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_A DATA FIRST_RESID 301 DATA SEQUENCE SKKNSLALSL TADQMVSALL DAEPPILYSE XXXXXPFSEA 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 0.000 174.580 174.600 -0.033 0.000 1.055 301 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 301 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 302 K N 1.822 122.194 120.400 -0.047 0.000 2.138 302 K HA 0.279 4.604 4.320 0.010 0.000 0.251 302 K C 0.402 176.981 176.600 -0.036 0.000 1.015 302 K CA -0.699 55.557 56.287 -0.052 0.000 0.917 302 K CB 0.512 32.962 32.500 -0.083 0.000 1.021 302 K HN 0.582 nan 8.250 nan 0.000 0.485 303 K N 1.745 122.127 120.400 -0.030 0.000 2.180 303 K HA 0.021 4.347 4.320 0.010 0.000 0.251 303 K C 0.038 176.630 176.600 -0.013 0.000 1.014 303 K CA -0.652 55.625 56.287 -0.016 0.000 0.913 303 K CB 0.105 32.598 32.500 -0.012 0.000 1.008 303 K HN 0.655 nan 8.250 nan 0.000 0.490 304 N N 0.709 119.412 118.700 0.005 0.000 2.412 304 N HA -0.119 4.627 4.740 0.010 0.000 0.254 304 N C -0.402 175.124 175.510 0.027 0.000 1.232 304 N CA 0.133 53.199 53.050 0.027 0.000 0.880 304 N CB 0.808 39.315 38.487 0.033 0.000 1.076 304 N HN 0.641 nan 8.380 nan 0.000 0.458 305 S N 2.568 118.304 115.700 0.060 0.000 2.560 305 S HA 0.043 4.519 4.470 0.010 0.000 0.284 305 S C 1.691 176.326 174.600 0.058 0.000 1.327 305 S CA -0.689 57.550 58.200 0.065 0.000 1.055 305 S CB 0.154 63.467 63.200 0.189 0.000 0.868 305 S HN 0.553 nan 8.310 nan 0.000 0.506 306 L N 4.269 125.512 121.223 0.034 0.000 2.127 306 L HA -0.116 4.230 4.340 0.010 0.000 0.211 306 L C 2.878 179.763 176.870 0.025 0.000 1.089 306 L CA 1.476 56.329 54.840 0.022 0.000 0.757 306 L CB -0.878 41.188 42.059 0.011 0.000 0.899 306 L HN 0.924 nan 8.230 nan 0.000 0.434 307 A N 0.024 122.868 122.820 0.041 0.000 2.032 307 A HA -0.186 4.140 4.320 0.010 0.000 0.221 307 A C 2.100 179.693 177.584 0.014 0.000 1.165 307 A CA 1.476 53.531 52.037 0.029 0.000 0.645 307 A CB -0.664 18.367 19.000 0.051 0.000 0.807 307 A HN 0.467 nan 8.150 nan 0.000 0.453 308 L N -0.978 120.259 121.223 0.024 0.000 2.599 308 L HA 0.050 4.396 4.340 0.010 0.000 0.230 308 L C 2.112 178.984 176.870 0.003 0.000 1.141 308 L CA 0.487 55.333 54.840 0.009 0.000 0.877 308 L CB 0.017 42.090 42.059 0.024 0.000 1.009 308 L HN 0.237 nan 8.230 nan 0.000 0.447 309 S N -0.412 115.290 115.700 0.004 0.000 2.486 309 S HA 0.213 4.689 4.470 0.010 0.000 0.220 309 S C 0.936 175.528 174.600 -0.012 0.000 1.011 309 S CA -0.243 57.955 58.200 -0.003 0.000 0.921 309 S CB 0.091 63.292 63.200 0.001 0.000 0.785 309 S HN 0.170 nan 8.310 nan 0.000 0.517 310 L N 3.041 124.256 121.223 -0.014 0.000 2.514 310 L HA 0.057 4.403 4.340 0.010 0.000 0.280 310 L C 1.202 178.050 176.870 -0.037 0.000 1.223 310 L CA -0.242 54.584 54.840 -0.023 0.000 0.864 310 L CB -0.100 41.946 42.059 -0.022 0.000 1.118 310 L HN 0.247 nan 8.230 nan 0.000 0.494 311 T N -0.429 114.095 114.554 -0.050 0.000 2.770 311 T HA 0.370 4.725 4.350 0.010 0.000 0.281 311 T C 1.201 175.839 174.700 -0.104 0.000 0.981 311 T CA -0.232 61.816 62.100 -0.085 0.000 0.955 311 T CB 1.272 70.085 68.868 -0.092 0.000 1.060 311 T HN 0.620 nan 8.240 nan 0.000 0.531 312 A N 0.242 122.954 122.820 -0.181 0.000 1.877 312 A HA -0.109 4.217 4.320 0.010 0.000 0.216 312 A C 2.112 179.647 177.584 -0.081 0.000 1.186 312 A CA 1.923 53.859 52.037 -0.169 0.000 0.620 312 A CB -1.206 17.557 19.000 -0.395 0.000 0.822 312 A HN 0.938 nan 8.150 nan 0.000 0.443 313 D N -0.720 119.619 120.400 -0.102 0.000 2.144 313 D HA -0.133 4.513 4.640 0.010 0.000 0.200 313 D C 2.140 178.435 176.300 -0.008 0.000 0.978 313 D CA 1.337 55.335 54.000 -0.003 0.000 0.833 313 D CB -0.211 40.596 40.800 0.011 0.000 0.961 313 D HN 0.619 nan 8.370 nan 0.000 0.470 314 Q N -0.760 119.023 119.800 -0.028 0.000 2.172 314 Q HA -0.110 4.236 4.340 0.010 0.000 0.200 314 Q C 2.061 178.053 176.000 -0.014 0.000 0.964 314 Q CA 0.925 56.718 55.803 -0.017 0.000 0.855 314 Q CB -0.051 28.675 28.738 -0.021 0.000 0.918 314 Q HN 0.245 nan 8.270 nan 0.000 0.444 315 M N 0.054 119.643 119.600 -0.019 0.000 2.086 315 M HA -0.140 4.345 4.480 0.010 0.000 0.261 315 M C 1.924 178.219 176.300 -0.008 0.000 1.067 315 M CA 1.345 56.635 55.300 -0.016 0.000 1.116 315 M CB -0.224 32.365 32.600 -0.020 0.000 1.348 315 M HN -0.008 nan 8.290 nan 0.000 0.407 316 V N -0.144 119.771 119.914 0.001 0.000 2.255 316 V HA -0.316 3.810 4.120 0.010 0.000 0.247 316 V C 2.307 178.406 176.094 0.008 0.000 1.051 316 V CA 2.329 64.634 62.300 0.008 0.000 1.018 316 V CB -1.028 30.811 31.823 0.027 0.000 0.641 316 V HN 0.611 nan 8.190 nan 0.000 0.445 317 S N 0.300 116.006 115.700 0.011 0.000 2.383 317 S HA -0.203 4.273 4.470 0.010 0.000 0.229 317 S C 2.166 176.772 174.600 0.011 0.000 1.030 317 S CA 1.403 59.610 58.200 0.012 0.000 1.002 317 S CB -0.584 62.622 63.200 0.011 0.000 0.829 317 S HN 0.674 nan 8.310 nan 0.000 0.467 318 A N 1.679 124.501 122.820 0.003 0.000 1.902 318 A HA 0.001 4.327 4.320 0.010 0.000 0.217 318 A C 2.147 179.736 177.584 0.008 0.000 1.181 318 A CA 1.244 53.281 52.037 -0.000 0.000 0.623 318 A CB -0.736 18.256 19.000 -0.013 0.000 0.818 318 A HN 0.468 nan 8.150 nan 0.000 0.443 319 L N -0.711 120.517 121.223 0.010 0.000 2.109 319 L HA -0.108 4.238 4.340 0.010 0.000 0.207 319 L C 2.465 179.371 176.870 0.059 0.000 1.086 319 L CA 0.713 55.576 54.840 0.039 0.000 0.760 319 L CB -0.622 41.449 42.059 0.019 0.000 0.910 319 L HN 0.317 nan 8.230 nan 0.000 0.437 320 L N -0.014 121.228 121.223 0.032 0.000 2.017 320 L HA -0.235 4.111 4.340 0.010 0.000 0.208 320 L C 2.367 179.266 176.870 0.049 0.000 1.073 320 L CA 1.466 56.325 54.840 0.033 0.000 0.745 320 L CB -0.637 41.435 42.059 0.023 0.000 0.894 320 L HN 0.302 nan 8.230 nan 0.000 0.432 321 D N 0.251 120.678 120.400 0.044 0.000 2.178 321 D HA -0.174 4.472 4.640 0.010 0.000 0.201 321 D C 2.000 178.339 176.300 0.065 0.000 0.980 321 D CA 1.310 55.337 54.000 0.044 0.000 0.842 321 D CB 0.190 41.008 40.800 0.029 0.000 0.948 321 D HN 0.260 nan 8.370 nan 0.000 0.472 322 A N 0.053 122.931 122.820 0.096 0.000 2.123 322 A HA 0.010 4.336 4.320 0.010 0.000 0.214 322 A C 0.982 178.743 177.584 0.295 0.000 1.152 322 A CA 0.084 52.220 52.037 0.164 0.000 0.728 322 A CB -0.262 18.819 19.000 0.136 0.000 0.814 322 A HN 0.072 nan 8.150 nan 0.000 0.464 323 E N 1.495 121.813 120.200 0.198 0.000 2.653 323 E HA 0.030 4.386 4.350 0.010 0.000 0.264 323 E C -2.091 174.550 176.600 0.068 0.000 0.949 323 E CA -0.926 55.529 56.400 0.091 0.000 0.953 323 E CB 0.201 29.921 29.700 0.032 0.000 0.925 323 E HN 0.365 nan 8.360 nan 0.000 0.475 324 P HA 0.217 nan 4.420 nan 0.000 0.274 324 P C -2.454 174.798 177.300 -0.080 0.000 1.246 324 P CA -1.215 61.878 63.100 -0.011 0.000 0.795 324 P CB -0.475 31.211 31.700 -0.023 0.000 1.006 325 P HA 0.233 nan 4.420 nan 0.000 0.269 325 P C 0.024 177.254 177.300 -0.117 0.000 1.209 325 P CA 0.088 63.072 63.100 -0.193 0.000 0.776 325 P CB 0.239 31.723 31.700 -0.361 0.000 0.876 326 I N 1.791 122.342 120.570 -0.031 0.000 2.575 326 I HA 0.156 4.332 4.170 0.010 0.000 0.285 326 I C 0.436 176.604 176.117 0.085 0.000 1.085 326 I CA 0.029 61.355 61.300 0.045 0.000 1.403 326 I CB 0.170 38.224 38.000 0.090 0.000 1.409 326 I HN 0.074 nan 8.210 nan 0.000 0.557 327 L N 5.529 126.837 121.223 0.141 0.000 2.323 327 L HA 0.517 4.863 4.340 0.010 0.000 0.265 327 L C -1.258 175.816 176.870 0.341 0.000 1.012 327 L CA -0.973 53.987 54.840 0.201 0.000 0.820 327 L CB 1.683 43.837 42.059 0.159 0.000 1.334 327 L HN 0.321 nan 8.230 nan 0.000 0.427 328 Y N -0.038 120.282 120.300 0.033 0.000 2.446 328 Y HA 0.366 4.922 4.550 0.010 0.000 0.338 328 Y C 0.570 176.491 175.900 0.036 0.000 1.055 328 Y CA -0.907 57.213 58.100 0.033 0.000 1.101 328 Y CB 2.216 40.692 38.460 0.027 0.000 1.221 328 Y HN 0.533 nan 8.280 nan 0.000 0.460 329 S N 2.166 117.939 115.700 0.122 0.000 2.600 329 S HA 0.105 4.581 4.470 0.010 0.000 0.265 329 S C 0.144 174.810 174.600 0.111 0.000 1.325 329 S CA -0.690 57.562 58.200 0.086 0.000 1.002 329 S CB 0.415 63.642 63.200 0.045 0.000 0.921 329 S HN 0.763 nan 8.310 nan 0.000 0.554 337 F N 0.242 120.187 119.950 -0.008 0.000 2.508 337 F HA 0.662 5.195 4.527 0.010 0.000 0.325 337 F C 0.844 176.635 175.800 -0.015 0.000 1.090 337 F CA -0.449 57.543 58.000 -0.013 0.000 0.945 337 F CB 2.114 41.104 39.000 -0.018 0.000 1.156 337 F HN 0.253 nan 8.300 nan 0.000 0.463 338 S N 0.534 116.336 115.700 0.171 0.000 2.664 338 S HA 0.335 4.811 4.470 0.010 0.000 0.304 338 S C 0.866 175.513 