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 9gac_1_C DATA FIRST_RESID 303 DATA SEQUENCE NKPIVLSTWN FGLHANVEAW KVLSKGGKAL DAVEKGVRLV EDDPTERSVG DATA SEQUENCE YGGRPDRDGR VTLDACIMDE NYNIGSVACM EHIKNPISVA RAVMEKTPHV DATA SEQUENCE MLVGDGALEF ALSQGFKKEN LLTAESEKEW KEWLKXXXXX XXXXXXXHDC DATA SEQUENCE IGMIALDAQG NLSGACTTSG MAYKMHGRVG DSPIIGAGLF VDNEIGAATA DATA SEQUENCE TGHGEEVIRT VGTHLVVELM NQGRTPQQAC KEAVERIVKI VNRRGKNLKD DATA SEQUENCE IQVGFIALNK KGEYGAYCIQ DGFNFAVHDQ KGNRLETPGF AL 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 303 N HA 0.000 nan 4.740 nan 0.000 0.220 303 N C 0.000 175.585 175.510 0.125 0.000 1.280 303 N CA 0.000 53.120 53.050 0.116 0.000 0.885 303 N CB 0.000 38.574 38.487 0.146 0.000 1.341 304 K N 0.614 121.083 120.400 0.115 0.000 2.527 304 K HA 0.693 5.014 4.320 0.003 0.000 0.260 304 K C -3.026 173.638 176.600 0.106 0.000 0.937 304 K CA -1.297 55.055 56.287 0.109 0.000 0.826 304 K CB 2.661 35.198 32.500 0.061 0.000 1.359 304 K HN -0.068 nan 8.250 nan 0.000 0.434 305 P HA 0.295 nan 4.420 nan 0.000 0.274 305 P C -0.786 176.711 177.300 0.328 0.000 1.237 305 P CA -0.466 62.696 63.100 0.103 0.000 0.793 305 P CB 0.984 32.624 31.700 -0.100 0.000 0.977 306 I N 0.280 121.010 120.570 0.265 0.000 2.752 306 I HA 0.371 4.542 4.170 0.003 0.000 0.295 306 I C -1.582 174.640 176.117 0.175 0.000 1.219 306 I CA -1.049 60.399 61.300 0.246 0.000 1.030 306 I CB 2.295 40.381 38.000 0.145 0.000 1.259 306 I HN 0.033 nan 8.210 nan 0.000 0.423 307 V N 6.785 126.787 119.914 0.146 0.000 2.656 307 V HA 0.598 4.720 4.120 0.003 0.000 0.307 307 V C -0.503 175.611 176.094 0.034 0.000 1.051 307 V CA -0.660 61.703 62.300 0.105 0.000 0.893 307 V CB 1.576 33.479 31.823 0.134 0.000 0.999 307 V HN 0.513 nan 8.190 nan 0.000 0.426 308 L N 3.444 124.686 121.223 0.032 0.000 2.381 308 L HA 0.930 5.272 4.340 0.003 0.000 0.268 308 L C -0.128 176.787 176.870 0.076 0.000 0.997 308 L CA -0.401 54.467 54.840 0.047 0.000 0.818 308 L CB 2.280 44.362 42.059 0.038 0.000 1.310 308 L HN 0.897 nan 8.230 nan 0.000 0.416 309 S N -0.813 114.953 115.700 0.112 0.000 2.618 309 S HA 0.629 5.101 4.470 0.003 0.000 0.277 309 S C -0.445 174.256 174.600 0.167 0.000 1.138 309 S CA -0.743 57.523 58.200 0.109 0.000 0.844 309 S CB 1.879 65.112 63.200 0.055 0.000 1.127 309 S HN 0.669 nan 8.310 nan 0.000 0.474 310 T N -0.723 113.956 114.554 0.208 0.000 2.907 310 T HA 0.533 4.884 4.350 0.003 0.000 0.298 310 T C -0.297 174.607 174.700 0.339 0.000 1.017 310 T CA -0.225 62.021 62.100 0.244 0.000 1.118 310 T CB -0.765 68.291 68.868 0.313 0.000 0.948 310 T HN 1.015 nan 8.240 nan 0.000 0.531 311 W N 0.749 122.068 121.300 0.032 0.000 3.078 311 W HA -0.249 4.412 4.660 0.001 0.000 0.319 311 W C 1.329 177.682 176.519 -0.276 0.000 0.167 311 W CA 0.163 57.387 57.345 -0.202 0.000 0.459 311 W CB -0.951 28.274 29.460 -0.392 0.000 2.859 311 W HN 0.836 nan 8.180 nan 0.000 0.416 312 N N 0.174 118.786 118.700 -0.147 0.000 2.166 312 N HA -0.174 4.568 4.740 0.003 0.000 0.186 312 N C 1.406 176.810 175.510 -0.176 0.000 1.019 312 N CA 1.592 54.565 53.050 -0.128 0.000 0.856 312 N CB -0.377 38.108 38.487 -0.002 0.000 0.993 312 N HN 0.375 nan 8.380 nan 0.000 0.426 313 F N 0.813 120.505 119.950 -0.429 0.000 2.583 313 F HA 0.208 4.737 4.527 0.003 0.000 0.297 313 F C 1.931 177.462 175.800 -0.449 0.000 1.131 313 F CA -0.127 57.559 58.000 -0.524 0.000 1.467 313 F CB -1.707 37.184 39.000 -0.182 0.000 1.097 313 F HN -0.196 nan 8.300 nan 0.000 0.586 314 G N 1.186 110.054 108.800 0.113 0.000 2.471 314 G HA2 -0.114 3.847 3.960 0.003 0.000 0.219 314 G HA3 -0.114 3.847 3.960 0.003 0.000 0.219 314 G C 1.771 176.608 174.900 -0.105 0.000 1.125 314 G CA 0.565 45.657 45.100 -0.014 0.000 0.775 314 G HN 0.464 nan 8.290 nan 0.000 0.548 315 L N 0.300 121.397 121.223 -0.209 0.000 2.017 315 L HA -0.088 4.253 4.340 0.003 0.000 0.208 315 L C 2.908 179.766 176.870 -0.021 0.000 1.073 315 L CA 1.190 55.949 54.840 -0.135 0.000 0.745 315 L CB -0.462 41.524 42.059 -0.122 0.000 0.894 315 L HN 0.297 nan 8.230 nan 0.000 0.432 316 H N -0.417 118.676 119.070 0.038 0.000 2.357 316 H HA -0.028 4.530 4.556 0.002 0.000 0.301 316 H C 2.292 177.641 175.328 0.034 0.000 1.082 316 H CA 1.245 57.316 56.048 0.039 0.000 1.342 316 H CB -0.732 29.058 29.762 0.047 0.000 1.389 316 H HN 0.355 nan 8.280 nan 0.000 0.511 317 A N 1.871 124.739 122.820 0.080 0.000 1.902 317 A HA -0.201 4.121 4.320 0.003 0.000 0.217 317 A C 2.231 179.849 177.584 0.058 0.000 1.181 317 A CA 1.588 53.641 52.037 0.027 0.000 0.623 317 A CB -0.422 18.529 19.000 -0.082 0.000 0.818 317 A HN 0.321 nan 8.150 nan 0.000 0.443 318 N N 0.144 118.882 118.700 0.064 0.000 2.205 318 N HA -0.118 4.624 4.740 0.003 0.000 0.186 318 N C 1.566 177.198 175.510 0.204 0.000 1.015 318 N CA 1.431 54.554 53.050 0.121 0.000 0.862 318 N CB -0.540 38.014 38.487 0.111 0.000 0.986 318 N HN 0.264 nan 8.380 nan 0.000 0.429 319 V N 1.617 121.648 119.914 0.194 0.000 2.343 319 V HA -0.169 3.952 4.120 0.003 0.000 0.247 319 V C 2.077 178.280 176.094 0.182 0.000 1.051 319 V CA 1.459 63.892 62.300 0.222 0.000 1.036 319 V CB -0.340 31.582 31.823 0.165 0.000 0.654 319 V HN 0.268 nan 8.190 nan 0.000 0.451 320 E N 0.581 120.858 120.200 0.128 0.000 2.077 320 E HA -0.157 4.194 4.350 0.003 0.000 0.193 320 E C 2.351 179.001 176.600 0.084 0.000 0.989 320 E CA 1.505 57.959 56.400 0.091 0.000 0.800 320 E CB -0.621 29.117 29.700 0.064 0.000 0.746 320 E HN 0.577 nan 8.360 nan 0.000 0.452 321 A N 1.096 123.974 122.820 0.097 0.000 1.969 321 A HA -0.150 4.171 4.320 0.003 0.000 0.218 321 A C 1.984 179.624 177.584 0.094 0.000 1.169 321 A CA 0.861 52.947 52.037 0.080 0.000 0.635 321 A CB -1.032 18.022 19.000 0.091 0.000 0.810 321 A HN 0.449 nan 8.150 nan 0.000 0.445 322 W N 0.861 122.093 121.300 -0.113 0.000 2.519 322 W HA -0.094 4.569 4.660 0.004 0.000 0.266 322 W C 1.591 178.035 176.519 -0.124 0.000 1.253 322 W CA 1.350 58.562 57.345 -0.222 0.000 1.274 322 W CB 0.015 29.193 29.460 -0.470 0.000 1.114 322 W HN 0.359 nan 8.180 nan 0.000 0.596 323 K N -0.283 120.137 120.400 0.033 0.000 2.147 323 K HA -0.170 4.152 4.320 0.003 0.000 0.205 323 K C 1.689 178.220 176.600 -0.115 0.000 1.049 323 K CA 1.470 57.737 56.287 -0.035 0.000 0.936 323 K CB -0.302 32.207 32.500 0.016 0.000 0.722 323 K HN 0.037 nan 8.250 nan 0.000 0.446 324 V N 1.248 121.093 119.914 -0.114 0.000 2.379 324 V HA -0.141 3.980 4.120 0.003 0.000 0.243 324 V C 2.079 178.039 176.094 -0.224 0.000 1.035 324 V CA 1.231 63.453 62.300 -0.129 0.000 1.035 324 V CB -0.289 31.488 31.823 -0.078 0.000 0.673 324 V HN 0.229 nan 8.190 nan 0.000 0.457 325 L N 1.079 122.115 121.223 -0.311 0.000 2.141 325 L HA -0.117 4.225 4.340 0.003 0.000 0.209 325 L C 2.539 179.002 176.870 -0.678 0.000 1.094 325 L CA 1.701 56.273 54.840 -0.447 0.000 0.763 325 L CB -0.612 41.169 42.059 -0.463 0.000 0.908 325 L HN 0.533 nan 8.230 nan 0.000 0.437 326 S N -0.988 114.179 115.700 -0.888 0.000 2.561 326 S HA -0.068 4.404 4.470 0.003 0.000 0.225 326 S C 1.497 175.855 174.600 -0.402 0.000 0.977 326 S CA 0.390 58.085 58.200 -0.842 0.000 0.926 326 S CB -0.134 62.562 63.200 -0.839 0.000 0.769 326 S HN 0.421 nan 8.310 nan 0.000 0.533 327 K N 0.440 120.662 120.400 -0.296 0.000 2.373 327 K HA 0.365 4.686 4.320 0.003 0.000 0.202 327 K C 1.061 177.570 176.600 -0.151 0.000 1.025 327 K CA 0.285 56.465 56.287 -0.178 0.000 1.115 327 K CB 0.495 32.915 32.500 -0.134 0.000 0.858 327 K HN 0.431 nan 8.250 nan 0.000 0.525 328 G N 1.303 109.996 108.800 -0.178 0.000 2.176 328 G HA2 -0.258 3.703 3.960 0.003 0.000 0.253 328 G HA3 -0.258 3.703 3.960 0.003 0.000 0.253 328 G C 0.507 175.340 174.900 -0.111 0.000 0.979 328 G CA -0.128 44.895 45.100 -0.129 0.000 0.641 328 G HN 0.491 nan 8.290 nan 0.000 0.530 329 G N -0.348 108.380 108.800 -0.122 0.000 2.683 329 G HA2 0.465 4.427 3.960 0.003 0.000 0.260 329 G HA3 0.465 4.427 3.960 0.003 0.000 0.260 329 G C 0.252 175.104 174.900 -0.081 0.000 1.238 329 G CA -0.219 44.827 45.100 -0.090 0.000 0.934 329 G HN 0.459 nan 8.290 nan 0.000 0.534 330 K N 0.058 120.423 120.400 -0.058 0.000 2.270 330 K HA 0.325 4.647 4.320 0.003 0.000 0.276 330 K C 1.374 177.947 176.600 -0.045 0.000 1.023 330 K CA 0.110 56.369 56.287 -0.046 0.000 0.955 330 K CB 1.511 33.991 32.500 -0.033 0.000 0.975 330 K HN 0.411 nan 8.250 nan 0.000 0.471 331 A N 3.338 126.134 122.820 -0.039 0.000 1.948 331 A HA -0.202 4.120 4.320 0.003 0.000 0.220 331 A C 1.963 179.534 177.584 -0.022 0.000 1.177 331 A CA 1.458 53.477 52.037 -0.029 0.000 0.636 331 A CB -0.420 18.565 19.000 -0.026 0.000 0.815 331 A HN 0.721 nan 8.150 nan 0.000 0.449 332 L N 0.167 121.376 121.223 -0.023 0.000 2.012 332 L HA -0.208 4.133 4.340 0.003 0.000 0.210 332 L C 1.739 178.605 176.870 -0.007 0.000 1.073 332 L CA 2.590 57.422 54.840 -0.015 0.000 0.748 332 L CB -0.602 41.449 42.059 -0.012 0.000 0.891 332 L HN 0.393 nan 8.230 nan 0.000 0.431 333 D N -0.565 119.828 120.400 -0.012 0.000 2.149 333 D HA -0.098 4.543 4.640 0.003 0.000 0.201 333 D C 2.156 178.451 176.300 -0.009 0.000 0.972 333 D CA 1.345 55.339 54.000 -0.009 0.000 0.835 333 D CB -0.077 40.713 40.800 -0.018 0.000 0.966 333 D HN 0.490 nan 8.370 nan 0.000 0.476 334 A N 1.224 124.034 122.820 -0.017 0.000 1.877 334 A HA -0.162 4.159 4.320 0.003 0.000 0.216 334 A C 2.531 180.120 177.584 0.008 0.000 1.186 334 A CA 2.223 54.255 52.037 -0.009 0.000 0.620 334 A CB -0.910 18.080 19.000 -0.017 0.000 0.822 334 A HN 0.233 nan 8.150 nan 0.000 0.443 335 V N -1.862 118.056 119.914 0.006 0.000 2.427 335 V HA -0.201 3.921 4.120 0.003 0.000 0.248 335 V C 2.148 178.247 176.094 0.009 0.000 1.051 335 V CA 2.379 64.684 62.300 0.010 0.000 1.048 335 V CB -0.909 30.918 31.823 0.006 0.000 0.666 335 V HN 0.671 nan 8.190 nan 0.000 0.456 336 E N 0.875 121.082 120.200 0.011 0.000 2.047 336 E HA -0.223 4.128 4.350 0.003 