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 2pm6_1_A DATA FIRST_RESID 373 DATA SEQUENCE APTWYGEPSP AAHWAFGGKL VQITPDGKGV SITNPKISGL ESNTTLSEAL DATA SEQUENCE KTKDFKPLIN QRLVKVIDDV NEEDWNLLEK LSMDGTEEFL KEALAFDXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXETNFQPEG DFSLSGNIEQ TISKNLVSGN DATA SEQUENCE IKSAVKNSLE NDLLMEAMVI ALDSNNERLK ESVKNAYFAK YGSKSSLSRI DATA SEQUENCE LYSISKREVD DLVENLDVSQ WKFISKAIQN LYPNDIAQRN EMLIKLGDRL DATA SEQUENCE KENGHRQDSL TLYLAAGSLD KVASIWLSEF PDLEDKLKKD NKTIYEAHSE DATA SEQUENCE CLTEFIERFT VFSNFINGXX XINNEQLIAK FLEFINLTTS TGNFELATEF DATA SEQUENCE LNSLPSDNEE VKTEKARVLI ASG 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 373 A HA 0.000 nan 4.320 nan 0.000 0.244 373 A C 0.000 177.523 177.584 -0.102 0.000 1.274 373 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 373 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 374 P HA 0.772 nan 4.420 nan 0.000 0.284 374 P C -0.618 176.527 177.300 -0.257 0.000 1.258 374 P CA -0.245 62.731 63.100 -0.207 0.000 0.824 374 P CB 1.385 32.925 31.700 -0.268 0.000 1.038 375 T N -3.250 111.150 114.554 -0.256 0.000 2.912 375 T HA 0.286 4.636 4.350 0.001 0.000 0.299 375 T C 0.189 174.726 174.700 -0.272 0.000 1.052 375 T CA -0.827 61.130 62.100 -0.239 0.000 0.996 375 T CB 0.750 69.574 68.868 -0.075 0.000 1.070 375 T HN 0.417 nan 8.240 nan 0.000 0.465 376 W N 0.992 122.151 121.300 -0.235 0.000 2.354 376 W HA 0.095 4.755 4.660 0.001 0.000 0.315 376 W C 0.140 176.244 176.519 -0.693 0.000 1.206 376 W CA 0.443 57.438 57.345 -0.583 0.000 1.290 376 W CB -0.089 28.859 29.460 -0.854 0.000 1.152 376 W HN 0.659 nan 8.180 nan 0.000 0.489 377 Y N -2.255 118.196 120.300 0.250 0.000 2.638 377 Y HA 0.578 5.129 4.550 0.001 0.000 0.339 377 Y C 0.992 176.944 175.900 0.086 0.000 1.084 377 Y CA -1.281 56.906 58.100 0.144 0.000 1.068 377 Y CB 1.101 39.632 38.460 0.118 0.000 1.294 377 Y HN 0.034 nan 8.280 nan 0.000 0.480 378 G N 0.079 109.025 108.800 0.244 0.000 2.184 378 G HA2 -0.309 3.652 3.960 0.001 0.000 0.264 378 G HA3 -0.309 3.652 3.960 0.001 0.000 0.264 378 G C 0.056 175.008 174.900 0.086 0.000 0.975 378 G CA 0.263 45.446 45.100 0.138 0.000 0.642 378 G HN 0.609 nan 8.290 nan 0.000 0.536 379 E N 1.549 121.793 120.200 0.074 0.000 2.459 379 E HA 0.433 4.784 4.350 0.001 0.000 0.264 379 E C -1.614 175.007 176.600 0.035 0.000 1.055 379 E CA -0.728 55.697 56.400 0.040 0.000 0.957 379 E CB 0.274 29.988 29.700 0.023 0.000 0.952 379 E HN 0.329 nan 8.360 nan 0.000 0.448 380 P HA 0.284 nan 4.420 nan 0.000 0.279 380 P C -1.505 175.803 177.300 0.013 0.000 1.239 380 P CA -0.299 62.810 63.100 0.016 0.000 0.789 380 P CB 1.319 33.024 31.700 0.009 0.000 0.933 381 S N 2.097 117.805 115.700 0.013 0.000 2.578 381 S HA 0.342 4.813 4.470 0.001 0.000 0.285 381 S C -2.332 172.274 174.600 0.009 0.000 1.126 381 S CA -0.893 57.313 58.200 0.011 0.000 0.878 381 S CB 0.534 63.745 63.200 0.019 0.000 1.091 381 S HN 0.099 nan 8.310 nan 0.000 0.450 382 P HA 0.049 nan 4.420 nan 0.000 0.217 382 P C 0.921 178.227 177.300 0.009 0.000 1.148 382 P CA 1.832 64.928 63.100 -0.006 0.000 0.834 382 P CB -0.135 31.553 31.700 -0.020 0.000 0.783 383 A N -2.131 120.709 122.820 0.033 0.000 2.745 383 A HA -0.102 4.219 4.320 0.001 0.000 0.296 383 A C 0.813 178.498 177.584 0.167 0.000 1.500 383 A CA 0.315 52.406 52.037 0.090 0.000 0.766 383 A CB -2.183 16.860 19.000 0.072 0.000 1.030 383 A HN 0.481 nan 8.150 nan 0.000 0.489 384 A N -0.308 122.560 122.820 0.080 0.000 2.555 384 A HA 0.488 4.809 4.320 0.001 0.000 0.233 384 A C 0.267 177.948 177.584 0.163 0.000 1.060 384 A CA 1.121 53.182 52.037 0.039 0.000 0.759 384 A CB -0.025 18.901 19.000 -0.123 0.000 0.995 384 A HN 1.178 nan 8.150 nan 0.000 0.506 385 H N -1.394 117.574 119.070 -0.171 0.000 3.012 385 H HA 0.524 5.081 4.556 0.001 0.000 0.367 385 H C -1.485 173.761 175.328 -0.137 0.000 1.211 385 H CA -0.426 55.567 56.048 -0.092 0.000 1.139 385 H CB 0.933 30.693 29.762 -0.004 0.000 1.838 385 H HN 0.798 nan 8.280 nan 0.000 0.550 386 W N 1.006 122.376 121.300 0.117 0.000 2.570 386 W HA 0.754 5.415 4.660 0.001 0.000 0.337 386 W C -0.296 176.291 176.519 0.113 0.000 1.067 386 W CA -0.539 56.854 57.345 0.080 0.000 1.229 386 W CB 1.554 31.032 29.460 0.031 0.000 1.355 386 W HN 0.671 nan 8.180 nan 0.000 0.555 387 A N 2.225 125.282 122.820 0.395 0.000 2.556 387 A HA 0.633 4.953 4.320 0.001 0.000 0.294 387 A C -1.277 176.500 177.584 0.321 0.000 1.091 387 A CA -0.968 51.254 52.037 0.309 0.000 0.704 387 A CB 0.613 19.759 19.000 0.243 0.000 1.300 387 A HN 0.537 nan 8.150 nan 0.000 0.406 388 F N 1.257 121.302 119.950 0.159 0.000 2.641 388 F HA 0.272 4.800 4.527 0.001 0.000 0.350 388 F C 1.617 177.541 175.800 0.207 0.000 1.120 388 F CA 2.308 60.401 58.000 0.155 0.000 1.348 388 F CB 0.354 39.453 39.000 0.166 0.000 1.005 388 F HN 1.789 nan 8.300 nan 0.000 0.621 389 G N 1.931 110.366 108.800 -0.608 0.000 2.184 389 G HA2 -0.035 3.926 3.960 0.001 0.000 0.264 389 G HA3 -0.035 3.926 3.960 0.001 0.000 0.264 389 G C 1.074 175.897 174.900 -0.129 0.000 0.975 389 G CA 0.815 45.713 45.100 -0.337 0.000 0.642 389 G HN 2.370 nan 8.290 nan 0.000 0.536 390 G N -0.896 107.873 108.800 -0.052 0.000 2.256 390 G HA2 -0.185 3.776 3.960 0.001 0.000 0.272 390 G HA3 -0.185 3.776 3.960 0.001 0.000 0.272 390 G C 0.055 175.102 174.900 0.244 0.000 1.076 390 G CA 1.090 46.238 45.100 0.081 0.000 0.882 390 G HN 1.045 nan 8.290 nan 0.000 0.497 391 K N -0.783 119.773 120.400 0.260 0.000 2.138 391 K HA 0.699 5.020 4.320 0.001 0.000 0.263 391 K C -0.273 176.434 176.600 0.177 0.000 0.965 391 K CA -1.063 55.345 56.287 0.203 0.000 0.868 391 K CB 2.019 34.616 32.500 0.161 0.000 1.083 391 K HN 0.150 nan 8.250 nan 0.000 0.443 392 L N 3.331 124.557 121.223 0.004 0.000 2.298 392 L HA 0.355 4.696 4.340 0.001 0.000 0.284 392 L C -1.306 175.491 176.870 -0.123 0.000 1.013 392 L CA -0.585 54.125 54.840 -0.216 0.000 0.824 392 L CB 1.553 43.347 42.059 -0.442 0.000 1.221 392 L HN 0.354 nan 8.230 nan 0.000 0.418 393 V N 6.181 126.040 119.914 -0.091 0.000 2.427 393 V HA 0.639 4.760 4.120 0.001 0.000 0.286 393 V C -0.094 175.960 176.094 -0.068 0.000 1.034 393 V CA -0.383 61.884 62.300 -0.055 0.000 0.893 393 V CB 1.329 33.135 31.823 -0.028 0.000 0.982 393 V HN 0.922 nan 8.190 nan 0.000 0.452 394 Q N 4.424 124.187 119.800 -0.063 0.000 2.626 394 Q HA 0.701 5.042 4.340 0.001 0.000 0.300 394 Q C -1.669 174.306 176.000 -0.041 0.000 0.988 394 Q CA -1.009 54.762 55.803 -0.052 0.000 0.761 394 Q CB 2.570 31.266 28.738 -0.069 0.000 1.494 394 Q HN 0.532 nan 8.270 nan 0.000 0.439 395 I N 2.183 122.735 120.570 -0.030 0.000 2.377 395 I HA 0.270 4.441 4.170 0.001 0.000 0.293 395 I C 0.162 176.267 176.117 -0.021 0.000 0.987 395 I CA -0.820 60.466 61.300 -0.024 0.000 1.185 395 I CB 2.068 40.058 38.000 -0.017 0.000 1.341 395 I HN 0.796 nan 8.210 nan 0.000 0.455 396 T N 3.078 117.621 114.554 -0.019 0.000 2.903 396 T HA 0.072 4.423 4.350 0.001 0.000 0.314 396 T C -1.888 172.805 174.700 -0.012 0.000 1.078 396 T CA -1.101 60.989 62.100 -0.016 0.000 1.114 396 T CB 0.389 69.249 68.868 -0.013 0.000 0.987 396 T HN 0.369 nan 8.240 nan 0.000 0.548 397 P HA -0.108 nan 4.420 nan 0.000 0.218 397 P C 1.020 178.317 177.300 -0.006 0.000 1.148 397 P CA 1.364 64.459 63.100 -0.009 0.000 0.822 397 P CB -0.217 31.478 31.700 -0.009 0.000 0.784 398 D N -2.076 118.320 120.400 -0.006 0.000 2.378 398 D HA -0.013 4.628 4.640 0.001 0.000 0.222 398 D C 1.441 177.739 176.300 -0.004 0.000 0.980 398 D CA 0.862 54.860 54.000 -0.005 0.000 0.907 398 D CB -1.089 39.708 40.800 -0.005 0.000 0.899 398 D HN 0.157 nan 8.370 nan 0.000 0.527 399 G N 0.413 109.211 108.800 -0.004 0.000 2.175 399 G HA2 -0.386 3.575 3.960 0.001 0.000 0.265 399 G HA3 -0.386 3.575 3.960 0.001 0.000 0.265 399 G C 0.793 175.691 174.900 -0.004 0.000 0.979 399 G CA 0.689 45.787 45.100 -0.003 0.000 0.663 399 G HN 0.507 nan 8.290 nan 0.000 0.533 400 K N -0.380 120.016 120.400 -0.006 0.000 2.483 400 K HA 0.415 4.735 4.320 0.001 0.000 0.206 400 K C 0.925 177.519 176.600 -0.009 0.000 1.086 400 K CA 0.273 56.556 56.287 -0.006 0.000 1.052 400 K CB 1.559 34.056 32.500 -0.005 0.000 0.904 400 K HN 0.430 nan 8.250 nan 0.000 0.557 401 G N 0.636 109.429 108.800 -0.011 0.000 2.519 401 G HA2 0.518 4.479 3.960 0.001 0.000 0.307 401 G HA3 0.518 4.479 3.960 0.001 0.000 0.307 401 G C -1.134 173.756 174.900 -0.017 0.000 1.266 401 G CA -0.407 44.685 45.100 -0.013 0.000 0.970 401 G HN -0.083 nan 8.290 nan 0.000 0.481 402 V N 0.502 120.404 119.914 -0.019 0.000 2.483 402 V HA 0.707 4.828 4.120 0.001 0.000 0.295 402 V C 0.089 176.170 176.094 -0.022 0.000 1.035 402 V CA -0.687 61.598 62.300 -0.024 0.000 0.896 402 V CB 1.702 33.510 31.823 -0.026 0.000 0.986 402 V HN 0.762 nan 8.190 nan 0.000 0.447 403 S N 5.203 120.888 115.700 -0.026 0.000 2.774 403 S HA 0.668 5.139 4.470 0.001 0.000 0.297 403 S C -0.957 173.626 174.600 -0.027 0.000 1.143 403 S CA -0.457 57.729 58.200 -0.024 0.000 1.090 403 S CB 0.391 63.575 63.200 -0.026 0.000 1.019 403 S HN 0.438 nan 8.310 nan 0.000 0.482 404 I N 4.625 125.187 120.570 -0.015 0.000 2.385 404 I HA 0.574 4.744 4.170 0.001 0.000 0.294 404 I C 0.755 176.871 176.117 -0.001 0.000 0.988 404 I CA 0.272 61.568 61.300 -0.006 0.000 1.265 404 I CB 1.847 39.855 38.000 0.012 0.000 1.388 404 I HN 0.786 nan 8.210 nan 0.000 0.480 405 T N 1.077 115.630 114.554 -0.002 0.000 2.762 405 T HA 0.526 4.877 4.350 0.001 0.000 0.301 405 T C -0.753 173.968 174.700 0.036 0.000 1.299 405 T CA -1.013 61.092 62.100 0.009 0.000 1.005 405 T CB 1.225 70.087 68.868 -0.011 0.000 1.377 405 T HN 0.303 nan 8.240 nan 0.000 0.504 406 N N 1.875 120.606 118.700 0.050 0.000 2.851 406 N HA 0.505 5.246 4.740 0.001 0.000 0.248 406 N C -2.787 172.771 175.510 0.080 0.000 1.221 406 N CA -1.059 52.041 53.050 0.084 0.000 0.847 406 N CB 0.696 39.230 38.487 0.078 0.000 1.150 406 N HN 0.494 nan 8.380 nan 0.000 0.507 407 P HA -0.052 nan 4.420 nan 0.000 0.266 407 P C -0.226 177.134 177.300 0.099 0.000 1.186 407 P CA -0.006 63.151 63.100 0.094 0.000 0.767 407 P CB 0.577 32.355 31.700 0.128 0.000 0.820 408 K N 3.763 124.204 120.400 0.068 0.000 2.250 408 K HA 0.188 4.509 4.320 0.001 0.000 0.285 408 K C -0.662 175.971 176.600 0.055 0.000 1.097 408 K CA 0.114 56.432 56.287 0.051 0.000 0.913 408 K CB -0.477 32.043 32.500 0.034 0.000 1.179 408 K HN 0.229 nan 8.250 nan 0.000 0.462 409 I N 4.894 125.493 120.570 0.050 0.000 2.287 409 I HA 0.063 4.234 4.170 0.001 0.000 0.290 409 I C -0.027 176.102 176.117 0.021 0.000 1.069 409 I CA -0.386 60.935 61.300 0.036 0.000 1.237 409 I CB -0.019 37.986 38.000 0.008 0.000 1.418 409 I HN 0.719 nan 8.210 nan 0.000 0.481 410 S N 4.180 119.893 115.700 0.022 0.000 2.673 410 S HA 0.291 4.761 4.470 0.001 0.000 0.308 410 S C 1.237 175.849 174.600 0.020 0.000 1.246 410 S CA 0.280 58.490 58.200 0.018 0.000 1.077 410 S CB 0.549 63.759 63.200 0.016 0.000 0.814 410 S HN 1.136 nan 8.310 nan 0.000 0.503 411 G N 2.365 111.178 108.800 0.022 0.000 2.307 411 G HA2 -0.202 3.759 3.960 0.001 0.000 0.210 411 G HA3 -0.202 3.759 3.960 0.001 0.000 0.210 411 G C -0.220 174.705 174.900 0.042 0.000 1.005 411 G CA -0.111 45.010 45.100 0.035 0.000 0.634 411 G HN 0.945 nan 8.290 nan 0.000 0.496 412 L N 1.586 122.829 121.223 0.032 0.000 2.287 412 L HA 0.824 5.164 4.340 0.001 0.000 0.287 412 L C -0.827 176.045 176.870 0.003 0.000 1.022 412 L CA -0.602 54.252 54.840 0.024 0.000 0.814 412 L CB 1.264 43.329 42.059 0.011 0.000 1.217 412 L HN 0.269 nan 8.230 nan 0.000 0.420 413 E N 3.086 123.283 120.200 -0.005 0.000 2.304 413 E HA 0.195 4.546 4.350 0.001 0.000 0.277 413 E C -1.209 175.378 176.600 -0.022 0.000 0.898 413 E CA -0.639 55.755 56.400 -0.009 0.000 0.764 413 E CB 2.133 31.833 29.700 0.000 0.000 1.216 413 E HN 0.553 nan 8.360 nan 0.000 0.419 414 S N 2.172 117.855 115.700 -0.029 0.000 2.558 414 S HA -0.051 4.420 4.470 0.001 0.000 0.287 414 S C 0.258 174.855 174.600 -0.005 0.000 1.321 414 S CA -0.208 57.969 58.200 -0.039 0.000 1.048 414 S CB 0.255 63.438 63.200 -0.028 0.000 0.844 414 S HN 0.507 nan 8.310 nan 0.000 0.512 415 