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 1gwq_1_B DATA FIRST_RESID 301 DATA SEQUENCE SKKNSLALSL TADQMVSALL DAEPPILYSE XXXXXXFSEA SMMGLLTNLA DATA SEQUENCE DRELVHMINW AKRVPGFVDL TLHDQVHLLE CAWLEILMIG LVWRSMEHPG DATA SEQUENCE KLLFAPNLLL DRNQGKCVEG MVEIFDMLLA TSSRFRMMNL QGEEFVCLKS DATA SEQUENCE IILLNSGVYT FLSSTLKSLE EKDHIHRVLD KITDTLIHLM AKAGLTLQQQ DATA SEQUENCE HQRLAQLLLI LSHIRHMSNK GMEHLYSMKC KNVVPLYDLL LEMLDAHR 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 301 S HA 0.000 nan 4.470 nan 0.000 0.327 301 S C 0.000 174.579 174.600 -0.034 0.000 1.055 301 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 301 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 302 K N 1.738 122.110 120.400 -0.047 0.000 2.202 302 K HA 0.246 4.622 4.320 0.093 0.000 0.264 302 K C 0.215 176.794 176.600 -0.035 0.000 1.010 302 K CA -0.510 55.745 56.287 -0.054 0.000 0.940 302 K CB 0.514 32.960 32.500 -0.089 0.000 0.983 302 K HN 0.583 nan 8.250 nan 0.000 0.475 303 K N 2.009 122.391 120.400 -0.031 0.000 2.168 303 K HA 0.043 4.419 4.320 0.093 0.000 0.258 303 K C 0.077 176.671 176.600 -0.011 0.000 1.010 303 K CA -0.742 55.535 56.287 -0.016 0.000 0.929 303 K CB 0.220 32.711 32.500 -0.015 0.000 0.998 303 K HN 0.580 nan 8.250 nan 0.000 0.479 304 N N 1.056 119.760 118.700 0.007 0.000 2.357 304 N HA -0.126 4.670 4.740 0.093 0.000 0.257 304 N C -0.490 175.038 175.510 0.029 0.000 1.250 304 N CA 0.183 53.250 53.050 0.029 0.000 0.862 304 N CB 0.785 39.292 38.487 0.033 0.000 1.066 304 N HN 0.664 nan 8.380 nan 0.000 0.468 305 S N 2.465 118.204 115.700 0.066 0.000 2.549 305 S HA 0.063 4.589 4.470 0.093 0.000 0.283 305 S C 1.653 176.290 174.600 0.061 0.000 1.320 305 S CA -0.711 57.530 58.200 0.069 0.000 1.058 305 S CB 0.096 63.408 63.200 0.188 0.000 0.882 305 S HN 0.546 nan 8.310 nan 0.000 0.498 306 L N 4.290 125.534 121.223 0.035 0.000 2.187 306 L HA -0.111 4.285 4.340 0.093 0.000 0.213 306 L C 2.775 179.662 176.870 0.027 0.000 1.100 306 L CA 1.378 56.232 54.840 0.024 0.000 0.765 306 L CB -0.756 41.310 42.059 0.012 0.000 0.904 306 L HN 0.906 nan 8.230 nan 0.000 0.437 307 A N -0.159 122.688 122.820 0.044 0.000 2.131 307 A HA -0.123 4.253 4.320 0.093 0.000 0.220 307 A C 2.052 179.646 177.584 0.017 0.000 1.158 307 A CA 1.187 53.244 52.037 0.033 0.000 0.665 307 A CB -0.529 18.504 19.000 0.056 0.000 0.795 307 A HN 0.463 nan 8.150 nan 0.000 0.460 308 L N -0.490 120.748 121.223 0.025 0.000 2.591 308 L HA 0.047 4.443 4.340 0.093 0.000 0.228 308 L C 1.535 178.408 176.870 0.004 0.000 1.133 308 L CA 0.541 55.387 54.840 0.009 0.000 0.880 308 L CB 0.128 42.199 42.059 0.020 0.000 1.033 308 L HN 0.267 nan 8.230 nan 0.000 0.450 309 S N -0.503 115.200 115.700 0.004 0.000 2.524 309 S HA 0.258 4.784 4.470 0.093 0.000 0.215 309 S C 0.771 175.364 174.600 -0.011 0.000 0.986 309 S CA -0.338 57.860 58.200 -0.002 0.000 0.911 309 S CB 0.087 63.288 63.200 0.001 0.000 0.805 309 S HN 0.159 nan 8.310 nan 0.000 0.501 310 L N 3.017 124.233 121.223 -0.012 0.000 2.483 310 L HA 0.178 4.573 4.340 0.093 0.000 0.276 310 L C 1.208 178.057 176.870 -0.036 0.000 1.213 310 L CA -0.287 54.540 54.840 -0.020 0.000 0.843 310 L CB -0.044 42.004 42.059 -0.018 0.000 1.107 310 L HN 0.190 nan 8.230 nan 0.000 0.487 311 T N -1.049 113.476 114.554 -0.048 0.000 2.824 311 T HA 0.445 4.850 4.350 0.093 0.000 0.277 311 T C 1.143 175.779 174.700 -0.107 0.000 0.975 311 T CA -0.248 61.801 62.100 -0.085 0.000 0.966 311 T CB 1.493 70.307 68.868 -0.091 0.000 1.054 311 T HN 0.623 nan 8.240 nan 0.000 0.533 312 A N 0.907 123.608 122.820 -0.197 0.000 1.873 312 A HA -0.146 4.230 4.320 0.093 0.000 0.218 312 A C 2.070 179.593 177.584 -0.102 0.000 1.193 312 A CA 1.987 53.902 52.037 -0.204 0.000 0.629 312 A CB -1.261 17.438 19.000 -0.503 0.000 0.826 312 A HN 0.930 nan 8.150 nan 0.000 0.447 313 D N -0.583 119.745 120.400 -0.120 0.000 2.149 313 D HA -0.160 4.536 4.640 0.093 0.000 0.198 313 D C 2.182 178.480 176.300 -0.004 0.000 0.990 313 D CA 1.545 55.545 54.000 -0.000 0.000 0.839 313 D CB -0.383 40.432 40.800 0.026 0.000 0.948 313 D HN 0.667 nan 8.370 nan 0.000 0.460 314 Q N -0.369 119.416 119.800 -0.024 0.000 2.167 314 Q HA -0.099 4.297 4.340 0.093 0.000 0.202 314 Q C 2.111 178.106 176.000 -0.009 0.000 0.970 314 Q CA 0.782 56.578 55.803 -0.013 0.000 0.855 314 Q CB -0.088 28.640 28.738 -0.017 0.000 0.911 314 Q HN 0.189 nan 8.270 nan 0.000 0.438 315 M N 0.155 119.746 119.600 -0.015 0.000 2.117 315 M HA -0.135 4.401 4.480 0.093 0.000 0.262 315 M C 1.926 178.226 176.300 -0.001 0.000 1.065 315 M CA 1.366 56.660 55.300 -0.011 0.000 1.114 315 M CB -0.182 32.408 32.600 -0.015 0.000 1.361 315 M HN -0.020 nan 8.290 nan 0.000 0.408 316 V N -0.305 119.614 119.914 0.009 0.000 2.295 316 V HA -0.267 3.908 4.120 0.093 0.000 0.246 316 V C 2.330 178.434 176.094 0.016 0.000 1.049 316 V CA 2.193 64.504 62.300 0.017 0.000 1.024 316 V CB -0.913 30.931 31.823 0.036 0.000 0.648 316 V HN 0.581 nan 8.190 nan 0.000 0.447 317 S N 0.218 115.928 115.700 0.017 0.000 2.370 317 S HA -0.207 4.319 4.470 0.093 0.000 0.226 317 S C 2.139 176.750 174.600 0.017 0.000 1.033 317 S CA 1.485 59.696 58.200 0.018 0.000 1.011 317 S CB -0.490 62.719 63.200 0.015 0.000 0.852 317 S HN 0.673 nan 8.310 nan 0.000 0.457 318 A N 1.101 123.927 122.820 0.010 0.000 1.968 318 A HA 0.101 4.477 4.320 0.093 0.000 0.217 318 A C 2.063 179.656 177.584 0.014 0.000 1.169 318 A CA 0.914 52.955 52.037 0.007 0.000 0.638 318 A CB -0.533 18.463 19.000 -0.005 0.000 0.812 318 A HN 0.460 nan 8.150 nan 0.000 0.446 319 L N -0.761 120.474 121.223 0.018 0.000 2.131 319 L HA -0.051 4.345 4.340 0.093 0.000 0.206 319 L C 2.363 179.276 176.870 0.072 0.000 1.087 319 L CA 0.558 55.427 54.840 0.049 0.000 0.767 319 L CB -0.517 41.562 42.059 0.034 0.000 0.917 319 L HN 0.305 nan 8.230 nan 0.000 0.441 320 L N -0.230 121.019 121.223 0.042 0.000 2.083 320 L HA -0.225 4.171 4.340 0.093 0.000 0.209 320 L C 2.445 179.349 176.870 0.057 0.000 1.083 320 L CA 1.236 56.102 54.840 0.043 0.000 0.752 320 L CB -0.636 41.441 42.059 0.031 0.000 0.899 320 L HN 0.378 nan 8.230 nan 0.000 0.433 321 D N 0.629 121.060 120.400 0.051 0.000 2.144 321 D HA -0.180 4.516 4.640 0.093 0.000 0.199 321 D C 2.007 178.351 176.300 0.073 0.000 0.984 321 D CA 1.403 55.433 54.000 0.051 0.000 0.834 321 D CB 0.345 41.166 40.800 0.036 0.000 0.955 321 D HN 0.297 nan 8.370 nan 0.000 0.465 322 A N 0.639 123.519 122.820 0.099 0.000 2.168 322 A HA -0.048 4.327 4.320 0.093 0.000 0.215 322 A C 0.924 178.681 177.584 0.288 0.000 1.152 322 A CA 0.167 52.300 52.037 0.160 0.000 0.716 322 A CB -0.155 18.912 19.000 0.112 0.000 0.794 322 A HN 0.100 nan 8.150 nan 0.000 0.465 323 E N 1.501 121.819 120.200 0.196 0.000 2.608 323 E HA 0.028 4.434 4.350 0.093 0.000 0.259 323 E C -2.038 174.617 176.600 0.092 0.000 0.951 323 E CA -0.933 55.536 56.400 0.115 0.000 0.945 323 E CB 0.230 29.959 29.700 0.048 0.000 0.916 323 E HN 0.378 nan 8.360 nan 0.000 0.477 324 P HA 0.175 nan 4.420 nan 0.000 0.273 324 P C -2.443 174.815 177.300 -0.069 0.000 1.250 324 P CA -1.082 62.027 63.100 0.016 0.000 0.793 324 P CB -0.489 31.195 31.700 -0.026 0.000 1.011 325 P HA 0.305 nan 4.420 nan 0.000 0.274 325 P C -0.074 177.136 177.300 -0.150 0.000 1.231 325 P CA -0.145 62.838 63.100 -0.195 0.000 0.790 325 P CB 0.342 31.847 31.700 -0.326 0.000 0.951 326 I N 1.743 122.284 120.570 -0.049 0.000 2.496 326 I HA 0.119 4.345 4.170 0.093 0.000 0.285 326 I C 0.544 176.698 176.117 0.063 0.000 1.080 326 I CA 0.082 61.397 61.300 0.026 0.000 1.404 326 I CB 0.045 38.095 38.000 0.083 0.000 1.403 326 I HN 0.069 nan 8.210 nan 0.000 0.539 327 L N 6.173 127.455 121.223 0.098 0.000 2.319 327 L HA 0.515 4.911 4.340 0.093 0.000 0.267 327 L C -1.068 175.979 176.870 0.295 0.000 1.011 327 L CA -0.945 53.992 54.840 0.161 0.000 0.818 327 L CB 1.537 43.662 42.059 0.111 0.000 1.316 327 L HN 0.344 nan 8.230 nan 0.000 0.432 328 Y N -0.135 120.179 120.300 0.023 0.000 2.468 328 Y HA 0.343 4.949 4.550 0.094 0.000 0.342 328 Y C 0.588 176.512 175.900 0.039 0.000 1.021 328 Y CA -0.784 57.334 58.100 0.030 0.000 1.079 328 Y CB 2.193 40.667 38.460 0.024 0.000 1.226 328 Y HN 0.531 nan 8.280 nan 0.000 0.460 329 S N 1.507 117.293 115.700 0.143 0.000 2.608 329 S HA 0.194 4.720 4.470 0.093 0.000 0.261 329 S C 0.013 174.687 174.600 0.124 0.000 1.314 329 S CA -0.657 57.609 58.200 0.109 0.000 0.992 329 S CB 0.211 63.459 63.200 0.078 0.000 0.935 329 S HN 0.708 nan 8.310 nan 0.000 0.564 338 S N 0.754 116.562 115.700 0.181 0.000 2.664 338 S HA 