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 2r6y_1_A DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPXX XXXXXSMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLESAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KSVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFLSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMXXXXXVP LYDLLLEMLD AHRL 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.885 176.870 0.025 0.000 1.165 306 L CA 0.000 54.854 54.840 0.024 0.000 0.813 306 L CB 0.000 42.066 42.059 0.013 0.000 0.961 307 A N 1.554 124.398 122.820 0.040 0.000 1.986 307 A HA -0.015 4.305 4.320 -0.001 0.000 0.220 307 A C 2.062 179.651 177.584 0.009 0.000 1.171 307 A CA 2.197 54.249 52.037 0.025 0.000 0.640 307 A CB -0.814 18.209 19.000 0.039 0.000 0.811 307 A HN 0.510 nan 8.150 nan 0.000 0.451 308 L N 0.278 121.514 121.223 0.023 0.000 2.478 308 L HA -0.058 4.281 4.340 -0.001 0.000 0.223 308 L C 2.331 179.203 176.870 0.003 0.000 1.140 308 L CA 1.107 55.953 54.840 0.009 0.000 0.842 308 L CB -0.263 41.811 42.059 0.026 0.000 0.953 308 L HN 0.555 nan 8.230 nan 0.000 0.452 309 S N -1.046 114.657 115.700 0.004 0.000 2.556 309 S HA 0.188 4.657 4.470 -0.001 0.000 0.216 309 S C 0.725 175.318 174.600 -0.012 0.000 0.970 309 S CA -0.431 57.767 58.200 -0.003 0.000 0.912 309 S CB -0.229 62.972 63.200 0.001 0.000 0.790 309 S HN 0.196 nan 8.310 nan 0.000 0.504 310 L N 3.399 124.614 121.223 -0.014 0.000 2.456 310 L HA 0.236 4.575 4.340 -0.001 0.000 0.272 310 L C 1.155 178.002 176.870 -0.039 0.000 1.189 310 L CA -0.308 54.518 54.840 -0.023 0.000 0.846 310 L CB 0.543 42.589 42.059 -0.022 0.000 1.111 310 L HN 0.333 nan 8.230 nan 0.000 0.475 311 T N -0.373 114.151 114.554 -0.049 0.000 2.849 311 T HA 0.333 4.682 4.350 -0.001 0.000 0.284 311 T C 1.220 175.858 174.700 -0.104 0.000 1.004 311 T CA -0.212 61.838 62.100 -0.084 0.000 1.021 311 T CB 1.513 70.329 68.868 -0.088 0.000 1.013 311 T HN 0.650 nan 8.240 nan 0.000 0.527 312 A N 1.259 123.969 122.820 -0.185 0.000 1.892 312 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 312 A C 2.093 179.621 177.584 -0.092 0.000 1.188 312 A CA 2.056 53.981 52.037 -0.187 0.000 0.631 312 A CB -1.193 17.543 19.000 -0.439 0.000 0.822 312 A HN 0.981 nan 8.150 nan 0.000 0.447 313 D N -0.594 119.747 120.400 -0.097 0.000 2.123 313 D HA -0.187 4.453 4.640 -0.001 0.000 0.196 313 D C 2.164 178.461 176.300 -0.006 0.000 0.992 313 D CA 1.777 55.775 54.000 -0.004 0.000 0.833 313 D CB -0.283 40.523 40.800 0.011 0.000 0.954 313 D HN 0.706 nan 8.370 nan 0.000 0.455 314 Q N -0.180 119.607 119.800 -0.022 0.000 2.123 314 Q HA -0.086 4.254 4.340 -0.001 0.000 0.199 314 Q C 2.096 178.087 176.000 -0.014 0.000 0.966 314 Q CA 0.637 56.431 55.803 -0.014 0.000 0.845 314 Q CB -0.101 28.627 28.738 -0.018 0.000 0.907 314 Q HN 0.143 nan 8.270 nan 0.000 0.439 315 M N 0.713 120.299 119.600 -0.022 0.000 2.065 315 M HA -0.165 4.314 4.480 -0.001 0.000 0.259 315 M C 1.988 178.282 176.300 -0.010 0.000 1.069 315 M CA 1.566 56.853 55.300 -0.020 0.000 1.110 315 M CB -0.437 32.148 32.600 -0.026 0.000 1.328 315 M HN 0.016 nan 8.290 nan 0.000 0.405 316 V N -0.126 119.788 119.914 -0.001 0.000 2.287 316 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 316 V C 2.313 178.413 176.094 0.010 0.000 1.053 316 V CA 2.221 64.526 62.300 0.008 0.000 1.027 316 V CB -1.164 30.675 31.823 0.027 0.000 0.646 316 V HN 0.612 nan 8.190 nan 0.000 0.447 317 S N 0.490 116.197 115.700 0.011 0.000 2.370 317 S HA -0.198 4.272 4.470 -0.001 0.000 0.226 317 S C 2.204 176.813 174.600 0.014 0.000 1.033 317 S CA 1.426 59.634 58.200 0.015 0.000 1.011 317 S CB -0.600 62.608 63.200 0.013 0.000 0.852 317 S HN 0.664 nan 8.310 nan 0.000 0.457 318 A N 1.658 124.481 122.820 0.006 0.000 1.902 318 A HA 0.017 4.337 4.320 -0.001 0.000 0.217 318 A C 2.177 179.767 177.584 0.010 0.000 1.181 318 A CA 1.150 53.188 52.037 0.002 0.000 0.623 318 A CB -0.754 18.239 19.000 -0.012 0.000 0.818 318 A HN 0.441 nan 8.150 nan 0.000 0.443 319 L N -0.641 120.589 121.223 0.010 0.000 2.027 319 L HA -0.171 4.169 4.340 -0.001 0.000 0.206 319 L C 2.599 179.506 176.870 0.062 0.000 1.074 319 L CA 1.075 55.938 54.840 0.037 0.000 0.745 319 L CB -0.641 41.428 42.059 0.016 0.000 0.898 319 L HN 0.379 nan 8.230 nan 0.000 0.433 320 L N -0.375 120.869 121.223 0.035 0.000 2.012 320 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 320 L C 2.258 179.162 176.870 0.056 0.000 1.073 320 L CA 1.257 56.120 54.840 0.039 0.000 0.748 320 L CB -0.764 41.312 42.059 0.027 0.000 0.891 320 L HN 0.285 nan 8.230 nan 0.000 0.431 321 D N 0.281 120.711 120.400 0.050 0.000 2.149 321 D HA -0.159 4.481 4.640 -0.001 0.000 0.198 321 D C 2.168 178.515 176.300 0.078 0.000 0.990 321 D CA 1.494 55.526 54.000 0.053 0.000 0.839 321 D CB -0.056 40.767 40.800 0.038 0.000 0.948 321 D HN 0.343 nan 8.370 nan 0.000 0.460 322 A N 0.771 123.653 122.820 0.103 0.000 2.168 322 A HA -0.093 4.227 4.320 -0.001 0.000 0.215 322 A C 0.963 178.724 177.584 0.295 0.000 1.152 322 A CA 0.362 52.499 52.037 0.167 0.000 0.716 322 A CB -0.129 18.943 19.000 0.120 0.000 0.794 322 A HN -0.026 nan 8.150 nan 0.000 0.465 323 E N 1.531 121.854 120.200 0.204 0.000 2.529 323 E HA 0.069 4.418 4.350 -0.001 0.000 0.259 323 E C -1.997 174.658 176.600 0.092 0.000 0.966 323 E CA -0.907 55.563 56.400 0.117 0.000 0.937 323 E CB 0.293 30.029 29.700 0.060 0.000 0.923 323 E HN 0.419 nan 8.360 nan 0.000 0.468 324 P HA 0.261 nan 4.420 nan 0.000 0.274 324 P C -2.419 174.863 177.300 -0.030 0.000 1.256 324 P CA -1.137 61.983 63.100 0.034 0.000 0.795 324 P CB -0.277 31.427 31.700 0.007 0.000 1.038 325 P HA 0.342 nan 4.420 nan 0.000 0.276 325 P C -0.202 177.031 177.300 -0.112 0.000 1.252 325 P CA -0.318 62.714 63.100 -0.113 0.000 0.802 325 P CB 0.529 32.120 31.700 -0.180 0.000 1.035 326 I N 1.332 121.860 120.570 -0.070 0.000 2.322 326 I HA 0.142 4.312 4.170 -0.001 0.000 0.292 326 I C 0.632 176.683 176.117 -0.110 0.000 1.060 326 I CA -0.315 60.931 61.300 -0.090 0.000 1.309 326 I CB -0.064 37.881 38.000 -0.092 0.000 1.415 326 I HN 0.066 nan 8.210 nan 0.000 0.492 327 L N 6.378 127.540 121.223 -0.102 0.000 2.439 327 L HA 0.375 4.714 4.340 -0.001 0.000 0.259 327 L C -0.569 176.235 176.870 -0.111 0.000 1.129 327 L CA -0.689 54.135 54.840 -0.027 0.000 0.803 327 L CB 0.592 42.664 42.059 0.022 0.000 1.161 327 L HN 0.367 nan 8.230 nan 0.000 0.462 328 Y N -0.104 120.206 120.300 0.017 0.000 2.376 328 Y HA 0.188 4.737 4.550 -0.001 0.000 0.325 328 Y C 0.772 176.703 175.900 0.052 0.000 1.199 328 Y CA 0.074 58.188 58.100 0.023 0.000 1.206 328 Y CB 1.812 40.263 38.460 -0.015 0.000 1.229 328 Y HN 0.493 nan 8.280 nan 0.000 0.480 329 S N 1.434 117.259 115.700 0.209 0.000 2.579 329 S HA 0.034 4.503 4.470 -0.001 0.000 0.275 329 S C -0.266 174.445 174.600 0.185 0.000 1.345 329 S CA -0.503 57.844 58.200 0.244 0.000 1.031 329 S CB 0.244 63.675 63.200 0.385 0.000 0.892 329 S HN 0.709 nan 8.310 nan 0.000 0.529 330 E N 3.331 123.655 120.200 0.206 0.000 2.346 330 E HA 0.389 4.739 4.350 -0.001 0.000 0.239 330 E C -1.739 174.963 176.600 0.170 0.000 0.943 330 E CA -0.612 55.845 56.400 0.094 0.000 0.751 330 E CB 0.446 30.201 29.700 0.091 0.000 1.241 330 E HN 0.675 nan 8.360 nan 0.000 0.423 331 Y N -0.099 120.222 120.300 0.035 0.000 2.641 331 Y HA 0.343 4.892 4.550 -0.001 0.000 0.333 331 Y C -1.169 174.741 175.900 0.017 0.000 1.174 331 Y CA -1.616 56.497 58.100 0.022 0.000 1.057 331 Y CB 0.591 39.063 38.460 0.020 0.000 1.322 331 Y HN 0.161 nan 8.280 nan 0.000 0.457 332 D N 4.317 124.829 120.400 0.186 0.000 2.346 332 D HA 0.367 5.007 4.640 -0.001 0.000 0.260 332 D C -2.050 174.384 176.300 0.223 0.000 1.252 332 D CA -0.721 53.347 54.000 0.114 0.000 0.895 332 D CB 0.680 41.533 40.800 0.088 0.000 1.097 332 D HN 0.541 nan 8.370 nan 0.000 0.489 342 M N 0.853 120.399 119.600 -0.090 0.000 2.117 342 M HA 0.135 4.615 4.480 -0.001 0.000 0.262 342 M C 1.912 178.144 176.300 -0.113 0.000 1.065 342 M CA 2.407 57.638 55.300 -0.115 0.000 1.114 342 M CB -0.982 31.556 32.600 -0.104 0.000 1.361 342 M HN 0.852 nan 8.290 nan 0.000 0.408 343 M N -0.134 119.417 119.600 -0.083 0.000 2.159 343 M HA 0.040 4.519 4.480 -0.001 0.000 