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 1k6y_1_C DATA FIRST_RESID 1 DATA SEQUENCE FLDGIDKAQE EHEKYHSNWR AMASDFNLPP VVAKEIVASC DKCQLKXXXX DATA SEQUENCE XXXXXCSPGI WQLDCTHLEG KVILVAVHVA SGYIEAEVIP AETGQETAYF DATA SEQUENCE LLKLAGRWPV KTVHTDNGSN FTSTTVKAAC DWAGIKQEDX XXXXXXXXGV DATA SEQUENCE IESMNKELKK IIGQVRDQAE HLKTAVQMAV FIHNKKRKGG IGGYSAGERI DATA SEQUENCE VDIIATDIQ 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.824 175.800 0.040 0.000 0.967 1 F CA 0.000 58.029 58.000 0.048 0.000 1.383 1 F CB 0.000 39.025 39.000 0.041 0.000 1.145 2 L N 2.758 124.126 121.223 0.243 0.000 2.391 2 L HA 0.180 4.520 4.340 -0.000 0.000 0.249 2 L C -0.235 176.710 176.870 0.124 0.000 1.308 2 L CA 0.263 55.185 54.840 0.137 0.000 1.209 2 L CB -0.582 41.545 42.059 0.113 0.000 1.401 2 L HN 0.189 nan 8.230 nan 0.000 0.416 3 D N 0.746 121.216 120.400 0.116 0.000 3.059 3 D HA -0.191 4.449 4.640 -0.000 0.000 0.220 3 D C 1.493 177.851 176.300 0.097 0.000 1.169 3 D CA 1.121 55.173 54.000 0.087 0.000 0.902 3 D CB -0.746 40.091 40.800 0.062 0.000 1.116 3 D HN 0.704 nan 8.370 nan 0.000 0.417 4 G N 0.392 109.280 108.800 0.146 0.000 2.443 4 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.219 4 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.219 4 G C 1.789 176.695 174.900 0.009 0.000 1.131 4 G CA 0.577 45.766 45.100 0.148 0.000 0.775 4 G HN 0.456 nan 8.290 nan 0.000 0.547 5 I N 0.498 121.095 120.570 0.045 0.000 2.226 5 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 5 I C 2.400 178.463 176.117 -0.090 0.000 1.100 5 I CA 1.183 62.472 61.300 -0.018 0.000 1.374 5 I CB -0.147 37.890 38.000 0.062 0.000 1.057 5 I HN 0.104 nan 8.210 nan 0.000 0.413 6 D N 1.091 121.460 120.400 -0.052 0.000 2.097 6 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 6 D C 2.169 178.389 176.300 -0.132 0.000 0.984 6 D CA 1.326 55.286 54.000 -0.067 0.000 0.826 6 D CB 0.126 40.913 40.800 -0.021 0.000 0.973 6 D HN 0.286 nan 8.370 nan 0.000 0.460 7 K N 0.722 121.036 120.400 -0.143 0.000 1.991 7 K HA -0.127 4.193 4.320 -0.000 0.000 0.212 7 K C 2.262 178.474 176.600 -0.647 0.000 1.049 7 K CA 1.264 57.427 56.287 -0.207 0.000 0.932 7 K CB -0.234 32.300 32.500 0.057 0.000 0.717 7 K HN 0.009 nan 8.250 nan 0.000 0.441 8 A N 1.626 123.747 122.820 -1.164 0.000 1.903 8 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 8 A C 2.148 179.430 177.584 -0.503 0.000 1.191 8 A CA 1.895 53.153 52.037 -1.299 0.000 0.638 8 A CB -0.734 17.803 19.000 -0.771 0.000 0.823 8 A HN 0.378 nan 8.150 nan 0.000 0.451 9 Q N -1.309 118.305 119.800 -0.310 0.000 2.084 9 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 9 Q C 2.212 178.137 176.000 -0.124 0.000 0.978 9 Q CA 1.623 57.331 55.803 -0.159 0.000 0.844 9 Q CB -0.148 28.518 28.738 -0.120 0.000 0.898 9 Q HN 0.862 nan 8.270 nan 0.000 0.426 10 E N 0.846 120.953 120.200 -0.155 0.000 2.038 10 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 10 E C 1.890 178.397 176.600 -0.155 0.000 1.000 10 E CA 1.298 57.623 56.400 -0.126 0.000 0.803 10 E CB 0.022 29.662 29.700 -0.100 0.000 0.750 10 E HN 0.312 nan 8.360 nan 0.000 0.448 11 E N -0.756 119.349 120.200 -0.158 0.000 2.110 11 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 11 E C 1.970 178.458 176.600 -0.186 0.000 0.988 11 E CA 1.373 57.679 56.400 -0.157 0.000 0.804 11 E CB -0.157 29.614 29.700 0.117 0.000 0.745 11 E HN 0.360 nan 8.360 nan 0.000 0.458 12 H N 0.476 119.431 119.070 -0.192 0.000 2.389 12 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 12 H C 1.925 176.989 175.328 -0.440 0.000 1.081 12 H CA 1.770 57.696 56.048 -0.204 0.000 1.345 12 H CB 0.117 29.800 29.762 -0.131 0.000 1.393 12 H HN 0.199 nan 8.280 nan 0.000 0.520 13 E N -0.110 119.930 120.200 -0.267 0.000 2.333 13 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 13 E C 1.752 178.094 176.600 -0.430 0.000 1.007 13 E CA 0.810 57.017 56.400 -0.322 0.000 0.845 13 E CB 0.151 29.771 29.700 -0.133 0.000 0.766 13 E HN 0.441 nan 8.360 nan 0.000 0.507 14 K N -1.078 119.052 120.400 -0.449 0.000 2.161 14 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 14 K C 1.282 177.713 176.600 -0.282 0.000 1.035 14 K CA 0.440 56.488 56.287 -0.397 0.000 0.970 14 K CB 0.195 32.347 32.500 -0.579 0.000 0.866 14 K HN 0.047 nan 8.250 nan 0.000 0.461 15 Y N -0.031 120.144 120.300 -0.209 0.000 2.497 15 Y HA 0.185 4.735 4.550 -0.000 0.000 0.265 15 Y C -0.202 175.604 175.900 -0.156 0.000 1.111 15 Y CA -0.042 57.990 58.100 -0.113 0.000 1.288 15 Y CB -0.022 38.410 38.460 -0.048 0.000 1.082 15 Y HN 0.144 nan 8.280 nan 0.000 0.536 16 H N -0.136 118.732 119.070 -0.336 0.000 2.748 16 H HA -0.137 4.419 4.556 -0.000 0.000 0.322 16 H C 0.021 175.155 175.328 -0.324 0.000 1.208 16 H CA 0.524 56.072 56.048 -0.833 0.000 1.151 16 H CB -1.598 27.950 29.762 -0.357 0.000 1.505 16 H HN 0.155 nan 8.280 nan 0.000 0.429 17 S N 0.842 116.525 115.700 -0.027 0.000 2.560 17 S HA 0.016 4.486 4.470 -0.000 0.000 0.284 17 S C 1.075 175.851 174.600 0.293 0.000 1.327 17 S CA -0.222 58.104 58.200 0.210 0.000 1.055 17 S CB 1.102 64.473 63.200 0.285 0.000 0.868 17 S HN 0.565 nan 8.310 nan 0.000 0.506 18 N N 1.958 120.748 118.700 0.151 0.000 2.344 18 N HA -0.033 4.707 4.740 -0.000 0.000 0.236 18 N C 1.332 176.911 175.510 0.114 0.000 1.279 18 N CA 0.008 53.107 53.050 0.081 0.000 0.882 18 N CB 0.225 38.671 38.487 -0.069 0.000 1.110 18 N HN 0.856 nan 8.380 nan 0.000 0.436 19 W N 3.011 124.360 121.300 0.081 0.000 2.388 19 W HA -0.078 4.582 4.660 -0.000 0.000 0.294 19 W C 1.475 178.021 176.519 0.045 0.000 1.212 19 W CA 0.375 57.751 57.345 0.053 0.000 1.271 19 W CB -0.490 28.988 29.460 0.030 0.000 1.126 19 W HN 0.545 nan 8.180 nan 0.000 0.535 20 R N 1.932 121.936 120.500 -0.827 0.000 2.096 20 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 20 R C 2.564 178.710 176.300 -0.255 0.000 1.127 20 R CA 2.566 58.155 56.100 -0.851 0.000 0.968 20 R CB -1.002 28.649 30.300 -1.083 0.000 0.861 20 R HN 0.175 nan 8.270 nan 0.000 0.440 21 A N 0.309 123.032 122.820 -0.161 0.000 1.858 21 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 21 A C 2.251 179.892 177.584 0.095 0.000 1.190 21 A CA 1.817 53.833 52.037 -0.034 0.000 0.617 21 A CB -0.498 18.502 19.000 -0.001 0.000 0.827 21 A HN 0.395 nan 8.150 nan 0.000 0.443 22 M N -0.624 119.096 119.600 0.199 0.000 2.132 22 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 22 M C 2.544 179.027 176.300 0.304 0.000 1.065 22 M CA 1.361 56.874 55.300 0.354 0.000 1.122 22 M CB -0.455 32.307 32.600 0.271 0.000 1.365 22 M HN 0.487 nan 8.290 nan 0.000 0.411 23 A N -0.515 122.442 122.820 0.228 0.000 1.940 23 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 23 A C 2.282 179.936 177.584 0.116 0.000 1.176 