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 3dt3_1_A DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEXXXXX XXSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KCVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKXXNVVP LYDLLLEMLD AHRLHA 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 0.000 176.884 176.870 0.024 0.000 1.165 306 L CA 0.000 54.854 54.840 0.023 0.000 0.813 306 L CB 0.000 42.072 42.059 0.022 0.000 0.961 307 A N 0.995 123.841 122.820 0.043 0.000 2.015 307 A HA 0.202 4.523 4.320 0.002 0.000 0.219 307 A C 1.712 179.295 177.584 -0.002 0.000 1.163 307 A CA 1.933 53.985 52.037 0.024 0.000 0.646 307 A CB -0.193 18.835 19.000 0.048 0.000 0.806 307 A HN 1.275 nan 8.150 nan 0.000 0.448 308 L N 0.206 121.434 121.223 0.008 0.000 2.558 308 L HA 0.004 4.346 4.340 0.002 0.000 0.225 308 L C 2.120 178.985 176.870 -0.009 0.000 1.128 308 L CA 0.901 55.735 54.840 -0.011 0.000 0.868 308 L CB 0.102 42.162 42.059 0.002 0.000 1.006 308 L HN 0.523 nan 8.230 nan 0.000 0.454 309 S N -1.255 114.442 115.700 -0.004 0.000 2.540 309 S HA 0.225 4.697 4.470 0.002 0.000 0.218 309 S C 0.646 175.235 174.600 -0.017 0.000 0.977 309 S CA -0.473 57.722 58.200 -0.008 0.000 0.918 309 S CB -0.145 63.053 63.200 -0.002 0.000 0.806 309 S HN 0.156 nan 8.310 nan 0.000 0.496 310 L N 3.388 124.598 121.223 -0.021 0.000 2.456 310 L HA 0.258 4.599 4.340 0.002 0.000 0.272 310 L C 1.223 178.065 176.870 -0.046 0.000 1.189 310 L CA -0.289 54.532 54.840 -0.031 0.000 0.846 310 L CB 0.405 42.445 42.059 -0.031 0.000 1.111 310 L HN 0.310 nan 8.230 nan 0.000 0.475 311 T N -0.559 113.960 114.554 -0.058 0.000 2.816 311 T HA 0.345 4.696 4.350 0.002 0.000 0.282 311 T C 1.205 175.828 174.700 -0.128 0.000 0.993 311 T CA -0.208 61.836 62.100 -0.094 0.000 0.994 311 T CB 1.393 70.202 68.868 -0.099 0.000 1.025 311 T HN 0.640 nan 8.240 nan 0.000 0.529 312 A N 0.857 123.545 122.820 -0.219 0.000 1.908 312 A HA -0.120 4.202 4.320 0.002 0.000 0.218 312 A C 2.078 179.537 177.584 -0.209 0.000 1.181 312 A CA 1.889 53.764 52.037 -0.268 0.000 0.627 312 A CB -1.108 17.557 19.000 -0.557 0.000 0.818 312 A HN 0.917 nan 8.150 nan 0.000 0.445 313 D N -0.598 119.662 120.400 -0.234 0.000 2.117 313 D HA -0.130 4.511 4.640 0.002 0.000 0.198 313 D C 2.182 178.455 176.300 -0.044 0.000 0.982 313 D CA 1.415 55.365 54.000 -0.082 0.000 0.828 313 D CB -0.408 40.367 40.800 -0.042 0.000 0.967 313 D HN 0.639 nan 8.370 nan 0.000 0.464 314 Q N -0.454 119.313 119.800 -0.055 0.000 2.224 314 Q HA -0.112 4.229 4.340 0.002 0.000 0.203 314 Q C 1.973 177.955 176.000 -0.031 0.000 0.970 314 Q CA 0.821 56.604 55.803 -0.033 0.000 0.865 314 Q CB -0.026 28.692 28.738 -0.033 0.000 0.922 314 Q HN 0.186 nan 8.270 nan 0.000 0.445 315 M N -0.082 119.492 119.600 -0.043 0.000 2.081 315 M HA -0.113 4.368 4.480 0.002 0.000 0.261 315 M C 1.955 178.240 176.300 -0.025 0.000 1.075 315 M CA 1.411 56.689 55.300 -0.037 0.000 1.133 315 M CB -0.365 32.208 32.600 -0.046 0.000 1.330 315 M HN -0.021 nan 8.290 nan 0.000 0.414 316 V N -0.148 119.755 119.914 -0.018 0.000 2.250 316 V HA -0.337 3.784 4.120 0.002 0.000 0.250 316 V C 2.586 178.682 176.094 0.003 0.000 1.060 316 V CA 2.338 64.636 62.300 -0.003 0.000 1.030 316 V CB -1.555 30.279 31.823 0.019 0.000 0.643 316 V HN 0.752 nan 8.190 nan 0.000 0.445 317 S N -0.383 115.319 115.700 0.003 0.000 2.382 317 S HA -0.185 4.286 4.470 0.002 0.000 0.228 317 S C 2.053 176.658 174.600 0.010 0.000 1.027 317 S CA 1.681 59.887 58.200 0.010 0.000 0.991 317 S CB -0.318 62.886 63.200 0.007 0.000 0.823 317 S HN 0.642 nan 8.310 nan 0.000 0.469 318 A N 1.245 124.064 122.820 -0.001 0.000 1.930 318 A HA 0.159 4.480 4.320 0.002 0.000 0.217 318 A C 2.225 179.811 177.584 0.003 0.000 1.175 318 A CA 1.190 53.224 52.037 -0.004 0.000 0.627 318 A CB -0.646 18.342 19.000 -0.019 0.000 0.815 318 A HN 0.575 nan 8.150 nan 0.000 0.443 319 L N -0.649 120.576 121.223 0.003 0.000 2.072 319 L HA -0.134 4.207 4.340 0.002 0.000 0.205 319 L C 2.553 179.464 176.870 0.069 0.000 1.079 319 L CA 0.844 55.702 54.840 0.029 0.000 0.752 319 L CB -0.623 41.442 42.059 0.009 0.000 0.906 319 L HN 0.363 nan 8.230 nan 0.000 0.436 320 L N -0.276 120.973 121.223 0.043 0.000 1.989 320 L HA -0.262 4.079 4.340 0.002 0.000 0.211 320 L C 2.244 179.155 176.870 0.068 0.000 1.071 320 L CA 1.317 56.188 54.840 0.051 0.000 0.749 320 L CB -0.724 41.358 42.059 0.038 0.000 0.890 320 L HN 0.253 nan 8.230 nan 0.000 0.431 321 D N 0.134 120.568 120.400 0.056 0.000 2.228 321 D HA -0.175 4.467 4.640 0.002 0.000 0.203 321 D C 2.057 178.406 176.300 0.083 0.000 0.988 321 D CA 1.443 55.478 54.000 0.059 0.000 0.864 321 D CB -0.025 40.799 40.800 0.040 0.000 0.928 321 D HN 0.359 nan 8.370 nan 0.000 0.469 322 A N 0.465 123.348 122.820 0.104 0.000 2.167 322 A HA -0.060 4.262 4.320 0.002 0.000 0.214 322 A C 0.969 178.738 177.584 0.310 0.000 1.151 322 A CA 0.207 52.342 52.037 0.163 0.000 0.735 322 A CB -0.018 19.032 19.000 0.084 0.000 0.802 322 A HN -0.033 nan 8.150 nan 0.000 0.467 323 E N 1.663 121.995 120.200 0.221 0.000 2.529 323 E HA 0.103 4.454 4.350 0.002 0.000 0.259 323 E C -2.060 174.614 176.600 0.123 0.000 0.966 323 E CA -0.980 55.514 56.400 0.157 0.000 0.937 323 E CB 0.372 30.127 29.700 0.093 0.000 0.923 323 E HN 0.386 nan 8.360 nan 0.000 0.468 324 P HA 0.256 nan 4.420 nan 0.000 0.274 324 P C -2.414 174.883 177.300 -0.006 0.000 1.256 324 P CA -1.124 62.007 63.100 0.052 0.000 0.795 324 P CB -0.250 31.451 31.700 0.001 0.000 1.038 325 P HA 0.375 nan 4.420 nan 0.000 0.278 325 P C -0.299 176.945 177.300 -0.093 0.000 1.258 325 P CA -0.432 62.622 63.100 -0.077 0.000 0.811 325 P CB 0.689 32.319 31.700 -0.117 0.000 1.063 326 I N 1.112 121.658 120.570 -0.040 0.000 2.352 326 I HA 0.173 4.344 4.170 0.002 0.000 0.290 326 I C 0.543 176.639 176.117 -0.036 0.000 1.036 326 I CA -0.370 60.898 61.300 -0.053 0.000 1.336 326 I CB 0.106 38.071 38.000 -0.057 0.000 1.407 326 I HN 0.061 nan 8.210 nan 0.000 0.497 327 L N 6.538 127.728 121.223 -0.055 0.000 2.375 327 L HA 0.455 4.796 4.340 0.002 0.000 0.268 327 L C -0.691 176.183 176.870 0.006 0.000 1.058 327 L CA -0.763 54.094 54.840 0.030 0.000 0.803 327 L CB 0.919 42.982 42.059 0.006 0.000 1.212 327 L HN 0.400 nan 8.230 nan 0.000 0.451 328 Y N -0.184 120.114 120.300 -0.002 0.000 2.419 328 Y HA 0.210 4.762 4.550 0.002 0.000 0.328 328 Y C 0.724 176.634 175.900 0.016 0.000 1.162 328 Y CA -0.108 57.997 58.100 0.007 0.000 1.174 328 Y CB 2.019 40.481 38.460 0.004 0.000 1.228 328 Y HN 0.506 nan 8.280 nan 0.000 0.473 329 S N 1.766 117.549 115.700 0.139 0.000 2.564 329 S HA 0.354 4.825 4.470 0.002 0.000 0.278 329 S C 0.183 174.843 174.600 0.101 0.000 1.333 329 S CA -0.232 58.023 58.200 0.092 0.000 1.048 329 S CB 0.225 63.458 63.200 0.055 0.000 0.900 329 S HN 0.760 nan 8.310 nan 0.000 0.505 339 E N 1.521 121.718 120.200 -0.005 0.000 2.161 339 E HA 0.402 4.753 4.350 0.002 0.000 0.263 339 E C 0.742 177.336 176.600 -0.011 0.000 1.185 339 E CA 0.396 56.790 56.400 -0.010 0.000 0.938 339 E CB 0.375 30.068 29.700 -0.012 0.000 1.023 339 E HN 0.765 nan 8.360 nan 0.000 0.433 340 A N 4.024 126.837 122.820 -0.012 0.000 2.911 340 A HA 0.083 4.404 4.320 0.002 0.000 0.202 340 A C 0.531 178.105 177.584 -0.017 0.000 2.026 340 A CA -0.003 52.026 52.037 -0.012 0.000 0.923 340 A CB -0.213 18.780 19.000 -0.011 0.000 1.859 340 A HN 0.584 nan 8.150 nan 0.000 0.782 341 S N -0.225 115.463 115.700 -0.019 0.000 2.437 341 S HA 0.127 4.599 4.470 0.002 0.000 0.304 341 S C 1.053 175.632 174.600 -0.035 0.000 1.167 341 S CA 0.222 58.407 58.200 -0.025 0.000 1.106 341 S CB -0.703 62.482 63.200 -0.025 0.000 1.099 341 S HN 0.555 nan 8.310 nan 0.000 0.524 342 M N 5.848 125.424 119.600 -0.040 0.000 2.149 342 M HA -0.108 4.373 4.480 0.002 0.000 0.261 342 M C 1.578 177.827 176.300 -0.085 0.000 1.064 342 M CA 1.574 56.837 55.300 -0.062 0.000 1.102 342 M CB -0.103 32.462 32.600 -0.058 0.000 1.369 342 M HN 0.624 nan 8.290 nan 0.000 0.408 343 M N -0.013 119.548 119.600 -0.064 0.000 2.175 343 M HA -0.049 4.432 4.480 0.002 0.000 0.264 343 M C 2.248 178.512 176.300 -0.059 0.000 1.063 343 M CA 1.610 56.870 55.300 -0.067 0.000 1.119 343 M CB -1.852 30.715 32.600 -0.056 0.000 1.377 343 M HN 0.473 nan 8.290 nan 0.000 0.415 344 G N 0.299 109.071 108.800 -0.047 0.000 2.459 344 G HA2 -0.201 3.760 3.960 0.002 0.000 0.217 344 G HA3 -0.201 3.760 3.960 0.002 0.000 0.217 344 G C 1.646 176.525 174.900 -0.036 0.000 1.183 344 G CA 0.609 45.687 45.100 -0.037 0.000 0.776 344 G HN 0.415 nan 8.290 nan 0.000 0.552 345 L N -0.196 121.001 121.223 -0.043 0.000 2.042 345 L HA -0.032 4.310 4.340 0.002 0.000 0.210 345 L C 2.912 179.749 176.870 -0.054 0.000 1.076 345 L CA 0.665 55.480 54.840 -0.041 0.000 0.749 345 L CB -0.355 41.676 42.059 -0.047 0.000 0.893 345 L HN 0.194 nan 8.230 nan 0.000 0.432 346 L N -1.228 119.936 121.223 -0.097 0.000 2.156 346 L HA -0.120 4.221 4.340 0.002 0.000 0.208 346 L C 2.532 179.381 176.870 -0.035 0.000 1.095 346 L CA 1.060 55.829 54.840 -0.119 0.000 0.770 346 L CB -0.635 41.282 42.059 -0.236 0.000 0.914 346 L HN 0.222 nan 8.230 nan 0.000 0.439 347 T N -0.932 113.604 114.554 -0.030 0.000 2.812 347 T HA -0.152 4.199 4.350 0.002 0.000 0.264 347 T C 1.798 176.496 174.700 -0.003 0.000 1.042 347 T CA 1.205 63.299 62.100 -0.011 0.000 1.140 347 T CB -0.277 68.574 68.868 -0.029 0.000 0.870 347 T HN 0.315 nan 8.240 nan 0.000 0.445 348 N N 1.156 119.853 118.700 -0.006 0.000 2.120 348 N HA -0.095 4.646 4.740 0.002 0.000 0.188 348 N C 2.020 177.545 175.510 0.025 0.000 1.024 348 N CA 0.992 54.045 53.050 0.006 0.000 0.852 348 N CB -0.256 38.234 38.487 0.005 0.000 1.003 348 N HN 0.225 nan 8.380 nan 0.000 0.424 349 L N 1.564 122.805 121.223 0.030 0.000 1.989 349 L HA -0.075 4.266 4.340 0.002 0.000 0.211 349 L C 2.465 179.378 176.870 0.072 0.000 1.071 349 L CA 2.124 56.996 54.840 0.053 0.000 0.749 349 L CB -1.075 41.016 42.059 0.054 0.000 0.890 349 L HN 0.202 nan 8.230 nan 0.000 0.431 350 A N -0.803 122.064 122.820 0.078 0.000 1.883 350 A HA -0.248 4.073 4.320 0.002 0.000 0.217 350 A C 2.008 179.632 177.584 0.067 0.000 1.186 350 A CA 1.987 54.090 52.037 0.111 0.000 0.624 350 A CB -0.967 18.128 19.000 0.157 0.000 0.822 350 A HN 0.563 nan 8.150 nan 0.000 0.444 351 D N -0.559 119.855 120.400 0.023 0.000 2.123 351 D HA -0.142 4.499 4.640 0.002 0.000 0.196 351 D C 2.172 178.486 176.300 0.024 0.000 0.992 351 D CA 1.279 55.273 54.000 -0.009 0.000 0.833 351 D CB -0.347 40.440 40.800 -0.022 0.000 0.954 351 D HN 0.456 nan 8.370 nan 0.000 0.455 352 R N 0.449 120.983 120.500 0.057 0.000 2.092 352 R HA -0.040 4.301 4.340 0.002 0.000 0.231 352 R C 2.184 178.589 176.300 0.174 0.000 1.119 352 R CA 0.788 56.950 56.100 0.103 0.000 0.970 352 R CB -0.038 30.328 30.300 0.110 0.000 0.864 352 R HN 0.315 nan 8.270 nan 0.000 0.440 353 E N 0.494 120.780 120.200 0.145 0.000 2.150 353 E HA -0.185 4.166 4.350 0.002 0.000 0.193 353 E C 1.845 178.539 176.600 0.156 0.000 0.985 353 E CA 0.622 57.120 56.400 0.164 0.000 0.814 353 E CB -0.023 29.745 29.700 0.113 0.000 0.752 353 E HN 0.084 nan 8.360 nan 0.000 0.466 354 L N 0.747 122.030 121.223 0.100 0.000 2.013 354 L HA -0.220 4.121 4.340 0.002 0.000 0.212 354 L C 2.210 179.114 176.870 0.057 0.000 1.073 354 L CA 1.458 56.337 54.840 0.063 0.000 0.753 354 L CB -0.441 41.603 42.059 -0.024 0.000 0.890 354 L HN -0.032 nan 8.230 nan 0.000 0.432 355 V N -0.533 119.396 119.914 0.025 0.000 2.252 355 V HA -0.376 3.745 4.120 0.002 0.000 0.249 355 V C 2.526 178.581 176.094 -0.065 0.000 1.056 355 V CA 2.210 64.477 62.300 -0.055 0.000 1.022 355 V CB -1.108 30.633 31.823 -0.137 0.000 0.641 355 V HN 0.563 nan 8.190 nan 0.000 0.445 356 H N -1.147 117.959 119.070 0.060 0.000 2.457 356 H HA -0.057 4.500 4.556 0.002 0.000 0.294 356 H C 2.219 177.621 175.328 0.123 0.000 1.064 356 H CA 1.774 57.870 56.048 0.080 0.000 1.330 356 H CB -0.072 29.727 29.762 0.063 0.000 1.395 356 H HN 0.396 nan 8.280 nan 0.000 0.541 357 M N 0.408 120.139 119.600 0.219 0.000 2.229 357 M HA -0.136 4.345 4.480 0.002 0.000 0.264 357 M C 1.688 178.161 176.300 0.288 0.000 1.063 357 M CA 1.083 56.534 55.300 0.252 0.000 1.114 357 M CB 0.119 32.827 32.600 0.180 0.000 1.387 357 M HN 0.063 nan 8.290 nan 0.000 0.420 358 I N 1.130 121.792 120.570 0.154 0.000 2.179 358 I HA -0.290 3.881 4.170 0.002 0.000 0.242 358 I C 1.959 178.119 176.117 0.072 0.000 1.088 358 I CA 1.376 62.731 61.300 0.091 0.000 1.357 358 I CB -1.999 36.030 38.000 0.047 0.000 1.051 358 I HN 0.362 nan 8.210 nan 0.000 0.409 359 N N -0.008 118.745 118.700 0.087 0.000 2.149 359 N HA -0.249 4.492 4.740 0.002 0.000 0.188 359 N C 1.674 177.244 175.510 0.099 0.000 1.019 359 N CA 1.339 54.437 53.050 0.080 0.000 0.857 359 N CB -0.586 37.955 38.487 0.089 0.000 0.997 359 N HN 0.566 nan 8.380 nan 0.000 0.426 360 W N 1.981 123.266 121.300 -0.025 0.000 2.378 360 W HA -0.010 4.651 4.660 0.001 0.000 0.313 360 W C 2.339 178.773 176.519 -0.141 0.000 1.197 360 W CA 2.112 59.425 57.345 -0.054 0.000 1.304 360 W CB -0.634 28.802 29.460 -0.040 0.000 1.148 360 W HN 0.048 nan 8.180 nan 0.000 0.494 361 A N 0.947 123.465 122.820 -0.504 0.000 1.917 361 A HA -0.260 4.061 4.320 0.002 0.000 0.219 361 A C 1.923 178.981 177.584 -0.877 0.000 1.182 361 A CA 2.223 53.544 52.037 -1.194 0.000 0.633 361 A CB -0.863 17.484 19.000 -1.089 0.000 0.819 361 A HN 0.441 nan 8.150 nan 0.000 0.448 362 K N -0.799 119.408 120.400 -0.322 0.000 2.360 362 K HA -0.066 4.255 4.320 0.002 0.000 0.201 362 K C 1.721 178.279 176.600 -0.070 0.000 1.046 362 K CA 1.087 57.367 56.287 -0.011 0.000 0.945 362 K CB -0.078 32.453 32.500 0.052 0.000 0.750 362 K HN 0.435 nan 8.250 nan 0.000 0.464 363 R N 0.261 120.636 120.500 -0.209 0.000 2.362 363 R HA 0.114 4.455 4.340 0.002 0.000 0.227 363 R C -0.149 176.001 176.300 -0.250 0.000 0.905 363 R CA -0.114 55.885 56.100 -0.169 0.000 1.067 363 R CB 0.584 30.819 30.300 -0.109 0.000 1.078 363 R HN -0.097 nan 8.270 nan 0.000 0.516 364 V N 4.217 123.868 119.914 -0.438 0.000 2.479 364 V HA 0.075 4.196 4.120 0.002 0.000 0.281 364 V C -2.078 173.936 176.094 -0.134 0.000 1.031 364 V CA -1.403 60.666 62.300 -0.384 0.000 1.038 364 V CB 0.689 32.142 31.823 -0.616 0.000 0.981 364 V HN -0.033 nan 8.190 nan 0.000 0.478 365 P HA 0.226 nan 4.420 nan 0.000 0.262 365 P C 0.968 178.283 177.300 0.024 0.000 1.199 365 P CA 1.417 64.505 63.100 -0.020 0.000 0.763 365 P CB 0.572 32.253 31.700 -0.031 0.000 0.790 366 G N 2.765 111.622 108.800 0.095 0.000 2.284 366 G HA2 -0.348 3.613 3.960 0.002 0.000 0.216 366 G HA3 -0.348 3.613 3.960 0.002 0.000 0.216 366 G C 0.909 175.959 174.900 0.249 0.000 1.009 366 G CA 0.091 45.325 45.100 0.223 0.000 0.625 366 G HN 0.484 nan 8.290 nan 0.000 0.501 367 F N 2.281 122.235 119.950 0.006 0.000 2.102 367 F HA -0.021 4.507 4.527 0.002 0.000 0.298 367 F C 2.755 178.545 175.800 -0.016 0.000 1.105 367 F CA 3.149 61.136 58.000 -0.021 0.000 1.239 367 F CB -0.038 38.893 39.000 -0.115 0.000 0.991 367 F HN 0.419 nan 8.300 nan 0.000 0.474 368 V N -2.621 117.334 119.914 0.068 0.000 3.305 368 V HA -0.130 3.992 4.120 0.002 0.000 0.269 368 V C 1.331 177.366 176.094 -0.099 0.000 1.157 368 V CA 1.627 63.905 62.300 -0.036 0.000 1.157 368 V CB -0.894 30.950 31.823 0.035 0.000 0.772 368 V HN 0.238 nan 8.190 nan 0.000 0.498 369 D N 0.899 121.238 120.400 -0.101 0.000 2.269 369 D HA 0.128 4.770 4.640 0.002 0.000 0.208 369 D C 1.029 177.178 176.300 -0.252 0.000 0.963 369 D CA 0.544 54.432 54.000 -0.187 0.000 0.864 369 D CB 0.018 40.647 40.800 -0.285 0.000 0.936 369 D HN 0.457 nan 8.370 nan 0.000 0.505 370 L N 1.062 122.134 121.223 -0.252 0.000 2.472 370 L HA 0.107 4.448 4.340 0.002 0.000 0.260 370 L C 1.332 178.075 176.870 -0.212 0.000 1.209 370 L CA -0.473 54.218 54.840 -0.249 0.000 0.817 370 L CB 0.284 42.169 42.059 -0.289 0.000 1.106 370 L HN -0.024 nan 8.230 nan 0.000 0.479 371 T N -1.366 113.089 114.554 -0.166 0.000 2.855 371 T HA 0.041 4.392 4.350 0.002 0.000 0.314 371 T C 0.957 175.607 174.700 -0.083 0.000 1.077 371 T CA -0.574 61.462 62.100 -0.107 0.000 1.095 371 T CB 0.757 69.576 68.868 -0.082 0.000 0.987 371 T HN 0.465 nan 8.240 nan 0.000 0.546 372 L N 1.009 122.208 121.223 -0.040 0.000 2.012 372 L HA -0.117 4.225 4.340 0.002 0.000 0.210 372 L C 2.660 179.548 176.870 0.029 0.000 