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 1ere_1_F DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEXXXX XXFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLYDLLLEML DAHR 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.622 174.600 0.037 0.000 1.055 305 S CA 0.000 58.225 58.200 0.042 0.000 1.107 305 S CB 0.000 63.288 63.200 0.147 0.000 0.593 306 L N 4.395 125.632 121.223 0.024 0.000 1.971 306 L HA 0.129 4.469 4.340 -0.000 0.000 0.215 306 L C 3.112 179.992 176.870 0.017 0.000 1.072 306 L CA 3.381 58.229 54.840 0.013 0.000 0.758 306 L CB -2.641 39.421 42.059 0.006 0.000 0.889 306 L HN 1.592 nan 8.230 nan 0.000 0.433 307 A N -0.249 122.588 122.820 0.030 0.000 1.900 307 A HA -0.310 4.010 4.320 -0.000 0.000 0.225 307 A C 2.267 179.855 177.584 0.008 0.000 1.414 307 A CA 2.359 54.407 52.037 0.018 0.000 0.702 307 A CB -1.105 17.916 19.000 0.035 0.000 0.845 307 A HN 0.770 nan 8.150 nan 0.000 0.478 308 L N -0.323 120.915 121.223 0.026 0.000 2.642 308 L HA -0.098 4.242 4.340 -0.000 0.000 0.236 308 L C 1.953 178.826 176.870 0.004 0.000 1.169 308 L CA 1.137 55.986 54.840 0.014 0.000 0.851 308 L CB -0.428 41.653 42.059 0.036 0.000 0.968 308 L HN 0.443 nan 8.230 nan 0.000 0.453 309 S N -0.980 114.720 115.700 0.001 0.000 2.564 309 S HA 0.209 4.678 4.470 -0.000 0.000 0.231 309 S C 0.740 175.331 174.600 -0.015 0.000 1.067 309 S CA -0.431 57.765 58.200 -0.006 0.000 0.908 309 S CB 0.200 63.398 63.200 -0.003 0.000 0.809 309 S HN 0.102 nan 8.310 nan 0.000 0.491 310 L N 2.947 124.160 121.223 -0.017 0.000 2.492 310 L HA 0.200 4.540 4.340 -0.000 0.000 0.280 310 L C 1.003 177.848 176.870 -0.041 0.000 1.240 310 L CA -0.065 54.759 54.840 -0.026 0.000 0.831 310 L CB -0.423 41.621 42.059 -0.024 0.000 1.100 310 L HN 0.132 nan 8.230 nan 0.000 0.505 311 T N -1.498 113.023 114.554 -0.055 0.000 2.918 311 T HA 0.538 4.888 4.350 -0.000 0.000 0.283 311 T C 1.184 175.809 174.700 -0.126 0.000 1.001 311 T CA -0.364 61.681 62.100 -0.092 0.000 1.041 311 T CB 1.541 70.353 68.868 -0.093 0.000 1.028 311 T HN 0.667 nan 8.240 nan 0.000 0.511 312 A N 1.367 124.059 122.820 -0.213 0.000 1.940 312 A HA -0.200 4.119 4.320 -0.000 0.000 0.221 312 A C 2.057 179.557 177.584 -0.140 0.000 1.190 312 A CA 2.117 54.022 52.037 -0.220 0.000 0.647 312 A CB -1.103 17.640 19.000 -0.428 0.000 0.821 312 A HN 0.956 nan 8.150 nan 0.000 0.457 313 D N -0.620 119.677 120.400 -0.170 0.000 2.117 313 D HA -0.153 4.486 4.640 -0.000 0.000 0.197 313 D C 2.284 178.575 176.300 -0.014 0.000 0.987 313 D CA 1.654 55.636 54.000 -0.030 0.000 0.829 313 D CB -0.343 40.453 40.800 -0.007 0.000 0.961 313 D HN 0.723 nan 8.370 nan 0.000 0.460 314 Q N 0.008 119.789 119.800 -0.032 0.000 2.079 314 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 314 Q C 2.185 178.176 176.000 -0.015 0.000 0.974 314 Q CA 0.925 56.718 55.803 -0.018 0.000 0.840 314 Q CB -0.209 28.516 28.738 -0.022 0.000 0.898 314 Q HN 0.171 nan 8.270 nan 0.000 0.430 315 M N 1.016 120.602 119.600 -0.024 0.000 2.110 315 M HA -0.201 4.278 4.480 -0.000 0.000 0.257 315 M C 2.087 178.382 176.300 -0.009 0.000 1.071 315 M CA 1.602 56.890 55.300 -0.020 0.000 1.096 315 M CB -0.433 32.151 32.600 -0.026 0.000 1.300 315 M HN 0.035 nan 8.290 nan 0.000 0.411 316 V N 0.084 120.000 119.914 0.003 0.000 2.282 316 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 316 V C 2.321 178.424 176.094 0.014 0.000 1.057 316 V CA 2.253 64.561 62.300 0.013 0.000 1.032 316 V CB -1.368 30.477 31.823 0.037 0.000 0.645 316 V HN 0.707 nan 8.190 nan 0.000 0.447 317 S N 0.881 116.591 115.700 0.016 0.000 2.368 317 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 317 S C 2.212 176.822 174.600 0.017 0.000 1.029 317 S CA 1.149 59.361 58.200 0.020 0.000 0.988 317 S CB -0.667 62.544 63.200 0.018 0.000 0.838 317 S HN 0.620 nan 8.310 nan 0.000 0.462 318 A N 2.234 125.058 122.820 0.006 0.000 1.892 318 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 318 A C 2.257 179.845 177.584 0.006 0.000 1.188 318 A CA 1.504 53.541 52.037 0.000 0.000 0.631 318 A CB -0.936 18.056 19.000 -0.014 0.000 0.822 318 A HN 0.478 nan 8.150 nan 0.000 0.447 319 L N -0.977 120.250 121.223 0.006 0.000 2.056 319 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 319 L C 2.563 179.467 176.870 0.058 0.000 1.078 319 L CA 0.897 55.754 54.840 0.028 0.000 0.749 319 L CB -0.469 41.593 42.059 0.006 0.000 0.901 319 L HN 0.365 nan 8.230 nan 0.000 0.433 320 L N -0.394 120.852 121.223 0.037 0.000 2.131 320 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 320 L C 2.026 178.935 176.870 0.066 0.000 1.092 320 L CA 1.020 55.888 54.840 0.047 0.000 0.759 320 L CB -0.371 41.711 42.059 0.039 0.000 0.903 320 L HN 0.289 nan 8.230 nan 0.000 0.435 321 D N -0.361 120.074 120.400 0.060 0.000 2.162 321 D HA -0.065 4.575 4.640 -0.000 0.000 0.203 321 D C 2.127 178.481 176.300 0.090 0.000 0.967 321 D CA 1.147 55.184 54.000 0.063 0.000 0.840 321 D CB 0.157 40.982 40.800 0.042 0.000 0.972 321 D HN 0.248 nan 8.370 nan 0.000 0.482 322 A N 0.663 123.551 122.820 0.114 0.000 2.119 322 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 322 A C 0.902 178.680 177.584 0.324 0.000 1.153 322 A CA 0.389 52.535 52.037 0.181 0.000 0.692 322 A CB -0.198 18.861 19.000 0.099 0.000 0.799 322 A HN 0.016 nan 8.150 nan 0.000 0.458 323 E N 1.289 121.627 120.200 0.230 0.000 2.568 323 E HA 0.038 4.388 4.350 -0.000 0.000 0.262 323 E C -2.072 174.605 176.600 0.129 0.000 0.961 323 E CA -0.649 55.836 56.400 0.141 0.000 0.945 323 E CB 0.235 29.990 29.700 0.092 0.000 0.924 323 E HN 0.388 nan 8.360 nan 0.000 0.467 324 P HA 0.266 nan 4.420 nan 0.000 0.276 324 P C -2.361 174.963 177.300 0.040 0.000 1.261 324 P CA -1.207 61.952 63.100 0.099 0.000 0.800 324 P CB -0.311 31.428 31.700 0.066 0.000 1.066 325 P HA 0.173 nan 4.420 nan 0.000 0.274 325 P C -0.273 176.955 177.300 -0.120 0.000 1.246 325 P CA -0.182 62.898 63.100 -0.033 0.000 0.795 325 P CB 0.296 31.975 31.700 -0.035 0.000 1.006 326 I N -0.045 120.452 120.570 -0.121 0.000 2.325 326 I HA 0.302 4.471 4.170 -0.000 0.000 0.291 326 I C 0.145 176.106 176.117 -0.260 0.000 1.019 326 I CA -0.889 60.297 61.300 -0.191 0.000 1.302 326 I CB -0.515 37.348 38.000 -0.229 0.000 1.401 326 I HN 0.203 nan 8.210 nan 0.000 0.485 327 L N 5.824 126.896 121.223 -0.253 0.000 2.468 327 L HA 0.384 4.723 4.340 -0.000 0.000 0.254 327 L C -0.600 176.108 176.870 -0.271 0.000 1.171 327 L CA -0.551 54.176 54.840 -0.189 0.000 0.809 327 L CB 0.330 42.306 42.059 -0.139 0.000 1.155 327 L HN 0.462 nan 8.230 nan 0.000 0.473 328 Y N -0.668 119.619 120.300 -0.022 0.000 2.468 328 Y HA 0.222 4.772 4.550 -0.000 0.000 0.342 328 Y C 0.515 176.421 175.900 0.010 0.000 1.021 328 Y CA -0.330 57.770 58.100 -0.001 0.000 1.079 328 Y CB 2.111 40.573 38.460 0.004 0.000 1.226 328 Y HN 0.494 nan 8.280 nan 0.000 0.460 329 S N 2.696 118.500 115.700 0.174 0.000 2.576 329 S HA 0.058 4.528 4.470 -0.000 0.000 0.276 329 S C 0.110 174.781 174.600 0.119 0.000 1.339 329 S CA -0.833 57.438 58.200 0.119 0.000 1.039 329 S CB 0.315 63.582 63.200 0.113 0.000 0.902 329 S HN 0.750 nan 8.310 nan 0.000 0.516 338 S N 0.868 116.698 115.700 0.217 0.000 2.595 338 S HA 0.501 4.971 4.470 -0.000 0.000 0.281 338 S C 0.761 175.386 174.600 0.043 0.000 1.117 338 S CA -0.485 57.773 58.200 0.096 0.000 0.873 338 S CB 2.595 65.837 63.200 0.070 0.000 1.108 338 S HN 0.736 nan 8.310 nan 0.000 0.477 339 E N 1.866 122.071 120.200 0.009 0.000 2.095 339 E HA -0.319 4.031 4.350 -0.000 0.000 0.212 339 E C 2.009 178.606 176.600 -0.005 0.000 1.044 339 E CA 2.292 58.683 56.400 -0.015 0.000 0.857 339 E CB -0.747 28.944 29.700 -0.015 0.000 0.764 339 E HN 0.810 nan 8.360 nan 0.000 0.462 340 A N 0.550 123.375 122.820 0.008 0.000 1.865 340 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 340 A C 2.500 180.104 177.584 0.034 0.000 1.191 340 A CA 2.860 54.904 52.037 0.013 0.000 0.623 340 A CB -1.256 17.750 19.000 0.009 0.000 0.826 340 A HN 0.516 nan 8.150 nan 0.000 0.444 341 S N -0.915 114.823 115.700 0.064 0.000 2.368 341 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 341 S C 2.152 176.817 174.600 0.109 0.000 1.030 341 S CA 1.878 60.144 58.200 0.111 0.000 0.999 341 S CB -0.475 62.823 63.200 0.163 0.000 0.844 341 S HN 0.538 nan 8.310 nan 0.000 0.459 342 M N 0.167 119.789 119.600 0.036 0.000 2.099 342 M HA -0.015 4.465 4.480 -0.000 0.000 0.262 342 M C 2.206 178.449 176.300 -0.096 0.000 1.067 342 M CA 1.582 56.796 55.300 -0.143 0.000 1.124 342 M CB -0.214 32.169 32.600 -0.362 0.000 1.353 342 M HN 0.292 nan 8.290 nan 0.000 0.410 343 M N 0.139 119.714 119.600 -0.042 0.000 2.106 343 M HA -0.139 4.340 4.480 -0.000 0.000 0.259 343 M C 2.270 178.596 176.300 0.043 0.000 1.068 343 M CA 1.921 57.224 55.300 0.005 0.000 1.100 343 M CB -2.162 30.454 32.600 0.027 0.000 1.351 343 M HN 0.497 nan 8.290 nan 0.000 0.404 344 G N 0.369 109.205 108.800 0.060 0.000 2.514 344 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 344 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 344 G C 1.613 176.587 174.900 0.123 0.000 1.198 344 G CA 1.099 46.269 45.100 0.117 0.000 0.780 344 G HN 0.410 nan 8.290 nan 0.000 0.565 345 L N 0.113 121.377 121.223 0.068 0.000 1.970 345 L HA -0.082 4.257 4.340 -0.000 0.000 0.212 345 L C 2.991 179.847 176.870 -0.024 0.000 1.071 345 L CA 1.022 55.885 54.840 0.038 0.000 0.751 345 L CB -0.587 41.487 42.059 0.026 0.000 0.889 345 L HN 0.177 nan 8.230 nan 0.000 0.432 346 L N -1.154 120.007 121.223 -0.103 0.000 1.971 346 L HA -0.309 4.031 4.340 -0.000 0.000 0.215 346 L C 2.682 179.545 176.870 -0.010 0.000 1.072 346 L CA 2.064 56.811 54.840 -0.155 0.000 0.758 346 L CB -0.927 40.992 42.059 -0.233 0.000 0.889 346 L HN 0.326 nan 8.230 nan 0.000 0.433 347 T N -0.528 114.059 114.554 0.054 0.000 2.720 347 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 347 T C 1.778 176.471 174.700 -0.011 0.000 1.037 347 T CA 1.741 63.915 62.100 0.123 0.000 1.144 347 T CB -0.291 68.709 68.868 0.220 0.000 0.864 347 T HN 0.375 nan 8.240 nan 0.000 0.444 348 N N 0.706 119.358 118.700 -0.080 0.000 2.058 348 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 348 N C 2.114 177.450 175.510 -0.290 0.000 1.037 348 N CA 1.317 54.089 53.050 -0.463 0.000 0.848 348 N CB -0.356 38.059 38.487 -0.119 0.000 1.021 348 N HN 0.288 nan 8.380 nan 0.000 0.422 349 L N 1.600 122.760 121.223 -0.105 0.000 2.012 349 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 349 L C 2.486 179.342 176.870 -0.023 0.000 1.073 349 L CA 2.096 56.912 54.840 -0.040 0.000 0.748 349 L CB -1.033 41.037 42.059 0.019 0.000 0.891 349 L HN 0.253 nan 8.230 nan 0.000 0.431 350 A N -0.706 122.120 122.820 0.009 0.000 1.865 350 A HA -0.327 3.993 4.320 -0.000 0.000 0.217 350 A C 2.123 179.706 177.584 -0.001 0.000 1.191 350 A CA 2.045 54.125 52.037 0.072 0.000 0.623 350 A CB -1.244 17.854 19.000 0.164 0.000 0.826 350 A HN 0.601 nan 8.150 nan 0.000 0.444 351 D N -1.054 119.274 120.400 -0.120 0.000 2.158 351 D HA -0.182 4.457 4.640 -0.000 0.000 0.197 351 D C 2.186 178.425 176.300 -0.101 0.000 0.995 351 D CA 1.558 55.456 54.000 -0.170 0.000 0.846 351 D CB -0.057 40.507 40.800 -0.393 0.000 0.941 351 D HN 0.420 nan 8.370 nan 0.000 0.456 352 R N -0.079 120.366 120.500 -0.091 0.000 2.073 352 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 352 R C 2.227 178.594 176.300 0.112 0.000 1.120 352 R CA 1.204 57.310 56.100 0.009 0.000 0.967 352 R CB -0.201 30.091 30.300 -0.013 0.000 0.862 352 R HN 0.438 nan 8.270 nan 0.000 0.436 353 E N 0.816 121.055 120.200 0.064 0.000 2.268 353 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 353 E C 2.043 178.727 176.600 0.139 0.000 0.995 353 E CA 0.650 57.104 56.400 0.090 0.000 0.836 353 E CB -0.109 29.618 29.700 0.045 0.000 0.763 353 E HN 0.276 nan 8.360 nan 0.000 0.491 354 L N 0.637 121.918 121.223 0.097 0.000 2.042 354 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 354 L C 2.454 179.372 176.870 0.081 0.000 1.076 354 L CA 0.902 55.788 54.840 0.076 0.000 0.749 354 L CB -0.370 41.679 42.059 -0.015 0.000 0.893 354 L HN 0.038 nan 8.230 nan 0.000 0.432 355 V N -0.775 119.183 119.914 0.073 0.000 2.255 355 V HA -0.361 3.758 4.120 -0.000 0.000 0.247 355 V C 2.463 178.546 176.094 -0.018 0.000 1.051 355 V CA 1.936 64.241 62.300 0.008 0.000 1.018 355 V CB -0.890 30.915 31.823 -0.029 0.000 0.641 355 V HN 0.486 nan 8.190 nan 0.000 0.445 356 H N -0.983 118.113 119.070 0.045 0.000 2.352 356 H HA -0.212 4.344 4.556 -0.000 0.000 0.299 356 H C 2.335 177.730 175.328 0.112 0.000 1.097 356 H CA 2.148 58.235 56.048 0.065 0.000 1.311 356 H CB -0.195 29.592 29.762 0.041 0.000 1.377 356 H HN 0.369 nan 8.280 nan 0.000 0.504 357 M N 0.796 120.525 119.600 0.215 0.000 2.073 357 M HA -0.202 4.278 4.480 -0.000 0.000 0.258 357 M C 2.274 178.744 176.300 0.283 0.000 1.070 357 M CA 1.674 57.115 55.300 0.236 0.000 1.103 357 M CB -0.179 32.533 32.600 0.188 0.000 1.321 357 M HN 0.142 nan 8.290 nan 0.000 0.405 358 I N 0.348 121.013 120.570 0.158 0.000 2.151 358 I HA -0.386 3.783 4.170 -0.000 0.000 0.243 358 I C 2.135 178.287 176.117 0.058 0.000 1.080 358 I CA 1.382 62.739 61.300 0.095 0.000 1.339 358 I CB -0.953 37.080 38.000 0.056 0.000 1.039 358 I HN 0.443 nan 8.210 nan 0.000 0.409 359 N N 0.227 118.967 118.700 0.066 0.000 2.058 359 N HA -0.253 4.486 4.740 -0.000 0.000 0.191 359 N C 1.585 177.129 175.510 0.056 0.000 1.037 359 N CA 1.732 54.807 53.050 0.042 0.000 0.848 359 N CB -0.574 37.933 38.487 0.032 0.000 1.021 359 N HN 0.503 nan 8.380 nan 0.000 0.422 360 W N 2.362 123.631 121.300 -0.052 0.000 2.318 360 W HA -0.204 4.456 4.660 -0.000 0.000 0.313 360 W C 2.387 178.808 176.519 -0.162 0.000 1.221 360 W CA 2.496 59.797 57.345 -0.074 0.000 1.266 360 W CB -0.615 28.814 29.460 -0.052 0.000 1.150 360 W HN 0.106 nan 8.180 nan 0.000 0.496 361 A N 1.014 123.537 122.820 -0.495 0.000 1.892 361 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 361 A C 2.040 179.038 177.584 -0.976 0.000 1.188 361 A CA 2.270 53.625 52.037 -1.137 0.000 0.631 361 A CB -0.904 17.576 19.000 -0.867 0.000 0.822 361 A HN 0.271 nan 8.150 nan 0.000 0.447 362 K N -0.346 119.807 120.400 -0.412 0.000 2.211 362 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 362 K C 1.552 178.069 176.600 -0.140 0.000 1.047 362 K CA 1.095 57.314 56.287 -0.113 0.000 0.935 362 K CB -0.234 32.254 32.500 -0.019 0.000 0.728 362 K HN 0.561 nan 8.250 nan 0.000 0.452 363 R N 0.478 120.818 120.500 -0.267 0.000 2.317 363 R HA 0.125 4.465 4.340 -0.000 0.000 0.208 363 R C 0.386 176.516 176.300 -0.283 0.000 0.914 363 R CA -0.031 55.941 56.100 -0.213 0.000 1.060 363 R CB -0.280 29.916 30.300 -0.173 0.000 1.015 363 R HN -0.125 nan 8.270 nan 0.000 0.498 364 V N 4.929 124.572 119.914 -0.451 0.000 2.439 364 V HA 0.119 4.238 4.120 -0.000 0.000 0.271 364 V C -2.020 173.993 176.094 -0.135 0.000 1.040 364 V CA -1.603 60.471 62.300 -0.377 0.000 1.002 364 V CB 0.808 32.267 31.823 -0.607 0.000 1.000 364 V HN -0.012 nan 8.190 nan 0.000 0.477 365 P HA 0.078 nan 4.420 nan 0.000 0.259 365 P C 1.046 178.361 177.300 0.025 0.000 1.163 365 P CA 1.733 64.821 63.100 -0.019 0.000 0.760 365 P CB 0.291 31.977 31.700 -0.024 0.000 0.762 366 G N 2.575 111.427 108.800 0.087 0.000 2.258 366 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.233 366 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.233 366 G C 0.873 175.913 174.900 0.232 0.000 1.006 366 G CA 0.198 45.413 45.100 0.192 0.000 0.620 366 G HN 0.489 nan 8.290 nan 0.000 0.511 367 F N 1.616 121.564 119.950 -0.004 0.000 2.069 367 F HA 0.063 4.590 4.527 -0.000 0.000 0.298 367 F C 2.644 178.434 175.800 -0.016 0.000 1.113 367 F CA 2.545 60.529 58.000 -0.026 0.000 1.214 367 F CB -0.432 38.496 39.000 -0.120 0.000 0.978 367 F HN 0.097 nan 8.300 nan 0.000 0.474 368 V N 0.488 120.444 119.914 0.070 0.000 2.720 368 V HA -0.264 3.855 4.120 -0.000 0.000 0.256 368 V C 1.477 177.502 176.094 -0.114 0.000 1.082 368 V CA 2.105 64.389 62.300 -0.026 0.000 1.101 368 V CB -0.709 31.139 31.823 0.041 0.000 0.693 368 V HN 0.335 nan 8.190 nan 0.000 0.479 369 D N -0.311 120.026 120.400 -0.105 0.000 2.371 369 D HA 0.050 4.690 4.640 -0.000 0.000 0.221 369 D C 0.784 176.925 176.300 -0.266 0.000 0.986 369 D CA 0.389 54.266 54.000 -0.204 0.000 0.899 369 D CB 0.086 40.680 40.800 -0.342 0.000 0.902 369 D HN 0.355 nan 8.370 nan 0.000 0.530 370 L N 0.897 121.962 121.223 -0.264 0.000 2.439 370 L HA 0.171 4.511 4.340 -0.000 0.000 0.259 370 L C 1.148 177.855 176.870 -0.271 0.000 1.129 370 L CA -0.665 54.003 54.840 -0.287 0.000 0.803 370 L CB 0.773 42.631 42.059 -0.335 0.000 1.161 370 L HN -0.070 nan 8.230 nan 0.000 0.462 371 T N -1.644 112.762 114.554 -0.247 0.000 2.856 371 T HA 