23 A CA 2.315 54.466 52.037 0.190 0.000 0.631 23 A CB -0.800 18.381 19.000 0.302 0.000 0.814 23 A HN 0.484 nan 8.150 nan 0.000 0.446 24 S N -0.417 115.325 115.700 0.070 0.000 2.362 24 S HA -0.125 4.345 4.470 -0.000 0.000 0.221 24 S C 1.572 176.152 174.600 -0.035 0.000 1.032 24 S CA 1.390 59.592 58.200 0.003 0.000 0.973 24 S CB -0.420 62.753 63.200 -0.045 0.000 0.849 24 S HN 0.544 nan 8.310 nan 0.000 0.465 25 D N 0.272 120.636 120.400 -0.061 0.000 2.224 25 D HA 0.032 4.672 4.640 -0.000 0.000 0.205 25 D C 0.661 176.660 176.300 -0.501 0.000 0.965 25 D CA 0.896 54.721 54.000 -0.292 0.000 0.852 25 D CB -0.205 40.359 40.800 -0.394 0.000 0.947 25 D HN 0.516 nan 8.370 nan 0.000 0.494 26 F N 0.204 120.165 119.950 0.018 0.000 2.654 26 F HA 0.219 4.746 4.527 -0.000 0.000 0.303 26 F C 0.229 176.029 175.800 0.001 0.000 1.099 26 F CA -0.578 57.432 58.000 0.017 0.000 1.270 26 F CB -0.132 38.881 39.000 0.022 0.000 1.024 26 F HN -0.279 nan 8.300 nan 0.000 0.548 27 N N 2.196 120.953 118.700 0.095 0.000 2.688 27 N HA -0.198 4.542 4.740 -0.000 0.000 0.258 27 N C -0.862 174.646 175.510 -0.004 0.000 1.016 27 N CA 0.656 53.735 53.050 0.048 0.000 0.747 27 N CB -1.198 37.319 38.487 0.050 0.000 0.895 27 N HN 0.347 nan 8.380 nan 0.000 0.543 28 L N 0.504 121.704 121.223 -0.038 0.000 2.333 28 L HA 0.600 4.940 4.340 -0.000 0.000 0.269 28 L C -1.843 174.903 176.870 -0.206 0.000 1.010 28 L CA -1.835 52.860 54.840 -0.242 0.000 0.818 28 L CB 2.040 44.007 42.059 -0.152 0.000 1.306 28 L HN -0.082 nan 8.230 nan 0.000 0.430 29 P HA 0.137 nan 4.420 nan 0.000 0.275 29 P C -2.307 174.947 177.300 -0.077 0.000 1.227 29 P CA -1.398 61.605 63.100 -0.162 0.000 0.781 29 P CB 0.529 32.119 31.700 -0.182 0.000 0.906 30 P HA -0.171 nan 4.420 nan 0.000 0.217 30 P C 1.556 178.724 177.300 -0.219 0.000 1.151 30 P CA 1.185 64.266 63.100 -0.032 0.000 0.849 30 P CB -0.274 31.402 31.700 -0.040 0.000 0.787 31 V N -0.317 119.488 119.914 -0.183 0.000 2.490 31 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 31 V C 2.754 178.772 176.094 -0.127 0.000 1.061 31 V CA 1.546 63.739 62.300 -0.178 0.000 1.064 31 V CB -1.096 30.657 31.823 -0.116 0.000 0.670 31 V HN -0.031 nan 8.190 nan 0.000 0.461 32 V N 0.250 120.101 119.914 -0.105 0.000 2.379 32 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 32 V C 2.693 178.746 176.094 -0.069 0.000 1.044 32 V CA 1.794 64.046 62.300 -0.081 0.000 1.036 32 V CB -0.969 30.773 31.823 -0.135 0.000 0.664 32 V HN 0.545 nan 8.190 nan 0.000 0.453 33 A N -0.171 122.625 122.820 -0.040 0.000 1.933 33 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 33 A C 2.274 179.877 177.584 0.031 0.000 1.175 33 A CA 1.808 53.873 52.037 0.046 0.000 0.628 33 A CB -0.397 18.732 19.000 0.215 0.000 0.814 33 A HN 0.540 nan 8.150 nan 0.000 0.444 34 K N -0.586 119.768 120.400 -0.078 0.000 2.148 34 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 34 K C 1.902 178.448 176.600 -0.090 0.000 1.050 34 K CA 1.091 57.297 56.287 -0.134 0.000 0.942 34 K CB -0.071 32.227 32.500 -0.337 0.000 0.724 34 K HN 0.360 nan 8.250 nan 0.000 0.446 35 E N 1.169 121.315 120.200 -0.089 0.000 2.051 35 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 35 E C 2.013 178.563 176.600 -0.084 0.000 0.991 35 E CA 0.946 57.303 56.400 -0.073 0.000 0.799 35 E CB -0.143 29.522 29.700 -0.057 0.000 0.748 35 E HN 0.307 nan 8.360 nan 0.000 0.449 36 I N 0.498 121.003 120.570 -0.109 0.000 2.194 36 I HA -0.292 3.878 4.170 -0.000 0.000 0.246 36 I C 2.436 178.387 176.117 -0.277 0.000 1.093 36 I CA 0.876 62.065 61.300 -0.184 0.000 1.355 36 I CB -0.367 37.504 38.000 -0.215 0.000 1.046 36 I HN -0.040 nan 8.210 nan 0.000 0.413 37 V N 1.038 120.820 119.914 -0.220 0.000 2.261 37 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 37 V C 2.705 178.771 176.094 -0.047 0.000 1.047 37 V CA 2.057 64.266 62.300 -0.153 0.000 1.015 37 V CB -1.005 30.842 31.823 0.041 0.000 0.642 37 V HN 0.518 nan 8.190 nan 0.000 0.446 38 A N -0.583 122.215 122.820 -0.036 0.000 2.019 38 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 38 A C 2.356 179.932 177.584 -0.014 0.000 1.164 38 A CA 2.055 54.082 52.037 -0.016 0.000 0.644 38 A CB -0.491 18.493 19.000 -0.027 0.000 0.805 38 A HN 0.524 nan 8.150 nan 0.000 0.449 39 S N -1.697 113.981 115.700 -0.036 0.000 2.527 39 S HA 0.003 4.473 4.470 -0.000 0.000 0.222 39 S C 0.801 175.404 174.600 0.005 0.000 0.985 39 S CA 0.268 58.455 58.200 -0.023 0.000 0.921 39 S CB -0.611 62.565 63.200 -0.040 0.000 0.772 39 S HN 0.641 nan 8.310 nan 0.000 0.529 40 C N 3.078 122.392 119.300 0.023 0.000 2.415 40 C HA 0.252 4.712 4.460 -0.000 0.000 0.369 40 C C 1.441 176.496 174.990 0.109 0.000 1.279 40 C CA -0.795 58.288 59.018 0.108 0.000 1.886 40 C CB -0.456 27.433 27.740 0.248 0.000 2.468 40 C HN 0.418 nan 8.230 nan 0.000 0.553 41 D N 2.495 122.952 120.400 0.095 0.000 2.178 41 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 41 D C 1.613 177.950 176.300 0.061 0.000 0.980 41 D CA 1.396 55.436 54.000 0.065 0.000 0.842 41 D CB 0.127 40.956 40.800 0.049 0.000 0.948 41 D HN 0.716 nan 8.370 nan 0.000 0.472 42 K N -0.404 120.045 120.400 0.082 0.000 2.459 42 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 42 K C 0.559 177.165 176.600 0.009 0.000 1.030 42 K CA 0.016 56.303 56.287 0.001 0.000 1.026 42 K CB 0.615 33.035 32.500 -0.132 0.000 0.809 42 K HN 0.096 nan 8.250 nan 0.000 0.504 43 C N 0.106 119.470 119.300 0.107 0.000 2.822 43 C HA 0.431 4.891 4.460 -0.000 0.000 0.341 43 C C -0.626 174.420 174.990 0.094 0.000 1.301 43 C CA -0.829 58.263 59.018 0.123 0.000 1.706 43 C CB 1.822 29.719 27.740 0.261 0.000 2.178 43 C HN 0.300 nan 8.230 nan 0.000 0.481 44 Q N 0.472 120.326 119.800 0.091 0.000 2.289 44 Q HA 0.375 4.715 4.340 -0.000 0.000 0.270 44 Q C -1.249 174.806 176.000 0.090 0.000 1.038 44 Q CA -0.587 55.258 55.803 0.071 0.000 0.812 44 Q CB 2.024 30.791 28.738 0.049 0.000 1.300 44 Q HN 0.543 nan 8.270 nan 0.000 0.427 45 L N 3.857 125.128 121.223 0.080 0.000 2.727 45 L HA 0.195 4.535 4.340 -0.000 0.000 0.237 45 L C -0.251 176.669 176.870 0.084 0.000 1.370 45 L CA 0.836 55.736 54.840 0.099 0.000 1.248 45 L CB -1.213 40.879 42.059 0.056 0.000 1.556 45 L HN 0.556 nan 8.230 nan 0.000 0.420 57 S N 6.008 121.669 115.700 -0.065 0.000 2.549 57 S HA 0.170 4.640 4.470 -0.000 0.000 0.286 57 S C -1.268 173.289 174.600 -0.072 0.000 1.314 57 S CA -0.315 57.862 58.200 -0.038 0.000 1.062 57 S CB 1.019 64.220 63.200 0.002 0.000 0.865 57 S HN 0.807 nan 8.310 nan 0.000 0.498 58 P HA -0.039 nan 4.420 nan 0.000 0.228 58 P C 1.014 178.400 177.300 0.142 0.000 1.151 58 P CA 0.846 63.978 63.100 0.053 0.000 0.770 58 P CB -0.100 31.650 31.700 0.084 0.000 0.786 59 G N -0.692 108.173 108.800 0.109 0.000 