0.000 0.191 336 E C 2.251 178.861 176.600 0.018 0.000 0.987 336 E CA 1.454 57.865 56.400 0.018 0.000 0.799 336 E CB -0.094 29.622 29.700 0.027 0.000 0.752 336 E HN 0.668 nan 8.360 nan 0.000 0.449 337 K N -0.033 120.376 120.400 0.015 0.000 2.057 337 K HA -0.109 4.213 4.320 0.003 0.000 0.207 337 K C 2.237 178.846 176.600 0.016 0.000 1.049 337 K CA 1.141 57.437 56.287 0.016 0.000 0.931 337 K CB -0.418 32.091 32.500 0.014 0.000 0.714 337 K HN 0.217 nan 8.250 nan 0.000 0.440 338 G N 1.788 110.596 108.800 0.015 0.000 2.433 338 G HA2 -0.242 3.719 3.960 0.003 0.000 0.216 338 G HA3 -0.242 3.719 3.960 0.003 0.000 0.216 338 G C 1.688 176.576 174.900 -0.020 0.000 1.186 338 G CA 1.372 46.478 45.100 0.010 0.000 0.779 338 G HN 0.281 nan 8.290 nan 0.000 0.543 339 V N -1.384 118.513 119.914 -0.028 0.000 2.788 339 V HA 0.153 4.275 4.120 0.003 0.000 0.251 339 V C 2.465 178.534 176.094 -0.042 0.000 1.068 339 V CA 1.414 63.677 62.300 -0.062 0.000 1.090 339 V CB -0.481 31.313 31.823 -0.048 0.000 0.710 339 V HN 0.287 nan 8.190 nan 0.000 0.467 340 R N -0.067 120.429 120.500 -0.006 0.000 2.159 340 R HA -0.078 4.264 4.340 0.003 0.000 0.237 340 R C 2.242 178.551 176.300 0.016 0.000 1.131 340 R CA 1.755 57.863 56.100 0.014 0.000 0.982 340 R CB -0.640 29.678 30.300 0.029 0.000 0.868 340 R HN 0.558 nan 8.270 nan 0.000 0.453 341 L N 0.543 121.770 121.223 0.008 0.000 2.042 341 L HA -0.182 4.159 4.340 0.003 0.000 0.210 341 L C 1.962 178.844 176.870 0.019 0.000 1.076 341 L CA 1.623 56.475 54.840 0.021 0.000 0.749 341 L CB -0.086 41.989 42.059 0.027 0.000 0.893 341 L HN -0.089 nan 8.230 nan 0.000 0.432 342 V N -0.765 119.129 119.914 -0.033 0.000 2.535 342 V HA -0.148 3.973 4.120 0.003 0.000 0.246 342 V C 2.363 178.461 176.094 0.006 0.000 1.045 342 V CA 1.496 63.764 62.300 -0.054 0.000 1.058 342 V CB -0.477 31.174 31.823 -0.285 0.000 0.689 342 V HN 0.448 nan 8.190 nan 0.000 0.461 343 E N 0.267 120.472 120.200 0.007 0.000 2.118 343 E HA -0.265 4.087 4.350 0.003 0.000 0.195 343 E C 1.786 178.451 176.600 0.108 0.000 0.992 343 E CA 1.556 57.986 56.400 0.050 0.000 0.804 343 E CB -0.167 29.557 29.700 0.039 0.000 0.741 343 E HN 0.569 nan 8.360 nan 0.000 0.458 344 D N 0.757 121.217 120.400 0.099 0.000 2.219 344 D HA -0.088 4.553 4.640 0.003 0.000 0.205 344 D C 0.373 176.802 176.300 0.214 0.000 0.970 344 D CA 0.759 54.846 54.000 0.144 0.000 0.851 344 D CB -0.195 40.660 40.800 0.091 0.000 0.943 344 D HN 0.027 nan 8.370 nan 0.000 0.488 345 D N 0.427 120.911 120.400 0.141 0.000 2.336 345 D HA 0.039 4.681 4.640 0.003 0.000 0.249 345 D C -1.540 174.768 176.300 0.013 0.000 1.213 345 D CA -2.042 52.018 54.000 0.100 0.000 0.870 345 D CB 1.655 42.505 40.800 0.083 0.000 1.076 345 D HN -0.019 nan 8.370 nan 0.000 0.483 346 P HA -0.125 nan 4.420 nan 0.000 0.222 346 P C 0.984 178.159 177.300 -0.209 0.000 1.147 346 P CA 1.000 63.849 63.100 -0.418 0.000 0.790 346 P CB -0.061 31.293 31.700 -0.577 0.000 0.780 347 T N -3.791 110.713 114.554 -0.084 0.000 3.148 347 T HA 0.030 4.381 4.350 0.003 0.000 0.253 347 T C 0.600 175.297 174.700 -0.004 0.000 1.134 347 T CA 0.063 62.138 62.100 -0.042 0.000 1.051 347 T CB -0.462 68.400 68.868 -0.009 0.000 0.959 347 T HN -0.041 nan 8.240 nan 0.000 0.525 348 E N 1.229 121.440 120.200 0.018 0.000 2.092 348 E HA 0.333 4.684 4.350 0.003 0.000 0.271 348 E C 0.757 177.373 176.600 0.027 0.000 0.919 348 E CA -0.855 55.595 56.400 0.083 0.000 0.760 348 E CB 0.664 30.480 29.700 0.194 0.000 1.106 348 E HN -0.015 nan 8.360 nan 0.000 0.408 349 R N 2.383 122.881 120.500 -0.004 0.000 2.300 349 R HA 0.090 4.432 4.340 0.003 0.000 0.199 349 R C 0.824 177.086 176.300 -0.064 0.000 0.920 349 R CA 0.726 56.794 56.100 -0.054 0.000 1.046 349 R CB 0.028 30.284 30.300 -0.073 0.000 0.984 349 R HN 0.519 nan 8.270 nan 0.000 0.493 350 S N -1.289 114.398 115.700 -0.021 0.000 2.578 350 S HA 0.246 4.717 4.470 0.003 0.000 0.231 350 S C 0.366 174.982 174.600 0.027 0.000 0.994 350 S CA -0.460 57.725 58.200 -0.024 0.000 0.956 350 S CB 0.578 63.758 63.200 -0.032 0.000 0.870 350 S HN -0.123 nan 8.310 nan 0.000 0.494 351 V N 1.144 121.088 119.914 0.050 0.000 2.733 351 V HA 0.738 4.860 4.120 0.003 0.000 0.306 351 V C 0.982 177.100 176.094 0.040 0.000 1.084 351 V CA -0.137 62.192 62.300 0.048 0.000 0.905 351 V CB 0.754 32.613 31.823 0.061 0.000 1.010 351 V HN 0.607 nan 8.190 nan 0.000 0.424 352 G N 3.473 112.295 108.800 0.036 0.000 2.596 352 G HA2 -0.328 3.634 3.960 0.003 0.000 0.295 352 G HA3 -0.328 3.634 3.960 0.003 0.000 0.295 352 G C -0.196 174.774 174.900 0.116 0.000 1.240 352 G CA 0.796 45.938 45.100 0.070 0.000 0.985 352 G HN 1.408 nan 8.290 nan 0.000 0.555 353 Y N 2.889 123.190 120.300 0.003 0.000 2.632 353 Y HA 0.369 4.921 4.550 0.003 0.000 0.329 353 Y C 1.597 177.502 175.900 0.008 0.000 1.174 353 Y CA 0.873 58.977 58.100 0.007 0.000 1.469 353 Y CB 0.331 38.801 38.460 0.017 0.000 1.242 353 Y HN 2.236 nan 8.280 nan 0.000 0.540 354 G N 3.283 111.968 108.800 -0.191 0.000 2.175 354 G HA2 -0.229 3.733 3.960 0.003 0.000 0.244 354 G HA3 -0.229 3.733 3.960 0.003 0.000 0.244 354 G C 0.601 175.434 174.900 -0.111 0.000 0.982 354 G CA -0.004 44.947 45.100 -0.248 0.000 0.641 354 G HN 1.286 nan 8.290 nan 0.000 0.527 355 G N 0.134 108.897 108.800 -0.062 0.000 2.432 355 G HA2 0.440 4.402 3.960 0.003 0.000 0.239 355 G HA3 0.440 4.402 3.960 0.003 0.000 0.239 355 G C 0.395 175.228 174.900 -0.112 0.000 1.291 355 G CA -0.191 44.864 45.100 -0.075 0.000 0.863 355 G HN 0.579 nan 8.290 nan 0.000 0.560 356 R N 3.026 123.427 120.500 -0.166 0.000 2.537 356 R HA 0.150 4.492 4.340 0.003 0.000 0.280 356 R C -1.805 174.326 176.300 -0.283 0.000 1.058 356 R CA -0.935 55.023 56.100 -0.237 0.000 1.057 356 R CB 0.743 30.808 30.300 -0.392 0.000 0.973 356 R HN 0.452 nan 8.270 nan 0.000 0.438 357 P HA 0.006 nan 4.420 nan 0.000 0.275 357 P C -0.933 176.205 177.300 -0.270 0.000 1.266 357 P CA -0.441 62.501 63.100 -0.265 0.000 0.793 357 P CB 0.477 31.972 31.700 -0.341 0.000 1.074 358 D N -0.764 119.519 120.400 -0.196 0.000 2.414 358 D HA 0.006 4.647 4.640 0.003 0.000 0.259 358 D C 1.348 177.634 176.300 -0.024 0.000 1.269 358 D CA -0.436 53.508 54.000 -0.094 0.000 1.028 358 D CB 0.157 40.956 40.800 -0.001 0.000 1.093 358 D HN 0.398 nan 8.370 nan 0.000 0.545 359 R N -0.780 119.795 120.500 0.125 0.000 2.280 359 R HA -0.054 4.287 4.340 0.003 0.000 0.207 359 R C -0.360 176.241 176.300 0.501 0.000 1.043 359 R CA 0.719 57.035 56.100 0.359 0.000 1.006 359 R CB -0.346 30.208 30.300 0.423 0.000 0.885 359 R HN 0.266 nan 8.270 nan 0.000 0.467 360 D N 0.605 121.112 120.400 0.178 0.000 2.328 360 D HA 0.125 4.766 4.640 0.003 0.000 0.221 360 D C 0.911 177.018 176.300 -0.322 0.000 1.072 360 D CA 0.825 54.900 54.000 0.126 0.000 0.850 360 D CB 0.702 41.486 40.800 -0.026 0.000 0.922 360 D HN 0.494 nan 8.370 nan 0.000 0.516 361 G N 1.338 109.534 108.800 -1.007 0.000 2.143 361 G HA2 -0.334 3.627 3.960 0.003 0.000 0.248 361 G HA3 -0.334 3.627 3.960 0.003 0.000 0.248 361 G C 0.203 174.671 174.900 -0.720 0.000 0.991 361 G CA -0.338 43.735 45.100 -1.711 0.000 0.689 361 G HN 0.316 nan 8.290 nan 0.000 0.522 362 R N -0.515 119.729 120.500 -0.427 0.000 2.346 362 R HA 0.586 4.928 4.340 0.003 0.000 0.311 362 R C -0.162 176.019 176.300 -0.198 0.000 0.983 362 R CA -0.542 55.410 56.100 -0.248 0.000 0.880 362 R CB 2.569 32.764 30.300 -0.175 0.000 1.100 362 R HN 0.314 nan 8.270 nan 0.000 0.453 363 V N 3.627 123.441 119.914 -0.166 0.000 2.350 363 V HA 0.421 4.543 4.120 0.003 0.000 0.276 363 V C -0.519 175.504 176.094 -0.119 0.000 1.028 363 V CA -0.032 62.188 62.300 -0.133 0.000 0.860 363 V CB 1.316 33.082 31.823 -0.096 0.000 0.990 363 V HN 0.926 nan 8.190 nan 0.000 0.453 364 T N 6.094 120.590 114.554 -0.096 0.000 2.824 364 T HA 0.717 5.068 4.350 0.003 0.000 0.282 364 T C -0.729 173.929 174.700 -0.070 0.000 0.993 364 T CA -0.721 61.330 62.100 -0.083 0.000 0.967 364 T CB 1.389 70.225 68.868 -0.052 0.000 0.960 364 T HN 0.573 nan 8.240 nan 0.000 0.441 365 L N 2.293 123.478 121.223 -0.063 0.000 2.330 365 L HA 0.723 5.065 4.340 0.003 0.000 0.271 365 L C -0.664 176.182 176.870 -0.040 0.000 1.013 365 L CA -1.162 53.650 54.840 -0.047 0.000 0.816 365 L CB 1.622 43.658 42.059 -0.039 0.000 1.287 365 L HN 0.665 nan 8.230 nan 0.000 0.435 366 D N 1.272 121.656 120.400 -0.027 0.000 2.738 366 D HA 0.783 5.424 4.640 0.003 0.000 0.237 366 D C -0.930 175.366 176.300 -0.007 0.000 1.123 366 D CA -0.252 53.737 54.000 -0.018 0.000 0.856 366 D CB 2.524 43.316 40.800 -0.013 0.000 1.552 366 D HN 0.680 nan 8.370 nan 0.000 0.480 367 A N 0.315 123.133 122.820 -0.003 0.000 2.594 367 A HA 0.705 5.026 4.320 0.003 0.000 0.296 367 A C -0.816 176.776 177.584 0.012 0.000 1.056 367 A CA -0.767 51.274 52.037 0.006 0.000 0.693 367 A CB 0.904 19.903 19.000 -0.001 0.000 1.278 367 A HN 0.915 nan 8.150 nan 0.000 0.408 368 C N 0.452 119.765 119.300 0.021 0.000 3.236 368 C HA 0.957 5.419 4.460 0.003 0.000 0.312 368 C C -0.801 174.203 174.990 0.024 0.000 1.374 368 C CA -0.742 58.291 59.018 0.025 0.000 1.455 368 C CB 0.757 28.517 27.740 0.033 0.000 1.834 368 C HN 1.374 nan 8.230 nan 0.000 0.460 369 I N 1.164 121.746 120.570 0.020 0.000 2.894 369 I HA 0.769 4.941 4.170 0.003 0.000 0.302 369 I C -1.378 174.736 176.117 -0.005 0.000 1.188 369 I CA -1.009 60.297 61.300 0.010 0.000 1.014 369 I CB 2.094 40.105 38.000 0.018 0.000 1.242 369 I HN 1.063 nan 8.210 nan 0.000 0.430 370 M N 5.792 125.372 119.600 -0.034 0.000 2.322 370 M HA 0.312 4.794 4.480 0.003 0.000 0.285 370 M C -1.988 174.255 176.300 -0.094 0.000 1.119 370 M CA -0.464 54.790 55.300 -0.076 0.000 0.953 370 M CB 1.593 34.113 32.600 -0.133 0.000 1.701 370 M HN 0.683 nan 8.290 nan 0.000 0.479 371 D N 3.053 123.400 120.400 -0.089 0.000 2.560 371 D HA 0.193 4.835 4.640 0.003 0.000 0.277 371 D C 0.445 176.674 176.300 -0.119 0.000 1.194 371 