0.480 5.006 4.470 0.093 0.000 0.304 338 S C 0.849 175.494 174.600 0.075 0.000 1.099 338 S CA -0.309 57.947 58.200 0.093 0.000 1.003 338 S CB 2.110 65.341 63.200 0.051 0.000 1.092 338 S HN 0.853 nan 8.310 nan 0.000 0.525 339 E N 1.028 121.250 120.200 0.037 0.000 2.065 339 E HA -0.258 4.148 4.350 0.093 0.000 0.201 339 E C 2.076 178.688 176.600 0.020 0.000 1.016 339 E CA 1.813 58.223 56.400 0.017 0.000 0.818 339 E CB -0.631 29.073 29.700 0.006 0.000 0.749 339 E HN 0.815 nan 8.360 nan 0.000 0.453 340 A N 0.282 123.114 122.820 0.019 0.000 1.902 340 A HA -0.183 4.193 4.320 0.093 0.000 0.217 340 A C 2.328 179.934 177.584 0.037 0.000 1.181 340 A CA 1.928 53.974 52.037 0.015 0.000 0.623 340 A CB -0.835 18.168 19.000 0.004 0.000 0.818 340 A HN 0.369 nan 8.150 nan 0.000 0.443 341 S N -1.083 114.658 115.700 0.069 0.000 2.356 341 S HA -0.191 4.335 4.470 0.093 0.000 0.223 341 S C 2.126 176.824 174.600 0.162 0.000 1.032 341 S CA 1.788 60.057 58.200 0.115 0.000 1.005 341 S CB -0.397 62.884 63.200 0.135 0.000 0.867 341 S HN 0.572 nan 8.310 nan 0.000 0.449 342 M N 0.376 120.063 119.600 0.145 0.000 2.077 342 M HA -0.047 4.489 4.480 0.093 0.000 0.261 342 M C 2.102 178.380 176.300 -0.037 0.000 1.070 342 M CA 1.613 56.914 55.300 0.002 0.000 1.125 342 M CB -0.226 32.257 32.600 -0.195 0.000 1.339 342 M HN 0.297 nan 8.290 nan 0.000 0.409 343 M N 0.223 119.816 119.600 -0.012 0.000 2.144 343 M HA -0.150 4.386 4.480 0.093 0.000 0.260 343 M C 2.234 178.548 176.300 0.023 0.000 1.067 343 M CA 1.842 57.144 55.300 0.003 0.000 1.095 343 M CB -2.087 30.523 32.600 0.017 0.000 1.365 343 M HN 0.535 nan 8.290 nan 0.000 0.406 344 G N 0.335 109.160 108.800 0.042 0.000 2.491 344 G HA2 -0.207 3.809 3.960 0.093 0.000 0.218 344 G HA3 -0.207 3.809 3.960 0.093 0.000 0.218 344 G C 1.650 176.610 174.900 0.099 0.000 1.180 344 G CA 0.756 45.901 45.100 0.075 0.000 0.774 344 G HN 0.440 nan 8.290 nan 0.000 0.562 345 L N 0.024 121.289 121.223 0.070 0.000 2.046 345 L HA -0.013 4.383 4.340 0.093 0.000 0.208 345 L C 2.949 179.814 176.870 -0.009 0.000 1.077 345 L CA 0.582 55.452 54.840 0.050 0.000 0.747 345 L CB -0.450 41.644 42.059 0.059 0.000 0.896 345 L HN 0.194 nan 8.230 nan 0.000 0.432 346 L N -1.113 120.054 121.223 -0.093 0.000 2.072 346 L HA -0.150 4.246 4.340 0.093 0.000 0.205 346 L C 2.601 179.493 176.870 0.037 0.000 1.079 346 L CA 1.375 56.130 54.840 -0.142 0.000 0.752 346 L CB -0.995 40.883 42.059 -0.302 0.000 0.906 346 L HN 0.223 nan 8.230 nan 0.000 0.436 347 T N -0.352 114.255 114.554 0.088 0.000 2.821 347 T HA -0.174 4.232 4.350 0.093 0.000 0.267 347 T C 1.679 176.520 174.700 0.235 0.000 1.046 347 T CA 1.812 64.017 62.100 0.176 0.000 1.139 347 T CB -0.236 68.725 68.868 0.156 0.000 0.871 347 T HN 0.353 nan 8.240 nan 0.000 0.454 348 N N 0.379 119.211 118.700 0.220 0.000 2.216 348 N HA -0.037 4.759 4.740 0.093 0.000 0.183 348 N C 1.738 177.244 175.510 -0.006 0.000 1.017 348 N CA 0.650 53.751 53.050 0.086 0.000 0.861 348 N CB -0.285 38.266 38.487 0.105 0.000 0.986 348 N HN 0.164 nan 8.380 nan 0.000 0.428 349 L N 0.484 121.740 121.223 0.055 0.000 2.056 349 L HA 0.169 4.565 4.340 0.093 0.000 0.207 349 L C 2.165 179.088 176.870 0.088 0.000 1.078 349 L CA 1.744 56.626 54.840 0.070 0.000 0.749 349 L CB -1.116 41.000 42.059 0.095 0.000 0.901 349 L HN 0.248 nan 8.230 nan 0.000 0.433 350 A N -0.620 122.272 122.820 0.120 0.000 1.883 350 A HA -0.320 4.056 4.320 0.093 0.000 0.217 350 A C 2.113 179.741 177.584 0.073 0.000 1.186 350 A CA 2.049 54.178 52.037 0.152 0.000 0.624 350 A CB -1.180 17.959 19.000 0.232 0.000 0.822 350 A HN 0.596 nan 8.150 nan 0.000 0.444 351 D N -1.072 119.337 120.400 0.016 0.000 2.123 351 D HA -0.183 4.513 4.640 0.093 0.000 0.196 351 D C 2.171 178.418 176.300 -0.089 0.000 0.992 351 D CA 1.625 55.582 54.000 -0.072 0.000 0.833 351 D CB -0.034 40.687 40.800 -0.133 0.000 0.954 351 D HN 0.467 nan 8.370 nan 0.000 0.455 352 R N 0.137 120.591 120.500 -0.076 0.000 2.075 352 R HA -0.065 4.331 4.340 0.093 0.000 0.232 352 R C 2.423 178.759 176.300 0.060 0.000 1.126 352 R CA 1.373 57.453 56.100 -0.033 0.000 0.963 352 R CB -0.237 30.068 30.300 0.008 0.000 0.858 352 R HN 0.359 nan 8.270 nan 0.000 0.435 353 E N 0.812 121.077 120.200 0.107 0.000 2.118 353 E HA -0.195 4.210 4.350 0.093 0.000 0.195 353 E C 2.053 178.724 176.600 0.118 0.000 0.992 353 E CA 0.992 57.486 56.400 0.156 0.000 0.804 353 E CB -0.161 29.618 29.700 0.131 0.000 0.741 353 E HN 0.290 nan 8.360 nan 0.000 0.458 354 L N 0.539 121.796 121.223 0.057 0.000 2.042 354 L HA -0.224 4.172 4.340 0.093 0.000 0.210 354 L C 2.489 179.361 176.870 0.002 0.000 1.076 354 L CA 0.872 55.724 54.840 0.020 0.000 0.749 354 L CB -0.445 41.557 42.059 -0.094 0.000 0.893 354 L HN 0.054 nan 8.230 nan 0.000 0.432 355 V N -0.916 118.961 119.914 -0.063 0.000 2.343 355 V HA -0.312 3.864 4.120 0.093 0.000 0.247 355 V C 2.427 178.454 176.094 -0.112 0.000 1.051 355 V CA 1.706 63.929 62.300 -0.129 0.000 1.036 355 V CB -0.771 30.906 31.823 -0.243 0.000 0.654 355 V HN 0.484 nan 8.190 nan 0.000 0.451 356 H N -1.347 117.749 119.070 0.043 0.000 2.495 356 H HA 0.014 4.625 4.556 0.092 0.000 0.287 356 H C 2.147 177.545 175.328 0.117 0.000 1.033 356 H CA 1.391 57.480 56.048 0.068 0.000 1.307 356 H CB -0.032 29.763 29.762 0.055 0.000 1.401 356 H HN 0.379 nan 8.280 nan 0.000 0.555 357 M N 0.569 120.299 119.600 0.217 0.000 2.229 357 M HA -0.101 4.435 4.480 0.093 0.000 0.264 357 M C 1.839 178.291 176.300 0.253 0.000 1.063 357 M CA 1.143 56.605 55.300 0.270 0.000 1.114 357 M CB -0.024 32.700 32.600 0.207 0.000 1.387 357 M HN 0.116 nan 8.290 nan 0.000 0.420 358 I N 0.805 121.455 120.570 0.132 0.000 2.226 358 I HA -0.335 3.890 4.170 0.093 0.000 0.245 358 I C 1.723 177.876 176.117 0.059 0.000 1.100 358 I CA 1.092 62.436 61.300 0.074 0.000 1.374 358 I CB -0.716 37.313 38.000 0.047 0.000 1.057 358 I HN 0.372 nan 8.210 nan 0.000 0.413 359 N N -0.068 118.691 118.700 0.099 0.000 2.354 359 N HA -0.184 4.612 4.740 0.093 0.000 0.179 359 N C 1.507 177.077 175.510 0.101 0.000 1.021 359 N CA 0.955 54.057 53.050 0.088 0.000 0.887 359 N CB -0.378 38.174 38.487 0.109 0.000 0.974 359 N HN 0.554 nan 8.380 nan 0.000 0.437 360 W N 2.514 123.800 121.300 -0.024 0.000 2.381 360 W HA 0.019 4.736 4.660 0.095 0.000 0.301 360 W C 2.249 178.685 176.519 -0.140 0.000 1.205 360 W CA 1.819 59.130 57.345 -0.057 0.000 1.285 360 W CB -0.360 29.072 29.460 -0.045 0.000 1.133 360 W HN 0.039 nan 8.180 nan 0.000 0.521 361 A N 1.357 123.857 122.820 -0.533 0.000 1.892 361 A HA -0.281 4.095 4.320 0.093 0.000 0.218 361 A C 1.961 179.032 177.584 -0.854 0.000 1.188 361 A CA 2.277 53.633 52.037 -1.135 0.000 0.631 361 A CB -0.890 17.449 19.000 -1.102 0.000 0.822 361 A HN 0.445 nan 8.150 nan 0.000 0.447 362 K N -0.703 119.492 120.400 -0.342 0.000 2.442 362 K HA -0.086 4.290 4.320 0.093 0.000 0.198 362 K C 1.358 177.901 176.600 -0.095 0.000 1.042 362 K CA 1.116 57.370 56.287 -0.054 0.000 0.958 362 K CB -0.088 32.433 32.500 0.036 0.000 0.766 362 K HN 0.516 nan 8.250 nan 0.000 0.474 363 R N 0.461 120.824 120.500 -0.229 0.000 2.432 363 R HA 0.140 4.535 4.340 0.093 0.000 0.260 363 R C -0.111 176.058 176.300 -0.218 0.000 0.935 363 R CA -0.173 55.832 56.100 -0.158 0.000 1.080 363 R CB 0.558 30.807 30.300 -0.085 0.000 1.155 363 R HN -0.132 nan 8.270 nan 0.000 0.531 364 V N 3.933 123.622 119.914 -0.376 0.000 2.455 364 V HA 0.144 4.319 4.120 0.093 0.000 0.273 364 V C -2.056 173.970 176.094 -0.113 0.000 1.045 364 V CA -1.998 60.106 62.300 -0.327 0.000 0.976 364 V CB 0.877 32.363 31.823 -0.561 0.000 0.993 364 V HN -0.023 nan 8.190 nan 0.000 0.475 365 P HA 0.139 nan 4.420 nan 0.000 0.260 365 P C 1.018 178.342 177.300 0.039 0.000 1.172 365 P CA 1.574 64.671 63.100 -0.005 0.000 0.760 365 P CB 0.366 32.059 31.700 -0.011 0.000 0.773 366 G N 2.664 111.526 108.800 0.102 0.000 2.258 366 G HA2 -0.373 3.643 3.960 0.093 0.000 0.233 366 G HA3 -0.373 3.643 3.960 0.093 0.000 0.233 366 G C 0.833 175.887 174.900 0.256 0.000 1.006 366 G CA 0.162 45.396 45.100 0.223 0.000 0.620 366 G HN 0.494 nan 8.290 nan 0.000 0.511 367 F N 1.392 121.348 119.950 0.011 0.000 2.186 367 F HA 0.210 4.793 4.527 0.093 0.000 0.299 367 F C 2.474 178.264 175.800 -0.017 0.000 1.090 367 F CA 2.216 60.204 58.000 -0.019 0.000 1.307 367 F CB -0.068 38.860 39.000 -0.121 0.000 1.019 367 F HN 0.092 nan 8.300 nan 0.000 0.489 368 V N 0.217 120.171 119.914 0.067 0.000 2.970 368 V HA -0.196 3.980 4.120 0.093 0.000 0.260 368 V C 1.619 177.645 176.094 -0.113 0.000 1.100 