3.088 59 G HA2 0.181 4.141 3.960 -0.000 0.000 0.217 59 G HA3 0.181 4.141 3.960 -0.000 0.000 0.217 59 G C 0.603 175.663 174.900 0.267 0.000 1.159 59 G CA -0.195 45.040 45.100 0.225 0.000 0.760 59 G HN 0.210 nan 8.290 nan 0.000 0.550 60 I N 0.683 121.294 120.570 0.067 0.000 2.395 60 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 60 I C -0.675 175.429 176.117 -0.022 0.000 1.023 60 I CA -0.643 60.719 61.300 0.104 0.000 1.350 60 I CB 1.029 39.057 38.000 0.046 0.000 1.409 60 I HN 0.010 nan 8.210 nan 0.000 0.507 61 W N 4.284 125.610 121.300 0.044 0.000 2.950 61 W HA 0.521 5.181 4.660 -0.000 0.000 0.340 61 W C -0.489 176.074 176.519 0.073 0.000 1.139 61 W CA -0.465 56.907 57.345 0.046 0.000 1.188 61 W CB 1.242 30.762 29.460 0.099 0.000 1.426 61 W HN 0.288 nan 8.180 nan 0.000 0.531 62 Q N 1.754 121.723 119.800 0.281 0.000 2.316 62 Q HA 0.638 4.978 4.340 -0.000 0.000 0.264 62 Q C -1.518 174.575 176.000 0.156 0.000 0.987 62 Q CA -0.978 54.922 55.803 0.161 0.000 0.852 62 Q CB 2.091 30.864 28.738 0.059 0.000 1.287 62 Q HN 0.394 nan 8.270 nan 0.000 0.448 63 L N 2.594 123.839 121.223 0.036 0.000 2.362 63 L HA 0.690 5.030 4.340 -0.000 0.000 0.271 63 L C -1.413 175.344 176.870 -0.189 0.000 1.002 63 L CA -0.029 54.816 54.840 0.008 0.000 0.818 63 L CB 2.121 44.223 42.059 0.071 0.000 1.298 63 L HN 0.747 nan 8.230 nan 0.000 0.420 64 D N 1.482 121.877 120.400 -0.009 0.000 2.710 64 D HA 0.437 5.077 4.640 -0.000 0.000 0.276 64 D C -1.806 174.583 176.300 0.149 0.000 1.267 64 D CA -0.216 53.818 54.000 0.057 0.000 0.772 64 D CB 1.542 42.329 40.800 -0.021 0.000 1.299 64 D HN 0.654 nan 8.370 nan 0.000 0.421 65 C N 0.770 120.169 119.300 0.165 0.000 2.456 65 C HA 0.908 5.368 4.460 -0.000 0.000 0.325 65 C C -0.050 174.884 174.990 -0.093 0.000 1.217 65 C CA -0.363 58.645 59.018 -0.015 0.000 1.687 65 C CB 1.180 28.888 27.740 -0.052 0.000 2.270 65 C HN 0.532 nan 8.230 nan 0.000 0.499 66 T N 0.638 115.056 114.554 -0.226 0.000 2.901 66 T HA 0.620 4.970 4.350 -0.000 0.000 0.293 66 T C -1.469 172.986 174.700 -0.409 0.000 1.084 66 T CA -0.353 61.646 62.100 -0.169 0.000 1.008 66 T CB 0.812 69.649 68.868 -0.051 0.000 1.170 66 T HN 0.792 nan 8.240 nan 0.000 0.509 67 H N 0.970 120.042 119.070 0.004 0.000 2.622 67 H HA 0.846 5.402 4.556 -0.000 0.000 0.363 67 H C -1.087 174.244 175.328 0.004 0.000 1.151 67 H CA -0.733 55.316 56.048 0.002 0.000 1.184 67 H CB 1.673 31.436 29.762 0.002 0.000 1.643 67 H HN 0.375 nan 8.280 nan 0.000 0.531 68 L N 1.392 122.677 121.223 0.104 0.000 2.676 68 L HA 0.231 4.571 4.340 -0.000 0.000 0.262 68 L C -0.539 176.364 176.870 0.055 0.000 0.932 68 L CA -0.084 54.795 54.840 0.064 0.000 0.932 68 L CB 1.334 43.414 42.059 0.036 0.000 1.355 68 L HN 0.931 nan 8.230 nan 0.000 0.421 69 E N 3.470 123.699 120.200 0.049 0.000 2.513 69 E HA -0.224 4.126 4.350 -0.000 0.000 0.257 69 E C 0.985 177.612 176.600 0.044 0.000 1.098 69 E CA 0.824 57.248 56.400 0.041 0.000 0.752 69 E CB -1.336 28.387 29.700 0.038 0.000 1.324 69 E HN 1.322 nan 8.360 nan 0.000 0.403 70 G N -0.023 108.810 108.800 0.055 0.000 2.166 70 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.260 70 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.260 70 G C 0.145 175.084 174.900 0.067 0.000 0.986 70 G CA 1.215 46.348 45.100 0.056 0.000 0.683 70 G HN 0.295 nan 8.290 nan 0.000 0.527 71 K N -0.843 119.598 120.400 0.069 0.000 2.281 71 K HA 0.686 5.006 4.320 -0.000 0.000 0.242 71 K C -0.228 176.387 176.600 0.026 0.000 0.971 71 K CA -1.001 55.312 56.287 0.045 0.000 0.834 71 K CB 2.707 35.220 32.500 0.023 0.000 1.181 71 K HN 0.001 nan 8.250 nan 0.000 0.435 72 V N 3.045 122.943 119.914 -0.026 0.000 2.439 72 V HA 0.370 4.490 4.120 -0.000 0.000 0.282 72 V C -0.182 175.822 176.094 -0.151 0.000 1.039 72 V CA -0.626 61.584 62.300 -0.149 0.000 0.913 72 V CB 0.954 32.702 31.823 -0.126 0.000 0.983 72 V HN 0.563 nan 8.190 nan 0.000 0.460 73 I N 5.561 126.006 120.570 -0.209 0.000 2.389 73 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 73 I C -0.754 175.247 176.117 -0.193 0.000 0.999 73 I CA -0.714 60.496 61.300 -0.151 0.000 1.129 73 I CB 1.799 39.737 38.000 -0.102 0.000 1.288 73 I HN 0.389 nan 8.210 nan 0.000 0.444 74 L N 8.905 129.986 121.223 -0.237 0.000 2.264 74 L HA 0.533 4.873 4.340 -0.000 0.000 0.289 74 L C -0.608 176.064 176.870 -0.330 0.000 1.044 74 L CA -0.169 54.456 54.840 -0.360 0.000 0.807 74 L CB 1.300 42.963 42.059 -0.660 0.000 1.192 74 L HN 0.282 nan 8.230 nan 0.000 0.425 75 V N 4.709 124.526 119.914 -0.162 0.000 2.555 75 V HA 0.887 5.007 4.120 -0.000 0.000 0.302 75 V C 0.007 176.157 176.094 0.094 0.000 1.038 75 V CA -0.479 61.809 62.300 -0.020 0.000 0.887 75 V CB 1.397 33.212 31.823 -0.013 0.000 0.991 75 V HN 0.964 nan 8.190 nan 0.000 0.434 76 A N 4.106 127.082 122.820 0.260 0.000 2.343 76 A HA 0.902 5.222 4.320 -0.000 0.000 0.316 76 A C -1.048 176.782 177.584 0.410 0.000 1.104 76 A CA -0.555 51.722 52.037 0.401 0.000 0.768 76 A CB 1.742 21.090 19.000 0.580 0.000 1.213 76 A HN 0.716 nan 8.150 nan 0.000 0.456 77 V N 3.039 123.185 119.914 0.386 0.000 2.487 77 V HA 0.311 4.431 4.120 -0.000 0.000 0.298 77 V C -0.066 176.044 176.094 0.027 0.000 1.028 77 V CA -0.601 61.819 62.300 0.201 0.000 0.860 77 V CB 1.635 33.492 31.823 0.056 0.000 0.991 77 V HN 0.957 nan 8.190 nan 0.000 0.427 78 H N 4.264 123.037 119.070 -0.495 0.000 3.008 78 H HA 0.221 4.777 4.556 -0.000 0.000 0.268 78 H C 0.887 175.901 175.328 -0.523 0.000 1.323 78 H CA -0.115 55.244 56.048 -1.148 0.000 1.401 78 H CB 1.389 30.213 29.762 -1.564 0.000 1.556 78 H HN 0.542 nan 8.280 nan 0.000 0.502 79 V N 4.851 124.401 119.914 -0.606 0.000 2.313 79 V HA -0.382 3.738 4.120 -0.000 0.000 0.253 79 V C 2.641 178.537 176.094 -0.330 0.000 1.070 79 V CA 2.309 64.389 62.300 -0.368 0.000 1.057 79 V CB -1.015 30.634 31.823 -0.290 0.000 0.653 79 V HN 0.822 nan 8.190 nan 0.000 0.450 80 A N -0.113 122.403 122.820 -0.506 0.000 2.015 80 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 80 A C 2.394 179.940 177.584 -0.064 0.000 1.163 80 A CA 2.141 54.035 52.037 -0.238 0.000 0.646 80 A CB -0.355 18.523 19.000 -0.204 0.000 0.806 80 A HN 0.733 nan 8.150 nan 0.000 0.448 81 S N -3.610 112.113 115.700 0.038 0.000 2.524 81 S HA 0.423 4.893 4.470 -0.000 0.000 0.222 81 S C 1.441 176.067 174.600 0.043 0.000 1.040 81 S CA 1.161 59.395 58.200 0.056 0.000 0.915 81 S CB 0.198 63.413 63.200 0.026 0.000 0.831 81 S HN 1.856 nan 8.310 nan 0.000 0.492 82 G N 0.619 109.440 108.800 0.035 0.000 2.176 82 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.253 82 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.253 82 G C -0.066 174.939 174.900 0.176 0.000 0.979 82 G CA 0.166 45.315 45.100 0.082 0.000 0.641 82 