D CA -0.024 53.930 54.000 -0.077 0.000 1.092 371 D CB 0.170 40.948 40.800 -0.037 0.000 1.169 371 D HN 0.663 nan 8.370 nan 0.000 0.607 372 E N -0.858 119.292 120.200 -0.083 0.000 2.502 372 E HA -0.082 4.269 4.350 0.003 0.000 0.194 372 E C -0.106 176.457 176.600 -0.063 0.000 1.062 372 E CA 0.247 56.595 56.400 -0.087 0.000 0.867 372 E CB -0.514 29.156 29.700 -0.049 0.000 0.888 372 E HN 0.355 nan 8.360 nan 0.000 0.510 373 N N -0.426 118.255 118.700 -0.032 0.000 2.588 373 N HA 0.084 4.825 4.740 0.003 0.000 0.298 373 N C -1.282 174.326 175.510 0.163 0.000 1.718 373 N CA -0.490 52.598 53.050 0.064 0.000 0.888 373 N CB -0.381 38.139 38.487 0.056 0.000 1.389 373 N HN 0.048 nan 8.380 nan 0.000 0.491 374 Y N -1.728 118.542 120.300 -0.051 0.000 4.409 374 Y HA -0.349 4.203 4.550 0.003 0.000 0.228 374 Y C -0.463 175.426 175.900 -0.019 0.000 1.108 374 Y CA 0.501 58.577 58.100 -0.042 0.000 1.955 374 Y CB -2.253 36.201 38.460 -0.010 0.000 1.615 374 Y HN 0.324 nan 8.280 nan 0.000 0.665 375 N N 1.016 119.758 118.700 0.070 0.000 2.498 375 N HA 0.747 5.488 4.740 0.003 0.000 0.287 375 N C -0.363 175.163 175.510 0.026 0.000 1.097 375 N CA -0.134 52.948 53.050 0.054 0.000 0.973 375 N CB 1.203 39.711 38.487 0.034 0.000 1.153 375 N HN 0.333 nan 8.380 nan 0.000 0.472 376 I N -2.601 117.992 120.570 0.038 0.000 2.827 376 I HA 0.848 5.020 4.170 0.003 0.000 0.298 376 I C -0.509 175.629 176.117 0.034 0.000 1.235 376 I CA -1.128 60.191 61.300 0.032 0.000 1.021 376 I CB 2.367 40.399 38.000 0.053 0.000 1.259 376 I HN 0.500 nan 8.210 nan 0.000 0.427 377 G N 1.371 110.190 108.800 0.031 0.000 2.696 377 G HA2 0.659 4.620 3.960 0.003 0.000 0.295 377 G HA3 0.659 4.620 3.960 0.003 0.000 0.295 377 G C -1.877 173.039 174.900 0.026 0.000 1.398 377 G CA -0.672 44.446 45.100 0.030 0.000 0.920 377 G HN 0.792 nan 8.290 nan 0.000 0.492 378 S N -0.643 115.067 115.700 0.016 0.000 2.533 378 S HA 0.709 5.181 4.470 0.003 0.000 0.271 378 S C -0.800 173.800 174.600 -0.001 0.000 1.143 378 S CA -0.275 57.931 58.200 0.010 0.000 0.891 378 S CB 1.509 64.716 63.200 0.012 0.000 1.105 378 S HN 1.814 nan 8.310 nan 0.000 0.468 379 V N 1.382 121.293 119.914 -0.004 0.000 2.735 379 V HA 1.068 5.190 4.120 0.003 0.000 0.310 379 V C -0.220 175.862 176.094 -0.019 0.000 1.061 379 V CA -0.564 61.728 62.300 -0.013 0.000 0.913 379 V CB 0.951 32.763 31.823 -0.019 0.000 1.005 379 V HN 1.359 nan 8.190 nan 0.000 0.428 380 A N 2.390 125.195 122.820 -0.025 0.000 2.486 380 A HA 0.715 5.036 4.320 0.003 0.000 0.300 380 A C 0.136 177.696 177.584 -0.040 0.000 1.048 380 A CA 0.007 52.026 52.037 -0.031 0.000 0.696 380 A CB 1.309 20.292 19.000 -0.028 0.000 1.278 380 A HN 2.529 nan 8.150 nan 0.000 0.405 381 C N 1.577 120.848 119.300 -0.048 0.000 4.300 381 C HA -0.122 4.340 4.460 0.003 0.000 0.304 381 C C 0.317 175.275 174.990 -0.053 0.000 1.367 381 C CA 1.111 60.094 59.018 -0.058 0.000 2.032 381 C CB -2.651 25.042 27.740 -0.077 0.000 1.285 381 C HN 1.004 nan 8.230 nan 0.000 0.737 382 M N 1.386 120.952 119.600 -0.056 0.000 2.300 382 M HA 0.556 5.037 4.480 0.003 0.000 0.348 382 M C 0.102 176.342 176.300 -0.100 0.000 1.151 382 M CA 0.043 55.306 55.300 -0.062 0.000 1.046 382 M CB 0.937 33.506 32.600 -0.052 0.000 1.647 382 M HN 0.529 nan 8.290 nan 0.000 0.451 383 E N 1.709 121.819 120.200 -0.149 0.000 2.207 383 E HA 0.324 4.676 4.350 0.003 0.000 0.270 383 E C -0.815 175.606 176.600 -0.297 0.000 0.927 383 E CA -0.465 55.735 56.400 -0.333 0.000 0.799 383 E CB 1.002 30.360 29.700 -0.570 0.000 1.172 383 E HN 1.009 nan 8.360 nan 0.000 0.404 384 H N -0.227 118.837 119.070 -0.010 0.000 3.415 384 H HA -0.152 4.405 4.556 0.003 0.000 0.213 384 H C -0.474 174.844 175.328 -0.017 0.000 1.091 384 H CA 0.434 56.475 56.048 -0.011 0.000 1.182 384 H CB -0.799 28.959 29.762 -0.008 0.000 1.160 384 H HN 0.241 nan 8.280 nan 0.000 0.319 385 I N 1.170 121.764 120.570 0.040 0.000 2.410 385 I HA 0.099 4.271 4.170 0.003 0.000 0.286 385 I C 1.337 177.452 176.117 -0.005 0.000 1.009 385 I CA -0.341 60.963 61.300 0.006 0.000 1.111 385 I CB 1.600 39.552 38.000 -0.079 0.000 1.262 385 I HN 0.121 nan 8.210 nan 0.000 0.443 386 K N 4.504 124.911 120.400 0.012 0.000 2.211 386 K HA 0.005 4.327 4.320 0.003 0.000 0.203 386 K C 0.356 176.975 176.600 0.032 0.000 1.050 386 K CA 1.204 57.503 56.287 0.020 0.000 0.945 386 K CB 0.340 32.827 32.500 -0.023 0.000 0.732 386 K HN 0.478 nan 8.250 nan 0.000 0.451 387 N N 1.161 119.878 118.700 0.028 0.000 3.012 387 N HA 0.113 4.854 4.740 0.003 0.000 0.270 387 N C -2.303 173.185 175.510 -0.035 0.000 1.469 387 N CA -1.195 51.877 53.050 0.036 0.000 0.928 387 N CB 1.596 40.154 38.487 0.117 0.000 1.219 387 N HN 0.158 nan 8.380 nan 0.000 0.492 388 P HA -0.120 nan 4.420 nan 0.000 0.219 388 P C 1.612 178.881 177.300 -0.053 0.000 1.146 388 P CA 0.455 63.506 63.100 -0.081 0.000 0.808 388 P CB 0.746 32.416 31.700 -0.051 0.000 0.779 389 I N 0.357 120.921 120.570 -0.011 0.000 2.361 389 I HA -0.181 3.991 4.170 0.003 0.000 0.251 389 I C 2.061 178.199 176.117 0.035 0.000 1.133 389 I CA 1.561 62.868 61.300 0.012 0.000 1.413 389 I CB -0.733 37.279 38.000 0.019 0.000 1.073 389 I HN -0.159 nan 8.210 nan 0.000 0.424 390 S N -0.682 115.053 115.700 0.058 0.000 2.395 390 S HA -0.058 4.414 4.470 0.003 0.000 0.225 390 S C 2.023 176.692 174.600 0.115 0.000 1.027 390 S CA 1.222 59.519 58.200 0.161 0.000 0.965 390 S CB -0.254 63.142 63.200 0.327 0.000 0.812 390 S HN 0.344 nan 8.310 nan 0.000 0.482 391 V N 2.240 122.017 119.914 -0.228 0.000 2.427 391 V HA -0.120 4.002 4.120 0.003 0.000 0.248 391 V C 2.660 178.774 176.094 0.032 0.000 1.051 391 V CA 1.480 63.584 62.300 -0.326 0.000 1.048 391 V CB -1.304 30.226 31.823 -0.489 0.000 0.666 391 V HN 0.511 nan 8.190 nan 0.000 0.456 392 A N 0.371 123.202 122.820 0.017 0.000 1.908 392 A HA -0.274 4.047 4.320 0.003 0.000 0.218 392 A C 2.433 180.070 177.584 0.087 0.000 1.181 392 A CA 2.177 54.246 52.037 0.052 0.000 0.627 392 A CB -0.584 18.431 19.000 0.025 0.000 0.818 392 A HN 0.487 nan 8.150 nan 0.000 0.445 393 R N -0.501 120.058 120.500 0.099 0.000 2.096 393 R HA -0.083 4.258 4.340 0.003 0.000 0.235 393 R C 2.259 178.655 176.300 0.161 0.000 1.127 393 R CA 1.360 57.525 56.100 0.109 0.000 0.968 393 R CB -0.368 29.994 30.300 0.103 0.000 0.861 393 R HN 0.453 nan 8.270 nan 0.000 0.440 394 A N 0.146 123.115 122.820 0.247 0.000 1.930 394 A HA -0.078 4.244 4.320 0.003 0.000 0.217 394 A C 2.221 180.063 177.584 0.430 0.000 1.175 394 A CA 1.344 53.600 52.037 0.364 0.000 0.627 394 A CB -0.448 18.807 19.000 0.426 0.000 0.815 394 A HN 0.214 nan 8.150 nan 0.000 0.443 395 V N -0.104 119.998 119.914 0.313 0.000 2.255 395 V HA -0.363 3.759 4.120 0.003 0.000 0.247 395 V C 2.588 178.686 176.094 0.006 0.000 1.051 395 V CA 2.485 64.775 62.300 -0.016 0.000 1.018 395 V CB -0.690 31.105 31.823 -0.047 0.000 0.641 395 V HN 0.742 nan 8.190 nan 0.000 0.445 396 M N -0.238 119.394 119.600 0.053 0.000 2.065 396 M HA -0.259 4.222 4.480 0.003 0.000 0.259 396 M C 2.180 178.509 176.300 0.048 0.000 1.069 396 M CA 2.233 57.559 55.300 0.043 0.000 1.110 396 M CB -0.216 32.413 32.600 0.048 0.000 1.328 396 M HN 0.375 nan 8.290 nan 0.000 0.405 397 E N -0.637 119.612 120.200 0.081 0.000 2.170 397 E HA -0.094 4.258 4.350 0.003 0.000 0.191 397 E C 1.123 177.772 176.600 0.082 0.000 0.981 397 E CA 0.638 57.083 56.400 0.076 0.000 0.830 397 E CB 0.269 30.020 29.700 0.085 0.000 0.775 397 E HN 0.378 nan 8.360 nan 0.000 0.470 398 K N 0.462 120.939 120.400 0.128 0.000 2.413 398 K HA 0.116 4.437 4.320 0.003 0.000 0.204 398 K C 0.392 177.040 176.600 0.081 0.000 1.041 398 K CA 0.275 56.651 56.287 0.148 0.000 1.082 398 K CB 1.362 34.035 32.500 0.289 0.000 0.871 398 K HN 0.129 nan 8.250 nan 0.000 0.535 399 T N -2.163 112.372 114.554 -0.032 0.000 2.883 399 T HA 0.371 4.723 4.350 0.003 0.000 0.301 399 T C -2.365 172.225 174.700 -0.183 0.000 1.158 399 T CA -1.395 60.613 62.100 -0.152 0.000 1.007 399 T CB 2.568 71.247 68.868 -0.316 0.000 1.186 399 T HN -0.231 nan 8.240 nan 0.000 0.499 400 P HA 0.104 nan 4.420 nan 0.000 0.242 400 P C -0.199 176.900 177.300 -0.334 0.000 1.197 400 P CA 0.410 63.300 63.100 -0.349 0.000 0.765 400 P CB -0.239 31.214 31.700 -0.412 0.000 0.936 401 H N -1.179 117.840 119.070 -0.085 0.000 2.737 401 H HA 0.333 4.891 4.556 0.003 0.000 0.358 401 H C 1.101 176.384 175.328 -0.075 0.000 1.187 401 H CA -1.180 54.819 56.048 -0.083 0.000 1.221 401 H CB 2.232 31.925 29.762 -0.116 0.000 1.799 401 H HN -0.288 nan 8.280 nan 0.000 0.568 402 V N -1.340 118.620 119.914 0.077 0.000 3.528 402 V HA 0.353 4.474 4.120 0.003 0.000 0.294 402 V C 0.222 176.321 176.094 0.008 0.000 1.404 402 V CA 0.095 62.415 62.300 0.032 0.000 1.065 402 V CB 0.049 31.897 31.823 0.042 0.000 0.904 402 V HN 0.600 nan 8.190 nan 0.000 0.435 403 M N 1.435 121.028 119.600 -0.013 0.000 2.284 403 M HA 0.586 5.068 4.480 0.003 0.000 0.281 403 M C -2.558 173.701 176.300 -0.069 0.000 1.083 403 M CA -0.409 54.871 55.300 -0.033 0.000 0.965 403 M CB 2.258 34.843 32.600 -0.025 0.000 1.717 403 M HN 0.153 nan 8.290 nan 0.000 0.479 404 L N 5.584 126.768 121.223 -0.065 0.000 2.362 404 L HA 0.914 5.256 4.340 0.003 0.000 0.271 404 L C -0.599 176.247 176.870 -0.041 0.000 1.002 404 L CA -1.102 53.697 54.840 -0.069 0.000 0.818 404 L CB 2.065 44.081 42.059 -0.072 0.000 1.298 404 L HN 0.618 nan 8.230 nan 0.000 0.420 405 V N -0.802 119.088 119.914 -0.039 0.000 3.001 405 V HA 1.014 5.136 4.120 0.003 0.000 0.314 405 V C 0.427 176.507 176.094 -0.023 0.000 1.099 405 V CA 0.244 62.525 62.300 -0.033 0.000 0.989 405 V CB 1.179 32.977 31.823 -0.043 0.000 1.040 405 V HN 0.993 nan 8.190 nan 0.000 0.434 406 G N 2.268 111.053 108.800 -0.024 0.000 2.574 406 G HA2 -0.295 3.666 3.960 0.003 0.000 0.286 406 G HA3 -0.295 3.666 3.960 0.003 0.000 0.286 406 G C 0.325 175.230 174.900 0.008 0.000 1.212 406 G CA 0.898 