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_F 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 EIWDVD 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 -0.007 0.000 1.063 311 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 311 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 312 S N 1.484 117.187 115.700 0.005 0.000 2.572 312 S HA 0.581 5.051 4.470 -0.000 0.000 0.274 312 S C -2.999 171.608 174.600 0.013 0.000 1.150 312 S CA -1.130 57.073 58.200 0.004 0.000 0.944 312 S CB 2.251 65.451 63.200 -0.000 0.000 1.071 312 S HN 0.168 nan 8.310 nan 0.000 0.479 313 P HA 0.324 nan 4.420 nan 0.000 0.266 313 P C 0.164 177.475 177.300 0.019 0.000 1.419 313 P CA 0.615 63.728 63.100 0.021 0.000 1.112 313 P CB 0.231 31.941 31.700 0.017 0.000 1.438 314 E N 1.466 121.680 120.200 0.025 0.000 1.187 314 E HA -0.142 4.207 4.350 -0.000 0.000 0.211 314 E C 0.856 177.468 176.600 0.019 0.000 1.052 314 E CA 0.057 56.468 56.400 0.018 0.000 1.004 314 E CB -0.925 28.776 29.700 0.003 0.000 4.808 314 E HN 0.204 nan 8.360 nan 0.000 0.631 315 Q N 0.937 120.748 119.800 0.017 0.000 2.083 315 Q HA -0.046 4.294 4.340 -0.000 0.000 0.198 315 Q C 1.550 177.572 176.000 0.036 0.000 0.969 315 Q CA 1.452 57.269 55.803 0.023 0.000 0.838 315 Q CB 0.059 28.813 28.738 0.027 0.000 0.900 315 Q HN 0.315 nan 8.270 nan 0.000 0.436 316 E N 0.875 121.094 120.200 0.032 0.000 2.153 316 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 316 E C 1.844 178.463 176.600 0.032 0.000 0.988 316 E CA 0.789 57.187 56.400 -0.004 0.000 0.811 316 E CB 0.075 29.782 29.700 0.011 0.000 0.746 316 E HN 0.351 nan 8.360 nan 0.000 0.466 317 E N 0.792 121.049 120.200 0.095 0.000 2.028 317 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 317 E C 2.176 178.838 176.600 0.103 0.000 0.988 317 E CA 0.637 57.114 56.400 0.130 0.000 0.799 317 E CB -0.003 29.740 29.700 0.072 0.000 0.755 317 E HN 0.098 nan 8.360 nan 0.000 0.447 318 L N 1.187 122.453 121.223 0.072 0.000 2.042 318 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 318 L C 2.113 179.057 176.870 0.123 0.000 1.076 318 L CA 1.670 56.566 54.840 0.092 0.000 0.749 318 L CB -0.324 41.767 42.059 0.054 0.000 0.893 318 L HN 0.281 nan 8.230 nan 0.000 0.432 319 I N -1.671 118.945 120.570 0.077 0.000 2.315 319 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 319 I C 2.382 178.524 176.117 0.042 0.000 1.117 319 I CA 0.685 62.010 61.300 0.043 0.000 1.404 319 I CB -0.654 37.327 38.000 -0.032 0.000 1.071 319 I HN 0.356 nan 8.210 nan 0.000 0.419 320 H N 0.839 119.936 119.070 0.045 0.000 2.321 320 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 320 H C 2.368 177.687 175.328 -0.016 0.000 1.087 320 H CA 1.575 57.633 56.048 0.016 0.000 1.319 320 H CB -0.189 29.562 29.762 -0.018 0.000 1.379 320 H HN 0.235 nan 8.280 nan 0.000 0.501 321 R N 0.472 121.020 120.500 0.079 0.000 2.080 321 R HA -0.105 4.235 4.340 -0.000 0.000 0.236 321 R C 2.600 178.857 176.300 -0.071 0.000 1.137 321 R CA 1.233 57.256 56.100 -0.129 0.000 0.943 321 R CB -0.256 30.003 30.300 -0.068 0.000 0.846 321 R HN 0.202 nan 8.270 nan 0.000 0.431 322 L N -0.064 121.258 121.223 0.165 0.000 2.012 322 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 322 L C 2.460 179.543 176.870 0.354 0.000 1.073 322 L CA 1.183 56.226 54.840 0.338 0.000 0.748 322 L CB -0.568 41.694 42.059 0.338 0.000 0.891 322 L HN 0.126 nan 8.230 nan 0.000 0.431 323 V N -0.692 119.358 119.914 0.227 0.000 2.392 323 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 323 V C 2.257 178.488 176.094 0.230 0.000 1.059 323 V CA 2.048 64.467 62.300 0.198 0.000 1.051 323 V CB -0.702 31.207 31.823 0.142 0.000 0.658 323 V HN 0.439 nan 8.190 nan 0.000 0.455 324 Y N 0.304 120.633 120.300 0.048 0.000 2.114 324 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 324 Y C 2.215 178.200 175.900 0.142 0.000 1.143 324 Y CA 1.712 59.808 58.100 -0.008 0.000 1.135 324 Y CB -0.620 37.718 38.460 -0.203 0.000 0.980 324 Y HN 0.237 nan 8.280 nan 0.000 0.499 325 F N 0.594 120.718 119.950 0.289 0.000 2.126 325 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 325 F C 2.798 178.894 175.800 0.494 0.000 1.096 325 F CA 1.414 59.610 58.000 0.326 0.000 1.255 325 F CB -0.491 38.687 39.000 0.297 0.000 0.997 325 F HN 0.188 nan 8.300 nan 0.000 0.479 326 Q N 0.870 121.063 119.800 0.654 0.000 2.096 326 Q HA -0.285 4.054 4.340 -0.000 0.000 0.204 326 Q C 1.855 177.941 176.000 0.144 0.000 0.982 326 Q CA 2.026 58.008 55.803 0.298 0.000 0.850 326 Q CB -0.234 28.597 28.738 0.155 0.000 0.901 326 Q HN 0.341 nan 8.270 nan 0.000 0.422 327 N N -0.193 118.561 118.700 0.090 0.000 2.216 327 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 327 N C 1.529 176.997 175.510 -0.070 0.000 1.017 327 N CA 1.245 54.292 53.050 -0.004 0.000 0.861 327 N CB 0.034 38.513 38.487 -0.012 0.000 0.986 327 N HN 0.190 nan 8.380 nan 0.000 0.428 328 E N -0.584 119.502 120.200 -0.191 0.000 2.160 328 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 328 E C 0.402 176.639 176.600 -0.606 0.000 0.991 328 E CA 1.098 57.209 56.400 -0.480 0.000 0.810 328 E CB -0.153 29.110 29.700 -0.729 0.000 0.742 328 E HN 0.648 nan 8.360 nan 0.000 0.466 329 Y N -0.195 120.136 120.300 0.052 0.000 2.660 329 Y HA 0.156 4.706 4.550 -0.000 0.000 0.254 329 Y C 1.808 177.729 175.900 0.035 0.000 1.176 329 Y CA -0.445 57.681 58.100 0.045 0.000 1.195 329 Y CB 0.453 38.956 38.460 0.072 0.000 1.190 329 Y HN -0.103 nan 8.280 nan 0.000 0.535 330 E N 1.389 121.667 120.200 0.129 0.000 2.023 330 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 330 E C 0.209 176.897 176.600 0.147 0.000 1.003 330 E CA 1.536 57.985 56.400 0.082 0.000 0.809 330 E CB -0.058 29.639 29.700 -0.004 0.000 0.755 330 E HN 0.519 nan 8.360 nan 0.000 0.449 331 H N -1.032 118.010 119.070 -0.046 0.000 2.670 331 H HA 0.563 5.119 4.556 -0.000 0.000 0.361 331 H C -2.357 172.944 175.328 -0.044 0.000 1.169 331 H CA -2.949 53.069 56.048 -0.048 0.000 1.198 331 H CB 0.190 29.923 29.762 -0.049 0.000 1.700 331 H HN -0.089 nan 8.280 nan 0.000 0.542 332 P HA 0.139 nan 4.420 nan 0.000 0.277 332 P C -0.418 176.735 177.300 -0.244 0.000 1.271 332 P CA -0.583 62.427 63.100 -0.149 0.000 0.795 332 P CB 0.731 32.377 31.700 -0.090 0.000 1.101 333 S N 0.662 116.256 115.700 -0.178 0.000 2.568 333 S HA 0.002 4.472 4.470 -0.000 0.000 0.282 333 S C 1.408 175.931 174.600 -0.128 0.000 1.338 333 S CA -0.486 57.616 58.200 -0.163 0.000 1.045 333 S CB 0.267 63.399 63.200 -0.114 0.000 0.873 333 S HN 0.440 nan 8.310 nan 0.000 0.516 334 E N 2.189 122.322 120.200 -0.112 0.000 2.085 334 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 334 E C 2.129 178.692 176.600 -0.061 0.000 0.994 334 E CA 1.674 58.031 56.400 -0.072 0.000 0.801 334 E CB -0.210 29.458 29.700 -0.054 0.000 0.743 334 E HN 0.924 nan 8.360 nan 0.000 0.453 335 E N 0.909 121.072 120.200 -0.063 0.000 2.031 335 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 335 E C 1.583 178.147 176.600 -0.059 0.000 0.994 335 E CA 1.283 57.651 56.400 -0.054 0.000 0.800 335 E CB -0.283 29.386 29.700 -0.052 0.000 0.752 335 E HN 0.093 nan 8.360 nan 0.000 0.447 336 D N 0.956 121.314 120.400 -0.071 0.000 2.149 336 D HA -0.121 4.518 4.640 -0.000 0.000 0.198 336 D C 2.264 178.519 176.300 -0.075 0.000 0.990 336 D CA 1.283 55.237 54.000 -0.075 0.000 0.839 336 D CB 0.024 40.772 40.800 -0.086 0.000 0.948 336 D HN 0.139 nan 8.370 nan 0.000 0.460 337 V N 1.352 121.222 119.914 -0.074 0.000 2.244 337 V HA -0.207 3.912 4.120 -0.000 0.000 0.244 337 V C 2.402 178.453 176.094 -0.072 0.000 1.042 337 V CA 1.452 63.708 62.300 -0.073 0.000 1.006 337 V CB -0.357 31.431 31.823 -0.058 0.000 0.641 337 V HN 0.113 nan 8.190 nan 0.000 0.446 338 K N -0.047 120.319 120.400 -0.056 0.000 2.103 338 K HA -0.214 4.105 4.320 -0.000 0.000 0.207 338 K C 2.291 178.864 176.600 -0.045 0.000 1.048 338 K CA 1.413 57.672 56.287 -0.046 0.000 0.930 338 K CB -0.284 32.196 32.500 -0.033 0.000 0.716 338 K HN 0.265 nan 8.250 nan 0.000 0.444 339 R N 1.141 121.613 120.500 -0.047 0.000 2.341 339 R HA -0.077 4.263 4.340 -0.000 0.000 0.213 339 R C 1.715 177.992 176.300 -0.038 0.000 1.082 339 R CA 0.653 56.729 56.100 -0.040 0.000 1.017 339 R CB -0.031 30.241 30.300 -0.045 0.000 0.860 339 R HN 0.209 nan 8.270 nan 0.000 0.473 340 I N -0.030 120.506 120.570 -0.056 0.000 2.368 