0.263 343 M C 1.961 178.224 176.300 -0.063 0.000 1.063 343 M CA 1.987 57.242 55.300 -0.076 0.000 1.110 343 M CB -1.301 31.262 32.600 -0.060 0.000 1.374 343 M HN 0.353 nan 8.290 nan 0.000 0.411 344 G N 0.051 108.820 108.800 -0.052 0.000 2.446 344 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 344 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 344 G C 1.493 176.378 174.900 -0.025 0.000 1.168 344 G CA 1.174 46.254 45.100 -0.033 0.000 0.771 344 G HN 0.505 nan 8.290 nan 0.000 0.551 345 L N -0.128 121.068 121.223 -0.045 0.000 2.012 345 L HA -0.085 4.255 4.340 -0.001 0.000 0.210 345 L C 2.966 179.820 176.870 -0.027 0.000 1.073 345 L CA 0.804 55.630 54.840 -0.023 0.000 0.748 345 L CB -0.609 41.404 42.059 -0.076 0.000 0.891 345 L HN 0.182 nan 8.230 nan 0.000 0.431 346 L N -0.777 120.391 121.223 -0.092 0.000 2.042 346 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 346 L C 2.660 179.521 176.870 -0.015 0.000 1.076 346 L CA 1.606 56.380 54.840 -0.109 0.000 0.749 346 L CB -0.923 41.004 42.059 -0.219 0.000 0.893 346 L HN 0.263 nan 8.230 nan 0.000 0.432 347 T N -0.803 113.745 114.554 -0.010 0.000 2.737 347 T HA -0.185 4.165 4.350 -0.001 0.000 0.265 347 T C 1.822 176.539 174.700 0.029 0.000 1.038 347 T CA 1.511 63.621 62.100 0.017 0.000 1.144 347 T CB -0.358 68.510 68.868 -0.002 0.000 0.866 347 T HN 0.349 nan 8.240 nan 0.000 0.434 348 N N 1.179 119.895 118.700 0.027 0.000 2.120 348 N HA -0.107 4.632 4.740 -0.001 0.000 0.188 348 N C 2.040 177.587 175.510 0.061 0.000 1.024 348 N CA 1.042 54.116 53.050 0.040 0.000 0.852 348 N CB -0.298 38.217 38.487 0.047 0.000 1.003 348 N HN 0.248 nan 8.380 nan 0.000 0.424 349 L N 1.570 122.836 121.223 0.071 0.000 1.970 349 L HA -0.055 4.285 4.340 -0.001 0.000 0.212 349 L C 2.468 179.400 176.870 0.104 0.000 1.071 349 L CA 2.285 57.181 54.840 0.094 0.000 0.751 349 L CB -1.300 40.818 42.059 0.099 0.000 0.889 349 L HN 0.202 nan 8.230 nan 0.000 0.432 350 A N -0.761 122.126 122.820 0.111 0.000 1.908 350 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 350 A C 1.987 179.633 177.584 0.103 0.000 1.181 350 A CA 2.017 54.141 52.037 0.145 0.000 0.627 350 A CB -0.988 18.129 19.000 0.194 0.000 0.818 350 A HN 0.601 nan 8.150 nan 0.000 0.445 351 D N -0.684 119.750 120.400 0.056 0.000 2.144 351 D HA -0.100 4.540 4.640 -0.001 0.000 0.199 351 D C 2.188 178.507 176.300 0.031 0.000 0.984 351 D CA 1.055 55.060 54.000 0.008 0.000 0.834 351 D CB -0.304 40.491 40.800 -0.010 0.000 0.955 351 D HN 0.475 nan 8.370 nan 0.000 0.465 352 R N 0.499 121.041 120.500 0.070 0.000 2.090 352 R HA -0.000 4.339 4.340 -0.001 0.000 0.228 352 R C 2.093 178.499 176.300 0.178 0.000 1.110 352 R CA 0.713 56.876 56.100 0.106 0.000 0.973 352 R CB -0.039 30.336 30.300 0.124 0.000 0.869 352 R HN 0.295 nan 8.270 nan 0.000 0.440 353 E N 0.717 121.017 120.200 0.167 0.000 2.204 353 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 353 E C 1.822 178.523 176.600 0.169 0.000 0.990 353 E CA 0.600 57.115 56.400 0.191 0.000 0.821 353 E CB -0.054 29.726 29.700 0.134 0.000 0.750 353 E HN 0.088 nan 8.360 nan 0.000 0.477 354 L N 0.861 122.149 121.223 0.110 0.000 2.012 354 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 354 L C 2.225 179.122 176.870 0.046 0.000 1.073 354 L CA 1.494 56.374 54.840 0.067 0.000 0.748 354 L CB -0.499 41.542 42.059 -0.030 0.000 0.891 354 L HN -0.044 nan 8.230 nan 0.000 0.431 355 V N -0.365 119.548 119.914 -0.002 0.000 2.282 355 V HA -0.362 3.757 4.120 -0.001 0.000 0.249 355 V C 2.559 178.592 176.094 -0.101 0.000 1.057 355 V CA 2.151 64.397 62.300 -0.091 0.000 1.032 355 V CB -1.064 30.652 31.823 -0.179 0.000 0.645 355 V HN 0.571 nan 8.190 nan 0.000 0.447 356 H N -1.257 117.846 119.070 0.055 0.000 2.462 356 H HA -0.032 4.525 4.556 0.002 0.000 0.292 356 H C 2.218 177.617 175.328 0.119 0.000 1.049 356 H CA 1.707 57.800 56.048 0.075 0.000 1.334 356 H CB -0.087 29.713 29.762 0.064 0.000 1.404 356 H HN 0.393 nan 8.280 nan 0.000 0.544 357 M N 0.579 120.312 119.600 0.222 0.000 2.117 357 M HA -0.140 4.340 4.480 -0.001 0.000 0.262 357 M C 2.001 178.473 176.300 0.286 0.000 1.065 357 M CA 1.349 56.808 55.300 0.264 0.000 1.114 357 M CB -0.095 32.626 32.600 0.202 0.000 1.361 357 M HN 0.095 nan 8.290 nan 0.000 0.408 358 I N 0.954 121.608 120.570 0.140 0.000 2.208 358 I HA -0.360 3.809 4.170 -0.001 0.000 0.245 358 I C 1.953 178.094 176.117 0.039 0.000 1.097 358 I CA 1.184 62.521 61.300 0.063 0.000 1.363 358 I CB -0.614 37.402 38.000 0.028 0.000 1.051 358 I HN 0.372 nan 8.210 nan 0.000 0.413 359 N N -0.111 118.633 118.700 0.074 0.000 2.120 359 N HA -0.254 4.485 4.740 -0.001 0.000 0.188 359 N C 1.469 177.026 175.510 0.078 0.000 1.024 359 N CA 1.408 54.499 53.050 0.068 0.000 0.852 359 N CB -0.622 37.922 38.487 0.095 0.000 1.003 359 N HN 0.544 nan 8.380 nan 0.000 0.424 360 W N 2.071 123.353 121.300 -0.029 0.000 2.335 360 W HA -0.098 4.565 4.660 0.005 0.000 0.311 360 W C 2.261 178.692 176.519 -0.146 0.000 1.213 360 W CA 2.282 59.589 57.345 -0.063 0.000 1.274 360 W CB -0.514 28.914 29.460 -0.053 0.000 1.148 360 W HN 0.065 nan 8.180 nan 0.000 0.498 361 A N 0.904 123.407 122.820 -0.530 0.000 1.902 361 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 361 A C 1.980 179.035 177.584 -0.880 0.000 1.181 361 A CA 1.974 53.281 52.037 -1.217 0.000 0.623 361 A CB -0.820 17.558 19.000 -1.037 0.000 0.818 361 A HN 0.402 nan 8.150 nan 0.000 0.443 362 K N -0.751 119.440 120.400 -0.348 0.000 2.281 362 K HA -0.091 4.229 4.320 -0.001 0.000 0.203 362 K C 1.707 178.242 176.600 -0.110 0.000 1.046 362 K CA 0.951 57.204 56.287 -0.057 0.000 0.938 362 K CB -0.091 32.416 32.500 0.012 0.000 0.737 362 K HN 0.314 nan 8.250 nan 0.000 0.458 363 R N 0.561 120.917 120.500 -0.241 0.000 2.300 363 R HA 0.096 4.436 4.340 -0.001 0.000 0.199 363 R C 0.109 176.257 176.300 -0.254 0.000 0.920 363 R CA 0.112 56.102 56.100 -0.184 0.000 1.046 363 R CB 0.322 30.548 30.300 -0.123 0.000 0.984 363 R HN -0.060 nan 8.270 nan 0.000 0.493 364 V N 4.411 124.060 119.914 -0.442 0.000 2.479 364 V HA 0.093 4.212 4.120 -0.001 0.000 0.281 364 V C -2.056 173.949 176.094 -0.148 0.000 1.031 364 V CA -1.467 60.604 62.300 -0.382 0.000 1.038 364 V CB 0.819 32.279 31.823 -0.605 0.000 0.981 364 V HN -0.008 nan 8.190 nan 0.000 0.478 365 P HA 0.181 nan 4.420 nan 0.000 0.262 365 P C 1.018 178.328 177.300 0.016 0.000 1.182 365 P CA 1.476 64.562 63.100 -0.024 0.000 0.761 365 P CB 0.532 32.215 31.700 -0.028 0.000 0.795 366 G N 2.223 111.074 108.800 0.084 0.000 2.268 366 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.240 366 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.240 366 G C 0.856 175.912 174.900 0.261 0.000 1.010 366 G CA 0.218 45.435 45.100 0.195 0.000 0.618 366 G HN 0.495 nan 8.290 nan 0.000 0.516 367 F N 2.256 122.202 119.950 -0.008 0.000 2.113 367 F HA 0.047 4.581 4.527 0.011 0.000 0.297 367 F C 2.767 178.557 175.800 -0.017 0.000 1.103 367 F CA 2.909 60.889 58.000 -0.034 0.000 1.248 367 F CB -0.269 38.647 39.000 -0.142 0.000 0.999 367 F HN 0.424 nan 8.300 nan 0.000 0.475 368 V N -2.280 117.690 119.914 0.094 0.000 2.913 368 V HA -0.172 3.948 4.120 -0.001 0.000 0.260 368 V C 1.474 177.512 176.094 -0.093 0.000 1.098 368 V CA 1.856 64.144 62.300 -0.020 0.000 1.121 368 V CB -1.023 30.822 31.823 0.037 0.000 0.714 368 V HN 0.234 nan 8.190 nan 0.000 0.487 369 D N 0.852 121.203 120.400 -0.080 0.000 2.350 369 D HA 0.111 4.751 4.640 -0.001 0.000 0.216 369 D C 0.901 177.060 176.300 -0.236 0.000 0.968 369 D CA 0.608 54.508 54.000 -0.167 0.000 0.894 369 D CB -0.009 40.636 40.800 -0.258 0.000 0.909 369 D HN 0.462 nan 8.370 nan 0.000 0.520 370 L N 0.628 121.713 121.223 -0.231 0.000 2.454 370 L HA 0.171 4.511 4.340 -0.001 0.000 0.256 370 L C 1.313 178.055 176.870 -0.214 0.000 1.136 370 L CA -0.722 53.976 54.840 -0.236 0.000 0.804 370 L CB 0.661 42.554 42.059 -0.277 0.000 1.181 370 L HN -0.082 nan 8.230 nan 0.000 0.469 371 T N -1.878 112.574 114.554 -0.171 0.000 2.795 371 T HA 0.044 4.393 4.350 -0.001 0.000 0.314 371 T C 1.212 175.849 174.700 -0.104 0.000 1.069 371 T CA -0.410 61.623 62.100 -0.112 0.000 1.071 371 T CB 0.691 69.515 68.868 -0.073 0.000 0.988 371 T HN 0.550 nan 8.240 nan 