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 1pcg_1_A DATA FIRST_RESID 304 DATA SEQUENCE NSLALSLTAD QMVSALLDAE PPILYSEYDP TXPFSEASMM GLLTNLADRE DATA SEQUENCE LVHMINWAKR VPGFVDLTLH DQVHLLESAW LEILMIGLVW RSMEHPGKLL DATA SEQUENCE FAPNLLLDRN QGKSVEGMVE IFDMLLATSS RFRMMNLQGE EFVCLKSIIL DATA SEQUENCE LNSGVYTFLX XXXXXXXXXX HIHRVLDKIT DTLIHLMAKA GLTLQQQHQR DATA SEQUENCE LAQLLLILSH IRHMSNKGME HLYSMKSKNV VPLYDLLLEM LDAH 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 304 N HA 0.000 nan 4.740 nan 0.000 0.220 304 N C 0.000 175.516 175.510 0.010 0.000 1.280 304 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 304 N CB 0.000 38.497 38.487 0.017 0.000 1.341 305 S N -0.749 114.965 115.700 0.023 0.000 3.305 305 S HA -0.144 4.323 4.470 -0.005 0.000 0.397 305 S C 1.015 175.645 174.600 0.050 0.000 1.171 305 S CA 0.244 58.486 58.200 0.069 0.000 0.935 305 S CB -0.436 62.926 63.200 0.270 0.000 0.642 305 S HN 0.525 nan 8.310 nan 0.000 0.479 306 L N 5.006 126.249 121.223 0.032 0.000 2.291 306 L HA 0.034 4.372 4.340 -0.005 0.000 0.214 306 L C 2.391 179.271 176.870 0.017 0.000 1.120 306 L CA 1.318 56.168 54.840 0.016 0.000 0.799 306 L CB -0.610 41.453 42.059 0.007 0.000 0.925 306 L HN 0.914 nan 8.230 nan 0.000 0.446 307 A N -0.300 122.538 122.820 0.032 0.000 2.019 307 A HA -0.139 4.178 4.320 -0.005 0.000 0.219 307 A C 1.993 179.579 177.584 0.003 0.000 1.164 307 A CA 1.112 53.157 52.037 0.014 0.000 0.644 307 A CB -0.559 18.453 19.000 0.021 0.000 0.805 307 A HN 0.468 nan 8.150 nan 0.000 0.449 308 L N 0.392 121.626 121.223 0.018 0.000 2.610 308 L HA -0.018 4.319 4.340 -0.005 0.000 0.232 308 L C 1.380 178.250 176.870 -0.000 0.000 1.149 308 L CA 0.969 55.813 54.840 0.008 0.000 0.872 308 L CB -0.152 41.922 42.059 0.025 0.000 0.992 308 L HN 0.508 nan 8.230 nan 0.000 0.447 309 S N -1.406 114.293 115.700 -0.002 0.000 2.664 309 S HA 0.350 4.817 4.470 -0.005 0.000 0.245 309 S C 0.217 174.807 174.600 -0.016 0.000 1.019 309 S CA -0.538 57.658 58.200 -0.007 0.000 0.996 309 S CB -0.029 63.169 63.200 -0.003 0.000 0.878 309 S HN 0.113 nan 8.310 nan 0.000 0.493 310 L N 2.654 123.864 121.223 -0.023 0.000 2.379 310 L HA 0.500 4.837 4.340 -0.005 0.000 0.269 310 L C 0.761 177.600 176.870 -0.051 0.000 1.084 310 L CA -0.595 54.225 54.840 -0.034 0.000 0.802 310 L CB 1.332 43.370 42.059 -0.036 0.000 1.175 310 L HN 0.277 nan 8.230 nan 0.000 0.448 311 T N -1.448 113.068 114.554 -0.064 0.000 2.922 311 T HA 0.390 4.737 4.350 -0.005 0.000 0.285 311 T C 1.140 175.752 174.700 -0.146 0.000 1.005 311 T CA -0.217 61.822 62.100 -0.101 0.000 1.061 311 T CB 1.721 70.533 68.868 -0.093 0.000 1.007 311 T HN 0.656 nan 8.240 nan 0.000 0.502 312 A N 1.633 124.306 122.820 -0.246 0.000 1.940 312 A HA -0.222 4.096 4.320 -0.005 0.000 0.221 312 A C 1.999 179.458 177.584 -0.209 0.000 1.190 312 A CA 2.188 54.051 52.037 -0.290 0.000 0.647 312 A CB -1.056 17.568 19.000 -0.627 0.000 0.821 312 A HN 0.976 nan 8.150 nan 0.000 0.457 313 D N -0.993 119.281 120.400 -0.211 0.000 2.149 313 D HA -0.137 4.500 4.640 -0.005 0.000 0.201 313 D C 2.156 178.422 176.300 -0.056 0.000 0.972 313 D CA 1.427 55.373 54.000 -0.089 0.000 0.835 313 D CB -0.247 40.522 40.800 -0.052 0.000 0.966 313 D HN 0.677 nan 8.370 nan 0.000 0.476 314 Q N 0.102 119.865 119.800 -0.063 0.000 2.046 314 Q HA -0.135 4.202 4.340 -0.005 0.000 0.200 314 Q C 2.151 178.126 176.000 -0.041 0.000 0.975 314 Q CA 0.940 56.718 55.803 -0.041 0.000 0.836 314 Q CB -0.104 28.610 28.738 -0.039 0.000 0.896 314 Q HN 0.123 nan 8.270 nan 0.000 0.428 315 M N 0.401 119.968 119.600 -0.055 0.000 2.073 315 M HA -0.180 4.297 4.480 -0.005 0.000 0.258 315 M C 2.007 178.281 176.300 -0.042 0.000 1.070 315 M CA 1.564 56.834 55.300 -0.051 0.000 1.103 315 M CB -0.441 32.123 32.600 -0.061 0.000 1.321 315 M HN 0.021 nan 8.290 nan 0.000 0.405 316 V N -0.639 119.251 119.914 -0.040 0.000 2.287 316 V HA -0.299 3.819 4.120 -0.005 0.000 0.248 316 V C 2.415 178.500 176.094 -0.014 0.000 1.053 316 V CA 2.142 64.427 62.300 -0.026 0.000 1.027 316 V CB -1.161 30.654 31.823 -0.013 0.000 0.646 316 V HN 0.561 nan 8.190 nan 0.000 0.447 317 S N -0.266 115.427 115.700 -0.012 0.000 2.359 317 S HA -0.235 4.233 4.470 -0.005 0.000 0.224 317 S C 2.227 176.826 174.600 -0.001 0.000 1.035 317 S CA 1.592 59.791 58.200 -0.002 0.000 1.018 317 S CB -0.552 62.646 63.200 -0.004 0.000 0.876 317 S HN 0.673 nan 8.310 nan 0.000 0.448 318 A N 1.473 124.286 122.820 -0.012 0.000 1.865 318 A HA -0.103 4.215 4.320 -0.005 0.000 0.217 318 A C 2.140 179.718 177.584 -0.010 0.000 1.191 318 A CA 1.506 53.534 52.037 -0.016 0.000 0.623 318 A CB -0.913 18.069 19.000 -0.031 0.000 0.826 318 A HN 0.478 nan 8.150 nan 0.000 0.444 319 L N -0.725 120.489 121.223 -0.014 0.000 2.042 319 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 319 L C 2.578 179.479 176.870 0.051 0.000 1.076 319 L CA 1.163 56.009 54.840 0.009 0.000 0.749 319 L CB -0.600 41.449 42.059 -0.016 0.000 0.893 319 L HN 0.382 nan 8.230 nan 0.000 0.432 320 L N -0.744 120.499 121.223 0.034 0.000 2.131 320 L HA -0.217 4.120 4.340 -0.005 0.000 0.210 320 L C 2.295 179.204 176.870 0.066 0.000 1.092 320 L CA 0.952 55.824 54.840 0.052 0.000 0.759 320 L CB -0.570 41.513 42.059 0.040 0.000 0.903 320 L HN 0.337 nan 8.230 nan 0.000 0.435 321 D N 0.383 120.813 120.400 0.051 0.000 2.117 321 D HA -0.134 4.503 4.640 -0.005 0.000 0.198 321 D C 2.066 178.410 176.300 0.074 0.000 0.982 321 D CA 1.439 55.469 54.000 0.050 0.000 0.828 321 D CB 0.308 41.125 40.800 0.029 0.000 0.967 321 D HN 0.284 nan 8.370 nan 0.000 0.464 322 A N 0.810 123.686 122.820 0.093 0.000 2.209 322 A HA -0.072 4.245 4.320 -0.005 0.000 0.212 322 A C 0.805 178.586 177.584 0.328 0.000 1.158 322 A CA 0.323 52.451 52.037 0.153 0.000 0.742 322 A CB -0.082 18.942 19.000 0.041 0.000 0.790 322 A HN 0.035 nan 8.150 nan 0.000 0.472 323 E N 1.563 121.905 120.200 0.237 0.000 2.529 323 E HA 0.078 4.426 4.350 -0.005 0.000 0.259 323 E C -2.064 174.605 176.600 0.115 0.000 0.966 323 E CA -1.044 55.460 56.400 0.174 0.000 0.937 323 E CB 0.271 30.042 29.700 0.119 0.000 0.923 323 E HN 0.416 nan 8.360 nan 0.000 0.468 324 P HA 0.280 nan 4.420 nan 0.000 0.276 324 P C -2.365 174.899 177.300 -0.060 0.000 1.252 324 P CA -1.263 61.831 63.100 -0.010 0.000 0.802 324 P CB -0.044 31.646 31.700 -0.017 0.000 1.035 325 P HA 0.303 nan 4.420 nan 0.000 0.274 325 P C -0.217 177.046 177.300 -0.061 0.000 1.231 325 P CA -0.176 62.850 63.100 -0.124 0.000 0.790 325 P CB 0.817 32.382 31.700 -0.225 0.000 0.951 326 I N 2.688 123.258 120.570 -0.001 0.000 2.269 326 I HA 0.120 4.287 4.170 -0.005 0.000 0.293 326 I C 0.863 177.012 176.117 0.053 0.000 1.106 326 I CA -0.542 60.765 61.300 0.012 0.000 1.248 326 I CB 0.007 38.003 38.000 -0.007 0.000 1.444 326 I HN 0.136 nan 8.210 nan 0.000 0.497 327 L N 6.093 127.359 121.223 0.072 0.000 2.467 327 L HA 0.116 4.453 4.340 -0.005 0.000 0.270 327 L C -0.411 176.529 176.870 0.117 0.000 1.205 327 L CA 0.022 54.946 54.840 0.140 0.000 0.828 327 L CB -0.004 42.142 42.059 0.145 0.000 1.101 327 L HN 0.363 nan 8.230 nan 0.000 0.479 328 Y N 0.301 120.613 120.300 0.019 0.000 2.419 328 Y HA 0.182 4.729 4.550 -0.005 0.000 0.328 328 Y C 0.710 176.612 175.900 0.004 0.000 1.162 328 Y CA -0.133 57.975 58.100 0.012 0.000 1.174 328 Y CB 1.892 40.352 38.460 0.001 0.000 1.228 328 Y HN 0.511 nan 8.280 nan 0.000 0.473 329 S N 1.118 116.897 115.700 0.131 0.000 2.549 329 S HA 0.066 4.533 4.470 -0.005 0.000 0.279 329 S C 0.323 174.939 174.600 0.025 0.000 1.321 329 S CA -0.442 57.804 58.200 0.077 0.000 1.054 329 S CB 0.216 63.474 63.200 0.096 0.000 0.899 329 S HN 0.714 nan 8.310 nan 0.000 0.497 330 E N 3.435 123.550 120.200 -0.142 0.000 2.304 330 E HA 0.206 4.553 4.350 -0.005 0.000 0.212 330 E C -1.226 174.944 176.600 -0.717 0.000 1.185 330 E CA 0.129 56.304 56.400 -0.374 0.000 1.326 330 E CB 0.078 29.485 29.700 -0.489 0.000 1.283 330 E HN 0.618 nan 8.360 nan 0.000 0.440 331 Y N -1.130 119.217 120.300 0.079 0.000 2.638 331 Y HA 0.149 4.696 4.550 -0.004 0.000 0.334 331 Y C -0.847 175.091 175.900 0.063 0.000 1.182 331 Y CA -1.465 56.672 58.100 0.062 0.000 1.102 