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 3b6e_1_A DATA FIRST_RESID 292 DATA SEQUENCE DEENVAARAS PEPELQLRPY QMEVAQPALE GKNIIICLPT GSGKTRVAVY DATA SEQUENCE IAKDHLDKKK KASEPGKVIV LVNKVLLVEQ LFRKEFQPFL KKWYRVIGLS DATA SEQUENCE GXXXLKISFP EVVKSCDIII STAQILENSL LNXXXXXXXG VQLSDFSLII DATA SEQUENCE IDECXXXXXX XVYNNIMRHY LMQKLKNNRL KKENKPVIPL PQILGLTAS 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 292 D HA 0.000 nan 4.640 nan 0.000 0.175 292 D C 0.000 176.304 176.300 0.007 0.000 2.045 292 D CA 0.000 54.004 54.000 0.006 0.000 0.868 292 D CB 0.000 40.804 40.800 0.006 0.000 0.688 293 E N -0.059 120.145 120.200 0.007 0.000 2.077 293 E HA -0.193 4.158 4.350 0.000 0.000 0.193 293 E C 1.534 178.139 176.600 0.009 0.000 0.989 293 E CA 1.529 57.934 56.400 0.007 0.000 0.800 293 E CB 0.060 29.764 29.700 0.007 0.000 0.746 293 E HN 0.575 nan 8.360 nan 0.000 0.452 294 E N 0.957 121.163 120.200 0.010 0.000 2.085 294 E HA -0.248 4.102 4.350 0.000 0.000 0.194 294 E C 2.053 178.661 176.600 0.012 0.000 0.994 294 E CA 1.100 57.507 56.400 0.012 0.000 0.801 294 E CB -0.036 29.671 29.700 0.012 0.000 0.743 294 E HN 0.177 nan 8.360 nan 0.000 0.453 295 N N -0.048 118.659 118.700 0.011 0.000 2.216 295 N HA -0.131 4.610 4.740 0.000 0.000 0.183 295 N C 1.954 177.470 175.510 0.010 0.000 1.017 295 N CA 1.116 54.172 53.050 0.011 0.000 0.861 295 N CB 0.156 38.648 38.487 0.009 0.000 0.986 295 N HN 0.072 nan 8.380 nan 0.000 0.428 296 V N 1.806 121.725 119.914 0.008 0.000 2.287 296 V HA -0.230 3.890 4.120 0.000 0.000 0.248 296 V C 2.589 178.688 176.094 0.008 0.000 1.053 296 V CA 1.994 64.298 62.300 0.007 0.000 1.027 296 V CB -0.924 30.902 31.823 0.006 0.000 0.646 296 V HN 0.400 nan 8.190 nan 0.000 0.447 297 A N -0.198 122.628 122.820 0.010 0.000 1.902 297 A HA -0.100 4.220 4.320 0.000 0.000 0.217 297 A C 2.417 180.009 177.584 0.013 0.000 1.181 297 A CA 2.026 54.069 52.037 0.011 0.000 0.623 297 A CB -0.806 18.202 19.000 0.013 0.000 0.818 297 A HN 0.585 nan 8.150 nan 0.000 0.443 298 A N -0.231 122.598 122.820 0.015 0.000 1.933 298 A HA -0.161 4.159 4.320 0.000 0.000 0.218 298 A C 2.173 179.766 177.584 0.015 0.000 1.175 298 A CA 1.502 53.550 52.037 0.018 0.000 0.628 298 A CB -0.443 18.569 19.000 0.020 0.000 0.814 298 A HN 0.543 nan 8.150 nan 0.000 0.444 299 R N -0.810 119.697 120.500 0.012 0.000 2.285 299 R HA 0.070 4.410 4.340 0.000 0.000 0.213 299 R C 1.249 177.553 176.300 0.006 0.000 1.068 299 R CA 0.748 56.853 56.100 0.009 0.000 1.004 299 R CB -0.172 30.132 30.300 0.007 0.000 0.873 299 R HN 0.447 nan 8.270 nan 0.000 0.467 300 A N 0.143 122.967 122.820 0.007 0.000 2.630 300 A HA 0.229 4.550 4.320 0.000 0.000 0.290 300 A C -0.190 177.397 177.584 0.006 0.000 1.267 300 A CA -0.242 51.797 52.037 0.005 0.000 0.950 300 A CB 0.619 19.621 19.000 0.004 0.000 1.144 300 A HN -0.018 nan 8.150 nan 0.000 0.527 301 S N 1.858 117.564 115.700 0.009 0.000 2.516 301 S HA 0.378 4.848 4.470 0.000 0.000 0.268 301 S C -1.620 172.987 174.600 0.011 0.000 1.251 301 S CA -0.691 57.517 58.200 0.013 0.000 1.153 301 S CB 1.106 64.320 63.200 0.022 0.000 1.009 301 S HN 0.477 nan 8.310 nan 0.000 0.479 302 P HA 0.093 nan 4.420 nan 0.000 0.235 302 P C -0.039 177.252 177.300 -0.014 0.000 1.177 302 P CA 0.180 63.275 63.100 -0.009 0.000 0.785 302 P CB 0.331 32.020 31.700 -0.018 0.000 0.885 303 E N 2.434 122.630 120.200 -0.005 0.000 2.413 303 E HA 0.126 4.476 4.350 0.000 0.000 0.263 303 E C -1.786 174.819 176.600 0.008 0.000 1.015 303 E CA -1.465 54.929 56.400 -0.010 0.000 0.916 303 E CB -0.061 29.646 29.700 0.011 0.000 0.947 303 E HN 0.306 nan 8.360 nan 0.000 0.440 304 P HA 0.013 nan 4.420 nan 0.000 0.272 304 P C -0.833 176.589 177.300 0.204 0.000 1.223 304 P CA 0.176 63.273 63.100 -0.005 0.000 0.784 304 P CB 0.795 32.285 31.700 -0.349 0.000 0.923 305 E N 0.846 121.212 120.200 0.277 0.000 2.227 305 E HA 0.438 4.788 4.350 0.000 0.000 0.268 305 E C -1.297 175.495 176.600 0.321 0.000 0.907 305 E CA -0.840 55.721 56.400 0.269 0.000 0.786 305 E CB 1.119 30.914 29.700 0.160 0.000 1.191 305 E HN 0.194 nan 8.360 nan 0.000 0.411 306 L N 3.946 125.301 121.223 0.221 0.000 2.637 306 L HA 0.279 4.619 4.340 0.000 0.000 0.241 306 L C -1.377 175.587 176.870 0.157 0.000 1.398 306 L CA 0.135 55.035 54.840 0.101 0.000 0.895 306 L CB 0.660 42.726 42.059 0.011 0.000 1.183 306 L HN 0.479 nan 8.230 nan 0.000 0.497 307 Q N 2.318 122.171 119.800 0.089 0.000 2.325 307 Q HA 0.547 4.887 4.340 0.000 0.000 0.270 307 Q C -1.014 174.956 176.000 -0.051 0.000 1.020 307 Q CA -0.631 55.194 55.803 0.037 0.000 0.785 307 Q CB 2.767 31.536 28.738 0.052 0.000 1.259 307 Q HN 0.392 nan 8.270 nan 0.000 0.452 308 L N 2.328 123.445 121.223 -0.176 0.000 2.421 308 L HA 0.500 4.840 4.340 0.000 0.000 0.263 308 L C 0.717 177.517 176.870 -0.118 0.000 1.122 308 L CA -0.863 53.861 54.840 -0.193 0.000 0.804 308 L CB 0.527 42.364 42.059 -0.370 0.000 1.150 308 L HN 0.542 nan 8.230 nan 0.000 0.457 309 R N 0.984 121.443 120.500 -0.068 0.000 2.679 309 R HA 0.197 4.537 4.340 0.000 0.000 0.269 309 R C -2.158 174.123 176.300 -0.031 0.000 1.076 309 R CA -1.261 54.825 56.100 -0.023 0.000 1.160 309 R CB -0.075 30.238 30.300 0.022 0.000 1.054 309 R HN 0.257 nan 8.270 nan 0.000 0.507 310 P HA -0.217 nan 4.420 nan 0.000 0.216 310 P C 0.949 178.257 177.300 0.013 0.000 1.150 310 P CA 1.214 64.310 63.100 -0.006 0.000 0.843 310 P CB -0.233 31.476 31.700 0.015 0.000 0.787 311 Y N 0.843 121.112 120.300 -0.052 0.000 2.181 311 Y HA -0.238 4.313 4.550 0.002 0.000 0.288 311 Y C 2.278 178.142 175.900 -0.061 0.000 1.146 311 Y CA 1.718 59.790 58.100 -0.047 0.000 1.164 311 Y CB -0.886 37.551 38.460 -0.037 0.000 0.982 311 Y HN -0.013 nan 8.280 nan 0.000 0.515 312 Q N -1.039 118.683 119.800 -0.130 0.000 2.124 312 Q HA -0.191 4.150 4.340 0.000 0.000 0.202 312 Q C 2.186 178.025 176.000 -0.269 0.000 0.977 312 Q CA 1.630 57.293 55.803 -0.232 0.000 0.850 312 Q CB -0.143 28.519 28.738 -0.127 0.000 0.901 312 Q HN 0.447 nan 8.270 nan 0.000 0.429 313 M N 0.288 119.750 119.600 -0.230 0.000 2.108 313 M HA -0.185 4.295 4.480 0.000 0.000 0.261 313 M C 2.031 178.224 176.300 -0.178 0.000 1.066 313 M CA 1.441 56.611 55.300 -0.217 