45.990 45.100 -0.014 0.000 0.979 406 G HN 0.996 nan 8.290 nan 0.000 0.557 407 D N 0.829 121.242 120.400 0.023 0.000 2.149 407 D HA -0.039 4.602 4.640 0.003 0.000 0.198 407 D C 2.526 178.854 176.300 0.047 0.000 0.990 407 D CA 2.160 56.185 54.000 0.041 0.000 0.839 407 D CB -1.019 39.807 40.800 0.044 0.000 0.948 407 D HN 0.737 nan 8.370 nan 0.000 0.460 408 G N 0.590 109.412 108.800 0.037 0.000 2.422 408 G HA2 -0.119 3.842 3.960 0.003 0.000 0.218 408 G HA3 -0.119 3.842 3.960 0.003 0.000 0.218 408 G C 1.692 176.642 174.900 0.083 0.000 1.140 408 G CA 1.005 46.136 45.100 0.051 0.000 0.775 408 G HN 0.400 nan 8.290 nan 0.000 0.545 409 A N 0.455 123.311 122.820 0.059 0.000 1.897 409 A HA 0.137 4.459 4.320 0.003 0.000 0.215 409 A C 2.309 179.955 177.584 0.102 0.000 1.181 409 A CA 1.533 53.623 52.037 0.088 0.000 0.620 409 A CB -0.404 18.616 19.000 0.033 0.000 0.821 409 A HN 0.429 nan 8.150 nan 0.000 0.443 410 L N 0.394 121.653 121.223 0.060 0.000 2.017 410 L HA -0.155 4.187 4.340 0.003 0.000 0.208 410 L C 2.145 179.061 176.870 0.077 0.000 1.073 410 L CA 2.553 57.426 54.840 0.055 0.000 0.745 410 L CB -0.788 41.313 42.059 0.070 0.000 0.894 410 L HN 0.540 nan 8.230 nan 0.000 0.432 411 E N -0.954 119.304 120.200 0.096 0.000 2.070 411 E HA -0.303 4.049 4.350 0.003 0.000 0.197 411 E C 2.060 178.741 176.600 0.135 0.000 1.004 411 E CA 1.831 58.292 56.400 0.101 0.000 0.805 411 E CB -0.530 29.233 29.700 0.106 0.000 0.744 411 E HN 0.552 nan 8.360 nan 0.000 0.451 412 F N 1.605 121.574 119.950 0.033 0.000 2.134 412 F HA -0.151 4.377 4.527 0.003 0.000 0.299 412 F C 2.213 178.053 175.800 0.066 0.000 1.097 412 F CA 1.311 59.338 58.000 0.046 0.000 1.264 412 F CB -0.533 38.488 39.000 0.036 0.000 1.001 412 F HN -0.035 nan 8.300 nan 0.000 0.479 413 A N 1.048 123.797 122.820 -0.120 0.000 1.892 413 A HA -0.204 4.118 4.320 0.003 0.000 0.218 413 A C 2.342 179.940 177.584 0.023 0.000 1.188 413 A CA 2.169 54.080 52.037 -0.211 0.000 0.631 413 A CB -1.359 17.502 19.000 -0.231 0.000 0.822 413 A HN 0.518 nan 8.150 nan 0.000 0.447 414 L N 0.344 121.578 121.223 0.020 0.000 2.046 414 L HA -0.199 4.142 4.340 0.003 0.000 0.208 414 L C 2.983 179.854 176.870 0.000 0.000 1.077 414 L CA 1.630 56.494 54.840 0.041 0.000 0.747 414 L CB -0.589 41.491 42.059 0.035 0.000 0.896 414 L HN 0.636 nan 8.230 nan 0.000 0.432 415 S N -0.884 114.792 115.700 -0.040 0.000 2.442 415 S HA -0.180 4.291 4.470 0.003 0.000 0.236 415 S C 1.698 176.238 174.600 -0.100 0.000 1.007 415 S CA 0.817 58.988 58.200 -0.049 0.000 0.965 415 S CB -0.163 63.034 63.200 -0.006 0.000 0.773 415 S HN 0.433 nan 8.310 nan 0.000 0.504 416 Q N 0.358 120.063 119.800 -0.158 0.000 2.246 416 Q HA 0.320 4.661 4.340 0.003 0.000 0.202 416 Q C 1.359 177.250 176.000 -0.182 0.000 0.883 416 Q CA 0.555 56.262 55.803 -0.160 0.000 0.952 416 Q CB 0.259 28.890 28.738 -0.179 0.000 1.078 416 Q HN 0.782 nan 8.270 nan 0.000 0.493 417 G N 0.650 109.380 108.800 -0.117 0.000 2.199 417 G HA2 -0.279 3.683 3.960 0.003 0.000 0.254 417 G HA3 -0.279 3.683 3.960 0.003 0.000 0.254 417 G C 0.036 174.828 174.900 -0.180 0.000 0.982 417 G CA -0.273 44.728 45.100 -0.165 0.000 0.632 417 G HN 0.313 nan 8.290 nan 0.000 0.529 418 F N 0.689 120.580 119.950 -0.098 0.000 2.545 418 F HA 0.533 5.062 4.527 0.003 0.000 0.348 418 F C 1.005 176.770 175.800 -0.059 0.000 1.163 418 F CA 0.248 58.203 58.000 -0.075 0.000 1.331 418 F CB 0.615 39.568 39.000 -0.078 0.000 1.138 418 F HN -0.116 nan 8.300 nan 0.000 0.602 419 K N 2.347 122.832 120.400 0.141 0.000 2.213 419 K HA 0.230 4.551 4.320 0.003 0.000 0.270 419 K C -0.585 176.049 176.600 0.056 0.000 1.002 419 K CA -0.694 55.628 56.287 0.058 0.000 0.868 419 K CB 1.141 33.648 32.500 0.012 0.000 1.093 419 K HN 0.359 nan 8.250 nan 0.000 0.454 420 K N 2.640 123.059 120.400 0.031 0.000 2.412 420 K HA 0.073 4.394 4.320 0.003 0.000 0.281 420 K C -0.666 175.930 176.600 -0.006 0.000 1.027 420 K CA 0.437 56.736 56.287 0.021 0.000 0.989 420 K CB 0.439 32.926 32.500 -0.021 0.000 0.935 420 K HN 0.567 nan 8.250 nan 0.000 0.475 421 E N 2.324 122.534 120.200 0.016 0.000 2.408 421 E HA 0.113 4.464 4.350 0.003 0.000 0.275 421 E C -1.424 175.202 176.600 0.043 0.000 0.935 421 E CA -1.142 55.248 56.400 -0.015 0.000 0.775 421 E CB 1.399 31.052 29.700 -0.079 0.000 1.277 421 E HN 0.423 nan 8.360 nan 0.000 0.455 422 N N 1.747 120.463 118.700 0.028 0.000 2.426 422 N HA 0.177 4.919 4.740 0.003 0.000 0.257 422 N C -0.139 175.450 175.510 0.132 0.000 1.002 422 N CA -0.084 53.026 53.050 0.100 0.000 0.942 422 N CB 0.643 39.176 38.487 0.077 0.000 1.112 422 N HN 0.527 nan 8.380 nan 0.000 0.499 423 L N 2.064 123.388 121.223 0.168 0.000 2.567 423 L HA 0.243 4.584 4.340 0.003 0.000 0.225 423 L C 0.443 177.442 176.870 0.215 0.000 1.119 423 L CA -0.121 54.872 54.840 0.254 0.000 0.871 423 L CB -0.042 42.110 42.059 0.156 0.000 1.036 423 L HN 0.442 nan 8.230 nan 0.000 0.459 424 L N 1.587 122.888 121.223 0.129 0.000 2.283 424 L HA 0.236 4.578 4.340 0.003 0.000 0.287 424 L C 0.776 177.703 176.870 0.095 0.000 1.073 424 L CA -0.042 54.838 54.840 0.067 0.000 0.822 424 L CB 0.937 43.007 42.059 0.017 0.000 1.186 424 L HN 0.055 nan 8.230 nan 0.000 0.436 425 T N 1.854 116.431 114.554 0.039 0.000 2.766 425 T HA 0.411 4.762 4.350 0.003 0.000 0.295 425 T C 1.321 176.048 174.700 0.045 0.000 1.024 425 T CA -0.140 61.972 62.100 0.019 0.000 1.018 425 T CB 1.032 69.838 68.868 -0.103 0.000 1.002 425 T HN 0.702 nan 8.240 nan 0.000 0.532 426 A N -0.212 122.635 122.820 0.046 0.000 1.930 426 A HA -0.038 4.284 4.320 0.003 0.000 0.217 426 A C 2.309 179.927 177.584 0.056 0.000 1.175 426 A CA 1.632 53.705 52.037 0.059 0.000 0.627 426 A CB -1.022 18.009 19.000 0.051 0.000 0.815 426 A HN 1.037 nan 8.150 nan 0.000 0.443 427 E N 0.034 120.253 120.200 0.031 0.000 2.051 427 E HA -0.153 4.199 4.350 0.003 0.000 0.192 427 E C 2.098 178.737 176.600 0.066 0.000 0.991 427 E CA 1.438 57.860 56.400 0.036 0.000 0.799 427 E CB -0.114 29.589 29.700 0.005 0.000 0.748 427 E HN 0.531 nan 8.360 nan 0.000 0.449 428 S N 0.546 116.278 115.700 0.054 0.000 2.382 428 S HA -0.200 4.272 4.470 0.003 0.000 0.228 428 S C 1.831 176.545 174.600 0.191 0.000 1.027 428 S CA 1.338 59.594 58.200 0.094 0.000 0.991 428 S CB -0.256 62.961 63.200 0.029 0.000 0.823 428 S HN 0.371 nan 8.310 nan 0.000 0.469 429 E N 1.325 121.636 120.200 0.185 0.000 2.072 429 E HA -0.184 4.168 4.350 0.003 0.000 0.191 429 E C 2.109 178.890 176.600 0.302 0.000 0.985 429 E CA 0.982 57.564 56.400 0.303 0.000 0.801 429 E CB -0.080 29.759 29.700 0.232 0.000 0.750 429 E HN 0.395 nan 8.360 nan 0.000 0.452 430 K N 0.614 121.122 120.400 0.181 0.000 2.001 430 K HA -0.236 4.085 4.320 0.003 0.000 0.214 430 K C 1.993 178.670 176.600 0.130 0.000 1.050 430 K CA 2.114 58.475 56.287 0.123 0.000 0.934 430 K CB -0.053 32.498 32.500 0.084 0.000 0.718 430 K HN 0.157 nan 8.250 nan 0.000 0.443 431 E N -0.673 119.628 120.200 0.167 0.000 2.110 431 E HA -0.225 4.126 4.350 0.003 0.000 0.193 431 E C 1.701 178.457 176.600 0.260 0.000 0.988 431 E CA 1.293 57.809 56.400 0.194 0.000 0.804 431 E CB -0.232 29.602 29.700 0.224 0.000 0.745 431 E HN 0.499 nan 8.360 nan 0.000 0.458 432 W N 2.274 123.669 121.300 0.158 0.000 2.378 432 W HA -0.137 4.524 4.660 0.002 0.000 0.313 432 W C 1.714 178.296 176.519 0.105 0.000 1.197 432 W CA 1.359 58.785 57.345 0.134 0.000 1.304 432 W CB -0.112 29.467 29.460 0.198 0.000 1.148 432 W HN -0.210 nan 8.180 nan 0.000 0.494 433 K N 0.167 120.439 120.400 -0.214 0.000 2.097 433 K HA -0.182 4.139 4.320 0.003 0.000 0.206 433 K C 1.899 178.358 176.600 -0.235 0.000 1.049 433 K CA 1.938 57.965 56.287 -0.435 0.000 0.933 433 K CB -0.278 32.072 32.500 -0.250 0.000 0.717 433 K HN 0.314 nan 8.250 nan 0.000 0.442 434 E N 0.025 120.175 120.200 -0.085 0.000 2.023 434 E HA -0.246 4.105 4.350 0.003 0.000 0.196 434 E C 1.793 178.337 176.600 -0.093 0.000 1.003 434 E CA 1.431 57.794 56.400 -0.062 0.000 0.809 434 E CB -0.314 29.392 29.700 0.010 0.000 0.755 434 E HN 0.403 nan 8.360 nan 0.000 0.449 435 W N 1.956 123.100 121.300 -0.260 0.000 2.325 435 W HA -0.200 4.461 4.660 0.002 0.000 0.299 435 W C 1.784 178.088 176.519 -0.359 0.000 1.215 435 W CA 1.398 58.533 57.345 -0.351 0.000 1.244 435 W CB -0.201 28.831 29.460 -0.714 0.000 1.140 435 W HN -0.015 nan 8.180 nan 0.000 0.523 436 L N 0.626 121.628 121.223 -0.367 0.000 2.265 436 L HA -0.134 4.208 4.340 0.003 0.000 0.215 436 L C 1.662 178.250 176.870 -0.469 0.000 1.117 436 L CA 0.900 55.430 54.840 -0.516 0.000 0.782 436 L CB -0.805 40.950 42.059 -0.506 0.000 0.914 436 L HN -0.114 nan 8.230 nan 0.000 0.441 451 D N 0.570 120.769 120.400 -0.335 0.000 2.360 451 D HA 0.099 4.741 4.640 0.003 0.000 0.210 451 D C 0.890 177.227 176.300 0.062 0.000 1.047 451 D CA 0.161 54.105 54.000 -0.093 0.000 0.854 451 D CB 0.697 41.462 40.800 -0.058 0.000 0.936 451 D HN 0.401 nan 8.370 nan 0.000 0.514 452 C N -1.093 118.345 119.300 0.230 0.000 3.249 452 C HA 0.750 5.212 4.460 0.003 0.000 0.350 452 C C -1.547 173.695 174.990 0.420 0.000 1.431 452 C CA -1.304 57.864 59.018 0.251 0.000 1.209 452 C CB 0.871 28.720 27.740 0.181 0.000 1.546 452 C HN 0.209 nan 8.230 nan 0.000 0.450 453 I N 1.496 122.180 120.570 0.190 0.000 2.498 453 I HA 0.716 4.887 4.170 0.003 0.000 0.290 453 I C 0.113 176.282 176.117 0.086 0.000 1.032 453 I CA -0.041 61.319 61.300 0.101 0.000 1.073 453 I CB 1.758 39.574 38.000 -0.306 0.000 1.251 453 I HN 1.203 nan 8.210 nan 0.000 0.426 454 G N 7.586 116.462 108.800 0.127 0.000 2.461 454 G HA2 0.653 4.614 3.960 0.003 0.000 0.323 454 G HA3 0.653 4.614 3.960 0.003 0.000 0.323 454 G C -1.354 173.589 174.900 0.071 0.000 1.229 454 G CA -0.632 44.523 45.100 0.091 0.000 0.941 454 G HN 0.619 nan 8.290 nan 0.000 0.477 455 M N 2.869 122.496 119.600 0.046 0.000 2.378 455 M HA 0.656 5.137 4.480 0.003 0.000 0.289 455 M C -1.569 174.750 