G HN 0.810 nan 8.290 nan 0.000 0.530 83 Y N 1.417 121.699 120.300 -0.031 0.000 2.578 83 Y HA 0.483 5.033 4.550 -0.000 0.000 0.339 83 Y C 0.345 176.285 175.900 0.067 0.000 1.231 83 Y CA -0.088 57.993 58.100 -0.031 0.000 1.461 83 Y CB 0.318 38.620 38.460 -0.264 0.000 1.323 83 Y HN 0.112 nan 8.280 nan 0.000 0.590 84 I N 5.075 125.258 120.570 -0.646 0.000 2.785 84 I HA 0.376 4.546 4.170 -0.000 0.000 0.302 84 I C -0.902 174.954 176.117 -0.434 0.000 1.069 84 I CA -1.212 59.868 61.300 -0.366 0.000 1.045 84 I CB 2.041 39.930 38.000 -0.185 0.000 1.236 84 I HN 0.687 nan 8.210 nan 0.000 0.429 85 E N 3.218 123.424 120.200 0.011 0.000 2.278 85 E HA 0.748 5.098 4.350 -0.000 0.000 0.272 85 E C -1.383 175.391 176.600 0.289 0.000 0.890 85 E CA -0.718 55.787 56.400 0.174 0.000 0.770 85 E CB 3.032 32.910 29.700 0.297 0.000 1.212 85 E HN 0.696 nan 8.360 nan 0.000 0.415 86 A N 3.004 125.972 122.820 0.247 0.000 2.539 86 A HA 0.752 5.072 4.320 -0.000 0.000 0.296 86 A C -1.111 176.602 177.584 0.215 0.000 1.073 86 A CA -0.631 51.525 52.037 0.199 0.000 0.700 86 A CB 1.922 20.965 19.000 0.073 0.000 1.296 86 A HN 0.566 nan 8.150 nan 0.000 0.405 87 E N 0.121 120.396 120.200 0.125 0.000 2.375 87 E HA 0.402 4.752 4.350 -0.000 0.000 0.280 87 E C -1.564 175.044 176.600 0.014 0.000 0.972 87 E CA -0.850 55.622 56.400 0.121 0.000 0.782 87 E CB 2.392 32.250 29.700 0.264 0.000 1.229 87 E HN 0.379 nan 8.360 nan 0.000 0.439 88 V N 3.704 123.636 119.914 0.031 0.000 2.455 88 V HA 0.256 4.376 4.120 -0.000 0.000 0.273 88 V C 0.326 176.423 176.094 0.006 0.000 1.045 88 V CA -0.145 62.156 62.300 0.000 0.000 0.976 88 V CB -0.100 31.732 31.823 0.014 0.000 0.993 88 V HN 0.438 nan 8.190 nan 0.000 0.475 89 I N 4.286 124.839 120.570 -0.028 0.000 2.562 89 I HA 0.547 4.717 4.170 -0.000 0.000 0.301 89 I C -1.282 174.823 176.117 -0.021 0.000 1.003 89 I CA -2.317 58.974 61.300 -0.015 0.000 1.127 89 I CB 2.005 39.978 38.000 -0.046 0.000 1.304 89 I HN 0.329 nan 8.210 nan 0.000 0.446 90 P HA -0.037 nan 4.420 nan 0.000 0.218 90 P C 0.316 177.605 177.300 -0.019 0.000 1.148 90 P CA 1.161 64.252 63.100 -0.015 0.000 0.822 90 P CB 0.286 31.976 31.700 -0.017 0.000 0.784 91 A N -0.733 122.070 122.820 -0.028 0.000 2.605 91 A HA 0.349 4.669 4.320 -0.000 0.000 0.294 91 A C -0.937 176.614 177.584 -0.055 0.000 1.062 91 A CA -0.656 51.363 52.037 -0.030 0.000 0.682 91 A CB 0.664 19.648 19.000 -0.027 0.000 1.278 91 A HN -0.117 nan 8.150 nan 0.000 0.410 92 E N 1.870 122.039 120.200 -0.052 0.000 1.852 92 E HA 0.291 4.641 4.350 -0.000 0.000 0.276 92 E C 0.065 176.596 176.600 -0.115 0.000 1.163 92 E CA 0.211 56.553 56.400 -0.097 0.000 1.117 92 E CB 0.009 29.678 29.700 -0.053 0.000 1.124 92 E HN 0.659 nan 8.360 nan 0.000 0.458 93 T N -3.228 111.255 114.554 -0.120 0.000 2.916 93 T HA 0.422 4.772 4.350 -0.000 0.000 0.292 93 T C 1.269 175.895 174.700 -0.123 0.000 1.064 93 T CA -0.544 61.493 62.100 -0.104 0.000 1.011 93 T CB 1.722 70.552 68.868 -0.063 0.000 1.152 93 T HN 0.127 nan 8.240 nan 0.000 0.510 94 G N -0.023 108.719 108.800 -0.096 0.000 2.418 94 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.217 94 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.217 94 G C 1.329 176.209 174.900 -0.033 0.000 1.158 94 G CA 0.502 45.557 45.100 -0.074 0.000 0.771 94 G HN 0.687 nan 8.290 nan 0.000 0.545 95 Q N 0.112 119.896 119.800 -0.026 0.000 2.133 95 Q HA -0.139 4.201 4.340 -0.000 0.000 0.208 95 Q C 2.517 178.532 176.000 0.025 0.000 0.991 95 Q CA 1.372 57.170 55.803 -0.009 0.000 0.867 95 Q CB -0.192 28.529 28.738 -0.028 0.000 0.911 95 Q HN 0.469 nan 8.270 nan 0.000 0.417 96 E N -0.573 119.633 120.200 0.009 0.000 2.076 96 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 96 E C 2.066 178.725 176.600 0.098 0.000 0.979 96 E CA 0.944 57.379 56.400 0.058 0.000 0.807 96 E CB -0.257 29.443 29.700 -0.000 0.000 0.761 96 E HN 0.323 nan 8.360 nan 0.000 0.454 97 T N 1.516 116.073 114.554 0.006 0.000 2.746 97 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 97 T C 1.956 176.744 174.700 0.147 0.000 1.039 97 T CA 1.541 63.656 62.100 0.026 0.000 1.142 97 T CB -0.209 68.585 68.868 -0.125 0.000 0.866 97 T HN 0.257 nan 8.240 nan 0.000 0.444 98 A N 0.565 123.451 122.820 0.110 0.000 1.902 98 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 98 A C 2.118 179.793 177.584 0.152 0.000 1.181 98 A CA 1.572 53.679 52.037 0.117 0.000 0.623 98 A CB -1.000 18.047 19.000 0.077 0.000 0.818 98 A HN 0.568 nan 8.150 nan 0.000 0.443 99 Y N -0.890 119.436 120.300 0.042 0.000 2.200 99 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 99 Y C 1.959 177.900 175.900 0.068 0.000 1.137 99 Y CA 1.445 59.560 58.100 0.026 0.000 1.163 99 Y CB -0.681 37.792 38.460 0.022 0.000 0.988 99 Y HN 0.338 nan 8.280 nan 0.000 0.518 100 F N 0.048 119.960 119.950 -0.063 0.000 2.102 100 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 100 F C 2.086 177.810 175.800 -0.127 0.000 1.105 100 F CA 1.815 59.738 58.000 -0.128 0.000 1.239 100 F CB -0.608 38.384 39.000 -0.014 0.000 0.991 100 F HN 0.033 nan 8.300 nan 0.000 0.474 101 L N -0.637 120.650 121.223 0.106 0.000 2.083 101 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 101 L C 2.370 179.174 176.870 -0.109 0.000 1.083 101 L CA 0.725 55.566 54.840 0.002 0.000 0.752 101 L CB -0.640 41.479 42.059 0.100 0.000 0.899 101 L HN 0.234 nan 8.230 nan 0.000 0.433 102 L N -0.164 120.992 121.223 -0.111 0.000 2.017 102 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 102 L C 2.507 179.250 176.870 -0.212 0.000 1.073 102 L CA 1.831 56.596 54.840 -0.126 0.000 0.745 102 L CB -0.413 41.559 42.059 -0.145 0.000 0.894 102 L HN 0.071 nan 8.230 nan 0.000 0.432 103 K N -1.176 119.003 120.400 -0.368 0.000 2.032 103 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 103 K C 1.937 178.340 176.600 -0.328 0.000 1.048 103 K CA 1.617 57.671 56.287 -0.389 0.000 0.927 103 K CB -0.504 31.675 32.500 -0.535 0.000 0.712 103 K HN 0.108 nan 8.250 nan 0.000 0.441 104 L N 1.053 122.029 121.223 -0.412 0.000 1.955 104 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 104 L C 2.148 178.890 176.870 -0.214 0.000 1.072 104 L CA 2.230 56.860 54.840 -0.350 0.000 0.755 104 L CB -0.965 40.797 42.059 -0.497 0.000 0.888 104 L HN 0.198 nan 8.230 nan 0.000 0.432 105 A N -0.699 122.008 122.820 -0.188 0.000 2.084 105 A HA -0.147 4.173 4.320 -0.000 0.000 0.221 105 A C 2.212 179.768 177.584 -0.046 0.000 1.161 105 A CA 1.617 53.602 52.037 -0.087 0.000 0.653 105 A CB -1.571 17.416 19.000 -0.022 0.000 0.802 105 A HN 0.624 nan 8.150 nan 0.000 0.457 106 G N -0.355 108.395 108.800 -0.084 0.000 2.572 106 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.216 106 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.216 