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 2xyn_1_B DATA FIRST_RESID 280 DATA SEQUENCE KWEMERTDIT MKHKLGGGQY GEVYVGVWKK YSLTVAVKTL XXDTMEVEEF DATA SEQUENCE LKEAAVMKEI KHPNLVQLLG VCTLEPPFYI VTEYMPYGNL LDYLRECNRE DATA SEQUENCE EVTAVVLLYM ATQISSAMEY LEKKNFIHRD LAARNCLVGE NHVVKVADFG DATA SEQUENCE LSRLMTGDTY TAHAGAKFPI KWTAPESLAY NTFSIKSDVW AFGVLLWEIA DATA SEQUENCE TYGMSPYPGI DLSQVYDLLE KGYRMEQPEG CPPKVYELMR ACWKWSPADR DATA SEQUENCE PSFAETHQAF ETMFHD 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 280 K HA 0.000 nan 4.320 nan 0.000 0.191 280 K C 0.000 176.557 176.600 -0.071 0.000 0.988 280 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 280 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 281 W N 3.255 124.557 121.300 0.002 0.000 3.003 281 W HA 0.256 4.917 4.660 0.001 0.000 0.257 281 W C 0.798 177.309 176.519 -0.013 0.000 1.308 281 W CA -0.067 57.279 57.345 0.002 0.000 1.529 281 W CB 0.433 29.890 29.460 -0.005 0.000 1.115 281 W HN -0.050 nan 8.180 nan 0.000 0.659 282 E N 1.334 121.631 120.200 0.162 0.000 2.422 282 E HA 0.198 4.548 4.350 0.001 0.000 0.260 282 E C 0.150 176.771 176.600 0.035 0.000 1.108 282 E CA 0.523 56.964 56.400 0.068 0.000 0.943 282 E CB 0.563 30.276 29.700 0.021 0.000 0.961 282 E HN 0.149 nan 8.360 nan 0.000 0.443 283 M N -1.967 117.625 119.600 -0.013 0.000 2.490 283 M HA 0.284 4.764 4.480 0.001 0.000 0.286 283 M C -1.052 175.208 176.300 -0.066 0.000 1.185 283 M CA -0.824 54.453 55.300 -0.040 0.000 0.912 283 M CB 1.844 34.372 32.600 -0.119 0.000 1.744 283 M HN -0.103 nan 8.290 nan 0.000 0.494 284 E N 1.668 121.841 120.200 -0.046 0.000 2.257 284 E HA 0.178 4.528 4.350 0.001 0.000 0.278 284 E C 0.927 177.493 176.600 -0.056 0.000 1.049 284 E CA -0.053 56.320 56.400 -0.045 0.000 0.876 284 E CB 1.016 30.710 29.700 -0.011 0.000 1.035 284 E HN 0.792 nan 8.360 nan 0.000 0.419 285 R N 1.475 121.942 120.500 -0.056 0.000 2.200 285 R HA -0.182 4.158 4.340 0.001 0.000 0.234 285 R C 1.862 178.174 176.300 0.021 0.000 1.127 285 R CA 2.046 58.151 56.100 0.008 0.000 0.989 285 R CB -1.022 29.239 30.300 -0.066 0.000 0.869 285 R HN 0.560 nan 8.270 nan 0.000 0.459 286 T N -0.941 113.612 114.554 -0.002 0.000 2.881 286 T HA -0.114 4.236 4.350 0.001 0.000 0.270 286 T C 1.170 175.888 174.700 0.029 0.000 1.068 286 T CA 1.234 63.342 62.100 0.014 0.000 1.131 286 T CB -0.229 68.646 68.868 0.010 0.000 0.871 286 T HN 0.182 nan 8.240 nan 0.000 0.479 287 D N 1.589 122.000 120.400 0.017 0.000 2.104 287 D HA 0.022 4.662 4.640 0.001 0.000 0.194 287 D C 0.654 176.983 176.300 0.049 0.000 0.994 287 D CA 0.729 54.767 54.000 0.063 0.000 0.830 287 D CB -0.418 40.387 40.800 0.009 0.000 0.959 287 D HN 0.399 nan 8.370 nan 0.000 0.452 288 I N 0.992 121.524 120.570 -0.064 0.000 2.496 288 I HA 0.013 4.184 4.170 0.001 0.000 0.285 288 I C 0.428 176.550 176.117 0.009 0.000 1.080 288 I CA 0.353 61.630 61.300 -0.039 0.000 1.404 288 I CB 1.306 39.235 38.000 -0.118 0.000 1.403 288 I HN -0.285 nan 8.210 nan 0.000 0.539 289 T N 7.266 121.832 114.554 0.021 0.000 2.799 289 T HA 0.435 4.785 4.350 0.001 0.000 0.286 289 T C 0.049 174.734 174.700 -0.026 0.000 0.973 289 T CA -0.657 61.447 62.100 0.007 0.000 1.035 289 T CB 0.708 69.588 68.868 0.020 0.000 0.932 289 T HN 0.241 nan 8.240 nan 0.000 0.469 290 M N 3.881 123.452 119.600 -0.047 0.000 2.146 290 M HA 0.344 4.824 4.480 0.001 0.000 0.357 290 M C 0.903 177.186 176.300 -0.028 0.000 1.261 290 M CA -0.467 54.787 55.300 -0.078 0.000 1.106 290 M CB 1.164 33.660 32.600 -0.173 0.000 1.612 290 M HN 0.494 nan 8.290 nan 0.000 0.470 291 K N 1.484 121.883 120.400 -0.001 0.000 2.214 291 K HA 0.090 4.411 4.320 0.001 0.000 0.210 291 K C 0.638 177.274 176.600 0.059 0.000 1.036 291 K CA 0.857 57.153 56.287 0.015 0.000 0.958 291 K CB 0.213 32.706 32.500 -0.011 0.000 0.973 291 K HN 0.841 nan 8.250 nan 0.000 0.466 292 H N -1.130 117.997 119.070 0.095 0.000 2.980 292 H HA 0.532 5.088 4.556 0.001 0.000 0.367 292 H C -0.839 174.599 175.328 0.184 0.000 1.206 292 H CA -1.770 54.353 56.048 0.125 0.000 1.126 292 H CB 1.389 31.177 29.762 0.044 0.000 1.838 292 H HN 0.005 nan 8.280 nan 0.000 0.552 293 K N 0.222 120.662 120.400 0.068 0.000 2.414 293 K HA 0.302 4.622 4.320 0.001 0.000 0.272 293 K C -0.706 175.779 176.600 -0.192 0.000 0.993 293 K CA -0.421 55.662 56.287 -0.340 0.000 0.964 293 K CB 0.295 32.596 32.500 -0.331 0.000 0.925 293 K HN 0.476 nan 8.250 nan 0.000 0.487 294 L N 3.998 125.076 121.223 -0.241 0.000 2.329 294 L HA 0.437 4.777 4.340 0.001 0.000 0.279 294 L C 0.661 177.493 176.870 -0.062 0.000 1.014 294 L CA 1.241 56.032 54.840 -0.081 0.000 0.814 294 L CB 0.999 43.048 42.059 -0.018 0.000 1.257 294 L HN 0.943 nan 8.230 nan 0.000 0.424 295 G N 3.607 112.399 108.800 -0.014 0.000 2.686 295 G HA2 0.135 4.095 3.960 0.001 0.000 0.329 295 G HA3 0.135 4.095 3.960 0.001 0.000 0.329 295 G C 0.685 175.609 174.900 0.040 0.000 1.187 295 G CA 0.371 45.483 45.100 0.019 0.000 0.965 295 G HN 2.271 nan 8.290 nan 0.000 0.549 296 G N -2.981 105.871 108.800 0.087 0.000 2.353 296 G HA2 0.561 4.521 3.960 0.001 0.000 0.615 296 G HA3 0.561 4.521 3.960 0.001 0.000 0.615 296 G C 0.992 175.953 174.900 0.102 0.000 1.280 296 G CA 0.775 45.913 45.100 0.064 0.000 1.000 296 G HN 2.985 nan 8.290 nan 0.000 0.516 297 G N -0.259 108.565 108.800 0.040 0.000 2.583 297 G HA2 -0.119 3.841 3.960 0.001 0.000 0.292 297 G HA3 -0.119 3.841 3.960 0.001 0.000 0.292 297 G C 1.479 176.350 174.900 -0.048 0.000 1.203 297 G CA 1.806 46.907 45.100 0.001 0.000 0.987 297 G HN 2.322 nan 8.290 nan 0.000 0.554 298 Q N -0.198 119.499 119.800 -0.172 0.000 2.500 298 Q HA 0.070 4.410 4.340 0.001 0.000 0.213 298 Q C 1.708 177.509 176.000 -0.332 0.000 0.974 298 Q CA 1.905 57.538 55.803 -0.283 0.000 0.918 298 Q CB -0.116 28.380 28.738 -0.404 0.000 0.980 298 Q HN 0.726 nan 8.270 nan 0.000 0.505 299 Y N 0.888 121.183 120.300 -0.009 0.000 2.461 299 Y HA 0.324 4.875 4.550 0.001 0.000 0.277 299 Y C 1.353 177.254 175.900 0.003 0.000 1.182 299 Y CA 0.413 58.507 58.100 -0.009 0.000 1.276 299 Y CB 0.306 38.759 38.460 -0.012 0.000 1.087 299 Y HN 0.356 nan 8.280 nan 0.000 0.519 300 G N 0.458 109.317 108.800 0.099 0.000 2.725 300 G HA2 -0.229 3.732 3.960 0.001 0.000 0.220 300 G HA3 -0.229 3.732 3.960 0.001 0.000 0.220 300 G C -0.514 174.429 174.900 0.072 0.000 1.357 300 G CA -0.867 44.286 45.100 0.089 0.000 0.866 300 G HN 0.121 nan 8.290 nan 0.000 0.548 301 E N 0.446 120.701 120.200 0.092 0.000 1.893 301 E HA 0.415 4.766 4.350 0.001 0.000 0.269 301 E C 0.171 176.822 176.600 0.086 0.000 1.129 301 E CA 0.041 56.480 56.400 0.064 0.000 0.904 301 E CB 0.851 30.641 29.700 0.151 0.000 1.077 301 E HN 0.562 nan 8.360 nan 0.000 0.407 302 V N 2.993 122.853 119.914 -0.089 0.000 2.914 302 V HA 0.500 4.620 4.120 0.001 0.000 0.314 302 V C -0.822 175.107 176.094 -0.276 0.000 1.084 302 V CA -0.959 61.325 62.300 -0.027 0.000 0.963 302 V CB 1.472 33.313 31.823 0.030 0.000 1.025 302 V HN 0.397 nan 8.190 nan 0.000 0.432 303 Y N 0.524 120.822 120.300 -0.003 0.000 2.504 303 Y HA 0.572 5.123 4.550 0.001 0.000 0.344 303 Y C -0.138 175.718 175.900 -0.074 0.000 1.023 303 Y CA -0.846 57.231 58.100 -0.039 0.000 1.020 303 Y CB 2.198 40.616 38.460 -0.069 0.000 1.282 303 Y HN 0.529 nan 8.280 nan 0.000 0.454 304 V N 3.314 123.254 119.914 0.042 0.000 2.488 304 V HA 0.836 4.956 4.120 0.001 0.000 0.277 304 V C 0.030 176.074 176.094 -0.082 0.000 1.046 304 V CA 0.396 62.624 62.300 -0.120 0.000 0.986 304 V CB 0.178 31.836 31.823 -0.275 0.000 0.989 304 V HN 0.851 nan 8.190 nan 0.000 0.475 305 G N 4.770 113.504 108.800 -0.110 0.000 2.537 305 G HA2 0.638 4.599 3.960 0.001 0.000 0.308 305 G HA3 0.638 4.599 3.960 0.001 0.000 0.308 305 G C -1.378 173.496 174.900 -0.045 0.000 1.237 305 G CA -0.707 44.348 45.100 -0.076 0.000 0.968 305 G HN 0.857 nan 8.290 nan 0.000 0.481 306 V N 1.027 120.945 119.914 0.007 0.000 2.384 306 V HA 0.289 4.410 4.120 0.001 0.000 0.287 306 V C -0.877 175.327 176.094 0.183 0.000 1.020 306 V CA -0.836 61.510 62.300 0.077 0.000 0.850 306 V CB 1.685 33.541 31.823 0.054 0.000 0.987 306 V HN 0.716 nan 8.190 nan 0.000 0.436 307 W N 5.989 127.309 121.300 0.033 0.000 2.290 307 W HA 0.351 5.011 4.660 0.001 0.000 0.408 307 W C 0.997 177.575 176.519 0.099 0.000 0.966 307 W CA -0.906 56.489 57.345 0.083 0.000 1.579 307 W CB -0.021 29.507 29.460 0.114 0.000 1.662 307 W HN 0.836 nan 8.180 nan 0.000 0.341 308 K N 3.760 124.394 120.400 0.390 0.000 2.059 308 K HA -0.292 4.029 4.320 0.001 0.000 0.212 308 K C 1.924 178.590 176.600 0.109 0.000 1.050 308 K CA 2.230 58.633 56.287 0.194 0.000 0.927 308 K CB -0.695 31.890 32.500 0.141 0.000 0.714 308 K HN 0.556 nan 8.250 nan 0.000 0.447 309 K N -1.322 119.159 120.400 0.134 0.000 2.044 309 K HA -0.165 4.155 4.320 0.001 0.000 0.210 309 K C 1.615 177.955 176.600 -0.434 0.000 1.049 309 K CA 2.132 58.329 56.287 -0.150 0.000 0.927 309 K CB -0.251 32.170 32.500 -0.131 0.000 0.713 309 K HN 0.619 nan 8.250 nan 0.000 0.443 310 Y N 0.513 120.603 120.300 -0.351 0.000 2.493 310 Y HA 0.203 4.753 4.550 0.001 0.000 0.275 310 Y C 0.393 176.186 175.900 -0.177 0.000 1.183 310 Y CA -0.028 57.858 58.100 -0.356 0.000 1.258 310 Y CB 0.502 38.572 38.460 -0.650 0.000 1.108 310 Y HN -0.056 nan 8.280 nan 0.000 0.521 311 S N 1.121 116.819 115.700 -0.003 0.000 3.549 311 S HA -0.212 4.258 4.470 0.001 0.000 0.366 311 S C -0.455 174.178 174.600 0.055 0.000 1.012 311 S CA 0.411 58.627 58.200 0.027 0.000 1.141 311 S CB -1.407 61.793 63.200 0.000 0.000 0.910 311 S HN 0.344 nan 8.310 nan 0.000 0.471 312 L N 1.497 122.780 121.223 0.099 0.000 2.356 312 L HA 0.545 4.885 4.340 0.001 0.000 0.277 312 L C 0.267 177.217 176.870 0.133 0.000 0.996 312 L CA 0.106 55.011 54.840 0.108 0.000 0.822 312 L CB 1.732 43.847 42.059 0.094 0.000 1.256 312 L HN 0.121 nan 8.230 nan 0.000 0.413 313 T N 4.564 119.165 114.554 0.078 0.000 2.884 313 T HA 0.560 4.910 4.350 0.001 0.000 0.298 313 T C -0.124 174.615 174.700 0.065 0.000 0.998 313 T CA 0.071 62.175 62.100 0.006 0.000 1.124 313 T CB 0.675 69.478 68.868 -0.108 0.000 0.931 313 T HN 0.584 nan 8.240 nan 0.000 0.531 314 V N -0.258 119.667 119.914 0.019 0.000 3.167 314 V HA 1.016 5.136 4.120 0.001 0.000 0.310 314 V C -0.771 175.339 176.094 0.026 0.000 1.207 314 V CA -1.620 60.739 62.300 0.098 0.000 1.059 314 V CB 1.692 33.603 31.823 0.147 0.000 1.079 314 V HN 0.955 nan 8.190 nan 0.000 0.446 315 A N 0.745 123.626 122.820 0.101 0.000 2.318 315 A HA 0.854 5.174 4.320 0.001 0.000 0.324 315 A C -0.736 176.865 177.584 0.029 0.000 1.170 315 A CA -0.653 51.438 52.037 0.090 0.000 0.810 315 A CB 1.391 20.493 19.000 0.170 0.000 1.198 315 A HN 1.367 nan 8.150 nan 0.000 0.484 316 V N 3.085 122.998 119.914 -0.001 0.000 2.384 316 V HA 0.365 4.486 4.120 0.001 0.000 0.287 316 V C 0.184 176.324 176.094 0.076 0.000 1.020 316 V CA -0.632 61.623 62.300 -0.075 0.000 0.850 316 V CB 1.381 32.990 31.823 -0.357 0.000 0.987 316 V HN 0.887 nan 8.190 nan 0.000 0.436 317 K N 2.611 123.095 120.400 0.141 0.000 2.211 317 K HA 0.650 4.971 4.320 0.001 0.000 0.275 317 K C -0.434 176.501 176.600 0.558 0.000 1.024 317 K CA -0.112 56.348 56.287 0.288 0.000 0.887 317 K CB 1.541 34.154 32.500 0.189 0.000 1.084 317 K HN 0.814 nan 8.250 nan 0.000 0.463 318 T N 2.696 117.561 114.554 0.517 0.000 2.883 318 T HA 0.476 4.826 4.350 0.001 0.000 0.296 318 T C -0.530 174.259 174.700 0.149 0.000 1.117 318 T CA -0.742 61.580 62.100 0.370 0.000 1.006 318 T CB 0.789 69.883 68.868 0.377 0.000 1.191 318 T HN 0.438 nan 8.240 nan 0.000 0.508 323 T N -1.824 112.649 114.554 -0.136 0.000 2.918 323 T HA 0.783 5.133 4.350 0.001 0.000 0.283 323 T C 1.803 176.454 174.700 -0.083 0.000 1.001 323 T CA 0.410 62.449 62.100 -0.102 0.000 1.041 323 T CB 0.875 69.670 68.868 -0.121 0.000 1.028 323 T HN 1.451 nan 8.240 nan 0.000 0.511 324 M N 1.113 120.683 119.600 -0.051 0.000 2.633 324 M HA 0.402 4.882 4.480 0.001 0.000 0.226 324 M C 1.103 177.388 176.300 -0.024 0.000 1.137 324 M CA 0.712 55.991 55.300 -0.036 0.000 1.020 324 M CB -1.234 31.352 32.600 -0.023 0.000 1.675 324 M HN 0.632 nan 8.290 nan 0.000 0.500 325 E N -1.147 119.036 120.200 -0.028 0.000 2.758 325 E HA 0.478 4.829 4.350 0.001 0.000 0.215 325 E C 1.960 178.573 176.600 0.021 0.000 0.985 325 E CA 0.685 57.092 56.400 0.010 0.000 1.102 325 E CB -0.554 29.170 29.700 0.040 0.000 1.042 325 E HN 0.805 nan 8.360 nan 0.000 0.480 326 V N 1.182 121.060 119.914 -0.060 0.000 2.307 326 V HA -0.248 3.873 4.120 0.001 0.000 0.245 326 V C 2.184 178.288 176.094 0.016 0.000 1.045 326 V CA 2.513 64.747 62.300 -0.109 0.000 1.024 326 V CB -0.531 31.130 31.823 -0.269 0.000 0.651 326 V HN 0.315 nan 8.190 nan 0.000 0.449 327 E N 0.591 120.794 120.200 0.006 0.000 2.147 327 E HA -0.257 4.093 4.350 0.001 0.000 0.199 327 E C 2.201 178.836 176.600 0.059 0.000 1.005 327 E CA 1.830 58.250 56.400 0.033 0.000 0.810 327 E CB -0.148 29.561 29.700 0.016 0.000 0.736 327 E HN 0.878 nan 8.360 nan 0.000 0.460 328 E N 0.889 121.129 120.200 0.067 0.000 2.122 328 E HA -0.099 4.251 4.350 0.001 0.000 0.190 328 E C 1.546 178.204 176.600 0.096 0.000 0.977 328 E CA 0.660 57.098 56.400 0.063 0.000 0.820 328 E CB -0.977 28.753 29.700 0.050 0.000 0.770 328 E HN 0.296 nan 8.360 nan 0.000 0.462 329 F N 1.396 121.346 119.950 -0.001 0.000 2.154 329 F HA -0.123 4.404 4.527 0.001 0.000 0.301 329 F C 2.721 178.555 175.800 0.056 0.000 1.087 329 F CA 2.447 60.464 58.000 0.029 0.000 1.274 329 F CB -0.274 38.738 39.000 0.020 0.000 1.009 329 F HN 0.302 nan 8.300 nan 0.000 0.485 330 L N -0.467 120.909 121.223 0.254 0.000 2.109 330 L HA -0.128 4.212 4.340 0.001 0.000 0.207 330 L C 2.326 179.216 176.870 0.033 0.000 1.086 330 L CA 2.197 57.139 54.840 0.170 0.000 0.760 330 L CB -1.644 40.529 42.059 0.191 0.000 0.910 330 L HN 0.200 nan 8.230 nan 0.000 0.437 331 K N -0.475 119.936 120.400 0.018 0.000 2.113 331 K HA -0.204 4.116 4.320 0.001 0.000 0.208 331 K C 2.359 178.916 176.600 -0.073 0.000 1.047 331 K CA 1.678 57.949 56.287 -0.026 0.000 0.928 331 K CB -0.207 32.280 32.500 -0.021 0.000 0.716 331 K HN 0.629 nan 8.250 nan 0.000 0.446 332 E N -0.150 119.989 120.200 -0.103 0.000 2.072 332 E HA -0.097 4.253 4.350 0.001 0.000 0.190 332 E C 1.946 178.439 176.600 -0.177 0.000 0.982 332 E CA 0.872 57.187 56.400 -0.140 0.000 0.803 332 E CB -0.230 29.354 29.700 -0.193 0.000 0.755 332 E HN 0.493 nan 8.360 nan 0.000 0.453 333 A N 1.055 123.752 122.820 -0.204 0.000 1.865 333 A HA -0.046 4.274 4.320 0.001 0.000 0.217 333 A C 2.608 180.047 177.584 -0.240 0.000 1.191 333 A CA 2.485 54.390 52.037 -0.220 0.000 0.623 333 A CB -1.321 17.588 19.000 -0.152 0.000 0.826 333 A HN 0.602 nan 8.150 nan 0.000 0.444 334 A N -0.567 122.154 122.820 -0.165 0.000 1.915 334 A HA -0.156 4.165 4.320 0.001 0.000 0.220 334 A C 2.259 179.726 177.584 -0.194 0.000 1.198 334 A CA 2.435 54.378 52.037 -0.157 0.000 0.647 334 A CB -1.224 17.723 19.000 -0.089 0.000 0.825 334 A HN 0.588 nan 8.150 nan 0.000 0.456 335 V N -0.436 119.366 119.914 -0.185 0.000 2.358 335 V HA -0.288 3.832 4.120 0.001 0.000 0.246 335 V C 2.556 178.473 176.094 -0.295 0.000 1.047 335 V CA 2.157 64.336 62.300 -0.202 0.000 1.035 335 V CB -0.771 30.949 31.823 -0.170 0.000 0.658 335 V HN 0.581 nan 8.190 nan 0.000 0.452 336 M N 0.279 119.672 119.600 -0.345 0.000 2.460 336 M HA -0.077 4.404 4.480 0.001 0.000 0.263 336 M C 2.294 178.310 176.300 -0.473 0.000 1.071 336 M CA 1.719 56.759 55.300 -0.432 0.000 1.096 336 M CB -0.429 31.954 32.600 -0.362 0.000 1.408 336 M HN 0.447 nan 8.290 nan 0.000 0.463 337 K N 0.579 120.667 120.400 -0.520 0.000 2.418 337 K HA 0.114 4.435 4.320 0.001 0.000 0.195 337 K C 1.608 178.105 176.600 -0.172 0.000 1.035 337 K CA 1.393 57.319 56.287 -0.601 0.000 1.003 337 K CB -1.191 30.877 32.500 -0.721 0.000 0.793 337 K HN 0.611 nan 8.250 nan 0.000 0.494 338 E N 0.353 120.458 120.200 -0.159 0.000 2.476 338 E HA 0.369 4.719 4.350 0.001 0.000 0.199 338 E C 0.653 177.234 176.600 -0.031 0.000 1.021 338 E CA 0.517 56.880 56.400 -0.062 0.000 0.907 338 E CB -0.410 29.242 29.700 -0.080 0.000 0.974 338 E HN 0.889 nan 8.360 nan 0.000 0.489 339 I N -4.569 115.955 120.570 -0.077 0.000 2.509 339 I HA 0.870 5.040 4.170 0.001 0.000 0.293 339 I C -0.432 175.691 176.117 0.010 0.000 1.020 339 I CA -1.235 60.065 61.300 -0.000 0.000 1.088 339 I CB 2.194 40.112 38.000 -0.135 0.000 1.267 339 I HN -0.066 nan 8.210 nan 0.000 0.430 340 K N 4.282 124.743 120.400 0.102 0.000 2.656 340 K HA 0.607 4.927 4.320 0.001 0.000 0.253 340 K C -1.885 174.584 176.600 -0.218 0.000 1.002 340 K CA -0.682 55.596 56.287 -0.014 0.000 0.880 340 K CB 1.053 33.584 32.500 0.053 0.000 1.232 340 K HN 0.957 nan 8.250 nan 0.000 0.456 341 H N 3.587 122.410 119.070 -0.411 0.000 3.046 341 H HA 0.461 5.018 4.556 0.001 0.000 0.361 341 H C -2.400 172.765 175.328 -0.272 0.000 1.235 341 H CA -1.559 54.165 56.048 -0.540 0.000 1.146 341 H CB 2.830 31.967 29.762 -1.041 0.000 1.859 341 H HN 0.319 nan 8.280 nan 0.000 0.548 342 P HA -0.052 nan 4.420 nan 0.000 0.218 342 P C 0.205 177.529 177.300 0.040 0.000 1.149 342 P CA 1.244 64.257 63.100 -0.144 0.000 0.817 342 P CB 0.377 31.934 31.700 -0.237 0.000 0.785 343 N N -1.059 117.805 118.700 0.272 0.000 2.268 343 N HA 0.160 4.900 4.740 0.001 0.000 0.204 343 N C -0.033 175.501 175.510 0.040 0.000 1.124 343 N CA -0.171 52.938 53.050 0.099 0.000 0.838 343 N CB -0.005 38.510 38.487 0.047 0.000 0.994 343 N HN 0.115 nan 8.380 nan 0.000 0.489 344 L N 1.168 122.436 121.223 0.075 0.000 2.307 344 L HA 0.422 4.763 4.340 0.001 0.000 0.284 344 L C -0.120 176.821 176.870 0.118 0.000 1.023 344 L CA -1.091 53.824 54.840 0.125 0.000 0.810 344 L CB 1.947 44.060 42.059 0.091 0.000 1.231 344 L HN -0.162 nan 8.230 nan 0.000 0.423 345 V N 2.352 122.374 119.914 0.179 0.000 2.540 345 V HA -0.055 4.065 4.120 0.001 0.000 0.297 345 V C 0.328 176.483 176.094 0.100 0.000 1.024 345 V CA -0.022 62.350 62.300 0.121 0.000 1.105 345 V CB 0.739 32.634 31.823 0.120 0.000 0.938 345 V HN 0.721 nan 8.190 nan 0.000 0.482 346 Q N 4.141 123.977 119.800 0.060 0.000 2.279 346 Q HA 0.401 4.741 4.340 0.001 0.000 0.256 346 Q C -0.759 175.275 176.000 0.057 0.000 0.937 346 Q CA -0.386 55.444 55.803 0.045 0.000 0.933 346 Q CB 1.355 30.128 28.738 0.058 0.000 1.189 346 Q HN 0.687 nan 8.270 nan 0.000 0.417 347 L N 5.126 126.351 121.223 0.003 0.000 2.462 347 L HA 0.111 4.452 4.340 0.001 0.000 0.272 347 L C -0.252 176.746 176.870 0.214 0.000 1.166 347 L CA 0.699 55.532 54.840 -0.012 