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 2nxx_1_E DATA FIRST_RESID 311 DATA SEQUENCE ISPEQEELIH RLVYFQNEYE HPSEEDVKRI INXXXDGEDQ CDVRFRHITE DATA SEQUENCE ITILTVQLIV EFAKRLPGFD KLLREDQIAL LKACSSEVMM FRMARRYDVQ DATA SEQUENCE TDSILFVNNQ PYSRDSYNLA GMGETIEDLL HFCRTMYSMR VDNAEYALLT DATA SEQUENCE AIVIFSERPA LIEGWKVEKI QEIYLEALRA YVDNRRKPKP GTIFAKLLSV DATA SEQUENCE LTELRTLGNQ NSEMCFSLKL KNKKLPPFLA EIWDVDL 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 311 I HA 0.000 nan 4.170 nan 0.000 0.288 311 I C 0.000 176.113 176.117 -0.006 0.000 1.063 311 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 311 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 312 S N 1.536 117.239 115.700 0.005 0.000 2.547 312 S HA 0.621 5.095 4.470 0.006 0.000 0.281 312 S C -2.931 171.677 174.600 0.013 0.000 1.118 312 S CA -1.324 56.879 58.200 0.004 0.000 0.947 312 S CB 2.281 65.481 63.200 -0.001 0.000 1.053 312 S HN 0.199 nan 8.310 nan 0.000 0.482 313 P HA 0.305 nan 4.420 nan 0.000 0.267 313 P C 0.126 177.438 177.300 0.019 0.000 1.328 313 P CA 0.635 63.748 63.100 0.022 0.000 0.990 313 P CB 0.229 31.940 31.700 0.017 0.000 1.168 314 E N 1.526 121.741 120.200 0.026 0.000 1.187 314 E HA -0.143 4.211 4.350 0.006 0.000 0.211 314 E C 0.843 177.455 176.600 0.020 0.000 1.052 314 E CA 0.058 56.470 56.400 0.019 0.000 1.004 314 E CB -0.931 28.771 29.700 0.004 0.000 4.808 314 E HN 0.214 nan 8.360 nan 0.000 0.631 315 Q N 0.921 120.732 119.800 0.019 0.000 2.123 315 Q HA -0.041 4.302 4.340 0.006 0.000 0.199 315 Q C 1.543 177.565 176.000 0.037 0.000 0.966 315 Q CA 1.429 57.246 55.803 0.024 0.000 0.845 315 Q CB 0.066 28.820 28.738 0.027 0.000 0.907 315 Q HN 0.315 nan 8.270 nan 0.000 0.439 316 E N 0.887 121.107 120.200 0.033 0.000 2.153 316 E HA -0.213 4.141 4.350 0.006 0.000 0.194 316 E C 1.839 178.459 176.600 0.034 0.000 0.988 316 E CA 0.771 57.169 56.400 -0.003 0.000 0.811 316 E CB 0.078 29.785 29.700 0.012 0.000 0.746 316 E HN 0.351 nan 8.360 nan 0.000 0.466 317 E N 0.795 121.054 120.200 0.099 0.000 2.028 317 E HA -0.205 4.149 4.350 0.006 0.000 0.191 317 E C 2.177 178.841 176.600 0.108 0.000 0.988 317 E CA 0.619 57.100 56.400 0.134 0.000 0.799 317 E CB 0.005 29.750 29.700 0.075 0.000 0.755 317 E HN 0.097 nan 8.360 nan 0.000 0.447 318 L N 1.196 122.464 121.223 0.076 0.000 2.042 318 L HA -0.177 4.167 4.340 0.006 0.000 0.210 318 L C 2.122 179.069 176.870 0.128 0.000 1.076 318 L CA 1.673 56.570 54.840 0.096 0.000 0.749 318 L CB -0.334 41.759 42.059 0.055 0.000 0.893 318 L HN 0.277 nan 8.230 nan 0.000 0.432 319 I N -1.635 118.984 120.570 0.081 0.000 2.315 319 I HA -0.259 3.915 4.170 0.006 0.000 0.248 319 I C 2.397 178.542 176.117 0.047 0.000 1.117 319 I CA 0.719 62.048 61.300 0.048 0.000 1.404 319 I CB -0.665 37.319 38.000 -0.026 0.000 1.071 319 I HN 0.359 nan 8.210 nan 0.000 0.419 320 H N 0.841 119.942 119.070 0.051 0.000 2.321 320 H HA -0.153 4.407 4.556 0.007 0.000 0.300 320 H C 2.371 177.695 175.328 -0.006 0.000 1.087 320 H CA 1.606 57.668 56.048 0.023 0.000 1.319 320 H CB -0.210 29.545 29.762 -0.012 0.000 1.379 320 H HN 0.236 nan 8.280 nan 0.000 0.501 321 R N 0.468 121.022 120.500 0.091 0.000 2.080 321 R HA -0.106 4.237 4.340 0.006 0.000 0.236 321 R C 2.601 178.872 176.300 -0.048 0.000 1.137 321 R CA 1.233 57.269 56.100 -0.108 0.000 0.943 321 R CB -0.255 30.014 30.300 -0.052 0.000 0.846 321 R HN 0.204 nan 8.270 nan 0.000 0.431 322 L N -0.078 121.251 121.223 0.176 0.000 2.017 322 L HA -0.185 4.158 4.340 0.006 0.000 0.208 322 L C 2.454 179.538 176.870 0.357 0.000 1.073 322 L CA 1.181 56.225 54.840 0.340 0.000 0.745 322 L CB -0.558 41.705 42.059 0.340 0.000 0.894 322 L HN 0.123 nan 8.230 nan 0.000 0.432 323 V N -0.700 119.353 119.914 0.232 0.000 2.392 323 V HA -0.343 3.780 4.120 0.006 0.000 0.249 323 V C 2.252 178.483 176.094 0.229 0.000 1.059 323 V CA 2.026 64.448 62.300 0.202 0.000 1.051 323 V CB -0.716 31.194 31.823 0.145 0.000 0.658 323 V HN 0.441 nan 8.190 nan 0.000 0.455 324 Y N 0.275 120.606 120.300 0.051 0.000 2.114 324 Y HA -0.242 4.311 4.550 0.006 0.000 0.284 324 Y C 2.199 178.177 175.900 0.130 0.000 1.143 324 Y CA 1.672 59.765 58.100 -0.012 0.000 1.135 324 Y CB -0.584 37.751 38.460 -0.207 0.000 0.980 324 Y HN 0.241 nan 8.280 nan 0.000 0.499 325 F N 0.541 120.651 119.950 0.268 0.000 2.171 325 F HA -0.282 4.248 4.527 0.006 0.000 0.300 325 F C 2.780 178.875 175.800 0.491 0.000 1.090 325 F CA 1.364 59.548 58.000 0.307 0.000 1.293 325 F CB -0.434 38.727 39.000 0.269 0.000 1.013 325 F HN 0.181 nan 8.300 nan 0.000 0.486 326 Q N 0.874 121.061 119.800 0.644 0.000 2.084 326 Q HA -0.277 4.066 4.340 0.006 0.000 0.202 326 Q C 1.867 177.955 176.000 0.147 0.000 0.978 326 Q CA 1.990 57.979 55.803 0.310 0.000 0.844 326 Q CB -0.226 28.614 28.738 0.170 0.000 0.898 326 Q HN 0.331 nan 8.270 nan 0.000 0.426 327 N N -0.173 118.581 118.700 0.090 0.000 2.188 327 N HA -0.163 4.581 4.740 0.006 0.000 0.184 327 N C 1.523 176.991 175.510 -0.069 0.000 1.018 327 N CA 1.239 54.287 53.050 -0.003 0.000 0.858 327 N CB 0.042 38.522 38.487 -0.012 0.000 0.989 327 N HN 0.193 nan 8.380 nan 0.000 0.426 328 E N -0.608 119.479 120.200 -0.190 0.000 2.153 328 E HA -0.152 4.202 4.350 0.006 0.000 0.194 328 E C 0.391 176.623 176.600 -0.614 0.000 0.988 328 E CA 1.072 57.185 56.400 -0.477 0.000 0.811 328 E CB -0.141 29.125 29.700 -0.724 0.000 0.746 328 E HN 0.648 nan 8.360 nan 0.000 0.466 329 Y N -0.195 120.138 120.300 0.056 0.000 2.660 329 Y HA 0.157 4.711 4.550 0.006 0.000 0.254 329 Y C 1.809 177.731 175.900 0.037 0.000 1.176 329 Y CA -0.447 57.681 58.100 0.047 0.000 1.195 329 Y CB 0.465 38.970 38.460 0.075 0.000 1.190 329 Y HN -0.105 nan 8.280 nan 0.000 0.535 330 E N 1.405 121.683 120.200 0.131 0.000 2.012 330 E HA -0.185 4.168 4.350 0.006 0.000 0.197 330 E C 0.215 176.903 176.600 0.147 0.000 1.007 330 E CA 1.543 57.993 56.400 0.084 0.000 0.816 330 E CB -0.069 29.630 29.700 -0.000 0.000 0.762 330 E HN 0.517 nan 8.360 nan 0.000 0.451 331 H N -0.989 118.054 119.070 -0.045 0.000 2.670 331 H HA 0.562 5.122 4.556 0.006 0.000 0.361 331 H C -2.349 172.953 175.328 -0.043 0.000 1.169 331 H CA -2.937 53.083 56.048 -0.048 0.000 1.198 331 H CB 0.193 29.927 29.762 -0.048 0.000 1.700 331 H HN -0.082 nan 8.280 nan 0.000 0.542 332 P HA 0.138 nan 4.420 nan 0.000 0.277 332 P C -0.418 176.738 177.300 -0.240 0.000 1.271 332 P CA -0.588 62.425 63.100 -0.145 0.000 0.795 332 P CB 0.721 32.369 31.700 -0.087 0.000 1.101 333 S N 0.672 116.267 115.700 -0.175 0.000 2.568 333 S HA 0.002 4.476 4.470 0.006 0.000 0.282 333 S C 1.407 175.932 174.600 -0.125 0.000 1.338 333 S CA -0.485 57.618 58.200 -0.161 0.000 1.045 333 S CB 0.271 63.404 63.200 -0.112 0.000 0.873 333 S HN 0.438 nan 8.310 nan 0.000 0.516 334 E N 2.246 122.380 120.200 -0.110 0.000 2.085 334 E HA -0.224 4.129 4.350 0.006 0.000 0.194 334 E C 2.129 178.693 176.600 -0.059 0.000 0.994 334 E CA 1.707 58.065 56.400 -0.070 0.000 0.801 334 E CB -0.218 29.451 29.700 -0.053 0.000 0.743 334 E HN 0.927 nan 8.360 nan 0.000 0.453 335 E N 0.907 121.070 120.200 -0.062 0.000 2.031 335 E HA -0.195 4.158 4.350 0.006 0.000 0.193 335 E C 1.595 178.160 176.600 -0.058 0.000 0.994 335 E CA 1.305 57.673 56.400 -0.053 0.000 0.800 335 E CB -0.286 29.383 29.700 -0.051 0.000 0.752 335 E HN 0.093 nan 8.360 nan 0.000 0.447 336 D N 0.947 121.305 120.400 -0.070 0.000 2.149 336 D HA -0.123 4.521 4.640 0.006 0.000 0.198 336 D C 2.268 178.523 176.300 -0.074 0.000 0.990 336 D CA 1.303 55.258 54.000 -0.075 0.000 0.839 336 D CB 0.009 40.757 40.800 -0.086 0.000 0.948 336 D HN 0.140 nan 8.370 nan 0.000 0.460 337 V N 1.345 121.215 119.914 -0.073 0.000 2.270 337 V HA -0.207 3.916 4.120 0.006 0.000 0.245 337 V C 2.401 178.452 176.094 -0.071 0.000 1.043 337 V CA 1.454 63.711 62.300 -0.072 0.000 1.014 337 V CB -0.358 31.431 31.823 -0.058 0.000 0.645 337 V HN 0.116 nan 8.190 nan 0.000 0.447 338 K N -0.045 120.322 120.400 -0.055 0.000 2.103 338 K HA -0.211 4.112 4.320 0.006 0.000 0.207 338 K C 2.291 178.864 176.600 -0.045 0.000 1.048 338 K CA 1.394 57.653 56.287 -0.046 0.000 0.930 338 K CB -0.283 32.197 32.500 -0.033 0.000 0.716 338 K HN 0.264 nan 8.250 nan 0.000 0.444 339 R N 1.144 121.616 