106 G C 1.569 176.383 174.900 -0.145 0.000 1.133 106 G CA 0.767 45.821 45.100 -0.076 0.000 0.791 106 G HN 0.764 nan 8.290 nan 0.000 0.538 107 R N -2.160 118.204 120.500 -0.227 0.000 2.287 107 R HA 0.260 4.600 4.340 -0.000 0.000 0.197 107 R C 0.057 176.017 176.300 -0.567 0.000 0.900 107 R CA -0.468 55.364 56.100 -0.446 0.000 1.052 107 R CB 0.239 30.182 30.300 -0.595 0.000 1.117 107 R HN 0.315 nan 8.270 nan 0.000 0.568 108 W N 2.368 123.634 121.300 -0.057 0.000 2.781 108 W HA 0.457 5.117 4.660 -0.000 0.000 0.345 108 W C -2.246 174.297 176.519 0.040 0.000 1.085 108 W CA -2.873 54.487 57.345 0.026 0.000 1.198 108 W CB 1.339 30.901 29.460 0.171 0.000 1.423 108 W HN -0.217 nan 8.180 nan 0.000 0.532 109 P HA 0.054 nan 4.420 nan 0.000 0.244 109 P C -0.406 177.074 177.300 0.301 0.000 1.769 109 P CA 0.198 63.445 63.100 0.245 0.000 1.102 109 P CB -0.050 31.773 31.700 0.205 0.000 1.937 110 V N 4.955 124.991 119.914 0.205 0.000 2.439 110 V HA 0.046 4.166 4.120 -0.000 0.000 0.271 110 V C 1.595 177.776 176.094 0.146 0.000 1.040 110 V CA 0.385 62.780 62.300 0.159 0.000 1.002 110 V CB 0.772 32.527 31.823 -0.113 0.000 1.000 110 V HN 0.340 nan 8.190 nan 0.000 0.477 111 K N 2.271 122.791 120.400 0.200 0.000 2.262 111 K HA 0.164 4.484 4.320 -0.000 0.000 0.200 111 K C 0.821 177.480 176.600 0.098 0.000 1.058 111 K CA 0.671 57.033 56.287 0.127 0.000 0.974 111 K CB 0.759 33.333 32.500 0.123 0.000 0.910 111 K HN 0.677 nan 8.250 nan 0.000 0.484 112 T N 0.395 115.028 114.554 0.133 0.000 3.032 112 T HA 0.420 4.770 4.350 -0.000 0.000 0.312 112 T C -1.464 173.284 174.700 0.081 0.000 1.078 112 T CA -0.610 61.525 62.100 0.057 0.000 1.028 112 T CB 1.497 70.370 68.868 0.009 0.000 1.091 112 T HN -0.223 nan 8.240 nan 0.000 0.457 113 V N 5.905 125.813 119.914 -0.010 0.000 2.459 113 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 113 V C -0.294 175.708 176.094 -0.153 0.000 1.029 113 V CA -0.828 61.488 62.300 0.026 0.000 0.874 113 V CB 1.557 33.415 31.823 0.059 0.000 0.985 113 V HN 0.867 nan 8.190 nan 0.000 0.438 114 H N 2.347 121.434 119.070 0.030 0.000 2.476 114 H HA 0.603 5.159 4.556 -0.000 0.000 0.328 114 H C -0.109 175.144 175.328 -0.125 0.000 1.073 114 H CA 0.010 56.039 56.048 -0.032 0.000 1.229 114 H CB 2.193 31.941 29.762 -0.023 0.000 1.432 114 H HN 0.705 nan 8.280 nan 0.000 0.477 115 T N 1.479 115.972 114.554 -0.102 0.000 2.804 115 T HA 0.231 4.581 4.350 -0.000 0.000 0.290 115 T C -0.324 174.245 174.700 -0.218 0.000 1.099 115 T CA -0.782 61.103 62.100 -0.358 0.000 1.011 115 T CB 1.298 69.740 68.868 -0.710 0.000 1.291 115 T HN 0.697 nan 8.240 nan 0.000 0.523 116 D N 0.282 120.517 120.400 -0.274 0.000 2.342 116 D HA 0.201 4.841 4.640 -0.000 0.000 0.284 116 D C 0.730 177.048 176.300 0.031 0.000 1.198 116 D CA -0.078 53.886 54.000 -0.060 0.000 1.061 116 D CB 0.053 40.856 40.800 0.005 0.000 1.130 116 D HN 0.587 nan 8.370 nan 0.000 0.541 117 N N -1.832 116.921 118.700 0.088 0.000 2.184 117 N HA 0.155 4.895 4.740 -0.000 0.000 0.206 117 N C 0.302 175.901 175.510 0.147 0.000 1.151 117 N CA -0.369 52.744 53.050 0.105 0.000 0.878 117 N CB 0.247 38.775 38.487 0.068 0.000 1.014 117 N HN 0.477 nan 8.380 nan 0.000 0.512 118 G N 0.353 109.285 108.800 0.220 0.000 2.391 118 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.234 118 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.234 118 G C 0.977 175.961 174.900 0.140 0.000 1.284 118 G CA -0.053 45.160 45.100 0.188 0.000 0.873 118 G HN 0.322 nan 8.290 nan 0.000 0.549 119 S N 1.258 116.995 115.700 0.061 0.000 2.493 119 S HA -0.221 4.249 4.470 -0.000 0.000 0.243 119 S C 1.799 176.385 174.600 -0.023 0.000 0.991 119 S CA 1.152 59.369 58.200 0.028 0.000 0.957 119 S CB -0.426 62.781 63.200 0.011 0.000 0.756 119 S HN 0.827 nan 8.310 nan 0.000 0.521 120 N N 0.788 119.434 118.700 -0.090 0.000 2.084 120 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 120 N C 0.792 176.040 175.510 -0.436 0.000 1.030 120 N CA 1.469 54.318 53.050 -0.336 0.000 0.849 120 N CB -0.160 38.002 38.487 -0.543 0.000 1.012 120 N HN 0.551 nan 8.380 nan 0.000 0.423 121 F N -0.657 119.307 119.950 0.022 0.000 2.695 121 F HA 0.205 4.732 4.527 -0.000 0.000 0.303 121 F C 1.984 177.800 175.800 0.027 0.000 1.091 121 F CA 0.158 58.175 58.000 0.027 0.000 1.300 121 F CB 0.536 39.554 39.000 0.030 0.000 1.071 121 F HN 0.080 nan 8.300 nan 0.000 0.578 122 T N -3.894 110.759 114.554 0.164 0.000 3.069 122 T HA 0.111 4.461 4.350 -0.000 0.000 0.252 122 T C 0.921 175.660 174.700 0.065 0.000 1.053 122 T CA -0.018 62.148 62.100 0.109 0.000 0.964 122 T CB -0.274 68.650 68.868 0.092 0.000 1.005 122 T HN 0.033 nan 8.240 nan 0.000 0.532 123 S N 2.197 117.923 115.700 0.043 0.000 2.559 123 S HA 0.083 4.553 4.470 -0.000 0.000 0.282 123 S C 1.790 176.410 174.600 0.032 0.000 1.336 123 S CA 0.471 58.683 58.200 0.021 0.000 1.037 123 S CB 0.630 63.826 63.200 -0.007 0.000 0.853 123 S HN 0.637 nan 8.310 nan 0.000 0.523 124 T N 1.441 116.010 114.554 0.026 0.000 2.995 124 T HA -0.046 4.304 4.350 -0.000 0.000 0.269 124 T C 1.726 176.446 174.700 0.033 0.000 1.091 124 T CA 1.404 63.523 62.100 0.031 0.000 1.128 124 T CB -0.796 68.087 68.868 0.025 0.000 0.891 124 T HN 0.631 nan 8.240 nan 0.000 0.492 125 T N 1.959 116.528 114.554 0.024 0.000 2.737 125 T HA -0.021 4.329 4.350 -0.000 0.000 0.265 125 T C 2.072 176.797 174.700 0.041 0.000 1.038 125 T CA 1.181 63.295 62.100 0.024 0.000 1.144 125 T CB -0.548 68.325 68.868 0.009 0.000 0.866 125 T HN 0.253 nan 8.240 nan 0.000 0.434 126 V N 1.571 121.512 119.914 0.045 0.000 2.515 126 V HA -0.121 3.999 4.120 -0.000 0.000 0.250 126 V C 2.461 178.605 176.094 0.083 0.000 1.058 126 V CA 1.489 63.832 62.300 0.071 0.000 1.064 126 V CB -0.488 31.384 31.823 0.083 0.000 0.675 126 V HN 0.446 nan 8.190 nan 0.000 0.461 127 K N 0.349 120.792 120.400 0.071 0.000 2.103 127 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 127 K C 2.146 178.794 176.600 0.080 0.000 1.052 127 K CA 1.332 57.661 56.287 0.071 0.000 0.945 127 K CB -0.226 32.309 32.500 0.057 0.000 0.722 127 K HN 0.417 nan 8.250 nan 0.000 0.443 128 A N 1.058 123.925 122.820 0.078 0.000 1.898 128 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 128 A C 2.314 179.981 177.584 0.138 0.000 1.181 128 A CA 1.584 53.678 52.037 0.097 0.000 0.620 128 A CB -0.710 18.333 19.000 0.072 0.000 0.819 128 A HN 0.452 nan 8.150 nan 0.000 0.442 129 A N -0.893 121.994 122.820 0.112 0.000 1.877 129 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 129 A C 2.320 180.012 177.584 0.180 0.000 1.186 129 A CA 1.704 53.819 52.037 0.130 0.000 0.620 129 A CB -1.299 17.753 19.000 0.088 0.000 0.822 129 A HN 0.580 nan 8.150 nan 0.000 0.443 130 C N -0.335 119.045 119.300 