0.000 0.880 347 L CB 0.344 42.225 42.059 -0.296 0.000 1.142 347 L HN 0.966 nan 8.230 nan 0.000 0.473 348 L N 4.602 125.973 121.223 0.247 0.000 2.470 348 L HA 0.488 4.828 4.340 0.001 0.000 0.219 348 L C 0.971 178.099 176.870 0.429 0.000 1.071 348 L CA 0.391 55.457 54.840 0.376 0.000 0.850 348 L CB -0.134 42.144 42.059 0.365 0.000 1.040 348 L HN 0.840 nan 8.230 nan 0.000 0.475 349 G N -0.190 108.783 108.800 0.289 0.000 2.342 349 G HA2 0.450 4.411 3.960 0.001 0.000 0.297 349 G HA3 0.450 4.411 3.960 0.001 0.000 0.297 349 G C -1.869 173.100 174.900 0.115 0.000 1.313 349 G CA 0.097 45.356 45.100 0.265 0.000 0.830 349 G HN -0.121 nan 8.290 nan 0.000 0.506 350 V N -3.809 116.168 119.914 0.104 0.000 3.012 350 V HA 0.767 4.888 4.120 0.001 0.000 0.307 350 V C -0.766 175.342 176.094 0.023 0.000 1.166 350 V CA -1.073 61.268 62.300 0.068 0.000 0.974 350 V CB 1.389 33.236 31.823 0.040 0.000 1.040 350 V HN 1.270 nan 8.190 nan 0.000 0.428 351 C N 3.176 122.478 119.300 0.004 0.000 2.335 351 C HA 0.774 5.234 4.460 0.001 0.000 0.318 351 C C 0.858 175.614 174.990 -0.389 0.000 1.150 351 C CA 0.322 59.238 59.018 -0.170 0.000 1.466 351 C CB 0.142 27.739 27.740 -0.237 0.000 2.024 351 C HN 1.106 nan 8.230 nan 0.000 0.429 352 T N -1.131 113.121 114.554 -0.504 0.000 3.604 352 T HA 0.260 4.611 4.350 0.001 0.000 0.305 352 T C 0.384 174.617 174.700 -0.779 0.000 0.978 352 T CA -0.140 61.371 62.100 -0.981 0.000 0.999 352 T CB -0.461 68.194 68.868 -0.355 0.000 1.204 352 T HN 0.495 nan 8.240 nan 0.000 0.476 353 L N -0.049 120.834 121.223 -0.567 0.000 2.731 353 L HA 0.648 4.989 4.340 0.001 0.000 0.240 353 L C 1.010 177.764 176.870 -0.194 0.000 1.120 353 L CA 0.128 54.804 54.840 -0.273 0.000 0.913 353 L CB 0.062 42.023 42.059 -0.164 0.000 1.213 353 L HN 0.591 nan 8.230 nan 0.000 0.515 354 E N 0.702 120.728 120.200 -0.290 0.000 2.409 354 E HA 0.559 4.910 4.350 0.001 0.000 0.280 354 E C -2.991 173.639 176.600 0.051 0.000 1.079 354 E CA -1.321 55.057 56.400 -0.037 0.000 0.840 354 E CB 1.146 30.804 29.700 -0.071 0.000 1.309 354 E HN -0.214 nan 8.360 nan 0.000 0.447 355 P HA 0.546 nan 4.420 nan 0.000 0.290 355 P C -2.407 174.877 177.300 -0.027 0.000 1.275 355 P CA -1.180 62.014 63.100 0.157 0.000 0.841 355 P CB 0.664 32.403 31.700 0.064 0.000 1.042 356 P HA 0.259 nan 4.420 nan 0.000 0.275 356 P C -0.576 176.674 177.300 -0.083 0.000 1.227 356 P CA -0.054 63.018 63.100 -0.046 0.000 0.781 356 P CB 0.288 31.971 31.700 -0.028 0.000 0.906 357 F N 1.799 121.579 119.950 -0.284 0.000 2.410 357 F HA 0.246 4.773 4.527 0.001 0.000 0.334 357 F C 0.569 176.456 175.800 0.145 0.000 1.134 357 F CA 0.398 58.284 58.000 -0.190 0.000 1.227 357 F CB 0.172 39.014 39.000 -0.264 0.000 1.194 357 F HN 0.213 nan 8.300 nan 0.000 0.571 358 Y N 2.207 122.677 120.300 0.282 0.000 2.477 358 Y HA 0.561 5.112 4.550 0.001 0.000 0.347 358 Y C -0.294 175.767 175.900 0.268 0.000 0.981 358 Y CA -1.992 56.274 58.100 0.277 0.000 1.033 358 Y CB 1.580 40.084 38.460 0.073 0.000 1.245 358 Y HN 0.272 nan 8.280 nan 0.000 0.455 359 I N 3.579 124.362 120.570 0.355 0.000 2.410 359 I HA 0.439 4.610 4.170 0.001 0.000 0.286 359 I C -0.942 175.207 176.117 0.054 0.000 1.009 359 I CA -0.946 60.410 61.300 0.093 0.000 1.111 359 I CB 1.571 39.517 38.000 -0.090 0.000 1.262 359 I HN 0.159 nan 8.210 nan 0.000 0.443 360 V N 4.920 124.851 119.914 0.028 0.000 2.370 360 V HA 0.538 4.659 4.120 0.001 0.000 0.283 360 V C 0.324 176.450 176.094 0.052 0.000 1.023 360 V CA -0.406 61.898 62.300 0.007 0.000 0.857 360 V CB 1.259 33.047 31.823 -0.060 0.000 0.985 360 V HN 0.861 nan 8.190 nan 0.000 0.443 361 T N 0.654 115.251 114.554 0.071 0.000 2.930 361 T HA 0.626 4.976 4.350 0.001 0.000 0.290 361 T C -0.295 174.483 174.700 0.130 0.000 1.052 361 T CA -0.937 61.219 62.100 0.093 0.000 1.017 361 T CB 1.780 70.692 68.868 0.075 0.000 1.137 361 T HN 0.849 nan 8.240 nan 0.000 0.511 362 E N 0.483 120.757 120.200 0.124 0.000 2.437 362 E HA 0.053 4.404 4.350 0.001 0.000 0.263 362 E C -1.239 175.453 176.600 0.153 0.000 1.030 362 E CA -0.657 55.821 56.400 0.131 0.000 0.934 362 E CB 0.225 29.976 29.700 0.086 0.000 0.943 362 E HN 0.634 nan 8.360 nan 0.000 0.444 363 Y N 3.751 124.067 120.300 0.027 0.000 2.328 363 Y HA 0.253 4.803 4.550 0.001 0.000 0.337 363 Y C -0.744 175.150 175.900 -0.010 0.000 1.008 363 Y CA -1.350 56.753 58.100 0.004 0.000 1.129 363 Y CB 1.110 39.574 38.460 0.006 0.000 1.185 363 Y HN 0.481 nan 8.280 nan 0.000 0.476 364 M N 9.746 129.006 119.600 -0.566 0.000 2.047 364 M HA 0.253 4.734 4.480 0.001 0.000 0.342 364 M C -1.954 173.817 176.300 -0.881 0.000 1.058 364 M CA -2.370 52.628 55.300 -0.503 0.000 0.991 364 M CB 1.119 33.554 32.600 -0.274 0.000 1.474 364 M HN 0.484 nan 8.290 nan 0.000 0.419 365 P HA -0.105 nan 4.420 nan 0.000 0.226 365 P C 0.624 177.521 177.300 -0.671 0.000 1.153 365 P CA 1.344 63.944 63.100 -0.834 0.000 0.777 365 P CB 0.037 31.426 31.700 -0.517 0.000 0.794 366 Y N -0.153 120.008 120.300 -0.232 0.000 2.482 366 Y HA 0.320 4.871 4.550 0.001 0.000 0.270 366 Y C 1.910 177.763 175.900 -0.078 0.000 1.152 366 Y CA 0.724 58.767 58.100 -0.095 0.000 1.292 366 Y CB -0.407 37.983 38.460 -0.116 0.000 1.070 366 Y HN 0.061 nan 8.280 nan 0.000 0.528 367 G N 1.252 109.991 108.800 -0.101 0.000 2.642 367 G HA2 -0.338 3.622 3.960 0.001 0.000 0.231 367 G HA3 -0.338 3.622 3.960 0.001 0.000 0.231 367 G C -0.396 174.445 174.900 -0.098 0.000 1.338 367 G CA -0.412 44.620 45.100 -0.113 0.000 0.883 367 G HN 0.623 nan 8.290 nan 0.000 0.570 368 N N -0.270 118.361 118.700 -0.116 0.000 2.508 368 N HA 0.390 5.131 4.740 0.001 0.000 0.264 368 N C 1.337 176.870 175.510 0.038 0.000 1.216 368 N CA 0.131 53.130 53.050 -0.084 0.000 0.943 368 N CB 1.094 39.517 38.487 -0.107 0.000 1.113 368 N HN 0.970 nan 8.380 nan 0.000 0.447 369 L N 2.019 123.256 121.223 0.023 0.000 2.093 369 L HA 0.009 4.349 4.340 0.001 0.000 0.208 369 L C 1.718 178.674 176.870 0.143 0.000 1.085 369 L CA 1.286 56.166 54.840 0.068 0.000 0.755 369 L CB -0.991 41.068 42.059 -0.001 0.000 0.904 369 L HN 0.832 nan 8.230 nan 0.000 0.435 370 L N -0.381 120.919 121.223 0.127 0.000 1.989 370 L HA -0.226 4.115 4.340 0.001 0.000 0.211 370 L C 2.094 179.057 176.870 0.156 0.000 1.071 370 L CA 2.058 56.987 54.840 0.148 0.000 0.749 370 L CB -0.993 41.160 42.059 0.156 0.000 0.890 370 L HN 0.341 nan 8.230 nan 0.000 0.431 371 D N -2.002 118.493 120.400 0.158 0.000 2.183 371 D HA -0.217 4.423 4.640 0.001 0.000 0.203 371 D C 1.975 178.366 176.300 0.153 0.000 0.969 371 D CA 1.205 55.290 54.000 0.142 0.000 0.842 371 D CB -0.162 40.718 40.800 0.134 0.000 0.957 371 D HN 0.458 nan 8.370 nan 0.000 0.484 372 Y N 1.826 122.168 120.300 0.071 0.000 2.114 372 Y HA -0.191 4.360 4.550 0.001 0.000 0.284 372 Y C 2.295 178.246 175.900 0.085 0.000 1.143 372 Y CA 1.393 59.539 58.100 0.076 0.000 1.135 372 Y CB -0.460 38.039 38.460 0.064 0.000 0.980 372 Y HN -0.137 nan 8.280 nan 0.000 0.499 373 L N -0.146 121.197 121.223 0.199 0.000 2.042 373 L HA -0.267 4.074 4.340 0.001 0.000 0.210 373 L C 2.544 179.479 176.870 0.109 0.000 1.076 373 L CA 1.710 56.638 54.840 0.147 0.000 0.749 373 L CB -0.510 41.633 42.059 0.141 0.000 0.893 373 L HN 0.177 nan 8.230 nan 0.000 0.432 374 R N -0.163 120.388 120.500 0.086 0.000 2.148 374 R HA -0.126 4.214 4.340 0.001 0.000 0.227 374 R C 1.675 177.976 176.300 0.002 0.000 1.103 374 R CA 1.101 57.237 56.100 0.059 0.000 0.983 374 R CB -0.042 30.303 30.300 0.075 0.000 0.874 374 R HN 0.470 nan 8.270 nan 0.000 0.451 375 E N -0.328 119.848 120.200 -0.041 0.000 2.489 375 E HA 0.021 4.371 4.350 0.001 0.000 0.204 375 E C 0.443 176.955 176.600 -0.147 0.000 1.006 375 E CA -0.186 56.171 56.400 -0.070 0.000 0.936 375 E CB 0.445 30.123 29.700 -0.037 0.000 1.002 375 E HN 0.336 nan 8.360 nan 0.000 0.488 376 C N 1.034 120.194 119.300 -0.234 0.000 2.656 376 C HA 0.307 4.768 4.460 0.001 0.000 0.391 376 C C 0.589 175.476 174.990 -0.172 0.000 1.300 376 C CA -1.367 57.465 59.018 -0.309 0.000 2.302 376 C CB 0.004 27.489 27.740 -0.426 0.000 2.655 376 C HN 0.139 nan 8.230 nan 0.000 0.656 377 N N 0.947 119.570 118.700 -0.128 0.000 2.411 377 N HA 0.227 4.967 4.740 0.001 0.000 0.259 377 N C 1.016 176.474 175.510 -0.086 0.000 1.103 377 N CA -0.128 52.867 53.050 -0.091 0.000 0.954 377 N CB 0.328 38.787 38.487 -0.047 0.000 1.085 377 N HN 0.685 nan 8.380 nan 0.000 0.485 378 R N 2.294 122.701 120.500 -0.155 0.000 2.280 378 R HA 0.003 4.343 4.340 0.001 0.000 0.207 378 R C 0.592 176.847 176.300 -0.075 0.000 1.043 378 R CA 0.716 56.701 56.100 -0.193 0.000 1.006 378 R CB 0.244 30.281 30.300 -0.438 0.000 0.885 378 R HN 0.699 nan 8.270 nan 0.000 0.467 379 E N 0.565 120.733 120.200 -0.052 0.000 2.285 379 E HA -0.157 4.193 4.350 0.001 0.000 0.194 379 E C 1.636 178.248 176.600 0.019 0.000 0.997 379 E CA 0.643 57.034 56.400 -0.016 0.000 0.845 379 E CB 0.233 29.922 29.700 -0.019 0.000 0.782 379 E HN 0.428 nan 8.360 nan 0.000 0.491 380 E N 0.811 121.030 120.200 0.033 0.000 2.099 380 E HA -0.030 4.321 4.350 0.001 0.000 0.191 380 E C 0.308 176.972 176.600 0.107 0.000 0.962 380 E CA 0.299 56.751 56.400 0.087 0.000 0.826 380 E CB 0.632 30.397 29.700 0.108 0.000 0.788 380 E HN -0.092 nan 8.360 nan 0.000 0.461 381 V N 3.787 123.754 