120.500 -0.047 0.000 2.341 339 R HA -0.078 4.266 4.340 0.006 0.000 0.213 339 R C 1.714 177.991 176.300 -0.039 0.000 1.082 339 R CA 0.653 56.729 56.100 -0.040 0.000 1.017 339 R CB -0.033 30.240 30.300 -0.045 0.000 0.860 339 R HN 0.210 nan 8.270 nan 0.000 0.473 340 I N -0.039 120.496 120.570 -0.058 0.000 2.368 340 I HA -0.084 4.090 4.170 0.006 0.000 0.238 340 I C 1.320 177.416 176.117 -0.035 0.000 1.076 340 I CA 0.219 61.484 61.300 -0.058 0.000 1.397 340 I CB 0.055 37.986 38.000 -0.114 0.000 1.141 340 I HN 0.076 nan 8.210 nan 0.000 0.430 341 I N 3.496 124.006 120.570 -0.100 0.000 2.453 341 I HA -0.046 4.128 4.170 0.006 0.000 0.300 341 I C -0.560 175.584 176.117 0.044 0.000 1.159 341 I CA 0.157 61.454 61.300 -0.003 0.000 1.379 341 I CB -0.891 37.062 38.000 -0.078 0.000 1.460 341 I HN 0.408 nan 8.210 nan 0.000 0.601 347 G N 1.837 110.647 108.800 0.016 0.000 4.248 347 G HA2 -0.405 3.559 3.960 0.006 0.000 0.339 347 G HA3 -0.405 3.559 3.960 0.006 0.000 0.339 347 G C 0.469 175.375 174.900 0.009 0.000 1.818 347 G CA 1.770 46.879 45.100 0.014 0.000 1.889 347 G HN 0.897 nan 8.290 nan 0.000 0.876 348 E N 1.575 121.781 120.200 0.010 0.000 2.330 348 E HA 0.469 4.823 4.350 0.006 0.000 0.256 348 E C 0.614 177.212 176.600 -0.002 0.000 1.146 348 E CA -0.122 56.281 56.400 0.005 0.000 0.945 348 E CB 0.522 30.227 29.700 0.009 0.000 1.182 348 E HN 0.529 nan 8.360 nan 0.000 0.480 349 D N 0.315 120.711 120.400 -0.007 0.000 2.363 349 D HA -0.121 4.522 4.640 0.006 0.000 0.240 349 D C 0.529 176.818 176.300 -0.019 0.000 1.236 349 D CA 0.028 54.021 54.000 -0.012 0.000 0.927 349 D CB 0.704 41.496 40.800 -0.014 0.000 1.150 349 D HN 0.574 nan 8.370 nan 0.000 0.458 350 Q N 0.108 119.894 119.800 -0.024 0.000 2.522 350 Q HA -0.165 4.179 4.340 0.006 0.000 0.216 350 Q C 1.763 177.743 176.000 -0.034 0.000 0.986 350 Q CA 1.052 56.834 55.803 -0.035 0.000 0.901 350 Q CB -0.172 28.546 28.738 -0.034 0.000 0.954 350 Q HN 0.598 nan 8.270 nan 0.000 0.502 351 C N 0.012 119.300 119.300 -0.020 0.000 2.602 351 C HA -0.016 4.447 4.460 0.006 0.000 0.282 351 C C 1.511 176.514 174.990 0.021 0.000 1.313 351 C CA 0.882 59.897 59.018 -0.005 0.000 1.699 351 C CB -0.517 27.215 27.740 -0.014 0.000 2.124 351 C HN 0.576 nan 8.230 nan 0.000 0.509 352 D N 0.648 121.056 120.400 0.013 0.000 2.403 352 D HA -0.076 4.568 4.640 0.006 0.000 0.227 352 D C 1.864 178.219 176.300 0.091 0.000 0.995 352 D CA 0.648 54.684 54.000 0.059 0.000 0.928 352 D CB 0.070 40.886 40.800 0.026 0.000 0.887 352 D HN 0.400 nan 8.370 nan 0.000 0.529 353 V N 0.391 120.302 119.914 -0.004 0.000 2.374 353 V HA -0.100 4.023 4.120 0.006 0.000 0.241 353 V C 2.214 178.163 176.094 -0.241 0.000 1.034 353 V CA 1.070 63.285 62.300 -0.141 0.000 1.037 353 V CB -0.171 31.539 31.823 -0.188 0.000 0.682 353 V HN 0.135 nan 8.190 nan 0.000 0.463 354 R N -0.481 119.949 120.500 -0.117 0.000 2.159 354 R HA -0.185 4.159 4.340 0.006 0.000 0.237 354 R C 2.191 178.551 176.300 0.101 0.000 1.131 354 R CA 1.802 57.894 56.100 -0.013 0.000 0.982 354 R CB -0.575 29.746 30.300 0.035 0.000 0.868 354 R HN 0.540 nan 8.270 nan 0.000 0.453 355 F N 1.796 121.735 119.950 -0.018 0.000 2.206 355 F HA -0.047 4.483 4.527 0.006 0.000 0.298 355 F C 2.513 178.340 175.800 0.045 0.000 1.090 355 F CA 1.116 59.131 58.000 0.024 0.000 1.323 355 F CB -0.073 38.939 39.000 0.020 0.000 1.028 355 F HN -0.242 nan 8.300 nan 0.000 0.492 356 R N -0.869 119.652 120.500 0.035 0.000 2.092 356 R HA -0.126 4.218 4.340 0.006 0.000 0.231 356 R C 2.254 178.586 176.300 0.053 0.000 1.119 356 R CA 1.729 57.820 56.100 -0.014 0.000 0.970 356 R CB -0.482 29.873 30.300 0.091 0.000 0.864 356 R HN 0.487 nan 8.270 nan 0.000 0.440 357 H N -0.353 118.707 119.070 -0.016 0.000 2.299 357 H HA -0.077 4.482 4.556 0.006 0.000 0.302 357 H C 2.236 177.539 175.328 -0.043 0.000 1.078 357 H CA 1.406 57.458 56.048 0.006 0.000 1.323 357 H CB 0.067 29.884 29.762 0.093 0.000 1.381 357 H HN 0.160 nan 8.280 nan 0.000 0.498 358 I N 0.932 121.546 120.570 0.074 0.000 2.127 358 I HA -0.288 3.886 4.170 0.006 0.000 0.241 358 I C 2.852 178.895 176.117 -0.123 0.000 1.075 358 I CA 1.859 63.144 61.300 -0.024 0.000 1.334 358 I CB -0.430 37.535 38.000 -0.059 0.000 1.040 358 I HN 0.471 nan 8.210 nan 0.000 0.405 359 T N -1.757 112.640 114.554 -0.262 0.000 2.777 359 T HA -0.141 4.213 4.350 0.006 0.000 0.266 359 T C 1.683 176.295 174.700 -0.146 0.000 1.040 359 T CA 1.004 62.946 62.100 -0.264 0.000 1.141 359 T CB -0.390 68.187 68.868 -0.486 0.000 0.868 359 T HN 0.343 nan 8.240 nan 0.000 0.444 360 E N 1.241 121.375 120.200 -0.110 0.000 2.047 360 E HA -0.016 4.338 4.350 0.006 0.000 0.191 360 E C 2.361 178.914 176.600 -0.078 0.000 0.987 360 E CA 1.208 57.566 56.400 -0.070 0.000 0.799 360 E CB -0.325 29.355 29.700 -0.034 0.000 0.752 360 E HN 0.580 nan 8.360 nan 0.000 0.449 361 I N 1.216 121.735 120.570 -0.085 0.000 2.286 361 I HA -0.223 3.950 4.170 0.006 0.000 0.248 361 I C 2.403 178.448 176.117 -0.120 0.000 1.115 361 I CA 1.089 62.320 61.300 -0.115 0.000 1.392 361 I CB -0.483 37.422 38.000 -0.157 0.000 1.065 361 I HN 0.040 nan 8.210 nan 0.000 0.418 362 T N 1.248 115.737 114.554 -0.109 0.000 2.833 362 T HA -0.103 4.251 4.350 0.006 0.000 0.269 362 T C 1.905 176.586 174.700 -0.032 0.000 1.054 362 T CA 1.212 63.271 62.100 -0.068 0.000 1.135 362 T CB -0.229 68.626 68.868 -0.021 0.000 0.869 362 T HN 0.272 nan 8.240 nan 0.000 0.466 363 I N 0.718 121.272 120.570 -0.026 0.000 2.226 363 I HA -0.153 4.021 4.170 0.006 0.000 0.245 363 I C 2.191 178.303 176.117 -0.008 0.000 1.100 363 I CA 1.233 62.566 61.300 0.056 0.000 1.374 363 I CB -0.388 37.607 38.000 -0.009 0.000 1.057 363 I HN 0.232 nan 8.210 nan 0.000 0.413 364 L N -0.127 121.056 121.223 -0.068 0.000 2.046 364 L HA -0.191 4.153 4.340 0.006 0.000 0.208 364 L C 2.638 179.484 176.870 -0.039 0.000 1.077 364 L CA 1.486 56.279 54.840 -0.078 0.000 0.747 364 L CB -1.171 40.836 42.059 -0.086 0.000 0.896 364 L HN 0.249 nan 8.230 nan 0.000 0.432 365 T N -0.194 114.338 114.554 -0.037 0.000 2.684 365 T HA -0.177 4.177 4.350 0.006 0.000 0.267 365 T C 2.026 176.732 174.700 0.010 0.000 1.036 365 T CA 1.524 63.610 62.100 -0.024 0.000 1.148 365 T CB -0.303 68.540 68.868 -0.043 0.000 0.863 365 T HN 0.072 nan 8.240 nan 0.000 0.436 366 V N 1.406 121.347 119.914 0.044 0.000 2.343 366 V HA -0.214 3.910 4.120 0.006 0.000 0.247 366 V C 2.642 178.781 176.094 0.075 0.000 1.051 366 V CA 1.647 63.988 62.300 0.068 0.000 1.036 366 V CB -0.719 31.138 31.823 0.056 0.000 0.654 366 V HN 0.508 nan 8.190 nan 0.000 0.451 367 Q N -0.725 119.119 119.800 0.074 0.000 2.061 367 Q HA -0.240 4.104 4.340 0.006 0.000 0.204 367 Q C 2.270 178.255 176.000 -0.025 0.000 0.984 367 Q CA 1.533 57.337 55.803 0.001 0.000 0.846 367 Q CB -0.302 28.383 28.738 -0.088 0.000 0.902 367 Q HN 0.386 nan 8.270 nan 0.000 0.421 368 L N 0.389 121.611 121.223 -0.002 0.000 2.079 368 L HA -0.186 4.157 4.340 0.006 0.000 0.210 368 L C 2.091 178.941 176.870 -0.033 0.000 1.081 368 L CA 1.577 56.434 54.840 0.029 0.000 0.752 368 L CB -0.737 41.366 42.059 0.072 0.000 0.896 368 L HN 0.283 nan 8.230 nan 0.000 0.433 369 I N -1.656 118.897 120.570 -0.029 0.000 2.179 369 I HA -0.291 3.882 4.170 0.006 0.000 0.242 369 I C 2.359 178.430 176.117 -0.076 0.000 1.088 369 I CA 0.874 62.151 61.300 -0.037 0.000 1.357 369 I CB -0.336 37.648 38.000 -0.027 0.000 1.051 369 I HN 0.018 nan 8.210 nan 0.000 0.409 370 V N 0.532 120.384 119.914 -0.102 0.000 2.343 370 V HA -0.240 3.884 4.120 0.006 0.000 0.247 370 V C 2.516 178.425 176.094 -0.307 0.000 1.051 370 V CA 1.667 63.861 62.300 -0.177 0.000 1.036 370 V CB -0.632 31.129 31.823 -0.104 0.000 0.654 370 V HN 0.390 nan 8.190 nan 0.000 0.451 371 E N -0.384 119.618 120.200 -0.331 0.000 2.058 371 E HA -0.236 4.118 4.350 0.006 0.000 0.194 371 E C 1.986 178.098 176.600 -0.813 0.000 0.997 371 E CA 1.549 57.600 56.400 -0.582 0.000 0.801 371 E CB -0.466 28.813 29.700 -0.702 0.000 0.746 371 E HN 0.644 nan 8.360 nan 0.000 0.450 372 F N 1.332 120.795 119.950 -0.811 0.000 2.102 372 F HA -0.181 4.349 4.527 0.005 0.000 0.298 372 F C 2.231 177.713 175.800 -0.530 0.000 1.105 372 F CA 1.682 59.314 58.000 -0.614 0.000 1.239 372 F CB -0.360 38.472 