176.300 0.031 0.000 1.136 455 M CA -0.989 54.334 55.300 0.038 0.000 0.917 455 M CB 2.276 34.889 32.600 0.021 0.000 1.669 455 M HN 0.579 nan 8.290 nan 0.000 0.461 456 I N 1.554 122.144 120.570 0.033 0.000 2.582 456 I HA 1.012 5.183 4.170 0.003 0.000 0.292 456 I C -1.300 174.834 176.117 0.028 0.000 1.066 456 I CA -0.688 60.625 61.300 0.022 0.000 1.053 456 I CB 2.052 40.065 38.000 0.022 0.000 1.241 456 I HN 0.754 nan 8.210 nan 0.000 0.421 457 A N 5.165 127.997 122.820 0.020 0.000 2.539 457 A HA 0.837 5.159 4.320 0.003 0.000 0.296 457 A C -1.831 175.766 177.584 0.022 0.000 1.073 457 A CA -0.612 51.446 52.037 0.035 0.000 0.700 457 A CB 2.055 21.078 19.000 0.037 0.000 1.296 457 A HN 0.787 nan 8.150 nan 0.000 0.405 458 L N 2.106 123.352 121.223 0.039 0.000 2.325 458 L HA 0.627 4.969 4.340 0.003 0.000 0.281 458 L C -0.478 176.404 176.870 0.019 0.000 1.004 458 L CA -0.278 54.578 54.840 0.026 0.000 0.823 458 L CB 1.286 43.371 42.059 0.043 0.000 1.236 458 L HN 0.860 nan 8.230 nan 0.000 0.415 459 D N 3.564 123.959 120.400 -0.009 0.000 2.466 459 D HA 0.390 5.031 4.640 0.003 0.000 0.262 459 D C 0.985 177.264 176.300 -0.035 0.000 1.177 459 D CA -0.007 53.970 54.000 -0.037 0.000 1.035 459 D CB 0.844 41.613 40.800 -0.053 0.000 1.105 459 D HN 0.524 nan 8.370 nan 0.000 0.551 460 A N -0.783 121.998 122.820 -0.065 0.000 2.070 460 A HA -0.205 4.116 4.320 0.003 0.000 0.220 460 A C 1.930 179.494 177.584 -0.033 0.000 1.159 460 A CA 1.360 53.365 52.037 -0.053 0.000 0.656 460 A CB -0.837 18.114 19.000 -0.081 0.000 0.800 460 A HN 0.619 nan 8.150 nan 0.000 0.453 461 Q N -1.702 118.079 119.800 -0.032 0.000 2.435 461 Q HA 0.212 4.554 4.340 0.003 0.000 0.207 461 Q C 1.086 177.078 176.000 -0.013 0.000 0.956 461 Q CA 0.400 56.190 55.803 -0.022 0.000 0.917 461 Q CB 0.026 28.751 28.738 -0.023 0.000 0.997 461 Q HN 0.882 nan 8.270 nan 0.000 0.497 462 G N 1.474 110.267 108.800 -0.011 0.000 2.149 462 G HA2 -0.191 3.771 3.960 0.003 0.000 0.235 462 G HA3 -0.191 3.771 3.960 0.003 0.000 0.235 462 G C -0.412 174.483 174.900 -0.008 0.000 1.018 462 G CA -0.224 44.874 45.100 -0.002 0.000 0.728 462 G HN 0.189 nan 8.290 nan 0.000 0.508 463 N N -0.201 118.490 118.700 -0.016 0.000 2.443 463 N HA 0.669 5.411 4.740 0.003 0.000 0.295 463 N C 0.317 175.810 175.510 -0.028 0.000 1.076 463 N CA -0.318 52.718 53.050 -0.024 0.000 0.919 463 N CB 1.499 39.970 38.487 -0.027 0.000 1.176 463 N HN 0.274 nan 8.380 nan 0.000 0.487 464 L N 0.777 121.974 121.223 -0.043 0.000 2.343 464 L HA 0.556 4.898 4.340 0.003 0.000 0.275 464 L C 0.314 177.142 176.870 -0.071 0.000 1.056 464 L CA -0.216 54.592 54.840 -0.052 0.000 0.804 464 L CB 1.287 43.305 42.059 -0.069 0.000 1.203 464 L HN 0.402 nan 8.230 nan 0.000 0.440 465 S N -0.160 115.504 115.700 -0.060 0.000 2.588 465 S HA 0.853 5.324 4.470 0.003 0.000 0.269 465 S C -0.692 173.880 174.600 -0.047 0.000 1.157 465 S CA -0.593 57.568 58.200 -0.065 0.000 0.824 465 S CB 2.195 65.368 63.200 -0.045 0.000 1.126 465 S HN 0.855 nan 8.310 nan 0.000 0.464 466 G N -0.168 108.605 108.800 -0.045 0.000 2.704 466 G HA2 0.812 4.773 3.960 0.003 0.000 0.293 466 G HA3 0.812 4.773 3.960 0.003 0.000 0.293 466 G C -1.785 173.111 174.900 -0.008 0.000 1.421 466 G CA -0.196 44.892 45.100 -0.021 0.000 0.870 466 G HN 1.035 nan 8.290 nan 0.000 0.492 467 A N -0.979 121.846 122.820 0.009 0.000 2.549 467 A HA 0.780 5.101 4.320 0.003 0.000 0.297 467 A C -1.134 176.466 177.584 0.025 0.000 1.061 467 A CA -0.463 51.582 52.037 0.014 0.000 0.690 467 A CB 1.560 20.566 19.000 0.010 0.000 1.287 467 A HN 1.966 nan 8.150 nan 0.000 0.402 468 C N 1.060 120.378 119.300 0.030 0.000 2.701 468 C HA 0.924 5.385 4.460 0.003 0.000 0.336 468 C C -0.371 174.638 174.990 0.032 0.000 1.123 468 C CA 0.425 59.468 59.018 0.041 0.000 1.326 468 C CB 0.828 28.604 27.740 0.059 0.000 1.833 468 C HN 1.404 nan 8.230 nan 0.000 0.473 469 T N 2.908 117.480 114.554 0.029 0.000 2.923 469 T HA 0.792 5.143 4.350 0.003 0.000 0.311 469 T C -0.979 173.738 174.700 0.028 0.000 1.183 469 T CA -0.021 62.090 62.100 0.018 0.000 1.020 469 T CB 1.941 70.811 68.868 0.003 0.000 1.165 469 T HN 1.080 nan 8.240 nan 0.000 0.482 470 T N 0.458 115.023 114.554 0.019 0.000 2.786 470 T HA 0.503 4.855 4.350 0.003 0.000 0.316 470 T C 0.461 175.157 174.700 -0.006 0.000 1.503 470 T CA 0.136 62.248 62.100 0.020 0.000 1.019 470 T CB 1.100 69.983 68.868 0.025 0.000 1.415 470 T HN 0.787 nan 8.240 nan 0.000 0.496 471 S N 0.771 116.458 115.700 -0.021 0.000 2.557 471 S HA 0.568 5.039 4.470 0.003 0.000 0.223 471 S C 1.232 175.786 174.600 -0.076 0.000 0.969 471 S CA 0.390 58.560 58.200 -0.051 0.000 0.927 471 S CB -0.488 62.674 63.200 -0.064 0.000 0.806 471 S HN 1.884 nan 8.310 nan 0.000 0.489 472 G N 2.186 110.949 108.800 -0.063 0.000 2.828 472 G HA2 -0.148 3.813 3.960 0.003 0.000 0.463 472 G HA3 -0.148 3.813 3.960 0.003 0.000 0.463 472 G C -0.335 174.499 174.900 -0.111 0.000 1.394 472 G CA -0.619 44.438 45.100 -0.071 0.000 0.862 472 G HN 0.264 nan 8.290 nan 0.000 0.540 473 M N 0.798 120.338 119.600 -0.099 0.000 2.284 473 M HA 0.410 4.892 4.480 0.003 0.000 0.351 473 M C 1.313 177.475 176.300 -0.229 0.000 1.443 473 M CA 0.327 55.551 55.300 -0.127 0.000 1.031 473 M CB -0.126 32.443 32.600 -0.053 0.000 1.893 473 M HN 1.546 nan 8.290 nan 0.000 0.456 474 A N 4.891 127.498 122.820 -0.354 0.000 2.524 474 A HA 0.220 4.542 4.320 0.003 0.000 0.250 474 A C -0.250 176.870 177.584 -0.773 0.000 1.078 474 A CA -0.104 51.493 52.037 -0.733 0.000 0.761 474 A CB -0.629 17.809 19.000 -0.936 0.000 1.012 474 A HN 0.842 nan 8.150 nan 0.000 0.500 475 Y N -0.705 119.385 120.300 -0.350 0.000 4.032 475 Y HA -0.258 4.294 4.550 0.002 0.000 0.230 475 Y C 0.892 176.653 175.900 -0.233 0.000 1.202 475 Y CA 0.780 58.581 58.100 -0.498 0.000 1.878 475 Y CB -2.643 35.023 38.460 -1.325 0.000 1.586 475 Y HN 0.896 nan 8.280 nan 0.000 0.673 476 K N -0.210 120.142 120.400 -0.080 0.000 2.276 476 K HA 0.400 4.722 4.320 0.003 0.000 0.259 476 K C 0.509 177.143 176.600 0.057 0.000 1.001 476 K CA -0.564 55.721 56.287 -0.002 0.000 0.927 476 K CB 0.681 33.158 32.500 -0.037 0.000 0.969 476 K HN 0.263 nan 8.250 nan 0.000 0.490 477 M N 2.369 122.019 119.600 0.084 0.000 2.245 477 M HA -0.074 4.408 4.480 0.003 0.000 0.335 477 M C 0.385 176.743 176.300 0.097 0.000 1.155 477 M CA 0.194 55.559 55.300 0.108 0.000 1.055 477 M CB -0.213 32.436 32.600 0.081 0.000 1.670 477 M HN 0.628 nan 8.290 nan 0.000 0.447 478 H N 1.452 120.542 119.070 0.035 0.000 3.125 478 H HA 0.179 4.737 4.556 0.003 0.000 0.310 478 H C 1.080 176.409 175.328 0.003 0.000 0.980 478 H CA 1.619 57.672 56.048 0.009 0.000 1.422 478 H CB 0.156 29.930 29.762 0.020 0.000 1.432 478 H HN 0.759 nan 8.280 nan 0.000 0.577 479 G N 4.228 112.738 108.800 -0.483 0.000 2.195 479 G HA2 -0.268 3.693 3.960 0.003 0.000 0.246 479 G HA3 -0.268 3.693 3.960 0.003 0.000 0.246 479 G C 0.644 175.451 174.900 -0.155 0.000 0.984 479 G CA 0.093 44.974 45.100 -0.365 0.000 0.633 479 G HN 0.828 nan 8.290 nan 0.000 0.525 480 R N 0.754 121.201 120.500 -0.090 0.000 2.537 480 R HA 0.472 4.814 4.340 0.003 0.000 0.280 480 R C -0.649 175.623 176.300 -0.046 0.000 1.058 480 R CA 0.282 56.354 56.100 -0.046 0.000 1.057 480 R CB 0.769 31.058 30.300 -0.019 0.000 0.973 480 R HN 0.275 nan 8.270 nan 0.000 0.438 481 V N 3.888 123.783 119.914 -0.032 0.000 2.604 481 V HA 0.499 4.621 4.120 0.003 0.000 0.305 481 V C 0.815 176.904 176.094 -0.008 0.000 1.043 481 V CA -0.465 61.820 62.300 -0.025 0.000 0.888 481 V CB 1.874 33.681 31.823 -0.027 0.000 0.995 481 V HN 0.984 nan 8.190 nan 0.000 0.429 482 G N 1.840 110.638 108.800 -0.003 0.000 2.606 482 G HA2 0.301 4.262 3.960 0.003 0.000 0.262 482 G HA3 0.301 4.262 3.960 0.003 0.000 0.262 482 G C 0.643 175.554 174.900 0.019 0.000 1.394 482 G CA 0.422 45.529 45.100 0.011 0.000 1.044 482 G HN 0.711 nan 8.290 nan 0.000 0.553 483 D N -0.891 119.527 120.400 0.031 0.000 2.194 483 D HA -0.082 4.560 4.640 0.003 0.000 0.204 483 D C 2.153 178.482 176.300 0.048 0.000 0.964 483 D CA 1.159 55.185 54.000 0.044 0.000 0.846 483 D CB -0.500 40.334 40.800 0.056 0.000 0.962 483 D HN 0.206 nan 8.370 nan 0.000 0.490 484 S N 1.571 117.295 115.700 0.041 0.000 2.389 484 S HA -0.119 4.353 4.470 0.003 0.000 0.231 484 S C -0.755 173.869 174.600 0.041 0.000 1.052 484 S CA 1.873 60.100 58.200 0.045 0.000 1.053 484 S CB -1.002 62.220 63.200 0.037 0.000 0.886 484 S HN 0.474 nan 8.310 nan 0.000 0.456 485 P HA 0.271 nan 4.420 nan 0.000 0.261 485 P C -0.057 177.263 177.300 0.033 0.000 1.268 485 P CA 0.275 63.390 63.100 0.025 0.000 0.833 485 P CB -0.085 31.620 31.700 0.009 0.000 1.231 486 I N 1.064 121.660 120.570 0.042 0.000 2.315 486 I HA 0.118 4.289 4.170 0.003 0.000 0.291 486 I C 1.920 178.083 176.117 0.078 0.000 1.006 486 I CA -0.790 60.538 61.300 0.048 0.000 1.265 486 I CB 1.234 39.256 38.000 0.037 0.000 1.387 486 I HN -0.237 nan 8.210 nan 0.000 0.475 487 I N 4.910 125.536 120.570 0.092 0.000 2.315 487 I HA -0.130 4.042 4.170 0.003 0.000 0.248 487 I C 2.433 178.658 176.117 0.180 0.000 1.117 487 I CA 1.338 62.734 61.300 0.160 0.000 1.404 487 I CB -1.111 36.993 38.000 0.173 0.000 1.071 487 I HN 0.788 nan 8.210 nan 0.000 0.419 488 G N 0.218 109.058 108.800 0.067 0.000 2.470 488 G HA2 -0.068 3.894 3.960 0.003 0.000 0.220 488 G HA3 -0.068 3.894 3.960 0.003 0.000 0.220 488 G C 1.591 176.530 174.900 0.064 0.000 1.121 488 G CA 1.062 46.157 45.100 -0.007 0.000 0.766 488 G HN 0.512 nan 8.290 nan 0.000 0.553 489 A N 0.124 123.003 122.820 0.099 0.000 2.164 489 A HA 0.542 4.864 4.320 0.003 0.000 0.218 489 A C 2.540 180.215 177.584 0.153 0.000 2.050 489 A CA 1.232 53.338 52.037 0.116 0.000 0.910 489 A CB -0.822 18.226 19.000 0.081 0.000 1.391 489 A HN 0.378 nan 8.150 nan 0.000 0.614 490 G N -1.061 107.814 108.800 0.125 0.000 2.443 490 G HA2 0.295 4.257 3.960 0.003 0.000 0.219 490 G HA3 