 T HN 0.401 nan 8.240 nan 0.000 0.529 603 N N 0.743 119.495 118.700 0.087 0.000 2.061 603 N HA -0.112 4.625 4.740 -0.005 0.000 0.193 603 N C 2.232 177.739 175.510 -0.006 0.000 1.030 603 N CA 1.585 54.669 53.050 0.056 0.000 0.856 603 N CB -0.942 37.599 38.487 0.090 0.000 1.023 603 N HN 0.652 nan 8.380 nan 0.000 0.424 604 S N 1.073 116.767 115.700 -0.011 0.000 2.359 604 S HA -0.126 4.341 4.470 -0.005 0.000 0.224 604 S C 1.797 176.329 174.600 -0.114 0.000 1.035 604 S CA 1.117 59.281 58.200 -0.059 0.000 1.018 604 S CB -0.233 62.940 63.200 -0.047 0.000 0.876 604 S HN 0.451 nan 8.310 nan 0.000 0.448 605 E N 0.495 120.636 120.200 -0.099 0.000 2.072 605 E HA -0.094 4.253 4.350 -0.005 0.000 0.191 605 E C 2.228 178.703 176.600 -0.209 0.000 0.985 605 E CA 1.428 57.711 56.400 -0.195 0.000 0.801 605 E CB -0.298 29.310 29.700 -0.153 0.000 0.750 605 E HN 0.402 nan 8.360 nan 0.000 0.452 606 T N 1.059 115.536 114.554 -0.127 0.000 2.652 606 T HA -0.232 4.115 4.350 -0.005 0.000 0.267 606 T C 2.038 176.559 174.700 -0.299 0.000 1.039 606 T CA 1.434 63.384 62.100 -0.249 0.000 1.153 606 T CB -0.371 68.297 68.868 -0.334 0.000 0.863 606 T HN 0.278 nan 8.240 nan 0.000 0.428 607 A N 1.530 124.211 122.820 -0.232 0.000 1.892 607 A HA -0.209 4.108 4.320 -0.005 0.000 0.218 607 A C 2.213 179.657 177.584 -0.233 0.000 1.188 607 A CA 1.983 53.886 52.037 -0.223 0.000 0.631 607 A CB -0.701 18.194 19.000 -0.174 0.000 0.822 607 A HN 0.604 nan 8.150 nan 0.000 0.447 608 E N -1.241 118.803 120.200 -0.260 0.000 2.058 608 E HA -0.249 4.098 4.350 -0.005 0.000 0.194 608 E C 1.917 178.315 176.600 -0.337 0.000 0.997 608 E CA 1.711 57.921 56.400 -0.317 0.000 0.801 608 E CB -0.294 29.156 29.700 -0.417 0.000 0.746 608 E HN 0.865 nan 8.360 nan 0.000 0.450 609 H N -0.270 118.636 119.070 -0.273 0.000 2.395 609 H HA -0.064 4.489 4.556 -0.005 0.000 0.299 609 H C 1.999 177.231 175.328 -0.160 0.000 1.070 609 H CA 0.752 56.660 56.048 -0.233 0.000 1.356 609 H CB 0.207 29.784 29.762 -0.307 0.000 1.401 609 H HN 0.089 nan 8.280 nan 0.000 0.524 610 I N 0.857 121.369 120.570 -0.096 0.000 2.163 610 I HA -0.237 3.930 4.170 -0.005 0.000 0.243 610 I C 2.599 178.676 176.117 -0.066 0.000 1.085 610 I CA 1.318 62.570 61.300 -0.080 0.000 1.347 610 I CB -1.413 36.484 38.000 -0.171 0.000 1.044 610 I HN 0.288 nan 8.210 nan 0.000 0.408 611 A N -0.016 122.731 122.820 -0.121 0.000 1.940 611 A HA -0.226 4.091 4.320 -0.005 0.000 0.219 611 A C 2.100 179.646 177.584 -0.063 0.000 1.176 611 A CA 1.358 53.330 52.037 -0.109 0.000 0.631 611 A CB -0.673 18.243 19.000 -0.140 0.000 0.814 611 A HN 0.569 nan 8.150 nan 0.000 0.446 612 Q N -1.577 118.190 119.800 -0.056 0.000 2.444 612 Q HA 0.275 