39.000 -0.281 0.000 0.991 372 F HN -0.003 nan 8.300 nan 0.000 0.474 373 A N 0.438 123.018 122.820 -0.401 0.000 1.858 373 A HA -0.224 4.099 4.320 0.006 0.000 0.216 373 A C 2.234 179.205 177.584 -1.023 0.000 1.190 373 A CA 1.920 53.581 52.037 -0.627 0.000 0.617 373 A CB -0.871 17.811 19.000 -0.531 0.000 0.827 373 A HN 0.445 nan 8.150 nan 0.000 0.443 374 K N -0.684 119.092 120.400 -1.040 0.000 2.173 374 K HA -0.175 4.149 4.320 0.006 0.000 0.207 374 K C 1.772 178.020 176.600 -0.587 0.000 1.046 374 K CA 1.680 57.391 56.287 -0.959 0.000 0.929 374 K CB -0.172 32.009 32.500 -0.531 0.000 0.720 374 K HN 0.409 nan 8.250 nan 0.000 0.453 375 R N 0.338 120.433 120.500 -0.676 0.000 2.359 375 R HA 0.176 4.520 4.340 0.006 0.000 0.231 375 R C -0.015 175.970 176.300 -0.525 0.000 0.913 375 R CA -0.160 55.540 56.100 -0.666 0.000 1.075 375 R CB 0.183 29.773 30.300 -1.183 0.000 1.087 375 R HN 0.071 nan 8.270 nan 0.000 0.515 376 L N 2.703 123.708 121.223 -0.365 0.000 2.367 376 L HA 0.216 4.560 4.340 0.006 0.000 0.275 376 L C -2.091 174.937 176.870 0.263 0.000 1.129 376 L CA -2.042 52.786 54.840 -0.021 0.000 0.839 376 L CB 0.561 42.632 42.059 0.020 0.000 1.133 376 L HN -0.295 nan 8.230 nan 0.000 0.453 377 P HA 0.020 nan 4.420 nan 0.000 0.261 377 P C 0.715 178.165 177.300 0.251 0.000 1.183 377 P CA 0.877 64.127 63.100 0.251 0.000 0.761 377 P CB 0.799 32.621 31.700 0.203 0.000 0.785 378 G N 2.701 111.597 108.800 0.160 0.000 2.349 378 G HA2 -0.351 3.613 3.960 0.006 0.000 0.213 378 G HA3 -0.351 3.613 3.960 0.006 0.000 0.213 378 G C 0.961 175.962 174.900 0.169 0.000 1.044 378 G CA 0.112 45.244 45.100 0.053 0.000 0.633 378 G HN 0.469 nan 8.290 nan 0.000 0.506 379 F N 3.235 123.344 119.950 0.265 0.000 2.091 379 F HA -0.090 4.440 4.527 0.005 0.000 0.299 379 F C 2.569 178.433 175.800 0.107 0.000 1.103 379 F CA 2.835 60.993 58.000 0.264 0.000 1.228 379 F CB -0.071 39.020 39.000 0.152 0.000 0.984 379 F HN 0.343 nan 8.300 nan 0.000 0.477 380 D N -0.169 120.358 120.400 0.212 0.000 2.351 380 D HA -0.192 4.451 4.640 0.006 0.000 0.216 380 D C 1.358 177.655 176.300 -0.006 0.000 0.968 380 D CA 1.082 55.137 54.000 0.091 0.000 0.899 380 D CB -0.865 40.005 40.800 0.116 0.000 0.907 380 D HN 0.366 nan 8.370 nan 0.000 0.514 381 K N -0.275 120.109 120.400 -0.028 0.000 2.444 381 K HA 0.211 4.534 4.320 0.006 0.000 0.193 381 K C 0.501 177.033 176.600 -0.113 0.000 1.024 381 K CA -0.055 56.199 56.287 -0.055 0.000 1.077 381 K CB 0.540 33.009 32.500 -0.051 0.000 0.833 381 K HN 0.211 nan 8.250 nan 0.000 0.517 382 L N 1.270 122.387 121.223 -0.176 0.000 2.375 382 L HA 0.350 4.694 4.340 0.006 0.000 0.268 382 L C 0.257 177.016 176.870 -0.184 0.000 1.058 382 L CA -1.081 53.627 54.840 -0.219 0.000 0.803 382 L CB 0.911 42.784 42.059 -0.311 0.000 1.212 382 L HN -0.071 nan 8.230 nan 0.000 0.451 383 L N 1.105 122.238 121.223 -0.150 0.000 2.439 383 L HA 0.116 4.459 4.340 0.006 0.000 0.269 383 L C 1.426 178.227 176.870 -0.116 0.000 1.179 383 L CA -0.258 54.522 54.840 -0.100 0.000 0.828 383 L CB 0.410 42.428 42.059 -0.069 0.000 1.106 383 L HN 0.605 nan 8.230 nan 0.000 0.467 384 R N 1.853 122.308 120.500 -0.075 0.000 2.113 384 R HA -0.209 4.135 4.340 0.006 0.000 0.244 384 R C 1.800 178.068 176.300 -0.054 0.000 1.142 384 R CA 2.070 58.136 56.100 -0.058 0.000 0.953 384 R CB -0.205 30.083 30.300 -0.021 0.000 0.860 384 R HN 0.702 nan 8.270 nan 0.000 0.438 385 E N -0.325 119.849 120.200 -0.043 0.000 2.085 385 E HA -0.186 4.168 4.350 0.006 0.000 0.194 385 E C 1.532 178.105 176.600 -0.046 0.000 0.994 385 E CA 1.387 57.768 56.400 -0.032 0.000 0.801 385 E CB -0.150 29.537 29.700 -0.022 0.000 0.743 385 E HN 0.429 nan 8.360 nan 0.000 0.453 386 D N 0.556 120.909 120.400 -0.078 0.000 2.183 386 D HA -0.114 4.530 4.640 0.006 0.000 0.203 386 D C 1.949 178.179 176.300 -0.116 0.000 0.969 386 D CA 0.809 54.753 54.000 -0.093 0.000 0.842 386 D CB -0.092 40.633 40.800 -0.124 0.000 0.957 386 D HN 0.232 nan 8.370 nan 0.000 0.484 387 Q N 0.044 119.738 119.800 -0.178 0.000 2.050 387 Q HA -0.121 4.223 4.340 0.006 0.000 0.202 387 Q C 2.251 178.269 176.000 0.030 0.000 0.980 387 Q CA 0.769 56.448 55.803 -0.207 0.000 0.840 387 Q CB 0.084 28.650 28.738 -0.287 0.000 0.898 387 Q HN 0.259 nan 8.270 nan 0.000 0.424 388 I N 0.824 121.405 120.570 0.018 0.000 2.127 388 I HA -0.274 3.900 4.170 0.006 0.000 0.241 388 I C 2.429 178.559 176.117 0.021 0.000 1.075 388 I CA 1.494 62.815 61.300 0.035 0.000 1.334 388 I CB -1.631 36.379 38.000 0.017 0.000 1.040 388 I HN 0.164 nan 8.210 nan 0.000 0.405 389 A N 1.179 123.999 122.820 0.000 0.000 1.892 389 A HA -0.203 4.121 4.320 0.006 0.000 0.218 389 A C 2.430 180.014 177.584 0.000 0.000 1.188 389 A CA 1.645 53.680 52.037 -0.003 0.000 0.631 389 A CB -0.978 18.015 19.000 -0.013 0.000 0.822 389 A HN 0.422 nan 8.150 nan 0.000 0.447 390 L N -0.835 120.388 121.223 -0.001 0.000 2.046 390 L HA -0.184 4.160 4.340 0.006 0.000 0.208 390 L C 2.627 179.501 176.870 0.006 0.000 1.077 390 L CA 1.143 55.980 54.840 -0.004 0.000 0.747 390 L CB -0.610 41.443 42.059 -0.011 0.000 0.896 390 L HN 0.386 nan 8.230 nan 0.000 0.432 391 L N -0.487 120.765 121.223 0.048 0.000 2.046 391 L HA -0.202 4.142 4.340 0.006 0.000 0.208 391 L C 2.807 179.685 176.870 0.013 0.000 1.077 391 L CA 1.157 56.014 54.840 0.028 0.000 0.747 391 L CB -0.554 41.538 42.059 0.054 0.000 0.896 391 L HN 0.229 nan 8.230 nan 0.000 0.432 392 K N 0.306 120.716 120.400 0.017 0.000 2.026 392 K HA -0.139 4.185 4.320 0.006 0.000 0.208 392 K C 2.178 178.808 176.600 0.050 0.000 1.048 392 K CA 1.607 57.911 56.287 0.028 0.000 0.929 392 K CB -0.429 32.082 32.500 0.019 0.000 0.713 392 K HN 0.292 nan 8.250 nan 0.000 0.439 393 A N 1.369 124.194 122.820 0.009 0.000 1.969 393 A HA -0.147 4.177 4.320 0.006 0.000 0.218 393 A C 2.591 180.143 177.584 -0.054 0.000 1.169 393 A CA 1.627 53.650 52.037 -0.023 0.000 0.635 393 A CB -0.820 18.162 19.000 -0.031 0.000 0.810 393 A HN 0.609 nan 8.150 nan 0.000 0.445 394 C N -1.621 117.651 119.300 -0.047 0.000 2.563 394 C HA 0.174 4.637 4.460 0.006 0.000 0.268 394 C C 2.594 177.545 174.990 -0.065 0.000 1.365 394 C CA 0.487 59.456 59.018 -0.082 0.000 1.754 394 C CB -1.157 26.530 27.740 -0.088 0.000 1.932 394 C HN 0.434 nan 8.230 nan 0.000 0.536 395 S N 3.245 118.961 115.700 0.026 0.000 2.404 395 S HA -0.258 4.216 4.470 0.006 0.000 0.230 395 S C 2.135 176.793 174.600 0.097 0.000 1.046 395 S CA 2.607 60.892 58.200 0.142 0.000 1.135 395 S CB -0.975 62.474 63.200 0.416 0.000 1.056 395 S HN 0.969 nan 8.310 nan 0.000 0.426 396 S N 1.690 117.368 115.700 -0.038 0.000 2.419 396 S HA -0.135 4.338 4.470 0.006 0.000 0.235 396 S C 1.601 176.004 174.600 -0.329 0.000 1.019 396 S CA 1.165 59.132 58.200 -0.387 0.000 0.982 396 S CB -0.444 62.227 63.200 -0.880 0.000 0.789 396 S HN 0.597 nan 8.310 nan 0.000 0.490 397 E N 0.855 120.880 120.200 -0.292 0.000 2.030 397 E HA 0.025 4.379 4.350 0.006 0.000 0.189 397 E C 2.174 178.509 176.600 -0.442 0.000 0.974 397 E CA 0.956 57.132 56.400 -0.373 0.000 0.807 397 E CB -0.332 29.168 29.700 -0.335 0.000 0.771 397 E HN 0.326 nan 8.360 nan 0.000 0.451 398 V N 2.962 122.677 119.914 -0.333 0.000 2.453 398 V HA -0.305 3.819 4.120 0.006 0.000 0.252 398 V C 2.536 178.522 176.094 -0.180 0.000 1.068 398 V CA 2.104 64.227 62.300 -0.296 0.000 1.070 398 V CB -0.731 31.015 31.823 -0.129 0.000 0.664 398 V HN 0.438 nan 8.190 nan 0.000 0.461 399 M N -2.101 117.420 119.600 -0.132 0.000 2.374 399 M HA -0.096 4.387 4.480 0.006 0.000 0.264 399 M C 2.000 178.271 176.300 -0.047 0.000 1.067 399 M CA 1.701 56.967 55.300 -0.056 0.000 1.103 399 M CB -0.433 32.164 32.600 -0.006 0.000 1.402 399 M HN 0.151 nan 8.290 nan 0.000 0.444 400 M N 0.414 119.928 119.600 -0.143 0.000 2.229 400 M HA 0.019 4.503 4.480 0.006 0.000 0.264 400 M C 2.034 178.508 176.300 0.290 0.000 1.063 400 M CA 1.523 56.786 55.300 -0.061 0.000 1.114 400 M CB -1.402 30.948 32.600 -0.416 0.000 1.387 400 M HN 0.419 nan 8.290 nan 0.000 0.420 401 F N 0.333 120.385 119.950 0.169 0.000 2.084 401 F HA -0.193 4.336 4.527 0.004 0.000 0.296 401 F C 2.705 178.533 175.800 0.046 0.000 1.111 401 F CA 0.584 58.734 58.000 0.251 0.000 1.224 401 F CB -0.367 38.772 39.000 0.231 0.000 