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 3piy_1_A DATA FIRST_RESID 391 DATA SEQUENCE GYGSWEIDPK DLTFLKELGT GQFGVVKYGK WRGQYDVAIK MIXXXXXXED 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 3.952 3.960 -0.013 0.000 0.244 391 G C 0.000 174.603 174.900 -0.494 0.000 0.946 391 G CA 0.000 44.878 45.100 -0.370 0.000 0.502 392 Y N 1.394 121.754 120.300 0.100 0.000 2.658 392 Y HA 0.388 4.930 4.550 -0.013 0.000 0.276 392 Y C 2.028 178.061 175.900 0.222 0.000 1.167 392 Y CA 0.270 58.475 58.100 0.176 0.000 1.230 392 Y CB 0.582 39.144 38.460 0.170 0.000 1.144 392 Y HN 1.183 nan 8.280 nan 0.000 0.529 393 G N 1.480 110.382 108.800 0.169 0.000 2.698 393 G HA2 -0.496 3.457 3.960 -0.013 0.000 0.346 393 G HA3 -0.496 3.457 3.960 -0.013 0.000 0.346 393 G C 1.599 176.558 174.900 0.099 0.000 1.287 393 G CA 1.528 46.690 45.100 0.104 0.000 0.990 393 G HN 0.585 nan 8.290 nan 0.000 0.545 394 S N -0.597 115.096 115.700 -0.012 0.000 2.584 394 S HA -0.044 4.418 4.470 -0.013 0.000 0.240 394 S C 1.601 176.091 174.600 -0.184 0.000 0.975 394 S CA 1.753 59.875 58.200 -0.131 0.000 0.949 394 S CB -0.395 62.655 63.200 -0.250 0.000 0.761 394 S HN 0.628 nan 8.310 nan 0.000 0.536 395 W N 1.206 122.569 121.300 0.106 0.000 3.197 395 W HA 0.394 5.047 4.660 -0.012 0.000 0.274 395 W C 0.665 177.238 176.519 0.089 0.000 1.297 395 W CA -0.697 56.699 57.345 0.085 0.000 1.662 395 W CB 0.207 29.706 29.460 0.065 0.000 1.106 395 W HN 0.112 nan 8.180 nan 0.000 0.663 396 E N 1.643 122.026 120.200 0.306 0.000 2.220 396 E HA 0.110 4.452 4.350 -0.013 0.000 0.272 396 E C -0.222 176.492 176.600 0.191 0.000 1.099 396 E CA 0.161 56.705 56.400 0.240 0.000 0.907 396 E CB 0.350 30.172 29.700 0.204 0.000 1.022 396 E HN 0.147 nan 8.360 nan 0.000 0.428 397 I N 2.533 123.205 120.570 0.169 0.000 2.396 397 I HA 0.002 4.164 4.170 -0.013 0.000 0.292 397 I C 0.691 176.921 176.117 0.189 0.000 0.999 397 I CA -0.390 61.007 61.300 0.161 0.000 1.310 397 I CB 0.949 38.948 38.000 -0.002 0.000 1.404 397 I HN 0.227 nan 8.210 nan 0.000 0.496 398 D N 9.009 129.546 120.400 0.229 0.000 2.336 398 D HA 0.130 4.763 4.640 -0.013 0.000 0.249 398 D C -1.527 174.913 176.300 0.234 0.000 1.213 398 D CA -2.059 52.064 54.000 0.204 0.000 0.870 398 D CB 1.395 42.306 40.800 0.186 0.000 1.076 398 D HN 0.227 nan 8.370 nan 0.000 0.483 399 P HA -0.147 nan 4.420 nan 0.000 0.223 399 P C 0.832 178.293 177.300 0.268 0.000 1.144 399 P CA 0.869 64.164 63.100 0.325 0.000 0.783 399 P CB 0.398 32.310 31.700 0.355 0.000 0.771 400 K N -0.277 120.246 120.400 0.205 0.000 2.211 400 K HA -0.093 4.219 4.320 -0.013 0.000 0.203 400 K C 1.297 177.992 176.600 0.158 0.000 1.050 400 K CA 0.996 57.382 56.287 0.164 0.000 0.945 400 K CB -0.306 32.267 32.500 0.122 0.000 0.732 400 K HN 0.098 nan 8.250 nan 0.000 0.451 401 D N 0.606 121.128 120.400 0.204 0.000 2.349 401 D HA 0.045 4.677 4.640 -0.013 0.000 0.224 401 D C 0.080 176.526 176.300 0.242 0.000 1.029 401 D CA 0.544 54.675 54.000 0.218 0.000 0.879 401 D CB 0.134 41.117 40.800 0.306 0.000 0.906 401 D HN 0.114 nan 8.370 nan 0.000 0.528 402 L N 0.078 121.393 121.223 0.154 0.000 2.334 402 L HA 0.372 4.705 4.340 -0.013 0.000 0.275 402 L C 0.228 177.047 176.870 -0.084 0.000 1.036 402 L CA -0.386 54.435 54.840 -0.032 0.000 0.807 402 L CB 1.974 43.886 42.059 -0.245 0.000 1.231 402 L HN -0.275 nan 8.230 nan 0.000 0.438 403 T N 0.665 115.084 114.554 -0.225 0.000 2.841 403 T HA 0.587 4.930 4.350 -0.013 0.000 0.283 403 T C -0.630 173.832 174.700 -0.396 0.000 1.000 403 T CA -0.486 61.522 62.100 -0.154 0.000 0.977 403 T CB 1.223 70.031 68.868 -0.099 0.000 0.979 403 T HN 0.073 nan 8.240 nan 0.000 0.446 404 F N 1.588 121.470 119.950 -0.114 0.000 2.422 404 F HA 0.580 5.101 4.527 -0.011 0.000 0.333 404 F C 0.945 176.676 175.800 -0.116 0.000 1.095 404 F CA -0.820 57.099 58.000 -0.135 0.000 1.038 404 F CB 1.183 40.133 39.000 -0.085 0.000 1.156 404 F HN 0.368 nan 8.300 nan 0.000 0.483 405 L N 0.388 121.618 121.223 0.013 0.000 2.598 405 L HA 0.302 4.634 4.340 -0.013 0.000 0.205 405 L C -0.343 176.603 176.870 0.126 0.000 1.054 405 L CA -0.043 54.816 54.840 0.031 0.000 0.934 405 L CB 0.493 42.516 42.059 -0.059 0.000 1.704 405 L HN 0.394 nan 8.230 nan 0.000 0.491 406 K N 1.073 121.583 120.400 0.184 0.000 2.426 406 K HA 0.325 4.637 4.320 -0.013 0.000 0.251 406 K C -0.982 175.721 176.600 0.172 0.000 0.941 406 K CA -0.545 55.855 56.287 0.189 0.000 0.808 406 K CB 2.969 35.605 32.500 0.226 0.000 1.265 406 K HN -0.067 nan 8.250 nan 0.000 0.432 407 E N 2.933 123.213 120.200 0.133 0.000 2.316 407 E HA 0.076 4.418 4.350 -0.013 0.000 0.275 407 E C -0.118 176.560 176.600 0.131 0.000 1.029 407 E CA -0.105 56.369 56.400 0.124 0.000 0.871 407 E CB 0.582 30.336 29.700 0.091 0.000 1.022 407 E HN 0.529 nan 8.360 nan 0.000 0.418 408 L N 3.194 124.501 121.223 0.141 0.000 2.537 408 L HA 0.431 4.764 4.340 -0.013 0.000 0.224 408 L C 0.941 177.875 176.870 0.107 0.000 1.065 408 L CA 0.355 55.278 54.840 0.138 0.000 0.860 408 L CB 0.606 42.773 42.059 0.180 0.000 1.086 408 L HN 0.675 nan 8.230 nan 0.000 0.482 409 G N -1.297 107.564 108.800 0.101 0.000 2.489 409 G HA2 0.446 4.398 3.960 -0.013 0.000 0.291 409 G HA3 0.446 4.398 3.960 -0.013 0.000 0.291 409 G C -1.618 173.332 174.900 0.084 0.000 1.487 409 G CA -0.214 44.938 45.100 0.086 0.000 0.795 409 G HN -0.295 nan 8.290 nan 0.000 0.513 410 T N -1.111 113.487 114.554 0.073 0.000 3.159 410 T HA 0.742 5.084 4.350 -0.013 0.000 0.343 410 T C 0.071 174.805 174.700 0.056 0.000 1.364 410 T CA 0.608 62.745 62.100 0.063 0.000 1.102 410 T CB 1.242 70.139 68.868 0.048 0.000 1.263 410 T HN 1.779 nan 8.240 nan 0.000 0.477 411 G N 1.248 110.081 108.800 0.055 0.000 3.086 411 G HA2 0.427 4.380 3.960 -0.013 0.000 0.282 411 G HA3 0.427 4.380 3.960 -0.013 0.000 0.282 411 G C 0.341 175.219 174.900 -0.035 0.000 1.343 411 G CA -0.253 44.873 45.100 0.042 0.000 0.895 411 G HN 0.688 nan 8.290 nan 0.000 0.557 412 Q N -1.320 118.393 119.800 -0.144 0.000 2.119 412 Q HA -0.016 4.317 4.340 -0.013 0.000 0.201 412 Q C 1.683 177.433 176.000 -0.417 0.000 0.972 412 Q CA 1.664 57.221 55.803 -0.409 0.000 0.847 412 Q CB -0.122 28.141 28.738 -0.792 0.000 0.903 412 Q HN 0.539 nan 8.270 nan 0.000 0.433 413 F N -1.163 118.805 119.950 0.030 0.000 2.714 413 F HA 0.330 4.857 4.527 -0.000 0.000 0.294 413 F C 1.114 176.921 175.800 0.011 0.000 1.120 413 F CA 0.288 58.306 58.000 0.031 0.000 1.398 413 F CB 1.012 40.051 39.000 0.065 0.000 1.120 413 F HN 0.087 nan 8.300 nan 0.000 0.589 414 G N -0.613 108.280 108.800 0.155 0.000 2.554 414 G HA2 0.574 4.527 3.960 -0.013 0.000 0.306 414 G HA3 0.574 4.527 3.960 -0.013 0.000 0.306 414 G C -2.067 172.885 174.900 0.088 0.000 1.320 414 G CA -0.640 44.519 45.100 0.098 0.000 0.800 414 G HN -0.209 nan 8.290 nan 0.000 0.481 415 V N -0.635 119.335 119.914 0.093 0.000 2.891 415 V HA 0.601 4.713 4.120 -0.013 0.000 0.304 415 V C -0.698 175.467 176.094 0.117 0.000 1.171 415 V CA -0.733 61.625 62.300 0.096 0.000 0.943 415 V CB 1.716 33.587 31.823 0.081 0.000 1.037 415 V HN 0.818 nan 8.190 nan 0.000 0.427 416 V N 3.222 123.206 119.914 0.117 0.000 2.409 416 V HA 0.568 4.680 4.120 -0.013 0.000 0.291 416 V C -0.170 176.003 176.094 0.132 0.000 1.020 416 V CA -0.778 61.597 62.300 0.124 0.000 0.848 416 V CB 1.523 33.421 31.823 0.126 0.000 0.990 416 V HN 0.849 nan 8.190 nan 0.000 0.430 417 K N 2.801 123.279 120.400 0.130 0.000 2.259 417 K HA 0.526 4.838 4.320 -0.013 0.000 0.249 417 K C -1.195 175.470 176.600 0.107 0.000 0.942 417 K CA -0.897 55.477 56.287 0.146 0.000 0.816 417 K CB 2.502 35.130 32.500 0.213 0.000 1.155 417 K HN 0.670 nan 8.250 nan 0.000 0.428 418 Y N 0.615 120.914 120.300 -0.000 0.000 2.309 418 Y HA 0.475 5.017 4.550 -0.013 0.000 0.327 418 Y C 0.041 175.828 175.900 -0.188 0.000 1.172 418 Y CA 0.178 58.194 58.100 -0.140 0.000 1.280 418 Y CB 1.005 39.336 38.460 -0.215 0.000 1.234 418 Y HN 0.677 nan 8.280 nan 0.000 0.512 419 G N 4.532 112.643 108.800 -1.148 0.000 2.663 419 G HA2 0.439 4.391 3.960 -0.013 0.000 0.299 419 G HA3 0.439 4.391 3.960 -0.013 0.000 0.299 419 G C -1.872 172.532 174.900 -0.827 0.000 1.372 419 G CA -1.222 43.276 45.100 -1.004 0.000 0.781 419 G HN 0.487 nan 8.290 nan 0.000 0.491 420 K N -0.533 119.584 120.400 -0.472 0.000 2.259 420 K HA 0.406 4.718 4.320 -0.013 0.000 0.252 420 K C -1.828 174.768 176.600 -0.007 0.000 0.936 420 K CA -0.647 55.532 56.287 -0.181 0.000 0.810 420 K CB 3.017 35.429 32.500 -0.147 0.000 1.143 420 K HN 0.482 nan 8.250 nan 0.000 0.427 421 W N 2.892 124.141 121.300 -0.085 0.000 2.600 421 W HA 0.303 4.957 4.660 -0.010 0.000 0.325 421 W C 0.177 176.707 176.519 0.018 0.000 1.034 421 W CA -1.072 56.261 57.345 -0.020 0.000 1.226 421 W CB 0.723 30.223 29.460 0.066 0.000 1.379 421 W HN 0.781 nan 8.180 nan 0.000 0.466 422 R N 4.217 124.630 120.500 -0.144 0.000 3.484 422 R HA -0.212 4.121 4.340 -0.013 0.000 0.260 422 R C 1.391 177.562 176.300 -0.216 0.000 1.053 422 R CA 1.537 57.490 56.100 -0.244 0.000 0.703 422 R CB -1.272 28.776 30.300 -0.421 0.000 1.089 422 R HN 1.418 nan 8.270 nan 0.000 0.459 423 G N -1.155 107.562 108.800 -0.139 0.000 2.180 423 G HA2 -0.413 3.540 3.960 -0.013 0.000 0.263 423 G HA3 -0.413 3.540 