0.134 0.000 2.432 130 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 130 C C 2.402 177.462 174.990 0.117 0.000 1.249 130 C CA 1.111 60.198 59.018 0.116 0.000 1.725 130 C CB -1.151 26.640 27.740 0.085 0.000 2.028 130 C HN 0.607 nan 8.230 nan 0.000 0.477 131 D N -0.974 119.495 120.400 0.115 0.000 2.144 131 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 131 D C 1.705 178.062 176.300 0.096 0.000 0.984 131 D CA 1.177 55.229 54.000 0.087 0.000 0.834 131 D CB -0.401 40.447 40.800 0.080 0.000 0.955 131 D HN 0.764 nan 8.370 nan 0.000 0.465 132 W N 1.644 122.951 121.300 0.010 0.000 2.381 132 W HA -0.050 4.610 4.660 -0.000 0.000 0.301 132 W C 2.206 178.727 176.519 0.002 0.000 1.205 132 W CA 1.951 59.301 57.345 0.007 0.000 1.285 132 W CB -0.048 29.418 29.460 0.010 0.000 1.133 132 W HN -0.077 nan 8.180 nan 0.000 0.521 133 A N -0.125 122.883 122.820 0.313 0.000 2.238 133 A HA 0.347 4.667 4.320 -0.000 0.000 0.208 133 A C 1.525 179.120 177.584 0.019 0.000 1.177 133 A CA 0.884 53.035 52.037 0.189 0.000 0.804 133 A CB -1.191 17.957 19.000 0.248 0.000 0.823 133 A HN 0.831 nan 8.150 nan 0.000 0.482 134 G N -0.375 108.418 108.800 -0.011 0.000 2.272 134 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.280 134 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.280 134 G C -0.126 174.782 174.900 0.013 0.000 1.067 134 G CA 0.470 45.556 45.100 -0.024 0.000 0.902 134 G HN 0.509 nan 8.290 nan 0.000 0.500 135 I N -0.667 119.924 120.570 0.034 0.000 2.493 135 I HA 0.461 4.631 4.170 -0.000 0.000 0.298 135 I C 0.489 176.624 176.117 0.029 0.000 0.998 135 I CA -0.893 60.429 61.300 0.038 0.000 1.137 135 I CB 1.878 39.906 38.000 0.046 0.000 1.310 135 I HN -0.053 nan 8.210 nan 0.000 0.445 136 K N 4.471 124.881 120.400 0.016 0.000 2.123 136 K HA 0.506 4.826 4.320 -0.000 0.000 0.259 136 K C -0.864 175.716 176.600 -0.032 0.000 0.960 136 K CA -0.631 55.654 56.287 -0.004 0.000 0.872 136 K CB 1.573 34.067 32.500 -0.010 0.000 1.079 136 K HN 0.514 nan 8.250 nan 0.000 0.440 137 Q N 1.140 120.918 119.800 -0.037 0.000 2.297 137 Q HA 0.350 4.690 4.340 -0.000 0.000 0.268 137 Q C -1.201 174.732 176.000 -0.112 0.000 1.045 137 Q CA -0.680 55.085 55.803 -0.064 0.000 0.861 137 Q CB 2.177 30.914 28.738 -0.002 0.000 1.344 137 Q HN 0.417 nan 8.270 nan 0.000 0.452 138 E N 1.944 122.046 120.200 -0.163 0.000 2.640 138 E HA 0.053 4.403 4.350 -0.000 0.000 0.360 138 E C -1.474 175.101 176.600 -0.041 0.000 1.014 138 E CA -0.297 56.025 56.400 -0.130 0.000 0.757 138 E CB 0.863 30.403 29.700 -0.267 0.000 1.565 138 E HN 0.612 nan 8.360 nan 0.000 0.381 150 V N 0.487 120.374 119.914 -0.044 0.000 2.490 150 V HA -0.068 4.052 4.120 -0.000 0.000 0.250 150 V C 2.301 178.376 176.094 -0.032 0.000 1.061 150 V CA 1.857 64.132 62.300 -0.042 0.000 1.064 150 V CB -0.223 31.563 31.823 -0.063 0.000 0.670 150 V HN 0.570 nan 8.190 nan 0.000 0.461 151 I N -0.573 119.979 120.570 -0.030 0.000 3.684 151 I HA -0.002 4.168 4.170 -0.000 0.000 0.304 151 I C 2.038 178.143 176.117 -0.020 0.000 1.278 151 I CA 0.496 61.783 61.300 -0.022 0.000 1.272 151 I CB 0.247 38.237 38.000 -0.016 0.000 1.029 151 I HN 0.263 nan 8.210 nan 0.000 0.458 152 E N -0.013 120.177 120.200 -0.017 0.000 2.122 152 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 152 E C 2.210 178.803 176.600 -0.011 0.000 0.977 152 E CA 0.812 57.206 56.400 -0.010 0.000 0.820 152 E CB 0.050 29.746 29.700 -0.006 0.000 0.770 152 E HN 0.273 nan 8.360 nan 0.000 0.462 153 S N 0.325 116.017 115.700 -0.013 0.000 2.355 153 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 153 S C 1.890 176.479 174.600 -0.018 0.000 1.031 153 S CA 1.091 59.286 58.200 -0.008 0.000 0.993 153 S CB -0.161 63.038 63.200 -0.001 0.000 0.859 153 S HN 0.139 nan 8.310 nan 0.000 0.453 154 M N 2.050 121.627 119.600 -0.037 0.000 2.175 154 M HA 0.013 4.493 4.480 -0.000 0.000 0.264 154 M C 1.824 178.068 176.300 -0.094 0.000 1.063 154 M CA 0.962 56.205 55.300 -0.094 0.000 1.119 154 M CB -0.449 32.078 32.600 -0.122 0.000 1.377 154 M HN 0.167 nan 8.290 nan 0.000 0.415 155 N N -0.190 118.478 118.700 -0.054 0.000 2.120 155 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 155 N C 1.527 177.022 175.510 -0.026 0.000 1.024 155 N CA 1.078 54.105 53.050 -0.038 0.000 0.852 155 N CB 0.076 38.553 38.487 -0.017 0.000 1.003 155 N HN 0.245 nan 8.380 nan 0.000 0.424 156 K N 1.142 121.533 120.400 -0.016 0.000 2.116 156 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 156 K C 1.754 178.352 176.600 -0.004 0.000 1.052 156 K CA 0.460 56.745 56.287 -0.004 0.000 0.952 156 K CB -0.278 32.224 32.500 0.003 0.000 0.729 156 K HN 0.345 nan 8.250 nan 0.000 0.446 157 E N 0.749 120.942 120.200 -0.011 0.000 2.204 157 E HA -0.149 4.200 4.350 -0.000 0.000 0.194 157 E C 1.902 178.497 176.600 -0.007 0.000 0.989 157 E CA 0.428 56.830 56.400 0.004 0.000 0.824 157 E CB 0.113 29.828 29.700 0.025 0.000 0.756 157 E HN 0.022 nan 8.360 nan 0.000 0.477 158 L N 1.490 122.682 121.223 -0.051 0.000 2.027 158 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 158 L C 2.010 178.874 176.870 -0.009 0.000 1.074 158 L CA 1.811 56.620 54.840 -0.052 0.000 0.745 158 L CB -0.226 41.782 42.059 -0.085 0.000 0.898 158 L HN -0.092 nan 8.230 nan 0.000 0.433 159 K N -0.410 119.986 120.400 -0.006 0.000 2.097 159 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 159 K C 2.174 178.783 176.600 0.015 0.000 1.049 159 K CA 1.645 57.936 56.287 0.007 0.000 0.933 159 K CB -0.190 32.316 32.500 0.010 0.000 0.717 159 K HN 0.330 nan 8.250 nan 0.000 0.442 160 K N 1.448 121.857 120.400 0.017 0.000 2.002 160 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 160 K C 2.012 178.630 176.600 0.030 0.000 1.048 160 K CA 1.369 57.670 56.287 0.023 0.000 0.930 160 K CB -0.087 32.429 32.500 0.026 0.000 0.714 160 K HN 0.046 nan 8.250 nan 0.000 0.438 161 I N 1.056 121.649 120.570 0.039 0.000 2.286 161 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 161 I C 2.334 178.477 176.117 0.042 0.000 1.115 161 I CA 1.057 62.387 61.300 0.051 0.000 1.392 161 I CB -0.240 37.805 38.000 0.076 0.000 1.065 161 I HN 0.215 nan 8.210 nan 0.000 0.418 162 I N 0.925 121.516 120.570 0.034 0.000 2.226 162 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 162 I C 2.709 178.841 176.117 0.024 0.000 1.100 162 I CA 1.667 62.984 61.300 0.029 0.000 1.374 162 I CB -0.855 37.159 38.000 0.024 0.000 1.057 162 I HN 0.274 nan 8.210 nan 0.000 0.413 163 G N 0.868 109.681 108.800 0.023 0.000 2.440 163 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 163 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 163 G C 1.455 176.366 174.900 0.018 0.000 1.154 163 G CA 0.866 45.978 45.100 0.019 0.000 0.767 163 G HN 0.612 nan 8.290 nan 0.000 