0.000 1.107 313 M CB -0.794 31.700 32.600 -0.175 0.000 1.356 313 M HN 0.158 nan 8.290 nan 0.000 0.406 314 E N 0.419 120.505 120.200 -0.190 0.000 2.051 314 E HA -0.110 4.241 4.350 0.000 0.000 0.192 314 E C 1.975 178.445 176.600 -0.217 0.000 0.991 314 E CA 1.331 57.629 56.400 -0.171 0.000 0.799 314 E CB -0.237 29.376 29.700 -0.144 0.000 0.748 314 E HN 0.221 nan 8.360 nan 0.000 0.449 315 V N 0.840 120.537 119.914 -0.362 0.000 2.332 315 V HA -0.282 3.838 4.120 0.000 0.000 0.248 315 V C 2.334 178.315 176.094 -0.187 0.000 1.055 315 V CA 1.999 64.103 62.300 -0.327 0.000 1.038 315 V CB -0.896 30.647 31.823 -0.468 0.000 0.651 315 V HN 0.483 nan 8.190 nan 0.000 0.450 316 A N -0.927 121.790 122.820 -0.172 0.000 2.119 316 A HA -0.183 4.137 4.320 0.000 0.000 0.217 316 A C 2.089 179.638 177.584 -0.059 0.000 1.153 316 A CA 1.440 53.417 52.037 -0.101 0.000 0.692 316 A CB -0.414 18.524 19.000 -0.104 0.000 0.799 316 A HN 0.530 nan 8.150 nan 0.000 0.458 317 Q N 0.782 120.541 119.800 -0.069 0.000 2.077 317 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 317 Q C -0.855 175.134 176.000 -0.018 0.000 0.989 317 Q CA 2.682 58.464 55.803 -0.036 0.000 0.853 317 Q CB -1.226 27.486 28.738 -0.042 0.000 0.907 317 Q HN 0.477 nan 8.270 nan 0.000 0.418 318 P HA -0.071 nan 4.420 nan 0.000 0.218 318 P C 0.580 177.878 177.300 -0.004 0.000 1.149 318 P CA 1.904 64.996 63.100 -0.014 0.000 0.817 318 P CB -0.310 31.377 31.700 -0.022 0.000 0.785 319 A N -0.273 122.542 122.820 -0.008 0.000 1.930 319 A HA -0.131 4.189 4.320 0.000 0.000 0.217 319 A C 2.162 179.766 177.584 0.032 0.000 1.175 319 A CA 1.268 53.307 52.037 0.004 0.000 0.627 319 A CB -1.650 17.346 19.000 -0.008 0.000 0.815 319 A HN 0.123 nan 8.150 nan 0.000 0.443 320 L N -0.675 120.571 121.223 0.038 0.000 2.191 320 L HA -0.158 4.182 4.340 0.000 0.000 0.212 320 L C 1.983 178.877 176.870 0.040 0.000 1.103 320 L CA 1.243 56.117 54.840 0.055 0.000 0.769 320 L CB -0.454 41.649 42.059 0.072 0.000 0.908 320 L HN 0.455 nan 8.230 nan 0.000 0.438 321 E N -0.268 119.949 120.200 0.027 0.000 2.489 321 E HA 0.075 4.425 4.350 0.000 0.000 0.193 321 E C 1.294 177.912 176.600 0.029 0.000 1.057 321 E CA 0.436 56.848 56.400 0.021 0.000 0.866 321 E CB 0.295 30.002 29.700 0.012 0.000 0.916 321 E HN 0.498 nan 8.360 nan 0.000 0.500 322 G N 2.062 110.889 108.800 0.045 0.000 2.143 322 G HA2 -0.307 3.654 3.960 0.000 0.000 0.249 322 G HA3 -0.307 3.654 3.960 0.000 0.000 0.249 322 G C -0.022 174.904 174.900 0.044 0.000 0.981 322 G CA 0.047 45.184 45.100 0.062 0.000 0.665 322 G HN 0.157 nan 8.290 nan 0.000 0.528 323 K N 0.742 121.157 120.400 0.025 0.000 2.174 323 K HA 0.379 4.699 4.320 0.000 0.000 0.275 323 K C 0.160 176.760 176.600 -0.000 0.000 1.015 323 K CA -0.862 55.434 56.287 0.015 0.000 0.933 323 K CB 0.521 33.025 32.500 0.006 0.000 1.025 323 K HN 0.138 nan 8.250 nan 0.000 0.463 324 N N 2.143 120.841 118.700 -0.003 0.000 2.454 324 N HA 0.162 4.902 4.740 0.000 0.000 0.260 324 N C -0.664 174.821 175.510 -0.042 0.000 1.218 324 N CA 0.267 53.295 53.050 -0.035 0.000 0.904 324 N CB 0.243 38.707 38.487 -0.039 0.000 1.065 324 N HN 0.404 nan 8.380 nan 0.000 0.462 325 I N 1.505 122.039 120.570 -0.061 0.000 2.947 325 I HA 0.354 4.524 4.170 0.000 0.000 0.301 325 I C -1.602 174.473 176.117 -0.069 0.000 1.453 325 I CA -0.608 60.659 61.300 -0.055 0.000 0.984 325 I CB 1.761 39.735 38.000 -0.044 0.000 1.333 325 I HN 0.256 nan 8.210 nan 0.000 0.475 326 I N 5.974 126.509 120.570 -0.060 0.000 2.412 326 I HA 0.479 4.649 4.170 0.000 0.000 0.296 326 I C -0.457 175.629 176.117 -0.052 0.000 0.987 326 I CA -0.473 60.790 61.300 -0.061 0.000 1.180 326 I CB 1.385 39.353 38.000 -0.053 0.000 1.340 326 I HN 0.353 nan 8.210 nan 0.000 0.455 327 I N 4.915 125.454 120.570 -0.052 0.000 2.406 327 I HA 0.353 4.523 4.170 0.000 0.000 0.290 327 I C -0.681 175.417 176.117 -0.031 0.000 0.999 327 I CA -0.402 60.868 61.300 -0.051 0.000 1.124 327 I CB 1.927 39.890 38.000 -0.061 0.000 1.289 327 I HN 0.471 nan 8.210 nan 0.000 0.441 328 C N 7.389 126.678 119.300 -0.018 0.000 2.281 328 C HA 0.692 5.152 4.460 0.000 0.000 0.323 328 C C 0.012 175.025 174.990 0.039 0.000 1.270 328 C CA -0.639 58.386 59.018 0.011 0.000 1.559 328 C CB 0.027 27.779 27.740 0.020 0.000 2.239 328 C HN 0.580 nan 8.230 nan 0.000 0.488 329 L N 5.052 126.302 121.223 0.045 0.000 2.371 329 L HA 0.499 4.839 4.340 0.000 0.000 0.262 329 L C -1.545 175.363 176.870 0.065 0.000 1.006 329 L CA -1.507 53.382 54.840 0.080 0.000 0.818 329 L CB 3.002 45.095 42.059 0.056 0.000 1.354 329 L HN 0.326 nan 8.230 nan 0.000 0.415 330 P HA -0.009 nan 4.420 nan 0.000 0.236 330 P C 0.105 177.423 177.300 0.030 0.000 1.177 330 P CA 0.637 63.761 63.100 0.039 0.000 0.773 330 P CB 0.147 31.861 31.700 0.022 0.000 0.878 331 T N -5.750 108.825 114.554 0.035 0.000 2.906 331 T HA 0.590 4.941 4.350 0.000 0.000 0.295 331 T C 1.314 176.033 174.700 0.032 0.000 1.061 331 T CA -0.277 61.840 62.100 0.029 0.000 1.000 331 T CB 1.555 70.440 68.868 0.027 0.000 1.103 331 T HN -0.095 nan 8.240 nan 0.000 0.486 332 G N 1.209 110.028 108.800 0.032 0.000 2.418 332 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 332 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 332 G C 1.697 176.621 174.900 0.040 0.000 1.158 332 G CA 1.175 46.298 45.100 0.038 0.000 0.771 332 G HN 1.048 nan 8.290 nan 0.000 0.545 333 S N 0.803 116.527 115.700 0.040 0.000 2.368 333 S HA -0.006 4.464 4.470 0.000 0.000 0.225 333 S C 2.470 177.089 174.600 0.033 0.000 1.030 333 S CA 1.529 59.756 58.200 0.045 0.000 0.999 333 S CB -0.923 62.304 63.200 0.046 0.000 0.844 333 S HN 0.461 nan 8.310 nan 0.000 0.459 334 G N 2.066 110.882 108.800 0.027 0.000 2.404 334 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 334 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 334 G C 1.375 176.275 174.900 -0.001 0.000 1.174 334 G CA 0.915 46.023 45.100 0.015 0.000 0.780 334 G HN 0.569 nan 8.290 nan 0.000 0.537 335 K N -0.109 120.298 120.400 0.012 0.000 2.032 335 K HA -0.125 4.195 4.320 0.000 0.000 0.209 335 K C 2.544 179.145 176.600 0.002 0.000 1.048 335 K CA 1.834 58.125 56.287 0.008 0.000 0.927 335 K CB -0.377 32.137 32.500 0.023 0.000 