174.600 0.079 0.000 1.099 338 S CA -0.618 57.636 58.200 0.089 0.000 1.003 338 S CB 1.738 64.967 63.200 0.049 0.000 1.092 338 S HN 0.826 nan 8.310 nan 0.000 0.525 339 E N 1.255 121.479 120.200 0.041 0.000 2.065 339 E HA -0.261 4.094 4.350 0.010 0.000 0.201 339 E C 2.011 178.627 176.600 0.028 0.000 1.016 339 E CA 1.814 58.228 56.400 0.022 0.000 0.818 339 E CB -0.615 29.091 29.700 0.010 0.000 0.749 339 E HN 0.839 nan 8.360 nan 0.000 0.453 340 A N 0.182 123.020 122.820 0.029 0.000 2.015 340 A HA -0.130 4.196 4.320 0.010 0.000 0.219 340 A C 2.251 179.866 177.584 0.052 0.000 1.163 340 A CA 1.691 53.746 52.037 0.030 0.000 0.646 340 A CB -0.560 18.451 19.000 0.018 0.000 0.806 340 A HN 0.363 nan 8.150 nan 0.000 0.448 341 S N -1.185 114.561 115.700 0.077 0.000 2.395 341 S HA -0.092 4.384 4.470 0.010 0.000 0.225 341 S C 2.051 176.745 174.600 0.157 0.000 1.027 341 S CA 1.391 59.662 58.200 0.118 0.000 0.965 341 S CB -0.355 62.927 63.200 0.135 0.000 0.812 341 S HN 0.575 nan 8.310 nan 0.000 0.482 342 M N 0.402 120.075 119.600 0.121 0.000 2.160 342 M HA 0.079 4.565 4.480 0.010 0.000 0.264 342 M C 2.003 178.263 176.300 -0.065 0.000 1.073 342 M CA 1.368 56.651 55.300 -0.029 0.000 1.142 342 M CB -0.159 32.331 32.600 -0.184 0.000 1.358 342 M HN 0.268 nan 8.290 nan 0.000 0.422 343 M N 0.095 119.685 119.600 -0.017 0.000 2.267 343 M HA -0.097 4.389 4.480 0.010 0.000 0.263 343 M C 2.159 178.486 176.300 0.046 0.000 1.063 343 M CA 1.638 56.944 55.300 0.012 0.000 1.090 343 M CB -1.767 30.858 32.600 0.042 0.000 1.392 343 M HN 0.519 nan 8.290 nan 0.000 0.422 344 G N 0.077 108.917 108.800 0.066 0.000 2.404 344 G HA2 -0.147 3.819 3.960 0.010 0.000 0.215 344 G HA3 -0.147 3.819 3.960 0.010 0.000 0.215 344 G C 1.670 176.621 174.900 0.086 0.000 1.174 344 G CA 0.323 45.492 45.100 0.115 0.000 0.780 344 G HN 0.390 nan 8.290 nan 0.000 0.537 345 L N -0.001 121.243 121.223 0.035 0.000 2.046 345 L HA 0.018 4.364 4.340 0.010 0.000 0.208 345 L C 2.885 179.707 176.870 -0.081 0.000 1.077 345 L CA 0.644 55.479 54.840 -0.007 0.000 0.747 345 L CB -0.354 41.704 42.059 -0.001 0.000 0.896 345 L HN 0.187 nan 8.230 nan 0.000 0.432 346 L N -1.391 119.741 121.223 -0.153 0.000 2.156 346 L HA -0.144 4.202 4.340 0.010 0.000 0.208 346 L C 2.509 179.355 176.870 -0.040 0.000 1.095 346 L CA 1.093 55.818 54.840 -0.192 0.000 0.770 346 L CB -0.709 41.153 42.059 -0.329 0.000 0.914 346 L HN 0.222 nan 8.230 nan 0.000 0.439 347 T N -0.624 113.928 114.554 -0.003 0.000 2.937 347 T HA -0.102 4.254 4.350 0.010 0.000 0.260 347 T C 1.809 176.393 174.700 -0.194 0.000 1.051 347 T CA 0.896 63.014 62.100 0.030 0.000 1.141 347 T CB -0.117 68.849 68.868 0.163 0.000 0.879 347 T HN 0.314 nan 8.240 nan 0.000 0.459 348 N N 1.038 119.589 118.700 -0.248 0.000 2.216 348 N HA -0.073 4.673 4.740 0.010 0.000 0.183 348 N C 2.012 177.357 175.510 -0.275 0.000 1.017 348 N CA 0.877 53.621 53.050 -0.510 0.000 0.861 348 N CB -0.200 38.153 38.487 -0.222 0.000 0.986 348 N HN 0.284 nan 8.380 nan 0.000 0.428 349 L N 1.473 122.627 121.223 -0.115 0.000 2.056 349 L HA 0.051 4.397 4.340 0.010 0.000 0.207 349 L C 2.408 179.272 176.870 -0.010 0.000 1.078 349 L CA 1.764 56.586 54.840 -0.029 0.000 0.749 349 L CB -1.031 41.047 42.059 0.031 0.000 0.901 349 L HN 0.173 nan 8.230 nan 0.000 0.433 350 A N -0.576 122.245 122.820 0.002 0.000 1.865 350 A HA -0.314 4.012 4.320 0.010 0.000 0.217 350 A C 2.122 179.689 177.584 -0.027 0.000 1.191 350 A CA 2.044 54.117 52.037 0.061 0.000 0.623 350 A CB -1.212 17.883 19.000 0.157 0.000 0.826 350 A HN 0.591 nan 8.150 nan 0.000 0.444 351 D N -1.143 119.166 120.400 -0.152 0.000 2.104 351 D HA -0.176 4.470 4.640 0.010 0.000 0.194 351 D C 2.179 178.387 176.300 -0.154 0.000 0.994 351 D CA 1.568 55.454 54.000 -0.190 0.000 0.830 351 D CB -0.041 40.576 40.800 -0.304 0.000 0.959 351 D HN 0.435 nan 8.370 nan 0.000 0.452 352 R N 0.101 120.512 120.500 -0.150 0.000 2.081 352 R HA -0.088 4.258 4.340 0.010 0.000 0.235 352 R C 2.375 178.631 176.300 -0.072 0.000 1.131 352 R CA 1.426 57.458 56.100 -0.112 0.000 0.960 352 R CB -0.189 30.079 30.300 -0.053 0.000 0.856 352 R HN 0.373 nan 8.270 nan 0.000 0.436 353 E N 0.608 120.821 120.200 0.021 0.000 2.153 353 E HA -0.171 4.184 4.350 0.010 0.000 0.194 353 E C 2.026 178.661 176.600 0.059 0.000 0.988 353 E CA 0.839 57.297 56.400 0.097 0.000 0.811 353 E CB -0.083 29.681 29.700 0.107 0.000 0.746 353 E HN 0.311 nan 8.360 nan 0.000 0.466 354 L N 0.531 121.757 121.223 0.005 0.000 2.012 354 L HA -0.218 4.128 4.340 0.010 0.000 0.210 354 L C 2.500 179.354 176.870 -0.027 0.000 1.073 354 L CA 0.878 55.712 54.840 -0.010 0.000 0.748 354 L CB -0.537 41.455 42.059 -0.112 0.000 0.891 354 L HN 0.062 nan 8.230 nan 0.000 0.431 355 V N -0.592 119.256 119.914 -0.110 0.000 2.282 355 V HA -0.341 3.785 4.120 0.010 0.000 0.249 355 V C 2.454 178.482 176.094 -0.110 0.000 1.057 355 V CA 1.878 64.084 62.300 -0.157 0.000 1.032 355 V CB -0.828 30.826 31.823 -0.281 0.000 0.645 355 V HN 0.490 nan 8.190 nan 0.000 0.447 356 H N -1.462 117.636 119.070 0.046 0.000 2.524 356 H HA 0.021 4.583 4.556 0.010 0.000 0.282 356 H C 2.113 177.511 175.328 0.118 0.000 1.016 356 H CA 1.364 57.453 56.048 0.069 0.000 1.270 356 H CB -0.125 29.670 29.762 0.055 0.000 1.394 356 H HN 0.395 nan 8.280 nan 0.000 0.568 357 M N 0.629 120.355 119.600 0.210 0.000 2.200 357 M HA -0.091 4.395 4.480 0.010 0.000 0.265 357 M C 1.858 178.315 176.300 0.262 0.000 1.066 357 M CA 1.132 56.596 55.300 0.275 0.000 1.127 357 M CB -0.036 32.688 32.600 0.206 0.000 1.379 357 M HN 0.101 nan 8.290 nan 0.000 0.420 358 I N 0.978 121.632 120.570 0.141 0.000 2.208 358 I HA -0.352 3.824 4.170 0.010 0.000 0.245 358 I C 1.736 177.897 176.117 0.073 0.000 1.097 358 I CA 1.147 62.497 61.300 0.083 0.000 1.363 358 I CB -0.765 37.269 38.000 0.058 0.000 1.051 358 I HN 0.375 nan 8.210 nan 0.000 0.413 359 N N -0.148 118.622 118.700 0.117 0.000 2.354 359 N HA -0.188 4.558 4.740 0.010 0.000 0.179 359 N C 1.492 177.069 175.510 0.112 0.000 1.021 359 N CA 1.002 54.115 53.050 0.104 0.000 0.887 359 N CB -0.347 38.218 38.487 0.130 0.000 0.974 359 N HN 0.573 nan 8.380 nan 0.000 0.437 360 W N 2.314 123.600 121.300 -0.024 0.000 2.418 360 W HA 0.084 4.750 4.660 0.009 0.000 0.292 360 W C 2.196 178.633 176.519 -0.137 0.000 1.213 360 W CA 1.560 58.870 57.345 -0.058 0.000 1.283 360 W CB -0.296 29.136 29.460 -0.046 0.000 1.119 360 W HN 0.021 nan 8.180 nan 0.000 0.542 361 A N 1.379 123.883 122.820 -0.527 0.000 1.908 361 A HA -0.257 4.069 4.320 0.010 0.000 0.218 361 A C 1.966 179.060 177.584 -0.816 0.000 1.181 361 A CA 2.161 53.526 52.037 -1.120 0.000 0.627 361 A CB -0.844 17.506 19.000 -1.084 0.000 0.818 361 A HN 0.418 nan 8.150 nan 0.000 0.445 362 K N -0.691 119.524 120.400 -0.308 0.000 2.360 362 K HA -0.104 4.222 4.320 0.010 0.000 0.201 362 K C 1.486 178.038 176.600 -0.080 0.000 1.046 362 K CA 1.222 57.496 56.287 -0.022 0.000 0.945 362 K CB -0.112 32.416 32.500 0.045 0.000 0.750 362 K HN 0.480 nan 8.250 nan 0.000 0.464 363 R N 0.456 120.830 120.500 -0.210 0.000 2.362 363 R HA 0.135 4.481 4.340 0.010 0.000 0.227 363 R C -0.111 176.058 176.300 -0.218 0.000 0.905 363 R CA -0.171 55.838 56.100 -0.152 0.000 1.067 363 R CB 0.593 30.842 30.300 -0.085 0.000 1.078 363 R HN -0.125 nan 8.270 nan 0.000 0.516 364 V N 3.894 123.576 119.914 -0.386 0.000 2.508 364 V HA 0.130 4.256 4.120 0.010 0.000 0.281 364 V C -2.070 173.949 176.094 -0.125 0.000 1.041 364 V CA -1.885 60.205 62.300 -0.349 0.000 1.016 364 V CB 0.984 32.439 31.823 -0.614 0.000 0.984 364 V HN -0.022 nan 8.190 nan 0.000 0.478 365 P HA 0.192 nan 4.420 nan 0.000 0.261 365 P C 0.974 178.287 177.300 0.021 0.000 1.183 365 P CA 1.443 64.533 63.100 -0.016 0.000 0.761 365 P CB 0.474 32.161 31.700 -0.022 0.000 0.785 366 G N 2.778 111.628 108.800 0.084 0.000 2.258 366 G HA2 -0.369 3.597 3.960 0.010 0.000 0.233 366 G HA3 -0.369 3.597 3.960 0.010 0.000 0.233 366 G C 0.863 175.909 174.900 0.243 0.000 1.006 366 G CA 0.134 45.343 45.100 0.182 0.000 0.620 366 G HN 0.489 nan 8.290 nan 0.000 0.511 367 F N 1.394 121.347 119.950 0.005 0.000 2.216 367 F HA 0.221 4.753 4.527 0.009 0.000 0.300 367 F C 2.432 178.226 175.800 -0.011 0.000 1.085 367 F CA 2.255 60.245 58.000 -0.017 0.000 1.326 367 F CB -0.027 38.899 39.000 -0.123 0.000 1.027 367 F HN 0.113 nan 8.300 nan 0.000 0.497 368 V N -0.067 119.868 119.914 0.035 0.000 3.306 368 V HA -0.156 3.970 4.120 0.010 0.000 0.264 368 V C 1.481 177.505 176.094 -0.117 0.000 1.149 368 V CA 1.581 63.854 62.300 -0.044 