0.146 4.496 4.350 -0.000 0.000 0.306 371 T C 1.385 175.976 174.700 -0.182 0.000 1.062 371 T CA -0.588 61.405 62.100 -0.178 0.000 1.083 371 T CB 0.660 69.452 68.868 -0.127 0.000 0.984 371 T HN 0.445 nan 8.240 nan 0.000 0.542 372 L N 0.599 121.720 121.223 -0.170 0.000 2.043 372 L HA -0.191 4.148 4.340 -0.000 0.000 0.212 372 L C 2.741 179.460 176.870 -0.252 0.000 1.075 372 L CA 1.859 56.564 54.840 -0.225 0.000 0.752 372 L CB -0.776 41.130 42.059 -0.256 0.000 0.891 372 L HN 0.824 nan 8.230 nan 0.000 0.432 373 H N -0.904 118.109 119.070 -0.096 0.000 2.363 373 H HA -0.138 4.418 4.556 -0.000 0.000 0.301 373 H C 1.968 177.263 175.328 -0.055 0.000 1.074 373 H CA 1.327 57.314 56.048 -0.101 0.000 1.354 373 H CB 0.035 29.784 29.762 -0.021 0.000 1.397 373 H HN 0.256 nan 8.280 nan 0.000 0.516 374 D N 0.518 120.969 120.400 0.084 0.000 2.149 374 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 374 D C 2.003 178.352 176.300 0.082 0.000 0.990 374 D CA 1.052 55.117 54.000 0.108 0.000 0.839 374 D CB -0.190 40.416 40.800 -0.323 0.000 0.948 374 D HN 0.528 nan 8.370 nan 0.000 0.460 375 Q N 0.157 119.868 119.800 -0.148 0.000 2.020 375 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 375 Q C 2.453 178.532 176.000 0.132 0.000 0.982 375 Q CA 1.122 56.803 55.803 -0.204 0.000 0.838 375 Q CB -0.117 28.400 28.738 -0.369 0.000 0.899 375 Q HN 0.171 nan 8.270 nan 0.000 0.423 376 V N 0.630 120.551 119.914 0.011 0.000 2.282 376 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 376 V C 1.827 177.946 176.094 0.040 0.000 1.057 376 V CA 2.384 64.679 62.300 -0.008 0.000 1.032 376 V CB -0.956 30.784 31.823 -0.139 0.000 0.645 376 V HN 0.412 nan 8.190 nan 0.000 0.447 377 H N -0.022 119.167 119.070 0.197 0.000 2.267 377 H HA -0.141 4.414 4.556 -0.000 0.000 0.297 377 H C 2.268 177.729 175.328 0.222 0.000 1.080 377 H CA 2.034 58.207 56.048 0.209 0.000 1.278 377 H CB -0.314 29.602 29.762 0.257 0.000 1.365 377 H HN 0.267 nan 8.280 nan 0.000 0.489 378 L N 0.165 121.617 121.223 0.381 0.000 2.043 378 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 378 L C 2.433 179.505 176.870 0.336 0.000 1.075 378 L CA 0.942 55.977 54.840 0.324 0.000 0.752 378 L CB -0.608 41.676 42.059 0.375 0.000 0.891 378 L HN 0.276 nan 8.230 nan 0.000 0.432 379 L N -0.158 121.283 121.223 0.363 0.000 1.970 379 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 379 L C 2.707 179.801 176.870 0.373 0.000 1.071 379 L CA 1.616 56.656 54.840 0.333 0.000 0.751 379 L CB -0.451 41.776 42.059 0.279 0.000 0.889 379 L HN 0.292 nan 8.230 nan 0.000 0.432 380 E N -1.147 119.250 120.200 0.328 0.000 2.097 380 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 380 E C 2.269 179.208 176.600 0.565 0.000 1.000 380 E CA 1.649 58.292 56.400 0.405 0.000 0.804 380 E CB -0.267 29.597 29.700 0.274 0.000 0.740 380 E HN 0.535 nan 8.360 nan 0.000 0.454 381 C N 0.012 119.534 119.300 0.370 0.000 2.453 381 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 381 C C 2.567 177.756 174.990 0.332 0.000 1.262 381 C CA 1.128 60.325 59.018 0.300 0.000 1.718 381 C CB -0.548 27.282 27.740 0.149 0.000 2.031 381 C HN 0.503 nan 8.230 nan 0.000 0.480 382 A N 0.493 123.480 122.820 0.279 0.000 2.348 382 A HA 0.126 4.446 4.320 -0.000 0.000 0.224 382 A C 1.745 179.406 177.584 0.129 0.000 1.227 382 A CA 0.192 52.328 52.037 0.165 0.000 0.885 382 A CB -0.708 18.398 19.000 0.177 0.000 0.933 382 A HN 0.865 nan 8.150 nan 0.000 0.506 383 W N -0.293 121.091 121.300 0.140 0.000 2.290 383 W HA -0.314 4.346 4.660 -0.001 0.000 0.328 383 W C 1.154 177.701 176.519 0.046 0.000 1.272 383 W CA 1.620 59.022 57.345 0.095 0.000 1.262 383 W CB -1.279 28.244 29.460 0.104 0.000 1.151 383 W HN 0.309 nan 8.180 nan 0.000 0.473 384 L N 1.947 122.529 121.223 -1.067 0.000 2.141 384 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 384 L C 2.631 179.257 176.870 -0.408 0.000 1.094 384 L CA 2.163 56.420 54.840 -0.972 0.000 0.763 384 L CB -0.983 40.167 42.059 -1.514 0.000 0.908 384 L HN 0.068 nan 8.230 nan 0.000 0.437 385 E N -0.604 119.422 120.200 -0.290 0.000 2.051 385 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 385 E C 2.159 178.716 176.600 -0.071 0.000 0.991 385 E CA 1.392 57.710 56.400 -0.138 0.000 0.799 385 E CB -0.058 29.601 29.700 -0.068 0.000 0.748 385 E HN 0.397 nan 8.360 nan 0.000 0.449 386 I N 1.116 121.661 120.570 -0.041 0.000 2.127 386 I HA -0.289 3.880 4.170 -0.000 0.000 0.241 386 I C 2.499 178.589 176.117 -0.045 0.000 1.075 386 I CA 1.391 62.663 61.300 -0.048 0.000 1.334 386 I CB -1.297 36.675 38.000 -0.047 0.000 1.040 386 I HN 0.201 nan 8.210 nan 0.000 0.405 387 L N -0.220 120.996 121.223 -0.011 0.000 2.042 387 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 387 L C 2.791 179.652 176.870 -0.014 0.000 1.076 387 L CA 1.493 56.342 54.840 0.014 0.000 0.749 387 L CB -0.386 41.721 42.059 0.079 0.000 0.893 387 L HN 0.245 nan 8.230 nan 0.000 0.432 388 M N -0.987 118.583 119.600 -0.050 0.000 2.132 388 M HA -0.210 4.270 4.480 -0.000 0.000 0.263 388 M C 2.387 178.686 176.300 -0.001 0.000 1.065 388 M CA 1.720 56.984 55.300 -0.060 0.000 1.122 388 M CB -0.423 32.117 32.600 -0.100 0.000 1.365 388 M HN 0.236 nan 8.290 nan 0.000 0.411 389 I N 0.712 121.321 120.570 0.065 0.000 2.394 389 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 389 I C 2.232 178.553 176.117 0.339 0.000 1.136 389 I CA 1.312 62.750 61.300 0.231 0.000 1.425 389 I CB -0.289 37.870 38.000 0.264 0.000 1.079 389 I HN 0.246 nan 8.210 nan 0.000 0.425 390 G N 1.073 110.012 108.800 0.232 0.000 2.433 390 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 390 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 390 G C 1.530 176.483 174.900 0.088 0.000 1.186 390 G CA 0.972 46.221 45.100 0.247 0.000 0.779 390 G HN 0.401 nan 8.290 nan 0.000 0.543 391 L N 0.954 122.153 121.223 -0.040 0.000 1.990 391 L HA -0.090 4.250 4.340 -0.000 0.000 0.213 391 L C 2.928 179.682 176.870 -0.194 0.000 1.072 391 L CA 1.724 56.435 54.840 -0.215 0.000 0.755 391 L CB -0.859 40.994 42.059 -0.345 0.000 0.889 391 L HN 0.094 nan 8.230 nan 0.000 0.432 392 V N -0.329 119.534 119.914 -0.084 0.000 2.252 392 V HA -0.370 3.750 4.120 -0.000 0.000 0.249 392 V C 2.247 178.374 176.094 0.055 0.000 1.056 392 V CA 2.502 64.781 62.300 -0.036 0.000 1.022 392 V CB -1.109 30.714 31.823 0.000 0.000 0.641 392 V HN 0.823 nan 8.190 nan 0.000 0.445 393 W N 2.531 123.793 121.300 -0.064 0.000 2.335 393 W HA -0.242 4.418 4.660 -0.000 0.000 0.311 393 W C 2.579 178.905 176.519 -0.322 0.000 1.213 393 W CA 2.117 59.300 57.345 -0.269 0.000 1.274 393 W CB -0.209 28.699 29.460 -0.920 0.000 1.148 393 W HN 0.320 nan 8.180 nan 0.000 0.498 394 R N 0.120 120.334 120.500 -0.477 0.000 2.276 394 R HA 0.047 4.387 4.340 -0.000 0.000 0.203 394 R C 1.766 177.773 176.300 -0.489 0.000 1.017 394 R CA 1.297 57.048 56.100 -0.581 0.000 1.010 394 R CB -0.667 29.426 30.300 -0.346 0.000 0.900 394 R HN -0.084 nan 8.270 nan 0.000 0.469 395 S N 0.660 116.128 115.700 -0.387 0.000 2.575 395 S HA 0.140 4.610 4.470 -0.000 0.000 0.215 395 S C 1.451 175.922 174.600 -0.216 0.000 0.966 395 S CA -0.178 57.816 58.200 -0.343 0.000 0.911 395 S CB 0.012 63.017 63.200 -0.324 0.000 0.780 395 S HN 0.230 nan 8.310 nan 0.000 0.514 396 M N 1.464 120.919 119.600 -0.240 0.000 2.088 396 M HA -0.203 4.277 4.480 -0.000 0.000 0.256 396 M C 0.837 177.086 176.300 -0.086 0.000 1.071 396 M CA 1.662 56.867 55.300 -0.159 0.000 1.097 396 M CB -0.198 32.230 32.600 -0.287 0.000 1.315 396 M HN 0.067 nan 8.290 nan 0.000 0.406 397 E N -0.716 119.449 120.200 -0.058 0.000 2.321 397 E HA 0.004 4.354 4.350 -0.000 0.000 0.189 397 E C -0.768 175.850 176.600 0.029 0.000 1.125 397 E CA 0.341 56.726 56.400 -0.026 0.000 1.005 397 E CB -0.297 29.348 29.700 -0.092 0.000 1.140 397 E HN 0.463 nan 8.360 nan 0.000 0.457 398 H N -1.018 117.974 119.070 -0.129 0.000 2.429 398 H HA 0.269 4.825 4.556 -0.001 0.000 0.231 398 H C -2.543 172.733 175.328 -0.087 0.000 1.416 398 H CA -2.935 53.053 56.048 -0.100 0.000 1.443 398 H CB 0.137 29.836 29.762 -0.105 0.000 1.591 398 H HN 0.006 nan 8.280 nan 0.000 0.507 399 P HA 0.017 nan 4.420 nan 0.000 0.261 399 P C 1.228 178.527 177.300 -0.001 0.000 1.173 399 P CA 1.631 64.725 63.100 -0.011 0.000 0.760 399 P CB 0.631 32.316 31.700 -0.024 0.000 0.783 400 G N 1.651 110.446 108.800 -0.008 0.000 2.184 400 