331 Y CB 1.559 40.055 38.460 0.061 0.000 1.343 331 Y HN -0.131 nan 8.280 nan 0.000 0.463 332 D N 2.787 123.316 120.400 0.215 0.000 2.593 332 D HA 0.339 4.976 4.640 -0.005 0.000 0.251 332 D C -1.593 174.741 176.300 0.058 0.000 1.140 332 D CA -2.125 51.948 54.000 0.122 0.000 0.855 332 D CB 2.100 42.953 40.800 0.088 0.000 1.267 332 D HN 0.278 nan 8.370 nan 0.000 0.532 333 P HA -0.061 nan 4.420 nan 0.000 0.215 333 P C 0.239 177.446 177.300 -0.156 0.000 1.157 333 P CA 0.828 63.832 63.100 -0.159 0.000 0.874 333 P CB 0.458 31.948 31.700 -0.352 0.000 0.790 337 F N 1.115 121.058 119.950 -0.012 0.000 2.390 337 F HA 0.640 5.165 4.527 -0.004 0.000 0.307 337 F C 1.368 177.153 175.800 -0.025 0.000 1.227 337 F CA 0.501 58.490 58.000 -0.019 0.000 1.179 337 F CB 0.998 39.984 39.000 -0.023 0.000 1.280 337 F HN 0.340 nan 8.300 nan 0.000 0.548 338 S N -0.820 115.021 115.700 0.236 0.000 2.550 338 S HA 0.264 4.731 4.470 -0.005 0.000 0.270 338 S C 0.346 174.992 174.600 0.077 0.000 1.145 338 S CA -0.689 57.574 58.200 0.104 0.000 0.852 338 S CB 1.456 64.688 63.200 0.053 0.000 1.119 338 S HN 0.736 nan 8.310 nan 0.000 0.465 339 E N 1.336 121.553 120.200 0.029 0.000 2.130 339 E HA -0.179 4.169 4.350 -0.005 0.000 0.196 339 E C 1.906 178.513 176.600 0.012 0.000 0.998 339 E CA 1.759 58.162 56.400 0.006 0.000 0.806 339 E CB -0.430 29.264 29.700 -0.010 0.000 0.738 339 E HN 0.794 nan 8.360 nan 0.000 0.459 340 A N 0.461 123.289 122.820 0.013 0.000 1.930 340 A HA -0.111 4.206 4.320 -0.005 0.000 0.215 340 A C 2.290 179.891 177.584 0.027 0.000 1.176 340 A CA 1.516 53.558 52.037 0.008 0.000 0.632 340 A CB -0.509 18.486 19.000 -0.009 0.000 0.819 340 A HN 0.423 nan 8.150 nan 0.000 0.445 341 S N -0.910 114.821 115.700 0.052 0.000 2.395 341 S HA -0.137 4.330 4.470 -0.005 0.000 0.225 341 S C 1.977 176.664 174.600 0.146 0.000 1.027 341 S CA 1.598 59.846 58.200 0.080 0.000 0.965 341 S CB -0.425 62.823 63.200 0.080 0.000 0.812 341 S HN 0.385 nan 8.310 nan 0.000 0.482 342 M N 1.487 121.180 119.600 0.154 0.000 2.077 342 M HA 0.156 4.633 4.480 -0.005 0.000 0.261 342 M C 2.111 178.412 176.300 0.002 0.000 1.070 342 M CA 1.671 56.999 55.300 0.047 0.000 1.125 342 M CB -0.629 31.891 32.600 -0.134 0.000 1.339 342 M HN 0.192 nan 8.290 nan 0.000 0.409 343 M N -0.372 119.240 119.600 0.021 0.000 2.279 343 M HA -0.043 4.434 4.480 -0.005 0.000 0.264 343 M C 2.116 178.468 176.300 0.088 0.000 1.062 343 M CA 1.586 56.917 55.300 0.050 0.000 1.099 343 M CB -1.903 30.728 32.600 0.052 0.000 1.394 343 M HN 0.532 nan 8.290 nan 0.000 0.426 344 G N -0.617 108.236 108.800 0.089 0.000 2.430 344 G HA2 -0.091 3.866 3.960 -0.005 0.000 0.216 344 G HA3 -0.091 3.866 3.960 -0.005 0.000 0.216 344 G C 1.680 176.697 174.900 0.195 0.000 1.146 344 G CA 0.122 45.300 45.100 0.130 0.000 0.793 344 G HN 0.353 nan 8.290 nan 0.000 0.537 345 L N 0.064 121.384 121.223 0.161 0.000 1.988 345 L HA 0.106 4.443 4.340 -0.005 0.000 0.207 345 L C 2.881 179.816 176.870 0.109 0.000 1.071 345 L CA 0.910 55.859 54.840 0.181 0.000 0.744 345 L CB -0.183 41.984 42.059 0.180 0.000 0.893 345 L HN 0.148 nan 8.230 nan 0.000 0.433 346 L N -1.562 119.672 121.223 0.017 0.000 2.046 346 L HA -0.226 4.111 4.340 -0.005 0.000 0.208 346 L C 2.534 179.465 176.870 0.101 0.000 1.077 346 L CA 1.627 56.453 54.840 -0.022 0.000 0.747 346 L CB -0.902 41.087 42.059 -0.117 0.000 0.896 346 L HN 0.277 nan 8.230 nan 0.000 0.432 347 T N -0.528 114.115 114.554 0.149 0.000 2.867 347 T HA -0.146 4.201 4.350 -0.005 0.000 0.268 347 T C 1.814 176.618 174.700 0.174 0.000 1.057 347 T CA 1.147 63.374 62.100 0.211 0.000 1.136 347 T CB -0.207 68.822 68.868 0.269 0.000 0.874 347 T HN 0.333 nan 8.240 nan 0.000 0.466 348 N N 0.938 119.765 118.700 0.211 0.000 2.106 348 N HA -0.091 4.646 4.740 -0.005 0.000 0.188 348 N C 2.044 177.503 175.510 -0.085 0.000 1.029 348 N CA 1.093 54.175 53.050 0.053 0.000 0.848 348 N CB -0.317 38.327 38.487 0.262 0.000 1.007 348 N HN 0.286 nan 8.380 nan 0.000 0.423 349 L N 1.610 122.849 121.223 0.027 0.000 2.017 349 L HA -0.037 4.301 4.340 -0.005 0.000 0.208 349 L C 2.442 179.329 176.870 0.027 0.000 1.073 349 L CA 2.010 56.872 54.840 0.037 0.000 0.745 349 L CB -1.164 40.955 42.059 0.100 0.000 0.894 349 L HN 0.218 nan 8.230 nan 0.000 0.432 350 A N -0.863 121.993 122.820 0.060 0.000 1.877 350 A HA -0.277 4.041 4.320 -0.005 0.000 0.216 350 A C 2.159 179.724 177.584 -0.032 0.000 1.186 350 A CA 1.864 53.952 52.037 0.084 0.000 0.620 350 A CB -1.044 18.065 19.000 0.182 0.000 0.822 350 A HN 0.572 nan 8.150 nan 0.000 0.443 351 D N -0.438 119.861 120.400 -0.168 0.000 2.116 351 D HA -0.174 4.463 4.640 -0.005 0.000 0.193 351 D C 2.199 178.359 176.300 -0.232 0.000 0.998 351 D CA 1.405 55.229 54.000 -0.293 0.000 0.836 351 D CB -0.240 40.158 40.800 -0.671 0.000 0.951 351 D HN 0.455 nan 8.370 nan 0.000 0.449 352 R N 0.167 120.540 120.500 -0.212 0.000 2.073 352 R HA -0.078 4.259 4.340 -0.005 0.000 0.234 352 R C 2.432 178.654 176.300 -0.130 0.000 1.134 352 R CA 1.224 57.220 56.100 -0.173 0.000 0.952 352 R CB -0.294 29.937 30.300 -0.115 0.000 0.850 352 R HN 0.381 nan 8.270 nan 0.000 0.433 353 E N 0.684 120.873 120.200 -0.019 0.000 2.219 353 E HA -0.207 4.140 4.350 -0.005 0.000 0.198 353 E C 1.972 178.598 176.600 0.043 0.000 0.998 353 E CA 0.944 57.384 56.400 0.067 0.000 0.818 353 E CB -0.132 29.620 29.700 0.087 0.000 0.741 353 E HN 0.262 nan 8.360 nan 0.000 0.477 354 L N 0.048 121.262 121.223 -0.014 0.000 2.141 354 L HA -0.163 4.174 4.340 -0.005 0.000 0.209 354 L C 2.287 179.145 176.870 -0.019 0.000 1.094 354 L CA 0.596 55.428 54.840 -0.013 0.000 0.763 354 L CB -0.111 41.888 42.059 -0.101 0.000 0.908 354 L HN 0.018 nan 8.230 nan 0.000 0.437 355 V N -1.087 118.771 119.914 -0.093 0.000 2.307 355 V HA -0.282 3.835 4.120 -0.005 0.000 0.245 355 V C 2.520 178.598 176.094 -0.027 0.000 1.045 355 V CA 1.576 63.810 62.300 -0.110 0.000 1.024 355 V CB -0.677 31.008 31.823 -0.231 0.000 0.651 355 V HN 0.453 nan 8.190 nan 0.000 0.449 356 H N -0.946 118.150 119.070 0.044 0.000 2.387 356 H HA -0.133 4.420 4.556 -0.005 0.000 0.299 356 H C 2.179 177.578 175.328 0.117 0.000 1.090 356 H CA 1.932 58.022 56.048 0.070 0.000 1.332 356 H CB -0.375 29.417 29.762 0.051 0.000 1.386 356 H HN 0.354 nan 8.280 nan 0.000 0.516 357 M N 0.370 120.101 119.600 0.218 0.000 2.080 357 M HA -0.163 4.314 4.480 -0.005 0.000 0.260 357 M C 2.109 178.594 176.300 0.309 0.000 1.068 357 M CA 1.582 57.021 55.300 0.233 0.000 1.109 357 M CB -0.173 32.518 32.600 0.152 0.000 1.342 357 M HN 0.121 nan 8.290 nan 0.000 0.405 358 I N 0.661 121.344 120.570 0.188 0.000 2.264 358 I HA -0.360 3.807 4.170 -0.005 0.000 0.248 358 I C 1.929 178.133 176.117 0.146 0.000 1.111 358 I CA 1.102 62.490 61.300 0.148 0.000 1.382 358 I CB -0.809 37.251 38.000 0.101 0.000 1.060 358 I HN 0.413 nan 8.210 nan 0.000 0.418 359 N N 0.194 118.997 118.700 0.172 0.000 2.106 359 N HA -0.236 4.502 4.740 -0.005 0.000 0.188 359 N C 1.488 177.088 175.510 0.150 0.000 1.029 359 N CA 1.398 54.540 53.050 0.154 0.000 0.848 359 N CB -0.575 38.019 38.487 0.178 0.000 1.007 359 N HN 0.530 nan 8.380 nan 0.000 0.423 360 W N 2.245 123.551 121.300 0.009 0.000 2.335 360 W HA -0.123 4.536 4.660 -0.002 0.000 0.311 360 W C 2.284 178.740 176.519 -0.104 0.000 1.213 360 W CA 2.341 59.666 57.345 -0.033 0.000 1.274 360 W CB -0.500 28.940 29.460 -0.032 0.000 1.148 360 W HN 0.072 nan 8.180 nan 0.000 0.498 361 A N 0.812 123.396 122.820 -0.394 0.000 1.940 361 A HA -0.250 4.067 4.320 -0.005 0.000 0.219 361 A C 1.965 179.135 177.584 -0.690 0.000 1.176 361 A CA 2.056 53.461 52.037 -1.054 0.000 0.631 361 A CB -0.843 17.600 19.000 -0.928 0.000 0.814 361 A HN 0.428 nan 8.150 nan 0.000 0.446 362 K N -0.950 119.354 120.400 -0.161 0.000 2.442 362 K HA -0.067 4.251 4.320 -0.005 0.000 0.198 362 K C 1.706 178.302 176.600 -0.006 0.000 1.044 362 K CA 1.065 57.414 56.287 0.103 0.000 0.948 362 K CB -0.070 32.494 32.500 0.107 0.000 0.762 362 K HN 0.423 nan 8.250 nan 0.000 0.472 363 R N 0.009 120.405 120.500 -0.172 0.000 2.334 363 R HA 0.111 4.449 4.340 -0.005 0.000 0.212 363 R C -0.097 176.066 176.300 -0.229 0.000 