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 2pog_1_A DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYXXXX XXXXASMMGL 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 YSMKXXXXVP LYDLLLEMLD AHRLH 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 0.000 176.887 176.870 0.028 0.000 1.165 306 L CA 0.000 54.852 54.840 0.020 0.000 0.813 306 L CB 0.000 42.064 42.059 0.008 0.000 0.961 307 A N 1.337 124.188 122.820 0.051 0.000 2.067 307 A HA 0.200 4.520 4.320 -0.000 0.000 0.219 307 A C 1.982 179.581 177.584 0.025 0.000 1.158 307 A CA 1.450 53.511 52.037 0.039 0.000 0.661 307 A CB -0.524 18.513 19.000 0.061 0.000 0.801 307 A HN 0.476 nan 8.150 nan 0.000 0.452 308 L N 0.275 121.523 121.223 0.041 0.000 2.554 308 L HA -0.026 4.314 4.340 -0.000 0.000 0.226 308 L C 2.153 179.029 176.870 0.009 0.000 1.137 308 L CA 1.036 55.890 54.840 0.022 0.000 0.863 308 L CB -0.135 41.950 42.059 0.043 0.000 0.985 308 L HN 0.540 nan 8.230 nan 0.000 0.451 309 S N -1.313 114.391 115.700 0.008 0.000 2.524 309 S HA 0.209 4.679 4.470 -0.000 0.000 0.215 309 S C 0.725 175.319 174.600 -0.010 0.000 0.986 309 S CA -0.451 57.749 58.200 -0.001 0.000 0.911 309 S CB -0.098 63.103 63.200 0.002 0.000 0.805 309 S HN 0.166 nan 8.310 nan 0.000 0.501 310 L N 3.288 124.504 121.223 -0.013 0.000 2.461 310 L HA 0.236 4.576 4.340 -0.000 0.000 0.272 310 L C 1.246 178.093 176.870 -0.039 0.000 1.197 310 L CA -0.215 54.611 54.840 -0.022 0.000 0.836 310 L CB 0.455 42.501 42.059 -0.021 0.000 1.105 310 L HN 0.339 nan 8.230 nan 0.000 0.477 311 T N -0.847 113.676 114.554 -0.052 0.000 2.810 311 T HA 0.390 4.740 4.350 -0.000 0.000 0.277 311 T C 1.112 175.741 174.700 -0.117 0.000 0.973 311 T CA -0.205 61.842 62.100 -0.088 0.000 0.949 311 T CB 1.378 70.190 68.868 -0.093 0.000 1.075 311 T HN 0.620 nan 8.240 nan 0.000 0.537 312 A N 0.584 123.275 122.820 -0.216 0.000 1.877 312 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 312 A C 2.075 179.578 177.584 -0.135 0.000 1.186 312 A CA 1.725 53.621 52.037 -0.234 0.000 0.620 312 A CB -1.123 17.539 19.000 -0.563 0.000 0.822 312 A HN 0.930 nan 8.150 nan 0.000 0.443 313 D N -0.393 119.920 120.400 -0.146 0.000 2.117 313 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 313 D C 2.148 178.437 176.300 -0.018 0.000 0.987 313 D CA 1.594 55.576 54.000 -0.029 0.000 0.829 313 D CB -0.359 40.437 40.800 -0.007 0.000 0.961 313 D HN 0.651 nan 8.370 nan 0.000 0.460 314 Q N -0.232 119.548 119.800 -0.034 0.000 2.119 314 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 314 Q C 2.108 178.098 176.000 -0.018 0.000 0.972 314 Q CA 0.820 56.611 55.803 -0.020 0.000 0.847 314 Q CB -0.096 28.628 28.738 -0.023 0.000 0.903 314 Q HN 0.159 nan 8.270 nan 0.000 0.433 315 M N 0.283 119.867 119.600 -0.027 0.000 2.086 315 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 315 M C 1.943 178.236 176.300 -0.013 0.000 1.067 315 M CA 1.467 56.752 55.300 -0.024 0.000 1.116 315 M CB -0.263 32.319 32.600 -0.030 0.000 1.348 315 M HN -0.006 nan 8.290 nan 0.000 0.407 316 V N -0.380 119.532 119.914 -0.004 0.000 2.295 316 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 316 V C 2.329 178.430 176.094 0.012 0.000 1.049 316 V CA 2.171 64.476 62.300 0.008 0.000 1.024 316 V CB -1.131 30.708 31.823 0.027 0.000 0.648 316 V HN 0.561 nan 8.190 nan 0.000 0.447 317 S N 0.201 115.909 115.700 0.013 0.000 2.370 317 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 317 S C 2.208 176.818 174.600 0.017 0.000 1.033 317 S CA 1.469 59.679 58.200 0.017 0.000 1.011 317 S CB -0.563 62.646 63.200 0.014 0.000 0.852 317 S HN 0.664 nan 8.310 nan 0.000 0.457 318 A N 1.708 124.532 122.820 0.007 0.000 1.858 318 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 318 A C 2.152 179.743 177.584 0.011 0.000 1.190 318 A CA 1.293 53.332 52.037 0.002 0.000 0.617 318 A CB -0.832 18.160 19.000 -0.013 0.000 0.827 318 A HN 0.448 nan 8.150 nan 0.000 0.443 319 L N -0.689 120.540 121.223 0.011 0.000 2.046 319 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 319 L C 2.630 179.544 176.870 0.074 0.000 1.077 319 L CA 1.110 55.974 54.840 0.041 0.000 0.747 319 L CB -0.674 41.396 42.059 0.018 0.000 0.896 319 L HN 0.375 nan 8.230 nan 0.000 0.432 320 L N -0.291 120.960 121.223 0.046 0.000 2.012 320 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 320 L C 2.092 179.004 176.870 0.071 0.000 1.073 320 L CA 1.477 56.350 54.840 0.054 0.000 0.748 320 L CB -0.612 41.472 42.059 0.041 0.000 0.891 320 L HN 0.251 nan 8.230 nan 0.000 0.431 321 D N -0.037 120.399 120.400 0.060 0.000 2.178 321 D HA -0.144 4.495 4.640 -0.000 0.000 0.201 321 D C 2.106 178.458 176.300 0.088 0.000 0.980 321 D CA 1.236 55.274 54.000 0.062 0.000 0.842 321 D CB -0.010 40.816 40.800 0.043 0.000 0.948 321 D HN 0.316 nan 8.370 nan 0.000 0.472 322 A N 0.458 123.344 122.820 0.110 0.000 2.168 322 A HA -0.064 4.255 4.320 -0.000 0.000 0.215 322 A C 0.821 178.603 177.584 0.330 0.000 1.152 322 A CA 0.365 52.507 52.037 0.174 0.000 0.716 322 A CB -0.092 18.968 19.000 0.100 0.000 0.794 322 A HN -0.002 nan 8.150 nan 0.000 0.465 323 E N 1.583 121.924 120.200 0.235 0.000 2.608 323 E HA 0.058 4.408 4.350 -0.000 0.000 0.259 323 E C -2.036 174.634 176.600 0.116 0.000 0.951 323 E CA -0.837 55.653 56.400 0.150 0.000 0.945 323 E CB 0.260 30.016 29.700 0.092 0.000 0.916 323 E HN 0.421 nan 8.360 nan 0.000 0.477 324 P HA 0.260 nan 4.420 nan 0.000 0.276 324 P C -2.351 174.938 177.300 -0.019 0.000 1.252 324 P CA -1.158 61.967 63.100 0.041 0.000 0.802 324 P CB -0.051 31.658 31.700 0.016 0.000 1.035 325 P HA 0.338 nan 4.420 nan 0.000 0.276 325 P C -0.279 176.956 177.300 -0.109 0.000 1.244 325 P CA -0.279 62.755 63.100 -0.110 0.000 0.801 325 P CB 0.896 32.479 31.700 -0.194 0.000 1.006 326 I N 2.121 122.659 120.570 -0.054 0.000 2.312 326 I HA 0.172 4.341 4.170 -0.000 0.000 0.291 326 I C 0.789 176.876 176.117 -0.050 0.000 1.031 326 I CA -0.561 60.704 61.300 -0.059 0.000 1.293 326 I CB 0.347 38.308 38.000 -0.064 0.000 1.403 326 I HN 0.126 nan 8.210 nan 0.000 0.484 327 L N 6.346 127.538 121.223 -0.052 0.000 2.439 327 L HA 0.344 4.683 4.340 -0.000 0.000 0.259 327 L C -0.656 176.197 176.870 -0.029 0.000 1.129 327 L CA -0.620 54.232 54.840 0.020 0.000 0.803 327 L CB 0.546 42.627 42.059 0.036 0.000 1.161 327 L HN 0.371 nan 8.230 nan 0.000 0.462 328 Y N -0.176 120.111 120.300 -0.022 0.000 2.419 328 Y HA 0.212 4.762 4.550 -0.000 0.000 0.328 328 Y C 0.671 176.551 175.900 -0.033 0.000 1.162 328 Y CA -0.104 57.974 58.100 -0.037 0.000 1.174 328 Y CB 1.945 40.361 38.460 -0.073 0.000 1.228 328 Y HN 0.479 nan 8.280 nan 0.000 0.473 329 S N 1.322 117.064 115.700 0.069 0.000 2.576 329 S HA 0.116 4.585 4.470 -0.000 0.000 0.276 329 S C -0.406 174.170 174.600 -0.040 0.000 1.339 329 S CA -0.548 57.691 58.200 0.064 0.000 1.039 329 S CB 0.311 63.599 63.200 0.148 0.000 0.902 329 S HN 0.704 nan 8.310 nan 0.000 0.516 330 E N 2.122 122.334 120.200 0.019 0.000 2.175 330 E HA 0.570 4.920 4.350 -0.000 0.000 0.278 330 E C -1.282 175.363 176.600 0.075 0.000 0.969 330 E CA -0.559 55.822 56.400 -0.031 0.000 0.796 330 E CB 0.812 30.531 29.700 0.031 0.000 1.104 330 E HN 0.637 nan 8.360 nan 0.000 0.395 341 S N 1.982 117.657 115.700 -0.041 0.000 2.405 341 S HA 0.314 4.784 4.470 -0.000 0.000 0.291 341 S C 1.320 175.902 174.600 -0.030 0.000 1.137 341 S CA -0.167 58.015 58.200 -0.029 0.000 1.061 341 S CB -0.176 63.014 63.200 -0.016 0.000 1.001 341 S HN 0.850 nan 8.310 nan 0.000 0.507 342 M N 6.066 125.643 119.600 -0.038 0.000 2.080 342 M HA -0.072 4.408 4.480 -0.000 0.000 0.260 342 M C 1.651 177.929 176.300 -0.037 0.000 1.068 342 M CA 1.999 57.271 55.300 -0.046 0.000 1.109 342 M CB -0.435 32.136 32.600 -0.048 0.000 1.342 342 M HN 0.662 nan 8.290 nan 0.000 0.405 343 M N -0.851 118.744 119.600 -0.009 0.000 2.132 343 M HA -0.018 4.461 4.480 -0.000 0.000 0.263 343 M C 2.257 178.560 176.300 0.006 0.000 1.065 343 M CA 1.698 57.006 55.300 0.013 0.000 1.122 343 M CB -2.198 30.418 32.600 0.027 0.000 1.365 343 M HN 0.441 nan 8.290 nan 0.000 0.411 344 G N 0.246 109.047 108.800 0.001 0.000 2.440 344 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.218 344 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.218 344 G C 1.699 176.609 174.900 0.017 0.000 1.154 344 G CA 0.597 