119.914 0.089 0.000 2.313 381 V HA 0.099 4.219 4.120 0.001 0.000 0.252 381 V C 0.432 176.610 176.094 0.140 0.000 1.112 381 V CA 0.153 62.498 62.300 0.074 0.000 0.984 381 V CB -0.129 31.791 31.823 0.162 0.000 1.157 381 V HN 0.333 nan 8.190 nan 0.000 0.493 382 T N 1.568 116.166 114.554 0.072 0.000 2.884 382 T HA 0.624 4.974 4.350 0.001 0.000 0.277 382 T C 1.537 176.282 174.700 0.075 0.000 0.976 382 T CA 0.016 62.171 62.100 0.091 0.000 0.956 382 T CB 1.766 70.668 68.868 0.057 0.000 1.113 382 T HN 0.437 nan 8.240 nan 0.000 0.554 383 A N 0.353 123.217 122.820 0.074 0.000 1.917 383 A HA -0.060 4.260 4.320 0.001 0.000 0.219 383 A C 2.404 180.019 177.584 0.052 0.000 1.182 383 A CA 2.141 54.206 52.037 0.047 0.000 0.633 383 A CB -1.568 17.460 19.000 0.047 0.000 0.819 383 A HN 0.773 nan 8.150 nan 0.000 0.448 384 V N -0.406 119.553 119.914 0.075 0.000 2.332 384 V HA -0.258 3.862 4.120 0.001 0.000 0.248 384 V C 2.524 178.706 176.094 0.147 0.000 1.055 384 V CA 2.033 64.413 62.300 0.133 0.000 1.038 384 V CB -1.052 30.839 31.823 0.112 0.000 0.651 384 V HN 0.377 nan 8.190 nan 0.000 0.450 385 V N -0.145 119.805 119.914 0.059 0.000 2.343 385 V HA -0.246 3.875 4.120 0.001 0.000 0.247 385 V C 2.349 178.416 176.094 -0.044 0.000 1.051 385 V CA 1.905 64.201 62.300 -0.006 0.000 1.036 385 V CB -0.584 31.100 31.823 -0.232 0.000 0.654 385 V HN 0.451 nan 8.190 nan 0.000 0.451 386 L N -0.970 120.205 121.223 -0.080 0.000 2.079 386 L HA -0.203 4.137 4.340 0.001 0.000 0.210 386 L C 2.464 179.257 176.870 -0.129 0.000 1.081 386 L CA 1.170 55.919 54.840 -0.150 0.000 0.752 386 L CB -0.585 41.350 42.059 -0.207 0.000 0.896 386 L HN 0.327 nan 8.230 nan 0.000 0.433 387 L N -1.036 120.171 121.223 -0.027 0.000 2.056 387 L HA -0.247 4.093 4.340 0.001 0.000 0.207 387 L C 2.439 179.208 176.870 -0.167 0.000 1.078 387 L CA 1.676 56.517 54.840 0.002 0.000 0.749 387 L CB -0.760 41.415 42.059 0.193 0.000 0.901 387 L HN 0.177 nan 8.230 nan 0.000 0.433 388 Y N -0.567 119.522 120.300 -0.351 0.000 2.224 388 Y HA -0.241 4.309 4.550 0.001 0.000 0.289 388 Y C 2.364 178.018 175.900 -0.411 0.000 1.146 388 Y CA 1.701 59.427 58.100 -0.625 0.000 1.182 388 Y CB -0.306 37.931 38.460 -0.371 0.000 0.983 388 Y HN 0.191 nan 8.280 nan 0.000 0.524 389 M N -0.687 118.698 119.600 -0.359 0.000 2.117 389 M HA -0.170 4.310 4.480 0.001 0.000 0.262 389 M C 2.469 178.538 176.300 -0.386 0.000 1.065 389 M CA 1.735 56.798 55.300 -0.395 0.000 1.114 389 M CB -0.579 31.859 32.600 -0.271 0.000 1.361 389 M HN 0.344 nan 8.290 nan 0.000 0.408 390 A N -0.042 122.519 122.820 -0.433 0.000 1.898 390 A HA -0.132 4.189 4.320 0.001 0.000 0.216 390 A C 2.189 179.438 177.584 -0.558 0.000 1.181 390 A CA 2.139 53.824 52.037 -0.586 0.000 0.620 390 A CB -1.127 17.255 19.000 -1.030 0.000 0.819 390 A HN 0.452 nan 8.150 nan 0.000 0.442 391 T N 0.150 114.390 114.554 -0.523 0.000 2.746 391 T HA -0.190 4.160 4.350 0.001 0.000 0.267 391 T C 2.051 176.669 174.700 -0.136 0.000 1.039 391 T CA 1.801 63.728 62.100 -0.288 0.000 1.142 391 T CB -0.280 68.384 68.868 -0.340 0.000 0.866 391 T HN 0.629 nan 8.240 nan 0.000 0.444 392 Q N 0.061 119.701 119.800 -0.266 0.000 2.124 392 Q HA 0.010 4.351 4.340 0.001 0.000 0.202 392 Q C 2.303 178.226 176.000 -0.128 0.000 0.977 392 Q CA 1.157 56.841 55.803 -0.200 0.000 0.850 392 Q CB -0.313 28.201 28.738 -0.374 0.000 0.901 392 Q HN 0.517 nan 8.270 nan 0.000 0.429 393 I N 0.482 120.971 120.570 -0.135 0.000 2.286 393 I HA -0.237 3.933 4.170 0.001 0.000 0.245 393 I C 2.332 178.386 176.117 -0.105 0.000 1.104 393 I CA 1.096 62.346 61.300 -0.082 0.000 1.397 393 I CB -0.201 37.812 38.000 0.022 0.000 1.072 393 I HN 0.160 nan 8.210 nan 0.000 0.417 394 S N -0.476 115.200 115.700 -0.039 0.000 2.419 394 S HA -0.210 4.260 4.470 0.001 0.000 0.233 394 S C 2.084 176.616 174.600 -0.113 0.000 1.016 394 S CA 1.422 59.547 58.200 -0.125 0.000 0.974 394 S CB -0.641 62.635 63.200 0.127 0.000 0.786 394 S HN 0.445 nan 8.310 nan 0.000 0.492 395 S N 2.220 117.898 115.700 -0.037 0.000 2.356 395 S HA -0.042 4.428 4.470 0.001 0.000 0.223 395 S C 2.170 176.533 174.600 -0.395 0.000 1.032 395 S CA 1.212 59.260 58.200 -0.255 0.000 1.005 395 S CB -0.866 62.328 63.200 -0.010 0.000 0.867 395 S HN 0.714 nan 8.310 nan 0.000 0.449 396 A N 1.791 124.348 122.820 -0.439 0.000 1.902 396 A HA -0.051 4.269 4.320 0.001 0.000 0.217 396 A C 2.247 179.577 177.584 -0.424 0.000 1.181 396 A CA 1.805 53.480 52.037 -0.602 0.000 0.623 396 A CB -0.587 18.203 19.000 -0.351 0.000 0.818 396 A HN 0.562 nan 8.150 nan 0.000 0.443 397 M N -0.755 118.533 119.600 -0.521 0.000 2.254 397 M HA -0.050 4.431 4.480 0.001 0.000 0.265 397 M C 1.917 177.877 176.300 -0.567 0.000 1.066 397 M CA 1.393 56.192 55.300 -0.835 0.000 1.123 397 M CB -1.368 30.095 32.600 -1.896 0.000 1.388 397 M HN 0.690 nan 8.290 nan 0.000 0.425 398 E N -0.290 119.714 120.200 -0.327 0.000 2.110 398 E HA -0.250 4.100 4.350 0.001 0.000 0.193 398 E C 2.037 178.606 176.600 -0.051 0.000 0.988 398 E CA 1.246 57.589 56.400 -0.096 0.000 0.804 398 E CB -0.162 29.459 29.700 -0.133 0.000 0.745 398 E HN 0.530 nan 8.360 nan 0.000 0.458 399 Y N 0.849 121.017 120.300 -0.220 0.000 2.200 399 Y HA -0.126 4.425 4.550 0.001 0.000 0.290 399 Y C 1.847 177.687 175.900 -0.101 0.000 1.137 399 Y CA 1.448 59.467 58.100 -0.134 0.000 1.163 399 Y CB -0.155 38.200 38.460 -0.176 0.000 0.988 399 Y HN -0.005 nan 8.280 nan 0.000 0.518 400 L N 0.365 121.517 121.223 -0.118 0.000 2.056 400 L HA -0.181 4.159 4.340 0.001 0.000 0.207 400 L C 2.577 179.379 176.870 -0.114 0.000 1.078 400 L CA 1.833 56.581 54.840 -0.153 0.000 0.749 400 L CB -0.680 41.364 42.059 -0.024 0.000 0.901 400 L HN 0.333 nan 8.230 nan 0.000 0.433 401 E N 1.091 121.268 120.200 -0.038 0.000 2.058 401 E HA -0.309 4.041 4.350 0.001 0.000 0.194 401 E C 2.443 179.030 176.600 -0.022 0.000 0.997 401 E CA 2.211 58.641 56.400 0.049 0.000 0.801 401 E CB 0.050 29.850 29.700 0.166 0.000 0.746 401 E HN 0.405 nan 8.360 nan 0.000 0.450 402 K N 0.479 120.836 120.400 -0.072 0.000 2.063 402 K HA -0.137 4.183 4.320 0.001 0.000 0.208 402 K C 2.206 178.722 176.600 -0.139 0.000 1.048 402 K CA 2.242 58.474 56.287 -0.091 0.000 0.928 402 K CB -1.504 30.940 32.500 -0.093 0.000 0.713 402 K HN 0.321 nan 8.250 nan 0.000 0.442 403 K N 0.826 121.075 120.400 -0.251 0.000 2.551 403 K HA 0.093 4.413 4.320 0.001 0.000 0.192 403 K C 0.983 177.502 176.600 -0.135 0.000 1.027 403 K CA 0.719 56.860 56.287 -0.244 0.000 1.059 403 K CB -1.140 31.109 32.500 -0.419 0.000 0.831 403 K HN 0.692 nan 8.250 nan 0.000 0.508 404 N N -2.614 116.036 118.700 -0.084 0.000 2.721 404 N HA -0.187 4.553 4.740 0.001 0.000 0.249 404 N C -0.191 175.302 175.510 -0.028 0.000 1.072 404 N CA 1.165 54.196 53.050 -0.032 0.000 0.710 404 N CB -2.423 36.051 38.487 -0.021 0.000 0.993 404 N HN 0.654 nan 8.380 nan 0.000 0.547 405 F N -0.902 119.023 119.950 -0.042 0.000 2.408 405 F HA 0.811 5.339 4.527 0.001 0.000 0.325 405 F C 0.634 176.453 175.800 0.032 0.000 1.082 405 F CA -0.693 57.292 58.000 -0.025 0.000 1.032 405 F CB 1.343 40.316 39.000 -0.046 0.000 1.259 405 F HN 0.051 nan 8.300 nan 0.000 0.503 406 I N 1.152 121.744 120.570 0.037 0.000 2.569 406 I HA 0.336 4.506 4.170 0.001 0.000 0.290 406 I C 0.776 176.945 176.117 0.086 0.000 1.088 406 I CA -0.737 60.618 61.300 0.092 0.000 1.047 406 I CB 1.010 39.058 38.000 0.080 0.000 1.237 406 I HN 1.040 nan 8.210 nan 0.000 0.421 407 H N 4.669 123.782 119.070 0.073 0.000 2.355 407 H HA 0.142 4.699 4.556 0.001 0.000 0.303 407 H C 1.628 176.958 175.328 0.003 0.000 1.061 407 H CA 1.840 57.926 56.048 0.064 0.000 1.368 407 H CB 0.399 30.194 29.762 0.055 0.000 1.412 407 H HN 0.731 nan 8.280 nan 0.000 0.523 408 R N -0.361 120.230 120.500 0.153 0.000 3.922 408 R HA -0.180 4.160 4.340 0.001 0.000 0.447 408 R C -0.663 175.700 176.300 0.106 0.000 1.035 408 R CA 1.194 57.315 56.100 0.035 0.000 1.289 408 R CB -1.228 28.929 30.300 -0.239 0.000 1.906 408 R HN 0.360 nan 8.270 nan 0.000 0.540 409 D N -0.101 120.488 120.400 0.315 0.000 3.216 409 D HA 0.129 4.770 4.640 0.001 0.000 0.348 409 D C -1.261 175.154 176.300 0.192 0.000 1.407 409 D CA -0.372 53.749 54.000 0.202 0.000 0.744 409 D CB 0.336 41.167 40.800 0.053 0.000 1.264 409 D HN -0.018 nan 8.370 nan 0.000 0.543 410 L N 1.771 123.093 121.223 0.164 0.000 2.433 410 L HA 0.653 4.993 4.340 0.001 0.000 0.275 410 L C -0.229 176.649 176.870 0.012 0.000 1.128 410 L CA 0.258 55.081 54.840 -0.028 0.000 0.875 410 L CB 0.232 42.350 42.059 0.099 0.000 1.171 410 L HN 0.282 nan 8.230 nan 0.000 0.463 411 A N 3.736 126.497 122.820 -0.099 0.000 2.599 411 A HA 0.666 4.987 4.320 0.001 0.000 0.294 411 A C 0.593 178.152 177.584 -0.043 0.000 1.055 411 A CA -0.133 51.830 52.037 -0.122 0.000 0.683 411 A CB 0.348 18.931 19.000 -0.694 0.000 1.278 411 A HN 0.871 nan 8.150 nan 0.000 0.412 412 A N 0.922 123.788 122.820 0.076 0.000 1.958 412 A HA -0.218 4.103 4.320 0.001 0.000 0.221 412 A C 1.919 179.525 177.584 0.037 0.000 1.178 412 A CA 2.286 54.361 52.037 0.063 0.000 0.642 412 A CB -0.667 18.412 19.000 0.131 0.000 0.816 412 A HN 1.174 nan 8.150 nan 0.000 0.453 413 R N -1.050 119.465 120.500 0.024 0.000 2.237 413 R HA 0.015 4.355 4.340 0.001 0.000 0.219 413 R C 0.563 176.935 