0.000 1.143 368 V CB -0.507 31.341 31.823 0.042 0.000 0.767 368 V HN 0.251 nan 8.190 nan 0.000 0.476 369 D N -0.141 120.192 120.400 -0.112 0.000 2.269 369 D HA 0.032 4.678 4.640 0.010 0.000 0.208 369 D C 1.006 177.145 176.300 -0.268 0.000 0.963 369 D CA 0.441 54.324 54.000 -0.195 0.000 0.864 369 D CB 0.141 40.769 40.800 -0.286 0.000 0.936 369 D HN 0.348 nan 8.370 nan 0.000 0.505 370 L N 0.908 121.969 121.223 -0.269 0.000 2.476 370 L HA 0.099 4.445 4.340 0.010 0.000 0.255 370 L C 1.327 178.045 176.870 -0.254 0.000 1.218 370 L CA -0.391 54.285 54.840 -0.274 0.000 0.819 370 L CB 0.287 42.148 42.059 -0.330 0.000 1.119 370 L HN -0.024 nan 8.230 nan 0.000 0.485 371 T N -1.572 112.847 114.554 -0.226 0.000 2.860 371 T HA 0.107 4.463 4.350 0.010 0.000 0.299 371 T C 0.860 175.452 174.700 -0.180 0.000 1.045 371 T CA -0.647 61.355 62.100 -0.164 0.000 1.071 371 T CB 0.973 69.771 68.868 -0.116 0.000 0.985 371 T HN 0.465 nan 8.240 nan 0.000 0.537 372 L N 0.906 122.031 121.223 -0.164 0.000 2.046 372 L HA -0.078 4.268 4.340 0.010 0.000 0.208 372 L C 2.686 179.427 176.870 -0.216 0.000 1.077 372 L CA 1.823 56.533 54.840 -0.217 0.000 0.747 372 L CB -1.077 40.817 42.059 -0.274 0.000 0.896 372 L HN 0.782 nan 8.230 nan 0.000 0.432 373 H N -0.369 118.656 119.070 -0.074 0.000 2.352 373 H HA -0.146 4.415 4.556 0.010 0.000 0.299 373 H C 1.766 177.074 175.328 -0.033 0.000 1.097 373 H CA 1.795 57.816 56.048 -0.045 0.000 1.311 373 H CB -0.200 29.520 29.762 -0.071 0.000 1.377 373 H HN 0.442 nan 8.280 nan 0.000 0.504 374 D N 0.717 121.086 120.400 -0.051 0.000 2.149 374 D HA -0.093 4.553 4.640 0.010 0.000 0.201 374 D C 2.244 178.604 176.300 0.100 0.000 0.972 374 D CA 0.609 54.556 54.000 -0.088 0.000 0.835 374 D CB -0.225 40.245 40.800 -0.550 0.000 0.966 374 D HN 0.459 nan 8.370 nan 0.000 0.476 375 Q N 0.232 119.971 119.800 -0.102 0.000 2.124 375 Q HA -0.091 4.255 4.340 0.010 0.000 0.202 375 Q C 2.317 178.434 176.000 0.195 0.000 0.977 375 Q CA 0.787 56.496 55.803 -0.156 0.000 0.850 375 Q CB 0.092 28.605 28.738 -0.375 0.000 0.901 375 Q HN 0.131 nan 8.270 nan 0.000 0.429 376 V N -0.107 119.891 119.914 0.140 0.000 2.379 376 V HA -0.258 3.868 4.120 0.010 0.000 0.245 376 V C 2.063 178.308 176.094 0.251 0.000 1.044 376 V CA 2.136 64.543 62.300 0.177 0.000 1.036 376 V CB -0.536 31.361 31.823 0.122 0.000 0.664 376 V HN 0.435 nan 8.190 nan 0.000 0.453 377 H N 0.245 119.441 119.070 0.210 0.000 2.319 377 H HA -0.144 4.417 4.556 0.008 0.000 0.299 377 H C 2.052 177.524 175.328 0.240 0.000 1.092 377 H CA 2.094 58.290 56.048 0.247 0.000 1.302 377 H CB -0.250 29.725 29.762 0.355 0.000 1.373 377 H HN 0.314 nan 8.280 nan 0.000 0.497 378 L N -0.318 121.054 121.223 0.248 0.000 2.012 378 L HA -0.200 4.146 4.340 0.010 0.000 0.210 378 L C 2.643 179.612 176.870 0.166 0.000 1.073 378 L CA 1.286 56.221 54.840 0.159 0.000 0.748 378 L CB -0.583 41.671 42.059 0.324 0.000 0.891 378 L HN 0.309 nan 8.230 nan 0.000 0.431 379 L N -0.392 120.983 121.223 0.252 0.000 2.046 379 L HA -0.220 4.126 4.340 0.010 0.000 0.208 379 L C 2.603 179.646 176.870 0.289 0.000 1.077 379 L CA 1.356 56.343 54.840 0.245 0.000 0.747 379 L CB -0.440 41.757 42.059 0.230 0.000 0.896 379 L HN 0.257 nan 8.230 nan 0.000 0.432 380 E N -1.102 119.241 120.200 0.239 0.000 2.085 380 E HA -0.295 4.061 4.350 0.010 0.000 0.194 380 E C 2.310 179.153 176.600 0.405 0.000 0.994 380 E CA 1.676 58.275 56.400 0.332 0.000 0.801 380 E CB -0.265 29.556 29.700 0.201 0.000 0.743 380 E HN 0.545 nan 8.360 nan 0.000 0.453 381 C N 0.017 119.364 119.300 0.078 0.000 2.466 381 C HA 0.087 4.553 4.460 0.010 0.000 0.278 381 C C 2.610 177.668 174.990 0.112 0.000 1.288 381 C CA 1.078 60.104 59.018 0.014 0.000 1.722 381 C CB -0.631 26.960 27.740 -0.248 0.000 2.017 381 C HN 0.460 nan 8.230 nan 0.000 0.488 382 A N 0.642 123.529 122.820 0.112 0.000 2.267 382 A HA 0.123 4.449 4.320 0.010 0.000 0.213 382 A C 1.918 179.551 177.584 0.083 0.000 1.192 382 A CA 0.509 52.590 52.037 0.074 0.000 0.851 382 A CB -0.847 18.208 19.000 0.091 0.000 0.881 382 A HN 0.912 nan 8.150 nan 0.000 0.494 383 W N -0.169 121.180 121.300 0.082 0.000 2.304 383 W HA -0.278 4.387 4.660 0.008 0.000 0.315 383 W C 1.160 177.696 176.519 0.029 0.000 1.233 383 W CA 1.543 58.925 57.345 0.061 0.000 1.261 383 W CB -1.151 28.348 29.460 0.065 0.000 1.150 383 W HN 0.299 nan 8.180 nan 0.000 0.494 384 L N 2.039 122.664 121.223 -0.995 0.000 2.156 384 L HA -0.096 4.250 4.340 0.010 0.000 0.208 384 L C 2.622 179.270 176.870 -0.369 0.000 1.095 384 L CA 2.064 56.361 54.840 -0.905 0.000 0.770 384 L CB -0.821 40.437 42.059 -1.335 0.000 0.914 384 L HN 0.025 nan 8.230 nan 0.000 0.439 385 E N -0.558 119.487 120.200 -0.258 0.000 2.106 385 E HA -0.193 4.163 4.350 0.010 0.000 0.192 385 E C 2.126 178.690 176.600 -0.061 0.000 0.984 385 E CA 1.122 57.445 56.400 -0.128 0.000 0.806 385 E CB -0.071 29.585 29.700 -0.073 0.000 0.750 385 E HN 0.439 nan 8.360 nan 0.000 0.458 386 I N 1.119 121.667 120.570 -0.038 0.000 2.202 386 I HA -0.220 3.956 4.170 0.010 0.000 0.242 386 I C 2.462 178.560 176.117 -0.032 0.000 1.091 386 I CA 1.178 62.457 61.300 -0.034 0.000 1.368 386 I CB -0.942 37.050 38.000 -0.014 0.000 1.058 386 I HN 0.156 nan 8.210 nan 0.000 0.410 387 L N -0.261 120.964 121.223 0.004 0.000 2.046 387 L HA -0.192 4.154 4.340 0.010 0.000 0.208 387 L C 2.735 179.602 176.870 -0.006 0.000 1.077 387 L CA 1.308 56.165 54.840 0.029 0.000 0.747 387 L CB -0.444 41.675 42.059 0.100 0.000 0.896 387 L HN 0.191 nan 8.230 nan 0.000 0.432 388 M N -0.646 118.929 119.600 -0.041 0.000 2.132 388 M HA -0.229 4.257 4.480 0.010 0.000 0.263 388 M C 2.360 178.660 176.300 0.000 0.000 1.065 388 M CA 1.765 57.028 55.300 -0.062 0.000 1.122 388 M CB -0.195 32.344 32.600 -0.102 0.000 1.365 388 M HN 0.230 nan 8.290 nan 0.000 0.411 389 I N -0.136 120.473 120.570 0.066 0.000 2.493 389 I HA -0.147 4.029 4.170 0.010 0.000 0.254 389 I C 2.099 178.412 176.117 0.326 0.000 1.160 389 I CA 1.193 62.628 61.300 0.225 0.000 1.445 389 I CB -0.239 37.910 38.000 0.249 0.000 1.086 389 I HN 0.261 nan 8.210 nan 0.000 0.433 390 G N 0.886 109.818 108.800 0.219 0.000 2.394 390 G HA2 -0.256 3.710 3.960 0.010 0.000 0.215 390 G HA3 -0.256 3.710 3.960 0.010 0.000 0.215 390 G C 1.516 176.460 174.900 0.073 0.000 1.165 390 G CA 0.742 45.963 45.100 0.203 0.000 0.784 390 G HN 0.381 nan 8.290 nan 0.000 0.535 391 L N 1.046 122.259 121.223 -0.016 0.000 1.989 391 L HA -0.041 4.305 4.340 0.010 0.000 0.211 391 L C 2.854 179.640 176.870 -0.139 0.000 1.071 391 L CA 1.683 56.423 54.840 -0.167 0.000 0.749 391 L CB -0.852 41.017 42.059 -0.317 0.000 0.890 391 L HN 0.068 nan 8.230 nan 0.000 0.431 392 V N -0.328 119.557 119.914 -0.047 0.000 2.392 392 V HA -0.332 3.794 4.120 0.010 0.000 0.249 392 V C 2.243 178.389 176.094 0.087 0.000 1.059 392 V CA 2.203 64.508 62.300 0.008 0.000 1.051 392 V CB -0.997 30.873 31.823 0.078 0.000 0.658 392 V HN 0.787 nan 8.190 nan 0.000 0.455 393 W N 1.243 122.491 121.300 -0.086 0.000 2.333 393 W HA -0.221 4.445 4.660 0.009 0.000 0.316 393 W C 2.576 178.944 176.519 -0.252 0.000 1.215 393 W CA 1.897 59.063 57.345 -0.298 0.000 1.278 393 W CB -0.322 28.578 29.460 -0.933 0.000 1.154 393 W HN 0.172 nan 8.180 nan 0.000 0.486 394 R N 0.063 120.413 120.500 -0.251 0.000 2.120 394 R HA -0.100 4.246 4.340 0.010 0.000 0.234 394 R C 2.238 178.416 176.300 -0.204 0.000 1.123 394 R CA 1.754 57.702 56.100 -0.253 0.000 0.975 394 R CB -0.545 29.687 30.300 -0.114 0.000 0.866 394 R HN 0.035 nan 8.270 nan 0.000 0.446 395 S N 0.576 116.167 115.700 -0.182 0.000 2.593 395 S HA 0.077 4.553 4.470 0.010 0.000 0.217 395 S C 1.663 176.195 174.600 -0.114 0.000 0.966 395 S CA 0.211 58.350 58.200 -0.102 0.000 0.914 395 S CB 0.132 63.225 63.200 -0.178 0.000 0.776 395 S HN 0.237 nan 8.310 nan 0.000 0.523 396 M N 1.615 121.078 119.600 -0.228 0.000 2.144 396 M HA -0.202 4.284 4.480 0.010 0.000 0.260 396 M C 1.869 178.032 176.300 -0.229 0.000 1.067 396 M CA 1.600 56.766 55.300 -0.223 0.000 1.095 396 M CB -0.678 31.739 32.600 -0.305 0.000 1.365 396 M HN 0.407 nan 8.290 nan 0.000 0.406 397 E N -0.278 119.735 120.200 -0.313 0.000 2.403 397 E HA -0.002 4.354 4.350 0.010 0.000 0.188 397 E C -0.232 176.033 176.600 -0.559 0.000 1.056 397 E CA 0.047 56.206 56.400 -0.401 0.000 0.892 397 E CB -0.075 29.349 29.700 -0.461 0.000 1.049 397 E HN 0.537 nan 8.360 nan 0.000 0.465 398 H N 1.269 120.254 119.070 -0.141 0.000 2.380 398 H HA 0.264 4.826 4.556 0.010 0.000 0.231 398 H C -2.559 172.711 175.328 -0.097 0.000 