0.897 363 R CA -0.147 55.862 56.100 -0.153 0.000 1.056 363 R CB 0.779 31.012 30.300 -0.112 0.000 1.046 363 R HN -0.128 nan 8.270 nan 0.000 0.513 364 V N 3.889 123.562 119.914 -0.401 0.000 2.470 364 V HA 0.114 4.231 4.120 -0.005 0.000 0.276 364 V C -2.080 173.935 176.094 -0.132 0.000 1.040 364 V CA -1.722 60.358 62.300 -0.367 0.000 1.008 364 V CB 0.806 32.254 31.823 -0.625 0.000 0.990 364 V HN -0.027 nan 8.190 nan 0.000 0.477 365 P HA 0.069 nan 4.420 nan 0.000 0.261 365 P C 1.070 178.378 177.300 0.014 0.000 1.165 365 P CA 1.760 64.844 63.100 -0.027 0.000 0.759 365 P CB 0.367 32.044 31.700 -0.038 0.000 0.772 366 G N 2.274 111.118 108.800 0.074 0.000 2.267 366 G HA2 -0.392 3.565 3.960 -0.005 0.000 0.257 366 G HA3 -0.392 3.565 3.960 -0.005 0.000 0.257 366 G C 0.865 175.907 174.900 0.237 0.000 0.998 366 G CA 0.332 45.533 45.100 0.168 0.000 0.620 366 G HN 0.504 nan 8.290 nan 0.000 0.529 367 F N 2.318 122.266 119.950 -0.005 0.000 2.060 367 F HA -0.008 4.517 4.527 -0.003 0.000 0.295 367 F C 2.810 178.623 175.800 0.021 0.000 1.120 367 F CA 3.040 61.031 58.000 -0.015 0.000 1.205 367 F CB -0.642 38.286 39.000 -0.120 0.000 0.986 367 F HN 0.485 nan 8.300 nan 0.000 0.470 368 V N -1.690 118.206 119.914 -0.030 0.000 2.828 368 V HA -0.227 3.890 4.120 -0.005 0.000 0.260 368 V C 1.520 177.528 176.094 -0.143 0.000 1.101 368 V CA 2.083 64.306 62.300 -0.129 0.000 1.123 368 V CB -1.144 30.674 31.823 -0.007 0.000 0.704 368 V HN 0.288 nan 8.190 nan 0.000 0.493 369 D N 0.658 121.002 120.400 -0.093 0.000 2.371 369 D HA 0.147 4.784 4.640 -0.005 0.000 0.221 369 D C 0.845 177.018 176.300 -0.211 0.000 0.986 369 D CA 0.540 54.445 54.000 -0.159 0.000 0.899 369 D CB -0.034 40.626 40.800 -0.233 0.000 0.902 369 D HN 0.474 nan 8.370 nan 0.000 0.530 370 L N 0.544 121.657 121.223 -0.184 0.000 2.439 370 L HA 0.194 4.531 4.340 -0.005 0.000 0.259 370 L C 1.265 178.053 176.870 -0.137 0.000 1.129 370 L CA -0.721 54.037 54.840 -0.136 0.000 0.803 370 L CB 0.737 42.715 42.059 -0.136 0.000 1.161 370 L HN -0.105 nan 8.230 nan 0.000 0.462 371 T N -1.555 112.967 114.554 -0.053 0.000 2.813 371 T HA 0.085 4.432 4.350 -0.005 0.000 0.297 371 T C 0.921 175.598 174.700 -0.039 0.000 1.036 371 T CA -0.573 61.508 62.100 -0.031 0.000 1.044 371 T CB 0.790 69.670 68.868 0.019 0.000 0.993 371 T HN 0.479 nan 8.240 nan 0.000 0.535 372 L N 0.607 121.819 121.223 -0.018 0.000 2.079 372 L HA -0.116 4.221 4.340 -0.005 0.000 0.210 372 L C 2.588 179.477 176.870 0.030 0.000 1.081 372 L CA 1.921 56.757 54.840 -0.008 0.000 0.752 372 L CB -1.114 40.950 42.059 0.009 0.000 0.896 372 L HN 0.961 nan 8.230 nan 0.000 0.433 373 H N -0.830 118.213 119.070 -0.047 0.000 2.357 373 H HA -0.137 4.416 4.556 -0.005 0.000 0.301 373 H C 1.469 176.761 175.328 -0.060 0.000 1.082 373 H CA 1.884 57.899 56.048 -0.054 0.000 1.342 373 H CB 0.150 29.863 29.762 -0.083 0.000 1.389 373 H HN 0.385 nan 8.280 nan 0.000 0.511 374 D N 0.556 120.987 120.400 0.052 0.000 2.144 374 D HA -0.110 4.527 4.640 -0.005 0.000 0.200 374 D C 2.400 178.772 176.300 0.120 0.000 0.978 374 D CA 0.665 54.703 54.000 0.064 0.000 0.833 374 D CB -0.158 40.838 40.800 0.327 0.000 0.961 374 D HN 0.540 nan 8.370 nan 0.000 0.470 375 Q N 0.282 120.080 119.800 -0.003 0.000 2.020 375 Q HA -0.102 4.235 4.340 -0.005 0.000 0.202 375 Q C 2.415 178.527 176.000 0.186 0.000 0.982 375 Q CA 0.914 56.706 55.803 -0.018 0.000 0.838 375 Q CB -0.059 28.532 28.738 -0.245 0.000 0.899 375 Q HN 0.115 nan 8.270 nan 0.000 0.423 376 V N 0.305 120.260 119.914 0.068 0.000 2.252 376 V HA -0.327 3.791 4.120 -0.005 0.000 0.249 376 V C 2.148 178.264 176.094 0.036 0.000 1.056 376 V CA 2.436 64.761 62.300 0.041 0.000 1.022 376 V CB -0.673 31.125 31.823 -0.042 0.000 0.641 376 V HN 0.460 nan 8.190 nan 0.000 0.445 377 H N -0.513 118.468 119.070 -0.148 0.000 2.352 377 H HA -0.130 4.424 4.556 -0.004 0.000 0.299 377 H C 2.106 177.468 175.328 0.057 0.000 1.097 377 H CA 1.903 57.863 56.048 -0.146 0.000 1.311 377 H CB -0.124 29.416 29.762 -0.370 0.000 1.377 377 H HN 0.319 nan 8.280 nan 0.000 0.504 378 L N -0.303 121.099 121.223 0.297 0.000 2.046 378 L HA -0.182 4.155 4.340 -0.005 0.000 0.208 378 L C 2.421 179.419 176.870 0.212 0.000 1.077 378 L CA 1.139 56.168 54.840 0.315 0.000 0.747 378 L CB -0.371 41.957 42.059 0.449 0.000 0.896 378 L HN 0.355 nan 8.230 nan 0.000 0.432 379 L N -0.671 120.690 121.223 0.229 0.000 2.156 379 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 379 L C 2.523 179.545 176.870 0.253 0.000 1.095 379 L CA 1.025 55.999 54.840 0.223 0.000 0.770 379 L CB -0.357 41.829 42.059 0.211 0.000 0.914 379 L HN 0.277 nan 8.230 nan 0.000 0.439 380 E N -0.881 119.399 120.200 0.134 0.000 2.106 380 E HA -0.211 4.136 4.350 -0.005 0.000 0.192 380 E C 2.246 178.936 176.600 0.150 0.000 0.984 380 E CA 1.396 57.870 56.400 0.123 0.000 0.806 380 E CB -0.072 29.552 29.700 -0.126 0.000 0.750 380 E HN 0.267 nan 8.360 nan 0.000 0.458 381 S N -0.499 115.202 115.700 0.002 0.000 2.470 381 S HA 0.058 4.525 4.470 -0.005 0.000 0.225 381 S C 1.583 176.258 174.600 0.125 0.000 1.006 381 S CA 0.784 59.017 58.200 0.055 0.000 0.934 381 S CB 0.230 63.383 63.200 -0.077 0.000 0.778 381 S HN 0.283 nan 8.310 nan 0.000 0.517 382 A N 0.711 123.608 122.820 0.127 0.000 2.508 382 A HA 0.271 4.588 4.320 -0.005 0.000 0.250 382 A C 1.578 179.192 177.584 0.050 0.000 1.208 382 A CA 0.013 52.082 52.037 0.052 0.000 0.960 382 A CB -0.605 18.443 19.000 0.080 0.000 1.099 382 A HN 0.818 nan 8.150 nan 0.000 0.542 383 W N -0.324 121.025 121.300 0.081 0.000 2.304 383 W HA -0.272 4.385 4.660 -0.005 0.000 0.315 383 W C 1.110 177.653 176.519 0.041 0.000 1.233 383 W CA 1.511 58.894 57.345 0.062 0.000 1.261 383 W CB -1.082 28.420 29.460 0.070 0.000 1.150 383 W HN 0.301 nan 8.180 nan 0.000 0.494 384 L N 1.813 122.550 121.223 -0.810 0.000 2.109 384 L HA -0.074 4.263 4.340 -0.005 0.000 0.207 384 L C 2.623 179.300 176.870 -0.322 0.000 1.086 384 L CA 2.060 56.445 54.840 -0.758 0.000 0.760 384 L CB -1.040 40.270 42.059 -1.248 0.000 0.910 384 L HN -0.001 nan 8.230 nan 0.000 0.437 385 E N -0.395 119.641 120.200 -0.273 0.000 2.085 385 E HA -0.247 4.101 4.350 -0.005 0.000 0.194 385 E C 2.232 178.785 176.600 -0.077 0.000 0.994 385 E CA 1.782 58.093 56.400 -0.147 0.000 0.801 385 E CB -0.228 29.408 29.700 -0.107 0.000 0.743 385 E HN 0.546 nan 8.360 nan 0.000 0.453 386 I N 0.888 121.423 120.570 -0.057 0.000 2.315 386 I HA -0.263 3.904 4.170 -0.005 0.000 0.248 386 I C 2.312 178.401 176.117 -0.048 0.000 1.117 386 I CA 0.881 62.140 61.300 -0.067 0.000 1.404 386 I CB -0.175 37.780 38.000 -0.074 0.000 1.071 386 I HN 0.107 nan 8.210 nan 0.000 0.419 387 L N -0.285 120.941 121.223 0.005 0.000 2.056 387 L HA -0.204 4.134 4.340 -0.005 0.000 0.207 387 L C 2.653 179.525 176.870 0.004 0.000 1.078 387 L CA 1.372 56.235 54.840 0.038 0.000 0.749 387 L CB -0.382 41.755 42.059 0.130 0.000 0.901 387 L HN 0.268 nan 8.230 nan 0.000 0.433 388 M N -0.687 118.896 119.600 -0.028 0.000 2.086 388 M HA -0.252 4.225 4.480 -0.005 0.000 0.261 388 M C 2.403 178.714 176.300 0.019 0.000 1.067 388 M CA 1.855 57.130 55.300 -0.043 0.000 1.116 388 M CB -0.349 32.205 32.600 -0.077 0.000 1.348 388 M HN 0.216 nan 8.290 nan 0.000 0.407 389 I N 0.263 120.882 120.570 0.081 0.000 2.361 389 I HA -0.186 3.981 4.170 -0.005 0.000 0.251 389 I C 2.224 178.554 176.117 0.355 0.000 1.133 389 I CA 1.372 62.819 61.300 0.245 0.000 1.413 389 I CB -0.324 37.815 38.000 0.233 0.000 1.073 389 I HN 0.297 nan 8.210 nan 0.000 0.424 390 G N 0.844 109.785 108.800 0.234 0.000 2.418 390 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.217 390 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.217 390 G C 1.528 176.490 174.900 0.105 0.000 1.158 390 G CA 0.812 46.065 45.100 0.255 0.000 0.771 390 G HN 0.371 nan 8.290 nan 0.000 0.545 391 L N 1.323 122.540 121.223 -0.011 0.000 1.961 391 L HA -0.093 4.245 4.340 -0.005 0.000 0.210 391 L C 3.102 179.888 176.870 -0.141 0.000 1.072 391 L CA 2.285 57.017 54.840 -0.180 0.000 0.749 391 L CB -0.763 41.095 42.059 -0.335 0.000 0.889 391 L HN 0.155 nan 8.230 nan 0.000 0.432 392 V N -1.710 118.181 