0.712 335 K HN 0.286 nan 8.250 nan 0.000 0.441 336 T N 0.758 115.318 114.554 0.011 0.000 2.708 336 T HA -0.098 4.253 4.350 0.000 0.000 0.266 336 T C 1.873 176.510 174.700 -0.105 0.000 1.037 336 T CA 1.371 63.468 62.100 -0.005 0.000 1.146 336 T CB -0.162 68.728 68.868 0.038 0.000 0.865 336 T HN 0.332 nan 8.240 nan 0.000 0.435 337 R N 0.325 120.769 120.500 -0.095 0.000 2.081 337 R HA -0.039 4.302 4.340 0.000 0.000 0.235 337 R C 2.521 178.718 176.300 -0.171 0.000 1.131 337 R CA 0.977 56.962 56.100 -0.192 0.000 0.960 337 R CB -0.721 29.512 30.300 -0.113 0.000 0.856 337 R HN 0.221 nan 8.270 nan 0.000 0.436 338 V N 0.977 120.830 119.914 -0.101 0.000 2.343 338 V HA -0.252 3.868 4.120 0.000 0.000 0.247 338 V C 2.428 178.510 176.094 -0.019 0.000 1.051 338 V CA 1.959 64.217 62.300 -0.071 0.000 1.036 338 V CB -0.700 31.078 31.823 -0.076 0.000 0.654 338 V HN 0.428 nan 8.190 nan 0.000 0.451 339 A N -0.191 122.613 122.820 -0.027 0.000 1.883 339 A HA -0.176 4.145 4.320 0.000 0.000 0.217 339 A C 2.383 179.974 177.584 0.011 0.000 1.186 339 A CA 2.232 54.292 52.037 0.037 0.000 0.624 339 A CB -0.707 18.366 19.000 0.121 0.000 0.822 339 A HN 0.347 nan 8.150 nan 0.000 0.444 340 V N -1.628 118.142 119.914 -0.240 0.000 2.358 340 V HA -0.262 3.858 4.120 0.000 0.000 0.246 340 V C 2.327 178.328 176.094 -0.156 0.000 1.047 340 V CA 1.995 64.054 62.300 -0.402 0.000 1.035 340 V CB -1.044 30.321 31.823 -0.762 0.000 0.658 340 V HN 0.698 nan 8.190 nan 0.000 0.452 341 Y N 0.522 120.674 120.300 -0.248 0.000 2.128 341 Y HA -0.247 4.303 4.550 -0.001 0.000 0.284 341 Y C 2.281 178.132 175.900 -0.082 0.000 1.154 341 Y CA 1.926 59.926 58.100 -0.166 0.000 1.149 341 Y CB -0.140 38.223 38.460 -0.160 0.000 0.976 341 Y HN 0.163 nan 8.280 nan 0.000 0.505 342 I N -0.139 120.513 120.570 0.137 0.000 2.226 342 I HA -0.323 3.847 4.170 0.000 0.000 0.245 342 I C 2.666 178.798 176.117 0.027 0.000 1.100 342 I CA 1.136 62.488 61.300 0.086 0.000 1.374 342 I CB -0.710 37.337 38.000 0.077 0.000 1.057 342 I HN 0.337 nan 8.210 nan 0.000 0.413 343 A N 0.717 123.565 122.820 0.047 0.000 1.908 343 A HA -0.283 4.038 4.320 0.000 0.000 0.218 343 A C 2.398 179.979 177.584 -0.005 0.000 1.181 343 A CA 2.061 54.135 52.037 0.061 0.000 0.627 343 A CB -0.562 18.563 19.000 0.209 0.000 0.818 343 A HN 0.364 nan 8.150 nan 0.000 0.445 344 K N -0.417 119.950 120.400 -0.057 0.000 2.026 344 K HA -0.239 4.081 4.320 0.000 0.000 0.208 344 K C 1.830 178.330 176.600 -0.167 0.000 1.048 344 K CA 1.917 58.139 56.287 -0.109 0.000 0.929 344 K CB -0.314 32.094 32.500 -0.154 0.000 0.713 344 K HN 0.477 nan 8.250 nan 0.000 0.439 345 D N -0.479 119.778 120.400 -0.238 0.000 2.104 345 D HA -0.240 4.400 4.640 0.000 0.000 0.194 345 D C 1.950 178.198 176.300 -0.086 0.000 0.994 345 D CA 1.716 55.592 54.000 -0.207 0.000 0.830 345 D CB -0.040 40.629 40.800 -0.219 0.000 0.959 345 D HN 0.403 nan 8.370 nan 0.000 0.452 346 H N -0.400 118.600 119.070 -0.117 0.000 2.290 346 H HA -0.046 4.510 4.556 -0.001 0.000 0.298 346 H C 2.066 177.338 175.328 -0.093 0.000 1.087 346 H CA 1.897 57.895 56.048 -0.083 0.000 1.291 346 H CB -0.336 29.387 29.762 -0.065 0.000 1.369 346 H HN 0.184 nan 8.280 nan 0.000 0.492 347 L N -0.016 121.148 121.223 -0.098 0.000 2.093 347 L HA -0.145 4.195 4.340 0.000 0.000 0.208 347 L C 2.052 178.881 176.870 -0.068 0.000 1.085 347 L CA 1.211 55.938 54.840 -0.189 0.000 0.755 347 L CB -0.316 41.410 42.059 -0.556 0.000 0.904 347 L HN 0.362 nan 8.230 nan 0.000 0.435 348 D N 0.301 120.679 120.400 -0.037 0.000 2.117 348 D HA -0.166 4.475 4.640 0.000 0.000 0.197 348 D C 2.208 178.467 176.300 -0.067 0.000 0.987 348 D CA 1.213 55.200 54.000 -0.023 0.000 0.829 348 D CB -0.004 40.733 40.800 -0.105 0.000 0.961 348 D HN 0.227 nan 8.370 nan 0.000 0.460 349 K N 0.346 120.678 120.400 -0.113 0.000 2.097 349 K HA -0.050 4.270 4.320 0.000 0.000 0.205 349 K C 2.020 178.545 176.600 -0.124 0.000 1.050 349 K CA 0.718 56.936 56.287 -0.115 0.000 0.938 349 K CB 0.202 32.626 32.500 -0.127 0.000 0.718 349 K HN -0.055 nan 8.250 nan 0.000 0.442 350 K N 1.150 121.441 120.400 -0.183 0.000 2.057 350 K HA -0.156 4.164 4.320 0.000 0.000 0.207 350 K C 2.043 178.605 176.600 -0.064 0.000 1.049 350 K CA 1.255 57.451 56.287 -0.152 0.000 0.931 350 K CB -0.155 32.220 32.500 -0.208 0.000 0.714 350 K HN -0.054 nan 8.250 nan 0.000 0.440 351 K N 2.003 122.386 120.400 -0.027 0.000 2.032 351 K HA -0.171 4.149 4.320 0.000 0.000 0.209 351 K C 2.008 178.603 176.600 -0.008 0.000 1.048 351 K CA 1.797 58.092 56.287 0.013 0.000 0.927 351 K CB -0.256 32.281 32.500 0.062 0.000 0.712 351 K HN 0.015 nan 8.250 nan 0.000 0.441 352 K N -0.549 119.837 120.400 -0.023 0.000 2.097 352 K HA -0.044 4.277 4.320 0.000 0.000 0.206 352 K C 1.485 178.070 176.600 -0.025 0.000 1.049 352 K CA 1.454 57.725 56.287 -0.026 0.000 0.933 352 K CB -0.287 32.192 32.500 -0.036 0.000 0.717 352 K HN 0.219 nan 8.250 nan 0.000 0.442 353 A N -0.135 122.664 122.820 -0.034 0.000 2.251 353 A HA 0.126 4.446 4.320 0.000 0.000 0.209 353 A C 0.406 177.976 177.584 -0.023 0.000 1.187 353 A CA 0.567 52.586 52.037 -0.030 0.000 0.823 353 A CB -0.146 18.830 19.000 -0.040 0.000 0.846 353 A HN 0.273 nan 8.150 nan 0.000 0.486 354 S N 0.099 115.788 115.700 -0.018 0.000 3.559 354 S HA -0.159 4.311 4.470 0.000 0.000 0.369 354 S C -0.198 174.394 174.600 -0.014 0.000 0.987 354 S CA 1.321 59.515 58.200 -0.011 0.000 1.187 354 S CB -1.401 61.794 63.200 -0.008 0.000 0.914 354 S HN 0.834 nan 8.310 nan 0.000 0.480 355 E N 0.641 120.828 120.200 -0.022 0.000 2.244 355 E HA 0.466 4.816 4.350 0.000 0.000 0.266 355 E C -2.596 173.991 176.600 -0.021 0.000 0.914 355 E CA -2.641 53.745 56.400 -0.024 0.000 0.794 355 E CB 0.858 30.537 29.700 -0.035 0.000 1.210 355 E HN 0.024 nan 8.360 nan 0.000 0.414 356 P HA 0.106 nan 4.420 nan 0.000 0.265 356 P C -0.710 176.592 177.300 0.002 0.000 1.193 356 P CA -0.110 62.987 63.100 -0.005 0.000 0.765 356 P CB 0.569 32.264 31.700 -0.008 0.000 0.823 357 G N 1.926 110.735 108.800 0.014 0.000 2.683 357 G HA2 0.601 4.561 3.960 0.000 0.000 0.299 357 G HA3 0.601 4.561 3.960 0.000 0.000 0.299 357 G C -1.439 173.497 174.900 0.060 0.000 1.432 357 G CA -0.466 