1.415 398 H CA -2.165 53.817 56.048 -0.111 0.000 1.433 398 H CB 0.781 30.473 29.762 -0.117 0.000 1.544 398 H HN 0.162 nan 8.280 nan 0.000 0.503 399 P HA -0.034 nan 4.420 nan 0.000 0.261 399 P C 1.260 178.558 177.300 -0.003 0.000 1.183 399 P CA 1.419 64.504 63.100 -0.025 0.000 0.761 399 P CB 0.549 32.227 31.700 -0.036 0.000 0.785 400 G N 2.234 111.029 108.800 -0.009 0.000 2.205 400 G HA2 -0.261 3.705 3.960 0.010 0.000 0.261 400 G HA3 -0.261 3.705 3.960 0.010 0.000 0.261 400 G C 0.004 174.906 174.900 0.004 0.000 0.980 400 G CA 0.185 45.287 45.100 0.003 0.000 0.632 400 G HN 0.568 nan 8.290 nan 0.000 0.533 401 K N -0.622 119.771 120.400 -0.012 0.000 2.350 401 K HA 0.824 5.150 4.320 0.010 0.000 0.241 401 K C -0.663 175.856 176.600 -0.136 0.000 0.994 401 K CA -0.982 55.279 56.287 -0.042 0.000 0.839 401 K CB 2.081 34.569 32.500 -0.020 0.000 1.244 401 K HN 0.079 nan 8.250 nan 0.000 0.443 402 L N 2.422 123.516 121.223 -0.216 0.000 2.342 402 L HA 0.312 4.658 4.340 0.010 0.000 0.276 402 L C -0.986 175.687 176.870 -0.329 0.000 0.997 402 L CA -0.907 53.694 54.840 -0.398 0.000 0.838 402 L CB 1.381 43.002 42.059 -0.730 0.000 1.224 402 L HN 0.368 nan 8.230 nan 0.000 0.416 403 L N 3.380 124.393 121.223 -0.351 0.000 2.404 403 L HA 0.222 4.567 4.340 0.010 0.000 0.277 403 L C 0.577 177.301 176.870 -0.243 0.000 1.184 403 L CA 0.547 55.211 54.840 -0.294 0.000 1.013 403 L CB -0.190 41.666 42.059 -0.338 0.000 1.318 403 L HN 0.409 nan 8.230 nan 0.000 0.435 404 F N 2.632 122.471 119.950 -0.185 0.000 2.216 404 F HA 0.099 4.631 4.527 0.009 0.000 0.300 404 F C 1.423 177.154 175.800 -0.117 0.000 1.085 404 F CA 1.064 58.983 58.000 -0.135 0.000 1.326 404 F CB -0.069 38.860 39.000 -0.118 0.000 1.027 404 F HN 0.573 nan 8.300 nan 0.000 0.497 405 A N -1.891 120.929 122.820 0.000 0.000 2.601 405 A HA 0.481 4.807 4.320 0.010 0.000 0.291 405 A C -2.103 175.335 177.584 -0.243 0.000 1.075 405 A CA -1.068 50.903 52.037 -0.111 0.000 0.671 405 A CB 0.258 19.201 19.000 -0.095 0.000 1.277 405 A HN -0.170 nan 8.150 nan 0.000 0.417 406 P HA -0.160 nan 4.420 nan 0.000 0.216 406 P C 0.704 177.758 177.300 -0.411 0.000 1.150 406 P CA 1.996 64.845 63.100 -0.418 0.000 0.843 406 P CB 0.042 31.431 31.700 -0.517 0.000 0.787 407 N N -1.003 117.384 118.700 -0.521 0.000 2.279 407 N HA 0.092 4.838 4.740 0.010 0.000 0.226 407 N C -0.189 175.250 175.510 -0.119 0.000 1.126 407 N CA -0.033 52.859 53.050 -0.263 0.000 0.846 407 N CB -0.240 38.123 38.487 -0.208 0.000 1.050 407 N HN 0.083 nan 8.380 nan 0.000 0.502 408 L N 0.456 121.613 121.223 -0.110 0.000 2.457 408 L HA 0.455 4.801 4.340 0.010 0.000 0.259 408 L C -1.759 175.106 176.870 -0.008 0.000 1.377 408 L CA -0.714 54.118 54.840 -0.014 0.000 0.887 408 L CB 0.914 42.980 42.059 0.011 0.000 1.085 408 L HN 0.051 nan 8.230 nan 0.000 0.509 409 L N 3.466 124.665 121.223 -0.040 0.000 2.262 409 L HA 0.573 4.919 4.340 0.010 0.000 0.288 409 L C -1.086 175.788 176.870 0.006 0.000 1.035 409 L CA 0.025 54.816 54.840 -0.080 0.000 0.820 409 L CB 0.858 42.811 42.059 -0.175 0.000 1.204 409 L HN 0.417 nan 8.230 nan 0.000 0.424 410 L N 4.263 125.517 121.223 0.052 0.000 2.325 410 L HA 0.427 4.773 4.340 0.010 0.000 0.279 410 L C 0.193 177.127 176.870 0.108 0.000 1.054 410 L CA -0.605 54.294 54.840 0.099 0.000 0.804 410 L CB 1.276 43.453 42.059 0.197 0.000 1.200 410 L HN 0.556 nan 8.230 nan 0.000 0.436 411 D N 1.776 122.251 120.400 0.125 0.000 2.313 411 D HA 0.041 4.687 4.640 0.010 0.000 0.247 411 D C 0.868 177.286 176.300 0.197 0.000 1.094 411 D CA -0.315 53.754 54.000 0.115 0.000 0.925 411 D CB 1.648 42.502 40.800 0.089 0.000 1.188 411 D HN 0.471 nan 8.370 nan 0.000 0.430 412 R N 2.630 123.233 120.500 0.172 0.000 2.112 412 R HA -0.194 4.151 4.340 0.010 0.000 0.242 412 R C 1.110 177.500 176.300 0.150 0.000 1.137 412 R CA 1.559 57.802 56.100 0.238 0.000 0.944 412 R CB -0.513 29.871 30.300 0.139 0.000 0.857 412 R HN 0.527 nan 8.270 nan 0.000 0.435 413 N N 1.301 120.047 118.700 0.077 0.000 2.258 413 N HA -0.189 4.557 4.740 0.010 0.000 0.187 413 N C 1.732 177.239 175.510 -0.005 0.000 1.012 413 N CA 1.298 54.363 53.050 0.025 0.000 0.870 413 N CB -0.299 38.205 38.487 0.028 0.000 0.977 413 N HN 0.517 nan 8.380 nan 0.000 0.434 414 Q N -0.090 119.726 119.800 0.027 0.000 2.437 414 Q HA -0.003 4.343 4.340 0.010 0.000 0.210 414 Q C 2.030 177.911 176.000 -0.198 0.000 0.972 414 Q CA 0.879 56.668 55.803 -0.023 0.000 0.903 414 Q CB -0.160 28.593 28.738 0.024 0.000 0.967 414 Q HN 0.416 nan 8.270 nan 0.000 0.486 415 G N 1.572 110.140 108.800 -0.388 0.000 2.421 415 G HA2 -0.199 3.767 3.960 0.010 0.000 0.217 415 G HA3 -0.199 3.767 3.960 0.010 0.000 0.217 415 G C 1.278 175.891 174.900 -0.479 0.000 1.143 415 G CA 0.150 44.672 45.100 -0.964 0.000 0.784 415 G HN 0.192 nan 8.290 nan 0.000 0.541 416 K N -0.063 120.186 120.400 -0.251 0.000 2.360 416 K HA -0.045 4.281 4.320 0.010 0.000 0.201 416 K C 2.116 178.649 176.600 -0.111 0.000 1.046 416 K CA 0.628 56.828 56.287 -0.145 0.000 0.945 416 K CB -0.300 32.153 32.500 -0.078 0.000 0.750 416 K HN 0.310 nan 8.250 nan 0.000 0.464 417 C N 1.135 120.366 119.300 -0.115 0.000 2.449 417 C HA 0.026 4.492 4.460 0.010 0.000 0.283 417 C C 1.036 175.988 174.990 -0.063 0.000 1.453 417 C CA -0.074 58.908 59.018 -0.061 0.000 1.779 417 C CB -0.699 27.022 27.740 -0.030 0.000 1.779 417 C HN 0.026 nan 8.230 nan 0.000 0.546 418 V N 0.955 120.806 119.914 -0.106 0.000 2.487 418 V HA 0.272 4.398 4.120 0.010 0.000 0.298 418 V C -0.245 175.838 176.094 -0.018 0.000 1.028 418 V CA -0.601 61.667 62.300 -0.054 0.000 0.860 418 V CB 1.794 33.583 31.823 -0.057 0.000 0.991 418 V HN 0.223 nan 8.190 nan 0.000 0.427 419 E N 3.528 123.751 120.200 0.038 0.000 2.406 419 E HA 0.370 4.726 4.350 0.010 0.000 0.258 419 E C 1.214 177.911 176.600 0.162 0.000 1.043 419 E CA 1.391 57.826 56.400 0.057 0.000 0.929 419 E CB 0.063 29.783 29.700 0.033 0.000 0.969 419 E HN 1.058 nan 8.360 nan 0.000 0.462 420 G N 4.277 113.123 108.800 0.076 0.000 2.253 420 G HA2 -0.402 3.564 3.960 0.010 0.000 0.251 420 G HA3 -0.402 3.564 3.960 0.010 0.000 0.251 420 G C 0.876 175.707 174.900 -0.116 0.000 0.998 420 G CA 0.511 45.659 45.100 0.081 0.000 0.621 420 G HN 0.588 nan 8.290 nan 0.000 0.524 421 M N 1.329 120.787 119.600 -0.236 0.000 2.159 421 M HA 0.082 4.568 4.480 0.010 0.000 0.263 421 M C 2.662 178.755 176.300 -0.344 0.000 1.063 421 M CA 2.464 57.510 55.300 -0.424 0.000 1.110 421 M CB -0.353 31.952 32.600 -0.493 0.000 1.374 421 M HN 0.552 nan 8.290 nan 0.000 0.411 422 V N -0.425 119.322 119.914 -0.279 0.000 2.282 422 V HA -0.308 3.818 4.120 0.010 0.000 0.249 422 V C 1.987 178.063 176.094 -0.029 0.000 1.057 422 V CA 2.315 64.510 62.300 -0.174 0.000 1.032 422 V CB -1.637 30.127 31.823 -0.099 0.000 0.645 422 V HN 0.451 nan 8.190 nan 0.000 0.447 423 E N 0.740 120.921 120.200 -0.032 0.000 2.077 423 E HA -0.151 4.205 4.350 0.010 0.000 0.193 423 E C 2.183 178.805 176.600 0.036 0.000 0.989 423 E CA 1.577 57.985 56.400 0.012 0.000 0.800 423 E CB -0.374 29.330 29.700 0.007 0.000 0.746 423 E HN 0.517 nan 8.360 nan 0.000 0.452 424 I N 0.295 120.871 120.570 0.009 0.000 2.142 424 I HA -0.230 3.945 4.170 0.010 0.000 0.240 424 I C 2.061 178.279 176.117 0.167 0.000 1.078 424 I CA 1.338 62.664 61.300 0.042 0.000 1.343 424 I CB -1.032 36.965 38.000 -0.005 0.000 1.046 424 I HN 0.054 nan 8.210 nan 0.000 0.405 425 F N 1.857 121.774 119.950 -0.054 0.000 2.120 425 F HA -0.239 4.294 4.527 0.009 0.000 0.300 425 F C 2.497 178.281 175.800 -0.027 0.000 1.095 425 F CA 1.319 59.301 58.000 -0.030 0.000 1.249 425 F CB -0.998 37.994 39.000 -0.013 0.000 0.995 425 F HN 0.198 nan 8.300 nan 0.000 0.480 426 D N -0.363 120.145 120.400 0.179 0.000 2.117 426 D HA -0.174 4.472 4.640 0.010 0.000 0.197 426 D C 2.414 178.761 176.300 0.078 0.000 0.987 426 D CA 1.324 55.383 54.000 0.098 0.000 0.829 426 D CB -0.304 40.542 40.800 0.076 0.000 0.961 426 D HN 0.279 nan 8.370 nan 0.000 0.460 427 M N 0.058 119.719 119.600 0.101 0.000 2.099 427 M HA -0.099 4.387 4.480 0.010 0.000 0.262 427 M C 2.472 178.835 176.300 0.106 0.000 1.067 427 M CA 1.012 56.416 55.300 0.173 0.000 1.124 427 M CB -0.448 32.255 32.600 0.172 0.000 1.353 427 M HN -0.046 nan 8.290 nan 0.000 0.410 428 L N 0.458 121.680 121.223 -0.003 0.000 2.043 428 L HA -0.228 4.118 4.340 0.010 0.000 0.212 428 L C 2.461 179.272 176.870 -0.098 0.000 1.075 428 L CA 1.321 56.104 54.840 -0.095 0.000 0.752 428 L CB -0.671 41.266 42.059 -0.204 0.000 0.891 428 L HN 0.300 nan 8.230 nan 0.000 0.432 429 L N -0.954 120.226 121.223 -0.072 0.000 2.093 429 L HA -0.187 4.159 4.340 0.010 0.000 0.208 429 L C 2.803 179.640 176.870 -0.056 0.000 1.085 429 L CA 1.050 55.847 54.840 -0.071 0.000 0.755 429 L CB -0.629 41.409 42.059 -0.034 0.000 0.904 429 L HN 0.261 nan 8.230 nan 0.000 0.435 430 A N -0.412 122.392 122.820 -0.026 0.000 1.902 430 A HA -0.190 4.136 4.320 0.010 0.000 0.217 430 A C 2.343 179.870 177.584 -0.096 0.000 1.181 430 A CA 2.238 54.245 52.037 -0.050 0.000 0.623 430 A CB -0.879 18.095 19.000 -0.043 0.000 0.818 430 A HN 0.394 nan 8.150 nan 0.000 0.443 431 T N -0.486 114.028 114.554 -0.066 0.000 2.684 431 T HA -0.156 4.199 4.350 0.010 0.000 0.267 431 T C 2.223 176.738 174.700 -0.310 0.000 1.036 431 T CA 1.694 63.673 62.100 -0.201 0.000 1.148 431 T CB -0.471 68.303 68.868 -0.157 0.000 0.863 431 T HN 0.463 nan 8.240 nan 0.000 0.436 432 S N 0.833 116.428 115.700 -0.174 0.000 2.387 432 S HA -0.152 4.324 4.470 0.010 0.000 0.230 432 S C 2.291 176.851 174.600 -0.067 0.000 1.035 432 S CA 1.629 59.767 58.200 -0.104 0.000 1.014 432 S CB -0.458 62.684 63.200 -0.097 0.000 0.836 432 S HN 0.542 nan 8.310 nan 0.000 0.466 433 S N 0.897 116.552 115.700 -0.076 0.000 2.395 433 S HA 0.009 4.485 4.470 0.010 0.000 0.225 433 S C 1.814 176.397 174.600 -0.028 0.000 1.027 433 S CA 0.957 59.128 58.200 -0.047 0.000 0.965 433 S CB -0.366 62.805 63.200 -0.048 0.000 0.812 433 S HN 0.487 nan 8.310 nan 0.000 0.482 434 R N 1.501 121.958 120.500 -0.071 0.000 2.096 434 R HA 0.007 4.353 4.340 0.010 0.000 0.235 434 R C 1.497 177.858 176.300 0.101 0.000 1.127 434 R CA 1.459 57.536 56.100 -0.039 0.000 0.968 434 R CB -0.986 29.239 30.300 -0.125 0.000 0.861 434 R HN 0.311 nan 8.270 nan 0.000 0.440 435 F N 0.528 120.489 119.950 0.017 0.000 2.293 435 F HA 0.072 4.605 4.527 0.010 0.000 0.300 435 F C 2.347 178.144 175.800 -0.004 0.000 1.086 435 F CA 0.953 58.974 58.000 0.034 0.000 1.375 435 F CB -0.627 38.413 39.000 0.067 0.000 1.045 435 F HN 0.112 nan 8.300 nan 0.000 0.516 436 R N 0.055 120.636 120.500 0.136 0.000 2.073 436 R HA -0.117 4.229 4.340 0.010 0.000 0.229 436 R C 2.167 178.489 176.300 0.036 0.000 1.120 436 R CA 1.137 57.257 56.100 0.032 0.000 0.967 436 R CB -0.113 30.174 30.300 -0.022 0.000 0.862 436 R HN 0.215 nan 8.270 nan 0.000 0.436 437 M N -0.207 119.420 119.600 0.046 0.000 2.149 437 M HA -0.188 4.298 4.480 0.010 0.000 0.261 437 M C 2.074 178.404 176.300 0.051 0.000 1.064 437 M CA 1.785 57.105 55.300 0.033 0.000 1.102 437 M CB -0.257 32.356 32.600 0.022 0.000 1.369 437 M HN 0.151 nan 8.290 nan 0.000 0.408 438 M N -0.522 119.135 119.600 0.093 0.000 2.595 438 M HA 0.037 4.523 4.480 0.010 0.000 0.248 438 M C 0.252 176.592 176.300 0.065 0.000 1.119 438 M CA 0.325 55.678 55.300 0.088 0.000 1.079 438 M CB -0.477 32.205 32.600 0.137 0.000 1.472 438 M HN 0.413 nan 8.290 nan 0.000 0.501 439 N N 2.111 120.844 118.700 0.056 0.000 2.727 439 N HA -0.160 4.586 4.740 0.010 0.000 0.251 439 N C -0.788 174.753 175.510 0.052 0.000 1.040 439 N CA -0.352 52.718 53.050 0.032 0.000 0.712 439 N CB -0.430 38.067 38.487 0.017 0.000 0.912 439 N HN 0.187 nan 8.380 nan 0.000 0.545 440 L N 1.793 123.056 121.223 0.068 0.000 2.559 440 L HA 0.069 4.415 4.340 0.010 0.000 0.274 440 L C 0.302 177.288 176.870 0.193 0.000 1.205 440 L CA 0.830 55.708 54.840 0.062 0.000 0.907 440 L CB 0.860 42.874 42.059 -0.075 0.000 1.153 440 L HN 0.185 nan 8.230 nan 0.000 0.490 441 Q N 3.601 123.483 119.800 0.137 0.000 2.227 441 Q HA 0.305 4.651 4.340 0.010 0.000 0.245 441 Q C 1.080 177.132 176.000 0.087 0.000 0.926 441 Q CA 0.380 56.288 55.803 0.175 0.000 0.895 441 Q CB 1.214 30.000 28.738 0.080 0.000 1.230 441 Q HN 0.866 nan 8.270 nan 0.000 0.450 442 G N 1.508 110.345 108.800 0.061 0.000 2.442 442 G HA2 -0.280 3.686 3.960 0.010 0.000 0.219 442 G HA3 -0.280 3.686 3.960 0.010 0.000 0.219 442 G C 0.942 175.744 174.900 -0.164 0.000 1.141 442 G CA 0.742 45.654 45.100 -0.313 0.000 0.763 442 G HN 0.533 nan 8.290 nan 0.000 0.554 443 E N 0.498 120.662 120.200 -0.060 0.000 2.150 443 E HA -0.002 4.354 4.350 0.010 0.000 0.193 443 E C 2.400 178.956 176.600 -0.074 0.000 0.985 443 E CA 0.971 57.341 56.400 -0.050 0.000 0.814 443 E CB -0.062 29.632 29.700 -0.010 0.000 0.752 443 E HN 0.608 nan 8.360 nan 0.000 0.466 444 E N -0.466 119.693 120.200 -0.068 0.000 2.076 444 E HA -0.097 4.259 4.350 0.010 0.000 0.190 444 E C 1.708 178.225 176.600 -0.138 0.000 0.979 444 E CA 0.463 56.819 56.400 -0.073 0.000 0.807 444 E CB -0.175 29.500 29.700 -0.042 0.000 0.761 444 E HN 0.234 nan 8.360 nan 0.000 0.454 445 F N 1.505 121.241 119.950 -0.358 0.000 2.091 445 F HA -0.239 4.294 4.527 0.010 0.000 0.299 445 F C 2.064 177.657 175.800 -0.345 0.000 1.103 445 F CA 1.132 58.844 58.000 -0.479 0.000 1.228 445 F CB -0.452 37.948 39.000 -1.000 0.000 0.984 445 F HN -0.201 nan 8.300 nan 0.000 0.477 446 V N -0.581 118.937 119.914 -0.660 0.000 2.427 446 V HA -0.300 3.826 4.120 0.010 0.000 0.248 446 V C 2.603 178.503 176.094 -0.323 0.000 1.051 446 V CA 1.874 63.832 62.300 -0.570 0.000 1.048 446 V CB -0.685 30.981 31.823 -0.263 0.000 0.666 446 V HN 0.652 nan 8.190 nan 0.000 0.456 447 C N -0.428 118.742 119.300 -0.217 0.000 2.429 447 C HA -0.100 4.366 4.460 0.010 0.000 0.277 447 C C 2.528 177.443 174.990 -0.125 0.000 1.262 447 C CA 0.820 59.766 59.018 -0.120 0.000 1.733 447 C CB -1.039 26.659 27.740 -0.071 0.000 2.010 447 C HN 0.522 nan 8.230 nan 0.000 0.483 448 L N 0.677 121.791 121.223 -0.181 0.000 2.056 448 L HA -0.137 4.209 4.340 0.010 0.000 0.207 448 L C 2.635 179.421 176.870 -0.141 0.000 1.078 448 L CA 1.469 56.237 54.840 -0.120 0.000 0.749 448 L CB -0.730 41.284 42.059 -0.074 0.000 0.901 448 L HN 0.349 nan 8.230 nan 0.000 0.433 449 K N -0.113 120.085 120.400 -0.336 0.000 2.147 449 K HA -0.147 4.179 4.320 0.010 0.000 0.205 449 K C 2.156 178.794 176.600 0.064 0.000 1.049 449 K CA 1.488 57.633 56.287 -0.237 0.000 0.936 449 K CB 0.073 32.216 32.500 -0.594 0.000 0.722 449 K HN 0.122 nan 8.250 nan 0.000 0.446 450 S N 0.515 116.274 115.700 0.098 0.000 2.436 450 S HA 0.053 4.529 4.470 0.010 0.000 0.228 450 S C 1.692 176.311 174.600 0.032 0.000 1.014 450 S CA 0.465 58.731 58.200 0.110 0.000 0.950 450 S CB -0.013 63.199 63.200 0.020 0.000 0.784 450 S HN 0.248 nan 8.310 nan 0.000 0.504 451 I N 1.150 121.727 120.570 0.010 0.000 2.315 451 I HA -0.135 4.041 4.170 0.010 0.000 0.248 451 I C 1.865 177.996 176.117 0.023 0.000 1.117 451 I CA 1.001 62.307 61.300 0.010 0.000 1.404 451 I CB -0.219 37.788 38.000 0.011 0.000 1.071 451 I HN 0.258 nan 8.210 nan 0.000 0.419 452 I N 0.049 120.641 120.570 0.036 0.000 2.179 452 I HA -0.307 3.869 4.170 0.010 0.000 0.242 452 I C 2.494 178.644 176.117 0.055 0.000 1.088 452 I CA 1.229 62.555 61.300 0.043 0.000 1.357 452 I CB -0.290 37.736 38.000 0.044 0.000 1.051 452 I HN 0.229 nan 8.210 nan 0.000 0.409 453 L N 0.588 121.871 121.223 0.101 0.000 2.079 453 L HA -0.196 4.150 4.340 0.010 0.000 0.210 453 L C 2.163 179.074 176.870 0.069 0.000 1.081 453 L CA 1.946 56.845 54.840 0.098 0.000 0.752 453 L CB -0.345 41.745 42.059 0.052 0.000 0.896 453 L HN 0.152 nan 8.230 nan 0.000 0.433 454 L N -1.034 120.212 121.223 0.038 0.000 2.249 454 L HA -0.018 4.327 4.340 0.010 0.000 0.207 454 L C 2.132 178.961 176.870 -0.067 0.000 1.090 454 L CA 1.058 55.909 54.840 0.018 0.000 0.802 454 L CB -0.418 41.638 42.059 -0.006 0.000 0.947 454 L HN 0.392 nan 8.230 nan 0.000 0.453 455 N N -0.709 117.954 118.700 -0.062 0.000 2.336 455 N HA -0.107 4.639 4.740 0.010 0.000 0.177 455 N C 1.853 177.279 175.510 -0.141 0.000 1.018 455 N CA 0.895 53.879 53.050 -0.110 0.000 0.878 455 N CB 0.219 38.690 38.487 -0.026 0.000 0.997 455 N HN -0.043 nan 8.380 nan 0.000 0.433 456 S N -1.215 114.437 115.700 -0.079 0.000 2.400 456 S HA -0.029 4.447 4.470 0.010 0.000 0.232 456 S C 1.569 176.090 174.600 -0.132 0.000 1.025 456 S CA 1.288 59.447 58.200 -0.069 0.000 0.993 456 S CB -0.413 62.770 63.200 -0.029 0.000 0.808 456 S HN 0.620 nan 8.310 nan 0.000 0.478 457 G N -0.315 108.361 108.800 -0.208 0.000 3.159 457 G HA2 0.126 4.092 3.960 0.010 0.000 0.232 457 G HA3 0.126 4.092 3.960 0.010 0.000 0.232 457 G C 1.070 175.714 174.900 -0.427 0.000 1.116 457 G CA -0.070 44.861 45.100 -0.282 0.000 0.767 457 G HN 0.345 nan 8.290 nan 0.000 0.547 458 V N 0.168 119.723 119.914 -0.598 0.000 2.568 458 V HA -0.107 4.019 4.120 0.010 0.000 0.253 458 V C 1.584 177.183 176.094 -0.824 0.000 1.072 458 V CA 1.362 63.134 62.300 -0.879 0.000 1.084 458 V CB -0.373 30.984 31.823 -0.776 0.000 0.676 458 V HN 