0.000 0.543 372 L N 0.686 121.877 121.223 -0.053 0.000 2.012 372 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 372 L C 2.884 179.754 176.870 -0.000 0.000 1.073 372 L CA 2.161 56.980 54.840 -0.036 0.000 0.748 372 L CB -0.747 41.311 42.059 -0.002 0.000 0.891 372 L HN 0.948 nan 8.230 nan 0.000 0.431 373 H N 0.094 119.151 119.070 -0.023 0.000 2.319 373 H HA -0.237 4.306 4.556 -0.022 0.000 0.297 373 H C 1.615 176.989 175.328 0.078 0.000 1.097 373 H CA 2.390 58.474 56.048 0.058 0.000 1.285 373 H CB -0.032 29.763 29.762 0.055 0.000 1.368 373 H HN 0.410 nan 8.280 nan 0.000 0.495 374 D N 0.438 120.863 120.400 0.042 0.000 2.149 374 D HA -0.099 4.540 4.640 -0.001 0.000 0.201 374 D C 2.559 178.883 176.300 0.040 0.000 0.972 374 D CA 0.745 54.768 54.000 0.038 0.000 0.835 374 D CB -0.290 40.438 40.800 -0.120 0.000 0.966 374 D HN 0.538 nan 8.370 nan 0.000 0.476 375 Q N 0.135 119.836 119.800 -0.164 0.000 2.096 375 Q HA -0.116 4.224 4.340 -0.001 0.000 0.204 375 Q C 2.266 178.304 176.000 0.064 0.000 0.982 375 Q CA 1.019 56.670 55.803 -0.253 0.000 0.850 375 Q CB -0.032 28.478 28.738 -0.380 0.000 0.901 375 Q HN 0.179 nan 8.270 nan 0.000 0.422 376 V N 0.377 120.258 119.914 -0.054 0.000 2.358 376 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 376 V C 2.287 178.324 176.094 -0.096 0.000 1.047 376 V CA 1.872 64.069 62.300 -0.172 0.000 1.035 376 V CB -0.766 30.738 31.823 -0.532 0.000 0.658 376 V HN 0.518 nan 8.190 nan 0.000 0.452 377 H N 0.020 119.044 119.070 -0.078 0.000 2.352 377 H HA -0.134 4.418 4.556 -0.006 0.000 0.299 377 H C 2.268 177.656 175.328 0.099 0.000 1.097 377 H CA 1.995 58.091 56.048 0.080 0.000 1.311 377 H CB 0.011 29.890 29.762 0.193 0.000 1.377 377 H HN 0.331 nan 8.280 nan 0.000 0.504 378 L N 0.242 121.574 121.223 0.181 0.000 2.017 378 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 378 L C 2.944 179.886 176.870 0.120 0.000 1.073 378 L CA 0.895 55.819 54.840 0.140 0.000 0.745 378 L CB -0.375 41.876 42.059 0.320 0.000 0.894 378 L HN 0.238 nan 8.230 nan 0.000 0.432 379 L N -0.514 120.818 121.223 0.182 0.000 2.109 379 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 379 L C 2.604 179.601 176.870 0.212 0.000 1.086 379 L CA 1.105 56.056 54.840 0.185 0.000 0.760 379 L CB -0.397 41.764 42.059 0.168 0.000 0.910 379 L HN 0.296 nan 8.230 nan 0.000 0.437 380 E N -0.518 119.751 120.200 0.116 0.000 2.118 380 E HA -0.271 4.078 4.350 -0.001 0.000 0.195 380 E C 2.295 179.030 176.600 0.225 0.000 0.992 380 E CA 1.446 57.956 56.400 0.184 0.000 0.804 380 E CB 0.035 29.793 29.700 0.097 0.000 0.741 380 E HN 0.322 nan 8.360 nan 0.000 0.458 381 S N -1.030 114.676 115.700 0.010 0.000 2.387 381 S HA -0.007 4.462 4.470 -0.001 0.000 0.226 381 S C 1.687 176.266 174.600 -0.035 0.000 1.026 381 S CA 1.094 59.259 58.200 -0.058 0.000 0.972 381 S CB 0.020 63.096 63.200 -0.207 0.000 0.814 381 S HN 0.396 nan 8.310 nan 0.000 0.477 382 A N 0.946 123.782 122.820 0.028 0.000 2.324 382 A HA 0.246 4.566 4.320 -0.001 0.000 0.220 382 A C 1.783 179.354 177.584 -0.023 0.000 1.209 382 A CA 0.260 52.290 52.037 -0.013 0.000 0.918 382 A CB -0.710 18.316 19.000 0.045 0.000 0.959 382 A HN 0.864 nan 8.150 nan 0.000 0.507 383 W N -0.040 121.270 121.300 0.017 0.000 2.305 383 W HA -0.244 4.415 4.660 -0.000 0.000 0.308 383 W C 1.162 177.689 176.519 0.013 0.000 1.226 383 W CA 1.509 58.867 57.345 0.022 0.000 1.253 383 W CB -1.143 28.332 29.460 0.025 0.000 1.146 383 W HN 0.298 nan 8.180 nan 0.000 0.507 384 L N 1.790 122.316 121.223 -1.162 0.000 2.156 384 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 384 L C 2.587 179.214 176.870 -0.405 0.000 1.095 384 L CA 1.996 56.253 54.840 -0.972 0.000 0.770 384 L CB -0.863 40.398 42.059 -1.331 0.000 0.914 384 L HN -0.031 nan 8.230 nan 0.000 0.439 385 E N -0.317 119.696 120.200 -0.311 0.000 2.110 385 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 385 E C 2.197 178.737 176.600 -0.099 0.000 0.988 385 E CA 1.737 58.044 56.400 -0.155 0.000 0.804 385 E CB -0.227 29.409 29.700 -0.106 0.000 0.745 385 E HN 0.561 nan 8.360 nan 0.000 0.458 386 I N 1.030 121.544 120.570 -0.094 0.000 2.179 386 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 386 I C 2.384 178.456 176.117 -0.076 0.000 1.088 386 I CA 0.983 62.222 61.300 -0.102 0.000 1.357 386 I CB -0.299 37.637 38.000 -0.107 0.000 1.051 386 I HN 0.093 nan 8.210 nan 0.000 0.409 387 L N -0.132 121.075 121.223 -0.027 0.000 2.012 387 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 387 L C 2.708 179.568 176.870 -0.015 0.000 1.073 387 L CA 1.681 56.529 54.840 0.014 0.000 0.748 387 L CB -0.522 41.590 42.059 0.088 0.000 0.891 387 L HN 0.298 nan 8.230 nan 0.000 0.431 388 M N -0.768 118.800 119.600 -0.053 0.000 2.117 388 M HA -0.243 4.237 4.480 -0.001 0.000 0.262 388 M C 2.387 178.671 176.300 -0.026 0.000 1.065 388 M CA 1.795 57.054 55.300 -0.068 0.000 1.114 388 M CB -0.355 32.191 32.600 -0.089 0.000 1.361 388 M HN 0.232 nan 8.290 nan 0.000 0.408 389 I N 0.275 120.868 120.570 0.039 0.000 2.315 389 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 389 I C 2.267 178.590 176.117 0.344 0.000 1.117 389 I CA 1.411 62.831 61.300 0.200 0.000 1.404 389 I CB -0.348 37.791 38.000 0.231 0.000 1.071 389 I HN 0.288 nan 8.210 nan 0.000 0.419 390 G N 1.025 109.963 108.800 0.229 0.000 2.421 390 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.216 390 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.216 390 G C 1.571 176.530 174.900 0.098 0.000 1.171 390 G CA 0.961 46.205 45.100 0.239 0.000 0.775 390 G HN 0.416 nan 8.290 nan 0.000 0.543 391 L N 0.823 122.031 121.223 -0.025 0.000 2.042 391 L HA -0.022 4.318 4.340 -0.001 0.000 0.210 391 L C 2.820 179.578 176.870 -0.186 0.000 1.076 391 L CA 1.560 56.290 54.840 -0.183 0.000 0.749 391 L CB -0.543 41.312 42.059 -0.340 0.000 0.893 391 L HN 0.073 nan 8.230 nan 0.000 0.432 392 V N -0.799 119.046 119.914 -0.114 0.000 2.358 392 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 392 V C 2.197 178.294 176.094 0.006 0.000 1.047 392 V CA 2.041 64.251 62.300 -0.150 0.000 1.035 392 V CB -0.916 30.744 31.823 -0.272 0.000 0.658 392 V HN 0.751 nan 8.190 nan 0.000 0.452 393 W N 2.599 123.885 121.300 -0.023 0.000 2.333 393 W HA -0.251 4.410 4.660 0.001 0.000 0.316 393 W C 2.619 179.016 176.519 -0.204 0.000 1.215 393 W CA 2.373 59.605 57.345 -0.188 0.000 1.278 393 W CB -0.187 28.767 29.460 -0.843 0.000 1.154 393 W HN 0.302 nan 8.180 nan 0.000 0.486 394 R N 0.123 120.517 120.500 -0.177 0.000 2.280 394 R HA 0.017 4.356 4.340 -0.001 0.000 0.207 394 R C 1.570 177.750 176.300 -0.200 0.000 1.043 394 R CA 1.445 57.402 56.100 -0.239 0.000 1.006 394 R CB -0.723 29.512 30.300 -0.108 0.000 0.885 394 R HN -0.074 nan 8.270 nan 0.000 0.467 395 S N 0.775 116.356 115.700 -0.198 0.000 2.575 395 S HA 0.168 4.638 4.470 -0.001 0.000 0.215 395 S C 1.591 176.124 174.600 -0.110 0.000 0.966 395 S CA -0.010 58.112 58.200 -0.131 0.000 0.911 395 S CB 0.082 63.156 63.200 -0.209 0.000 0.780 395 S HN 0.238 nan 8.310 nan 0.000 0.514 396 M N 1.293 120.763 119.600 -0.217 0.000 2.149 396 M HA -0.138 4.342 4.480 -0.001 0.000 0.261 396 M C 1.376 177.545 176.300 -0.217 0.000 1.064 396 M CA 1.509 56.675 55.300 -0.224 0.000 1.102 396 M CB -0.390 32.002 32.600 -0.346 0.000 1.369 396 M HN 0.277 nan 8.290 nan 0.000 0.408 397 E N -0.896 119.139 120.200 -0.276 0.000 2.476 397 E HA -0.010 4.340 4.350 -0.001 0.000 0.191 397 E C -0.228 176.033 176.600 -0.564 0.000 1.064 397 E CA 0.159 56.325 56.400 -0.390 0.000 0.866 397 E CB 0.095 29.529 29.700 -0.445 0.000 0.952 397 E HN 0.535 nan 8.360 nan 0.000 0.492 398 H N 0.409 119.407 119.070 -0.120 0.000 2.348 398 H HA 0.226 4.782 4.556 -0.001 0.000 0.232 398 H C -2.531 172.758 175.328 -0.066 0.000 1.419 398 H CA -2.266 53.733 56.048 -0.082 0.000 1.416 398 H CB 0.337 30.054 29.762 -0.075 0.000 1.510 398 H HN 0.004 nan 8.280 nan 0.000 0.507 399 P HA -0.055 nan 4.420 nan 0.000 0.263 399 P C 1.244 178.564 177.300 0.033 0.000 1.175 399 P CA 1.429 64.528 63.100 -0.002 0.000 0.761 399 P CB 0.576 32.263 31.700 -0.022 0.000 0.794 400 G N 1.701 110.523 108.800 0.038 0.000 2.184 400 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.264 400 