3.960 -0.013 0.000 0.263 423 G C 0.406 175.180 174.900 -0.210 0.000 0.989 423 G CA 1.045 46.059 45.100 -0.142 0.000 0.692 423 G HN 0.586 nan 8.290 nan 0.000 0.526 424 Q N -2.102 117.498 119.800 -0.333 0.000 2.599 424 Q HA 0.310 4.642 4.340 -0.013 0.000 0.229 424 Q C 0.020 175.702 176.000 -0.529 0.000 0.800 424 Q CA -0.041 55.412 55.803 -0.583 0.000 0.937 424 Q CB 0.764 28.848 28.738 -1.090 0.000 1.285 424 Q HN 0.513 nan 8.270 nan 0.000 0.600 425 Y N 1.327 121.626 120.300 -0.001 0.000 2.387 425 Y HA 0.318 4.860 4.550 -0.013 0.000 0.330 425 Y C -0.410 175.595 175.900 0.175 0.000 1.133 425 Y CA -1.202 56.960 58.100 0.104 0.000 1.152 425 Y CB 0.872 39.406 38.460 0.124 0.000 1.215 425 Y HN -0.067 nan 8.280 nan 0.000 0.466 426 D N 2.451 123.086 120.400 0.390 0.000 2.277 426 D HA 0.393 5.025 4.640 -0.013 0.000 0.249 426 D C -0.510 176.030 176.300 0.400 0.000 1.134 426 D CA 0.129 54.333 54.000 0.340 0.000 0.863 426 D CB 1.649 42.702 40.800 0.421 0.000 1.143 426 D HN 0.428 nan 8.370 nan 0.000 0.458 427 V N -1.311 118.726 119.914 0.205 0.000 3.078 427 V HA 0.890 5.002 4.120 -0.013 0.000 0.311 427 V C -0.792 175.364 176.094 0.104 0.000 1.138 427 V CA -1.111 61.299 62.300 0.182 0.000 1.007 427 V CB 1.781 33.673 31.823 0.115 0.000 1.045 427 V HN 0.528 nan 8.190 nan 0.000 0.432 428 A N 3.140 126.037 122.820 0.128 0.000 2.317 428 A HA 0.912 5.224 4.320 -0.013 0.000 0.327 428 A C -0.672 176.897 177.584 -0.026 0.000 1.178 428 A CA -0.659 51.453 52.037 0.126 0.000 0.817 428 A CB 0.734 19.849 19.000 0.193 0.000 1.189 428 A HN 0.929 nan 8.150 nan 0.000 0.489 429 I N 2.104 122.637 120.570 -0.062 0.000 2.382 429 I HA 0.315 4.477 4.170 -0.013 0.000 0.286 429 I C 0.092 176.205 176.117 -0.007 0.000 1.002 429 I CA -0.187 61.028 61.300 -0.142 0.000 1.135 429 I CB 1.758 39.547 38.000 -0.353 0.000 1.288 429 I HN 0.579 nan 8.210 nan 0.000 0.448 430 K N 8.257 128.691 120.400 0.057 0.000 2.389 430 K HA 0.569 4.882 4.320 -0.013 0.000 0.261 430 K C -1.058 175.687 176.600 0.240 0.000 1.014 430 K CA -0.561 55.822 56.287 0.159 0.000 0.920 430 K CB 0.910 33.529 32.500 0.199 0.000 1.149 430 K HN 0.577 nan 8.250 nan 0.000 0.444 431 M N 4.502 124.228 119.600 0.210 0.000 2.264 431 M HA 0.304 4.776 4.480 -0.013 0.000 0.352 431 M C 0.063 176.364 176.300 0.001 0.000 1.173 431 M CA -0.849 54.588 55.300 0.229 0.000 1.075 431 M CB 1.256 34.026 32.600 0.284 0.000 1.621 431 M HN 0.489 nan 8.290 nan 0.000 0.457 440 D N 1.336 121.728 120.400 -0.012 0.000 2.117 440 D HA -0.159 4.474 4.640 -0.013 0.000 0.197 440 D C 1.633 177.904 176.300 -0.048 0.000 0.987 440 D CA 1.541 55.533 54.000 -0.014 0.000 0.829 440 D CB -0.052 40.747 40.800 -0.002 0.000 0.961 440 D HN 0.182 nan 8.370 nan 0.000 0.460 441 E N 0.035 120.208 120.200 -0.046 0.000 2.058 441 E HA -0.192 4.150 4.350 -0.013 0.000 0.194 441 E C 1.889 178.393 176.600 -0.161 0.000 0.997 441 E CA 0.756 57.122 56.400 -0.058 0.000 0.801 441 E CB -0.499 29.213 29.700 0.020 0.000 0.746 441 E HN 0.276 nan 8.360 nan 0.000 0.450 442 F N -0.010 119.618 119.950 -0.537 0.000 2.192 442 F HA -0.191 4.335 4.527 -0.002 0.000 0.301 442 F C 1.898 177.388 175.800 -0.517 0.000 1.079 442 F CA 1.272 58.712 58.000 -0.933 0.000 1.303 442 F CB -0.145 38.156 39.000 -1.166 0.000 1.024 442 F HN 0.162 nan 8.300 nan 0.000 0.494 443 I N 0.658 121.029 120.570 -0.332 0.000 2.480 443 I HA -0.145 4.018 4.170 -0.013 0.000 0.251 443 I C 2.090 177.995 176.117 -0.354 0.000 1.124 443 I CA 1.273 62.358 61.300 -0.358 0.000 1.444 443 I CB -0.542 37.376 38.000 -0.138 0.000 1.098 443 I HN 0.154 nan 8.210 nan 0.000 0.428 444 E N 0.155 120.205 120.200 -0.250 0.000 2.153 444 E HA -0.218 4.124 4.350 -0.013 0.000 0.194 444 E C 1.826 178.263 176.600 -0.271 0.000 0.988 444 E CA 1.228 57.513 56.400 -0.193 0.000 0.811 444 E CB -0.154 29.476 29.700 -0.117 0.000 0.746 444 E HN 0.586 nan 8.360 nan 0.000 0.466 445 E N 0.628 120.561 120.200 -0.445 0.000 2.158 445 E HA -0.078 4.265 4.350 -0.013 0.000 0.191 445 E C 2.091 178.377 176.600 -0.523 0.000 0.982 445 E CA 0.733 56.724 56.400 -0.682 0.000 0.823 445 E CB -0.013 29.054 29.700 -1.055 0.000 0.766 445 E HN 0.219 nan 8.360 nan 0.000 0.468 446 A N 2.071 124.546 122.820 -0.575 0.000 1.929 446 A HA -0.157 4.155 4.320 -0.013 0.000 0.216 446 A C 2.009 179.304 177.584 -0.481 0.000 1.176 446 A CA 1.123 52.826 52.037 -0.557 0.000 0.628 446 A CB -0.192 18.402 19.000 -0.677 0.000 0.816 446 A HN 0.033 nan 8.150 nan 0.000 0.444 447 K N -0.296 119.865 120.400 -0.399 0.000 2.097 447 K HA -0.050 4.263 4.320 -0.013 0.000 0.205 447 K C 1.850 178.325 176.600 -0.208 0.000 1.050 447 K CA 1.273 57.385 56.287 -0.292 0.000 0.938 447 K CB -0.348 32.061 32.500 -0.152 0.000 0.718 447 K HN 0.297 nan 8.250 nan 0.000 0.442 448 V N 1.866 121.698 119.914 -0.136 0.000 2.233 448 V HA -0.300 3.812 4.120 -0.013 0.000 0.247 448 V C 2.277 178.290 176.094 -0.137 0.000 1.050 448 V CA 1.870 64.142 62.300 -0.046 0.000 1.010 448 V CB -0.419 31.519 31.823 0.191 0.000 0.637 448 V HN 0.364 nan 8.190 nan 0.000 0.444 449 M N -1.319 118.195 119.600 -0.142 0.000 2.260 449 M HA -0.270 4.203 4.480 -0.013 0.000 0.261 449 M C 2.207 178.317 176.300 -0.317 0.000 1.066 449 M CA 1.916 57.092 55.300 -0.207 0.000 1.082 449 M CB -0.487 31.985 32.600 -0.214 0.000 1.388 449 M HN 0.336 nan 8.290 nan 0.000 0.419 450 M N -0.404 118.923 119.600 -0.454 0.000 2.229 450 M HA -0.161 4.311 4.480 -0.013 0.000 0.264 450 M C 1.182 177.392 176.300 -0.150 0.000 1.063 450 M CA 1.210 56.148 55.300 -0.603 0.000 1.114 450 M CB -0.334 31.817 32.600 -0.749 0.000 1.387 450 M HN 0.262 nan 8.290 nan 0.000 0.420 451 N N 0.331 118.971 118.700 -0.100 0.000 2.322 451 N HA 0.201 4.933 4.740 -0.013 0.000 0.194 451 N C -0.460 175.060 175.510 0.016 0.000 1.126 451 N CA 0.436 53.483 53.050 -0.003 0.000 0.845 451 N CB 0.542 39.020 38.487 -0.013 0.000 0.976 451 N HN 0.297 nan 8.380 nan 0.000 0.475 452 L N -0.016 121.202 121.223 -0.008 0.000 2.356 452 L HA 0.398 4.730 4.340 -0.013 0.000 0.277 452 L C -0.243 176.684 176.870 0.095 0.000 0.996 452 L CA -0.463 54.432 54.840 0.092 0.000 0.822 452 L CB 2.240 44.250 42.059 -0.082 0.000 1.256 452 L HN -0.255 nan 8.230 nan 0.000 0.413 453 S N 2.256 118.024 115.700 0.114 0.000 2.680 453 S HA 0.414 4.877 4.470 -0.013 0.000 0.262 453 S C -1.518 172.900 174.600 -0.303 0.000 1.138 453 S CA -0.476 57.706 58.200 -0.031 0.000 1.072 453 S CB 0.432 63.671 63.200 0.065 0.000 1.097 453 S HN 0.699 nan 8.310 nan 0.000 0.468 454 H N 2.564 121.389 119.070 -0.409 0.000 2.961 454 H HA 0.348 4.896 4.556 -0.013 0.000 0.371 454 H C 0.295 175.476 175.328 -0.244 0.000 1.190 454 H CA -0.421 55.321 56.048 -0.511 0.000 1.138 454 H CB 1.963 31.265 29.762 -0.766 0.000 1.816 454 H HN 0.538 nan 8.280 nan 0.000 0.551 455 E N 1.347 121.108 120.200 -0.731 0.000 2.118 455 E HA -0.106 4.236 4.350 -0.013 0.000 0.195 455 E C 0.530 177.070 176.600 -0.100 0.000 0.992 455 E CA 1.156 57.352 56.400 -0.341 0.000 0.804 455 E CB 0.270 29.761 29.700 -0.350 0.000 0.741 455 E HN 0.303 nan 8.360 nan 0.000 0.458 456 K N 0.192 120.672 120.400 0.134 0.000 2.576 456 K HA 0.198 4.511 4.320 -0.013 0.000 0.209 456 K C -0.574 176.077 176.600 0.084 0.000 1.049 456 K CA -0.198 56.169 56.287 0.133 0.000 1.140 456 K CB 0.531 33.117 32.500 0.144 0.000 0.871 456 K HN 0.013 nan 8.250 nan 0.000 0.479 457 L N 0.613 121.869 121.223 0.056 0.000 2.362 457 L HA 0.331 4.664 4.340 -0.013 0.000 0.271 457 L C -0.212 176.643 176.870 -0.024 0.000 1.002 457 L CA -1.178 53.664 54.840 0.003 0.000 0.818 457 L CB 1.973 44.028 42.059 -0.006 0.000 1.298 457 L HN -0.198 nan 8.230 nan 0.000 0.420 458 V N 2.917 122.809 119.914 -0.036 0.000 2.450 458 V HA 0.085 4.198 4.120 -0.013 0.000 0.281 458 V C 0.373 176.414 176.094 -0.089 0.000 1.019 458 V CA -0.360 61.901 62.300 -0.065 0.000 1.062 458 V CB 0.411 32.199 31.823 -0.059 0.000 0.979 458 V HN 0.774 nan 8.190 nan 0.000 0.477 459 Q N 4.140 123.871 119.800 -0.114 0.000 2.286 459 Q HA 0.384 4.716 4.340 -0.013 0.000 0.257 459 Q C -0.715 175.164 176.000 -0.202 0.000 0.941 459 Q CA -0.350 55.398 55.803 -0.091 0.000 0.912 459 Q CB 1.338 30.094 28.738 0.029 0.000 1.192 459 Q HN 0.682 nan 8.270 nan 0.000 0.410 460 L N 4.978 126.140 121.223 -0.102 0.000 2.410 460 L HA 0.087 4.420 4.340 -0.013 0.000 0.273 460 L C -0.439 176.557 176.870 0.209 0.000 1.152 460 L CA 0.914 55.692 54.840 -0.105 0.000 0.855 460 L CB 0.273 42.188 42.059 -0.241 0.000 1.129 460 L HN 0.903 nan 8.230 nan 0.000 0.463 461 Y N 3.572 123.892 120.300 0.033 0.000 2.396 461 Y HA 0.395 4.937 4.550 -0.012 0.000 0.292 461 Y C 1.393 177.312 175.900 0.030 0.000 1.128 461 Y CA -0.289 57.809 58.100 -0.003 0.000 1.194 461 Y CB 0.735 39.033 38.460 -0.271 0.000 1.124 461 Y HN 0.738 nan 8.280 nan 0.000 0.543 462 G N -0.257 108.615 108.800 0.119 0.000 2.341 462 G HA2 0.407 4.360 3.960 -0.013 0.000 0.299 462 G HA3 0.407 4.360 3.960 -0.013 0.000 0.299 462 G C -1.955 172.960 174.900 0.025 0.000 1.274 462 G CA -0.170 45.037 45.100 0.179 0.000 0.853 462 G HN 0.077 nan 8.290 nan 0.000 0.493 463 V N -3.769 116.185 119.914 0.066 0.000 3.114 463 V HA 0.771 4.884 4.120 -0.013 0.000 0.308 463 V C -0.637 175.529 176.094 0.120 0.000 1.168 463 V CA -1.115 61.208 62.300 0.038 0.000 1.015 463 V CB 1.448 33.213 31.823 -0.095 0.000 1.050 463 V HN 1.259 nan 8.190 nan 0.000 0.433 464 C N 2.338 121.730 119.300 0.153 0.000 2.362 464 C HA 0.624 5.076 4.460 -0.013 0.000 0.309 464 C C 1.203 176.217 174.990 0.040 0.000 1.110 464 C CA 0.271 59.361 59.018 0.119 0.000 1.485 464 C CB -0.168 27.660 27.740 0.146 0.000 1.949 464 C HN 1.067 nan 8.230 nan 0.000 0.419 465 T N -1.922 112.684 114.554 0.086 0.000 3.258 465 T HA 0.242 4.584 4.350 -0.013 0.000 0.263 465 T C 0.649 175.379 174.700 0.051 0.000 0.983 465 T CA -0.115 62.037 62.100 0.087 0.000 0.907 465 T CB -0.248 68.746 68.868 0.211 0.000 1.096 465 T HN 0.693 nan 8.240 nan 0.000 0.556 466 K N -0.270 120.133 120.400 0.004 0.000 2.511 466 K HA 0.269 4.582 4.320 -0.013 0.000 0.209 466 K C 0.599 177.176 176.600 -0.038 0.000 1.301 466 K CA -0.118 56.168 56.287 -0.002 0.000 0.967 466 K CB 0.973 33.485 32.500 0.019 0.000 1.109 466 K HN 0.305 nan 8.250 nan 0.000 0.561 467 Q N 0.992 120.737 119.800 -0.090 0.000 2.345 467 Q HA 0.385 4.718 4.340 -0.013 0.000 0.268 467 Q C -1.280 174.616 176.000 -0.173 0.000 1.054 467 Q CA -0.864 54.864 55.803 -0.124 0.000 0.835 467 Q CB 1.539 30.184 28.738 -0.155 0.000 1.339 467 Q HN -0.082 nan 8.270 nan 0.000 0.447 468 R N 2.239 122.655 120.500 -0.139 0.000 2.393 468 R HA 0.467 4.799 4.340 -0.013 0.000 0.310 468 R C -2.175 174.036 176.300 -0.149 0.000 0.968 468 R CA -1.323 54.691 56.100 -0.143 0.000 0.867 468 R CB 0.506 30.752 30.300 -0.089 0.000 1.124 468 R HN 0.498 nan 8.270 nan 0.000 0.450 469 P HA 0.180 nan 4.420 nan 0.000 0.275 469 P C -0.452 176.658 177.300 -0.316 0.000 1.228 469 P CA -0.432 62.562 63.100 -0.176 0.000 0.786 469 P CB 0.657 32.307 31.700 -0.084 0.000 0.927 470 I N 1.984 122.427 120.570 -0.213 0.000 2.575 470 I HA 0.100 4.263 4.170 -0.013 0.000 0.285 470 I C 0.358 176.502 176.117 0.044 0.000 1.085 470 I CA 0.315 61.525 61.300 -0.151 0.000 1.403 470 I CB -0.224 37.768 38.000 -0.014 0.000 1.409 470 I HN 0.134 nan 8.210 nan 0.000 0.557 471 F N 6.046 126.059 119.950 0.105 0.000 2.480 471 F HA 0.583 5.101 4.527 -0.014 0.000 0.329 471 F C -0.048 175.827 175.800 0.124 0.000 1.091 471 F CA -1.137 56.934 58.000 0.118 0.000 0.972 471 F CB 1.214 40.261 39.000 0.079 0.000 1.150 471 F HN 0.074 nan 8.300 nan 0.000 0.467 472 I N 3.113 123.885 120.570 0.337 0.000 2.569 472 I HA 0.467 4.629 4.170 -0.013 0.000 0.296 472 I C -0.966 175.150 176.117 -0.001 0.000 1.028 472 I CA -0.386 60.969 61.300 0.091 0.000 1.082 472 I CB 1.766 39.744 38.000 -0.037 0.000 1.264 472 I HN 0.270 nan 8.210 nan 0.000 0.429 473 I N 5.434 125.948 120.570 -0.093 0.000 2.410 473 I HA 0.456 4.618 4.170 -0.013 0.000 0.286 473 I C 0.217 176.212 176.117 -0.202 0.000 1.009 473 I CA -0.142 61.056 61.300 -0.170 0.000 1.111 473 I CB 1.643 39.474 38.000 -0.282 0.000 1.262 473 I HN 0.640 nan 8.210 nan 0.000 0.443 474 T N 1.308 115.723 114.554 -0.232 0.000 2.905 474 T HA 0.608 4.950 4.350 -0.013 0.000 0.283 474 T C -0.175 174.173 174.700 -0.587 0.000 1.031 474 T CA -0.916 60.945 62.100 -0.398 0.000 1.002 474 T CB 1.435 70.168 68.868 -0.225 0.000 1.200 474 T HN 0.603 nan 8.240 nan 0.000 0.560 475 E N 0.074 119.835 120.200 -0.731 0.000 2.392 475 E HA 0.167 4.509 4.350 -0.013 0.000 0.259 475 E C -1.359 175.217 176.600 -0.041 0.000 1.108 475 E CA -0.822 55.301 56.400 -0.460 0.000 0.916 475 E CB 0.377 29.907 29.700 -0.283 0.000 0.989 475 E HN 0.631 nan 8.360 nan 0.000 0.432 476 Y N 2.850 123.158 120.300 0.013 0.000 2.320 476 Y HA 0.268 4.810 4.550 -0.014 0.000 0.334 476 Y C -0.668 175.246 175.900 0.024 0.000 1.055 476 Y CA -1.132 57.005 58.100 0.062 0.000 1.143 476 Y CB 1.222 39.796 38.460 0.189 0.000 1.193 476 Y HN 0.457 nan 8.280 nan 0.000 0.477 477 M N 6.919 126.121 119.600 -0.662 0.000 2.036 477 M HA 0.343 4.816 4.480 -0.013 0.000 0.337 477 M C 0.698 176.497 176.300 -0.835 0.000 1.012 477 M CA -0.360 54.610 55.300 -0.550 0.000 0.962 477 M CB 0.842 33.251 32.600 -0.317 0.000 1.423 477 M HN 0.901 nan 8.290 nan 0.000 0.405 478 A N 2.796 125.209 122.820 -0.677 0.000 2.067 478 A HA -0.046 4.266 4.320 -0.013 0.000 0.219 478 A C 1.373 178.791 177.584 -0.276 0.000 1.158 478 A CA 1.287 53.025 52.037 -0.498 0.000 0.661 478 A CB -0.195 18.731 19.000 -0.124 0.000 0.801 478 A HN 0.773 nan 8.150 nan 0.000 0.452 479 N N -0.554 117.975 118.700 -0.285 0.000 2.235 479 N HA 0.257 4.989 4.740 -0.013 0.000 0.209 479 N C 1.079 176.464 175.510 -0.208 0.000 1.122 479 N CA 0.882 53.794 53.050 -0.230 0.000 0.845 479 N CB 0.606 38.846 38.487 -0.412 0.000 1.004 479 N HN 0.550 nan 8.380 nan 0.000 0.499 480 G N 1.225 109.896 108.800 -0.216 0.000 2.527 480 G HA2 -0.313 3.639 3.960 -0.013 0.000 0.268 480 G HA3 -0.313 3.639 3.960 -0.013 0.000 0.268 480 G C -0.040 174.806 174.900 -0.089 0.000 1.175 480 G CA 0.051 45.078 45.100 -0.121 0.000 0.962 480 G HN 0.428 nan 8.290 nan 0.000 0.560 481 C N 0.813 120.109 119.300 -0.006 0.000 2.415 481 C HA 0.628 5.080 4.460 -0.013 0.000 0.369 481 C C 2.255 177.283 174.990 0.065 0.000 1.279 481 C CA 0.199 59.227 59.018 0.018 0.000 1.886 481 C CB 0.012 27.777 27.740 0.042 0.000 2.468 481 C HN 1.232 nan 8.230 nan 0.000 0.553 482 L N 5.939 127.186 121.223 0.040 0.000 2.042 482 L HA -0.046 4.287 4.340 -0.013 0.000 0.210 482 L C 1.937 178.893 176.870 0.144 0.000 1.076 482 L CA 1.981 56.874 54.840 0.089 0.000 0.749 482 L CB -0.872 41.206 42.059 0.033 0.000 0.893 482 L HN 0.813 nan 8.230 nan 0.000 0.432 483 L N 0.366 121.654 121.223 0.108 0.000 1.978 483 L HA -0.304 4.028 4.340 -0.013 0.000 0.218 483 L C 2.290 179.246 176.870 0.143 0.000 1.075 483 L CA 2.147 57.060 54.840 0.121 0.000 0.767 483 L CB -1.441 40.682 42.059 0.106 0.000 0.890 483 L HN 0.420 nan 8.230 nan 0.000 0.434 484 N N -1.753 117.035 118.700 0.146 0.000 2.120 484 N HA -0.243 4.489 4.740 -0.013 0.000 0.188 484 N C 1.786 177.439 175.510 0.238 0.000 1.024 484 N CA 1.553 54.698 53.050 0.159 0.000 0.852 484 N CB -0.624 37.943 38.487 0.133 0.000 1.003 484 N HN 0.515 nan 8.380 nan 0.000 0.424 485 Y N 1.474 121.857 120.300 0.139 0.000 2.128 485 Y HA -0.091 4.451 4.550 -0.013 0.000 0.284 485 Y C 2.001 178.107 175.900 0.343 0.000 1.154 485 Y CA 1.327 59.570 58.100 0.237 0.000 1.149 485 Y CB -0.558 37.967 38.460 0.108 0.000 0.976 485 Y HN 0.005 nan 8.280 nan 0.000 0.505 486 L N -0.299 121.059 121.223 0.224 0.000 2.081 486 L HA -0.300 4.032 4.340 -0.013 0.000 0.212 486 L C 2.455 179.415 176.870 0.150 0.000 1.080 486 L CA 1.805 56.726 54.840 0.135 0.000 0.754 486 L CB -0.481 41.609 42.059 0.052 0.000 0.893 486 L HN 0.144 nan 8.230 nan 0.000 0.433 487 R N -0.222 120.351 120.500 0.122 0.000 2.280 487 R HA -0.020 4.313 4.340 -0.013 0.000 0.207 487 R C 0.258 176.569 176.300 0.018 0.000 1.043 487 R CA 0.199 56.341 56.100 0.070 0.000 1.006 487 R CB 0.032 30.374 30.300 0.070 0.000 0.885 487 R HN 0.373 nan 8.270 nan 0.000 0.467 488 E N 1.159 121.357 120.200 -0.002 0.000 1.944 488 E HA -0.030 4.312 4.350 -0.013 0.000 0.272 488 E C 0.402 176.836 176.600 -0.277 0.000 1.195 488 E CA -0.190 56.088 56.400 -0.204 0.000 0.926 488 E CB 0.710 30.141 29.700 -0.448 0.000 1.051 488 E HN 0.211 nan 8.360 nan 0.000 0.404 489 M N 1.871 121.360 119.600 -0.185 0.000 2.435 489 M HA -0.193 4.279 4.480 -0.013 0.000 0.262 489 M C 2.045 178.203 176.300 -0.238 0.000 1.065 489 M CA 1.481 56.683 55.300 -0.164 0.000 1.076 489 M CB -0.404 32.134 32.600 -0.103 0.000 1.403 489 M HN 0.314 nan 8.290 nan 0.000 0.454 490 R N -0.643 119.659 120.500 -0.331 0.000 2.276 490 R HA -0.049 4.284 4.340 -0.013 0.000 0.203 490 R C 1.210 177.293 176.300 -0.362 0.000 1.017 490 R CA 1.260 57.172 56.100 -0.313 0.000 1.010 490 R CB -0.797 29.329 30.300 -0.291 0.000 0.900 490 R HN 0.468 nan 8.270 nan 0.000 0.469 491 H N 0.882 119.686 119.070 -0.442 0.000 2.462 491 H HA 0.190 4.738 4.556 -0.013 0.000 0.292 491 H C -0.070 174.810 175.328 -0.747 0.000 1.049 491 H CA 0.263 55.863 56.048 -0.746 0.000 1.334 491 H CB 0.159 29.055 29.762 -1.444 0.000 1.404 491 H HN 0.039 nan 8.280 nan 0.000 0.544 492 R N 0.562 120.792 120.500 -0.450 0.000 2.974 492 R HA -0.173 4.160 4.340 -0.013 0.000 0.258 492 R C -1.375 174.779 176.300 -0.243 0.000 0.892 492 R CA -0.126 55.817 56.100 -0.262 0.000 0.664 492 R CB -1.900 28.304 30.300 -0.161 0.000 1.478 492 R HN 0.137 nan 8.270 nan 0.000 0.498 493 F N 1.598 121.519 119.950 -0.047 0.000 2.429 493 F HA 0.090 4.609 4.527 -0.013 0.000 0.348 493 F C 1.614 177.383 175.800 -0.052 0.000 1.109 493 F CA -0.085 57.876 58.000 -0.065 0.000 1.232 493 F CB 0.702 39.635 39.000 -0.112 0.000 1.157 493 F HN 0.229 nan 8.300 nan 0.000 0.564 494 Q N 0.841 120.751 119.800 0.183 0.000 2.222 494 Q HA 0.321 4.653 4.340 -0.013 0.000 0.252 494 Q C 0.544 176.587 176.000 0.071 0.000 0.926 494 Q CA -0.610 55.252 55.803 0.098 0.000 0.899 494 Q CB 1.238 30.018 28.738 0.070 0.000 1.250 494 Q HN 0.695 nan 8.270 nan 0.000 0.441 495 T N 1.531 116.122 114.554 0.062 0.000 2.680 495 T HA -0.283 4.059 4.350 -0.013 0.000 0.268 495 T C 1.575 176.300 174.700 0.042 0.000 1.033 495 T CA 2.309 64.448 62.100 0.066 0.000 1.152 495 T CB -0.148 68.805 68.868 0.143 0.000 0.859 495 T HN 0.646 nan 8.240 nan 0.000 0.452 496 Q N 0.522 