1.073 372 L CA 2.122 56.949 54.840 -0.022 0.000 0.748 372 L CB -1.298 40.758 42.059 -0.004 0.000 0.891 372 L HN 0.995 nan 8.230 nan 0.000 0.431 373 H N -0.208 118.852 119.070 -0.018 0.000 2.289 373 H HA -0.204 4.353 4.556 0.002 0.000 0.296 373 H C 1.675 177.058 175.328 0.092 0.000 1.091 373 H CA 2.354 58.429 56.048 0.045 0.000 1.274 373 H CB -0.220 29.573 29.762 0.052 0.000 1.364 373 H HN 0.405 nan 8.280 nan 0.000 0.490 374 D N 0.534 121.181 120.400 0.412 0.000 2.144 374 D HA -0.113 4.528 4.640 0.002 0.000 0.200 374 D C 2.507 178.948 176.300 0.236 0.000 0.978 374 D CA 0.722 54.989 54.000 0.445 0.000 0.833 374 D CB -0.267 40.640 40.800 0.179 0.000 0.961 374 D HN 0.566 nan 8.370 nan 0.000 0.470 375 Q N 0.311 120.101 119.800 -0.017 0.000 2.030 375 Q HA -0.120 4.221 4.340 0.002 0.000 0.204 375 Q C 2.419 178.487 176.000 0.112 0.000 0.986 375 Q CA 1.058 56.783 55.803 -0.130 0.000 0.843 375 Q CB -0.116 28.452 28.738 -0.283 0.000 0.904 375 Q HN 0.136 nan 8.270 nan 0.000 0.420 376 V N 0.296 120.211 119.914 0.001 0.000 2.255 376 V HA -0.314 3.807 4.120 0.002 0.000 0.247 376 V C 2.176 178.230 176.094 -0.067 0.000 1.051 376 V CA 2.379 64.605 62.300 -0.124 0.000 1.018 376 V CB -0.732 30.836 31.823 -0.426 0.000 0.641 376 V HN 0.459 nan 8.190 nan 0.000 0.445 377 H N -0.202 118.811 119.070 -0.094 0.000 2.353 377 H HA -0.183 4.374 4.556 0.002 0.000 0.298 377 H C 2.029 177.392 175.328 0.058 0.000 1.103 377 H CA 2.141 58.199 56.048 0.017 0.000 1.293 377 H CB -0.238 29.591 29.762 0.112 0.000 1.372 377 H HN 0.339 nan 8.280 nan 0.000 0.501 378 L N -0.596 120.691 121.223 0.107 0.000 2.056 378 L HA -0.149 4.192 4.340 0.002 0.000 0.207 378 L C 2.523 179.453 176.870 0.100 0.000 1.078 378 L CA 1.052 55.943 54.840 0.087 0.000 0.749 378 L CB -0.347 41.886 42.059 0.291 0.000 0.901 378 L HN 0.311 nan 8.230 nan 0.000 0.433 379 L N -0.482 120.843 121.223 0.170 0.000 2.093 379 L HA -0.196 4.145 4.340 0.002 0.000 0.208 379 L C 2.593 179.590 176.870 0.212 0.000 1.085 379 L CA 1.035 55.987 54.840 0.187 0.000 0.755 379 L CB -0.350 41.816 42.059 0.179 0.000 0.904 379 L HN 0.312 nan 8.230 nan 0.000 0.435 380 E N -0.506 119.769 120.200 0.124 0.000 2.153 380 E HA -0.237 4.115 4.350 0.002 0.000 0.194 380 E C 2.223 178.972 176.600 0.247 0.000 0.988 380 E CA 1.500 58.019 56.400 0.199 0.000 0.811 380 E CB 0.054 29.817 29.700 0.105 0.000 0.746 380 E HN 0.560 nan 8.360 nan 0.000 0.466 381 C N -0.252 119.058 119.300 0.016 0.000 2.475 381 C HA 0.160 4.621 4.460 0.002 0.000 0.279 381 C C 2.501 177.478 174.990 -0.022 0.000 1.322 381 C CA 0.792 59.777 59.018 -0.056 0.000 1.734 381 C CB -0.313 27.289 27.740 -0.229 0.000 2.005 381 C HN 0.538 nan 8.230 nan 0.000 0.495 382 A N 0.375 123.218 122.820 0.038 0.000 2.252 382 A HA 0.094 4.415 4.320 0.002 0.000 0.213 382 A C 1.887 179.478 177.584 0.011 0.000 1.188 382 A CA 0.128 52.173 52.037 0.013 0.000 0.863 382 A CB -0.618 18.425 19.000 0.071 0.000 0.893 382 A HN 0.820 nan 8.150 nan 0.000 0.495 383 W N -0.402 120.917 121.300 0.032 0.000 2.321 383 W HA -0.208 4.453 4.660 0.003 0.000 0.306 383 W C 1.145 177.680 176.519 0.027 0.000 1.217 383 W CA 1.350 58.717 57.345 0.036 0.000 1.257 383 W CB -1.033 28.450 29.460 0.038 0.000 1.145 383 W HN 0.290 nan 8.180 nan 0.000 0.509 384 L N 1.747 122.382 121.223 -0.980 0.000 2.131 384 L HA -0.028 4.313 4.340 0.002 0.000 0.206 384 L C 2.582 179.233 176.870 -0.366 0.000 1.087 384 L CA 1.933 56.228 54.840 -0.908 0.000 0.767 384 L CB -0.924 40.373 42.059 -1.269 0.000 0.917 384 L HN -0.042 nan 8.230 nan 0.000 0.441 385 E N -0.378 119.659 120.200 -0.273 0.000 2.085 385 E HA -0.240 4.111 4.350 0.002 0.000 0.194 385 E C 2.236 178.795 176.600 -0.070 0.000 0.994 385 E CA 1.692 58.016 56.400 -0.127 0.000 0.801 385 E CB -0.207 29.445 29.700 -0.080 0.000 0.743 385 E HN 0.533 nan 8.360 nan 0.000 0.453 386 I N 0.923 121.458 120.570 -0.058 0.000 2.252 386 I HA -0.274 3.897 4.170 0.002 0.000 0.245 386 I C 2.338 178.422 176.117 -0.054 0.000 1.102 386 I CA 0.939 62.201 61.300 -0.064 0.000 1.385 386 I CB -0.176 37.789 38.000 -0.058 0.000 1.064 386 I HN 0.110 nan 8.210 nan 0.000 0.414 387 L N -0.298 120.915 121.223 -0.016 0.000 2.046 387 L HA -0.231 4.110 4.340 0.002 0.000 0.208 387 L C 2.666 179.534 176.870 -0.003 0.000 1.077 387 L CA 1.487 56.339 54.840 0.020 0.000 0.747 387 L CB -0.405 41.707 42.059 0.089 0.000 0.896 387 L HN 0.276 nan 8.230 nan 0.000 0.432 388 M N -0.761 118.817 119.600 -0.038 0.000 2.117 388 M HA -0.252 4.229 4.480 0.002 0.000 0.262 388 M C 2.383 178.679 176.300 -0.007 0.000 1.065 388 M CA 1.830 57.099 55.300 -0.052 0.000 1.114 388 M CB -0.322 32.232 32.600 -0.076 0.000 1.361 388 M HN 0.229 nan 8.290 nan 0.000 0.408 389 I N 0.156 120.763 120.570 0.061 0.000 2.394 389 I HA -0.166 4.005 4.170 0.002 0.000 0.251 389 I C 2.244 178.577 176.117 0.359 0.000 1.136 389 I CA 1.328 62.761 61.300 0.222 0.000 1.425 389 I CB -0.323 37.820 38.000 0.238 0.000 1.079 389 I HN 0.277 nan 8.210 nan 0.000 0.425 390 G N 0.929 109.874 108.800 0.241 0.000 2.421 390 G HA2 -0.300 3.661 3.960 0.002 0.000 0.216 390 G HA3 -0.300 3.661 3.960 0.002 0.000 0.216 390 G C 1.551 176.500 174.900 0.082 0.000 1.171 390 G CA 0.909 46.138 45.100 0.215 0.000 0.775 390 G HN 0.382 nan 8.290 nan 0.000 0.543 391 L N 0.889 122.097 121.223 -0.025 0.000 1.989 391 L HA -0.071 4.270 4.340 0.002 0.000 0.211 391 L C 2.933 179.695 176.870 -0.180 0.000 1.071 391 L CA 1.649 56.377 54.840 -0.187 0.000 0.749 391 L CB -0.699 41.168 42.059 -0.321 0.000 0.890 391 L HN 0.088 nan 8.230 nan 0.000 0.431 392 V N -0.642 119.212 119.914 -0.099 0.000 2.332 392 V HA -0.326 3.795 4.120 0.002 0.000 0.248 392 V C 2.196 178.307 176.094 0.029 0.000 1.055 392 V CA 2.216 64.457 62.300 -0.098 0.000 1.038 392 V CB -1.004 30.730 31.823 -0.149 0.000 0.651 392 V HN 0.774 nan 8.190 nan 0.000 0.450 393 W N 1.366 122.638 121.300 -0.046 0.000 2.354 393 W HA -0.182 4.479 4.660 0.001 0.000 0.315 393 W C 2.589 178.982 176.519 -0.210 0.000 1.206 393 W CA 1.726 58.962 57.345 -0.183 0.000 1.290 393 W CB -0.326 28.686 29.460 -0.746 0.000 1.152 393 W HN 0.171 nan 8.180 nan 0.000 0.489 394 R N 0.220 120.562 120.500 -0.264 0.000 2.127 394 R HA -0.122 4.219 4.340 0.002 0.000 0.238 394 R C 2.223 178.386 176.300 -0.228 0.000 1.134 394 R CA 1.877 57.800 56.100 -0.295 0.000 0.975 394 R CB -0.636 29.561 30.300 -0.173 0.000 0.865 394 R HN 0.051 nan 8.270 nan 0.000 0.447 395 S N 0.674 116.253 115.700 -0.202 0.000 2.558 395 S HA 0.019 4.490 4.470 0.002 0.000 0.217 395 S C 1.576 176.131 174.600 -0.074 0.000 0.975 395 S CA 0.122 58.254 58.200 -0.114 0.000 0.912 395 S CB 0.094 63.163 63.200 -0.218 0.000 0.776 395 S HN 0.262 nan 8.310 nan 0.000 0.526 396 M N 1.629 121.111 119.600 -0.198 0.000 2.082 396 M HA -0.156 4.325 4.480 0.002 0.000 0.258 396 M C 0.889 177.053 176.300 -0.227 0.000 1.069 396 M CA 1.540 56.711 55.300 -0.215 0.000 1.102 396 M CB -0.044 32.344 32.600 -0.354 0.000 1.336 396 M HN 0.084 nan 8.290 nan 0.000 0.404 397 E N -0.659 119.341 120.200 -0.332 0.000 2.403 397 E HA 0.039 4.390 4.350 0.002 0.000 0.188 397 E C -0.546 175.680 176.600 -0.624 0.000 1.056 397 E CA 0.327 56.454 56.400 -0.455 0.000 0.892 397 E CB -0.300 29.079 29.700 -0.534 0.000 1.049 397 E HN 0.647 nan 8.360 nan 0.000 0.465 398 H N 0.288 119.276 119.070 -0.137 0.000 2.380 398 H HA 0.253 4.810 4.556 0.002 0.000 0.231 398 H C -2.468 172.813 175.328 -0.078 0.000 1.415 398 H CA -2.007 53.981 56.048 -0.099 0.000 1.433 398 H CB 0.420 30.119 29.762 -0.105 0.000 1.544 398 H HN -0.030 nan 8.280 nan 0.000 0.503 399 P HA 0.051 nan 4.420 nan 0.000 0.265 399 P C 1.210 178.526 177.300 0.027 0.000 1.193 399 P CA 0.973 64.070 63.100 -0.005 0.000 0.765 399 P CB 0.795 32.482 31.700 -0.023 0.000 0.823 400 G N 1.337 110.158 108.800 0.035 0.000 2.168 400 G HA2 -0.272 3.689 3.960 0.002 0.000 0.263 400 G HA3 -0.272 3.689 3.960 0.002 0.000 0.263 400 G C -0.014 174.965 174.900 0.132 0.000 0.977 400 G CA 0.222 45.367 45.100 0.075 0.000 0.659 400 G HN 0.589 nan 8.290 nan 0.000 0.533 401 K N -0.845 119.613 120.400 0.097 0.000 2.435 401 K HA 0.734 5.055 4.320 0.002 0.000 0.251 401 K C -0.533 176.045 176.600 -0.037 0.000 0.954 401 K CA -0.928 55.422 56.287 0.105 0.000 0.820 401 K CB 1.994 34.535 32.500 0.069 0.000 1.292 401 K HN 0.067 nan 8.250 nan 0.000 0.436 402 L N 3.151 124.315 121.223 -0.098 0.000 2.319 402 L HA 0.415 4.757 4.340 0.002 0.000 0.281 402 L C -0.572 176.093 176.870 -0.342 0.000 1.005 402 L CA -0.743 53.858 54.840 -0.398 0.000 0.828 402 L CB 1.300 42.872 42.059 -0.811 0.000 1.227 402 L HN 0.436 nan 8.230 nan 0.000 0.415 403 L N 3.261 124.258 121.223 -0.376 0.000 2.375 403 L HA 0.197 4.538 4.340 0.002 0.000 0.276 403 L C 0.546 177.238 176.870 -0.298 0.000 1.162 403 L CA 0.089 54.743 54.840 -0.311 0.000 0.991 403 L CB -0.004 41.818 42.059 -0.396 0.000 1.315 403 L HN 0.512 nan 8.230 nan 0.000 0.431 404 F N 3.096 122.966 119.950 -0.134 0.000 2.146 404 F HA 0.061 4.589 4.527 0.002 0.000 0.298 404 F C 1.473 177.202 175.800 -0.118 0.000 1.096 404 F CA 1.151 59.091 58.000 -0.101 0.000 1.275 404 F CB -0.055 38.907 39.000 -0.062 0.000 1.008 404 F HN 0.541 nan 8.300 nan 0.000 0.480 405 A N -1.579 121.259 122.820 0.029 0.000 2.594 405 A HA 0.522 4.843 4.320 0.002 0.000 0.291 405 A C -2.078 175.370 177.584 -0.228 0.000 1.105 405 A CA -1.167 50.787 52.037 -0.138 0.000 0.694 405 A CB 0.427 19.360 19.000 -0.113 0.000 1.291 405 A HN -0.152 nan 8.150 nan 0.000 0.410 406 P HA -0.118 nan 4.420 nan 0.000 0.219 406 P C 0.523 177.724 177.300 -0.165 0.000 1.146 406 P CA 1.702 64.593 63.100 -0.349 0.000 0.808 406 P CB 0.062 31.427 31.700 -0.559 0.000 0.779 407 N N -1.012 117.619 118.700 -0.114 0.000 2.273 407 N HA 0.134 4.875 4.740 0.002 0.000 0.231 407 N C -0.336 175.187 175.510 0.022 0.000 1.134 407 N CA -0.167 52.902 53.050 0.033 0.000 0.856 407 N CB -0.175 38.413 38.487 0.168 0.000 1.068 407 N HN 0.042 nan 8.380 nan 0.000 0.510 408 L N 0.505 121.728 121.223 -0.000 0.000 2.490 408 L HA 0.452 4.793 4.340 0.002 0.000 0.261 408 L C -1.919 175.004 176.870 0.088 0.000 1.232 408 L CA -0.601 54.268 54.840 0.048 0.000 0.892 408 L CB 1.149 43.242 42.059 0.058 0.000 1.085 408 L HN 0.086 nan 8.230 nan 0.000 0.491 409 L N 3.989 125.242 121.223 0.051 0.000 2.294 409 L HA 0.672 5.013 4.340 0.002 0.000 0.283 409 L C -1.388 175.550 176.870 0.113 0.000 1.015 409 L CA -0.080 54.782 54.840 0.036 0.000 0.831 409 L CB 1.185 43.205 42.059 -0.066 0.000 1.217 409 L HN 0.399 nan 8.230 nan 0.000 0.420 410 L N 3.698 125.061 121.223 0.232 0.000 2.334 410 L HA 0.612 4.953 4.340 0.002 0.000 0.273 410 L C -0.676 176.433 176.870 0.398 0.000 1.013 410 L CA -1.000 54.022 54.840 0.304 0.000 0.816 410 L CB 1.945 44.273 42.059 0.448 0.000 1.278 410 L HN 0.605 nan 8.230 nan 0.000 0.431 411 D N -0.067 120.468 120.400 0.226 0.000 2.494 411 D HA 0.246 4.888 4.640 0.002 0.000 0.259 411 D C 0.803 176.891 176.300 -0.353 0.000 1.109 411 D CA -0.883 53.201 54.000 0.139 0.000 1.040 411 D CB 0.926 41.749 40.800 0.038 0.000 1.175 411 D HN 0.431 nan 8.370 nan 0.000 0.584 412 R N 0.285 120.503 120.500 -0.471 0.000 2.094 412 R HA -0.271 4.071 4.340 0.002 0.000 0.239 412 R C 1.367 177.297 176.300 -0.618 0.000 1.137 412 R CA 2.392 57.973 56.100 -0.865 0.000 0.943 412 R CB -0.611 29.504 30.300 -0.308 0.000 0.850 412 R HN 0.648 nan 8.270 nan 0.000 0.433 413 N N 0.064 118.577 118.700 -0.312 0.000 2.459 413 N HA -0.159 4.583 4.740 0.002 0.000 0.181 413 N C 1.244 176.647 175.510 -0.178 0.000 1.046 413 N CA 1.286 54.214 53.050 -0.203 0.000 0.904 413 N CB -0.234 38.183 38.487 -0.118 0.000 0.964 413 N HN 0.515 nan 8.380 nan 0.000 0.444 414 Q N -0.318 119.365 119.800 -0.195 0.000 2.230 414 Q HA 0.080 4.421 4.340 0.002 0.000 0.202 414 Q C 2.023 177.943 176.000 -0.134 0.000 0.963 414 Q CA 1.113 56.845 55.803 -0.118 0.000 0.866 414 Q CB -0.245 28.467 28.738 -0.042 0.000 0.931 414 Q HN 0.629 nan 8.270 nan 0.000 0.452 415 G N 1.412 110.027 108.800 -0.308 0.000 2.422 415 G HA2 -0.310 3.651 3.960 0.002 0.000 0.218 415 G HA3 -0.310 3.651 3.960 0.002 0.000 0.218 415 G C 1.527 176.361 174.900 -0.110 0.000 1.146 415 G CA 1.148 46.122 45.100 -0.210 0.000 0.769 415 G HN 0.394 nan 8.290 nan 0.000 0.547 416 K N -0.131 120.184 120.400 -0.143 0.000 2.687 416 K HA 0.158 4.479 4.320 0.002 0.000 0.197 416 K C 1.887 178.462 176.600 -0.042 0.000 1.018 416 K CA 1.135 57.375 56.287 -0.080 0.000 1.035 416 K CB -1.460 30.989 32.500 -0.086 0.000 0.834 416 K HN 0.468 nan 8.250 nan 0.000 0.496 417 C N -1.172 118.110 119.300 -0.030 0.000 2.541 417 C HA 0.185 4.646 4.460 0.002 0.000 0.284 417 C C 1.051 176.048 174.990 0.011 0.000 1.341 417 C CA -0.220 58.791 59.018 -0.012 0.000 1.732 417 C CB 0.297 28.027 27.740 -0.016 0.000 2.126 417 C HN 0.433 nan 8.230 nan 0.000 0.505 418 V N 2.134 122.069 119.914 0.035 0.000 2.406 418 V HA 0.473 4.594 4.120 0.002 0.000 0.272 418 V C 0.370 176.532 176.094 0.113 0.000 1.043 418 V CA -0.081 62.266 62.300 0.079 0.000 0.915 418 V CB 0.385 32.279 31.823 0.118 0.000 0.988 418 V HN 0.584 nan 8.190 nan 0.000 0.466 419 E N 3.037 123.305 120.200 0.114 0.000 2.417 419 E HA 0.420 4.771 4.350 0.002 0.000 0.261 419 E C 1.432 178.136 176.600 0.174 0.000 1.000 419 E CA 0.419 56.882 56.400 0.104 0.000 0.919 419 E CB 0.172 29.919 29.700 0.080 0.000 0.955 419 E HN 1.849 nan 8.360 nan 0.000 0.455 420 G N 1.668 110.475 108.800 0.011 0.000 2.241 420 G HA2 -0.372 3.590 3.960 0.002 0.000 0.244 420 G HA3 -0.372 3.590 3.960 0.002 0.000 0.244 420 G C 1.377 176.013 174.900 -0.441 0.000 0.998 420 G CA 1.042 46.028 45.100 -0.189 0.000 0.621 420 G HN 0.986 nan 8.290 nan 0.000 0.519 421 M N 0.943 120.386 119.600 -0.262 0.000 2.296 421 M HA 0.098 4.579 4.480 0.002 0.000 0.265 421 M C 2.405 178.715 176.300 0.016 0.000 1.064 421 M CA 2.199 57.428 55.300 -0.118 0.000 1.109 421 M CB -0.083 32.591 32.600 0.125 0.000 1.396 421 M HN 0.214 nan 8.290 nan 0.000 0.430 422 V N 0.374 120.281 119.914 -0.012 0.000 2.343 422 V HA -0.271 3.850 4.120 0.002 0.000 0.247 422 V C 2.175 178.302 176.094 0.056 0.000 1.051 422 V CA 2.299 64.606 62.300 0.011 0.000 1.036 422 V CB -1.050 30.747 31.823 -0.045 0.000 0.654 422 V HN 0.599 nan 8.190 nan 0.000 0.451 423 E N 0.261 120.461 120.200 0.000 0.000 2.077 423 E HA -0.227 4.124 4.350 0.002 0.000 0.193 423 E C 2.131 178.751 176.600 0.034 0.000 0.989 423 E CA 1.721 58.127 56.400 0.010 0.000 0.800 423 E CB -0.169 29.517 29.700 -0.022 0.000 0.746 423 E HN 0.631 nan 8.360 nan 0.000 0.452 424 I N 0.070 120.646 120.570 0.011 0.000 2.252 424 I HA -0.191 3.980 4.170 0.002 0.000 0.245 424 I C 2.107 178.266 176.117 0.071 0.000 1.102 424 I CA 0.622 61.933 61.300 0.020 0.000 1.385 424 I CB -0.281 37.711 38.000 -0.014 0.000 1.064 424 I HN 0.144 nan 8.210 nan 0.000 0.414 425 F N 2.012 121.957 119.950 -0.008 0.000 2.065 425 F HA -0.328 4.200 4.527 0.001 0.000 0.298 425 F C 2.222 178.012 175.800 -0.015 0.000 1.112 425 F CA 2.043 60.050 58.000 0.011 0.000 1.212 425 F CB -0.316 38.699 39.000 0.025 0.000 0.975 425 F HN 0.112 nan 8.300 nan 0.000 0.476 426 D N -0.325 120.233 120.400 0.264 0.000 2.117 426 D HA -0.203 4.438 4.640 0.002 0.000 0.197 426 D C 2.389 178.719 176.300 0.051 0.000 0.987 426 D CA 1.541 55.631 54.000 0.149 0.000 0.829 426 D CB -0.375 40.479 40.800 0.091 0.000 0.961 426 D HN 0.328 nan 8.370 nan 0.000 0.460 427 M N -0.230 119.390 119.600 0.032 0.000 2.117 427 M HA -0.105 4.376 4.480 0.002 0.000 0.262 427 M C 2.213 178.473 176.300 -0.066 0.000 1.065 427 M CA 0.973 56.272 55.300 -0.002 0.000 1.114 427 M CB -0.142 32.481 32.600 0.038 0.000 1.361 427 M HN -0.002 nan 8.290 nan 0.000 0.408 428 L N -0.135 121.025 121.223 -0.104 0.000 2.056 428 L HA -0.189 4.153 4.340 0.002 0.000 0.207 428 L C 2.334 179.074 176.870 -0.216 0.000 1.078 428 L CA 1.039 55.761 54.840 -0.196 0.000 0.749 428 L CB -0.592 41.295 42.059 -0.287 0.000 0.901 428 L HN 0.289 nan 8.230 nan 0.000 0.433 429 L N -0.405 120.714 121.223 -0.173 0.000 2.042 429 L HA -0.252 4.089 4.340 0.002 0.000 0.210 429 L C 2.863 179.668 176.870 -0.108 0.000 1.076 429 L CA 1.322 56.092 54.840 -0.117 0.000 0.749 429 L CB -0.763 41.296 42.059 0.000 0.000 0.893 429 L HN 0.278 nan 8.230 nan 0.000 0.432 430 A N -0.466 122.297 122.820 -0.095 0.000 1.902 430 A HA -0.194 4.127 