176.300 0.121 0.000 1.080 413 R CA 1.445 57.604 56.100 0.098 0.000 0.995 413 R CB -0.358 29.969 30.300 0.045 0.000 0.875 413 R HN 0.358 nan 8.270 nan 0.000 0.462 414 N N -0.091 118.610 118.700 0.001 0.000 2.214 414 N HA 0.122 4.862 4.740 0.001 0.000 0.214 414 N C -0.815 174.635 175.510 -0.099 0.000 1.132 414 N CA -0.094 52.940 53.050 -0.026 0.000 0.856 414 N CB 0.640 39.095 38.487 -0.054 0.000 1.020 414 N HN 0.137 nan 8.380 nan 0.000 0.509 415 C N 0.833 120.082 119.300 -0.085 0.000 2.397 415 C HA 0.625 5.086 4.460 0.001 0.000 0.343 415 C C 0.352 175.277 174.990 -0.107 0.000 1.188 415 C CA -0.790 58.163 59.018 -0.108 0.000 1.992 415 C CB 0.945 28.624 27.740 -0.101 0.000 2.358 415 C HN 0.168 nan 8.230 nan 0.000 0.518 416 L N 1.742 122.892 121.223 -0.123 0.000 2.341 416 L HA 0.803 5.143 4.340 0.001 0.000 0.267 416 L C -0.700 176.077 176.870 -0.155 0.000 1.009 416 L CA -0.546 54.210 54.840 -0.140 0.000 0.819 416 L CB 1.717 43.689 42.059 -0.145 0.000 1.323 416 L HN 0.350 nan 8.230 nan 0.000 0.425 417 V N 0.554 120.364 119.914 -0.174 0.000 2.555 417 V HA 0.833 4.953 4.120 0.001 0.000 0.302 417 V C 0.297 176.330 176.094 -0.102 0.000 1.038 417 V CA -0.336 61.826 62.300 -0.229 0.000 0.887 417 V CB 1.485 33.014 31.823 -0.489 0.000 0.991 417 V HN 0.903 nan 8.190 nan 0.000 0.434 418 G N 1.892 110.647 108.800 -0.075 0.000 3.251 418 G HA2 0.560 4.521 3.960 0.001 0.000 0.248 418 G HA3 0.560 4.521 3.960 0.001 0.000 0.248 418 G C -0.714 174.247 174.900 0.102 0.000 1.320 418 G CA -0.526 44.615 45.100 0.068 0.000 0.982 418 G HN 0.495 nan 8.290 nan 0.000 0.575 419 E N 0.370 120.651 120.200 0.135 0.000 2.418 419 E HA 0.039 4.389 4.350 0.001 0.000 0.261 419 E C 0.120 176.695 176.600 -0.042 0.000 1.070 419 E CA 0.329 56.779 56.400 0.084 0.000 0.931 419 E CB 0.210 29.972 29.700 0.104 0.000 0.954 419 E HN 0.545 nan 8.360 nan 0.000 0.439 420 N N 1.368 119.991 118.700 -0.127 0.000 2.721 420 N HA -0.258 4.482 4.740 0.001 0.000 0.249 420 N C -0.687 174.833 175.510 0.016 0.000 1.072 420 N CA 0.867 53.858 53.050 -0.098 0.000 0.710 420 N CB -1.677 36.826 38.487 0.027 0.000 0.993 420 N HN 0.667 nan 8.380 nan 0.000 0.547 421 H N -3.869 115.178 119.070 -0.040 0.000 2.820 421 H HA -0.153 4.404 4.556 0.001 0.000 0.295 421 H C -0.324 174.936 175.328 -0.113 0.000 1.187 421 H CA 0.557 56.565 56.048 -0.067 0.000 1.144 421 H CB -1.363 28.466 29.762 0.112 0.000 1.354 421 H HN 0.175 nan 8.280 nan 0.000 0.395 422 V N 1.412 121.308 119.914 -0.030 0.000 2.521 422 V HA 0.169 4.289 4.120 0.001 0.000 0.286 422 V C 0.716 176.704 176.094 -0.178 0.000 1.034 422 V CA 0.015 62.248 62.300 -0.111 0.000 1.045 422 V CB 1.414 33.212 31.823 -0.042 0.000 0.974 422 V HN 0.128 nan 8.190 nan 0.000 0.480 423 V N 6.229 126.000 119.914 -0.239 0.000 2.555 423 V HA 0.538 4.659 4.120 0.001 0.000 0.302 423 V C -0.101 175.899 176.094 -0.156 0.000 1.038 423 V CA -0.903 61.271 62.300 -0.210 0.000 0.887 423 V CB 1.955 33.630 31.823 -0.246 0.000 0.991 423 V HN 0.846 nan 8.190 nan 0.000 0.434 424 K N 2.906 123.233 120.400 -0.120 0.000 2.427 424 K HA 0.644 4.964 4.320 0.001 0.000 0.252 424 K C -1.246 175.308 176.600 -0.077 0.000 0.931 424 K CA -0.764 55.478 56.287 -0.074 0.000 0.793 424 K CB 2.660 35.137 32.500 -0.038 0.000 1.211 424 K HN 0.415 nan 8.250 nan 0.000 0.426 425 V N 2.294 122.169 119.914 -0.064 0.000 2.686 425 V HA 0.451 4.571 4.120 0.001 0.000 0.295 425 V C 0.247 176.293 176.094 -0.080 0.000 1.055 425 V CA 0.048 62.282 62.300 -0.110 0.000 1.050 425 V CB 1.023 32.766 31.823 -0.134 0.000 0.984 425 V HN 0.987 nan 8.190 nan 0.000 0.482 426 A N 2.818 125.485 122.820 -0.254 0.000 2.507 426 A HA 0.768 5.088 4.320 0.001 0.000 0.284 426 A C -0.762 176.418 177.584 -0.673 0.000 1.281 426 A CA -0.571 51.242 52.037 -0.374 0.000 0.744 426 A CB 0.920 19.842 19.000 -0.129 0.000 1.332 426 A HN 0.771 nan 8.150 nan 0.000 0.454 427 D N -1.053 119.046 120.400 -0.502 0.000 3.437 427 D HA -0.132 4.508 4.640 0.001 0.000 0.243 427 D C -0.749 175.225 176.300 -0.544 0.000 1.104 427 D CA 1.015 54.822 54.000 -0.323 0.000 1.009 427 D CB -1.481 39.246 40.800 -0.120 0.000 0.937 427 D HN 0.424 nan 8.370 nan 0.000 0.417 428 F N -0.178 119.684 119.950 -0.146 0.000 2.898 428 F HA 0.351 4.878 4.527 0.001 0.000 0.290 428 F C 2.185 177.847 175.800 -0.230 0.000 1.195 428 F CA -0.127 57.709 58.000 -0.274 0.000 1.387 428 F CB 0.420 39.300 39.000 -0.200 0.000 0.976 428 F HN 0.313 nan 8.300 nan 0.000 0.510 429 G N 0.276 109.013 108.800 -0.104 0.000 2.462 429 G HA2 -0.170 3.790 3.960 0.001 0.000 0.220 429 G HA3 -0.170 3.790 3.960 0.001 0.000 0.220 429 G C 1.205 176.044 174.900 -0.101 0.000 1.121 429 G CA 0.791 45.840 45.100 -0.084 0.000 0.758 429 G HN 0.478 nan 8.290 nan 0.000 0.559 430 L N 0.719 121.849 121.223 -0.155 0.000 3.184 430 L HA 0.261 4.601 4.340 0.001 0.000 0.283 430 L C 0.241 176.973 176.870 -0.231 0.000 1.218 430 L CA -0.410 54.323 54.840 -0.179 0.000 1.028 430 L CB 0.808 42.764 42.059 -0.172 0.000 1.400 430 L HN -0.046 nan 8.230 nan 0.000 0.591 431 S N 1.255 116.836 115.700 -0.198 0.000 2.579 431 S HA 0.523 4.993 4.470 0.001 0.000 0.275 431 S C 0.056 174.554 174.600 -0.170 0.000 1.345 431 S CA -0.167 57.938 58.200 -0.158 0.000 1.031 431 S CB 0.882 64.074 63.200 -0.013 0.000 0.892 431 S HN 0.293 nan 8.310 nan 0.000 0.529 432 R N 0.380 120.779 120.500 -0.168 0.000 2.594 432 R HA 0.309 4.650 4.340 0.001 0.000 0.265 432 R C -1.663 174.562 176.300 -0.126 0.000 1.070 432 R CA -0.945 55.040 56.100 -0.192 0.000 0.909 432 R CB 1.103 31.195 30.300 -0.346 0.000 1.243 432 R HN 0.465 nan 8.270 nan 0.000 0.455 433 L N 2.925 124.087 121.223 -0.102 0.000 2.361 433 L HA 0.345 4.685 4.340 0.001 0.000 0.278 433 L C -0.466 176.373 176.870 -0.053 0.000 1.113 433 L CA 0.541 55.340 54.840 -0.069 0.000 0.849 433 L CB 0.571 42.594 42.059 -0.060 0.000 1.155 433 L HN 0.571 nan 8.230 nan 0.000 0.452 434 M N 4.703 124.289 119.600 -0.024 0.000 2.146 434 M HA 0.188 4.668 4.480 0.001 0.000 0.357 434 M C 1.058 177.373 176.300 0.025 0.000 1.261 434 M CA -0.159 55.150 55.300 0.016 0.000 1.106 434 M CB 1.379 34.008 32.600 0.047 0.000 1.612 434 M HN 0.827 nan 8.290 nan 0.000 0.470 435 T N -0.903 113.676 114.554 0.042 0.000 3.100 435 T HA 0.227 4.578 4.350 0.001 0.000 0.253 435 T C 0.857 175.580 174.700 0.038 0.000 1.118 435 T CA 0.336 62.457 62.100 0.034 0.000 1.058 435 T CB 0.061 68.951 68.868 0.037 0.000 0.953 435 T HN 0.792 nan 8.240 nan 0.000 0.515 436 G N 1.005 109.836 108.800 0.051 0.000 3.356 436 G HA2 0.426 4.387 3.960 0.001 0.000 0.178 436 G HA3 0.426 4.387 3.960 0.001 0.000 0.178 436 G C -0.430 174.496 174.900 0.044 0.000 1.130 436 G CA -0.108 45.017 45.100 0.043 0.000 0.800 436 G HN 0.231 nan 8.290 nan 0.000 0.669 437 D N -0.126 120.302 120.400 0.046 0.000 2.454 437 D HA 0.149 4.789 4.640 0.001 0.000 0.214 437 D C 0.849 177.190 176.300 0.069 0.000 1.088 437 D CA 0.810 54.838 54.000 0.047 0.000 0.855 437 D CB 0.992 41.809 40.800 0.029 0.000 1.025 437 D HN 0.457 nan 8.370 nan 0.000 0.502 438 T N -2.064 112.539 114.554 0.082 0.000 2.901 438 T HA 0.531 4.881 4.350 0.001 0.000 0.293 438 T C -1.385 173.428 174.700 0.188 0.000 1.084 438 T CA -0.895 61.276 62.100 0.118 0.000 1.008 438 T CB 2.611 71.516 68.868 0.062 0.000 1.170 438 T HN 0.000 nan 8.240 nan 0.000 0.509 439 Y N 0.416 120.778 120.300 0.102 0.000 2.406 439 Y HA 0.578 5.129 4.550 0.001 0.000 0.340 439 Y C -0.854 175.152 175.900 0.177 0.000 0.975 439 Y CA -0.563 57.602 58.100 0.108 0.000 1.056 439 Y CB 2.122 40.632 38.460 0.083 0.000 1.210 439 Y HN 0.868 nan 8.280 nan 0.000 0.448 440 T N 6.315 120.542 114.554 -0.546 0.000 2.749 440 T HA 0.667 5.018 4.350 0.001 0.000 0.287 440 T C -0.021 174.297 174.700 -0.635 0.000 0.970 440 T CA -0.295 61.582 62.100 -0.371 0.000 0.980 440 T CB 0.530 69.285 68.868 -0.188 0.000 0.924 440 T HN 0.837 nan 8.240 nan 0.000 0.456 441 A N 2.799 125.534 122.820 -0.142 0.000 2.425 441 A HA 0.576 4.896 4.320 0.001 0.000 0.242 441 A C 0.736 178.360 177.584 0.067 0.000 1.077 441 A CA -0.310 51.762 52.037 0.058 0.000 0.781 441 A CB -0.461 18.835 19.000 0.493 0.000 1.020 441 A HN 1.127 nan 8.150 nan 0.000 0.494 442 H N -0.244 118.880 119.070 0.089 0.000 2.790 442 H HA 0.543 5.100 4.556 0.001 0.000 0.358 442 H C 0.918 176.285 175.328 0.065 0.000 1.103 442 H CA -0.262 55.821 56.048 0.058 0.000 1.426 442 H CB 0.067 29.865 29.762 0.060 0.000 1.424 442 H HN 1.759 nan 8.280 nan 0.000 0.599 443 A N 1.093 123.932 122.820 0.031 0.000 2.567 443 A HA 0.447 4.767 4.320 0.001 0.000 0.240 443 A C 2.070 179.648 177.584 -0.010 0.000 1.053 443 A CA 0.947 52.991 52.037 0.012 0.000 0.755 443 A CB -1.021 17.979 19.000 -0.000 0.000 0.978 443 A HN 2.738 nan 8.150 nan 0.000 0.507 444 G N 0.708 109.484 108.800 -0.041 0.000 2.143 444 G HA2 0.144 4.105 3.960 0.001 0.000 0.248 444 G HA3 0.144 4.105 3.960 0.001 0.000 0.248 444 G C 0.579 175.407 174.900 -0.120 0.000 0.991 444 G CA 0.551 45.602 45.100 -0.081 0.000 0.689 444 G HN 2.253 nan 8.290 nan 0.000 0.522 445 A N -0.658 122.088 122.820 -0.123 0.000 2.445 445 A HA 0.774 5.095 4.320 0.001 0.000 0.242 445 A C 0.568 177.796 177.584 -0.592 0.000 1.075 445 A CA 1.397 53.323 52.037 -0.185 0.000 0.777 445 A CB 0.433 19.489 19.000 