44.655 45.100 0.036 0.000 0.978 357 G HN 0.463 nan 8.290 nan 0.000 0.513 358 K N 2.063 122.532 120.400 0.115 0.000 2.561 358 K HA 0.501 4.822 4.320 0.000 0.000 0.254 358 K C -1.570 175.131 176.600 0.169 0.000 0.942 358 K CA -0.563 55.789 56.287 0.108 0.000 0.818 358 K CB 2.624 35.162 32.500 0.064 0.000 1.306 358 K HN 0.333 nan 8.250 nan 0.000 0.435 359 V N 5.271 125.243 119.914 0.097 0.000 2.513 359 V HA 0.545 4.665 4.120 0.000 0.000 0.299 359 V C -0.212 175.864 176.094 -0.030 0.000 1.035 359 V CA -0.890 61.413 62.300 0.004 0.000 0.889 359 V CB 1.612 33.389 31.823 -0.077 0.000 0.988 359 V HN 0.729 nan 8.190 nan 0.000 0.440 360 I N 4.459 124.923 120.570 -0.177 0.000 2.465 360 I HA 0.609 4.779 4.170 0.000 0.000 0.291 360 I C -1.013 174.935 176.117 -0.282 0.000 1.014 360 I CA -0.582 60.530 61.300 -0.313 0.000 1.093 360 I CB 1.829 39.402 38.000 -0.713 0.000 1.267 360 I HN 0.390 nan 8.210 nan 0.000 0.431 361 V N 8.068 127.828 119.914 -0.257 0.000 2.370 361 V HA 0.413 4.533 4.120 0.000 0.000 0.283 361 V C -0.124 175.888 176.094 -0.136 0.000 1.023 361 V CA -0.550 61.621 62.300 -0.215 0.000 0.857 361 V CB 1.345 32.977 31.823 -0.319 0.000 0.985 361 V HN 0.514 nan 8.190 nan 0.000 0.443 362 L N 6.323 127.494 121.223 -0.088 0.000 2.296 362 L HA 0.788 5.128 4.340 0.000 0.000 0.286 362 L C -0.117 176.798 176.870 0.075 0.000 1.023 362 L CA -0.706 54.133 54.840 -0.001 0.000 0.812 362 L CB 1.727 43.825 42.059 0.065 0.000 1.223 362 L HN 0.606 nan 8.230 nan 0.000 0.421 363 V N 0.181 120.139 119.914 0.073 0.000 3.158 363 V HA 0.571 4.691 4.120 0.000 0.000 0.315 363 V C -0.126 176.003 176.094 0.059 0.000 1.148 363 V CA -0.707 61.648 62.300 0.092 0.000 1.042 363 V CB 2.005 33.864 31.823 0.060 0.000 1.101 363 V HN 0.837 nan 8.190 nan 0.000 0.448 364 N N -0.430 118.294 118.700 0.039 0.000 2.204 364 N HA 0.306 5.046 4.740 0.000 0.000 0.219 364 N C -0.242 175.250 175.510 -0.030 0.000 1.151 364 N CA -0.453 52.575 53.050 -0.035 0.000 0.867 364 N CB 0.391 38.838 38.487 -0.067 0.000 1.043 364 N HN 0.530 nan 8.380 nan 0.000 0.516 365 K N 0.579 120.976 120.400 -0.005 0.000 2.468 365 K HA 0.175 4.495 4.320 0.000 0.000 0.252 365 K C 0.834 177.438 176.600 0.006 0.000 0.932 365 K CA -0.552 55.733 56.287 -0.003 0.000 0.794 365 K CB 2.741 35.247 32.500 0.009 0.000 1.241 365 K HN -0.078 nan 8.250 nan 0.000 0.428 366 V N 0.513 120.428 119.914 0.001 0.000 2.332 366 V HA -0.221 3.899 4.120 0.000 0.000 0.248 366 V C 1.857 177.970 176.094 0.030 0.000 1.055 366 V CA 1.421 63.727 62.300 0.009 0.000 1.038 366 V CB -0.614 31.211 31.823 0.004 0.000 0.651 366 V HN 0.644 nan 8.190 nan 0.000 0.450 367 L N -0.154 121.088 121.223 0.030 0.000 2.131 367 L HA -0.018 4.322 4.340 0.000 0.000 0.210 367 L C 2.318 179.222 176.870 0.057 0.000 1.092 367 L CA 1.795 56.660 54.840 0.042 0.000 0.759 367 L CB -0.600 41.478 42.059 0.032 0.000 0.903 367 L HN 0.337 nan 8.230 nan 0.000 0.435 368 L N -2.389 118.867 121.223 0.056 0.000 2.201 368 L HA -0.160 4.180 4.340 0.000 0.000 0.212 368 L C 2.350 179.278 176.870 0.096 0.000 1.105 368 L CA 0.495 55.379 54.840 0.074 0.000 0.775 368 L CB -0.646 41.453 42.059 0.065 0.000 0.913 368 L HN 0.097 nan 8.230 nan 0.000 0.440 369 V N 0.160 120.124 119.914 0.083 0.000 2.237 369 V HA -0.291 3.829 4.120 0.000 0.000 0.245 369 V C 2.513 178.714 176.094 0.178 0.000 1.046 369 V CA 2.104 64.464 62.300 0.100 0.000 1.007 369 V CB -0.382 31.478 31.823 0.061 0.000 0.638 369 V HN 0.405 nan 8.190 nan 0.000 0.445 370 E N -0.250 120.049 120.200 0.165 0.000 2.110 370 E HA -0.245 4.105 4.350 0.000 0.000 0.193 370 E C 2.245 178.940 176.600 0.159 0.000 0.988 370 E CA 1.535 58.056 56.400 0.201 0.000 0.804 370 E CB -0.196 29.582 29.700 0.131 0.000 0.745 370 E HN 0.614 nan 8.360 nan 0.000 0.458 371 Q N -0.326 119.551 119.800 0.127 0.000 1.993 371 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 371 Q C 2.288 178.386 176.000 0.163 0.000 0.984 371 Q CA 1.654 57.523 55.803 0.110 0.000 0.837 371 Q CB -0.146 28.649 28.738 0.095 0.000 0.902 371 Q HN 0.352 nan 8.270 nan 0.000 0.423 372 L N -0.188 121.169 121.223 0.224 0.000 2.141 372 L HA -0.172 4.169 4.340 0.000 0.000 0.209 372 L C 2.311 179.454 176.870 0.456 0.000 1.094 372 L CA 0.626 55.673 54.840 0.344 0.000 0.763 372 L CB -0.405 41.867 42.059 0.356 0.000 0.908 372 L HN 0.297 nan 8.230 nan 0.000 0.437 373 F N 1.131 121.193 119.950 0.187 0.000 2.039 373 F HA -0.141 4.386 4.527 0.000 0.000 0.294 373 F C 2.658 178.555 175.800 0.162 0.000 1.130 373 F CA 1.537 59.638 58.000 0.169 0.000 1.189 373 F CB -0.405 38.652 39.000 0.095 0.000 0.983 373 F HN -0.116 nan 8.300 nan 0.000 0.471 374 R N 0.271 120.639 120.500 -0.219 0.000 2.161 374 R HA 0.030 4.371 4.340 0.000 0.000 0.213 374 R C 1.642 177.848 176.300 -0.157 0.000 1.055 374 R CA 0.660 56.507 56.100 -0.423 0.000 0.996 374 R CB -0.376 29.708 30.300 -0.360 0.000 0.901 374 R HN 0.279 nan 8.270 nan 0.000 0.456 375 K N 0.147 120.528 120.400 -0.032 0.000 2.353 375 K HA 0.135 4.455 4.320 0.000 0.000 0.195 375 K C 1.022 177.633 176.600 0.017 0.000 1.031 375 K CA 0.436 56.713 56.287 -0.017 0.000 1.079 375 K CB 0.811 33.315 32.500 0.007 0.000 0.857 375 K HN 0.102 nan 8.250 nan 0.000 0.535 376 E N -0.846 119.424 120.200 0.117 0.000 3.635 376 E HA 0.182 4.532 4.350 0.000 0.000 0.183 376 E C 1.765 178.537 176.600 0.286 0.000 1.263 376 E CA 0.050 56.566 56.400 0.194 0.000 1.427 376 E CB -0.539 29.272 29.700 0.185 0.000 1.724 376 E HN -0.005 nan 8.360 nan 0.000 0.520 377 F N 2.330 122.455 119.950 0.292 0.000 2.146 377 F HA -0.151 4.375 4.527 -0.000 0.000 0.298 377 F C 2.816 178.796 175.800 0.300 0.000 1.096 377 F CA 1.596 59.785 58.000 0.315 0.000 1.275 377 F CB -0.049 39.110 39.000 0.265 0.000 1.008 377 F HN 0.104 nan 8.300 nan 0.000 0.480 378 Q N 1.062 121.109 119.800 0.411 0.000 1.993 378 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 378 Q C -0.711 175.363 176.000 0.124 0.000 0.984 378 Q CA 1.971 57.926 55.803 0.253 0.000 0.837 378 Q CB -1.592 27.199 28.738 0.089 0.000 0.902 378 Q HN 0.117 nan 8.270 nan 0.000 0.423 379 P HA -0.148 nan 4.420 nan 0.000 0.216 379 P C 0.801 178.051 177.300 -0.084 0.000 1.150 379 P CA 1.346 64.384 63.100 -0.104 0.000 0.837 379 P CB -0.222 31.339 31.700 -0.231 0.000 0.786 380 F N -0.689 119.307 119.950 0.077 0.000 2.163 380 F HA 0.015 4.543 4.527 0.002 0.000 0.297 380 F C 2.234 178.175 175.800 0.236 0.000 1.094 380 F CA 0.959 59.032 58.000 0.123 0.000 1.290 380 F CB -0.227 38.819 39.000 0.078 0.000 1.017 380 F HN -0.260 nan 8.300 nan 0.000 0.483 381 L N -0.245 121.251 121.223 0.455 0.000 2.858 381 L HA 0.108 4.448 4.340 0.000 0.000 0.251 381 L C 1.927 179.002 176.870 0.341 0.000 1.149 381 L CA -0.038 55.143 54.840 0.569 0.000 0.955 381 L CB -0.114 42.334 42.059 0.648 0.000 1.289 381 L HN 0.036 nan 8.230 nan 0.000 0.542 382 K N 1.122 121.613 120.400 0.151 0.000 2.281 382 K HA -0.226 4.094 4.320 0.000 0.000 0.203 382 K C 1.860 178.391 176.600 -0.116 0.000 1.046 382 K CA 1.376 57.700 56.287 0.062 0.000 0.938 382 K CB -0.140 32.382 32.500 0.036 0.000 0.737 382 K HN 0.174 nan 8.250 nan 0.000 0.458 383 K N 0.145 120.312 120.400 -0.388 0.000 2.152 383 K HA -0.137 4.184 4.320 0.000 0.000 0.206 383 K C 1.077 177.278 176.600 -0.666 0.000 1.048 383 K CA 1.579 57.436 56.287 -0.716 0.000 0.933 383 K CB 0.045 31.692 32.500 -1.421 0.000 0.721 383 K HN 0.425 nan 8.250 nan 0.000 0.447 384 W N -1.165 120.050 121.300 -0.143 0.000 2.871 384 W HA 0.186 4.848 4.660 0.003 0.000 0.267 384 W C -0.190 175.922 176.519 -0.678 0.000 1.180 384 W CA -0.285 56.785 57.345 -0.458 0.000 1.463 384 W CB 0.213 29.271 29.460 -0.671 0.000 0.966 384 W HN -0.144 nan 8.180 nan 0.000 0.605 385 Y N 0.502 120.973 120.300 0.285 0.000 2.545 385 Y HA 0.454 5.004 4.550 0.001 0.000 0.348 385 Y C 0.254 176.249 175.900 0.158 0.000 1.002 385 Y CA -1.731 56.497 58.100 0.212 0.000 1.039 385 Y CB 0.929 39.532 38.460 0.238 0.000 1.271 385 Y HN -0.447 nan 8.280 nan 0.000 0.467 386 R N 1.661 122.334 120.500 0.290 0.000 2.216 386 R HA 0.552 4.892 4.340 0.000 0.000 0.332 386 R C -1.243 175.165 176.300 0.180 0.000 1.056 386 R CA -0.435 55.778 56.100 0.188 0.000 0.901 386 R CB 0.481 30.856 30.300 0.124 0.000 1.039 386 R HN 0.320 nan 8.270 nan 0.000 0.456 387 V N 5.351 125.381 119.914 0.194 0.000 2.555 387 V HA 0.562 4.683 4.120 0.000 0.000 0.302 387 V C -0.066 176.026 176.094 -0.003 0.000 1.038 387 V CA -0.832 61.566 62.300 0.163 0.000 0.887 387 V CB 1.888 33.919 31.823 0.347 0.000 0.991 387 V HN 0.682 nan 8.190 nan 0.000 0.434 388 I N 1.818 122.191 120.570 -0.328 0.000 2.827 388 I HA 0.782 4.952 4.170 0.000 0.000 0.298 388 I C 0.006 175.562 176.117 -0.934 0.000 1.235 388 I CA -0.357 60.439 61.300 -0.839 0.000 1.021 388 I CB 2.318 40.095 38.000 -0.372 0.000 1.259 388 I HN 0.770 nan 8.210 nan 0.000 0.427 389 G N 6.124 114.117 108.800 -1.345 0.000 2.379 389 G HA2 0.645 4.605 3.960 0.000 0.000 0.327 389 G HA3 0.645 4.605 3.960 0.000 0.000 0.327 389 G C -1.867 172.906 174.900 -0.211 0.000 1.145 389 G CA -0.467 44.336 45.100 -0.495 0.000 0.905 389 G HN 0.572 nan 8.290 nan 0.000 0.466 390 L N 2.487 123.668 121.223 -0.070 0.000 2.406 390 L HA 0.491 4.831 4.340 0.000 0.000 0.270 390 L C 0.868 177.738 176.870 -0.001 0.000 0.982 390 L CA -0.458 54.385 54.840 0.004 0.000 0.843 390 L CB 2.026 44.140 42.059 0.092 0.000 1.225 390 L HN 0.598 nan 8.230 nan 0.000 0.412 391 S N 1.919 117.621 115.700 0.003 0.000 2.604 391 S HA 0.582 5.052 4.470 0.000 0.000 0.235 391 S C 0.759 175.345 174.600 -0.022 0.000 1.043 391 S CA 0.123 58.315 58.200 -0.014 0.000 0.997 391 S CB 0.422 63.627 63.200 0.009 0.000 0.956 391 S HN 1.308 nan 8.310 nan 0.000 0.535 397 K N 0.905 121.320 120.400 0.025 0.000 2.366 397 K HA 0.251 4.571 4.320 0.000 0.000 0.198 397 K C 0.514 177.130 176.600 0.026 0.000 1.044 397 K CA 0.611 56.912 56.287 0.023 0.000 0.973 397 K CB 0.214 32.727 32.500 0.021 0.000 0.767 397 K HN 0.211 nan 8.250 nan 0.000 0.475 398 I N 1.339 121.927 120.570 0.030 0.000 2.529 398 I HA -0.029 4.142 4.170 0.000 0.000 0.284 398 I C 0.426 176.571 176.117 0.047 0.000 1.082 398 I CA -0.303 61.016 61.300 0.032 0.000 1.406 398 I CB 1.207 39.225 38.000 0.031 0.000 1.405 398 I HN -0.073 nan 8.210 nan 0.000 0.548 399 S N 5.230 120.958 115.700 0.047 0.000 2.472 399 S HA 0.305 4.776 4.470 0.000 0.000 0.303 399 S C 0.581 175.244 174.600 0.105 0.000 1.099 399 S CA -0.659 57.584 58.200 0.072 0.000 1.077 399 S CB 0.936 64.162 63.200 0.043 0.000 1.031 399 S HN 0.549 nan 8.310 nan 0.000 0.487 400 F N 6.225 126.175 119.950 -0.001 0.000 2.102 400 F HA 0.159 4.686 4.527 0.000 0.000 0.298 400 F C -1.175 174.637 175.800 0.019 0.000 1.105 400 F CA 1.341 59.346 58.000 0.007 0.000 1.239 400 F CB -1.188 37.818 39.000 0.009 0.000 0.991 400 F HN 0.495 nan 8.300 nan 0.000 0.474 401 P HA -0.165 nan 4.420 nan 0.000 0.218 401 P C 1.355 178.555 177.300 -0.166 0.000 1.148 401 P CA 1.690 64.693 63.100 -0.161 0.000 0.822 401 P CB -0.102 31.581 31.700 -0.028 0.000 0.784 402 E N -0.523 119.620 120.200 -0.095 0.000 2.158 402 E HA -0.073 4.278 4.350 0.000 0.000 0.191 402 E C 2.077 178.621 176.600 -0.094 0.000 0.982 402 E CA 1.017 57.372 56.400 -0.075 0.000 0.823 402 E CB -0.914 28.767 29.700 -0.032 0.000 0.766 402 E HN 0.236 nan 8.360 nan 0.000 0.468 403 V N -0.966 118.880 119.914 -0.114 0.000 2.427 403 V HA -0.158 3.962 4.120 0.000 0.000 0.248 403 V C 2.322 178.323 176.094 -0.155 0.000 1.051 403 V CA 1.206 63.439 62.300 -0.112 0.000 1.048 403 V CB -0.889 30.885 31.823 -0.082 0.000 0.666 403 V HN -0.016 nan 8.190 nan 0.000 0.456 404 V N 0.685 120.433 119.914 -0.277 0.000 2.332 404 V HA -0.261 3.860 4.120 0.000 0.000 0.248 404 V C 2.822 178.806 176.094 -0.183 0.000 1.055 404 V CA 2.722 64.868 62.300 -0.255 0.000 1.038 404 V CB -0.918 30.663 31.823 -0.404 0.000 0.651 404 V HN 0.572 nan 8.190 nan 0.000 0.450 405 K N 0.747 121.052 120.400 -0.158 0.000 2.097 405 K HA -0.111 4.209 4.320 0.000 0.000 0.205 405 K C 2.183 178.742 176.600 -0.070 0.000 1.050 405 K CA 1.753 57.974 56.287 -0.110 0.000 0.938 405 K CB -0.237 32.211 32.500 -0.087 0.000 0.718 405 K HN 0.644 nan 8.250 nan 0.000 0.442 406 S N -1.058 114.608 115.700 -0.057 0.000 2.511 406 S HA 0.135 4.606 4.470 0.000 0.000 0.214 406 S C 0.746 175.344 174.600 -0.004 0.000 0.997 406 S CA -0.635 57.550 58.200 -0.025 0.000 0.908 406 S CB 0.061 63.249 63.200 -0.020 