119.914 -0.038 0.000 2.380 392 V HA -0.360 3.757 4.120 -0.005 0.000 0.251 392 V C 2.307 178.481 176.094 0.132 0.000 1.063 392 V CA 2.272 64.592 62.300 0.034 0.000 1.055 392 V CB -1.987 29.904 31.823 0.113 0.000 0.657 392 V HN 0.791 nan 8.190 nan 0.000 0.455 393 W N 3.208 124.475 121.300 -0.054 0.000 2.355 393 W HA -0.211 4.447 4.660 -0.003 0.000 0.309 393 W C 2.662 178.998 176.519 -0.304 0.000 1.206 393 W CA 2.243 59.401 57.345 -0.311 0.000 1.284 393 W CB -0.033 28.840 29.460 -0.979 0.000 1.145 393 W HN 0.358 nan 8.180 nan 0.000 0.502 394 R N -0.034 120.173 120.500 -0.490 0.000 2.313 394 R HA 0.121 4.458 4.340 -0.005 0.000 0.199 394 R C 1.555 177.672 176.300 -0.305 0.000 0.958 394 R CA 1.060 56.838 56.100 -0.537 0.000 1.047 394 R CB -0.480 29.631 30.300 -0.315 0.000 0.955 394 R HN -0.125 nan 8.270 nan 0.000 0.481 395 S N 0.598 116.156 115.700 -0.238 0.000 2.556 395 S HA 0.173 4.640 4.470 -0.005 0.000 0.216 395 S C 1.448 175.990 174.600 -0.097 0.000 0.970 395 S CA -0.216 57.909 58.200 -0.125 0.000 0.912 395 S CB 0.051 63.139 63.200 -0.187 0.000 0.790 395 S HN 0.244 nan 8.310 nan 0.000 0.504 396 M N 1.541 121.018 119.600 -0.204 0.000 2.082 396 M HA -0.150 4.328 4.480 -0.005 0.000 0.258 396 M C 0.888 177.064 176.300 -0.206 0.000 1.069 396 M CA 1.525 56.712 55.300 -0.188 0.000 1.102 396 M CB -0.165 32.248 32.600 -0.312 0.000 1.336 396 M HN 0.233 nan 8.290 nan 0.000 0.404 397 E N -0.454 119.554 120.200 -0.320 0.000 2.303 397 E HA 0.025 4.373 4.350 -0.005 0.000 0.211 397 E C -0.553 175.646 176.600 -0.668 0.000 1.223 397 E CA 0.216 56.354 56.400 -0.436 0.000 1.344 397 E CB -0.250 29.147 29.700 -0.505 0.000 1.299 397 E HN 0.557 nan 8.360 nan 0.000 0.441 398 H N 0.245 119.237 119.070 -0.130 0.000 2.695 398 H HA 0.208 4.762 4.556 -0.005 0.000 0.222 398 H C -2.589 172.688 175.328 -0.084 0.000 1.412 398 H CA -1.999 53.987 56.048 -0.103 0.000 1.347 398 H CB 0.519 30.211 29.762 -0.117 0.000 1.858 398 H HN 0.078 nan 8.280 nan 0.000 0.519 399 P HA -0.107 nan 4.420 nan 0.000 0.257 399 P C 1.200 178.502 177.300 0.003 0.000 1.144 399 P CA 1.808 64.898 63.100 -0.015 0.000 0.761 399 P CB 0.304 31.988 31.700 -0.026 0.000 0.734 400 G N 1.947 110.743 108.800 -0.007 0.000 2.166 400 G HA2 -0.287 3.671 3.960 -0.005 0.000 0.260 400 G HA3 -0.287 3.671 3.960 -0.005 0.000 0.260 400 G C -0.030 174.872 174.900 0.002 0.000 0.986 400 G CA 0.204 45.305 45.100 0.001 0.000 0.683 400 G HN 0.569 nan 8.290 nan 0.000 0.527 401 K N -0.831 119.563 120.400 -0.011 0.000 2.435 401 K HA 0.729 5.046 4.320 -0.005 0.000 0.251 401 K C -0.509 176.024 176.600 -0.111 0.000 0.954 401 K CA -0.960 55.308 56.287 -0.032 0.000 0.820 401 K CB 2.094 34.593 32.500 -0.002 0.000 1.292 401 K HN 0.064 nan 8.250 nan 0.000 0.436 402 L N 3.061 124.185 121.223 -0.165 0.000 2.298 402 L HA 0.388 4.726 4.340 -0.005 0.000 0.284 402 L C -0.470 176.260 176.870 -0.233 0.000 1.013 402 L CA -0.740 53.914 54.840 -0.309 0.000 0.824 402 L CB 1.277 43.019 42.059 -0.528 0.000 1.221 402 L HN 0.436 nan 8.230 nan 0.000 0.418 403 L N 3.350 124.385 121.223 -0.314 0.000 2.423 403 L HA 0.201 4.539 4.340 -0.005 0.000 0.249 403 L C 0.756 177.488 176.870 -0.231 0.000 1.276 403 L CA 0.108 54.782 54.840 -0.278 0.000 1.199 403 L CB -0.230 41.601 42.059 -0.380 0.000 1.407 403 L HN 0.483 nan 8.230 nan 0.000 0.410 404 F N 2.053 121.907 119.950 -0.161 0.000 2.161 404 F HA -0.084 4.440 4.527 -0.004 0.000 0.300 404 F C 1.490 177.224 175.800 -0.110 0.000 1.089 404 F CA 1.227 59.161 58.000 -0.109 0.000 1.282 404 F CB -0.103 38.857 39.000 -0.066 0.000 1.010 404 F HN 0.514 nan 8.300 nan 0.000 0.485 405 A N -1.896 120.940 122.820 0.026 0.000 2.609 405 A HA 0.511 4.828 4.320 -0.005 0.000 0.291 405 A C -2.105 175.338 177.584 -0.236 0.000 1.096 405 A CA -1.100 50.869 52.037 -0.113 0.000 0.684 405 A CB 0.462 19.424 19.000 -0.063 0.000 1.282 405 A HN -0.168 nan 8.150 nan 0.000 0.412 406 P HA -0.108 nan 4.420 nan 0.000 0.219 406 P C 0.509 177.631 177.300 -0.296 0.000 1.146 406 P CA 1.609 64.441 63.100 -0.446 0.000 0.808 406 P CB 0.099 31.332 31.700 -0.777 0.000 0.779 407 N N -0.495 118.042 118.700 -0.272 0.000 2.389 407 N HA 0.151 4.888 4.740 -0.005 0.000 0.260 407 N C -0.329 175.189 175.510 0.013 0.000 1.191 407 N CA -0.178 52.849 53.050 -0.038 0.000 0.885 407 N CB 0.083 38.644 38.487 0.123 0.000 1.162 407 N HN 0.039 nan 8.380 nan 0.000 0.512 408 L N 0.240 121.460 121.223 -0.005 0.000 2.367 408 L HA 0.407 4.744 4.340 -0.005 0.000 0.263 408 L C -2.028 174.888 176.870 0.077 0.000 1.473 408 L CA -0.539 54.343 54.840 0.071 0.000 0.807 408 L CB 0.782 42.901 42.059 0.100 0.000 0.968 408 L HN 0.071 nan 8.230 nan 0.000 0.520 409 L N 3.272 124.515 121.223 0.033 0.000 2.264 409 L HA 0.659 4.996 4.340 -0.005 0.000 0.287 409 L C -1.079 175.833 176.870 0.071 0.000 1.039 409 L CA 0.087 54.922 54.840 -0.008 0.000 0.829 409 L CB 0.691 42.676 42.059 -0.124 0.000 1.211 409 L HN 0.472 nan 8.230 nan 0.000 0.427 410 L N 3.398 124.695 121.223 0.124 0.000 2.358 410 L HA 0.689 5.027 4.340 -0.005 0.000 0.268 410 L C -0.690 176.251 176.870 0.117 0.000 1.032 410 L CA -0.992 53.939 54.840 0.152 0.000 0.805 410 L CB 1.644 43.810 42.059 0.178 0.000 1.253 410 L HN 0.595 nan 8.230 nan 0.000 0.452 411 D N -1.474 119.022 120.400 0.161 0.000 2.493 411 D HA 0.281 4.918 4.640 -0.005 0.000 0.239 411 D C 0.623 177.069 176.300 0.243 0.000 1.049 411 D CA -0.960 53.121 54.000 0.136 0.000 1.008 411 D CB 1.204 42.061 40.800 0.095 0.000 1.398 411 D HN 0.402 nan 8.370 nan 0.000 0.513 412 R N 0.162 120.791 120.500 0.214 0.000 2.191 412 R HA -0.305 4.032 4.340 -0.005 0.000 0.248 412 R C 1.267 177.674 176.300 0.179 0.000 1.127 412 R CA 2.469 58.724 56.100 0.258 0.000 0.943 412 R CB -0.484 29.899 30.300 0.139 0.000 0.891 412 R HN 0.530 nan 8.270 nan 0.000 0.439 413 N N 0.625 119.391 118.700 0.111 0.000 2.036 413 N HA -0.218 4.519 4.740 -0.005 0.000 0.195 413 N C 1.771 177.299 175.510 0.030 0.000 1.037 413 N CA 1.780 54.866 53.050 0.060 0.000 0.855 413 N CB -0.497 38.028 38.487 0.063 0.000 1.033 413 N HN 0.489 nan 8.380 nan 0.000 0.423 414 Q N -0.089 119.753 119.800 0.070 0.000 2.443 414 Q HA -0.036 4.301 4.340 -0.005 0.000 0.213 414 Q C 1.909 177.786 176.000 -0.205 0.000 0.982 414 Q CA 0.980 56.790 55.803 0.011 0.000 0.894 414 Q CB -0.251 28.532 28.738 0.074 0.000 0.947 414 Q HN 0.454 nan 8.270 nan 0.000 0.480 415 G N 0.760 109.409 108.800 -0.252 0.000 2.511 415 G HA2 -0.168 3.790 3.960 -0.005 0.000 0.217 415 G HA3 -0.168 3.790 3.960 -0.005 0.000 0.217 415 G C 1.179 175.793 174.900 -0.477 0.000 1.133 415 G CA 0.047 44.653 45.100 -0.824 0.000 0.792 415 G HN 0.185 nan 8.290 nan 0.000 0.539 416 K N 0.823 121.087 120.400 -0.226 0.000 2.362 416 K HA -0.007 4.310 4.320 -0.005 0.000 0.200 416 K C 2.559 179.091 176.600 -0.113 0.000 1.046 416 K CA 0.740 56.947 56.287 -0.133 0.000 0.952 416 K CB -0.035 32.431 32.500 -0.058 0.000 0.753 416 K HN 0.279 nan 8.250 nan 0.000 0.466 417 S N 0.638 116.258 115.700 -0.133 0.000 2.419 417 S HA -0.086 4.381 4.470 -0.005 0.000 0.235 417 S C 0.708 175.257 174.600 -0.085 0.000 1.019 417 S CA 0.647 58.801 58.200 -0.077 0.000 0.982 417 S CB 0.144 63.295 63.200 -0.082 0.000 0.789 417 S HN -0.014 nan 8.310 nan 0.000 0.490 418 V N 1.596 121.424 119.914 -0.143 0.000 2.555 418 V HA 0.390 4.507 4.120 -0.005 0.000 0.302 418 V C -0.068 176.007 176.094 -0.032 0.000 1.038 418 V CA -1.102 61.153 62.300 -0.075 0.000 0.887 418 V CB 1.737 33.519 31.823 -0.068 0.000 0.991 418 V HN 0.298 nan 8.190 nan 0.000 0.434 419 E N 2.415 122.620 120.200 0.009 0.000 2.465 419 E HA 0.267 4.614 4.350 -0.005 0.000 0.260 419 E C 1.254 177.915 176.600 0.102 0.000 0.980 419 E CA 0.999 57.410 56.400 0.018 0.000 0.927 419 E CB 0.487 30.178 29.700 -0.015 0.000 0.934 419 E HN 1.118 nan 8.360 nan 0.000 0.459 420 G N 4.074 112.912 108.800 0.063 0.000 2.187 420 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.261 420 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.261 420 G C 0.555 175.500 174.900 0.076 0.000 1.000 420 G CA 0.905 46.065 45.100 0.101 0.000 0.718 420 G HN 0.616 nan 8.290 nan 0.000 0.519 421 M N -0.040 