368 V CA 1.738 64.021 62.300 -0.027 0.000 1.122 368 V CB -0.593 31.259 31.823 0.048 0.000 0.721 368 V HN 0.302 nan 8.190 nan 0.000 0.483 369 D N -0.133 120.188 120.400 -0.132 0.000 2.183 369 D HA -0.007 4.689 4.640 0.093 0.000 0.203 369 D C 1.105 177.235 176.300 -0.284 0.000 0.969 369 D CA 0.468 54.331 54.000 -0.229 0.000 0.842 369 D CB 0.068 40.634 40.800 -0.390 0.000 0.957 369 D HN 0.337 nan 8.370 nan 0.000 0.484 370 L N 1.163 122.215 121.223 -0.285 0.000 2.473 370 L HA 0.029 4.425 4.340 0.093 0.000 0.265 370 L C 1.282 178.006 176.870 -0.243 0.000 1.243 370 L CA -0.105 54.569 54.840 -0.277 0.000 0.822 370 L CB 0.069 41.925 42.059 -0.339 0.000 1.101 370 L HN 0.031 nan 8.230 nan 0.000 0.507 371 T N -1.303 113.123 114.554 -0.212 0.000 2.899 371 T HA 0.133 4.539 4.350 0.093 0.000 0.295 371 T C 0.913 175.538 174.700 -0.126 0.000 1.033 371 T CA -0.731 61.280 62.100 -0.148 0.000 1.084 371 T CB 1.127 69.921 68.868 -0.123 0.000 0.979 371 T HN 0.492 nan 8.240 nan 0.000 0.532 372 L N 1.247 122.428 121.223 -0.069 0.000 2.013 372 L HA -0.182 4.213 4.340 0.093 0.000 0.212 372 L C 2.552 179.425 176.870 0.005 0.000 1.073 372 L CA 2.184 57.004 54.840 -0.033 0.000 0.753 372 L CB -1.211 40.851 42.059 0.004 0.000 0.890 372 L HN 0.992 nan 8.230 nan 0.000 0.432 373 H N -0.811 118.226 119.070 -0.056 0.000 2.352 373 H HA -0.181 4.431 4.556 0.094 0.000 0.299 373 H C 1.593 176.932 175.328 0.017 0.000 1.097 373 H CA 2.116 58.152 56.048 -0.021 0.000 1.311 373 H CB 0.096 29.825 29.762 -0.054 0.000 1.377 373 H HN 0.455 nan 8.280 nan 0.000 0.504 374 D N 0.364 120.714 120.400 -0.083 0.000 2.149 374 D HA -0.104 4.592 4.640 0.093 0.000 0.201 374 D C 2.421 178.774 176.300 0.088 0.000 0.972 374 D CA 0.671 54.644 54.000 -0.045 0.000 0.835 374 D CB -0.221 40.365 40.800 -0.356 0.000 0.966 374 D HN 0.540 nan 8.370 nan 0.000 0.476 375 Q N 0.221 119.951 119.800 -0.116 0.000 2.084 375 Q HA -0.099 4.297 4.340 0.093 0.000 0.202 375 Q C 2.345 178.430 176.000 0.142 0.000 0.978 375 Q CA 0.850 56.538 55.803 -0.192 0.000 0.844 375 Q CB 0.044 28.563 28.738 -0.366 0.000 0.898 375 Q HN 0.134 nan 8.270 nan 0.000 0.426 376 V N 0.130 120.090 119.914 0.077 0.000 2.295 376 V HA -0.288 3.888 4.120 0.093 0.000 0.246 376 V C 2.122 178.286 176.094 0.118 0.000 1.049 376 V CA 2.280 64.637 62.300 0.095 0.000 1.024 376 V CB -0.626 31.214 31.823 0.029 0.000 0.648 376 V HN 0.443 nan 8.190 nan 0.000 0.447 377 H N 0.021 119.093 119.070 0.003 0.000 2.319 377 H HA -0.138 4.474 4.556 0.094 0.000 0.299 377 H C 2.046 177.429 175.328 0.091 0.000 1.092 377 H CA 2.020 58.093 56.048 0.041 0.000 1.302 377 H CB -0.230 29.594 29.762 0.103 0.000 1.373 377 H HN 0.314 nan 8.280 nan 0.000 0.497 378 L N -0.371 120.896 121.223 0.074 0.000 2.017 378 L HA -0.183 4.212 4.340 0.093 0.000 0.208 378 L C 2.598 179.534 176.870 0.111 0.000 1.073 378 L CA 1.274 56.151 54.840 0.062 0.000 0.745 378 L CB -0.549 41.664 42.059 0.256 0.000 0.894 378 L HN 0.315 nan 8.230 nan 0.000 0.432 379 L N -0.410 120.942 121.223 0.215 0.000 2.046 379 L HA -0.212 4.184 4.340 0.093 0.000 0.208 379 L C 2.557 179.581 176.870 0.256 0.000 1.077 379 L CA 1.283 56.257 54.840 0.223 0.000 0.747 379 L CB -0.418 41.772 42.059 0.217 0.000 0.896 379 L HN 0.264 nan 8.230 nan 0.000 0.432 380 E N -0.803 119.507 120.200 0.183 0.000 2.077 380 E HA -0.232 4.174 4.350 0.093 0.000 0.193 380 E C 2.276 179.060 176.600 0.307 0.000 0.989 380 E CA 1.679 58.241 56.400 0.269 0.000 0.800 380 E CB -0.156 29.624 29.700 0.133 0.000 0.746 380 E HN 0.554 nan 8.360 nan 0.000 0.452 381 C N 0.061 119.352 119.300 -0.015 0.000 2.450 381 C HA 0.062 4.578 4.460 0.093 0.000 0.279 381 C C 2.536 177.569 174.990 0.072 0.000 1.335 381 C CA 0.722 59.726 59.018 -0.024 0.000 1.749 381 C CB -0.527 27.063 27.740 -0.250 0.000 1.963 381 C HN 0.454 nan 8.230 nan 0.000 0.501 382 A N 0.482 123.348 122.820 0.077 0.000 2.252 382 A HA 0.095 4.470 4.320 0.093 0.000 0.213 382 A C 1.867 179.476 177.584 0.042 0.000 1.188 382 A CA 0.142 52.202 52.037 0.039 0.000 0.863 382 A CB -0.647 18.396 19.000 0.073 0.000 0.893 382 A HN 0.816 nan 8.150 nan 0.000 0.495 383 W N -0.061 121.280 121.300 0.069 0.000 2.304 383 W HA -0.288 4.422 4.660 0.084 0.000 0.315 383 W C 1.189 177.723 176.519 0.025 0.000 1.233 383 W CA 1.521 58.899 57.345 0.055 0.000 1.261 383 W CB -1.225 28.272 29.460 0.062 0.000 1.150 383 W HN 0.291 nan 8.180 nan 0.000 0.494 384 L N 2.022 122.676 121.223 -0.949 0.000 2.056 384 L HA -0.154 4.242 4.340 0.093 0.000 0.207 384 L C 2.673 179.339 176.870 -0.340 0.000 1.078 384 L CA 2.368 56.697 54.840 -0.851 0.000 0.749 384 L CB -1.062 40.236 42.059 -1.268 0.000 0.901 384 L HN 0.039 nan 8.230 nan 0.000 0.433 385 E N -0.617 119.426 120.200 -0.262 0.000 2.153 385 E HA -0.219 4.187 4.350 0.093 0.000 0.194 385 E C 2.156 178.718 176.600 -0.063 0.000 0.988 385 E CA 1.139 57.462 56.400 -0.128 0.000 0.811 385 E CB -0.108 29.544 29.700 -0.081 0.000 0.746 385 E HN 0.443 nan 8.360 nan 0.000 0.466 386 I N 1.020 121.565 120.570 -0.041 0.000 2.202 386 I HA -0.231 3.995 4.170 0.093 0.000 0.242 386 I C 2.447 178.539 176.117 -0.041 0.000 1.091 386 I CA 1.231 62.503 61.300 -0.047 0.000 1.368 386 I CB -0.975 37.009 38.000 -0.027 0.000 1.058 386 I HN 0.175 nan 8.210 nan 0.000 0.410 387 L N -0.263 120.969 121.223 0.015 0.000 2.046 387 L HA -0.210 4.186 4.340 0.093 0.000 0.208 387 L C 2.746 179.624 176.870 0.013 0.000 1.077 387 L CA 1.341 56.208 54.840 0.045 0.000 0.747 387 L CB -0.421 41.713 42.059 0.126 0.000 0.896 387 L HN 0.208 nan 8.230 nan 0.000 0.432 388 M N -0.708 118.879 119.600 -0.022 0.000 2.117 388 M HA -0.242 4.294 4.480 0.093 0.000 0.262 388 M C 2.364 178.678 176.300 0.023 0.000 1.065 388 M CA 1.796 57.073 55.300 -0.038 0.000 1.114 388 M CB -0.255 32.297 32.600 -0.079 0.000 1.361 388 M HN 0.236 nan 8.290 nan 0.000 0.408 389 I N -0.057 120.560 120.570 0.077 0.000 2.493 389 I HA -0.140 4.086 4.170 0.093 0.000 0.254 389 I C 2.122 178.461 176.117 0.370 0.000 1.160 389 I CA 1.233 62.675 61.300 0.236 0.000 1.445 389 I CB -0.227 37.907 38.000 0.224 0.000 1.086 389 I HN 0.255 nan 8.210 nan 0.000 0.433 390 G N 0.763 109.714 108.800 0.251 0.000 2.421 390 G HA2 -0.232 3.783 3.960 0.093 0.000 0.217 390 G HA3 -0.232 3.783 3.960 0.093 0.000 0.217 390 G C 1.508 176.482 174.900 0.123 0.000 1.143 390 G CA 0.656 45.922 45.100 0.277 0.000 0.784 390 G HN 0.385 nan 8.290 nan 0.000 0.541 391 L N 0.977 122.213 121.223 0.021 0.000 1.994 391 L HA 0.026 4.422 4.340 0.093 0.000 0.208 391 L C 2.807 179.608 176.870 -0.114 0.000 1.071 391 L CA 1.549 56.306 54.840 -0.138 0.000 0.745 391 L CB -0.785 41.103 42.059 -0.285 0.000 0.892 391 L HN 0.049 nan 8.230 nan 0.000 0.431 392 V N -0.245 119.665 119.914 -0.007 0.000 2.392 392 V HA -0.314 3.862 4.120 0.093 0.000 0.249 392 V C 2.219 178.391 176.094 0.130 0.000 1.059 392 V CA 2.133 64.465 62.300 0.054 0.000 1.051 392 V CB -0.933 30.977 31.823 0.144 0.000 0.658 392 V HN 0.775 nan 8.190 nan 0.000 0.455 393 W N 1.211 122.480 121.300 -0.052 0.000 2.353 393 W HA -0.181 4.533 4.660 0.091 0.000 0.319 393 W C 2.568 178.938 176.519 -0.249 0.000 1.207 393 W CA 1.664 58.840 57.345 -0.282 0.000 1.291 393 W CB -0.395 28.521 29.460 -0.906 0.000 1.159 393 W HN 0.138 nan 8.180 nan 0.000 0.478 394 R N 0.245 120.608 120.500 -0.229 0.000 2.127 394 R HA -0.117 4.279 4.340 0.093 0.000 0.238 394 R C 2.236 178.412 176.300 -0.207 0.000 1.134 394 R CA 1.830 57.781 56.100 -0.248 0.000 0.975 394 R CB -0.557 29.674 30.300 -0.115 0.000 0.865 394 R HN 0.080 nan 8.270 nan 0.000 0.447 395 S N 0.509 116.102 115.700 -0.178 0.000 2.558 395 S HA 0.069 4.595 4.470 0.093 0.000 0.217 395 S C 1.735 176.280 174.600 -0.092 0.000 0.975 395 S CA 0.237 58.373 58.200 -0.107 0.000 0.912 395 S CB 0.118 63.213 63.200 -0.175 0.000 0.776 395 S HN 0.237 nan 8.310 nan 0.000 0.526 396 M N 1.667 121.150 119.600 -0.194 0.000 2.108 396 M HA -0.226 4.310 4.480 0.093 0.000 0.257 396 M C 1.876 178.060 176.300 -0.194 0.000 1.071 396 M CA 1.715 56.901 55.300 -0.191 0.000 1.093 396 M CB -0.774 31.645 32.600 -0.302 0.000 1.345 396 M HN 0.435 nan 8.290 nan 0.000 0.403 397 E N -0.312 119.726 120.200 -0.271 0.000 2.368 397 E HA -0.008 4.398 4.350 0.093 0.000 0.188 397 E C -0.200 176.107 176.600 -0.488 0.000 1.061 397 E CA 0.113 56.301 56.400 -0.354 0.000 0.933 397 E CB -0.160 29.285 29.700 -0.425 0.000 1.091 397 E HN 0.553 nan 8.360 nan 0.000 0.458 398 H N 1.027 120.017 119.070 -0.133 0.000 2.439 398 H HA 0.251 4.864 4.556 0.095 0.000 0.228 398 H C -2.572 172.705 