45.701 45.100 0.008 0.000 0.767 344 G HN 0.399 nan 8.290 nan 0.000 0.552 345 L N -0.156 121.075 121.223 0.013 0.000 1.994 345 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 345 L C 2.967 179.842 176.870 0.009 0.000 1.071 345 L CA 0.715 55.574 54.840 0.031 0.000 0.745 345 L CB -0.495 41.582 42.059 0.030 0.000 0.892 345 L HN 0.186 nan 8.230 nan 0.000 0.431 346 L N -0.442 120.754 121.223 -0.044 0.000 2.046 346 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 346 L C 2.859 179.746 176.870 0.029 0.000 1.077 346 L CA 1.930 56.731 54.840 -0.065 0.000 0.747 346 L CB -1.084 40.886 42.059 -0.148 0.000 0.896 346 L HN 0.482 nan 8.230 nan 0.000 0.432 347 T N -3.381 111.195 114.554 0.038 0.000 2.821 347 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 347 T C 1.755 176.482 174.700 0.045 0.000 1.046 347 T CA 1.282 63.415 62.100 0.055 0.000 1.139 347 T CB -0.501 68.389 68.868 0.037 0.000 0.871 347 T HN 0.309 nan 8.240 nan 0.000 0.454 348 N N 1.045 119.768 118.700 0.039 0.000 2.188 348 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 348 N C 1.987 177.530 175.510 0.056 0.000 1.018 348 N CA 1.230 54.304 53.050 0.040 0.000 0.858 348 N CB -0.306 38.208 38.487 0.044 0.000 0.989 348 N HN 0.381 nan 8.380 nan 0.000 0.426 349 L N 1.515 122.779 121.223 0.068 0.000 2.017 349 L HA 0.008 4.347 4.340 -0.000 0.000 0.208 349 L C 2.431 179.361 176.870 0.100 0.000 1.073 349 L CA 2.020 56.911 54.840 0.085 0.000 0.745 349 L CB -1.054 41.060 42.059 0.092 0.000 0.894 349 L HN 0.179 nan 8.230 nan 0.000 0.432 350 A N -0.775 122.113 122.820 0.114 0.000 1.933 350 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 350 A C 1.966 179.603 177.584 0.088 0.000 1.175 350 A CA 1.876 54.001 52.037 0.145 0.000 0.628 350 A CB -0.869 18.258 19.000 0.211 0.000 0.814 350 A HN 0.558 nan 8.150 nan 0.000 0.444 351 D N -0.473 119.953 120.400 0.042 0.000 2.097 351 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 351 D C 2.164 178.476 176.300 0.019 0.000 0.989 351 D CA 1.201 55.197 54.000 -0.005 0.000 0.827 351 D CB -0.342 40.448 40.800 -0.016 0.000 0.966 351 D HN 0.429 nan 8.370 nan 0.000 0.456 352 R N 0.468 121.003 120.500 0.057 0.000 2.115 352 R HA -0.037 4.303 4.340 -0.000 0.000 0.230 352 R C 2.114 178.510 176.300 0.159 0.000 1.111 352 R CA 0.767 56.922 56.100 0.091 0.000 0.976 352 R CB -0.007 30.360 30.300 0.113 0.000 0.870 352 R HN 0.324 nan 8.270 nan 0.000 0.445 353 E N 0.545 120.837 120.200 0.153 0.000 2.150 353 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 353 E C 1.961 178.656 176.600 0.158 0.000 0.985 353 E CA 0.655 57.166 56.400 0.185 0.000 0.814 353 E CB 0.014 29.796 29.700 0.137 0.000 0.752 353 E HN 0.300 nan 8.360 nan 0.000 0.466 354 L N 0.551 121.829 121.223 0.092 0.000 2.042 354 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 354 L C 2.427 179.315 176.870 0.029 0.000 1.076 354 L CA 0.861 55.731 54.840 0.050 0.000 0.749 354 L CB -0.433 41.598 42.059 -0.046 0.000 0.893 354 L HN 0.076 nan 8.230 nan 0.000 0.432 355 V N -0.960 118.942 119.914 -0.020 0.000 2.287 355 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 355 V C 2.423 178.441 176.094 -0.127 0.000 1.053 355 V CA 1.783 64.017 62.300 -0.111 0.000 1.027 355 V CB -0.881 30.816 31.823 -0.210 0.000 0.646 355 V HN 0.485 nan 8.190 nan 0.000 0.447 356 H N -1.123 117.983 119.070 0.059 0.000 2.462 356 H HA -0.010 4.546 4.556 -0.000 0.000 0.292 356 H C 2.198 177.603 175.328 0.129 0.000 1.049 356 H CA 1.693 57.791 56.048 0.082 0.000 1.334 356 H CB -0.071 29.732 29.762 0.068 0.000 1.404 356 H HN 0.401 nan 8.280 nan 0.000 0.544 357 M N 0.516 120.248 119.600 0.221 0.000 2.159 357 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 357 M C 1.953 178.424 176.300 0.286 0.000 1.063 357 M CA 1.342 56.801 55.300 0.266 0.000 1.110 357 M CB -0.053 32.669 32.600 0.203 0.000 1.374 357 M HN 0.104 nan 8.290 nan 0.000 0.411 358 I N 0.664 121.321 120.570 0.145 0.000 2.226 358 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 358 I C 1.894 178.047 176.117 0.060 0.000 1.100 358 I CA 1.001 62.348 61.300 0.078 0.000 1.374 358 I CB -0.669 37.353 38.000 0.037 0.000 1.057 358 I HN 0.385 nan 8.210 nan 0.000 0.413 359 N N 0.116 118.870 118.700 0.090 0.000 2.120 359 N HA -0.243 4.497 4.740 -0.000 0.000 0.188 359 N C 1.495 177.059 175.510 0.090 0.000 1.024 359 N CA 1.382 54.482 53.050 0.082 0.000 0.852 359 N CB -0.525 38.028 38.487 0.109 0.000 1.003 359 N HN 0.521 nan 8.380 nan 0.000 0.424 360 W N 2.174 123.465 121.300 -0.016 0.000 2.355 360 W HA -0.027 4.633 4.660 -0.000 0.000 0.309 360 W C 2.314 178.756 176.519 -0.128 0.000 1.206 360 W CA 2.084 59.400 57.345 -0.048 0.000 1.284 360 W CB -0.538 28.899 29.460 -0.039 0.000 1.145 360 W HN 0.056 nan 8.180 nan 0.000 0.502 361 A N 0.903 123.402 122.820 -0.536 0.000 1.908 361 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 361 A C 1.943 179.051 177.584 -0.794 0.000 1.181 361 A CA 2.167 53.519 52.037 -1.142 0.000 0.627 361 A CB -0.842 17.591 19.000 -0.945 0.000 0.818 361 A HN 0.412 nan 8.150 nan 0.000 0.445 362 K N -0.738 119.490 120.400 -0.286 0.000 2.280 362 K HA -0.062 4.257 4.320 -0.000 0.000 0.202 362 K C 1.775 178.323 176.600 -0.088 0.000 1.047 362 K CA 0.952 57.229 56.287 -0.018 0.000 0.942 362 K CB -0.056 32.462 32.500 0.031 0.000 0.739 362 K HN 0.336 nan 8.250 nan 0.000 0.457 363 R N 0.411 120.777 120.500 -0.225 0.000 2.300 363 R HA 0.091 4.431 4.340 -0.000 0.000 0.199 363 R C -0.000 176.148 176.300 -0.253 0.000 0.920 363 R CA 0.142 56.133 56.100 -0.181 0.000 1.046 363 R CB 0.293 30.517 30.300 -0.126 0.000 0.984 363 R HN -0.050 nan 8.270 nan 0.000 0.493 364 V N 4.407 124.066 119.914 -0.426 0.000 2.439 364 V HA 0.107 4.226 4.120 -0.000 0.000 0.271 364 V C -2.069 173.944 176.094 -0.135 0.000 1.040 364 V CA -1.605 60.469 62.300 -0.377 0.000 1.002 364 V CB 0.866 32.319 31.823 -0.617 0.000 1.000 364 V HN -0.018 nan 8.190 nan 0.000 0.477 365 P HA 0.084 nan 4.420 nan 0.000 0.257 365 P C 1.043 178.362 177.300 0.032 0.000 1.162 365 P CA 1.744 64.834 63.100 -0.017 0.000 0.762 365 P CB 0.270 31.955 31.700 -0.025 0.000 0.753 366 G N 2.753 111.612 108.800 0.099 0.000 2.268 366 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.240 366 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.240 366 G C 0.902 175.960 174.900 0.263 0.000 1.010 366 G CA 0.205 45.449 45.100 0.240 0.000 0.618 366 G HN 0.489 nan 8.290 nan 0.000 0.516 367 F N 2.306 122.258 119.950 0.003 0.000 2.102 367 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 367 F C 2.759 178.551 175.800 -0.014 0.000 1.105 367 F CA 3.001 60.986 58.000 -0.025 0.000 1.239 367 F CB -0.248 38.678 39.000 -0.124 0.000 0.991 367 F HN 0.483 nan 8.300 nan 0.000 0.474 368 V N -2.647 117.306 119.914 0.066 0.000 3.305 368 V HA -0.134 3.986 4.120 -0.000 0.000 0.269 368 V C 1.352 177.385 176.094 -0.101 0.000 1.157 368 V CA 1.790 64.067 62.300 -0.038 0.000 1.157 368 V CB -0.897 30.939 31.823 0.023 0.000 0.772 368 V HN 0.226 nan 8.190 nan 0.000 0.498 369 D N 0.652 120.992 120.400 -0.099 0.000 2.347 369 D HA 0.198 4.838 4.640 -0.000 0.000 0.213 369 D C 0.945 177.109 176.300 -0.226 0.000 0.985 369 D CA 0.398 54.292 54.000 -0.176 0.000 0.879 369 D CB 0.207 40.840 40.800 -0.278 0.000 0.919 369 D HN 0.455 nan 8.370 nan 0.000 0.526 370 L N 0.806 121.895 121.223 -0.222 0.000 2.468 370 L HA 0.158 4.498 4.340 -0.000 0.000 0.254 370 L C 1.276 178.019 176.870 -0.213 0.000 1.171 370 L CA -0.555 54.146 54.840 -0.232 0.000 0.809 370 L CB 0.533 42.421 42.059 -0.285 0.000 1.155 370 L HN -0.062 nan 8.230 nan 0.000 0.473 371 T N -1.561 112.887 114.554 -0.178 0.000 2.860 371 T HA 0.104 4.454 4.350 -0.000 0.000 0.299 371 T C 0.897 175.538 174.700 -0.097 0.000 1.045 371 T CA -0.632 61.398 62.100 -0.118 0.000 1.071 371 T CB 0.966 69.780 68.868 -0.090 0.000 0.985 371 T HN 0.475 nan 8.240 nan 0.000 0.537 372 L N 0.926 122.120 121.223 -0.049 0.000 2.012 372 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 372 L C 2.622 179.501 176.870 0.016 0.000 1.073 372 L CA 2.104 56.924 54.840 -0.033 0.000 0.748 372 L CB -1.220 40.834 42.059 -0.007 0.000 0.891 372 L HN 0.989 nan 8.230 nan 0.000 0.431 373 H N -0.572 118.489 119.070 -0.016 0.000 2.319 373 H HA -0.186 4.370 4.556 -0.000 0.000 0.299 373 H C 1.560 176.954 