340 I HA -0.085 4.085 4.170 -0.000 0.000 0.238 340 I C 1.326 177.425 176.117 -0.031 0.000 1.076 340 I CA 0.224 61.492 61.300 -0.055 0.000 1.397 340 I CB 0.051 37.986 38.000 -0.108 0.000 1.141 340 I HN 0.076 nan 8.210 nan 0.000 0.430 341 I N 3.499 124.011 120.570 -0.097 0.000 2.577 341 I HA -0.047 4.123 4.170 -0.000 0.000 0.299 341 I C -0.556 175.587 176.117 0.043 0.000 1.157 341 I CA 0.156 61.454 61.300 -0.003 0.000 1.418 341 I CB -0.904 37.047 38.000 -0.082 0.000 1.467 341 I HN 0.408 nan 8.210 nan 0.000 0.624 347 G N 1.815 110.624 108.800 0.016 0.000 4.248 347 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.339 347 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.339 347 G C 0.471 175.376 174.900 0.009 0.000 1.818 347 G CA 1.776 46.884 45.100 0.013 0.000 1.889 347 G HN 0.897 nan 8.290 nan 0.000 0.876 348 E N 1.566 121.771 120.200 0.010 0.000 2.330 348 E HA 0.470 4.820 4.350 -0.000 0.000 0.256 348 E C 0.605 177.203 176.600 -0.003 0.000 1.146 348 E CA -0.124 56.278 56.400 0.004 0.000 0.945 348 E CB 0.521 30.226 29.700 0.008 0.000 1.182 348 E HN 0.528 nan 8.360 nan 0.000 0.480 349 D N 0.294 120.690 120.400 -0.007 0.000 2.363 349 D HA -0.119 4.521 4.640 -0.000 0.000 0.240 349 D C 0.524 176.813 176.300 -0.019 0.000 1.236 349 D CA 0.020 54.013 54.000 -0.012 0.000 0.927 349 D CB 0.710 41.502 40.800 -0.014 0.000 1.150 349 D HN 0.572 nan 8.370 nan 0.000 0.458 350 Q N 0.122 119.908 119.800 -0.023 0.000 2.522 350 Q HA -0.165 4.175 4.340 -0.000 0.000 0.216 350 Q C 1.753 177.733 176.000 -0.034 0.000 0.986 350 Q CA 1.038 56.820 55.803 -0.035 0.000 0.901 350 Q CB -0.173 28.545 28.738 -0.033 0.000 0.954 350 Q HN 0.598 nan 8.270 nan 0.000 0.502 351 C N 0.000 119.288 119.300 -0.020 0.000 2.602 351 C HA -0.016 4.444 4.460 -0.000 0.000 0.282 351 C C 1.515 176.517 174.990 0.020 0.000 1.313 351 C CA 0.884 59.898 59.018 -0.006 0.000 1.699 351 C CB -0.515 27.216 27.740 -0.015 0.000 2.124 351 C HN 0.575 nan 8.230 nan 0.000 0.509 352 D N 0.662 121.069 120.400 0.011 0.000 2.384 352 D HA -0.076 4.564 4.640 -0.000 0.000 0.222 352 D C 1.869 178.222 176.300 0.088 0.000 0.976 352 D CA 0.655 54.689 54.000 0.057 0.000 0.915 352 D CB 0.068 40.883 40.800 0.025 0.000 0.896 352 D HN 0.402 nan 8.370 nan 0.000 0.523 353 V N 0.382 120.292 119.914 -0.006 0.000 2.374 353 V HA -0.101 4.019 4.120 -0.000 0.000 0.241 353 V C 2.216 178.165 176.094 -0.242 0.000 1.034 353 V CA 1.077 63.291 62.300 -0.142 0.000 1.037 353 V CB -0.171 31.540 31.823 -0.186 0.000 0.682 353 V HN 0.135 nan 8.190 nan 0.000 0.463 354 R N -0.500 119.930 120.500 -0.116 0.000 2.159 354 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 354 R C 2.192 178.550 176.300 0.097 0.000 1.131 354 R CA 1.798 57.888 56.100 -0.016 0.000 0.982 354 R CB -0.569 29.751 30.300 0.034 0.000 0.868 354 R HN 0.538 nan 8.270 nan 0.000 0.453 355 F N 1.801 121.738 119.950 -0.022 0.000 2.163 355 F HA -0.052 4.475 4.527 -0.000 0.000 0.297 355 F C 2.521 178.344 175.800 0.039 0.000 1.094 355 F CA 1.131 59.143 58.000 0.019 0.000 1.290 355 F CB -0.080 38.930 39.000 0.017 0.000 1.017 355 F HN -0.241 nan 8.300 nan 0.000 0.483 356 R N -0.852 119.668 120.500 0.033 0.000 2.092 356 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 356 R C 2.260 178.587 176.300 0.046 0.000 1.119 356 R CA 1.770 57.858 56.100 -0.021 0.000 0.970 356 R CB -0.493 29.856 30.300 0.082 0.000 0.864 356 R HN 0.488 nan 8.270 nan 0.000 0.440 357 H N -0.346 118.716 119.070 -0.014 0.000 2.299 357 H HA -0.084 4.472 4.556 -0.000 0.000 0.302 357 H C 2.240 177.543 175.328 -0.042 0.000 1.078 357 H CA 1.426 57.478 56.048 0.008 0.000 1.323 357 H CB 0.050 29.869 29.762 0.096 0.000 1.381 357 H HN 0.162 nan 8.280 nan 0.000 0.498 358 I N 0.927 121.542 120.570 0.075 0.000 2.163 358 I HA -0.287 3.882 4.170 -0.000 0.000 0.243 358 I C 2.825 178.866 176.117 -0.127 0.000 1.085 358 I CA 1.854 63.137 61.300 -0.028 0.000 1.347 358 I CB -0.417 37.545 38.000 -0.064 0.000 1.044 358 I HN 0.474 nan 8.210 nan 0.000 0.408 359 T N -1.837 112.560 114.554 -0.262 0.000 2.777 359 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 359 T C 1.685 176.296 174.700 -0.148 0.000 1.040 359 T CA 0.944 62.885 62.100 -0.267 0.000 1.141 359 T CB -0.364 68.210 68.868 -0.491 0.000 0.868 359 T HN 0.339 nan 8.240 nan 0.000 0.444 360 E N 1.267 121.401 120.200 -0.110 0.000 2.047 360 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 360 E C 2.362 178.915 176.600 -0.077 0.000 0.987 360 E CA 1.206 57.564 56.400 -0.070 0.000 0.799 360 E CB -0.328 29.354 29.700 -0.031 0.000 0.752 360 E HN 0.574 nan 8.360 nan 0.000 0.449 361 I N 1.258 121.777 120.570 -0.084 0.000 2.264 361 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 361 I C 2.429 178.474 176.117 -0.120 0.000 1.111 361 I CA 1.137 62.368 61.300 -0.115 0.000 1.382 361 I CB -0.537 37.368 38.000 -0.159 0.000 1.060 361 I HN 0.047 nan 8.210 nan 0.000 0.418 362 T N 1.282 115.770 114.554 -0.111 0.000 2.803 362 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 362 T C 1.907 176.589 174.700 -0.030 0.000 1.052 362 T CA 1.265 63.324 62.100 -0.069 0.000 1.136 362 T CB -0.254 68.599 68.868 -0.024 0.000 0.864 362 T HN 0.277 nan 8.240 nan 0.000 0.467 363 I N 0.719 121.276 120.570 -0.022 0.000 2.226 363 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 363 I C 2.212 178.329 176.117 -0.001 0.000 1.100 363 I CA 1.247 62.586 61.300 0.066 0.000 1.374 363 I CB -0.409 37.592 38.000 0.001 0.000 1.057 363 I HN 0.232 nan 8.210 nan 0.000 0.413 364 L N -0.113 121.071 121.223 -0.065 0.000 2.046 364 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 364 L C 2.638 179.487 176.870 -0.036 0.000 1.077 364 L CA 1.497 56.291 54.840 -0.076 0.000 0.747 364 L CB -1.148 40.860 42.059 -0.084 0.000 0.896 364 L HN 0.256 nan 8.230 nan 0.000 0.432 365 T N -0.214 114.320 114.554 -0.034 0.000 2.684 365 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 365 T C 2.030 176.739 174.700 0.014 0.000 1.036 365 T CA 1.494 63.581 62.100 -0.021 0.000 1.148 365 T CB -0.286 68.557 68.868 -0.042 0.000 0.863 365 T HN 0.070 nan 8.240 nan 0.000 0.436 366 V N 1.439 121.383 119.914 0.051 0.000 2.343 366 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 366 V C 2.636 178.778 176.094 0.080 0.000 1.051 366 V CA 1.659 64.005 62.300 0.076 0.000 1.036 366 V CB -0.723 31.144 31.823 0.073 0.000 0.654 366 V HN 0.510 nan 8.190 nan 0.000 0.451 367 Q N -0.761 119.085 119.800 0.076 0.000 2.061 367 Q HA -0.234 4.105 4.340 -0.000 0.000 0.204 367 Q C 2.275 178.262 176.000 -0.021 0.000 0.984 367 Q CA 1.513 57.318 55.803 0.002 0.000 0.846 367 Q CB -0.291 28.395 28.738 -0.085 0.000 0.902 367 Q HN 0.390 nan 8.270 nan 0.000 0.421 368 L N 0.405 121.629 121.223 0.002 0.000 2.042 368 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 368 L C 2.094 178.948 176.870 -0.027 0.000 1.076 368 L CA 1.577 56.438 54.840 0.034 0.000 0.749 368 L CB -0.742 41.362 42.059 0.075 0.000 0.893 368 L HN 0.281 nan 8.230 nan 0.000 0.432 369 I N -1.628 118.928 120.570 -0.023 0.000 2.163 369 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 369 I C 2.363 178.437 176.117 -0.071 0.000 1.085 369 I CA 0.935 62.217 61.300 -0.031 0.000 1.347 369 I CB -0.372 37.616 38.000 -0.020 0.000 1.044 369 I HN 0.020 nan 8.210 nan 0.000 0.408 370 V N 0.512 120.366 119.914 -0.099 0.000 2.407 370 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 370 V C 2.510 178.421 176.094 -0.306 0.000 1.055 370 V CA 1.653 63.847 62.300 -0.176 0.000 1.049 370 V CB -0.629 31.133 31.823 -0.102 0.000 0.662 370 V HN 0.391 nan 8.190 nan 0.000 0.455 371 E N -0.422 119.582 120.200 -0.325 0.000 2.077 371 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 371 E C 1.977 178.095 176.600 -0.804 0.000 0.989 371 E CA 1.464 57.522 56.400 -0.572 0.000 0.800 371 E CB -0.425 28.864 29.700 -0.686 0.000 0.746 371 E HN 0.650 nan 8.360 nan 0.000 0.452 372 F N 1.328 120.802 119.950 -0.794 0.000 2.102 372 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 372 F C 2.223 177.710 175.800 -0.522 0.000 1.105 372 F CA 1.594 59.228 58.000 -0.610 0.000 1.239 372 F CB -0.344 38.486 39.000 -0.282 0.000 0.991 372 F HN -0.008 nan 8.300 nan 0.000 0.474 373 A N 0.485 123.068 122.820 -0.395 0.000 1.858 373 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 373 A C 2.237 179.215 177.584 -1.010 0.000 