175.328 -0.086 0.000 1.423 398 H CA -2.152 53.835 56.048 -0.102 0.000 1.386 398 H CB 0.745 30.443 29.762 -0.107 0.000 1.641 398 H HN 0.146 nan 8.280 nan 0.000 0.508 399 P HA -0.065 nan 4.420 nan 0.000 0.260 399 P C 1.264 178.569 177.300 0.010 0.000 1.172 399 P CA 1.639 64.733 63.100 -0.011 0.000 0.760 399 P CB 0.499 32.184 31.700 -0.025 0.000 0.773 400 G N 2.361 111.164 108.800 0.006 0.000 2.225 400 G HA2 -0.254 3.762 3.960 0.093 0.000 0.254 400 G HA3 -0.254 3.762 3.960 0.093 0.000 0.254 400 G C 0.027 174.943 174.900 0.027 0.000 0.988 400 G CA 0.108 45.220 45.100 0.021 0.000 0.625 400 G HN 0.557 nan 8.290 nan 0.000 0.527 401 K N -0.524 119.882 120.400 0.010 0.000 2.295 401 K HA 0.815 5.191 4.320 0.093 0.000 0.239 401 K C -0.593 175.937 176.600 -0.116 0.000 0.991 401 K CA -0.944 55.331 56.287 -0.019 0.000 0.845 401 K CB 2.036 34.531 32.500 -0.009 0.000 1.197 401 K HN 0.082 nan 8.250 nan 0.000 0.441 402 L N 2.497 123.602 121.223 -0.197 0.000 2.316 402 L HA 0.305 4.700 4.340 0.093 0.000 0.280 402 L C -0.948 175.709 176.870 -0.356 0.000 1.006 402 L CA -0.933 53.667 54.840 -0.400 0.000 0.836 402 L CB 1.252 42.878 42.059 -0.722 0.000 1.221 402 L HN 0.336 nan 8.230 nan 0.000 0.418 403 L N 3.638 124.629 121.223 -0.387 0.000 2.404 403 L HA 0.221 4.617 4.340 0.093 0.000 0.277 403 L C 0.563 177.260 176.870 -0.287 0.000 1.184 403 L CA 0.554 55.194 54.840 -0.335 0.000 1.013 403 L CB -0.225 41.604 42.059 -0.383 0.000 1.318 403 L HN 0.405 nan 8.230 nan 0.000 0.435 404 F N 2.633 122.476 119.950 -0.179 0.000 2.171 404 F HA 0.074 4.662 4.527 0.103 0.000 0.300 404 F C 1.427 177.160 175.800 -0.111 0.000 1.090 404 F CA 1.116 59.041 58.000 -0.125 0.000 1.293 404 F CB -0.116 38.824 39.000 -0.100 0.000 1.013 404 F HN 0.576 nan 8.300 nan 0.000 0.486 405 A N -1.949 120.870 122.820 -0.003 0.000 2.608 405 A HA 0.480 4.856 4.320 0.093 0.000 0.292 405 A C -2.096 175.327 177.584 -0.267 0.000 1.066 405 A CA -1.114 50.847 52.037 -0.126 0.000 0.676 405 A CB 0.315 19.258 19.000 -0.096 0.000 1.277 405 A HN -0.168 nan 8.150 nan 0.000 0.413 406 P HA -0.183 nan 4.420 nan 0.000 0.216 406 P C 0.675 177.731 177.300 -0.407 0.000 1.154 406 P CA 2.073 64.887 63.100 -0.476 0.000 0.865 406 P CB 0.008 31.344 31.700 -0.608 0.000 0.789 407 N N -0.861 117.546 118.700 -0.488 0.000 2.320 407 N HA 0.117 4.913 4.740 0.093 0.000 0.237 407 N C -0.250 175.213 175.510 -0.079 0.000 1.129 407 N CA -0.086 52.847 53.050 -0.194 0.000 0.854 407 N CB -0.299 38.140 38.487 -0.081 0.000 1.083 407 N HN 0.072 nan 8.380 nan 0.000 0.504 408 L N 0.269 121.443 121.223 -0.082 0.000 2.392 408 L HA 0.421 4.817 4.340 0.093 0.000 0.262 408 L C -1.842 175.038 176.870 0.017 0.000 1.498 408 L CA -0.570 54.278 54.840 0.014 0.000 0.820 408 L CB 0.858 42.945 42.059 0.046 0.000 0.990 408 L HN 0.075 nan 8.230 nan 0.000 0.520 409 L N 3.152 124.365 121.223 -0.016 0.000 2.264 409 L HA 0.574 4.970 4.340 0.093 0.000 0.287 409 L C -1.008 175.880 176.870 0.030 0.000 1.039 409 L CA 0.046 54.851 54.840 -0.058 0.000 0.829 409 L CB 0.772 42.742 42.059 -0.147 0.000 1.211 409 L HN 0.394 nan 8.230 nan 0.000 0.427 410 L N 3.852 125.122 121.223 0.078 0.000 2.343 410 L HA 0.434 4.830 4.340 0.093 0.000 0.275 410 L C 0.067 177.020 176.870 0.138 0.000 1.056 410 L CA -0.678 54.237 54.840 0.125 0.000 0.804 410 L CB 1.259 43.460 42.059 0.238 0.000 1.203 410 L HN 0.523 nan 8.230 nan 0.000 0.440 411 D N 1.389 121.876 120.400 0.146 0.000 2.283 411 D HA 0.079 4.775 4.640 0.093 0.000 0.248 411 D C 0.840 177.264 176.300 0.207 0.000 1.072 411 D CA -0.338 53.741 54.000 0.132 0.000 0.929 411 D CB 1.732 42.587 40.800 0.093 0.000 1.182 411 D HN 0.421 nan 8.370 nan 0.000 0.433 412 R N 2.726 123.334 120.500 0.180 0.000 2.094 412 R HA -0.181 4.215 4.340 0.093 0.000 0.239 412 R C 1.131 177.481 176.300 0.084 0.000 1.137 412 R CA 1.478 57.707 56.100 0.216 0.000 0.943 412 R CB -0.422 29.958 30.300 0.133 0.000 0.850 412 R HN 0.526 nan 8.270 nan 0.000 0.433 413 N N 1.307 120.030 118.700 0.039 0.000 2.137 413 N HA -0.204 4.592 4.740 0.093 0.000 0.190 413 N C 1.805 177.283 175.510 -0.053 0.000 1.017 413 N CA 1.541 54.584 53.050 -0.012 0.000 0.859 413 N CB -0.395 38.096 38.487 0.007 0.000 1.002 413 N HN 0.502 nan 8.380 nan 0.000 0.428 414 Q N 0.105 119.892 119.800 -0.023 0.000 2.297 414 Q HA -0.066 4.330 4.340 0.093 0.000 0.208 414 Q C 2.097 177.942 176.000 -0.258 0.000 0.981 414 Q CA 1.164 56.921 55.803 -0.076 0.000 0.876 414 Q CB -0.347 28.373 28.738 -0.031 0.000 0.921 414 Q HN 0.442 nan 8.270 nan 0.000 0.446 415 G N 1.712 110.216 108.800 -0.493 0.000 2.443 415 G HA2 -0.207 3.809 3.960 0.093 0.000 0.219 415 G HA3 -0.207 3.809 3.960 0.093 0.000 0.219 415 G C 1.268 175.855 174.900 -0.522 0.000 1.131 415 G CA 0.208 44.689 45.100 -1.032 0.000 0.775 415 G HN 0.213 nan 8.290 nan 0.000 0.547 416 K N -0.022 120.200 120.400 -0.296 0.000 2.360 416 K HA -0.044 4.332 4.320 0.093 0.000 0.201 416 K C 2.238 178.761 176.600 -0.128 0.000 1.046 416 K CA 0.672 56.856 56.287 -0.172 0.000 0.945 416 K CB -0.348 32.092 32.500 -0.100 0.000 0.750 416 K HN 0.320 nan 8.250 nan 0.000 0.464 417 C N 1.151 120.371 119.300 -0.133 0.000 2.419 417 C HA -0.006 4.510 4.460 0.093 0.000 0.283 417 C C 1.261 176.209 174.990 -0.071 0.000 1.373 417 C CA 0.025 58.998 59.018 -0.074 0.000 1.781 417 C CB -0.489 27.221 27.740 -0.050 0.000 1.886 417 C HN 0.049 nan 8.230 nan 0.000 0.520 418 V N 1.111 120.956 119.914 -0.115 0.000 2.459 418 V HA 0.279 4.454 4.120 0.093 0.000 0.295 418 V C -0.185 175.895 176.094 -0.024 0.000 1.029 418 V CA -0.529 61.739 62.300 -0.052 0.000 0.874 418 V CB 1.723 33.520 31.823 -0.042 0.000 0.985 418 V HN 0.268 nan 8.190 nan 0.000 0.438 419 E N 3.370 123.594 120.200 0.040 0.000 2.351 419 E HA 0.408 4.813 4.350 0.093 0.000 0.266 419 E C 1.122 177.813 176.600 0.151 0.000 1.031 419 E CA 1.175 57.609 56.400 0.057 0.000 0.911 419 E CB 0.215 29.941 29.700 0.045 0.000 0.986 419 E HN 1.030 nan 8.360 nan 0.000 0.446 420 G N 4.110 112.939 108.800 0.049 0.000 2.176 420 G HA2 -0.363 3.652 3.960 0.093 0.000 0.253 420 G HA3 -0.363 3.652 3.960 0.093 0.000 0.253 420 G C 0.737 175.515 174.900 -0.203 0.000 0.979 420 G CA 0.534 45.646 45.100 0.021 0.000 0.641 420 G HN 0.584 nan 8.290 nan 0.000 0.530 421 M N 0.866 120.306 119.600 -0.267 0.000 2.287 421 M HA 0.209 4.744 4.480 0.093 0.000 0.266 421 M C 2.590 178.707 176.300 -0.305 0.000 1.079 421 M CA 2.154 57.225 55.300 -0.383 0.000 1.146 421 M CB -0.139 32.219 32.600 -0.404 0.000 1.374 421 M HN 0.439 nan 8.290 nan 0.000 0.435 422 V N -0.220 119.526 119.914 -0.281 0.000 2.324 422 V HA -0.288 3.888 4.120 0.093 0.000 0.250 422 V C 1.921 177.991 176.094 -0.040 0.000 1.060 422 V CA 2.223 64.404 62.300 -0.199 0.000 1.042 422 V CB -1.613 30.135 31.823 -0.126 0.000 0.650 422 V HN 0.447 nan 8.190 nan 0.000 0.450 423 E N 0.708 120.884 120.200 -0.040 0.000 2.077 423 E HA -0.141 4.265 4.350 0.093 0.000 0.193 423 E C 2.164 178.787 176.600 0.038 0.000 0.989 423 E CA 1.431 57.834 56.400 0.006 0.000 0.800 423 E CB -0.344 29.354 29.700 -0.003 0.000 0.746 423 E HN 0.495 nan 8.360 nan 0.000 0.452 424 I N 0.252 120.832 120.570 0.017 0.000 2.179 424 I HA -0.206 4.020 4.170 0.093 0.000 0.242 424 I C 1.993 178.224 176.117 0.191 0.000 1.088 424 I CA 1.255 62.590 61.300 0.059 0.000 1.357 424 I CB -1.060 36.953 38.000 0.022 0.000 1.051 424 I HN 0.047 nan 8.210 nan 0.000 0.409 425 F N 1.929 121.856 119.950 -0.039 0.000 2.091 425 F HA -0.231 4.369 4.527 0.121 0.000 0.299 425 F C 2.468 178.260 175.800 -0.013 0.000 1.103 425 F CA 1.320 59.312 58.000 -0.012 0.000 1.228 425 F CB -1.095 37.905 39.000 -0.000 0.000 0.984 425 F HN 0.174 nan 8.300 nan 0.000 0.477 426 D N -0.248 120.267 120.400 0.193 0.000 2.123 426 D HA -0.211 4.485 4.640 0.093 0.000 0.196 426 D C 2.428 178.783 176.300 0.092 0.000 0.992 426 D CA 1.457 55.522 54.000 0.108 0.000 0.833 426 D CB -0.413 40.435 40.800 0.080 0.000 0.954 426 D HN 0.269 nan 8.370 nan 0.000 0.455 427 M N -0.090 119.578 119.600 0.113 0.000 2.099 427 M HA -0.101 4.434 4.480 0.093 0.000 0.262 427 M C 2.448 178.825 176.300 0.128 0.000 1.067 427 M CA 0.970 56.383 55.300 0.187 0.000 1.124 427 M CB -0.346 32.341 32.600 0.146 0.000 1.353 427 M HN -0.022 nan 8.290 nan 0.000 0.410 428 L N 0.286 121.521 121.223 0.020 0.000 2.012 428 L HA -0.237 4.159 4.340 0.093 0.000 0.210 428 L C 2.431 179.259 176.870 -0.070 0.000 1.073 428 L CA 1.312 56.112 54.840 -0.067 0.000 0.748 428 L CB -0.663 41.293 42.059 -0.172 0.000 0.891 428 L HN 0.313 nan 8.230 nan 