N N 3.196 121.902 118.700 0.010 0.000 2.482 415 N HA 0.146 4.886 4.740 0.001 0.000 0.242 415 N C 0.857 176.412 175.510 0.074 0.000 1.100 415 N CA -0.036 53.053 53.050 0.064 0.000 0.946 415 N CB 0.572 39.143 38.487 0.139 0.000 1.227 415 N HN 0.662 nan 8.380 nan 0.000 0.508 416 T N 1.284 115.867 114.554 0.050 0.000 2.698 416 T HA -0.103 4.248 4.350 0.001 0.000 0.260 416 T C 1.730 176.458 174.700 0.047 0.000 1.044 416 T CA 1.403 63.529 62.100 0.043 0.000 1.149 416 T CB -0.357 68.527 68.868 0.026 0.000 0.864 416 T HN 0.441 nan 8.240 nan 0.000 0.419 417 T N 2.753 117.332 114.554 0.042 0.000 2.653 417 T HA -0.181 4.169 4.350 0.001 0.000 0.267 417 T C 1.874 176.609 174.700 0.057 0.000 1.037 417 T CA 1.553 63.676 62.100 0.037 0.000 1.159 417 T CB -0.629 68.261 68.868 0.038 0.000 0.859 417 T HN 0.118 nan 8.240 nan 0.000 0.449 418 L N 0.995 122.287 121.223 0.116 0.000 2.027 418 L HA -0.013 4.328 4.340 0.001 0.000 0.206 418 L C 2.492 179.446 176.870 0.141 0.000 1.074 418 L CA 1.797 56.745 54.840 0.181 0.000 0.745 418 L CB -0.925 41.310 42.059 0.293 0.000 0.898 418 L HN 0.125 nan 8.230 nan 0.000 0.433 419 S N -0.671 115.105 115.700 0.128 0.000 2.368 419 S HA -0.222 4.249 4.470 0.001 0.000 0.225 419 S C 1.896 176.512 174.600 0.025 0.000 1.030 419 S CA 1.499 59.757 58.200 0.095 0.000 0.999 419 S CB -0.303 62.952 63.200 0.091 0.000 0.844 419 S HN 0.605 nan 8.310 nan 0.000 0.459 420 E N 0.877 121.079 120.200 0.003 0.000 2.158 420 E HA 0.029 4.379 4.350 0.001 0.000 0.191 420 E C 1.955 178.489 176.600 -0.109 0.000 0.982 420 E CA 0.729 57.106 56.400 -0.037 0.000 0.823 420 E CB -0.143 29.543 29.700 -0.024 0.000 0.766 420 E HN 0.478 nan 8.360 nan 0.000 0.468 421 A N 0.592 123.317 122.820 -0.157 0.000 1.975 421 A HA -0.033 4.288 4.320 0.001 0.000 0.215 421 A C 1.983 179.240 177.584 -0.546 0.000 1.170 421 A CA 0.448 52.248 52.037 -0.394 0.000 0.656 421 A CB -0.322 18.423 19.000 -0.426 0.000 0.821 421 A HN 0.348 nan 8.150 nan 0.000 0.449 422 L N 0.374 121.444 121.223 -0.255 0.000 2.362 422 L HA -0.101 4.240 4.340 0.001 0.000 0.219 422 L C 2.197 178.998 176.870 -0.114 0.000 1.134 422 L CA 2.329 57.091 54.840 -0.130 0.000 0.807 422 L CB -0.307 41.748 42.059 -0.006 0.000 0.927 422 L HN 0.591 nan 8.230 nan 0.000 0.447 423 K N -2.243 118.086 120.400 -0.118 0.000 2.190 423 K HA 0.051 4.371 4.320 0.001 0.000 0.202 423 K C 1.515 178.055 176.600 -0.100 0.000 1.045 423 K CA 1.095 57.334 56.287 -0.079 0.000 0.976 423 K CB -0.767 31.705 32.500 -0.046 0.000 0.849 423 K HN 0.278 nan 8.250 nan 0.000 0.468 424 T N -0.464 114.009 114.554 -0.136 0.000 3.169 424 T HA 0.199 4.550 4.350 0.001 0.000 0.250 424 T C 0.249 174.843 174.700 -0.177 0.000 1.111 424 T CA -0.401 61.624 62.100 -0.126 0.000 1.010 424 T CB -0.351 68.452 68.868 -0.108 0.000 0.984 424 T HN 0.232 nan 8.240 nan 0.000 0.537 425 K N 1.724 121.963 120.400 -0.269 0.000 3.034 425 K HA -0.190 4.131 4.320 0.001 0.000 0.255 425 K C -0.307 176.131 176.600 -0.269 0.000 0.903 425 K CA 1.048 57.145 56.287 -0.317 0.000 0.667 425 K CB -1.162 31.303 32.500 -0.059 0.000 1.335 425 K HN 0.631 nan 8.250 nan 0.000 0.479 426 D N 0.077 120.253 120.400 -0.374 0.000 2.464 426 D HA 0.130 4.771 4.640 0.001 0.000 0.243 426 D C -0.068 176.137 176.300 -0.158 0.000 1.104 426 D CA -0.574 53.358 54.000 -0.114 0.000 0.883 426 D CB 0.223 40.991 40.800 -0.053 0.000 1.050 426 D HN -0.022 nan 8.370 nan 0.000 0.524 427 F N 2.196 122.213 119.950 0.112 0.000 2.731 427 F HA 0.151 4.679 4.527 0.002 0.000 0.304 427 F C 2.211 178.090 175.800 0.131 0.000 1.133 427 F CA -0.411 57.673 58.000 0.139 0.000 1.380 427 F CB 0.150 39.273 39.000 0.205 0.000 1.079 427 F HN 0.125 nan 8.300 nan 0.000 0.550 428 K N 0.850 121.390 120.400 0.234 0.000 2.020 428 K HA -0.158 4.163 4.320 0.001 0.000 0.212 428 K C -0.454 176.218 176.600 0.119 0.000 1.050 428 K CA 1.697 58.082 56.287 0.162 0.000 0.929 428 K CB -1.773 30.792 32.500 0.108 0.000 0.714 428 K HN 0.252 nan 8.250 nan 0.000 0.443 429 P HA -0.115 nan 4.420 nan 0.000 0.214 429 P C 1.792 179.121 177.300 0.048 0.000 1.162 429 P CA 0.843 63.970 63.100 0.046 0.000 0.879 429 P CB -0.022 31.691 31.700 0.022 0.000 0.786 430 L N -0.717 120.561 121.223 0.092 0.000 2.013 430 L HA -0.185 4.156 4.340 0.001 0.000 0.212 430 L C 2.044 178.944 176.870 0.050 0.000 1.073 430 L CA 1.824 56.722 54.840 0.098 0.000 0.753 430 L CB -0.663 41.541 42.059 0.241 0.000 0.890 430 L HN -0.101 nan 8.230 nan 0.000 0.432 431 I N 0.201 120.884 120.570 0.188 0.000 2.226 431 I HA -0.308 3.863 4.170 0.001 0.000 0.245 431 I C 2.222 178.352 176.117 0.022 0.000 1.100 431 I CA 1.624 63.048 61.300 0.207 0.000 1.374 431 I CB -1.743 36.439 38.000 0.304 0.000 1.057 431 I HN 0.430 nan 8.210 nan 0.000 0.413 432 N N 0.670 119.387 118.700 0.028 0.000 2.289 432 N HA -0.191 4.550 4.740 0.001 0.000 0.184 432 N C 1.848 177.312 175.510 -0.078 0.000 1.016 432 N CA 1.081 54.124 53.050 -0.011 0.000 0.872 432 N CB 0.106 38.600 38.487 0.011 0.000 0.973 432 N HN 0.395 nan 8.380 nan 0.000 0.433 433 Q N -0.590 119.141 119.800 -0.115 0.000 1.994 433 Q HA 0.033 4.373 4.340 0.001 0.000 0.198 433 Q C 1.903 177.735 176.000 -0.279 0.000 0.976 433 Q CA 0.714 56.423 55.803 -0.157 0.000 0.828 433 Q CB 0.025 28.685 28.738 -0.130 0.000 0.894 433 Q HN 0.229 nan 8.270 nan 0.000 0.432 434 R N 0.594 120.793 120.500 -0.502 0.000 2.091 434 R HA -0.132 4.209 4.340 0.001 0.000 0.238 434 R C 2.252 178.173 176.300 -0.631 0.000 1.136 434 R CA 0.858 56.450 56.100 -0.847 0.000 0.959 434 R CB -0.797 28.271 30.300 -2.053 0.000 0.856 434 R HN 0.216 nan 8.270 nan 0.000 0.437 435 L N 0.485 121.464 121.223 -0.408 0.000 2.017 435 L HA -0.127 4.214 4.340 0.001 0.000 0.208 435 L C 2.151 178.947 176.870 -0.124 0.000 1.073 435 L CA 1.469 56.212 54.840 -0.161 0.000 0.745 435 L CB -0.407 41.634 42.059 -0.030 0.000 0.894 435 L HN -0.123 nan 8.230 nan 0.000 0.432 436 V N -0.977 118.865 119.914 -0.121 0.000 3.078 436 V HA -0.171 3.950 4.120 0.001 0.000 0.265 436 V C 1.555 177.591 176.094 -0.096 0.000 1.122 436 V CA 1.349 63.598 62.300 -0.086 0.000 1.141 436 V CB -0.723 31.059 31.823 -0.069 0.000 0.735 436 V HN 0.419 nan 8.190 nan 0.000 0.498 437 K N -0.564 119.751 120.400 -0.142 0.000 2.706 437 K HA 0.279 4.600 4.320 0.001 0.000 0.203 437 K C -0.012 176.500 176.600 -0.147 0.000 1.102 437 K CA -0.145 56.065 56.287 -0.129 0.000 1.058 437 K CB 1.590 34.013 32.500 -0.129 0.000 0.779 437 K HN 0.223 nan 8.250 nan 0.000 0.483 438 V N 1.961 121.785 119.914 -0.150 0.000 3.332 438 V HA 0.020 4.141 4.120 0.001 0.000 0.305 438 V C 1.132 177.184 176.094 -0.070 0.000 1.114 438 V CA 0.168 62.394 62.300 -0.123 0.000 1.194 438 V CB 0.422 32.209 31.823 -0.060 0.000 1.027 438 V HN 0.313 nan 8.190 nan 0.000 0.492 439 I N 1.213 121.755 120.570 -0.046 0.000 6.079 439 I HA 0.356 4.527 4.170 0.001 0.000 0.229 439 I C 0.640 176.743 176.117 -0.023 0.000 0.875 439 I CA -0.189 61.087 61.300 -0.040 0.000 1.748 439 I CB -0.527 37.444 38.000 -0.048 0.000 1.402 439 I HN 0.693 nan 8.210 nan 0.000 0.461 440 D N 1.321 121.709 120.400 -0.019 0.000 2.358 440 D HA -0.045 4.596 4.640 0.001 0.000 0.244 440 D C 0.355 176.656 176.300 0.003 0.000 1.163 440 D CA -0.100 53.893 54.000 -0.012 0.000 0.945 440 D CB 1.097 41.886 40.800 -0.018 0.000 1.152 440 D HN 0.391 nan 8.370 nan 0.000 0.451 441 D N 0.451 120.853 120.400 0.003 0.000 2.133 441 D HA -0.156 4.485 4.640 0.001 0.000 0.192 441 D C 2.099 178.410 176.300 0.020 0.000 1.001 441 D CA 1.270 55.277 54.000 0.011 0.000 0.844 441 D CB -0.016 40.788 40.800 0.007 0.000 0.944 441 D HN 0.239 nan 8.370 nan 0.000 0.447 442 V N 1.497 121.420 119.914 0.014 0.000 2.287 442 V HA -0.293 3.828 4.120 0.001 0.000 0.248 442 V C 2.250 178.358 176.094 0.023 0.000 1.053 442 V CA 1.948 64.259 62.300 0.018 0.000 1.027 442 V CB -0.705 31.128 31.823 0.016 0.000 0.646 442 V HN 0.147 nan 8.190 nan 0.000 0.447 443 N N 0.080 118.795 118.700 0.024 0.000 2.137 443 N HA -0.256 4.484 4.740 0.001 0.000 0.190 443 N C 1.891 177.485 175.510 0.140 0.000 1.017 443 N CA 1.975 55.059 53.050 0.057 0.000 0.859 443 N CB -0.213 38.318 38.487 0.073 0.000 1.002 443 N HN 0.617 nan 8.380 nan 0.000 0.428 444 E N 0.041 120.305 120.200 0.106 0.000 2.118 444 E HA -0.209 4.141 4.350 0.001 0.000 0.195 444 E C 1.550 178.214 176.600 0.107 0.000 0.992 444 E CA 1.118 57.590 56.400 0.120 0.000 0.804 444 E CB -0.001 29.738 29.700 0.064 0.000 0.741 444 E HN 0.519 nan 8.360 nan 0.000 0.458 445 E N 0.370 120.606 120.200 0.061 0.000 2.051 445 E HA -0.202 4.149 4.350 0.001 0.000 0.192 445 E C 1.859 178.467 176.600 0.014 0.000 0.991 445 E CA 1.308 57.734 56.400 0.043 0.000 0.799 445 E CB -0.090 29.631 29.700 0.034 0.000 0.748 445 E HN 0.312 nan 8.360 nan 0.000 0.449 446 D N 0.187 120.567 120.400 -0.033 0.000 2.104 446 D HA -0.177 4.463 4.640 0.001 0.000 0.194 446 D C 1.617 177.751 176.300 -0.277 0.000 0.994 446 D CA 1.005 54.905 54.000 -0.166 0.000 0.830 446 D CB -0.495 40.121 40.800 -0.307 0.000 0.959 446 D HN 0.302 nan 8.370 nan 0.000 0.452 447 W N 1.253 122.506 121.300 -0.077 0.000 2.402 447 W HA -0.006 4.655 4.660 0.001 0.000 0.286 447 W C 2.329 178.809 176.519 -0.065 0.000 1.221 447 W CA 0.228 57.526 57.345 -0.077 0.000 1.257 447 W CB -0.241 29.177 29.460 -0.071 0.000 1.120 447 W HN -0.045 nan 8.180 nan 0.000 0.551 448 N N 0.378 119.152 118.700 0.124 0.000 2.171 448 N HA -0.132 4.608 4.740 0.001 0.000 0.184 448 N C 1.733 177.239 175.510 -0.008 0.000 1.021 448 N CA 1.332 54.424 53.050 0.070 0.000 0.854 448 N CB -0.787 37.742 38.487 0.069 0.000 0.994 448 N HN 0.130 nan 8.380 nan 0.000 0.426 449 L N 1.392 122.588 121.223 -0.046 0.000 2.129 449 L HA -0.080 4.261 4.340 0.001 0.000 0.212 449 L C 1.799 178.485 176.870 -0.306 0.000 1.087 449 L CA 1.485 56.246 54.840 -0.131 0.000 0.757 449 L CB -0.524 41.476 42.059 -0.098 0.000 0.896 449 L HN 0.119 nan 8.230 nan 0.000 0.434 450 L N -0.910 120.164 121.223 -0.248 0.000 2.307 450 L HA -0.022 4.319 4.340 0.001 0.000 0.211 450 L C 2.472 179.212 176.870 -0.216 0.000 1.099 450 L CA 0.948 55.594 54.840 -0.323 0.000 0.816 450 L CB -0.477 41.401 42.059 -0.302 0.000 0.952 450 L HN 0.435 nan 8.230 nan 0.000 0.455 451 E N 1.149 121.311 120.200 -0.063 0.000 2.072 451 E HA -0.207 4.144 4.350 0.001 0.000 0.191 451 E C 1.947 178.520 176.600 -0.045 0.000 0.985 451 E CA 1.154 57.556 56.400 0.004 0.000 0.801 451 E CB 0.220 29.956 29.700 0.060 0.000 0.750 451 E HN 0.396 nan 8.360 nan 0.000 0.452 452 K N 0.058 120.409 120.400 -0.081 0.000 2.186 452 K HA -0.045 4.275 4.320 0.001 0.000 0.202 452 K C 2.165 178.670 176.600 -0.159 0.000 1.052 452 K CA 0.427 56.686 56.287 -0.047 0.000 0.965 452 K CB -0.037 32.495 32.500 0.054 0.000 0.746 452 K HN 0.122 nan 8.250 nan 0.000 0.457 453 L N 1.437 122.393 121.223 -0.446 0.000 2.191 453 L HA -0.139 4.202 4.340 0.001 0.000 0.212 453 L C 2.373 178.928 176.870 -0.525 0.000 1.103 453 L CA 1.418 55.846 54.840 -0.688 0.000 0.769 453 L CB -0.515 40.913 42.059 -1.051 0.000 0.908 453 L HN 0.073 nan 8.230 nan 0.000 0.438 454 S N -1.020 114.461 115.700 -0.366 0.000 2.348 454 S HA -0.221 4.250 4.470 0.001 0.000 0.221 454 S C 1.943 176.615 174.600 0.119 0.000 1.033 454 S CA 1.770 59.951 58.200 -0.031 0.000 1.010 454 S CB -0.123 63.110 63.200 0.056 0.000 0.891 454 S HN 0.484 nan 8.310 nan 0.000 0.442 455 M N 1.025 120.664 119.600 0.063 0.000 2.073 455 M HA -0.029 4.451 4.480 0.001 0.000 0.259 455 M C 1.951 178.311 176.300 0.102 0.000 1.079 455 M CA 1.589 56.942 55.300 0.089 0.000 1.131 455 M CB -0.723 31.919 32.600 0.071 0.000 1.316 455 M HN 0.255 nan 8.290 nan 0.000 0.415 456 D N 0.379 120.838 120.400 0.097 0.000 2.221 456 D HA 0.032 4.673 4.640 0.001 0.000 0.204 456 D C 1.043 177.429 176.300 0.144 0.000 0.982 456 D CA 1.296 55.371 54.000 0.125 0.000 0.857 456 D CB -0.329 40.573 40.800 0.170 0.000 0.934 456 D HN 0.516 nan 8.370 nan 0.000 0.475 457 G N -0.348 108.546 108.800 0.157 0.000 2.690 457 G HA2 -0.267 3.694 3.960 0.001 0.000 0.686 457 G HA3 -0.267 3.694 3.960 0.001 0.000 0.686 457 G C 0.643 175.671 174.900 0.214 0.000 1.277 457 G CA 0.078 45.304 45.100 