0.000 0.803 406 S HN 0.101 nan 8.310 nan 0.000 0.504 407 C N 1.529 120.822 119.300 -0.012 0.000 2.595 407 C HA 0.625 5.086 4.460 0.000 0.000 0.338 407 C C 0.711 175.724 174.990 0.037 0.000 1.219 407 C CA -0.643 58.385 59.018 0.018 0.000 1.811 407 C CB 1.882 29.616 27.740 -0.010 0.000 2.313 407 C HN 0.429 nan 8.230 nan 0.000 0.499 408 D N 0.045 120.493 120.400 0.079 0.000 2.379 408 D HA 0.237 4.877 4.640 0.000 0.000 0.218 408 D C -0.086 176.237 176.300 0.039 0.000 1.006 408 D CA 1.042 55.093 54.000 0.084 0.000 0.893 408 D CB 0.484 41.393 40.800 0.180 0.000 1.019 408 D HN 0.447 nan 8.370 nan 0.000 0.503 409 I N 1.642 122.233 120.570 0.036 0.000 2.439 409 I HA 0.282 4.453 4.170 0.000 0.000 0.283 409 I C -1.063 175.004 176.117 -0.083 0.000 1.023 409 I CA -0.674 60.605 61.300 -0.036 0.000 1.100 409 I CB 2.017 40.009 38.000 -0.014 0.000 1.238 409 I HN -0.341 nan 8.210 nan 0.000 0.445 410 I N 7.310 127.820 120.570 -0.101 0.000 2.378 410 I HA 0.401 4.571 4.170 0.000 0.000 0.291 410 I C -0.306 175.719 176.117 -0.154 0.000 0.992 410 I CA -0.160 61.081 61.300 -0.099 0.000 1.154 410 I CB 1.551 39.553 38.000 0.003 0.000 1.315 410 I HN 0.346 nan 8.210 nan 0.000 0.448 411 I N 5.470 125.939 120.570 -0.169 0.000 2.339 411 I HA 0.561 4.731 4.170 0.000 0.000 0.290 411 I C 0.282 176.361 176.117 -0.063 0.000 0.994 411 I CA 0.250 61.462 61.300 -0.145 0.000 1.191 411 I CB 1.387 39.315 38.000 -0.121 0.000 1.343 411 I HN 0.599 nan 8.210 nan 0.000 0.458 412 S N 2.984 118.658 115.700 -0.044 0.000 2.819 412 S HA 0.665 5.135 4.470 0.000 0.000 0.299 412 S C -0.589 173.972 174.600 -0.064 0.000 1.192 412 S CA -0.469 57.706 58.200 -0.041 0.000 0.847 412 S CB 1.566 64.758 63.200 -0.014 0.000 1.224 412 S HN 0.670 nan 8.310 nan 0.000 0.537 413 T N -0.189 114.300 114.554 -0.109 0.000 2.928 413 T HA 0.716 5.066 4.350 0.000 0.000 0.284 413 T C 1.311 175.938 174.700 -0.121 0.000 1.008 413 T CA -0.058 61.984 62.100 -0.096 0.000 1.057 413 T CB 1.155 69.958 68.868 -0.108 0.000 1.018 413 T HN 0.848 nan 8.240 nan 0.000 0.493 414 A N 1.005 123.777 122.820 -0.079 0.000 1.908 414 A HA -0.139 4.181 4.320 0.000 0.000 0.218 414 A C 2.346 179.842 177.584 -0.147 0.000 1.181 414 A CA 2.103 54.093 52.037 -0.078 0.000 0.627 414 A CB -1.227 17.633 19.000 -0.232 0.000 0.818 414 A HN 0.890 nan 8.150 nan 0.000 0.445 415 Q N 0.016 119.714 119.800 -0.172 0.000 2.096 415 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 415 Q C 1.721 177.605 176.000 -0.193 0.000 0.982 415 Q CA 1.982 57.688 55.803 -0.162 0.000 0.850 415 Q CB -0.473 28.180 28.738 -0.141 0.000 0.901 415 Q HN 0.701 nan 8.270 nan 0.000 0.422 416 I N -0.417 119.994 120.570 -0.265 0.000 2.252 416 I HA -0.229 3.941 4.170 0.000 0.000 0.245 416 I C 1.990 177.780 176.117 -0.545 0.000 1.102 416 I CA 0.604 61.650 61.300 -0.424 0.000 1.385 416 I CB -0.269 37.397 38.000 -0.558 0.000 1.064 416 I HN 0.287 nan 8.210 nan 0.000 0.414 417 L N 0.948 121.901 121.223 -0.449 0.000 2.017 417 L HA -0.234 4.107 4.340 0.000 0.000 0.208 417 L C 2.451 179.259 176.870 -0.103 0.000 1.073 417 L CA 1.966 56.670 54.840 -0.227 0.000 0.745 417 L CB -0.757 41.252 42.059 -0.083 0.000 0.894 417 L HN 0.260 nan 8.230 nan 0.000 0.432 418 E N -0.730 119.403 120.200 -0.112 0.000 2.085 418 E HA -0.276 4.074 4.350 0.000 0.000 0.194 418 E C 1.798 178.350 176.600 -0.080 0.000 0.994 418 E CA 1.525 57.874 56.400 -0.086 0.000 0.801 418 E CB -0.051 29.601 29.700 -0.080 0.000 0.743 418 E HN 0.572 nan 8.360 nan 0.000 0.453 419 N N 0.083 118.724 118.700 -0.098 0.000 2.166 419 N HA -0.117 4.623 4.740 0.000 0.000 0.186 419 N C 1.748 177.240 175.510 -0.031 0.000 1.019 419 N CA 1.083 54.092 53.050 -0.069 0.000 0.856 419 N CB -0.474 37.961 38.487 -0.087 0.000 0.993 419 N HN 0.011 nan 8.380 nan 0.000 0.426 420 S N -0.344 115.348 115.700 -0.014 0.000 2.453 420 S HA 0.100 4.571 4.470 0.000 0.000 0.231 420 S C 1.544 176.189 174.600 0.075 0.000 1.005 420 S CA 0.258 58.514 58.200 0.093 0.000 0.949 420 S CB 0.058 63.433 63.200 0.291 0.000 0.774 420 S HN 0.075 nan 8.310 nan 0.000 0.510 421 L N 0.626 121.855 121.223 0.009 0.000 2.265 421 L HA 0.418 4.758 4.340 0.000 0.000 0.195 421 L C 1.914 178.739 176.870 -0.076 0.000 1.083 421 L CA 1.187 55.986 54.840 -0.069 0.000 0.798 421 L CB -0.747 41.191 42.059 -0.201 0.000 0.989 421 L HN 0.249 nan 8.230 nan 0.000 0.472 422 L N 0.222 121.405 121.223 -0.067 0.000 2.191 422 L HA -0.167 4.173 4.340 0.000 0.000 0.212 422 L C 1.541 178.414 176.870 0.005 0.000 1.103 422 L CA 0.698 55.525 54.840 -0.022 0.000 0.769 422 L CB -1.262 40.786 42.059 -0.019 0.000 0.908 422 L HN 0.508 nan 8.230 nan 0.000 0.438 432 V N 1.243 121.186 119.914 0.049 0.000 2.841 432 V HA 0.663 4.783 4.120 0.000 0.000 0.310 432 V C -1.057 175.081 176.094 0.073 0.000 1.090 432 V CA -0.699 61.626 62.300 0.041 0.000 0.930 432 V CB 1.910 33.820 31.823 0.144 0.000 1.014 432 V HN 0.363 nan 8.190 nan 0.000 0.425 433 Q N 2.065 121.888 119.800 0.040 0.000 2.413 433 Q HA 0.544 4.884 4.340 0.000 0.000 0.276 433 Q C 0.539 176.632 176.000 0.154 0.000 1.099 433 Q CA -0.887 54.973 55.803 0.095 0.000 0.814 433 Q CB 2.937 31.706 28.738 0.052 0.000 1.379 433 Q HN 0.572 nan 8.270 nan 0.000 0.436 434 L N 0.598 121.974 121.223 0.256 0.000 2.081 434 L HA -0.248 4.092 4.340 0.000 0.000 0.212 434 L C 2.259 179.282 176.870 0.256 0.000 1.080 434 L CA 1.923 56.973 54.840 0.350 0.000 0.754 434 L CB -0.428 41.852 42.059 0.368 0.000 0.893 434 L HN 0.771 nan 8.230 nan 0.000 0.433 435 S N -1.464 114.304 115.700 0.114 0.000 2.469 435 S HA -0.174 4.297 4.470 0.000 0.000 0.238 435 S C 1.379 175.943 174.600 -0.059 0.000 0.998 435 S CA 1.078 59.303 58.200 0.040 0.000 0.957 435 S CB -0.404 62.803 63.200 0.011 0.000 0.764 435 S HN 0.393 nan 8.310 nan 0.000 0.514 436 D N 1.022 121.290 120.400 -0.221 0.000 2.218 436 D HA 0.058 4.698 4.640 0.000 0.000 0.204 436 D C -0.204 175.727 176.300 -0.616 0.000 0.976 436 D CA 0.778 54.472 54.000 -0.511 0.000 0.853 436 D CB -0.227 40.079 40.800 -0.823 0.000 0.939 436 D HN 0.473 nan 8.370 nan 0.000 0.481 437 F N -0.103 119.862 119.950 0.025 0.000 2.450 437 F HA 0.215 4.742 4.527 -0.001 0.000 0.332 437 F C 1.604 177.433 175.800 