1.190 373 A CA 1.938 53.601 52.037 -0.623 0.000 0.617 373 A CB -0.866 17.815 19.000 -0.531 0.000 0.827 373 A HN 0.445 nan 8.150 nan 0.000 0.443 374 K N -0.688 119.100 120.400 -1.020 0.000 2.173 374 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 374 K C 1.732 177.986 176.600 -0.576 0.000 1.046 374 K CA 1.662 57.386 56.287 -0.938 0.000 0.929 374 K CB -0.168 32.019 32.500 -0.523 0.000 0.720 374 K HN 0.410 nan 8.250 nan 0.000 0.453 375 R N 0.365 120.464 120.500 -0.669 0.000 2.359 375 R HA 0.181 4.521 4.340 -0.000 0.000 0.231 375 R C -0.062 175.931 176.300 -0.512 0.000 0.913 375 R CA -0.164 55.541 56.100 -0.658 0.000 1.075 375 R CB 0.187 29.777 30.300 -1.183 0.000 1.087 375 R HN 0.068 nan 8.270 nan 0.000 0.515 376 L N 2.662 123.674 121.223 -0.351 0.000 2.367 376 L HA 0.227 4.567 4.340 -0.000 0.000 0.275 376 L C -2.094 174.938 176.870 0.270 0.000 1.129 376 L CA -2.062 52.771 54.840 -0.010 0.000 0.839 376 L CB 0.589 42.668 42.059 0.035 0.000 1.133 376 L HN -0.296 nan 8.230 nan 0.000 0.453 377 P HA 0.011 nan 4.420 nan 0.000 0.261 377 P C 0.721 178.167 177.300 0.243 0.000 1.183 377 P CA 0.912 64.161 63.100 0.249 0.000 0.761 377 P CB 0.778 32.598 31.700 0.200 0.000 0.785 378 G N 2.676 111.568 108.800 0.153 0.000 2.349 378 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.213 378 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.213 378 G C 0.961 175.960 174.900 0.165 0.000 1.044 378 G CA 0.121 45.247 45.100 0.044 0.000 0.633 378 G HN 0.469 nan 8.290 nan 0.000 0.506 379 F N 3.240 123.349 119.950 0.265 0.000 2.065 379 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 379 F C 2.585 178.449 175.800 0.108 0.000 1.112 379 F CA 2.871 61.032 58.000 0.267 0.000 1.212 379 F CB -0.105 38.987 39.000 0.154 0.000 0.975 379 F HN 0.346 nan 8.300 nan 0.000 0.476 380 D N -0.135 120.387 120.400 0.204 0.000 2.351 380 D HA -0.199 4.441 4.640 -0.000 0.000 0.216 380 D C 1.326 177.620 176.300 -0.010 0.000 0.968 380 D CA 1.121 55.172 54.000 0.085 0.000 0.899 380 D CB -0.879 39.989 40.800 0.113 0.000 0.907 380 D HN 0.374 nan 8.370 nan 0.000 0.514 381 K N -0.276 120.105 120.400 -0.031 0.000 2.444 381 K HA 0.221 4.541 4.320 -0.000 0.000 0.193 381 K C 0.458 176.990 176.600 -0.114 0.000 1.024 381 K CA -0.079 56.174 56.287 -0.057 0.000 1.077 381 K CB 0.563 33.032 32.500 -0.051 0.000 0.833 381 K HN 0.207 nan 8.250 nan 0.000 0.517 382 L N 1.278 122.394 121.223 -0.177 0.000 2.352 382 L HA 0.360 4.700 4.340 -0.000 0.000 0.269 382 L C 0.243 177.001 176.870 -0.187 0.000 1.034 382 L CA -1.103 53.605 54.840 -0.220 0.000 0.806 382 L CB 0.951 42.822 42.059 -0.313 0.000 1.244 382 L HN -0.067 nan 8.230 nan 0.000 0.447 383 L N 1.100 122.231 121.223 -0.152 0.000 2.461 383 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 383 L C 1.425 178.225 176.870 -0.117 0.000 1.197 383 L CA -0.254 54.524 54.840 -0.102 0.000 0.836 383 L CB 0.383 42.400 42.059 -0.071 0.000 1.105 383 L HN 0.604 nan 8.230 nan 0.000 0.477 384 R N 1.801 122.256 120.500 -0.076 0.000 2.096 384 R HA -0.204 4.136 4.340 -0.000 0.000 0.240 384 R C 1.800 178.068 176.300 -0.054 0.000 1.139 384 R CA 2.040 58.105 56.100 -0.059 0.000 0.952 384 R CB -0.201 30.086 30.300 -0.022 0.000 0.854 384 R HN 0.702 nan 8.270 nan 0.000 0.436 385 E N -0.297 119.877 120.200 -0.044 0.000 2.085 385 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 385 E C 1.530 178.102 176.600 -0.046 0.000 0.994 385 E CA 1.400 57.781 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 0.428 nan 8.360 nan 0.000 0.453 386 D N 0.543 120.896 120.400 -0.078 0.000 2.183 386 D HA -0.115 4.525 4.640 -0.000 0.000 0.203 386 D C 1.944 178.176 176.300 -0.114 0.000 0.969 386 D CA 0.815 54.760 54.000 -0.093 0.000 0.842 386 D CB -0.094 40.631 40.800 -0.124 0.000 0.957 386 D HN 0.233 nan 8.370 nan 0.000 0.484 387 Q N 0.013 119.708 119.800 -0.174 0.000 2.050 387 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 387 Q C 2.231 178.253 176.000 0.038 0.000 0.980 387 Q CA 0.741 56.425 55.803 -0.199 0.000 0.840 387 Q CB 0.107 28.675 28.738 -0.284 0.000 0.898 387 Q HN 0.262 nan 8.270 nan 0.000 0.424 388 I N 0.793 121.375 120.570 0.021 0.000 2.127 388 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 388 I C 2.425 178.555 176.117 0.023 0.000 1.075 388 I CA 1.475 62.797 61.300 0.037 0.000 1.334 388 I CB -1.623 36.388 38.000 0.018 0.000 1.040 388 I HN 0.155 nan 8.210 nan 0.000 0.405 389 A N 1.134 123.955 122.820 0.002 0.000 1.892 389 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 389 A C 2.428 180.013 177.584 0.001 0.000 1.188 389 A CA 1.596 53.632 52.037 -0.001 0.000 0.631 389 A CB -0.946 18.047 19.000 -0.012 0.000 0.822 389 A HN 0.421 nan 8.150 nan 0.000 0.447 390 L N -0.846 120.377 121.223 0.000 0.000 2.046 390 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 390 L C 2.625 179.498 176.870 0.006 0.000 1.077 390 L CA 1.118 55.956 54.840 -0.004 0.000 0.747 390 L CB -0.615 41.436 42.059 -0.013 0.000 0.896 390 L HN 0.384 nan 8.230 nan 0.000 0.432 391 L N -0.471 120.782 121.223 0.049 0.000 2.046 391 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 391 L C 2.821 179.700 176.870 0.015 0.000 1.077 391 L CA 1.168 56.026 54.840 0.029 0.000 0.747 391 L CB -0.559 41.533 42.059 0.055 0.000 0.896 391 L HN 0.231 nan 8.230 nan 0.000 0.432 392 K N 0.330 120.741 120.400 0.019 0.000 2.032 392 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 392 K C 2.176 178.807 176.600 0.052 0.000 1.048 392 K CA 1.650 57.956 56.287 0.031 0.000 0.927 392 K CB -0.473 32.040 32.500 0.021 0.000 0.712 392 K HN 0.294 nan 8.250 nan 0.000 0.441 393 A N 1.367 124.193 122.820 0.010 0.000 1.969 393 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 393 A C 2.600 180.151 177.584 -0.054 0.000 1.169 393 A CA 1.684 53.707 52.037 -0.023 0.000 0.635 393 A CB -0.836 18.146 19.000 -0.030 0.000 0.810 393 A HN 0.618 nan 8.150 nan 0.000 0.445 394 C N -1.817 117.456 119.300 -0.046 0.000 2.563 394 C HA 0.184 4.644 4.460 -0.000 0.000 0.268 394 C C 2.596 177.547 174.990 -0.065 0.000 1.365 394 C CA 0.479 59.449 59.018 -0.079 0.000 1.754 394 C CB -1.103 26.588 27.740 -0.083 0.000 1.932 394 C HN 0.430 nan 8.230 nan 0.000 0.536 395 S N 3.251 118.966 115.700 0.025 0.000 2.404 395 S HA -0.256 4.214 4.470 -0.000 0.000 0.230 395 S C 2.138 176.789 174.600 0.084 0.000 1.046 395 S CA 2.604 60.888 58.200 0.139 0.000 1.135 395 S CB -0.958 62.488 63.200 0.410 0.000 1.056 395 S HN 0.967 nan 8.310 nan 0.000 0.426 396 S N 1.651 117.313 115.700 -0.064 0.000 2.419 396 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 396 S C 1.583 175.975 174.600 -0.347 0.000 1.019 396 S CA 1.137 59.087 58.200 -0.416 0.000 0.982 396 S CB -0.432 62.231 63.200 -0.895 0.000 0.789 396 S HN 0.594 nan 8.310 nan 0.000 0.490 397 E N 0.869 120.888 120.200 -0.302 0.000 2.030 397 E HA 0.026 4.376 4.350 -0.000 0.000 0.189 397 E C 2.181 178.512 176.600 -0.449 0.000 0.974 397 E CA 0.950 57.120 56.400 -0.382 0.000 0.807 397 E CB -0.348 29.151 29.700 -0.335 0.000 0.771 397 E HN 0.325 nan 8.360 nan 0.000 0.451 398 V N 2.995 122.712 119.914 -0.327 0.000 2.453 398 V HA -0.313 3.807 4.120 -0.000 0.000 0.252 398 V C 2.557 178.546 176.094 -0.177 0.000 1.068 398 V CA 2.160 64.294 62.300 -0.277 0.000 1.070 398 V CB -0.754 31.005 31.823 -0.107 0.000 0.664 398 V HN 0.438 nan 8.190 nan 0.000 0.461 399 M N -2.092 117.427 119.600 -0.136 0.000 2.374 399 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 399 M C 2.013 178.277 176.300 -0.060 0.000 1.067 399 M CA 1.721 56.984 55.300 -0.063 0.000 1.103 399 M CB -0.443 32.150 32.600 -0.012 0.000 1.402 399 M HN 0.150 nan 8.290 nan 0.000 0.444 400 M N 0.405 119.904 119.600 -0.169 0.000 2.229 400 M HA 0.011 4.491 4.480 -0.000 0.000 0.264 400 M C 2.032 178.483 176.300 0.252 0.000 1.063 400 M CA 1.549 56.786 55.300 -0.105 0.000 1.114 400 M CB -1.411 30.894 32.600 -0.492 0.000 1.387 400 M HN 0.420 nan 8.290 nan 0.000 0.420 401 F N 0.287 120.332 119.950 0.159 0.000 2.084 401 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 401 F C 2.694 178.523 175.800 0.047 0.000 1.111 401 F CA 0.571 58.721 58.000 0.250 0.000 1.224 401 F CB -0.342 38.795 39.000 0.228 0.000 0.991 401 F HN 0.136 nan 8.300 nan 0.000 0.471 402 R N 0.142 120.747 120.500 0.175 0.000 2.103 402 R HA -0.253 4.087 4.340 -0.000 0.000 0.242 402 R C 