0.000 0.431 429 L N -0.847 120.350 121.223 -0.044 0.000 2.083 429 L HA -0.190 4.206 4.340 0.093 0.000 0.209 429 L C 2.797 179.644 176.870 -0.038 0.000 1.083 429 L CA 1.022 55.835 54.840 -0.046 0.000 0.752 429 L CB -0.606 41.449 42.059 -0.006 0.000 0.899 429 L HN 0.261 nan 8.230 nan 0.000 0.433 430 A N -0.410 122.400 122.820 -0.016 0.000 1.898 430 A HA -0.178 4.198 4.320 0.093 0.000 0.216 430 A C 2.345 179.875 177.584 -0.090 0.000 1.181 430 A CA 2.152 54.162 52.037 -0.044 0.000 0.620 430 A CB -0.871 18.105 19.000 -0.041 0.000 0.819 430 A HN 0.381 nan 8.150 nan 0.000 0.442 431 T N -0.371 114.150 114.554 -0.055 0.000 2.684 431 T HA -0.174 4.232 4.350 0.093 0.000 0.267 431 T C 2.234 176.768 174.700 -0.277 0.000 1.036 431 T CA 1.778 63.769 62.100 -0.181 0.000 1.148 431 T CB -0.488 68.298 68.868 -0.137 0.000 0.863 431 T HN 0.472 nan 8.240 nan 0.000 0.436 432 S N 0.730 116.349 115.700 -0.135 0.000 2.370 432 S HA -0.151 4.375 4.470 0.093 0.000 0.226 432 S C 2.347 176.933 174.600 -0.025 0.000 1.033 432 S CA 1.674 59.844 58.200 -0.051 0.000 1.011 432 S CB -0.502 62.663 63.200 -0.058 0.000 0.852 432 S HN 0.528 nan 8.310 nan 0.000 0.457 433 S N 1.217 116.888 115.700 -0.048 0.000 2.355 433 S HA -0.058 4.467 4.470 0.093 0.000 0.222 433 S C 1.884 176.475 174.600 -0.016 0.000 1.031 433 S CA 1.279 59.461 58.200 -0.031 0.000 0.993 433 S CB -0.494 62.683 63.200 -0.037 0.000 0.859 433 S HN 0.511 nan 8.310 nan 0.000 0.453 434 R N 1.396 121.859 120.500 -0.062 0.000 2.091 434 R HA -0.044 4.352 4.340 0.093 0.000 0.238 434 R C 1.632 177.986 176.300 0.090 0.000 1.136 434 R CA 1.528 57.604 56.100 -0.040 0.000 0.959 434 R CB -1.082 29.140 30.300 -0.129 0.000 0.856 434 R HN 0.320 nan 8.270 nan 0.000 0.437 435 F N 0.606 120.568 119.950 0.019 0.000 2.216 435 F HA 0.014 4.598 4.527 0.094 0.000 0.300 435 F C 2.395 178.195 175.800 0.000 0.000 1.085 435 F CA 1.171 59.194 58.000 0.037 0.000 1.326 435 F CB -0.687 38.355 39.000 0.070 0.000 1.027 435 F HN 0.118 nan 8.300 nan 0.000 0.497 436 R N -0.058 120.528 120.500 0.144 0.000 2.075 436 R HA -0.150 4.246 4.340 0.093 0.000 0.232 436 R C 2.174 178.495 176.300 0.034 0.000 1.126 436 R CA 1.328 57.450 56.100 0.036 0.000 0.963 436 R CB -0.136 30.156 30.300 -0.013 0.000 0.858 436 R HN 0.232 nan 8.270 nan 0.000 0.435 437 M N -0.459 119.168 119.600 0.046 0.000 2.175 437 M HA -0.157 4.379 4.480 0.093 0.000 0.264 437 M C 2.120 178.450 176.300 0.049 0.000 1.063 437 M CA 1.674 56.993 55.300 0.032 0.000 1.119 437 M CB -0.175 32.438 32.600 0.021 0.000 1.377 437 M HN 0.155 nan 8.290 nan 0.000 0.415 438 M N -0.433 119.222 119.600 0.092 0.000 2.562 438 M HA -0.008 4.528 4.480 0.093 0.000 0.257 438 M C 0.374 176.713 176.300 0.065 0.000 1.099 438 M CA 0.453 55.806 55.300 0.089 0.000 1.099 438 M CB -0.388 32.300 32.600 0.147 0.000 1.427 438 M HN 0.430 nan 8.290 nan 0.000 0.489 439 N N 1.739 120.472 118.700 0.055 0.000 2.780 439 N HA -0.162 4.634 4.740 0.093 0.000 0.247 439 N C -0.715 174.823 175.510 0.047 0.000 1.076 439 N CA -0.344 52.723 53.050 0.029 0.000 0.688 439 N CB -0.596 37.900 38.487 0.014 0.000 0.957 439 N HN 0.189 nan 8.380 nan 0.000 0.551 440 L N 1.803 123.063 121.223 0.062 0.000 2.628 440 L HA 0.009 4.405 4.340 0.093 0.000 0.274 440 L C 0.359 177.342 176.870 0.188 0.000 1.209 440 L CA 0.967 55.844 54.840 0.061 0.000 0.930 440 L CB 0.708 42.727 42.059 -0.066 0.000 1.183 440 L HN 0.162 nan 8.230 nan 0.000 0.492 441 Q N 3.720 123.610 119.800 0.150 0.000 2.260 441 Q HA 0.293 4.689 4.340 0.093 0.000 0.242 441 Q C 1.107 177.179 176.000 0.121 0.000 0.932 441 Q CA 0.421 56.334 55.803 0.185 0.000 0.891 441 Q CB 1.064 29.851 28.738 0.081 0.000 1.222 441 Q HN 0.837 nan 8.270 nan 0.000 0.453 442 G N 1.526 110.386 108.800 0.101 0.000 2.422 442 G HA2 -0.272 3.744 3.960 0.093 0.000 0.218 442 G HA3 -0.272 3.744 3.960 0.093 0.000 0.218 442 G C 0.919 175.730 174.900 -0.148 0.000 1.146 442 G CA 0.676 45.600 45.100 -0.294 0.000 0.769 442 G HN 0.532 nan 8.290 nan 0.000 0.547 443 E N 0.608 120.782 120.200 -0.043 0.000 2.150 443 E HA -0.012 4.394 4.350 0.093 0.000 0.193 443 E C 2.364 178.933 176.600 -0.053 0.000 0.985 443 E CA 0.984 57.364 56.400 -0.033 0.000 0.814 443 E CB -0.109 29.592 29.700 0.001 0.000 0.752 443 E HN 0.598 nan 8.360 nan 0.000 0.466 444 E N -0.327 119.845 120.200 -0.046 0.000 2.046 444 E HA -0.135 4.271 4.350 0.093 0.000 0.190 444 E C 1.749 178.286 176.600 -0.105 0.000 0.982 444 E CA 0.709 57.079 56.400 -0.051 0.000 0.800 444 E CB -0.221 29.463 29.700 -0.027 0.000 0.756 444 E HN 0.243 nan 8.360 nan 0.000 0.449 445 F N 1.181 120.920 119.950 -0.352 0.000 2.154 445 F HA -0.228 4.354 4.527 0.091 0.000 0.301 445 F C 2.015 177.606 175.800 -0.348 0.000 1.087 445 F CA 1.015 58.729 58.000 -0.476 0.000 1.274 445 F CB -0.208 38.186 39.000 -1.010 0.000 1.009 445 F HN -0.183 nan 8.300 nan 0.000 0.485 446 V N -0.923 118.710 119.914 -0.468 0.000 2.453 446 V HA -0.264 3.912 4.120 0.093 0.000 0.247 446 V C 2.551 178.495 176.094 -0.251 0.000 1.048 446 V CA 1.686 63.733 62.300 -0.422 0.000 1.049 446 V CB -0.538 31.171 31.823 -0.191 0.000 0.672 446 V HN 0.611 nan 8.190 nan 0.000 0.457 447 C N -0.224 118.975 119.300 -0.169 0.000 2.413 447 C HA -0.153 4.363 4.460 0.093 0.000 0.276 447 C C 2.552 177.481 174.990 -0.101 0.000 1.236 447 C CA 1.070 60.033 59.018 -0.092 0.000 1.735 447 C CB -1.066 26.642 27.740 -0.053 0.000 2.031 447 C HN 0.515 nan 8.230 nan 0.000 0.474 448 L N 0.669 121.801 121.223 -0.151 0.000 2.093 448 L HA -0.147 4.249 4.340 0.093 0.000 0.208 448 L C 2.612 179.392 176.870 -0.149 0.000 1.085 448 L CA 1.576 56.351 54.840 -0.108 0.000 0.755 448 L CB -0.756 41.263 42.059 -0.067 0.000 0.904 448 L HN 0.398 nan 8.230 nan 0.000 0.435 449 K N -0.104 120.080 120.400 -0.360 0.000 2.148 449 K HA -0.131 4.244 4.320 0.093 0.000 0.204 449 K C 2.201 178.824 176.600 0.040 0.000 1.050 449 K CA 1.384 57.503 56.287 -0.279 0.000 0.942 449 K CB 0.079 32.188 32.500 -0.652 0.000 0.724 449 K HN 0.075 nan 8.250 nan 0.000 0.446 450 S N 0.654 116.408 115.700 0.091 0.000 2.406 450 S HA 0.012 4.538 4.470 0.093 0.000 0.228 450 S C 1.721 176.353 174.600 0.053 0.000 1.020 450 S CA 0.750 59.028 58.200 0.130 0.000 0.965 450 S CB -0.105 63.126 63.200 0.051 0.000 0.798 450 S HN 0.263 nan 8.310 nan 0.000 0.488 451 I N 1.181 121.766 120.570 0.025 0.000 2.286 451 I HA -0.165 4.061 4.170 0.093 0.000 0.248 451 I C 1.854 177.996 176.117 0.041 0.000 1.115 451 I CA 1.109 62.426 61.300 0.028 0.000 1.392 451 I CB -0.259 37.758 38.000 0.027 0.000 1.065 451 I HN 0.265 nan 8.210 nan 0.000 0.418 452 I N -0.148 120.450 120.570 0.047 0.000 2.315 452 I HA -0.275 3.950 4.170 0.093 0.000 0.248 452 I C 2.424 178.583 176.117 0.071 0.000 1.117 452 I CA 0.956 62.288 61.300 0.052 0.000 1.404 452 I CB -0.197 37.828 38.000 0.042 0.000 1.071 452 I HN 0.237 nan 8.210 nan 0.000 0.419 453 L N 0.649 121.942 121.223 0.118 0.000 2.017 453 L HA -0.170 4.226 4.340 0.093 0.000 0.208 453 L C 2.209 179.128 176.870 0.083 0.000 1.073 453 L CA 1.955 56.863 54.840 0.113 0.000 0.745 453 L CB -0.392 41.693 42.059 0.043 0.000 0.894 453 L HN 0.121 nan 8.230 nan 0.000 0.432 454 L N -0.806 120.452 121.223 0.058 0.000 2.131 454 L HA -0.105 4.290 4.340 0.093 0.000 0.206 454 L C 2.411 179.263 176.870 -0.030 0.000 1.087 454 L CA 1.271 56.134 54.840 0.038 0.000 0.767 454 L CB -0.699 41.371 42.059 0.018 0.000 0.917 454 L HN 0.443 nan 8.230 nan 0.000 0.441 455 N N -0.204 118.485 118.700 -0.018 0.000 2.171 455 N HA -0.141 4.655 4.740 0.093 0.000 0.184 455 N C 1.808 177.272 175.510 -0.077 0.000 1.021 455 N CA 1.276 54.302 53.050 -0.040 0.000 0.854 455 N CB 0.226 38.733 38.487 0.034 0.000 0.994 455 N HN 0.176 nan 8.380 nan 0.000 0.426 456 S N -0.598 115.074 115.700 -0.046 0.000 2.419 456 S HA -0.047 4.479 4.470 0.093 0.000 0.233 456 S C 1.586 176.113 174.600 -0.121 0.000 1.016 456 S CA 1.171 59.341 58.200 -0.050 0.000 0.974 456 S CB -0.101 63.084 63.200 -0.025 0.000 0.786 456 S HN 0.569 nan 8.310 nan 0.000 0.492 457 G N -0.134 108.534 108.800 -0.220 0.000 3.192 457 G HA2 0.176 4.192 3.960 0.093 0.000 0.239 457 G HA3 0.176 4.192 3.960 0.093 0.000 0.239 457 G C 1.048 175.654 174.900 -0.490 0.000 1.084 457 G CA -0.079 44.827 45.100 -0.324 0.000 0.784 457 G HN 0.321 nan 8.290 nan 0.000 0.540 458 V N 0.380 119.959 119.914 -0.558 0.000 2.332 458 V HA -0.163 4.013 4.120 0.093 0.000 0.248 458 V C 2.054 177.704 176.094 -0.740 0.000 1.055 458 V CA 1.568 63.412 62.300 -0.761 0.000 1.038 458 V CB -0.376 31.027 31.823 -0.699 0.000 