0.048 0.000 1.093 437 F CA -0.947 57.066 58.000 0.023 0.000 1.003 437 F CB 1.687 40.697 39.000 0.016 0.000 1.151 437 F HN -0.288 nan 8.300 nan 0.000 0.474 438 S N 1.280 117.120 115.700 0.232 0.000 2.503 438 S HA 0.309 4.780 4.470 0.000 0.000 0.217 438 S C -0.130 174.547 174.600 0.127 0.000 0.999 438 S CA 0.033 58.374 58.200 0.235 0.000 0.914 438 S CB 0.123 63.523 63.200 0.334 0.000 0.782 438 S HN 0.475 nan 8.310 nan 0.000 0.520 439 L N 0.779 121.992 121.223 -0.016 0.000 2.505 439 L HA 0.629 4.969 4.340 0.000 0.000 0.266 439 L C -1.882 174.903 176.870 -0.141 0.000 0.954 439 L CA -0.722 53.972 54.840 -0.244 0.000 0.852 439 L CB 1.893 43.523 42.059 -0.716 0.000 1.282 439 L HN 0.195 nan 8.230 nan 0.000 0.403 440 I N 6.119 126.599 120.570 -0.149 0.000 2.389 440 I HA 0.447 4.618 4.170 0.000 0.000 0.288 440 I C -0.616 175.384 176.117 -0.195 0.000 0.999 440 I CA -0.487 60.697 61.300 -0.194 0.000 1.129 440 I CB 1.690 39.578 38.000 -0.186 0.000 1.288 440 I HN 0.486 nan 8.210 nan 0.000 0.444 441 I N 7.289 127.747 120.570 -0.187 0.000 2.339 441 I HA 0.405 4.576 4.170 0.000 0.000 0.290 441 I C -0.332 175.683 176.117 -0.171 0.000 0.994 441 I CA -0.450 60.761 61.300 -0.149 0.000 1.191 441 I CB 1.360 39.311 38.000 -0.083 0.000 1.343 441 I HN 0.384 nan 8.210 nan 0.000 0.458 442 I N 5.279 125.718 120.570 -0.218 0.000 2.354 442 I HA 0.210 4.380 4.170 0.000 0.000 0.286 442 I C -0.206 175.774 176.117 -0.229 0.000 1.007 442 I CA -0.533 60.566 61.300 -0.335 0.000 1.167 442 I CB 1.365 38.996 38.000 -0.614 0.000 1.320 442 I HN 0.491 nan 8.210 nan 0.000 0.458 443 D N 6.166 126.504 120.400 -0.105 0.000 2.341 443 D HA 0.039 4.680 4.640 0.000 0.000 0.245 443 D C 0.193 176.509 176.300 0.027 0.000 1.106 443 D CA 0.485 54.480 54.000 -0.008 0.000 0.905 443 D CB 0.751 41.587 40.800 0.059 0.000 1.202 443 D HN 0.336 nan 8.370 nan 0.000 0.426 444 E N 0.965 121.185 120.200 0.033 0.000 2.197 444 E HA -0.200 4.151 4.350 0.000 0.000 0.184 444 E C 0.118 176.754 176.600 0.061 0.000 1.439 444 E CA 0.329 56.765 56.400 0.059 0.000 0.688 444 E CB -1.995 27.760 29.700 0.091 0.000 1.090 444 E HN 0.533 nan 8.360 nan 0.000 0.341 454 Y N 0.738 121.021 120.300 -0.029 0.000 2.457 454 Y HA 0.128 4.679 4.550 0.002 0.000 0.292 454 Y C 2.181 178.075 175.900 -0.009 0.000 1.125 454 Y CA 1.694 59.778 58.100 -0.026 0.000 1.254 454 Y CB -0.763 37.676 38.460 -0.034 0.000 1.012 454 Y HN 0.677 nan 8.280 nan 0.000 0.555 455 N N 0.495 119.259 118.700 0.107 0.000 2.061 455 N HA -0.243 4.497 4.740 0.000 0.000 0.193 455 N C 1.331 176.889 175.510 0.081 0.000 1.030 455 N CA 1.590 54.688 53.050 0.079 0.000 0.856 455 N CB -0.334 38.179 38.487 0.044 0.000 1.023 455 N HN 0.482 nan 8.380 nan 0.000 0.424 456 N N 0.533 119.271 118.700 0.063 0.000 2.142 456 N HA -0.034 4.706 4.740 0.000 0.000 0.186 456 N C 1.703 177.281 175.510 0.114 0.000 1.023 456 N CA 0.706 53.799 53.050 0.072 0.000 0.852 456 N CB 0.034 38.541 38.487 0.034 0.000 0.998 456 N HN 0.172 nan 8.380 nan 0.000 0.424 457 I N 0.576 121.213 120.570 0.112 0.000 2.226 457 I HA -0.267 3.903 4.170 0.000 0.000 0.245 457 I C 2.120 178.352 176.117 0.191 0.000 1.100 457 I CA 1.130 62.513 61.300 0.139 0.000 1.374 457 I CB -0.137 37.941 38.000 0.130 0.000 1.057 457 I HN 0.211 nan 8.210 nan 0.000 0.413 458 M N -0.365 119.324 119.600 0.148 0.000 2.132 458 M HA -0.175 4.305 4.480 0.000 0.000 0.263 458 M C 2.524 178.928 176.300 0.174 0.000 1.065 458 M CA 1.480 56.858 55.300 0.131 0.000 1.122 458 M CB -0.431 32.213 32.600 0.074 0.000 1.365 458 M HN 0.148 nan 8.290 nan 0.000 0.411 459 R N -0.398 120.190 120.500 0.147 0.000 2.083 459 R HA -0.243 4.097 4.340 0.000 0.000 0.237 459 R C 2.081 178.472 176.300 0.151 0.000 1.137 459 R CA 2.206 58.382 56.100 0.127 0.000 0.951 459 R CB -0.467 29.894 30.300 0.100 0.000 0.851 459 R HN 0.402 nan 8.270 nan 0.000 0.434 460 H N -0.776 118.353 119.070 0.099 0.000 2.319 460 H HA -0.216 4.340 4.556 0.001 0.000 0.299 460 H C 1.823 177.216 175.328 0.109 0.000 1.092 460 H CA 2.401 58.504 56.048 0.092 0.000 1.302 460 H CB -0.466 29.354 29.762 0.097 0.000 1.373 460 H HN 0.344 nan 8.280 nan 0.000 0.497 461 Y N 0.052 120.431 120.300 0.132 0.000 2.053 461 Y HA -0.294 4.255 4.550 -0.001 0.000 0.277 461 Y C 2.438 178.336 175.900 -0.003 0.000 1.159 461 Y CA 1.895 60.031 58.100 0.061 0.000 1.125 461 Y CB -0.700 37.802 38.460 0.070 0.000 0.969 461 Y HN 0.346 nan 8.280 nan 0.000 0.492 462 L N -0.202 121.131 121.223 0.184 0.000 2.079 462 L HA -0.268 4.073 4.340 0.000 0.000 0.210 462 L C 2.110 178.955 176.870 -0.041 0.000 1.081 462 L CA 1.855 56.741 54.840 0.076 0.000 0.752 462 L CB -0.750 41.373 42.059 0.108 0.000 0.896 462 L HN 0.315 nan 8.230 nan 0.000 0.433 463 M N -1.436 118.127 119.600 -0.061 0.000 2.175 463 M HA -0.182 4.298 4.480 0.000 0.000 0.264 463 M C 2.286 178.490 176.300 -0.160 0.000 1.063 463 M CA 1.426 56.666 55.300 -0.101 0.000 1.119 463 M CB -1.146 31.391 32.600 -0.105 0.000 1.377 463 M HN 0.367 nan 8.290 nan 0.000 0.415 464 Q N 0.817 120.473 119.800 -0.240 0.000 2.167 464 Q HA -0.091 4.250 4.340 0.000 0.000 0.202 464 Q C 1.911 177.780 176.000 -0.218 0.000 0.970 464 Q CA 1.448 57.105 55.803 -0.243 0.000 0.855 464 Q CB 0.003 28.574 28.738 -0.278 0.000 0.911 464 Q HN 0.216 nan 8.270 nan 0.000 0.438 465 K N -0.157 120.090 120.400 -0.256 0.000 2.032 465 K HA -0.130 4.190 4.320 0.000 0.000 0.209 465 K C 1.957 178.492 176.600 -0.108 0.000 1.048 465 K CA 1.040 57.211 56.287 -0.193 0.000 0.927 465 K CB -0.430 31.967 32.500 -0.171 0.000 0.712 465 K HN 0.229 nan 8.250 nan 0.000 0.441 466 L N 1.580 122.750 121.223 -0.088 0.000 2.093 466 L HA -0.134 4.207 4.340 0.000 0.000 0.208 466 L C 2.233 179.068 176.870 -0.059 0.000 1.085 466 L CA 1.627 56.433 54.840 -0.058 0.000 0.755 466 L CB -0.386 41.648 42.059 -0.043 0.000 0.904 466 L HN 0.104 nan 8.230 nan 0.000 0.435 467 K N -0.681 119.673 120.400 -0.076 0.000 2.097 467 K HA -0.151 4.170 4.320 0.000 0.000 0.206 467 K C 1.861 178.425 176.600 -0.061 0.000 1.049 467 K CA 1.253 57.500 56.287 -0.067 0.000 0.933 467 K CB -0.223 32.229 32.500 -0.080 0.000 0.717 467 K HN 0.274 nan 8.250 nan 0.000 0.442 468 N N 1.133 119.789 118.700 -0.073 0.000 