0.991 401 F HN 0.142 nan 8.300 nan 0.000 0.471 402 R N 0.155 120.760 120.500 0.175 0.000 2.103 402 R HA -0.255 4.089 4.340 0.006 0.000 0.242 402 R C 2.220 178.536 176.300 0.027 0.000 1.142 402 R CA 1.897 58.010 56.100 0.021 0.000 0.960 402 R CB -0.484 29.807 30.300 -0.015 0.000 0.858 402 R HN 0.391 nan 8.270 nan 0.000 0.439 403 M N 0.140 119.789 119.600 0.083 0.000 2.099 403 M HA -0.120 4.363 4.480 0.006 0.000 0.262 403 M C 2.232 178.627 176.300 0.159 0.000 1.067 403 M CA 2.067 57.430 55.300 0.105 0.000 1.124 403 M CB -0.144 32.529 32.600 0.122 0.000 1.353 403 M HN 0.176 nan 8.290 nan 0.000 0.410 404 A N 0.702 123.654 122.820 0.221 0.000 1.940 404 A HA -0.187 4.137 4.320 0.006 0.000 0.219 404 A C 2.079 179.743 177.584 0.135 0.000 1.176 404 A CA 1.841 53.999 52.037 0.201 0.000 0.631 404 A CB -0.759 18.396 19.000 0.259 0.000 0.814 404 A HN 0.641 nan 8.150 nan 0.000 0.446 405 R N -1.216 119.269 120.500 -0.024 0.000 2.237 405 R HA 0.023 4.367 4.340 0.006 0.000 0.219 405 R C 0.857 177.146 176.300 -0.019 0.000 1.080 405 R CA 0.635 56.645 56.100 -0.149 0.000 0.995 405 R CB 0.032 30.104 30.300 -0.380 0.000 0.875 405 R HN 0.197 nan 8.270 nan 0.000 0.462 406 R N -0.375 120.158 120.500 0.054 0.000 2.552 406 R HA 0.089 4.432 4.340 0.006 0.000 0.314 406 R C -0.740 175.651 176.300 0.152 0.000 1.041 406 R CA -0.299 55.846 56.100 0.076 0.000 1.076 406 R CB -0.102 30.236 30.300 0.064 0.000 1.290 406 R HN 0.108 nan 8.270 nan 0.000 0.563 407 Y N 1.297 121.620 120.300 0.039 0.000 2.335 407 Y HA 0.195 4.750 4.550 0.008 0.000 0.331 407 Y C -0.432 175.452 175.900 -0.026 0.000 1.094 407 Y CA -1.282 56.835 58.100 0.028 0.000 1.253 407 Y CB 0.792 39.261 38.460 0.016 0.000 1.203 407 Y HN -0.014 nan 8.280 nan 0.000 0.508 408 D N 4.770 124.729 120.400 -0.736 0.000 2.381 408 D HA 0.287 4.931 4.640 0.006 0.000 0.235 408 D C 0.406 176.060 176.300 -1.078 0.000 1.068 408 D CA -0.502 53.105 54.000 -0.655 0.000 0.832 408 D CB 1.293 41.901 40.800 -0.321 0.000 1.101 408 D HN 0.397 nan 8.370 nan 0.000 0.515 409 V N 3.504 122.890 119.914 -0.881 0.000 2.407 409 V HA -0.228 3.896 4.120 0.006 0.000 0.248 409 V C 2.355 178.233 176.094 -0.359 0.000 1.055 409 V CA 1.194 63.095 62.300 -0.665 0.000 1.049 409 V CB -0.753 30.704 31.823 -0.610 0.000 0.662 409 V HN 0.630 nan 8.190 nan 0.000 0.455 410 Q N 1.238 120.870 119.800 -0.280 0.000 2.062 410 Q HA -0.225 4.119 4.340 0.006 0.000 0.209 410 Q C 2.355 178.274 176.000 -0.134 0.000 0.996 410 Q CA 2.765 58.473 55.803 -0.159 0.000 0.859 410 Q CB -0.732 27.931 28.738 -0.126 0.000 0.920 410 Q HN 0.851 nan 8.270 nan 0.000 0.415 411 T N -2.945 111.510 114.554 -0.166 0.000 3.105 411 T HA 0.123 4.477 4.350 0.006 0.000 0.253 411 T C 0.095 174.742 174.700 -0.088 0.000 1.047 411 T CA 0.454 62.491 62.100 -0.105 0.000 0.944 411 T CB 0.161 68.980 68.868 -0.082 0.000 1.016 411 T HN 0.215 nan 8.240 nan 0.000 0.544 412 D N 0.576 120.883 120.400 -0.155 0.000 2.686 412 D HA -0.160 4.484 4.640 0.006 0.000 0.235 412 D C -0.434 175.931 176.300 0.109 0.000 1.160 412 D CA 0.705 54.716 54.000 0.018 0.000 0.645 412 D CB -1.300 39.563 40.800 0.105 0.000 1.039 412 D HN 0.557 nan 8.370 nan 0.000 0.423 413 S N -0.972 114.707 115.700 -0.035 0.000 2.732 413 S HA 0.766 5.239 4.470 0.006 0.000 0.293 413 S C -0.199 174.511 174.600 0.184 0.000 1.159 413 S CA -0.885 57.392 58.200 0.128 0.000 0.847 413 S CB 1.462 64.709 63.200 0.078 0.000 1.169 413 S HN 0.217 nan 8.310 nan 0.000 0.501 414 I N 1.929 122.693 120.570 0.324 0.000 2.406 414 I HA 0.301 4.474 4.170 0.006 0.000 0.290 414 I C -1.116 175.247 176.117 0.410 0.000 0.999 414 I CA -0.765 60.773 61.300 0.396 0.000 1.124 414 I CB 1.289 39.629 38.000 0.566 0.000 1.289 414 I HN 0.263 nan 8.210 nan 0.000 0.441 415 L N 6.916 128.312 121.223 0.289 0.000 2.363 415 L HA 0.292 4.635 4.340 0.006 0.000 0.286 415 L C 0.083 177.172 176.870 0.367 0.000 1.106 415 L CA 0.195 55.194 54.840 0.265 0.000 0.859 415 L CB -1.043 41.090 42.059 0.125 0.000 1.223 415 L HN 0.376 nan 8.230 nan 0.000 0.446 416 F N 1.828 121.834 119.950 0.093 0.000 2.472 416 F HA 0.047 4.578 4.527 0.006 0.000 0.312 416 F C 1.957 177.771 175.800 0.023 0.000 1.256 416 F CA -0.350 57.657 58.000 0.011 0.000 1.275 416 F CB 0.199 39.154 39.000 -0.076 0.000 1.228 416 F HN 0.156 nan 8.300 nan 0.000 0.567 417 V N 1.098 121.100 119.914 0.146 0.000 2.282 417 V HA -0.340 3.784 4.120 0.006 0.000 0.249 417 V C 1.796 177.957 176.094 0.111 0.000 1.057 417 V CA 2.188 64.545 62.300 0.095 0.000 1.032 417 V CB -0.806 31.043 31.823 0.042 0.000 0.645 417 V HN 0.786 nan 8.190 nan 0.000 0.447 418 N N 0.487 119.267 118.700 0.132 0.000 2.471 418 N HA -0.099 4.644 4.740 0.006 0.000 0.205 418 N C 0.423 175.999 175.510 0.110 0.000 1.251 418 N CA 0.599 53.710 53.050 0.102 0.000 0.843 418 N CB -0.632 37.908 38.487 0.087 0.000 1.044 418 N HN 0.607 nan 8.380 nan 0.000 0.461 419 N N -0.757 118.017 118.700 0.124 0.000 2.895 419 N HA -0.190 4.553 4.740 0.006 0.000 0.237 419 N C -0.580 174.994 175.510 0.107 0.000 0.934 419 N CA 0.985 54.096 53.050 0.100 0.000 0.984 419 N CB -1.055 37.467 38.487 0.058 0.000 1.089 419 N HN 0.477 nan 8.380 nan 0.000 0.604 420 Q N 1.626 121.510 119.800 0.139 0.000 2.263 420 Q HA 0.162 4.506 4.340 0.006 0.000 0.270 420 Q C -2.119 173.957 176.000 0.127 0.000 1.104 420 Q CA -0.869 54.990 55.803 0.093 0.000 0.909 420 Q CB 0.506 29.312 28.738 0.114 0.000 1.214 420 Q HN 0.311 nan 8.270 nan 0.000 0.400 421 P HA 0.083 nan 4.420 nan 0.000 0.281 421 P C -1.144 176.136 177.300 -0.035 0.000 1.252 421 P CA -0.142 63.000 63.100 0.069 0.000 0.778 421 P CB 0.392 32.104 31.700 0.019 0.000 0.895 422 Y N 1.355 121.547 120.300 -0.181 0.000 2.342 422 Y HA 0.353 4.907 4.550 0.006 0.000 0.334 422 Y C 1.391 177.350 175.900 0.098 0.000 1.067 422 Y CA 0.189 58.164 58.100 -0.207 0.000 1.128 422 Y CB 1.740 39.818 38.460 -0.637 0.000 1.200 422 Y HN 0.432 nan 8.280 nan 0.000 0.464 423 S N 2.307 118.126 115.700 0.197 0.000 2.823 423 S HA 0.561 5.035 4.470 0.006 0.000 0.316 423 S C 0.918 175.687 174.600 0.281 0.000 1.116 423 S CA -0.990 57.339 58.200 0.215 0.000 0.911 423 S CB 1.558 64.811 63.200 0.088 0.000 1.276 423 S HN 0.671 nan 8.310 nan 0.000 0.565 424 R N 0.870 121.477 120.500 0.178 0.000 2.096 424 R HA -0.112 4.232 4.340 0.006 0.000 0.240 424 R C 1.505 177.903 176.300 0.164 0.000 1.139 424 R CA 2.117 58.309 56.100 0.154 0.000 0.952 424 R CB -0.820 29.535 30.300 0.091 0.000 0.854 424 R HN 0.665 nan 8.270 nan 0.000 0.436 425 D N 0.492 120.954 120.400 0.103 0.000 2.104 425 D HA -0.118 4.525 4.640 0.006 0.000 0.194 425 D C 2.026 178.364 176.300 0.062 0.000 0.994 425 D CA 1.560 55.597 54.000 0.062 0.000 0.830 425 D CB -0.152 40.658 40.800 0.016 0.000 0.959 425 D HN 0.155 nan 8.370 nan 0.000 0.452 426 S N 0.402 116.130 115.700 0.046 0.000 2.353 426 S HA -0.188 4.285 4.470 0.006 0.000 0.222 426 S C 2.043 176.695 174.600 0.087 0.000 1.035 426 S CA 0.965 59.143 58.200 -0.037 0.000 1.025 426 S CB -0.659 62.412 63.200 -0.215 0.000 0.902 426 S HN 0.314 nan 8.310 nan 0.000 0.440 427 Y N 1.987 122.372 120.300 0.142 0.000 2.224 427 Y HA -0.097 4.458 4.550 0.008 0.000 0.289 427 Y C 2.559 178.534 175.900 0.125 0.000 1.146 427 Y CA 1.038 59.242 58.100 0.172 0.000 1.182 427 Y CB -0.638 37.923 38.460 0.169 0.000 0.983 427 Y HN 0.222 nan 8.280 nan 0.000 0.524 428 N N 0.296 119.142 118.700 0.243 0.000 2.084 428 N HA -0.174 4.570 4.740 0.006 0.000 0.190 428 N C 1.610 177.183 175.510 0.104 0.000 1.030 428 N CA 1.301 54.440 53.050 0.148 0.000 0.849 428 N CB -0.419 38.129 38.487 0.103 0.000 1.012 428 N HN 0.255 nan 8.380 nan 0.000 0.423 429 L N -0.437 120.832 121.223 0.078 0.000 2.127 429 L HA -0.093 4.250 4.340 0.006 0.000 0.211 429 L C 2.019 178.927 176.870 0.063 0.000 1.089 429 L CA 1.139 56.005 54.840 0.043 0.000 0.757 429 L CB -0.479 41.584 42.059 0.006 0.000 0.899 429 L HN 0.241 nan 8.230 nan 0.000 0.434 430 A N -0.526 122.359 122.820 0.109 0.000 2.238 430 A HA 0.281 4.605 4.320 0.006 0.000 0.208 430 A C 1.642 179.341 177.584 0.191 0.000 1.177 430 A CA 0.739 52.880 52.037 0.173 0.000 0.804 430 A CB -0.336 18.783 19.000 0.198 0.000 0.823 430 A HN 0.520 nan 8.150 nan 0.000 0.482 431 G N -1.407 