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.264 400 G C -0.027 174.947 174.900 0.123 0.000 0.975 400 G CA 0.144 45.286 45.100 0.071 0.000 0.642 400 G HN 0.574 nan 8.290 nan 0.000 0.536 401 K N -0.521 119.940 120.400 0.102 0.000 2.435 401 K HA 0.735 5.055 4.320 -0.001 0.000 0.251 401 K C -0.652 175.949 176.600 0.001 0.000 0.954 401 K CA -0.942 55.416 56.287 0.118 0.000 0.820 401 K CB 2.241 34.791 32.500 0.083 0.000 1.292 401 K HN 0.089 nan 8.250 nan 0.000 0.436 402 L N 2.734 123.929 121.223 -0.047 0.000 2.305 402 L HA 0.421 4.760 4.340 -0.001 0.000 0.284 402 L C -0.393 176.305 176.870 -0.288 0.000 1.013 402 L CA -0.765 53.862 54.840 -0.355 0.000 0.819 402 L CB 1.314 42.881 42.059 -0.819 0.000 1.227 402 L HN 0.424 nan 8.230 nan 0.000 0.417 403 L N 3.324 124.343 121.223 -0.340 0.000 2.389 403 L HA 0.223 4.563 4.340 -0.001 0.000 0.265 403 L C 0.535 177.258 176.870 -0.245 0.000 1.167 403 L CA -0.093 54.597 54.840 -0.249 0.000 1.045 403 L CB 0.040 41.929 42.059 -0.282 0.000 1.351 403 L HN 0.546 nan 8.230 nan 0.000 0.419 404 F N 2.729 122.617 119.950 -0.104 0.000 2.171 404 F HA 0.029 4.555 4.527 -0.002 0.000 0.300 404 F C 1.430 177.180 175.800 -0.083 0.000 1.090 404 F CA 1.072 59.026 58.000 -0.077 0.000 1.293 404 F CB -0.053 38.922 39.000 -0.041 0.000 1.013 404 F HN 0.511 nan 8.300 nan 0.000 0.486 405 A N -1.713 121.150 122.820 0.071 0.000 2.606 405 A HA 0.512 4.831 4.320 -0.001 0.000 0.293 405 A C -2.129 175.360 177.584 -0.158 0.000 1.082 405 A CA -1.133 50.847 52.037 -0.094 0.000 0.685 405 A CB 0.504 19.471 19.000 -0.055 0.000 1.284 405 A HN -0.155 nan 8.150 nan 0.000 0.408 406 P HA -0.139 nan 4.420 nan 0.000 0.220 406 P C 0.680 177.963 177.300 -0.029 0.000 1.144 406 P CA 1.736 64.714 63.100 -0.203 0.000 0.800 406 P CB 0.083 31.624 31.700 -0.266 0.000 0.772 407 N N -1.006 117.715 118.700 0.035 0.000 2.251 407 N HA 0.083 4.822 4.740 -0.001 0.000 0.217 407 N C -0.208 175.432 175.510 0.217 0.000 1.124 407 N CA -0.041 53.115 53.050 0.177 0.000 0.843 407 N CB -0.128 38.516 38.487 0.262 0.000 1.024 407 N HN 0.077 nan 8.380 nan 0.000 0.501 408 L N 0.840 122.147 121.223 0.140 0.000 2.470 408 L HA 0.451 4.790 4.340 -0.001 0.000 0.256 408 L C -1.729 175.234 176.870 0.154 0.000 1.357 408 L CA -0.696 54.241 54.840 0.161 0.000 0.902 408 L CB 1.080 43.245 42.059 0.176 0.000 1.121 408 L HN 0.041 nan 8.230 nan 0.000 0.507 409 L N 3.989 125.269 121.223 0.095 0.000 2.276 409 L HA 0.610 4.949 4.340 -0.001 0.000 0.286 409 L C -1.302 175.644 176.870 0.127 0.000 1.024 409 L CA -0.050 54.820 54.840 0.049 0.000 0.826 409 L CB 0.989 43.010 42.059 -0.063 0.000 1.211 409 L HN 0.377 nan 8.230 nan 0.000 0.422 410 L N 4.173 125.544 121.223 0.247 0.000 2.329 410 L HA 0.523 4.862 4.340 -0.001 0.000 0.279 410 L C -0.530 176.586 176.870 0.409 0.000 1.014 410 L CA -1.005 54.037 54.840 0.337 0.000 0.814 410 L CB 1.839 44.212 42.059 0.525 0.000 1.257 410 L HN 0.610 nan 8.230 nan 0.000 0.424 411 D N 0.768 121.299 120.400 0.218 0.000 2.437 411 D HA 0.204 4.844 4.640 -0.001 0.000 0.259 411 D C 0.957 177.120 176.300 -0.228 0.000 1.118 411 D CA -0.876 53.201 54.000 0.128 0.000 1.017 411 D CB 0.756 41.583 40.800 0.044 0.000 1.120 411 D HN 0.532 nan 8.370 nan 0.000 0.541 412 R N 0.412 120.694 120.500 -0.363 0.000 2.189 412 R HA -0.099 4.241 4.340 -0.001 0.000 0.223 412 R C 1.062 177.055 176.300 -0.512 0.000 1.092 412 R CA 0.891 56.512 56.100 -0.798 0.000 0.989 412 R CB -0.656 29.410 30.300 -0.390 0.000 0.876 412 R HN 0.430 nan 8.270 nan 0.000 0.457 413 N N 0.874 119.408 118.700 -0.276 0.000 2.166 413 N HA -0.174 4.566 4.740 -0.001 0.000 0.186 413 N C 1.615 177.016 175.510 -0.181 0.000 1.019 413 N CA 1.682 54.623 53.050 -0.181 0.000 0.856 413 N CB 0.001 38.425 38.487 -0.105 0.000 0.993 413 N HN 0.537 nan 8.380 nan 0.000 0.426 414 Q N -0.264 119.421 119.800 -0.193 0.000 2.137 414 Q HA 0.001 4.341 4.340 -0.001 0.000 0.198 414 Q C 2.237 178.150 176.000 -0.146 0.000 0.960 414 Q CA 1.011 56.741 55.803 -0.122 0.000 0.847 414 Q CB -0.120 28.593 28.738 -0.041 0.000 0.915 414 Q HN 0.316 nan 8.270 nan 0.000 0.448 415 G N 1.322 109.917 108.800 -0.342 0.000 2.448 415 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.219 415 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.219 415 G C 1.690 176.490 174.900 -0.167 0.000 1.127 415 G CA 1.267 46.215 45.100 -0.253 0.000 0.766 415 G HN 0.389 nan 8.290 nan 0.000 0.552 416 K N 1.154 121.420 120.400 -0.223 0.000 2.148 416 K HA 0.011 4.331 4.320 -0.001 0.000 0.204 416 K C 2.702 179.259 176.600 -0.071 0.000 1.050 416 K CA 1.865 58.074 56.287 -0.129 0.000 0.942 416 K CB -0.940 31.481 32.500 -0.132 0.000 0.724 416 K HN 0.651 nan 8.250 nan 0.000 0.446 417 S N -0.068 115.590 115.700 -0.069 0.000 2.423 417 S HA 0.004 4.474 4.470 -0.001 0.000 0.231 417 S C 0.938 175.528 174.600 -0.017 0.000 1.014 417 S CA 0.721 58.896 58.200 -0.042 0.000 0.965 417 S CB -0.434 62.738 63.200 -0.047 0.000 0.785 417 S HN 0.227 nan 8.310 nan 0.000 0.495 418 V N 2.831 122.746 119.914 0.002 0.000 2.408 418 V HA 0.558 4.678 4.120 -0.001 0.000 0.267 418 V C 0.648 176.786 176.094 0.073 0.000 1.047 418 V CA -0.102 62.225 62.300 0.046 0.000 0.937 418 V CB -0.093 31.780 31.823 0.083 0.000 0.999 418 V HN 0.658 nan 8.190 nan 0.000 0.472 419 E N 3.338 123.585 120.200 0.079 0.000 2.415 419 E HA 0.407 4.756 4.350 -0.001 0.000 0.260 419 E C 1.408 178.090 176.600 0.136 0.000 1.016 419 E CA 0.353 56.799 56.400 0.077 0.000 0.924 419 E CB 0.045 29.782 29.700 0.062 0.000 0.961 419 E HN 1.886 nan 8.360 nan 0.000 0.459 420 G N 1.745 110.544 108.800 -0.003 0.000 2.176 420 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.253 420 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.253 420 G C 1.126 175.708 174.900 -0.531 0.000 0.979 420 G CA 0.971 45.952 45.100 -0.199 0.000 0.641 420 G HN 0.951 nan 8.290 nan 0.000 0.530 421 M N 0.628 120.086 119.600 -0.237 0.000 2.394 421 M HA 0.171 4.650 4.480 -0.001 0.000 0.266 421 M C 2.497 178.804 176.300 0.011 0.000 1.098 421 M CA 1.791 57.019 55.300 -0.120 0.000 1.149 421 M CB 0.076 32.783 32.600 0.179 0.000 1.369 421 M HN 0.301 nan 8.290 nan 0.000 0.450 422 V N -0.431 119.475 119.914 -0.012 0.000 2.392 422 V HA -0.208 3.911 4.120 -0.001 0.000 0.249 422 V C 2.088 178.217 176.094 0.059 0.000 1.059 422 V CA 2.213 64.519 62.300 0.011 0.000 1.051 422 V CB -1.721 30.069 31.823 -0.056 0.000 0.658 422 V HN 0.485 nan 8.190 nan 0.000 0.455 423 E N 0.250 120.456 120.200 0.010 0.000 2.072 423 E HA -0.076 4.274 4.350 -0.001 0.000 0.191 423 E C 2.086 178.714 176.600 0.047 0.000 0.985 423 E CA 1.551 57.963 56.400 0.020 0.000 0.801 423 E CB -0.453 29.242 29.700 -0.009 0.000 0.750 423 E HN 0.808 nan 8.360 nan 0.000 0.452 424 I N -0.484 120.106 120.570 0.032 0.000 2.252 424 I HA -0.120 4.049 4.170 -0.001 0.000 0.245 424 I C 2.244 178.418 176.117 0.095 0.000 1.102 424 I CA 1.102 62.426 61.300 0.041 0.000 1.385 424 I CB -0.352 37.655 38.000 0.012 0.000 1.064 424 I HN 0.128 nan 8.210 nan 0.000 0.414 425 F N 2.272 122.230 119.950 0.013 0.000 2.087 425 F HA -0.332 4.195 4.527 0.000 0.000 0.299 425 F C 2.195 177.994 175.800 -0.003 0.000 1.100 425 F CA 2.025 60.044 58.000 0.033 0.000 1.226 425 F CB -0.332 38.698 39.000 0.050 0.000 0.983 425 F HN 0.128 nan 8.300 nan 0.000 0.479 426 D N -0.446 120.115 120.400 0.268 0.000 2.117 426 D HA -0.177 4.462 4.640 -0.001 0.000 0.198 426 D C 2.420 178.756 176.300 0.061 0.000 0.982 426 D CA 1.432 55.523 54.000 0.152 0.000 0.828 426 D CB -0.355 40.501 40.800 0.094 0.000 0.967 426 D HN 0.331 nan 8.370 nan 0.000 0.464 427 M N -0.059 119.568 119.600 0.045 0.000 2.159 427 M HA -0.105 4.374 4.480 -0.001 0.000 0.263 427 M C 2.269 178.537 176.300 -0.053 0.000 1.063 427 M CA 0.945 56.252 55.300 0.011 0.000 1.110 427 M CB -0.184 32.442 32.600 0.043 0.000 1.374 427 M HN 0.003 nan 8.290 nan 0.000 0.411 428 L N 0.006 121.180 121.223 -0.083 0.000 2.056 428 L HA -0.193 4.147 4.340 -0.001 0.000 0.207 428 L C 2.366 179.116 176.870 -0.199 0.000 1.078 428 L CA 1.029 55.760 54.840 -0.183 0.000 0.749 428 L CB -0.518 41.378 42.059 -0.272 0.000 0.901 428 L HN 0.299 nan 8.230 nan 0.000 0.433 429 L N -0.509 120.637 121.223 -0.129 0.000 2.042 