4.320 0.002 0.000 0.217 430 A C 2.353 179.839 177.584 -0.162 0.000 1.181 430 A CA 2.284 54.258 52.037 -0.105 0.000 0.623 430 A CB -0.900 18.044 19.000 -0.093 0.000 0.818 430 A HN 0.422 nan 8.150 nan 0.000 0.443 431 T N -0.624 113.799 114.554 -0.220 0.000 2.746 431 T HA -0.133 4.218 4.350 0.002 0.000 0.267 431 T C 2.237 176.677 174.700 -0.434 0.000 1.039 431 T CA 1.651 63.537 62.100 -0.357 0.000 1.142 431 T CB -0.378 68.245 68.868 -0.408 0.000 0.866 431 T HN 0.473 nan 8.240 nan 0.000 0.444 432 S N 0.761 116.275 115.700 -0.310 0.000 2.368 432 S HA -0.115 4.356 4.470 0.002 0.000 0.225 432 S C 2.364 176.905 174.600 -0.099 0.000 1.030 432 S CA 1.389 59.463 58.200 -0.209 0.000 0.999 432 S CB -0.501 62.594 63.200 -0.176 0.000 0.844 432 S HN 0.451 nan 8.310 nan 0.000 0.459 433 S N 0.957 116.600 115.700 -0.095 0.000 2.399 433 S HA -0.071 4.400 4.470 0.002 0.000 0.231 433 S C 1.870 176.459 174.600 -0.019 0.000 1.022 433 S CA 1.318 59.488 58.200 -0.051 0.000 0.983 433 S CB -0.355 62.814 63.200 -0.052 0.000 0.803 433 S HN 0.475 nan 8.310 nan 0.000 0.480 434 R N 1.209 121.687 120.500 -0.036 0.000 2.062 434 R HA 0.043 4.384 4.340 0.002 0.000 0.231 434 R C 1.691 178.104 176.300 0.188 0.000 1.136 434 R CA 1.432 57.549 56.100 0.028 0.000 0.948 434 R CB -1.051 29.232 30.300 -0.028 0.000 0.845 434 R HN 0.269 nan 8.270 nan 0.000 0.430 435 F N 1.108 121.060 119.950 0.003 0.000 2.120 435 F HA -0.159 4.368 4.527 0.001 0.000 0.300 435 F C 2.419 178.219 175.800 -0.001 0.000 1.095 435 F CA 1.724 59.744 58.000 0.033 0.000 1.249 435 F CB -0.921 38.116 39.000 0.063 0.000 0.995 435 F HN 0.166 nan 8.300 nan 0.000 0.480 436 R N -0.086 120.503 120.500 0.149 0.000 2.075 436 R HA -0.187 4.154 4.340 0.002 0.000 0.232 436 R C 2.298 178.613 176.300 0.025 0.000 1.126 436 R CA 1.455 57.574 56.100 0.032 0.000 0.963 436 R CB -0.382 29.904 30.300 -0.023 0.000 0.858 436 R HN 0.256 nan 8.270 nan 0.000 0.435 437 M N 0.158 119.780 119.600 0.035 0.000 2.108 437 M HA -0.152 4.329 4.480 0.002 0.000 0.261 437 M C 1.799 178.120 176.300 0.035 0.000 1.066 437 M CA 1.821 57.135 55.300 0.025 0.000 1.107 437 M CB 0.063 32.676 32.600 0.021 0.000 1.356 437 M HN 0.196 nan 8.290 nan 0.000 0.406 438 M N -0.138 119.501 119.600 0.065 0.000 2.619 438 M HA -0.017 4.464 4.480 0.002 0.000 0.251 438 M C 0.374 176.697 176.300 0.038 0.000 1.106 438 M CA 0.162 55.496 55.300 0.057 0.000 1.086 438 M CB -0.511 32.140 32.600 0.086 0.000 1.465 438 M HN 0.358 nan 8.290 nan 0.000 0.506 439 N N 2.262 120.982 118.700 0.034 0.000 2.669 439 N HA -0.175 4.566 4.740 0.002 0.000 0.266 439 N C -0.858 174.673 175.510 0.035 0.000 1.024 439 N CA 0.191 53.254 53.050 0.021 0.000 0.766 439 N CB -0.906 37.585 38.487 0.007 0.000 0.898 439 N HN 0.264 nan 8.380 nan 0.000 0.548 440 L N 1.068 122.317 121.223 0.044 0.000 2.540 440 L HA 0.055 4.397 4.340 0.002 0.000 0.276 440 L C 0.552 177.532 176.870 0.183 0.000 1.212 440 L CA 0.779 55.638 54.840 0.032 0.000 0.893 440 L CB 0.525 42.500 42.059 -0.140 0.000 1.138 440 L HN 0.238 nan 8.230 nan 0.000 0.491 441 Q N 3.379 123.250 119.800 0.119 0.000 2.214 441 Q HA 0.301 4.642 4.340 0.002 0.000 0.251 441 Q C 1.040 177.078 176.000 0.063 0.000 0.936 441 Q CA 0.295 56.191 55.803 0.156 0.000 0.894 441 Q CB 1.341 30.118 28.738 0.065 0.000 1.252 441 Q HN 0.879 nan 8.270 nan 0.000 0.448 442 G N 1.444 110.293 108.800 0.081 0.000 2.442 442 G HA2 -0.299 3.662 3.960 0.002 0.000 0.219 442 G HA3 -0.299 3.662 3.960 0.002 0.000 0.219 442 G C 0.957 175.772 174.900 -0.142 0.000 1.141 442 G CA 0.918 45.883 45.100 -0.224 0.000 0.763 442 G HN 0.551 nan 8.290 nan 0.000 0.554 443 E N 0.556 120.727 120.200 -0.048 0.000 2.150 443 E HA -0.018 4.333 4.350 0.002 0.000 0.193 443 E C 2.444 179.005 176.600 -0.065 0.000 0.985 443 E CA 1.129 57.506 56.400 -0.038 0.000 0.814 443 E CB -0.100 29.599 29.700 -0.001 0.000 0.752 443 E HN 0.625 nan 8.360 nan 0.000 0.466 444 E N -0.229 119.929 120.200 -0.070 0.000 2.072 444 E HA -0.138 4.214 4.350 0.002 0.000 0.190 444 E C 1.818 178.333 176.600 -0.141 0.000 0.982 444 E CA 0.697 57.047 56.400 -0.084 0.000 0.803 444 E CB -0.238 29.420 29.700 -0.070 0.000 0.755 444 E HN 0.237 nan 8.360 nan 0.000 0.453 445 F N 2.402 122.125 119.950 -0.378 0.000 2.065 445 F HA -0.276 4.252 4.527 0.001 0.000 0.298 445 F C 2.253 177.857 175.800 -0.328 0.000 1.112 445 F CA 1.843 59.550 58.000 -0.489 0.000 1.212 445 F CB -0.647 37.731 39.000 -1.036 0.000 0.975 445 F HN -0.077 nan 8.300 nan 0.000 0.476 446 V N -1.238 118.313 119.914 -0.605 0.000 2.407 446 V HA -0.273 3.848 4.120 0.002 0.000 0.248 446 V C 2.424 178.342 176.094 -0.293 0.000 1.055 446 V CA 1.726 63.705 62.300 -0.536 0.000 1.049 446 V CB -2.002 29.698 31.823 -0.205 0.000 0.662 446 V HN 0.571 nan 8.190 nan 0.000 0.455 447 C N 0.308 119.490 119.300 -0.197 0.000 2.413 447 C HA -0.059 4.402 4.460 0.002 0.000 0.276 447 C C 2.783 177.705 174.990 -0.113 0.000 1.236 447 C CA 1.454 60.405 59.018 -0.112 0.000 1.735 447 C CB -1.308 26.390 27.740 -0.069 0.000 2.031 447 C HN 0.618 nan 8.230 nan 0.000 0.474 448 L N 0.535 121.663 121.223 -0.159 0.000 2.046 448 L HA -0.177 4.164 4.340 0.002 0.000 0.208 448 L C 2.654 179.463 176.870 -0.103 0.000 1.077 448 L CA 1.619 56.401 54.840 -0.097 0.000 0.747 448 L CB -0.673 41.348 42.059 -0.063 0.000 0.896 448 L HN 0.391 nan 8.230 nan 0.000 0.432 449 K N -0.205 120.041 120.400 -0.257 0.000 2.063 449 K HA -0.165 4.156 4.320 0.002 0.000 0.208 449 K C 2.238 178.888 176.600 0.083 0.000 1.048 449 K CA 1.702 57.871 56.287 -0.196 0.000 0.928 449 K CB 0.037 32.218 32.500 -0.532 0.000 0.713 449 K HN 0.113 nan 8.250 nan 0.000 0.442 450 S N 0.773 116.529 115.700 0.095 0.000 2.383 450 S HA -0.079 4.392 4.470 0.002 0.000 0.227 450 S C 1.825 176.452 174.600 0.045 0.000 1.026 450 S CA 1.165 59.423 58.200 0.095 0.000 0.981 450 S CB -0.207 62.994 63.200 0.003 0.000 0.818 450 S HN 0.258 nan 8.310 nan 0.000 0.472 451 I N 1.338 121.923 120.570 0.025 0.000 2.208 451 I HA -0.212 3.959 4.170 0.002 0.000 0.245 451 I C 2.026 178.174 176.117 0.051 0.000 1.097 451 I CA 1.203 62.523 61.300 0.033 0.000 1.363 451 I CB -0.389 37.627 38.000 0.027 0.000 1.051 451 I HN 0.255 nan 8.210 nan 0.000 0.413 452 I N 0.045 120.648 120.570 0.055 0.000 2.163 452 I HA -0.326 3.845 4.170 0.002 0.000 0.243 452 I C 2.544 178.710 176.117 0.080 0.000 1.085 452 I CA 1.313 62.649 61.300 0.059 0.000 1.347 452 I CB -0.326 37.703 38.000 0.048 0.000 1.044 452 I HN 0.243 nan 8.210 nan 0.000 0.408 453 L N 0.646 121.945 121.223 0.126 0.000 2.013 453 L HA -0.226 4.115 4.340 0.002 0.000 0.212 453 L C 2.235 179.176 176.870 0.118 0.000 1.073 453 L CA 2.007 56.925 54.840 0.131 0.000 0.753 453 L CB -0.401 41.705 42.059 0.077 0.000 0.890 453 L HN 0.147 nan 8.230 nan 0.000 0.432 454 L N -0.956 120.325 121.223 0.097 0.000 2.270 454 L HA -0.054 4.288 4.340 0.002 0.000 0.210 454 L C 2.059 178.975 176.870 0.077 0.000 1.104 454 L CA 1.031 55.935 54.840 0.107 0.000 0.804 454 L CB -0.419 41.685 42.059 0.074 0.000 0.937 454 L HN 0.387 nan 8.230 nan 0.000 0.450 455 N N -0.992 117.745 118.700 0.061 0.000 2.405 455 N HA -0.076 4.665 4.740 0.002 0.000 0.175 455 N C 1.713 177.240 175.510 0.028 0.000 1.051 455 N CA 0.676 53.758 53.050 0.053 0.000 0.899 455 N CB 0.302 38.825 38.487 0.060 0.000 1.000 455 N HN -0.038 nan 8.380 nan 0.000 0.451 456 S N -1.555 114.152 115.700 0.011 0.000 2.470 456 S HA 0.149 4.620 4.470 0.002 0.000 0.225 456 S C 1.585 176.139 174.600 -0.076 0.000 1.006 456 S CA 0.738 58.925 58.200 -0.021 0.000 0.934 456 S CB 0.083 63.271 63.200 -0.019 0.000 0.778 456 S HN 0.558 nan 8.310 nan 0.000 0.517 457 G N 1.234 109.960 108.800 -0.124 0.000 2.656 457 G HA2 0.016 3.977 3.960 0.002 0.000 0.211 457 G HA3 0.016 3.977 3.960 0.002 0.000 0.211 457 G C 1.518 176.220 174.900 -0.330 0.000 1.137 457 G CA 0.517 45.456 45.100 -0.268 0.000 0.802 457 G HN 0.441 nan 8.290 nan 0.000 0.527 458 V N -1.459 118.339 119.914 -0.193 0.000 2.370 458 V HA -0.282 3.840 4.120 0.002 0.000 0.252 458 V C 2.720 178.826 176.094 0.021 0.000 1.068 458 V CA 2.635 64.896 62.300 -0.065 0.000 1.061 458 V CB -1.871 29.998 31.823 0.076 0.000 0.656 