120.354 119.800 0.053 0.000 2.077 496 Q HA -0.202 4.130 4.340 -0.013 0.000 0.206 496 Q C 2.598 178.606 176.000 0.013 0.000 0.989 496 Q CA 1.666 57.496 55.803 0.046 0.000 0.853 496 Q CB -0.229 28.537 28.738 0.047 0.000 0.907 496 Q HN 0.638 nan 8.270 nan 0.000 0.418 497 Q N 0.067 119.871 119.800 0.006 0.000 2.170 497 Q HA -0.135 4.198 4.340 -0.013 0.000 0.203 497 Q C 2.078 177.972 176.000 -0.176 0.000 0.976 497 Q CA 0.970 56.755 55.803 -0.030 0.000 0.858 497 Q CB -0.053 28.734 28.738 0.081 0.000 0.907 497 Q HN 0.389 nan 8.270 nan 0.000 0.433 498 L N -0.326 120.739 121.223 -0.263 0.000 2.027 498 L HA -0.188 4.144 4.340 -0.013 0.000 0.206 498 L C 2.221 178.903 176.870 -0.314 0.000 1.074 498 L CA 0.545 55.102 54.840 -0.472 0.000 0.745 498 L CB -0.392 41.159 42.059 -0.848 0.000 0.898 498 L HN 0.237 nan 8.230 nan 0.000 0.433 499 L N -0.047 121.114 121.223 -0.103 0.000 2.056 499 L HA -0.183 4.150 4.340 -0.013 0.000 0.207 499 L C 2.496 179.393 176.870 0.044 0.000 1.078 499 L CA 1.686 56.573 54.840 0.080 0.000 0.749 499 L CB -0.521 41.638 42.059 0.167 0.000 0.901 499 L HN 0.202 nan 8.230 nan 0.000 0.433 500 E N -0.960 119.246 120.200 0.009 0.000 2.070 500 E HA -0.303 4.039 4.350 -0.013 0.000 0.197 500 E C 2.129 178.729 176.600 -0.001 0.000 1.004 500 E CA 2.038 58.444 56.400 0.011 0.000 0.805 500 E CB -0.225 29.476 29.700 0.002 0.000 0.744 500 E HN 0.532 nan 8.360 nan 0.000 0.451 501 M N -0.242 119.325 119.600 -0.056 0.000 2.279 501 M HA -0.171 4.301 4.480 -0.013 0.000 0.264 501 M C 2.432 178.733 176.300 0.002 0.000 1.062 501 M CA 0.868 56.132 55.300 -0.060 0.000 1.099 501 M CB -0.166 32.345 32.600 -0.147 0.000 1.394 501 M HN 0.236 nan 8.290 nan 0.000 0.426 502 C N 0.189 119.508 119.300 0.031 0.000 2.476 502 C HA -0.088 4.364 4.460 -0.013 0.000 0.278 502 C C 2.702 177.838 174.990 0.244 0.000 1.274 502 C CA 0.702 59.804 59.018 0.139 0.000 1.713 502 C CB -0.816 27.019 27.740 0.159 0.000 2.039 502 C HN 0.532 nan 8.230 nan 0.000 0.484 503 K N 1.002 121.501 120.400 0.166 0.000 2.074 503 K HA -0.211 4.102 4.320 -0.013 0.000 0.209 503 K C 1.459 178.122 176.600 0.104 0.000 1.048 503 K CA 2.030 58.399 56.287 0.137 0.000 0.926 503 K CB -0.212 32.343 32.500 0.093 0.000 0.713 503 K HN 0.415 nan 8.250 nan 0.000 0.444 504 D N 0.130 120.578 120.400 0.080 0.000 2.087 504 D HA -0.164 4.468 4.640 -0.013 0.000 0.192 504 D C 1.986 178.318 176.300 0.054 0.000 0.993 504 D CA 1.399 55.433 54.000 0.056 0.000 0.828 504 D CB -0.457 40.359 40.800 0.027 0.000 0.968 504 D HN 0.028 nan 8.370 nan 0.000 0.448 505 V N 0.607 120.574 119.914 0.088 0.000 2.287 505 V HA -0.287 3.826 4.120 -0.013 0.000 0.248 505 V C 2.756 178.859 176.094 0.015 0.000 1.053 505 V CA 1.551 63.906 62.300 0.091 0.000 1.027 505 V CB -0.553 31.410 31.823 0.233 0.000 0.646 505 V HN 0.359 nan 8.190 nan 0.000 0.447 506 C N 0.183 119.542 119.300 0.098 0.000 2.413 506 C HA -0.184 4.268 4.460 -0.013 0.000 0.276 506 C C 2.741 177.610 174.990 -0.201 0.000 1.236 506 C CA 1.636 60.554 59.018 -0.166 0.000 1.735 506 C CB -1.027 26.708 27.740 -0.009 0.000 2.031 506 C HN 0.671 nan 8.230 nan 0.000 0.474 507 E N 0.438 120.596 120.200 -0.070 0.000 2.097 507 E HA -0.205 4.137 4.350 -0.013 0.000 0.196 507 E C 2.373 178.814 176.600 -0.265 0.000 1.000 507 E CA 1.478 57.840 56.400 -0.063 0.000 0.804 507 E CB -0.292 29.462 29.700 0.090 0.000 0.740 507 E HN 0.752 nan 8.360 nan 0.000 0.454 508 A N 1.173 123.843 122.820 -0.250 0.000 1.883 508 A HA -0.212 4.100 4.320 -0.013 0.000 0.217 508 A C 2.145 179.508 177.584 -0.367 0.000 1.186 508 A CA 1.529 53.362 52.037 -0.340 0.000 0.624 508 A CB -0.323 18.579 19.000 -0.163 0.000 0.822 508 A HN 0.128 nan 8.150 nan 0.000 0.444 509 M N -0.741 118.563 119.600 -0.495 0.000 2.319 509 M HA -0.050 4.423 4.480 -0.013 0.000 0.265 509 M C 1.985 177.875 176.300 -0.682 0.000 1.068 509 M CA 1.134 55.943 55.300 -0.819 0.000 1.118 509 M CB -1.166 30.393 32.600 -1.735 0.000 1.395 509 M HN 0.583 nan 8.290 nan 0.000 0.435 510 E N -0.267 119.682 120.200 -0.420 0.000 2.106 510 E HA -0.213 4.129 4.350 -0.013 0.000 0.192 510 E C 1.955 178.519 176.600 -0.060 0.000 0.984 510 E CA 1.053 57.385 56.400 -0.114 0.000 0.806 510 E CB -0.187 29.500 29.700 -0.021 0.000 0.750 510 E HN 0.502 nan 8.360 nan 0.000 0.458 511 Y N 1.491 121.629 120.300 -0.269 0.000 2.097 511 Y HA -0.223 4.319 4.550 -0.013 0.000 0.282 511 Y C 2.238 178.067 175.900 -0.119 0.000 1.152 511 Y CA 1.770 59.743 58.100 -0.213 0.000 1.136 511 Y CB -0.452 37.761 38.460 -0.412 0.000 0.975 511 Y HN -0.018 nan 8.280 nan 0.000 0.498 512 L N -0.044 121.123 121.223 -0.092 0.000 2.017 512 L HA -0.232 4.100 4.340 -0.013 0.000 0.208 512 L C 2.545 179.408 176.870 -0.011 0.000 1.073 512 L CA 1.956 56.771 54.840 -0.043 0.000 0.745 512 L CB -0.780 41.342 42.059 0.105 0.000 0.894 512 L HN 0.296 nan 8.230 nan 0.000 0.432 513 E N 0.470 120.667 120.200 -0.005 0.000 2.049 513 E HA -0.299 4.044 4.350 -0.013 0.000 0.198 513 E C 2.229 178.828 176.600 -0.001 0.000 1.007 513 E CA 2.008 58.448 56.400 0.066 0.000 0.809 513 E CB -0.029 29.788 29.700 0.195 0.000 0.749 513 E HN 0.472 nan 8.360 nan 0.000 0.450 514 S N -0.247 115.417 115.700 -0.060 0.000 2.469 514 S HA -0.085 4.377 4.470 -0.013 0.000 0.238 514 S C 1.479 175.997 174.600 -0.136 0.000 0.998 514 S CA 0.769 58.919 58.200 -0.084 0.000 0.957 514 S CB -0.015 63.134 63.200 -0.084 0.000 0.764 514 S HN 0.122 nan 8.310 nan 0.000 0.514 515 K N 0.813 121.093 120.400 -0.201 0.000 2.410 515 K HA 0.188 4.500 4.320 -0.013 0.000 0.200 515 K C 0.068 176.651 176.600 -0.028 0.000 1.023 515 K CA 0.038 56.220 56.287 -0.175 0.000 1.149 515 K CB -0.070 32.238 32.500 -0.320 0.000 0.859 515 K HN 0.561 nan 8.250 nan 0.000 0.514 516 Q N 0.066 119.866 119.800 0.001 0.000 2.435 516 Q HA -0.222 4.111 4.340 -0.013 0.000 0.286 516 Q C -0.640 175.407 176.000 0.079 0.000 1.229 516 Q CA 0.617 56.440 55.803 0.034 0.000 0.884 516 Q CB -2.010 26.739 28.738 0.019 0.000 1.245 516 Q HN 0.260 nan 8.270 nan 0.000 0.488 517 F N 0.818 120.724 119.950 -0.072 0.000 2.411 517 F HA 0.524 5.043 4.527 -0.014 0.000 0.352 517 F C -0.490 175.283 175.800 -0.044 0.000 1.123 517 F CA -1.314 56.640 58.000 -0.076 0.000 1.044 517 F CB 0.913 39.844 39.000 -0.115 0.000 1.135 517 F HN 0.091 nan 8.300 nan 0.000 0.461 518 L N 6.869 127.698 121.223 -0.656 0.000 2.282 518 L HA 0.280 4.612 4.340 -0.013 0.000 0.288 518 L C 0.871 177.355 176.870 -0.644 0.000 1.033 518 L CA -0.038 54.560 54.840 -0.404 0.000 0.807 518 L CB 0.732 42.663 42.059 -0.214 0.000 1.209 518 L HN 0.765 nan 8.230 nan 0.000 0.423 519 H N 4.361 123.235 119.070 -0.328 0.000 2.355 519 H HA 0.064 4.613 4.556 -0.012 0.000 0.303 519 H C 0.941 176.155 175.328 -0.190 0.000 1.061 519 H CA 1.754 57.651 56.048 -0.252 0.000 1.368 519 H CB 0.541 30.274 29.762 -0.048 0.000 1.412 519 H HN 0.785 nan 8.280 nan 0.000 0.523 520 R N -1.022 119.554 120.500 0.127 0.000 3.746 520 R HA -0.159 4.173 4.340 -0.013 0.000 0.465 520 R C -0.358 176.022 176.300 0.132 0.000 0.725 520 R CA 1.421 57.586 56.100 0.108 0.000 1.545 520 R CB -1.296 28.962 30.300 -0.072 0.000 2.197 520 R HN 0.278 nan 8.270 nan 0.000 0.438 521 D N 0.447 121.015 120.400 0.280 0.000 2.945 521 D HA 0.161 4.793 4.640 -0.013 0.000 0.369 521 D C -1.199 175.146 176.300 0.076 0.000 1.294 521 D CA -0.376 53.697 54.000 0.122 0.000 0.778 521 D CB 0.380 41.172 40.800 -0.013 0.000 1.188 521 D HN 0.009 nan 8.370 nan 0.000 0.479 522 L N 1.532 122.756 121.223 0.002 0.000 2.369 522 L HA 0.634 4.967 4.340 -0.013 0.000 0.279 522 L C -0.520 176.300 176.870 -0.083 0.000 1.108 522 L CA 0.289 55.010 54.840 -0.197 0.000 0.852 522 L CB 0.532 42.531 42.059 -0.100 0.000 1.169 522 L HN 0.179 nan 8.230 nan 0.000 0.452 523 A N 3.881 126.601 122.820 -0.167 0.000 2.564 523 A HA 0.727 5.039 4.320 -0.013 0.000 0.291 523 A C 0.459 178.003 177.584 -0.068 0.000 1.102 523 A CA -0.131 51.769 52.037 -0.227 0.000 0.660 523 A CB 0.361 18.764 19.000 -0.995 0.000 1.283 523 A HN 0.938 nan 8.150 nan 0.000 0.430 524 A N 0.378 123.237 122.820 0.066 0.000 1.933 524 A HA -0.113 4.200 4.320 -0.013 0.000 0.218 524 A C 1.986 179.577 177.584 0.010 0.000 1.175 524 A CA 1.976 54.054 52.037 0.070 0.000 0.628 524 A CB -0.675 18.412 19.000 0.145 0.000 0.814 524 A HN 1.078 nan 8.150 nan 0.000 0.444 525 R N -0.582 119.892 120.500 -0.043 0.000 2.159 525 R HA -0.100 4.232 4.340 -0.013 0.000 0.237 525 R C 0.562 176.833 176.300 -0.049 0.000 1.131 525 R CA 1.719 57.789 56.100 -0.050 0.000 0.982 525 R CB -0.554 29.686 30.300 -0.101 0.000 0.868 525 R HN 0.378 nan 8.270 nan 0.000 0.453 526 N N 0.109 118.767 118.700 -0.071 0.000 2.270 526 N HA 0.100 4.832 4.740 -0.013 0.000 0.198 526 N C -0.530 174.974 175.510 -0.010 0.000 1.117 526 N CA 0.076 53.111 53.050 -0.025 0.000 0.845 526 N CB 0.414 38.901 38.487 -0.000 0.000 0.980 526 N HN 0.197 nan 8.380 nan 0.000 0.486 527 C N 0.560 119.848 119.300 -0.020 0.000 2.399 527 C HA 0.675 5.128 4.460 -0.013 0.000 0.348 527 C C 0.332 175.301 174.990 -0.035 0.000 1.183 527 C CA -0.851 58.153 59.018 -0.023 0.000 2.023 527 C CB 1.106 28.833 27.740 -0.022 0.000 2.361 527 C HN 0.133 nan 8.230 nan 0.000 0.521 528 L N 0.979 122.165 121.223 -0.062 0.000 2.350 528 