0.499 nan 8.190 nan 0.000 0.469 459 Y N -0.192 120.010 120.300 -0.164 0.000 2.524 459 Y HA 0.251 4.806 4.550 0.009 0.000 0.266 459 Y C 1.617 177.487 175.900 -0.049 0.000 1.180 459 Y CA 0.364 58.423 58.100 -0.069 0.000 1.244 459 Y CB -0.135 38.323 38.460 -0.004 0.000 1.125 459 Y HN 0.393 nan 8.280 nan 0.000 0.524 460 T N -3.539 111.028 114.554 0.022 0.000 3.296 460 T HA 0.262 4.617 4.350 0.010 0.000 0.285 460 T C -0.150 174.481 174.700 -0.115 0.000 1.014 460 T CA -0.288 61.851 62.100 0.064 0.000 0.920 460 T CB -0.729 68.250 68.868 0.185 0.000 1.143 460 T HN -0.201 nan 8.240 nan 0.000 0.522 461 F N 1.762 121.626 119.950 -0.144 0.000 2.602 461 F HA 0.379 4.912 4.527 0.009 0.000 0.367 461 F C 1.877 177.537 175.800 -0.233 0.000 1.126 461 F CA -1.039 56.757 58.000 -0.341 0.000 1.321 461 F CB 0.292 39.196 39.000 -0.161 0.000 1.094 461 F HN 0.213 nan 8.300 nan 0.000 0.594 462 L N 2.024 123.221 121.223 -0.044 0.000 2.711 462 L HA 0.265 4.611 4.340 0.010 0.000 0.242 462 L C 0.748 177.609 176.870 -0.014 0.000 1.153 462 L CA 1.218 56.038 54.840 -0.034 0.000 0.898 462 L CB -1.354 40.675 42.059 -0.050 0.000 1.044 462 L HN 0.569 nan 8.230 nan 0.000 0.437 463 S N -2.715 112.990 115.700 0.009 0.000 2.651 463 S HA 0.630 5.106 4.470 0.010 0.000 0.279 463 S C 0.295 174.912 174.600 0.028 0.000 1.148 463 S CA 0.384 58.582 58.200 -0.002 0.000 0.837 463 S CB 1.893 65.065 63.200 -0.047 0.000 1.138 463 S HN 0.315 nan 8.310 nan 0.000 0.478 464 S N 1.282 116.989 115.700 0.013 0.000 2.952 464 S HA 0.308 4.784 4.470 0.010 0.000 0.251 464 S C 0.185 174.790 174.600 0.009 0.000 1.021 464 S CA 0.018 58.232 58.200 0.023 0.000 1.067 464 S CB -0.495 62.718 63.200 0.022 0.000 1.002 464 S HN 0.967 nan 8.310 nan 0.000 0.574 465 T N -0.256 114.292 114.554 -0.009 0.000 2.828 465 T HA 0.371 4.727 4.350 0.010 0.000 0.290 465 T C 1.645 176.339 174.700 -0.010 0.000 1.019 465 T CA -0.690 61.400 62.100 -0.017 0.000 1.031 465 T CB 0.407 69.252 68.868 -0.039 0.000 1.001 465 T HN 0.124 nan 8.240 nan 0.000 0.531 466 L N 0.096 121.313 121.223 -0.011 0.000 2.043 466 L HA -0.132 4.214 4.340 0.010 0.000 0.212 466 L C 2.798 179.659 176.870 -0.015 0.000 1.075 466 L CA 1.896 56.733 54.840 -0.006 0.000 0.752 466 L CB -0.784 41.270 42.059 -0.008 0.000 0.891 466 L HN 0.757 nan 8.230 nan 0.000 0.432 467 K N 0.678 121.057 120.400 -0.035 0.000 2.032 467 K HA -0.140 4.186 4.320 0.010 0.000 0.209 467 K C 2.130 178.689 176.600 -0.067 0.000 1.048 467 K CA 2.038 58.291 56.287 -0.057 0.000 0.927 467 K CB -0.346 32.109 32.500 -0.074 0.000 0.712 467 K HN 0.233 nan 8.250 nan 0.000 0.441 468 S N 0.765 116.424 115.700 -0.069 0.000 2.383 468 S HA -0.141 4.335 4.470 0.010 0.000 0.229 468 S C 1.983 176.601 174.600 0.030 0.000 1.030 468 S CA 1.475 59.638 58.200 -0.061 0.000 1.002 468 S CB -0.457 62.732 63.200 -0.019 0.000 0.829 468 S HN 0.227 nan 8.310 nan 0.000 0.467 469 L N 1.308 122.555 121.223 0.040 0.000 2.093 469 L HA -0.075 4.271 4.340 0.010 0.000 0.208 469 L C 2.792 179.704 176.870 0.070 0.000 1.085 469 L CA 1.334 56.219 54.840 0.075 0.000 0.755 469 L CB -0.463 41.633 42.059 0.061 0.000 0.904 469 L HN 0.333 nan 8.230 nan 0.000 0.435 470 E N -0.003 120.216 120.200 0.031 0.000 2.031 470 E HA -0.231 4.125 4.350 0.010 0.000 0.193 470 E C 2.098 178.721 176.600 0.038 0.000 0.994 470 E CA 1.262 57.676 56.400 0.023 0.000 0.800 470 E CB 0.116 29.806 29.700 -0.016 0.000 0.752 470 E HN 0.425 nan 8.360 nan 0.000 0.447 471 E N 0.697 120.897 120.200 0.000 0.000 2.058 471 E HA -0.216 4.140 4.350 0.010 0.000 0.194 471 E C 2.088 178.767 176.600 0.131 0.000 0.997 471 E CA 1.117 57.528 56.400 0.019 0.000 0.801 471 E CB -0.193 29.433 29.700 -0.123 0.000 0.746 471 E HN 0.275 nan 8.360 nan 0.000 0.450 472 K N 0.619 121.112 120.400 0.154 0.000 2.063 472 K HA -0.190 4.136 4.320 0.010 0.000 0.208 472 K C 1.990 178.617 176.600 0.046 0.000 1.048 472 K CA 1.573 57.927 56.287 0.111 0.000 0.928 472 K CB -0.207 32.410 32.500 0.195 0.000 0.713 472 K HN 0.088 nan 8.250 nan 0.000 0.442 473 D N 0.165 120.655 120.400 0.150 0.000 2.178 473 D HA -0.192 4.454 4.640 0.010 0.000 0.202 473 D C 1.933 178.317 176.300 0.139 0.000 0.974 473 D CA 1.090 55.198 54.000 0.180 0.000 0.841 473 D CB 0.098 40.985 40.800 0.144 0.000 0.953 473 D HN 0.299 nan 8.370 nan 0.000 0.478 474 H N -0.377 118.707 119.070 0.024 0.000 2.395 474 H HA 0.060 4.621 4.556 0.009 0.000 0.299 474 H C 1.918 177.240 175.328 -0.011 0.000 1.070 474 H CA 1.500 57.551 56.048 0.006 0.000 1.356 474 H CB -0.221 29.532 29.762 -0.015 0.000 1.401 474 H HN 0.208 nan 8.280 nan 0.000 0.524 475 I N -0.181 120.306 120.570 -0.139 0.000 2.315 475 I HA -0.252 3.924 4.170 0.010 0.000 0.248 475 I C 1.861 177.833 176.117 -0.242 0.000 1.117 475 I CA 1.469 62.626 61.300 -0.239 0.000 1.404 475 I CB -0.298 37.592 38.000 -0.183 0.000 1.071 475 I HN 0.436 nan 8.210 nan 0.000 0.419 476 H N -0.187 118.862 119.070 -0.035 0.000 2.462 476 H HA -0.022 4.539 4.556 0.009 0.000 0.292 476 H C 2.319 177.623 175.328 -0.041 0.000 1.049 476 H CA 0.765 56.801 56.048 -0.020 0.000 1.334 476 H CB 0.131 29.909 29.762 0.028 0.000 1.404 476 H HN 0.188 nan 8.280 nan 0.000 0.544 477 R N -0.114 120.402 120.500 0.027 0.000 2.093 477 R HA -0.055 4.290 4.340 0.010 0.000 0.224 477 R C 2.186 178.447 176.300 -0.064 0.000 1.101 477 R CA 0.942 57.038 56.100 -0.007 0.000 0.979 477 R CB -0.040 30.258 30.300 -0.003 0.000 0.877 477 R HN 0.122 nan 8.270 nan 0.000 0.441 478 V N 1.583 121.399 119.914 -0.164 0.000 2.343 478 V HA -0.224 3.902 4.120 0.010 0.000 0.247 478 V C 2.267 178.322 176.094 -0.065 0.000 1.051 478 V CA 1.599 63.814 62.300 -0.142 0.000 1.036 478 V CB -0.435 31.261 31.823 -0.212 0.000 0.654 478 V HN 0.277 nan 8.190 nan 0.000 0.451 479 L N -0.089 121.108 121.223 -0.043 0.000 2.079 479 L HA -0.233 4.113 4.340 0.010 0.000 0.210 479 L C 2.280 179.162 176.870 0.021 0.000 1.081 479 L CA 1.670 56.514 54.840 0.006 0.000 0.752 479 L CB -0.682 41.409 42.059 0.054 0.000 0.896 479 L HN 0.344 nan 8.230 nan 0.000 0.433 480 D N -0.529 119.886 120.400 0.025 0.000 2.178 480 D HA -0.134 4.511 4.640 0.010 0.000 0.202 480 D C 2.241 178.547 176.300 0.010 0.000 0.974 480 D CA 0.751 54.765 54.000 0.023 0.000 0.841 480 D CB 0.008 40.823 40.800 0.026 0.000 0.953 480 D HN 0.048 nan 8.370 nan 0.000 0.478 481 K N 0.369 120.766 120.400 -0.005 0.000 2.057 481 K HA -0.015 4.311 4.320 0.010 0.000 0.206 481 K C 2.204 178.801 176.600 -0.005 0.000 1.050 481 K CA 0.417 56.697 56.287 -0.010 0.000 0.935 481 K CB -0.305 32.181 32.500 -0.023 0.000 0.715 481 K HN 0.256 nan 8.250 nan 0.000 0.439 482 I N 0.671 121.237 120.570 -0.007 0.000 2.226 482 I HA -0.270 3.906 4.170 0.010 0.000 0.245 482 I C 2.193 178.318 176.117 0.013 0.000 1.100 482 I CA 1.250 62.548 61.300 -0.003 0.000 1.374 482 I CB -0.529 37.465 38.000 -0.010 0.000 1.057 482 I HN 0.113 nan 8.210 nan 0.000 0.413 483 T N 0.371 114.937 114.554 0.020 0.000 2.622 483 T HA -0.204 4.152 4.350 0.010 0.000 0.266 483 T C 1.532 176.256 174.700 0.042 0.000 1.047 483 T CA 1.852 63.972 62.100 0.033 0.000 1.159 483 T CB -0.408 68.481 68.868 0.036 0.000 0.863 483 T HN 0.324 nan 8.240 nan 0.000 0.422 484 D N 0.943 121.364 120.400 0.035 0.000 2.133 484 D HA -0.096 4.550 4.640 0.010 0.000 0.195 484 D C 2.292 178.629 176.300 0.061 0.000 0.997 484 D CA 1.394 55.421 54.000 0.044 0.000 0.840 484 D CB -0.788 40.025 40.800 0.021 0.000 0.947 484 D HN 0.368 nan 8.370 nan 0.000 0.452 485 T N 1.027 115.607 114.554 0.043 0.000 2.746 485 T HA -0.067 4.289 4.350 0.010 0.000 0.267 485 T C 2.255 177.006 174.700 0.085 0.000 1.039 485 T CA 0.445 62.583 62.100 0.062 0.000 1.142 485 T CB -0.313 68.570 68.868 0.025 0.000 0.866 485 T HN 0.123 nan 8.240 nan 0.000 0.444 486 L N 0.474 121.729 121.223 0.053 0.000 2.012 486 L HA -0.100 4.246 4.340 0.010 0.000 0.210 486 L C 2.507 179.409 176.870 0.054 0.000 1.073 486 L CA 0.992 55.858 54.840 0.043 0.000 0.748 486 L CB -0.488 41.589 42.059 0.031 0.000 0.891 486 L HN 0.240 nan 8.230 nan 0.000 0.431 487 I N -0.591 120.023 120.570 0.072 0.000 2.226 487 I HA -0.330 3.846 4.170 0.010 0.000 0.245 487 I C 2.498 178.660 176.117 0.074 0.000 1.100 487 I CA 1.732 63.076 61.300 0.072 0.000 1.374 487 I CB -1.194 36.862 38.000 0.093 0.000 1.057 487 I HN 0.394 nan 8.210 nan 0.000 0.413 488 H N 1.036 120.112 119.070 0.010 0.000 2.389 488 H HA -0.074 4.488 4.556 0.010 0.000 0.299 488 H C 2.215 177.544 175.328 0.001 0.000 1.081 488 H CA 1.475 57.526 56.048 0.005 0.000 1.345 488 H CB -0.121 29.644 29.762 0.005 