0.211 0.000 0.799 457 G HN 0.089 nan 8.290 nan 0.000 0.613 458 T N -0.762 113.944 114.554 0.252 0.000 2.595 458 T HA -0.159 4.192 4.350 0.001 0.000 0.264 458 T C 2.001 176.826 174.700 0.209 0.000 1.058 458 T CA 2.476 64.708 62.100 0.219 0.000 1.166 458 T CB -0.395 68.583 68.868 0.184 0.000 0.863 458 T HN 0.737 nan 8.240 nan 0.000 0.415 459 E N -0.031 120.255 120.200 0.144 0.000 2.033 459 E HA -0.216 4.135 4.350 0.001 0.000 0.199 459 E C 2.230 178.898 176.600 0.114 0.000 1.011 459 E CA 1.595 58.061 56.400 0.109 0.000 0.815 459 E CB -0.223 29.522 29.700 0.074 0.000 0.755 459 E HN 0.476 nan 8.360 nan 0.000 0.451 460 E N -0.134 120.138 120.200 0.120 0.000 2.209 460 E HA -0.187 4.164 4.350 0.001 0.000 0.196 460 E C 1.784 178.459 176.600 0.126 0.000 0.993 460 E CA 0.724 57.186 56.400 0.104 0.000 0.819 460 E CB -0.385 29.377 29.700 0.104 0.000 0.745 460 E HN 0.343 nan 8.360 nan 0.000 0.477 461 F N 1.144 121.113 119.950 0.032 0.000 2.060 461 F HA -0.102 4.426 4.527 0.001 0.000 0.295 461 F C 2.147 177.963 175.800 0.027 0.000 1.120 461 F CA 1.062 59.076 58.000 0.023 0.000 1.205 461 F CB -0.413 38.594 39.000 0.012 0.000 0.986 461 F HN -0.100 nan 8.300 nan 0.000 0.470 462 L N 0.135 121.378 121.223 0.034 0.000 2.447 462 L HA -0.224 4.117 4.340 0.001 0.000 0.225 462 L C 2.288 179.088 176.870 -0.117 0.000 1.148 462 L CA 1.058 55.856 54.840 -0.069 0.000 0.808 462 L CB -0.660 41.442 42.059 0.071 0.000 0.928 462 L HN 0.221 nan 8.230 nan 0.000 0.448 463 K N 0.261 120.607 120.400 -0.091 0.000 1.992 463 K HA -0.181 4.140 4.320 0.001 0.000 0.210 463 K C 1.922 178.443 176.600 -0.131 0.000 1.036 463 K CA 1.099 57.339 56.287 -0.078 0.000 0.946 463 K CB -0.132 32.351 32.500 -0.029 0.000 0.742 463 K HN 0.154 nan 8.250 nan 0.000 0.442 464 E N 0.296 120.412 120.200 -0.141 0.000 2.393 464 E HA -0.185 4.166 4.350 0.001 0.000 0.201 464 E C 1.198 177.664 176.600 -0.222 0.000 1.025 464 E CA 0.811 57.123 56.400 -0.147 0.000 0.856 464 E CB 0.100 29.735 29.700 -0.109 0.000 0.771 464 E HN 0.344 nan 8.360 nan 0.000 0.526 465 A N -0.127 122.498 122.820 -0.326 0.000 2.169 465 A HA 0.170 4.491 4.320 0.001 0.000 0.210 465 A C 1.613 179.097 177.584 -0.166 0.000 1.168 465 A CA -0.023 51.829 52.037 -0.309 0.000 0.813 465 A CB 0.360 19.016 19.000 -0.573 0.000 0.861 465 A HN 0.264 nan 8.150 nan 0.000 0.481 466 L N -1.110 119.994 121.223 -0.199 0.000 2.906 466 L HA 0.365 4.706 4.340 0.001 0.000 0.255 466 L C 1.258 177.873 176.870 -0.426 0.000 1.166 466 L CA 0.098 54.784 54.840 -0.257 0.000 0.977 466 L CB 0.214 42.192 42.059 -0.135 0.000 1.313 466 L HN 0.353 nan 8.230 nan 0.000 0.549 467 A N 0.152 122.761 122.820 -0.352 0.000 2.896 467 A HA 0.677 4.998 4.320 0.001 0.000 0.232 467 A C -0.424 176.795 177.584 -0.608 0.000 1.809 467 A CA 0.118 51.950 52.037 -0.341 0.000 0.855 467 A CB 0.202 19.145 19.000 -0.095 0.000 1.773 467 A HN 0.041 nan 8.150 nan 0.000 0.644 468 F N -1.583 118.319 119.950 -0.079 0.000 2.679 468 F HA 0.342 4.869 4.527 0.001 0.000 0.341 468 F C 0.455 176.221 175.800 -0.057 0.000 1.095 468 F CA -0.681 57.272 58.000 -0.079 0.000 1.004 468 F CB 0.482 39.444 39.000 -0.064 0.000 1.388 468 F HN 0.464 nan 8.300 nan 0.000 0.505 496 T N 1.876 116.433 114.554 0.006 0.000 2.950 496 T HA 0.607 4.958 4.350 0.001 0.000 0.288 496 T C 0.055 174.776 174.700 0.035 0.000 1.035 496 T CA -0.362 61.749 62.100 0.018 0.000 1.028 496 T CB 1.415 70.290 68.868 0.011 0.000 1.109 496 T HN 0.635 nan 8.240 nan 0.000 0.514 497 N N 0.095 118.832 118.700 0.063 0.000 2.474 497 N HA -0.132 4.609 4.740 0.001 0.000 0.274 497 N C -1.168 174.439 175.510 0.161 0.000 1.577 497 N CA 0.376 53.468 53.050 0.071 0.000 3.018 497 N CB -0.777 37.736 38.487 0.044 0.000 1.588 497 N HN 0.819 nan 8.380 nan 0.000 1.063 498 F N 2.250 122.180 119.950 -0.033 0.000 2.117 498 F HA -0.108 4.420 4.527 0.001 0.000 0.474 498 F C -1.241 174.534 175.800 -0.042 0.000 1.237 498 F CA 0.861 58.837 58.000 -0.041 0.000 1.530 498 F CB -0.866 38.106 39.000 -0.047 0.000 2.435 498 F HN 0.385 nan 8.300 nan 0.000 0.727 499 Q N 7.604 126.963 119.800 -0.734 0.000 2.327 499 Q HA 0.527 4.868 4.340 0.001 0.000 0.270 499 Q C -2.290 173.183 176.000 -0.880 0.000 1.022 499 Q CA -1.855 53.530 55.803 -0.697 0.000 0.773 499 Q CB 1.961 30.513 28.738 -0.311 0.000 1.251 499 Q HN 0.362 nan 8.270 nan 0.000 0.457 500 P HA 0.076 nan 4.420 nan 0.000 0.270 500 P C -0.733 176.404 177.300 -0.272 0.000 1.223 500 P CA -0.025 62.748 63.100 -0.545 0.000 0.785 500 P CB 0.724 32.211 31.700 -0.355 0.000 0.923 501 E N 0.208 120.315 120.200 -0.154 0.000 2.363 501 E HA 0.475 4.826 4.350 0.001 0.000 0.281 501 E C -0.126 176.467 176.600 -0.011 0.000 0.953 501 E CA -0.158 56.199 56.400 -0.073 0.000 0.778 501 E CB 2.160 31.822 29.700 -0.065 0.000 1.220 501 E HN 0.710 nan 8.360 nan 0.000 0.431 502 G N 2.961 111.773 108.800 0.021 0.000 2.894 502 G HA2 -0.217 3.743 3.960 0.001 0.000 0.247 502 G HA3 -0.217 3.743 3.960 0.001 0.000 0.247 502 G C -0.383 174.601 174.900 0.141 0.000 1.442 502 G CA -0.219 44.918 45.100 0.062 0.000 0.897 502 G HN 0.561 nan 8.290 nan 0.000 0.550 503 D N -0.262 120.221 120.400 0.138 0.000 2.357 503 D HA 0.573 5.214 4.640 0.001 0.000 0.242 503 D C 0.540 177.023 176.300 0.305 0.000 1.153 503 D CA 1.684 55.793 54.000 0.181 0.000 0.918 503 D CB 0.906 41.757 40.800 0.084 0.000 1.181 503 D HN 0.723 nan 8.370 nan 0.000 0.435 504 F N -2.147 117.813 119.950 0.016 0.000 2.817 504 F HA 0.526 5.053 4.527 0.001 0.000 0.317 504 F C -1.502 174.308 175.800 0.016 0.000 1.168 504 F CA -0.913 57.099 58.000 0.020 0.000 0.911 504 F CB 1.328 40.347 39.000 0.032 0.000 1.337 504 F HN 0.320 nan 8.300 nan 0.000 0.464 505 S N 0.558 116.241 115.700 -0.029 0.000 2.565 505 S HA 0.518 4.989 4.470 0.001 0.000 0.274 505 S C -1.631 172.945 174.600 -0.040 0.000 1.144 505 S CA -1.103 56.976 58.200 -0.201 0.000 0.849 505 S CB 1.345 64.473 63.200 -0.120 0.000 1.103 505 S HN 0.999 nan 8.310 nan 0.000 0.455 506 L N 3.277 124.453 121.223 -0.078 0.000 2.515 506 L HA 0.288 4.629 4.340 0.001 0.000 0.281 506 L C 0.544 177.416 176.870 0.003 0.000 1.131 506 L CA -0.117 54.721 54.840 -0.003 0.000 0.905 506 L CB 0.087 42.135 42.059 -0.018 0.000 1.246 506 L HN 0.847 nan 8.230 nan 0.000 0.463 507 S N 2.174 117.890 115.700 0.028 0.000 2.457 507 S HA 0.810 5.281 4.470 0.001 0.000 0.289 507 S C 0.306 174.918 174.600 0.019 0.000 1.163 507 S CA -0.131 58.081 58.200 0.021 0.000 1.078 507 S CB 1.739 64.958 63.200 0.032 0.000 0.987 507 S HN 0.990 nan 8.310 nan 0.000 0.482 508 G N 3.148 111.954 108.800 0.011 0.000 2.662 508 G HA2 -0.186 3.775 3.960 0.001 0.000 0.686 508 G HA3 -0.186 3.775 3.960 0.001 0.000 0.686 508 G C 0.034 174.939 174.900 0.008 0.000 1.271 508 G CA -0.341 44.765 45.100 0.010 0.000 0.816 508 G HN 0.697 nan 8.290 nan 0.000 0.608 509 N N -0.209 118.494 118.700 0.006 0.000 2.207 509 N HA 0.006 4.747 4.740 0.001 0.000 0.182 509 N C 2.405 177.919 175.510 0.007 0.000 1.020 509 N CA 0.993 54.046 53.050 0.005 0.000 0.858 509 N CB 0.219 38.708 38.487 0.004 0.000 0.991 509 N HN 0.563 nan 8.380 nan 0.000 0.427 510 I N 2.070 122.645 120.570 0.009 0.000 2.068 510 I HA -0.325 3.845 4.170 0.001 0.000 0.238 510 I C 2.353 178.478 176.117 0.013 0.000 1.046 510 I CA 1.578 62.884 61.300 0.010 0.000 1.306 510 I CB -0.394 37.612 38.000 0.010 0.000 1.023 510 I HN 0.204 nan 8.210 nan 0.000 0.399 511 E N 0.377 120.587 120.200 0.017 0.000 2.048 511 E HA -0.326 4.024 4.350 0.001 0.000 0.202 511 E C 2.223 178.836 176.600 0.022 0.000 1.021 511 E CA 1.708 58.123 56.400 0.025 0.000 0.825 511 E CB -0.279 29.442 29.700 0.035 0.000 0.756 511 E HN 0.561 nan 8.360 nan 0.000 0.454 512 Q N -0.063 119.746 119.800 0.015 0.000 2.112 512 Q HA -0.170 4.171 4.340 0.001 0.000 0.206 512 Q C 2.340 178.345 176.000 0.009 0.000 0.987 512 Q CA 1.983 57.792 55.803 0.009 0.000 0.858 512 Q CB -0.241 28.497 28.738 0.001 0.000 0.905 512 Q HN 0.272 nan 8.270 nan 0.000 0.420 513 T N 1.187 115.746 114.554 0.008 0.000 2.708 513 T HA -0.118 4.233 4.350 0.001 0.000 0.266 513 T C 1.887 176.593 174.700 0.010 0.000 1.037 513 T CA 1.074 63.179 62.100 0.007 0.000 1.146 513 T CB -0.195 68.677 68.868 0.006 0.000 0.865 513 T HN 0.209 nan 8.240 nan 0.000 0.435 514 I N 1.004 121.581 120.570 0.012 0.000 2.226 514 I HA -0.169 4.002 4.170 0.001 0.000 0.245 514 I C 2.732 178.860 176.117 0.017 0.000 1.100 514 I CA 0.895 62.203 61.300 0.014 0.000 1.374 514 I CB -0.388 37.621 38.000 0.014 0.000 1.057 514 I HN 0.188 nan 8.210 nan 0.000 0.413 515 S N 0.784 116.497 115.700 0.022 0.000 2.353 515 S HA -0.210 4.261 4.470 0.001 0.000 0.222 515 S C 1.943 176.555 174.600 0.020 0.000 1.035 515 S CA 1.417 59.633 58.200 0.027 0.000 1.025 515 S CB -0.230 62.991 63.200 0.034 0.000 0.902 515 S HN 0.355 nan 8.310 nan 0.000 0.440 516 K N 1.313 121.721 120.400 0.013 0.000 2.044 516 K HA -0.134 4.187 4.320 0.001 0.000 0.210 516 K C 1.971 178.577 176.600 0.010 0.000 1.049 516 K CA 1.483 57.775 56.287 0.009 0.000 0.927 516 K CB -0.367 32.136 32.500 0.005 0.000 0.713 516 K HN 0.257 nan 8.250 nan 0.000 0.443 517 N N 1.257 119.963 118.700 0.010 0.000 2.011 517 N HA -0.208 4.533 4.740 0.001 0.000 0.199 517 N C 1.973 177.489 175.510 0.011 0.000 1.047 517 N CA 1.370 54.426 53.050 0.010 0.000 0.863 517 N CB -0.701 37.791 38.487 0.010 0.000 1.056 517 N HN 0.098 nan 8.380 nan 0.000 0.427 518 L N 0.844 122.075 121.223 0.014 0.000 1.952 518 L HA -0.256 4.084 4.340 0.001 0.000 0.231 518 L C 2.492 179.372 176.870 0.015 0.000 1.088 518 L CA 1.452 56.302 54.840 0.015 0.000 0.802 518 L CB -1.136 40.936 42.059 0.020 0.000 0.903 518 L HN -0.023 nan 8.230 nan 0.000 0.439 519 V N -0.579 119.345 119.914 0.018 0.000 2.277 519 V HA -0.372 3.748 4.120 0.001 0.000 0.255 519 V C 2.320 178.421 176.094 0.012 0.000 1.074 519 V CA 2.165 64.474 62.300 0.016 0.000 1.058 519 V CB -0.650 31.183 31.823 0.016 0.000 0.656 519 V HN 0.576 nan 8.190 nan 0.000 0.449 520 S N 0.012 115.718 115.700 0.010 0.000 2.981 520 S HA 0.127 4.598 4.470 0.001 0.000 0.235 520 S C 1.561 176.166 174.600 0.008 0.000 0.983 520 S CA 0.624 58.828 58.200 0.008 0.000 1.051 520 S CB -1.276 61.928 63.200 0.007 0.000 0.814 520 S HN 1.118 nan 8.310 nan 0.000 0.518 521 G N 2.119 110.924 108.800 0.009 0.000 2.280 521 G HA2 -0.329 3.632 3.960 0.001 0.000 0.282 521 G HA3 -0.329 3.632 3.960 0.001 0.000 0.282 521 G C 0.410 175.314 174.900 0.008 0.000 1.000 521 G CA 0.569 45.674 45.100 0.009 0.000 0.751 521 G HN 0.631 nan 8.290 nan 0.000 0.515 522 N N 0.703 119.408 118.700 0.008 0.000 3.250 522 N HA 0.157 4.898 4.740 0.001 0.000 0.307 522 N C 1.931 177.446 175.510 0.008 0.000 1.355 522 N CA -0.511 52.544 53.050 0.008 0.000 1.192 522 N CB -0.262 38.229 38.487 0.007 0.000 1.478 522 N HN 0.202 nan 8.380 nan 0.000 0.543 523 I N 0.856 121.431 120.570 0.008 0.000 2.381 523 I HA -0.350 3.821 4.170 0.001 0.000 0.255 523 I C 2.195 178.316 176.117 0.008 0.000 1.140 523 I CA 1.255 62.560 61.300 0.008 0.000 1.404 523 I CB -0.705 37.299 38.000 0.007 0.000 1.075 523 I HN 0.512 nan 8.210 nan 0.000 0.433 524 K N 0.354 120.759 120.400 0.008 0.000 2.001 524 K HA -0.115 4.205 4.320 0.001 0.000 0.208 524 K C 2.300 178.905 176.600 0.008 0.000 1.048 524 K CA 1.728 58.020 56.287 0.008 0.000 0.932 524 K CB -0.709 31.796 32.500 0.008 0.000 0.715 524 K HN 0.024 nan 8.250 nan 0.000 0.437 525 S N 0.599 116.304 115.700 0.008 0.000 2.382 525 S HA -0.089 4.382 4.470 0.001 0.000 0.228 525 S C 2.152 176.756 174.600 0.008 0.000 1.027 525 S CA 1.025 59.230 58.200 0.008 0.000 0.991 525 S CB -0.550 62.655 63.200 0.007 0.000 0.823 525 S HN 0.507 nan 8.310 nan 0.000 0.469 526 A N 0.778 123.603 122.820 0.008 0.000 1.927 526 A HA -0.108 4.213 4.320 0.001 0.000 0.220 526 A C 2.293 179.881 177.584 0.008 0.000 1.185 526 A CA 2.141 54.183 52.037 0.008 0.000 0.639 526 A CB -1.102 17.903 19.000 0.009 0.000 0.820 526 A HN 0.468 nan 8.150 nan 0.000 0.451 527 V N 0.141 120.059 119.914 0.007 0.000 2.358 527 V HA -0.230 3.891 4.120 0.001 0.000 0.246 527 V C 2.514 178.614 176.094 0.009 0.000 1.047 527 V CA 2.210 64.515 62.300 0.008 0.000 1.035 527 V CB -0.650 31.178 31.823 0.008 0.000 0.658 527 V HN 0.673 nan 8.190 nan 0.000 0.452 528 K N 0.518 120.924 120.400 0.009 0.000 2.009 528 K HA -0.227 4.094 4.320 0.001 0.000 0.210 528 K C 2.014 178.619 176.600 0.007 0.000 1.049 528 K CA 1.898 58.191 56.287 0.009 0.000 0.929 528 K CB -0.258 32.247 32.500 0.008 0.000 0.714 528 K HN 0.437 nan 8.250 nan 0.000 0.440 529 N N 0.568 119.272 118.700 0.007 0.000 2.223 529 N HA -0.099 4.642 4.740 0.001 0.000 0.185 529 N C 1.809 177.323 175.510 0.007 0.000 1.016 529 N CA 1.107 54.161 53.050 0.007 0.000 0.863 529 N CB -0.144 38.347 38.487 0.007 0.000 0.983 529 N HN 0.163 nan 8.380 nan 0.000 0.429 530 S N 1.387 117.091 115.700 0.008 0.000 2.338 530 S HA 0.056 4.527 4.470 0.001 0.000 0.218 530 S C 2.193 176.799 174.600 0.009 0.000 1.032 530 S CA 0.563 58.767 58.200 0.008 0.000 0.999 530 S CB -0.303 62.901 63.200 0.007 0.000 0.905 530 S HN 0.222 nan 8.310 nan 0.000 0.439 531 L N 1.376 122.605 121.223 0.009 0.000 2.079 531 L HA -0.124 4.217 4.340 0.001 0.000 0.210 531 L C 1.705 178.577 176.870 0.004 0.000 1.081 531 L CA 1.227 56.072 54.840 0.009 0.000 0.752 531 L CB -0.643 41.422 42.059 0.011 0.000 0.896 531 L HN 0.344 nan 8.230 nan 0.000 0.433 532 E N 0.606 120.808 120.200 0.004 0.000 2.357 532 E HA 0.044 4.395 4.350 0.001 0.000 0.194 532 E C -0.375 176.226 176.600 0.001 0.000 1.177 532 E CA -0.086 56.314 56.400 0.001 0.000 0.998 532 E CB -0.070 29.631 29.700 0.002 0.000 1.106 532 E HN 0.447 nan 8.360 nan 0.000 0.470 533 N N -0.236 118.466 118.700 0.002 0.000 2.927 533 N HA 0.064 4.804 4.740 0.001 0.000 0.248 533 N C -1.243 174.271 175.510 0.007 0.000 1.443 533 N CA -0.577 52.476 53.050 0.004 0.000 0.870 533 N CB 1.417 39.908 38.487 0.006 0.000 1.444 533 N HN -0.116 nan 8.380 nan 0.000 0.519 534 D N 0.913 121.319 120.400 0.010 0.000 3.038 534 D HA 0.239 4.880 4.640 0.001 0.000 0.243 534 D C 0.091 176.406 176.300 0.026 0.000 1.245 534 D CA 0.298 54.310 54.000 0.019 0.000 0.871 534 D CB -0.172 40.641 40.800 0.022 0.000 1.089 534 D HN 0.199 nan 8.370 nan 0.000 0.464 535 L N 1.139 122.374 121.223 0.019 0.000 3.048 535 L HA 0.177 4.518 4.340 0.001 0.000 0.234 535 L C 1.193 178.073 176.870 0.017 0.000 1.318 535 L CA -0.226 54.623 54.840 0.015 0.000 1.109 535 L CB 0.414 42.479 42.059 0.009 0.000 1.480 535 L HN 0.186 nan 8.230 nan 0.000 0.495 536 L N 0.615 121.858 121.223 0.033 0.000 2.027 536 L HA -0.139 4.202 4.340 0.001 0.000 0.206 536 L C 2.342 179.220 176.870 0.014 0.000 1.074 536 L CA 1.837 56.701 54.840 0.040 0.000 0.745 536 L CB -0.252 41.864 42.059 0.095 0.000 0.898 536 L HN 0.411 nan 8.230 nan 0.000 0.433 537 M N -0.774 118.830 119.600 0.007 0.000 2.089 537 M HA -0.293 4.188 4.480 0.001 0.000 0.257 537 M C 2.092 178.370 176.300 -0.036 0.000 1.071 537 M CA 2.094 57.376 55.300 -0.030 0.000 1.096 537 M CB -0.567 32.012 32.600 -0.035 0.000 1.330 537 M HN 0.307 nan 8.290 nan 0.000 0.403 538 E N 0.246 120.432 120.200 -0.024 0.000 2.028 538 E HA -0.073 4.278 4.350 0.001 0.000 0.191 538 E C 2.017 178.606 176.600 -0.018 0.000 0.988 538 E CA 1.508 57.894 56.400 -0.024 0.000 0.799 538 E CB -0.578 29.113 29.700 -0.015 0.000 0.755 538 E HN 0.513 nan 8.360 nan 0.000 0.447 539 A N 1.035 123.850 122.820 -0.008 0.000 1.915 539 A HA -0.326 3.995 4.320 0.001 0.000 0.220 539 A C 2.239 179.815 177.584 -0.013 0.000 1.198 539 A CA 2.430 54.464 52.037 -0.004 0.000 0.647 539 A CB -0.763 18.239 19.000 0.005 0.000 0.825 539 A HN 0.233 nan 8.150 nan 0.000 0.456 540 M N -0.936 118.649 119.600 -0.025 0.000 2.117 540 M HA -0.125 4.356 4.480 0.001 0.000 0.262 540 M C 2.076 178.351 176.300 -0.042 0.000 1.065 540 M CA 1.510 56.783 55.300 -0.044 0.000 1.114 540 M CB -0.561 31.993 32.600 -0.077 0.000 1.361 540 M HN 0.242 nan 8.290 nan 0.000 0.408 541 V N 0.493 120.382 119.914 -0.042 0.000 2.343 541 V HA -0.246 3.875 4.120 0.001 0.000 0.247 541 V C 2.253 178.332 176.094 -0.025 0.000 1.051 541 V CA 1.580 63.856 62.300 -0.039 0.000 1.036 541 V CB -0.645 31.152 31.823 -0.043 0.000 0.654 541 V HN 0.303 nan 8.190 nan 0.000 0.451 542 I N 1.000 121.559 120.570 -0.018 0.000 2.142 542 I HA -0.197 3.974 4.170 0.001 0.000 0.240 542 I C 2.602 178.714 176.117 -0.008 0.000 1.078 542 I CA 1.850 63.144 61.300 -0.009 0.000 1.343 542 I CB -1.035 36.963 38.000 -0.003 0.000 1.046 542 I HN 0.204 nan 8.210 nan 0.000 0.405 543 A N -0.261 122.554 122.820 -0.009 0.000 2.024 543 A HA -0.170 4.151 4.320 0.001 0.000 0.220 543 A C 2.066 179.644 177.584 -0.010 0.000 1.164 543 A CA 1.207 53.240 52.037 -0.007 0.000 0.643 543 A CB -0.903 18.094 19.000 -0.005 0.000 0.806 543 A HN 0.380 nan 8.150 nan 0.000 0.451 544 L N -0.841 120.371 121.223 -0.018 0.000 2.675 544 L HA 0.082 4.423 4.340 0.001 0.000 0.239 544 L C 0.549 177.411 176.870 -0.014 0.000 1.151 544 L CA 1.221 56.049 54.840 -0.020 0.000 0.905 544 L CB -0.274 41.766 42.059 -0.032 0.000 1.057 544 L HN 0.224 nan 8.230 nan 0.000 0.435 545 D N -2.649 117.746 120.400 -0.009 0.000 2.473 545 D HA 0.137 4.778 4.640 0.001 0.000 0.242 545 D C 1.027 177.326 176.300 -0.001 0.000 1.106 545 D CA 0.725 54.722 54.000 -0.005 0.000 0.854 545 D CB 0.619 41.417 40.800 -0.003 0.000 1.192 545 D HN 0.372 nan 8.370 nan 0.000 0.503 546 S N -0.548 115.152 115.700 -0.000 0.000 2.694 546 S HA 0.326 4.797 4.470 0.001 0.000 0.278 546 S C 0.890 175.492 174.600 0.003 0.000 1.152 546 S CA -0.475 57.726 58.200 0.002 0.000 1.010 546 S CB 1.290 64.492 63.200 0.004 0.000 1.104 546 S HN -0.036 nan 8.310 nan 0.000 0.547 547 N N 0.277 118.979 118.700 0.004 0.000 2.463 547 N HA 0.048 4.789 4.740 0.001 0.000 0.183 547 N C -0.105 175.409 175.510 0.007 0.000 1.064 547 N CA -0.042 53.011 53.050 0.005 0.000 0.879 547 N CB -0.546 37.943 38.487 0.004 0.000 1.148 547 N HN 0.653 nan 8.380 nan 0.000 0.451 548 N N 3.301 122.006 118.700 0.007 0.000 2.355 548 N HA -0.137 4.604 4.740 0.001 0.000 0.282 548 N C 1.073 176.590 175.510 0.012 0.000 1.374 548 N CA 0.364 53.419 53.050 0.009 0.000 0.929 548 N CB 0.654 39.147 38.487 0.010 0.000 1.278 548 N HN 0.340 nan 8.380 nan 0.000 0.491 549 E N 4.619 124.826 120.200 0.013 0.000 2.038 549 E HA -0.223 4.128 4.350 0.001 0.000 0.195 549 E C 1.237 177.850 176.600 0.022 0.000 1.000 549 E CA 0.987 57.397 56.400 0.016 0.000 0.803 549 E CB 0.121 29.830 29.700 0.015 0.000 0.750 549 E HN 0.605 nan 8.360 nan 0.000 0.448 550 R N 0.280 120.792 120.500 0.021 0.000 2.139 550 R HA -0.155 4.186 4.340 0.001 0.000 0.243 550 R C 2.638 178.954 176.300 0.027 0.000 1.145 550 R CA 1.404 57.519 56.100 0.025 0.000 0.976 550 R CB -0.408 29.905 30.300 0.021 0.000 0.866 550 R HN 0.346 nan 8.270 nan 0.000 0.449 551 L N 1.009 122.245 121.223 0.022 0.000 2.102 551 L HA -0.051 4.290 4.340 0.001 0.000 0.202 551 L C 2.200 179.083 176.870 0.022 0.000 1.076 551 L CA 1.231 56.084 54.840 0.021 0.000 0.761 551 L CB -0.155 41.913 42.059 0.015 0.000 0.921 551 L HN -0.036 nan 8.230 nan 0.000 0.444 552 K N -0.091 120.320 120.400 0.019 0.000 2.589 552 K HA -0.233 4.088 4.320 0.001 0.000 0.195 552 K C 1.434 178.052 176.600 0.030 0.000 1.040 552 K CA 1.478 57.776 56.287 0.018 0.000 0.950 552 K CB 0.143 32.652 32.500 0.014 0.000 0.781 552 K HN 0.530 nan 8.250 nan 0.000 0.486 553 E N -1.553 118.671 120.200 0.040 0.000 2.568 553 E HA 0.023 4.373 4.350 0.001 0.000 0.220 553 E C 1.205 177.850 176.600 0.074 0.000 0.869 553 E CA -0.024 56.414 56.400 0.063 0.000 1.268 553 E CB 0.220 29.958 29.700 0.062 0.000 1.252 553 E HN 0.143 nan 8.360 nan 0.000 0.606 554 S N -0.378 115.355 115.700 0.055 0.000 2.469 554 S HA -0.063 4.408 4.470 0.001 0.000 0.238 554 S C 1.628 176.263 174.600 0.059 0.000 0.998 554 S CA 1.136 59.369 58.200 0.056 0.000 0.957 554 S CB 0.072 63.295 63.200 0.038 0.000 0.764 554 S HN 0.211 nan 8.310 nan 0.000 0.514 555 V N 1.190 121.135 119.914 0.052 0.000 2.500 555 V HA 0.020 4.141 4.120 0.001 0.000 0.243 555 V C 2.381 178.511 176.094 0.060 0.000 1.039 555 V CA 1.119 63.446 62.300 0.044 0.000 1.053 555 V CB -0.426 31.408 31.823 0.018 0.000 0.695 555 V HN 0.382 nan 8.190 nan 0.000 0.463 556 K N 0.727 121.171 120.400 0.073 0.000 2.001 556 K HA -0.207 4.114 4.320 0.001 0.000 0.214 556 K C 1.893 178.614 176.600 0.202 0.000 1.050 556 K CA 1.815 58.155 56.287 0.088 0.000 0.934 556 K CB -0.470 32.167 32.500 0.229 0.000 0.718 556 K HN 0.396 nan 8.250 nan 0.000 0.443 557 N N 0.575 119.451 118.700 0.292 0.000 2.503 557 N HA -0.151 4.590 4.740 0.001 0.000 0.189 557 N C 1.407 177.031 175.510 0.190 0.000 1.048 557 N CA 1.052 54.295 53.050 0.321 0.000 0.905 557 N CB 0.001 38.617 38.487 0.215 0.000 0.951 557 N HN 0.265 nan 8.380 nan 0.000 0.446 558 A N -0.301 122.591 122.820 0.120 0.000 1.997 558 A HA -0.039 4.282 4.320 0.001 0.000 0.212 558 A C 1.984 179.591 177.584 0.038 0.000 1.178 558 A CA 0.096 52.169 52.037 0.059 0.000 0.698 558 A CB -0.436 18.593 19.000 0.048 0.000 0.842 558 A HN 0.321 nan 8.150 nan 0.000 0.458 559 Y N 0.067 120.307 120.300 -0.100 0.000 2.109 559 Y HA -0.151 4.399 4.550 0.001 0.000 0.285 559 Y C 1.871 177.721 175.900 -0.084 0.000 1.131 559 Y CA 1.662 59.685 58.100 -0.128 0.000 1.121 559 Y CB -0.843 37.416 38.460 -0.335 0.000 0.987 559 Y HN 0.249 nan 8.280 nan 0.000 0.495 560 F N 0.776 120.615 119.950 -0.185 0.000 2.091 560 F HA -0.253 4.275 4.527 0.001 0.000 0.299 560 F C 2.744 178.367 175.800 -0.295 0.000 1.103 560 F CA 1.232 59.042 58.000 -0.317 0.000 1.228 560 F CB -1.063 37.906 39.000 -0.052 0.000 0.984 560 F HN 0.210 nan 8.300 nan 0.000 0.477 561 A N 0.533 123.349 122.820 -0.006 0.000 2.023 561 A HA -0.306 4.015 4.320 0.001 0.000 0.223 561 A C 1.823 179.299 177.584 -0.180 0.000 1.180 561 A CA 2.577 54.566 52.037 -0.080 0.000 0.659 561 A CB -0.840 18.132 19.000 -0.048 0.000 0.817 561 A HN 0.630 nan 8.150 nan 0.000 0.466 562 K N -4.053 116.159 120.400 -0.314 0.000 2.564 562 K HA 0.433 4.754 4.320 0.001 0.000 0.201 562 K C 0.191 176.414 176.600 -0.628 0.000 1.086 562 K CA -0.164 55.850 56.287 -0.455 0.000 1.062 562 K CB 0.050 32.221 32.500 -0.548 0.000 0.849 562 K HN 0.441 nan 8.250 nan 0.000 0.529 563 Y N -0.815 119.325 120.300 -0.266 0.000 2.524 563 Y HA 0.208 4.759 4.550 0.001 0.000 0.276 563 Y C 2.168 177.936 175.900 -0.221 0.000 1.155 563 Y CA -0.346 57.581 58.100 -0.287 0.000 1.165 563 Y CB 0.943 39.098 38.460 -0.508 0.000 1.306 563 Y HN 0.235 nan 8.280 nan 0.000 0.522 564 G N 0.232 108.992 108.800 -0.066 0.000 2.564 564 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 564 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 564 G C 1.386 176.269 174.900 -0.029 0.000 1.120 564 G CA 1.506 46.607 45.100 0.003 0.000 0.752 564 G HN 0.437 nan 8.290 nan 0.000 0.558 565 S N -1.088 114.592 115.700 -0.034 0.000 2.512 565 S HA 0.211 4.682 4.470 0.001 0.000 0.216 565 S C 1.462 176.066 174.600 0.007 0.000 1.006 565 S CA -0.159 58.024 58.200 -0.028 0.000 0.915 565 S CB 0.295 63.462 63.200 -0.054 0.000 0.824 565 S HN 0.354 nan 8.310 nan 0.000 0.497 566 K N 1.114 121.539 120.400 0.041 0.000 2.387 566 K HA 0.374 4.695 4.320 0.001 0.000 0.203 566 K C -0.158 176.473 176.600 0.052 0.000 1.030 566 K CA -0.042 56.279 56.287 0.057 0.000 1.099 566 K CB 0.947 33.511 32.500 0.105 0.000 0.863 566 K HN 0.203 nan 8.250 nan 0.000 0.529 567 S N -0.432 115.299 115.700 0.051 0.000 2.649 567 S HA 0.193 4.664 4.470 0.001 0.000 0.274 567 S C 0.282 174.915 174.600 0.055 0.000 1.176 567 S CA -0.617 57.611 58.200 0.047 0.000 0.988 567 S CB 1.496 64.729 63.200 0.055 0.000 1.071 567 S HN 0.076 nan 8.310 nan 0.000 0.478 568 S N 3.216 118.939 115.700 0.037 0.000 2.382 568 S HA -0.101 4.370 4.470 0.001 0.000 0.228 568 S C 1.737 176.372 174.600 0.057 0.000 1.027 568 S CA 1.356 59.579 58.200 0.038 0.000 0.991 568 S CB -0.344 62.863 63.200 0.011 0.000 0.823 568 S HN 0.711 nan 8.310 nan 0.000 0.469 569 L N 1.209 122.464 121.223 0.053 0.000 2.201 569 L HA 0.083 4.424 4.340 0.001 0.000 0.212 569 L C 2.252 179.223 176.870 0.168 0.000 1.105 569 L CA 1.420 56.305 54.840 0.075 0.000 0.775 569 L CB -0.899 41.186 42.059 0.044 0.000 0.913 569 L HN 0.225 nan 8.230 nan 0.000 0.440 570 S N -0.538 115.278 115.700 0.193 0.000 2.357 570 S HA -0.210 4.261 4.470 0.001 0.000 0.221 570 S C 2.293 177.089 174.600 0.326 0.000 1.031 570 S CA 1.257 59.650 58.200 0.322 0.000 0.982 570 S CB -0.283 63.041 63.200 0.206 0.000 0.853 570 S HN 0.576 nan 8.310 nan 0.000 0.458 571 R N -0.204 120.405 120.500 0.181 0.000 2.096 571 R HA -0.036 4.305 4.340 0.001 0.000 0.235 571 R C 1.994 178.398 176.300 0.173 0.000 1.127 571 R CA 1.496 57.680 56.100 0.139 0.000 0.968 571 R CB -0.352 29.996 30.300 0.079 0.000 0.861 571 R HN 0.403 nan 8.270 nan 0.000 0.440 572 I N 0.787 121.460 120.570 0.170 0.000 2.202 572 I HA -0.236 3.935 4.170 0.001 0.000 0.242 572 I C 2.073 178.291 176.117 0.169 0.000 1.091 572 I CA 1.181 62.587 61.300 0.177 0.000 1.368 572 I CB -0.250 37.863 38.000 0.190 0.000 1.058 572 I HN 0.193 nan 8.210 nan 0.000 0.410 573 L N -1.241 120.123 121.223 0.235 0.000 2.012 573 L HA -0.301 4.039 4.340 0.001 0.000 0.210 573 L C 2.580 179.532 176.870 0.136 0.000 1.073 573 L CA 1.707 56.717 54.840 0.284 0.000 0.748 573 L CB -0.996 41.371 42.059 0.514 0.000 0.891 573 L HN 0.261 nan 8.230 nan 0.000 0.431 574 Y N 0.653 120.817 120.300 -0.227 0.000 2.181 574 Y HA -0.349 4.202 4.550 0.001 0.000 0.284 574 Y C 2.661 178.312 175.900 -0.415 0.000 1.179 574 Y CA 1.909 59.453 58.100 -0.927 0.000 1.179 574 Y CB -0.265 37.710 38.460 -0.807 0.000 0.973 574 Y HN 0.109 nan 8.280 nan 0.000 0.519 575 S N -0.176 115.372 115.700 -0.254 0.000 2.388 575 S HA -0.058 4.413 4.470 0.001 0.000 0.223 575 S C 1.938 176.419 174.600 -0.198 0.000 1.034 575 S CA 0.946 58.992 58.200 -0.257 0.000 0.963 575 S CB -0.205 62.950 63.200 -0.075 0.000 0.827 575 S HN 0.365 nan 8.310 nan 0.000 0.481 576 I N 1.824 122.340 120.570 -0.090 0.000 2.208 576 I HA -0.130 4.041 4.170 0.001 0.000 0.245 576 I C 2.635 178.704 176.117 -0.080 0.000 1.097 576 I CA 1.126 62.389 61.300 -0.062 0.000 1.363 576 I CB -1.494 36.515 38.000 0.015 0.000 1.051 576 I HN 0.306 nan 8.210 nan 0.000 0.413 577 S N 0.848 116.503 115.700 -0.074 0.000 2.354 577 S HA -0.244 4.227 4.470 0.001 0.000 0.219 577 S C 1.854 176.376 174.600 -0.130 0.000 1.035 577 S CA 1.439 59.611 58.200 -0.046 0.000 1.037 577 S CB -0.218 63.003 63.200 0.035 0.000 0.956 577 S HN 0.350 nan 8.310 nan 0.000 0.428 578 K N 0.746 120.979 120.400 -0.278 0.000 2.630 578 K HA 0.135 4.456 4.320 0.001 0.000 0.204 578 K C -0.411 176.063 176.600 -0.210 0.000 1.024 578 K CA -0.072 56.050 56.287 -0.275 0.000 1.157 578 K CB -0.273 31.945 32.500 -0.471 0.000 0.899 578 K HN 0.334 nan 8.250 nan 0.000 0.501 579 R N 1.300 121.696 120.500 -0.174 0.000 3.038 579 R HA -0.220 4.121 4.340 0.001 0.000 0.242 579 R C -1.089 175.096 176.300 -0.192 0.000 0.866 579 R CA 0.993 56.990 56.100 -0.170 0.000 0.601 579 R CB -1.443 28.777 30.300 -0.134 0.000 1.107 579 R HN 0.462 nan 8.270 nan 0.000 0.492 580 E N -1.235 118.845 120.200 -0.200 0.000 2.433 580 E HA 0.389 4.739 4.350 0.001 0.000 0.278 580 E C 0.265 176.780 176.600 -0.142 0.000 0.976 580 E CA -0.409 55.893 56.400 -0.164 0.000 0.793 580 E CB 1.813 31.433 29.700 -0.135 0.000 1.311 580 E HN 0.063 nan 8.360 nan 0.000 0.460 581 V N -3.193 116.671 119.914 -0.083 0.000 3.408 581 V HA 0.087 4.208 4.120 0.001 0.000 0.263 581 V C 1.015 177.113 176.094 0.007 0.000 1.503 581 V CA 0.182 62.454 62.300 -0.047 0.000 1.046 581 V CB 0.273 32.071 31.823 -0.041 0.000 0.851 581 V HN 0.589 nan 8.190 nan 0.000 0.435 582 D N 1.985 122.400 120.400 0.024 0.000 2.200 582 D HA -0.328 4.313 4.640 0.001 0.000 0.192 582 D C 1.636 177.958 176.300 0.037 0.000 1.008 582 D CA 2.739 56.762 54.000 0.037 0.000 0.872 582 D CB -0.000 40.821 40.800 0.035 0.000 0.923 582 D HN 0.680 nan 8.370 nan 0.000 0.447 583 D N -0.162 120.260 120.400 0.036 0.000 2.084 583 D HA -0.131 4.509 4.640 0.001 0.000 0.194 583 D C 2.169 178.504 176.300 0.059 0.000 0.990 583 D CA 0.773 54.805 54.000 0.053 0.000 0.826 583 D CB -0.074 40.770 40.800 0.074 0.000 0.971 583 D HN 0.005 nan 8.370 nan 0.000 0.453 584 L N 0.124 121.382 121.223 0.060 0.000 1.976 584 L HA -0.107 4.234 4.340 0.001 0.000 0.209 584 L C 2.715 179.628 176.870 0.071 0.000 1.071 584 L CA 0.953 55.842 54.840 0.082 0.000 0.746 584 L CB -1.120 40.989 42.059 0.083 0.000 0.890 584 L HN 0.018 nan 8.230 nan 0.000 0.432 585 V N -0.402 119.543 119.914 0.052 0.000 2.527 585 V HA -0.284 3.837 4.120 0.001 0.000 0.255 585 V C 2.447 178.568 176.094 0.046 0.000 1.081 585 V CA 1.991 64.321 62.300 0.049 0.000 1.092 585 V CB -0.492 31.359 31.823 0.045 0.000 0.673 585 V HN 0.499 nan 8.190 nan 0.000 0.470 586 E N -0.987 119.240 120.200 0.045 0.000 2.473 586 E HA 0.063 4.413 4.350 0.001 0.000 0.204 586 E C 1.503 178.126 176.600 0.040 0.000 0.994 586 E CA 0.394 56.817 56.400 0.039 0.000 0.945 586 E CB 0.262 29.984 29.700 0.035 0.000 0.990 586 E HN 0.627 nan 8.360 nan 0.000 0.493 587 N N -0.603 118.125 118.700 0.048 0.000 2.149 587 N HA 0.047 4.788 4.740 0.001 0.000 0.229 587 N C -0.310 175.233 175.510 0.054 0.000 1.284 587 N CA -0.271 52.807 53.050 0.046 0.000 0.864 587 N CB 0.597 39.110 38.487 0.042 0.000 1.169 587 N HN 0.090 nan 8.380 nan 0.000 0.478 588 L N 3.438 124.705 121.223 0.072 0.000 2.490 588 L HA 0.106 4.447 4.340 0.001 0.000 0.274 588 L C 0.543 177.459 176.870 0.076 0.000 1.201 588 L CA 0.091 54.983 54.840 0.086 0.000 0.869 588 L CB 0.143 42.284 42.059 0.136 0.000 1.123 588 L HN 0.060 nan 8.230 nan 0.000 0.484 589 D N 3.381 123.819 120.400 0.063 0.000 2.586 589 D HA -0.091 4.550 4.640 0.001 0.000 0.234 589 D C 1.254 177.592 176.300 0.062 0.000 1.132 589 D CA 0.139 54.172 54.000 0.055 0.000 0.860 589 D CB 1.128 41.957 40.800 0.049 0.000 1.159 589 D HN 0.527 nan 8.370 nan 0.000 0.490 590 V N 3.883 123.815 119.914 0.030 0.000 2.636 590 V HA -0.286 3.835 4.120 0.001 0.000 0.258 590 V C 2.389 178.467 176.094 -0.026 0.000 1.092 590 V CA 1.832 64.110 62.300 -0.037 0.000 1.110 590 V CB -0.378 31.357 31.823 -0.146 0.000 0.685 590 V HN 0.524 nan 8.190 nan 0.000 0.481 591 S N -0.631 115.102 115.700 0.056 0.000 2.423 591 S HA -0.193 4.278 4.470 0.001 0.000 0.231 591 S C 1.666 176.349 174.600 0.138 0.000 1.014 591 S CA 1.157 59.451 58.200 0.156 0.000 0.965 591 S CB -0.230 63.056 63.200 0.144 0.000 0.785 591 S HN 0.659 nan 8.310 nan 0.000 0.495 592 Q N 1.177 121.030 119.800 0.089 0.000 2.286 592 Q HA 0.092 4.433 4.340 0.001 0.000 0.281 592 Q C 1.070 177.111 176.000 0.067 0.000 0.897 592 Q CA -0.403 55.423 55.803 0.038 0.000 1.023 592 Q CB -0.507 28.253 28.738 0.036 0.000 1.151 592 Q HN 0.733 nan 8.270 nan 0.000 0.445 593 W N -0.128 121.176 121.300 0.007 0.000 2.358 593 W HA -0.096 4.565 4.660 0.001 0.000 0.303 593 W C 0.401 176.925 176.519 0.008 0.000 1.208 593 W CA 0.740 58.074 57.345 -0.019 0.000 1.274 593 W CB -0.523 28.864 29.460 -0.122 0.000 1.138 593 W HN 0.189 nan 8.180 nan 0.000 0.515 594 K N 0.090 119.699 120.400 -1.318 0.000 2.520 594 K HA -0.187 4.134 4.320 0.001 0.000 0.197 594 K C 1.665 178.015 176.600 -0.417 0.000 1.044 594 K CA 1.530 57.095 56.287 -1.204 0.000 0.938 594 K CB -0.485 31.189 32.500 -1.377 0.000 0.767 594 K HN 0.178 nan 8.250 nan 0.000 0.481 595 F N 0.613 120.424 119.950 -0.231 0.000 2.315 595 F HA 0.112 4.640 4.527 0.001 0.000 0.284 595 F C 1.685 177.495 175.800 0.017 0.000 1.049 595 F CA 0.294 58.306 58.000 0.019 0.000 1.323 595 F CB -0.059 38.975 39.000 0.056 0.000 1.113 595 F HN -0.201 nan 8.300 nan 0.000 0.544 596 I N -0.265 120.292 120.570 -0.021 0.000 2.657 596 I HA -0.269 3.902 4.170 0.001 0.000 0.261 596 I C 2.494 178.562 176.117 -0.082 0.000 1.212 596 I CA 1.262 62.513 61.300 -0.082 0.000 1.453 596 I CB -0.659 37.385 38.000 0.073 0.000 1.092 596 I HN 0.234 nan 8.210 nan 0.000 0.452 597 S N 0.768 116.438 115.700 -0.050 0.000 2.357 597 S HA -0.095 4.376 4.470 0.001 0.000 0.221 597 S C 2.052 176.601 174.600 -0.085 0.000 1.031 597 S CA 1.019 59.209 58.200 -0.017 0.000 0.982 597 S CB 0.067 63.266 63.200 -0.003 0.000 0.853 597 S HN 0.265 nan 8.310 nan 0.000 0.458 598 K N 1.284 121.595 120.400 -0.148 0.000 2.288 598 K HA 0.168 4.489 4.320 0.001 0.000 0.201 598 K C 1.909 178.398 176.600 -0.185 0.000 1.048 598 K CA 0.889 57.105 56.287 -0.120 0.000 0.956 598 K CB -0.469 32.025 32.500 -0.010 0.000 0.746 598 K HN 0.426 nan 8.250 nan 0.000 0.461 599 A N 0.797 123.435 122.820 -0.303 0.000 2.206 599 A HA -0.003 4.318 4.320 0.001 0.000 0.211 599 A C 1.792 179.271 177.584 -0.176 0.000 1.158 599 A CA 0.573 52.434 52.037 -0.295 0.000 0.761 599 A CB -0.133 18.627 19.000 -0.399 0.000 0.801 599 A HN 0.037 nan 8.150 nan 0.000 0.473 600 I N -0.920 119.594 120.570 -0.093 0.000 2.810 600 I HA -0.045 4.126 4.170 0.001 0.000 0.262 600 I C 2.088 178.227 176.117 0.037 0.000 1.131 600 I CA 0.773 62.082 61.300 0.015 0.000 1.453 600 I CB -1.321 36.721 38.000 0.071 0.000 1.161 600 I HN 0.294 nan 8.210 nan 0.000 0.444 601 Q N 0.535 120.337 119.800 0.004 0.000 2.291 601 Q HA -0.161 4.180 4.340 0.001 0.000 0.205 601 Q C 1.760 177.754 176.000 -0.011 0.000 0.970 601 Q CA 1.089 56.901 55.803 0.015 0.000 0.876 601 Q CB -0.422 28.317 28.738 0.002 0.000 0.935 601 Q HN 0.506 nan 8.270 nan 0.000 0.455 602 N N 0.324 118.990 118.700 -0.057 0.000 2.251 602 N HA -0.100 4.641 4.740 0.001 0.000 0.181 602 N C 1.459 176.900 175.510 -0.114 0.000 1.019 602 N CA 0.394 53.398 53.050 -0.077 0.000 0.862 602 N CB 0.015 38.442 38.487 -0.100 0.000 0.992 602 N HN 0.123 nan 8.380 nan 0.000 0.429 603 L N -0.750 120.349 121.223 -0.206 0.000 2.270 603 L HA 0.193 4.534 4.340 0.001 0.000 0.210 603 L C -0.150 176.486 176.870 -0.389 0.000 1.104 603 L CA 1.292 55.915 54.840 -0.362 0.000 0.804 603 L CB -0.215 41.493 42.059 -0.584 0.000 0.937 603 L HN 0.223 nan 8.230 nan 0.000 0.450 604 Y N 0.159 120.441 120.300 -0.030 0.000 2.617 604 Y HA 0.350 4.901 4.550 0.001 0.000 0.328 604 Y C -1.479 174.410 175.900 -0.018 0.000 0.946 604 Y CA -1.564 56.523 58.100 -0.022 0.000 1.241 604 Y CB 0.052 38.499 38.460 -0.020 0.000 1.226 604 Y HN 0.156 nan 8.280 nan 0.000 0.582 605 P HA -0.111 nan 4.420 nan 0.000 0.230 605 P C 0.073 177.406 177.300 0.054 0.000 1.158 605 P CA 1.320 64.455 63.100 0.058 0.000 0.769 605 P CB 0.364 32.079 31.700 0.024 0.000 0.807 606 N N -0.931 117.809 118.700 0.067 0.000 2.305 606 N HA 0.084 4.825 4.740 0.001 0.000 0.248 606 N C -0.846 174.690 175.510 0.043 0.000 1.290 606 N CA -0.138 52.939 53.050 0.045 0.000 0.873 606 N CB 0.166 38.673 38.487 0.034 0.000 1.261 606 N HN -0.090 nan 8.380 nan 0.000 0.504 607 D N 0.858 121.291 120.400 0.055 0.000 2.429 607 D HA 0.165 4.806 4.640 0.001 0.000 0.255 607 D C 0.686 176.964 176.300 -0.037 0.000 1.257 607 D CA -0.611 53.393 54.000 0.006 0.000 0.890 607 D CB 0.577 41.383 40.800 0.009 0.000 1.267 607 D HN -0.021 nan 8.370 nan 0.000 0.521 608 I N 2.871 123.426 120.570 -0.025 0.000 2.208 608 I HA -0.089 4.082 4.170 0.001 0.000 0.245 608 I C 1.923 178.003 176.117 -0.062 0.000 1.097 608 I CA 2.018 63.300 61.300 -0.030 0.000 1.363 608 I CB -0.151 37.840 38.000 -0.016 0.000 1.051 608 I HN 0.371 nan 8.210 nan 0.000 0.413 609 A N -0.370 122.404 122.820 -0.077 0.000 1.908 609 A HA -0.302 4.019 4.320 0.001 0.000 0.218 609 A C 2.323 179.825 177.584 -0.138 0.000 1.181 609 A CA 2.148 54.132 52.037 -0.088 0.000 0.627 609 A CB -0.880 18.072 19.000 -0.080 0.000 0.818 609 A HN 0.581 nan 8.150 nan 0.000 0.445 610 Q N -0.349 119.309 119.800 -0.236 0.000 2.083 610 Q HA -0.094 4.246 4.340 0.001 0.000 0.198 610 Q C 2.184 177.961 176.000 -0.372 0.000 0.969 610 Q CA 1.773 57.324 55.803 -0.420 0.000 0.838 610 Q CB -0.332 27.919 28.738 -0.812 0.000 0.900 610 Q HN 0.656 nan 8.270 nan 0.000 0.436 611 R N -0.259 120.096 120.500 -0.242 0.000 2.103 611 R HA -0.164 4.177 4.340 0.001 0.000 0.242 611 R C 1.059 177.352 176.300 -0.013 0.000 1.142 611 R CA 1.849 57.927 56.100 -0.036 0.000 0.960 611 R CB -0.149 30.168 30.300 0.028 0.000 0.858 611 R HN 0.272 nan 8.270 nan 0.000 0.439 612 N N 0.315 118.995 118.700 -0.035 0.000 2.416 612 N HA -0.102 4.639 4.740 0.001 0.000 0.177 612 N C 1.318 176.825 175.510 -0.005 0.000 1.036 612 N CA 0.746 53.794 53.050 -0.004 0.000 0.901 612 N CB -0.002 38.483 38.487 -0.004 0.000 0.976 612 N HN 0.391 nan 8.380 nan 0.000 