L HA 0.810 5.142 4.340 -0.013 0.000 0.260 528 L C -1.032 175.743 176.870 -0.159 0.000 1.015 528 L CA -0.656 54.120 54.840 -0.106 0.000 0.821 528 L CB 1.848 43.842 42.059 -0.109 0.000 1.370 528 L HN 0.373 nan 8.230 nan 0.000 0.416 529 V N 0.659 120.422 119.914 -0.251 0.000 2.540 529 V HA 0.402 4.514 4.120 -0.013 0.000 0.302 529 V C -0.405 175.490 176.094 -0.333 0.000 1.035 529 V CA -0.875 61.214 62.300 -0.352 0.000 0.873 529 V CB 1.578 32.977 31.823 -0.708 0.000 0.992 529 V HN 0.895 nan 8.190 nan 0.000 0.428 530 N N 2.844 121.395 118.700 -0.249 0.000 2.418 530 N HA 0.122 4.855 4.740 -0.013 0.000 0.283 530 N C 0.910 176.312 175.510 -0.180 0.000 1.267 530 N CA -0.164 52.764 53.050 -0.204 0.000 0.975 530 N CB 0.214 38.631 38.487 -0.118 0.000 1.167 530 N HN 0.674 nan 8.380 nan 0.000 0.581 531 D N -1.281 119.053 120.400 -0.110 0.000 2.271 531 D HA -0.260 4.372 4.640 -0.013 0.000 0.207 531 D C 0.469 176.747 176.300 -0.036 0.000 0.983 531 D CA 1.563 55.529 54.000 -0.055 0.000 0.878 531 D CB -0.291 40.510 40.800 0.002 0.000 0.920 531 D HN 0.725 nan 8.370 nan 0.000 0.479 532 Q N -0.797 118.978 119.800 -0.042 0.000 2.188 532 Q HA 0.331 4.664 4.340 -0.013 0.000 0.212 532 Q C 0.837 176.827 176.000 -0.017 0.000 0.846 532 Q CA 0.214 56.008 55.803 -0.014 0.000 0.989 532 Q CB 0.849 29.586 28.738 -0.002 0.000 1.114 532 Q HN 0.464 nan 8.270 nan 0.000 0.488 533 G N 0.698 109.461 108.800 -0.062 0.000 2.155 533 G HA2 -0.269 3.683 3.960 -0.013 0.000 0.257 533 G HA3 -0.269 3.683 3.960 -0.013 0.000 0.257 533 G C 0.281 175.144 174.900 -0.063 0.000 0.983 533 G CA 0.249 45.318 45.100 -0.050 0.000 0.676 533 G HN 0.267 nan 8.290 nan 0.000 0.528 534 V N 0.634 120.503 119.914 -0.075 0.000 2.614 534 V HA 0.464 4.577 4.120 -0.013 0.000 0.291 534 V C 0.921 176.958 176.094 -0.094 0.000 1.049 534 V CA -0.402 61.861 62.300 -0.061 0.000 1.038 534 V CB 1.682 33.479 31.823 -0.044 0.000 0.980 534 V HN 0.273 nan 8.190 nan 0.000 0.481 535 V N 5.511 125.383 119.914 -0.069 0.000 2.547 535 V HA 0.564 4.676 4.120 -0.013 0.000 0.299 535 V C -0.041 176.027 176.094 -0.043 0.000 1.040 535 V CA -0.843 61.413 62.300 -0.073 0.000 0.913 535 V CB 1.604 33.393 31.823 -0.056 0.000 0.992 535 V HN 0.869 nan 8.190 nan 0.000 0.449 536 K N 2.550 122.919 120.400 -0.051 0.000 2.498 536 K HA 0.654 4.967 4.320 -0.013 0.000 0.254 536 K C -1.525 175.057 176.600 -0.031 0.000 0.933 536 K CA -0.782 55.485 56.287 -0.033 0.000 0.806 536 K CB 2.802 35.277 32.500 -0.042 0.000 1.301 536 K HN 0.400 nan 8.250 nan 0.000 0.432 537 V N 1.477 121.378 119.914 -0.020 0.000 2.546 537 V HA 0.142 4.254 4.120 -0.013 0.000 0.284 537 V C 0.268 176.376 176.094 0.025 0.000 1.050 537 V CA -0.390 61.902 62.300 -0.013 0.000 0.981 537 V CB 1.565 33.359 31.823 -0.048 0.000 0.990 537 V HN 0.768 nan 8.190 nan 0.000 0.474 538 S N 2.865 118.603 115.700 0.064 0.000 2.439 538 S HA 0.104 4.567 4.470 -0.013 0.000 0.282 538 S C 1.015 175.717 174.600 0.171 0.000 1.170 538 S CA -0.757 57.497 58.200 0.089 0.000 1.054 538 S CB 0.255 63.504 63.200 0.081 0.000 0.956 538 S HN 0.772 nan 8.310 nan 0.000 0.490 539 D N 4.113 124.544 120.400 0.052 0.000 2.204 539 D HA -0.154 4.479 4.640 -0.013 0.000 0.189 539 D C 0.277 176.323 176.300 -0.424 0.000 1.006 539 D CA 1.810 55.735 54.000 -0.125 0.000 0.855 539 D CB -0.189 40.481 40.800 -0.217 0.000 0.946 539 D HN 0.563 nan 8.370 nan 0.000 0.448 540 F N -0.041 119.873 119.950 -0.060 0.000 2.440 540 F HA 0.487 5.008 4.527 -0.010 0.000 0.328 540 F C 1.490 177.267 175.800 -0.038 0.000 1.070 540 F CA -1.067 56.871 58.000 -0.103 0.000 1.011 540 F CB 1.010 39.977 39.000 -0.055 0.000 1.226 540 F HN -0.199 nan 8.300 nan 0.000 0.491 541 G N 1.705 110.582 108.800 0.129 0.000 2.353 541 G HA2 0.102 4.054 3.960 -0.013 0.000 0.239 541 G HA3 0.102 4.054 3.960 -0.013 0.000 0.239 541 G C 0.902 175.852 174.900 0.083 0.000 1.295 541 G CA -0.363 44.785 45.100 0.079 0.000 0.884 541 G HN 0.769 nan 8.290 nan 0.000 0.537 542 L N 2.225 123.487 121.223 0.064 0.000 2.042 542 L HA -0.147 4.185 4.340 -0.013 0.000 0.210 542 L C 3.081 179.991 176.870 0.066 0.000 1.076 542 L CA 1.519 56.400 54.840 0.069 0.000 0.749 542 L CB -0.425 41.664 42.059 0.049 0.000 0.893 542 L HN 0.604 nan 8.230 nan 0.000 0.432 543 S N -0.467 115.253 115.700 0.033 0.000 2.440 543 S HA -0.112 4.350 4.470 -0.013 0.000 0.240 543 S C 0.919 175.516 174.600 -0.005 0.000 1.014 543 S CA 0.751 58.964 58.200 0.022 0.000 0.980 543 S CB -0.209 62.987 63.200 -0.007 0.000 0.775 543 S HN 0.297 nan 8.310 nan 0.000 0.499 544 R N 0.346 120.818 120.500 -0.047 0.000 2.421 544 R HA 0.109 4.441 4.340 -0.013 0.000 0.305 544 R C -0.119 176.112 176.300 -0.115 0.000 1.039 544 R CA 0.166 56.108 56.100 -0.262 0.000 1.003 544 R CB -0.136 29.984 30.300 -0.300 0.000 0.959 544 R HN 0.398 nan 8.270 nan 0.000 0.427 545 Y N -0.732 119.579 120.300 0.018 0.000 4.881 545 Y HA -0.335 4.203 4.550 -0.019 0.000 0.241 545 Y C 0.937 176.917 175.900 0.132 0.000 0.985 545 Y CA 0.568 58.695 58.100 0.044 0.000 1.976 545 Y CB -2.071 36.437 38.460 0.080 0.000 1.528 545 Y HN 0.430 nan 8.280 nan 0.000 0.581 546 V N -0.914 119.140 119.914 0.234 0.000 2.635 546 V HA -0.021 4.092 4.120 -0.013 0.000 0.233 546 V C 1.873 178.125 176.094 0.263 0.000 1.097 546 V CA 1.501 63.931 62.300 0.217 0.000 1.134 546 V CB -0.217 31.699 31.823 0.155 0.000 0.841 546 V HN 0.269 nan 8.190 nan 0.000 0.496 547 L N -1.067 120.292 121.223 0.227 0.000 2.316 547 L HA 0.283 4.615 4.340 -0.013 0.000 0.207 547 L C 0.379 177.495 176.870 0.409 0.000 1.070 547 L CA 0.780 55.765 54.840 0.241 0.000 0.820 547 L CB 0.114 42.252 42.059 0.132 0.000 0.992 547 L HN 0.326 nan 8.230 nan 0.000 0.466 548 D N -1.114 119.424 120.400 0.231 0.000 2.477 548 D HA 0.210 4.843 4.640 -0.013 0.000 0.234 548 D C -1.074 174.938 176.300 -0.480 0.000 1.048 548 D CA -0.548 53.478 54.000 0.045 0.000 0.959 548 D CB 2.286 43.089 40.800 0.004 0.000 1.408 548 D HN -0.188 nan 8.370 nan 0.000 0.496 549 D N 0.595 120.614 120.400 -0.634 0.000 2.371 549 D HA -0.045 4.588 4.640 -0.013 0.000 0.242 549 D C 1.480 177.497 176.300 -0.472 0.000 1.218 549 D CA -0.031 53.551 54.000 -0.697 0.000 0.945 549 D CB 0.856 41.463 40.800 -0.321 0.000 1.137 549 D HN 0.365 nan 8.370 nan 0.000 0.464 550 E N 0.770 120.702 120.200 -0.448 0.000 2.204 550 E HA -0.225 4.117 4.350 -0.013 0.000 0.194 550 E C 1.645 178.051 176.600 -0.324 0.000 0.989 550 E CA 1.228 57.380 56.400 -0.414 0.000 0.824 550 E CB -0.503 28.994 29.700 -0.338 0.000 0.756 550 E HN 0.644 nan 8.360 nan 0.000 0.477 551 Y N 1.647 121.862 120.300 -0.142 0.000 2.373 551 Y HA -0.035 4.505 4.550 -0.017 0.000 0.293 551 Y C 2.224 178.086 175.900 -0.065 0.000 1.129 551 Y CA 1.600 59.651 58.100 -0.081 0.000 1.226 551 Y CB 0.357 38.781 38.460 -0.059 0.000 1.000 551 Y HN 0.108 nan 8.280 nan 0.000 0.549 552 T N -2.069 112.506 114.554 0.036 0.000 3.026 552 T HA -0.006 4.336 4.350 -0.013 0.000 0.245 552 T C 0.829 175.534 174.700 0.008 0.000 1.004 552 T CA 0.342 62.465 62.100 0.038 0.000 1.069 552 T CB -0.248 68.651 68.868 0.052 0.000 1.005 552 T HN 0.176 nan 8.240 nan 0.000 0.472 553 S N 2.169 117.829 115.700 -0.067 0.000 2.466 553 S HA 0.318 4.780 4.470 -0.013 0.000 0.286 553 S C 0.485 175.060 174.600 -0.042 0.000 1.221 553 S CA -0.245 57.914 58.200 -0.069 0.000 1.091 553 S CB -0.124 62.994 63.200 -0.137 0.000 0.956 553 S HN 0.296 nan 8.310 nan 0.000 0.501 554 S N 0.844 116.541 115.700 -0.005 0.000 3.787 554 S HA -0.101 4.362 4.470 -0.013 0.000 0.321 554 S C -0.230 174.505 174.600 0.225 0.000 1.119 554 S CA 0.618 58.834 58.200 0.028 0.000 0.918 554 S CB -1.878 61.283 63.200 -0.066 0.000 0.913 554 S HN 0.981 nan 8.310 nan 0.000 0.506 555 V N 0.001 120.039 119.914 0.208 0.000 2.638 555 V HA 0.782 4.894 4.120 -0.013 0.000 0.306 555 V C 1.161 177.373 176.094 0.196 0.000 1.052 555 V CA 0.168 62.604 62.300 0.225 0.000 0.885 555 V CB 1.314 33.220 31.823 0.138 0.000 0.999 555 V HN 1.028 nan 8.190 nan 0.000 0.424 556 G N 4.259 113.160 108.800 0.169 0.000 2.574 556 G HA2 -0.355 3.597 3.960 -0.013 0.000 0.301 556 G HA3 -0.355 3.597 3.960 -0.013 0.000 0.301 556 G C 1.375 176.362 174.900 0.144 0.000 1.166 556 G CA 1.300 46.464 45.100 0.106 0.000 0.971 556 G HN 1.710 nan 8.290 nan 0.000 0.542 557 S N 0.188 115.955 115.700 0.112 0.000 2.474 557 S HA 0.064 4.526 4.470 -0.013 0.000 0.235 557 S C 1.738 176.416 174.600 0.130 0.000 0.997 557 S CA 2.082 60.347 58.200 0.108 0.000 0.949 557 S CB -0.040 63.208 63.200 0.081 0.000 0.766 557 S HN 0.599 nan 8.310 nan 0.000 0.517 558 K N 0.499 120.983 120.400 0.140 0.000 2.493 558 K HA 0.394 4.706 4.320 -0.013 0.000 0.207 558 K C -0.415 176.267 176.600 0.137 0.000 1.033 558 K CA -0.449 55.909 56.287 0.118 0.000 1.161 558 K CB -0.117 32.431 32.500 0.079 0.000 0.873 558 K HN 0.442 nan 8.250 nan 0.000 0.491 559 F N 2.733 122.724 119.950 0.068 0.000 2.443 559 F HA 0.190 4.708 4.527 -0.014 0.000 0.353 559 F C -1.701 174.173 175.800 0.122 0.000 1.101 559 F CA -2.518 55.533 58.000 0.084 0.000 1.226 559 F CB 0.773 39.820 39.000 0.078 0.000 1.140 559 F HN 0.025 nan 8.300 nan 0.000 0.557 560 P HA 0.029 nan 4.420 nan 0.000 0.230 560 P C 0.816 178.203 177.300 0.145 0.000 1.791 560 P CA 