175.328 0.109 0.000 1.092 373 H CA 2.218 58.308 56.048 0.071 0.000 1.302 373 H CB -0.057 29.746 29.762 0.067 0.000 1.373 373 H HN 0.410 nan 8.280 nan 0.000 0.497 374 D N 0.425 120.930 120.400 0.176 0.000 2.183 374 D HA -0.096 4.544 4.640 -0.000 0.000 0.203 374 D C 2.475 178.858 176.300 0.138 0.000 0.969 374 D CA 0.640 54.733 54.000 0.155 0.000 0.842 374 D CB -0.209 40.494 40.800 -0.162 0.000 0.957 374 D HN 0.551 nan 8.370 nan 0.000 0.484 375 Q N 0.092 119.844 119.800 -0.081 0.000 2.050 375 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 375 Q C 2.317 178.383 176.000 0.109 0.000 0.980 375 Q CA 0.896 56.588 55.803 -0.184 0.000 0.840 375 Q CB 0.091 28.632 28.738 -0.328 0.000 0.898 375 Q HN 0.157 nan 8.270 nan 0.000 0.424 376 V N 0.586 120.499 119.914 -0.003 0.000 2.343 376 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 376 V C 2.314 178.400 176.094 -0.013 0.000 1.051 376 V CA 1.993 64.222 62.300 -0.118 0.000 1.036 376 V CB -0.838 30.695 31.823 -0.484 0.000 0.654 376 V HN 0.523 nan 8.190 nan 0.000 0.451 377 H N 0.157 119.235 119.070 0.013 0.000 2.353 377 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 377 H C 2.238 177.631 175.328 0.108 0.000 1.090 377 H CA 2.007 58.124 56.048 0.116 0.000 1.327 377 H CB -0.050 29.830 29.762 0.196 0.000 1.383 377 H HN 0.345 nan 8.280 nan 0.000 0.508 378 L N 0.241 121.617 121.223 0.255 0.000 2.017 378 L HA -0.204 4.135 4.340 -0.000 0.000 0.208 378 L C 2.997 179.960 176.870 0.156 0.000 1.073 378 L CA 0.897 55.854 54.840 0.196 0.000 0.745 378 L CB -0.410 41.867 42.059 0.364 0.000 0.894 378 L HN 0.231 nan 8.230 nan 0.000 0.432 379 L N -0.444 120.906 121.223 0.212 0.000 2.093 379 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 379 L C 2.619 179.624 176.870 0.225 0.000 1.085 379 L CA 1.199 56.161 54.840 0.204 0.000 0.755 379 L CB -0.411 41.760 42.059 0.187 0.000 0.904 379 L HN 0.331 nan 8.230 nan 0.000 0.435 380 E N -0.570 119.714 120.200 0.140 0.000 2.153 380 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 380 E C 2.274 179.023 176.600 0.248 0.000 0.988 380 E CA 1.317 57.844 56.400 0.212 0.000 0.811 380 E CB 0.083 29.854 29.700 0.119 0.000 0.746 380 E HN 0.312 nan 8.360 nan 0.000 0.466 381 S N -0.899 114.816 115.700 0.026 0.000 2.414 381 S HA 0.042 4.512 4.470 -0.000 0.000 0.227 381 S C 1.655 176.244 174.600 -0.017 0.000 1.022 381 S CA 0.926 59.099 58.200 -0.044 0.000 0.958 381 S CB 0.083 63.175 63.200 -0.180 0.000 0.797 381 S HN 0.376 nan 8.310 nan 0.000 0.493 382 A N 1.008 123.853 122.820 0.043 0.000 2.431 382 A HA 0.267 4.587 4.320 -0.000 0.000 0.239 382 A C 1.680 179.266 177.584 0.003 0.000 1.230 382 A CA 0.105 52.144 52.037 0.004 0.000 0.928 382 A CB -0.657 18.376 19.000 0.055 0.000 1.006 382 A HN 0.862 nan 8.150 nan 0.000 0.520 383 W N -0.410 120.911 121.300 0.035 0.000 2.321 383 W HA -0.232 4.428 4.660 -0.000 0.000 0.306 383 W C 1.103 177.640 176.519 0.030 0.000 1.217 383 W CA 1.390 58.757 57.345 0.038 0.000 1.257 383 W CB -1.107 28.376 29.460 0.040 0.000 1.145 383 W HN 0.293 nan 8.180 nan 0.000 0.509 384 L N 1.839 122.391 121.223 -1.119 0.000 2.156 384 L HA -0.071 4.268 4.340 -0.000 0.000 0.208 384 L C 2.564 179.208 176.870 -0.377 0.000 1.095 384 L CA 2.001 56.283 54.840 -0.930 0.000 0.770 384 L CB -0.875 40.416 42.059 -1.281 0.000 0.914 384 L HN -0.013 nan 8.230 nan 0.000 0.439 385 E N -0.521 119.504 120.200 -0.292 0.000 2.106 385 E HA -0.209 4.140 4.350 -0.000 0.000 0.192 385 E C 2.244 178.798 176.600 -0.077 0.000 0.984 385 E CA 1.521 57.834 56.400 -0.145 0.000 0.806 385 E CB -0.155 29.487 29.700 -0.098 0.000 0.750 385 E HN 0.535 nan 8.360 nan 0.000 0.458 386 I N 0.947 121.478 120.570 -0.065 0.000 2.252 386 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 386 I C 2.297 178.383 176.117 -0.051 0.000 1.102 386 I CA 0.931 62.189 61.300 -0.070 0.000 1.385 386 I CB -0.145 37.823 38.000 -0.052 0.000 1.064 386 I HN 0.111 nan 8.210 nan 0.000 0.414 387 L N -0.320 120.902 121.223 -0.002 0.000 2.046 387 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 387 L C 2.629 179.510 176.870 0.020 0.000 1.077 387 L CA 1.472 56.335 54.840 0.040 0.000 0.747 387 L CB -0.405 41.726 42.059 0.120 0.000 0.896 387 L HN 0.285 nan 8.230 nan 0.000 0.432 388 M N -0.779 118.811 119.600 -0.016 0.000 2.132 388 M HA -0.225 4.255 4.480 -0.000 0.000 0.263 388 M C 2.347 178.673 176.300 0.044 0.000 1.065 388 M CA 1.734 57.022 55.300 -0.021 0.000 1.122 388 M CB -0.240 32.320 32.600 -0.066 0.000 1.365 388 M HN 0.223 nan 8.290 nan 0.000 0.411 389 I N 0.142 120.772 120.570 0.100 0.000 2.493 389 I HA -0.141 4.029 4.170 -0.000 0.000 0.254 389 I C 2.177 178.523 176.117 0.382 0.000 1.160 389 I CA 1.149 62.610 61.300 0.269 0.000 1.445 389 I CB -0.250 37.901 38.000 0.251 0.000 1.086 389 I HN 0.263 nan 8.210 nan 0.000 0.433 390 G N 0.969 109.920 108.800 0.252 0.000 2.402 390 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 390 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 390 G C 1.539 176.512 174.900 0.122 0.000 1.162 390 G CA 0.826 46.082 45.100 0.261 0.000 0.777 390 G HN 0.389 nan 8.290 nan 0.000 0.539 391 L N 0.945 122.183 121.223 0.025 0.000 2.017 391 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 391 L C 2.863 179.663 176.870 -0.117 0.000 1.073 391 L CA 1.590 56.357 54.840 -0.123 0.000 0.745 391 L CB -0.639 41.277 42.059 -0.239 0.000 0.894 391 L HN 0.073 nan 8.230 nan 0.000 0.432 392 V N -0.603 119.311 119.914 -0.001 0.000 2.343 392 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 392 V C 2.217 178.385 176.094 0.123 0.000 1.051 392 V CA 2.151 64.487 62.300 0.059 0.000 1.036 392 V CB -1.050 30.875 31.823 0.171 0.000 0.654 392 V HN 0.768 nan 8.190 nan 0.000 0.451 393 W N 2.690 123.948 121.300 -0.071 0.000 2.333 393 W HA -0.238 4.422 4.660 -0.001 0.000 0.316 393 W C 2.543 178.885 176.519 -0.295 0.000 1.215 393 W CA 2.131 59.275 57.345 -0.335 0.000 1.278 393 W CB -0.138 28.716 29.460 -1.010 0.000 1.154 393 W HN 0.298 nan 8.180 nan 0.000 0.486 394 R N 0.181 120.460 120.500 -0.367 0.000 2.323 394 R HA 0.066 4.405 4.340 -0.000 0.000 0.198 394 R C 1.566 177.712 176.300 -0.256 0.000 0.988 394 R CA 1.237 57.088 56.100 -0.415 0.000 1.041 394 R CB -0.551 29.621 30.300 -0.212 0.000 0.926 394 R HN -0.089 nan 8.270 nan 0.000 0.476 395 S N 0.697 116.269 115.700 -0.213 0.000 2.535 395 S HA 0.175 4.645 4.470 -0.000 0.000 0.214 395 S C 1.590 176.115 174.600 -0.125 0.000 0.980 395 S CA -0.106 58.027 58.200 -0.112 0.000 0.907 395 S CB 0.077 63.180 63.200 -0.163 0.000 0.790 395 S HN 0.236 nan 8.310 nan 0.000 0.510 396 M N 1.281 120.735 119.600 -0.243 0.000 2.144 396 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 396 M C 1.240 177.377 176.300 -0.272 0.000 1.067 396 M CA 1.525 56.681 55.300 -0.241 0.000 1.095 396 M CB -0.336 32.043 32.600 -0.368 0.000 1.365 396 M HN 0.281 nan 8.290 nan 0.000 0.406 397 E N -0.922 119.034 120.200 -0.405 0.000 2.403 397 E HA -0.004 4.345 4.350 -0.000 0.000 0.187 397 E C -0.355 175.793 176.600 -0.754 0.000 1.073 397 E CA 0.111 56.189 56.400 -0.537 0.000 0.888 397 E CB 0.135 29.474 29.700 -0.603 0.000 1.035 397 E HN 0.512 nan 8.360 nan 0.000 0.471 398 H N 0.107 119.098 119.070 -0.132 0.000 2.380 398 H HA 0.229 4.785 4.556 -0.000 0.000 0.231 398 H C -2.571 172.710 175.328 -0.078 0.000 1.415 398 H CA -2.285 53.704 56.048 -0.098 0.000 1.433 398 H CB 0.334 30.034 29.762 -0.104 0.000 1.544 398 H HN 0.005 nan 8.280 nan 0.000 0.503 399 P HA -0.054 nan 4.420 nan 0.000 0.261 399 P C 1.233 178.542 177.300 0.015 0.000 1.173 399 P CA 1.618 64.712 63.100 -0.011 0.000 0.760 399 P CB 0.530 32.215 31.700 -0.024 0.000 0.783 400 G N 1.796 110.603 108.800 0.012 0.000 2.184 400 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 400 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 400 G C 0.012 174.939 174.900 0.044 0.000 0.975 400 G CA 0.204 45.321 45.100 0.029 0.000 0.642 400 G HN 0.570 nan 8.290 nan 0.000 0.536 401 K N -0.736 119.682 120.400 0.031 0.000 2.482 401 K HA 0.740 5.060 4.320 -0.000 0.000 0.257 401 K C -0.645 175.918 176.600 -0.062 0.000 0.969 401 K CA -0.965 55.335 56.287 0.021 0.000 0.842 401 K CB 2.091 34.605 32.500 0.024 0.000 1.359 401 K HN 0.069 nan 8.250 nan 0.000 0.441 402 L N 2.660 123.808 121.223 -0.126 0.000 2.305 