0.000 1.393 488 H HN 0.193 nan 8.280 nan 0.000 0.520 489 L N -0.441 120.772 121.223 -0.017 0.000 2.046 489 L HA -0.208 4.138 4.340 0.010 0.000 0.208 489 L C 2.549 179.354 176.870 -0.108 0.000 1.077 489 L CA 1.602 56.392 54.840 -0.083 0.000 0.747 489 L CB -0.376 41.679 42.059 -0.007 0.000 0.896 489 L HN 0.395 nan 8.230 nan 0.000 0.432 490 M N -0.827 118.735 119.600 -0.063 0.000 2.175 490 M HA -0.159 4.327 4.480 0.010 0.000 0.264 490 M C 2.476 178.726 176.300 -0.082 0.000 1.063 490 M CA 1.787 57.054 55.300 -0.055 0.000 1.119 490 M CB -0.518 32.065 32.600 -0.028 0.000 1.377 490 M HN 0.304 nan 8.290 nan 0.000 0.415 491 A N 0.381 123.136 122.820 -0.108 0.000 1.929 491 A HA -0.151 4.175 4.320 0.010 0.000 0.216 491 A C 2.151 179.655 177.584 -0.133 0.000 1.176 491 A CA 1.610 53.583 52.037 -0.106 0.000 0.628 491 A CB -0.566 18.386 19.000 -0.079 0.000 0.816 491 A HN 0.453 nan 8.150 nan 0.000 0.444 492 K N -0.140 120.126 120.400 -0.223 0.000 2.283 492 K HA 0.006 4.332 4.320 0.010 0.000 0.202 492 K C 1.613 178.145 176.600 -0.114 0.000 1.048 492 K CA 1.040 57.203 56.287 -0.206 0.000 0.948 492 K CB -0.222 32.078 32.500 -0.334 0.000 0.742 492 K HN 0.363 nan 8.250 nan 0.000 0.458 493 A N -0.046 122.717 122.820 -0.095 0.000 2.251 493 A HA 0.235 4.561 4.320 0.010 0.000 0.209 493 A C 1.268 178.824 177.584 -0.046 0.000 1.187 493 A CA 0.663 52.665 52.037 -0.058 0.000 0.823 493 A CB -0.190 18.783 19.000 -0.045 0.000 0.846 493 A HN 0.514 nan 8.150 nan 0.000 0.486 494 G N -1.078 107.690 108.800 -0.053 0.000 2.157 494 G HA2 -0.192 3.774 3.960 0.010 0.000 0.239 494 G HA3 -0.192 3.774 3.960 0.010 0.000 0.239 494 G C 0.102 174.978 174.900 -0.040 0.000 0.982 494 G CA 0.150 45.225 45.100 -0.041 0.000 0.650 494 G HN 0.441 nan 8.290 nan 0.000 0.527 495 L N 1.683 122.878 121.223 -0.047 0.000 2.436 495 L HA 0.496 4.842 4.340 0.010 0.000 0.265 495 L C 1.687 178.522 176.870 -0.058 0.000 1.168 495 L CA -0.089 54.723 54.840 -0.046 0.000 0.815 495 L CB 0.292 42.323 42.059 -0.046 0.000 1.109 495 L HN 0.395 nan 8.230 nan 0.000 0.462 496 T N -1.415 113.105 114.554 -0.057 0.000 2.726 496 T HA 0.102 4.458 4.350 0.010 0.000 0.294 496 T C 1.030 175.660 174.700 -0.116 0.000 1.013 496 T CA -0.649 61.410 62.100 -0.067 0.000 0.996 496 T CB 0.878 69.713 68.868 -0.055 0.000 1.016 496 T HN 0.418 nan 8.240 nan 0.000 0.529 497 L N 0.614 121.752 121.223 -0.141 0.000 2.042 497 L HA -0.062 4.284 4.340 0.010 0.000 0.210 497 L C 3.020 179.632 176.870 -0.430 0.000 1.076 497 L CA 1.979 56.651 54.840 -0.279 0.000 0.749 497 L CB -1.168 40.783 42.059 -0.180 0.000 0.893 497 L HN 0.950 nan 8.230 nan 0.000 0.432 498 Q N -1.377 118.298 119.800 -0.208 0.000 2.167 498 Q HA -0.236 4.110 4.340 0.010 0.000 0.202 498 Q C 2.088 178.037 176.000 -0.085 0.000 0.970 498 Q CA 1.514 57.253 55.803 -0.107 0.000 0.855 498 Q CB 0.003 28.729 28.738 -0.021 0.000 0.911 498 Q HN 0.633 nan 8.270 nan 0.000 0.438 499 Q N -0.008 119.739 119.800 -0.088 0.000 2.046 499 Q HA -0.198 4.147 4.340 0.010 0.000 0.200 499 Q C 2.169 178.133 176.000 -0.060 0.000 0.975 499 Q CA 1.756 57.529 55.803 -0.051 0.000 0.836 499 Q CB 0.005 28.719 28.738 -0.039 0.000 0.896 499 Q HN 0.489 nan 8.270 nan 0.000 0.428 500 Q N -0.210 119.519 119.800 -0.119 0.000 2.030 500 Q HA -0.209 4.137 4.340 0.010 0.000 0.204 500 Q C 2.026 178.010 176.000 -0.028 0.000 0.986 500 Q CA 1.460 57.206 55.803 -0.094 0.000 0.843 500 Q CB -0.287 28.368 28.738 -0.138 0.000 0.904 500 Q HN 0.540 nan 8.270 nan 0.000 0.420 501 H N 1.007 120.085 119.070 0.014 0.000 2.319 501 H HA -0.116 4.446 4.556 0.010 0.000 0.299 501 H C 2.098 177.438 175.328 0.019 0.000 1.092 501 H CA 1.553 57.611 56.048 0.016 0.000 1.302 501 H CB -0.373 29.397 29.762 0.014 0.000 1.373 501 H HN 0.414 nan 8.280 nan 0.000 0.497 502 Q N 0.358 120.227 119.800 0.114 0.000 2.096 502 Q HA -0.145 4.201 4.340 0.010 0.000 0.204 502 Q C 2.509 178.547 176.000 0.063 0.000 0.982 502 Q CA 1.157 57.004 55.803 0.074 0.000 0.850 502 Q CB -0.061 28.705 28.738 0.046 0.000 0.901 502 Q HN 0.345 nan 8.270 nan 0.000 0.422 503 R N 0.556 121.087 120.500 0.051 0.000 2.092 503 R HA -0.138 4.208 4.340 0.010 0.000 0.231 503 R C 2.286 178.624 176.300 0.064 0.000 1.119 503 R CA 0.743 56.874 56.100 0.051 0.000 0.970 503 R CB -0.180 30.140 30.300 0.034 0.000 0.864 503 R HN 0.222 nan 8.270 nan 0.000 0.440 504 L N 0.590 121.855 121.223 0.070 0.000 2.042 504 L HA -0.118 4.228 4.340 0.010 0.000 0.210 504 L C 2.198 179.112 176.870 0.073 0.000 1.076 504 L CA 2.243 57.127 54.840 0.073 0.000 0.749 504 L CB -0.525 41.586 42.059 0.087 0.000 0.893 504 L HN 0.200 nan 8.230 nan 0.000 0.432 505 A N -1.216 121.648 122.820 0.073 0.000 1.898 505 A HA -0.223 4.103 4.320 0.010 0.000 0.216 505 A C 2.208 179.833 177.584 0.069 0.000 1.181 505 A CA 1.613 53.688 52.037 0.064 0.000 0.620 505 A CB -0.601 18.432 19.000 0.054 0.000 0.819 505 A HN 0.626 nan 8.150 nan 0.000 0.442 506 Q N -0.301 119.542 119.800 0.072 0.000 2.061 506 Q HA -0.160 4.186 4.340 0.010 0.000 0.204 506 Q C 2.064 178.133 176.000 0.115 0.000 0.984 506 Q CA 1.872 57.724 55.803 0.081 0.000 0.846 506 Q CB -0.385 28.400 28.738 0.078 0.000 0.902 506 Q HN 0.713 nan 8.270 nan 0.000 0.421 507 L N -0.064 121.233 121.223 0.124 0.000 2.056 507 L HA -0.167 4.179 4.340 0.010 0.000 0.207 507 L C 2.242 179.201 176.870 0.147 0.000 1.078 507 L CA 0.811 55.749 54.840 0.163 0.000 0.749 507 L CB -0.471 41.654 42.059 0.110 0.000 0.901 507 L HN 0.254 nan 8.230 nan 0.000 0.433 508 L N -0.399 120.887 121.223 0.104 0.000 2.141 508 L HA -0.185 4.161 4.340 0.010 0.000 0.209 508 L C 2.523 179.448 176.870 0.092 0.000 1.094 508 L CA 1.001 55.896 54.840 0.091 0.000 0.763 508 L CB -0.483 41.619 42.059 0.071 0.000 0.908 508 L HN 0.305 nan 8.230 nan 0.000 0.437 509 L N -0.175 121.099 121.223 0.084 0.000 2.131 509 L HA -0.218 4.128 4.340 0.010 0.000 0.210 509 L C 2.495 179.415 176.870 0.083 0.000 1.092 509 L CA 1.216 56.097 54.840 0.070 0.000 0.759 509 L CB -0.393 41.695 42.059 0.048 0.000 0.903 509 L HN 0.269 nan 8.230 nan 0.000 0.435 510 I N -0.086 120.551 120.570 0.112 0.000 2.361 510 I HA -0.309 3.867 4.170 0.010 0.000 0.251 510 I C 2.368 178.567 176.117 0.137 0.000 1.133 510 I CA 1.172 62.544 61.300 0.120 0.000 1.413 510 I CB -0.267 37.832 38.000 0.164 0.000 1.073 510 I HN 0.271 nan 8.210 nan 0.000 0.424 511 L N 0.024 121.328 121.223 0.134 0.000 2.187 511 L HA -0.201 4.145 4.340 0.010 0.000 0.213 511 L C 2.595 179.519 176.870 0.090 0.000 1.100 511 L CA 1.077 55.982 54.840 0.108 0.000 0.765 511 L CB -0.718 41.397 42.059 0.093 0.000 0.904 511 L HN 0.211 nan 8.230 nan 0.000 0.437 512 S N -1.754 114.001 115.700 0.093 0.000 2.383 512 S HA -0.202 4.274 4.470 0.010 0.000 0.227 512 S C 1.924 176.597 174.600 0.122 0.000 1.026 512 S CA 0.818 59.070 58.200 0.088 0.000 0.981 512 S CB -0.441 62.800 63.200 0.068 0.000 0.818 512 S HN 0.521 nan 8.310 nan 0.000 0.472 513 H N 0.852 119.934 119.070 0.019 0.000 2.423 513 H HA 0.073 4.635 4.556 0.010 0.000 0.297 513 H C 1.910 177.267 175.328 0.049 0.000 1.075 513 H CA 1.155 57.216 56.048 0.022 0.000 1.342 513 H CB -0.050 29.695 29.762 -0.028 0.000 1.395 513 H HN 0.345 nan 8.280 nan 0.000 0.530 514 I N 0.275 120.828 120.570 -0.028 0.000 2.286 514 I HA -0.211 3.965 4.170 0.010 0.000 0.245 514 I C 2.785 178.853 176.117 -0.081 0.000 1.104 514 I CA 0.709 61.950 61.300 -0.097 0.000 1.397 514 I CB -0.181 37.816 38.000 -0.006 0.000 1.072 514 I HN 0.114 nan 8.210 nan 0.000 0.417 515 R N 0.763 121.257 120.500 -0.010 0.000 2.096 515 R HA -0.273 4.073 4.340 0.010 0.000 0.240 515 R C 2.349 178.647 176.300 -0.003 0.000 1.139 515 R CA 1.998 58.098 56.100 -0.001 0.000 0.952 515 R CB -0.832 29.494 30.300 0.044 0.000 0.854 515 R HN 0.400 nan 8.270 nan 0.000 0.436 516 H N -0.422 118.600 119.070 -0.080 0.000 2.290 516 H HA -0.055 4.506 4.556 0.008 0.000 0.298 516 H C 1.899 177.144 175.328 -0.138 0.000 1.087 516 H CA 2.624 58.625 56.048 -0.078 0.000 1.291 516 H CB -0.171 29.571 29.762 -0.034 0.000 1.369 516 H HN 0.187 nan 8.280 nan 0.000 0.492 517 M N -0.871 118.583 119.600 -0.243 0.000 2.108 517 M HA -0.217 4.269 4.480 0.010 0.000 0.261 517 M C 2.651 178.813 176.300 -0.229 0.000 1.066 517 M CA 1.887 57.017 55.300 -0.283 0.000 1.107 517 M CB -0.315 32.101 32.600 -0.308 0.000 1.356 517 M HN 0.333 nan 8.290 nan 0.000 0.406 518 S N 0.483 116.060 115.700 -0.204 0.000 2.382 518 S HA -0.133 4.343 4.470 0.010 0.000 0.228 518 S C 1.625 176.102 174.600 -0.204 0.000 1.027 518 S CA 1.420 59.484 58.200 -0.226 0.000 