2.215 178.532 176.300 0.029 0.000 1.142 402 R CA 1.876 57.990 56.100 0.023 0.000 0.960 402 R CB -0.481 29.810 30.300 -0.015 0.000 0.858 402 R HN 0.390 nan 8.270 nan 0.000 0.439 403 M N 0.196 119.846 119.600 0.084 0.000 2.067 403 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 403 M C 2.246 178.645 176.300 0.165 0.000 1.069 403 M CA 2.102 57.466 55.300 0.107 0.000 1.117 403 M CB -0.163 32.510 32.600 0.121 0.000 1.334 403 M HN 0.178 nan 8.290 nan 0.000 0.407 404 A N 0.692 123.652 122.820 0.233 0.000 1.940 404 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 404 A C 2.080 179.753 177.584 0.149 0.000 1.176 404 A CA 1.926 54.097 52.037 0.223 0.000 0.631 404 A CB -0.779 18.406 19.000 0.308 0.000 0.814 404 A HN 0.648 nan 8.150 nan 0.000 0.446 405 R N -1.241 119.250 120.500 -0.015 0.000 2.237 405 R HA 0.022 4.362 4.340 -0.000 0.000 0.219 405 R C 0.890 177.182 176.300 -0.014 0.000 1.080 405 R CA 0.663 56.677 56.100 -0.143 0.000 0.995 405 R CB 0.028 30.104 30.300 -0.373 0.000 0.875 405 R HN 0.200 nan 8.270 nan 0.000 0.462 406 R N -0.371 120.164 120.500 0.058 0.000 2.552 406 R HA 0.088 4.428 4.340 -0.000 0.000 0.314 406 R C -0.740 175.650 176.300 0.151 0.000 1.041 406 R CA -0.290 55.857 56.100 0.078 0.000 1.076 406 R CB -0.108 30.231 30.300 0.066 0.000 1.290 406 R HN 0.114 nan 8.270 nan 0.000 0.563 407 Y N 1.288 121.614 120.300 0.043 0.000 2.335 407 Y HA 0.198 4.748 4.550 -0.000 0.000 0.331 407 Y C -0.433 175.454 175.900 -0.023 0.000 1.094 407 Y CA -1.282 56.837 58.100 0.032 0.000 1.253 407 Y CB 0.792 39.265 38.460 0.022 0.000 1.203 407 Y HN -0.016 nan 8.280 nan 0.000 0.508 408 D N 4.712 124.663 120.400 -0.748 0.000 2.349 408 D HA 0.287 4.926 4.640 -0.000 0.000 0.232 408 D C 0.393 176.053 176.300 -1.067 0.000 1.071 408 D CA -0.506 53.103 54.000 -0.651 0.000 0.832 408 D CB 1.338 41.946 40.800 -0.320 0.000 1.086 408 D HN 0.395 nan 8.370 nan 0.000 0.504 409 V N 3.472 122.876 119.914 -0.849 0.000 2.427 409 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 409 V C 2.344 178.231 176.094 -0.345 0.000 1.051 409 V CA 1.149 63.066 62.300 -0.638 0.000 1.048 409 V CB -0.748 30.720 31.823 -0.592 0.000 0.666 409 V HN 0.626 nan 8.190 nan 0.000 0.456 410 Q N 1.283 120.920 119.800 -0.271 0.000 2.062 410 Q HA -0.221 4.119 4.340 -0.000 0.000 0.209 410 Q C 2.351 178.274 176.000 -0.129 0.000 0.996 410 Q CA 2.739 58.450 55.803 -0.153 0.000 0.859 410 Q CB -0.705 27.961 28.738 -0.121 0.000 0.920 410 Q HN 0.849 nan 8.270 nan 0.000 0.415 411 T N -2.965 111.493 114.554 -0.161 0.000 3.105 411 T HA 0.122 4.472 4.350 -0.000 0.000 0.253 411 T C 0.092 174.739 174.700 -0.088 0.000 1.047 411 T CA 0.442 62.480 62.100 -0.103 0.000 0.944 411 T CB 0.168 68.987 68.868 -0.082 0.000 1.016 411 T HN 0.206 nan 8.240 nan 0.000 0.544 412 D N 0.593 120.901 120.400 -0.154 0.000 2.686 412 D HA -0.160 4.480 4.640 -0.000 0.000 0.235 412 D C -0.422 175.935 176.300 0.095 0.000 1.160 412 D CA 0.700 54.708 54.000 0.013 0.000 0.645 412 D CB -1.300 39.562 40.800 0.103 0.000 1.039 412 D HN 0.556 nan 8.370 nan 0.000 0.423 413 S N -0.972 114.697 115.700 -0.051 0.000 2.806 413 S HA 0.770 5.240 4.470 -0.000 0.000 0.306 413 S C -0.209 174.491 174.600 0.166 0.000 1.167 413 S CA -0.881 57.387 58.200 0.114 0.000 0.847 413 S CB 1.454 64.696 63.200 0.071 0.000 1.216 413 S HN 0.215 nan 8.310 nan 0.000 0.532 414 I N 1.916 122.673 120.570 0.311 0.000 2.406 414 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 414 I C -1.135 175.224 176.117 0.404 0.000 0.999 414 I CA -0.760 60.772 61.300 0.387 0.000 1.124 414 I CB 1.324 39.660 38.000 0.559 0.000 1.289 414 I HN 0.264 nan 8.210 nan 0.000 0.441 415 L N 6.881 128.275 121.223 0.286 0.000 2.363 415 L HA 0.294 4.634 4.340 -0.000 0.000 0.286 415 L C 0.067 177.157 176.870 0.367 0.000 1.106 415 L CA 0.195 55.193 54.840 0.263 0.000 0.859 415 L CB -1.045 41.088 42.059 0.124 0.000 1.223 415 L HN 0.374 nan 8.230 nan 0.000 0.446 416 F N 1.812 121.816 119.950 0.091 0.000 2.472 416 F HA 0.053 4.579 4.527 -0.000 0.000 0.312 416 F C 1.956 177.769 175.800 0.023 0.000 1.256 416 F CA -0.367 57.639 58.000 0.009 0.000 1.275 416 F CB 0.219 39.171 39.000 -0.079 0.000 1.228 416 F HN 0.157 nan 8.300 nan 0.000 0.567 417 V N 1.104 121.107 119.914 0.148 0.000 2.282 417 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 417 V C 1.791 177.952 176.094 0.112 0.000 1.057 417 V CA 2.198 64.556 62.300 0.096 0.000 1.032 417 V CB -0.811 31.037 31.823 0.042 0.000 0.645 417 V HN 0.788 nan 8.190 nan 0.000 0.447 418 N N 0.465 119.245 118.700 0.133 0.000 2.466 418 N HA -0.095 4.645 4.740 -0.000 0.000 0.211 418 N C 0.421 175.997 175.510 0.110 0.000 1.256 418 N CA 0.589 53.700 53.050 0.102 0.000 0.840 418 N CB -0.621 37.917 38.487 0.086 0.000 1.079 418 N HN 0.608 nan 8.380 nan 0.000 0.466 419 N N -0.743 118.031 118.700 0.124 0.000 2.895 419 N HA -0.191 4.549 4.740 -0.000 0.000 0.237 419 N C -0.573 175.000 175.510 0.106 0.000 0.934 419 N CA 0.986 54.096 53.050 0.100 0.000 0.984 419 N CB -1.053 37.469 38.487 0.058 0.000 1.089 419 N HN 0.479 nan 8.380 nan 0.000 0.604 420 Q N 1.630 121.513 119.800 0.137 0.000 2.263 420 Q HA 0.161 4.501 4.340 -0.000 0.000 0.270 420 Q C -2.120 173.955 176.000 0.124 0.000 1.104 420 Q CA -0.873 54.985 55.803 0.092 0.000 0.909 420 Q CB 0.505 29.309 28.738 0.111 0.000 1.214 420 Q HN 0.310 nan 8.270 nan 0.000 0.400 421 P HA 0.079 nan 4.420 nan 0.000 0.276 421 P C -1.142 176.139 177.300 -0.033 0.000 1.235 421 P CA -0.132 63.008 63.100 0.067 0.000 0.772 421 P CB 0.383 32.093 31.700 0.017 0.000 0.871 422 Y N 1.373 121.563 120.300 -0.183 0.000 2.330 422 Y HA 0.348 4.898 4.550 -0.000 0.000 0.336 422 Y C 1.405 177.365 175.900 0.100 0.000 1.036 422 Y CA 0.195 58.173 58.100 -0.203 0.000 1.125 422 Y CB 1.722 39.805 38.460 -0.627 0.000 1.194 422 Y HN 0.432 nan 8.280 nan 0.000 0.469 423 S N 2.369 118.188 115.700 0.199 0.000 2.823 423 S HA 0.560 5.030 4.470 -0.000 0.000 0.316 423 S C 0.941 175.706 174.600 0.276 0.000 1.116 423 S CA -0.972 57.354 58.200 0.211 0.000 0.911 423 S CB 1.533 64.785 63.200 0.086 0.000 1.276 423 S HN 0.673 nan 8.310 nan 0.000 0.565 424 R N 0.871 121.474 120.500 0.171 0.000 2.096 424 R HA -0.112 4.228 4.340 -0.000 0.000 0.240 424 R C 1.529 177.926 176.300 0.161 0.000 1.139 424 R CA 2.125 58.314 56.100 0.148 0.000 0.952 424 R CB -0.831 29.521 30.300 0.087 0.000 0.854 424 R HN 0.666 nan 8.270 nan 0.000 0.436 425 D N 0.485 120.946 120.400 0.101 0.000 2.123 425 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 425 D C 2.023 178.361 176.300 0.063 0.000 0.992 425 D CA 1.539 55.576 54.000 0.062 0.000 0.833 425 D CB -0.151 40.658 40.800 0.016 0.000 0.954 425 D HN 0.155 nan 8.370 nan 0.000 0.455 426 S N 0.413 116.143 115.700 0.050 0.000 2.353 426 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 426 S C 2.043 176.701 174.600 0.096 0.000 1.035 426 S CA 0.961 59.143 58.200 -0.030 0.000 1.025 426 S CB -0.667 62.412 63.200 -0.201 0.000 0.902 426 S HN 0.311 nan 8.310 nan 0.000 0.440 427 Y N 2.009 122.395 120.300 0.142 0.000 2.224 427 Y HA -0.105 4.445 4.550 -0.000 0.000 0.289 427 Y C 2.561 178.536 175.900 0.125 0.000 1.146 427 Y CA 1.051 59.254 58.100 0.173 0.000 1.182 427 Y CB -0.668 37.893 38.460 0.170 0.000 0.983 427 Y HN 0.222 nan 8.280 nan 0.000 0.524 428 N N 0.299 119.145 118.700 0.244 0.000 2.069 428 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 428 N C 1.607 177.179 175.510 0.103 0.000 1.031 428 N CA 1.332 54.470 53.050 0.147 0.000 0.852 428 N CB -0.428 38.121 38.487 0.102 0.000 1.018 428 N HN 0.257 nan 8.380 nan 0.000 0.423 429 L N -0.448 120.822 121.223 0.078 0.000 2.127 429 L HA -0.091 4.248 4.340 -0.000 0.000 0.211 429 L C 2.014 178.922 176.870 0.062 0.000 1.089 429 L CA 1.129 55.994 54.840 0.043 0.000 0.757 429 L CB -0.477 41.586 42.059 0.007 0.000 0.899 429 L HN 0.238 nan 8.230 nan 0.000 0.434 430 A N -0.484 122.401 122.820 0.108 0.000 2.238 430 A HA 0.284 4.604 4.320 -0.000 0.000 0.208 430 A C 1.642 179.338 177.584 0.187 0.000 1.177 430 A CA 0.725 52.864 52.037 0.170 0.000 0.804 430 A CB -0.359 18.757 19.000 0.195 0.000 0.823 430 A HN 0.518 nan 8.150 nan 0.000 0.482 431 G N -1.377 107.500 108.800 0.128 0.000 2.142 431 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.225 431 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.225 431 