0.233 63.260 63.100 -0.123 0.000 1.020 560 P CB 0.210 31.764 31.700 -0.244 0.000 1.977 561 V N 2.854 122.954 119.914 0.310 0.000 2.255 561 V HA -0.274 3.839 4.120 -0.013 0.000 0.247 561 V C 2.593 178.790 176.094 0.172 0.000 1.051 561 V CA 1.926 64.394 62.300 0.280 0.000 1.018 561 V CB -0.952 30.986 31.823 0.193 0.000 0.641 561 V HN 0.375 nan 8.190 nan 0.000 0.445 562 R N -1.155 119.467 120.500 0.203 0.000 2.193 562 R HA -0.128 4.204 4.340 -0.013 0.000 0.229 562 R C 1.749 177.965 176.300 -0.141 0.000 1.110 562 R CA 1.305 57.361 56.100 -0.072 0.000 0.988 562 R CB -0.182 29.913 30.300 -0.342 0.000 0.871 562 R HN 0.583 nan 8.270 nan 0.000 0.458 563 W N 0.668 122.063 121.300 0.158 0.000 3.330 563 W HA 0.279 4.933 4.660 -0.011 0.000 0.348 563 W C -0.240 176.437 176.519 0.262 0.000 1.205 563 W CA -0.297 57.186 57.345 0.230 0.000 1.841 563 W CB 0.463 30.015 29.460 0.153 0.000 1.084 563 W HN -0.127 nan 8.180 nan 0.000 0.665 564 S N 1.838 117.657 115.700 0.199 0.000 2.454 564 S HA 0.393 4.856 4.470 -0.013 0.000 0.306 564 S C -2.112 171.936 174.600 -0.920 0.000 1.100 564 S CA -1.079 57.020 58.200 -0.169 0.000 1.087 564 S CB 2.279 65.481 63.200 0.003 0.000 1.019 564 S HN -0.166 nan 8.310 nan 0.000 0.480 565 P HA 0.247 nan 4.420 nan 0.000 0.274 565 P C -2.144 174.607 177.300 -0.916 0.000 1.246 565 P CA -1.540 60.529 63.100 -1.718 0.000 0.795 565 P CB 0.141 31.308 31.700 -0.889 0.000 1.006 566 P HA -0.216 nan 4.420 nan 0.000 0.216 566 P C 1.499 178.541 177.300 -0.430 0.000 1.153 566 P CA 1.814 64.629 63.100 -0.474 0.000 0.858 566 P CB -0.237 31.271 31.700 -0.320 0.000 0.789 567 E N 0.191 120.193 120.200 -0.329 0.000 2.209 567 E HA -0.107 4.235 4.350 -0.013 0.000 0.196 567 E C 1.871 178.302 176.600 -0.281 0.000 0.993 567 E CA 1.227 57.505 56.400 -0.205 0.000 0.819 567 E CB -1.279 28.402 29.700 -0.032 0.000 0.745 567 E HN 0.114 nan 8.360 nan 0.000 0.477 568 V N 1.525 121.207 119.914 -0.387 0.000 2.407 568 V HA -0.152 3.961 4.120 -0.013 0.000 0.245 568 V C 2.591 178.457 176.094 -0.380 0.000 1.041 568 V CA 1.095 63.111 62.300 -0.473 0.000 1.040 568 V CB -0.385 31.127 31.823 -0.519 0.000 0.671 568 V HN 0.195 nan 8.190 nan 0.000 0.455 569 L N -0.986 120.022 121.223 -0.358 0.000 2.141 569 L HA -0.125 4.208 4.340 -0.013 0.000 0.209 569 L C 2.354 179.009 176.870 -0.358 0.000 1.094 569 L CA 1.537 56.188 54.840 -0.316 0.000 0.763 569 L CB -0.338 41.553 42.059 -0.280 0.000 0.908 569 L HN 0.335 nan 8.230 nan 0.000 0.437 570 M N -2.464 116.845 119.600 -0.486 0.000 2.466 570 M HA -0.006 4.467 4.480 -0.013 0.000 0.265 570 M C 0.986 176.986 176.300 -0.500 0.000 1.122 570 M CA 1.314 56.240 55.300 -0.624 0.000 1.157 570 M CB 0.286 32.252 32.600 -1.058 0.000 1.352 570 M HN 0.133 nan 8.290 nan 0.000 0.464 571 Y N -1.208 118.996 120.300 -0.160 0.000 2.563 571 Y HA 0.298 4.840 4.550 -0.013 0.000 0.250 571 Y C 0.851 176.679 175.900 -0.119 0.000 1.126 571 Y CA -0.578 57.448 58.100 -0.123 0.000 1.231 571 Y CB 0.818 39.214 38.460 -0.107 0.000 1.288 571 Y HN 0.028 nan 8.280 nan 0.000 0.537 572 S N 1.418 117.075 115.700 -0.071 0.000 3.581 572 S HA -0.190 4.273 4.470 -0.013 0.000 0.354 572 S C 0.229 174.778 174.600 -0.086 0.000 1.059 572 S CA 0.585 58.735 58.200 -0.083 0.000 1.060 572 S CB -0.893 62.383 63.200 0.126 0.000 0.908 572 S HN 0.278 nan 8.310 nan 0.000 0.475 573 K N 1.521 121.812 120.400 -0.183 0.000 2.150 573 K HA 0.299 4.611 4.320 -0.013 0.000 0.261 573 K C -0.403 176.061 176.600 -0.227 0.000 1.127 573 K CA -0.001 56.232 56.287 -0.091 0.000 0.989 573 K CB -0.270 32.229 32.500 -0.002 0.000 1.475 573 K HN 0.225 nan 8.250 nan 0.000 0.391 574 F N 0.818 120.794 119.950 0.042 0.000 2.384 574 F HA 0.245 4.765 4.527 -0.012 0.000 0.338 574 F C 1.222 177.038 175.800 0.027 0.000 1.103 574 F CA 0.016 58.040 58.000 0.040 0.000 1.157 574 F CB 1.284 40.306 39.000 0.037 0.000 1.167 574 F HN 0.427 nan 8.300 nan 0.000 0.529 575 S N -0.730 115.090 115.700 0.199 0.000 2.656 575 S HA 0.222 4.684 4.470 -0.013 0.000 0.265 575 S C 0.488 175.162 174.600 0.123 0.000 1.132 575 S CA -0.248 58.026 58.200 0.124 0.000 0.819 575 S CB 0.576 63.823 63.200 0.078 0.000 1.119 575 S HN 0.692 nan 8.310 nan 0.000 0.476 576 S N 0.737 116.494 115.700 0.095 0.000 2.440 576 S HA -0.087 4.376 4.470 -0.013 0.000 0.238 576 S C 1.293 175.957 174.600 0.105 0.000 1.010 576 S CA 0.840 59.109 58.200 0.115 0.000 0.972 576 S CB -0.599 62.655 63.200 0.090 0.000 0.774 576 S HN 0.627 nan 8.310 nan 0.000 0.501 577 K N 1.826 122.271 120.400 0.075 0.000 2.439 577 K HA 0.100 4.412 4.320 -0.013 0.000 0.197 577 K C 2.340 179.031 176.600 0.152 0.000 1.041 577 K CA 1.057 57.389 56.287 0.074 0.000 0.970 577 K CB -0.545 31.986 32.500 0.051 0.000 0.773 577 K HN 0.733 nan 8.250 nan 0.000 0.479 578 S N 0.783 116.578 115.700 0.158 0.000 2.406 578 S HA -0.061 4.401 4.470 -0.013 0.000 0.224 578 S C 1.480 176.268 174.600 0.313 0.000 1.030 578 S CA 0.609 58.927 58.200 0.197 0.000 0.958 578 S CB -0.088 63.176 63.200 0.107 0.000 0.811 578 S HN 0.075 nan 8.310 nan 0.000 0.489 579 D N 1.966 122.549 120.400 0.305 0.000 2.144 579 D HA -0.007 4.625 4.640 -0.013 0.000 0.199 579 D C 1.911 178.512 176.300 0.502 0.000 0.984 579 D CA 0.708 54.947 54.000 0.398 0.000 0.834 579 D CB -0.283 40.757 40.800 0.400 0.000 0.955 579 D HN 0.273 nan 8.370 nan 0.000 0.465 580 I N 0.350 121.079 120.570 0.265 0.000 2.163 580 I HA -0.262 3.901 4.170 -0.013 0.000 0.243 580 I C 2.398 178.708 176.117 0.321 0.000 1.085 580 I CA 0.923 62.250 61.300 0.045 0.000 1.347 580 I CB -1.121 36.778 38.000 -0.167 0.000 1.044 580 I HN 0.327 nan 8.210 nan 0.000 0.408 581 W N 2.265 123.693 121.300 0.213 0.000 2.335 581 W HA -0.246 4.406 4.660 -0.013 0.000 0.311 581 W C 2.511 179.276 176.519 0.410 0.000 1.213 581 W CA 2.513 60.053 57.345 0.324 0.000 1.274 581 W CB -0.269 29.329 29.460 0.231 0.000 1.148 581 W HN 0.157 nan 8.180 nan 0.000 0.498 582 A N -0.196 123.038 122.820 0.690 0.000 1.968 582 A HA -0.159 4.153 4.320 -0.013 0.000 0.217 582 A C 1.856 179.767 177.584 0.546 0.000 1.169 582 A CA 1.271 53.689 52.037 0.635 0.000 0.638 582 A CB -1.469 17.870 19.000 0.566 0.000 0.812 582 A HN 0.341 nan 8.150 nan 0.000 0.446 583 F N 1.474 121.655 119.950 0.385 0.000 2.069 583 F HA -0.109 4.410 4.527 -0.013 0.000 0.298 583 F C 2.286 178.250 175.800 0.274 0.000 1.113 583 F CA 1.639 59.838 58.000 0.332 0.000 1.214 583 F CB -0.844 38.427 39.000 0.452 0.000 0.978 583 F HN 0.206 nan 8.300 nan 0.000 0.474 584 G N 0.181 109.116 108.800 0.224 0.000 2.529 584 G HA2 -0.291 3.662 3.960 -0.013 0.000 0.219 584 G HA3 -0.291 3.662 3.960 -0.013 0.000 0.219 584 G C 1.756 176.835 174.900 0.298 0.000 1.177 584 G CA 1.570 46.691 45.100 0.035 0.000 0.773 584 G HN 0.379 nan 8.290 nan 0.000 0.573 585 V N 0.747 120.890 119.914 0.381 0.000 2.515 585 V HA -0.104 4.009 4.120 -0.013 0.000 0.250 585 V C 2.637 178.874 176.094 0.238 0.000 1.058 585 V CA 1.562 63.962 62.300 0.167 0.000 1.064 585 V CB -0.288 31.441 31.823 -0.157 0.000 0.675 585 V HN 0.385 nan 8.190 nan 0.000 0.461 586 L N -0.615 120.773 121.223 0.275 0.000 2.141 586 L HA -0.076 4.257 4.340 -0.013 0.000 0.209 586 L C 2.159 179.080 176.870 0.084 0.000 1.094 586 L CA 1.821 56.810 54.840 0.248 0.000 0.763 586 L CB -0.598 41.590 42.059 0.215 0.000 0.908 586 L HN 0.217 nan 8.230 nan 0.000 0.437 587 M N -2.060 117.495 119.600 -0.075 0.000 2.086 587 M HA -0.252 4.221 4.480 -0.013 0.000 0.261 587 M C 2.177 178.590 176.300 0.189 0.000 1.067 587 M CA 2.355 57.629 55.300 -0.043 0.000 1.116 587 M CB -0.702 31.785 32.600 -0.188 0.000 1.348 587 M HN 0.510 nan 8.290 nan 0.000 0.407 588 W N 1.760 123.099 121.300 0.065 0.000 2.321 588 W HA -0.236 4.416 4.660 -0.013 0.000 0.306 588 W C 2.010 178.543 176.519 0.023 0.000 1.217 588 W CA 1.972 59.357 57.345 0.067 0.000 1.257 588 W CB -0.149 29.322 29.460 0.018 0.000 1.145 588 W HN 0.225 nan 8.180 nan 0.000 0.509 589 E N -0.105 120.278 120.200 0.306 0.000 2.118 589 E HA -0.257 4.085 4.350 -0.013 0.000 0.195 589 E C 2.061 178.622 176.600 -0.064 0.000 0.992 589 E CA 1.820 58.314 56.400 0.157 0.000 0.804 589 E CB -0.462 29.421 29.700 0.305 0.000 0.741 589 E HN 0.416 nan 8.360 nan 0.000 0.458 590 I N -0.186 120.348 120.570 -0.059 0.000 2.233 590 I HA -0.246 3.916 4.170 -0.013 0.000 0.243 590 I C 1.867 177.797 176.117 -0.312 0.000 1.093 590 I CA 1.046 62.232 61.300 -0.190 0.000 1.380 590 I CB -0.189 37.678 38.000 -0.221 0.000 1.067 590 I HN 0.073 nan 8.210 nan 0.000 0.413 591 Y N 0.675 120.847 120.300 -0.214 0.000 2.497 591 Y HA -0.163 4.379 4.550 -0.013 0.000 0.292 591 Y C 2.552 178.268 175.900 -0.306 0.000 1.137 591 Y CA 1.243 59.211 58.100 -0.221 0.000 1.285 591 Y CB -0.166 38.190 38.460 -0.174 0.000 0.991 591 Y HN 0.228 nan 8.280 nan 0.000 0.556 592 S N -0.968 114.499 115.700 -0.389 0.000 2.572 592 S HA 0.166 4.628 4.470 -0.013 0.000 0.228 592 S C 0.495 174.937 174.600 -0.264 0.000 0.963 592 S CA -0.265 57.649 58.200 -0.476 0.000 0.939 592 S CB -0.711 61.800 63.200 -1.147 0.000 0.804 592 S HN 0.388 nan 8.310 nan 0.000 0.480 593 L N 0.813 121.927 121.223 -0.181 0.000 3.597 593 L HA -0.205 4.128 4.340 -0.013 0.000 0.440 593 L C 1.127 177.974 176.870 -0.039 0.000 1.277 593 L CA 0.237 