0.552 164 Q N -0.572 119.241 119.800 0.022 0.000 2.432 164 Q HA 0.272 4.612 4.340 -0.000 0.000 0.205 164 Q C 1.802 177.813 176.000 0.018 0.000 0.945 164 Q CA 0.666 56.481 55.803 0.020 0.000 0.924 164 Q CB 0.131 28.884 28.738 0.025 0.000 1.016 164 Q HN 0.318 nan 8.270 nan 0.000 0.503 165 V N 0.169 120.095 119.914 0.019 0.000 3.605 165 V HA 0.080 4.200 4.120 -0.000 0.000 0.284 165 V C 1.976 178.074 176.094 0.006 0.000 1.386 165 V CA 0.196 62.504 62.300 0.013 0.000 1.053 165 V CB 0.326 32.161 31.823 0.020 0.000 0.857 165 V HN 0.186 nan 8.190 nan 0.000 0.436 166 R N 2.520 123.026 120.500 0.009 0.000 2.112 166 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 166 R C 1.877 178.174 176.300 -0.006 0.000 1.137 166 R CA 2.681 58.784 56.100 0.005 0.000 0.944 166 R CB -0.839 29.466 30.300 0.009 0.000 0.857 166 R HN 0.746 nan 8.270 nan 0.000 0.435 167 D N -0.429 119.967 120.400 -0.006 0.000 2.403 167 D HA -0.191 4.449 4.640 -0.000 0.000 0.227 167 D C 1.225 177.513 176.300 -0.020 0.000 0.995 167 D CA 0.740 54.732 54.000 -0.013 0.000 0.928 167 D CB -0.231 40.564 40.800 -0.008 0.000 0.887 167 D HN 0.510 nan 8.370 nan 0.000 0.529 168 Q N -0.088 119.700 119.800 -0.019 0.000 2.392 168 Q HA 0.268 4.608 4.340 -0.000 0.000 0.203 168 Q C -0.139 175.840 176.000 -0.034 0.000 0.917 168 Q CA 0.038 55.826 55.803 -0.025 0.000 0.939 168 Q CB 0.451 29.175 28.738 -0.023 0.000 1.063 168 Q HN 0.330 nan 8.270 nan 0.000 0.516 169 A N -0.286 122.512 122.820 -0.037 0.000 2.486 169 A HA 0.247 4.567 4.320 -0.000 0.000 0.300 169 A C -0.112 177.421 177.584 -0.085 0.000 1.048 169 A CA -0.586 51.421 52.037 -0.051 0.000 0.696 169 A CB 1.429 20.414 19.000 -0.025 0.000 1.278 169 A HN 0.279 nan 8.150 nan 0.000 0.405 170 E N 0.943 121.042 120.200 -0.167 0.000 2.047 170 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 170 E C 0.054 176.463 176.600 -0.318 0.000 0.987 170 E CA 1.059 57.278 56.400 -0.302 0.000 0.799 170 E CB -0.068 29.328 29.700 -0.508 0.000 0.752 170 E HN 0.767 nan 8.360 nan 0.000 0.449 171 H N -0.195 118.878 119.070 0.006 0.000 2.483 171 H HA 0.061 4.617 4.556 -0.000 0.000 0.338 171 H C 0.922 176.256 175.328 0.010 0.000 1.152 171 H CA -0.487 55.566 56.048 0.009 0.000 1.264 171 H CB 1.761 31.529 29.762 0.010 0.000 1.510 171 H HN 0.130 nan 8.280 nan 0.000 0.530 172 L N 2.064 123.373 121.223 0.144 0.000 2.079 172 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 172 L C 2.126 179.043 176.870 0.078 0.000 1.081 172 L CA 1.727 56.616 54.840 0.081 0.000 0.752 172 L CB -0.492 41.604 42.059 0.062 0.000 0.896 172 L HN 0.519 nan 8.230 nan 0.000 0.433 173 K N -1.242 119.215 120.400 0.095 0.000 2.032 173 K HA -0.236 4.084 4.320 -0.000 0.000 0.218 173 K C 1.893 178.539 176.600 0.077 0.000 1.054 173 K CA 2.506 58.840 56.287 0.078 0.000 0.941 173 K CB -0.493 32.051 32.500 0.073 0.000 0.720 173 K HN 0.411 nan 8.250 nan 0.000 0.449 174 T N 0.441 115.048 114.554 0.088 0.000 2.867 174 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 174 T C 1.806 176.531 174.700 0.041 0.000 1.057 174 T CA 1.102 63.238 62.100 0.060 0.000 1.136 174 T CB -0.158 68.741 68.868 0.052 0.000 0.874 174 T HN 0.356 nan 8.240 nan 0.000 0.466 175 A N 1.030 123.874 122.820 0.041 0.000 1.902 175 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 175 A C 2.550 180.158 177.584 0.040 0.000 1.181 175 A CA 1.226 53.281 52.037 0.030 0.000 0.623 175 A CB -0.963 18.054 19.000 0.028 0.000 0.818 175 A HN 0.355 nan 8.150 nan 0.000 0.443 176 V N 0.032 119.975 119.914 0.047 0.000 2.343 176 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 176 V C 2.691 178.826 176.094 0.070 0.000 1.051 176 V CA 2.006 64.336 62.300 0.051 0.000 1.036 176 V CB -0.695 31.156 31.823 0.046 0.000 0.654 176 V HN 0.538 nan 8.190 nan 0.000 0.451 177 Q N -0.876 118.970 119.800 0.077 0.000 2.167 177 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 177 Q C 2.153 178.223 176.000 0.116 0.000 0.970 177 Q CA 1.448 57.312 55.803 0.102 0.000 0.855 177 Q CB -0.369 28.427 28.738 0.095 0.000 0.911 177 Q HN 0.613 nan 8.270 nan 0.000 0.438 178 M N -0.196 119.443 119.600 0.064 0.000 2.132 178 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 178 M C 2.248 178.622 176.300 0.123 0.000 1.065 178 M CA 1.522 56.842 55.300 0.032 0.000 1.122 178 M CB -0.399 32.189 32.600 -0.020 0.000 1.365 178 M HN 0.141 nan 8.290 nan 0.000 0.411 179 A N -0.126 122.757 122.820 0.104 0.000 1.933 179 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 179 A C 2.262 179.941 177.584 0.158 0.000 1.175 179 A CA 1.546 53.652 52.037 0.115 0.000 0.628 179 A CB -0.926 18.116 19.000 0.069 0.000 0.814 179 A HN 0.297 nan 8.150 nan 0.000 0.444 180 V N -1.238 118.768 119.914 0.152 0.000 2.307 180 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 180 V C 2.243 178.468 176.094 0.218 0.000 1.045 180 V CA 2.007 64.396 62.300 0.148 0.000 1.024 180 V CB -0.908 30.983 31.823 0.114 0.000 0.651 180 V HN 0.649 nan 8.190 nan 0.000 0.449 181 F N 0.804 120.802 119.950 0.080 0.000 2.069 181 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 181 F C 2.126 177.975 175.800 0.082 0.000 1.113 181 F CA 1.799 59.849 58.000 0.084 0.000 1.214 181 F CB -0.374 38.670 39.000 0.073 0.000 0.978 181 F HN 0.061 nan 8.300 nan 0.000 0.474 182 I N -0.379 120.486 120.570 0.491 0.000 2.163 182 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 182 I C 2.521 178.737 176.117 0.165 0.000 1.085 182 I CA 1.957 63.450 61.300 0.322 0.000 1.347 182 I CB -0.777 37.368 38.000 0.242 0.000 1.044 182 I HN 0.272 nan 8.210 nan 0.000 0.408 183 H N 1.439 120.557 119.070 0.079 0.000 2.321 183 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 183 H C 2.013 177.343 175.328 0.004 0.000 1.087 183 H CA 2.016 58.083 56.048 0.031 0.000 1.319 183 H CB 0.017 29.786 29.762 0.011 0.000 1.379 183 H HN 0.212 nan 8.280 nan 0.000 0.501 184 N N 0.086 118.764 118.700 -0.036 0.000 2.270 184 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 184 N C 0.786 176.235 175.510 -0.103 0.000 1.016 184 N CA 1.380 54.383 53.050 -0.078 0.000 0.870 184 N CB 0.136 38.632 38.487 0.014 0.000 0.979 184 N HN 0.574 nan 8.380 nan 0.000 0.431 185 K N -0.589 119.716 120.400 -0.158 0.000 2.477 185 K HA 0.261 4.581 4.320 -0.000 0.000 0.208 185 K C 0.149 176.693 176.600 -0.094 0.000 1.117 185 K CA -0.053 56.127 56.287 -0.179 0.000 1.039 185 K CB 1.109 33.368 32.500 -0.403 0.000 0.937 185 K HN -0.137 nan 8.250 nan 0.000 0.570 186 K N 1.212 121.590 120.400 -0.036 0.000 2.619 186 K HA 0.218 4.538 4.320 -0.000 0.000 0.201 186 K C -0.249 176.360 176.600 0.014 0.000 1.090 186 K CA -0.149 56.153 56.287 0.026 0.000 1.063 186 K CB 1.120 33.685 32.500 0.108 0.000 0.810 186 K HN -0.070 nan 8.250 nan 0.000 0.506 