119.535 119.600 -0.042 0.000 2.325 421 M HA 0.226 4.703 4.480 -0.005 0.000 0.265 421 M C 2.504 178.626 176.300 -0.297 0.000 1.094 421 M CA 2.055 57.182 55.300 -0.288 0.000 1.161 421 M CB -0.080 32.282 32.600 -0.396 0.000 1.358 421 M HN 0.261 nan 8.290 nan 0.000 0.446 422 V N 1.696 121.472 119.914 -0.230 0.000 2.380 422 V HA -0.270 3.847 4.120 -0.005 0.000 0.251 422 V C 2.372 178.478 176.094 0.019 0.000 1.063 422 V CA 2.113 64.338 62.300 -0.124 0.000 1.055 422 V CB -1.771 30.009 31.823 -0.071 0.000 0.657 422 V HN 0.552 nan 8.190 nan 0.000 0.455 423 E N 0.886 121.091 120.200 0.009 0.000 2.051 423 E HA -0.207 4.140 4.350 -0.005 0.000 0.192 423 E C 2.217 178.861 176.600 0.074 0.000 0.991 423 E CA 1.705 58.132 56.400 0.045 0.000 0.799 423 E CB -0.596 29.127 29.700 0.037 0.000 0.748 423 E HN 0.590 nan 8.360 nan 0.000 0.449 424 I N 0.258 120.862 120.570 0.056 0.000 2.315 424 I HA -0.197 3.970 4.170 -0.005 0.000 0.248 424 I C 2.522 178.764 176.117 0.208 0.000 1.117 424 I CA 1.071 62.419 61.300 0.079 0.000 1.404 424 I CB -0.346 37.655 38.000 0.002 0.000 1.071 424 I HN -0.053 nan 8.210 nan 0.000 0.419 425 F N 1.226 121.158 119.950 -0.029 0.000 2.102 425 F HA -0.285 4.239 4.527 -0.004 0.000 0.298 425 F C 2.427 178.226 175.800 -0.001 0.000 1.105 425 F CA 1.000 58.999 58.000 -0.002 0.000 1.239 425 F CB -0.165 38.837 39.000 0.003 0.000 0.991 425 F HN 0.139 nan 8.300 nan 0.000 0.474 426 D N 0.172 120.691 120.400 0.198 0.000 2.123 426 D HA -0.213 4.424 4.640 -0.005 0.000 0.196 426 D C 2.258 178.603 176.300 0.075 0.000 0.992 426 D CA 1.455 55.517 54.000 0.104 0.000 0.833 426 D CB -0.359 40.492 40.800 0.085 0.000 0.954 426 D HN 0.307 nan 8.370 nan 0.000 0.455 427 M N 0.114 119.776 119.600 0.103 0.000 2.086 427 M HA -0.134 4.343 4.480 -0.005 0.000 0.261 427 M C 2.448 178.821 176.300 0.121 0.000 1.067 427 M CA 1.060 56.451 55.300 0.153 0.000 1.116 427 M CB -0.307 32.404 32.600 0.184 0.000 1.348 427 M HN -0.001 nan 8.290 nan 0.000 0.407 428 L N 0.154 121.400 121.223 0.039 0.000 1.989 428 L HA -0.262 4.076 4.340 -0.005 0.000 0.211 428 L C 2.433 179.258 176.870 -0.075 0.000 1.071 428 L CA 1.401 56.215 54.840 -0.044 0.000 0.749 428 L CB -0.810 41.168 42.059 -0.135 0.000 0.890 428 L HN 0.330 nan 8.230 nan 0.000 0.431 429 L N -0.431 120.746 121.223 -0.077 0.000 2.081 429 L HA -0.261 4.076 4.340 -0.005 0.000 0.212 429 L C 2.860 179.687 176.870 -0.071 0.000 1.080 429 L CA 1.276 56.069 54.840 -0.079 0.000 0.754 429 L CB -0.752 41.279 42.059 -0.047 0.000 0.893 429 L HN 0.296 nan 8.230 nan 0.000 0.433 430 A N -0.529 122.257 122.820 -0.057 0.000 1.902 430 A HA -0.200 4.117 4.320 -0.005 0.000 0.217 430 A C 2.361 179.850 177.584 -0.160 0.000 1.181 430 A CA 2.321 54.301 52.037 -0.095 0.000 0.623 430 A CB -0.875 18.063 19.000 -0.104 0.000 0.818 430 A HN 0.411 nan 8.150 nan 0.000 0.443 431 T N -0.686 113.769 114.554 -0.165 0.000 2.708 431 T HA -0.127 4.220 4.350 -0.005 0.000 0.266 431 T C 2.259 176.720 174.700 -0.399 0.000 1.037 431 T CA 1.650 63.558 62.100 -0.319 0.000 1.146 431 T CB -0.383 68.345 68.868 -0.234 0.000 0.865 431 T HN 0.473 nan 8.240 nan 0.000 0.435 432 S N 0.664 116.243 115.700 -0.201 0.000 2.368 432 S HA -0.124 4.344 4.470 -0.005 0.000 0.225 432 S C 2.386 176.963 174.600 -0.039 0.000 1.030 432 S CA 1.459 59.612 58.200 -0.078 0.000 0.999 432 S CB -0.485 62.674 63.200 -0.067 0.000 0.844 432 S HN 0.436 nan 8.310 nan 0.000 0.459 433 S N 0.928 116.586 115.700 -0.070 0.000 2.368 433 S HA -0.066 4.401 4.470 -0.005 0.000 0.225 433 S C 1.894 176.478 174.600 -0.026 0.000 1.030 433 S CA 1.344 59.519 58.200 -0.043 0.000 0.999 433 S CB -0.404 62.765 63.200 -0.052 0.000 0.844 433 S HN 0.487 nan 8.310 nan 0.000 0.459 434 R N 1.231 121.683 120.500 -0.081 0.000 2.080 434 R HA -0.047 4.290 4.340 -0.005 0.000 0.236 434 R C 1.715 178.072 176.300 0.096 0.000 1.137 434 R CA 1.665 57.732 56.100 -0.055 0.000 0.943 434 R CB -1.046 29.153 30.300 -0.167 0.000 0.846 434 R HN 0.307 nan 8.270 nan 0.000 0.431 435 F N 0.802 120.770 119.950 0.030 0.000 2.126 435 F HA -0.063 4.462 4.527 -0.004 0.000 0.299 435 F C 2.468 178.296 175.800 0.046 0.000 1.096 435 F CA 1.508 59.547 58.000 0.066 0.000 1.255 435 F CB -0.930 38.140 39.000 0.116 0.000 0.997 435 F HN 0.127 nan 8.300 nan 0.000 0.479 436 R N 0.063 120.686 120.500 0.206 0.000 2.082 436 R HA -0.231 4.106 4.340 -0.005 0.000 0.234 436 R C 2.390 178.731 176.300 0.068 0.000 1.136 436 R CA 1.892 58.042 56.100 0.084 0.000 0.935 436 R CB -0.562 29.750 30.300 0.020 0.000 0.842 436 R HN 0.242 nan 8.270 nan 0.000 0.430 437 M N 0.004 119.640 119.600 0.059 0.000 2.106 437 M HA -0.243 4.234 4.480 -0.005 0.000 0.259 437 M C 1.927 178.261 176.300 0.057 0.000 1.068 437 M CA 1.880 57.205 55.300 0.041 0.000 1.100 437 M CB 0.036 32.652 32.600 0.027 0.000 1.351 437 M HN 0.263 nan 8.290 nan 0.000 0.404 438 M N -0.488 119.171 119.600 0.098 0.000 2.619 438 M HA -0.037 4.440 4.480 -0.005 0.000 0.251 438 M C 0.358 176.709 176.300 0.085 0.000 1.106 438 M CA 0.254 55.614 55.300 0.098 0.000 1.086 438 M CB -0.194 32.495 32.600 0.148 0.000 1.465 438 M HN 0.344 nan 8.290 nan 0.000 0.506 439 N N 2.256 121.007 118.700 0.086 0.000 2.727 439 N HA -0.160 4.577 4.740 -0.005 0.000 0.251 439 N C -0.834 174.724 175.510 0.080 0.000 1.040 439 N CA 0.188 53.279 53.050 0.068 0.000 0.712 439 N CB -0.752 37.760 38.487 0.041 0.000 0.912 439 N HN 0.219 nan 8.380 nan 0.000 0.545 440 L N 1.318 122.604 121.223 0.105 0.000 2.490 440 L HA 0.071 4.409 4.340 -0.005 0.000 0.274 440 L C 0.550 177.496 176.870 0.126 0.000 1.201 440 L CA 0.815 55.687 54.840 0.052 0.000 0.869 440 L CB 0.706 42.706 42.059 -0.097 0.000 1.123 440 L HN 0.135 nan 8.230 nan 0.000 0.484 441 Q N 3.165 122.984 119.800 0.033 0.000 2.214 441 Q HA 0.335 4.672 4.340 -0.005 0.000 0.251 441 Q C 0.985 176.943 176.000 -0.071 0.000 0.936 441 Q CA 0.282 56.120 55.803 0.059 0.000 0.894 441 Q CB 1.317 30.070 28.738 0.025 0.000 1.252 441 Q HN 0.880 nan 8.270 nan 0.000 0.448 442 G N 1.427 110.240 108.800 0.022 0.000 2.440 442 G HA2 -0.293 3.665 3.960 -0.005 0.000 0.218 442 G HA3 -0.293 3.665 3.960 -0.005 0.000 0.218 442 G C 0.895 175.723 174.900 -0.120 0.000 1.154 442 G CA 0.871 45.896 45.100 -0.126 0.000 0.767 442 G HN 0.548 nan 8.290 nan 0.000 0.552 443 E N 0.838 121.009 120.200 -0.048 0.000 2.110 443 E HA -0.058 4.289 4.350 -0.005 0.000 0.193 443 E C 2.382 178.926 176.600 -0.094 0.000 0.988 443 E CA 1.252 57.623 56.400 -0.049 0.000 0.804 443 E CB -0.194 29.500 29.700 -0.010 0.000 0.745 443 E HN 0.633 nan 8.360 nan 0.000 0.458 444 E N -0.304 119.831 120.200 -0.108 0.000 2.107 444 E HA -0.138 4.209 4.350 -0.005 0.000 0.191 444 E C 1.791 178.263 176.600 -0.213 0.000 0.982 444 E CA 0.700 57.023 56.400 -0.128 0.000 0.809 444 E CB -0.226 29.410 29.700 -0.106 0.000 0.756 444 E HN 0.257 nan 8.360 nan 0.000 0.459 445 F N 2.055 121.700 119.950 -0.508 0.000 2.102 445 F HA -0.209 4.316 4.527 -0.004 0.000 0.298 445 F C 2.191 177.723 175.800 -0.448 0.000 1.105 445 F CA 1.523 59.111 58.000 -0.687 0.000 1.239 445 F CB -0.414 37.742 39.000 -1.406 0.000 0.991 445 F HN -0.093 nan 8.300 nan 0.000 0.474 446 V N -2.011 117.526 119.914 -0.629 0.000 2.809 446 V HA -0.183 3.934 4.120 -0.005 0.000 0.256 446 V C 2.255 178.161 176.094 -0.315 0.000 1.080 446 V CA 1.571 63.544 62.300 -0.544 0.000 1.102 446 V CB -1.816 29.875 31.823 -0.221 0.000 0.705 446 V HN 0.519 nan 8.190 nan 0.000 0.475 447 C N 0.005 119.158 119.300 -0.245 0.000 2.475 447 C HA 0.154 4.612 4.460 -0.005 0.000 0.279 447 C C 2.688 177.583 174.990 -0.158 0.000 1.322 447 C CA 0.779 59.708 59.018 -0.149 0.000 1.734 447 C CB -0.965 26.714 27.740 -0.102 0.000 2.005 447 C HN 0.595 nan 8.230 nan 0.000 0.495 448 L N 0.805 121.895 121.223 -0.222 0.000 2.046 448 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 448 L C 2.627 179.392 176.870 -0.174 0.000 1.077 448 L CA 1.603 56.343 54.840 -0.167 0.000 0.747 448 L CB -0.715 41.254 42.059 -0.150 0.000 0.896 448 L HN 0.370 nan 8.230 nan 0.000 0.432 449 K N -0.261 119.939 120.400 -0.334 0.000 2.147 449 K HA -0.144 4.174 4.320 -0.005 0.000 0.205 449 K C 2.183 