0.295 4.257 3.960 0.003 0.000 0.219 490 G C 0.238 175.222 174.900 0.140 0.000 1.131 490 G CA 1.485 46.657 45.100 0.120 0.000 0.775 490 G HN 0.661 nan 8.290 nan 0.000 0.547 491 L N -1.675 119.641 121.223 0.155 0.000 2.549 491 L HA 0.774 5.116 4.340 0.003 0.000 0.259 491 L C -2.258 174.755 176.870 0.238 0.000 0.934 491 L CA -1.096 53.836 54.840 0.153 0.000 0.865 491 L CB 2.247 44.361 42.059 0.091 0.000 1.352 491 L HN -0.028 nan 8.230 nan 0.000 0.410 492 F N 4.519 124.485 119.950 0.027 0.000 2.596 492 F HA 0.806 5.334 4.527 0.002 0.000 0.311 492 F C -1.653 174.122 175.800 -0.042 0.000 1.116 492 F CA -0.603 57.402 58.000 0.009 0.000 0.957 492 F CB 2.095 41.130 39.000 0.057 0.000 1.250 492 F HN 0.224 nan 8.300 nan 0.000 0.444 493 V N 4.901 124.224 119.914 -0.985 0.000 2.569 493 V HA 0.387 4.509 4.120 0.003 0.000 0.301 493 V C -1.523 173.998 176.094 -0.955 0.000 1.044 493 V CA -0.686 61.222 62.300 -0.654 0.000 0.874 493 V CB 1.785 33.361 31.823 -0.412 0.000 1.002 493 V HN 0.674 nan 8.190 nan 0.000 0.424 494 D N 3.481 123.548 120.400 -0.555 0.000 2.549 494 D HA 0.245 4.886 4.640 0.003 0.000 0.251 494 D C 0.562 176.751 176.300 -0.184 0.000 1.153 494 D CA -0.425 53.327 54.000 -0.413 0.000 0.861 494 D CB 1.841 42.603 40.800 -0.063 0.000 1.207 494 D HN 0.430 nan 8.370 nan 0.000 0.543 495 N N 2.179 120.784 118.700 -0.158 0.000 2.520 495 N HA -0.121 4.621 4.740 0.003 0.000 0.185 495 N C 0.753 176.254 175.510 -0.014 0.000 1.068 495 N CA 0.915 53.921 53.050 -0.073 0.000 0.911 495 N CB 0.376 38.832 38.487 -0.052 0.000 0.961 495 N HN 0.413 nan 8.380 nan 0.000 0.446 496 E N -0.913 119.298 120.200 0.020 0.000 2.479 496 E HA 0.136 4.488 4.350 0.003 0.000 0.193 496 E C 0.998 177.614 176.600 0.026 0.000 1.049 496 E CA 0.193 56.613 56.400 0.032 0.000 0.870 496 E CB 0.730 30.463 29.700 0.055 0.000 0.944 496 E HN 0.530 nan 8.360 nan 0.000 0.492 497 I N -1.354 119.225 120.570 0.015 0.000 3.685 497 I HA 0.327 4.499 4.170 0.003 0.000 0.258 497 I C 1.030 177.148 176.117 0.002 0.000 1.135 497 I CA 0.258 61.568 61.300 0.017 0.000 1.436 497 I CB 0.907 38.930 38.000 0.037 0.000 1.670 497 I HN 0.056 nan 8.210 nan 0.000 0.424 498 G N 0.594 109.385 108.800 -0.014 0.000 2.315 498 G HA2 0.656 4.618 3.960 0.003 0.000 0.294 498 G HA3 0.656 4.618 3.960 0.003 0.000 0.294 498 G C -2.181 172.695 174.900 -0.040 0.000 1.300 498 G CA 0.087 45.178 45.100 -0.016 0.000 0.843 498 G HN 0.425 nan 8.290 nan 0.000 0.527 499 A N -1.328 121.477 122.820 -0.024 0.000 2.515 499 A HA 1.133 5.455 4.320 0.003 0.000 0.296 499 A C -0.221 177.373 177.584 0.017 0.000 1.094 499 A CA 0.233 52.249 52.037 -0.035 0.000 0.718 499 A CB 1.639 20.608 19.000 -0.051 0.000 1.307 499 A HN 2.586 nan 8.150 nan 0.000 0.408 500 A N 0.212 123.062 122.820 0.050 0.000 2.574 500 A HA 0.891 5.213 4.320 0.003 0.000 0.297 500 A C -0.439 177.215 177.584 0.116 0.000 1.062 500 A CA -0.026 52.057 52.037 0.076 0.000 0.686 500 A CB 1.265 20.299 19.000 0.057 0.000 1.285 500 A HN 1.611 nan 8.150 nan 0.000 0.403 501 T N -0.340 114.295 114.554 0.134 0.000 2.916 501 T HA 0.881 5.233 4.350 0.003 0.000 0.292 501 T C -0.089 174.721 174.700 0.183 0.000 1.055 501 T CA -0.095 62.091 62.100 0.144 0.000 1.009 501 T CB 1.824 70.752 68.868 0.101 0.000 1.118 501 T HN 1.891 nan 8.240 nan 0.000 0.497 502 A N 0.632 123.535 122.820 0.138 0.000 2.386 502 A HA 0.938 5.260 4.320 0.003 0.000 0.308 502 A C -0.182 177.352 177.584 -0.083 0.000 1.128 502 A CA -0.828 51.201 52.037 -0.013 0.000 0.789 502 A CB 1.949 20.966 19.000 0.028 0.000 1.325 502 A HN 0.906 nan 8.150 nan 0.000 0.437 503 T N -1.250 113.154 114.554 -0.250 0.000 2.883 503 T HA 0.758 5.110 4.350 0.003 0.000 0.301 503 T C -0.000 174.604 174.700 -0.159 0.000 1.158 503 T CA 0.833 62.878 62.100 -0.092 0.000 1.007 503 T CB 1.442 70.314 68.868 0.006 0.000 1.186 503 T HN 2.591 nan 8.240 nan 0.000 0.499 504 G N 1.655 110.437 108.800 -0.031 0.000 2.265 504 G HA2 0.028 3.990 3.960 0.003 0.000 0.246 504 G HA3 0.028 3.990 3.960 0.003 0.000 0.246 504 G C -1.395 173.413 174.900 -0.153 0.000 1.299 504 G CA -0.822 44.218 45.100 -0.100 0.000 1.117 504 G HN 0.944 nan 8.290 nan 0.000 0.485 505 H N 1.298 120.363 119.070 -0.008 0.000 3.160 505 H HA 0.382 4.939 4.556 0.002 0.000 0.257 505 H C 1.735 177.059 175.328 -0.006 0.000 1.140 505 H CA 1.052 57.098 56.048 -0.003 0.000 1.492 505 H CB 1.071 30.834 29.762 0.000 0.000 1.529 505 H HN 0.886 nan 8.280 nan 0.000 0.490 506 G N 3.118 111.958 108.800 0.066 0.000 2.469 506 G HA2 -0.349 3.613 3.960 0.003 0.000 0.219 506 G HA3 -0.349 3.613 3.960 0.003 0.000 0.219 506 G C 1.516 176.451 174.900 0.059 0.000 1.150 506 G CA 0.703 45.832 45.100 0.047 0.000 0.763 506 G HN 0.519 nan 8.290 nan 0.000 0.561 507 E N 0.616 120.857 120.200 0.068 0.000 2.114 507 E HA -0.137 4.215 4.350 0.003 0.000 0.199 507 E C 2.520 179.153 176.600 0.056 0.000 1.008 507 E CA 1.414 57.847 56.400 0.055 0.000 0.810 507 E CB -0.065 29.665 29.700 0.051 0.000 0.739 507 E HN 0.408 nan 8.360 nan 0.000 0.456 508 E N -0.286 119.956 120.200 0.070 0.000 2.216 508 E HA -0.047 4.305 4.350 0.003 0.000 0.192 508 E C 2.174 178.820 176.600 0.077 0.000 0.988 508 E CA 0.502 56.941 56.400 0.065 0.000 0.834 508 E CB -0.090 29.650 29.700 0.066 0.000 0.772 508 E HN 0.178 nan 8.360 nan 0.000 0.479 509 V N 1.349 121.307 119.914 0.074 0.000 2.488 509 V HA -0.142 3.980 4.120 0.003 0.000 0.246 509 V C 2.348 178.505 176.094 0.105 0.000 1.046 509 V CA 0.937 63.303 62.300 0.110 0.000 1.053 509 V CB -0.356 31.517 31.823 0.082 0.000 0.679 509 V HN 0.156 nan 8.190 nan 0.000 0.458 510 I N 0.148 120.761 120.570 0.072 0.000 2.179 510 I HA -0.269 3.902 4.170 0.003 0.000 0.242 510 I C 2.741 178.886 176.117 0.046 0.000 1.088 510 I CA 1.845 63.177 61.300 0.054 0.000 1.357 510 I CB -0.439 37.584 38.000 0.038 0.000 1.051 510 I HN 0.237 nan 8.210 nan 0.000 0.409 511 R N 0.922 121.451 120.500 0.047 0.000 2.105 511 R HA -0.194 4.147 4.340 0.003 0.000 0.239 511 R C 1.892 178.217 176.300 0.041 0.000 1.135 511 R CA 2.121 58.244 56.100 0.038 0.000 0.967 511 R CB -0.284 30.038 30.300 0.038 0.000 0.861 511 R HN 0.478 nan 8.270 nan 0.000 0.442 512 T N -2.476 112.116 114.554 0.063 0.000 3.145 512 T HA 0.181 4.532 4.350 0.003 0.000 0.255 512 T C 0.523 175.256 174.700 0.055 0.000 1.039 512 T CA 0.184 62.321 62.100 0.063 0.000 0.928 512 T CB 0.324 69.247 68.868 0.091 0.000 1.029 512 T HN 0.043 nan 8.240 nan 0.000 0.554 513 V N 0.965 120.911 119.914 0.053 0.000 5.578 513 V HA -0.276 3.846 4.120 0.003 0.000 0.275 513 V C 2.058 178.183 176.094 0.051 0.000 0.642 513 V CA 0.475 62.799 62.300 0.041 0.000 0.613 513 V CB -2.830 28.994 31.823 0.001 0.000 0.301 513 V HN 0.697 nan 8.190 nan 0.000 0.782 514 G N 0.515 109.392 108.800 0.128 0.000 2.631 514 G HA2 -0.342 3.620 3.960 0.003 0.000 0.219 514 G HA3 -0.342 3.620 3.960 0.003 0.000 0.219 514 G C 1.263 176.084 174.900 -0.132 0.000 1.214 514 G CA 1.723 46.911 45.100 0.147 0.000 0.785 514 G HN 0.613 nan 8.290 nan 0.000 0.596 515 T N -0.824 113.764 114.554 0.057 0.000 2.942 515 T HA -0.025 4.327 4.350 0.003 0.000 0.265 515 T C 2.028 176.728 174.700 0.001 0.000 1.062 515 T CA 1.398 63.515 62.100 0.029 0.000 1.139 515 T CB -0.197 68.797 68.868 0.212 0.000 0.883 515 T HN 0.526 nan 8.240 nan 0.000 0.468 516 H N 0.458 119.435 119.070 -0.155 0.000 2.389 516 H HA 0.059 4.616 4.556 0.003 0.000 0.299 516 H C 1.971 177.143 175.328 -0.261 0.000 1.081 516 H CA 1.244 57.051 56.048 -0.401 0.000 1.345 516 H CB -0.353 29.087 29.762 -0.538 0.000 1.393 516 H HN 0.225 nan 8.280 nan 0.000 0.520 517 L N -0.173 120.924 121.223 -0.210 0.000 2.017 517 L HA -0.114 4.228 4.340 0.003 0.000 0.208 517 L C 2.212 178.915 176.870 -0.279 0.000 1.073 517 L CA 1.365 56.062 54.840 -0.237 0.000 0.745 517 L CB -0.818 41.137 42.059 -0.173 0.000 0.894 517 L HN 0.222 nan 8.230 nan 0.000 0.432 518 V N -0.998 118.718 119.914 -0.330 0.000 2.255 518 V HA -0.306 3.815 4.120 0.003 0.000 0.247 518 V C 2.518 178.507 176.094 -0.176 0.000 1.051 518 V CA 1.846 63.968 62.300 -0.297 0.000 1.018 518 V CB -0.619 30.985 31.823 -0.366 0.000 0.641 518 V HN 0.363 nan 8.190 nan 0.000 0.445 519 V N -0.063 119.781 119.914 -0.118 0.000 2.407 519 V HA -0.226 3.895 4.120 0.003 0.000 0.248 519 V C 2.541 178.573 176.094 -0.105 0.000 1.055 519 V CA 2.133 64.413 62.300 -0.034 0.000 1.049 519 V CB -0.604 31.336 31.823 0.194 0.000 0.662 519 V HN 0.604 nan 8.190 nan 0.000 0.455 520 E N 0.291 120.342 120.200 -0.249 0.000 2.208 520 E HA -0.128 4.223 4.350 0.003 0.000 0.193 520 E C 1.983 178.499 176.600 -0.140 0.000 0.988 520 E CA 1.163 57.426 56.400 -0.228 0.000 0.828 520 E CB -0.300 29.182 29.700 -0.363 0.000 0.763 520 E HN 0.566 nan 8.360 nan 0.000 0.478 521 L N -0.422 120.715 121.223 -0.143 0.000 2.072 521 L HA -0.084 4.258 4.340 0.003 0.000 0.205 521 L C 2.543 179.363 176.870 -0.082 0.000 1.079 521 L CA 1.095 55.870 54.840 -0.109 0.000 0.752 521 L CB -0.358 41.626 42.059 -0.125 0.000 0.906 521 L HN 0.230 nan 8.230 nan 0.000 0.436 522 M N -0.531 119.024 119.600 -0.075 0.000 2.213 522 M HA -0.212 4.270 4.480 0.003 0.000 0.263 522 M C 1.918 178.198 176.300 -0.033 0.000 1.062 522 M CA 1.425 56.697 55.300 -0.047 0.000 1.105 522 M CB -0.598 31.982 32.600 -0.033 0.000 1.385 522 M HN 0.244 nan 8.290 nan 0.000 0.417 523 N N 0.714 119.395 118.700 -0.033 0.000 2.289 523 N HA -0.159 4.582 4.740 0.003 0.000 0.184 523 N C 1.367 176.865 175.510 -0.021 0.000 1.016 523 N CA 1.346 54.387 53.050 -0.015 0.000 0.872 523 N CB -0.014 38.466 38.487 -0.012 0.000 0.973 523 N HN 0.442 nan 8.380 nan 0.000 0.433 524 Q N -1.672 118.106 119.800 -0.036 0.000 2.444 524 Q HA 0.211 4.552 4.340 0.003 0.000 0.206 524 Q C 0.583 176.565 176.000 -0.030 0.000 0.948 524 Q CA 0.515 56.299 55.803 -0.033 0.000 0.946 524 Q CB 0.441 29.153 28.738 -0.043 0.000 1.027 524 Q HN 0.510 nan 8.270 nan 0.000 