G C 0.164 175.155 174.900 0.152 0.000 1.015 431 G CA 0.344 45.498 45.100 0.089 0.000 0.716 431 G HN 0.472 nan 8.290 nan 0.000 0.508 432 M N 0.414 120.141 119.600 0.213 0.000 3.320 432 M HA 0.332 4.812 4.480 -0.000 0.000 0.414 432 M C 1.599 178.033 176.300 0.224 0.000 1.553 432 M CA 0.376 55.823 55.300 0.244 0.000 0.742 432 M CB 1.066 33.885 32.600 0.366 0.000 1.434 432 M HN 0.218 nan 8.290 nan 0.000 0.505 433 G N 0.234 109.127 108.800 0.156 0.000 2.712 433 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.212 433 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.212 433 G C 1.037 175.979 174.900 0.069 0.000 1.142 433 G CA 0.297 45.468 45.100 0.118 0.000 0.789 433 G HN 0.445 nan 8.290 nan 0.000 0.535 434 E N 0.343 120.581 120.200 0.063 0.000 2.077 434 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 434 E C 2.638 179.247 176.600 0.014 0.000 0.989 434 E CA 1.733 58.154 56.400 0.035 0.000 0.800 434 E CB -0.076 29.646 29.700 0.037 0.000 0.746 434 E HN 0.515 nan 8.360 nan 0.000 0.452 435 T N -1.756 112.804 114.554 0.010 0.000 3.001 435 T HA 0.097 4.447 4.350 -0.000 0.000 0.251 435 T C 1.729 176.393 174.700 -0.060 0.000 1.040 435 T CA -0.269 61.815 62.100 -0.027 0.000 0.985 435 T CB -0.018 68.826 68.868 -0.040 0.000 1.011 435 T HN 0.019 nan 8.240 nan 0.000 0.509 436 I N 2.442 122.965 120.570 -0.080 0.000 2.236 436 I HA -0.174 3.996 4.170 -0.000 0.000 0.249 436 I C 2.175 178.232 176.117 -0.099 0.000 1.102 436 I CA 1.543 62.730 61.300 -0.188 0.000 1.365 436 I CB -0.369 37.515 38.000 -0.192 0.000 1.051 436 I HN 0.152 nan 8.210 nan 0.000 0.420 437 E N 0.582 120.761 120.200 -0.035 0.000 2.038 437 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 437 E C 1.990 178.603 176.600 0.022 0.000 1.000 437 E CA 1.664 58.065 56.400 0.000 0.000 0.803 437 E CB -0.546 29.155 29.700 0.000 0.000 0.750 437 E HN 0.567 nan 8.360 nan 0.000 0.448 438 D N 0.191 120.591 120.400 -0.000 0.000 2.144 438 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 438 D C 2.039 178.386 176.300 0.079 0.000 0.984 438 D CA 0.455 54.471 54.000 0.027 0.000 0.834 438 D CB -0.035 40.751 40.800 -0.025 0.000 0.955 438 D HN 0.057 nan 8.370 nan 0.000 0.465 439 L N 0.629 121.855 121.223 0.004 0.000 1.994 439 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 439 L C 2.318 179.216 176.870 0.046 0.000 1.071 439 L CA 1.075 55.917 54.840 0.002 0.000 0.745 439 L CB -0.993 41.000 42.059 -0.109 0.000 0.892 439 L HN 0.069 nan 8.230 nan 0.000 0.431 440 L N -1.080 120.141 121.223 -0.004 0.000 2.079 440 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 440 L C 2.585 179.401 176.870 -0.089 0.000 1.081 440 L CA 1.695 56.511 54.840 -0.041 0.000 0.752 440 L CB -1.282 40.795 42.059 0.029 0.000 0.896 440 L HN 0.457 nan 8.230 nan 0.000 0.433 441 H N -1.484 117.555 119.070 -0.053 0.000 2.319 441 H HA -0.268 4.288 4.556 -0.000 0.000 0.299 441 H C 2.113 177.418 175.328 -0.039 0.000 1.092 441 H CA 2.035 58.059 56.048 -0.040 0.000 1.302 441 H CB -0.277 29.488 29.762 0.005 0.000 1.373 441 H HN 0.239 nan 8.280 nan 0.000 0.497 442 F N 0.415 120.324 119.950 -0.069 0.000 2.126 442 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 442 F C 2.356 178.056 175.800 -0.166 0.000 1.096 442 F CA 1.525 59.472 58.000 -0.089 0.000 1.255 442 F CB -0.979 38.010 39.000 -0.018 0.000 0.997 442 F HN 0.317 nan 8.300 nan 0.000 0.479 443 C N 0.753 119.893 119.300 -0.267 0.000 2.413 443 C HA -0.178 4.282 4.460 -0.000 0.000 0.276 443 C C 2.810 177.417 174.990 -0.638 0.000 1.248 443 C CA 1.323 60.038 59.018 -0.505 0.000 1.742 443 C CB -1.360 25.922 27.740 -0.763 0.000 2.017 443 C HN 0.456 nan 8.230 nan 0.000 0.481 444 R N 0.058 120.170 120.500 -0.646 0.000 2.066 444 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 444 R C 2.280 178.436 176.300 -0.239 0.000 1.131 444 R CA 1.886 57.764 56.100 -0.369 0.000 0.955 444 R CB -0.828 29.302 30.300 -0.283 0.000 0.851 444 R HN 0.499 nan 8.270 nan 0.000 0.432 445 T N 1.192 115.508 114.554 -0.396 0.000 2.635 445 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 445 T C 1.851 176.378 174.700 -0.288 0.000 1.040 445 T CA 1.450 63.349 62.100 -0.336 0.000 1.156 445 T CB -0.093 68.553 68.868 -0.369 0.000 0.863 445 T HN 0.092 nan 8.240 nan 0.000 0.430 446 M N -0.028 119.315 119.600 -0.427 0.000 2.080 446 M HA -0.090 4.390 4.480 -0.000 0.000 0.260 446 M C 2.140 178.373 176.300 -0.112 0.000 1.068 446 M CA 1.565 56.669 55.300 -0.327 0.000 1.109 446 M CB -1.201 31.180 32.600 -0.365 0.000 1.342 446 M HN 0.384 nan 8.290 nan 0.000 0.405 447 Y N 1.524 121.738 120.300 -0.145 0.000 2.128 447 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 447 Y C 2.751 178.629 175.900 -0.036 0.000 1.154 447 Y CA 2.546 60.632 58.100 -0.024 0.000 1.149 447 Y CB -0.317 38.179 38.460 0.060 0.000 0.976 447 Y HN 0.428 nan 8.280 nan 0.000 0.505 448 S N -0.079 115.589 115.700 -0.052 0.000 2.440 448 S HA -0.254 4.216 4.470 -0.000 0.000 0.238 448 S C 1.749 176.246 174.600 -0.171 0.000 1.010 448 S CA 1.626 59.752 58.200 -0.124 0.000 0.972 448 S CB -0.670 62.507 63.200 -0.039 0.000 0.774 448 S HN 0.612 nan 8.310 nan 0.000 0.501 449 M N 0.446 119.947 119.600 -0.166 0.000 2.618 449 M HA 0.259 4.739 4.480 -0.000 0.000 0.240 449 M C 0.139 176.345 176.300 -0.157 0.000 1.123 449 M CA 0.062 55.273 55.300 -0.148 0.000 1.060 449 M CB -0.170 32.339 32.600 -0.153 0.000 1.535 449 M HN 0.191 nan 8.290 nan 0.000 0.507 450 R N 0.570 120.945 120.500 -0.209 0.000 3.251 450 R HA -0.131 4.209 4.340 -0.000 0.000 0.249 450 R C -0.892 175.349 176.300 -0.098 0.000 0.949 450 R CA -0.098 55.896 56.100 -0.177 0.000 0.645 450 R CB -2.310 27.901 30.300 -0.149 0.000 1.065 450 R HN 0.160 nan 8.270 nan 0.000 0.452 451 V N 1.831 121.679 119.914 -0.110 0.000 2.572 451 V HA 0.014 4.134 4.120 -0.000 0.000 0.291 451 V C 1.003 177.118 176.094 0.035 0.000 1.039 451 V CA 0.175 62.380 62.300 -0.159 0.000 1.055 451 V CB 1.047 32.536 31.823 -0.557 0.000 0.969 451 V HN 0.364 nan 8.190 nan 0.000 0.482 452 D N 3.633 124.060 120.400 0.045 0.000 2.478 452 D HA 0.195 4.835 4.640 -0.000 0.000 0.263 452 D C 0.893 177.288 176.300 0.158 0.000 1.153 452 D CA -0.752 53.319 54.000 0.119 0.000 1.038 452 D CB 0.392 41.260 40.800 0.113 0.000 1.120 452 D HN 0.180 nan 8.370 nan 0.000 0.564 453 N N -0.244 118.522 118.700 0.111 0.000 2.094 453 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 453 N C 1.701 177.225 175.510 0.023 0.000 1.023 453 N CA 1.876 54.973 53.050 0.079 0.000 0.857 453 N CB -0.699 37.817 38.487 0.049 0.000 1.013 453 N HN 0.631 nan 8.380 nan 0.000 0.426 454 A N 1.498 124.257 122.820 -0.100 0.000 1.873 454 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 454 A C 2.117 179.529 177.584 -0.286 0.000 1.186 454 A CA 1.360 53.223 52.037 -0.291 0.000 0.616 454 A CB -0.515 18.020 19.000 -0.776 0.000 0.823 454 A HN 0.355 nan 8.150 nan 0.000 0.442 455 E N -1.364 118.665 120.200 -0.284 0.000 2.085 455 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 455 E C 1.853 178.328 176.600 -0.209 0.000 0.994 455 E CA 1.557 57.829 56.400 -0.213 0.000 0.801 455 E CB -0.356 29.246 29.700 -0.164 0.000 0.743 455 E HN 0.795 nan 8.360 nan 0.000 0.453 456 Y N 0.767 120.936 120.300 -0.219 0.000 2.145 456 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 456 Y C 2.523 178.301 175.900 -0.202 0.000 1.145 456 Y CA 1.136 59.048 58.100 -0.314 0.000 1.148 456 Y CB -0.218 38.083 38.460 -0.265 0.000 0.981 456 Y HN 0.059 nan 8.280 nan 0.000 0.507 457 A N -0.161 122.708 122.820 0.081 0.000 1.858 457 A HA -0.184 4.135 4.320 -0.000 0.000 0.216 457 A C 2.086 179.780 177.584 0.183 0.000 1.190 457 A CA 1.579 53.713 52.037 0.161 0.000 0.617 457 A CB -0.954 18.168 19.000 0.204 0.000 0.827 457 A HN 0.344 nan 8.150 nan 0.000 0.443 458 L N -1.010 120.273 121.223 0.101 0.000 1.989 458 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 458 L C 2.523 179.459 176.870 0.111 0.000 1.071 458 L CA 1.510 56.431 54.840 0.134 0.000 0.749 458 L CB -1.592 40.528 42.059 0.101 0.000 0.890 458 L HN 0.326 nan 8.230 nan 0.000 0.431 459 L N -0.410 120.834 121.223 0.035 0.000 2.043 459 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 459 L C 2.562 179.572 176.870 0.234 0.000 1.075 459 L CA 1.952 56.825 54.840 0.055 0.000 0.752 459 L CB -1.146 40.797 42.059 -0.194 0.000 0.891 459 L HN 0.296 nan 