178.799 176.600 0.027 0.000 1.049 449 K CA 1.456 57.598 56.287 -0.242 0.000 0.936 449 K CB 0.092 32.280 32.500 -0.520 0.000 0.722 449 K HN 0.105 nan 8.250 nan 0.000 0.446 450 S N 0.601 116.317 115.700 0.027 0.000 2.406 450 S HA 0.008 4.475 4.470 -0.005 0.000 0.228 450 S C 1.741 176.339 174.600 -0.003 0.000 1.020 450 S CA 0.782 59.007 58.200 0.042 0.000 0.965 450 S CB -0.088 63.092 63.200 -0.033 0.000 0.798 450 S HN 0.263 nan 8.310 nan 0.000 0.488 451 I N 1.242 121.798 120.570 -0.025 0.000 2.315 451 I HA -0.163 4.004 4.170 -0.005 0.000 0.248 451 I C 1.927 178.039 176.117 -0.009 0.000 1.117 451 I CA 1.060 62.347 61.300 -0.022 0.000 1.404 451 I CB -0.295 37.691 38.000 -0.024 0.000 1.071 451 I HN 0.268 nan 8.210 nan 0.000 0.419 452 I N 0.109 120.680 120.570 0.002 0.000 2.142 452 I HA -0.310 3.857 4.170 -0.005 0.000 0.240 452 I C 2.556 178.697 176.117 0.040 0.000 1.078 452 I CA 1.200 62.508 61.300 0.013 0.000 1.343 452 I CB -0.355 37.651 38.000 0.009 0.000 1.046 452 I HN 0.227 nan 8.210 nan 0.000 0.405 453 L N 0.989 122.264 121.223 0.086 0.000 2.013 453 L HA -0.228 4.110 4.340 -0.005 0.000 0.212 453 L C 2.249 179.168 176.870 0.081 0.000 1.073 453 L CA 2.029 56.931 54.840 0.103 0.000 0.753 453 L CB -0.529 41.583 42.059 0.089 0.000 0.890 453 L HN 0.149 nan 8.230 nan 0.000 0.432 454 L N -0.699 120.547 121.223 0.039 0.000 2.179 454 L HA -0.092 4.246 4.340 -0.005 0.000 0.208 454 L C 2.341 179.193 176.870 -0.030 0.000 1.096 454 L CA 1.240 56.092 54.840 0.020 0.000 0.779 454 L CB -0.694 41.349 42.059 -0.027 0.000 0.922 454 L HN 0.477 nan 8.230 nan 0.000 0.443 455 N N -0.481 118.195 118.700 -0.040 0.000 2.415 455 N HA -0.084 4.654 4.740 -0.005 0.000 0.176 455 N C 1.760 177.201 175.510 -0.114 0.000 1.042 455 N CA 0.579 53.571 53.050 -0.096 0.000 0.902 455 N CB 0.365 38.804 38.487 -0.080 0.000 0.986 455 N HN 0.132 nan 8.380 nan 0.000 0.447 456 S N -0.256 115.424 115.700 -0.035 0.000 2.353 456 S HA -0.080 4.388 4.470 -0.005 0.000 0.222 456 S C 1.612 176.229 174.600 0.027 0.000 1.035 456 S CA 1.563 59.754 58.200 -0.015 0.000 1.025 456 S CB -0.449 62.764 63.200 0.021 0.000 0.902 456 S HN 0.587 nan 8.310 nan 0.000 0.440 457 G N -0.062 108.816 108.800 0.129 0.000 3.233 457 G HA2 0.164 4.121 3.960 -0.005 0.000 0.234 457 G HA3 0.164 4.121 3.960 -0.005 0.000 0.234 457 G C 1.029 176.220 174.900 0.484 0.000 1.137 457 G CA -0.011 45.277 45.100 0.312 0.000 0.763 457 G HN 0.366 nan 8.290 nan 0.000 0.549 458 V N -0.011 119.981 119.914 0.131 0.000 2.594 458 V HA -0.099 4.019 4.120 -0.005 0.000 0.253 458 V C 1.723 178.029 176.094 0.354 0.000 1.069 458 V CA 1.334 63.597 62.300 -0.062 0.000 1.082 458 V CB -0.389 31.291 31.823 -0.237 0.000 0.680 458 V HN 0.487 nan 8.190 nan 0.000 0.469 459 Y N 0.110 120.497 120.300 0.145 0.000 2.449 459 Y HA 0.241 4.788 4.550 -0.005 0.000 0.254 459 Y C 2.308 178.333 175.900 0.209 0.000 1.140 459 Y CA 0.512 58.704 58.100 0.154 0.000 1.272 459 Y CB -0.910 37.621 38.460 0.117 0.000 1.114 459 Y HN 0.502 nan 8.280 nan 0.000 0.525 460 T N -4.042 110.777 114.554 0.442 0.000 3.206 460 T HA 0.084 4.431 4.350 -0.005 0.000 0.253 460 T C 1.263 176.196 174.700 0.388 0.000 1.042 460 T CA 0.055 62.389 62.100 0.390 0.000 0.931 460 T CB -0.786 68.309 68.868 0.378 0.000 1.029 460 T HN -0.046 nan 8.240 nan 0.000 0.564 461 F N 1.331 121.345 119.950 0.108 0.000 2.416 461 F HA 0.435 4.958 4.527 -0.005 0.000 0.296 461 F C 0.746 176.526 175.800 -0.033 0.000 1.099 461 F CA -0.612 57.340 58.000 -0.081 0.000 1.427 461 F CB -0.269 38.726 39.000 -0.008 0.000 1.079 461 F HN 0.069 nan 8.300 nan 0.000 0.536 475 I N 1.688 122.078 120.570 -0.300 0.000 2.163 475 I HA -0.286 3.881 4.170 -0.005 0.000 0.243 475 I C 2.085 178.031 176.117 -0.284 0.000 1.085 475 I CA 1.769 62.838 61.300 -0.384 0.000 1.347 475 I CB -0.466 37.292 38.000 -0.404 0.000 1.044 475 I HN 0.444 nan 8.210 nan 0.000 0.408 476 H N 0.811 119.823 119.070 -0.096 0.000 2.387 476 H HA -0.082 4.470 4.556 -0.006 0.000 0.299 476 H C 2.435 177.723 175.328 -0.066 0.000 1.090 476 H CA 1.226 57.242 56.048 -0.053 0.000 1.332 476 H CB -0.277 29.474 29.762 -0.017 0.000 1.386 476 H HN 0.329 nan 8.280 nan 0.000 0.516 477 R N 0.039 120.555 120.500 0.027 0.000 2.081 477 R HA -0.071 4.266 4.340 -0.005 0.000 0.235 477 R C 2.431 178.696 176.300 -0.057 0.000 1.131 477 R CA 1.112 57.208 56.100 -0.007 0.000 0.960 477 R CB -0.144 30.156 30.300 -0.001 0.000 0.856 477 R HN 0.081 nan 8.270 nan 0.000 0.436 478 V N 1.370 121.193 119.914 -0.151 0.000 2.427 478 V HA -0.196 3.921 4.120 -0.005 0.000 0.248 478 V C 2.261 178.304 176.094 -0.084 0.000 1.051 478 V CA 1.421 63.633 62.300 -0.148 0.000 1.048 478 V CB -0.353 31.319 31.823 -0.253 0.000 0.666 478 V HN 0.288 nan 8.190 nan 0.000 0.456 479 L N -0.315 120.871 121.223 -0.061 0.000 2.046 479 L HA -0.176 4.162 4.340 -0.005 0.000 0.208 479 L C 2.374 179.243 176.870 -0.003 0.000 1.077 479 L CA 1.529 56.358 54.840 -0.018 0.000 0.747 479 L CB -0.625 41.451 42.059 0.029 0.000 0.896 479 L HN 0.321 nan 8.230 nan 0.000 0.432 480 D N -0.111 120.293 120.400 0.007 0.000 2.117 480 D HA -0.198 4.439 4.640 -0.005 0.000 0.197 480 D C 2.122 178.418 176.300 -0.006 0.000 0.987 480 D CA 1.085 55.088 54.000 0.005 0.000 0.829 480 D CB 0.025 40.829 40.800 0.008 0.000 0.961 480 D HN 0.025 nan 8.370 nan 0.000 0.460 481 K N 0.615 121.004 120.400 -0.018 0.000 2.032 481 K HA -0.031 4.286 4.320 -0.005 0.000 0.209 481 K C 2.070 178.655 176.600 -0.025 0.000 1.048 481 K CA 0.748 57.021 56.287 -0.024 0.000 0.927 481 K CB -0.344 32.135 32.500 -0.035 0.000 0.712 481 K HN 0.147 nan 8.250 nan 0.000 0.441 482 I N 0.127 120.680 120.570 -0.029 0.000 2.286 482 I HA -0.264 3.903 4.170 -0.005 0.000 0.248 482 I C 1.751 177.860 176.117 -0.014 0.000 1.115 482 I CA 1.392 62.674 61.300 -0.030 0.000 1.392 482 I CB -0.530 37.446 38.000 -0.039 0.000 1.065 482 I HN 0.208 nan 8.210 nan 0.000 0.418 483 T N 0.174 114.725 114.554 -0.005 0.000 2.746 483 T HA -0.165 4.182 4.350 -0.005 0.000 0.267 483 T C 1.478 176.190 174.700 0.020 0.000 1.039 483 T CA 1.479 63.584 62.100 0.008 0.000 1.142 483 T CB -0.316 68.558 68.868 0.011 0.000 0.866 483 T HN 0.298 nan 8.240 nan 0.000 0.444 484 D N 1.133 121.543 120.400 0.016 0.000 2.116 484 D HA -0.088 4.549 4.640 -0.005 0.000 0.193 484 D C 2.354 178.682 176.300 0.047 0.000 0.998 484 D CA 1.394 55.411 54.000 0.030 0.000 0.836 484 D CB -0.732 40.074 40.800 0.011 0.000 0.951 484 D HN 0.341 nan 8.370 nan 0.000 0.449 485 T N 0.998 115.562 114.554 0.016 0.000 2.746 485 T HA -0.092 4.255 4.350 -0.005 0.000 0.267 485 T C 2.237 176.973 174.700 0.060 0.000 1.039 485 T CA 0.558 62.668 62.100 0.017 0.000 1.142 485 T CB -0.342 68.512 68.868 -0.023 0.000 0.866 485 T HN 0.123 nan 8.240 nan 0.000 0.444 486 L N 0.373 121.617 121.223 0.034 0.000 2.083 486 L HA -0.075 4.262 4.340 -0.005 0.000 0.209 486 L C 2.437 179.339 176.870 0.053 0.000 1.083 486 L CA 0.831 55.689 54.840 0.031 0.000 0.752 486 L CB -0.461 41.607 42.059 0.014 0.000 0.899 486 L HN 0.244 nan 8.230 nan 0.000 0.433 487 I N -0.936 119.676 120.570 0.069 0.000 2.315 487 I HA -0.303 3.864 4.170 -0.005 0.000 0.248 487 I C 2.521 178.682 176.117 0.072 0.000 1.117 487 I CA 1.476 62.819 61.300 0.072 0.000 1.404 487 I CB -1.397 36.654 38.000 0.084 0.000 1.071 487 I HN 0.413 nan 8.210 nan 0.000 0.419 488 H N 1.414 120.488 119.070 0.006 0.000 2.321 488 H HA -0.130 4.423 4.556 -0.004 0.000 0.300 488 H C 2.371 177.698 175.328 -0.002 0.000 1.087 488 H CA 1.592 57.641 56.048 0.002 0.000 1.319 488 H CB 0.060 29.822 29.762 -0.000 0.000 1.379 488 H HN 0.224 nan 8.280 nan 0.000 0.501 489 L N 0.029 121.322 121.223 0.118 0.000 2.042 489 L HA -0.238 4.099 4.340 -0.005 0.000 0.210 489 L C 3.042 179.905 176.870 -0.011 0.000 1.076 489 L CA 1.304 56.176 54.840 0.053 0.000 0.749 489 L CB -0.346 41.743 42.059 0.050 0.000 0.893 489 L HN 0.294 nan 8.230 nan 0.000 0.432 490 M N -0.998 118.597 119.600 -0.007 0.000 2.175 490 M HA -0.170 4.308 4.480 -0.005 0.000 0.264 490 M C 2.511 178.781 176.300 -0.050 0.000 1.063 490 M CA 1.716 57.004 55.300 -0.020 0.000 1.119 490 M CB -0.487 32.110 32.600 -0.004 0.000 