0.513 525 G N 0.801 109.583 108.800 -0.030 0.000 2.229 525 G HA2 -0.207 3.755 3.960 0.003 0.000 0.189 525 G HA3 -0.207 3.755 3.960 0.003 0.000 0.189 525 G C 0.007 174.888 174.900 -0.033 0.000 1.000 525 G CA -0.636 44.449 45.100 -0.026 0.000 0.663 525 G HN 0.147 nan 8.290 nan 0.000 0.493 526 R N 1.895 122.369 120.500 -0.043 0.000 2.679 526 R HA 0.465 4.807 4.340 0.003 0.000 0.268 526 R C 1.483 177.756 176.300 -0.045 0.000 1.044 526 R CA 0.855 56.925 56.100 -0.050 0.000 1.105 526 R CB 0.380 30.640 30.300 -0.067 0.000 0.989 526 R HN 0.418 nan 8.270 nan 0.000 0.447 527 T N 0.480 115.007 114.554 -0.045 0.000 2.813 527 T HA 0.108 4.460 4.350 0.003 0.000 0.297 527 T C -1.693 172.983 174.700 -0.041 0.000 1.036 527 T CA -1.531 60.545 62.100 -0.040 0.000 1.044 527 T CB 0.867 69.709 68.868 -0.043 0.000 0.993 527 T HN 0.316 nan 8.240 nan 0.000 0.535 528 P HA -0.182 nan 4.420 nan 0.000 0.216 528 P C 1.766 179.051 177.300 -0.025 0.000 1.157 528 P CA 1.331 64.417 63.100 -0.023 0.000 0.880 528 P CB 0.024 31.725 31.700 0.002 0.000 0.791 529 Q N -0.340 119.445 119.800 -0.024 0.000 2.124 529 Q HA -0.205 4.136 4.340 0.003 0.000 0.202 529 Q C 2.255 178.236 176.000 -0.031 0.000 0.977 529 Q CA 1.730 57.536 55.803 0.005 0.000 0.850 529 Q CB -0.672 28.076 28.738 0.017 0.000 0.901 529 Q HN 0.280 nan 8.270 nan 0.000 0.429 530 Q N -0.757 119.006 119.800 -0.062 0.000 2.079 530 Q HA -0.090 4.252 4.340 0.003 0.000 0.200 530 Q C 2.075 178.007 176.000 -0.115 0.000 0.974 530 Q CA 1.329 57.073 55.803 -0.098 0.000 0.840 530 Q CB -0.246 28.444 28.738 -0.081 0.000 0.898 530 Q HN 0.512 nan 8.270 nan 0.000 0.430 531 A N 0.269 123.032 122.820 -0.095 0.000 1.877 531 A HA -0.212 4.110 4.320 0.003 0.000 0.216 531 A C 2.322 179.819 177.584 -0.145 0.000 1.186 531 A CA 1.399 53.365 52.037 -0.119 0.000 0.620 531 A CB -1.054 17.882 19.000 -0.106 0.000 0.822 531 A HN 0.509 nan 8.150 nan 0.000 0.443 532 C N -0.838 118.408 119.300 -0.091 0.000 2.413 532 C HA -0.085 4.377 4.460 0.003 0.000 0.276 532 C C 2.717 177.712 174.990 0.009 0.000 1.248 532 C CA 1.419 60.430 59.018 -0.013 0.000 1.742 532 C CB -1.016 26.800 27.740 0.128 0.000 2.017 532 C HN 0.729 nan 8.230 nan 0.000 0.481 533 K N 0.944 121.242 120.400 -0.170 0.000 2.002 533 K HA -0.218 4.104 4.320 0.003 0.000 0.209 533 K C 2.122 178.529 176.600 -0.322 0.000 1.048 533 K CA 1.845 57.792 56.287 -0.566 0.000 0.930 533 K CB -0.314 31.712 32.500 -0.790 0.000 0.714 533 K HN 0.579 nan 8.250 nan 0.000 0.438 534 E N -0.267 119.804 120.200 -0.215 0.000 2.153 534 E HA -0.184 4.168 4.350 0.003 0.000 0.194 534 E C 1.625 178.167 176.600 -0.097 0.000 0.988 534 E CA 0.964 57.279 56.400 -0.142 0.000 0.811 534 E CB -0.055 29.569 29.700 -0.127 0.000 0.746 534 E HN 0.427 nan 8.360 nan 0.000 0.466 535 A N 0.399 123.150 122.820 -0.115 0.000 1.872 535 A HA -0.088 4.234 4.320 0.003 0.000 0.214 535 A C 2.397 180.032 177.584 0.084 0.000 1.187 535 A CA 1.170 53.141 52.037 -0.111 0.000 0.614 535 A CB -0.658 18.103 19.000 -0.399 0.000 0.826 535 A HN 0.213 nan 8.150 nan 0.000 0.442 536 V N 0.409 120.449 119.914 0.211 0.000 2.332 536 V HA -0.309 3.813 4.120 0.003 0.000 0.248 536 V C 2.402 178.589 176.094 0.155 0.000 1.055 536 V CA 2.460 64.931 62.300 0.285 0.000 1.038 536 V CB -0.859 31.209 31.823 0.407 0.000 0.651 536 V HN 0.662 nan 8.190 nan 0.000 0.450 537 E N -0.657 119.581 120.200 0.063 0.000 2.204 537 E HA -0.191 4.161 4.350 0.003 0.000 0.195 537 E C 2.469 179.090 176.600 0.035 0.000 0.990 537 E CA 0.802 57.224 56.400 0.037 0.000 0.821 537 E CB -0.138 29.549 29.700 -0.022 0.000 0.750 537 E HN 0.511 nan 8.360 nan 0.000 0.477 538 R N 0.365 120.882 120.500 0.028 0.000 2.075 538 R HA -0.054 4.287 4.340 0.003 0.000 0.232 538 R C 2.386 178.716 176.300 0.050 0.000 1.126 538 R CA 0.951 57.066 56.100 0.024 0.000 0.963 538 R CB -0.224 30.081 30.300 0.008 0.000 0.858 538 R HN 0.221 nan 8.270 nan 0.000 0.435 539 I N 0.497 121.119 120.570 0.085 0.000 2.226 539 I HA -0.258 3.913 4.170 0.003 0.000 0.245 539 I C 2.296 178.457 176.117 0.073 0.000 1.100 539 I CA 1.138 62.494 61.300 0.092 0.000 1.374 539 I CB -0.327 37.755 38.000 0.136 0.000 1.057 539 I HN -0.025 nan 8.210 nan 0.000 0.413 540 V N 1.049 121.010 119.914 0.078 0.000 2.332 540 V HA -0.303 3.818 4.120 0.003 0.000 0.248 540 V C 2.444 178.567 176.094 0.047 0.000 1.055 540 V CA 1.914 64.255 62.300 0.067 0.000 1.038 540 V CB -0.714 31.157 31.823 0.079 0.000 0.651 540 V HN 0.391 nan 8.190 nan 0.000 0.450 541 K N -0.216 120.208 120.400 0.039 0.000 2.063 541 K HA -0.129 4.193 4.320 0.003 0.000 0.208 541 K C 2.002 178.617 176.600 0.025 0.000 1.048 541 K CA 1.697 58.000 56.287 0.027 0.000 0.928 541 K CB -0.314 32.198 32.500 0.019 0.000 0.713 541 K HN 0.398 nan 8.250 nan 0.000 0.442 542 I N 0.233 120.820 120.570 0.029 0.000 2.202 542 I HA -0.245 3.926 4.170 0.003 0.000 0.242 542 I C 2.339 178.470 176.117 0.024 0.000 1.091 542 I CA 0.809 62.124 61.300 0.025 0.000 1.368 542 I CB -0.298 37.720 38.000 0.030 0.000 1.058 542 I HN 0.040 nan 8.210 nan 0.000 0.410 543 V N 1.225 121.156 119.914 0.028 0.000 2.392 543 V HA -0.311 3.810 4.120 0.003 0.000 0.249 543 V C 2.128 178.233 176.094 0.018 0.000 1.059 543 V CA 2.567 64.879 62.300 0.021 0.000 1.051 543 V CB -0.735 31.101 31.823 0.022 0.000 0.658 543 V HN 0.569 nan 8.190 nan 0.000 0.455 544 N N 0.245 118.958 118.700 0.022 0.000 2.106 544 N HA -0.222 4.519 4.740 0.003 0.000 0.188 544 N C 2.049 177.568 175.510 0.015 0.000 1.029 544 N CA 1.786 54.847 53.050 0.019 0.000 0.848 544 N CB -0.212 38.287 38.487 0.021 0.000 1.007 544 N HN 0.533 nan 8.380 nan 0.000 0.423 545 R N 0.307 120.815 120.500 0.014 0.000 2.159 545 R HA -0.017 4.325 4.340 0.003 0.000 0.237 545 R C 1.717 178.023 176.300 0.010 0.000 1.131 545 R CA 1.185 57.291 56.100 0.011 0.000 0.982 545 R CB -0.047 30.259 30.300 0.011 0.000 0.868 545 R HN 0.280 nan 8.270 nan 0.000 0.453 546 R N -0.428 120.078 120.500 0.011 0.000 2.334 546 R HA 0.120 4.462 4.340 0.003 0.000 0.220 546 R C 0.614 176.918 176.300 0.007 0.000 0.917 546 R CA 0.480 56.585 56.100 0.008 0.000 1.073 546 R CB 0.706 31.011 30.300 0.008 0.000 1.056 546 R HN 0.312 nan 8.270 nan 0.000 0.506 547 G N 2.135 110.940 108.800 0.008 0.000 2.221 547 G HA2 -0.273 3.689 3.960 0.003 0.000 0.265 547 G HA3 -0.273 3.689 3.960 0.003 0.000 0.265 547 G C -0.163 174.740 174.900 0.005 0.000 1.041 547 G CA 0.323 45.427 45.100 0.007 0.000 0.807 547 G HN 0.115 nan 8.290 nan 0.000 0.502 548 K N -0.269 120.134 120.400 0.005 0.000 2.211 548 K HA 0.424 4.745 4.320 0.003 0.000 0.237 548 K C -0.233 176.368 176.600 0.003 0.000 1.002 548 K CA -1.101 55.186 56.287 -0.000 0.000 0.885 548 K CB 0.978 33.475 32.500 -0.006 0.000 1.136 548 K HN 0.135 nan 8.250 nan 0.000 0.448 549 N N 1.833 120.532 118.700 -0.002 0.000 2.425 549 N HA 0.060 4.802 4.740 0.003 0.000 0.268 549 N C 0.702 176.215 175.510 0.005 0.000 0.991 549 N CA -0.190 52.863 53.050 0.005 0.000 0.931 549 N CB 1.066 39.556 38.487 0.004 0.000 1.130 549 N HN 0.367 nan 8.380 nan 0.000 0.493 550 L N 4.608 125.843 121.223 0.019 0.000 2.187 550 L HA -0.095 4.247 4.340 0.003 0.000 0.213 550 L C 2.039 178.927 176.870 0.029 0.000 1.100 550 L CA 1.699 56.556 54.840 0.029 0.000 0.765 550 L CB -0.324 41.763 42.059 0.047 0.000 0.904 550 L HN 0.548 nan 8.230 nan 0.000 0.437 551 K N -0.302 120.113 120.400 0.026 0.000 2.283 551 K HA -0.121 4.200 4.320 0.003 0.000 0.202 551 K C 1.222 177.834 176.600 0.020 0.000 1.048 551 K CA 1.184 57.487 56.287 0.027 0.000 0.948 551 K CB -0.221 32.294 32.500 0.023 0.000 0.742 551 K HN 0.383 nan 8.250 nan 0.000 0.458 552 D N 0.102 120.500 120.400 -0.003 0.000 2.328 552 D HA 0.032 4.674 4.640 0.003 0.000 0.226 552 D C -0.124 176.118 176.300 -0.096 0.000 1.066 552 D CA 0.380 54.359 54.000 -0.035 0.000 0.861 552 D CB 0.353 41.119 40.800 -0.057 0.000 0.912 552 D HN 0.110 nan 8.370 nan 0.000 0.521 553 I N 0.649 121.205 120.570 -0.024 0.000 2.619 553 I HA 0.260 4.432 4.170 0.003 0.000 0.292 553 I C -0.498 175.719 176.117 0.167 0.000 1.100 553 I CA -0.767 60.532 61.300 -0.002 0.000 1.043 553 I CB 2.231 40.225 38.000 -0.010 0.000 1.239 553 I HN -0.264 nan 8.210 nan 0.000 0.420 554 Q N 4.512 124.510 119.800 0.331 0.000 2.304 554 Q HA 0.719 5.061 4.340 0.003 0.000 0.270 554 Q C -2.135 173.889 176.000 0.041 0.000 1.035 554 Q CA -0.468 55.416 55.803 0.135 0.000 0.781 554 Q CB 2.254 31.061 28.738 0.115 0.000 1.261 554 Q HN 0.472 nan 8.270 nan 0.000 0.444 555 V N 2.905 122.762 119.914 -0.095 0.000 2.686 555 V HA 0.962 5.084 4.120 0.003 0.000 0.306 555 V C -0.149 175.654 176.094 -0.484 0.000 1.065 555 V CA -0.218 61.910 62.300 -0.287 0.000 0.894 555 V CB 2.078 33.751 31.823 -0.251 0.000 1.004 555 V HN 0.824 nan 8.190 nan 0.000 0.424 556 G N 2.760 111.089 108.800 -0.785 0.000 2.563 556 G HA2 0.819 4.781 3.960 0.003 0.000 0.302 556 G HA3 0.819 4.781 3.960 0.003 0.000 0.302 556 G C -1.809 172.517 174.900 -0.956 0.000 1.301 556 G CA -0.471 44.059 45.100 -0.950 0.000 0.965 556 G HN 0.339 nan 8.290 nan 0.000 0.480 557 F N 0.203 119.987 119.950 -0.278 0.000 2.565 557 F HA 0.633 5.162 4.527 0.002 0.000 0.313 557 F C 0.416 176.143 175.800 -0.123 0.000 1.091 557 F CA -0.985 56.927 58.000 -0.148 0.000 0.915 557 F CB 2.323 41.286 39.000 -0.062 0.000 1.208 557 F HN 0.529 nan 8.300 nan 0.000 0.453 558 I N 0.485 121.109 120.570 0.091 0.000 2.646 558 I HA 1.029 5.200 4.170 0.003 0.000 0.299 558 I C -0.987 175.136 176.117 0.011 0.000 1.036 558 I CA -0.879 60.389 61.300 -0.053 0.000 1.074 558 I CB 2.045 39.968 38.000 -0.130 0.000 1.258 558 I HN 0.648 nan 8.210 nan 0.000 0.430 559 A N 4.757 127.567 122.820 -0.016 0.000 2.587 559 A HA 0.903 5.225 4.320 0.003 0.000 0.293 559 A C -1.888 175.726 177.584 0.051 0.000 1.087 559 A CA -0.570 51.479 52.037 0.021 0.000 0.692 559 A CB 2.072 21.076 19.000 0.007 0.000 1.291 559 A HN 0.743 