429 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 429 L C 2.837 179.650 176.870 -0.095 0.000 1.076 429 L CA 1.326 56.114 54.840 -0.087 0.000 0.749 429 L CB -0.714 41.365 42.059 0.034 0.000 0.893 429 L HN 0.262 nan 8.230 nan 0.000 0.432 430 A N -0.505 122.267 122.820 -0.080 0.000 1.930 430 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 430 A C 2.340 179.835 177.584 -0.149 0.000 1.175 430 A CA 2.149 54.133 52.037 -0.090 0.000 0.627 430 A CB -0.866 18.093 19.000 -0.069 0.000 0.815 430 A HN 0.424 nan 8.150 nan 0.000 0.443 431 T N -0.553 113.875 114.554 -0.210 0.000 2.746 431 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 431 T C 2.218 176.625 174.700 -0.488 0.000 1.039 431 T CA 1.654 63.538 62.100 -0.360 0.000 1.142 431 T CB -0.374 68.247 68.868 -0.412 0.000 0.866 431 T HN 0.457 nan 8.240 nan 0.000 0.444 432 S N 0.707 116.189 115.700 -0.363 0.000 2.368 432 S HA -0.123 4.346 4.470 -0.001 0.000 0.225 432 S C 2.405 176.928 174.600 -0.128 0.000 1.030 432 S CA 1.426 59.462 58.200 -0.273 0.000 0.999 432 S CB -0.535 62.541 63.200 -0.207 0.000 0.844 432 S HN 0.486 nan 8.310 nan 0.000 0.459 433 S N 1.237 116.873 115.700 -0.106 0.000 2.359 433 S HA -0.181 4.289 4.470 -0.001 0.000 0.223 433 S C 1.891 176.483 174.600 -0.014 0.000 1.039 433 S CA 1.754 59.922 58.200 -0.054 0.000 1.042 433 S CB -0.517 62.652 63.200 -0.052 0.000 0.915 433 S HN 0.553 nan 8.310 nan 0.000 0.439 434 R N 0.817 121.303 120.500 -0.024 0.000 2.080 434 R HA -0.095 4.245 4.340 -0.001 0.000 0.236 434 R C 1.876 178.297 176.300 0.202 0.000 1.137 434 R CA 1.641 57.770 56.100 0.048 0.000 0.943 434 R CB -0.813 29.493 30.300 0.010 0.000 0.846 434 R HN 0.285 nan 8.270 nan 0.000 0.431 435 F N 0.902 120.848 119.950 -0.008 0.000 2.091 435 F HA -0.177 4.348 4.527 -0.002 0.000 0.299 435 F C 2.506 178.295 175.800 -0.018 0.000 1.103 435 F CA 1.799 59.810 58.000 0.019 0.000 1.228 435 F CB -0.970 38.049 39.000 0.031 0.000 0.984 435 F HN 0.166 nan 8.300 nan 0.000 0.477 436 R N -0.150 120.438 120.500 0.147 0.000 2.066 436 R HA -0.154 4.185 4.340 -0.001 0.000 0.232 436 R C 2.163 178.473 176.300 0.017 0.000 1.131 436 R CA 1.446 57.559 56.100 0.020 0.000 0.955 436 R CB -0.088 30.192 30.300 -0.034 0.000 0.851 436 R HN 0.118 nan 8.270 nan 0.000 0.432 437 M N -0.294 119.324 119.600 0.030 0.000 2.296 437 M HA -0.121 4.359 4.480 -0.001 0.000 0.265 437 M C 1.933 178.251 176.300 0.029 0.000 1.064 437 M CA 1.412 56.724 55.300 0.020 0.000 1.109 437 M CB -0.362 32.248 32.600 0.017 0.000 1.396 437 M HN 0.276 nan 8.290 nan 0.000 0.430 438 M N -0.550 119.084 119.600 0.056 0.000 2.541 438 M HA 0.021 4.501 4.480 -0.001 0.000 0.252 438 M C 0.135 176.453 176.300 0.031 0.000 1.125 438 M CA 0.132 55.461 55.300 0.049 0.000 1.091 438 M CB -0.058 32.587 32.600 0.076 0.000 1.420 438 M HN 0.284 nan 8.290 nan 0.000 0.486 439 N N 1.894 120.610 118.700 0.026 0.000 2.758 439 N HA -0.147 4.593 4.740 -0.001 0.000 0.248 439 N C -0.783 174.744 175.510 0.029 0.000 1.076 439 N CA 0.200 53.258 53.050 0.014 0.000 0.696 439 N CB -1.135 37.356 38.487 0.008 0.000 0.979 439 N HN 0.238 nan 8.380 nan 0.000 0.550 440 L N 1.428 122.672 121.223 0.035 0.000 2.559 440 L HA 0.000 4.340 4.340 -0.001 0.000 0.274 440 L C 0.686 177.658 176.870 0.171 0.000 1.205 440 L CA 0.858 55.718 54.840 0.034 0.000 0.907 440 L CB 0.533 42.525 42.059 -0.111 0.000 1.153 440 L HN 0.092 nan 8.230 nan 0.000 0.490 441 Q N 3.647 123.514 119.800 0.113 0.000 2.260 441 Q HA 0.239 4.579 4.340 -0.001 0.000 0.242 441 Q C 1.163 177.220 176.000 0.096 0.000 0.932 441 Q CA 0.447 56.339 55.803 0.149 0.000 0.891 441 Q CB 1.009 29.783 28.738 0.061 0.000 1.222 441 Q HN 0.878 nan 8.270 nan 0.000 0.453 442 G N 1.587 110.451 108.800 0.107 0.000 2.469 442 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.220 442 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.220 442 G C 0.951 175.762 174.900 -0.148 0.000 1.136 442 G CA 0.908 45.884 45.100 -0.206 0.000 0.759 442 G HN 0.544 nan 8.290 nan 0.000 0.562 443 E N 0.463 120.632 120.200 -0.051 0.000 2.152 443 E HA 0.021 4.370 4.350 -0.001 0.000 0.192 443 E C 2.409 178.970 176.600 -0.064 0.000 0.983 443 E CA 0.936 57.310 56.400 -0.042 0.000 0.818 443 E CB -0.093 29.603 29.700 -0.006 0.000 0.758 443 E HN 0.597 nan 8.360 nan 0.000 0.467 444 E N -0.244 119.919 120.200 -0.063 0.000 2.072 444 E HA -0.129 4.221 4.350 -0.001 0.000 0.190 444 E C 1.743 178.268 176.600 -0.124 0.000 0.982 444 E CA 0.622 56.978 56.400 -0.072 0.000 0.803 444 E CB -0.191 29.476 29.700 -0.055 0.000 0.755 444 E HN 0.235 nan 8.360 nan 0.000 0.453 445 F N 2.066 121.796 119.950 -0.366 0.000 2.095 445 F HA -0.253 4.275 4.527 0.001 0.000 0.298 445 F C 2.208 177.799 175.800 -0.348 0.000 1.104 445 F CA 1.730 59.438 58.000 -0.486 0.000 1.232 445 F CB -0.493 37.907 39.000 -1.000 0.000 0.987 445 F HN -0.091 nan 8.300 nan 0.000 0.475 446 V N -1.694 117.914 119.914 -0.509 0.000 2.427 446 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 446 V C 2.425 178.348 176.094 -0.285 0.000 1.051 446 V CA 1.660 63.664 62.300 -0.493 0.000 1.048 446 V CB -1.922 29.786 31.823 -0.192 0.000 0.666 446 V HN 0.542 nan 8.190 nan 0.000 0.456 447 C N 0.259 119.446 119.300 -0.189 0.000 2.429 447 C HA -0.001 4.459 4.460 -0.001 0.000 0.277 447 C C 2.770 177.693 174.990 -0.113 0.000 1.262 447 C CA 1.268 60.223 59.018 -0.106 0.000 1.733 447 C CB -1.226 26.475 27.740 -0.065 0.000 2.010 447 C HN 0.607 nan 8.230 nan 0.000 0.483 448 L N 0.543 121.666 121.223 -0.166 0.000 2.046 448 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 448 L C 2.652 179.438 176.870 -0.140 0.000 1.077 448 L CA 1.559 56.326 54.840 -0.121 0.000 0.747 448 L CB -0.676 41.321 42.059 -0.103 0.000 0.896 448 L HN 0.371 nan 8.230 nan 0.000 0.432 449 K N -0.236 119.979 120.400 -0.309 0.000 2.097 449 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 449 K C 2.241 178.881 176.600 0.067 0.000 1.049 449 K CA 1.512 57.642 56.287 -0.260 0.000 0.933 449 K CB 0.078 32.187 32.500 -0.651 0.000 0.717 449 K HN 0.136 nan 8.250 nan 0.000 0.442 450 S N 0.899 116.660 115.700 0.101 0.000 2.368 450 S HA -0.091 4.379 4.470 -0.001 0.000 0.224 450 S C 1.832 176.456 174.600 0.041 0.000 1.029 450 S CA 1.116 59.383 58.200 0.111 0.000 0.988 450 S CB -0.175 63.038 63.200 0.021 0.000 0.838 450 S HN 0.251 nan 8.310 nan 0.000 0.462 451 I N 1.427 122.003 120.570 0.011 0.000 2.179 451 I HA -0.211 3.959 4.170 -0.001 0.000 0.242 451 I C 2.033 178.163 176.117 0.020 0.000 1.088 451 I CA 1.191 62.498 61.300 0.010 0.000 1.357 451 I CB -0.410 37.596 38.000 0.009 0.000 1.051 451 I HN 0.248 nan 8.210 nan 0.000 0.409 452 I N 0.149 120.734 120.570 0.026 0.000 2.113 452 I HA -0.358 3.812 4.170 -0.001 0.000 0.242 452 I C 2.570 178.715 176.117 0.046 0.000 1.064 452 I CA 1.524 62.841 61.300 0.029 0.000 1.320 452 I CB -0.441 37.570 38.000 0.019 0.000 1.028 452 I HN 0.270 nan 8.210 nan 0.000 0.406 453 L N 0.583 121.865 121.223 0.099 0.000 2.012 453 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 453 L C 2.229 179.147 176.870 0.080 0.000 1.073 453 L CA 1.945 56.847 54.840 0.104 0.000 0.748 453 L CB -0.359 41.750 42.059 0.082 0.000 0.891 453 L HN 0.153 nan 8.230 nan 0.000 0.431 454 L N -0.775 120.478 121.223 0.049 0.000 2.341 454 L HA -0.066 4.274 4.340 -0.001 0.000 0.214 454 L C 2.256 179.095 176.870 -0.051 0.000 1.115 454 L CA 1.000 55.859 54.840 0.032 0.000 0.820 454 L CB -0.492 41.568 42.059 0.003 0.000 0.944 454 L HN 0.487 nan 8.230 nan 0.000 0.452 455 N N -0.883 117.787 118.700 -0.050 0.000 2.402 455 N HA -0.079 4.661 4.740 -0.001 0.000 0.174 455 N C 1.777 177.214 175.510 -0.122 0.000 1.027 455 N CA 0.538 53.530 53.050 -0.097 0.000 0.891 455 N CB 0.407 38.879 38.487 -0.025 0.000 1.016 455 N HN 0.095 nan 8.380 nan 0.000 0.439 456 S N -0.196 115.461 115.700 -0.073 0.000 2.356 456 S HA -0.066 4.403 4.470 -0.001 0.000 0.223 456 S C 1.647 176.176 174.600 -0.118 0.000 1.032 456 S CA 1.444 59.603 58.200 -0.068 0.000 1.005 456 S CB -0.415 62.756 63.200 -0.048 0.000 0.867 456 S HN 0.559 nan 8.310 nan 0.000 0.449 457 G N 0.073 108.766 108.800 -0.179 0.000 3.189 457 G HA2 0.138 4.097 3.960 -0.001 0.000 0.225 457 G HA3 0.138 4.097 3.960 -0.001 0.000 