55.031 54.840 -0.077 0.000 0.852 593 L CB -2.327 39.723 42.059 -0.014 0.000 1.708 593 L HN 0.688 nan 8.230 nan 0.000 0.885 594 G N -1.003 107.770 108.800 -0.045 0.000 2.136 594 G HA2 -0.288 3.665 3.960 -0.013 0.000 0.242 594 G HA3 -0.288 3.665 3.960 -0.013 0.000 0.242 594 G C 0.352 175.301 174.900 0.081 0.000 0.989 594 G CA 0.433 45.562 45.100 0.048 0.000 0.682 594 G HN 0.475 nan 8.290 nan 0.000 0.522 595 K N -0.275 120.134 120.400 0.016 0.000 2.414 595 K HA 0.329 4.642 4.320 -0.013 0.000 0.272 595 K C 1.058 177.851 176.600 0.321 0.000 0.993 595 K CA -0.168 56.192 56.287 0.122 0.000 0.964 595 K CB 0.392 32.922 32.500 0.049 0.000 0.925 595 K HN 0.355 nan 8.250 nan 0.000 0.487 596 M N 5.766 125.531 119.600 0.275 0.000 2.188 596 M HA 0.135 4.608 4.480 -0.013 0.000 0.354 596 M C -2.102 174.257 176.300 0.098 0.000 1.342 596 M CA -1.666 53.774 55.300 0.234 0.000 1.117 596 M CB 0.764 33.471 32.600 0.178 0.000 1.670 596 M HN 0.276 nan 8.290 nan 0.000 0.466 597 P HA -0.100 nan 4.420 nan 0.000 0.265 597 P C -1.119 175.819 177.300 -0.603 0.000 1.187 597 P CA 0.579 63.079 63.100 -0.999 0.000 0.766 597 P CB -0.116 30.901 31.700 -1.137 0.000 0.820 598 Y N -0.510 119.421 120.300 -0.616 0.000 3.168 598 Y HA -0.259 4.284 4.550 -0.013 0.000 0.207 598 Y C 1.743 177.474 175.900 -0.282 0.000 1.280 598 Y CA 0.974 58.837 58.100 -0.395 0.000 1.235 598 Y CB -2.801 35.553 38.460 -0.177 0.000 1.370 598 Y HN 0.520 nan 8.280 nan 0.000 0.537 599 E N 0.672 120.789 120.200 -0.138 0.000 2.267 599 E HA -0.228 4.114 4.350 -0.013 0.000 0.197 599 E C 1.464 178.028 176.600 -0.060 0.000 0.998 599 E CA 1.607 57.992 56.400 -0.025 0.000 0.830 599 E CB -0.110 29.631 29.700 0.068 0.000 0.751 599 E HN 0.715 nan 8.360 nan 0.000 0.491 600 R N -0.422 119.938 120.500 -0.233 0.000 2.334 600 R HA 0.208 4.540 4.340 -0.013 0.000 0.216 600 R C -0.419 175.862 176.300 -0.032 0.000 0.905 600 R CA -0.149 55.828 56.100 -0.205 0.000 1.064 600 R CB 0.317 30.428 30.300 -0.315 0.000 1.046 600 R HN 0.056 nan 8.270 nan 0.000 0.508 601 F N 0.001 119.956 119.950 0.007 0.000 2.575 601 F HA 0.273 4.792 4.527 -0.013 0.000 0.330 601 F C 1.152 176.949 175.800 -0.004 0.000 1.056 601 F CA -1.799 56.185 58.000 -0.026 0.000 0.964 601 F CB 1.031 39.984 39.000 -0.078 0.000 1.258 601 F HN -0.183 nan 8.300 nan 0.000 0.484 602 T N -1.885 112.786 114.554 0.195 0.000 2.824 602 T HA 0.214 4.556 4.350 -0.013 0.000 0.277 602 T C 0.993 175.734 174.700 0.069 0.000 0.975 602 T CA -0.598 61.565 62.100 0.105 0.000 0.966 602 T CB 0.662 69.567 68.868 0.062 0.000 1.054 602 T HN 0.377 nan 8.240 nan 0.000 0.533 603 N N 0.784 119.520 118.700 0.059 0.000 2.061 603 N HA -0.116 4.616 4.740 -0.013 0.000 0.193 603 N C 2.212 177.708 175.510 -0.023 0.000 1.030 603 N CA 1.668 54.738 53.050 0.033 0.000 0.856 603 N CB -0.905 37.626 38.487 0.075 0.000 1.023 603 N HN 0.683 nan 8.380 nan 0.000 0.424 604 S N 1.079 116.766 115.700 -0.022 0.000 2.359 604 S HA -0.126 4.336 4.470 -0.013 0.000 0.224 604 S C 1.782 176.329 174.600 -0.088 0.000 1.035 604 S CA 1.138 59.305 58.200 -0.055 0.000 1.018 604 S CB -0.310 62.865 63.200 -0.043 0.000 0.876 604 S HN 0.458 nan 8.310 nan 0.000 0.448 605 E N 0.585 120.728 120.200 -0.096 0.000 2.150 605 E HA -0.067 4.275 4.350 -0.013 0.000 0.193 605 E C 2.088 178.572 176.600 -0.195 0.000 0.985 605 E CA 1.312 57.615 56.400 -0.163 0.000 0.814 605 E CB -0.235 29.268 29.700 -0.328 0.000 0.752 605 E HN 0.428 nan 8.360 nan 0.000 0.466 606 T N 0.763 115.199 114.554 -0.196 0.000 2.777 606 T HA -0.134 4.208 4.350 -0.013 0.000 0.266 606 T C 2.007 176.531 174.700 -0.294 0.000 1.040 606 T CA 1.108 63.022 62.100 -0.310 0.000 1.141 606 T CB -0.197 68.451 68.868 -0.365 0.000 0.868 606 T HN 0.241 nan 8.240 nan 0.000 0.444 607 A N 1.658 124.355 122.820 -0.205 0.000 1.877 607 A HA -0.156 4.157 4.320 -0.013 0.000 0.216 607 A C 2.210 179.679 177.584 -0.192 0.000 1.186 607 A CA 1.789 53.709 52.037 -0.195 0.000 0.620 607 A CB -0.613 18.293 19.000 -0.156 0.000 0.822 607 A HN 0.547 nan 8.150 nan 0.000 0.443 608 E N -1.170 118.926 120.200 -0.174 0.000 2.051 608 E HA -0.209 4.133 4.350 -0.013 0.000 0.192 608 E C 1.938 178.382 176.600 -0.260 0.000 0.991 608 E CA 1.584 57.851 56.400 -0.221 0.000 0.799 608 E CB -0.263 29.282 29.700 -0.258 0.000 0.748 608 E HN 0.809 nan 8.360 nan 0.000 0.449 609 H N -0.344 118.581 119.070 -0.241 0.000 2.423 609 H HA -0.077 4.472 4.556 -0.013 0.000 0.297 609 H C 1.774 177.029 175.328 -0.121 0.000 1.075 609 H CA 0.871 56.808 56.048 -0.185 0.000 1.342 609 H CB 0.144 29.769 29.762 -0.229 0.000 1.395 609 H HN 0.101 nan 8.280 nan 0.000 0.530 610 I N 0.576 121.100 120.570 -0.076 0.000 2.179 610 I HA -0.172 3.990 4.170 -0.013 0.000 0.242 610 I C 2.457 178.532 176.117 -0.070 0.000 1.088 610 I CA 1.272 62.530 61.300 -0.071 0.000 1.357 610 I CB -1.365 36.526 38.000 -0.182 0.000 1.051 610 I HN 0.259 nan 8.210 nan 0.000 0.409 611 A N -0.420 122.319 122.820 -0.135 0.000 2.125 611 A HA -0.182 4.130 4.320 -0.013 0.000 0.219 611 A C 1.968 179.496 177.584 -0.094 0.000 1.156 611 A CA 1.085 53.039 52.037 -0.138 0.000 0.671 611 A CB -0.561 18.333 19.000 -0.176 0.000 0.794 611 A HN 0.586 nan 8.150 nan 0.000 0.459 612 Q N -1.488 118.260 119.800 -0.087 0.000 2.246 612 Q HA 0.311 4.644 4.340 -0.013 0.000 0.202 612 Q C 0.914 176.913 176.000 -0.002 0.000 0.883 612 Q CA 0.212 55.977 55.803 -0.063 0.000 0.952 612 Q CB 0.257 28.927 28.738 -0.113 0.000 1.078 612 Q HN 0.781 nan 8.270 nan 0.000 0.493 613 G N 1.927 110.741 108.800 0.025 0.000 2.179 613 G HA2 -0.298 3.654 3.960 -0.013 0.000 0.257 613 G HA3 -0.298 3.654 3.960 -0.013 0.000 0.257 613 G C -0.005 174.961 174.900 0.110 0.000 1.010 613 G CA 0.304 45.447 45.100 0.073 0.000 0.736 613 G HN 0.450 nan 8.290 nan 0.000 0.513 614 L N 0.343 121.637 121.223 0.119 0.000 2.410 614 L HA 0.714 5.047 4.340 -0.013 0.000 0.273 614 L C 0.392 177.364 176.870 0.171 0.000 1.152 614 L CA -0.551 54.394 54.840 0.175 0.000 0.855 614 L CB 0.461 42.666 42.059 0.242 0.000 1.129 614 L HN 0.126 nan 8.230 nan 0.000 0.463 615 R N 4.477 125.084 120.500 0.179 0.000 2.892 615 R HA 0.522 4.854 4.340 -0.013 0.000 0.265 615 R C -0.890 175.415 176.300 0.009 0.000 1.025 615 R CA -1.104 55.043 56.100 0.080 0.000 0.982 615 R CB 1.339 31.774 30.300 0.225 0.000 1.185 615 R HN 0.719 nan 8.270 nan 0.000 0.484 616 L N 2.685 123.676 121.223 -0.386 0.000 2.490 616 L HA 0.056 4.389 4.340 -0.013 0.000 0.274 616 L C 0.305 177.218 176.870 0.073 0.000 1.201 616 L CA -0.141 54.361 54.840 -0.563 0.000 0.869 616 L CB -0.166 41.074 42.059 -1.365 0.000 1.123 616 L HN 0.507 nan 8.230 nan 0.000 0.484 617 Y N 1.560 121.924 120.300 0.107 0.000 2.357 617 Y HA 0.257 4.800 4.550 -0.013 0.000 0.340 617 Y C 0.433 176.435 175.900 0.171 0.000 1.260 617 Y CA -1.278 56.900 58.100 0.131 0.000 1.425 617 Y CB 0.230 38.701 38.460 0.017 0.000 1.326 617 Y HN 0.475 nan 8.280 nan 0.000 0.580 618 R N 3.732 124.140 120.500 -0.154 0.000 2.351 618 R HA 0.274 4.607 4.340 -0.013 0.000 0.318 618 R C -2.588 173.702 176.300 -0.016 0.000 1.055 618 R CA -1.734 54.062 56.100 -0.506 0.000 0.968 618 R CB -0.036 29.573 30.300 -1.151 0.000 0.974 618 R HN 0.514 nan 8.270 nan 0.000 0.439 619 P HA -0.011 nan 4.420 nan 0.000 0.266 619 P C -0.139 177.139 177.300 -0.036 0.000 1.195 619 P CA 0.212 63.290 63.100 -0.037 0.000 0.768 619 P CB 0.551 32.118 31.700 -0.221 0.000 0.838 620 H N 1.418 120.506 119.070 0.030 0.000 2.292 620 H HA -0.189 4.359 4.556 -0.013 0.000 0.292 620 H C 1.635 176.966 175.328 0.005 0.000 1.100 620 H CA 1.456 57.502 56.048 -0.003 0.000 1.238 620 H CB -0.323 29.434 29.762 -0.008 0.000 1.355 620 H HN 0.337 nan 8.280 nan 0.000 0.484 621 L N 0.205 121.533 121.223 0.175 0.000 2.456 621 L HA -0.021 4.311 4.340 -0.013 0.000 0.224 621 L C 1.034 178.014 176.870 0.183 0.000 1.148 621 L CA -0.097 54.849 54.840 0.177 0.000 0.825 621 L CB -0.182 41.996 42.059 0.199 0.000 0.937 621 L HN 0.213 nan 8.230 nan 0.000 0.450 622 A N 0.380 123.222 122.820 0.037 0.000 2.302 622 A HA 0.379 4.691 4.320 -0.013 0.000 0.295 622 A C 0.696 178.195 177.584 -0.140 0.000 1.235 622 A CA -0.366 51.522 52.037 -0.248 0.000 0.876 622 A CB 0.227 19.013 19.000 -0.355 0.000 1.133 622 A HN 0.304 nan 8.150 nan 0.000 0.533 623 S N 2.451 118.075 115.700 -0.127 0.000 2.589 623 S HA 0.127 4.590 4.470 -0.013 0.000 0.265 623 S C 0.782 175.352 174.600 -0.050 0.000 1.342 623 S CA -0.111 58.052 58.200 -0.061 0.000 1.005 623 S CB 0.523 63.702 63.200 -0.036 0.000 0.909 623 S HN 0.670 nan 8.310 nan 0.000 0.555 624 E N 1.427 121.614 120.200 -0.022 0.000 2.085 624 E HA -0.157 4.185 4.350 -0.013 0.000 0.194 624 E C 1.849 178.456 176.600 0.012 0.000 0.994 624 E CA 1.188 57.596 56.400 0.013 0.000 0.801 624 E CB -0.310 29.391 29.700 0.001 0.000 0.743 624 E HN 0.620 nan 8.360 nan 0.000 0.453 625 K N 0.713 121.104 120.400 -0.015 0.000 2.026 625 K HA -0.073 4.240 4.320 -0.013 0.000 0.208 625 K C 2.373 178.944 176.600 -0.048 0.000 1.048 625 K CA 0.767 57.039 56.287 -0.025 0.000 0.929 625 K CB -0.546 31.944 32.500 -0.018 0.000 0.713 625 K HN 0.035 nan 8.250 nan 0.000 0.439 626 V N 0.711 120.578 119.914 -0.079 0.000 2.343 626 V HA -0.248 3.865 4.120 -0.013 0.000 0.247 626 