1.377 490 M HN 0.333 nan 8.290 nan 0.000 0.415 491 A N 0.503 123.277 122.820 -0.077 0.000 1.858 491 A HA -0.173 4.144 4.320 -0.005 0.000 0.216 491 A C 2.120 179.628 177.584 -0.125 0.000 1.190 491 A CA 1.710 53.684 52.037 -0.106 0.000 0.617 491 A CB -0.607 18.313 19.000 -0.134 0.000 0.827 491 A HN 0.373 nan 8.150 nan 0.000 0.443 492 K N -0.505 119.785 120.400 -0.183 0.000 2.211 492 K HA -0.088 4.229 4.320 -0.005 0.000 0.204 492 K C 1.907 178.461 176.600 -0.076 0.000 1.047 492 K CA 0.973 57.169 56.287 -0.151 0.000 0.935 492 K CB -0.241 32.154 32.500 -0.175 0.000 0.728 492 K HN 0.463 nan 8.250 nan 0.000 0.452 493 A N -0.219 122.566 122.820 -0.058 0.000 2.167 493 A HA 0.105 4.422 4.320 -0.005 0.000 0.214 493 A C 1.355 178.920 177.584 -0.033 0.000 1.151 493 A CA 1.114 53.131 52.037 -0.033 0.000 0.735 493 A CB -0.181 18.806 19.000 -0.021 0.000 0.802 493 A HN 0.442 nan 8.150 nan 0.000 0.467 494 G N -1.596 107.177 108.800 -0.045 0.000 2.159 494 G HA2 -0.164 3.794 3.960 -0.005 0.000 0.227 494 G HA3 -0.164 3.794 3.960 -0.005 0.000 0.227 494 G C 0.059 174.935 174.900 -0.040 0.000 0.986 494 G CA 0.040 45.116 45.100 -0.040 0.000 0.651 494 G HN 0.383 nan 8.290 nan 0.000 0.523 495 L N 1.962 123.159 121.223 -0.043 0.000 2.436 495 L HA 0.459 4.796 4.340 -0.005 0.000 0.265 495 L C 1.671 178.503 176.870 -0.063 0.000 1.168 495 L CA 0.101 54.913 54.840 -0.047 0.000 0.815 495 L CB 0.411 42.444 42.059 -0.044 0.000 1.109 495 L HN 0.416 nan 8.230 nan 0.000 0.462 496 T N -1.359 113.154 114.554 -0.068 0.000 2.766 496 T HA 0.168 4.515 4.350 -0.005 0.000 0.295 496 T C 1.357 175.972 174.700 -0.141 0.000 1.024 496 T CA -0.641 61.408 62.100 -0.084 0.000 1.018 496 T CB 0.979 69.804 68.868 -0.072 0.000 1.002 496 T HN 0.500 nan 8.240 nan 0.000 0.532 497 L N 0.283 121.406 121.223 -0.167 0.000 2.079 497 L HA -0.168 4.169 4.340 -0.005 0.000 0.210 497 L C 3.221 179.742 176.870 -0.582 0.000 1.081 497 L CA 1.826 56.479 54.840 -0.313 0.000 0.752 497 L CB -0.510 41.426 42.059 -0.206 0.000 0.896 497 L HN 0.877 nan 8.230 nan 0.000 0.433 498 Q N -0.316 119.293 119.800 -0.318 0.000 2.046 498 Q HA -0.251 4.086 4.340 -0.005 0.000 0.200 498 Q C 2.131 178.032 176.000 -0.165 0.000 0.975 498 Q CA 1.551 57.217 55.803 -0.228 0.000 0.836 498 Q CB 0.007 28.695 28.738 -0.084 0.000 0.896 498 Q HN 0.554 nan 8.270 nan 0.000 0.428 499 Q N -0.187 119.540 119.800 -0.122 0.000 2.226 499 Q HA -0.200 4.137 4.340 -0.005 0.000 0.204 499 Q C 2.071 178.034 176.000 -0.063 0.000 0.975 499 Q CA 1.316 57.078 55.803 -0.067 0.000 0.866 499 Q CB 0.042 28.750 28.738 -0.051 0.000 0.915 499 Q HN 0.497 nan 8.270 nan 0.000 0.440 500 Q N -0.313 119.412 119.800 -0.125 0.000 2.016 500 Q HA -0.165 4.172 4.340 -0.005 0.000 0.200 500 Q C 1.788 177.812 176.000 0.040 0.000 0.978 500 Q CA 1.418 57.182 55.803 -0.065 0.000 0.833 500 Q CB -0.114 28.565 28.738 -0.099 0.000 0.895 500 Q HN 0.636 nan 8.270 nan 0.000 0.427 501 H N 0.137 119.211 119.070 0.006 0.000 2.353 501 H HA -0.124 4.429 4.556 -0.005 0.000 0.300 501 H C 2.253 177.588 175.328 0.011 0.000 1.090 501 H CA 0.979 57.032 56.048 0.009 0.000 1.327 501 H CB 0.123 29.889 29.762 0.007 0.000 1.383 501 H HN 0.284 nan 8.280 nan 0.000 0.508 502 Q N 0.531 120.405 119.800 0.123 0.000 2.050 502 Q HA -0.165 4.172 4.340 -0.005 0.000 0.202 502 Q C 2.450 178.486 176.000 0.060 0.000 0.980 502 Q CA 1.111 56.958 55.803 0.073 0.000 0.840 502 Q CB -0.057 28.706 28.738 0.041 0.000 0.898 502 Q HN 0.373 nan 8.270 nan 0.000 0.424 503 R N 0.471 121.002 120.500 0.051 0.000 2.075 503 R HA -0.152 4.185 4.340 -0.005 0.000 0.232 503 R C 2.298 178.632 176.300 0.058 0.000 1.126 503 R CA 0.901 57.030 56.100 0.049 0.000 0.963 503 R CB -0.244 30.077 30.300 0.035 0.000 0.858 503 R HN 0.206 nan 8.270 nan 0.000 0.435 504 L N 0.748 122.010 121.223 0.066 0.000 2.042 504 L HA -0.122 4.215 4.340 -0.005 0.000 0.210 504 L C 2.170 179.075 176.870 0.058 0.000 1.076 504 L CA 2.225 57.102 54.840 0.062 0.000 0.749 504 L CB -0.613 41.492 42.059 0.075 0.000 0.893 504 L HN 0.239 nan 8.230 nan 0.000 0.432 505 A N -1.208 121.649 122.820 0.061 0.000 1.898 505 A HA -0.214 4.103 4.320 -0.005 0.000 0.216 505 A C 2.155 179.770 177.584 0.052 0.000 1.181 505 A CA 1.540 53.607 52.037 0.050 0.000 0.620 505 A CB -0.524 18.504 19.000 0.047 0.000 0.819 505 A HN 0.647 nan 8.150 nan 0.000 0.442 506 Q N -0.248 119.587 119.800 0.057 0.000 2.084 506 Q HA -0.096 4.241 4.340 -0.005 0.000 0.202 506 Q C 2.032 178.085 176.000 0.088 0.000 0.978 506 Q CA 1.496 57.336 55.803 0.061 0.000 0.844 506 Q CB -0.354 28.421 28.738 0.061 0.000 0.898 506 Q HN 0.666 nan 8.270 nan 0.000 0.426 507 L N 0.102 121.383 121.223 0.098 0.000 2.044 507 L HA -0.156 4.181 4.340 -0.005 0.000 0.205 507 L C 2.306 179.245 176.870 0.115 0.000 1.075 507 L CA 0.827 55.747 54.840 0.134 0.000 0.747 507 L CB -0.420 41.696 42.059 0.096 0.000 0.903 507 L HN 0.266 nan 8.230 nan 0.000 0.435 508 L N -0.355 120.913 121.223 0.075 0.000 2.046 508 L HA -0.247 4.090 4.340 -0.005 0.000 0.208 508 L C 2.578 179.486 176.870 0.063 0.000 1.077 508 L CA 1.253 56.129 54.840 0.060 0.000 0.747 508 L CB -0.505 41.580 42.059 0.042 0.000 0.896 508 L HN 0.313 nan 8.230 nan 0.000 0.432 509 L N -0.283 120.975 121.223 0.059 0.000 2.079 509 L HA -0.252 4.085 4.340 -0.005 0.000 0.210 509 L C 2.497 179.406 176.870 0.064 0.000 1.081 509 L CA 1.340 56.210 54.840 0.050 0.000 0.752 509 L CB -0.399 41.681 42.059 0.035 0.000 0.896 509 L HN 0.259 nan 8.230 nan 0.000 0.433 510 I N -0.289 120.329 120.570 0.081 0.000 2.423 510 I HA -0.315 3.852 4.170 -0.005 0.000 0.254 510 I C 2.394 178.584 176.117 0.121 0.000 1.151 510 I CA 1.078 62.430 61.300 0.087 0.000 1.421 510 I CB -0.184 37.876 38.000 0.101 0.000 1.079 510 I HN 0.297 nan 8.210 nan 0.000 0.431 511 L N 0.369 121.657 121.223 0.109 0.000 2.046 511 L HA -0.213 4.124 4.340 -0.005 0.000 0.208 511 L C 2.813 179.718 176.870 0.059 0.000 1.077 511 L CA 1.854 56.744 54.840 0.083 0.000 0.747 511 L CB -0.698 41.397 42.059 0.059 0.000 0.896 511 L HN 0.386 nan 8.230 nan 0.000 0.432 512 S N -1.652 114.085 115.700 0.062 0.000 2.447 512 S HA -0.256 4.211 4.470 -0.005 0.000 0.233 512 S C 1.990 176.638 174.600 0.080 0.000 1.006 512 S CA 0.980 59.212 58.200 0.052 0.000 0.957 512 S CB -0.635 62.591 63.200 0.045 0.000 0.773 512 S HN 0.548 nan 8.310 nan 0.000 0.507 513 H N 1.216 120.293 119.070 0.011 0.000 2.403 513 H HA 0.138 4.691 4.556 -0.005 0.000 0.298 513 H C 1.930 177.282 175.328 0.039 0.000 1.059 513 H CA 1.451 57.511 56.048 0.020 0.000 1.363 513 H CB -0.143 29.603 29.762 -0.027 0.000 1.410 513 H HN 0.466 nan 8.280 nan 0.000 0.528 514 I N 0.730 121.249 120.570 -0.086 0.000 2.361 514 I HA -0.223 3.944 4.170 -0.005 0.000 0.251 514 I C 2.792 178.822 176.117 -0.145 0.000 1.133 514 I CA 0.856 62.073 61.300 -0.139 0.000 1.413 514 I CB -0.199 37.791 38.000 -0.016 0.000 1.073 514 I HN 0.126 nan 8.210 nan 0.000 0.424 515 R N 0.729 121.180 120.500 -0.081 0.000 2.073 515 R HA -0.240 4.098 4.340 -0.005 0.000 0.234 515 R C 2.358 178.596 176.300 -0.104 0.000 1.134 515 R CA 1.875 57.928 56.100 -0.079 0.000 0.952 515 R CB -0.788 29.495 30.300 -0.028 0.000 0.850 515 R HN 0.386 nan 8.270 nan 0.000 0.433 516 H N -0.391 118.579 119.070 -0.167 0.000 2.353 516 H HA -0.024 4.529 4.556 -0.005 0.000 0.300 516 H C 1.808 177.010 175.328 -0.210 0.000 1.090 516 H CA 2.522 58.471 56.048 -0.164 0.000 1.327 516 H CB -0.078 29.602 29.762 -0.137 0.000 1.383 516 H HN 0.188 nan 8.280 nan 0.000 0.508 517 M N -0.977 118.423 119.600 -0.334 0.000 2.213 517 M HA -0.166 4.312 4.480 -0.005 0.000 0.263 517 M C 2.603 178.732 176.300 -0.285 0.000 1.062 517 M CA 1.528 56.633 55.300 -0.325 0.000 1.105 517 M CB -0.172 32.245 32.600 -0.306 0.000 1.385 517 M HN 0.303 nan 8.290 nan 0.000 0.417 518 S N 0.703 116.237 115.700 -0.276 0.000 2.368 518 S HA -0.133 4.334 4.470 -0.005 0.000 0.225 518 S C 1.649 176.057 174.600 -0.320 0.000 1.030 518 S CA 1.387 59.406 58.200 -0.302 0.000 0.999 518 S CB -0.255 62.764 63.200 -0.302 0.000 0.844 518 S HN 0.457 nan 8.310 nan 0.000 0.459 519 N N 1.343 119.858 118.700 -0.309 0.000 2.106 519 N HA -0.035 4.702 