402 L HA 0.343 4.683 4.340 -0.000 0.000 0.284 402 L C -0.692 175.962 176.870 -0.360 0.000 1.013 402 L CA -0.961 53.655 54.840 -0.373 0.000 0.819 402 L CB 1.174 42.800 42.059 -0.723 0.000 1.227 402 L HN 0.329 nan 8.230 nan 0.000 0.417 403 L N 3.701 124.709 121.223 -0.360 0.000 2.422 403 L HA 0.240 4.580 4.340 -0.000 0.000 0.256 403 L C 0.533 177.238 176.870 -0.275 0.000 1.202 403 L CA 0.453 55.128 54.840 -0.275 0.000 1.119 403 L CB -0.270 41.635 42.059 -0.257 0.000 1.383 403 L HN 0.401 nan 8.230 nan 0.000 0.411 404 F N 2.130 122.007 119.950 -0.122 0.000 2.171 404 F HA 0.101 4.628 4.527 -0.000 0.000 0.300 404 F C 1.436 177.175 175.800 -0.102 0.000 1.090 404 F CA 1.032 58.977 58.000 -0.092 0.000 1.293 404 F CB -0.164 38.803 39.000 -0.055 0.000 1.013 404 F HN 0.539 nan 8.300 nan 0.000 0.486 405 A N -1.898 120.939 122.820 0.029 0.000 2.612 405 A HA 0.502 4.821 4.320 -0.000 0.000 0.293 405 A C -2.131 175.315 177.584 -0.230 0.000 1.075 405 A CA -1.063 50.891 52.037 -0.138 0.000 0.680 405 A CB 0.352 19.287 19.000 -0.108 0.000 1.279 405 A HN -0.164 nan 8.150 nan 0.000 0.411 406 P HA -0.138 nan 4.420 nan 0.000 0.218 406 P C 0.711 177.911 177.300 -0.167 0.000 1.146 406 P CA 1.827 64.718 63.100 -0.349 0.000 0.813 406 P CB 0.120 31.492 31.700 -0.546 0.000 0.778 407 N N -1.131 117.488 118.700 -0.136 0.000 2.238 407 N HA 0.084 4.823 4.740 -0.000 0.000 0.222 407 N C -0.155 175.430 175.510 0.125 0.000 1.133 407 N CA 0.008 53.098 53.050 0.067 0.000 0.854 407 N CB -0.027 38.557 38.487 0.162 0.000 1.041 407 N HN 0.078 nan 8.380 nan 0.000 0.510 408 L N 0.983 122.247 121.223 0.067 0.000 2.448 408 L HA 0.438 4.778 4.340 -0.000 0.000 0.257 408 L C -1.647 175.301 176.870 0.129 0.000 1.504 408 L CA -0.649 54.273 54.840 0.136 0.000 0.852 408 L CB 0.967 43.127 42.059 0.168 0.000 1.051 408 L HN 0.038 nan 8.230 nan 0.000 0.518 409 L N 3.084 124.344 121.223 0.062 0.000 2.262 409 L HA 0.619 4.959 4.340 -0.000 0.000 0.288 409 L C -1.191 175.736 176.870 0.094 0.000 1.035 409 L CA 0.016 54.862 54.840 0.010 0.000 0.820 409 L CB 0.866 42.855 42.059 -0.118 0.000 1.204 409 L HN 0.334 nan 8.230 nan 0.000 0.424 410 L N 3.872 125.210 121.223 0.192 0.000 2.342 410 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 410 L C -0.522 176.508 176.870 0.267 0.000 1.008 410 L CA -1.018 53.983 54.840 0.269 0.000 0.818 410 L CB 1.930 44.275 42.059 0.476 0.000 1.296 410 L HN 0.615 nan 8.230 nan 0.000 0.427 411 D N -0.156 120.381 120.400 0.228 0.000 2.487 411 D HA 0.263 4.903 4.640 -0.000 0.000 0.262 411 D C 0.902 177.353 176.300 0.251 0.000 1.130 411 D CA -0.843 53.274 54.000 0.195 0.000 1.038 411 D CB 1.005 41.866 40.800 0.102 0.000 1.142 411 D HN 0.406 nan 8.370 nan 0.000 0.575 412 R N -0.218 120.395 120.500 0.187 0.000 2.096 412 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 412 R C 1.350 177.634 176.300 -0.026 0.000 1.139 412 R CA 1.720 57.898 56.100 0.130 0.000 0.952 412 R CB -0.366 29.987 30.300 0.089 0.000 0.854 412 R HN 0.476 nan 8.270 nan 0.000 0.436 413 N N 0.797 119.489 118.700 -0.013 0.000 2.166 413 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 413 N C 1.541 176.992 175.510 -0.098 0.000 1.019 413 N CA 1.365 54.384 53.050 -0.052 0.000 0.856 413 N CB -0.247 38.227 38.487 -0.022 0.000 0.993 413 N HN 0.477 nan 8.380 nan 0.000 0.426 414 Q N -0.220 119.537 119.800 -0.073 0.000 2.541 414 Q HA 0.016 4.356 4.340 -0.000 0.000 0.215 414 Q C 1.702 177.545 176.000 -0.261 0.000 0.977 414 Q CA 0.677 56.425 55.803 -0.091 0.000 0.934 414 Q CB -0.035 28.712 28.738 0.016 0.000 0.988 414 Q HN 0.397 nan 8.270 nan 0.000 0.521 415 G N 0.464 108.955 108.800 -0.514 0.000 2.744 415 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.211 415 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.211 415 G C 1.099 175.717 174.900 -0.470 0.000 1.146 415 G CA -0.197 44.328 45.100 -0.958 0.000 0.787 415 G HN 0.150 nan 8.290 nan 0.000 0.534 416 K N 1.431 121.664 120.400 -0.280 0.000 2.504 416 K HA -0.020 4.299 4.320 -0.000 0.000 0.195 416 K C 2.329 178.860 176.600 -0.115 0.000 1.036 416 K CA 0.909 57.101 56.287 -0.158 0.000 0.984 416 K CB 0.126 32.563 32.500 -0.105 0.000 0.788 416 K HN 0.405 nan 8.250 nan 0.000 0.488 417 S N -0.183 115.439 115.700 -0.129 0.000 2.603 417 S HA 0.022 4.492 4.470 -0.000 0.000 0.229 417 S C 0.556 175.122 174.600 -0.057 0.000 0.972 417 S CA -0.203 57.947 58.200 -0.083 0.000 0.935 417 S CB 0.033 63.184 63.200 -0.081 0.000 0.769 417 S HN -0.082 nan 8.310 nan 0.000 0.536 418 V N 1.417 121.299 119.914 -0.054 0.000 2.612 418 V HA 0.350 4.470 4.120 -0.000 0.000 0.301 418 V C -0.285 175.838 176.094 0.048 0.000 1.059 418 V CA -1.015 61.291 62.300 0.011 0.000 0.886 418 V CB 1.775 33.632 31.823 0.057 0.000 1.007 418 V HN 0.383 nan 8.190 nan 0.000 0.426 419 E N 2.907 123.140 120.200 0.056 0.000 2.529 419 E HA 0.299 4.649 4.350 -0.000 0.000 0.259 419 E C 1.299 177.999 176.600 0.166 0.000 0.966 419 E CA 1.280 57.721 56.400 0.069 0.000 0.937 419 E CB 0.495 30.220 29.700 0.042 0.000 0.923 419 E HN 1.196 nan 8.360 nan 0.000 0.468 420 G N 3.990 112.857 108.800 0.111 0.000 2.184 420 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 420 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 420 G C 0.615 175.504 174.900 -0.018 0.000 0.975 420 G CA 0.641 45.818 45.100 0.129 0.000 0.642 420 G HN 0.635 nan 8.290 nan 0.000 0.536 421 M N -0.225 119.330 119.600 -0.074 0.000 2.357 421 M HA 0.239 4.719 4.480 -0.000 0.000 0.266 421 M C 2.422 178.648 176.300 -0.123 0.000 1.095 421 M CA 1.769 56.929 55.300 -0.234 0.000 1.156 421 M CB -0.037 32.459 32.600 -0.172 0.000 1.365 421 M HN 0.275 nan 8.290 nan 0.000 0.447 422 V N 1.395 121.217 119.914 -0.153 0.000 2.392 422 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 422 V C 1.677 177.788 176.094 0.029 0.000 1.059 422 V CA 2.429 64.659 62.300 -0.116 0.000 1.051 422 V CB -0.439 31.320 31.823 -0.107 0.000 0.658 422 V HN 0.560 nan 8.190 nan 0.000 0.455 423 E N 0.301 120.515 120.200 0.022 0.000 2.110 423 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 423 E C 1.937 178.584 176.600 0.079 0.000 0.988 423 E CA 1.841 58.271 56.400 0.050 0.000 0.804 423 E CB -0.362 29.360 29.700 0.037 0.000 0.745 423 E HN 0.683 nan 8.360 nan 0.000 0.458 424 I N -0.298 120.313 120.570 0.069 0.000 2.252 424 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 424 I C 1.904 178.119 176.117 0.163 0.000 1.102 424 I CA 0.900 62.243 61.300 0.073 0.000 1.385 424 I CB -0.291 37.715 38.000 0.009 0.000 1.064 424 I HN 0.036 nan 8.210 nan 0.000 0.414 425 F N 1.624 121.573 119.950 -0.002 0.000 2.091 425 F HA -0.321 4.206 4.527 -0.001 0.000 0.299 425 F C 2.390 178.203 175.800 0.022 0.000 1.103 425 F CA 1.563 59.584 58.000 0.034 0.000 1.228 425 F CB -0.253 38.775 39.000 0.047 0.000 0.984 425 F HN 0.145 nan 8.300 nan 0.000 0.477 426 D N -0.152 120.383 120.400 0.224 0.000 2.144 426 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 426 D C 2.280 178.640 176.300 0.100 0.000 0.984 426 D CA 1.353 55.431 54.000 0.129 0.000 0.834 426 D CB -0.332 40.526 40.800 0.097 0.000 0.955 426 D HN 0.319 nan 8.370 nan 0.000 0.465 427 M N -0.083 119.590 119.600 0.121 0.000 2.132 427 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 427 M C 2.340 178.734 176.300 0.156 0.000 1.065 427 M CA 0.980 56.389 55.300 0.183 0.000 1.122 427 M CB -0.198 32.510 32.600 0.179 0.000 1.365 427 M HN -0.011 nan 8.290 nan 0.000 0.411 428 L N -0.001 121.247 121.223 0.040 0.000 2.046 428 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 428 L C 2.356 179.192 176.870 -0.058 0.000 1.077 428 L CA 1.088 55.901 54.840 -0.045 0.000 0.747 428 L CB -0.620 41.345 42.059 -0.157 0.000 0.896 428 L HN 0.311 nan 8.230 nan 0.000 0.432 429 L N -0.466 120.734 121.223 -0.038 0.000 2.083 429 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 429 L C 2.835 179.684 176.870 -0.034 0.000 1.083 429 L CA 1.173 55.992 54.840 -0.035 0.000 0.752 429 L CB -0.682 41.384 42.059 0.011 0.000 0.899 429 L HN 0.254 nan 8.230 nan 0.000 0.433 430 A N -0.615 122.192 122.820 -0.021 0.000 1.930 430 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 430 A C 2.341 179.857 177.584 -0.114 0.000 1.175 430 A CA 2.092 54.093 52.037 -0.060 0.000 0.627 430 A CB -0.767 18.192 19.000 -0.068 0.000 0.815 