4.612 4.340 -0.005 0.000 0.206 612 Q C 1.035 177.048 176.000 0.021 0.000 0.948 612 Q CA 0.349 56.139 55.803 -0.021 0.000 0.946 612 Q CB 0.041 28.765 28.738 -0.024 0.000 1.027 612 Q HN 0.884 nan 8.270 nan 0.000 0.513 613 G N 1.286 110.104 108.800 0.030 0.000 2.141 613 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.242 613 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.242 613 G C -0.099 174.848 174.900 0.079 0.000 0.982 613 G CA -0.055 45.078 45.100 0.054 0.000 0.662 613 G HN 0.381 nan 8.290 nan 0.000 0.527 614 L N 0.614 121.890 121.223 0.087 0.000 2.426 614 L HA 0.725 5.062 4.340 -0.005 0.000 0.271 614 L C 0.387 177.306 176.870 0.081 0.000 1.169 614 L CA -0.418 54.488 54.840 0.110 0.000 0.836 614 L CB 0.411 42.554 42.059 0.139 0.000 1.112 614 L HN 0.148 nan 8.230 nan 0.000 0.465 615 R N 4.380 124.926 120.500 0.077 0.000 2.795 615 R HA 0.482 4.819 4.340 -0.005 0.000 0.275 615 R C -1.132 175.094 176.300 -0.122 0.000 0.981 615 R CA -1.030 55.022 56.100 -0.081 0.000 0.917 615 R CB 1.471 31.775 30.300 0.008 0.000 1.202 615 R HN 0.651 nan 8.270 nan 0.000 0.469 616 L N 2.930 123.796 121.223 -0.595 0.000 2.525 616 L HA 0.041 4.378 4.340 -0.005 0.000 0.278 616 L C 0.415 177.250 176.870 -0.059 0.000 1.218 616 L CA -0.016 54.369 54.840 -0.758 0.000 0.878 616 L CB -0.235 40.834 42.059 -1.650 0.000 1.127 616 L HN 0.514 nan 8.230 nan 0.000 0.492 617 Y N 1.344 121.681 120.300 0.062 0.000 2.330 617 Y HA 0.267 4.814 4.550 -0.005 0.000 0.341 617 Y C 0.499 176.491 175.900 0.154 0.000 1.278 617 Y CA -1.291 56.883 58.100 0.124 0.000 1.453 617 Y CB 0.238 38.707 38.460 0.014 0.000 1.342 617 Y HN 0.474 nan 8.280 nan 0.000 0.590 618 R N 3.248 123.590 120.500 -0.264 0.000 2.351 618 R HA 0.263 4.600 4.340 -0.005 0.000 0.318 618 R C -2.620 173.609 176.300 -0.118 0.000 1.055 618 R CA -1.601 54.116 56.100 -0.637 0.000 0.968 618 R CB -0.067 29.539 30.300 -1.158 0.000 0.974 618 R HN 0.515 nan 8.270 nan 0.000 0.439 619 P HA 0.027 nan 4.420 nan 0.000 0.268 619 P C -0.294 176.962 177.300 -0.073 0.000 1.205 619 P CA 0.041 63.075 63.100 -0.108 0.000 0.771 619 P CB 0.580 32.114 31.700 -0.278 0.000 0.858 620 H N 1.073 120.158 119.070 0.026 0.000 2.390 620 H HA -0.137 4.416 4.556 -0.005 0.000 0.298 620 H C 1.488 176.824 175.328 0.013 0.000 1.106 620 H CA 1.316 57.366 56.048 0.003 0.000 1.297 620 H CB -0.343 29.419 29.762 -0.000 0.000 1.375 620 H HN 0.327 nan 8.280 nan 0.000 0.509 621 L N -0.067 121.255 121.223 0.164 0.000 2.395 621 L HA 0.069 4.406 4.340 -0.005 0.000 0.218 621 L C 1.057 178.062 176.870 0.226 0.000 1.130 621 L CA -0.207 54.745 54.840 0.187 0.000 0.826 621 L CB 0.021 42.191 42.059 0.184 0.000 0.941 621 L HN 