0.225 457 G C 1.107 175.773 174.900 -0.391 0.000 1.159 457 G CA -0.077 44.869 45.100 -0.256 0.000 0.763 457 G HN 0.349 nan 8.290 nan 0.000 0.549 458 V N 0.113 119.731 119.914 -0.493 0.000 2.407 458 V HA -0.122 3.998 4.120 -0.001 0.000 0.248 458 V C 1.750 177.465 176.094 -0.631 0.000 1.055 458 V CA 1.357 63.211 62.300 -0.744 0.000 1.049 458 V CB -0.354 31.090 31.823 -0.632 0.000 0.662 458 V HN 0.507 nan 8.190 nan 0.000 0.455 459 Y N 0.249 120.481 120.300 -0.113 0.000 2.470 459 Y HA 0.195 4.746 4.550 0.002 0.000 0.284 459 Y C 1.835 177.737 175.900 0.004 0.000 1.188 459 Y CA 0.515 58.608 58.100 -0.011 0.000 1.269 459 Y CB -0.552 37.926 38.460 0.030 0.000 1.094 459 Y HN 0.439 nan 8.280 nan 0.000 0.518 460 T N -4.043 110.550 114.554 0.066 0.000 3.174 460 T HA 0.234 4.583 4.350 -0.001 0.000 0.269 460 T C -0.178 174.551 174.700 0.048 0.000 1.017 460 T CA -0.252 61.941 62.100 0.154 0.000 0.899 460 T CB -0.763 68.252 68.868 0.245 0.000 1.077 460 T HN -0.166 nan 8.240 nan 0.000 0.552 461 F N 2.559 122.485 119.950 -0.039 0.000 2.502 461 F HA 0.342 4.870 4.527 0.002 0.000 0.371 461 F C 1.431 177.204 175.800 -0.044 0.000 1.083 461 F CA -2.433 55.460 58.000 -0.179 0.000 1.174 461 F CB 0.641 39.586 39.000 -0.092 0.000 1.096 461 F HN 0.071 nan 8.300 nan 0.000 0.545 462 L N 2.419 123.742 121.223 0.166 0.000 1.989 462 L HA -0.131 4.208 4.340 -0.001 0.000 0.211 462 L C 1.291 178.202 176.870 0.068 0.000 1.071 462 L CA 1.691 56.593 54.840 0.104 0.000 0.749 462 L CB -0.587 41.524 42.059 0.087 0.000 0.890 462 L HN 0.397 nan 8.230 nan 0.000 0.431 463 S N -0.898 114.817 115.700 0.026 0.000 2.576 463 S HA 0.129 4.599 4.470 -0.001 0.000 0.276 463 S C 0.814 175.419 174.600 0.009 0.000 1.339 463 S CA 0.331 58.519 58.200 -0.020 0.000 1.039 463 S CB 1.235 64.376 63.200 -0.098 0.000 0.902 463 S HN 0.484 nan 8.310 nan 0.000 0.516 464 S N 1.510 117.212 115.700 0.003 0.000 2.701 464 S HA 0.137 4.607 4.470 -0.001 0.000 0.242 464 S C 0.733 175.331 174.600 -0.004 0.000 1.025 464 S CA -0.176 58.034 58.200 0.017 0.000 1.016 464 S CB -0.327 62.890 63.200 0.028 0.000 0.977 464 S HN 0.918 nan 8.310 nan 0.000 0.546 465 T N 0.061 114.599 114.554 -0.027 0.000 2.791 465 T HA 0.126 4.476 4.350 -0.001 0.000 0.323 465 T C 1.437 176.115 174.700 -0.038 0.000 1.082 465 T CA -0.334 61.744 62.100 -0.038 0.000 1.084 465 T CB 0.153 68.984 68.868 -0.062 0.000 0.992 465 T HN 0.243 nan 8.240 nan 0.000 0.547 466 L N 0.606 121.808 121.223 -0.035 0.000 2.013 466 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 466 L C 3.022 179.865 176.870 -0.045 0.000 1.073 466 L CA 2.010 56.832 54.840 -0.031 0.000 0.753 466 L CB -0.539 41.503 42.059 -0.028 0.000 0.890 466 L HN 0.909 nan 8.230 nan 0.000 0.432 467 K N -0.671 119.689 120.400 -0.065 0.000 2.044 467 K HA -0.220 4.099 4.320 -0.001 0.000 0.210 467 K C 2.138 178.673 176.600 -0.108 0.000 1.049 467 K CA 1.992 58.226 56.287 -0.089 0.000 0.927 467 K CB -0.075 32.362 32.500 -0.106 0.000 0.713 467 K HN 0.215 nan 8.250 nan 0.000 0.443 468 S N 0.959 116.587 115.700 -0.121 0.000 2.383 468 S HA -0.115 4.355 4.470 -0.001 0.000 0.229 468 S C 1.838 176.390 174.600 -0.079 0.000 1.030 468 S CA 1.188 59.297 58.200 -0.150 0.000 1.002 468 S CB -0.127 62.997 63.200 -0.126 0.000 0.829 468 S HN 0.252 nan 8.310 nan 0.000 0.467 469 L N 0.832 122.039 121.223 -0.027 0.000 2.095 469 L HA -0.045 4.295 4.340 -0.001 0.000 0.204 469 L C 2.459 179.344 176.870 0.026 0.000 1.080 469 L CA 0.988 55.842 54.840 0.023 0.000 0.759 469 L CB -0.498 41.577 42.059 0.027 0.000 0.914 469 L HN 0.292 nan 8.230 nan 0.000 0.439 470 E N -0.000 120.197 120.200 -0.004 0.000 2.049 470 E HA -0.252 4.098 4.350 -0.001 0.000 0.198 470 E C 2.105 178.710 176.600 0.008 0.000 1.007 470 E CA 1.424 57.822 56.400 -0.004 0.000 0.809 470 E CB -0.083 29.594 29.700 -0.039 0.000 0.749 470 E HN 0.424 nan 8.360 nan 0.000 0.450 471 E N 1.003 121.178 120.200 -0.043 0.000 2.038 471 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 471 E C 2.035 178.657 176.600 0.035 0.000 1.000 471 E CA 1.125 57.497 56.400 -0.046 0.000 0.803 471 E CB -0.201 29.386 29.700 -0.188 0.000 0.750 471 E HN 0.241 nan 8.360 nan 0.000 0.448 472 K N 0.546 120.967 120.400 0.035 0.000 2.103 472 K HA -0.190 4.129 4.320 -0.001 0.000 0.207 472 K C 1.998 178.654 176.600 0.093 0.000 1.048 472 K CA 1.568 57.901 56.287 0.077 0.000 0.930 472 K CB -0.199 32.407 32.500 0.176 0.000 0.716 472 K HN 0.104 nan 8.250 nan 0.000 0.444 473 D N 0.012 120.496 120.400 0.140 0.000 2.144 473 D HA -0.200 4.440 4.640 -0.001 0.000 0.200 473 D C 1.956 178.340 176.300 0.139 0.000 0.978 473 D CA 1.142 55.239 54.000 0.162 0.000 0.833 473 D CB 0.084 40.956 40.800 0.120 0.000 0.961 473 D HN 0.260 nan 8.370 nan 0.000 0.470 474 H N -0.132 118.949 119.070 0.018 0.000 2.321 474 H HA -0.032 4.525 4.556 0.001 0.000 0.300 474 H C 1.981 177.304 175.328 -0.008 0.000 1.087 474 H CA 1.811 57.859 56.048 -0.000 0.000 1.319 474 H CB -0.311 29.435 29.762 -0.026 0.000 1.379 474 H HN 0.229 nan 8.280 nan 0.000 0.501 475 I N -0.006 120.506 120.570 -0.097 0.000 2.163 475 I HA -0.325 3.845 4.170 -0.001 0.000 0.243 475 I C 2.285 178.283 176.117 -0.198 0.000 1.085 475 I CA 1.432 62.610 61.300 -0.204 0.000 1.347 475 I CB -0.370 37.527 38.000 -0.171 0.000 1.044 475 I HN 0.455 nan 8.210 nan 0.000 0.408 476 H N 0.723 119.782 119.070 -0.018 0.000 2.387 476 H HA -0.063 4.495 4.556 0.003 0.000 0.299 476 H C 2.430 177.741 175.328 -0.028 0.000 1.090 476 H CA 1.194 57.237 56.048 -0.008 0.000 1.332 476 H CB -0.215 29.567 29.762 0.032 0.000 1.386 476 H HN 0.321 nan 8.280 nan 0.000 0.516 477 R N 0.104 120.640 120.500 0.060 0.000 2.081 477 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 477 R C 2.460 178.726 176.300 -0.057 0.000 1.131 477 R CA 1.186 57.287 56.100 0.002 0.000 0.960 477 R CB -0.203 30.095 30.300 -0.004 0.000 0.856 477 R HN 0.076 nan 8.270 nan 0.000 0.436 478 V N 1.443 121.264 119.914 -0.155 0.000 2.407 478 V HA -0.216 3.904 4.120 -0.001 0.000 0.248 478 V C 2.275 178.328 176.094 -0.068 0.000 1.055 478 V CA 1.564 63.774 62.300 -0.150 0.000 1.049 478 V CB -0.435 31.239 31.823 -0.249 0.000 0.662 478 V HN 0.264 nan 8.190 nan 0.000 0.455 479 L N -0.240 120.961 121.223 -0.037 0.000 2.046 479 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 479 L C 2.389 179.273 176.870 0.023 0.000 1.077 479 L CA 1.559 56.404 54.840 0.008 0.000 0.747 479 L CB -0.696 41.394 42.059 0.052 0.000 0.896 479 L HN 0.310 nan 8.230 nan 0.000 0.432 480 D N 0.038 120.456 120.400 0.031 0.000 2.104 480 D HA -0.217 4.422 4.640 -0.001 0.000 0.194 480 D C 2.123 178.431 176.300 0.014 0.000 0.994 480 D CA 1.187 55.205 54.000 0.029 0.000 0.830 480 D CB -0.037 40.782 40.800 0.031 0.000 0.959 480 D HN 0.104 nan 8.370 nan 0.000 0.452 481 K N 0.415 120.813 120.400 -0.002 0.000 2.074 481 K HA -0.126 4.193 4.320 -0.001 0.000 0.209 481 K C 2.109 178.706 176.600 -0.006 0.000 1.048 481 K CA 1.034 57.315 56.287 -0.010 0.000 0.926 481 K CB -0.220 32.264 32.500 -0.026 0.000 0.713 481 K HN 0.146 nan 8.250 nan 0.000 0.444 482 I N 0.050 120.616 120.570 -0.007 0.000 2.315 482 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 482 I C 1.996 178.121 176.117 0.013 0.000 1.117 482 I CA 1.290 62.589 61.300 -0.002 0.000 1.404 482 I CB -0.571 37.423 38.000 -0.011 0.000 1.071 482 I HN 0.213 nan 8.210 nan 0.000 0.419 483 T N 0.421 114.989 114.554 0.022 0.000 2.652 483 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 483 T C 1.515 176.242 174.700 0.044 0.000 1.039 483 T CA 1.773 63.894 62.100 0.036 0.000 1.153 483 T CB -0.367 68.526 68.868 0.042 0.000 0.863 483 T HN 0.318 nan 8.240 nan 0.000 0.428 484 D N 0.919 121.342 120.400 0.038 0.000 2.123 484 D HA -0.080 4.559 4.640 -0.001 0.000 0.196 484 D C 2.329 178.665 176.300 0.061 0.000 0.992 484 D CA 1.312 55.339 54.000 0.045 0.000 0.833 484 D CB -0.686 40.126 40.800 0.020 0.000 0.954 484 D HN 0.367 nan 8.370 nan 0.000 0.455 485 T N 0.964 115.542 114.554 0.040 0.000 2.737 485 T HA -0.050 4.300 4.350 -0.001 0.000 0.265 485 T C 2.279 177.031 174.700 0.086 0.000 1.038 485 T CA 0.458 62.592 62.100 0.056 0.000 1.144 485 T CB -0.340 68.539 68.868 0.019 0.000 0.866 485 T HN 0.102 nan 8.240 