107.472 108.800 0.131 0.000 2.142 431 G HA2 -0.208 3.755 3.960 0.006 0.000 0.225 431 G HA3 -0.208 3.755 3.960 0.006 0.000 0.225 431 G C 0.173 175.165 174.900 0.153 0.000 1.015 431 G CA 0.329 45.483 45.100 0.091 0.000 0.716 431 G HN 0.467 nan 8.290 nan 0.000 0.508 432 M N 0.453 120.182 119.600 0.215 0.000 3.320 432 M HA 0.332 4.816 4.480 0.006 0.000 0.414 432 M C 1.619 178.053 176.300 0.223 0.000 1.553 432 M CA 0.381 55.828 55.300 0.245 0.000 0.742 432 M CB 1.065 33.885 32.600 0.368 0.000 1.434 432 M HN 0.215 nan 8.290 nan 0.000 0.505 433 G N 0.276 109.170 108.800 0.156 0.000 2.712 433 G HA2 -0.045 3.918 3.960 0.006 0.000 0.212 433 G HA3 -0.045 3.918 3.960 0.006 0.000 0.212 433 G C 1.048 175.989 174.900 0.068 0.000 1.142 433 G CA 0.312 45.483 45.100 0.119 0.000 0.789 433 G HN 0.443 nan 8.290 nan 0.000 0.535 434 E N 0.323 120.561 120.200 0.063 0.000 2.110 434 E HA -0.094 4.260 4.350 0.006 0.000 0.193 434 E C 2.630 179.238 176.600 0.013 0.000 0.988 434 E CA 1.729 58.150 56.400 0.035 0.000 0.804 434 E CB -0.066 29.656 29.700 0.036 0.000 0.745 434 E HN 0.519 nan 8.360 nan 0.000 0.458 435 T N -1.825 112.734 114.554 0.008 0.000 3.001 435 T HA 0.102 4.456 4.350 0.006 0.000 0.251 435 T C 1.709 176.371 174.700 -0.063 0.000 1.040 435 T CA -0.285 61.798 62.100 -0.029 0.000 0.985 435 T CB -0.012 68.831 68.868 -0.042 0.000 1.011 435 T HN 0.019 nan 8.240 nan 0.000 0.509 436 I N 2.404 122.924 120.570 -0.083 0.000 2.236 436 I HA -0.164 4.010 4.170 0.006 0.000 0.249 436 I C 2.166 178.223 176.117 -0.100 0.000 1.102 436 I CA 1.533 62.718 61.300 -0.192 0.000 1.365 436 I CB -0.350 37.532 38.000 -0.196 0.000 1.051 436 I HN 0.145 nan 8.210 nan 0.000 0.420 437 E N 0.608 120.787 120.200 -0.035 0.000 2.038 437 E HA -0.223 4.131 4.350 0.006 0.000 0.195 437 E C 1.988 178.603 176.600 0.025 0.000 1.000 437 E CA 1.646 58.047 56.400 0.002 0.000 0.803 437 E CB -0.553 29.149 29.700 0.002 0.000 0.750 437 E HN 0.561 nan 8.360 nan 0.000 0.448 438 D N 0.209 120.611 120.400 0.003 0.000 2.144 438 D HA -0.137 4.507 4.640 0.006 0.000 0.199 438 D C 2.034 178.381 176.300 0.078 0.000 0.984 438 D CA 0.466 54.486 54.000 0.032 0.000 0.834 438 D CB -0.041 40.747 40.800 -0.021 0.000 0.955 438 D HN 0.057 nan 8.370 nan 0.000 0.465 439 L N 0.617 121.840 121.223 0.001 0.000 1.994 439 L HA -0.144 4.200 4.340 0.006 0.000 0.208 439 L C 2.314 179.207 176.870 0.038 0.000 1.071 439 L CA 1.074 55.912 54.840 -0.002 0.000 0.745 439 L CB -0.967 41.023 42.059 -0.115 0.000 0.892 439 L HN 0.067 nan 8.230 nan 0.000 0.431 440 L N -1.103 120.115 121.223 -0.009 0.000 2.083 440 L HA -0.239 4.105 4.340 0.006 0.000 0.209 440 L C 2.588 179.400 176.870 -0.096 0.000 1.083 440 L CA 1.705 56.516 54.840 -0.048 0.000 0.752 440 L CB -1.304 40.771 42.059 0.026 0.000 0.899 440 L HN 0.452 nan 8.230 nan 0.000 0.433 441 H N -1.474 117.566 119.070 -0.051 0.000 2.352 441 H HA -0.270 4.289 4.556 0.005 0.000 0.299 441 H C 2.102 177.412 175.328 -0.030 0.000 1.097 441 H CA 2.016 58.043 56.048 -0.036 0.000 1.311 441 H CB -0.262 29.505 29.762 0.007 0.000 1.377 441 H HN 0.241 nan 8.280 nan 0.000 0.504 442 F N 0.385 120.281 119.950 -0.090 0.000 2.134 442 F HA -0.216 4.313 4.527 0.004 0.000 0.299 442 F C 2.348 178.041 175.800 -0.177 0.000 1.097 442 F CA 1.482 59.421 58.000 -0.102 0.000 1.264 442 F CB -0.977 38.010 39.000 -0.022 0.000 1.001 442 F HN 0.315 nan 8.300 nan 0.000 0.479 443 C N 0.759 119.892 119.300 -0.278 0.000 2.413 443 C HA -0.178 4.286 4.460 0.006 0.000 0.276 443 C C 2.802 177.407 174.990 -0.642 0.000 1.248 443 C CA 1.300 60.004 59.018 -0.524 0.000 1.742 443 C CB -1.384 25.878 27.740 -0.797 0.000 2.017 443 C HN 0.453 nan 8.230 nan 0.000 0.481 444 R N 0.101 120.218 120.500 -0.638 0.000 2.066 444 R HA -0.108 4.236 4.340 0.006 0.000 0.232 444 R C 2.290 178.450 176.300 -0.234 0.000 1.131 444 R CA 1.869 57.757 56.100 -0.353 0.000 0.955 444 R CB -0.825 29.313 30.300 -0.270 0.000 0.851 444 R HN 0.495 nan 8.270 nan 0.000 0.432 445 T N 1.201 115.519 114.554 -0.393 0.000 2.635 445 T HA -0.192 4.162 4.350 0.006 0.000 0.267 445 T C 1.851 176.380 174.700 -0.284 0.000 1.040 445 T CA 1.445 63.347 62.100 -0.329 0.000 1.156 445 T CB -0.090 68.564 68.868 -0.355 0.000 0.863 445 T HN 0.089 nan 8.240 nan 0.000 0.430 446 M N -0.024 119.321 119.600 -0.425 0.000 2.080 446 M HA -0.086 4.398 4.480 0.006 0.000 0.260 446 M C 2.138 178.365 176.300 -0.121 0.000 1.068 446 M CA 1.557 56.656 55.300 -0.335 0.000 1.109 446 M CB -1.229 31.140 32.600 -0.385 0.000 1.342 446 M HN 0.379 nan 8.290 nan 0.000 0.405 447 Y N 1.555 121.766 120.300 -0.148 0.000 2.128 447 Y HA -0.308 4.246 4.550 0.005 0.000 0.284 447 Y C 2.757 178.635 175.900 -0.036 0.000 1.154 447 Y CA 2.585 60.670 58.100 -0.026 0.000 1.149 447 Y CB -0.311 38.185 38.460 0.061 0.000 0.976 447 Y HN 0.432 nan 8.280 nan 0.000 0.505 448 S N -0.132 115.533 115.700 -0.059 0.000 2.440 448 S HA -0.249 4.225 4.470 0.006 0.000 0.238 448 S C 1.753 176.249 174.600 -0.173 0.000 1.010 448 S CA 1.600 59.724 58.200 -0.127 0.000 0.972 448 S CB -0.656 62.522 63.200 -0.037 0.000 0.774 448 S HN 0.611 nan 8.310 nan 0.000 0.501 449 M N 0.455 119.954 119.600 -0.169 0.000 2.618 449 M HA 0.258 4.742 4.480 0.006 0.000 0.240 449 M C 0.129 176.333 176.300 -0.160 0.000 1.123 449 M CA 0.066 55.276 55.300 -0.150 0.000 1.060 449 M CB -0.170 32.337 32.600 -0.155 0.000 1.535 449 M HN 0.194 nan 8.290 nan 0.000 0.507 450 R N 0.594 120.965 120.500 -0.215 0.000 3.251 450 R HA -0.131 4.213 4.340 0.006 0.000 0.249 450 R C -0.917 175.321 176.300 -0.103 0.000 0.949 450 R CA -0.096 55.895 56.100 -0.183 0.000 0.645 450 R CB -2.294 27.915 30.300 -0.152 0.000 1.065 450 R HN 0.156 nan 8.270 nan 0.000 0.452 451 V N 1.881 121.727 119.914 -0.114 0.000 2.521 451 V HA 0.018 4.142 4.120 0.006 0.000 0.286 451 V C 0.999 177.113 176.094 0.032 0.000 1.034 451 V CA 0.131 62.334 62.300 -0.163 0.000 1.045 451 V CB 1.065 32.550 31.823 -0.562 0.000 0.974 451 V HN 0.364 nan 8.190 nan 0.000 0.480 452 D N 3.721 124.147 120.400 0.043 0.000 2.478 452 D HA 0.183 4.827 4.640 0.006 0.000 0.263 452 D C 0.905 177.299 176.300 0.157 0.000 1.153 452 D CA -0.733 53.337 54.000 0.116 0.000 1.038 452 D CB 0.395 41.262 40.800 0.112 0.000 1.120 452 D HN 0.179 nan 8.370 nan 0.000 0.564 453 N N -0.249 118.517 118.700 0.110 0.000 2.094 453 N HA -0.192 4.552 4.740 0.006 0.000 0.191 453 N C 1.703 177.229 175.510 0.026 0.000 1.023 453 N CA 1.891 54.989 53.050 0.080 0.000 0.857 453 N CB -0.723 37.794 38.487 0.051 0.000 1.013 453 N HN 0.632 nan 8.380 nan 0.000 0.426 454 A N 1.475 124.237 122.820 -0.096 0.000 1.873 454 A HA -0.140 4.184 4.320 0.006 0.000 0.215 454 A C 2.120 179.531 177.584 -0.289 0.000 1.186 454 A CA 1.388 53.252 52.037 -0.288 0.000 0.616 454 A CB -0.522 18.021 19.000 -0.762 0.000 0.823 454 A HN 0.359 nan 8.150 nan 0.000 0.442 455 E N -1.366 118.660 120.200 -0.289 0.000 2.085 455 E HA -0.224 4.129 4.350 0.006 0.000 0.194 455 E C 1.853 178.331 176.600 -0.204 0.000 0.994 455 E CA 1.556 57.827 56.400 -0.216 0.000 0.801 455 E CB -0.358 29.241 29.700 -0.167 0.000 0.743 455 E HN 0.792 nan 8.360 nan 0.000 0.453 456 Y N 0.757 120.928 120.300 -0.214 0.000 2.181 456 Y HA -0.257 4.298 4.550 0.008 0.000 0.288 456 Y C 2.500 178.291 175.900 -0.183 0.000 1.146 456 Y CA 1.147 59.065 58.100 -0.303 0.000 1.164 456 Y CB -0.213 38.090 38.460 -0.262 0.000 0.982 456 Y HN 0.063 nan 8.280 nan 0.000 0.515 457 A N -0.199 122.678 122.820 0.095 0.000 1.858 457 A HA -0.176 4.148 4.320 0.006 0.000 0.216 457 A C 2.083 179.783 177.584 0.194 0.000 1.190 457 A CA 1.535 53.677 52.037 0.174 0.000 0.617 457 A CB -0.948 18.181 19.000 0.214 0.000 0.827 457 A HN 0.335 nan 8.150 nan 0.000 0.443 458 L N -0.978 120.311 121.223 0.110 0.000 1.989 458 L HA -0.159 4.185 4.340 0.006 0.000 0.211 458 L C 2.520 179.465 176.870 0.124 0.000 1.071 458 L CA 1.524 56.449 54.840 0.143 0.000 0.749 458 L CB -1.587 40.535 42.059 0.106 0.000 0.890 458 L HN 0.327 nan 8.230 nan 0.000 0.431 459 L N -0.471 120.785 121.223 0.056 0.000 2.043 459 L HA -0.224 4.120 4.340 0.006 0.000 0.212 459 L C 2.550 179.581 176.870 0.268 0.000 1.075 459 L CA 1.924 56.815 54.840 0.085 0.000 0.752 459 L CB -1.109 40.861 42.059 -0.147 0.000 0.891 459 L HN 0.293 nan 8.230 nan 0.000 0.432 460 T N -0.659 114.066 114.554 0.285 0.000 2.684 460 T HA -0.210 4.144 4.350 0.006 0.000 0.267 460 T C 1.916 176.737 174.700 0.201 0.000 1.036 460 T CA 1.413 63.719 62.100 0.344 0.000 1.148 460 T CB -0.503 68.486 68.868 0.202 0.000 0.863 460 T HN 0.469 nan 8.240 nan 0.000 0.436 461 A N 1.180 124.091 122.820 0.152 0.000 1.883 461 A HA -0.069 4.255 4.320 0.006 0.000 0.217 461 A C 2.319 179.891 177.584 -0.019 0.000 1.186 461 A CA 1.421 53.403 52.037 -0.091 0.000 0.624 461 A CB -0.912 17.762 19.000 -0.542 0.000 0.822 461 A HN 0.522 nan 8.150 nan 0.000 0.444 462 I N -0.485 120.133 120.570 0.080 0.000 2.208 462 I HA -0.243 3.931 4.170 0.006 0.000 0.245 462 I C 2.353 178.547 176.117 0.129 0.000 1.097 462 I CA 1.242 62.642 61.300 0.166 0.000 1.363 462 I CB -0.262 37.837 38.000 0.165 0.000 1.051 462 I HN 0.176 nan 8.210 nan 0.000 0.413 463 V N 1.040 121.014 119.914 0.100 0.000 2.358 463 V HA -0.273 3.851 4.120 0.006 0.000 0.246 463 V C 2.271 178.346 176.094 -0.032 0.000 1.047 463 V CA 1.844 64.164 62.300 0.032 0.000 1.035 463 V CB -0.381 31.439 31.823 -0.005 0.000 0.658 463 V HN 0.332 nan 8.190 nan 0.000 0.452 464 I N -0.975 119.537 120.570 -0.096 0.000 2.286 464 I HA -0.210 3.964 4.170 0.006 0.000 0.248 464 I C 1.140 177.063 176.117 -0.322 0.000 1.115 464 I CA 1.709 62.853 61.300 -0.260 0.000 1.392 464 I CB -0.230 37.508 38.000 -0.438 0.000 1.065 464 I HN 0.225 nan 8.210 nan 0.000 0.418 465 F N 1.084 121.054 119.950 0.033 0.000 2.894 465 F HA 0.221 4.751 4.527 0.004 0.000 0.310 465 F C 0.745 176.566 175.800 0.036 0.000 1.204 465 F CA -0.363 57.663 58.000 0.044 0.000 1.290 465 F CB -0.125 38.924 39.000 0.081 0.000 1.317 465 F HN -0.156 nan 8.300 nan 0.000 0.545 466 S N 0.038 115.810 115.700 0.120 0.000 2.608 466 S HA 0.232 4.706 4.470 0.006 0.000 0.291 466 S C 0.021 174.656 174.600 0.059 0.000 1.146 466 S CA -0.970 57.279 58.200 0.082 0.000 1.043 466 S CB 1.074 64.294 63.200 0.034 0.000 1.037 466 S HN 0.201 nan 8.310 nan 0.000 0.520 467 E N 2.732 122.962 120.200 0.051 0.000 2.415 467 E HA 0.093 4.447 4.350 0.006 0.000 0.260 467 E C -0.108 176.503 176.600 0.019 0.000 1.016 467 E CA 0.317 56.739 56.400 0.036 0.000 0.924 467 E CB 0.312 30.035 29.700 0.039 0.000 0.961 467 E HN 0.288 nan 8.360 nan 0.000 0.459 468 R N 2.863 123.369 120.500 0.011 0.000 2.854 468 R HA 0.504 4.848 4.340 0.006 0.000 0.271 468 R C -2.369 173.933 176.300 0.004 0.000 0.994 468 R CA -2.204 53.897 56.100 0.001 0.000 0.945 468 R CB 0.515 30.811 30.300 -0.006 0.000 1.194 468 R HN 0.270 nan 8.270 nan 0.000 0.476 469 P HA 0.130 nan 4.420 nan 0.000 0.272 469 P C -0.466 176.838 177.300 0.006 0.000 1.230 469 P CA 0.096 63.200 63.100 0.006 0.000 0.788 469 P CB 0.533 32.236 31.700 0.005 0.000 0.949 470 A N 0.086 122.912 122.820 0.009 0.000 2.846 470 A HA -0.168 4.155 4.320 0.006 0.000 0.287 470 A C -0.269 177.317 177.584 0.003 0.000 1.469 470 A CA 0.205 52.248 52.037 0.008 0.000 0.757 470 A CB -2.412 16.592 19.000 0.007 0.000 1.033 470 A HN 0.376 nan 8.150 nan 0.000 0.516 471 L N -0.364 120.861 121.223 0.004 0.000 2.296 471 L HA 0.642 4.986 4.340 0.006 0.000 0.286 471 L C 1.212 178.082 176.870 -0.001 0.000 1.023 471 L CA -0.101 54.733 54.840 -0.009 0.000 0.812 471 L CB 1.008 43.059 42.059 -0.013 0.000 1.223 471 L HN 0.397 nan 8.230 nan 0.000 0.421 472 I N 1.943 122.504 120.570 -0.014 0.000 2.094 472 I HA -0.119 4.054 4.170 0.006 0.000 0.234 472 I C 0.565 176.694 176.117 0.020 0.000 1.063 472 I CA 1.079 62.385 61.300 0.010 0.000 1.328 472 I CB 0.101 38.102 38.000 0.000 0.000 1.058 472 I HN 0.642 nan 8.210 nan 0.000 0.400 473 E N 1.117 121.265 120.200 -0.087 0.000 2.462 473 E HA 0.147 4.501 4.350 0.006 0.000 0.255 473 E C 1.334 177.626 176.600 -0.514 0.000 1.311 473 E CA -0.020 56.211 56.400 -0.282 0.000 1.629 473 E CB 0.483 29.921 29.700 -0.436 0.000 1.510 473 E HN 0.455 nan 8.360 nan 0.000 0.438 474 G N 2.199 110.891 108.800 -0.180 0.000 2.556 474 G HA2 -0.291 3.672 3.960 0.006 0.000 0.220 474 G HA3 -0.291 3.672 3.960 0.006 0.000 0.220 474 G C 1.315 176.118 174.900 -0.161 0.000 1.156 474 G CA 0.999 46.033 45.100 -0.109 0.000 0.766 474 G HN 0.659 nan 8.290 nan 0.000 0.583 475 W N 1.087 122.399 121.300 0.020 0.000 2.325 475 W HA -0.071 4.591 4.660 0.004 0.000 0.299 475 W C 1.967 178.493 176.519 0.012 0.000 1.215 475 W CA 1.248 58.603 57.345 0.016 0.000 1.244 475 W CB -0.904 28.562 29.460 0.010 0.000 1.140 475 W HN 0.296 nan 8.180 nan 0.000 0.523 476 K N 1.167 120.778 120.400 -1.316 0.000 2.097 476 K HA -0.113 4.211 4.320 0.006 0.000 0.205 476 K C 2.013 178.353 176.600 -0.434 0.000 1.050 476 K CA 1.719 57.364 56.287 -1.070 0.000 0.938 476 K CB -0.054 31.617 32.500 -1.382 0.000 0.718 476 K HN 0.043 nan 8.250 nan 0.000 0.442 477 V N 1.465 121.188 119.914 -0.318 0.000 2.307 477 V HA -0.224 3.900 4.120 0.006 0.000 0.245 477 V C 2.336 178.413 176.094 -0.028 0.000 1.045 477 V CA 2.158 64.403 62.300 -0.090 0.000 1.024 477 V CB -0.540 31.282 31.823 -0.002 0.000 0.651 477 V HN 0.474 nan 8.190 nan 0.000 0.449 478 E N 0.447 120.640 120.200 -0.012 0.000 2.085 478 E HA -0.267 4.087 4.350 0.006 0.000 0.194 478 E C 2.250 178.873 176.600 0.039 0.000 0.994 478 E CA 1.472 57.901 56.400 0.049 0.000 0.801 478 E CB -0.053 29.694 29.700 0.079 0.000 0.743 478 E HN 0.543 nan 8.360 nan 0.000 0.453 479 K N 0.124 120.535 120.400 0.018 0.000 2.097 479 K HA -0.122 4.202 4.320 0.006 0.000 0.206 479 K C 2.262 178.832 176.600 -0.051 0.000 1.049 479 K CA 1.259 57.557 56.287 0.018 0.000 0.933 479 K CB -0.148 32.386 32.500 0.057 0.000 0.717 479 K HN 0.319 nan 8.250 nan 0.000 0.442 480 I N 1.240 121.729 120.570 -0.135 0.000 2.252 480 I HA -0.286 3.888 4.170 0.006 0.000 0.245 480 I C 2.861 178.909 176.117 -0.116 0.000 1.102 480 I CA 1.172 62.315 61.300 -0.262 0.000 1.385 480 I CB -0.312 37.335 38.000 -0.589 0.000 1.064 480 I HN 0.256 nan 8.210 nan 0.000 0.414 481 Q N 1.207 121.019 119.800 0.019 0.000 2.096 481 Q HA -0.271 4.072 4.340 0.006 0.000 0.204 481 Q C 2.032 178.144 176.000 0.187 0.000 0.982 481 Q CA 1.823 57.758 55.803 0.219 0.000 0.850 481 Q CB 0.002 28.867 28.738 0.212 0.000 0.901 481 Q HN 0.507 nan 8.270 nan 0.000 0.422 482 E N 0.193 120.450 120.200 0.095 0.000 2.097 482 E HA -0.230 4.124 4.350 0.006 0.000 0.196 482 E C 2.013 178.642 176.600 0.048 0.000 1.000 482 E CA 1.598 58.047 56.400 0.080 0.000 0.804 482 E CB -0.221 29.509 29.700 0.049 0.000 0.740 482 E HN 0.476 nan 8.360 nan 0.000 0.454 483 I N 0.039 120.581 120.570 -0.045 0.000 2.208 483 I HA -0.294 3.880 4.170 0.006 0.000 0.245 483 I C 2.025 178.052 176.117 -0.150 0.000 1.097 483 I CA 1.279 62.485 61.300 -0.156 0.000 1.363 483 I CB -0.350 37.455 38.000 -0.324 0.000 1.051 483 I HN 0.135 nan 8.210 nan 0.000 0.413 484 Y N 0.590 120.928 120.300 0.064 0.000 2.242 484 Y HA -0.129 4.424 4.550 0.005 0.000 0.291 484 Y C 2.375 178.363 175.900 0.147 0.000 1.137 484 Y CA 1.027 59.196 58.100 0.115 0.000 1.181 484 Y CB -0.536 38.021 38.460 0.162 0.000 0.989 484 Y HN 0.062 nan 8.280 nan 0.000 0.527 485 L N -0.303 121.095 121.223 0.290 0.000 2.083 485 L HA -0.209 4.134 4.340 0.006 0.000 0.209 485 L C 2.196 179.228 176.870 0.270 0.000 1.083 485 L CA 1.459 56.487 54.840 0.314 0.000 0.752 485 L CB -0.421 41.810 42.059 0.286 0.000 0.899 485 L HN 0.239 nan 8.230 nan 0.000 0.433 486 E N -0.036 120.251 120.200 0.144 0.000 2.072 486 E HA -0.210 4.144 4.350 0.006 0.000 0.191 486 E C 2.318 178.956 176.600 0.063 0.000 0.985 486 E CA 1.090 57.528 56.400 0.062 0.000 0.801 486 E CB -0.165 29.547 29.700 0.020 0.000 0.750 486 E HN 0.501 nan 8.360 nan 0.000 0.452 487 A N 1.536 124.410 122.820 0.090 0.000 1.877 487 A HA -0.182 4.142 4.320 0.006 0.000 0.216 487 A C 2.179 179.864 177.584 0.168 0.000 1.186 487 A CA 0.969 53.070 52.037 0.107 0.000 0.620 487 A CB -0.722 18.344 19.000 0.111 0.000 0.822 487 A HN 0.236 nan 8.150 nan 0.000 0.443 488 L N -1.097 120.263 121.223 0.227 0.000 1.989 488 L HA -0.239 4.105 4.340 0.006 0.000 0.211 488 L C 2.803 179.837 176.870 0.273 0.000 1.071 488 L CA 2.380 57.395 54.840 0.291 0.000 0.749 488 L CB -0.410 41.884 42.059 0.392 0.000 0.890 488 L HN 0.442 nan 8.230 nan 0.000 