nan 8.150 nan 0.000 0.407 560 L N 1.559 122.812 121.223 0.050 0.000 2.482 560 L HA 0.588 4.929 4.340 0.003 0.000 0.263 560 L C -0.719 176.178 176.870 0.044 0.000 0.957 560 L CA -0.290 54.596 54.840 0.076 0.000 0.836 560 L CB 2.177 44.280 42.059 0.073 0.000 1.324 560 L HN 1.014 nan 8.230 nan 0.000 0.406 561 N N 2.331 121.059 118.700 0.048 0.000 2.563 561 N HA 0.361 5.102 4.740 0.003 0.000 0.288 561 N C 0.295 175.823 175.510 0.029 0.000 1.246 561 N CA -0.566 52.500 53.050 0.026 0.000 0.946 561 N CB 0.532 39.029 38.487 0.018 0.000 1.213 561 N HN 0.291 nan 8.380 nan 0.000 0.578 562 K N 0.172 120.583 120.400 0.018 0.000 2.281 562 K HA -0.063 4.259 4.320 0.003 0.000 0.203 562 K C 0.697 177.314 176.600 0.027 0.000 1.046 562 K CA 1.203 57.501 56.287 0.018 0.000 0.938 562 K CB -0.332 32.175 32.500 0.012 0.000 0.737 562 K HN 0.628 nan 8.250 nan 0.000 0.458 563 K N -0.623 119.797 120.400 0.032 0.000 2.444 563 K HA 0.086 4.408 4.320 0.003 0.000 0.193 563 K C 0.821 177.458 176.600 0.062 0.000 1.024 563 K CA 0.490 56.801 56.287 0.040 0.000 1.077 563 K CB 0.307 32.826 32.500 0.032 0.000 0.833 563 K HN 0.252 nan 8.250 nan 0.000 0.517 564 G N 1.777 110.622 108.800 0.075 0.000 2.148 564 G HA2 -0.310 3.652 3.960 0.003 0.000 0.254 564 G HA3 -0.310 3.652 3.960 0.003 0.000 0.254 564 G C -0.361 174.639 174.900 0.167 0.000 0.981 564 G CA 0.043 45.213 45.100 0.117 0.000 0.670 564 G HN 0.414 nan 8.290 nan 0.000 0.528 565 E N -0.448 119.820 120.200 0.113 0.000 2.398 565 E HA 0.526 4.878 4.350 0.003 0.000 0.263 565 E C 0.278 176.966 176.600 0.148 0.000 1.046 565 E CA 0.106 56.553 56.400 0.078 0.000 0.908 565 E CB 0.355 30.058 29.700 0.005 0.000 0.963 565 E HN 0.702 nan 8.360 nan 0.000 0.431 566 Y N -0.999 119.324 120.300 0.039 0.000 2.638 566 Y HA 0.855 5.407 4.550 0.002 0.000 0.339 566 Y C -0.107 175.800 175.900 0.010 0.000 1.084 566 Y CA -1.089 57.025 58.100 0.023 0.000 1.068 566 Y CB 1.624 40.116 38.460 0.054 0.000 1.294 566 Y HN 0.530 nan 8.280 nan 0.000 0.480 567 G N -0.249 108.621 108.800 0.118 0.000 2.547 567 G HA2 0.742 4.703 3.960 0.003 0.000 0.291 567 G HA3 0.742 4.703 3.960 0.003 0.000 0.291 567 G C -2.210 172.637 174.900 -0.089 0.000 1.471 567 G CA -0.411 44.694 45.100 0.008 0.000 0.798 567 G HN 1.435 nan 8.290 nan 0.000 0.504 568 A N -0.640 122.161 122.820 -0.032 0.000 2.610 568 A HA 0.922 5.243 4.320 0.003 0.000 0.291 568 A C -2.068 175.666 177.584 0.251 0.000 1.086 568 A CA -0.655 51.372 52.037 -0.015 0.000 0.677 568 A CB 1.787 20.603 19.000 -0.306 0.000 1.278 568 A HN 1.965 nan 8.150 nan 0.000 0.414 569 Y N -0.917 119.453 120.300 0.116 0.000 2.604 569 Y HA 0.503 5.055 4.550 0.003 0.000 0.331 569 Y C -0.229 175.724 175.900 0.089 0.000 1.158 569 Y CA -0.209 57.974 58.100 0.139 0.000 1.056 569 Y CB 1.642 40.170 38.460 0.115 0.000 1.330 569 Y HN 1.521 nan 8.280 nan 0.000 0.457 570 C N 1.998 121.212 119.300 -0.142 0.000 3.336 570 C HA 0.612 5.074 4.460 0.003 0.000 0.352 570 C C 0.882 175.879 174.990 0.012 0.000 1.567 570 C CA -0.840 58.130 59.018 -0.080 0.000 1.328 570 C CB 0.809 28.441 27.740 -0.180 0.000 1.922 570 C HN 0.923 nan 8.230 nan 0.000 0.439 571 I N 0.566 121.147 120.570 0.019 0.000 2.429 571 I HA -0.001 4.171 4.170 0.003 0.000 0.247 571 I C 0.986 177.167 176.117 0.107 0.000 1.099 571 I CA 1.194 62.549 61.300 0.092 0.000 1.422 571 I CB -0.185 37.855 38.000 0.066 0.000 1.112 571 I HN 0.673 nan 8.210 nan 0.000 0.430 572 Q N 0.964 120.783 119.800 0.032 0.000 2.399 572 Q HA 0.250 4.592 4.340 0.003 0.000 0.276 572 Q C -1.172 174.676 176.000 -0.253 0.000 1.098 572 Q CA -0.958 54.807 55.803 -0.063 0.000 0.827 572 Q CB 1.903 30.616 28.738 -0.043 0.000 1.386 572 Q HN 0.145 nan 8.270 nan 0.000 0.443 573 D N -0.958 118.999 120.400 -0.738 0.000 2.371 573 D HA 0.310 4.952 4.640 0.003 0.000 0.242 573 D C 0.890 177.000 176.300 -0.316 0.000 1.218 573 D CA 0.425 53.860 54.000 -0.943 0.000 0.945 573 D CB 0.378 40.244 40.800 -1.557 0.000 1.137 573 D HN 0.765 nan 8.370 nan 0.000 0.464 574 G N -1.266 107.421 108.800 -0.188 0.000 2.175 574 G HA2 -0.220 3.741 3.960 0.003 0.000 0.244 574 G HA3 -0.220 3.741 3.960 0.003 0.000 0.244 574 G C -0.122 174.858 174.900 0.134 0.000 0.982 574 G CA 0.093 45.185 45.100 -0.014 0.000 0.641 574 G HN 0.619 nan 8.290 nan 0.000 0.527 575 F N 2.132 122.049 119.950 -0.055 0.000 2.408 575 F HA 0.723 5.251 4.527 0.003 0.000 0.344 575 F C 0.162 175.901 175.800 -0.102 0.000 1.112 575 F CA -1.058 56.826 58.000 -0.192 0.000 1.096 575 F CB 0.791 39.553 39.000 -0.396 0.000 1.129 575 F HN 0.152 nan 8.300 nan 0.000 0.486 576 N N 4.008 122.191 118.700 -0.863 0.000 2.890 576 N HA 0.723 5.464 4.740 0.003 0.000 0.317 576 N C -1.726 173.156 175.510 -1.046 0.000 1.355 576 N CA -0.713 51.894 53.050 -0.737 0.000 0.803 576 N CB 1.799 40.057 38.487 -0.381 0.000 1.465 576 N HN 0.499 nan 8.380 nan 0.000 0.591 577 F N -2.056 117.521 119.950 -0.621 0.000 2.668 577 F HA 0.852 5.381 4.527 0.004 0.000 0.309 577 F C -1.607 174.067 175.800 -0.210 0.000 1.117 577 F CA -1.422 56.337 58.000 -0.400 0.000 0.951 577 F CB 0.919 39.763 39.000 -0.259 0.000 1.323 577 F HN 0.414 nan 8.300 nan 0.000 0.451 578 A N 1.729 124.491 122.820 -0.097 0.000 2.292 578 A HA 0.802 5.124 4.320 0.003 0.000 0.319 578 A C -1.332 176.217 177.584 -0.058 0.000 1.206 578 A CA -0.770 51.177 52.037 -0.150 0.000 0.835 578 A CB 1.091 20.030 19.000 -0.100 0.000 1.164 578 A HN 0.995 nan 8.150 nan 0.000 0.505 579 V N 3.059 122.872 119.914 -0.169 0.000 2.531 579 V HA 0.467 4.589 4.120 0.003 0.000 0.301 579 V C -0.725 175.243 176.094 -0.210 0.000 1.034 579 V CA -0.562 61.609 62.300 -0.216 0.000 0.865 579 V CB 1.450 33.021 31.823 -0.421 0.000 0.995 579 V HN 0.940 nan 8.190 nan 0.000 0.424 580 H N 4.037 122.935 119.070 -0.286 0.000 2.823 580 H HA 0.663 5.221 4.556 0.004 0.000 0.332 580 H C -1.145 173.875 175.328 -0.513 0.000 0.980 580 H CA -0.802 54.970 56.048 -0.460 0.000 1.286 580 H CB 1.910 31.363 29.762 -0.514 0.000 1.541 580 H HN 0.961 nan 8.280 nan 0.000 0.521 581 D N 1.368 121.622 120.400 -0.243 0.000 2.898 581 D HA 0.099 4.741 4.640 0.003 0.000 0.266 581 D C 0.739 176.979 176.300 -0.101 0.000 1.173 581 D CA -0.514 53.421 54.000 -0.109 0.000 1.078 581 D CB 0.638 41.471 40.800 0.055 0.000 1.326 581 D HN 0.404 nan 8.370 nan 0.000 0.622 582 Q N -0.840 119.071 119.800 0.187 0.000 2.369 582 Q HA 0.018 4.360 4.340 0.003 0.000 0.206 582 Q C 1.339 177.390 176.000 0.085 0.000 0.963 582 Q CA 0.852 56.787 55.803 0.219 0.000 0.894 582 Q CB -0.006 28.876 28.738 0.240 0.000 0.965 582 Q HN 0.330 nan 8.270 nan 0.000 0.475 583 K N -0.259 120.157 120.400 0.026 0.000 2.366 583 K HA 0.052 4.374 4.320 0.003 0.000 0.198 583 K C 0.615 177.163 176.600 -0.086 0.000 1.044 583 K CA 0.537 56.819 56.287 -0.009 0.000 0.973 583 K CB 0.449 32.950 32.500 0.002 0.000 0.767 583 K HN 0.254 nan 8.250 nan 0.000 0.475 584 G N 0.732 109.412 108.800 -0.200 0.000 2.334 584 G HA2 -0.145 3.817 3.960 0.003 0.000 0.315 584 G HA3 -0.145 3.817 3.960 0.003 0.000 0.315 584 G C -1.875 172.624 174.900 -0.668 0.000 1.284 584 G CA -0.994 43.865 45.100 -0.401 0.000 0.985 584 G HN 0.095 nan 8.290 nan 0.000 0.504 585 N N 0.628 118.853 118.700 -0.793 0.000 2.400 585 N HA 0.733 5.475 4.740 0.003 0.000 0.288 585 N C 0.147 175.431 175.510 -0.376 0.000 1.024 585 N CA -0.582 52.028 53.050 -0.733 0.000 0.894 585 N CB 0.858 38.879 38.487 -0.776 0.000 1.173 585 N HN 0.862 nan 8.380 nan 0.000 0.487 586 R N 1.946 122.270 120.500 -0.293 0.000 2.739 586 R HA 0.488 4.830 4.340 0.003 0.000 0.271 586 R C -1.757 174.387 176.300 -0.260 0.000 1.010 586 R CA -0.939 55.023 56.100 -0.231 0.000 0.897 586 R CB 0.696 30.883 30.300 -0.187 0.000 1.236 586 R HN 0.329 nan 8.270 nan 0.000 0.466 587 L N 1.672 122.746 121.223 -0.248 0.000 2.265 587 L HA 0.407 4.749 4.340 0.003 0.000 0.289 587 L C -0.456 176.194 176.870 -0.367 0.000 1.033 587 L CA 0.137 54.788 54.840 -0.315 0.000 0.814 587 L CB 1.073 43.000 42.059 -0.221 0.000 1.203 587 L HN 0.638 nan 8.230 nan 0.000 0.423 588 E N 2.427 122.250 120.200 -0.629 0.000 2.235 588 E HA 0.541 4.892 4.350 0.003 0.000 0.265 588 E C -0.905 175.351 176.600 -0.573 0.000 0.940 588 E CA -0.831 55.221 56.400 -0.580 0.000 0.819 588 E CB 1.706 31.042 29.700 -0.607 0.000 1.206 588 E HN 0.425 nan 8.360 nan 0.000 0.409 589 T N 3.454 117.877 114.554 -0.219 0.000 2.842 589 T HA 0.313 4.664 4.350 0.003 0.000 0.308 589 T C -2.135 172.642 174.700 0.128 0.000 1.041 589 T CA -1.338 60.727 62.100 -0.057 0.000 0.964 589 T CB 0.874 69.731 68.868 -0.019 0.000 0.972 589 T HN 0.314 nan 8.240 nan 0.000 0.460 590 P HA 0.322 nan 4.420 nan 0.000 0.274 590 P C 0.534 177.917 177.300 0.138 0.000 1.260 590 P CA -0.364 62.904 63.100 0.279 0.000 0.793 590 P CB 0.494 32.411 31.700 0.361 0.000 1.048 591 G N -0.440 108.352 108.800 -0.012 0.000 2.569 591 G HA2 0.495 4.456 3.960 0.003 0.000 0.249 591 G HA3 0.495 4.456 3.960 0.003 0.000 0.249 591 G C -0.709 173.752 174.900 -0.731 0.000 1.216 591 G CA -0.511 44.429 45.100 -0.268 0.000 0.845 591 G HN 0.508 nan 8.290 nan 0.000 0.568 592 F N -1.556 118.067 119.950 -0.545 0.000 2.603 592 F HA 0.741 5.268 4.527 -0.000 0.000 0.317 592 F C 0.736 176.450 175.800 -0.143 0.000 1.066 592 F CA -1.051 56.657 58.000 -0.488 0.000 0.941 592 F CB 1.608 40.491 39.000 -0.195 0.000 1.291 592 F HN 0.535 nan 8.300 nan 0.000 0.472 593 A N 0.779 123.730 122.820 0.219 0.000 1.984 593 A HA 0.258 4.580 4.320 0.003 0.000 0.214 593 A C 0.615 178.335 177.584 0.226 0.000 1.173 593 A CA 0.609 52.809 52.037 0.271 0.000 0.673 593 A CB -0.330 18.848 19.000 0.296 0.000 0.830 593 A HN 0.679 nan 8.150 nan 0.000 0.453 594 L N 0.000 121.398 121.223 0.292 0.000 2.949 594 L HA 0.000 4.342 4.340 0.003 0.000 0.249 594 L CA 0.000 54.974 54.840 0.224 0.000 0.813 594 L CB 0.000 42.153 42.059 0.157 0.000 0.961 594 L HN 0.000 nan 8.230 nan 0.000 0.502