430 A HN 0.383 nan 8.150 nan 0.000 0.443 431 T N -0.687 113.806 114.554 -0.101 0.000 2.821 431 T HA -0.107 4.242 4.350 -0.000 0.000 0.267 431 T C 2.234 176.753 174.700 -0.301 0.000 1.046 431 T CA 1.567 63.534 62.100 -0.223 0.000 1.139 431 T CB -0.285 68.507 68.868 -0.128 0.000 0.871 431 T HN 0.459 nan 8.240 nan 0.000 0.454 432 S N 0.814 116.432 115.700 -0.137 0.000 2.368 432 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 432 S C 2.368 176.958 174.600 -0.017 0.000 1.030 432 S CA 1.405 59.580 58.200 -0.041 0.000 0.999 432 S CB -0.439 62.733 63.200 -0.046 0.000 0.844 432 S HN 0.465 nan 8.310 nan 0.000 0.459 433 S N 1.121 116.792 115.700 -0.049 0.000 2.368 433 S HA -0.077 4.392 4.470 -0.000 0.000 0.225 433 S C 1.878 176.466 174.600 -0.019 0.000 1.030 433 S CA 1.343 59.524 58.200 -0.032 0.000 0.999 433 S CB -0.407 62.769 63.200 -0.041 0.000 0.844 433 S HN 0.493 nan 8.310 nan 0.000 0.459 434 R N 1.248 121.707 120.500 -0.069 0.000 2.073 434 R HA -0.019 4.321 4.340 -0.000 0.000 0.234 434 R C 1.683 178.033 176.300 0.084 0.000 1.134 434 R CA 1.550 57.618 56.100 -0.054 0.000 0.952 434 R CB -1.005 29.196 30.300 -0.165 0.000 0.850 434 R HN 0.298 nan 8.270 nan 0.000 0.433 435 F N 0.723 120.691 119.950 0.030 0.000 2.134 435 F HA -0.026 4.501 4.527 -0.001 0.000 0.299 435 F C 2.457 178.275 175.800 0.030 0.000 1.097 435 F CA 1.531 59.566 58.000 0.060 0.000 1.264 435 F CB -0.824 38.236 39.000 0.100 0.000 1.001 435 F HN 0.119 nan 8.300 nan 0.000 0.479 436 R N 0.077 120.688 120.500 0.186 0.000 2.075 436 R HA -0.195 4.145 4.340 -0.000 0.000 0.232 436 R C 2.336 178.668 176.300 0.053 0.000 1.126 436 R CA 1.517 57.656 56.100 0.065 0.000 0.963 436 R CB -0.377 29.925 30.300 0.002 0.000 0.858 436 R HN 0.301 nan 8.270 nan 0.000 0.435 437 M N -0.236 119.397 119.600 0.055 0.000 2.159 437 M HA -0.156 4.323 4.480 -0.000 0.000 0.263 437 M C 1.550 177.882 176.300 0.053 0.000 1.063 437 M CA 1.713 57.035 55.300 0.037 0.000 1.110 437 M CB 0.138 32.751 32.600 0.022 0.000 1.374 437 M HN 0.203 nan 8.290 nan 0.000 0.411 438 M N -0.287 119.371 119.600 0.095 0.000 2.556 438 M HA 0.032 4.512 4.480 -0.000 0.000 0.245 438 M C 0.373 176.724 176.300 0.085 0.000 1.128 438 M CA 0.166 55.525 55.300 0.099 0.000 1.069 438 M CB -0.055 32.636 32.600 0.152 0.000 1.469 438 M HN 0.370 nan 8.290 nan 0.000 0.494 439 N N 2.155 120.903 118.700 0.081 0.000 2.756 439 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 439 N C -0.781 174.776 175.510 0.079 0.000 1.062 439 N CA 0.164 53.249 53.050 0.059 0.000 0.696 439 N CB -0.880 37.629 38.487 0.035 0.000 0.946 439 N HN 0.255 nan 8.380 nan 0.000 0.548 440 L N 1.430 122.719 121.223 0.110 0.000 2.601 440 L HA -0.012 4.328 4.340 -0.000 0.000 0.277 440 L C 0.587 177.553 176.870 0.161 0.000 1.219 440 L CA 0.968 55.856 54.840 0.081 0.000 0.915 440 L CB 0.565 42.589 42.059 -0.060 0.000 1.160 440 L HN 0.116 nan 8.230 nan 0.000 0.494 441 Q N 3.657 123.506 119.800 0.082 0.000 2.230 441 Q HA 0.272 4.612 4.340 -0.000 0.000 0.248 441 Q C 1.095 177.101 176.000 0.009 0.000 0.915 441 Q CA 0.389 56.252 55.803 0.100 0.000 0.900 441 Q CB 1.346 30.109 28.738 0.042 0.000 1.229 441 Q HN 0.889 nan 8.270 nan 0.000 0.439 442 G N 1.855 110.700 108.800 0.076 0.000 2.469 442 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 442 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 442 G C 0.941 175.758 174.900 -0.140 0.000 1.136 442 G CA 0.859 45.870 45.100 -0.147 0.000 0.759 442 G HN 0.532 nan 8.290 nan 0.000 0.562 443 E N 0.586 120.755 120.200 -0.052 0.000 2.150 443 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 443 E C 2.415 178.969 176.600 -0.077 0.000 0.985 443 E CA 1.053 57.426 56.400 -0.044 0.000 0.814 443 E CB -0.120 29.577 29.700 -0.006 0.000 0.752 443 E HN 0.625 nan 8.360 nan 0.000 0.466 444 E N -0.386 119.762 120.200 -0.087 0.000 2.112 444 E HA -0.111 4.238 4.350 -0.000 0.000 0.190 444 E C 1.737 178.236 176.600 -0.169 0.000 0.979 444 E CA 0.546 56.889 56.400 -0.095 0.000 0.814 444 E CB -0.197 29.463 29.700 -0.066 0.000 0.762 444 E HN 0.235 nan 8.360 nan 0.000 0.460 445 F N 2.226 121.902 119.950 -0.456 0.000 2.069 445 F HA -0.245 4.281 4.527 -0.000 0.000 0.298 445 F C 2.229 177.776 175.800 -0.422 0.000 1.113 445 F CA 1.691 59.316 58.000 -0.625 0.000 1.214 445 F CB -0.568 37.654 39.000 -1.297 0.000 0.978 445 F HN -0.086 nan 8.300 nan 0.000 0.474 446 V N -1.514 118.052 119.914 -0.581 0.000 2.490 446 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 446 V C 2.372 178.289 176.094 -0.295 0.000 1.061 446 V CA 1.727 63.716 62.300 -0.519 0.000 1.064 446 V CB -1.955 29.745 31.823 -0.204 0.000 0.670 446 V HN 0.548 nan 8.190 nan 0.000 0.461 447 C N 0.164 119.341 119.300 -0.205 0.000 2.446 447 C HA 0.043 4.503 4.460 -0.000 0.000 0.277 447 C C 2.751 177.671 174.990 -0.117 0.000 1.275 447 C CA 1.158 60.109 59.018 -0.112 0.000 1.727 447 C CB -1.165 26.535 27.740 -0.066 0.000 2.010 447 C HN 0.607 nan 8.230 nan 0.000 0.486 448 L N 0.575 121.697 121.223 -0.168 0.000 2.046 448 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 448 L C 2.725 179.511 176.870 -0.140 0.000 1.077 448 L CA 1.502 56.272 54.840 -0.116 0.000 0.747 448 L CB -0.703 41.301 42.059 -0.091 0.000 0.896 448 L HN 0.381 nan 8.230 nan 0.000 0.432 449 K N -0.313 119.896 120.400 -0.318 0.000 2.097 449 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 449 K C 2.228 178.855 176.600 0.045 0.000 1.049 449 K CA 1.434 57.563 56.287 -0.264 0.000 0.933 449 K CB 0.099 32.220 32.500 -0.632 0.000 0.717 449 K HN 0.166 nan 8.250 nan 0.000 0.442 450 S N 0.986 116.732 115.700 0.078 0.000 2.406 450 S HA -0.029 4.440 4.470 -0.000 0.000 0.228 450 S C 1.832 176.457 174.600 0.042 0.000 1.020 450 S CA 0.730 58.992 58.200 0.104 0.000 0.965 450 S CB -0.076 63.132 63.200 0.015 0.000 0.798 450 S HN 0.249 nan 8.310 nan 0.000 0.488 451 I N 1.334 121.915 120.570 0.018 0.000 2.226 451 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 451 I C 1.982 178.125 176.117 0.043 0.000 1.100 451 I CA 1.164 62.480 61.300 0.027 0.000 1.374 451 I CB -0.356 37.660 38.000 0.027 0.000 1.057 451 I HN 0.264 nan 8.210 nan 0.000 0.413 452 I N 0.178 120.776 120.570 0.046 0.000 2.163 452 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 452 I C 2.567 178.724 176.117 0.067 0.000 1.085 452 I CA 1.287 62.618 61.300 0.052 0.000 1.347 452 I CB -0.364 37.658 38.000 0.036 0.000 1.044 452 I HN 0.252 nan 8.210 nan 0.000 0.408 453 L N 0.840 122.126 121.223 0.105 0.000 2.013 453 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 453 L C 2.238 179.167 176.870 0.099 0.000 1.073 453 L CA 2.006 56.912 54.840 0.110 0.000 0.753 453 L CB -0.488 41.611 42.059 0.066 0.000 0.890 453 L HN 0.148 nan 8.230 nan 0.000 0.432 454 L N -0.668 120.598 121.223 0.072 0.000 2.240 454 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 454 L C 2.340 179.204 176.870 -0.010 0.000 1.106 454 L CA 1.173 56.051 54.840 0.064 0.000 0.793 454 L CB -0.600 41.479 42.059 0.033 0.000 0.927 454 L HN 0.507 nan 8.230 nan 0.000 0.446 455 N N -0.569 118.124 118.700 -0.011 0.000 2.387 455 N HA -0.090 4.650 4.740 -0.000 0.000 0.176 455 N C 1.792 177.260 175.510 -0.071 0.000 1.022 455 N CA 0.720 53.733 53.050 -0.062 0.000 0.883 455 N CB 0.347 38.858 38.487 0.041 0.000 1.019 455 N HN 0.096 nan 8.380 nan 0.000 0.435 456 S N -0.195 115.507 115.700 0.003 0.000 2.374 456 S HA -0.109 4.360 4.470 -0.000 0.000 0.227 456 S C 1.603 176.197 174.600 -0.009 0.000 1.037 456 S CA 1.601 59.817 58.200 0.026 0.000 1.024 456 S CB -0.441 62.768 63.200 0.015 0.000 0.861 456 S HN 0.602 nan 8.310 nan 0.000 0.456 457 G N -0.268 108.475 108.800 -0.094 0.000 3.277 457 G HA2 0.211 4.171 3.960 -0.000 0.000 0.243 457 G HA3 0.211 4.171 3.960 -0.000 0.000 0.243 457 G C 0.959 175.631 174.900 -0.381 0.000 1.107 457 G CA -0.075 44.947 45.100 -0.131 0.000 0.771 457 G HN 0.355 nan 8.290 nan 0.000 0.544 458 V N 0.132 119.758 119.914 -0.480 0.000 2.626 458 V HA -0.074 4.045 4.120 -0.000 0.000 0.252 458 V C 1.827 177.642 176.094 -0.464 0.000 1.067 458 V CA 1.283 63.213 62.300 -0.617 0.000 1.081 458 V CB -0.418 31.069 31.823 -0.560 0.000 0.686 458 V HN 0.511 nan 8.190 nan 0.000 0.468 459 Y N 0.472 120.733 120.300 -0.065 0.000 2.490 459 Y HA 0.168 4.718 4.550 -0.000 0.000 0.281 459 