nan 0.000 0.434 486 L N 0.564 121.817 121.223 0.051 0.000 2.012 486 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 486 L C 2.561 179.458 176.870 0.044 0.000 1.073 486 L CA 1.072 55.935 54.840 0.038 0.000 0.748 486 L CB -0.556 41.518 42.059 0.025 0.000 0.891 486 L HN 0.232 nan 8.230 nan 0.000 0.431 487 I N -0.763 119.842 120.570 0.059 0.000 2.226 487 I HA -0.350 3.819 4.170 -0.001 0.000 0.245 487 I C 2.549 178.696 176.117 0.050 0.000 1.100 487 I CA 1.628 62.957 61.300 0.049 0.000 1.374 487 I CB -1.345 36.698 38.000 0.070 0.000 1.057 487 I HN 0.476 nan 8.210 nan 0.000 0.413 488 H N 1.479 120.548 119.070 -0.002 0.000 2.319 488 H HA -0.171 4.385 4.556 -0.001 0.000 0.299 488 H C 2.399 177.722 175.328 -0.008 0.000 1.092 488 H CA 1.729 57.774 56.048 -0.005 0.000 1.302 488 H CB -0.030 29.731 29.762 -0.002 0.000 1.373 488 H HN 0.228 nan 8.280 nan 0.000 0.497 489 L N 0.149 121.337 121.223 -0.059 0.000 2.043 489 L HA -0.260 4.080 4.340 -0.001 0.000 0.212 489 L C 3.028 179.829 176.870 -0.114 0.000 1.075 489 L CA 1.549 56.327 54.840 -0.102 0.000 0.752 489 L CB -0.356 41.697 42.059 -0.010 0.000 0.891 489 L HN 0.331 nan 8.230 nan 0.000 0.432 490 M N -1.071 118.483 119.600 -0.077 0.000 2.200 490 M HA -0.110 4.370 4.480 -0.001 0.000 0.265 490 M C 2.530 178.774 176.300 -0.094 0.000 1.066 490 M CA 1.559 56.816 55.300 -0.070 0.000 1.127 490 M CB -0.487 32.083 32.600 -0.051 0.000 1.379 490 M HN 0.292 nan 8.290 nan 0.000 0.420 491 A N 0.787 123.538 122.820 -0.114 0.000 1.902 491 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 491 A C 2.127 179.624 177.584 -0.145 0.000 1.181 491 A CA 1.601 53.568 52.037 -0.117 0.000 0.623 491 A CB -0.519 18.425 19.000 -0.094 0.000 0.818 491 A HN 0.414 nan 8.150 nan 0.000 0.443 492 K N -0.539 119.723 120.400 -0.229 0.000 2.283 492 K HA 0.036 4.356 4.320 -0.001 0.000 0.202 492 K C 1.775 178.307 176.600 -0.113 0.000 1.048 492 K CA 0.840 57.006 56.287 -0.202 0.000 0.948 492 K CB -0.160 32.170 32.500 -0.284 0.000 0.742 492 K HN 0.451 nan 8.250 nan 0.000 0.458 493 A N 0.191 122.953 122.820 -0.096 0.000 2.275 493 A HA 0.218 4.537 4.320 -0.001 0.000 0.212 493 A C 1.275 178.828 177.584 -0.051 0.000 1.201 493 A CA 0.748 52.748 52.037 -0.061 0.000 0.843 493 A CB -0.005 18.965 19.000 -0.050 0.000 0.873 493 A HN 0.363 nan 8.150 nan 0.000 0.492 494 G N -0.962 107.803 108.800 -0.059 0.000 2.141 494 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.231 494 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.231 494 G C 0.071 174.943 174.900 -0.045 0.000 0.984 494 G CA 0.100 45.171 45.100 -0.047 0.000 0.660 494 G HN 0.396 nan 8.290 nan 0.000 0.525 495 L N 1.874 123.064 121.223 -0.054 0.000 2.461 495 L HA 0.382 4.721 4.340 -0.001 0.000 0.272 495 L C 1.772 178.604 176.870 -0.064 0.000 1.197 495 L CA 0.210 55.017 54.840 -0.054 0.000 0.836 495 L CB 0.376 42.399 42.059 -0.060 0.000 1.105 495 L HN 0.440 nan 8.230 nan 0.000 0.477 496 T N -0.740 113.779 114.554 -0.058 0.000 2.748 496 T HA 0.154 4.504 4.350 -0.001 0.000 0.304 496 T C 1.392 176.026 174.700 -0.109 0.000 1.041 496 T CA -0.643 61.420 62.100 -0.061 0.000 1.033 496 T CB 0.781 69.624 68.868 -0.041 0.000 0.995 496 T HN 0.462 nan 8.240 nan 0.000 0.536 497 L N 0.261 121.413 121.223 -0.119 0.000 2.042 497 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 497 L C 3.278 179.946 176.870 -0.336 0.000 1.076 497 L CA 1.829 56.522 54.840 -0.245 0.000 0.749 497 L CB -0.626 41.368 42.059 -0.107 0.000 0.893 497 L HN 0.845 nan 8.230 nan 0.000 0.432 498 Q N -0.145 119.595 119.800 -0.099 0.000 2.050 498 Q HA -0.278 4.062 4.340 -0.001 0.000 0.202 498 Q C 2.215 178.193 176.000 -0.037 0.000 0.980 498 Q CA 1.819 57.619 55.803 -0.004 0.000 0.840 498 Q CB -0.004 28.751 28.738 0.027 0.000 0.898 498 Q HN 0.561 nan 8.270 nan 0.000 0.424 499 Q N -0.248 119.516 119.800 -0.060 0.000 2.167 499 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 499 Q C 2.123 178.085 176.000 -0.064 0.000 0.970 499 Q CA 1.441 57.218 55.803 -0.043 0.000 0.855 499 Q CB 0.044 28.759 28.738 -0.038 0.000 0.911 499 Q HN 0.472 nan 8.270 nan 0.000 0.438 500 Q N -0.469 119.244 119.800 -0.147 0.000 2.020 500 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 500 Q C 1.999 177.942 176.000 -0.095 0.000 0.982 500 Q CA 1.277 56.982 55.803 -0.164 0.000 0.838 500 Q CB -0.084 28.487 28.738 -0.278 0.000 0.899 500 Q HN 0.540 nan 8.270 nan 0.000 0.423 501 H N 0.679 119.756 119.070 0.012 0.000 2.353 501 H HA -0.096 4.459 4.556 -0.001 0.000 0.300 501 H C 2.078 177.416 175.328 0.016 0.000 1.090 501 H CA 1.347 57.404 56.048 0.015 0.000 1.327 501 H CB -0.188 29.582 29.762 0.013 0.000 1.383 501 H HN 0.378 nan 8.280 nan 0.000 0.508 502 Q N 0.329 120.200 119.800 0.120 0.000 2.061 502 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 502 Q C 2.519 178.552 176.000 0.056 0.000 0.984 502 Q CA 1.232 57.080 55.803 0.074 0.000 0.846 502 Q CB -0.024 28.744 28.738 0.049 0.000 0.902 502 Q HN 0.326 nan 8.270 nan 0.000 0.421 503 R N 0.479 121.002 120.500 0.038 0.000 2.090 503 R HA -0.134 4.206 4.340 -0.001 0.000 0.228 503 R C 2.291 178.617 176.300 0.042 0.000 1.110 503 R CA 0.726 56.845 56.100 0.032 0.000 0.973 503 R CB -0.192 30.116 30.300 0.012 0.000 0.869 503 R HN 0.211 nan 8.270 nan 0.000 0.440 504 L N 0.899 122.153 121.223 0.051 0.000 2.012 504 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 504 L C 2.249 179.158 176.870 0.065 0.000 1.073 504 L CA 2.260 57.136 54.840 0.060 0.000 0.748 504 L CB -0.685 41.424 42.059 0.082 0.000 0.891 504 L HN 0.228 nan 8.230 nan 0.000 0.431 505 A N -1.101 121.761 122.820 0.071 0.000 1.877 505 A HA -0.279 4.041 4.320 -0.001 0.000 0.216 505 A C 2.186 179.811 177.584 0.069 0.000 1.186 505 A CA 1.918 53.994 52.037 0.066 0.000 0.620 505 A CB -0.656 18.381 19.000 0.062 0.000 0.822 505 A HN 0.666 nan 8.150 nan 0.000 0.443 506 Q N -0.390 119.450 119.800 0.066 0.000 2.096 506 Q HA -0.100 4.240 4.340 -0.001 0.000 0.204 506 Q C 2.085 178.139 176.000 0.090 0.000 0.982 506 Q CA 1.525 57.371 55.803 0.072 0.000 0.850 506 Q CB -0.350 28.424 28.738 0.061 0.000 0.901 506 Q HN 0.679 nan 8.270 nan 0.000 0.422 507 L N 0.033 121.303 121.223 0.079 0.000 2.046 507 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 507 L C 2.202 179.134 176.870 0.103 0.000 1.077 507 L CA 0.999 55.890 54.840 0.085 0.000 0.747 507 L CB -0.320 41.766 42.059 0.045 0.000 0.896 507 L HN 0.282 nan 8.230 nan 0.000 0.432 508 L N -0.813 120.461 121.223 0.086 0.000 2.240 508 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 508 L C 2.393 179.324 176.870 0.101 0.000 1.106 508 L CA 0.615 55.506 54.840 0.085 0.000 0.793 508 L CB -0.250 41.850 42.059 0.068 0.000 0.927 508 L HN 0.273 nan 8.230 nan 0.000 0.446 509 L N -0.337 120.952 121.223 0.111 0.000 2.141 509 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 509 L C 2.409 179.410 176.870 0.218 0.000 1.094 509 L CA 1.065 55.986 54.840 0.136 0.000 0.763 509 L CB -0.301 41.834 42.059 0.127 0.000 0.908 509 L HN 0.214 nan 8.230 nan 0.000 0.437 510 I N -0.131 120.564 120.570 0.209 0.000 2.335 510 I HA -0.317 3.853 4.170 -0.001 0.000 0.251 510 I C 2.285 178.540 176.117 0.231 0.000 1.129 510 I CA 1.233 62.681 61.300 0.247 0.000 1.402 510 I CB -0.227 37.940 38.000 0.277 0.000 1.069 510 I HN 0.239 nan 8.210 nan 0.000 0.424 511 L N 0.067 121.393 121.223 0.172 0.000 2.131 511 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 511 L C 2.745 179.670 176.870 0.093 0.000 1.092 511 L CA 1.511 56.426 54.840 0.124 0.000 0.759 511 L CB -0.804 41.309 42.059 0.091 0.000 0.903 511 L HN 0.380 nan 8.230 nan 0.000 0.435 512 S N -1.031 114.714 115.700 0.076 0.000 2.402 512 S HA -0.191 4.279 4.470 -0.001 0.000 0.229 512 S C 1.941 176.502 174.600 -0.064 0.000 1.021 512 S CA 0.767 58.958 58.200 -0.015 0.000 0.974 512 S CB -0.435 62.722 63.200 -0.070 0.000 0.800 512 S HN 0.486 nan 8.310 nan 0.000 0.484 513 H N 0.679 119.781 119.070 0.053 0.000 2.428 513 H HA 0.155 4.711 4.556 -0.001 0.000 0.296 513 H C 2.132 177.501 175.328 0.069 0.000 1.062 513 H CA 1.390 57.478 56.048 0.066 0.000 1.350 513 H CB -0.142 29.639 29.762 0.032 0.000 1.403 513 H HN 0.454 nan 8.280 nan 0.000 0.533 514 I N 0.683 121.343 120.570 