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 400 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 400 G C 0.075 174.978 174.900 0.006 0.000 0.975 400 G CA 0.111 45.213 45.100 0.002 0.000 0.642 400 G HN 0.562 nan 8.290 nan 0.000 0.536 401 K N -0.636 119.759 120.400 -0.008 0.000 2.444 401 K HA 0.771 5.091 4.320 -0.000 0.000 0.252 401 K C -0.719 175.803 176.600 -0.130 0.000 0.993 401 K CA -0.906 55.367 56.287 -0.024 0.000 0.847 401 K CB 2.213 34.734 32.500 0.035 0.000 1.340 401 K HN 0.128 nan 8.250 nan 0.000 0.446 402 L N 1.969 123.079 121.223 -0.188 0.000 2.349 402 L HA 0.384 4.724 4.340 -0.000 0.000 0.278 402 L C -0.488 176.182 176.870 -0.333 0.000 0.996 402 L CA -0.884 53.728 54.840 -0.379 0.000 0.825 402 L CB 1.496 43.164 42.059 -0.651 0.000 1.243 402 L HN 0.343 nan 8.230 nan 0.000 0.412 403 L N 3.197 124.166 121.223 -0.423 0.000 2.387 403 L HA 0.254 4.594 4.340 -0.000 0.000 0.267 403 L C 0.638 177.305 176.870 -0.337 0.000 1.197 403 L CA 0.361 54.991 54.840 -0.350 0.000 1.070 403 L CB -0.259 41.501 42.059 -0.499 0.000 1.349 403 L HN 0.427 nan 8.230 nan 0.000 0.422 404 F N 2.097 121.951 119.950 -0.161 0.000 2.095 404 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 404 F C 1.559 177.282 175.800 -0.127 0.000 1.104 404 F CA 1.388 59.313 58.000 -0.125 0.000 1.232 404 F CB -0.295 38.659 39.000 -0.076 0.000 0.987 404 F HN 0.521 nan 8.300 nan 0.000 0.475 405 A N -1.572 121.279 122.820 0.053 0.000 2.486 405 A HA 0.550 4.869 4.320 -0.000 0.000 0.289 405 A C -1.971 175.554 177.584 -0.098 0.000 1.176 405 A CA -1.187 50.811 52.037 -0.064 0.000 0.757 405 A CB 0.418 19.414 19.000 -0.006 0.000 1.337 405 A HN -0.133 nan 8.150 nan 0.000 0.423 406 P HA -0.095 nan 4.420 nan 0.000 0.217 406 P C 0.525 177.871 177.300 0.076 0.000 1.150 406 P CA 1.564 64.607 63.100 -0.095 0.000 0.832 406 P CB 0.029 31.630 31.700 -0.165 0.000 0.787 407 N N -0.596 118.200 118.700 0.160 0.000 2.321 407 N HA 0.131 4.871 4.740 -0.000 0.000 0.242 407 N C -0.502 175.093 175.510 0.141 0.000 1.141 407 N CA -0.176 52.984 53.050 0.183 0.000 0.864 407 N CB -0.089 38.553 38.487 0.259 0.000 1.100 407 N HN 0.052 nan 8.380 nan 0.000 0.510 408 L N 0.666 121.960 121.223 0.117 0.000 2.568 408 L HA 0.471 4.811 4.340 -0.000 0.000 0.262 408 L C -1.923 175.039 176.870 0.153 0.000 0.980 408 L CA -0.845 54.087 54.840 0.154 0.000 0.882 408 L CB 1.564 43.724 42.059 0.167 0.000 1.198 408 L HN 0.042 nan 8.230 nan 0.000 0.425 409 L N 6.098 127.408 121.223 0.145 0.000 2.408 409 L HA 0.560 4.899 4.340 -0.000 0.000 0.257 409 L C -1.199 175.761 176.870 0.151 0.000 1.053 409 L CA -0.257 54.647 54.840 0.106 0.000 0.922 409 L CB 0.802 42.902 42.059 0.067 0.000 1.261 409 L HN 0.516 nan 8.230 nan 0.000 0.458 410 L N 2.844 124.188 121.223 0.202 0.000 2.436 410 L HA 0.419 4.759 4.340 -0.000 0.000 0.265 410 L C 0.334 177.296 176.870 0.154 0.000 1.168 410 L CA -0.288 54.679 54.840 0.212 0.000 0.815 410 L CB 0.776 43.001 42.059 0.275 0.000 1.109 410 L HN 0.544 nan 8.230 nan 0.000 0.462 411 D N 1.261 121.770 120.400 0.182 0.000 2.252 411 D HA 0.149 4.788 4.640 -0.000 0.000 0.245 411 D C 0.862 177.290 176.300 0.213 0.000 1.009 411 D CA -0.664 53.424 54.000 0.146 0.000 0.870 411 D CB 1.871 42.745 40.800 0.124 0.000 1.251 411 D HN 0.542 nan 8.370 nan 0.000 0.460 412 R N 2.882 123.490 120.500 0.181 0.000 2.196 412 R HA -0.275 4.064 4.340 -0.000 0.000 0.244 412 R C 1.432 177.855 176.300 0.206 0.000 1.121 412 R CA 2.440 58.686 56.100 0.243 0.000 0.930 412 R CB -0.404 29.980 30.300 0.138 0.000 0.890 412 R HN 0.538 nan 8.270 nan 0.000 0.435 413 N N 0.538 119.308 118.700 0.118 0.000 2.192 413 N HA -0.216 4.523 4.740 -0.000 0.000 0.188 413 N C 1.657 177.195 175.510 0.046 0.000 1.013 413 N CA 1.848 54.937 53.050 0.066 0.000 0.863 413 N CB -0.253 38.269 38.487 0.059 0.000 0.990 413 N HN 0.598 nan 8.380 nan 0.000 0.430 414 Q N 0.047 119.901 119.800 0.091 0.000 2.291 414 Q HA -0.024 4.316 4.340 -0.000 0.000 0.205 414 Q C 2.178 178.109 176.000 -0.116 0.000 0.970 414 Q CA 0.966 56.794 55.803 0.042 0.000 0.876 414 Q CB -0.268 28.533 28.738 0.105 0.000 0.935 414 Q HN 0.402 nan 8.270 nan 0.000 0.455 415 G N 2.507 111.183 108.800 -0.207 0.000 2.440 415 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.218 415 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.218 415 G C 1.351 176.000 174.900 -0.418 0.000 1.154 415 G CA 0.479 45.105 45.100 -0.791 0.000 0.767 415 G HN 0.224 nan 8.290 nan 0.000 0.552 416 K N 0.046 120.322 120.400 -0.206 0.000 2.286 416 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 416 K C 2.420 178.954 176.600 -0.109 0.000 1.045 416 K CA 0.993 57.205 56.287 -0.126 0.000 0.935 416 K CB -0.633 31.832 32.500 -0.058 0.000 0.737 416 K HN 0.382 nan 8.250 nan 0.000 0.460 417 C N 1.023 120.250 119.300 -0.123 0.000 2.413 417 C HA -0.055 4.405 4.460 -0.000 0.000 0.276 417 C C 1.540 176.475 174.990 -0.092 0.000 1.248 417 C CA 0.114 59.080 59.018 -0.086 0.000 1.742 417 C CB -0.322 27.360 27.740 -0.097 0.000 2.017 417 C HN 0.100 nan 8.230 nan 0.000 0.481 418 V N 1.289 121.119 119.914 -0.139 0.000 2.481 418 V HA 0.199 4.319 4.120 -0.000 0.000 0.286 418 V C 0.218 176.289 176.094 -0.039 0.000 1.042 418 V CA -0.475 61.780 62.300 -0.076 0.000 0.928 418 V CB 1.245 33.028 31.823 -0.066 0.000 0.986 418 V HN 0.374 nan 8.190 nan 0.000 0.462 419 E N 2.605 122.812 120.200 0.012 0.000 2.529 419 E HA 0.146 4.496 4.350 -0.000 0.000 0.259 419 E C 1.328 177.989 176.600 0.102 0.000 0.966 419 E CA 0.995 57.412 56.400 0.028 0.000 0.937 419 E CB 0.412 30.119 29.700 0.012 0.000 0.923 419 E HN 1.081 nan 8.360 nan 0.000 0.468 420 G N 4.410 113.241 108.800 0.052 0.000 2.186 420 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.266 420 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.266 420 G C 0.838 175.714 174.900 -0.041 0.000 0.982 420 G CA 0.712 45.852 45.100 0.066 0.000 0.670 420 G HN 0.537 nan 8.290 nan 0.000 0.533 421 M N -0.134 119.362 119.600 -0.173 0.000 2.388 421 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 421 M C 2.780 178.861 176.300 -0.365 0.000 1.088 421 M CA 1.619 56.679 55.300 -0.400 0.000 1.134 421 M CB -0.370 31.900 32.600 -0.550 0.000 1.384 421 M HN 0.305 nan 8.290 nan 0.000 0.447 422 V N 0.042 119.794 119.914 -0.270 0.000 2.332 422 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 422 V C 1.855 177.945 176.094 -0.007 0.000 1.055 422 V CA 1.902 64.112 62.300 -0.150 0.000 1.038 422 V CB -1.331 30.445 31.823 -0.078 0.000 0.651 422 V HN 0.369 nan 8.190 nan 0.000 0.450 423 E N 0.655 120.848 120.200 -0.011 0.000 2.106 423 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 423 E C 2.057 178.694 176.600 0.060 0.000 0.984 423 E CA 1.305 57.725 56.400 0.034 0.000 0.806 423 E CB -0.424 29.294 29.700 0.031 0.000 0.750 423 E HN 0.601 nan 8.360 nan 0.000 0.458 424 I N -0.030 120.561 120.570 0.035 0.000 2.202 424 I HA -0.223 3.946 4.170 -0.000 0.000 0.242 424 I C 1.695 177.933 176.117 0.201 0.000 1.091 424 I CA 0.754 62.093 61.300 0.066 0.000 1.368 424 I CB -0.191 37.802 38.000 -0.013 0.000 1.058 424 I HN 0.047 nan 8.210 nan 0.000 0.410 425 F N 1.426 121.350 119.950 -0.044 0.000 2.126 425 F HA -0.255 4.272 4.527 -0.001 0.000 0.299 425 F C 2.324 178.114 175.800 -0.015 0.000 1.096 425 F CA 1.329 59.318 58.000 -0.018 0.000 1.255 425 F CB -0.939 38.059 39.000 -0.003 0.000 0.997 425 F HN 0.135 nan 8.300 nan 0.000 0.479 426 D N -0.303 120.211 120.400 0.191 0.000 2.092 426 D HA -0.198 4.441 4.640 -0.000 0.000 0.193 426 D C 2.478 178.829 176.300 0.085 0.000 0.994 426 D CA 1.349 55.414 54.000 0.107 0.000 0.828 426 D CB -0.397 40.455 40.800 0.086 0.000 0.963 426 D HN 0.218 nan 8.370 nan 0.000 0.450 427 M N -0.076 119.587 119.600 0.105 0.000 2.159 427 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 427 M C 2.343 178.698 176.300 0.091 0.000 1.063 427 M CA 0.958 56.353 55.300 0.158 0.000 1.110 427 M CB -0.231 32.437 32.600 0.113 0.000 1.374 427 M HN 0.017 nan 8.290 nan 0.000 0.411 428 L N 0.026 121.248 121.223 -0.001 0.000 2.012 428 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 428 L C 2.394 179.205 176.870 -0.099 0.000 1.073 428 L CA 1.295 56.081 54.840 -0.090 0.000 0.748 428 L CB -0.687 41.271 42.059 -0.168 0.000 0.891 428 L HN 0.315 nan 8.230 nan 0.000 0.431 429 L N -0.464 120.715 121.223 -0.072 0.000 