Y C 1.820 177.723 175.900 0.006 0.000 1.174 459 Y CA 0.727 58.835 58.100 0.013 0.000 1.295 459 Y CB -0.372 38.110 38.460 0.037 0.000 1.062 459 Y HN 0.459 nan 8.280 nan 0.000 0.522 460 T N -4.094 110.484 114.554 0.041 0.000 3.339 460 T HA 0.266 4.616 4.350 -0.000 0.000 0.292 460 T C -0.331 174.343 174.700 -0.044 0.000 1.012 460 T CA -0.328 61.824 62.100 0.086 0.000 0.937 460 T CB -0.953 68.029 68.868 0.191 0.000 1.164 460 T HN -0.168 nan 8.240 nan 0.000 0.509 461 F N 2.156 122.044 119.950 -0.103 0.000 2.504 461 F HA 0.397 4.924 4.527 -0.000 0.000 0.369 461 F C 1.372 177.117 175.800 -0.093 0.000 1.082 461 F CA -2.225 55.619 58.000 -0.260 0.000 1.216 461 F CB 0.600 39.497 39.000 -0.171 0.000 1.108 461 F HN 0.066 nan 8.300 nan 0.000 0.554 462 L N 2.912 124.236 121.223 0.168 0.000 1.967 462 L HA -0.209 4.131 4.340 -0.000 0.000 0.240 462 L C 1.245 178.160 176.870 0.076 0.000 1.091 462 L CA 1.573 56.487 54.840 0.122 0.000 0.836 462 L CB -1.028 41.116 42.059 0.141 0.000 0.912 462 L HN 0.521 nan 8.230 nan 0.000 0.433 463 S N -0.747 114.968 115.700 0.024 0.000 2.572 463 S HA 0.155 4.625 4.470 -0.000 0.000 0.262 463 S C 0.631 175.229 174.600 -0.004 0.000 1.375 463 S CA 0.297 58.489 58.200 -0.014 0.000 0.996 463 S CB 0.293 63.449 63.200 -0.074 0.000 0.892 463 S HN 0.680 nan 8.310 nan 0.000 0.562 464 S N -1.207 114.487 115.700 -0.011 0.000 2.977 464 S HA 0.226 4.696 4.470 -0.000 0.000 0.250 464 S C 0.254 174.842 174.600 -0.020 0.000 1.005 464 S CA -0.559 57.640 58.200 -0.002 0.000 1.081 464 S CB -0.442 62.769 63.200 0.019 0.000 1.018 464 S HN 0.775 nan 8.310 nan 0.000 0.539 465 T N -0.509 114.018 114.554 -0.044 0.000 2.726 465 T HA 0.365 4.715 4.350 -0.000 0.000 0.294 465 T C 1.239 175.910 174.700 -0.050 0.000 1.013 465 T CA -0.725 61.345 62.100 -0.050 0.000 0.996 465 T CB 0.343 69.169 68.868 -0.071 0.000 1.016 465 T HN 0.213 nan 8.240 nan 0.000 0.529 466 L N 0.068 121.264 121.223 -0.046 0.000 2.083 466 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 466 L C 2.914 179.748 176.870 -0.059 0.000 1.083 466 L CA 1.716 56.530 54.840 -0.042 0.000 0.752 466 L CB -0.471 41.566 42.059 -0.037 0.000 0.899 466 L HN 0.857 nan 8.230 nan 0.000 0.433 467 K N -0.914 119.439 120.400 -0.079 0.000 2.057 467 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 467 K C 2.273 178.794 176.600 -0.133 0.000 1.049 467 K CA 1.715 57.939 56.287 -0.105 0.000 0.931 467 K CB -0.059 32.370 32.500 -0.119 0.000 0.714 467 K HN 0.171 nan 8.250 nan 0.000 0.440 468 S N 0.701 116.317 115.700 -0.140 0.000 2.356 468 S HA -0.068 4.402 4.470 -0.000 0.000 0.223 468 S C 1.888 176.418 174.600 -0.117 0.000 1.032 468 S CA 1.066 59.160 58.200 -0.178 0.000 1.005 468 S CB -0.220 62.897 63.200 -0.140 0.000 0.867 468 S HN 0.305 nan 8.310 nan 0.000 0.449 469 L N 1.003 122.190 121.223 -0.059 0.000 2.083 469 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 469 L C 2.562 179.423 176.870 -0.017 0.000 1.083 469 L CA 1.462 56.293 54.840 -0.016 0.000 0.752 469 L CB -0.608 41.450 42.059 -0.002 0.000 0.899 469 L HN 0.400 nan 8.230 nan 0.000 0.433 470 E N -0.268 119.907 120.200 -0.042 0.000 2.072 470 E HA -0.186 4.163 4.350 -0.000 0.000 0.191 470 E C 2.125 178.705 176.600 -0.034 0.000 0.985 470 E CA 0.841 57.221 56.400 -0.034 0.000 0.801 470 E CB 0.012 29.678 29.700 -0.056 0.000 0.750 470 E HN 0.463 nan 8.360 nan 0.000 0.452 471 E N 1.190 121.336 120.200 -0.091 0.000 2.051 471 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 471 E C 1.971 178.539 176.600 -0.053 0.000 0.991 471 E CA 0.938 57.274 56.400 -0.107 0.000 0.799 471 E CB -0.091 29.448 29.700 -0.268 0.000 0.748 471 E HN 0.218 nan 8.360 nan 0.000 0.449 472 K N 0.750 121.110 120.400 -0.067 0.000 2.097 472 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 472 K C 1.971 178.550 176.600 -0.034 0.000 1.049 472 K CA 1.527 57.779 56.287 -0.058 0.000 0.933 472 K CB -0.157 32.359 32.500 0.028 0.000 0.717 472 K HN 0.057 nan 8.250 nan 0.000 0.442 473 D N 0.202 120.639 120.400 0.062 0.000 2.097 473 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 473 D C 1.959 178.319 176.300 0.101 0.000 0.989 473 D CA 1.345 55.413 54.000 0.114 0.000 0.827 473 D CB 0.047 40.899 40.800 0.087 0.000 0.966 473 D HN 0.247 nan 8.370 nan 0.000 0.456 474 H N -0.078 118.983 119.070 -0.015 0.000 2.321 474 H HA -0.048 4.507 4.556 -0.000 0.000 0.300 474 H C 2.054 177.370 175.328 -0.020 0.000 1.087 474 H CA 1.933 57.968 56.048 -0.020 0.000 1.319 474 H CB -0.412 29.322 29.762 -0.048 0.000 1.379 474 H HN 0.238 nan 8.280 nan 0.000 0.501 475 I N -0.086 120.406 120.570 -0.130 0.000 2.163 475 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 475 I C 2.252 178.269 176.117 -0.165 0.000 1.085 475 I CA 1.501 62.683 61.300 -0.197 0.000 1.347 475 I CB -0.391 37.514 38.000 -0.159 0.000 1.044 475 I HN 0.445 nan 8.210 nan 0.000 0.408 476 H N 0.543 119.589 119.070 -0.040 0.000 2.423 476 H HA -0.042 4.514 4.556 -0.000 0.000 0.297 476 H C 2.413 177.715 175.328 -0.043 0.000 1.075 476 H CA 1.107 57.139 56.048 -0.026 0.000 1.342 476 H CB -0.184 29.582 29.762 0.006 0.000 1.395 476 H HN 0.301 nan 8.280 nan 0.000 0.530 477 R N -0.031 120.497 120.500 0.047 0.000 2.066 477 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 477 R C 2.439 178.702 176.300 -0.060 0.000 1.131 477 R CA 1.103 57.201 56.100 -0.004 0.000 0.955 477 R CB -0.130 30.163 30.300 -0.011 0.000 0.851 477 R HN 0.058 nan 8.270 nan 0.000 0.432 478 V N 1.455 121.271 119.914 -0.165 0.000 2.343 478 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 478 V C 2.299 178.355 176.094 -0.062 0.000 1.051 478 V CA 1.592 63.801 62.300 -0.152 0.000 1.036 478 V CB -0.421 31.254 31.823 -0.246 0.000 0.654 478 V HN 0.298 nan 8.190 nan 0.000 0.451 479 L N -0.146 121.059 121.223 -0.030 0.000 2.042 479 L HA -0.222 4.117 4.340 -0.000 0.000 0.210 479 L C 2.388 179.274 176.870 0.026 0.000 1.076 479 L CA 1.642 56.492 54.840 0.018 0.000 0.749 479 L CB -0.722 41.380 42.059 0.071 0.000 0.893 479 L HN 0.348 nan 8.230 nan 0.000 0.432 480 D N -0.186 120.231 120.400 0.028 0.000 2.144 480 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 480 D C 2.141 178.449 176.300 0.014 0.000 0.984 480 D CA 1.087 55.102 54.000 0.025 0.000 0.834 480 D CB 0.022 40.836 40.800 0.023 0.000 0.955 480 D HN 0.108 nan 8.370 nan 0.000 0.465 481 K N 0.517 120.916 120.400 -0.002 0.000 2.057 481 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 481 K C 2.085 178.682 176.600 -0.005 0.000 1.049 481 K CA 0.681 56.962 56.287 -0.009 0.000 0.931 481 K CB -0.187 32.298 32.500 -0.024 0.000 0.714 481 K HN 0.116 nan 8.250 nan 0.000 0.440 482 I N 0.043 120.610 120.570 -0.005 0.000 2.394 482 I HA -0.248 3.921 4.170 -0.000 0.000 0.251 482 I C 1.830 177.957 176.117 0.015 0.000 1.136 482 I CA 1.217 62.516 61.300 -0.001 0.000 1.425 482 I CB -0.437 37.559 38.000 -0.006 0.000 1.079 482 I HN 0.200 nan 8.210 nan 0.000 0.425 483 T N 0.239 114.808 114.554 0.024 0.000 2.746 483 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 483 T C 1.512 176.240 174.700 0.046 0.000 1.039 483 T CA 1.496 63.620 62.100 0.039 0.000 1.142 483 T CB -0.280 68.614 68.868 0.043 0.000 0.866 483 T HN 0.310 nan 8.240 nan 0.000 0.444 484 D N 0.982 121.405 120.400 0.038 0.000 2.123 484 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 484 D C 2.296 178.633 176.300 0.062 0.000 0.992 484 D CA 1.257 55.284 54.000 0.045 0.000 0.833 484 D CB -0.571 40.242 40.800 0.021 0.000 0.954 484 D HN 0.350 nan 8.370 nan 0.000 0.455 485 T N 1.143 115.722 114.554 0.041 0.000 2.777 485 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 485 T C 2.261 177.016 174.700 0.091 0.000 1.040 485 T CA 0.422 62.556 62.100 0.058 0.000 1.141 485 T CB -0.243 68.636 68.868 0.019 0.000 0.868 485 T HN 0.116 nan 8.240 nan 0.000 0.444 486 L N 0.441 121.698 121.223 0.057 0.000 2.017 486 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 486 L C 2.483 179.383 176.870 0.051 0.000 1.073 486 L CA 0.949 55.815 54.840 0.045 0.000 0.745 486 L CB -0.446 41.633 42.059 0.034 0.000 0.894 486 L HN 0.233 nan 8.230 nan 0.000 0.432 487 I N -0.709 119.901 120.570 0.066 0.000 2.286 487 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 487 I C 2.526 178.674 176.117 0.053 0.000 1.115 487 I CA 1.542 62.874 61.300 0.054 