0.094 0.000 1.013 445 A HN 1.892 nan 8.150 nan 0.000 0.493 446 K N 1.486 121.591 120.400 -0.493 0.000 2.345 446 K HA 0.695 5.015 4.320 0.001 0.000 0.255 446 K C -1.172 175.224 176.600 -0.340 0.000 0.934 446 K CA -0.533 55.436 56.287 -0.529 0.000 0.801 446 K CB 0.942 33.310 32.500 -0.220 0.000 1.137 446 K HN 0.592 nan 8.250 nan 0.000 0.424 447 F N 0.939 120.942 119.950 0.089 0.000 2.598 447 F HA 0.637 5.164 4.527 0.001 0.000 0.327 447 F C -2.013 173.864 175.800 0.129 0.000 1.057 447 F CA -3.141 54.937 58.000 0.130 0.000 0.957 447 F CB 1.636 40.757 39.000 0.201 0.000 1.278 447 F HN 0.322 nan 8.300 nan 0.000 0.484 448 P HA 0.235 nan 4.420 nan 0.000 0.273 448 P C 0.985 178.543 177.300 0.430 0.000 1.428 448 P CA -0.045 63.267 63.100 0.353 0.000 0.995 448 P CB 0.311 32.190 31.700 0.298 0.000 1.286 449 I N 2.293 123.044 120.570 0.302 0.000 2.208 449 I HA -0.242 3.929 4.170 0.001 0.000 0.245 449 I C 2.222 178.429 176.117 0.150 0.000 1.097 449 I CA 1.513 62.932 61.300 0.197 0.000 1.363 449 I CB -1.307 36.746 38.000 0.089 0.000 1.051 449 I HN 0.429 nan 8.210 nan 0.000 0.413 450 K N -1.024 119.472 120.400 0.159 0.000 2.209 450 K HA -0.186 4.134 4.320 0.001 0.000 0.204 450 K C 1.969 178.561 176.600 -0.013 0.000 1.048 450 K CA 1.658 57.912 56.287 -0.055 0.000 0.940 450 K CB -0.143 32.221 32.500 -0.227 0.000 0.729 450 K HN 0.574 nan 8.250 nan 0.000 0.451 451 W N 1.115 122.560 121.300 0.242 0.000 3.211 451 W HA 0.097 4.757 4.660 0.001 0.000 0.292 451 W C 0.046 176.754 176.519 0.314 0.000 1.268 451 W CA 0.059 57.590 57.345 0.311 0.000 1.702 451 W CB 0.284 29.898 29.460 0.257 0.000 1.092 451 W HN -0.147 nan 8.180 nan 0.000 0.643 452 T N 1.402 116.162 114.554 0.343 0.000 2.806 452 T HA 0.489 4.840 4.350 0.001 0.000 0.290 452 T C 0.398 174.901 174.700 -0.329 0.000 0.966 452 T CA -0.362 61.799 62.100 0.102 0.000 1.060 452 T CB 1.924 70.866 68.868 0.123 0.000 0.927 452 T HN -0.040 nan 8.240 nan 0.000 0.485 453 A N 5.528 128.007 122.820 -0.569 0.000 2.466 453 A HA 0.370 4.691 4.320 0.001 0.000 0.238 453 A C -0.839 176.227 177.584 -0.863 0.000 1.074 453 A CA -1.153 50.177 52.037 -1.177 0.000 0.774 453 A CB -0.055 18.547 19.000 -0.662 0.000 1.015 453 A HN 0.550 nan 8.150 nan 0.000 0.498 454 P HA -0.210 nan 4.420 nan 0.000 0.216 454 P C 1.143 178.211 177.300 -0.386 0.000 1.150 454 P CA 1.641 64.370 63.100 -0.618 0.000 0.837 454 P CB 0.001 31.051 31.700 -1.084 0.000 0.786 455 E N 0.353 120.273 120.200 -0.466 0.000 2.204 455 E HA -0.098 4.252 4.350 0.001 0.000 0.194 455 E C 1.648 178.100 176.600 -0.247 0.000 0.989 455 E CA 1.232 57.510 56.400 -0.203 0.000 0.824 455 E CB -1.032 28.565 29.700 -0.171 0.000 0.756 455 E HN 0.166 nan 8.360 nan 0.000 0.477 456 S N 1.192 116.613 115.700 -0.465 0.000 2.371 456 S HA 0.038 4.508 4.470 0.001 0.000 0.224 456 S C 2.162 176.548 174.600 -0.357 0.000 1.029 456 S CA 0.773 58.550 58.200 -0.705 0.000 0.978 456 S CB -0.223 62.289 63.200 -1.147 0.000 0.833 456 S HN 0.191 nan 8.310 nan 0.000 0.466 457 L N 1.115 122.207 121.223 -0.217 0.000 2.017 457 L HA -0.101 4.239 4.340 0.001 0.000 0.208 457 L C 2.788 179.539 176.870 -0.198 0.000 1.073 457 L CA 1.353 56.158 54.840 -0.059 0.000 0.745 457 L CB -0.627 41.412 42.059 -0.033 0.000 0.894 457 L HN 0.329 nan 8.230 nan 0.000 0.432 458 A N -1.028 121.577 122.820 -0.358 0.000 1.898 458 A HA -0.121 4.199 4.320 0.001 0.000 0.214 458 A C 1.402 178.589 177.584 -0.662 0.000 1.183 458 A CA 1.243 52.878 52.037 -0.670 0.000 0.622 458 A CB -0.374 18.075 19.000 -0.918 0.000 0.824 458 A HN 0.469 nan 8.150 nan 0.000 0.444 459 Y N -1.651 118.576 120.300 -0.121 0.000 2.641 459 Y HA 0.273 4.824 4.550 0.001 0.000 0.248 459 Y C 0.560 176.404 175.900 -0.093 0.000 1.170 459 Y CA -0.734 57.307 58.100 -0.098 0.000 1.201 459 Y CB -0.088 38.309 38.460 -0.104 0.000 1.232 459 Y HN 0.318 nan 8.280 nan 0.000 0.537 460 N N 0.351 119.055 118.700 0.007 0.000 2.693 460 N HA -0.169 4.571 4.740 0.001 0.000 0.249 460 N C -0.789 174.659 175.510 -0.103 0.000 1.119 460 N CA 1.512 54.584 53.050 0.037 0.000 0.717 460 N CB -1.283 37.315 38.487 0.185 0.000 1.071 460 N HN 0.201 nan 8.380 nan 0.000 0.555 461 T N 0.407 114.809 114.554 -0.253 0.000 2.767 461 T HA 0.540 4.891 4.350 0.001 0.000 0.288 461 T C 0.090 174.535 174.700 -0.425 0.000 0.963 461 T CA -0.210 61.773 62.100 -0.194 0.000 1.019 461 T CB 0.547 69.352 68.868 -0.105 0.000 0.923 461 T HN 0.041 nan 8.240 nan 0.000 0.468 462 F N 1.938 121.888 119.950 0.001 0.000 2.508 462 F HA 0.684 5.211 4.527 0.001 0.000 0.325 462 F C 0.786 176.630 175.800 0.072 0.000 1.090 462 F CA -0.596 57.425 58.000 0.037 0.000 0.945 462 F CB 2.085 41.146 39.000 0.101 0.000 1.156 462 F HN 0.679 nan 8.300 nan 0.000 0.463 463 S N 0.311 116.147 115.700 0.227 0.000 2.688 463 S HA 0.648 5.118 4.470 0.001 0.000 0.275 463 S C 0.548 175.252 174.600 0.173 0.000 1.175 463 S CA -0.294 58.002 58.200 0.159 0.000 0.818 463 S CB 0.532 63.780 63.200 0.080 0.000 1.157 463 S HN 0.775 nan 8.310 nan 0.000 0.482 464 I N 0.637 121.293 120.570 0.143 0.000 2.361 464 I HA 0.016 4.186 4.170 0.001 0.000 0.251 464 I C 2.366 178.549 176.117 0.110 0.000 1.133 464 I CA 1.930 63.334 61.300 0.172 0.000 1.413 464 I CB -1.520 36.571 38.000 0.151 0.000 1.073 464 I HN 0.738 nan 8.210 nan 0.000 0.424 465 K N 1.168 121.603 120.400 0.058 0.000 2.211 465 K HA -0.115 4.206 4.320 0.001 0.000 0.203 465 K C 2.504 179.170 176.600 0.109 0.000 1.050 465 K CA 1.601 57.904 56.287 0.028 0.000 0.945 465 K CB -0.549 31.961 32.500 0.017 0.000 0.732 465 K HN 0.793 nan 8.250 nan 0.000 0.451 466 S N 1.274 117.053 115.700 0.132 0.000 2.371 466 S HA -0.127 4.343 4.470 0.001 0.000 0.224 466 S C 1.521 176.310 174.600 0.315 0.000 1.029 466 S CA 1.086 59.389 58.200 0.171 0.000 0.978 466 S CB -0.130 63.124 63.200 0.091 0.000 0.833 466 S HN 0.094 nan 8.310 nan 0.000 0.466 467 D N 1.409 122.011 120.400 0.336 0.000 2.182 467 D HA -0.056 4.584 4.640 0.001 0.000 0.201 467 D C 2.032 178.628 176.300 0.494 0.000 0.986 467 D CA 1.037 55.310 54.000 0.455 0.000 0.847 467 D CB -0.529 40.590 40.800 0.533 0.000 0.942 467 D HN 0.349 nan 8.370 nan 0.000 0.467 468 V N 0.537 120.551 119.914 0.167 0.000 2.343 468 V HA -0.196 3.925 4.120 0.001 0.000 0.247 468 V C 2.158 178.427 176.094 0.292 0.000 1.051 468 V CA 1.277 63.539 62.300 -0.062 0.000 1.036 468 V CB -0.470 31.161 31.823 -0.321 0.000 0.654 468 V HN 0.403 nan 8.190 nan 0.000 0.451 469 W N 1.269 122.685 121.300 0.193 0.000 2.317 469 W HA -0.294 4.366 4.660 0.001 0.000 0.318 469 W C 2.551 179.323 176.519 0.422 0.000 1.227 469 W CA 2.730 60.263 57.345 0.313 0.000 1.269 469 W CB -0.652 28.942 29.460 0.222 0.000 1.155 469 W HN 0.298 nan 8.180 nan 0.000 0.484 470 A N 0.337 123.586 122.820 0.715 0.000 1.917 470 A HA -0.292 4.028 4.320 0.001 0.000 0.219 470 A C 1.945 179.861 177.584 0.553 0.000 1.182 470 A CA 1.940 54.373 52.037 0.659 0.000 0.633 470 A CB -1.714 17.636 19.000 0.583 0.000 0.819 470 A HN 0.408 nan 8.150 nan 0.000 0.448 471 F N 1.221 121.401 119.950 0.384 0.000 2.120 471 F HA -0.115 4.412 4.527 0.001 0.000 0.300 471 F C 2.313 178.248 175.800 0.226 0.000 1.095 471 F CA 1.562 59.749 58.000 0.313 0.000 1.249 471 F CB -0.787 38.466 39.000 0.421 0.000 0.995 471 F HN 0.203 nan 8.300 nan 0.000 0.480 472 G N -0.124 108.769 108.800 0.155 0.000 2.446 472 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 472 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 472 G C 1.780 176.807 174.900 0.211 0.000 1.168 472 G CA 1.298 46.328 45.100 -0.117 0.000 0.771 472 G HN 0.356 nan 8.290 nan 0.000 0.551 473 V N 0.823 121.006 119.914 0.448 0.000 2.343 473 V HA -0.138 3.982 4.120 0.001 0.000 0.247 473 V C 2.683 178.959 176.094 0.303 0.000 1.051 473 V CA 1.618 64.115 62.300 0.329 0.000 1.036 473 V CB -0.506 31.338 31.823 0.034 0.000 0.654 473 V HN 0.369 nan 8.190 nan 0.000 0.451 474 L N -0.134 121.251 121.223 0.270 0.000 2.043 474 L HA -0.184 4.156 4.340 0.001 0.000 0.212 474 L C 2.193 179.050 176.870 -0.022 0.000 1.075 474 L CA 1.911 56.848 54.840 0.161 0.000 0.752 474 L CB -0.745 41.346 42.059 0.053 0.000 0.891 474 L HN 0.213 nan 8.230 nan 0.000 0.432 475 L N -2.124 118.978 121.223 -0.201 0.000 2.079 475 L HA -0.260 4.080 4.340 0.001 0.000 0.210 475 L C 2.418 179.289 176.870 0.001 0.000 1.081 475 L CA 1.806 56.517 54.840 -0.214 0.000 0.752 475 L CB -0.645 41.247 42.059 -0.279 0.000 0.896 475 L HN 0.529 nan 8.230 nan 0.000 0.433 476 W N 1.185 122.465 121.300 -0.034 0.000 2.388 476 W HA -0.151 4.509 4.660 0.001 0.000 0.294 476 W C 2.427 178.946 176.519 -0.001 0.000 1.212 476 W CA 1.287 58.648 57.345 0.028 0.000 1.271 476 W CB 0.090 29.633 29.460 0.138 0.000 1.126 476 W HN 0.081 nan 8.180 nan 0.000 0.535 477 E N 0.258 120.647 120.200 0.314 0.000 2.058 477 E HA -0.287 4.064 4.350 0.001 0.000 0.194 477 E C 2.077 178.649 176.600 -0.047 0.000 0.997 477 E CA 2.027 58.541 56.400 0.189 0.000 0.801 477 E CB -0.619 29.252 29.700 0.285 0.000 0.746 477 E HN 0.383 nan 8.360 nan 0.000 0.450 478 I N 1.191 121.706 120.570 -0.091 0.000 2.179 478 I HA -0.257 3.914 4.170 0.001 0.000 0.242 478 I C 2.630 178.537 176.117 -0.350 0.000 1.088 478 I CA 0.957 62.133 61.300 -0.207 0.000 1.357 478 I CB -0.394 37.480 38.000 -0.211 0.000 1.051 