0.651 458 V HN 0.490 nan 8.190 nan 0.000 0.450 459 Y N 0.617 120.860 120.300 -0.095 0.000 2.529 459 Y HA 0.116 4.721 4.550 0.092 0.000 0.290 459 Y C 1.927 177.806 175.900 -0.034 0.000 1.177 459 Y CA 0.802 58.887 58.100 -0.024 0.000 1.305 459 Y CB -0.663 37.807 38.460 0.017 0.000 1.047 459 Y HN 0.494 nan 8.280 nan 0.000 0.522 460 T N -4.963 109.583 114.554 -0.014 0.000 3.266 460 T HA 0.149 4.555 4.350 0.093 0.000 0.278 460 T C 1.013 175.620 174.700 -0.155 0.000 1.010 460 T CA -0.173 61.942 62.100 0.025 0.000 0.909 460 T CB -0.957 67.989 68.868 0.129 0.000 1.122 460 T HN -0.042 nan 8.240 nan 0.000 0.536 461 F N 2.366 122.231 119.950 -0.142 0.000 2.269 461 F HA 0.260 4.843 4.527 0.094 0.000 0.301 461 F C 1.256 176.941 175.800 -0.192 0.000 1.082 461 F CA -0.418 57.383 58.000 -0.331 0.000 1.360 461 F CB -0.720 38.180 39.000 -0.167 0.000 1.041 461 F HN 0.175 nan 8.300 nan 0.000 0.512 462 L N 0.038 121.309 121.223 0.081 0.000 3.790 462 L HA -0.199 4.197 4.340 0.093 0.000 0.602 462 L C -0.070 176.837 176.870 0.062 0.000 1.172 462 L CA 0.563 55.438 54.840 0.058 0.000 0.901 462 L CB -2.616 39.464 42.059 0.034 0.000 1.342 462 L HN 0.324 nan 8.230 nan 0.000 0.820 463 S N 0.224 115.964 115.700 0.067 0.000 2.602 463 S HA 0.594 5.119 4.470 0.093 0.000 0.301 463 S C -0.196 174.428 174.600 0.039 0.000 1.091 463 S CA 0.202 58.421 58.200 0.032 0.000 0.895 463 S CB 1.706 64.909 63.200 0.004 0.000 1.090 463 S HN 0.221 nan 8.310 nan 0.000 0.449 464 S N 2.304 118.015 115.700 0.019 0.000 2.112 464 S HA 0.680 5.206 4.470 0.093 0.000 0.151 464 S C -0.189 174.414 174.600 0.004 0.000 1.723 464 S CA 0.293 58.507 58.200 0.024 0.000 1.263 464 S CB -0.440 62.778 63.200 0.029 0.000 1.194 464 S HN 1.415 nan 8.310 nan 0.000 0.419 465 T N 0.453 115.002 114.554 -0.008 0.000 2.924 465 T HA 0.526 4.931 4.350 0.093 0.000 0.291 465 T C 1.436 176.124 174.700 -0.020 0.000 1.045 465 T CA -0.965 61.120 62.100 -0.023 0.000 1.015 465 T CB 0.972 69.811 68.868 -0.047 0.000 1.103 465 T HN 0.211 nan 8.240 nan 0.000 0.496 466 L N 0.203 121.414 121.223 -0.021 0.000 2.083 466 L HA -0.067 4.329 4.340 0.093 0.000 0.209 466 L C 2.692 179.545 176.870 -0.029 0.000 1.083 466 L CA 1.620 56.451 54.840 -0.016 0.000 0.752 466 L CB -0.735 41.315 42.059 -0.015 0.000 0.899 466 L HN 0.748 nan 8.230 nan 0.000 0.433 467 K N 0.627 120.997 120.400 -0.050 0.000 2.002 467 K HA -0.129 4.247 4.320 0.093 0.000 0.209 467 K C 2.177 178.722 176.600 -0.092 0.000 1.048 467 K CA 1.928 58.170 56.287 -0.076 0.000 0.930 467 K CB -0.303 32.141 32.500 -0.093 0.000 0.714 467 K HN 0.053 nan 8.250 nan 0.000 0.438 468 S N 0.620 116.263 115.700 -0.094 0.000 2.370 468 S HA -0.128 4.398 4.470 0.093 0.000 0.226 468 S C 1.856 176.442 174.600 -0.024 0.000 1.033 468 S CA 1.547 59.685 58.200 -0.105 0.000 1.011 468 S CB -0.376 62.794 63.200 -0.050 0.000 0.852 468 S HN 0.238 nan 8.310 nan 0.000 0.457 469 L N 1.219 122.447 121.223 0.008 0.000 2.083 469 L HA -0.087 4.309 4.340 0.093 0.000 0.209 469 L C 2.632 179.525 176.870 0.039 0.000 1.083 469 L CA 1.258 56.126 54.840 0.046 0.000 0.752 469 L CB -0.393 41.694 42.059 0.045 0.000 0.899 469 L HN 0.320 nan 8.230 nan 0.000 0.433 470 E N -0.188 120.015 120.200 0.005 0.000 2.077 470 E HA -0.215 4.191 4.350 0.093 0.000 0.193 470 E C 2.039 178.646 176.600 0.011 0.000 0.989 470 E CA 1.013 57.416 56.400 0.005 0.000 0.800 470 E CB 0.182 29.866 29.700 -0.027 0.000 0.746 470 E HN 0.453 nan 8.360 nan 0.000 0.452 471 E N 0.653 120.832 120.200 -0.035 0.000 2.047 471 E HA -0.172 4.234 4.350 0.093 0.000 0.191 471 E C 2.068 178.701 176.600 0.054 0.000 0.987 471 E CA 0.907 57.286 56.400 -0.035 0.000 0.799 471 E CB -0.127 29.456 29.700 -0.195 0.000 0.752 471 E HN 0.246 nan 8.360 nan 0.000 0.449 472 K N 0.753 121.187 120.400 0.057 0.000 2.103 472 K HA -0.189 4.187 4.320 0.093 0.000 0.207 472 K C 1.930 178.485 176.600 -0.074 0.000 1.048 472 K CA 1.561 57.846 56.287 -0.004 0.000 0.930 472 K CB -0.183 32.367 32.500 0.084 0.000 0.716 472 K HN 0.084 nan 8.250 nan 0.000 0.444 473 D N 0.115 120.555 120.400 0.066 0.000 2.178 473 D HA -0.179 4.517 4.640 0.093 0.000 0.202 473 D C 1.927 178.276 176.300 0.082 0.000 0.974 473 D CA 0.961 55.030 54.000 0.115 0.000 0.841 473 D CB 0.134 41.001 40.800 0.112 0.000 0.953 473 D HN 0.278 nan 8.370 nan 0.000 0.478 474 H N -0.182 118.880 119.070 -0.012 0.000 2.326 474 H HA 0.019 4.631 4.556 0.093 0.000 0.301 474 H C 1.954 177.265 175.328 -0.028 0.000 1.081 474 H CA 1.706 57.743 56.048 -0.018 0.000 1.334 474 H CB -0.279 29.460 29.762 -0.038 0.000 1.385 474 H HN 0.186 nan 8.280 nan 0.000 0.504 475 I N -0.064 120.387 120.570 -0.198 0.000 2.163 475 I HA -0.319 3.907 4.170 0.093 0.000 0.243 475 I C 2.054 178.042 176.117 -0.216 0.000 1.085 475 I CA 1.850 63.008 61.300 -0.237 0.000 1.347 475 I CB -0.422 37.471 38.000 -0.178 0.000 1.044 475 I HN 0.452 nan 8.210 nan 0.000 0.408 476 H N -0.162 118.882 119.070 -0.043 0.000 2.456 476 H HA -0.064 4.548 4.556 0.093 0.000 0.296 476 H C 2.362 177.663 175.328 -0.045 0.000 1.079 476 H CA 0.792 56.827 56.048 -0.022 0.000 1.322 476 H CB 0.073 29.850 29.762 0.025 0.000 1.388 476 H HN 0.225 nan 8.280 nan 0.000 0.538 477 R N -0.087 120.421 120.500 0.013 0.000 2.093 477 R HA -0.056 4.340 4.340 0.093 0.000 0.224 477 R C 2.202 178.457 176.300 -0.076 0.000 1.101 477 R CA 0.940 57.027 56.100 -0.023 0.000 0.979 477 R CB 0.014 30.294 30.300 -0.033 0.000 0.877 477 R HN 0.133 nan 8.270 nan 0.000 0.441 478 V N 1.565 121.375 119.914 -0.173 0.000 2.358 478 V HA -0.214 3.962 4.120 0.093 0.000 0.246 478 V C 2.303 178.364 176.094 -0.055 0.000 1.047 478 V CA 1.548 63.765 62.300 -0.139 0.000 1.035 478 V CB -0.452 31.253 31.823 -0.198 0.000 0.658 478 V HN 0.262 nan 8.190 nan 0.000 0.452 479 L N 0.047 121.254 121.223 -0.026 0.000 2.043 479 L HA -0.266 4.130 4.340 0.093 0.000 0.212 479 L C 2.344 179.232 176.870 0.030 0.000 1.075 479 L CA 1.879 56.734 54.840 0.025 0.000 0.752 479 L CB -0.775 41.335 42.059 0.085 0.000 0.891 479 L HN 0.346 nan 8.230 nan 0.000 0.432 480 D N -0.447 119.972 120.400 0.032 0.000 2.178 480 D HA -0.175 4.520 4.640 0.093 0.000 0.202 480 D C 2.148 178.456 176.300 0.014 0.000 0.974 480 D CA 0.973 54.990 54.000 0.027 0.000 0.841 480 D CB -0.005 40.811 40.800 0.027 0.000 0.953 480 D HN 0.104 nan 8.370 nan 0.000 0.478 481 K N 0.251 120.650 120.400 -0.001 0.000 2.057 481 K HA 0.002 4.378 4.320 0.093 0.000 0.206 481 K C 1.946 178.546 176.600 -0.000 0.000 1.050 481 K CA 0.645 56.928 56.287 -0.007 0.000 0.935 481 K CB -0.115 32.373 32.500 -0.020 0.000 0.715 481 K HN 0.106 nan 8.250 nan 0.000 0.439 482 I N -0.001 120.570 120.570 0.001 0.000 2.315 482 I HA -0.266 3.960 4.170 0.093 0.000 0.248 482 I C 1.969 178.098 176.117 0.020 0.000 1.117 482 I CA 1.256 62.559 61.300 0.006 0.000 1.404 482 I CB -0.475 37.526 38.000 0.001 0.000 1.071 482 I HN 0.169 nan 8.210 nan 0.000 0.419 483 T N 0.412 114.982 114.554 0.027 0.000 2.652 483 T HA -0.190 4.216 4.350 0.093 0.000 0.267 483 T C 1.523 176.250 174.700 0.045 0.000 1.039 483 T CA 1.807 63.931 62.100 0.039 0.000 1.153 483 T CB -0.367 68.527 68.868 0.043 0.000 0.863 483 T HN 0.325 nan 8.240 nan 0.000 0.428 484 D N 0.964 121.387 120.400 0.038 0.000 2.133 484 D HA -0.096 4.600 4.640 0.093 0.000 0.195 484 D C 2.297 178.633 176.300 0.060 0.000 0.997 484 D CA 1.403 55.429 54.000 0.043 0.000 0.840 484 D CB -0.789 40.023 40.800 0.020 0.000 0.947 484 D HN 0.362 nan 8.370 nan 0.000 0.452 485 T N 1.242 115.823 114.554 0.044 0.000 2.708 485 T HA -0.079 4.327 4.350 0.093 0.000 0.266 485 T C 2.265 177.019 174.700 0.091 0.000 1.037 485 T CA 0.463 62.602 62.100 0.066 0.000 1.146 485 T CB -0.384 68.502 68.868 0.029 0.000 0.865 485 T HN 0.120 nan 8.240 nan 0.000 0.435 486 L N 0.585 121.841 121.223 0.055 0.000 1.990 486 L HA -0.140 4.256 4.340 0.093 0.000 0.213 486 L C 2.558 179.458 176.870 0.050 0.000 1.072 486 L CA 1.204 56.070 54.840 0.044 0.000 0.755 486 L CB -0.590 41.490 42.059 0.035 0.000 0.889 486 L HN 0.250 nan 8.230 nan 0.000 0.432 487 I N -0.642 119.965 120.570 0.061 0.000 2.208 487 I HA -0.336 3.890 4.170 0.093 0.000 0.245 487 I C 2.505 178.658 176.117 0.061 0.000 1.097 487 I CA 1.787 63.118 61.300 0.052 0.000 1.363 487 I CB -1.307 36.732 38.000 0.066 0.000 1.051 487 I HN 0.418 nan 8.210 nan 0.000 0.413 488 H N 1.222 120.292 119.070 0.000 0.000 2.357 488 H HA -0.097 4.515 4.556 0.093 0.000 0.301 488 H C 2.235 177.561 175.328 -0.004 0.000 1.082 488 H CA 1.590 57.637 56.048 -0.002 0.000 1.342 488 H CB -0.199 29.564 