8.230 nan 0.000 0.432 460 T N -0.619 114.083 114.554 0.247 0.000 2.684 460 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 460 T C 1.911 176.736 174.700 0.207 0.000 1.036 460 T CA 1.456 63.756 62.100 0.333 0.000 1.148 460 T CB -0.521 68.464 68.868 0.194 0.000 0.863 460 T HN 0.473 nan 8.240 nan 0.000 0.436 461 A N 1.220 124.131 122.820 0.153 0.000 1.883 461 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 461 A C 2.325 179.904 177.584 -0.008 0.000 1.186 461 A CA 1.434 53.422 52.037 -0.082 0.000 0.624 461 A CB -0.929 17.746 19.000 -0.541 0.000 0.822 461 A HN 0.522 nan 8.150 nan 0.000 0.444 462 I N -0.413 120.206 120.570 0.082 0.000 2.194 462 I HA -0.255 3.915 4.170 -0.000 0.000 0.246 462 I C 2.348 178.546 176.117 0.135 0.000 1.093 462 I CA 1.308 62.710 61.300 0.169 0.000 1.355 462 I CB -0.287 37.811 38.000 0.165 0.000 1.046 462 I HN 0.179 nan 8.210 nan 0.000 0.413 463 V N 1.038 121.019 119.914 0.111 0.000 2.358 463 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 463 V C 2.272 178.352 176.094 -0.022 0.000 1.047 463 V CA 1.818 64.147 62.300 0.047 0.000 1.035 463 V CB -0.376 31.462 31.823 0.026 0.000 0.658 463 V HN 0.330 nan 8.190 nan 0.000 0.452 464 I N -0.923 119.596 120.570 -0.086 0.000 2.208 464 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 464 I C 1.167 177.090 176.117 -0.324 0.000 1.097 464 I CA 1.724 62.871 61.300 -0.255 0.000 1.363 464 I CB -0.251 37.491 38.000 -0.430 0.000 1.051 464 I HN 0.223 nan 8.210 nan 0.000 0.413 465 F N 1.204 121.177 119.950 0.038 0.000 2.871 465 F HA 0.208 4.735 4.527 -0.000 0.000 0.317 465 F C 0.761 176.585 175.800 0.040 0.000 1.193 465 F CA -0.323 57.706 58.000 0.049 0.000 1.311 465 F CB -0.186 38.865 39.000 0.085 0.000 1.380 465 F HN -0.149 nan 8.300 nan 0.000 0.557 466 S N 0.034 115.805 115.700 0.118 0.000 2.608 466 S HA 0.232 4.702 4.470 -0.000 0.000 0.291 466 S C 0.030 174.667 174.600 0.061 0.000 1.146 466 S CA -0.972 57.279 58.200 0.084 0.000 1.043 466 S CB 1.062 64.284 63.200 0.036 0.000 1.037 466 S HN 0.202 nan 8.310 nan 0.000 0.520 467 E N 2.713 122.946 120.200 0.054 0.000 2.415 467 E HA 0.095 4.445 4.350 -0.000 0.000 0.260 467 E C -0.118 176.495 176.600 0.021 0.000 1.016 467 E CA 0.310 56.733 56.400 0.039 0.000 0.924 467 E CB 0.316 30.041 29.700 0.041 0.000 0.961 467 E HN 0.285 nan 8.360 nan 0.000 0.459 468 R N 2.871 123.379 120.500 0.013 0.000 2.854 468 R HA 0.502 4.842 4.340 -0.000 0.000 0.271 468 R C -2.365 173.938 176.300 0.005 0.000 0.994 468 R CA -2.213 53.888 56.100 0.002 0.000 0.945 468 R CB 0.536 30.833 30.300 -0.005 0.000 1.194 468 R HN 0.272 nan 8.270 nan 0.000 0.476 469 P HA 0.126 nan 4.420 nan 0.000 0.272 469 P C -0.459 176.844 177.300 0.006 0.000 1.230 469 P CA 0.090 63.194 63.100 0.007 0.000 0.788 469 P CB 0.526 32.229 31.700 0.005 0.000 0.949 470 A N 0.024 122.850 122.820 0.010 0.000 2.846 470 A HA -0.169 4.150 4.320 -0.000 0.000 0.287 470 A C -0.261 177.325 177.584 0.003 0.000 1.469 470 A CA 0.213 52.255 52.037 0.008 0.000 0.757 470 A CB -2.411 16.593 19.000 0.007 0.000 1.033 470 A HN 0.375 nan 8.150 nan 0.000 0.516 471 L N -0.339 120.887 121.223 0.004 0.000 2.296 471 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 471 L C 1.218 178.086 176.870 -0.004 0.000 1.023 471 L CA -0.102 54.732 54.840 -0.010 0.000 0.812 471 L CB 0.990 43.041 42.059 -0.013 0.000 1.223 471 L HN 0.400 nan 8.230 nan 0.000 0.421 472 I N 1.971 122.531 120.570 -0.017 0.000 2.094 472 I HA -0.126 4.044 4.170 -0.000 0.000 0.234 472 I C 0.566 176.689 176.117 0.011 0.000 1.063 472 I CA 1.099 62.401 61.300 0.004 0.000 1.328 472 I CB 0.103 38.100 38.000 -0.005 0.000 1.058 472 I HN 0.644 nan 8.210 nan 0.000 0.400 473 E N 1.097 121.238 120.200 -0.099 0.000 2.462 473 E HA 0.148 4.498 4.350 -0.000 0.000 0.255 473 E C 1.336 177.620 176.600 -0.526 0.000 1.311 473 E CA -0.016 56.202 56.400 -0.304 0.000 1.629 473 E CB 0.484 29.904 29.700 -0.466 0.000 1.510 473 E HN 0.456 nan 8.360 nan 0.000 0.438 474 G N 2.184 110.873 108.800 -0.185 0.000 2.556 474 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 474 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 474 G C 1.314 176.125 174.900 -0.149 0.000 1.156 474 G CA 0.994 46.029 45.100 -0.107 0.000 0.766 474 G HN 0.659 nan 8.290 nan 0.000 0.583 475 W N 1.085 122.398 121.300 0.022 0.000 2.325 475 W HA -0.069 4.591 4.660 -0.000 0.000 0.299 475 W C 1.973 178.501 176.519 0.015 0.000 1.215 475 W CA 1.237 58.593 57.345 0.019 0.000 1.244 475 W CB -0.894 28.573 29.460 0.011 0.000 1.140 475 W HN 0.296 nan 8.180 nan 0.000 0.523 476 K N 1.192 120.844 120.400 -1.248 0.000 2.097 476 K HA -0.117 4.202 4.320 -0.000 0.000 0.205 476 K C 2.024 178.378 176.600 -0.411 0.000 1.050 476 K CA 1.781 57.450 56.287 -1.031 0.000 0.938 476 K CB -0.080 31.598 32.500 -1.369 0.000 0.718 476 K HN 0.040 nan 8.250 nan 0.000 0.442 477 V N 1.516 121.249 119.914 -0.303 0.000 2.307 477 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 477 V C 2.345 178.431 176.094 -0.013 0.000 1.045 477 V CA 2.180 64.435 62.300 -0.075 0.000 1.024 477 V CB -0.557 31.272 31.823 0.009 0.000 0.651 477 V HN 0.478 nan 8.190 nan 0.000 0.449 478 E N 0.436 120.636 120.200 0.000 0.000 2.085 478 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 478 E C 2.253 178.882 176.600 0.048 0.000 0.994 478 E CA 1.460 57.895 56.400 0.058 0.000 0.801 478 E CB -0.052 29.700 29.700 0.086 0.000 0.743 478 E HN 0.546 nan 8.360 nan 0.000 0.453 479 K N 0.135 120.552 120.400 0.027 0.000 2.097 479 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 479 K C 2.265 178.838 176.600 -0.045 0.000 1.049 479 K CA 1.271 57.573 56.287 0.025 0.000 0.933 479 K CB -0.151 32.387 32.500 0.064 0.000 0.717 479 K HN 0.320 nan 8.250 nan 0.000 0.442 480 I N 1.234 121.729 120.570 -0.126 0.000 2.252 480 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 480 I C 2.863 178.913 176.117 -0.111 0.000 1.102 480 I CA 1.176 62.322 61.300 -0.256 0.000 1.385 480 I CB -0.321 37.331 38.000 -0.580 0.000 1.064 480 I HN 0.259 nan 8.210 nan 0.000 0.414 481 Q N 1.239 121.056 119.800 0.027 0.000 2.096 481 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 481 Q C 2.030 178.144 176.000 0.190 0.000 0.982 481 Q CA 1.817 57.755 55.803 0.225 0.000 0.850 481 Q CB 0.005 28.875 28.738 0.220 0.000 0.901 481 Q HN 0.508 nan 8.270 nan 0.000 0.422 482 E N 0.238 120.497 120.200 0.099 0.000 2.070 482 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 482 E C 2.023 178.652 176.600 0.048 0.000 1.004 482 E CA 1.645 58.094 56.400 0.083 0.000 0.805 482 E CB -0.243 29.488 29.700 0.052 0.000 0.744 482 E HN 0.475 nan 8.360 nan 0.000 0.451 483 I N 0.071 120.613 120.570 -0.046 0.000 2.208 483 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 483 I C 2.063 178.091 176.117 -0.149 0.000 1.097 483 I CA 1.328 62.534 61.300 -0.157 0.000 1.363 483 I CB -0.382 37.421 38.000 -0.329 0.000 1.051 483 I HN 0.139 nan 8.210 nan 0.000 0.413 484 Y N 0.598 120.935 120.300 0.061 0.000 2.242 484 Y HA -0.132 4.417 4.550 -0.000 0.000 0.291 484 Y C 2.391 178.378 175.900 0.145 0.000 1.137 484 Y CA 1.044 59.212 58.100 0.112 0.000 1.181 484 Y CB -0.548 38.007 38.460 0.158 0.000 0.989 484 Y HN 0.059 nan 8.280 nan 0.000 0.527 485 L N -0.272 121.126 121.223 0.291 0.000 2.083 485 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 485 L C 2.202 179.233 176.870 0.268 0.000 1.083 485 L CA 1.498 56.526 54.840 0.313 0.000 0.752 485 L CB -0.441 41.790 42.059 0.286 0.000 0.899 485 L HN 0.250 nan 8.230 nan 0.000 0.433 486 E N -0.030 120.256 120.200 0.143 0.000 2.077 486 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 486 E C 2.323 178.961 176.600 0.063 0.000 0.989 486 E CA 1.107 57.543 56.400 0.060 0.000 0.800 486 E CB -0.182 29.529 29.700 0.018 0.000 0.746 486 E HN 0.501 nan 8.360 nan 0.000 0.452 487 A N 1.569 124.443 122.820 0.090 0.000 1.883 487 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 487 A C 2.183 179.868 177.584 0.168 0.000 1.186 487 A CA 1.030 53.131 52.037 0.107 0.000 0.624 487 A CB -0.746 18.320 19.000 0.111 0.000 0.822 487 A HN 0.239 nan 8.150 nan 0.000 0.444 488 L N -1.143 120.217 121.223 0.228 0.000 1.970 488 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 488 L C 2.802 179.839 176.870 0.279 0.000 1.071 488 L CA 2.391 57.407 54.840 0.294 0.000 0.751 488 L CB -0.420 41.875 