0.181 nan 8.230 nan 0.000 0.451 622 A N 0.296 123.157 122.820 0.068 0.000 2.320 622 A HA 0.423 4.740 4.320 -0.005 0.000 0.287 622 A C 0.654 178.169 177.584 -0.114 0.000 1.181 622 A CA -0.400 51.508 52.037 -0.214 0.000 0.831 622 A CB 0.326 19.092 19.000 -0.391 0.000 1.102 622 A HN 0.280 nan 8.150 nan 0.000 0.513 623 S N 2.227 117.870 115.700 -0.096 0.000 2.596 623 S HA 0.112 4.579 4.470 -0.005 0.000 0.260 623 S C 0.739 175.317 174.600 -0.036 0.000 1.336 623 S CA -0.057 58.117 58.200 -0.044 0.000 0.993 623 S CB 0.480 63.667 63.200 -0.021 0.000 0.923 623 S HN 0.665 nan 8.310 nan 0.000 0.567 624 E N 1.193 121.387 120.200 -0.009 0.000 2.110 624 E HA -0.123 4.224 4.350 -0.005 0.000 0.193 624 E C 1.929 178.541 176.600 0.020 0.000 0.988 624 E CA 1.125 57.540 56.400 0.025 0.000 0.804 624 E CB -0.231 29.476 29.700 0.010 0.000 0.745 624 E HN 0.617 nan 8.360 nan 0.000 0.458 625 K N 0.595 120.989 120.400 -0.011 0.000 2.026 625 K HA -0.063 4.254 4.320 -0.005 0.000 0.208 625 K C 2.357 178.925 176.600 -0.053 0.000 1.048 625 K CA 0.743 57.014 56.287 -0.027 0.000 0.929 625 K CB -0.547 31.941 32.500 -0.020 0.000 0.713 625 K HN 0.025 nan 8.250 nan 0.000 0.439 626 V N 0.938 120.802 119.914 -0.084 0.000 2.295 626 V HA -0.266 3.851 4.120 -0.005 0.000 0.246 626 V C 2.250 178.253 176.094 -0.151 0.000 1.049 626 V CA 1.712 63.909 62.300 -0.171 0.000 1.024 626 V CB -0.630 30.967 31.823 -0.376 0.000 0.648 626 V HN 0.206 nan 8.190 nan 0.000 0.447 627 Y N 1.551 121.717 120.300 -0.224 0.000 2.181 627 Y HA -0.255 4.292 4.550 -0.005 0.000 0.288 627 Y C 2.671 178.487 175.900 -0.139 0.000 1.146 627 Y CA 2.067 60.066 58.100 -0.168 0.000 1.164 627 Y CB -0.819 37.574 38.460 -0.110 0.000 0.982 627 Y HN 0.255 nan 8.280 nan 0.000 0.515 628 T N 1.171 115.623 114.554 -0.170 0.000 2.699 628 T HA -0.232 4.115 4.350 -0.005 0.000 0.268 628 T C 2.030 176.595 174.700 -0.225 0.000 1.036 628 T CA 2.086 64.057 62.100 -0.214 0.000 1.147 628 T CB -0.479 68.324 68.868 -0.108 0.000 0.862 628 T HN 0.351 nan 8.240 nan 0.000 0.446 629 I N 1.681 122.137 120.570 -0.191 0.000 2.142 629 I HA -0.233 3.935 4.170 -0.005 0.000 0.240 629 I C 2.702 178.636 176.117 -0.305 0.000 1.078 629 I CA 1.693 62.889 61.300 -0.172 0.000 1.343 629 I CB -0.510 37.439 38.000 -0.085 0.000 1.046 629 I HN 0.354 nan 8.210 nan 0.000 0.405 630 M N -0.372 118.976 119.600 -0.420 0.000 2.117 630 M HA -0.262 4.215 4.480 -0.005 0.000 0.262 630 M C 2.501 177.978 176.300 -1.371 0.000 1.065 630 M CA 2.000 56.860 55.300 -0.732 0.000 1.114 630 M CB -1.074 31.194 32.600 -0.554 0.000 1.361 630 M HN 0.139 nan 8.290 nan 0.000 0.408 631 Y N 2.349 121.889 120.300 -1.267 0.000 2.274 631 Y HA -0.215 4.332 4.550 -0.005 0.000 0.290 631 Y C 2.906 178.375 175.900 -0.718 0.000 1.145 631 Y CA 2.168 59.585 58.100 -1.137 0.000 1.203 631 Y CB -0.216 37.700 38.460 -0.905 0.000 0.984 631 Y HN 0.616 nan 8.280 nan 0.000 0.533 632 S N -1.740 113.725 115.700 -0.391 0.000 2.442 632 S HA -0.221 4.246 4.470 -0.005 0.000 0.236 632 S C 1.870 176.303 174.600 -0.278 0.000 1.007 632 S CA 1.283 59.352 58.200 -0.218 0.000 0.965 632 S CB -1.384 61.730 63.200 -0.142 0.000 0.773 632 S HN 0.519 nan 8.310 nan 0.000 0.504 633 C N 0.157 119.140 119.300 -0.528 0.000 2.472 633 C HA 0.187 4.644 4.460 -0.005 0.000 0.278 633 C C 1.299 176.077 174.990 -0.352 0.000 1.447 633 C CA -0.528 58.231 59.018 -0.431 0.000 1.773 633 C CB -1.603 25.831 27.740 -0.510 0.000 1.793 633 C HN 0.759 nan 8.230 nan 0.000 0.544 634 W N -0.138 120.837 121.300 -0.542 0.000 3.102 634 W HA 0.294 4.951 4.660 -0.005 0.000 0.401 634 W C 0.928 177.256 176.519 -0.317 0.000 1.070 634 W CA -0.904 55.890 57.345 -0.919 0.000 1.921 634 W CB -1.500 27.177 29.460 -1.305 0.000 1.118 634 W HN 0.389 nan 8.180 nan 0.000 0.647 635 H N 1.913 120.987 119.070 0.006 0.000 3.034 635 H HA -0.065 4.488 4.556 -0.005 0.000 0.324 635 H C 1.431 176.887 175.328 0.214 0.000 1.015 635 H CA 1.325 57.421 56.048 0.079 0.000 1.429 635 H CB 0.974 30.764 29.762 0.047 0.000 1.429 635 H HN 0.179 nan 8.280 nan 0.000 0.585 636 E N 3.973 124.305 120.200 0.221 0.000 2.097 636 E HA -0.174 4.173 4.350 -0.005 0.000 0.196 636 E C -0.231 176.553 176.600 0.306 0.000 1.000 636 E CA 1.152 57.703 56.400 0.252 0.000 0.804 636 E CB 0.199 29.966 29.700 0.112 0.000 0.740 636 E HN 0.502 nan 8.360 nan 0.000 0.454 637 K N -0.019 120.668 120.400 0.479 0.000 2.285 637 K HA 0.248 4.565 4.320 -0.005 0.000 0.286 637 K C 0.532 177.207 176.600 0.124 0.000 1.072 637 K CA 0.016 56.430 56.287 0.211 0.000 0.913 637 K CB 1.597 34.157 32.500 0.101 0.000 1.067 637 K HN 0.076 nan 8.250 nan 0.000 0.479 638 A N 3.955 126.835 122.820 0.099 0.000 1.917 638 A HA -0.239 4.078 4.320 -0.005 0.000 0.219 638 A C 1.641 179.236 177.584 0.020 0.000 1.182 638 A CA 2.063 54.148 52.037 0.080 0.000 0.633 638 A CB -0.415 18.623 19.000 0.063 0.000 0.819 638 A HN 0.962 nan 8.150 nan 0.000 0.448 639 D N -0.543 119.851 120.400 -0.010 0.000 2.311 639 D HA -0.172 4.465 4.640 -0.005 0.000 0.212 639 D C 1.043 177.285 176.300 -0.096 0.000 0.972 639 D CA 1.166 55.141 54.000 -0.042 0.000 0.887 639 D CB -0.379 40.400 40.800 -0.034 0.000 0.915 639 D HN 0.539 nan 8.370 nan 0.000 0.497 640 E N 0.389 120.482 120.200 -0.178 0.000 2.474 640 E HA 0.086 4.433 4.350 -0.005 0.000 0.194 640 E C 0.464 176.939 176.600 -0.207 0.000 1.041 640 E CA -0.106 56.103 56.400 -0.319 0.000 0.874 