0.150 0.000 2.179 514 I HA -0.255 3.915 4.170 -0.001 0.000 0.242 514 I C 2.843 178.976 176.117 0.027 0.000 1.088 514 I CA 0.911 62.250 61.300 0.065 0.000 1.357 514 I CB -0.116 37.924 38.000 0.066 0.000 1.051 514 I HN 0.044 nan 8.210 nan 0.000 0.409 515 R N 0.684 121.204 120.500 0.033 0.000 2.112 515 R HA -0.291 4.048 4.340 -0.001 0.000 0.242 515 R C 2.383 178.692 176.300 0.015 0.000 1.137 515 R CA 2.154 58.259 56.100 0.008 0.000 0.944 515 R CB -0.924 29.386 30.300 0.018 0.000 0.857 515 R HN 0.434 nan 8.270 nan 0.000 0.435 516 H N -0.499 118.546 119.070 -0.042 0.000 2.319 516 H HA -0.052 4.503 4.556 -0.001 0.000 0.299 516 H C 1.895 177.209 175.328 -0.025 0.000 1.092 516 H CA 2.570 58.595 56.048 -0.039 0.000 1.302 516 H CB -0.154 29.578 29.762 -0.049 0.000 1.373 516 H HN 0.222 nan 8.280 nan 0.000 0.497 517 M N -0.964 118.595 119.600 -0.068 0.000 2.117 517 M HA -0.184 4.296 4.480 -0.001 0.000 0.262 517 M C 2.656 178.871 176.300 -0.142 0.000 1.065 517 M CA 1.666 56.892 55.300 -0.123 0.000 1.114 517 M CB -0.267 32.307 32.600 -0.043 0.000 1.361 517 M HN 0.312 nan 8.290 nan 0.000 0.408 518 S N 0.794 116.414 115.700 -0.132 0.000 2.359 518 S HA -0.169 4.301 4.470 -0.001 0.000 0.224 518 S C 1.658 176.162 174.600 -0.160 0.000 1.035 518 S CA 1.688 59.783 58.200 -0.174 0.000 1.018 518 S CB -0.334 62.752 63.200 -0.190 0.000 0.876 518 S HN 0.455 nan 8.310 nan 0.000 0.448 519 N N 1.367 119.981 118.700 -0.145 0.000 2.084 519 N HA -0.054 4.685 4.740 -0.001 0.000 0.190 519 N C 1.651 177.087 175.510 -0.123 0.000 1.030 519 N CA 1.122 54.100 53.050 -0.120 0.000 0.849 519 N CB -0.370 38.058 38.487 -0.097 0.000 1.012 519 N HN 0.367 nan 8.380 nan 0.000 0.423 520 K N 0.605 120.887 120.400 -0.196 0.000 2.148 520 K HA 0.046 4.365 4.320 -0.001 0.000 0.204 520 K C 2.067 178.644 176.600 -0.039 0.000 1.050 520 K CA 0.741 56.937 56.287 -0.150 0.000 0.942 520 K CB -0.935 31.420 32.500 -0.241 0.000 0.724 520 K HN 0.256 nan 8.250 nan 0.000 0.446 521 G N 1.598 110.370 108.800 -0.046 0.000 2.421 521 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.216 521 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.216 521 G C 1.551 176.484 174.900 0.055 0.000 1.171 521 G CA 0.733 45.849 45.100 0.027 0.000 0.775 521 G HN 0.127 nan 8.290 nan 0.000 0.543 522 M N 0.567 120.166 119.600 -0.002 0.000 2.149 522 M HA -0.053 4.427 4.480 -0.001 0.000 0.261 522 M C 2.345 178.712 176.300 0.111 0.000 1.064 522 M CA 1.281 56.614 55.300 0.055 0.000 1.102 522 M CB -1.053 31.559 32.600 0.020 0.000 1.369 522 M HN 0.379 nan 8.290 nan 0.000 0.408 523 E N -0.738 119.508 120.200 0.076 0.000 2.077 523 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 523 E C 2.054 178.771 176.600 0.196 0.000 0.989 523 E CA 1.077 57.535 56.400 0.098 0.000 0.800 523 E CB -0.408 29.318 29.700 0.044 0.000 0.746 523 E HN 0.625 nan 8.360 nan 0.000 0.452 524 H N 0.877 119.986 119.070 0.064 0.000 2.293 524 H HA -0.100 4.456 4.556 -0.001 0.000 0.300 524 H C 2.219 177.605 175.328 0.096 0.000 1.082 524 H CA 1.193 57.283 56.048 0.070 0.000 1.308 524 H CB 0.045 29.835 29.762 0.046 0.000 1.375 524 H HN 0.095 nan 8.280 nan 0.000 0.495 525 L N -0.207 121.033 121.223 0.027 0.000 2.083 525 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 525 L C 2.517 179.429 176.870 0.069 0.000 1.083 525 L CA 1.191 56.021 54.840 -0.016 0.000 0.752 525 L CB -0.566 41.547 42.059 0.090 0.000 0.899 525 L HN 0.337 nan 8.230 nan 0.000 0.433 526 Y N 0.600 120.916 120.300 0.026 0.000 2.352 526 Y HA -0.260 4.288 4.550 -0.002 0.000 0.292 526 Y C 2.851 178.763 175.900 0.021 0.000 1.136 526 Y CA 1.416 59.535 58.100 0.033 0.000 1.227 526 Y CB -0.023 38.466 38.460 0.048 0.000 0.991 526 Y HN 0.252 nan 8.280 nan 0.000 0.545 527 S N -0.557 115.241 115.700 0.162 0.000 2.461 527 S HA -0.000 4.469 4.470 -0.001 0.000 0.228 527 S C 1.060 175.653 174.600 -0.012 0.000 1.005 527 S CA -0.008 58.245 58.200 0.089 0.000 0.942 527 S CB -0.321 62.971 63.200 0.154 0.000 0.776 527 S HN 0.184 nan 8.310 nan 0.000 0.514 535 P HA 0.080 nan 4.420 nan 0.000 0.263 535 P C 0.742 178.079 177.300 0.061 0.000 1.175 535 P CA -0.005 63.133 63.100 0.062 0.000 0.761 535 P CB 0.598 32.349 31.700 0.085 0.000 0.794 536 L N 4.009 125.256 121.223 0.040 0.000 2.051 536 L HA -0.250 4.090 4.340 -0.001 0.000 0.214 536 L C 2.221 179.096 176.870 0.009 0.000 1.076 536 L CA 1.814 56.634 54.840 -0.033 0.000 0.758 536 L CB -1.435 40.574 42.059 -0.083 0.000 0.890 536 L HN 0.421 nan 8.230 nan 0.000 0.433 537 Y N 0.697 120.989 120.300 -0.013 0.000 2.102 537 Y HA -0.336 4.213 4.550 -0.002 0.000 0.280 537 Y C 2.313 178.213 175.900 0.001 0.000 1.178 537 Y CA 2.360 60.465 58.100 0.007 0.000 1.146 537 Y CB -0.357 38.124 38.460 0.035 0.000 0.968 537 Y HN 0.375 nan 8.280 nan 0.000 0.504 538 D N -0.175 120.356 120.400 0.218 0.000 2.178 538 D HA -0.169 4.470 4.640 -0.001 0.000 0.202 538 D C 2.250 178.562 176.300 0.019 0.000 0.974 538 D CA 1.124 55.201 54.000 0.128 0.000 0.841 538 D CB -0.471 40.396 40.800 0.111 0.000 0.953 538 D HN 0.402 nan 8.370 nan 0.000 0.478 539 L N 0.186 121.397 121.223 -0.019 0.000 2.027 539 L HA -0.121 4.218 4.340 -0.001 0.000 0.206 539 L C 2.343 179.162 176.870 -0.086 0.000 1.074 539 L CA 0.899 55.703 54.840 -0.061 0.000 0.745 539 L CB -0.075 41.927 42.059 -0.095 0.000 0.898 539 L HN -0.008 nan 8.230 nan 0.000 0.433 540 L N -1.591 119.559 121.223 -0.121 0.000 2.027 540 L HA -0.220 4.120 4.340 -0.001 0.000 0.206 540 L C 2.410 179.208 176.870 -0.120 0.000 1.074 540 L CA 0.684 55.446 54.840 -0.130 0.000 0.745 540 L CB -0.699 41.261 42.059 -0.165 0.000 0.898 540 L HN 0.243 nan 8.230 nan 0.000 0.433 541 L N 0.771 121.896 121.223 -0.163 0.000 1.991 541 L HA -0.305 4.035 4.340 -0.001 0.000 0.221 541 L C 2.576 179.416 176.870 -0.051 0.000 1.079 541 L CA 2.418 57.190 54.840 -0.113 0.000 0.778 541 L CB -0.652 41.369 42.059 -0.062 0.000 0.893 541 L HN 0.361 nan 8.230 nan 0.000 0.437 542 E N -0.686 119.493 120.200 -0.036 0.000 2.086 542 E HA -0.300 4.050 4.350 -0.001 0.000 0.200 542 E C 2.044 178.617 176.600 -0.044 0.000 1.012 542 E CA 2.584 58.968 56.400 -0.028 0.000 0.812 542 E CB -0.387 29.300 29.700 -0.022 0.000 0.743 542 E HN 0.608 nan 8.360 nan 0.000 0.453 543 M N -0.614 118.954 119.600 -0.053 0.000 2.156 543 M HA -0.044 4.436 4.480 -0.001 0.000 0.264 543 M C 2.245 178.518 176.300 -0.045 0.000 1.067 543 M CA 1.087 56.353 55.300 -0.055 0.000 1.131 543 M CB -0.108 32.458 32.600 -0.057 0.000 1.368 543 M HN 0.159 nan 8.290 nan 0.000 0.416 544 L N -0.501 120.703 121.223 -0.032 0.000 2.313 544 L HA -0.087 4.253 4.340 -0.001 0.000 0.214 544 L C 0.730 177.589 176.870 -0.019 0.000 1.119 544 L CA 0.365 55.201 54.840 -0.007 0.000 0.809 544 L CB -0.261 41.808 42.059 0.017 0.000 0.933 544 L HN 0.124 nan 8.230 nan 0.000 0.449 545 D N 1.325 121.708 120.400 -0.029 0.000 2.508 545 D HA 0.255 4.894 4.640 -0.001 0.000 0.224 545 D C 0.103 176.377 176.300 -0.044 0.000 1.171 545 D CA -0.041 53.945 54.000 -0.023 0.000 1.006 545 D CB 0.345 41.139 40.800 -0.010 0.000 1.073 545 D HN 0.123 nan 8.370 nan 0.000 0.513 546 A N 3.166 125.953 122.820 -0.055 0.000 2.351 546 A HA 0.458 4.777 4.320 -0.001 0.000 0.257 546 A C 0.069 177.620 177.584 -0.055 0.000 1.087 546 A CA -0.470 51.498 52.037 -0.115 0.000 0.798 546 A CB 0.220 19.162 19.000 -0.096 0.000 1.033 546 A HN 0.754 nan 8.150 nan 0.000 0.488 547 H N -0.626 118.443 119.070 -0.001 0.000 2.499 547 H HA 0.626 5.179 4.556 -0.005 0.000 0.352 547 H C 0.307 175.634 175.328 -0.001 0.000 1.237 547 H CA -0.791 55.256 56.048 -0.001 0.000 1.343 547 H CB 0.496 30.257 29.762 -0.001 0.000 1.578 547 H HN 0.591 nan 8.280 nan 0.000 0.577 548 R N 1.609 122.260 120.500 0.252 0.000 3.130 548 R HA 0.354 4.694 4.340 -0.001 0.000 0.348 548 R C -0.993 175.380 176.300 0.122 0.000 1.241 548 R CA -0.337 55.861 56.100 0.163 0.000 1.141 548 R CB -0.570 29.774 30.300 0.074 0.000 1.453 548 R HN 0.440 nan 8.270 nan 0.000 0.590 549 L N 0.000 121.318 121.223 0.158 0.000 2.949 549 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 549 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 549 L CB 0.000 41.836 42.059 -0.371 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502