458 V HN 0.518 nan 8.190 nan 0.000 0.455 459 Y N 1.029 121.341 120.300 0.019 0.000 2.457 459 Y HA 0.155 4.706 4.550 0.002 0.000 0.292 459 Y C 2.542 178.476 175.900 0.057 0.000 1.125 459 Y CA 1.431 59.574 58.100 0.072 0.000 1.254 459 Y CB -0.865 37.633 38.460 0.064 0.000 1.012 459 Y HN 0.603 nan 8.280 nan 0.000 0.555 460 T N -2.728 111.829 114.554 0.006 0.000 3.242 460 T HA 0.410 4.761 4.350 0.002 0.000 0.253 460 T C -0.286 174.414 174.700 -0.000 0.000 0.946 460 T CA -0.504 61.628 62.100 0.054 0.000 0.944 460 T CB -1.613 67.312 68.868 0.095 0.000 1.122 460 T HN 0.172 nan 8.240 nan 0.000 0.546 464 S N 0.446 116.132 115.700 -0.022 0.000 2.399 464 S HA 0.539 5.010 4.470 0.002 0.000 0.198 464 S C 0.169 174.741 174.600 -0.048 0.000 1.294 464 S CA 0.349 58.533 58.200 -0.028 0.000 1.237 464 S CB -0.519 62.683 63.200 0.004 0.000 1.286 464 S HN 1.648 nan 8.310 nan 0.000 0.404 465 T N -0.385 114.122 114.554 -0.079 0.000 2.868 465 T HA 0.422 4.773 4.350 0.002 0.000 0.292 465 T C 1.200 175.849 174.700 -0.085 0.000 1.028 465 T CA -0.744 61.307 62.100 -0.081 0.000 1.059 465 T CB 0.765 69.572 68.868 -0.102 0.000 0.991 465 T HN 0.214 nan 8.240 nan 0.000 0.531 466 L N 0.963 122.145 121.223 -0.068 0.000 2.081 466 L HA -0.055 4.287 4.340 0.002 0.000 0.212 466 L C 2.587 179.406 176.870 -0.084 0.000 1.080 466 L CA 1.926 56.728 54.840 -0.063 0.000 0.754 466 L CB -0.990 41.039 42.059 -0.050 0.000 0.893 466 L HN 0.912 nan 8.230 nan 0.000 0.433 467 K N -1.306 119.032 120.400 -0.104 0.000 2.009 467 K HA -0.212 4.110 4.320 0.002 0.000 0.210 467 K C 2.334 178.829 176.600 -0.176 0.000 1.049 467 K CA 1.761 57.969 56.287 -0.132 0.000 0.929 467 K CB -0.378 32.037 32.500 -0.142 0.000 0.714 467 K HN 0.390 nan 8.250 nan 0.000 0.440 468 S N 0.586 116.161 115.700 -0.208 0.000 2.382 468 S HA -0.081 4.390 4.470 0.002 0.000 0.228 468 S C 1.935 176.400 174.600 -0.226 0.000 1.027 468 S CA 1.005 59.027 58.200 -0.296 0.000 0.991 468 S CB -0.188 62.839 63.200 -0.288 0.000 0.823 468 S HN 0.296 nan 8.310 nan 0.000 0.469 469 L N 0.850 121.997 121.223 -0.127 0.000 2.056 469 L HA -0.091 4.251 4.340 0.002 0.000 0.207 469 L C 2.597 179.435 176.870 -0.053 0.000 1.078 469 L CA 1.522 56.323 54.840 -0.064 0.000 0.749 469 L CB -0.561 41.477 42.059 -0.035 0.000 0.901 469 L HN 0.330 nan 8.230 nan 0.000 0.433 470 E N -0.258 119.900 120.200 -0.070 0.000 2.085 470 E HA -0.217 4.134 4.350 0.002 0.000 0.194 470 E C 2.166 178.733 176.600 -0.055 0.000 0.994 470 E CA 1.055 57.423 56.400 -0.053 0.000 0.801 470 E CB -0.013 29.645 29.700 -0.070 0.000 0.743 470 E HN 0.413 nan 8.360 nan 0.000 0.453 471 E N 0.383 120.508 120.200 -0.125 0.000 2.085 471 E HA -0.228 4.123 4.350 0.002 0.000 0.194 471 E C 2.354 178.909 176.600 -0.076 0.000 0.994 471 E CA 1.692 58.005 56.400 -0.144 0.000 0.801 471 E CB -0.283 29.236 29.700 -0.301 0.000 0.743 471 E HN 0.295 nan 8.360 nan 0.000 0.453 472 K N 1.473 121.816 120.400 -0.096 0.000 2.097 472 K HA -0.179 4.142 4.320 0.002 0.000 0.205 472 K C 1.702 178.301 176.600 -0.002 0.000 1.050 472 K CA 1.862 58.124 56.287 -0.042 0.000 0.938 472 K CB -0.905 31.617 32.500 0.038 0.000 0.718 472 K HN 0.163 nan 8.250 nan 0.000 0.442 473 D N -0.667 119.778 120.400 0.076 0.000 2.117 473 D HA -0.222 4.419 4.640 0.002 0.000 0.197 473 D C 1.899 178.266 176.300 0.113 0.000 0.987 473 D CA 1.319 55.396 54.000 0.129 0.000 0.829 473 D CB -0.171 40.684 40.800 0.090 0.000 0.961 473 D HN 0.668 nan 8.370 nan 0.000 0.460 474 H N 0.103 119.167 119.070 -0.009 0.000 2.321 474 H HA -0.091 4.467 4.556 0.002 0.000 0.300 474 H C 2.283 177.603 175.328 -0.013 0.000 1.087 474 H CA 1.433 57.473 56.048 -0.014 0.000 1.319 474 H CB -0.141 29.597 29.762 -0.040 0.000 1.379 474 H HN 0.245 nan 8.280 nan 0.000 0.501 475 I N 0.145 120.698 120.570 -0.028 0.000 2.264 475 I HA -0.300 3.872 4.170 0.002 0.000 0.248 475 I C 2.209 178.253 176.117 -0.121 0.000 1.111 475 I CA 1.525 62.765 61.300 -0.101 0.000 1.382 475 I CB -0.383 37.566 38.000 -0.086 0.000 1.060 475 I HN 0.356 nan 8.210 nan 0.000 0.418 476 H N -0.197 118.879 119.070 0.010 0.000 2.462 476 H HA -0.003 4.554 4.556 0.002 0.000 0.292 476 H C 2.382 177.692 175.328 -0.031 0.000 1.049 476 H CA 0.675 56.726 56.048 0.004 0.000 1.334 476 H CB 0.138 29.913 29.762 0.023 0.000 1.404 476 H HN 0.193 nan 8.280 nan 0.000 0.544 477 R N 0.048 120.571 120.500 0.038 0.000 2.075 477 R HA -0.086 4.255 4.340 0.002 0.000 0.232 477 R C 2.220 178.474 176.300 -0.077 0.000 1.126 477 R CA 1.260 57.343 56.100 -0.028 0.000 0.963 477 R CB -0.189 30.074 30.300 -0.061 0.000 0.858 477 R HN 0.142 nan 8.270 nan 0.000 0.435 478 V N 1.621 121.439 119.914 -0.160 0.000 2.358 478 V HA -0.219 3.902 4.120 0.002 0.000 0.246 478 V C 2.336 178.399 176.094 -0.053 0.000 1.047 478 V CA 1.592 63.809 62.300 -0.138 0.000 1.035 478 V CB -0.475 31.235 31.823 -0.189 0.000 0.658 478 V HN 0.263 nan 8.190 nan 0.000 0.452 479 L N -0.086 121.128 121.223 -0.015 0.000 2.042 479 L HA -0.213 4.128 4.340 0.002 0.000 0.210 479 L C 2.404 179.291 176.870 0.028 0.000 1.076 479 L CA 1.636 56.492 54.840 0.026 0.000 0.749 479 L CB -0.768 41.338 42.059 0.079 0.000 0.893 479 L HN 0.332 nan 8.230 nan 0.000 0.432 480 D N -0.117 120.301 120.400 0.030 0.000 2.149 480 D HA -0.170 4.471 4.640 0.002 0.000 0.198 480 D C 2.227 178.531 176.300 0.006 0.000 0.990 480 D CA 0.999 55.012 54.000 0.021 0.000 0.839 480 D CB -0.071 40.740 40.800 0.019 0.000 0.948 480 D HN 0.148 nan 8.370 nan 0.000 0.460 481 K N 0.282 120.675 120.400 -0.011 0.000 2.097 481 K HA -0.029 4.292 4.320 0.002 0.000 0.205 481 K C 2.293 178.885 176.600 -0.014 0.000 1.050 481 K CA 0.390 56.666 56.287 -0.019 0.000 0.938 481 K CB -0.181 32.297 32.500 -0.037 0.000 0.718 481 K HN 0.271 nan 8.250 nan 0.000 0.442 482 I N 0.585 121.149 120.570 -0.011 0.000 2.252 482 I HA -0.227 3.944 4.170 0.002 0.000 0.245 482 I C 2.203 178.324 176.117 0.008 0.000 1.102 482 I CA 1.093 62.389 61.300 -0.007 0.000 1.385 482 I CB -0.576 37.418 38.000 -0.010 0.000 1.064 482 I HN 0.076 nan 8.210 nan 0.000 0.414 483 T N 0.441 115.006 114.554 0.018 0.000 2.635 483 T HA -0.228 4.123 4.350 0.002 0.000 0.267 483 T C 1.534 176.256 174.700 0.037 0.000 1.040 483 T CA 1.926 64.045 62.100 0.031 0.000 1.156 483 T CB -0.433 68.457 68.868 0.036 0.000 0.863 483 T HN 0.312 nan 8.240 nan 0.000 0.430 484 D N 0.842 121.260 120.400 0.031 0.000 2.133 484 D HA -0.111 4.530 4.640 0.002 0.000 0.192 484 D C 2.343 178.674 176.300 0.052 0.000 1.001 484 D CA 1.618 55.640 54.000 0.037 0.000 0.844 484 D CB -0.770 40.038 40.800 0.013 0.000 0.944 484 D HN 0.381 nan 8.370 nan 0.000 0.447 485 T N 0.928 115.499 114.554 0.029 0.000 2.708 485 T HA -0.069 4.282 4.350 0.002 0.000 0.266 485 T C 2.273 177.018 174.700 0.075 0.000 1.037 485 T CA 0.459 62.582 62.100 0.039 0.000 1.146 485 T CB -0.355 68.513 68.868 0.002 0.000 0.865 485 T HN 0.116 nan 8.240 nan 0.000 0.435 486 L N 0.525 121.774 121.223 0.043 0.000 1.989 486 L HA -0.120 4.221 4.340 0.002 0.000 0.211 486 L C 2.550 179.445 176.870 0.041 0.000 1.071 486 L CA 1.104 55.964 54.840 0.033 0.000 0.749 486 L CB -0.548 41.524 42.059 0.022 0.000 0.890 486 L HN 0.238 nan 8.230 nan 0.000 0.431 487 I N -0.740 119.862 120.570 0.053 0.000 2.208 487 I HA -0.354 3.818 4.170 0.002 0.000 0.245 487 I C 2.560 178.702 176.117 0.042 0.000 1.097 487 I CA 1.653 62.977 61.300 0.040 0.000 1.363 487 I CB -1.453 36.581 38.000 0.057 0.000 1.051 487 I HN 0.469 nan 8.210 nan 0.000 0.413 488 H N 1.349 120.413 119.070 -0.010 0.000 2.352 488 H HA -0.144 4.413 4.556 0.002 0.000 0.299 488 H C 2.372 177.691 175.328 -0.014 0.000 1.097 488 H CA 1.502 57.544 56.048 -0.011 0.000 1.311 488 H CB 0.049 29.807 29.762 -0.007 0.000 1.377 488 H HN 0.241 nan 8.280 nan 0.000 0.504 489 L N 0.066 121.303 121.223 0.023 0.000 1.989 489 L HA -0.246 4.095 4.340 0.002 0.000 0.211 489 L C 3.066 179.885 176.870 -0.085 0.000 1.071 489 L CA 1.540 56.361 54.840 -0.031 0.000 0.749 489 L CB -0.367 41.705 42.059 0.020 0.000 0.890 489 L HN 0.285 nan 8.230 nan 0.000 0.431 490 M N -0.843 118.722 119.600 -0.059 0.000 2.108 490 M HA -0.208 4.273 4.480 0.002 0.000 0.261 490 M C 2.475 