42.059 0.392 0.000 0.889 488 L HN 0.442 nan 8.230 nan 0.000 0.432 489 R N 0.344 120.916 120.500 0.121 0.000 2.094 489 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 489 R C 2.157 178.385 176.300 -0.121 0.000 1.137 489 R CA 2.171 58.069 56.100 -0.336 0.000 0.943 489 R CB -1.033 28.841 30.300 -0.710 0.000 0.850 489 R HN 0.489 nan 8.270 nan 0.000 0.433 490 A N -0.644 122.151 122.820 -0.041 0.000 1.873 490 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 490 A C 2.283 179.882 177.584 0.025 0.000 1.193 490 A CA 1.779 53.807 52.037 -0.015 0.000 0.629 490 A CB -1.210 17.797 19.000 0.012 0.000 0.826 490 A HN 0.617 nan 8.150 nan 0.000 0.447 491 Y N 0.674 120.968 120.300 -0.009 0.000 2.165 491 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 491 Y C 2.319 178.220 175.900 0.002 0.000 1.155 491 Y CA 2.094 60.195 58.100 0.002 0.000 1.164 491 Y CB -0.227 38.249 38.460 0.028 0.000 0.978 491 Y HN 0.080 nan 8.280 nan 0.000 0.513 492 V N 0.303 120.305 119.914 0.146 0.000 2.427 492 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 492 V C 1.995 178.060 176.094 -0.048 0.000 1.051 492 V CA 2.021 64.366 62.300 0.076 0.000 1.048 492 V CB -0.645 31.286 31.823 0.180 0.000 0.666 492 V HN 0.396 nan 8.190 nan 0.000 0.456 493 D N 0.123 120.480 120.400 -0.071 0.000 2.117 493 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 493 D C 2.043 178.281 176.300 -0.104 0.000 0.987 493 D CA 1.726 55.675 54.000 -0.085 0.000 0.829 493 D CB -0.388 40.358 40.800 -0.092 0.000 0.961 493 D HN 0.604 nan 8.370 nan 0.000 0.460 494 N N 0.209 118.823 118.700 -0.144 0.000 2.039 494 N HA -0.127 4.613 4.740 -0.000 0.000 0.193 494 N C 0.062 175.456 175.510 -0.194 0.000 1.044 494 N CA 0.680 53.629 53.050 -0.169 0.000 0.847 494 N CB 0.259 38.621 38.487 -0.209 0.000 1.030 494 N HN 0.002 nan 8.380 nan 0.000 0.422 495 R N 0.329 120.650 120.500 -0.298 0.000 2.287 495 R HA 0.341 4.681 4.340 -0.000 0.000 0.316 495 R C -0.197 176.008 176.300 -0.158 0.000 1.050 495 R CA -0.342 55.608 56.100 -0.250 0.000 0.983 495 R CB 1.294 31.368 30.300 -0.377 0.000 1.140 495 R HN 0.235 nan 8.270 nan 0.000 0.528 496 R N 0.754 121.200 120.500 -0.090 0.000 2.458 496 R HA -0.044 4.296 4.340 -0.000 0.000 0.039 496 R C -0.766 175.514 176.300 -0.033 0.000 0.512 496 R CA -0.092 55.981 56.100 -0.045 0.000 0.900 496 R CB -0.155 30.133 30.300 -0.019 0.000 0.866 496 R HN 0.397 nan 8.270 nan 0.000 0.569 497 K N 2.658 123.033 120.400 -0.042 0.000 2.253 497 K HA 0.148 4.468 4.320 -0.000 0.000 0.273 497 K C -2.164 174.422 176.600 -0.023 0.000 1.118 497 K CA 0.016 56.284 56.287 -0.032 0.000 1.100 497 K CB 0.062 32.540 32.500 -0.038 0.000 0.932 497 K HN -0.006 nan 8.250 nan 0.000 0.433 498 P HA 0.080 nan 4.420 nan 0.000 0.231 498 P C -1.774 175.524 177.300 -0.004 0.000 1.143 498 P CA -0.724 62.370 63.100 -0.010 0.000 1.147 498 P CB 0.781 32.474 31.700 -0.011 0.000 2.527 499 K N 1.037 121.436 120.400 -0.001 0.000 3.898 499 K HA -0.167 4.153 4.320 -0.000 0.000 0.282 499 K C -2.063 174.547 176.600 0.017 0.000 1.014 499 K CA -0.061 56.231 56.287 0.008 0.000 0.848 499 K CB -1.112 31.395 32.500 0.012 0.000 1.469 499 K HN 0.244 nan 8.250 nan 0.000 0.446 500 P HA -0.194 nan 4.420 nan 0.000 0.214 500 P C 1.660 178.996 177.300 0.060 0.000 1.163 500 P CA 1.816 64.927 63.100 0.018 0.000 0.883 500 P CB 0.095 31.785 31.700 -0.018 0.000 0.788 501 G N -1.317 107.509 108.800 0.043 0.000 2.485 501 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.221 501 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.221 501 G C 1.437 176.431 174.900 0.156 0.000 1.115 501 G CA 1.536 46.692 45.100 0.094 0.000 0.751 501 G HN 0.211 nan 8.290 nan 0.000 0.567 502 T N 1.065 115.677 114.554 0.096 0.000 2.770 502 T HA -0.031 4.319 4.350 -0.000 0.000 0.263 502 T C 2.346 177.095 174.700 0.082 0.000 1.039 502 T CA 0.820 62.967 62.100 0.078 0.000 1.142 502 T CB -0.107 68.786 68.868 0.042 0.000 0.868 502 T HN 0.142 nan 8.240 nan 0.000 0.435 503 I N 1.040 121.660 120.570 0.083 0.000 2.264 503 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 503 I C 1.882 178.067 176.117 0.114 0.000 1.111 503 I CA 0.903 62.245 61.300 0.070 0.000 1.382 503 I CB -0.683 37.354 38.000 0.063 0.000 1.060 503 I HN 0.161 nan 8.210 nan 0.000 0.418 504 F N 1.397 121.352 119.950 0.009 0.000 2.095 504 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 504 F C 2.423 178.235 175.800 0.019 0.000 1.104 504 F CA 1.601 59.613 58.000 0.020 0.000 1.232 504 F CB -0.607 38.409 39.000 0.027 0.000 0.987 504 F HN 0.057 nan 8.300 nan 0.000 0.475 505 A N 0.121 122.966 122.820 0.043 0.000 1.898 505 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 505 A C 2.269 179.804 177.584 -0.082 0.000 1.181 505 A CA 1.652 53.652 52.037 -0.062 0.000 0.620 505 A CB -0.646 18.377 19.000 0.038 0.000 0.819 505 A HN 0.441 nan 8.150 nan 0.000 0.442 506 K N -0.282 120.095 120.400 -0.037 0.000 2.063 506 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 506 K C 1.850 178.408 176.600 -0.070 0.000 1.048 506 K CA 1.471 57.734 56.287 -0.041 0.000 0.928 506 K CB -0.443 32.040 32.500 -0.029 0.000 0.713 506 K HN 0.477 nan 8.250 nan 0.000 0.442 507 L N 0.888 122.050 121.223 -0.102 0.000 2.046 507 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 507 L C 2.328 179.123 176.870 -0.125 0.000 1.077 507 L CA 1.049 55.814 54.840 -0.126 0.000 0.747 507 L CB -0.436 41.540 42.059 -0.138 0.000 0.896 507 L HN 0.184 nan 8.230 nan 0.000 0.432 508 L N -0.409 120.689 121.223 -0.210 0.000 2.201 508 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 508 L C 2.831 179.659 176.870 -0.070 0.000 1.105 508 L CA 1.228 55.961 54.840 -0.178 0.000 0.775 508 L CB -0.564 41.315 42.059 -0.300 0.000 0.913 508 L HN 0.398 nan 8.230 nan 0.000 0.440 509 S N -0.709 114.959 115.700 -0.053 0.000 2.442 509 S HA -0.117 4.353 4.470 -0.000 0.000 0.236 509 S C 1.872 176.495 174.600 0.038 0.000 1.007 509 S CA 0.900 59.096 58.200 -0.007 0.000 0.965 509 S CB -0.619 62.580 63.200 -0.003 0.000 0.773 509 S HN 0.184 nan 8.310 nan 0.000 0.504 510 V N 2.311 122.262 119.914 0.063 0.000 2.407 510 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 510 V C 2.548 178.730 176.094 0.147 0.000 1.055 510 V CA 1.803 64.207 62.300 0.173 0.000 1.049 510 V CB -0.907 31.059 31.823 0.239 0.000 0.662 510 V HN 0.515 nan 8.190 nan 0.000 0.455 511 L N 0.255 121.533 121.223 0.092 0.000 2.042 511 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 511 L C 2.781 179.649 176.870 -0.003 0.000 1.076 511 L CA 2.284 57.148 54.840 0.039 0.000 0.749 511 L CB -1.136 40.940 42.059 0.027 0.000 0.893 511 L HN 0.515 nan 8.230 nan 0.000 0.432 512 T N -1.542 113.016 114.554 0.006 0.000 2.821 512 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 512 T C 1.750 176.441 174.700 -0.015 0.000 1.046 512 T CA 1.396 63.492 62.100 -0.008 0.000 1.139 512 T CB 0.010 68.878 68.868 -0.001 0.000 0.871 512 T HN 0.145 nan 8.240 nan 0.000 0.454 513 E N 0.770 120.979 120.200 0.015 0.000 2.150 513 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 513 E C 2.069 178.613 176.600 -0.092 0.000 0.985 513 E CA 0.671 57.079 56.400 0.013 0.000 0.814 513 E CB -0.577 29.200 29.700 0.127 0.000 0.752 513 E HN 0.565 nan 8.360 nan 0.000 0.466 514 L N 0.167 121.310 121.223 -0.134 0.000 2.191 514 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 514 L C 2.217 178.951 176.870 -0.227 0.000 1.103 514 L CA 0.704 55.379 54.840 -0.275 0.000 0.769 514 L CB -0.241 41.641 42.059 -0.295 0.000 0.908 514 L HN 0.051 nan 8.230 nan 0.000 0.438 515 R N -0.534 119.878 120.500 -0.147 0.000 2.092 515 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 515 R C 2.215 178.434 176.300 -0.134 0.000 1.119 515 R CA 1.490 57.514 56.100 -0.128 0.000 0.970 515 R CB -1.225 29.026 30.300 -0.081 0.000 0.864 515 R HN 0.304 nan 8.270 nan 0.000 0.440 516 T N 2.043 116.525 114.554 -0.121 0.000 2.701 516 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 516 T C 2.092 176.698 174.700 -0.157 0.000 1.040 516 T CA 0.927 62.960 62.100 -0.112 0.000 1.147 516 T CB -0.199 68.623 68.868 -0.077 0.000 0.865 516 T HN 0.091 nan 8.240 nan 0.000 0.426 517 L N 0.761 121.856 121.223 -0.213 0.000 2.042 517 L HA -0.046 4.293 4.340 -0.000 0.000 0.210 517 L C 3.004 179.701 176.870 -0.288 0.000 1.076 517 L CA 1.442 56.122 54.840 -0.267 0.000 0.749 517 L