V C 2.206 178.212 176.094 -0.146 0.000 1.051 626 V CA 1.606 63.812 62.300 -0.157 0.000 1.036 626 V CB -0.569 31.046 31.823 -0.346 0.000 0.654 626 V HN 0.226 nan 8.190 nan 0.000 0.451 627 Y N 1.231 121.395 120.300 -0.226 0.000 2.242 627 Y HA -0.203 4.339 4.550 -0.013 0.000 0.291 627 Y C 2.626 178.431 175.900 -0.159 0.000 1.137 627 Y CA 1.953 59.942 58.100 -0.184 0.000 1.181 627 Y CB -0.635 37.749 38.460 -0.127 0.000 0.989 627 Y HN 0.210 nan 8.280 nan 0.000 0.527 628 T N 1.234 115.699 114.554 -0.148 0.000 2.737 628 T HA -0.221 4.121 4.350 -0.013 0.000 0.269 628 T C 1.999 176.560 174.700 -0.232 0.000 1.040 628 T CA 2.021 64.000 62.100 -0.200 0.000 1.142 628 T CB -0.408 68.403 68.868 -0.096 0.000 0.861 628 T HN 0.355 nan 8.240 nan 0.000 0.456 629 I N 1.520 121.970 120.570 -0.199 0.000 2.163 629 I HA -0.208 3.954 4.170 -0.013 0.000 0.240 629 I C 2.626 178.557 176.117 -0.310 0.000 1.081 629 I CA 1.540 62.735 61.300 -0.175 0.000 1.353 629 I CB -0.428 37.525 38.000 -0.077 0.000 1.054 629 I HN 0.385 nan 8.210 nan 0.000 0.407 630 M N -0.904 118.422 119.600 -0.457 0.000 2.200 630 M HA -0.194 4.278 4.480 -0.013 0.000 0.265 630 M C 2.500 177.886 176.300 -1.523 0.000 1.066 630 M CA 1.776 56.612 55.300 -0.773 0.000 1.127 630 M CB -1.078 31.177 32.600 -0.575 0.000 1.379 630 M HN 0.089 nan 8.290 nan 0.000 0.420 631 Y N 2.780 122.217 120.300 -1.438 0.000 2.128 631 Y HA -0.278 4.265 4.550 -0.012 0.000 0.284 631 Y C 2.985 178.388 175.900 -0.828 0.000 1.154 631 Y CA 2.630 59.948 58.100 -1.303 0.000 1.149 631 Y CB -0.313 37.546 38.460 -1.002 0.000 0.976 631 Y HN 0.578 nan 8.280 nan 0.000 0.505 632 S N -1.459 113.986 115.700 -0.425 0.000 2.420 632 S HA -0.273 4.190 4.470 -0.013 0.000 0.237 632 S C 1.890 176.308 174.600 -0.302 0.000 1.023 632 S CA 1.451 59.508 58.200 -0.239 0.000 0.991 632 S CB -1.533 61.579 63.200 -0.148 0.000 0.792 632 S HN 0.545 nan 8.310 nan 0.000 0.488 633 C N 0.107 119.078 119.300 -0.547 0.000 2.472 633 C HA 0.187 4.640 4.460 -0.013 0.000 0.278 633 C C 1.077 175.849 174.990 -0.364 0.000 1.447 633 C CA -0.548 58.204 59.018 -0.444 0.000 1.773 633 C CB -1.554 25.891 27.740 -0.491 0.000 1.793 633 C HN 0.770 nan 8.230 nan 0.000 0.544 634 W N -0.051 120.922 121.300 -0.545 0.000 2.862 634 W HA 0.309 4.962 4.660 -0.013 0.000 0.426 634 W C 0.768 177.130 176.519 -0.262 0.000 0.950 634 W CA -1.056 55.798 57.345 -0.819 0.000 2.150 634 W CB -1.550 27.128 29.460 -1.305 0.000 1.161 634 W HN 0.359 nan 8.180 nan 0.000 0.696 635 H N 1.929 120.995 119.070 -0.007 0.000 2.928 635 H HA -0.046 4.502 4.556 -0.013 0.000 0.338 635 H C 1.376 176.828 175.328 0.206 0.000 1.047 635 H CA 1.283 57.362 56.048 0.052 0.000 1.435 635 H CB 1.116 30.892 29.762 0.024 0.000 1.428 635 H HN 0.187 nan 8.280 nan 0.000 0.590 636 E N 3.935 124.347 120.200 0.353 0.000 2.153 636 E HA -0.119 4.223 4.350 -0.013 0.000 0.194 636 E C -0.268 176.502 176.600 0.283 0.000 0.988 636 E CA 0.716 57.294 56.400 0.297 0.000 0.811 636 E CB 0.236 30.034 29.700 0.163 0.000 0.746 636 E HN 0.438 nan 8.360 nan 0.000 0.466 637 K N 0.210 120.855 120.400 0.409 0.000 2.285 637 K HA 0.228 4.540 4.320 -0.013 0.000 0.286 637 K C 0.524 177.151 176.600 0.044 0.000 1.072 637 K CA 0.021 56.392 56.287 0.141 0.000 0.913 637 K CB 1.499 34.014 32.500 0.024 0.000 1.067 637 K HN 0.068 nan 8.250 nan 0.000 0.479 638 A N 3.462 126.312 122.820 0.050 0.000 1.908 638 A HA -0.206 4.106 4.320 -0.013 0.000 0.218 638 A C 1.400 178.974 177.584 -0.016 0.000 1.181 638 A CA 1.964 54.027 52.037 0.044 0.000 0.627 638 A CB -0.302 18.721 19.000 0.039 0.000 0.818 638 A HN 0.888 nan 8.150 nan 0.000 0.445 639 D N -0.293 120.076 120.400 -0.051 0.000 2.371 639 D HA -0.090 4.543 4.640 -0.013 0.000 0.221 639 D C 0.994 177.219 176.300 -0.125 0.000 0.986 639 D CA 0.660 54.617 54.000 -0.070 0.000 0.899 639 D CB -0.364 40.403 40.800 -0.054 0.000 0.902 639 D HN 0.456 nan 8.370 nan 0.000 0.530 640 E N 0.476 120.543 120.200 -0.223 0.000 2.442 640 E HA 0.059 4.402 4.350 -0.013 0.000 0.195 640 E C 0.532 177.011 176.600 -0.203 0.000 1.030 640 E CA 0.038 56.230 56.400 -0.347 0.000 0.869 640 E CB 0.348 29.447 29.700 -1.002 0.000 0.857 640 E HN 0.433 nan 8.360 nan 0.000 0.505 641 R N 2.161 122.593 120.500 -0.113 0.000 2.441 641 R HA 0.206 4.539 4.340 -0.013 0.000 0.284 641 R C -2.065 174.174 176.300 -0.101 0.000 1.070 641 R CA -1.566 54.496 56.100 -0.063 0.000 1.047 641 R CB 0.013 30.311 30.300 -0.002 0.000 1.016 641 R HN -0.038 nan 8.270 nan 0.000 0.477 642 P HA -0.028 nan 4.420 nan 0.000 0.271 642 P C -0.160 177.013 177.300 -0.211 0.000 1.244 642 P CA -0.220 62.796 63.100 -0.141 0.000 0.793 642 P CB 0.390 32.007 31.700 -0.138 0.000 0.984 643 T N -2.812 111.631 114.554 -0.185 0.000 2.824 643 T HA 0.268 4.611 4.350 -0.013 0.000 0.277 643 T C 1.047 175.563 174.700 -0.308 0.000 0.975 643 T CA -0.271 61.695 62.100 -0.224 0.000 0.966 643 T CB -0.071 68.747 68.868 -0.084 0.000 1.054 643 T HN 0.096 nan 8.240 nan 0.000 0.533 644 F N 0.030 119.918 119.950 -0.102 0.000 2.365 644 F HA 0.173 4.693 4.527 -0.013 0.000 0.300 644 F C 2.534 178.264 175.800 -0.116 0.000 1.090 644 F CA 0.774 58.675 58.000 -0.166 0.000 1.408 644 F CB -0.514 38.368 39.000 -0.198 0.000 1.060 644 F HN 0.615 nan 8.300 nan 0.000 0.534 645 K N 0.877 121.323 120.400 0.077 0.000 2.026 645 K HA -0.158 4.154 4.320 -0.013 0.000 0.208 645 K C 2.031 178.640 176.600 0.016 0.000 1.048 645 K CA 1.526 57.839 56.287 0.043 0.000 0.929 645 K CB -0.282 32.236 32.500 0.030 0.000 0.713 645 K HN 0.192 nan 8.250 nan 0.000 0.439 646 I N 1.056 121.617 120.570 -0.015 0.000 2.113 646 I HA -0.325 3.838 4.170 -0.013 0.000 0.238 646 I C 2.293 178.400 176.117 -0.017 0.000 1.070 646 I CA 1.201 62.487 61.300 -0.024 0.000 1.332 646 I CB -0.333 37.638 38.000 -0.048 0.000 1.044 646 I HN 0.183 nan 8.210 nan 0.000 0.402 647 L N 0.130 121.330 121.223 -0.038 0.000 2.021 647 L HA -0.273 4.059 4.340 -0.013 0.000 0.215 647 L C 2.638 179.535 176.870 0.044 0.000 1.074 647 L CA 1.318 56.155 54.840 -0.005 0.000 0.760 647 L CB -0.618 41.408 42.059 -0.055 0.000 0.889 647 L HN 0.342 nan 8.230 nan 0.000 0.433 648 L N -0.357 120.889 121.223 0.038 0.000 2.046 648 L HA -0.203 4.130 4.340 -0.013 0.000 0.208 648 L C 2.775 179.675 176.870 0.051 0.000 1.077 648 L CA 2.257 57.130 54.840 0.054 0.000 0.747 648 L CB -0.664 41.422 42.059 0.044 0.000 0.896 648 L HN 0.353 nan 8.230 nan 0.000 0.432 649 S N -0.623 115.099 115.700 0.035 0.000 2.383 649 S HA -0.179 4.284 4.470 -0.013 0.000 0.227 649 S C 1.891 176.508 174.600 0.029 0.000 1.026 649 S CA 1.189 59.407 58.200 0.030 0.000 0.981 649 S CB -0.749 62.463 63.200 0.020 0.000 0.818 649 S HN 0.608 nan 8.310 nan 0.000 0.472 650 N N 1.841 120.558 118.700 0.027 0.000 2.084 650 N HA 0.040 4.772 4.740 -0.013 0.000 0.190 650 N C 1.711 177.247 175.510 0.044 0.000 1.030 650 N CA 1.646 54.712 53.050 0.026 0.000 0.849 650 N CB -0.609 37.888 38.487 0.017 0.000 1.012 650 N HN 0.499 nan 8.380 nan 0.000 0.423 651 I N 0.794 121.407 120.570 0.071 0.000 2.252 651 I HA -0.211 3.952 4.170 -0.013 0.000 0.245 651 I C 2.082 178.241 176.117 0.071 0.000 1.102 651 I CA 0.646 62.002 61.300 0.092 0.000 1.385 651 I CB -0.169 37.917 38.000 0.144 0.000 1.064 651 I HN 0.053 nan 8.210 nan 0.000 0.414 652 L N 0.185 121.445 121.223 0.061 0.000 2.012 652 L HA -0.288 4.045 4.340 -0.013 0.000 0.210 652 L C 2.232 179.126 176.870 0.040 0.000 1.073 652 L CA 1.417 56.286 54.840 0.049 0.000 0.748 652 L CB -0.819 41.266 42.059 0.042 0.000 0.891 652 L HN 0.275 nan 8.230 nan 0.000 0.431 653 D N -0.243 120.177 120.400 0.034 0.000 2.103 653 D HA -0.193 4.439 4.640 -0.013 0.000 0.190 653 D C 2.311 178.627 176.300 0.027 0.000 0.997 653 D CA 1.456 55.471 54.000 0.026 0.000 0.833 653 D CB -0.537 40.275 40.800 0.019 0.000 0.961 653 D HN 0.089 nan 8.370 nan 0.000 0.447 654 V N 1.125 121.057 119.914 0.030 0.000 2.282 654 V HA -0.296 3.816 4.120 -0.013 0.000 0.249 654 V C 2.519 178.636 176.094 0.038 0.000 1.057 654 V CA 1.926 64.244 62.300 0.030 0.000 1.032 654 V CB -0.485 31.357 31.823 0.031 0.000 0.645 654 V HN 0.230 nan 8.190 nan 0.000 0.447 655 M N -0.262 119.366 119.600 0.048 0.000 2.213 655 M HA -0.197 4.276 4.480 -0.013 0.000 0.263 655 M C 1.615 177.939 176.300 0.038 0.000 1.062 655 M CA 1.921 57.251 55.300 0.050 0.000 1.105 655 M CB -0.261 32.372 32.600 0.055 0.000 1.385 655 M HN 0.295 nan 8.290 nan 0.000 0.417 656 D N -0.045 120.374 120.400 0.032 0.000 2.234 656 D HA -0.090 4.542 4.640 -0.013 0.000 0.205 656 D C 1.649 177.962 176.300 0.023 0.000 0.962 656 D CA 1.025 55.041 54.000 0.026 0.000 0.855 656 D CB -0.057 40.757 40.800 0.023 0.000 0.951 656 D HN 0.547 nan 8.370 nan 0.000 0.500 657 E N -0.000 120.214 120.200 0.023 0.000 2.170 657 E HA 0.031 4.374 4.350 -0.013 0.000 0.191 657 E C 0.500 177.113 176.600 0.021 0.000 0.981 657 E CA 0.499 56.910 56.400 0.019 0.000 0.830 657 E CB 0.564 30.273 29.700 0.016 0.000 0.775 657 E HN 0.324 nan 8.360 nan 0.000 0.470 658 E N 0.000 120.217 120.200 0.028 0.000 2.725 658 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 658 E CA 0.000 56.419 56.400 0.031 0.000 0.976 658 E CB 0.000 29.722 29.700 0.037 0.000 0.812 658 E HN 0.000 nan 8.360 nan 0.000 0.440