2.012 429 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 429 L C 2.889 179.724 176.870 -0.058 0.000 1.073 429 L CA 1.304 56.101 54.840 -0.072 0.000 0.748 429 L CB -0.790 41.247 42.059 -0.037 0.000 0.891 429 L HN 0.257 nan 8.230 nan 0.000 0.431 430 A N -0.459 122.344 122.820 -0.027 0.000 1.940 430 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 430 A C 2.355 179.886 177.584 -0.089 0.000 1.176 430 A CA 2.446 54.456 52.037 -0.045 0.000 0.631 430 A CB -0.949 18.033 19.000 -0.030 0.000 0.814 430 A HN 0.445 nan 8.150 nan 0.000 0.446 431 T N -0.756 113.745 114.554 -0.088 0.000 2.777 431 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 431 T C 2.244 176.721 174.700 -0.372 0.000 1.040 431 T CA 1.556 63.511 62.100 -0.241 0.000 1.141 431 T CB -0.348 68.374 68.868 -0.242 0.000 0.868 431 T HN 0.542 nan 8.240 nan 0.000 0.444 432 S N 0.790 116.357 115.700 -0.221 0.000 2.370 432 S HA -0.148 4.321 4.470 -0.000 0.000 0.226 432 S C 2.363 176.932 174.600 -0.052 0.000 1.033 432 S CA 1.766 59.887 58.200 -0.132 0.000 1.011 432 S CB -0.592 62.537 63.200 -0.118 0.000 0.852 432 S HN 0.415 nan 8.310 nan 0.000 0.457 433 S N 0.645 116.306 115.700 -0.065 0.000 2.368 433 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 433 S C 2.026 176.624 174.600 -0.002 0.000 1.029 433 S CA 1.562 59.745 58.200 -0.029 0.000 0.988 433 S CB -0.444 62.731 63.200 -0.041 0.000 0.838 433 S HN 0.662 nan 8.310 nan 0.000 0.462 434 R N -0.584 119.893 120.500 -0.038 0.000 2.096 434 R HA -0.024 4.315 4.340 -0.000 0.000 0.235 434 R C 1.794 178.189 176.300 0.159 0.000 1.127 434 R CA 1.602 57.708 56.100 0.011 0.000 0.968 434 R CB -0.471 29.800 30.300 -0.049 0.000 0.861 434 R HN 0.370 nan 8.270 nan 0.000 0.440 435 F N 0.894 120.866 119.950 0.037 0.000 2.186 435 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 435 F C 2.441 178.264 175.800 0.039 0.000 1.090 435 F CA 1.052 59.091 58.000 0.065 0.000 1.307 435 F CB -0.791 38.271 39.000 0.103 0.000 1.019 435 F HN 0.062 nan 8.300 nan 0.000 0.489 436 R N -0.078 120.536 120.500 0.189 0.000 2.070 436 R HA -0.188 4.152 4.340 -0.000 0.000 0.233 436 R C 2.316 178.658 176.300 0.070 0.000 1.137 436 R CA 1.687 57.835 56.100 0.081 0.000 0.945 436 R CB -0.293 30.024 30.300 0.028 0.000 0.845 436 R HN 0.193 nan 8.270 nan 0.000 0.430 437 M N -0.263 119.378 119.600 0.067 0.000 2.149 437 M HA -0.224 4.256 4.480 -0.000 0.000 0.261 437 M C 2.077 178.415 176.300 0.062 0.000 1.064 437 M CA 1.717 57.047 55.300 0.050 0.000 1.102 437 M CB -0.144 32.480 32.600 0.040 0.000 1.369 437 M HN 0.246 nan 8.290 nan 0.000 0.408 438 M N -0.883 118.775 119.600 0.097 0.000 2.618 438 M HA 0.025 4.504 4.480 -0.000 0.000 0.240 438 M C 0.257 176.601 176.300 0.073 0.000 1.123 438 M CA 0.242 55.596 55.300 0.089 0.000 1.060 438 M CB -0.656 32.022 32.600 0.130 0.000 1.535 438 M HN 0.403 nan 8.290 nan 0.000 0.507 439 N N 2.373 121.118 118.700 0.075 0.000 2.667 439 N HA -0.175 4.564 4.740 -0.000 0.000 0.263 439 N C -0.784 174.766 175.510 0.067 0.000 1.038 439 N CA -0.301 52.784 53.050 0.059 0.000 0.749 439 N CB -0.376 38.132 38.487 0.036 0.000 0.892 439 N HN 0.226 nan 8.380 nan 0.000 0.546 440 L N 1.931 123.206 121.223 0.087 0.000 2.462 440 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 440 L C 0.321 177.290 176.870 0.164 0.000 1.166 440 L CA 0.488 55.361 54.840 0.055 0.000 0.880 440 L CB 0.979 42.978 42.059 -0.099 0.000 1.142 440 L HN 0.228 nan 8.230 nan 0.000 0.473 441 Q N 3.336 123.185 119.800 0.082 0.000 2.306 441 Q HA 0.274 4.614 4.340 -0.000 0.000 0.241 441 Q C 1.082 177.102 176.000 0.034 0.000 0.948 441 Q CA 0.566 56.434 55.803 0.108 0.000 0.886 441 Q CB 1.222 29.981 28.738 0.035 0.000 1.227 441 Q HN 0.874 nan 8.270 nan 0.000 0.457 442 G N 1.450 110.313 108.800 0.105 0.000 2.432 442 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 442 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 442 G C 0.844 175.681 174.900 -0.106 0.000 1.135 442 G CA 0.598 45.634 45.100 -0.108 0.000 0.767 442 G HN 0.503 nan 8.290 nan 0.000 0.550 443 E N 0.866 121.043 120.200 -0.037 0.000 2.150 443 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 443 E C 2.294 178.844 176.600 -0.083 0.000 0.985 443 E CA 0.941 57.316 56.400 -0.042 0.000 0.814 443 E CB -0.232 29.464 29.700 -0.006 0.000 0.752 443 E HN 0.594 nan 8.360 nan 0.000 0.466 444 E N -0.245 119.900 120.200 -0.091 0.000 2.047 444 E HA -0.145 4.204 4.350 -0.000 0.000 0.191 444 E C 1.769 178.258 176.600 -0.184 0.000 0.987 444 E CA 0.757 57.092 56.400 -0.109 0.000 0.799 444 E CB -0.267 29.378 29.700 -0.091 0.000 0.752 444 E HN 0.212 nan 8.360 nan 0.000 0.449 445 F N 1.596 121.254 119.950 -0.487 0.000 2.063 445 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 445 F C 2.192 177.726 175.800 -0.444 0.000 1.109 445 F CA 1.281 58.874 58.000 -0.679 0.000 1.212 445 F CB -0.738 37.411 39.000 -1.419 0.000 0.973 445 F HN -0.178 nan 8.300 nan 0.000 0.480 446 V N -0.660 118.889 119.914 -0.607 0.000 2.469 446 V HA -0.352 3.767 4.120 -0.000 0.000 0.251 446 V C 2.625 178.530 176.094 -0.315 0.000 1.064 446 V CA 2.038 64.026 62.300 -0.519 0.000 1.066 446 V CB -0.758 30.926 31.823 -0.232 0.000 0.667 446 V HN 0.681 nan 8.190 nan 0.000 0.461 447 C N -0.961 118.208 119.300 -0.219 0.000 2.466 447 C HA -0.012 4.448 4.460 -0.000 0.000 0.278 447 C C 2.517 177.438 174.990 -0.116 0.000 1.288 447 C CA 0.511 59.457 59.018 -0.120 0.000 1.722 447 C CB -0.878 26.818 27.740 -0.074 0.000 2.017 447 C HN 0.524 nan 8.230 nan 0.000 0.488 448 L N 0.689 121.815 121.223 -0.161 0.000 2.017 448 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 448 L C 2.755 179.559 176.870 -0.109 0.000 1.073 448 L CA 1.537 56.318 54.840 -0.099 0.000 0.745 448 L CB -0.710 41.303 42.059 -0.077 0.000 0.894 448 L HN 0.363 nan 8.230 nan 0.000 0.432 449 K N -0.161 120.076 120.400 -0.273 0.000 2.074 449 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 449 K C 2.188 178.810 176.600 0.038 0.000 1.048 449 K CA 1.921 58.071 56.287 -0.229 0.000 0.926 449 K CB 0.008 32.157 32.500 -0.584 0.000 0.713 449 K HN 0.233 nan 8.250 nan 0.000 0.444 450 S N 1.051 116.790 115.700 0.065 0.000 2.383 450 S HA -0.048 4.421 4.470 -0.000 0.000 0.227 450 S C 1.918 176.556 174.600 0.064 0.000 1.026 450 S CA 0.821 59.087 58.200 0.110 0.000 0.981 450 S CB -0.134 63.080 63.200 0.023 0.000 0.818 450 S HN 0.265 nan 8.310 nan 0.000 0.472 451 I N 1.615 122.205 120.570 0.032 0.000 2.226 451 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 451 I C 2.067 178.222 176.117 0.063 0.000 1.100 451 I CA 1.248 62.573 61.300 0.040 0.000 1.374 451 I CB -0.472 37.548 38.000 0.033 0.000 1.057 451 I HN 0.276 nan 8.210 nan 0.000 0.413 452 I N 0.358 120.968 120.570 0.067 0.000 2.163 452 I HA -0.320 3.849 4.170 -0.000 0.000 0.243 452 I C 2.637 178.821 176.117 0.112 0.000 1.085 452 I CA 1.355 62.703 61.300 0.080 0.000 1.347 452 I CB -0.437 37.601 38.000 0.063 0.000 1.044 452 I HN 0.263 nan 8.210 nan 0.000 0.408 453 L N 0.861 122.178 121.223 0.156 0.000 2.042 453 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 453 L C 2.214 179.182 176.870 0.163 0.000 1.076 453 L CA 1.928 56.882 54.840 0.190 0.000 0.749 453 L CB -0.426 41.749 42.059 0.193 0.000 0.893 453 L HN 0.138 nan 8.230 nan 0.000 0.432 454 L N -0.610 120.684 121.223 0.118 0.000 2.209 454 L HA -0.050 4.289 4.340 -0.000 0.000 0.207 454 L C 2.261 179.144 176.870 0.021 0.000 1.094 454 L CA 1.089 55.982 54.840 0.089 0.000 0.790 454 L CB -0.505 41.585 42.059 0.052 0.000 0.932 454 L HN 0.483 nan 8.230 nan 0.000 0.447 455 N N -0.933 117.790 118.700 0.038 0.000 2.405 455 N HA -0.069 4.671 4.740 -0.000 0.000 0.175 455 N C 1.652 177.194 175.510 0.055 0.000 1.051 455 N CA 0.446 53.513 53.050 0.029 0.000 0.899 455 N CB 0.422 38.964 38.487 0.091 0.000 1.000 455 N HN 0.101 nan 8.380 nan 0.000 0.451 456 S N -0.165 115.576 115.700 0.068 0.000 2.348 456 S HA -0.038 4.432 4.470 -0.000 0.000 0.221 456 S C 1.627 176.256 174.600 0.048 0.000 1.033 456 S CA 1.417 59.667 58.200 0.084 0.000 1.010 456 S CB -0.434 62.820 63.200 0.090 0.000 0.891 456 S HN 0.577 nan 8.310 nan 0.000 0.442 457 G N 0.219 109.003 108.800 -0.027 0.000 3.233 457 G HA2 0.136 4.096 3.960 -0.000 0.000 0.227 457 G HA3 0.136 4.096 3.960 -0.000 0.000 0.227 457 G C 1.097 175.718 174.900 -0.465 0.000 1.175 457 G CA -0.041 44.975 45.100 -0.139 0.000 0.781 457 G HN 0.354 nan 8.290 nan 0.000 0.542 458 V N 0.215 119.827 119.914 -0.504 0.000 2.407 458 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 458 V C 1.873 177.471 176.094 -0.826 0.000 1.055 458 V CA 1.324 63.105 62.300 -0.865 0.000 1.049 458 V CB -0.409 30.979 31.823 -0.724 0.000 0.662 458 V HN 0.547 nan 8.190 nan 0.000 0.455 459 Y N 0.902 121.057 120.300 -0.242 0.000 2.465 459 Y HA 0.170 4.720 4.550 -0.000 0.000 0.311 459 Y C 1.092 176.909 175.900 -0.138 0.000 1.204 459 Y CA 0.642 58.664 58.100 -0.130 0.000 1.272 459 Y CB -0.443 37.982 38.460 -0.058 0.000 1.083 459 Y HN 0.369 nan 8.280 nan 0.000 0.508 460 T N -2.643 111.814 114.554 -0.162 0.000 3.748 460 T HA 0.211 4.561 4.350 -0.000 0.000 0.281 460 T C -0.186 174.444 174.700 -0.117 0.000 0.977 460 T CA -0.433 61.604 62.100 -0.105 0.000 1.056 460 T CB -0.588 68.228 68.868 -0.088 0.000 1.138 460 T HN -0.150 nan 8.240 nan 0.000 0.498 466 L N 2.169 123.384 121.223 -0.012 0.000 2.127 466 L HA 0.338 4.677 4.340 -0.000 0.000 0.211 466 L C 2.552 179.406 176.870 -0.027 0.000 1.089 466 L CA 3.190 58.023 54.840 -0.013 0.000 0.757 466 L CB -1.919 40.132 42.059 -0.013 0.000 0.899 466 L HN 0.645 nan 8.230 nan 0.000 0.434 467 K N -0.917 119.456 120.400 -0.045 0.000 2.155 467 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 467 K C 2.519 179.061 176.600 -0.097 0.000 1.052 467 K CA 1.258 57.501 56.287 -0.074 0.000 0.948 467 K CB 0.027 32.474 32.500 -0.088 0.000 0.728 467 K HN 0.614 nan 8.250 nan 0.000 0.448 468 S N 0.775 116.430 115.700 -0.075 0.000 2.368 468 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 468 S C 2.324 176.929 174.600 0.007 0.000 1.029 468 S CA 1.339 59.502 58.200 -0.061 0.000 0.988 468 S CB -0.512 62.698 63.200 0.016 0.000 0.838 468 S HN 0.392 nan 8.310 nan 0.000 0.462 469 L N 2.072 123.303 121.223 0.014 0.000 2.083 469 L HA 0.058 4.398 4.340 -0.000 0.000 0.209 469 L C 2.355 179.243 176.870 0.030 0.000 1.083 469 L CA 2.425 57.286 54.840 0.036 0.000 0.752 469 L CB -1.623 40.454 42.059 0.030 0.000 0.899 469 L HN 0.618 nan 8.230 nan 0.000 0.433 470 E N -1.201 118.999 120.200 -0.001 0.000 2.107 470 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 470 E C 2.019 178.618 176.600 -0.002 0.000 0.982 470 E CA 1.017 57.415 56.400 -0.004 0.000 0.809 470 E CB -0.150 29.531 29.700 -0.032 0.000 0.756 470 E HN 0.767 nan 8.360 nan 0.000 0.459 471 E N 1.162 121.330 120.200 -0.055 0.000 2.072 471 E HA -0.153 4.196 4.350 -0.000 0.000 0.191 471 E C 2.086 178.719 176.600 0.055 0.000 0.985 471 E CA 0.950 57.295 56.400 -0.091 0.000 0.801 471 E CB -0.059 29.406 29.700 -0.392 0.000 0.750 471 E HN 0.322 nan 8.360 nan 0.000 0.452 472 K N 0.654 121.106 120.400 0.087 0.000 2.057 472 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 472 K C 1.780 178.367 176.600 -0.020 0.000 1.049 472 K CA 1.321 57.626 56.287 0.030 0.000 0.931 472 K CB -0.028 32.508 32.500 0.060 0.000 0.714 472 K HN 0.033 nan 8.250 nan 0.000 0.440 473 D N -0.067 120.383 120.400 0.084 0.000 2.097 473 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 473 D C 1.862 178.218 176.300 0.093 0.000 0.989 473 D CA 1.258 55.331 54.000 0.121 0.000 0.827 473 D CB -0.512 40.350 40.800 0.103 0.000 0.966 473 D HN 0.264 nan 8.370 nan 0.000 0.456 474 H N 0.903 119.970 119.070 -0.006 0.000 2.289 474 H HA -0.093 4.463 4.556 -0.000 0.000 0.296 474 H C 2.146 177.464 175.328 -0.017 0.000 1.091 474 H CA 1.562 57.600 56.048 -0.016 0.000 1.274 474 H CB -0.535 29.201 29.762 -0.043 0.000 1.364 474 H HN 0.085 nan 8.280 nan 0.000 0.490 475 I N -0.231 120.258 120.570 -0.136 0.000 2.127 475 I HA -0.359 3.811 4.170 -0.000 0.000 0.241 475 I C 2.435 178.434 176.117 -0.196 0.000 1.075 475 I CA 1.620 62.796 61.300 -0.207 0.000 1.334 475 I CB -0.515 37.384 38.000 -0.168 0.000 1.040 475 I HN 0.447 nan 8.210 nan 0.000 0.405 476 H N 0.420 119.455 119.070 -0.058 0.000 2.352 476 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 476 H C 2.382 177.673 175.328 -0.062 0.000 1.097 476 H CA 1.555 57.572 56.048 -0.050 0.000 1.311 476 H CB -0.372 29.374 29.762 -0.028 0.000 1.377 476 H HN 0.171 nan 8.280 nan 0.000 0.504 477 R N 0.384 120.902 120.500 0.030 0.000 2.083 477 R HA -0.096 4.243 4.340 -0.000 0.000 0.237 477 R C 2.500 178.756 176.300 -0.075 0.000 1.137 477 R CA 1.100 57.186 56.100 -0.023 0.000 0.951 477 R CB -0.555 29.720 30.300 -0.041 0.000 0.851 477 R HN 0.096 nan 8.270 nan 0.000 0.434 478 V N 0.492 120.303 119.914 -0.171 0.000 2.427 478 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 478 V C 2.247 178.302 176.094 -0.064 0.000 1.051 478 V CA 1.557 63.769 62.300 -0.148 0.000 1.048 478 V CB -0.453 31.229 31.823 -0.235 0.000 0.666 478 V HN 0.301 nan 8.190 nan 0.000 0.456 479 L N -0.088 121.112 121.223 -0.038 0.000 2.079 479 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 479 L C 2.398 179.279 176.870 0.019 0.000 1.081 479 L CA 1.602 56.449 54.840 0.011 0.000 0.752 479 L CB -0.638 41.457 42.059 0.060 0.000 0.896 479 L HN 0.379 nan 8.230 nan 0.000 0.433 480 D N -0.260 120.150 120.400 0.016 0.000 2.117 480 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 480 D C 2.089 178.392 176.300 0.006 0.000 0.982 480 D CA 1.063 55.072 54.000 0.014 0.000 0.828 480 D CB 0.032 40.840 40.800 0.012 0.000 0.967 480 D HN 0.105 nan 8.370 nan 0.000 0.464 481 K N 0.785 121.180 120.400 -0.008 0.000 2.032 481 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 481 K C 2.117 178.713 176.600 -0.007 0.000 1.048 481 K CA 0.836 57.116 56.287 -0.012 0.000 0.927 481 K CB -0.389 32.096 32.500 -0.025 0.000 0.712 481 K HN 0.054 nan 8.250 nan 0.000 0.441 482 I N 0.326 120.891 120.570 -0.008 0.000 2.286 482 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 482 I C 2.025 178.149 176.117 0.012 0.000 1.115 482 I CA 1.454 62.752 61.300 -0.002 0.000 1.392 482 I CB -0.406 37.590 38.000 -0.006 0.000 1.065 482 I HN 0.230 nan 8.210 nan 0.000 0.418 483 T N 0.143 114.709 114.554 0.019 0.000 2.708 483 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 483 T C 1.536 176.260 174.700 0.040 0.000 1.037 483 T CA 1.707 63.826 62.100 0.030 0.000 1.146 483 T CB -0.319 68.567 68.868 0.031 0.000 0.865 483 T HN 0.330 nan 8.240 nan 0.000 0.435 484 D N 1.000 121.421 120.400 0.035 0.000 2.123 484 D HA -0.079 4.561 4.640 -0.000 0.000 0.196 484 D C 2.314 178.654 176.300 0.067 0.000 0.992 484 D CA 1.301 55.329 54.000 0.046 0.000 0.833 484 D CB -0.763 40.051 40.800 0.024 0.000 0.954 484 D HN 0.340 nan 8.370 nan 0.000 0.455 485 T N 1.220 115.802 114.554 0.046 0.000 2.759 485 T HA -0.098 4.251 4.350 -0.000 0.000 0.269 485 T C 2.193 176.956 174.700 0.105 0.000 1.042 485 T CA 0.472 62.616 62.100 0.072 0.000 1.140 485 T CB -0.229 68.656 68.868 0.029 0.000 0.864 485 T HN 0.135 nan 8.240 nan 0.000 0.455 486 L N 0.284 121.544 121.223 0.062 0.000 2.027 486 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 486 L C 2.513 179.414 176.870 0.052 0.000 1.074 486 L CA 1.028 55.894 54.840 0.044 0.000 0.745 486 L CB -0.407 41.670 42.059 0.030 0.000 0.898 486 L HN 0.241 nan 8.230 nan 0.000 0.433 487 I N -0.547 120.065 120.570 0.070 0.000 2.179 487 I HA -0.349 3.821 4.170 -0.000 0.000 0.242 487 I C 2.528 178.679 176.117 0.056 0.000 1.088 487 I CA 1.723 63.061 61.300 0.064 0.000 1.357 487 I CB -1.250 36.801 38.000 0.086 0.000 1.051 487 I HN 0.413 nan 8.210 nan 0.000 0.409 488 H N 1.505 120.580 119.070 0.009 0.000 2.289 488 H HA -0.199 4.357 4.556 -0.000 0.000 0.296 488 H C 2.256 177.585 175.328 0.000 0.000 1.091 488 H CA 2.033 58.083 56.048 0.004 0.000 1.274 488 H CB -0.460 29.304 29.762 0.004 0.000 1.364 488 H HN 0.199 nan 8.280 nan 0.000 0.490 489 L N -0.643 120.526 121.223 -0.089 0.000 2.013 489 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 489 L C 2.827 179.613 176.870 -0.141 0.000 1.073 489 L CA 1.918 56.672 54.840 -0.144 0.000 0.753 489 L CB -0.397 41.652 42.059 -0.018 0.000 0.890 489 L HN 0.421 nan 8.230 nan 0.000 0.432 490 M N -1.196 118.355 119.600 -0.081 0.000 2.117 490 M HA -0.197 4.283 4.480 -0.000 0.000 0.262 490 M C 2.427 178.676 176.300 -0.084 0.000 1.065 490 M CA 1.862 57.123 55.300 -0.064 0.000 1.114 490 M CB -0.345 32.233 32.600 -0.036 0.000 1.361 490 M HN 0.337 nan 8.290 nan 0.000 0.408 491 A N 0.828 123.587 122.820 -0.101 0.000 1.877 491 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 