29.762 0.002 0.000 1.389 488 H HN 0.185 nan 8.280 nan 0.000 0.511 489 L N -0.362 120.842 121.223 -0.031 0.000 1.990 489 L HA -0.252 4.144 4.340 0.093 0.000 0.213 489 L C 2.695 179.497 176.870 -0.113 0.000 1.072 489 L CA 1.912 56.698 54.840 -0.090 0.000 0.755 489 L CB -0.482 41.574 42.059 -0.005 0.000 0.889 489 L HN 0.400 nan 8.230 nan 0.000 0.432 490 M N -0.723 118.838 119.600 -0.065 0.000 2.108 490 M HA -0.199 4.337 4.480 0.093 0.000 0.261 490 M C 2.474 178.723 176.300 -0.086 0.000 1.066 490 M CA 1.924 57.187 55.300 -0.061 0.000 1.107 490 M CB -0.578 31.998 32.600 -0.041 0.000 1.356 490 M HN 0.342 nan 8.290 nan 0.000 0.406 491 A N 0.328 123.084 122.820 -0.106 0.000 1.929 491 A HA -0.154 4.222 4.320 0.093 0.000 0.216 491 A C 2.147 179.653 177.584 -0.130 0.000 1.176 491 A CA 1.649 53.624 52.037 -0.102 0.000 0.628 491 A CB -0.583 18.373 19.000 -0.074 0.000 0.816 491 A HN 0.469 nan 8.150 nan 0.000 0.444 492 K N 0.011 120.278 120.400 -0.221 0.000 2.147 492 K HA -0.038 4.338 4.320 0.093 0.000 0.205 492 K C 1.619 178.149 176.600 -0.117 0.000 1.049 492 K CA 1.183 57.344 56.287 -0.209 0.000 0.936 492 K CB -0.264 32.037 32.500 -0.331 0.000 0.722 492 K HN 0.344 nan 8.250 nan 0.000 0.446 493 A N 0.100 122.862 122.820 -0.096 0.000 2.238 493 A HA 0.222 4.598 4.320 0.093 0.000 0.208 493 A C 1.231 178.787 177.584 -0.048 0.000 1.177 493 A CA 0.669 52.671 52.037 -0.059 0.000 0.804 493 A CB -0.405 18.568 19.000 -0.045 0.000 0.823 493 A HN 0.568 nan 8.150 nan 0.000 0.482 494 G N -1.049 107.718 108.800 -0.054 0.000 2.141 494 G HA2 -0.204 3.812 3.960 0.093 0.000 0.242 494 G HA3 -0.204 3.812 3.960 0.093 0.000 0.242 494 G C 0.112 174.988 174.900 -0.041 0.000 0.982 494 G CA 0.183 45.258 45.100 -0.042 0.000 0.662 494 G HN 0.435 nan 8.290 nan 0.000 0.527 495 L N 0.717 121.911 121.223 -0.048 0.000 2.467 495 L HA 0.361 4.757 4.340 0.093 0.000 0.270 495 L C 1.410 178.246 176.870 -0.057 0.000 1.205 495 L CA -0.018 54.793 54.840 -0.048 0.000 0.828 495 L CB 0.324 42.352 42.059 -0.051 0.000 1.101 495 L HN 0.149 nan 8.230 nan 0.000 0.479 496 T N 0.945 115.467 114.554 -0.053 0.000 2.813 496 T HA 0.075 4.481 4.350 0.093 0.000 0.297 496 T C 1.106 175.745 174.700 -0.101 0.000 1.036 496 T CA -0.534 61.533 62.100 -0.056 0.000 1.044 496 T CB 0.853 69.700 68.868 -0.036 0.000 0.993 496 T HN 0.382 nan 8.240 nan 0.000 0.535 497 L N 2.053 123.211 121.223 -0.109 0.000 2.012 497 L HA -0.112 4.283 4.340 0.093 0.000 0.210 497 L C 2.697 179.356 176.870 -0.352 0.000 1.073 497 L CA 1.856 56.566 54.840 -0.218 0.000 0.748 497 L CB -0.731 41.281 42.059 -0.078 0.000 0.891 497 L HN 0.728 nan 8.230 nan 0.000 0.431 498 Q N -1.341 118.395 119.800 -0.106 0.000 2.084 498 Q HA -0.266 4.130 4.340 0.093 0.000 0.202 498 Q C 2.209 178.185 176.000 -0.039 0.000 0.978 498 Q CA 1.849 57.655 55.803 0.004 0.000 0.844 498 Q CB 0.005 28.764 28.738 0.035 0.000 0.898 498 Q HN 0.618 nan 8.270 nan 0.000 0.426 499 Q N -0.217 119.543 119.800 -0.066 0.000 2.046 499 Q HA -0.205 4.191 4.340 0.093 0.000 0.200 499 Q C 2.156 178.114 176.000 -0.070 0.000 0.975 499 Q CA 1.704 57.479 55.803 -0.046 0.000 0.836 499 Q CB 0.037 28.753 28.738 -0.038 0.000 0.896 499 Q HN 0.453 nan 8.270 nan 0.000 0.428 500 Q N -0.362 119.353 119.800 -0.142 0.000 2.077 500 Q HA -0.211 4.185 4.340 0.093 0.000 0.206 500 Q C 1.993 177.926 176.000 -0.112 0.000 0.989 500 Q CA 1.515 57.231 55.803 -0.145 0.000 0.853 500 Q CB -0.261 28.348 28.738 -0.214 0.000 0.907 500 Q HN 0.587 nan 8.270 nan 0.000 0.418 501 H N 0.591 119.671 119.070 0.016 0.000 2.387 501 H HA -0.082 4.530 4.556 0.093 0.000 0.299 501 H C 1.969 177.308 175.328 0.019 0.000 1.090 501 H CA 1.251 57.310 56.048 0.018 0.000 1.332 501 H CB -0.153 29.618 29.762 0.015 0.000 1.386 501 H HN 0.418 nan 8.280 nan 0.000 0.516 502 Q N 0.559 120.418 119.800 0.098 0.000 2.084 502 Q HA -0.108 4.288 4.340 0.093 0.000 0.202 502 Q C 2.504 178.538 176.000 0.057 0.000 0.978 502 Q CA 0.868 56.713 55.803 0.070 0.000 0.844 502 Q CB 0.018 28.782 28.738 0.045 0.000 0.898 502 Q HN 0.328 nan 8.270 nan 0.000 0.426 503 R N 0.567 121.093 120.500 0.042 0.000 2.115 503 R HA -0.123 4.273 4.340 0.093 0.000 0.226 503 R C 2.246 178.581 176.300 0.059 0.000 1.100 503 R CA 0.668 56.795 56.100 0.046 0.000 0.980 503 R CB -0.112 30.204 30.300 0.028 0.000 0.875 503 R HN 0.227 nan 8.270 nan 0.000 0.445 504 L N 0.400 121.660 121.223 0.062 0.000 2.093 504 L HA -0.015 4.381 4.340 0.093 0.000 0.208 504 L C 2.146 179.061 176.870 0.074 0.000 1.085 504 L CA 2.011 56.893 54.840 0.070 0.000 0.755 504 L CB -0.369 41.737 42.059 0.078 0.000 0.904 504 L HN 0.157 nan 8.230 nan 0.000 0.435 505 A N -0.858 122.007 122.820 0.074 0.000 1.872 505 A HA -0.211 4.164 4.320 0.093 0.000 0.214 505 A C 2.200 179.825 177.584 0.067 0.000 1.187 505 A CA 1.587 53.663 52.037 0.065 0.000 0.614 505 A CB -0.638 18.396 19.000 0.057 0.000 0.826 505 A HN 0.601 nan 8.150 nan 0.000 0.442 506 Q N -0.264 119.577 119.800 0.069 0.000 2.077 506 Q HA -0.169 4.226 4.340 0.093 0.000 0.206 506 Q C 2.037 178.103 176.000 0.111 0.000 0.989 506 Q CA 1.882 57.731 55.803 0.076 0.000 0.853 506 Q CB -0.408 28.374 28.738 0.073 0.000 0.907 506 Q HN 0.698 nan 8.270 nan 0.000 0.418 507 L N -0.150 121.146 121.223 0.122 0.000 2.109 507 L HA -0.148 4.248 4.340 0.093 0.000 0.207 507 L C 2.167 179.126 176.870 0.149 0.000 1.086 507 L CA 0.717 55.657 54.840 0.167 0.000 0.760 507 L CB -0.352 41.783 42.059 0.125 0.000 0.910 507 L HN 0.254 nan 8.230 nan 0.000 0.437 508 L N -0.551 120.735 121.223 0.106 0.000 2.156 508 L HA -0.156 4.240 4.340 0.093 0.000 0.208 508 L C 2.431 179.353 176.870 0.088 0.000 1.095 508 L CA 0.879 55.775 54.840 0.093 0.000 0.770 508 L CB -0.384 41.719 42.059 0.074 0.000 0.914 508 L HN 0.285 nan 8.230 nan 0.000 0.439 509 L N -0.245 121.025 121.223 0.077 0.000 2.201 509 L HA -0.178 4.218 4.340 0.093 0.000 0.212 509 L C 2.446 179.356 176.870 0.067 0.000 1.105 509 L CA 1.057 55.932 54.840 0.059 0.000 0.775 509 L CB -0.356 41.726 42.059 0.038 0.000 0.913 509 L HN 0.248 nan 8.230 nan 0.000 0.440 510 I N -0.015 120.607 120.570 0.087 0.000 2.361 510 I HA -0.298 3.928 4.170 0.093 0.000 0.251 510 I C 2.329 178.510 176.117 0.107 0.000 1.133 510 I CA 1.134 62.482 61.300 0.080 0.000 1.413 510 I CB -0.273 37.773 38.000 0.076 0.000 1.073 510 I HN 0.270 nan 8.210 nan 0.000 0.424 511 L N -0.047 121.246 121.223 0.116 0.000 2.187 511 L HA -0.198 4.198 4.340 0.093 0.000 0.213 511 L C 2.589 179.508 176.870 0.081 0.000 1.100 511 L CA 1.069 55.968 54.840 0.098 0.000 0.765 511 L CB -0.748 41.365 42.059 0.091 0.000 0.904 511 L HN 0.203 nan 8.230 nan 0.000 0.437 512 S N -1.721 114.029 115.700 0.083 0.000 2.383 512 S HA -0.196 4.330 4.470 0.093 0.000 0.227 512 S C 1.931 176.598 174.600 0.111 0.000 1.026 512 S CA 0.800 59.048 58.200 0.080 0.000 0.981 512 S CB -0.422 62.814 63.200 0.060 0.000 0.818 512 S HN 0.520 nan 8.310 nan 0.000 0.472 513 H N 0.907 119.980 119.070 0.005 0.000 2.389 513 H HA 0.056 4.668 4.556 0.094 0.000 0.299 513 H C 1.979 177.335 175.328 0.047 0.000 1.081 513 H CA 1.226 57.279 56.048 0.008 0.000 1.345 513 H CB -0.083 29.652 29.762 -0.044 0.000 1.393 513 H HN 0.336 nan 8.280 nan 0.000 0.520 514 I N 0.360 120.918 120.570 -0.021 0.000 2.202 514 I HA -0.250 3.976 4.170 0.093 0.000 0.242 514 I C 2.835 178.904 176.117 -0.080 0.000 1.091 514 I CA 0.972 62.222 61.300 -0.084 0.000 1.368 514 I CB -0.232 37.767 38.000 -0.000 0.000 1.058 514 I HN 0.139 nan 8.210 nan 0.000 0.410 515 R N 0.557 121.049 120.500 -0.013 0.000 2.096 515 R HA -0.261 4.135 4.340 0.093 0.000 0.240 515 R C 2.460 178.750 176.300 -0.017 0.000 1.139 515 R CA 1.888 57.984 56.100 -0.008 0.000 0.952 515 R CB -0.998 29.326 30.300 0.040 0.000 0.854 515 R HN 0.441 nan 8.270 nan 0.000 0.436 516 H N -0.270 118.742 119.070 -0.097 0.000 2.290 516 H HA -0.147 4.467 4.556 0.097 0.000 0.298 516 H C 1.954 177.185 175.328 -0.163 0.000 1.087 516 H CA 2.470 58.456 56.048 -0.104 0.000 1.291 516 H CB -0.092 29.627 29.762 -0.071 0.000 1.369 516 H HN 0.243 nan 8.280 nan 0.000 0.492 517 M N -0.281 119.167 119.600 -0.254 0.000 2.106 517 M HA -0.197 4.339 4.480 0.093 0.000 0.259 517 M C 2.835 178.997 176.300 -0.229 0.000 1.068 517 M CA 1.765 56.898 55.300 -0.280 0.000 1.100 517 M CB -0.282 32.140 32.600 -0.296 0.000 1.351 517 M HN 0.188 nan 8.290 nan 0.000 0.404 518 S N 0.577 116.152 115.700 -0.209 0.000 2.368 518 S HA -0.149 4.377 4.470 0.093 0.000 0.225 518 S C 1.645 176.110 174.600 -0.225 0.000 1.030 518 S CA 1.543 59.603 58.200 -0.233 