0.991 518 S CB -0.301 62.763 63.200 -0.227 0.000 0.823 518 S HN 0.447 nan 8.310 nan 0.000 0.469 519 N N 1.384 119.992 118.700 -0.154 0.000 2.166 519 N HA -0.018 4.728 4.740 0.010 0.000 0.186 519 N C 1.639 177.074 175.510 -0.125 0.000 1.019 519 N CA 0.948 53.933 53.050 -0.108 0.000 0.856 519 N CB -0.248 38.199 38.487 -0.067 0.000 0.993 519 N HN 0.407 nan 8.380 nan 0.000 0.426 520 K N 0.374 120.658 120.400 -0.194 0.000 2.155 520 K HA 0.061 4.387 4.320 0.010 0.000 0.203 520 K C 1.998 178.571 176.600 -0.044 0.000 1.052 520 K CA 0.648 56.855 56.287 -0.134 0.000 0.948 520 K CB -0.558 31.826 32.500 -0.193 0.000 0.728 520 K HN 0.214 nan 8.250 nan 0.000 0.448 521 G N 1.077 109.827 108.800 -0.084 0.000 2.402 521 G HA2 -0.241 3.725 3.960 0.010 0.000 0.216 521 G HA3 -0.241 3.725 3.960 0.010 0.000 0.216 521 G C 1.591 176.495 174.900 0.007 0.000 1.162 521 G CA 0.558 45.642 45.100 -0.027 0.000 0.777 521 G HN 0.126 nan 8.290 nan 0.000 0.539 522 M N 0.646 120.193 119.600 -0.087 0.000 2.080 522 M HA 0.008 4.494 4.480 0.010 0.000 0.260 522 M C 2.382 178.724 176.300 0.071 0.000 1.068 522 M CA 1.125 56.389 55.300 -0.060 0.000 1.109 522 M CB -0.326 32.165 32.600 -0.182 0.000 1.342 522 M HN 0.107 nan 8.290 nan 0.000 0.405 523 E N -0.931 119.304 120.200 0.059 0.000 2.058 523 E HA -0.261 4.095 4.350 0.010 0.000 0.194 523 E C 2.198 178.888 176.600 0.150 0.000 0.997 523 E CA 1.427 57.890 56.400 0.105 0.000 0.801 523 E CB -0.904 28.835 29.700 0.065 0.000 0.746 523 E HN 0.647 nan 8.360 nan 0.000 0.450 524 H N 0.348 119.449 119.070 0.052 0.000 2.352 524 H HA -0.121 4.441 4.556 0.009 0.000 0.299 524 H C 2.178 177.549 175.328 0.071 0.000 1.097 524 H CA 1.254 57.332 56.048 0.049 0.000 1.311 524 H CB -0.013 29.762 29.762 0.022 0.000 1.377 524 H HN 0.076 nan 8.280 nan 0.000 0.504 525 L N 0.412 121.731 121.223 0.160 0.000 2.141 525 L HA -0.153 4.193 4.340 0.010 0.000 0.209 525 L C 2.262 179.193 176.870 0.102 0.000 1.094 525 L CA 1.319 56.245 54.840 0.142 0.000 0.763 525 L CB -0.958 41.228 42.059 0.211 0.000 0.908 525 L HN 0.211 nan 8.230 nan 0.000 0.437 526 Y N -0.768 119.541 120.300 0.014 0.000 2.163 526 Y HA -0.192 4.366 4.550 0.013 0.000 0.288 526 Y C 2.685 178.567 175.900 -0.030 0.000 1.136 526 Y CA 1.749 59.857 58.100 0.013 0.000 1.147 526 Y CB -0.365 38.113 38.460 0.030 0.000 0.987 526 Y HN 0.170 nan 8.280 nan 0.000 0.509 527 S N 0.079 115.754 115.700 -0.042 0.000 2.353 527 S HA -0.232 4.244 4.470 0.010 0.000 0.222 527 S C 2.016 176.492 174.600 -0.207 0.000 1.035 527 S CA 1.754 59.871 58.200 -0.138 0.000 1.025 527 S CB -0.384 62.732 63.200 -0.140 0.000 0.902 527 S HN 0.422 nan 8.310 nan 0.000 0.440 528 M N 1.300 120.757 119.600 -0.238 0.000 2.144 528 M HA -0.137 4.349 4.480 0.010 0.000 0.260 528 M C 2.146 178.363 176.300 -0.138 0.000 1.067 528 M CA 1.450 56.642 55.300 -0.179 0.000 1.095 528 M CB -1.101 31.413 32.600 -0.144 0.000 1.365 528 M HN 0.289 nan 8.290 nan 0.000 0.406 529 K N -0.305 119.998 120.400 -0.161 0.000 2.211 529 K HA -0.114 4.212 4.320 0.010 0.000 0.203 529 K C 1.877 178.345 176.600 -0.220 0.000 1.050 529 K CA 1.103 57.288 56.287 -0.171 0.000 0.945 529 K CB 0.084 32.471 32.500 -0.187 0.000 0.732 529 K HN 0.355 nan 8.250 nan 0.000 0.451 530 C N 0.938 120.065 119.300 -0.288 0.000 2.495 530 C HA 0.099 4.565 4.460 0.010 0.000 0.275 530 C C 1.634 176.541 174.990 -0.139 0.000 1.392 530 C CA 0.374 59.250 59.018 -0.237 0.000 1.766 530 C CB -0.353 27.227 27.740 -0.267 0.000 1.933 530 C HN 0.387 nan 8.230 nan 0.000 0.519 531 K N 0.864 121.191 120.400 -0.123 0.000 2.387 531 K HA 0.114 4.440 4.320 0.010 0.000 0.198 531 K C -0.037 176.521 176.600 -0.071 0.000 1.022 531 K CA 0.003 56.239 56.287 -0.085 0.000 1.128 531 K CB -0.044 32.408 32.500 -0.079 0.000 0.853 531 K HN 0.314 nan 8.250 nan 0.000 0.523 532 N N 0.847 119.500 118.700 -0.078 0.000 2.738 532 N HA -0.147 4.599 4.740 0.010 0.000 0.249 532 N C 0.299 175.778 175.510 -0.052 0.000 1.047 532 N CA 0.514 53.525 53.050 -0.065 0.000 0.707 532 N CB -1.331 37.123 38.487 -0.054 0.000 0.937 532 N HN 0.045 nan 8.380 nan 0.000 0.545 533 V N -1.415 118.469 119.914 -0.050 0.000 3.048 533 V HA 0.070 4.195 4.120 0.010 0.000 0.241 533 V C 1.158 177.242 176.094 -0.016 0.000 1.129 533 V CA 0.478 62.761 62.300 -0.030 0.000 1.128 533 V CB 0.642 32.449 31.823 -0.027 0.000 0.849 533 V HN 0.155 nan 8.190 nan 0.000 0.475 534 V N 3.839 123.743 119.914 -0.017 0.000 2.446 534 V HA 0.189 4.315 4.120 0.010 0.000 0.276 534 V C -1.857 174.206 176.094 -0.052 0.000 1.030 534 V CA -1.303 61.002 62.300 0.010 0.000 1.033 534 V CB 0.133 31.972 31.823 0.027 0.000 0.993 534 V HN 0.378 nan 8.190 nan 0.000 0.477 535 P HA 0.082 nan 4.420 nan 0.000 0.269 535 P C -0.056 176.960 177.300 -0.474 0.000 1.217 535 P CA -0.297 62.595 63.100 -0.346 0.000 0.783 535 P CB 0.459 31.844 31.700 -0.524 0.000 0.898 536 L N 2.107 123.047 121.223 -0.472 0.000 2.376 536 L HA 0.109 4.455 4.340 0.010 0.000 0.250 536 L C -0.288 176.375 176.870 -0.345 0.000 1.335 536 L CA -0.093 54.559 54.840 -0.314 0.000 1.214 536 L CB -1.187 40.761 42.059 -0.185 0.000 1.395 536 L HN 0.335 nan 8.230 nan 0.000 0.424 537 Y N 0.360 120.648 120.300 -0.020 0.000 2.454 537 Y HA 0.099 4.654 4.550 0.009 0.000 0.345 537 Y C 1.405 177.278 175.900 -0.044 0.000 0.970 537 Y CA -0.812 57.269 58.100 -0.030 0.000 1.204 537 Y CB 0.343 38.785 38.460 -0.031 0.000 1.122 537 Y HN 0.360 nan 8.280 nan 0.000 0.514 538 D N 1.582 122.032 120.400 0.083 0.000 2.126 538 D HA -0.223 4.423 4.640 0.010 0.000 0.190 538 D C 2.081 178.380 176.300 -0.001 0.000 1.001 538 D CA 1.553 55.569 54.000 0.027 0.000 0.841 538 D CB 0.085 40.894 40.800 0.016 0.000 0.949 538 D HN 0.526 nan 8.370 nan 0.000 0.446 539 L N 0.689 121.904 121.223 -0.014 0.000 2.056 539 L HA -0.088 4.258 4.340 0.010 0.000 0.207 539 L C 2.214 178.988 176.870 -0.160 0.000 1.078 539 L CA 1.235 56.026 54.840 -0.080 0.000 0.749 539 L CB -0.776 41.232 42.059 -0.085 0.000 0.901 539 L HN 0.003 nan 8.230 nan 0.000 0.433 540 L N -1.024 120.119 121.223 -0.134 0.000 2.046 540 L HA -0.171 4.175 4.340 0.010 0.000 0.208 540 L C 2.335 179.117 176.870 -0.146 0.000 1.077 540 L CA 1.733 56.440 54.840 -0.223 0.000 0.747 540 L CB -0.611 41.398 42.059 -0.084 0.000 0.896 540 L HN 0.287 nan 8.230 nan 0.000 0.432 541 L N -0.547 120.660 121.223 -0.027 0.000 2.012 541 L HA -0.241 4.105 4.340 0.010 0.000 0.210 541 L C 2.638 179.507 176.870 -0.001 0.000 1.073 541 L CA 1.680 56.524 54.840 0.008 0.000 0.748 541 L CB -0.475 41.594 42.059 0.017 0.000 0.891 541 L HN 0.392 nan 8.230 nan 0.000 0.431 542 E N -0.461 119.720 120.200 -0.032 0.000 2.033 542 E HA -0.282 4.074 4.350 0.010 0.000 0.199 542 E C 2.252 178.838 176.600 -0.023 0.000 1.011 542 E CA 1.626 58.014 56.400 -0.020 0.000 0.815 542 E CB -0.025 29.651 29.700 -0.039 0.000 0.755 542 E HN 0.354 nan 8.360 nan 0.000 0.451 543 M N 0.163 119.674 119.600 -0.148 0.000 2.213 543 M HA -0.158 4.328 4.480 0.010 0.000 0.263 543 M C 2.395 178.747 176.300 0.087 0.000 1.062 543 M CA 0.827 56.001 55.300 -0.210 0.000 1.105 543 M CB -0.837 31.202 32.600 -0.935 0.000 1.385 543 M HN 0.183 nan 8.290 nan 0.000 0.417 544 L N 1.097 122.374 121.223 0.090 0.000 2.027 544 L HA -0.151 4.195 4.340 0.010 0.000 0.206 544 L C 1.770 178.811 176.870 0.285 0.000 1.074 544 L CA 1.986 56.995 54.840 0.281 0.000 0.745 544 L CB -0.933 41.265 42.059 0.232 0.000 0.898 544 L HN 0.191 nan 8.230 nan 0.000 0.433 545 D N -0.184 120.339 120.400 0.206 0.000 2.218 545 D HA -0.110 4.536 4.640 0.010 0.000 0.204 545 D C 2.126 178.541 176.300 0.191 0.000 0.976 545 D CA 1.202 55.316 54.000 0.191 0.000 0.853 545 D CB 0.008 40.891 40.800 0.139 0.000 0.939 545 D HN 0.488 nan 8.370 nan 0.000 0.481 546 A N 0.025 122.980 122.820 0.225 0.000 2.125 546 A HA -0.186 4.140 4.320 0.010 0.000 0.219 546 A C 1.729 179.427 177.584 0.190 0.000 1.156 546 A CA 1.142 53.307 52.037 0.214 0.000 0.671 546 A CB -0.577 18.567 19.000 0.241 0.000 0.794 546 A HN 0.392 nan 8.150 nan 0.000 0.459 547 H N -1.693 117.456 119.070 0.132 0.000 2.595 547 H HA 0.137 4.698 4.556 0.009 0.000 0.265 547 H C 1.596 176.926 175.328 0.003 0.000 0.953 547 H CA 0.624 56.719 56.048 0.079 0.000 1.197 547 H CB 0.200 30.017 29.762 0.090 0.000 1.438 547 H HN 0.619 nan 8.280 nan 0.000 0.531 548 R N 0.000 120.561 120.500 0.101 0.000 2.786 548 R HA 0.000 4.346 4.340 0.010 0.000 0.208 548 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 548 R CB 0.000 30.228 30.300 -0.121 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535