640 E CB 0.472 29.653 29.700 -0.865 0.000 0.914 640 E HN 0.371 nan 8.360 nan 0.000 0.498 641 R N 2.084 122.529 120.500 -0.091 0.000 2.539 641 R HA 0.164 4.501 4.340 -0.005 0.000 0.275 641 R C -2.050 174.197 176.300 -0.088 0.000 1.077 641 R CA -1.357 54.715 56.100 -0.046 0.000 1.097 641 R CB 0.071 30.379 30.300 0.015 0.000 1.018 641 R HN -0.022 nan 8.270 nan 0.000 0.483 642 P HA 0.007 nan 4.420 nan 0.000 0.275 642 P C -0.380 176.809 177.300 -0.186 0.000 1.266 642 P CA -0.320 62.704 63.100 -0.126 0.000 0.793 642 P CB 0.464 32.091 31.700 -0.122 0.000 1.074 643 T N -3.213 111.243 114.554 -0.163 0.000 2.862 643 T HA 0.304 4.651 4.350 -0.005 0.000 0.276 643 T C 1.052 175.602 174.700 -0.252 0.000 0.974 643 T CA -0.302 61.681 62.100 -0.194 0.000 0.966 643 T CB -0.025 68.801 68.868 -0.071 0.000 1.072 643 T HN 0.088 nan 8.240 nan 0.000 0.538 644 F N 0.134 120.025 119.950 -0.099 0.000 2.234 644 F HA 0.164 4.688 4.527 -0.005 0.000 0.299 644 F C 2.573 178.294 175.800 -0.131 0.000 1.087 644 F CA 0.916 58.812 58.000 -0.173 0.000 1.340 644 F CB -0.455 38.420 39.000 -0.208 0.000 1.031 644 F HN 0.620 nan 8.300 nan 0.000 0.500 645 K N 0.844 121.291 120.400 0.077 0.000 2.026 645 K HA -0.176 4.141 4.320 -0.005 0.000 0.208 645 K C 2.042 178.647 176.600 0.009 0.000 1.048 645 K CA 1.615 57.923 56.287 0.034 0.000 0.929 645 K CB -0.328 32.187 32.500 0.025 0.000 0.713 645 K HN 0.213 nan 8.250 nan 0.000 0.439 646 I N 1.067 121.627 120.570 -0.016 0.000 2.179 646 I HA -0.301 3.866 4.170 -0.005 0.000 0.242 646 I C 2.200 178.304 176.117 -0.021 0.000 1.088 646 I CA 1.066 62.352 61.300 -0.025 0.000 1.357 646 I CB -0.207 37.767 38.000 -0.044 0.000 1.051 646 I HN 0.171 nan 8.210 nan 0.000 0.409 647 L N -0.096 121.105 121.223 -0.036 0.000 2.042 647 L HA -0.245 4.092 4.340 -0.005 0.000 0.210 647 L C 2.565 179.453 176.870 0.029 0.000 1.076 647 L CA 1.002 55.838 54.840 -0.008 0.000 0.749 647 L CB -0.546 41.490 42.059 -0.039 0.000 0.893 647 L HN 0.305 nan 8.230 nan 0.000 0.432 648 L N -0.143 121.092 121.223 0.020 0.000 2.017 648 L HA -0.207 4.130 4.340 -0.005 0.000 0.208 648 L C 2.823 179.712 176.870 0.031 0.000 1.073 648 L CA 2.251 57.109 54.840 0.030 0.000 0.745 648 L CB -0.691 41.380 42.059 0.020 0.000 0.894 648 L HN 0.393 nan 8.230 nan 0.000 0.432 649 S N -0.665 115.047 115.700 0.020 0.000 2.368 649 S HA -0.189 4.278 4.470 -0.005 0.000 0.225 649 S C 1.859 176.469 174.600 0.017 0.000 1.030 649 S CA 1.267 59.477 58.200 0.016 0.000 0.999 649 S CB -0.905 62.300 63.200 0.009 0.000 0.844 649 S HN 0.573 nan 8.310 nan 0.000 0.459 650 N N 2.075 120.784 118.700 0.015 0.000 2.120 650 N HA 0.067 4.804 4.740 -0.005 0.000 0.188 650 N C 1.774 177.301 