478 I HN 0.062 nan 8.210 nan 0.000 0.409 479 A N 0.520 123.152 122.820 -0.313 0.000 2.032 479 A HA -0.232 4.088 4.320 0.001 0.000 0.221 479 A C 2.174 179.512 177.584 -0.410 0.000 1.165 479 A CA 2.397 54.223 52.037 -0.352 0.000 0.645 479 A CB -1.073 17.751 19.000 -0.293 0.000 0.807 479 A HN 0.565 nan 8.150 nan 0.000 0.453 480 T N -6.589 107.687 114.554 -0.463 0.000 3.145 480 T HA 0.270 4.621 4.350 0.001 0.000 0.255 480 T C 0.248 174.908 174.700 -0.067 0.000 1.039 480 T CA 0.126 62.005 62.100 -0.369 0.000 0.928 480 T CB -0.673 67.770 68.868 -0.708 0.000 1.029 480 T HN 0.512 nan 8.240 nan 0.000 0.554 481 Y N 1.264 121.476 120.300 -0.148 0.000 3.305 481 Y HA -0.114 4.437 4.550 0.001 0.000 0.212 481 Y C 1.390 177.266 175.900 -0.040 0.000 1.248 481 Y CA 0.902 58.955 58.100 -0.079 0.000 1.359 481 Y CB -2.051 36.362 38.460 -0.078 0.000 1.407 481 Y HN 0.743 nan 8.280 nan 0.000 0.572 482 G N -0.975 107.857 108.800 0.055 0.000 2.140 482 G HA2 -0.279 3.681 3.960 0.001 0.000 0.211 482 G HA3 -0.279 3.681 3.960 0.001 0.000 0.211 482 G C 0.170 175.152 174.900 0.136 0.000 1.013 482 G CA -0.086 45.081 45.100 0.111 0.000 0.705 482 G HN 0.397 nan 8.290 nan 0.000 0.508 483 M N 0.818 120.477 119.600 0.099 0.000 2.247 483 M HA 0.408 4.888 4.480 0.001 0.000 0.326 483 M C 0.738 177.255 176.300 0.361 0.000 1.134 483 M CA -0.012 55.391 55.300 0.173 0.000 1.136 483 M CB 0.927 33.570 32.600 0.072 0.000 1.454 483 M HN 0.165 nan 8.290 nan 0.000 0.467 484 S N 2.914 118.816 115.700 0.338 0.000 2.523 484 S HA 0.353 4.824 4.470 0.001 0.000 0.275 484 S C -2.292 172.452 174.600 0.240 0.000 1.281 484 S CA -1.179 57.202 58.200 0.301 0.000 1.050 484 S CB 0.403 63.734 63.200 0.219 0.000 0.937 484 S HN 0.366 nan 8.310 nan 0.000 0.492 485 P HA 0.120 nan 4.420 nan 0.000 0.269 485 P C -0.735 176.386 177.300 -0.299 0.000 1.215 485 P CA -0.220 62.558 63.100 -0.536 0.000 0.780 485 P CB -0.158 31.115 31.700 -0.712 0.000 0.898 486 Y N -0.915 119.105 120.300 -0.465 0.000 2.981 486 Y HA -0.183 4.368 4.550 0.001 0.000 0.204 486 Y C -1.425 174.407 175.900 -0.113 0.000 1.265 486 Y CA -0.438 57.517 58.100 -0.243 0.000 0.941 486 Y CB -2.435 35.891 38.460 -0.223 0.000 1.254 486 Y HN 0.381 nan 8.280 nan 0.000 0.469 487 P HA 0.074 nan 4.420 nan 0.000 0.261 487 P C 1.247 178.586 177.300 0.065 0.000 1.183 487 P CA 1.799 64.948 63.100 0.083 0.000 0.761 487 P CB 1.048 32.819 31.700 0.118 0.000 0.785 488 G N 3.182 112.016 108.800 0.056 0.000 2.212 488 G HA2 -0.291 3.669 3.960 0.001 0.000 0.266 488 G HA3 -0.291 3.669 3.960 0.001 0.000 0.266 488 G C 0.275 175.182 174.900 0.012 0.000 0.978 488 G CA -0.124 44.997 45.100 0.035 0.000 0.632 488 G HN 0.522 nan 8.290 nan 0.000 0.537 489 I N 1.557 122.131 120.570 0.007 0.000 2.529 489 I HA 0.171 4.341 4.170 0.001 0.000 0.284 489 I C 0.571 176.663 176.117 -0.043 0.000 1.082 489 I CA -0.454 60.824 61.300 -0.037 0.000 1.406 489 I CB 0.738 38.699 38.000 -0.064 0.000 1.405 489 I HN 0.111 nan 8.210 nan 0.000 0.548 490 D N 6.317 126.684 120.400 -0.055 0.000 2.382 490 D HA 0.009 4.649 4.640 0.001 0.000 0.259 490 D C 1.059 177.321 176.300 -0.063 0.000 1.224 490 D CA 0.248 54.220 54.000 -0.047 0.000 0.894 490 D CB 0.840 41.613 40.800 -0.045 0.000 1.127 490 D HN 0.405 nan 8.370 nan 0.000 0.487 491 L N 3.050 124.244 121.223 -0.047 0.000 2.137 491 L HA -0.261 4.079 4.340 0.001 0.000 0.213 491 L C 2.321 179.158 176.870 -0.054 0.000 1.085 491 L CA 1.567 56.374 54.840 -0.054 0.000 0.760 491 L CB -0.545 41.503 42.059 -0.019 0.000 0.893 491 L HN 0.471 nan 8.230 nan 0.000 0.434 492 S N -1.714 113.960 115.700 -0.044 0.000 2.522 492 S HA -0.086 4.384 4.470 0.001 0.000 0.227 492 S C 1.694 176.274 174.600 -0.035 0.000 0.986 492 S CA 0.258 58.434 58.200 -0.039 0.000 0.929 492 S CB -0.008 63.170 63.200 -0.037 0.000 0.769 492 S HN 0.447 nan 8.310 nan 0.000 0.529 493 Q N 0.585 120.354 119.800 -0.053 0.000 2.408 493 Q HA 0.232 4.572 4.340 0.001 0.000 0.205 493 Q C 2.092 178.046 176.000 -0.078 0.000 0.919 493 Q CA 0.294 56.062 55.803 -0.059 0.000 0.932 493 Q CB -0.090 28.598 28.738 -0.084 0.000 1.058 493 Q HN 0.504 nan 8.270 nan 0.000 0.517 494 V N 0.657 120.505 119.914 -0.109 0.000 2.255 494 V HA -0.305 3.815 4.120 0.001 0.000 0.247 494 V C 2.058 178.099 176.094 -0.088 0.000 1.051 494 V CA 2.077 64.258 62.300 -0.198 0.000 1.018 494 V CB -0.812 30.825 31.823 -0.310 0.000 0.641 494 V HN 0.307 nan 8.190 nan 0.000 0.445 495 Y N 1.346 121.580 120.300 -0.110 0.000 2.081 495 Y HA -0.315 4.236 4.550 0.001 0.000 0.280 495 Y C 2.467 178.377 175.900 0.017 0.000 1.163 495 Y CA 2.307 60.389 58.100 -0.030 0.000 1.135 495 Y CB -0.380 38.056 38.460 -0.041 0.000 0.970 495 Y HN 0.330 nan 8.280 nan 0.000 0.498 496 D N 0.055 120.540 120.400 0.142 0.000 2.117 496 D HA -0.188 4.452 4.640 0.001 0.000 0.197 496 D C 2.347 178.615 176.300 -0.054 0.000 0.987 496 D CA 1.566 55.597 54.000 0.052 0.000 0.829 496 D CB -0.452 40.380 40.800 0.052 0.000 0.961 496 D HN 0.411 nan 8.370 nan 0.000 0.460 497 L N 0.298 121.485 121.223 -0.059 0.000 2.012 497 L HA -0.172 4.168 4.340 0.001 0.000 0.210 497 L C 2.632 179.511 176.870 0.015 0.000 1.073 497 L CA 0.768 55.577 54.840 -0.051 0.000 0.748 497 L CB -0.396 41.579 42.059 -0.141 0.000 0.891 497 L HN 0.043 nan 8.230 nan 0.000 0.431 498 L N -0.427 120.801 121.223 0.007 0.000 2.042 498 L HA -0.257 4.083 4.340 0.001 0.000 0.210 498 L C 2.654 179.467 176.870 -0.095 0.000 1.076 498 L CA 1.542 56.436 54.840 0.090 0.000 0.749 498 L CB -0.513 41.645 42.059 0.166 0.000 0.893 498 L HN 0.363 nan 8.230 nan 0.000 0.432 499 E N 0.361 120.348 120.200 -0.355 0.000 2.110 499 E HA -0.211 4.139 4.350 0.001 0.000 0.193 499 E C 1.793 178.094 176.600 -0.499 0.000 0.988 499 E CA 0.925 56.845 56.400 -0.800 0.000 0.804 499 E CB 0.207 29.548 29.700 -0.599 0.000 0.745 499 E HN 0.323 nan 8.360 nan 0.000 0.458 500 K N -0.803 119.452 120.400 -0.241 0.000 2.525 500 K HA 0.007 4.327 4.320 0.001 0.000 0.192 500 K C 1.095 177.638 176.600 -0.095 0.000 1.029 500 K CA 0.805 57.006 56.287 -0.145 0.000 1.029 500 K CB 0.695 33.155 32.500 -0.067 0.000 0.814 500 K HN 0.364 nan 8.250 nan 0.000 0.503 501 G N 1.189 109.937 108.800 -0.087 0.000 2.184 501 G HA2 -0.284 3.677 3.960 0.001 0.000 0.206 501 G HA3 -0.284 3.677 3.960 0.001 0.000 0.206 501 G C -0.169 174.772 174.900 0.068 0.000 0.995 501 G CA -0.191 44.897 45.100 -0.020 0.000 0.651 501 G HN 0.383 nan 8.290 nan 0.000 0.511 502 Y N 2.949 123.244 120.300 -0.007 0.000 2.511 502 Y HA 0.611 5.161 4.550 0.001 0.000 0.332 502 Y C 0.552 176.482 175.900 0.050 0.000 1.177 502 Y CA -0.083 58.031 58.100 0.023 0.000 1.422 502 Y CB 0.492 38.959 38.460 0.013 0.000 1.271 502 Y HN 0.197 nan 8.280 nan 0.000 0.550 503 R N 5.842 125.989 120.500 -0.588 0.000 2.808 503 R HA 0.356 4.696 4.340 0.001 0.000 0.272 503 R C -0.848 175.018 176.300 -0.724 0.000 0.995 503 R CA -1.195 54.636 56.100 -0.449 0.000 0.917 503 R CB 1.761 32.023 30.300 -0.064 0.000 1.217 503 R HN 0.846 nan 8.270 nan 0.000 0.471 504 M N 2.330 121.577 119.600 -0.590 0.000 2.252 504 M HA -0.001 4.479 4.480 0.001 0.000 0.333 504 M C 1.162 177.482 176.300 0.032 0.000 1.111 504 M CA 0.398 55.422 55.300 -0.459 0.000 1.140 504 M CB 0.382 32.397 32.600 -0.975 0.000 1.538 504 M HN 0.409 nan 8.290 nan 0.000 0.448 505 E N 3.535 123.784 120.200 0.082 0.000 2.374 505 E HA 0.029 4.379 4.350 0.001 0.000 0.260 505 E C -0.741 175.929 176.600 0.116 0.000 1.101 505 E CA -0.457 56.011 56.400 0.113 0.000 0.907 505 E CB 0.542 30.274 29.700 0.055 0.000 1.014 505 E HN 0.699 nan 8.360 nan 0.000 0.427 506 Q N 2.100 121.650 119.800 -0.417 0.000 2.262 506 Q HA 0.164 4.504 4.340 0.001 0.000 0.272 506 Q C -1.977 173.854 176.000 -0.281 0.000 1.076 506 Q CA -1.565 53.765 55.803 -0.789 0.000 0.905 506 Q CB 0.235 28.221 28.738 -1.253 0.000 1.182 506 Q HN 0.255 nan 8.270 nan 0.000 0.390 507 P HA -0.081 nan 4.420 nan 0.000 0.268 507 P C -1.114 176.087 177.300 -0.165 0.000 1.208 507 P CA -0.033 62.935 63.100 -0.219 0.000 0.777 507 P CB 0.477 31.949 31.700 -0.379 0.000 0.875 508 E N 0.374 120.503 120.200 -0.119 0.000 2.392 508 E HA 0.346 4.696 4.350 0.001 0.000 0.264 508 E C 1.264 177.826 176.600 -0.064 0.000 1.024 508 E CA -0.102 56.250 56.400 -0.080 0.000 0.903 508 E CB -0.377 29.291 29.700 -0.053 0.000 0.963 508 E HN 0.960 nan 8.360 nan 0.000 0.432 509 G N 0.605 109.377 108.800 -0.046 0.000 2.304 509 G HA2 -0.384 3.576 3.960 0.001 0.000 0.252 509 G HA3 -0.384 3.576 3.960 0.001 0.000 0.252 509 G C 0.685 175.565 174.900 -0.034 0.000 1.014 509 G CA 0.176 45.262 45.100 -0.024 0.000 0.619 509 G HN 1.474 nan 8.290 nan 0.000 0.525 510 C N 4.357 123.618 119.300 -0.065 0.000 2.651 510 C HA 0.554 5.015 4.460 0.001 0.000 0.410 510 C C -1.138 173.839 174.990 -0.022 0.000 1.372 510 C CA -1.374 57.613 59.018 -0.052 0.000 1.707 510 C CB -0.103 27.591 27.740 -0.076 0.000 2.501 510 C HN 0.430 nan 8.230 nan 0.000 0.598 511 P HA 0.221 nan 4.420 nan 0.000 0.271 511 P C -2.027 175.292 177.300 0.032 0.000 1.218 511 P CA -1.154 61.954 63.100 0.013 0.000 0.780 511 P CB 0.164 31.876 31.700 0.020 0.000 0.901 512 P HA -0.282 nan 4.420 nan 0.000 0.216 512 P C 1.664 178.991 177.300 0.046 0.000 1.157 512 P CA 2.621 65.756 63.100 0.058 0.000 0.880 512 P