0.000 1.392 487 I CB -1.351 36.694 38.000 0.074 0.000 1.065 487 I HN 0.452 nan 8.210 nan 0.000 0.418 488 H N 1.347 120.418 119.070 0.001 0.000 2.353 488 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 488 H C 2.325 177.650 175.328 -0.006 0.000 1.090 488 H CA 1.409 57.456 56.048 -0.002 0.000 1.327 488 H CB 0.112 29.874 29.762 0.001 0.000 1.383 488 H HN 0.243 nan 8.280 nan 0.000 0.508 489 L N 0.076 121.281 121.223 -0.030 0.000 2.046 489 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 489 L C 2.962 179.770 176.870 -0.102 0.000 1.077 489 L CA 1.161 55.954 54.840 -0.079 0.000 0.747 489 L CB -0.317 41.745 42.059 0.006 0.000 0.896 489 L HN 0.293 nan 8.230 nan 0.000 0.432 490 M N -0.867 118.693 119.600 -0.066 0.000 2.200 490 M HA -0.126 4.354 4.480 -0.000 0.000 0.265 490 M C 2.493 178.740 176.300 -0.089 0.000 1.066 490 M CA 1.591 56.854 55.300 -0.061 0.000 1.127 490 M CB -0.416 32.160 32.600 -0.041 0.000 1.379 490 M HN 0.296 nan 8.290 nan 0.000 0.420 491 A N 0.636 123.387 122.820 -0.115 0.000 1.873 491 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 491 A C 2.090 179.591 177.584 -0.137 0.000 1.186 491 A CA 1.537 53.504 52.037 -0.117 0.000 0.616 491 A CB -0.488 18.448 19.000 -0.107 0.000 0.823 491 A HN 0.391 nan 8.150 nan 0.000 0.442 492 K N -0.322 119.949 120.400 -0.216 0.000 2.362 492 K HA 0.027 4.346 4.320 -0.000 0.000 0.200 492 K C 1.791 178.327 176.600 -0.107 0.000 1.046 492 K CA 0.749 56.925 56.287 -0.185 0.000 0.952 492 K CB -0.190 32.148 32.500 -0.270 0.000 0.753 492 K HN 0.455 nan 8.250 nan 0.000 0.466 493 A N 0.231 122.996 122.820 -0.092 0.000 2.208 493 A HA 0.154 4.474 4.320 -0.000 0.000 0.209 493 A C 1.419 178.975 177.584 -0.047 0.000 1.161 493 A CA 0.927 52.930 52.037 -0.056 0.000 0.782 493 A CB -0.162 18.811 19.000 -0.044 0.000 0.816 493 A HN 0.391 nan 8.150 nan 0.000 0.477 494 G N -1.380 107.387 108.800 -0.055 0.000 2.175 494 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.244 494 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.244 494 G C 0.112 174.987 174.900 -0.042 0.000 0.982 494 G CA 0.114 45.188 45.100 -0.044 0.000 0.641 494 G HN 0.407 nan 8.290 nan 0.000 0.527 495 L N 2.061 123.255 121.223 -0.049 0.000 2.439 495 L HA 0.434 4.774 4.340 -0.000 0.000 0.269 495 L C 1.728 178.561 176.870 -0.062 0.000 1.179 495 L CA 0.133 54.943 54.840 -0.050 0.000 0.828 495 L CB 0.478 42.505 42.059 -0.052 0.000 1.106 495 L HN 0.423 nan 8.230 nan 0.000 0.467 496 T N -0.939 113.580 114.554 -0.057 0.000 2.766 496 T HA 0.184 4.533 4.350 -0.000 0.000 0.295 496 T C 1.369 176.001 174.700 -0.113 0.000 1.024 496 T CA -0.662 61.400 62.100 -0.063 0.000 1.018 496 T CB 0.836 69.680 68.868 -0.041 0.000 1.002 496 T HN 0.474 nan 8.240 nan 0.000 0.532 497 L N 0.325 121.473 121.223 -0.125 0.000 2.042 497 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 497 L C 3.238 179.889 176.870 -0.365 0.000 1.076 497 L CA 1.955 56.640 54.840 -0.259 0.000 0.749 497 L CB -0.620 41.369 42.059 -0.117 0.000 0.893 497 L HN 0.873 nan 8.230 nan 0.000 0.432 498 Q N -0.151 119.583 119.800 -0.109 0.000 2.124 498 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 498 Q C 2.145 178.126 176.000 -0.032 0.000 0.977 498 Q CA 1.607 57.408 55.803 -0.004 0.000 0.850 498 Q CB 0.041 28.798 28.738 0.032 0.000 0.901 498 Q HN 0.567 nan 8.270 nan 0.000 0.429 499 Q N -0.303 119.460 119.800 -0.061 0.000 2.172 499 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 499 Q C 2.104 178.069 176.000 -0.059 0.000 0.964 499 Q CA 1.238 57.017 55.803 -0.040 0.000 0.855 499 Q CB 0.077 28.793 28.738 -0.036 0.000 0.918 499 Q HN 0.493 nan 8.270 nan 0.000 0.444 500 Q N -0.347 119.366 119.800 -0.145 0.000 2.020 500 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 500 Q C 1.972 177.922 176.000 -0.083 0.000 0.982 500 Q CA 1.164 56.874 55.803 -0.155 0.000 0.838 500 Q CB -0.031 28.546 28.738 -0.268 0.000 0.899 500 Q HN 0.525 nan 8.270 nan 0.000 0.423 501 H N 0.564 119.643 119.070 0.015 0.000 2.387 501 H HA -0.086 4.469 4.556 -0.000 0.000 0.299 501 H C 1.981 177.320 175.328 0.019 0.000 1.090 501 H CA 1.242 57.300 56.048 0.017 0.000 1.332 501 H CB -0.074 29.696 29.762 0.014 0.000 1.386 501 H HN 0.371 nan 8.280 nan 0.000 0.516 502 Q N 0.252 120.125 119.800 0.121 0.000 2.079 502 Q HA -0.100 4.239 4.340 -0.000 0.000 0.200 502 Q C 2.493 178.530 176.000 0.061 0.000 0.974 502 Q CA 0.888 56.737 55.803 0.077 0.000 0.840 502 Q CB 0.084 28.852 28.738 0.051 0.000 0.898 502 Q HN 0.313 nan 8.270 nan 0.000 0.430 503 R N 0.465 120.994 120.500 0.048 0.000 2.073 503 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 503 R C 2.257 178.594 176.300 0.062 0.000 1.120 503 R CA 0.732 56.861 56.100 0.048 0.000 0.967 503 R CB -0.185 30.134 30.300 0.031 0.000 0.862 503 R HN 0.200 nan 8.270 nan 0.000 0.436 504 L N 0.872 122.136 121.223 0.067 0.000 2.012 504 L HA -0.138 4.201 4.340 -0.000 0.000 0.210 504 L C 2.258 179.173 176.870 0.076 0.000 1.073 504 L CA 2.322 57.207 54.840 0.075 0.000 0.748 504 L CB -0.759 41.357 42.059 0.095 0.000 0.891 504 L HN 0.238 nan 8.230 nan 0.000 0.431 505 A N -1.098 121.768 122.820 0.076 0.000 1.877 505 A HA -0.279 4.040 4.320 -0.000 0.000 0.216 505 A C 2.168 179.790 177.584 0.064 0.000 1.186 505 A CA 1.924 53.999 52.037 0.064 0.000 0.620 505 A CB -0.694 18.340 19.000 0.056 0.000 0.822 505 A HN 0.687 nan 8.150 nan 0.000 0.443 506 Q N -0.398 119.441 119.800 0.065 0.000 2.096 506 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 506 Q C 2.102 178.160 176.000 0.097 0.000 0.982 506 Q CA 1.605 57.449 55.803 0.069 0.000 0.850 506 Q CB -0.390 28.388 28.738 0.067 0.000 0.901 506 Q HN 0.687 nan 8.270 nan 0.000 0.422 507 L N 0.158 121.448 121.223 0.111 0.000 2.056 507 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 507 L C 2.267 179.220 176.870 0.140 0.000 1.078 507 L CA 0.883 55.814 54.840 0.152 0.000 0.749 507 L CB -0.375 41.756 42.059 0.119 0.000 0.901 507 L HN 0.265 nan 8.230 nan 0.000 0.433 508 L N -0.562 120.722 121.223 0.101 0.000 2.201 508 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 508 L C 2.428 179.350 176.870 0.086 0.000 1.105 508 L CA 0.858 55.753 54.840 0.092 0.000 0.775 508 L CB -0.378 41.727 42.059 0.075 0.000 0.913 508 L HN 0.306 nan 8.230 nan 0.000 0.440 509 L N -0.360 120.908 121.223 0.076 0.000 2.201 509 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 509 L C 2.407 179.319 176.870 0.071 0.000 1.105 509 L CA 1.036 55.912 54.840 0.059 0.000 0.775 509 L CB -0.288 41.794 42.059 0.039 0.000 0.913 509 L HN 0.247 nan 8.230 nan 0.000 0.440 510 I N -0.206 120.418 120.570 0.091 0.000 2.493 510 I HA -0.280 3.890 4.170 -0.000 0.000 0.254 510 I C 2.274 178.466 176.117 0.125 0.000 1.160 510 I CA 1.042 62.399 61.300 0.094 0.000 1.445 510 I CB -0.160 37.898 38.000 0.098 0.000 1.086 510 I HN 0.266 nan 8.210 nan 0.000 0.433 511 L N -0.192 121.105 121.223 0.123 0.000 2.191 511 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 511 L C 2.690 179.612 176.870 0.086 0.000 1.103 511 L CA 1.067 55.970 54.840 0.106 0.000 0.769 511 L CB -0.585 41.533 42.059 0.099 0.000 0.908 511 L HN 0.266 nan 8.230 nan 0.000 0.438 512 S N -0.575 115.178 115.700 0.088 0.000 2.368 512 S HA -0.262 4.208 4.470 -0.000 0.000 0.224 512 S C 2.069 176.732 174.600 0.105 0.000 1.029 512 S CA 1.402 59.648 58.200 0.078 0.000 0.988 512 S CB -0.207 63.028 63.200 0.058 0.000 0.838 512 S HN 0.593 nan 8.310 nan 0.000 0.462 513 H N 0.877 119.958 119.070 0.018 0.000 2.389 513 H HA 0.171 4.727 4.556 -0.000 0.000 0.299 513 H C 1.811 177.170 175.328 0.052 0.000 1.081 513 H CA 1.896 57.960 56.048 0.027 0.000 1.345 513 H CB -0.395 29.352 29.762 -0.025 0.000 1.393 513 H HN 0.453 nan 8.280 nan 0.000 0.520 514 I N -0.222 120.318 120.570 -0.049 0.000 2.315 514 I HA -0.208 3.961 4.170 -0.000 0.000 0.248 514 I C 2.555 178.611 176.117 -0.103 0.000 1.117 514 I CA 1.125 62.359 61.300 -0.109 0.000 1.404 514 I CB -0.188 37.811 38.000 -0.001 0.000 1.071 514 I HN 0.174 nan 8.210 nan 0.000 0.419 515 R N 0.672 121.153 120.500 -0.033 0.000 2.081 515 R HA -0.249 4.090 4.340 -0.000 0.000 0.235 515 R C 2.347 178.626 176.300 -0.036 0.000 1.131 515 R CA 1.871 57.955 56.100 -0.026 0.000 0.960 515 R CB -0.796 29.518 30.300 0.023 0.000 0.856 515 R HN 0.378 nan 8.270 nan 0.000 0.436 