175.510 0.027 0.000 1.024 650 N CA 1.554 54.612 53.050 0.013 0.000 0.852 650 N CB -0.607 37.882 38.487 0.003 0.000 1.003 650 N HN 0.495 nan 8.380 nan 0.000 0.424 651 I N 0.822 121.422 120.570 0.049 0.000 2.226 651 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 651 I C 2.054 178.203 176.117 0.054 0.000 1.100 651 I CA 0.764 62.105 61.300 0.068 0.000 1.374 651 I CB -0.184 37.882 38.000 0.111 0.000 1.057 651 I HN 0.057 nan 8.210 nan 0.000 0.413 652 L N 0.211 121.461 121.223 0.044 0.000 2.046 652 L HA -0.252 4.085 4.340 -0.005 0.000 0.208 652 L C 2.192 179.079 176.870 0.028 0.000 1.077 652 L CA 1.299 56.160 54.840 0.035 0.000 0.747 652 L CB -0.695 41.381 42.059 0.029 0.000 0.896 652 L HN 0.254 nan 8.230 nan 0.000 0.432 653 D N -0.329 120.085 120.400 0.023 0.000 2.104 653 D HA -0.163 4.474 4.640 -0.005 0.000 0.194 653 D C 2.306 178.617 176.300 0.018 0.000 0.994 653 D CA 1.210 55.220 54.000 0.017 0.000 0.830 653 D CB -0.261 40.545 40.800 0.011 0.000 0.959 653 D HN 0.092 nan 8.370 nan 0.000 0.452 654 V N 0.766 120.693 119.914 0.021 0.000 2.427 654 V HA -0.224 3.893 4.120 -0.005 0.000 0.248 654 V C 2.502 178.614 176.094 0.031 0.000 1.051 654 V CA 1.242 63.555 62.300 0.022 0.000 1.048 654 V CB -0.385 31.449 31.823 0.018 0.000 0.666 654 V HN 0.180 nan 8.190 nan 0.000 0.456 655 M N -0.216 119.408 119.600 0.039 0.000 2.108 655 M HA -0.222 4.255 4.480 -0.005 0.000 0.261 655 M C 1.895 178.214 176.300 0.032 0.000 1.066 655 M CA 2.030 57.355 55.300 0.042 0.000 1.107 655 M CB -0.337 32.289 32.600 0.044 0.000 1.356 655 M HN 0.326 nan 8.290 nan 0.000 0.406 656 D N -0.213 120.203 120.400 0.026 0.000 2.144 656 D HA -0.140 4.497 4.640 -0.005 0.000 0.200 656 D C 1.818 178.129 176.300 0.018 0.000 0.978 656 D CA 1.273 55.285 54.000 0.020 0.000 0.833 656 D CB -0.211 40.599 40.800 0.017 0.000 0.961 656 D HN 0.500 nan 8.370 nan 0.000 0.470 657 E N 0.309 120.520 120.200 0.018 0.000 2.112 657 E HA -0.062 4.285 4.350 -0.005 0.000 0.190 657 E C 1.576 178.187 176.600 0.018 0.000 0.979 657 E CA 0.577 56.986 56.400 0.015 0.000 0.814 657 E CB 0.139 29.846 29.700 0.012 0.000 0.762 657 E HN 0.316 nan 8.360 nan 0.000 0.460 658 E N -0.290 119.925 120.200 0.024 0.000 2.447 658 E HA 0.088 4.435 4.350 -0.005 0.000 0.195 658 E C 0.280 176.898 176.600 0.030 0.000 1.028 658 E CA -0.129 56.288 56.400 0.028 0.000 0.876 658 E CB 0.857 30.579 29.700 0.037 0.000 0.885 658 E HN -0.095 nan 8.360 nan 0.000 0.500 659 S N 0.000 115.717 115.700 0.028 0.000 2.498 659 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 659 S CA 0.000 58.216 58.200 0.026 0.000 1.107 659 S CB 0.000 63.219 63.200 0.031 0.000 0.593 659 S HN 0.000 nan 8.310 nan 0.000 0.517