CB -1.019 40.795 42.059 -0.408 0.000 0.893 517 L HN 0.362 nan 8.230 nan 0.000 0.432 518 G N -0.361 108.257 108.800 -0.304 0.000 2.418 518 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 518 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 518 G C 1.429 176.151 174.900 -0.297 0.000 1.158 518 G CA 0.898 45.796 45.100 -0.335 0.000 0.771 518 G HN 0.426 nan 8.290 nan 0.000 0.545 519 N N 0.086 118.658 118.700 -0.213 0.000 2.244 519 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 519 N C 2.203 177.618 175.510 -0.158 0.000 1.016 519 N CA 1.063 54.017 53.050 -0.161 0.000 0.866 519 N CB -0.176 38.249 38.487 -0.104 0.000 0.980 519 N HN 0.424 nan 8.380 nan 0.000 0.430 520 Q N 0.420 120.122 119.800 -0.163 0.000 2.119 520 Q HA -0.141 4.199 4.340 -0.000 0.000 0.201 520 Q C 1.675 177.567 176.000 -0.180 0.000 0.972 520 Q CA 1.279 56.999 55.803 -0.138 0.000 0.847 520 Q CB -0.059 28.602 28.738 -0.128 0.000 0.903 520 Q HN 0.375 nan 8.270 nan 0.000 0.433 521 N N -0.339 118.200 118.700 -0.268 0.000 2.104 521 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 521 N C 1.631 176.918 175.510 -0.372 0.000 1.024 521 N CA 1.899 54.739 53.050 -0.349 0.000 0.853 521 N CB -0.092 38.061 38.487 -0.556 0.000 1.008 521 N HN 0.004 nan 8.380 nan 0.000 0.424 522 S N 0.067 115.528 115.700 -0.397 0.000 2.368 522 S HA -0.070 4.399 4.470 -0.000 0.000 0.225 522 S C 1.588 175.926 174.600 -0.436 0.000 1.030 522 S CA 0.784 58.696 58.200 -0.480 0.000 0.999 522 S CB -0.310 62.666 63.200 -0.372 0.000 0.844 522 S HN 0.373 nan 8.310 nan 0.000 0.459 523 E N 1.197 121.300 120.200 -0.162 0.000 2.077 523 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 523 E C 1.964 178.566 176.600 0.003 0.000 0.989 523 E CA 0.877 57.286 56.400 0.016 0.000 0.800 523 E CB -0.454 29.262 29.700 0.026 0.000 0.746 523 E HN 0.553 nan 8.360 nan 0.000 0.452 524 M N 0.020 119.586 119.600 -0.057 0.000 2.159 524 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 524 M C 2.233 178.537 176.300 0.006 0.000 1.063 524 M CA 1.441 56.736 55.300 -0.007 0.000 1.110 524 M CB -0.114 32.482 32.600 -0.007 0.000 1.374 524 M HN 0.097 nan 8.290 nan 0.000 0.411 525 C N 0.336 119.579 119.300 -0.094 0.000 2.429 525 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 525 C C 2.372 177.366 174.990 0.008 0.000 1.262 525 C CA 0.885 59.864 59.018 -0.065 0.000 1.733 525 C CB -1.396 26.238 27.740 -0.177 0.000 2.010 525 C HN 0.644 nan 8.230 nan 0.000 0.483 526 F N 0.933 120.910 119.950 0.046 0.000 2.171 526 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 526 F C 2.646 178.465 175.800 0.031 0.000 1.090 526 F CA 1.228 59.248 58.000 0.034 0.000 1.293 526 F CB -0.431 38.578 39.000 0.016 0.000 1.013 526 F HN 0.107 nan 8.300 nan 0.000 0.486 527 S N 0.510 116.335 115.700 0.208 0.000 2.447 527 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 527 S C 1.914 176.571 174.600 0.095 0.000 1.006 527 S CA 0.634 58.909 58.200 0.125 0.000 0.957 527 S CB -0.379 62.874 63.200 0.090 0.000 0.773 527 S HN 0.297 nan 8.310 nan 0.000 0.507 528 L N 0.924 122.211 121.223 0.107 0.000 2.265 528 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 528 L C 2.177 179.083 176.870 0.060 0.000 1.117 528 L CA 1.039 55.927 54.840 0.081 0.000 0.782 528 L CB -0.393 41.747 42.059 0.135 0.000 0.914 528 L HN 0.274 nan 8.230 nan 0.000 0.441 529 K N 0.004 120.459 120.400 0.092 0.000 2.155 529 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 529 K C 2.078 178.703 176.600 0.042 0.000 1.052 529 K CA 0.848 57.179 56.287 0.073 0.000 0.948 529 K CB -0.051 32.508 32.500 0.099 0.000 0.728 529 K HN 0.234 nan 8.250 nan 0.000 0.448 530 L N 1.426 122.674 121.223 0.043 0.000 1.994 530 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 530 L C 1.114 177.988 176.870 0.006 0.000 1.071 530 L CA 1.398 56.252 54.840 0.023 0.000 0.745 530 L CB -0.278 41.797 42.059 0.026 0.000 0.892 530 L HN 0.179 nan 8.230 nan 0.000 0.431 531 K N 0.212 120.610 120.400 -0.003 0.000 2.233 531 K HA 0.062 4.381 4.320 -0.000 0.000 0.239 531 K C 0.079 176.657 176.600 -0.037 0.000 1.064 531 K CA -0.424 55.845 56.287 -0.031 0.000 0.884 531 K CB 0.186 32.652 32.500 -0.057 0.000 1.166 531 K HN 0.029 nan 8.250 nan 0.000 0.512 532 N N 1.622 120.283 118.700 -0.064 0.000 2.635 532 N HA 0.074 4.814 4.740 -0.000 0.000 0.307 532 N C -1.075 174.381 175.510 -0.089 0.000 1.433 532 N CA 0.009 53.028 53.050 -0.053 0.000 0.973 532 N CB 0.580 39.043 38.487 -0.040 0.000 1.304 532 N HN 0.211 nan 8.380 nan 0.000 0.507 533 K N 0.986 121.310 120.400 -0.126 0.000 2.183 533 K HA 0.250 4.570 4.320 -0.000 0.000 0.274 533 K C 0.183 176.785 176.600 0.003 0.000 1.009 533 K CA -0.324 55.833 56.287 -0.218 0.000 0.888 533 K CB 2.234 34.440 32.500 -0.490 0.000 1.078 533 K HN 0.043 nan 8.250 nan 0.000 0.459 534 K N 3.803 124.266 120.400 0.104 0.000 2.213 534 K HA 0.266 4.586 4.320 -0.000 0.000 0.270 534 K C -0.419 176.350 176.600 0.281 0.000 1.002 534 K CA -0.609 55.777 56.287 0.164 0.000 0.868 534 K CB 0.931 33.503 32.500 0.119 0.000 1.093 534 K HN 0.448 nan 8.250 nan 0.000 0.454 535 L N 6.284 127.636 121.223 0.215 0.000 2.349 535 L HA 0.309 4.649 4.340 -0.000 0.000 0.275 535 L C -2.130 174.791 176.870 0.086 0.000 1.115 535 L CA -1.706 53.239 54.840 0.175 0.000 0.820 535 L CB 1.122 43.263 42.059 0.137 0.000 1.135 535 L HN 0.603 nan 8.230 nan 0.000 0.445 536 P HA 0.032 nan 4.420 nan 0.000 0.264 536 P C -2.038 175.265 177.300 0.005 0.000 1.183 536 P CA -0.705 62.404 63.100 0.016 0.000 0.763 536 P CB 0.177 31.867 31.700 -0.016 0.000 0.807 537 P HA -0.248 nan 4.420 nan 0.000 0.216 537 P C 1.286 178.587 177.300 0.001 0.000 1.157 537 P CA 1.192 64.304 63.100 0.020 0.000 0.880 537 P CB -0.354 31.368 31.700 0.037 0.000 0.791 538 F N 0.024 119.894 119.950 -0.134 0.000 2.065 538 F HA -0.233 4.293 4.527 -0.000 0.000 0.298 538 F C 1.865 177.485 175.800 -0.300 0.000 1.112 538 F CA 1.617 59.504 58.000 -0.188 0.000 1.212 538 F CB -1.170 37.716 39.000 -0.190 0.000 0.975 538 F HN -0.227 nan 8.300 nan 0.000 0.476 539 L N 0.498 121.408 121.223 -0.523 0.000 2.027 539 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 539 L C 2.789 179.305 176.870 -0.590 0.000 1.074 539 L CA 2.003 56.308 54.840 -0.893 0.000 0.745 539 L CB -1.899 39.759 42.059 -0.669 0.000 0.898 539 L HN 0.253 nan 8.230 nan 0.000 0.433 540 A N -1.050 121.622 122.820 -0.246 0.000 1.940 540 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 540 A C 2.188 179.715 177.584 -0.096 0.000 1.176 540 A CA 1.542 53.531 52.037 -0.081 0.000 0.631 540 A CB -0.327 18.668 19.000 -0.008 0.000 0.814 540 A HN 0.449 nan 8.150 nan 0.000 0.446 541 E N -0.456 119.640 120.200 -0.174 0.000 2.008 541 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 541 E C 2.060 178.541 176.600 -0.199 0.000 0.986 541 E CA 0.999 57.314 56.400 -0.142 0.000 0.807 541 E CB -0.594 29.037 29.700 -0.115 0.000 0.766 541 E HN 0.669 nan 8.360 nan 0.000 0.450 542 I N 0.157 120.472 120.570 -0.426 0.000 2.315 542 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 542 I C 1.246 177.265 176.117 -0.164 0.000 1.125 542 I CA 1.115 62.164 61.300 -0.418 0.000 1.392 542 I CB 0.071 37.589 38.000 -0.803 0.000 1.065 542 I HN 0.155 nan 8.210 nan 0.000 0.424 543 W N 1.385 122.557 121.300 -0.214 0.000 3.278 543 W HA 0.157 4.817 4.660 -0.000 0.000 0.308 543 W C 0.261 176.705 176.519 -0.125 0.000 1.253 543 W CA -0.418 56.822 57.345 -0.175 0.000 1.759 543 W CB -0.885 28.453 29.460 -0.204 0.000 1.093 543 W HN 0.175 nan 8.180 nan 0.000 0.648 544 D N -0.156 120.298 120.400 0.090 0.000 2.686 544 D HA -0.154 4.486 4.640 -0.000 0.000 0.235 544 D C 0.800 177.177 176.300 0.128 0.000 1.160 544 D CA 0.677 54.727 54.000 0.083 0.000 0.645 544 D CB -1.662 39.185 40.800 0.078 0.000 1.039 544 D HN 0.040 nan 8.370 nan 0.000 0.423 545 V N -0.246 119.732 119.914 0.106 0.000 3.513 545 V HA -0.023 4.097 4.120 -0.000 0.000 0.311 545 V C 0.931 177.225 176.094 0.334 0.000 1.218 545 V CA 0.813 63.164 62.300 0.084 0.000 1.266 545 V CB -0.131 31.677 31.823 -0.024 0.000 1.074 545 V HN 0.187 nan 8.190 nan 0.000 0.421 546 D N 0.000 120.572 120.400 0.286 0.000 6.856 546 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 546 D CA 0.000 54.136 54.000 0.226 0.000 0.868 546 D CB 0.000 40.874 40.800 0.123 0.000 0.688 546 D HN 0.000 nan 8.370 nan 0.000 0.683