516 H N -0.230 118.770 119.070 -0.117 0.000 2.319 516 H HA -0.051 4.504 4.556 -0.000 0.000 0.299 516 H C 1.820 177.053 175.328 -0.158 0.000 1.092 516 H CA 2.640 58.620 56.048 -0.114 0.000 1.302 516 H CB -0.132 29.579 29.762 -0.085 0.000 1.373 516 H HN 0.194 nan 8.280 nan 0.000 0.497 517 M N -0.971 118.458 119.600 -0.286 0.000 2.159 517 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 517 M C 2.634 178.794 176.300 -0.234 0.000 1.063 517 M CA 1.676 56.796 55.300 -0.301 0.000 1.110 517 M CB -0.277 32.138 32.600 -0.308 0.000 1.374 517 M HN 0.318 nan 8.290 nan 0.000 0.411 518 S N 0.762 116.335 115.700 -0.211 0.000 2.368 518 S HA -0.146 4.323 4.470 -0.000 0.000 0.225 518 S C 1.669 176.157 174.600 -0.186 0.000 1.030 518 S CA 1.515 59.585 58.200 -0.217 0.000 0.999 518 S CB -0.285 62.778 63.200 -0.229 0.000 0.844 518 S HN 0.444 nan 8.310 nan 0.000 0.459 519 N N 1.431 120.026 118.700 -0.175 0.000 2.120 519 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 519 N C 1.648 177.075 175.510 -0.138 0.000 1.024 519 N CA 1.090 54.054 53.050 -0.143 0.000 0.852 519 N CB -0.342 38.068 38.487 -0.129 0.000 1.003 519 N HN 0.366 nan 8.380 nan 0.000 0.424 520 K N 0.569 120.840 120.400 -0.216 0.000 2.097 520 K HA 0.017 4.337 4.320 -0.000 0.000 0.205 520 K C 2.046 178.624 176.600 -0.036 0.000 1.050 520 K CA 0.836 57.032 56.287 -0.152 0.000 0.938 520 K CB -0.972 31.391 32.500 -0.229 0.000 0.718 520 K HN 0.256 nan 8.250 nan 0.000 0.442 521 G N 1.353 110.118 108.800 -0.058 0.000 2.418 521 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 521 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 521 G C 1.538 176.507 174.900 0.116 0.000 1.158 521 G CA 0.608 45.720 45.100 0.019 0.000 0.771 521 G HN 0.110 nan 8.290 nan 0.000 0.545 522 M N 0.517 120.161 119.600 0.073 0.000 2.117 522 M HA -0.011 4.469 4.480 -0.000 0.000 0.262 522 M C 2.336 178.808 176.300 0.287 0.000 1.065 522 M CA 1.138 56.565 55.300 0.213 0.000 1.114 522 M CB -1.185 31.482 32.600 0.112 0.000 1.361 522 M HN 0.347 nan 8.290 nan 0.000 0.408 523 E N -0.700 119.576 120.200 0.126 0.000 2.085 523 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 523 E C 2.135 178.849 176.600 0.189 0.000 0.994 523 E CA 1.127 57.591 56.400 0.108 0.000 0.801 523 E CB -0.319 29.406 29.700 0.042 0.000 0.743 523 E HN 0.549 nan 8.360 nan 0.000 0.453 524 H N 0.452 119.579 119.070 0.096 0.000 2.326 524 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 524 H C 2.302 177.699 175.328 0.115 0.000 1.081 524 H CA 1.143 57.245 56.048 0.089 0.000 1.334 524 H CB 0.046 29.849 29.762 0.069 0.000 1.385 524 H HN 0.114 nan 8.280 nan 0.000 0.504 525 L N 0.697 122.042 121.223 0.203 0.000 2.042 525 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 525 L C 2.072 178.952 176.870 0.018 0.000 1.076 525 L CA 1.571 56.478 54.840 0.112 0.000 0.749 525 L CB -1.040 41.138 42.059 0.198 0.000 0.893 525 L HN 0.235 nan 8.230 nan 0.000 0.432 526 Y N -1.055 119.262 120.300 0.028 0.000 2.421 526 Y HA -0.139 4.410 4.550 -0.000 0.000 0.292 526 Y C 2.649 178.534 175.900 -0.024 0.000 1.136 526 Y CA 1.292 59.401 58.100 0.014 0.000 1.255 526 Y CB -0.533 37.945 38.460 0.030 0.000 0.991 526 Y HN 0.170 nan 8.280 nan 0.000 0.552 527 S N -0.376 115.360 115.700 0.061 0.000 2.447 527 S HA -0.066 4.404 4.470 -0.000 0.000 0.233 527 S C 1.025 175.585 174.600 -0.066 0.000 1.006 527 S CA 0.983 59.172 58.200 -0.018 0.000 0.957 527 S CB -0.226 62.922 63.200 -0.088 0.000 0.773 527 S HN 0.389 nan 8.310 nan 0.000 0.507 528 M N 1.411 120.952 119.600 -0.098 0.000 3.080 528 M HA 0.275 4.755 4.480 -0.000 0.000 0.288 528 M C -0.377 175.874 176.300 -0.082 0.000 1.224 528 M CA -0.206 55.038 55.300 -0.094 0.000 0.787 528 M CB 0.579 33.104 32.600 -0.126 0.000 1.368 528 M HN -0.080 nan 8.290 nan 0.000 0.511 535 P HA 0.154 nan 4.420 nan 0.000 0.265 535 P C 0.786 178.109 177.300 0.038 0.000 1.193 535 P CA -0.218 62.906 63.100 0.041 0.000 0.765 535 P CB 1.175 32.918 31.700 0.071 0.000 0.823 536 L N 3.638 124.868 121.223 0.011 0.000 2.051 536 L HA -0.246 4.094 4.340 -0.000 0.000 0.214 536 L C 2.360 179.232 176.870 0.003 0.000 1.076 536 L CA 1.825 56.631 54.840 -0.057 0.000 0.758 536 L CB -1.530 40.461 42.059 -0.113 0.000 0.890 536 L HN 0.497 nan 8.230 nan 0.000 0.433 537 Y N 0.473 120.756 120.300 -0.028 0.000 2.081 537 Y HA -0.310 4.240 4.550 -0.000 0.000 0.280 537 Y C 2.379 178.272 175.900 -0.012 0.000 1.163 537 Y CA 2.341 60.435 58.100 -0.009 0.000 1.135 537 Y CB -0.409 38.061 38.460 0.017 0.000 0.970 537 Y HN 0.347 nan 8.280 nan 0.000 0.498 538 D N 0.098 120.640 120.400 0.238 0.000 2.178 538 D HA -0.192 4.447 4.640 -0.000 0.000 0.201 538 D C 2.294 178.600 176.300 0.010 0.000 0.980 538 D CA 1.240 55.322 54.000 0.136 0.000 0.842 538 D CB -0.239 40.635 40.800 0.124 0.000 0.948 538 D HN 0.435 nan 8.370 nan 0.000 0.472 539 L N 0.498 121.708 121.223 -0.023 0.000 2.027 539 L HA -0.115 4.224 4.340 -0.000 0.000 0.206 539 L C 2.434 179.249 176.870 -0.092 0.000 1.074 539 L CA 0.695 55.497 54.840 -0.062 0.000 0.745 539 L CB -0.068 41.937 42.059 -0.090 0.000 0.898 539 L HN 0.003 nan 8.230 nan 0.000 0.433 540 L N -0.890 120.256 121.223 -0.128 0.000 2.056 540 L HA -0.245 4.095 4.340 -0.000 0.000 0.207 540 L C 2.516 179.298 176.870 -0.146 0.000 1.078 540 L CA 0.739 55.496 54.840 -0.139 0.000 0.749 540 L CB -0.575 41.384 42.059 -0.166 0.000 0.901 540 L HN 0.304 nan 8.230 nan 0.000 0.433 541 L N 0.588 121.685 121.223 -0.209 0.000 2.012 541 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 541 L C 2.509 179.331 176.870 -0.080 0.000 1.073 541 L CA 2.021 56.756 54.840 -0.175 0.000 0.748 541 L CB -0.611 41.347 42.059 -0.169 0.000 0.891 541 L HN 0.256 nan 8.230 nan 0.000 0.431 542 E N -0.297 119.869 120.200 -0.057 0.000 2.070 542 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 542 E C 2.002 178.570 176.600 -0.053 0.000 1.004 542 E CA 2.434 58.810 56.400 -0.039 0.000 0.805 542 E CB -0.370 29.311 29.700 -0.031 0.000 0.744 542 E HN 0.601 nan 8.360 nan 0.000 0.451 543 M N -0.632 118.931 119.600 -0.061 0.000 2.236 543 M HA 0.016 4.496 4.480 -0.000 0.000 0.266 543 M C 2.241 178.509 176.300 -0.053 0.000 1.070 543 M CA 0.827 56.091 55.300 -0.061 0.000 1.137 543 M CB -0.060 32.505 32.600 -0.059 0.000 1.378 543 M HN 0.126 nan 8.290 nan 0.000 0.426 544 L N -0.253 120.943 121.223 -0.045 0.000 2.156 544 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 544 L C 0.831 177.681 176.870 -0.033 0.000 1.095 544 L CA 0.529 55.356 54.840 -0.021 0.000 0.770 544 L CB -0.243 41.810 42.059 -0.011 0.000 0.914 544 L HN 0.168 nan 8.230 nan 0.000 0.439 545 D N 1.092 121.465 120.400 -0.044 0.000 2.619 545 D HA 0.255 4.895 4.640 -0.000 0.000 0.224 545 D C 0.105 176.370 176.300 -0.059 0.000 1.133 545 D CA -0.068 53.910 54.000 -0.038 0.000 1.017 545 D CB 0.217 41.003 40.800 -0.022 0.000 1.077 545 D HN 0.135 nan 8.370 nan 0.000 0.503 546 A N 2.424 125.195 122.820 -0.081 0.000 2.286 546 A HA 0.554 4.874 4.320 -0.000 0.000 0.286 546 A C 0.063 177.578 177.584 -0.116 0.000 1.097 546 A CA -0.538 51.400 52.037 -0.165 0.000 0.821 546 A CB 0.385 19.280 19.000 -0.175 0.000 1.076 546 A HN 0.726 nan 8.150 nan 0.000 0.490 547 H N -0.727 118.296 119.070 -0.077 0.000 2.580 547 H HA 0.725 5.281 4.556 -0.000 0.000 0.324 547 H C -0.362 174.908 175.328 -0.097 0.000 1.436 547 H CA -1.088 54.906 56.048 -0.090 0.000 1.464 547 H CB 0.463 30.154 29.762 -0.119 0.000 1.752 547 H HN 0.479 nan 8.280 nan 0.000 0.726 548 R N 0.472 121.096 120.500 0.206 0.000 2.834 548 R HA 0.260 4.600 4.340 -0.000 0.000 0.362 548 R C 0.060 176.397 176.300 0.062 0.000 1.147 548 R CA 0.013 56.183 56.100 0.118 0.000 1.125 548 R CB 0.119 30.449 30.300 0.050 0.000 1.361 548 R HN 0.547 nan 8.270 nan 0.000 0.598 549 L N -0.954 120.279 121.223 0.015 0.000 2.513 549 L HA 0.211 4.551 4.340 -0.000 0.000 0.222 549 L C 0.789 177.721 176.870 0.104 0.000 1.096 549 L CA 0.512 55.280 54.840 -0.121 0.000 0.857 549 L CB -0.072 41.701 42.059 -0.478 0.000 1.026 549 L HN 0.324 nan 8.230 nan 0.000 0.469 550 H N 0.000 119.153 119.070 0.139 0.000 2.539 550 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 550 H CA 0.000 56.107 56.048 0.098 0.000 1.023 550 H CB 0.000 29.836 29.762 0.124 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496