187 R N 1.413 121.894 120.500 -0.032 0.000 2.576 187 R HA 0.314 4.654 4.340 -0.000 0.000 0.283 187 R C -0.401 175.869 176.300 -0.050 0.000 1.493 187 R CA -0.287 55.790 56.100 -0.038 0.000 1.170 187 R CB 1.206 31.469 30.300 -0.062 0.000 1.189 187 R HN -0.004 nan 8.270 nan 0.000 0.542 188 K N 0.160 120.549 120.400 -0.018 0.000 2.095 188 K HA 0.803 5.123 4.320 -0.000 0.000 0.252 188 K C 0.514 177.108 176.600 -0.011 0.000 0.977 188 K CA -0.612 55.671 56.287 -0.006 0.000 0.900 188 K CB 1.809 34.312 32.500 0.005 0.000 1.060 188 K HN 0.590 nan 8.250 nan 0.000 0.449 189 G N -0.780 108.016 108.800 -0.006 0.000 2.364 189 G HA2 0.471 4.431 3.960 -0.000 0.000 0.286 189 G HA3 0.471 4.431 3.960 -0.000 0.000 0.286 189 G C -0.524 174.369 174.900 -0.012 0.000 1.241 189 G CA -0.119 44.972 45.100 -0.015 0.000 0.887 189 G HN 0.867 nan 8.290 nan 0.000 0.484 190 G N -1.319 107.477 108.800 -0.008 0.000 2.888 190 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.441 190 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.441 190 G C 0.997 175.874 174.900 -0.039 0.000 1.461 190 G CA 0.146 45.249 45.100 0.006 0.000 0.897 190 G HN 1.281 nan 8.290 nan 0.000 0.547 191 I N 1.014 121.571 120.570 -0.021 0.000 2.361 191 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 191 I C 2.771 178.753 176.117 -0.225 0.000 1.133 191 I CA 1.894 63.123 61.300 -0.118 0.000 1.413 191 I CB -0.346 37.607 38.000 -0.078 0.000 1.073 191 I HN 0.671 nan 8.210 nan 0.000 0.424 192 G N -0.346 108.409 108.800 -0.076 0.000 2.777 192 G HA2 0.140 4.100 3.960 -0.000 0.000 0.211 192 G HA3 0.140 4.100 3.960 -0.000 0.000 0.211 192 G C 1.353 175.845 174.900 -0.681 0.000 1.149 192 G CA 0.487 45.401 45.100 -0.311 0.000 0.785 192 G HN 0.527 nan 8.290 nan 0.000 0.536 193 G N -0.837 107.758 108.800 -0.341 0.000 2.221 193 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.265 193 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.265 193 G C 0.087 174.869 174.900 -0.196 0.000 1.041 193 G CA 0.322 45.275 45.100 -0.245 0.000 0.807 193 G HN 0.535 nan 8.290 nan 0.000 0.502 194 Y N 0.397 120.722 120.300 0.043 0.000 2.458 194 Y HA 0.589 5.139 4.550 -0.000 0.000 0.322 194 Y C 1.248 177.147 175.900 -0.003 0.000 1.259 194 Y CA -0.379 57.739 58.100 0.030 0.000 1.302 194 Y CB 1.397 39.884 38.460 0.046 0.000 1.314 194 Y HN 0.367 nan 8.280 nan 0.000 0.509 195 S N 0.078 115.886 115.700 0.180 0.000 2.713 195 S HA 0.545 5.015 4.470 -0.000 0.000 0.283 195 S C 0.860 175.477 174.600 0.028 0.000 1.161 195 S CA -0.357 57.871 58.200 0.046 0.000 0.999 195 S CB 1.487 64.692 63.200 0.008 0.000 1.039 195 S HN 0.849 nan 8.310 nan 0.000 0.548 196 A N 1.413 124.210 122.820 -0.038 0.000 1.933 196 A HA 0.128 4.448 4.320 -0.000 0.000 0.218 196 A C 2.162 179.781 177.584 0.058 0.000 1.175 196 A CA 1.752 53.786 52.037 -0.004 0.000 0.628 196 A CB -1.832 17.135 19.000 -0.054 0.000 0.814 196 A HN 1.191 nan 8.150 nan 0.000 0.444 197 G N -0.374 108.479 108.800 0.089 0.000 2.442 197 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 197 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 197 G C 1.416 176.310 174.900 -0.010 0.000 1.141 197 G CA 1.054 46.229 45.100 0.124 0.000 0.763 197 G HN 0.696 nan 8.290 nan 0.000 0.554 198 E N -0.103 120.075 120.200 -0.037 0.000 2.112 198 E HA 0.026 4.376 4.350 -0.000 0.000 0.190 198 E C 2.709 179.178 176.600 -0.218 0.000 0.979 198 E CA 0.087 56.409 56.400 -0.130 0.000 0.814 198 E CB -0.039 29.585 29.700 -0.127 0.000 0.762 198 E HN 0.309 nan 8.360 nan 0.000 0.460 199 R N 0.765 121.179 120.500 -0.143 0.000 2.073 199 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 199 R C 2.517 178.706 176.300 -0.186 0.000 1.134 199 R CA 1.033 57.049 56.100 -0.139 0.000 0.952 199 R CB -0.345 29.937 30.300 -0.029 0.000 0.850 199 R HN 0.202 nan 8.270 nan 0.000 0.433 200 I N 0.519 120.932 120.570 -0.262 0.000 2.226 200 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 200 I C 1.981 177.888 176.117 -0.350 0.000 1.100 200 I CA 1.273 62.277 61.300 -0.494 0.000 1.374 200 I CB -0.004 37.409 38.000 -0.980 0.000 1.057 200 I HN -0.016 nan 8.210 nan 0.000 0.413 201 V N 1.276 121.062 119.914 -0.213 0.000 2.255 201 V HA -0.361 3.759 4.120 -0.000 0.000 0.247 201 V C 2.227 178.258 176.094 -0.105 0.000 1.051 201 V CA 2.571 64.829 62.300 -0.071 0.000 1.018 201 V CB -0.751 31.045 31.823 -0.044 0.000 0.641 201 V HN 0.596 nan 8.190 nan 0.000 0.445 202 D N -0.246 120.054 120.400 -0.167 0.000 2.104 202 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 202 D C 1.951 178.175 176.300 -0.126 0.000 0.994 202 D CA 1.764 55.659 54.000 -0.174 0.000 0.830 202 D CB -0.198 40.444 40.800 -0.263 0.000 0.959 202 D HN 0.471 nan 8.370 nan 0.000 0.452 203 I N 0.247 120.743 120.570 -0.124 0.000 2.179 203 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 203 I C 2.071 178.157 176.117 -0.052 0.000 1.088 203 I CA 0.488 61.741 61.300 -0.079 0.000 1.357 203 I CB -0.247 37.719 38.000 -0.056 0.000 1.051 203 I HN 0.166 nan 8.210 nan 0.000 0.409 204 I N 1.140 121.671 120.570 -0.064 0.000 2.252 204 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 204 I C 2.876 178.995 176.117 0.005 0.000 1.102 204 I CA 1.604 62.904 61.300 0.002 0.000 1.385 204 I CB -1.623 36.416 38.000 0.066 0.000 1.064 204 I HN 0.162 nan 8.210 nan 0.000 0.414 205 A N 0.355 123.164 122.820 -0.018 0.000 1.933 205 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 205 A C 2.435 180.001 177.584 -0.030 0.000 1.175 205 A CA 2.328 54.351 52.037 -0.024 0.000 0.628 205 A CB -1.032 17.943 19.000 -0.041 0.000 0.814 205 A HN 0.408 nan 8.150 nan 0.000 0.444 206 T N -0.441 114.087 114.554 -0.044 0.000 2.777 206 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 206 T C 1.652 176.336 174.700 -0.026 0.000 1.040 206 T CA 1.635 63.708 62.100 -0.045 0.000 1.141 206 T CB -0.364 68.466 68.868 -0.063 0.000 0.868 206 T HN 0.629 nan 8.240 nan 0.000 0.444 207 D N 0.552 120.944 120.400 -0.013 0.000 2.264 207 D HA 0.013 4.653 4.640 -0.000 0.000 0.208 207 D C 1.866 178.170 176.300 0.006 0.000 0.966 207 D CA 0.487 54.488 54.000 0.002 0.000 0.864 207 D CB -0.283 40.529 40.800 0.020 0.000 0.933 207 D HN 0.381 nan 8.370 nan 0.000 0.499 208 I N -0.103 120.470 120.570 0.004 0.000 2.202 208 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 208 I C 1.804 177.919 176.117 -0.003 0.000 1.091 208 I CA 0.611 61.914 61.300 0.004 0.000 1.368 208 I CB -0.260 37.741 38.000 0.001 0.000 1.058 208 I HN 0.150 nan 8.210 nan 0.000 0.410 209 Q N 0.000 119.794 119.800 -0.009 0.000 2.315 209 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 209 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 209 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481