491 A C 2.343 179.856 177.584 -0.118 0.000 1.186 491 A CA 2.564 54.545 52.037 -0.094 0.000 0.620 491 A CB -1.209 17.748 19.000 -0.071 0.000 0.822 491 A HN 0.452 nan 8.150 nan 0.000 0.443 492 K N -0.532 119.746 120.400 -0.203 0.000 2.160 492 K HA 0.107 4.427 4.320 -0.000 0.000 0.206 492 K C 2.069 178.605 176.600 -0.107 0.000 1.047 492 K CA 2.030 58.206 56.287 -0.186 0.000 0.930 492 K CB -1.360 30.965 32.500 -0.292 0.000 0.720 492 K HN 1.080 nan 8.250 nan 0.000 0.450 493 A N -0.289 122.477 122.820 -0.090 0.000 2.259 493 A HA 0.463 4.783 4.320 -0.000 0.000 0.208 493 A C 1.672 179.229 177.584 -0.045 0.000 1.201 493 A CA 0.862 52.866 52.037 -0.055 0.000 0.824 493 A CB -0.969 18.006 19.000 -0.042 0.000 0.838 493 A HN 1.721 nan 8.150 nan 0.000 0.485 494 G N -0.153 108.615 108.800 -0.053 0.000 2.385 494 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.294 494 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.294 494 G C -0.265 174.610 174.900 -0.041 0.000 1.070 494 G CA 0.349 45.423 45.100 -0.043 0.000 1.172 494 G HN 0.511 nan 8.290 nan 0.000 0.516 495 L N 0.353 121.547 121.223 -0.049 0.000 2.331 495 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 495 L C 1.334 178.168 176.870 -0.060 0.000 1.022 495 L CA -1.099 53.713 54.840 -0.047 0.000 0.812 495 L CB 1.336 43.367 42.059 -0.047 0.000 1.257 495 L HN 0.231 nan 8.230 nan 0.000 0.435 496 T N 1.205 115.725 114.554 -0.057 0.000 2.716 496 T HA -0.042 4.307 4.350 -0.000 0.000 0.335 496 T C 1.408 176.038 174.700 -0.116 0.000 1.081 496 T CA -0.231 61.828 62.100 -0.068 0.000 1.073 496 T CB 0.674 69.509 68.868 -0.055 0.000 0.993 496 T HN 0.471 nan 8.240 nan 0.000 0.547 497 L N 0.745 121.887 121.223 -0.134 0.000 2.131 497 L HA -0.148 4.191 4.340 -0.000 0.000 0.210 497 L C 2.753 179.371 176.870 -0.420 0.000 1.092 497 L CA 1.758 56.448 54.840 -0.250 0.000 0.759 497 L CB -0.472 41.495 42.059 -0.153 0.000 0.903 497 L HN 0.800 nan 8.230 nan 0.000 0.435 498 Q N -0.597 119.079 119.800 -0.207 0.000 2.137 498 Q HA -0.206 4.134 4.340 -0.000 0.000 0.198 498 Q C 1.991 177.926 176.000 -0.108 0.000 0.960 498 Q CA 1.122 56.848 55.803 -0.128 0.000 0.847 498 Q CB 0.046 28.767 28.738 -0.029 0.000 0.915 498 Q HN 0.561 nan 8.270 nan 0.000 0.448 499 Q N 0.046 119.790 119.800 -0.093 0.000 2.167 499 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 499 Q C 2.073 178.035 176.000 -0.063 0.000 0.970 499 Q CA 1.279 57.049 55.803 -0.055 0.000 0.855 499 Q CB -0.032 28.680 28.738 -0.043 0.000 0.911 499 Q HN 0.512 nan 8.270 nan 0.000 0.438 500 Q N -0.021 119.699 119.800 -0.134 0.000 1.993 500 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 500 Q C 2.037 178.014 176.000 -0.039 0.000 0.984 500 Q CA 1.415 57.149 55.803 -0.115 0.000 0.837 500 Q CB -0.059 28.567 28.738 -0.186 0.000 0.902 500 Q HN 0.561 nan 8.270 nan 0.000 0.423 501 H N 0.442 119.518 119.070 0.010 0.000 2.421 501 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 501 H C 1.962 177.299 175.328 0.014 0.000 1.087 501 H CA 1.257 57.312 56.048 0.012 0.000 1.330 501 H CB -0.141 29.628 29.762 0.011 0.000 1.388 501 H HN 0.419 nan 8.280 nan 0.000 0.526 502 Q N 0.523 120.383 119.800 0.100 0.000 2.016 502 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 502 Q C 2.505 178.539 176.000 0.057 0.000 0.978 502 Q CA 0.755 56.598 55.803 0.068 0.000 0.833 502 Q CB -0.035 28.727 28.738 0.041 0.000 0.895 502 Q HN 0.319 nan 8.270 nan 0.000 0.427 503 R N 0.606 121.132 120.500 0.043 0.000 2.091 503 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 503 R C 2.301 178.633 176.300 0.054 0.000 1.136 503 R CA 1.049 57.175 56.100 0.042 0.000 0.959 503 R CB -0.307 30.009 30.300 0.026 0.000 0.856 503 R HN 0.171 nan 8.270 nan 0.000 0.437 504 L N 0.549 121.809 121.223 0.063 0.000 1.971 504 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 504 L C 2.277 179.187 176.870 0.066 0.000 1.072 504 L CA 2.404 57.284 54.840 0.067 0.000 0.758 504 L CB -0.909 41.202 42.059 0.087 0.000 0.889 504 L HN 0.269 nan 8.230 nan 0.000 0.433 505 A N -1.406 121.455 122.820 0.068 0.000 1.908 505 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 505 A C 2.150 179.770 177.584 0.060 0.000 1.181 505 A CA 1.763 53.835 52.037 0.058 0.000 0.627 505 A CB -0.628 18.403 19.000 0.052 0.000 0.818 505 A HN 0.659 nan 8.150 nan 0.000 0.445 506 Q N -0.348 119.490 119.800 0.062 0.000 2.124 506 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 506 Q C 2.223 178.281 176.000 0.096 0.000 0.977 506 Q CA 1.323 57.168 55.803 0.070 0.000 0.850 506 Q CB -0.434 28.344 28.738 0.066 0.000 0.901 506 Q HN 0.741 nan 8.270 nan 0.000 0.429 507 L N 0.101 121.382 121.223 0.097 0.000 2.005 507 L HA -0.176 4.163 4.340 -0.000 0.000 0.207 507 L C 2.470 179.415 176.870 0.125 0.000 1.072 507 L CA 0.914 55.827 54.840 0.123 0.000 0.744 507 L CB -0.563 41.543 42.059 0.078 0.000 0.895 507 L HN 0.186 nan 8.230 nan 0.000 0.433 508 L N -0.451 120.826 121.223 0.091 0.000 2.131 508 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 508 L C 2.475 179.396 176.870 0.085 0.000 1.092 508 L CA 0.984 55.874 54.840 0.084 0.000 0.759 508 L CB -0.434 41.664 42.059 0.066 0.000 0.903 508 L HN 0.300 nan 8.230 nan 0.000 0.435 509 L N -0.540 120.729 121.223 0.077 0.000 2.275 509 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 509 L C 2.386 179.306 176.870 0.083 0.000 1.119 509 L CA 0.986 55.866 54.840 0.066 0.000 0.790 509 L CB -0.274 41.812 42.059 0.045 0.000 0.919 509 L HN 0.231 nan 8.230 nan 0.000 0.443 510 I N -0.411 120.227 120.570 0.114 0.000 2.394 510 I HA -0.284 3.885 4.170 -0.000 0.000 0.251 510 I C 2.300 178.500 176.117 0.140 0.000 1.136 510 I CA 1.005 62.383 61.300 0.130 0.000 1.425 510 I CB -0.126 37.984 38.000 0.183 0.000 1.079 510 I HN 0.187 nan 8.210 nan 0.000 0.425 511 L N -0.653 120.649 121.223 0.132 0.000 2.081 511 L HA -0.275 4.064 4.340 -0.000 0.000 0.212 511 L C 2.656 179.582 176.870 0.092 0.000 1.080 511 L CA 1.251 56.157 54.840 0.110 0.000 0.754 511 L CB -0.796 41.321 42.059 0.098 0.000 0.893 511 L HN 0.223 nan 8.230 nan 0.000 0.433 512 S N -1.340 114.417 115.700 0.094 0.000 2.359 512 S HA -0.267 4.202 4.470 -0.000 0.000 0.224 512 S C 2.017 176.697 174.600 0.132 0.000 1.035 512 S CA 1.275 59.530 58.200 0.091 0.000 1.018 512 S CB -0.370 62.875 63.200 0.075 0.000 0.876 512 S HN 0.512 nan 8.310 nan 0.000 0.448 513 H N 0.134 119.223 119.070 0.031 0.000 2.352 513 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 513 H C 2.133 177.494 175.328 0.054 0.000 1.097 513 H CA 1.792 57.861 56.048 0.036 0.000 1.311 513 H CB -0.198 29.554 29.762 -0.015 0.000 1.377 513 H HN 0.385 nan 8.280 nan 0.000 0.504 514 I N 0.390 120.952 120.570 -0.015 0.000 2.208 514 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 514 I C 2.843 178.914 176.117 -0.077 0.000 1.097 514 I CA 1.065 62.314 61.300 -0.085 0.000 1.363 514 I CB -0.200 37.797 38.000 -0.006 0.000 1.051 514 I HN 0.127 nan 8.210 nan 0.000 0.413 515 R N 0.468 120.962 120.500 -0.010 0.000 2.080 515 R HA -0.257 4.083 4.340 -0.000 0.000 0.236 515 R C 2.349 178.626 176.300 -0.038 0.000 1.137 515 R CA 1.973 58.066 56.100 -0.010 0.000 0.943 515 R CB -0.867 29.452 30.300 0.032 0.000 0.846 515 R HN 0.415 nan 8.270 nan 0.000 0.431 516 H N -0.504 118.521 119.070 -0.076 0.000 2.289 516 H HA -0.121 4.434 4.556 -0.000 0.000 0.296 516 H C 2.007 177.255 175.328 -0.133 0.000 1.091 516 H CA 2.718 58.718 56.048 -0.079 0.000 1.274 516 H CB -0.205 29.537 29.762 -0.034 0.000 1.364 516 H HN 0.191 nan 8.280 nan 0.000 0.490 517 M N -0.816 118.635 119.600 -0.249 0.000 2.080 517 M HA -0.226 4.254 4.480 -0.000 0.000 0.260 517 M C 2.673 178.828 176.300 -0.241 0.000 1.068 517 M CA 1.946 57.081 55.300 -0.275 0.000 1.109 517 M CB -0.203 32.213 32.600 -0.305 0.000 1.342 517 M HN 0.420 nan 8.290 nan 0.000 0.405 518 S N 0.371 115.936 115.700 -0.226 0.000 2.382 518 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 518 S C 1.605 176.063 174.600 -0.238 0.000 1.027 518 S CA 1.556 59.608 58.200 -0.247 0.000 0.991 518 S CB -0.380 62.673 63.200 -0.245 0.000 0.823 518 S HN 0.476 nan 8.310 nan 0.000 0.469 519 N N 1.649 120.219 118.700 -0.217 0.000 2.084 519 N HA -0.032 4.708 4.740 -0.000 0.000 0.190 519 N C 1.745 177.148 175.510 -0.178 0.000 1.030 519 N CA 1.251 54.194 53.050 -0.178 0.000 0.849 519 N CB -0.299 38.084 38.487 -0.173 0.000 1.012 519 N HN 0.520 nan 8.380 nan 0.000 0.423 520 K N 0.389 120.643 120.400 -0.242 0.000 2.057 520 K HA -0.016 4.303 4.320 -0.000 0.000 0.206 520 K C 2.094 178.658 176.600 -0.060 0.000 1.050 520 K CA 1.026 57.224 56.287 -0.148 0.000 0.935 520 K CB -0.683 31.715 32.500 -0.171 0.000 0.715 520 K HN 0.206 nan 8.250 nan 0.000 0.439 521 G N 2.273 111.013 108.800 -0.099 0.000 2.446 521 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 521 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 521 G C 1.615 176.525 174.900 0.016 0.000 1.168 521 G CA 0.895 45.967 45.100 -0.046 0.000 0.771 521 G HN 0.115 nan 8.290 nan 0.000 0.551 522 M N 0.353 119.916 119.600 -0.061 0.000 2.132 522 M HA 0.019 4.499 4.480 -0.000 0.000 0.263 522 M C 2.288 178.655 176.300 0.111 0.000 1.065 522 M CA 0.924 56.233 55.300 0.015 0.000 1.122 522 M CB -1.107 31.469 32.600 -0.039 0.000 1.365 522 M HN 0.106 nan 8.290 nan 0.000 0.411 523 E N 0.089 120.326 120.200 0.062 0.000 2.070 523 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 523 E C 2.046 178.751 176.600 0.174 0.000 1.004 523 E CA 1.338 57.793 56.400 0.092 0.000 0.805 523 E CB -0.738 28.986 29.700 0.040 0.000 0.744 523 E HN 0.576 nan 8.360 nan 0.000 0.451 524 H N 0.257 119.367 119.070 0.066 0.000 2.326 524 H HA -0.102 4.453 4.556 -0.001 0.000 0.301 524 H C 2.272 177.654 175.328 0.089 0.000 1.081 524 H CA 1.441 57.528 56.048 0.065 0.000 1.334 524 H CB -0.131 29.649 29.762 0.030 0.000 1.385 524 H HN 0.126 nan 8.280 nan 0.000 0.504 525 L N 0.616 121.974 121.223 0.225 0.000 2.083 525 L HA -0.186 4.153 4.340 -0.000 0.000 0.209 525 L C 2.374 179.304 176.870 0.101 0.000 1.083 525 L CA 1.634 56.587 54.840 0.187 0.000 0.752 525 L CB -1.098 41.121 42.059 0.267 0.000 0.899 525 L HN 0.226 nan 8.230 nan 0.000 0.433 526 Y N 0.065 120.382 120.300 0.029 0.000 2.163 526 Y HA -0.242 4.308 4.550 -0.000 0.000 0.288 526 Y C 2.793 178.672 175.900 -0.035 0.000 1.136 526 Y CA 1.970 60.081 58.100 0.018 0.000 1.147 526 Y CB -0.536 37.947 38.460 0.038 0.000 0.987 526 Y HN 0.438 nan 8.280 nan 0.000 0.509 527 S N -0.240 115.449 115.700 -0.017 0.000 2.355 527 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 527 S C 1.982 176.447 174.600 -0.226 0.000 1.031 527 S CA 1.435 59.552 58.200 -0.139 0.000 0.993 527 S CB -0.644 62.511 63.200 -0.075 0.000 0.859 527 S HN 0.338 nan 8.310 nan 0.000 0.453 528 M N 2.537 121.969 119.600 -0.280 0.000 2.108 528 M HA -0.140 4.340 4.480 -0.000 0.000 0.257 528 M C 2.194 178.397 176.300 -0.161 0.000 1.071 528 M CA 2.024 57.189 55.300 -0.225 0.000 1.093 528 M CB -1.270 31.206 32.600 -0.206 0.000 1.345 528 M HN 0.649 nan 8.290 nan 0.000 0.403 529 K N -0.991 119.302 120.400 -0.179 0.000 2.057 529 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 529 K C 2.312 178.779 176.600 -0.222 0.000 1.050 529 K CA 1.688 57.868 56.287 -0.179 0.000 0.935 529 K CB -0.650 31.738 32.500 -0.186 0.000 0.715 529 K HN 0.337 nan 8.250 nan 0.000 0.439 530 C N 1.333 120.444 119.300 -0.315 0.000 2.425 530 C HA 0.056 4.516 4.460 -0.000 0.000 0.277 530 C C 2.000 176.899 174.990 -0.153 0.000 1.280 530 C CA 0.897 59.760 59.018 -0.258 0.000 1.744 530 C CB -0.695 26.852 27.740 -0.321 0.000 1.989 530 C HN 0.470 nan 8.230 nan 0.000 0.491 531 K N 1.411 121.730 120.400 -0.136 0.000 2.555 531 K HA 0.072 4.392 4.320 -0.000 0.000 0.193 531 K C 0.513 177.065 176.600 -0.081 0.000 1.032 531 K CA 0.336 56.566 56.287 -0.095 0.000 1.004 531 K CB -0.563 31.882 32.500 -0.092 0.000 0.804 531 K HN 0.498 nan 8.250 nan 0.000 0.496 532 N N -0.171 118.474 118.700 -0.092 0.000 2.708 532 N HA -0.155 4.585 4.740 -0.000 0.000 0.255 532 N C -0.167 175.305 175.510 -0.064 0.000 1.046 532 N CA 0.787 53.791 53.050 -0.076 0.000 0.715 532 N CB -1.344 37.105 38.487 -0.063 0.000 0.895 532 N HN 0.006 nan 8.380 nan 0.000 0.545 533 V N -1.739 118.136 119.914 -0.066 0.000 3.539 533 V HA 0.123 4.243 4.120 -0.000 0.000 0.262 533 V C 0.956 177.027 176.094 -0.039 0.000 1.381 533 V CA 0.306 62.578 62.300 -0.048 0.000 1.060 533 V CB 1.077 32.870 31.823 -0.049 0.000 0.842 533 V HN 0.155 nan 8.190 nan 0.000 0.445 534 V N 3.518 123.404 119.914 -0.046 0.000 2.465 534 V HA 0.356 4.476 4.120 -0.000 0.000 0.279 534 V C -1.908 174.136 176.094 -0.084 0.000 1.045 534 V CA -1.441 60.841 62.300 -0.030 0.000 0.938 534 V CB 1.101 32.919 31.823 -0.009 0.000 0.986 534 V HN 0.347 nan 8.190 nan 0.000 0.467 535 P HA 0.201 nan 4.420 nan 0.000 0.272 535 P C 0.092 177.184 177.300 -0.347 0.000 1.240 535 P CA -0.350 62.553 63.100 -0.328 0.000 0.791 535 P CB 0.520 31.824 31.700 -0.661 0.000 0.978 536 L N 0.873 121.884 121.223 -0.353 0.000 2.919 536 L HA 0.199 4.538 4.340 -0.000 0.000 0.242 536 L C 0.114 176.871 176.870 -0.188 0.000 1.366 536 L CA -0.302 54.410 54.840 -0.214 0.000 1.212 536 L CB -2.447 nan 42.059 nan 0.000 1.604 536 L HN 0.251 nan 8.230 nan 0.000 0.433 537 Y N 0.060 120.354 120.300 -0.009 0.000 2.496 537 Y HA 0.228 4.778 4.550 -0.001 0.000 0.334 537 Y C 1.462 177.346 175.900 -0.027 0.000 1.080 537 Y CA -0.219 57.873 58.100 -0.013 0.000 1.355 537 Y CB 0.373 38.827 38.460 -0.010 0.000 1.193 537 Y HN 0.497 nan 8.280 nan 0.000 0.523 538 D N 1.683 122.156 120.400 0.122 0.000 2.097 538 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 538 D C 2.068 178.377 176.300 0.015 0.000 0.989 538 D CA 1.244 55.274 54.000 0.050 0.000 0.827 538 D CB 0.150 40.974 40.800 0.040 0.000 0.966 538 D HN 0.528 nan 8.370 nan 0.000 0.456 539 L N 0.689 121.914 121.223 0.004 0.000 2.093 539 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 539 L C 2.155 178.938 176.870 -0.146 0.000 1.085 539 L CA 1.125 55.929 54.840 -0.061 0.000 0.755 539 L CB -0.714 41.312 42.059 -0.055 0.000 0.904 539 L HN -0.012 nan 8.230 nan 0.000 0.435 540 L N -0.972 120.175 121.223 -0.126 0.000 2.046 540 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 540 L C 2.252 179.022 176.870 -0.167 0.000 1.077 540 L CA 1.731 56.436 54.840 -0.226 0.000 0.747 540 L CB -0.443 41.580 42.059 -0.060 0.000 0.896 540 L HN 0.261 nan 8.230 nan 0.000 0.432 541 L N -0.746 120.453 121.223 -0.040 0.000 2.201 541 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 541 L C 2.493 179.356 176.870 -0.012 0.000 1.105 541 L CA 1.340 56.180 54.840 -0.001 0.000 0.775 541 L CB -0.660 41.412 42.059 0.022 0.000 0.913 541 L HN 0.441 nan 8.230 nan 0.000 0.440 542 E N 0.487 120.656 120.200 -0.052 0.000 2.028 542 E HA -0.224 4.125 4.350 -0.000 0.000 0.191 542 E C 2.373 178.937 176.600 -0.060 0.000 0.988 542 E CA 1.190 57.567 56.400 -0.038 0.000 0.799 542 E CB 0.090 29.761 29.700 -0.047 0.000 0.755 542 E HN 0.307 nan 8.360 nan 0.000 0.447 543 M N 0.461 119.915 119.600 -0.244 0.000 2.159 543 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 543 M C 2.483 178.803 176.300 0.033 0.000 1.063 543 M CA 0.829 55.909 55.300 -0.367 0.000 1.110 543 M CB -0.896 30.874 32.600 -1.383 0.000 1.374 543 M HN 0.254 nan 8.290 nan 0.000 0.411 544 L N 1.217 122.459 121.223 0.032 0.000 2.056 544 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 544 L C 1.719 178.770 176.870 0.302 0.000 1.078 544 L CA 2.023 57.044 54.840 0.300 0.000 0.749 544 L CB -0.855 41.355 42.059 0.252 0.000 0.901 544 L HN 0.167 nan 8.230 nan 0.000 0.433 545 D N 0.108 120.628 120.400 0.200 0.000 2.144 545 D HA -0.148 4.491 4.640 -0.000 0.000 0.199 545 D C 2.263 178.677 176.300 0.189 0.000 0.984 545 D CA 1.379 55.487 54.000 0.181 0.000 0.834 545 D CB -0.288 40.585 40.800 0.122 0.000 0.955 545 D HN 0.504 nan 8.370 nan 0.000 0.465 546 A N 0.959 123.908 122.820 0.215 0.000 1.927 546 A HA -0.268 4.051 4.320 -0.000 0.000 0.220 546 A C 1.985 179.633 177.584 0.107 0.000 1.185 546 A CA 1.609 53.754 52.037 0.180 0.000 0.639 546 A CB -0.874 18.265 19.000 0.230 0.000 0.820 546 A HN 0.387 nan 8.150 nan 0.000 0.451 547 H N -0.478 118.696 119.070 0.172 0.000 2.363 547 H HA -0.020 4.536 4.556 -0.000 0.000 0.301 547 H C 0.817 176.178 175.328 0.054 0.000 1.074 547 H CA 0.964 57.087 56.048 0.125 0.000 1.354 547 H CB -0.051 29.806 29.762 0.157 0.000 1.397 547 H HN 0.359 nan 8.280 nan 0.000 0.516 548 R N 0.000 120.598 120.500 0.163 0.000 2.786 548 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 548 R CA 0.000 56.118 56.100 0.030 0.000 0.921 548 R CB 0.000 30.309 30.300 0.015 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535