0.431 489 R N 0.347 120.912 120.500 0.109 0.000 2.094 489 R HA -0.184 4.159 4.340 0.006 0.000 0.239 489 R C 2.165 178.388 176.300 -0.127 0.000 1.137 489 R CA 2.141 58.032 56.100 -0.348 0.000 0.943 489 R CB -1.011 28.857 30.300 -0.719 0.000 0.850 489 R HN 0.476 nan 8.270 nan 0.000 0.433 490 A N -0.613 122.180 122.820 -0.045 0.000 1.873 490 A HA -0.245 4.079 4.320 0.006 0.000 0.218 490 A C 2.280 179.879 177.584 0.025 0.000 1.193 490 A CA 1.774 53.801 52.037 -0.016 0.000 0.629 490 A CB -1.200 17.807 19.000 0.011 0.000 0.826 490 A HN 0.616 nan 8.150 nan 0.000 0.447 491 Y N 0.665 120.958 120.300 -0.011 0.000 2.165 491 Y HA -0.206 4.347 4.550 0.005 0.000 0.286 491 Y C 2.328 178.228 175.900 0.001 0.000 1.155 491 Y CA 2.103 60.204 58.100 0.001 0.000 1.164 491 Y CB -0.242 38.234 38.460 0.027 0.000 0.978 491 Y HN 0.078 nan 8.280 nan 0.000 0.513 492 V N 0.355 120.361 119.914 0.153 0.000 2.427 492 V HA -0.268 3.855 4.120 0.006 0.000 0.248 492 V C 2.001 178.067 176.094 -0.046 0.000 1.051 492 V CA 2.037 64.385 62.300 0.079 0.000 1.048 492 V CB -0.653 31.276 31.823 0.177 0.000 0.666 492 V HN 0.401 nan 8.190 nan 0.000 0.456 493 D N 0.096 120.453 120.400 -0.071 0.000 2.097 493 D HA -0.189 4.455 4.640 0.006 0.000 0.195 493 D C 2.043 178.281 176.300 -0.103 0.000 0.989 493 D CA 1.734 55.683 54.000 -0.085 0.000 0.827 493 D CB -0.396 40.349 40.800 -0.092 0.000 0.966 493 D HN 0.604 nan 8.370 nan 0.000 0.456 494 N N 0.200 118.814 118.700 -0.142 0.000 2.039 494 N HA -0.127 4.616 4.740 0.006 0.000 0.193 494 N C 0.059 175.454 175.510 -0.192 0.000 1.044 494 N CA 0.683 53.633 53.050 -0.167 0.000 0.847 494 N CB 0.256 38.618 38.487 -0.208 0.000 1.030 494 N HN 0.003 nan 8.380 nan 0.000 0.422 495 R N 0.345 120.668 120.500 -0.296 0.000 2.287 495 R HA 0.339 4.683 4.340 0.006 0.000 0.316 495 R C -0.190 176.017 176.300 -0.155 0.000 1.050 495 R CA -0.334 55.617 56.100 -0.248 0.000 0.983 495 R CB 1.284 31.358 30.300 -0.377 0.000 1.140 495 R HN 0.239 nan 8.270 nan 0.000 0.528 496 R N 0.769 121.216 120.500 -0.088 0.000 2.458 496 R HA -0.045 4.299 4.340 0.006 0.000 0.039 496 R C -0.769 175.511 176.300 -0.032 0.000 0.512 496 R CA -0.095 55.979 56.100 -0.043 0.000 0.900 496 R CB -0.159 30.131 30.300 -0.017 0.000 0.866 496 R HN 0.401 nan 8.270 nan 0.000 0.569 497 K N 2.658 123.033 120.400 -0.041 0.000 2.253 497 K HA 0.140 4.464 4.320 0.006 0.000 0.273 497 K C -2.160 174.426 176.600 -0.023 0.000 1.118 497 K CA 0.042 56.311 56.287 -0.031 0.000 1.100 497 K CB 0.039 32.517 32.500 -0.037 0.000 0.932 497 K HN 0.001 nan 8.250 nan 0.000 0.433 498 P HA 0.074 nan 4.420 nan 0.000 0.231 498 P C -1.772 175.526 177.300 -0.003 0.000 1.143 498 P CA -0.723 62.371 63.100 -0.009 0.000 1.147 498 P CB 0.751 32.445 31.700 -0.010 0.000 2.527 499 K N 0.999 121.398 120.400 -0.001 0.000 3.898 499 K HA -0.168 4.156 4.320 0.006 0.000 0.282 499 K C -2.051 174.560 176.600 0.017 0.000 1.014 499 K CA -0.047 56.245 56.287 0.008 0.000 0.848 499 K CB -1.127 31.381 32.500 0.013 0.000 1.469 499 K HN 0.245 nan 8.250 nan 0.000 0.446 500 P HA -0.197 nan 4.420 nan 0.000 0.214 500 P C 1.659 178.994 177.300 0.058 0.000 1.163 500 P CA 1.831 64.942 63.100 0.017 0.000 0.883 500 P CB 0.092 31.781 31.700 -0.019 0.000 0.788 501 G N -1.346 107.479 108.800 0.041 0.000 2.485 501 G HA2 -0.259 3.705 3.960 0.006 0.000 0.221 501 G HA3 -0.259 3.705 3.960 0.006 0.000 0.221 501 G C 1.431 176.424 174.900 0.155 0.000 1.115 501 G CA 1.530 46.685 45.100 0.091 0.000 0.751 501 G HN 0.212 nan 8.290 nan 0.000 0.567 502 T N 1.079 115.690 114.554 0.096 0.000 2.770 502 T HA -0.031 4.323 4.350 0.006 0.000 0.263 502 T C 2.345 177.096 174.700 0.085 0.000 1.039 502 T CA 0.819 62.966 62.100 0.079 0.000 1.142 502 T CB -0.112 68.782 68.868 0.043 0.000 0.868 502 T HN 0.140 nan 8.240 nan 0.000 0.435 503 I N 1.071 121.691 120.570 0.085 0.000 2.264 503 I HA -0.093 4.081 4.170 0.006 0.000 0.248 503 I C 1.884 178.073 176.117 0.120 0.000 1.111 503 I CA 0.929 62.273 61.300 0.073 0.000 1.382 503 I CB -0.678 37.361 38.000 0.064 0.000 1.060 503 I HN 0.163 nan 8.210 nan 0.000 0.418 504 F N 1.370 121.326 119.950 0.009 0.000 2.095 504 F HA -0.255 4.277 4.527 0.008 0.000 0.298 504 F C 2.415 178.227 175.800 0.020 0.000 1.104 504 F CA 1.574 59.586 58.000 0.020 0.000 1.232 504 F CB -0.582 38.435 39.000 0.028 0.000 0.987 504 F HN 0.054 nan 8.300 nan 0.000 0.475 505 A N 0.078 122.928 122.820 0.049 0.000 1.930 505 A HA -0.155 4.168 4.320 0.006 0.000 0.217 505 A C 2.267 179.804 177.584 -0.079 0.000 1.175 505 A CA 1.552 53.552 52.037 -0.061 0.000 0.627 505 A CB -0.615 18.407 19.000 0.037 0.000 0.815 505 A HN 0.433 nan 8.150 nan 0.000 0.443 506 K N -0.277 120.102 120.400 -0.035 0.000 2.057 506 K HA -0.071 4.253 4.320 0.006 0.000 0.207 506 K C 1.845 178.404 176.600 -0.068 0.000 1.049 506 K CA 1.418 57.682 56.287 -0.038 0.000 0.931 506 K CB -0.421 32.063 32.500 -0.026 0.000 0.714 506 K HN 0.476 nan 8.250 nan 0.000 0.440 507 L N 0.912 122.076 121.223 -0.099 0.000 2.046 507 L HA -0.182 4.162 4.340 0.006 0.000 0.208 507 L C 2.341 179.137 176.870 -0.124 0.000 1.077 507 L CA 1.050 55.816 54.840 -0.124 0.000 0.747 507 L CB -0.453 41.527 42.059 -0.132 0.000 0.896 507 L HN 0.181 nan 8.230 nan 0.000 0.432 508 L N -0.333 120.764 121.223 -0.211 0.000 2.141 508 L HA -0.155 4.189 4.340 0.006 0.000 0.209 508 L C 2.852 179.679 176.870 -0.071 0.000 1.094 508 L CA 1.308 56.040 54.840 -0.180 0.000 0.763 508 L CB -0.614 41.262 42.059 -0.305 0.000 0.908 508 L HN 0.411 nan 8.230 nan 0.000 0.437 509 S N -0.645 115.022 115.700 -0.054 0.000 2.442 509 S HA -0.124 4.350 4.470 0.006 0.000 0.236 509 S C 1.874 176.496 174.600 0.037 0.000 1.007 509 S CA 0.980 59.175 58.200 -0.008 0.000 0.965 509 S CB -0.648 62.550 63.200 -0.003 0.000 0.773 509 S HN 0.190 nan 8.310 nan 0.000 0.504 510 V N 2.281 122.233 119.914 0.062 0.000 2.407 510 V HA -0.141 3.983 4.120 0.006 0.000 0.248 510 V C 2.553 178.732 176.094 0.142 0.000 1.055 510 V CA 1.802 64.204 62.300 0.171 0.000 1.049 510 V CB -0.907 31.057 31.823 0.236 0.000 0.662 510 V HN 0.514 nan 8.190 nan 0.000 0.455 511 L N 0.272 121.547 121.223 0.087 0.000 2.042 511 L HA -0.229 4.114 4.340 0.006 0.000 0.210 511 L C 2.787 179.653 176.870 -0.006 0.000 1.076 511 L CA 2.304 57.165 54.840 0.035 0.000 0.749 511 L CB -1.135 40.937 42.059 0.022 0.000 0.893 511 L HN 0.519 nan 8.230 nan 0.000 0.432 512 T N -1.559 112.997 114.554 0.003 0.000 2.821 512 T HA -0.192 4.162 4.350 0.006 0.000 0.267 512 T C 1.750 176.439 174.700 -0.018 0.000 1.046 512 T CA 1.429 63.523 62.100 -0.010 0.000 1.139 512 T CB 0.008 68.875 68.868 -0.003 0.000 0.871 512 T HN 0.148 nan 8.240 nan 0.000 0.454 513 E N 0.781 120.987 120.200 0.011 0.000 2.150 513 E HA 0.075 4.429 4.350 0.006 0.000 0.193 513 E C 2.076 178.616 176.600 -0.100 0.000 0.985 513 E CA 0.681 57.085 56.400 0.006 0.000 0.814 513 E CB -0.599 29.171 29.700 0.116 0.000 0.752 513 E HN 0.562 nan 8.360 nan 0.000 0.466 514 L N 0.189 121.328 121.223 -0.139 0.000 2.191 514 L HA -0.172 4.172 4.340 0.006 0.000 0.212 514 L C 2.200 178.934 176.870 -0.226 0.000 1.103 514 L CA 0.724 55.400 54.840 -0.273 0.000 0.769 514 L CB -0.239 41.649 42.059 -0.284 0.000 0.908 514 L HN 0.061 nan 8.230 nan 0.000 0.438 515 R N -0.599 119.812 120.500 -0.147 0.000 2.092 515 R HA -0.069 4.274 4.340 0.006 0.000 0.231 515 R C 2.203 178.422 176.300 -0.136 0.000 1.119 515 R CA 1.423 57.445 56.100 -0.129 0.000 0.970 515 R CB -1.167 29.084 30.300 -0.082 0.000 0.864 515 R HN 0.306 nan 8.270 nan 0.000 0.440 516 T N 2.046 116.525 114.554 -0.124 0.000 2.732 516 T HA -0.000 4.354 4.350 0.006 0.000 0.261 516 T C 2.098 176.702 174.700 -0.159 0.000 1.040 516 T CA 0.906 62.937 62.100 -0.115 0.000 1.145 516 T CB -0.222 68.598 68.868 -0.080 0.000 0.866 516 T HN 0.085 nan 8.240 nan 0.000 0.427 517 L N 0.790 121.885 121.223 -0.214 0.000 2.013 517 L HA -0.081 4.263 4.340 0.006 0.000 0.212 517 L C 3.007 179.706 176.870 -0.285 0.000 1.073 517 L CA 1.526 56.205 54.840 -0.267 0.000 0.753 517 L CB -1.065 40.749 42.059 -0.408 0.000 0.890 517 L HN 0.375 nan 8.230 nan 0.000 0.432 518 G N -0.433 108.186 108.800 -0.301 0.000 2.422 518 G HA2 -0.320 3.643 3.960 0.006 0.000 0.218 518 G HA3 -0.320 3.643 3.960 0.006 0.000 0.218 518 G C 1.429 176.152 174.900 -0.296 0.000 1.146 518 G CA 0.901 45.801 45.100 -0.332 0.000 0.769 518 G HN 0.430 nan 8.290 nan 0.000 0.547 519 N N 0.079 118.651 118.700 -0.213 0.000 2.244 519 N HA -0.089 4.655 4.740 0.006 0.000 0.183 519 N C 2.196 177.609 175.510 -0.160 0.000 1.016 519 N CA 1.047 54.000 53.050 -0.163 0.000 0.866 519 N CB -0.174 38.250 38.487 -0.106 0.000 0.980 519 N HN 0.425 nan 8.380 nan 0.000 0.430 520 Q N 0.427 120.129 119.800 -0.164 0.000 2.119 520 Q HA -0.139 4.205 4.340 0.006 0.000 0.201 520 Q C 1.675 177.565 176.000 -0.182 0.000 0.972 520 Q CA 1.278 56.998 55.803 -0.140 0.000 0.847 520 Q CB -0.055 28.606 28.738 -0.129 0.000 0.903 520 Q HN 0.373 nan 8.270 nan 0.000 0.433 521 N N -0.353 118.186 118.700 -0.269 0.000 2.104 521 N HA -0.142 4.601 4.740 0.006 0.000 0.190 521 N C 1.632 176.915 175.510 -0.377 0.000 1.024 521 N CA 1.893 54.733 53.050 -0.350 0.000 0.853 521 N CB -0.097 38.060 38.487 -0.550 0.000 1.008 521 N HN 0.003 nan 8.380 nan 0.000 0.424 522 S N 0.067 115.525 115.700 -0.404 0.000 2.368 522 S HA -0.074 4.400 4.470 0.006 0.000 0.225 522 S C 1.587 175.917 174.600 -0.450 0.000 1.030 522 S CA 0.798 58.702 58.200 -0.493 0.000 0.999 522 S CB -0.315 62.653 63.200 -0.386 0.000 0.844 522 S HN 0.375 nan 8.310 nan 0.000 0.459 523 E N 1.163 121.260 120.200 -0.172 0.000 2.077 523 E HA -0.133 4.220 4.350 0.006 0.000 0.193 523 E C 1.962 178.561 176.600 -0.001 0.000 0.989 523 E CA 0.869 57.274 56.400 0.009 0.000 0.800 523 E CB -0.446 29.266 29.700 0.021 0.000 0.746 523 E HN 0.551 nan 8.360 nan 0.000 0.452 524 M N -0.021 119.542 119.600 -0.061 0.000 2.159 524 M HA -0.161 4.323 4.480 0.006 0.000 0.263 524 M C 2.240 178.542 176.300 0.004 0.000 1.063 524 M CA 1.401 56.696 55.300 -0.010 0.000 1.110 524 M CB -0.107 32.487 32.600 -0.009 0.000 1.374 524 M HN 0.096 nan 8.290 nan 0.000 0.411 525 C N 0.351 119.592 119.300 -0.099 0.000 2.429 525 C HA -0.143 4.320 4.460 0.006 0.000 0.277 525 C C 2.375 177.374 174.990 0.015 0.000 1.262 525 C CA 0.926 59.904 59.018 -0.067 0.000 1.733 525 C CB -1.378 26.248 27.740 -0.190 0.000 2.010 525 C HN 0.645 nan 8.230 nan 0.000 0.483 526 F N 0.931 120.907 119.950 0.044 0.000 2.171 526 F HA -0.173 4.357 4.527 0.004 0.000 0.300 526 F C 2.635 178.454 175.800 0.031 0.000 1.090 526 F CA 1.227 59.247 58.000 0.033 0.000 1.293 526 F CB -0.438 38.571 39.000 0.015 0.000 1.013 526 F HN 0.115 nan 8.300 nan 0.000 0.486 527 S N 0.499 116.323 115.700 0.207 0.000 2.447 527 S HA -0.090 4.384 4.470 0.006 0.000 0.233 527 S C 1.901 176.558 174.600 0.095 0.000 1.006 527 S CA 0.621 58.896 58.200 0.124 0.000 0.957 527 S CB -0.367 62.886 63.200 0.089 0.000 0.773 527 S HN 0.303 nan 8.310 nan 0.000 0.507 528 L N 0.904 122.192 121.223 0.108 0.000 2.275 528 L HA -0.080 4.264 4.340 0.006 0.000 0.215 528 L C 2.165 179.072 176.870 0.062 0.000 1.119 528 L CA 1.011 55.901 54.840 0.083 0.000 0.790 528 L CB -0.377 41.764 42.059 0.137 0.000 0.919 528 L HN 0.272 nan 8.230 nan 0.000 0.443 529 K N 0.009 120.465 120.400 0.093 0.000 2.155 529 K HA -0.084 4.240 4.320 0.006 0.000 0.203 529 K C 2.073 178.698 176.600 0.042 0.000 1.052 529 K CA 0.834 57.165 56.287 0.073 0.000 0.948 529 K CB -0.037 32.522 32.500 0.098 0.000 0.728 529 K HN 0.234 nan 8.250 nan 0.000 0.448 530 L N 1.424 122.673 121.223 0.043 0.000 1.994 530 L HA -0.176 4.167 4.340 0.006 0.000 0.208 530 L C 1.135 178.009 176.870 0.006 0.000 1.071 530 L CA 1.400 56.254 54.840 0.023 0.000 0.745 530 L CB -0.285 41.790 42.059 0.026 0.000 0.892 530 L HN 0.178 nan 8.230 nan 0.000 0.431 531 K N 0.214 120.612 120.400 -0.003 0.000 2.332 531 K HA 0.055 4.379 4.320 0.006 0.000 0.246 531 K C 0.090 176.668 176.600 -0.037 0.000 1.066 531 K CA -0.398 55.870 56.287 -0.031 0.000 0.898 531 K CB 0.180 32.646 32.500 -0.056 0.000 1.192 531 K HN 0.032 nan 8.250 nan 0.000 0.509 532 N N 1.583 120.245 118.700 -0.064 0.000 2.635 532 N HA 0.075 4.819 4.740 0.006 0.000 0.307 532 N C -1.089 174.368 175.510 -0.088 0.000 1.433 532 N CA 0.011 53.030 53.050 -0.052 0.000 0.973 532 N CB 0.592 39.055 38.487 -0.039 0.000 1.304 532 N HN 0.213 nan 8.380 nan 0.000 0.507 533 K N 0.967 121.292 120.400 -0.126 0.000 2.183 533 K HA 0.252 4.576 4.320 0.006 0.000 0.274 533 K C 0.183 176.786 176.600 0.005 0.000 1.009 533 K CA -0.328 55.829 56.287 -0.217 0.000 0.888 533 K CB 2.242 34.443 32.500 -0.497 0.000 1.078 533 K HN 0.039 nan 8.250 nan 0.000 0.459 534 K N 3.773 124.237 120.400 0.107 0.000 2.213 534 K HA 0.267 4.591 4.320 0.006 0.000 0.270 534 K C -0.426 176.344 176.600 0.282 0.000 1.002 534 K CA -0.607 55.780 56.287 0.167 0.000 0.868 534 K CB 0.930 33.503 32.500 0.121 0.000 1.093 534 K HN 0.450 nan 8.250 nan 0.000 0.454 535 L N 6.314 127.667 121.223 0.218 0.000 2.331 535 L HA 0.307 4.650 4.340 0.006 0.000 0.278 535 L C -2.123 174.801 176.870 0.091 0.000 1.106 535 L CA -1.717 53.230 54.840 0.179 0.000 0.824 535 L CB 1.123 43.267 42.059 0.142 0.000 1.142 535 L HN 0.607 nan 8.230 nan 0.000 0.443 536 P HA 0.025 nan 4.420 nan 0.000 0.263 536 P C -2.047 175.260 177.300 0.011 0.000 1.175 536 P CA -0.698 62.414 63.100 0.021 0.000 0.761 536 P CB 0.166 31.859 31.700 -0.012 0.000 0.794 537 P HA -0.243 nan 4.420 nan 0.000 0.216 537 P C 1.279 178.584 177.300 0.009 0.000 1.157 537 P CA 1.179 64.294 63.100 0.026 0.000 0.880 537 P CB -0.343 31.381 31.700 0.040 0.000 0.791 538 F N 0.014 119.886 119.950 -0.130 0.000 2.065 538 F HA -0.228 4.304 4.527 0.007 0.000 0.298 538 F C 1.854 177.475 175.800 -0.297 0.000 1.112 538 F CA 1.601 59.490 58.000 -0.185 0.000 1.212 538 F CB -1.143 37.744 39.000 -0.188 0.000 0.975 538 F HN -0.229 nan 8.300 nan 0.000 0.476 539 L N 0.523 121.435 121.223 -0.518 0.000 2.027 539 L HA -0.070 4.274 4.340 0.006 0.000 0.206 539 L C 2.788 179.316 176.870 -0.571 0.000 1.074 539 L CA 2.002 56.310 54.840 -0.886 0.000 0.745 539 L CB -1.905 39.759 42.059 -0.658 0.000 0.898 539 L HN 0.250 nan 8.230 nan 0.000 0.433 540 A N -1.067 121.614 122.820 -0.231 0.000 1.978 540 A HA -0.186 4.138 4.320 0.006 0.000 0.220 540 A C 2.188 179.719 177.584 -0.087 0.000 1.170 540 A CA 1.530 53.526 52.037 -0.068 0.000 0.636 540 A CB -0.318 18.682 19.000 0.001 0.000 0.810 540 A HN 0.452 nan 8.150 nan 0.000 0.448 541 E N -0.479 119.620 120.200 -0.168 0.000 2.021 541 E HA -0.097 4.257 4.350 0.006 0.000 0.189 541 E C 2.056 178.540 176.600 -0.194 0.000 0.980 541 E CA 0.958 57.275 56.400 -0.138 0.000 0.803 541 E CB -0.564 29.069 29.700 -0.112 0.000 0.766 541 E HN 0.672 nan 8.360 nan 0.000 0.449 542 I N 0.165 120.482 120.570 -0.421 0.000 2.335 542 I HA -0.236 3.938 4.170 0.006 0.000 0.251 542 I C 1.232 177.251 176.117 -0.163 0.000 1.129 542 I CA 1.095 62.145 61.300 -0.417 0.000 1.402 542 I CB 0.078 37.595 38.000 -0.805 0.000 1.069 542 I HN 0.151 nan 8.210 nan 0.000 0.424 543 W N 1.367 122.540 121.300 -0.213 0.000 3.278 543 W HA 0.157 4.823 4.660 0.010 0.000 0.308 543 W C 0.276 176.721 176.519 -0.123 0.000 1.253 543 W CA -0.412 56.829 57.345 -0.173 0.000 1.759 543 W CB -0.873 28.465 29.460 -0.202 0.000 1.093 543 W HN 0.175 nan 8.180 nan 0.000 0.648 544 D N -0.189 120.267 120.400 0.093 0.000 2.701 544 D HA -0.155 4.489 4.640 0.006 0.000 0.235 544 D C 0.797 177.176 176.300 0.131 0.000 1.155 544 D CA 0.683 54.734 54.000 0.085 0.000 0.649 544 D CB -1.673 39.174 40.800 0.079 0.000 1.050 544 D HN 0.037 nan 8.370 nan 0.000 0.425 545 V N -0.199 119.782 119.914 0.112 0.000 3.513 545 V HA -0.061 4.063 4.120 0.006 0.000 0.311 545 V C 1.388 177.688 176.094 0.343 0.000 1.218 545 V CA 0.957 63.314 62.300 0.094 0.000 1.266 545 V CB -0.026 31.788 31.823 -0.015 0.000 1.074 545 V HN 0.202 nan 8.190 nan 0.000 0.421 546 D N -0.795 119.779 120.400 0.291 0.000 2.449 546 D HA 0.395 5.038 4.640 0.006 0.000 0.255 546 D C 0.905 177.302 176.300 0.161 0.000 1.121 546 D CA 1.025 55.158 54.000 0.222 0.000 0.830 546 D CB 1.637 42.510 40.800 0.123 0.000 1.280 546 D HN 0.306 nan 8.370 nan 0.000 0.522 547 L N 0.000 121.327 121.223 0.173 0.000 2.949 547 L HA 0.000 4.344 4.340 0.006 0.000 0.249 547 L CA 0.000 54.906 54.840 0.109 0.000 0.813 547 L CB 0.000 42.099 42.059 0.066 0.000 0.961 547 L HN 0.000 nan 8.230 nan 0.000 0.502