CB -0.452 31.266 31.700 0.030 0.000 0.791 513 K N -0.286 120.112 120.400 -0.002 0.000 2.063 513 K HA -0.145 4.176 4.320 0.001 0.000 0.208 513 K C 2.170 178.720 176.600 -0.084 0.000 1.048 513 K CA 2.177 58.433 56.287 -0.053 0.000 0.928 513 K CB -1.869 30.588 32.500 -0.070 0.000 0.713 513 K HN 0.028 nan 8.250 nan 0.000 0.442 514 V N -0.580 119.311 119.914 -0.037 0.000 2.427 514 V HA -0.178 3.942 4.120 0.001 0.000 0.248 514 V C 2.367 178.458 176.094 -0.005 0.000 1.051 514 V CA 1.600 63.885 62.300 -0.025 0.000 1.048 514 V CB -0.614 31.255 31.823 0.076 0.000 0.666 514 V HN 0.671 nan 8.190 nan 0.000 0.456 515 Y N 1.980 122.226 120.300 -0.091 0.000 2.224 515 Y HA -0.185 4.365 4.550 0.001 0.000 0.289 515 Y C 2.565 178.375 175.900 -0.149 0.000 1.146 515 Y CA 1.887 59.923 58.100 -0.107 0.000 1.182 515 Y CB -0.703 37.722 38.460 -0.058 0.000 0.983 515 Y HN 0.371 nan 8.280 nan 0.000 0.524 516 E N 0.336 120.432 120.200 -0.173 0.000 2.077 516 E HA -0.212 4.139 4.350 0.001 0.000 0.193 516 E C 2.062 178.482 176.600 -0.300 0.000 0.989 516 E CA 1.545 57.797 56.400 -0.245 0.000 0.800 516 E CB -1.224 28.400 29.700 -0.126 0.000 0.746 516 E HN 0.473 nan 8.360 nan 0.000 0.452 517 L N -0.481 120.589 121.223 -0.254 0.000 2.046 517 L HA 0.009 4.349 4.340 0.001 0.000 0.208 517 L C 2.702 179.370 176.870 -0.336 0.000 1.077 517 L CA 2.389 57.080 54.840 -0.248 0.000 0.747 517 L CB -0.219 41.700 42.059 -0.234 0.000 0.896 517 L HN 0.500 nan 8.230 nan 0.000 0.432 518 M N -1.510 117.828 119.600 -0.436 0.000 2.117 518 M HA -0.205 4.276 4.480 0.001 0.000 0.262 518 M C 2.233 177.800 176.300 -1.222 0.000 1.065 518 M CA 1.482 56.328 55.300 -0.757 0.000 1.114 518 M CB -0.164 32.066 32.600 -0.615 0.000 1.361 518 M HN 0.164 nan 8.290 nan 0.000 0.408 519 R N 0.074 119.999 120.500 -0.958 0.000 2.115 519 R HA -0.032 4.309 4.340 0.001 0.000 0.230 519 R C 2.112 178.141 176.300 -0.452 0.000 1.111 519 R CA 1.412 57.083 56.100 -0.714 0.000 0.976 519 R CB -1.150 28.808 30.300 -0.569 0.000 0.870 519 R HN 0.494 nan 8.270 nan 0.000 0.445 520 A N 0.469 123.056 122.820 -0.389 0.000 1.933 520 A HA -0.164 4.157 4.320 0.001 0.000 0.218 520 A C 2.468 179.924 177.584 -0.213 0.000 1.175 520 A CA 1.525 53.425 52.037 -0.229 0.000 0.628 520 A CB -0.771 18.118 19.000 -0.185 0.000 0.814 520 A HN 0.407 nan 8.150 nan 0.000 0.444 521 C N -2.273 116.811 119.300 -0.359 0.000 2.432 521 C HA -0.072 4.388 4.460 0.001 0.000 0.282 521 C C 1.313 176.172 174.990 -0.220 0.000 1.388 521 C CA -0.265 58.585 59.018 -0.279 0.000 1.777 521 C CB -1.509 26.032 27.740 -0.333 0.000 1.882 521 C HN 0.813 nan 8.230 nan 0.000 0.520 522 W N 1.238 122.270 121.300 -0.446 0.000 3.194 522 W HA 0.300 4.960 4.660 0.001 0.000 0.408 522 W C 0.440 176.888 176.519 -0.119 0.000 1.072 522 W CA -1.096 55.765 57.345 -0.807 0.000 1.953 522 W CB -0.800 28.107 29.460 -0.921 0.000 1.091 522 W HN 0.200 nan 8.180 nan 0.000 0.699 523 K N 0.665 121.195 120.400 0.217 0.000 2.401 523 K HA -0.105 4.216 4.320 0.001 0.000 0.278 523 K C 1.243 178.118 176.600 0.457 0.000 1.018 523 K CA -0.230 56.225 56.287 0.279 0.000 0.981 523 K CB 1.085 33.679 32.500 0.156 0.000 0.933 523 K HN 0.178 nan 8.250 nan 0.000 0.477 524 W N 2.951 124.393 121.300 0.235 0.000 2.333 524 W HA -0.169 4.491 4.660 0.001 0.000 0.316 524 W C -0.127 176.477 176.519 0.141 0.000 1.215 524 W CA 1.189 58.650 57.345 0.194 0.000 1.278 524 W CB 0.167 29.686 29.460 0.098 0.000 1.154 524 W HN 0.308 nan 8.180 nan 0.000 0.486 525 S N 1.734 117.569 115.700 0.225 0.000 2.488 525 S HA 0.055 4.525 4.470 0.001 0.000 0.278 525 S C -1.567 173.062 174.600 0.048 0.000 1.259 525 S CA -0.960 57.286 58.200 0.077 0.000 1.061 525 S CB 1.143 64.418 63.200 0.125 0.000 0.910 525 S HN 0.004 nan 8.310 nan 0.000 0.491 526 P HA -0.151 nan 4.420 nan 0.000 0.217 526 P C 1.329 178.640 177.300 0.019 0.000 1.148 526 P CA 1.102 64.207 63.100 0.008 0.000 0.828 526 P CB 0.083 31.762 31.700 -0.035 0.000 0.783 527 A N -0.078 122.750 122.820 0.013 0.000 1.972 527 A HA -0.204 4.117 4.320 0.001 0.000 0.219 527 A C 1.802 179.396 177.584 0.016 0.000 1.169 527 A CA 1.937 53.981 52.037 0.011 0.000 0.635 527 A CB -1.213 17.794 19.000 0.012 0.000 0.810 527 A HN 0.118 nan 8.150 nan 0.000 0.446 528 D N -0.409 120.011 120.400 0.035 0.000 2.347 528 D HA 0.019 4.660 4.640 0.001 0.000 0.213 528 D C 0.651 176.961 176.300 0.016 0.000 0.985 528 D CA 0.278 54.298 54.000 0.032 0.000 0.879 528 D CB -0.100 40.735 40.800 0.057 0.000 0.919 528 D HN 0.440 nan 8.370 nan 0.000 0.526 529 R N 1.725 122.237 120.500 0.020 0.000 2.594 529 R HA 0.204 4.544 4.340 0.001 0.000 0.272 529 R C -2.137 174.130 176.300 -0.054 0.000 1.074 529 R CA -1.171 54.923 56.100 -0.010 0.000 1.105 529 R CB 0.106 30.416 30.300 0.017 0.000 1.008 529 R HN 0.031 nan 8.270 nan 0.000 0.472 530 P HA -0.022 nan 4.420 nan 0.000 0.272 530 P C -0.454 176.757 177.300 -0.149 0.000 1.230 530 P CA -0.326 62.718 63.100 -0.094 0.000 0.788 530 P CB 0.901 32.546 31.700 -0.091 0.000 0.949 531 S N 0.700 116.336 115.700 -0.106 0.000 2.614 531 S HA 0.169 4.639 4.470 0.001 0.000 0.265 531 S C 0.978 175.502 174.600 -0.126 0.000 1.303 531 S CA -0.261 57.870 58.200 -0.115 0.000 1.000 531 S CB -0.190 62.997 63.200 -0.022 0.000 0.935 531 S HN 0.212 nan 8.310 nan 0.000 0.551 532 F N 1.130 121.052 119.950 -0.048 0.000 2.365 532 F HA 0.090 4.618 4.527 0.001 0.000 0.300 532 F C 2.585 178.366 175.800 -0.032 0.000 1.090 532 F CA 0.876 58.817 58.000 -0.099 0.000 1.408 532 F CB -1.158 37.761 39.000 -0.134 0.000 1.060 532 F HN 0.790 nan 8.300 nan 0.000 0.534 533 A N -0.016 122.899 122.820 0.159 0.000 1.873 533 A HA -0.171 4.149 4.320 0.001 0.000 0.215 533 A C 2.155 179.819 177.584 0.134 0.000 1.186 533 A CA 1.596 53.714 52.037 0.134 0.000 0.616 533 A CB -0.723 18.330 19.000 0.089 0.000 0.823 533 A HN 0.378 nan 8.150 nan 0.000 0.442 534 E N -0.652 119.594 120.200 0.076 0.000 2.038 534 E HA -0.160 4.190 4.350 0.001 0.000 0.195 534 E C 2.113 178.747 176.600 0.057 0.000 1.000 534 E CA 1.811 58.238 56.400 0.045 0.000 0.803 534 E CB -0.445 29.256 29.700 0.001 0.000 0.750 534 E HN 0.584 nan 8.360 nan 0.000 0.448 535 T N -0.157 114.442 114.554 0.075 0.000 2.684 535 T HA -0.235 4.115 4.350 0.001 0.000 0.267 535 T C 1.762 176.608 174.700 0.243 0.000 1.036 535 T CA 1.894 64.069 62.100 0.126 0.000 1.148 535 T CB -0.436 68.520 68.868 0.147 0.000 0.863 535 T HN 0.327 nan 8.240 nan 0.000 0.436 536 H N 1.183 120.351 119.070 0.164 0.000 2.353 536 H HA -0.029 4.527 4.556 0.001 0.000 0.300 536 H C 2.655 178.078 175.328 0.159 0.000 1.090 536 H CA 2.432 58.591 56.048 0.184 0.000 1.327 536 H CB -0.479 29.348 29.762 0.109 0.000 1.383 536 H HN 0.401 nan 8.280 nan 0.000 0.508 537 Q N 0.664 120.535 119.800 0.118 0.000 2.096 537 Q HA -0.060 4.280 4.340 0.001 0.000 0.204 537 Q C 2.652 178.636 176.000 -0.026 0.000 0.982 537 Q CA 1.965 57.792 55.803 0.040 0.000 0.850 537 Q CB -1.328 27.453 28.738 0.072 0.000 0.901 537 Q HN 0.748 nan 8.270 nan 0.000 0.422 538 A N -0.528 122.257 122.820 -0.059 0.000 1.902 538 A HA 0.062 4.382 4.320 0.001 0.000 0.217 538 A C 2.086 179.535 177.584 -0.225 0.000 1.181 538 A CA 1.567 53.498 52.037 -0.177 0.000 0.623 538 A CB -0.496 18.327 19.000 -0.295 0.000 0.818 538 A HN 0.601 nan 8.150 nan 0.000 0.443 539 F N -0.171 119.749 119.950 -0.051 0.000 2.206 539 F HA -0.020 4.507 4.527 0.001 0.000 0.298 539 F C 2.395 178.132 175.800 -0.106 0.000 1.090 539 F CA 1.408 59.370 58.000 -0.064 0.000 1.323 539 F CB -0.379 38.585 39.000 -0.060 0.000 1.028 539 F HN 0.296 nan 8.300 nan 0.000 0.492 540 E N -0.434 119.740 120.200 -0.042 0.000 2.110 540 E HA -0.175 4.176 4.350 0.001 0.000 0.193 540 E C 2.105 178.688 176.600 -0.029 0.000 0.988 540 E CA 1.692 58.026 56.400 -0.110 0.000 0.804 540 E CB -0.104 29.515 29.700 -0.135 0.000 0.745 540 E HN 0.283 nan 8.360 nan 0.000 0.458 541 T N 0.810 115.380 114.554 0.027 0.000 2.708 541 T HA -0.158 4.193 4.350 0.001 0.000 0.266 541 T C 1.883 176.613 174.700 0.050 0.000 1.037 541 T CA 1.213 63.348 62.100 0.057 0.000 1.146 541 T CB -0.099 68.782 68.868 0.021 0.000 0.865 541 T HN 0.159 nan 8.240 nan 0.000 0.435 542 M N -0.004 119.618 119.600 0.036 0.000 2.080 542 M HA -0.063 4.417 4.480 0.001 0.000 0.260 542 M C 2.150 178.524 176.300 0.123 0.000 1.068 542 M CA 1.703 57.039 55.300 0.061 0.000 1.109 542 M CB -0.571 32.060 32.600 0.052 0.000 1.342 542 M HN 0.221 nan 8.290 nan 0.000 0.405 543 F N 1.106 121.027 119.950 -0.048 0.000 2.075 543 F HA -0.234 4.293 4.527 0.001 0.000 0.297 543 F C 2.409 178.166 175.800 -0.071 0.000 1.113 543 F CA 1.720 59.668 58.000 -0.087 0.000 1.218 543 F CB -0.797 38.087 39.000 -0.193 0.000 0.984 543 F HN 0.205 nan 8.300 nan 0.000 0.472 544 H N 0.205 119.235 119.070 -0.066 0.000 2.568 544 H HA 0.022 4.578 4.556 0.001 0.000 0.281 544 H C -0.022 175.212 175.328 -0.156 0.000 1.028 544 H CA 0.884 56.808 56.048 -0.207 0.000 1.199 544 H CB -0.928 28.795 29.762 -0.064 0.000 1.352 544 H HN 0.295 nan 8.280 nan 0.000 0.605 545 D N 0.000 120.391 120.400 -0.016 0.000 6.856 545 D HA 0.000 4.640 4.640 0.001 0.000 0.175 545 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 545 D CB 0.000 40.802 40.800 0.003 0.000 0.688 545 D HN 0.000 nan 8.370 nan 0.000 0.683