178.719 176.300 -0.093 0.000 1.066 490 M CA 1.904 57.166 55.300 -0.063 0.000 1.107 490 M CB -0.535 32.036 32.600 -0.049 0.000 1.356 490 M HN 0.333 nan 8.290 nan 0.000 0.406 491 A N 0.345 123.092 122.820 -0.122 0.000 1.877 491 A HA -0.215 4.106 4.320 0.002 0.000 0.216 491 A C 2.141 179.627 177.584 -0.163 0.000 1.186 491 A CA 2.017 53.971 52.037 -0.137 0.000 0.620 491 A CB -0.697 18.219 19.000 -0.140 0.000 0.822 491 A HN 0.458 nan 8.150 nan 0.000 0.443 492 K N -0.372 119.877 120.400 -0.252 0.000 2.209 492 K HA -0.039 4.282 4.320 0.002 0.000 0.204 492 K C 1.639 178.169 176.600 -0.116 0.000 1.048 492 K CA 1.065 57.218 56.287 -0.223 0.000 0.940 492 K CB -0.239 32.072 32.500 -0.314 0.000 0.729 492 K HN 0.400 nan 8.250 nan 0.000 0.451 493 A N -0.126 122.638 122.820 -0.094 0.000 2.251 493 A HA 0.223 4.544 4.320 0.002 0.000 0.209 493 A C 1.188 178.742 177.584 -0.050 0.000 1.187 493 A CA 0.665 52.668 52.037 -0.057 0.000 0.823 493 A CB -0.212 18.762 19.000 -0.043 0.000 0.846 493 A HN 0.491 nan 8.150 nan 0.000 0.486 494 G N -1.475 107.289 108.800 -0.060 0.000 2.132 494 G HA2 -0.167 3.794 3.960 0.002 0.000 0.234 494 G HA3 -0.167 3.794 3.960 0.002 0.000 0.234 494 G C -0.134 174.738 174.900 -0.045 0.000 0.989 494 G CA 0.171 45.241 45.100 -0.049 0.000 0.676 494 G HN 0.316 nan 8.290 nan 0.000 0.522 495 L N 1.746 122.937 121.223 -0.053 0.000 2.436 495 L HA 0.567 4.908 4.340 0.002 0.000 0.265 495 L C 1.720 178.553 176.870 -0.062 0.000 1.168 495 L CA 0.528 55.337 54.840 -0.051 0.000 0.815 495 L CB 0.566 42.593 42.059 -0.054 0.000 1.109 495 L HN 0.446 nan 8.230 nan 0.000 0.462 496 T N -1.093 113.428 114.554 -0.056 0.000 2.766 496 T HA 0.198 4.549 4.350 0.002 0.000 0.295 496 T C 1.427 176.063 174.700 -0.108 0.000 1.024 496 T CA -0.453 61.609 62.100 -0.062 0.000 1.018 496 T CB 0.344 69.188 68.868 -0.040 0.000 1.002 496 T HN 0.445 nan 8.240 nan 0.000 0.532 497 L N 0.345 121.494 121.223 -0.124 0.000 2.046 497 L HA -0.141 4.200 4.340 0.002 0.000 0.208 497 L C 3.267 179.945 176.870 -0.319 0.000 1.077 497 L CA 1.861 56.549 54.840 -0.253 0.000 0.747 497 L CB -0.570 41.400 42.059 -0.149 0.000 0.896 497 L HN 0.891 nan 8.230 nan 0.000 0.432 498 Q N -0.272 119.476 119.800 -0.087 0.000 2.061 498 Q HA -0.300 4.041 4.340 0.002 0.000 0.204 498 Q C 2.199 178.191 176.000 -0.012 0.000 0.984 498 Q CA 1.954 57.767 55.803 0.016 0.000 0.846 498 Q CB -0.062 28.696 28.738 0.035 0.000 0.902 498 Q HN 0.500 nan 8.270 nan 0.000 0.421 499 Q N -0.242 119.533 119.800 -0.041 0.000 2.096 499 Q HA -0.239 4.102 4.340 0.002 0.000 0.204 499 Q C 2.201 178.173 176.000 -0.047 0.000 0.982 499 Q CA 1.891 57.676 55.803 -0.031 0.000 0.850 499 Q CB 0.016 28.733 28.738 -0.034 0.000 0.901 499 Q HN 0.502 nan 8.270 nan 0.000 0.422 500 Q N -0.621 119.106 119.800 -0.121 0.000 2.020 500 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 500 Q C 1.822 177.783 176.000 -0.065 0.000 0.982 500 Q CA 1.741 57.463 55.803 -0.135 0.000 0.838 500 Q CB -0.208 28.386 28.738 -0.240 0.000 0.899 500 Q HN 0.603 nan 8.270 nan 0.000 0.423 501 H N -0.000 119.075 119.070 0.009 0.000 2.352 501 H HA -0.148 4.409 4.556 0.001 0.000 0.299 501 H C 2.232 177.569 175.328 0.014 0.000 1.097 501 H CA 1.240 57.295 56.048 0.012 0.000 1.311 501 H CB 0.122 29.890 29.762 0.010 0.000 1.377 501 H HN 0.290 nan 8.280 nan 0.000 0.504 502 Q N 0.250 120.123 119.800 0.121 0.000 2.046 502 Q HA -0.142 4.199 4.340 0.002 0.000 0.200 502 Q C 2.423 178.459 176.000 0.059 0.000 0.975 502 Q CA 1.031 56.880 55.803 0.076 0.000 0.836 502 Q CB 0.003 28.772 28.738 0.052 0.000 0.896 502 Q HN 0.364 nan 8.270 nan 0.000 0.428 503 R N 0.418 120.944 120.500 0.042 0.000 2.075 503 R HA -0.153 4.188 4.340 0.002 0.000 0.232 503 R C 2.264 178.591 176.300 0.046 0.000 1.126 503 R CA 0.856 56.977 56.100 0.035 0.000 0.963 503 R CB -0.233 30.076 30.300 0.015 0.000 0.858 503 R HN 0.200 nan 8.270 nan 0.000 0.435 504 L N 0.814 122.068 121.223 0.053 0.000 2.013 504 L HA -0.151 4.190 4.340 0.002 0.000 0.212 504 L C 2.252 179.162 176.870 0.065 0.000 1.073 504 L CA 2.327 57.203 54.840 0.061 0.000 0.753 504 L CB -0.786 41.322 42.059 0.083 0.000 0.890 504 L HN 0.250 nan 8.230 nan 0.000 0.432 505 A N -1.189 121.674 122.820 0.071 0.000 1.883 505 A HA -0.289 4.032 4.320 0.002 0.000 0.217 505 A C 2.199 179.825 177.584 0.069 0.000 1.186 505 A CA 1.958 54.034 52.037 0.064 0.000 0.624 505 A CB -0.696 18.340 19.000 0.059 0.000 0.822 505 A HN 0.669 nan 8.150 nan 0.000 0.444 506 Q N -0.512 119.330 119.800 0.069 0.000 2.096 506 Q HA -0.130 4.212 4.340 0.002 0.000 0.204 506 Q C 2.081 178.143 176.000 0.104 0.000 0.982 506 Q CA 1.695 57.545 55.803 0.079 0.000 0.850 506 Q CB -0.334 28.446 28.738 0.070 0.000 0.901 506 Q HN 0.696 nan 8.270 nan 0.000 0.422 507 L N -0.102 121.180 121.223 0.097 0.000 2.109 507 L HA -0.144 4.197 4.340 0.002 0.000 0.207 507 L C 2.170 179.117 176.870 0.128 0.000 1.086 507 L CA 0.704 55.615 54.840 0.119 0.000 0.760 507 L CB -0.266 41.830 42.059 0.062 0.000 0.910 507 L HN 0.254 nan 8.230 nan 0.000 0.437 508 L N -0.603 120.677 121.223 0.095 0.000 2.156 508 L HA -0.180 4.161 4.340 0.002 0.000 0.208 508 L C 2.434 179.361 176.870 0.095 0.000 1.095 508 L CA 0.872 55.764 54.840 0.086 0.000 0.770 508 L CB -0.355 41.743 42.059 0.064 0.000 0.914 508 L HN 0.280 nan 8.230 nan 0.000 0.439 509 L N -0.307 120.978 121.223 0.102 0.000 2.131 509 L HA -0.211 4.130 4.340 0.002 0.000 0.210 509 L C 2.429 179.406 176.870 0.178 0.000 1.092 509 L CA 1.193 56.102 54.840 0.115 0.000 0.759 509 L CB -0.328 41.799 42.059 0.113 0.000 0.903 509 L HN 0.253 nan 8.230 nan 0.000 0.435 510 I N -0.371 120.315 120.570 0.194 0.000 2.361 510 I HA -0.298 3.873 4.170 0.002 0.000 0.251 510 I C 2.365 178.596 176.117 0.190 0.000 1.133 510 I CA 1.017 62.449 61.300 0.221 0.000 1.413 510 I CB -0.192 37.966 38.000 0.263 0.000 1.073 510 I HN 0.245 nan 8.210 nan 0.000 0.424 511 L N -0.198 121.117 121.223 0.153 0.000 2.079 511 L HA -0.242 4.100 4.340 0.002 0.000 0.210 511 L C 2.679 179.590 176.870 0.067 0.000 1.081 511 L CA 1.246 56.150 54.840 0.107 0.000 0.752 511 L CB -0.711 41.399 42.059 0.085 0.000 0.896 511 L HN 0.214 nan 8.230 nan 0.000 0.433 512 S N -1.403 114.321 115.700 0.040 0.000 2.370 512 S HA -0.192 4.279 4.470 0.002 0.000 0.226 512 S C 1.846 176.382 174.600 -0.107 0.000 1.033 512 S CA 1.015 59.182 58.200 -0.055 0.000 1.011 512 S CB -0.337 62.784 63.200 -0.131 0.000 0.852 512 S HN 0.479 nan 8.310 nan 0.000 0.457 513 H N 0.187 119.270 119.070 0.023 0.000 2.428 513 H HA 0.113 4.670 4.556 0.001 0.000 0.296 513 H C 2.114 177.469 175.328 0.045 0.000 1.062 513 H CA 1.037 57.100 56.048 0.025 0.000 1.350 513 H CB -0.203 29.547 29.762 -0.019 0.000 1.403 513 H HN 0.379 nan 8.280 nan 0.000 0.533 514 I N 0.657 121.297 120.570 0.116 0.000 2.226 514 I HA -0.245 3.926 4.170 0.002 0.000 0.245 514 I C 2.812 178.944 176.117 0.025 0.000 1.100 514 I CA 0.924 62.254 61.300 0.051 0.000 1.374 514 I CB -0.079 37.948 38.000 0.044 0.000 1.057 514 I HN 0.040 nan 8.210 nan 0.000 0.413 515 R N 0.559 121.076 120.500 0.029 0.000 2.073 515 R HA -0.260 4.081 4.340 0.002 0.000 0.234 515 R C 2.363 178.672 176.300 0.016 0.000 1.134 515 R CA 1.920 58.024 56.100 0.006 0.000 0.952 515 R CB -0.744 29.560 30.300 0.007 0.000 0.850 515 R HN 0.396 nan 8.270 nan 0.000 0.433 516 H N -0.399 118.640 119.070 -0.052 0.000 2.319 516 H HA -0.076 4.482 4.556 0.003 0.000 0.299 516 H C 1.846 177.159 175.328 -0.024 0.000 1.092 516 H CA 2.678 58.700 56.048 -0.043 0.000 1.302 516 H CB -0.096 29.631 29.762 -0.058 0.000 1.373 516 H HN 0.205 nan 8.280 nan 0.000 0.497 517 M N -1.057 118.552 119.600 0.014 0.000 2.117 517 M HA -0.174 4.307 4.480 0.002 0.000 0.262 517 M C 2.657 178.900 176.300 -0.096 0.000 1.065 517 M CA 1.613 56.885 55.300 -0.047 0.000 1.114 517 M CB -0.206 32.391 32.600 -0.004 0.000 1.361 517 M HN 0.305 nan 8.290 nan 0.000 0.408 518 S N 0.723 116.364 115.700 -0.100 0.000 2.368 518 S HA -0.153 4.318 4.470 0.002 0.000 0.225 518 S C 1.644 176.171 174.600 -0.123 0.000 1.030 518 S CA 1.612 59.725 58.200 -0.145 0.000 0.999 518 S CB -0.294 62.805 63.200 -0.167 0.000 0.844 518 S HN 0.438 