0.444 613 E N 0.005 120.179 120.200 -0.043 0.000 2.106 613 E HA -0.107 4.243 4.350 0.001 0.000 0.192 613 E C 1.323 177.921 176.600 -0.004 0.000 0.984 613 E CA 0.811 57.193 56.400 -0.031 0.000 0.806 613 E CB 0.163 29.824 29.700 -0.066 0.000 0.750 613 E HN 0.145 nan 8.360 nan 0.000 0.458 614 M N 0.412 120.009 119.600 -0.004 0.000 2.160 614 M HA -0.073 4.407 4.480 0.001 0.000 0.264 614 M C 2.494 178.822 176.300 0.047 0.000 1.073 614 M CA 0.930 56.254 55.300 0.040 0.000 1.142 614 M CB -0.948 31.709 32.600 0.094 0.000 1.358 614 M HN 0.208 nan 8.290 nan 0.000 0.422 615 L N 0.001 121.253 121.223 0.048 0.000 2.043 615 L HA -0.276 4.065 4.340 0.001 0.000 0.212 615 L C 2.446 179.342 176.870 0.043 0.000 1.075 615 L CA 0.946 55.813 54.840 0.045 0.000 0.752 615 L CB -0.565 41.525 42.059 0.052 0.000 0.891 615 L HN 0.239 nan 8.230 nan 0.000 0.432 616 I N -0.002 120.618 120.570 0.083 0.000 2.142 616 I HA -0.317 3.854 4.170 0.001 0.000 0.240 616 I C 2.511 178.699 176.117 0.118 0.000 1.078 616 I CA 1.494 62.891 61.300 0.162 0.000 1.343 616 I CB -0.973 37.105 38.000 0.129 0.000 1.046 616 I HN 0.285 nan 8.210 nan 0.000 0.405 617 K N 0.497 120.937 120.400 0.068 0.000 2.228 617 K HA -0.237 4.084 4.320 0.001 0.000 0.205 617 K C 2.076 178.692 176.600 0.028 0.000 1.045 617 K CA 1.367 57.683 56.287 0.049 0.000 0.931 617 K CB -0.090 32.433 32.500 0.037 0.000 0.727 617 K HN 0.121 nan 8.250 nan 0.000 0.458 618 L N -0.293 120.934 121.223 0.007 0.000 2.102 618 L HA 0.121 4.461 4.340 0.001 0.000 0.202 618 L C 2.129 178.926 176.870 -0.121 0.000 1.076 618 L CA 2.003 56.825 54.840 -0.030 0.000 0.761 618 L CB -1.030 41.025 42.059 -0.007 0.000 0.921 618 L HN 0.199 nan 8.230 nan 0.000 0.444 619 G N -0.552 108.115 108.800 -0.221 0.000 2.513 619 G HA2 -0.337 3.624 3.960 0.001 0.000 0.219 619 G HA3 -0.337 3.624 3.960 0.001 0.000 0.219 619 G C 1.308 176.034 174.900 -0.290 0.000 1.160 619 G CA 1.094 45.861 45.100 -0.555 0.000 0.767 619 G HN 0.458 nan 8.290 nan 0.000 0.571 620 D N -0.004 120.399 120.400 0.004 0.000 2.133 620 D HA -0.105 4.536 4.640 0.001 0.000 0.195 620 D C 2.427 178.734 176.300 0.012 0.000 0.997 620 D CA 0.829 54.886 54.000 0.095 0.000 0.840 620 D CB -0.220 40.643 40.800 0.105 0.000 0.947 620 D HN 0.306 nan 8.370 nan 0.000 0.452 621 R N 0.259 120.746 120.500 -0.021 0.000 2.075 621 R HA -0.051 4.289 4.340 0.001 0.000 0.232 621 R C 2.580 178.848 176.300 -0.054 0.000 1.126 621 R CA 0.541 56.626 56.100 -0.025 0.000 0.963 621 R CB -0.196 30.093 30.300 -0.019 0.000 0.858 621 R HN 0.160 nan 8.270 nan 0.000 0.435 622 L N 0.646 121.793 121.223 -0.127 0.000 1.955 622 L HA -0.233 4.108 4.340 0.001 0.000 0.213 622 L C 2.545 179.380 176.870 -0.057 0.000 1.072 622 L CA 1.581 56.323 54.840 -0.163 0.000 0.755 622 L CB -0.648 41.210 42.059 -0.334 0.000 0.888 622 L HN 0.122 nan 8.230 nan 0.000 0.432 623 K N 0.812 121.161 120.400 -0.085 0.000 2.173 623 K HA -0.264 4.057 4.320 0.001 0.000 0.207 623 K C 1.800 178.409 176.600 0.015 0.000 1.046 623 K CA 1.728 58.002 56.287 -0.022 0.000 0.929 623 K CB -0.240 32.271 32.500 0.018 0.000 0.720 623 K HN 0.308 nan 8.250 nan 0.000 0.453 624 E N -0.694 119.516 120.200 0.016 0.000 2.489 624 E HA -0.000 4.351 4.350 0.001 0.000 0.193 624 E C -0.347 176.272 176.600 0.032 0.000 1.057 624 E CA 0.053 56.469 56.400 0.026 0.000 0.866 624 E CB 0.215 29.930 29.700 0.026 0.000 0.916 624 E HN 0.248 nan 8.360 nan 0.000 0.500 625 N N -0.353 118.374 118.700 0.045 0.000 2.646 625 N HA 0.121 4.861 4.740 0.001 0.000 0.303 625 N C 0.025 175.622 175.510 0.145 0.000 1.921 625 N CA 0.528 53.625 53.050 0.077 0.000 0.872 625 N CB 1.275 39.803 38.487 0.068 0.000 1.327 625 N HN 0.216 nan 8.380 nan 0.000 0.492 626 G N 0.610 109.455 108.800 0.075 0.000 2.189 626 G HA2 -0.305 3.656 3.960 0.001 0.000 0.267 626 G HA3 -0.305 3.656 3.960 0.001 0.000 0.267 626 G C -0.093 174.763 174.900 -0.074 0.000 0.975 626 G CA 0.453 45.561 45.100 0.014 0.000 0.644 626 G HN 0.560 nan 8.290 nan 0.000 0.537 627 H N -0.098 118.920 119.070 -0.086 0.000 2.638 627 H HA 0.467 5.024 4.556 0.001 0.000 0.242 627 H C 1.416 176.637 175.328 -0.178 0.000 1.610 627 H CA -0.246 55.710 56.048 -0.153 0.000 1.275 627 H CB 0.740 30.349 29.762 -0.256 0.000 1.583 627 H HN 0.201 nan 8.280 nan 0.000 0.556 628 R N 1.191 121.654 120.500 -0.060 0.000 2.056 628 R HA -0.121 4.220 4.340 0.001 0.000 0.227 628 R C 1.623 177.877 176.300 -0.077 0.000 1.149 628 R CA 1.257 57.327 56.100 -0.050 0.000 0.937 628 R CB 0.122 30.413 30.300 -0.014 0.000 0.835 628 R HN 0.431 nan 8.270 nan 0.000 0.430 629 Q N 1.130 120.892 119.800 -0.063 0.000 2.133 629 Q HA -0.176 4.164 4.340 0.001 0.000 0.208 629 Q C 1.578 177.512 176.000 -0.111 0.000 0.991 629 Q CA 2.299 58.072 55.803 -0.050 0.000 0.867 629 Q CB -0.339 28.387 28.738 -0.018 0.000 0.911 629 Q HN 0.373 nan 8.270 nan 0.000 0.417 630 D N -1.336 118.937 120.400 -0.210 0.000 2.123 630 D HA -0.099 4.542 4.640 0.001 0.000 0.200 630 D C 1.887 177.858 176.300 -0.548 0.000 0.976 630 D CA 1.444 55.166 54.000 -0.463 0.000 0.831 630 D CB -0.376 39.925 40.800 -0.832 0.000 0.974 630 D HN 0.407 nan 8.370 nan 0.000 0.469 631 S N 0.548 115.967 115.700 -0.469 0.000 2.419 631 S HA -0.108 4.363 4.470 0.001 0.000 0.235 631 S C 2.219 176.448 174.600 -0.618 0.000 1.019 631 S CA 0.578 58.411 58.200 -0.611 0.000 0.982 631 S CB -0.608 62.303 63.200 -0.482 0.000 0.789 631 S HN 0.238 nan 8.310 nan 0.000 0.490 632 L N 0.898 121.965 121.223 -0.259 0.000 2.109 632 L HA -0.056 4.284 4.340 0.001 0.000 0.207 632 L C 2.973 179.839 176.870 -0.007 0.000 1.086 632 L CA 1.529 56.331 54.840 -0.062 0.000 0.760 632 L CB -1.333 40.675 42.059 -0.086 0.000 0.910 632 L HN 0.371 nan 8.230 nan 0.000 0.437 633 T N 0.548 115.070 114.554 -0.054 0.000 2.708 633 T HA -0.161 4.190 4.350 0.001 0.000 0.266 633 T C 2.012 176.722 174.700 0.017 0.000 1.037 633 T CA 1.223 63.356 62.100 0.054 0.000 1.146 633 T CB -0.240 68.642 68.868 0.024 0.000 0.865 633 T HN 0.180 nan 8.240 nan 0.000 0.435 634 L N -0.551 120.584 121.223 -0.146 0.000 2.046 634 L HA -0.110 4.231 4.340 0.001 0.000 0.208 634 L C 2.417 179.283 176.870 -0.007 0.000 1.077 634 L CA 1.643 56.415 54.840 -0.114 0.000 0.747 634 L CB -0.681 41.216 42.059 -0.271 0.000 0.896 634 L HN 0.384 nan 8.230 nan 0.000 0.432 635 Y N -0.640 119.653 120.300 -0.012 0.000 2.145 635 Y HA -0.312 4.238 4.550 0.001 0.000 0.286 635 Y C 2.523 178.450 175.900 0.045 0.000 1.145 635 Y CA 0.553 58.655 58.100 0.002 0.000 1.148 635 Y CB -0.185 38.260 38.460 -0.026 0.000 0.981 635 Y HN 0.127 nan 8.280 nan 0.000 0.507 636 L N 0.388 121.768 121.223 0.262 0.000 2.187 636 L HA -0.183 4.158 4.340 0.001 0.000 0.213 636 L C 2.039 178.982 176.870 0.122 0.000 1.100 636 L CA 1.921 56.885 54.840 0.206 0.000 0.765 636 L CB -0.601 41.619 42.059 0.268 0.000 0.904 636 L HN 0.125 nan 8.230 nan 0.000 0.437 637 A N -1.522 121.370 122.820 0.119 0.000 2.169 637 A HA 0.472 4.793 4.320 0.001 0.000 0.210 637 A C 2.168 179.792 177.584 0.067 0.000 1.168 637 A CA 0.603 52.690 52.037 0.085 0.000 0.813 637 A CB -0.459 18.589 19.000 0.080 0.000 0.861 637 A HN 0.444 nan 8.150 nan 0.000 0.481 638 A N -1.258 121.614 122.820 0.087 0.000 2.238 638 A HA 0.439 4.760 4.320 0.001 0.000 0.210 638 A C 1.619 179.228 177.584 0.042 0.000 1.179 638 A CA 0.956 53.035 52.037 0.071 0.000 0.827 638 A CB -0.742 18.325 19.000 0.113 0.000 0.856 638 A HN 1.730 nan 8.150 nan 0.000 0.488 639 G N -0.289 108.531 108.800 0.033 0.000 2.246 639 G HA2 -0.203 3.758 3.960 0.001 0.000 0.273 639 G HA3 -0.203 3.758 3.960 0.001 0.000 0.273 639 G C 0.279 175.163 174.900 -0.026 0.000 1.055 639 G CA 0.596 45.686 45.100 -0.016 0.000 0.851 639 G HN 1.052 nan 8.290 nan 0.000 0.500 640 S N -0.386 115.309 115.700 -0.007 0.000 2.497 640 S HA 0.423 4.894 4.470 0.001 0.000 0.176 640 S C 1.564 176.109 174.600 -0.090 0.000 1.445 640 S CA -0.009 58.154 58.200 -0.062 0.000 1.092 640 S CB 0.238 63.380 63.200 -0.096 0.000 1.216 640 S HN 0.824 nan 8.310 nan 0.000 0.486 641 L N 3.182 124.373 121.223 -0.053 0.000 2.127 641 L HA -0.067 4.273 4.340 0.001 0.000 0.211 641 L C 1.739 178.621 176.870 0.020 0.000 1.089 641 L CA 2.050 56.894 54.840 0.008 0.000 0.757 641 L CB -0.374 41.666 42.059 -0.031 0.000 0.899 641 L HN 0.520 nan 8.230 nan 0.000 0.434 642 D N -0.418 119.962 120.400 -0.033 0.000 2.123 642 D HA -0.195 4.446 4.640 0.001 0.000 0.196 642 D C 1.981 178.197 176.300 -0.140 0.000 0.992 642 D CA 1.120 55.093 54.000 -0.044 0.000 0.833 642 D CB -0.026 40.740 40.800 -0.058 0.000 0.954 642 D HN 0.364 nan 8.370 nan 0.000 0.455 643 K N 0.774 120.987 120.400 -0.312 0.000 2.057 643 K HA -0.047 4.274 4.320 0.001 0.000 0.206 643 K C 2.376 178.685 176.600 -0.485 0.000 1.050 643 K CA 0.347 56.308 56.287 -0.543 0.000 0.935 643 K CB -0.672 31.073 32.500 -1.258 0.000 0.715 643 K HN 0.106 nan 8.250 nan 0.000 0.439 644 V N 1.647 121.287 119.914 -0.457 0.000 2.427 644 V HA -0.207 3.914 4.120 0.001 0.000 0.248 644 V C 2.486 178.281 176.094 -0.498 0.000 1.051 644 V CA 1.812 63.763 62.300 -0.582 0.000 1.048 644 V CB -0.805 30.636 31.823 -0.637 0.000 0.666 644 V HN 0.260 nan 8.190 nan 0.000 0.456 645 A N -0.303 122.460 122.820 -0.095 0.000 1.855 645 A HA -0.198 4.123 4.320 0.001 0.000 0.215 645 A C 2.517 180.175 177.584 0.123 0.000 1.191 645 A CA 2.186 54.331 52.037 0.181 0.000 0.613 645 A CB -0.852 18.303 19.000 0.259 0.000 0.829 645 A HN 0.466 nan 8.150 nan 0.000 0.442 646 S N -0.129 115.576 115.700 0.008 0.000 2.374 646 S HA -0.153 4.318 4.470 0.001 0.000 0.227 646 S C 1.854 176.472 174.600 0.031 0.000 1.037 646 S CA 1.496 59.700 58.200 0.005 0.000 1.024 646 S CB -0.415 62.759 63.200 -0.043 0.000 0.861 646 S HN 0.448 nan 8.310 nan 0.000 0.456 647 I N 0.320 120.876 120.570 -0.024 0.000 2.127 647 I HA -0.169 4.002 4.170 0.001 0.000 0.241 647 I C 2.095 178.340 176.117 0.213 0.000 1.075 647 I CA 1.209 62.529 61.300 0.033 0.000 1.334 647 I CB -1.418 36.546 38.000 -0.060 0.000 1.040 647 I HN 0.429 nan 8.210 nan 0.000 0.405 648 W N 1.013 122.369 121.300 0.093 0.000 2.374 648 W HA -0.108 4.553 4.660 0.001 0.000 0.288 648 W C 2.531 179.130 176.519 0.133 0.000 1.218 648 W CA 0.521 57.968 57.345 0.169 0.000 1.245 648 W CB -1.229 28.418 29.460 0.311 0.000 1.126 648 W HN 0.155 nan 8.180 nan 0.000 0.545 649 L N 0.444 121.827 121.223 0.268 0.000 2.217 649 L HA -0.151 4.190 4.340 0.001 0.000 0.211 649 L C 2.541 179.432 176.870 0.034 0.000 1.107 649 L CA 1.594 56.429 54.840 -0.008 0.000 0.783 649 L CB -0.837 41.187 42.059 -0.057 0.000 0.919 649 L HN -0.033 nan 8.230 nan 0.000 0.442 650 S N -0.995 114.759 115.700 0.091 0.000 2.425 650 S HA -0.092 4.379 4.470 0.001 0.000 0.225 650 S C 1.522 176.182 174.600 0.101 0.000 1.024 650 S CA 0.317 58.562 58.200 0.075 0.000 0.951 650 S CB -0.168 63.070 63.200 0.063 0.000 0.796 650 S HN 0.455 nan 8.310 nan 0.000 0.498 651 E N 0.148 120.433 120.200 0.142 0.000 2.502 651 E HA 0.099 4.450 4.350 0.001 0.000 0.194 651 E C 1.155 177.809 176.600 0.090 0.000 1.062 651 E CA 0.028 56.498 56.400 0.117 0.000 0.867 651 E CB -0.238 29.556 29.700 0.156 0.000 0.888 651 E HN 0.578 nan 8.360 nan 0.000 0.510 652 F N 2.347 122.253 119.950 -0.073 0.000 2.026 652 F HA -0.126 4.401 4.527 0.001 0.000 0.296 652 F C -0.932 174.807 175.800 -0.103 0.000 1.133 652 F CA 1.479 59.388 58.000 -0.151 0.000 1.188 652 F CB -1.109 37.725 39.000 -0.277 0.000 0.968 652 F HN -0.022 nan 8.300 nan 0.000 0.476 653 P HA -0.232 nan 4.420 nan 0.000 0.206 653 P C 1.312 178.559 177.300 -0.088 0.000 1.142 653 P CA 2.445 65.548 63.100 0.005 0.000 0.946 653 P CB -0.194 31.540 31.700 0.056 0.000 0.777 654 D N -1.138 119.234 120.400 -0.046 0.000 2.244 654 D HA -0.196 4.445 4.640 0.001 0.000 0.197 654 D C 1.867 178.107 176.300 -0.099 0.000 1.006 654 D CA 1.181 55.148 54.000 -0.054 0.000 0.888 654 D CB -0.512 40.273 40.800 -0.026 0.000 0.912 654 D HN 0.041 nan 8.370 nan 0.000 0.452 655 L N 0.958 122.088 121.223 -0.155 0.000 2.056 655 L HA -0.116 4.224 4.340 0.001 0.000 0.207 655 L C 2.268 178.983 176.870 -0.257 0.000 1.078 655 L CA 1.533 56.251 54.840 -0.204 0.000 0.749 655 L CB -0.415 41.490 42.059 -0.257 0.000 0.901 655 L HN -0.029 nan 8.230 nan 0.000 0.433 656 E N -1.057 118.932 120.200 -0.351 0.000 2.274 656 E HA -0.208 4.143 4.350 0.001 0.000 0.194 656 E C 1.346 177.854 176.600 -0.154 0.000 0.996 656 E CA 1.091 57.311 56.400 -0.301 0.000 0.840 656 E CB 0.117 29.612 29.700 -0.341 0.000 0.772 656 E HN 0.523 nan 8.360 nan 0.000 0.491 657 D N 0.277 120.605 120.400 -0.120 0.000 2.137 657 D HA -0.067 4.574 4.640 0.001 0.000 0.202 657 D C 1.520 177.781 176.300 -0.065 0.000 0.970 657 D CA 0.944 54.901 54.000 -0.071 0.000 0.837 657 D CB 0.153 40.922 40.800 -0.052 0.000 0.981 657 D HN 0.059 nan 8.370 nan 0.000 0.475 658 K N 0.033 120.389 120.400 -0.074 0.000 2.280 658 K HA -0.024 4.296 4.320 0.001 0.000 0.202 658 K C 1.810 178.372 176.600 -0.063 0.000 1.047 658 K CA 0.495 56.746 56.287 -0.060 0.000 0.942 658 K CB 0.093 32.557 32.500 -0.060 0.000 0.739 658 K HN 0.211 nan 8.250 nan 0.000 0.457 659 L N 0.400 121.574 121.223 -0.082 0.000 2.162 659 L HA -0.079 4.262 4.340 0.001 0.000 0.205 659 L C 2.321 179.157 176.870 -0.057 0.000 1.086 659 L CA 0.694 55.488 54.840 -0.077 0.000 0.778 659 L CB -0.110 41.885 42.059 -0.106 0.000 0.928 659 L HN -0.003 nan 8.230 nan 0.000 0.446 660 K N 0.999 121.367 120.400 -0.054 0.000 2.211 660 K HA -0.137 4.183 4.320 0.001 0.000 0.203 660 K C 1.766 178.351 176.600 -0.026 0.000 1.050 660 K CA 1.438 57.705 56.287 -0.034 0.000 0.945 660 K CB 0.022 32.504 32.500 -0.029 0.000 0.732 660 K HN 0.113 nan 8.250 nan 0.000 0.451 661 K N -0.001 120.381 120.400 -0.030 0.000 2.418 661 K HA -0.023 4.298 4.320 0.001 0.000 0.195 661 K C 0.472 177.058 176.600 -0.022 0.000 1.035 661 K CA 0.654 56.927 56.287 -0.023 0.000 1.003 661 K CB 0.192 32.678 32.500 -0.024 0.000 0.793 661 K HN 0.073 nan 8.250 nan 0.000 0.494 662 D N 1.809 122.193 120.400 -0.027 0.000 2.676 662 D HA -0.009 4.632 4.640 0.001 0.000 0.239 662 D C -0.743 175.545 176.300 -0.021 0.000 1.213 662 D CA 0.044 54.029 54.000 -0.026 0.000 0.835 662 D CB -0.595 40.185 40.800 -0.033 0.000 1.009 662 D HN 0.072 nan 8.370 nan 0.000 0.479 663 N N 1.186 119.876 118.700 -0.016 0.000 2.681 663 N HA -0.210 4.531 4.740 0.001 0.000 0.259 663 N C -0.784 174.721 175.510 -0.007 0.000 1.066 663 N CA 0.752 53.796 53.050 -0.010 0.000 0.717 663 N CB -0.983 37.498 38.487 -0.009 0.000 0.885 663 N HN 0.485 nan 8.380 nan 0.000 0.547 664 K N -0.171 120.225 120.400 -0.006 0.000 2.498 664 K HA 0.363 4.684 4.320 0.001 0.000 0.254 664 K C 0.291 176.899 176.600 0.013 0.000 0.933 664 K CA -0.760 55.528 56.287 0.002 0.000 0.806 664 K CB 1.732 34.225 32.500 -0.012 0.000 1.301 664 K HN 0.218 nan 8.250 nan 0.000 0.432 665 T N -0.886 113.689 114.554 0.034 0.000 2.856 665 T HA 0.113 4.464 4.350 0.001 0.000 0.306 665 T C 1.682 176.418 174.700 0.059 0.000 1.062 665 T CA -0.691 61.438 62.100 0.049 0.000 1.083 665 T CB 0.360 69.272 68.868 0.073 0.000 0.984 665 T HN 0.373 nan 8.240 nan 0.000 0.542 666 I N 0.324 120.928 120.570 0.056 0.000 2.300 666 I HA -0.176 3.995 4.170 0.001 0.000 0.252 666 I C 1.997 178.168 176.117 0.090 0.000 1.119 666 I CA 1.837 63.167 61.300 0.051 0.000 1.384 666 I CB -1.395 36.625 38.000 0.032 0.000 1.062 666 I HN 0.809 nan 8.210 nan 0.000 0.426 667 Y N 1.822 122.125 120.300 0.005 0.000 2.206 667 Y HA -0.136 4.415 4.550 0.001 0.000 0.292 667 Y C 2.528 178.453 175.900 0.042 0.000 1.123 667 Y CA 1.481 59.598 58.100 0.027 0.000 1.142 667 Y CB -0.121 38.334 38.460 -0.008 0.000 1.006 667 Y HN 0.199 nan 8.280 nan 0.000 0.518 668 E N 0.309 120.555 120.200 0.077 0.000 2.085 668 E HA -0.257 4.094 4.350 0.001 0.000 0.194 668 E C 2.323 178.867 176.600 -0.093 0.000 0.994 668 E CA 1.123 57.514 56.400 -0.016 0.000 0.801 668 E CB -0.355 29.369 29.700 0.040 0.000 0.743 668 E HN 0.574 nan 8.360 nan 0.000 0.453 669 A N 1.230 124.017 122.820 -0.054 0.000 1.845 669 A HA -0.259 4.062 4.320 0.001 0.000 0.215 669 A C 2.013 179.539 177.584 -0.097 0.000 1.195 669 A CA 2.037 54.032 52.037 -0.070 0.000 0.616 669 A CB -0.957 18.019 19.000 -0.040 0.000 0.832 669 A HN 0.315 nan 8.150 nan 0.000 0.443 670 H N -0.190 118.778 119.070 -0.169 0.000 2.353 670 H HA -0.121 4.436 4.556 0.001 0.000 0.298 670 H C 2.480 177.688 175.328 -0.201 0.000 1.103 670 H CA 2.068 58.021 56.048 -0.157 0.000 1.293 670 H CB -0.172 29.511 29.762 -0.131 0.000 1.372 670 H HN 0.450 nan 8.280 nan 0.000 0.501 671 S N -0.624 114.877 115.700 -0.333 0.000 2.344 671 S HA -0.213 4.258 4.470 0.001 0.000 0.217 671 S C 2.196 176.676 174.600 -0.200 0.000 1.033 671 S CA 1.601 59.574 58.200 -0.378 0.000 1.017 671 S CB -0.414 62.433 63.200 -0.588 0.000 0.941 671 S HN 0.576 nan 8.310 nan 0.000 0.430 672 E N 0.719 120.819 120.200 -0.166 0.000 2.070 672 E HA -0.164 4.186 4.350 0.001 0.000 0.197 672 E C 2.296 178.828 176.600 -0.113 0.000 1.004 672 E CA 1.707 58.041 56.400 -0.110 0.000 0.805 672 E CB -1.175 28.465 29.700 -0.101 0.000 0.744 672 E HN 0.556 nan 8.360 nan 0.000 0.451 673 C N -0.250 118.946 119.300 -0.174 0.000 2.418 673 C HA -0.105 4.355 4.460 0.001 0.000 0.280 673 C C 2.672 177.615 174.990 -0.079 0.000 1.223 673 C CA 1.166 60.043 59.018 -0.235 0.000 1.736 673 C CB -1.354 26.104 27.740 -0.470 0.000 2.056 673 C HN 0.595 nan 8.230 nan 0.000 0.459 674 L N 0.286 121.494 121.223 -0.025 0.000 2.189 674 L HA -0.174 4.167 4.340 0.001 0.000 0.214 674 L C 2.587 179.488 176.870 0.053 0.000 1.097 674 L CA 2.090 57.009 54.840 0.131 0.000 0.764 674 L CB -0.602 41.453 42.059 -0.007 0.000 0.900 674 L HN 0.568 nan 8.230 nan 0.000 0.436 675 T N -1.733 112.831 114.554 0.017 0.000 2.770 675 T HA -0.173 4.178 4.350 0.001 0.000 0.263 675 T C 1.795 176.474 174.700 -0.036 0.000 1.039 675 T CA 0.883 62.971 62.100 -0.020 0.000 1.142 675 T CB -0.134 68.779 68.868 0.076 0.000 0.868 675 T HN 0.265 nan 8.240 nan 0.000 0.435 676 E N 0.902 121.119 120.200 0.027 0.000 2.085 676 E HA -0.151 4.199 4.350 0.001 0.000 0.194 676 E C 1.974 178.664 176.600 0.149 0.000 0.994 676 E CA 1.164 57.625 56.400 0.101 0.000 0.801 676 E CB -0.352 29.386 29.700 0.063 0.000 0.743 676 E HN 0.495 nan 8.360 nan 0.000 0.453 677 F N 1.219 121.152 119.950 -0.029 0.000 2.134 677 F HA -0.183 4.345 4.527 0.002 0.000 0.299 677 F C 2.140 177.903 175.800 -0.061 0.000 1.097 677 F CA 1.108 59.083 58.000 -0.042 0.000 1.264 677 F CB -0.207 38.866 39.000 0.120 0.000 1.001 677 F HN -0.017 nan 8.300 nan 0.000 0.479 678 I N 0.792 121.194 120.570 -0.279 0.000 2.315 678 I HA -0.208 3.963 4.170 0.001 0.000 0.248 678 I C 2.159 178.150 176.117 -0.211 0.000 1.117 678 I CA 1.386 62.387 61.300 -0.498 0.000 1.404 678 I CB -1.406 35.986 38.000 -1.014 0.000 1.071 678 I HN 0.322 nan 8.210 nan 0.000 0.419 679 E N 0.092 120.251 120.200 -0.069 0.000 2.158 679 E HA -0.144 4.207 4.350 0.001 0.000 0.191 679 E C 2.281 179.000 176.600 0.199 0.000 0.982 679 E CA 0.352 56.854 56.400 0.169 0.000 0.823 679 E CB -0.073 29.788 29.700 0.269 0.000 0.766 679 E HN 0.334 nan 8.360 nan 0.000 0.468 680 R N 0.228 120.749 120.500 0.036 0.000 2.090 680 R HA -0.095 4.246 4.340 0.001 0.000 0.228 680 R C 2.028 178.153 176.300 -0.292 0.000 1.110 680 R CA 0.841 56.652 56.100 -0.481 0.000 0.973 680 R CB -0.114 29.758 30.300 -0.713 0.000 0.869 680 R HN 0.177 nan 8.270 nan 0.000 0.440 681 F N 0.873 120.634 119.950 -0.316 0.000 2.234 681 F HA -0.069 4.459 4.527 0.001 0.000 0.296 681 F C 2.008 177.840 175.800 0.054 0.000 1.089 681 F CA 1.434 59.407 58.000 -0.045 0.000 1.343 681 F CB -0.194 38.597 39.000 -0.348 0.000 1.040 681 F HN -0.107 nan 8.300 nan 0.000 0.498 682 T N -0.001 114.579 114.554 0.044 0.000 2.737 682 T HA -0.142 4.209 4.350 0.001 0.000 0.265 682 T C 2.163 176.743 174.700 -0.200 0.000 1.038 682 T CA 1.724 63.819 62.100 -0.007 0.000 1.144 682 T CB -0.634 68.332 68.868 0.163 0.000 0.866 682 T HN 0.097 nan 8.240 nan 0.000 0.434 683 V N 1.087 120.857 119.914 -0.240 0.000 2.490 683 V HA -0.096 4.024 4.120 0.001 0.000 0.250 683 V C 1.995 177.987 176.094 -0.169 0.000 1.061 683 V CA 1.419 63.425 62.300 -0.490 0.000 1.064 683 V CB -0.715 30.927 31.823 -0.303 0.000 0.670 683 V HN 0.421 nan 8.190 nan 0.000 0.461 684 F N 1.017 120.819 119.950 -0.248 0.000 2.163 684 F HA -0.091 4.436 4.527 0.001 0.000 0.297 684 F C 2.601 178.285 175.800 -0.194 0.000 1.094 684 F CA 1.684 59.588 58.000 -0.161 0.000 1.290 684 F CB -0.489 38.486 39.000 -0.042 0.000 1.017 684 F HN 0.088 nan 8.300 nan 0.000 0.483 685 S N -0.129 115.281 115.700 -0.484 0.000 2.547 685 S HA -0.196 4.275 4.470 0.001 0.000 0.235 685 S C 1.626 175.978 174.600 -0.413 0.000 0.980 685 S CA 1.188 59.034 58.200 -0.591 0.000 0.941 685 S CB -0.953 61.862 63.200 -0.642 0.000 0.763 685 S HN 0.568 nan 8.310 nan 0.000 0.532 686 N N -0.694 117.794 118.700 -0.353 0.000 2.398 686 N HA 0.209 4.950 4.740 0.001 0.000 0.188 686 N C 0.485 175.651 175.510 -0.573 0.000 1.122 686 N CA 0.499 53.304 53.050 -0.408 0.000 0.866 686 N CB -0.019 38.147 38.487 -0.534 0.000 0.970 686 N HN 0.399 nan 8.380 nan 0.000 0.462 687 F N -0.839 118.894 119.950 -0.362 0.000 2.778 687 F HA 0.398 4.926 4.527 0.001 0.000 0.314 687 F C 0.885 176.509 175.800 -0.293 0.000 1.073 687 F CA -0.474 57.360 58.000 -0.278 0.000 1.218 687 F CB 0.338 39.184 39.000 -0.257 0.000 1.037 687 F HN -0.008 nan 8.300 nan 0.000 0.594 688 I N 0.799 121.197 120.570 -0.285 0.000 3.244 688 I HA 0.209 4.380 4.170 0.001 0.000 0.314 688 I C -0.185 175.804 176.117 -0.214 0.000 1.043 688 I CA -0.253 60.867 61.300 -0.298 0.000 1.099 688 I CB 0.978 38.639 38.000 -0.564 0.000 1.449 688 I HN -0.001 nan 8.210 nan 0.000 0.625 689 N N 3.226 121.832 118.700 -0.157 0.000 3.271 689 N HA 0.260 5.001 4.740 0.001 0.000 0.303 689 N C -0.123 175.319 175.510 -0.113 0.000 1.415 689 N CA -0.121 52.861 53.050 -0.113 0.000 1.159 689 N CB 0.766 39.212 38.487 -0.068 0.000 1.432 689 N HN 0.665 nan 8.380 nan 0.000 0.521 695 N N 2.114 120.790 118.700 -0.040 0.000 2.116 695 N HA 0.040 4.780 4.740 0.001 0.000 0.230 695 N C -0.230 175.265 175.510 -0.025 0.000 1.326 695 N CA -0.326 52.706 53.050 -0.031 0.000 0.867 695 N CB 0.379 38.851 38.487 -0.024 0.000 1.174 695 N HN 0.511 nan 8.380 nan 0.000 0.506 696 N N 1.703 120.389 118.700 -0.025 0.000 2.420 696 N HA 0.092 4.832 4.740 0.001 0.000 0.249 696 N C 0.240 175.738 175.510 -0.019 0.000 1.033 696 N CA 0.097 53.136 53.050 -0.017 0.000 0.944 696 N CB 1.083 39.567 38.487 -0.004 0.000 1.113 696 N HN 0.224 nan 8.380 nan 0.000 0.502 697 E N 2.454 122.644 120.200 -0.017 0.000 2.026 697 E HA -0.336 4.015 4.350 0.001 0.000 0.206 697 E C 1.284 177.877 176.600 -0.012 0.000 1.028 697 E CA 1.630 58.022 56.400 -0.013 0.000 0.845 697 E CB -0.048 29.645 29.700 -0.013 0.000 0.772 697 E HN 0.729 nan 8.360 nan 0.000 0.462 698 Q N 0.529 120.314 119.800 -0.026 0.000 2.173 698 Q HA -0.242 4.098 4.340 0.001 0.000 0.208 698 Q C 2.328 178.304 176.000 -0.040 0.000 0.989 698 Q CA 1.361 57.133 55.803 -0.052 0.000 0.872 698 Q CB -0.129 28.558 28.738 -0.085 0.000 0.909 698 Q HN 0.195 nan 8.270 nan 0.000 0.420 699 L N 0.423 121.645 121.223 -0.002 0.000 2.017 699 L HA -0.211 4.130 4.340 0.001 0.000 0.208 699 L C 2.126 179.116 176.870 0.199 0.000 1.073 699 L CA 1.527 56.418 54.840 0.086 0.000 0.745 699 L CB -0.564 41.516 42.059 0.035 0.000 0.894 699 L HN 0.317 nan 8.230 nan 0.000 0.432 700 I N 0.014 120.628 120.570 0.073 0.000 2.099 700 I HA -0.328 3.843 4.170 0.001 0.000 0.239 700 I C 2.720 178.927 176.117 0.151 0.000 1.066 700 I CA 1.629 62.974 61.300 0.074 0.000 1.324 700 I CB -1.778 36.225 38.000 0.005 0.000 1.037 700 I HN 0.382 nan 8.210 nan 0.000 0.401 701 A N 0.863 123.727 122.820 0.074 0.000 1.915 701 A HA -0.277 4.044 4.320 0.001 0.000 0.220 701 A C 2.307 179.930 177.584 0.064 0.000 1.198 701 A CA 2.230 54.298 52.037 0.053 0.000 0.647 701 A CB -0.704 18.299 19.000 0.004 0.000 0.825 701 A HN 0.449 nan 8.150 nan 0.000 0.456 702 K N -2.124 118.298 120.400 0.037 0.000 2.366 702 K HA 0.051 4.372 4.320 0.001 0.000 0.198 702 K C 1.539 178.186 176.600 0.078 0.000 1.044 702 K CA 0.734 57.011 56.287 -0.016 0.000 0.973 702 K CB -0.185 32.185 32.500 -0.217 0.000 0.767 702 K HN 0.483 nan 8.250 nan 0.000 0.475 703 