2.223 468 N HA -0.116 4.625 4.740 0.000 0.000 0.185 468 N C 1.333 176.816 175.510 -0.045 0.000 1.016 468 N CA 0.957 53.970 53.050 -0.061 0.000 0.863 468 N CB -0.356 38.086 38.487 -0.075 0.000 0.983 468 N HN 0.184 nan 8.380 nan 0.000 0.429 469 N N 0.716 119.390 118.700 -0.043 0.000 2.166 469 N HA -0.142 4.598 4.740 0.000 0.000 0.186 469 N C 1.780 177.275 175.510 -0.026 0.000 1.019 469 N CA 0.679 53.711 53.050 -0.030 0.000 0.856 469 N CB -0.202 38.269 38.487 -0.027 0.000 0.993 469 N HN 0.238 nan 8.380 nan 0.000 0.426 470 R N 1.099 121.582 120.500 -0.028 0.000 2.075 470 R HA 0.116 4.456 4.340 0.000 0.000 0.232 470 R C 2.096 178.383 176.300 -0.022 0.000 1.126 470 R CA 0.879 56.965 56.100 -0.023 0.000 0.963 470 R CB -0.674 29.611 30.300 -0.024 0.000 0.858 470 R HN 0.177 nan 8.270 nan 0.000 0.435 471 L N 0.394 121.601 121.223 -0.026 0.000 2.042 471 L HA -0.182 4.158 4.340 0.000 0.000 0.210 471 L C 2.378 179.236 176.870 -0.019 0.000 1.076 471 L CA 1.757 56.583 54.840 -0.023 0.000 0.749 471 L CB -0.401 41.641 42.059 -0.027 0.000 0.893 471 L HN 0.205 nan 8.230 nan 0.000 0.432 472 K N -0.016 120.372 120.400 -0.020 0.000 2.057 472 K HA -0.231 4.089 4.320 0.000 0.000 0.207 472 K C 2.169 178.761 176.600 -0.013 0.000 1.049 472 K CA 1.291 57.569 56.287 -0.016 0.000 0.931 472 K CB -0.106 32.384 32.500 -0.016 0.000 0.714 472 K HN -0.034 nan 8.250 nan 0.000 0.440 473 K N 1.912 122.303 120.400 -0.014 0.000 2.103 473 K HA -0.160 4.160 4.320 0.000 0.000 0.207 473 K C 1.197 177.790 176.600 -0.010 0.000 1.048 473 K CA 1.639 57.919 56.287 -0.011 0.000 0.930 473 K CB 0.018 32.511 32.500 -0.011 0.000 0.716 473 K HN 0.165 nan 8.250 nan 0.000 0.444 474 E N 0.444 120.637 120.200 -0.012 0.000 2.502 474 E HA 0.035 4.386 4.350 0.000 0.000 0.194 474 E C -0.460 176.134 176.600 -0.010 0.000 1.062 474 E CA 0.052 56.445 56.400 -0.011 0.000 0.867 474 E CB -0.034 29.659 29.700 -0.012 0.000 0.888 474 E HN 0.325 nan 8.360 nan 0.000 0.510 475 N N 1.499 120.193 118.700 -0.010 0.000 2.735 475 N HA -0.174 4.566 4.740 0.000 0.000 0.248 475 N C -0.794 174.710 175.510 -0.010 0.000 1.083 475 N CA 1.120 54.164 53.050 -0.009 0.000 0.703 475 N CB -1.063 37.419 38.487 -0.008 0.000 1.005 475 N HN 0.258 nan 8.380 nan 0.000 0.550 476 K N 0.394 120.787 120.400 -0.012 0.000 2.208 476 K HA 0.517 4.837 4.320 0.000 0.000 0.247 476 K C -2.375 174.217 176.600 -0.014 0.000 0.953 476 K CA -1.704 54.575 56.287 -0.012 0.000 0.837 476 K CB 1.188 33.680 32.500 -0.014 0.000 1.131 476 K HN -0.179 nan 8.250 nan 0.000 0.431 477 P HA -0.051 nan 4.420 nan 0.000 0.265 477 P C -0.393 176.896 177.300 -0.019 0.000 1.193 477 P CA -0.434 62.657 63.100 -0.015 0.000 0.765 477 P CB 0.363 32.055 31.700 -0.014 0.000 0.823 478 V N 1.617 121.519 119.914 -0.020 0.000 3.133 478 V HA 0.314 4.435 4.120 0.000 0.000 0.305 478 V C 0.279 176.356 176.094 -0.027 0.000 1.084 478 V CA -0.537 61.747 62.300 -0.027 0.000 1.089 478 V CB 0.302 32.108 31.823 -0.030 0.000 1.073 478 V HN 0.215 nan 8.190 nan 0.000 0.477 479 I N 2.862 123.410 120.570 -0.036 0.000 2.342 479 I HA 0.436 4.606 4.170 0.000 0.000 0.291 479 I C -2.232 173.866 176.117 -0.031 0.000 1.010 479 I CA -2.657 58.624 61.300 -0.032 0.000 1.308 479 I CB 0.568 38.545 38.000 -0.038 0.000 1.400 479 I HN 0.556 nan 8.210 nan 0.000 0.488 480 P HA 0.270 nan 4.420 nan 0.000 0.268 480 P C -0.676 176.633 177.300 0.015 0.000 1.204 480 P CA -0.001 63.101 63.100 0.002 0.000 0.768 480 P CB 0.620 32.326 31.700 0.010 0.000 0.842 481 L N 4.949 126.189 121.223 0.028 0.000 2.354 481 L HA 0.531 4.871 4.340 0.000 0.000 0.269 481 L C -2.092 174.887 176.870 0.182 0.000 1.005 481 L CA -2.471 52.411 54.840 0.070 0.000 0.819 481 L CB 2.171 44.167 42.059 -0.104 0.000 1.311 481 L HN 0.234 nan 8.230 nan 0.000 0.423 482 P HA -0.001 nan 4.420 nan 0.000 0.272 482 P C -1.044 176.380 177.300 0.208 0.000 1.223 482 P CA -0.386 62.851 63.100 0.229 0.000 0.784 482 P CB 0.690 32.524 31.700 0.223 0.000 0.923 483 Q N 1.513 121.377 119.800 0.106 0.000 2.330 483 Q HA 0.132 4.472 4.340 0.000 0.000 0.279 483 Q C -0.583 175.377 176.000 -0.066 0.000 1.024 483 Q CA 0.001 55.822 55.803 0.029 0.000 0.900 483 Q CB 0.213 28.956 28.738 0.008 0.000 1.221 483 Q HN 0.293 nan 8.270 nan 0.000 0.396 484 I N 5.163 125.658 120.570 -0.125 0.000 2.354 484 I HA 0.263 4.434 4.170 0.000 0.000 0.292 484 I C -0.598 175.423 176.117 -0.161 0.000 0.989 484 I CA -0.756 60.419 61.300 -0.209 0.000 1.188 484 I CB 1.045 38.828 38.000 -0.361 0.000 1.342 484 I HN 0.580 nan 8.210 nan 0.000 0.457 485 L N 6.245 127.372 121.223 -0.160 0.000 2.342 485 L HA 0.742 5.083 4.340 0.000 0.000 0.276 485 L C 0.011 176.794 176.870 -0.144 0.000 0.997 485 L CA 0.019 54.783 54.840 -0.126 0.000 0.838 485 L CB 1.449 43.449 42.059 -0.099 0.000 1.224 485 L HN 0.639 nan 8.230 nan 0.000 0.416 486 G N 5.641 114.359 108.800 -0.138 0.000 2.367 486 G HA2 0.602 4.562 3.960 0.000 0.000 0.314 486 G HA3 0.602 4.562 3.960 0.000 0.000 0.314 486 G C -1.105 173.737 174.900 -0.097 0.000 1.130 486 G CA -0.555 44.457 45.100 -0.147 0.000 0.864 486 G HN 0.590 nan 8.290 nan 0.000 0.486 487 L N 0.861 122.032 121.223 -0.086 0.000 2.346 487 L HA 0.738 5.079 4.340 0.000 0.000 0.274 487 L C 0.093 176.946 176.870 -0.029 0.000 1.007 487 L CA -0.798 54.016 54.840 -0.044 0.000 0.818 487 L CB 2.658 44.704 42.059 -0.021 0.000 1.284 487 L HN 0.565 nan 8.230 nan 0.000 0.424 488 T N 1.393 115.940 114.554 -0.012 0.000 2.993 488 T HA 0.751 5.101 4.350 0.000 0.000 0.312 488 T C -1.560 173.148 174.700 0.014 0.000 1.115 488 T CA -0.377 61.725 62.100 0.003 0.000 1.027 488 T CB 1.643 70.511 68.868 0.001 0.000 1.116 488 T HN 0.706 nan 8.240 nan 0.000 0.464 489 A N 3.284 126.117 122.820 0.021 0.000 2.363 489 A HA 0.749 5.070 4.320 0.000 0.000 0.296 489 A C 0.058 177.657 177.584 0.024 0.000 1.237 489 A CA -0.564 51.489 52.037 0.026 0.000 0.773 489 A CB 1.253 20.270 19.000 0.029 0.000 1.153 489 A HN 0.782 nan 8.150 nan 0.000 0.473 490 S N 0.000 115.714 115.700 0.023 0.000 2.498 490 S HA 0.000 4.470 4.470 0.000 0.000 0.327 490 S CA 0.000 58.215 58.200 0.025 0.000 1.107 490 S CB 0.000 63.217 63.200 0.028 0.000 0.593 490 S HN 0.000 nan 8.310 nan 0.000 0.517