nan 8.310 nan 0.000 0.459 519 N N 1.567 120.199 118.700 -0.113 0.000 2.120 519 N HA -0.047 4.694 4.740 0.002 0.000 0.188 519 N C 1.676 177.134 175.510 -0.087 0.000 1.024 519 N CA 1.133 54.127 53.050 -0.093 0.000 0.852 519 N CB -0.352 38.070 38.487 -0.110 0.000 1.003 519 N HN 0.387 nan 8.380 nan 0.000 0.424 520 K N 0.511 120.819 120.400 -0.154 0.000 2.097 520 K HA 0.029 4.350 4.320 0.002 0.000 0.205 520 K C 2.099 178.695 176.600 -0.008 0.000 1.050 520 K CA 0.932 57.156 56.287 -0.105 0.000 0.938 520 K CB -1.016 31.386 32.500 -0.162 0.000 0.718 520 K HN 0.256 nan 8.250 nan 0.000 0.442 521 G N 1.835 110.623 108.800 -0.019 0.000 2.446 521 G HA2 -0.254 3.707 3.960 0.002 0.000 0.217 521 G HA3 -0.254 3.707 3.960 0.002 0.000 0.217 521 G C 1.555 176.502 174.900 0.079 0.000 1.168 521 G CA 0.917 46.036 45.100 0.033 0.000 0.771 521 G HN 0.114 nan 8.290 nan 0.000 0.551 522 M N 0.556 120.197 119.600 0.068 0.000 2.086 522 M HA -0.038 4.443 4.480 0.002 0.000 0.261 522 M C 2.376 178.858 176.300 0.302 0.000 1.067 522 M CA 1.238 56.671 55.300 0.221 0.000 1.116 522 M CB -1.289 31.457 32.600 0.242 0.000 1.348 522 M HN 0.390 nan 8.290 nan 0.000 0.407 523 E N -0.815 119.497 120.200 0.187 0.000 2.058 523 E HA -0.249 4.102 4.350 0.002 0.000 0.194 523 E C 2.099 178.815 176.600 0.194 0.000 0.997 523 E CA 1.303 57.805 56.400 0.171 0.000 0.801 523 E CB -0.419 29.338 29.700 0.095 0.000 0.746 523 E HN 0.613 nan 8.360 nan 0.000 0.450 524 H N 0.652 119.758 119.070 0.059 0.000 2.321 524 H HA -0.100 4.458 4.556 0.002 0.000 0.300 524 H C 2.251 177.597 175.328 0.030 0.000 1.087 524 H CA 1.225 57.296 56.048 0.039 0.000 1.319 524 H CB 0.063 29.840 29.762 0.024 0.000 1.379 524 H HN 0.104 nan 8.280 nan 0.000 0.501 525 L N -0.203 120.998 121.223 -0.036 0.000 2.093 525 L HA -0.196 4.145 4.340 0.002 0.000 0.208 525 L C 1.976 178.716 176.870 -0.216 0.000 1.085 525 L CA 0.933 55.660 54.840 -0.188 0.000 0.755 525 L CB -0.407 41.547 42.059 -0.175 0.000 0.904 525 L HN 0.300 nan 8.230 nan 0.000 0.435 526 Y N -0.498 119.819 120.300 0.028 0.000 2.578 526 Y HA -0.088 4.463 4.550 0.002 0.000 0.297 526 Y C 2.728 178.634 175.900 0.011 0.000 1.176 526 Y CA 0.708 58.825 58.100 0.028 0.000 1.315 526 Y CB -0.374 38.114 38.460 0.046 0.000 1.031 526 Y HN 0.234 nan 8.280 nan 0.000 0.524 527 S N -0.845 114.913 115.700 0.096 0.000 2.470 527 S HA 0.010 4.481 4.470 0.002 0.000 0.225 527 S C 0.750 175.356 174.600 0.010 0.000 1.006 527 S CA 0.056 58.291 58.200 0.059 0.000 0.934 527 S CB -0.366 62.870 63.200 0.061 0.000 0.778 527 S HN 0.267 nan 8.310 nan 0.000 0.517 528 M N 2.734 122.309 119.600 -0.042 0.000 2.151 528 M HA 0.434 4.915 4.480 0.002 0.000 0.349 528 M C 0.355 176.639 176.300 -0.027 0.000 1.284 528 M CA -0.259 55.007 55.300 -0.057 0.000 1.173 528 M CB 0.874 33.404 32.600 -0.118 0.000 1.469 528 M HN 0.306 nan 8.290 nan 0.000 0.439 533 V N 0.998 120.918 119.914 0.010 0.000 3.387 533 V HA 0.431 4.552 4.120 0.002 0.000 0.353 533 V C 0.512 176.613 176.094 0.012 0.000 1.193 533 V CA 0.896 63.203 62.300 0.013 0.000 1.379 533 V CB -0.551 31.277 31.823 0.010 0.000 1.157 533 V HN 0.270 nan 8.190 nan 0.000 0.431 534 V N 2.475 122.395 119.914 0.011 0.000 2.467 534 V HA 0.496 4.617 4.120 0.002 0.000 0.260 534 V C -2.388 173.714 176.094 0.013 0.000 0.963 534 V CA -1.629 60.676 62.300 0.008 0.000 0.856 534 V CB 1.582 33.401 31.823 -0.006 0.000 1.087 534 V HN 0.578 nan 8.190 nan 0.000 0.467 535 P HA 0.082 nan 4.420 nan 0.000 0.268 535 P C 0.798 178.130 177.300 0.053 0.000 1.205 535 P CA -0.213 62.923 63.100 0.059 0.000 0.771 535 P CB 1.315 33.059 31.700 0.073 0.000 0.858 536 L N 3.296 124.541 121.223 0.037 0.000 2.079 536 L HA -0.191 4.150 4.340 0.002 0.000 0.210 536 L C 2.297 179.175 176.870 0.013 0.000 1.081 536 L CA 1.666 56.478 54.840 -0.047 0.000 0.752 536 L CB -1.465 40.508 42.059 -0.142 0.000 0.896 536 L HN 0.405 nan 8.230 nan 0.000 0.433 537 Y N 0.412 120.699 120.300 -0.022 0.000 2.070 537 Y HA -0.338 4.213 4.550 0.002 0.000 0.280 537 Y C 2.333 178.224 175.900 -0.014 0.000 1.148 537 Y CA 2.201 60.297 58.100 -0.007 0.000 1.125 537 Y CB -0.223 38.242 38.460 0.009 0.000 0.975 537 Y HN 0.298 nan 8.280 nan 0.000 0.492 538 D N 0.150 120.707 120.400 0.263 0.000 2.116 538 D HA -0.222 4.420 4.640 0.002 0.000 0.193 538 D C 2.123 178.445 176.300 0.037 0.000 0.998 538 D CA 1.485 55.573 54.000 0.147 0.000 0.836 538 D CB -0.751 40.111 40.800 0.104 0.000 0.951 538 D HN 0.352 nan 8.370 nan 0.000 0.449 539 L N 0.602 121.828 121.223 0.005 0.000 1.990 539 L HA -0.181 4.160 4.340 0.002 0.000 0.213 539 L C 2.242 179.077 176.870 -0.058 0.000 1.072 539 L CA 1.580 56.398 54.840 -0.038 0.000 0.755 539 L CB -0.715 41.301 42.059 -0.071 0.000 0.889 539 L HN 0.059 nan 8.230 nan 0.000 0.432 540 L N -1.513 119.658 121.223 -0.087 0.000 2.046 540 L HA -0.225 4.116 4.340 0.002 0.000 0.208 540 L C 2.482 179.297 176.870 -0.091 0.000 1.077 540 L CA 1.127 55.909 54.840 -0.096 0.000 0.747 540 L CB -0.754 41.227 42.059 -0.129 0.000 0.896 540 L HN 0.374 nan 8.230 nan 0.000 0.432 541 L N 0.444 121.593 121.223 -0.123 0.000 1.989 541 L HA -0.250 4.091 4.340 0.002 0.000 0.211 541 L C 2.527 179.371 176.870 -0.043 0.000 1.071 541 L CA 2.072 56.856 54.840 -0.094 0.000 0.749 541 L CB -0.607 41.415 42.059 -0.063 0.000 0.890 541 L HN 0.247 nan 8.230 nan 0.000 0.431 542 E N -0.500 119.683 120.200 -0.029 0.000 2.130 542 E HA -0.268 4.083 4.350 0.002 0.000 0.196 542 E C 2.022 178.599 176.600 -0.039 0.000 0.998 542 E CA 2.229 58.614 56.400 -0.024 0.000 0.806 542 E CB -0.309 29.381 29.700 -0.016 0.000 0.738 542 E HN 0.596 nan 8.360 nan 0.000 0.459 543 M N -0.712 118.864 119.600 -0.041 0.000 2.236 543 M HA -0.009 4.473 4.480 0.002 0.000 0.266 543 M C 2.194 178.474 176.300 -0.033 0.000 1.070 543 M CA 0.893 56.169 55.300 -0.041 0.000 1.137 543 M CB -0.087 32.491 32.600 -0.037 0.000 1.378 543 M HN 0.143 nan 8.290 nan 0.000 0.426 544 L N -0.345 120.865 121.223 -0.021 0.000 2.156 544 L HA -0.104 4.237 4.340 0.002 0.000 0.208 544 L C 0.884 177.744 176.870 -0.017 0.000 1.095 544 L CA 0.502 55.343 54.840 0.001 0.000 0.770 544 L CB -0.289 41.781 42.059 0.017 0.000 0.914 544 L HN 0.160 nan 8.230 nan 0.000 0.439 545 D N 1.250 121.631 120.400 -0.032 0.000 2.688 545 D HA 0.217 4.858 4.640 0.002 0.000 0.228 545 D C 0.140 176.403 176.300 -0.061 0.000 1.116 545 D CA -0.083 53.897 54.000 -0.032 0.000 1.023 545 D CB 0.133 40.922 40.800 -0.019 0.000 1.100 545 D HN 0.129 nan 8.370 nan 0.000 0.487 546 A N 2.453 125.225 122.820 -0.079 0.000 2.340 546 A HA 0.466 4.787 4.320 0.002 0.000 0.268 546 A C 0.151 177.666 177.584 -0.116 0.000 1.100 546 A CA -0.542 51.396 52.037 -0.165 0.000 0.803 546 A CB 0.222 19.138 19.000 -0.140 0.000 1.043 546 A HN 0.710 nan 8.150 nan 0.000 0.488 547 H N -0.134 118.900 119.070 -0.061 0.000 2.509 547 H HA 0.579 5.136 4.556 0.002 0.000 0.360 547 H C 0.070 175.350 175.328 -0.081 0.000 1.398 547 H CA -0.838 55.164 56.048 -0.077 0.000 1.429 547 H CB 0.357 30.055 29.762 -0.108 0.000 1.611 547 H HN 0.541 nan 8.280 nan 0.000 0.606 548 R N 0.322 120.929 120.500 0.180 0.000 2.633 548 R HA 0.248 4.590 4.340 0.002 0.000 0.348 548 R C 0.821 177.140 176.300 0.032 0.000 1.100 548 R CA -0.018 56.139 56.100 0.094 0.000 1.068 548 R CB 0.099 30.422 30.300 0.038 0.000 1.351 548 R HN 0.539 nan 8.270 nan 0.000 0.575 549 L N -0.512 120.669 121.223 -0.070 0.000 2.209 549 L HA 0.010 4.351 4.340 0.002 0.000 0.207 549 L C 0.519 177.372 176.870 -0.029 0.000 1.094 549 L CA 0.979 55.673 54.840 -0.243 0.000 0.790 549 L CB -0.107 41.535 42.059 -0.695 0.000 0.932 549 L HN 0.312 nan 8.230 nan 0.000 0.447 550 H N 0.617 119.752 119.070 0.108 0.000 2.882 550 H HA 0.443 5.000 4.556 0.002 0.000 0.258 550 H C 0.404 175.772 175.328 0.066 0.000 1.579 550 H CA -0.688 55.413 56.048 0.089 0.000 1.340 550 H CB 0.382 30.220 29.762 0.126 0.000 1.645 550 H HN 0.241 nan 8.280 nan 0.000 0.541 551 A N 0.000 122.908 122.820 0.147 0.000 2.254 551 A HA 0.000 4.321 4.320 0.002 0.000 0.244 551 A CA 0.000 52.091 52.037 0.090 0.000 0.836 551 A CB 0.000 19.034 19.000 0.057 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486