4.740 -0.005 0.000 0.188 519 N C 1.700 177.061 175.510 -0.248 0.000 1.029 519 N CA 1.005 53.883 53.050 -0.286 0.000 0.848 519 N CB -0.302 38.033 38.487 -0.252 0.000 1.007 519 N HN 0.359 nan 8.380 nan 0.000 0.423 520 K N 0.727 120.949 120.400 -0.297 0.000 2.057 520 K HA -0.008 4.310 4.320 -0.005 0.000 0.207 520 K C 2.092 178.638 176.600 -0.090 0.000 1.049 520 K CA 0.926 57.097 56.287 -0.193 0.000 0.931 520 K CB -0.985 31.379 32.500 -0.226 0.000 0.714 520 K HN 0.241 nan 8.250 nan 0.000 0.440 521 G N 1.673 110.397 108.800 -0.127 0.000 2.440 521 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.218 521 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.218 521 G C 1.566 176.467 174.900 0.002 0.000 1.154 521 G CA 0.831 45.893 45.100 -0.064 0.000 0.767 521 G HN 0.117 nan 8.290 nan 0.000 0.552 522 M N 0.499 120.045 119.600 -0.091 0.000 2.080 522 M HA -0.051 4.426 4.480 -0.005 0.000 0.260 522 M C 2.406 178.750 176.300 0.074 0.000 1.068 522 M CA 1.320 56.599 55.300 -0.034 0.000 1.109 522 M CB -1.203 31.282 32.600 -0.191 0.000 1.342 522 M HN 0.376 nan 8.290 nan 0.000 0.405 523 E N -0.978 119.241 120.200 0.031 0.000 2.118 523 E HA -0.233 4.115 4.350 -0.005 0.000 0.195 523 E C 2.120 178.808 176.600 0.147 0.000 0.992 523 E CA 1.044 57.494 56.400 0.083 0.000 0.804 523 E CB -0.319 29.398 29.700 0.030 0.000 0.741 523 E HN 0.527 nan 8.360 nan 0.000 0.458 524 H N 0.763 119.860 119.070 0.045 0.000 2.299 524 H HA -0.115 4.439 4.556 -0.005 0.000 0.302 524 H C 2.290 177.662 175.328 0.073 0.000 1.078 524 H CA 1.313 57.388 56.048 0.044 0.000 1.323 524 H CB -0.075 29.698 29.762 0.019 0.000 1.381 524 H HN 0.142 nan 8.280 nan 0.000 0.498 525 L N 0.679 122.063 121.223 0.267 0.000 2.042 525 L HA -0.211 4.126 4.340 -0.005 0.000 0.210 525 L C 2.462 179.425 176.870 0.155 0.000 1.076 525 L CA 1.827 56.806 54.840 0.233 0.000 0.749 525 L CB -1.249 40.988 42.059 0.296 0.000 0.893 525 L HN 0.266 nan 8.230 nan 0.000 0.432 526 Y N -0.135 120.202 120.300 0.061 0.000 2.224 526 Y HA -0.238 4.309 4.550 -0.004 0.000 0.289 526 Y C 2.788 178.682 175.900 -0.011 0.000 1.146 526 Y CA 1.752 59.875 58.100 0.039 0.000 1.182 526 Y CB -0.441 38.045 38.460 0.043 0.000 0.983 526 Y HN 0.473 nan 8.280 nan 0.000 0.524 527 S N -0.546 115.124 115.700 -0.050 0.000 2.371 527 S HA -0.179 4.288 4.470 -0.005 0.000 0.224 527 S C 1.963 176.430 174.600 -0.221 0.000 1.029 527 S CA 1.241 59.342 58.200 -0.165 0.000 0.978 527 S CB -0.518 62.616 63.200 -0.110 0.000 0.833 527 S HN 0.370 nan 8.310 nan 0.000 0.466 528 M N 2.016 121.483 119.600 -0.222 0.000 2.202 528 M HA -0.022 4.455 4.480 -0.005 0.000 0.262 528 M C 2.249 178.467 176.300 -0.137 0.000 1.063 528 M CA 1.545 56.736 55.300 -0.181 0.000 1.097 528 M CB -1.154 31.363 32.600 -0.138 0.000 1.382 528 M HN 0.558 nan 8.290 nan 0.000 0.413 529 K N 0.147 120.453 120.400 -0.157 0.000 2.001 529 K HA -0.105 4.212 4.320 -0.005 0.000 0.208 529 K C 1.997 178.478 176.600 -0.197 0.000 1.048 529 K CA 1.791 57.983 56.287 -0.158 0.000 0.932 529 K CB 0.106 32.502 32.500 -0.173 0.000 0.715 529 K HN 0.176 nan 8.250 nan 0.000 0.437 530 S N 1.333 116.856 115.700 -0.294 0.000 2.365 530 S HA -0.131 4.336 4.470 -0.005 0.000 0.225 530 S C 1.593 176.104 174.600 -0.147 0.000 1.039 530 S CA 1.651 59.708 58.200 -0.240 0.000 1.033 530 S CB -0.247 62.792 63.200 -0.268 0.000 0.887 530 S HN 0.276 nan 8.310 nan 0.000 0.447 531 K N 1.898 122.216 120.400 -0.137 0.000 2.574 531 K HA 0.144 4.461 4.320 -0.005 0.000 0.193 531 K C 0.169 176.719 176.600 -0.083 0.000 1.035 531 K CA -0.042 56.185 56.287 -0.099 0.000 0.982 531 K CB -0.681 31.760 32.500 -0.099 0.000 0.795 531 K HN 0.271 nan 8.250 nan 0.000 0.491 532 N N 0.056 118.703 118.700 -0.090 0.000 2.714 532 N HA -0.173 4.564 4.740 -0.005 0.000 0.253 532 N C -0.181 175.291 175.510 -0.063 0.000 1.024 532 N CA 0.760 53.766 53.050 -0.074 0.000 0.726 532 N CB -1.096 37.353 38.487 -0.063 0.000 0.908 532 N HN -0.001 nan 8.380 nan 0.000 0.542 533 V N -1.171 118.705 119.914 -0.062 0.000 3.612 533 V HA 0.110 4.227 4.120 -0.005 0.000 0.268 533 V C 0.782 176.854 176.094 -0.037 0.000 1.365 533 V CA 0.380 62.652 62.300 -0.047 0.000 1.044 533 V CB 1.322 33.119 31.823 -0.044 0.000 0.820 533 V HN 0.129 nan 8.190 nan 0.000 0.444 534 V N 2.312 122.201 119.914 -0.042 0.000 2.427 534 V HA 0.407 4.524 4.120 -0.005 0.000 0.286 534 V C -2.421 173.624 176.094 -0.082 0.000 1.034 534 V CA -1.793 60.489 62.300 -0.029 0.000 0.893 534 V CB 1.465 33.295 31.823 0.011 0.000 0.982 534 V HN 0.293 nan 8.190 nan 0.000 0.452 535 P HA 0.165 nan 4.420 nan 0.000 0.271 535 P C -0.472 176.619 177.300 -0.348 0.000 1.226 535 P CA -0.399 62.523 63.100 -0.296 0.000 0.765 535 P CB 0.284 31.705 31.700 -0.465 0.000 0.835 536 L N 4.640 125.724 121.223 -0.232 0.000 2.505 536 L HA 0.046 4.383 4.340 -0.005 0.000 0.275 536 L C 0.073 176.866 176.870 -0.129 0.000 1.264 536 L CA 0.386 55.146 54.840 -0.133 0.000 1.148 536 L CB -2.006 40.008 42.059 -0.075 0.000 1.377 536 L HN 0.394 nan 8.230 nan 0.000 0.442 537 Y N 1.721 122.019 120.300 -0.003 0.000 2.402 537 Y HA 0.039 4.587 4.550 -0.004 0.000 0.333 537 Y C 1.806 177.688 175.900 -0.029 0.000 1.076 537 Y CA -0.131 57.961 58.100 -0.013 0.000 1.299 537 Y CB 0.493 38.944 38.460 -0.015 0.000 1.197 537 Y HN 0.491 nan 8.280 nan 0.000 0.517 538 D N 1.749 122.234 120.400 0.142 0.000 2.108 538 D HA -0.235 4.403 4.640 -0.005 0.000 0.190 538 D C 2.098 178.406 176.300 0.014 0.000 0.995 538 D CA 1.653 55.687 54.000 0.057 0.000 0.834 538 D CB 0.068 40.893 40.800 0.041 0.000 0.967 538 D HN 0.531 nan 8.370 nan 0.000 0.446 539 L N 0.796 122.012 121.223 -0.012 0.000 2.046 539 L HA -0.119 4.218 4.340 -0.005 0.000 0.208 539 L C 2.295 179.071 176.870 -0.156 0.000 1.077 539 L CA 1.116 55.906 54.840 -0.084 0.000 0.747 539 L CB -0.687 41.309 42.059 -0.103 0.000 0.896 539 L HN 0.003 nan 8.230 nan 0.000 0.432 540 L N -0.883 120.265 121.223 -0.125 0.000 2.012 540 L HA -0.225 4.113 4.340 -0.005 0.000 0.210 540 L C 2.329 179.103 176.870 -0.159 0.000 1.073 540 L CA 1.882 56.599 54.840 -0.204 0.000 0.748 540 L CB -0.611 41.431 42.059 -0.027 0.000 0.891 540 L HN 0.274 nan 8.230 nan 0.000 0.431 541 L N -0.821 120.387 121.223 -0.026 0.000 2.046 541 L HA -0.224 4.113 4.340 -0.005 0.000 0.208 541 L C 2.581 179.448 176.870 -0.005 0.000 1.077 541 L CA 1.661 56.511 54.840 0.017 0.000 0.747 541 L CB -0.628 41.455 42.059 0.039 0.000 0.896 541 L HN 0.440 nan 8.230 nan 0.000 0.432 542 E N 0.077 120.250 120.200 -0.045 0.000 2.058 542 E HA -0.259 4.088 4.350 -0.005 0.000 0.194 542 E C 2.343 178.900 176.600 -0.071 0.000 0.997 542 E CA 1.337 57.710 56.400 -0.045 0.000 0.801 542 E CB 0.105 29.771 29.700 -0.057 0.000 0.746 542 E HN 0.314 nan 8.360 nan 0.000 0.450 543 M N 0.306 119.785 119.600 -0.201 0.000 2.159 543 M HA -0.140 4.338 4.480 -0.005 0.000 0.263 543 M C 2.439 178.783 176.300 0.074 0.000 1.063 543 M CA 0.857 55.971 55.300 -0.310 0.000 1.110 543 M CB -1.017 30.922 32.600 -1.101 0.000 1.374 543 M HN 0.242 nan 8.290 nan 0.000 0.411 544 L N 1.151 122.429 121.223 0.093 0.000 2.017 544 L HA -0.164 4.174 4.340 -0.005 0.000 0.208 544 L C 1.827 178.878 176.870 0.301 0.000 1.073 544 L CA 1.998 57.053 54.840 0.358 0.000 0.745 544 L CB -0.876 41.350 42.059 0.279 0.000 0.894 544 L HN 0.251 nan 8.230 nan 0.000 0.432 545 D N -0.144 120.359 120.400 0.173 0.000 2.183 545 D HA -0.116 4.522 4.640 -0.005 0.000 0.203 545 D C 2.189 178.539 176.300 0.084 0.000 0.969 545 D CA 1.173 55.250 54.000 0.128 0.000 0.842 545 D CB -0.043 40.811 40.800 0.089 0.000 0.957 545 D HN 0.487 nan 8.370 nan 0.000 0.484 546 A N 1.977 124.824 122.820 0.044 0.000 1.929 546 A HA -0.220 4.097 4.320 -0.005 0.000 0.221 546 A C 1.312 178.819 177.584 -0.127 0.000 1.211 546 A CA 1.443 53.437 52.037 -0.073 0.000 0.657 546 A CB -0.900 18.012 19.000 -0.146 0.000 0.827 546 A HN 0.324 nan 8.150 nan 0.000 0.462 547 H N 0.000 119.107 119.070 0.061 0.000 2.539 547 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 547 H CA 0.000 56.061 56.048 0.021 0.000 1.023 547 H CB 0.000 29.776 29.762 0.024 0.000 1.292 547 H HN 0.000 nan 8.280 nan 0.000 0.496