0.000 0.999 518 S CB -0.317 62.745 63.200 -0.231 0.000 0.844 518 S HN 0.454 nan 8.310 nan 0.000 0.459 519 N N 1.208 119.797 118.700 -0.184 0.000 2.188 519 N HA -0.015 4.781 4.740 0.093 0.000 0.184 519 N C 1.617 177.031 175.510 -0.160 0.000 1.018 519 N CA 0.901 53.862 53.050 -0.148 0.000 0.858 519 N CB -0.241 38.181 38.487 -0.108 0.000 0.989 519 N HN 0.398 nan 8.380 nan 0.000 0.426 520 K N 0.388 120.656 120.400 -0.219 0.000 2.155 520 K HA 0.068 4.444 4.320 0.093 0.000 0.203 520 K C 1.974 178.533 176.600 -0.068 0.000 1.052 520 K CA 0.564 56.756 56.287 -0.158 0.000 0.948 520 K CB -0.537 31.838 32.500 -0.207 0.000 0.728 520 K HN 0.210 nan 8.250 nan 0.000 0.448 521 G N 1.226 109.968 108.800 -0.098 0.000 2.394 521 G HA2 -0.192 3.824 3.960 0.093 0.000 0.215 521 G HA3 -0.192 3.824 3.960 0.093 0.000 0.215 521 G C 1.539 176.434 174.900 -0.008 0.000 1.165 521 G CA 0.346 45.424 45.100 -0.036 0.000 0.784 521 G HN 0.069 nan 8.290 nan 0.000 0.535 522 M N 0.752 120.289 119.600 -0.106 0.000 2.065 522 M HA -0.011 4.524 4.480 0.093 0.000 0.259 522 M C 2.418 178.746 176.300 0.047 0.000 1.069 522 M CA 0.939 56.193 55.300 -0.077 0.000 1.110 522 M CB -1.220 31.262 32.600 -0.197 0.000 1.328 522 M HN 0.165 nan 8.290 nan 0.000 0.405 523 E N -0.380 119.834 120.200 0.024 0.000 2.048 523 E HA -0.258 4.148 4.350 0.093 0.000 0.202 523 E C 2.082 178.766 176.600 0.140 0.000 1.021 523 E CA 1.440 57.879 56.400 0.065 0.000 0.825 523 E CB -0.872 28.846 29.700 0.029 0.000 0.756 523 E HN 0.593 nan 8.360 nan 0.000 0.454 524 H N 0.178 119.272 119.070 0.040 0.000 2.387 524 H HA -0.129 4.401 4.556 -0.042 0.000 0.299 524 H C 2.274 177.645 175.328 0.072 0.000 1.099 524 H CA 1.289 57.365 56.048 0.047 0.000 1.315 524 H CB -0.013 29.763 29.762 0.024 0.000 1.380 524 H HN 0.057 nan 8.280 nan 0.000 0.513 525 L N 0.442 121.746 121.223 0.135 0.000 2.046 525 L HA -0.197 4.199 4.340 0.093 0.000 0.208 525 L C 2.352 179.266 176.870 0.073 0.000 1.077 525 L CA 1.577 56.481 54.840 0.107 0.000 0.747 525 L CB -1.101 41.068 42.059 0.183 0.000 0.896 525 L HN 0.236 nan 8.230 nan 0.000 0.432 526 Y N -0.602 119.695 120.300 -0.004 0.000 2.114 526 Y HA -0.273 4.331 4.550 0.090 0.000 0.284 526 Y C 2.767 178.639 175.900 -0.046 0.000 1.143 526 Y CA 2.022 60.120 58.100 -0.003 0.000 1.135 526 Y CB -0.459 38.012 38.460 0.017 0.000 0.980 526 Y HN 0.185 nan 8.280 nan 0.000 0.499 527 S N -0.077 115.644 115.700 0.034 0.000 2.353 527 S HA -0.242 4.283 4.470 0.093 0.000 0.222 527 S C 1.989 176.480 174.600 -0.181 0.000 1.035 527 S CA 1.719 59.872 58.200 -0.079 0.000 1.025 527 S CB -0.393 62.762 63.200 -0.075 0.000 0.902 527 S HN 0.419 nan 8.310 nan 0.000 0.440 528 M N 1.283 120.734 119.600 -0.250 0.000 2.144 528 M HA -0.128 4.407 4.480 0.093 0.000 0.260 528 M C 2.091 178.297 176.300 -0.158 0.000 1.067 528 M CA 1.447 56.619 55.300 -0.213 0.000 1.095 528 M CB -1.113 31.361 32.600 -0.212 0.000 1.365 528 M HN 0.298 nan 8.290 nan 0.000 0.406 529 K N -0.607 119.689 120.400 -0.174 0.000 2.155 529 K HA -0.102 4.274 4.320 0.093 0.000 0.203 529 K C 1.902 178.371 176.600 -0.219 0.000 1.052 529 K CA 1.078 57.252 56.287 -0.188 0.000 0.948 529 K CB 0.083 32.454 32.500 -0.216 0.000 0.728 529 K HN 0.335 nan 8.250 nan 0.000 0.448 530 C N 1.014 120.156 119.300 -0.265 0.000 2.514 530 C HA 0.129 4.645 4.460 0.093 0.000 0.271 530 C C 1.774 176.687 174.990 -0.128 0.000 1.399 530 C CA 0.361 59.250 59.018 -0.215 0.000 1.765 530 C CB -0.382 27.222 27.740 -0.227 0.000 1.893 530 C HN 0.379 nan 8.230 nan 0.000 0.531 531 K N 0.722 121.051 120.400 -0.117 0.000 2.374 531 K HA 0.102 4.478 4.320 0.093 0.000 0.196 531 K C 0.088 176.642 176.600 -0.076 0.000 1.023 531 K CA -0.017 56.220 56.287 -0.083 0.000 1.103 531 K CB 0.030 32.483 32.500 -0.077 0.000 0.848 531 K HN 0.356 nan 8.250 nan 0.000 0.528 532 N N 0.834 119.480 118.700 -0.089 0.000 2.727 532 N HA -0.162 4.634 4.740 0.093 0.000 0.249 532 N C 0.552 176.020 175.510 -0.069 0.000 1.048 532 N CA 0.560 53.562 53.050 -0.080 0.000 0.714 532 N CB -1.482 36.965 38.487 -0.066 0.000 0.959 532 N HN 0.017 nan 8.380 nan 0.000 0.544 533 V N -1.241 118.630 119.914 -0.072 0.000 2.788 533 V HA -0.002 4.173 4.120 0.093 0.000 0.251 533 V C 1.040 177.101 176.094 -0.055 0.000 1.068 533 V CA 1.010 63.277 62.300 -0.056 0.000 1.090 533 V CB 0.480 32.270 31.823 -0.054 0.000 0.710 533 V HN 0.203 nan 8.190 nan 0.000 0.467 534 V N 0.968 120.837 119.914 -0.074 0.000 2.638 534 V HA 0.415 4.591 4.120 0.093 0.000 0.306 534 V C -2.633 173.381 176.094 -0.133 0.000 1.052 534 V CA -1.490 60.757 62.300 -0.089 0.000 0.885 534 V CB 1.967 33.746 31.823 -0.072 0.000 0.999 534 V HN 0.180 nan 8.190 nan 0.000 0.424 535 P HA 0.355 nan 4.420 nan 0.000 0.209 535 P C -0.367 176.703 177.300 -0.384 0.000 1.843 535 P CA -0.545 62.420 63.100 -0.224 0.000 0.985 535 P CB 0.052 31.637 31.700 -0.192 0.000 1.904 536 L N 1.466 122.503 121.223 -0.311 0.000 2.628 536 L HA -0.116 4.280 4.340 0.093 0.000 0.292 536 L C 0.929 177.612 176.870 -0.312 0.000 1.250 536 L CA 0.892 55.542 54.840 -0.317 0.000 0.892 536 L CB -0.870 41.122 42.059 -0.113 0.000 1.138 536 L HN 0.249 nan 8.230 nan 0.000 0.502 537 Y N 1.308 121.594 120.300 -0.023 0.000 2.300 537 Y HA 0.111 4.717 4.550 0.093 0.000 0.328 537 Y C 1.444 177.319 175.900 -0.041 0.000 1.270 537 Y CA -0.744 57.339 58.100 -0.028 0.000 1.352 537 Y CB 0.218 38.662 38.460 -0.027 0.000 1.286 537 Y HN 0.599 nan 8.280 nan 0.000 0.536 538 D N 0.545 121.021 120.400 0.127 0.000 2.137 538 D HA -0.222 4.474 4.640 0.093 0.000 0.189 538 D C 2.032 178.337 176.300 0.009 0.000 0.998 538 D CA 1.562 55.591 54.000 0.047 0.000 0.839 538 D CB -0.435 40.388 40.800 0.037 0.000 0.962 538 D HN 0.515 nan 8.370 nan 0.000 0.446 539 L N 0.434 121.650 121.223 -0.010 0.000 2.042 539 L HA -0.101 4.295 4.340 0.093 0.000 0.210 539 L C 2.229 179.010 176.870 -0.148 0.000 1.076 539 L CA 1.329 56.123 54.840 -0.077 0.000 0.749 539 L CB -0.823 41.179 42.059 -0.095 0.000 0.893 539 L HN 0.089 nan 8.230 nan 0.000 0.432 540 L N -1.291 119.867 121.223 -0.109 0.000 2.005 540 L HA -0.148 4.248 4.340 0.093 0.000 0.207 540 L C 2.366 179.158 176.870 -0.130 0.000 1.072 540 L CA 1.814 56.539 54.840 -0.192 0.000 0.744 540 L CB -0.787 41.248 42.059 -0.040 0.000 0.895 540 L HN 0.327 nan 8.230 nan 0.000 0.433 541 L N 0.079 121.284 121.223 -0.031 0.000 1.990 541 L HA -0.259 4.137 4.340 0.093 0.000 0.213 541 L C 2.460 179.325 176.870 -0.008 0.000 1.072 541 L CA 1.998 56.834 54.840 -0.007 0.000 0.755 541 L CB -0.954 41.102 42.059 -0.004 0.000 0.889 541 L HN 0.426 nan 8.230 nan 0.000 0.432 542 E N -0.820 119.363 120.200 -0.029 0.000 2.068 542 E HA -0.299 4.106 4.350 0.093 0.000 0.207 542 E C 2.104 178.693 176.600 -0.019 0.000 1.032 542 E CA 2.146 58.534 56.400 -0.019 0.000 0.839 542 E CB -0.280 29.398 29.700 -0.038 0.000 0.758 542 E HN 0.476 nan 8.360 nan 0.000 0.457 543 M N 0.056 119.574 119.600 -0.138 0.000 2.202 543 M HA -0.150 4.386 4.480 0.093 0.000 0.262 543 M C 2.429 178.838 176.300 0.183 0.000 1.063 543 M CA 0.881 56.087 55.300 -0.157 0.000 1.097 543 M CB -1.000 31.049 32.600 -0.919 0.000 1.382 543 M HN 0.136 nan 8.290 nan 0.000 0.413 544 L N 1.009 122.335 121.223 0.170 0.000 2.056 544 L HA -0.139 4.257 4.340 0.093 0.000 0.207 544 L C 1.687 178.741 176.870 0.307 0.000 1.078 544 L CA 1.951 56.983 54.840 0.319 0.000 0.749 544 L CB -0.885 41.328 42.059 0.257 0.000 0.901 544 L HN 0.159 nan 8.230 nan 0.000 0.433 545 D N 0.097 120.626 120.400 0.214 0.000 2.178 545 D HA -0.149 4.547 4.640 0.093 0.000 0.201 545 D C 2.240 178.660 176.300 0.200 0.000 0.980 545 D CA 1.353 55.470 54.000 0.196 0.000 0.842 545 D CB -0.165 40.714 40.800 0.132 0.000 0.948 545 D HN 0.502 nan 8.370 nan 0.000 0.472 546 A N 0.424 123.378 122.820 0.224 0.000 1.986 546 A HA -0.230 4.146 4.320 0.093 0.000 0.220 546 A C 1.872 179.538 177.584 0.135 0.000 1.171 546 A CA 1.393 53.542 52.037 0.187 0.000 0.640 546 A CB -0.720 18.410 19.000 0.217 0.000 0.811 546 A HN 0.411 nan 8.150 nan 0.000 0.451 547 H N -1.508 117.645 119.070 0.138 0.000 2.482 547 H HA 0.101 4.715 4.556 0.098 0.000 0.286 547 H C 1.636 176.979 175.328 0.026 0.000 1.017 547 H CA 0.969 57.066 56.048 0.082 0.000 1.322 547 H CB 0.109 29.922 29.762 0.085 0.000 1.426 547 H HN 0.621 nan 8.280 nan 0.000 0.546 548 R N 0.000 120.589 120.500 0.148 0.000 2.786 548 R HA 0.000 4.396 4.340 0.093 0.000 0.208 548 R CA 0.000 56.116 56.100 0.027 0.000 0.921 548 R CB 0.000 30.241 30.300 -0.098 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535