F N 1.519 121.493 119.950 0.039 0.000 2.084 703 F HA -0.123 4.405 4.527 0.001 0.000 0.296 703 F C 1.974 177.843 175.800 0.115 0.000 1.111 703 F CA 1.192 59.250 58.000 0.097 0.000 1.224 703 F CB -0.258 38.811 39.000 0.115 0.000 0.991 703 F HN -0.116 nan 8.300 nan 0.000 0.471 704 L N -0.295 121.097 121.223 0.281 0.000 2.043 704 L HA -0.280 4.061 4.340 0.001 0.000 0.212 704 L C 2.340 179.284 176.870 0.124 0.000 1.075 704 L CA 1.664 56.615 54.840 0.185 0.000 0.752 704 L CB -0.854 41.288 42.059 0.137 0.000 0.891 704 L HN 0.220 nan 8.230 nan 0.000 0.432 705 E N -0.337 119.926 120.200 0.105 0.000 2.070 705 E HA -0.281 4.070 4.350 0.001 0.000 0.197 705 E C 2.053 178.690 176.600 0.063 0.000 1.004 705 E CA 1.629 58.080 56.400 0.084 0.000 0.805 705 E CB -0.224 29.525 29.700 0.081 0.000 0.744 705 E HN 0.384 nan 8.360 nan 0.000 0.451 706 F N 1.439 121.312 119.950 -0.128 0.000 2.293 706 F HA -0.168 4.360 4.527 0.001 0.000 0.300 706 F C 1.896 177.568 175.800 -0.213 0.000 1.086 706 F CA 0.691 58.555 58.000 -0.228 0.000 1.375 706 F CB 0.054 38.805 39.000 -0.414 0.000 1.045 706 F HN -0.055 nan 8.300 nan 0.000 0.516 707 I N 0.608 121.109 120.570 -0.116 0.000 2.099 707 I HA -0.343 3.827 4.170 0.001 0.000 0.239 707 I C 2.084 178.095 176.117 -0.176 0.000 1.066 707 I CA 1.367 62.596 61.300 -0.120 0.000 1.324 707 I CB -1.598 36.443 38.000 0.070 0.000 1.037 707 I HN 0.191 nan 8.210 nan 0.000 0.401 708 N N 1.231 119.882 118.700 -0.082 0.000 2.069 708 N HA -0.157 4.584 4.740 0.001 0.000 0.191 708 N C 2.043 177.447 175.510 -0.177 0.000 1.031 708 N CA 1.160 54.169 53.050 -0.068 0.000 0.852 708 N CB -0.532 37.965 38.487 0.017 0.000 1.018 708 N HN 0.368 nan 8.380 nan 0.000 0.423 709 L N 0.653 121.749 121.223 -0.213 0.000 2.131 709 L HA -0.131 4.210 4.340 0.001 0.000 0.210 709 L C 2.090 178.734 176.870 -0.376 0.000 1.092 709 L CA 1.072 55.769 54.840 -0.239 0.000 0.759 709 L CB -0.695 41.224 42.059 -0.234 0.000 0.903 709 L HN 0.191 nan 8.230 nan 0.000 0.435 710 T N -1.295 112.935 114.554 -0.541 0.000 2.851 710 T HA -0.129 4.222 4.350 0.001 0.000 0.262 710 T C 1.974 176.396 174.700 -0.464 0.000 1.043 710 T CA 1.724 63.501 62.100 -0.539 0.000 1.140 710 T CB -0.257 68.234 68.868 -0.629 0.000 0.872 710 T HN 0.545 nan 8.240 nan 0.000 0.446 711 T N 1.646 115.911 114.554 -0.481 0.000 2.746 711 T HA -0.145 4.206 4.350 0.001 0.000 0.267 711 T C 2.254 176.486 174.700 -0.780 0.000 1.039 711 T CA 1.647 63.288 62.100 -0.765 0.000 1.142 711 T CB -0.808 67.656 68.868 -0.673 0.000 0.866 711 T HN 0.458 nan 8.240 nan 0.000 0.444 712 S N 1.991 117.388 115.700 -0.506 0.000 2.469 712 S HA -0.128 4.343 4.470 0.001 0.000 0.238 712 S C 2.085 176.507 174.600 -0.297 0.000 0.998 712 S CA 1.376 59.352 58.200 -0.374 0.000 0.957 712 S CB -1.347 61.705 63.200 -0.247 0.000 0.764 712 S HN 0.853 nan 8.310 nan 0.000 0.514 713 T N -3.454 110.911 114.554 -0.316 0.000 3.100 713 T HA 0.488 4.839 4.350 0.001 0.000 0.253 713 T C 1.689 176.266 174.700 -0.206 0.000 1.118 713 T CA 0.743 62.716 62.100 -0.212 0.000 1.058 713 T CB -0.279 68.478 68.868 -0.186 0.000 0.953 713 T HN 1.168 nan 8.240 nan 0.000 0.515 714 G N 1.824 110.404 108.800 -0.367 0.000 2.199 714 G HA2 -0.279 3.682 3.960 0.001 0.000 0.254 714 G HA3 -0.279 3.682 3.960 0.001 0.000 0.254 714 G C 0.278 175.049 174.900 -0.214 0.000 0.982 714 G CA 0.034 44.965 45.100 -0.282 0.000 0.632 714 G HN 0.653 nan 8.290 nan 0.000 0.529 715 N N 0.857 119.409 118.700 -0.246 0.000 3.050 715 N HA 0.307 5.048 4.740 0.001 0.000 0.289 715 N C 1.187 176.633 175.510 -0.106 0.000 1.209 715 N CA -0.303 52.694 53.050 -0.088 0.000 1.154 715 N CB -0.550 37.896 38.487 -0.068 0.000 1.444 715 N HN 0.243 nan 8.380 nan 0.000 0.529 716 F N 0.510 120.461 119.950 0.002 0.000 2.333 716 F HA -0.083 4.444 4.527 0.001 0.000 0.300 716 F C 2.265 178.108 175.800 0.072 0.000 1.083 716 F CA 0.681 58.703 58.000 0.038 0.000 1.395 716 F CB 0.088 39.122 39.000 0.057 0.000 1.056 716 F HN 0.426 nan 8.300 nan 0.000 0.529 717 E N 0.501 120.841 120.200 0.234 0.000 2.047 717 E HA -0.209 4.141 4.350 0.001 0.000 0.191 717 E C 2.145 178.849 176.600 0.174 0.000 0.987 717 E CA 0.860 57.366 56.400 0.177 0.000 0.799 717 E CB -0.227 29.553 29.700 0.133 0.000 0.752 717 E HN 0.298 nan 8.360 nan 0.000 0.449 718 L N 0.410 121.735 121.223 0.170 0.000 2.201 718 L HA -0.004 4.336 4.340 0.001 0.000 0.212 718 L C 2.023 179.117 176.870 0.374 0.000 1.105 718 L CA 1.816 56.812 54.840 0.260 0.000 0.775 718 L CB -0.406 41.796 42.059 0.238 0.000 0.913 718 L HN 0.176 nan 8.230 nan 0.000 0.440 719 A N -1.480 121.467 122.820 0.213 0.000 1.897 719 A HA -0.134 4.187 4.320 0.001 0.000 0.215 719 A C 2.207 179.965 177.584 0.290 0.000 1.181 719 A CA 1.949 54.104 52.037 0.196 0.000 0.620 719 A CB -1.033 17.996 19.000 0.047 0.000 0.821 719 A HN 0.492 nan 8.150 nan 0.000 0.443 720 T N -0.410 114.294 114.554 0.250 0.000 2.777 720 T HA -0.113 4.238 4.350 0.001 0.000 0.266 720 T C 1.810 176.638 174.700 0.212 0.000 1.040 720 T CA 1.501 63.733 62.100 0.220 0.000 1.141 720 T CB -0.253 68.722 68.868 0.179 0.000 0.868 720 T HN 0.482 nan 8.240 nan 0.000 0.444 721 E N 0.909 121.229 120.200 0.201 0.000 2.065 721 E HA -0.118 4.232 4.350 0.001 0.000 0.201 721 E C 1.639 178.298 176.600 0.100 0.000 1.016 721 E CA 1.440 57.899 56.400 0.097 0.000 0.818 721 E CB -0.538 29.171 29.700 0.016 0.000 0.749 721 E HN 0.592 nan 8.360 nan 0.000 0.453 722 F N -0.284 119.803 119.950 0.229 0.000 2.325 722 F HA -0.017 4.511 4.527 0.001 0.000 0.299 722 F C 2.020 177.990 175.800 0.283 0.000 1.090 722 F CA 0.523 58.718 58.000 0.325 0.000 1.392 722 F CB -0.204 39.029 39.000 0.389 0.000 1.053 722 F HN 0.015 nan 8.300 nan 0.000 0.521 723 L N -0.255 121.199 121.223 0.384 0.000 2.046 723 L HA -0.242 4.099 4.340 0.001 0.000 0.208 723 L C 2.234 179.211 176.870 0.178 0.000 1.077 723 L CA 1.029 56.026 54.840 0.261 0.000 0.747 723 L CB -0.717 41.470 42.059 0.213 0.000 0.896 723 L HN 0.134 nan 8.230 nan 0.000 0.432 724 N N 0.130 118.919 118.700 0.147 0.000 2.043 724 N HA -0.178 4.562 4.740 0.001 0.000 0.193 724 N C 2.023 177.572 175.510 0.064 0.000 1.037 724 N CA 1.891 54.994 53.050 0.087 0.000 0.851 724 N CB -0.597 37.928 38.487 0.064 0.000 1.027 724 N HN 0.376 nan 8.380 nan 0.000 0.422 725 S N 0.539 116.284 115.700 0.075 0.000 2.465 725 S HA -0.039 4.431 4.470 0.001 0.000 0.241 725 S C 1.056 175.637 174.600 -0.032 0.000 1.000 725 S CA 0.342 58.560 58.200 0.030 0.000 0.964 725 S CB -0.488 62.754 63.200 0.070 0.000 0.763 725 S HN 0.173 nan 8.310 nan 0.000 0.512 726 L N 2.766 123.990 121.223 0.003 0.000 2.399 726 L HA 0.370 4.711 4.340 0.001 0.000 0.266 726 L C -2.095 174.761 176.870 -0.022 0.000 1.114 726 L CA -2.550 52.260 54.840 -0.051 0.000 0.804 726 L CB 0.427 42.500 42.059 0.023 0.000 1.146 726 L HN 0.028 nan 8.230 nan 0.000 0.451 727 P HA -0.012 nan 4.420 nan 0.000 0.265 727 P C 0.219 177.520 177.300 0.001 0.000 1.222 727 P CA -0.199 62.889 63.100 -0.020 0.000 0.767 727 P CB 0.701 32.384 31.700 -0.027 0.000 0.801 728 S N 1.140 116.845 115.700 0.008 0.000 2.894 728 S HA -0.031 4.439 4.470 0.001 0.000 0.231 728 S C 0.629 175.236 174.600 0.012 0.000 0.971 728 S CA 0.167 58.377 58.200 0.017 0.000 1.005 728 S CB -0.761 62.450 63.200 0.018 0.000 0.799 728 S HN 0.400 nan 8.310 nan 0.000 0.527 729 D N 0.891 121.295 120.400 0.007 0.000 2.392 729 D HA 0.046 4.687 4.640 0.001 0.000 0.206 729 D C 0.224 176.528 176.300 0.007 0.000 1.046 729 D CA 0.032 54.035 54.000 0.004 0.000 0.865 729 D CB -0.103 40.696 40.800 -0.002 0.000 0.969 729 D HN 0.429 nan 8.370 nan 0.000 0.509 730 N N 2.383 121.090 118.700 0.011 0.000 2.422 730 N HA -0.027 4.714 4.740 0.001 0.000 0.264 730 N C 1.256 176.779 175.510 0.022 0.000 1.063 730 N CA 0.079 53.138 53.050 0.015 0.000 0.959 730 N CB 1.701 40.199 38.487 0.018 0.000 1.087 730 N HN 0.098 nan 8.380 nan 0.000 0.483 731 E N 3.343 123.554 120.200 0.019 0.000 2.058 731 E HA -0.241 4.110 4.350 0.001 0.000 0.194 731 E C 0.667 177.283 176.600 0.027 0.000 0.997 731 E CA 1.263 57.675 56.400 0.020 0.000 0.801 731 E CB -0.213 29.496 29.700 0.015 0.000 0.746 731 E HN 0.675 nan 8.360 nan 0.000 0.450 732 E N 0.800 121.019 120.200 0.031 0.000 2.130 732 E HA -0.170 4.180 4.350 0.001 0.000 0.196 732 E C 2.319 178.951 176.600 0.053 0.000 0.998 732 E CA 1.552 57.976 56.400 0.040 0.000 0.806 732 E CB -0.064 29.663 29.700 0.045 0.000 0.738 732 E HN 0.156 nan 8.360 nan 0.000 0.459 733 V N 1.669 121.617 119.914 0.056 0.000 2.427 733 V HA -0.264 3.857 4.120 0.001 0.000 0.248 733 V C 2.373 178.504 176.094 0.061 0.000 1.051 733 V CA 1.840 64.182 62.300 0.069 0.000 1.048 733 V CB -0.481 31.378 31.823 0.059 0.000 0.666 733 V HN 0.244 nan 8.190 nan 0.000 0.456 734 K N 0.211 120.637 120.400 0.044 0.000 1.973 734 K HA -0.205 4.116 4.320 0.001 0.000 0.212 734 K C 2.220 178.841 176.600 0.035 0.000 1.047 734 K CA 2.247 58.556 56.287 0.036 0.000 0.937 734 K CB -0.589 31.925 32.500 0.024 0.000 0.721 734 K HN 0.437 nan 8.250 nan 0.000 0.440 735 T N 1.916 116.486 114.554 0.027 0.000 2.597 735 T HA -0.158 4.193 4.350 0.001 0.000 0.267 735 T C 1.668 176.380 174.700 0.020 0.000 1.053 735 T CA 1.795 63.904 62.100 0.016 0.000 1.165 735 T CB -0.340 68.534 68.868 0.009 0.000 0.863 735 T HN 0.349 nan 8.240 nan 0.000 0.427 736 E N 0.944 121.170 120.200 0.044 0.000 2.160 736 E HA -0.080 4.271 4.350 0.001 0.000 0.195 736 E C 2.189 178.847 176.600 0.096 0.000 0.991 736 E CA 0.917 57.360 56.400 0.071 0.000 0.810 736 E CB -0.239 29.525 29.700 0.107 0.000 0.742 736 E HN 0.479 nan 8.360 nan 0.000 0.466 737 K N 0.323 120.775 120.400 0.086 0.000 2.057 737 K HA -0.087 4.234 4.320 0.001 0.000 0.207 737 K C 2.101 178.746 176.600 0.075 0.000 1.049 737 K CA 1.197 57.539 56.287 0.092 0.000 0.931 737 K CB -0.062 32.482 32.500 0.074 0.000 0.714 737 K HN 0.067 nan 8.250 nan 0.000 0.440 738 A N 1.317 124.164 122.820 0.045 0.000 1.855 738 A HA -0.182 4.139 4.320 0.001 0.000 0.215 738 A C 2.076 179.668 177.584 0.013 0.000 1.191 738 A CA 1.494 53.546 52.037 0.024 0.000 0.613 738 A CB -0.526 18.478 19.000 0.007 0.000 0.829 738 A HN 0.273 nan 8.150 nan 0.000 0.442 739 R N -0.198 120.294 120.500 -0.013 0.000 2.080 739 R HA -0.132 4.208 4.340 0.001 0.000 0.236 739 R C 1.903 178.219 176.300 0.026 0.000 1.137 739 R CA 2.081 58.131 56.100 -0.083 0.000 0.943 739 R CB -0.570 29.596 30.300 -0.222 0.000 0.846 739 R HN 0.270 nan 8.270 nan 0.000 0.431 740 V N 1.590 121.607 119.914 0.171 0.000 2.392 740 V HA -0.259 3.862 4.120 0.001 0.000 0.249 740 V C 2.345 178.569 176.094 0.217 0.000 1.059 740 V CA 1.617 64.143 62.300 0.375 0.000 1.051 740 V CB -0.630 31.413 31.823 0.366 0.000 0.658 740 V HN 0.336 nan 8.190 nan 0.000 0.455 741 L N 0.026 121.319 121.223 0.116 0.000 1.943 741 L HA -0.171 4.170 4.340 0.001 0.000 0.215 741 L C 2.212 179.087 176.870 0.008 0.000 1.074 741 L CA 2.145 57.019 54.840 0.057 0.000 0.759 741 L CB -0.621 41.462 42.059 0.042 0.000 0.888 741 L HN 0.177 nan 8.230 nan 0.000 0.433 742 I N 0.187 120.758 120.570 0.001 0.000 2.151 742 I HA -0.333 3.838 4.170 0.001 0.000 0.243 742 I C 2.649 178.737 176.117 -0.047 0.000 1.080 742 I CA 1.747 63.034 61.300 -0.022 0.000 1.339 742 I CB -1.170 36.816 38.000 -0.023 0.000 1.039 742 I HN 0.383 nan 8.210 nan 0.000 0.409 743 A N 0.036 122.844 122.820 -0.021 0.000 1.948 743 A HA -0.269 4.052 4.320 0.001 0.000 0.220 743 A C 2.494 179.818 177.584 -0.433 0.000 1.177 743 A CA 2.746 54.747 52.037 -0.060 0.000 0.636 743 A CB -0.949 18.264 19.000 0.355 0.000 0.815 743 A HN 0.565 nan 8.150 nan 0.000 0.449 744 S N -0.874 114.560 115.700 -0.443 0.000 2.412 744 S HA 0.339 4.809 4.470 0.001 0.000 0.223 744 S C 1.460 175.939 174.600 -0.202 0.000 1.048 744 S CA 0.478 58.394 58.200 -0.474 0.000 0.954 744 S CB -1.202 61.816 63.200 -0.304 0.000 0.840 744 S HN 0.790 nan 8.310 nan 0.000 0.503 745 G N 0.000 108.733 108.800 -0.111 0.000 5.446 745 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 745 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 745 G CA 0.000 45.064 45.100 -0.059 0.000 0.502 745 G HN 0.000 nan 8.290 nan 0.000 0.925