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 3d6x_1_C DATA FIRST_RESID 2 DATA SEQUENCE IDVXQIQEIL PHRYPFLLVD KITELKVKEV VLGYKNISIS DHVFXGHFPG DATA SEQUENCE HPIYPGVLIL EGXAQTGGVL AFESXXXXXX PKSKVVYFTG IDGAKFRNPV DATA SEQUENCE RPGDRLDYEX SVVKNRGNXW IFKGQAFVDG NLVAEAELKA XIVD 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.098 176.117 -0.032 0.000 1.063 2 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 2 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 3 D N 4.968 125.351 120.400 -0.029 0.000 2.423 3 D HA 0.444 5.132 4.640 0.079 0.000 0.255 3 D C 0.223 176.493 176.300 -0.050 0.000 1.174 3 D CA -0.294 53.683 54.000 -0.039 0.000 1.008 3 D CB 1.350 42.137 40.800 -0.022 0.000 1.101 3 D HN 0.141 nan 8.370 nan 0.000 0.516 7 I N 2.186 122.723 120.570 -0.056 0.000 2.194 7 I HA -0.319 3.898 4.170 0.079 0.000 0.246 7 I C 2.230 178.302 176.117 -0.075 0.000 1.093 7 I CA 1.971 63.227 61.300 -0.073 0.000 1.355 7 I CB -0.037 37.914 38.000 -0.082 0.000 1.046 7 I HN 0.249 nan 8.210 nan 0.000 0.413 8 Q N -0.377 119.392 119.800 -0.052 0.000 2.297 8 Q HA -0.163 4.225 4.340 0.079 0.000 0.204 8 Q C 2.059 178.026 176.000 -0.054 0.000 0.962 8 Q CA 0.833 56.614 55.803 -0.037 0.000 0.879 8 Q CB 0.029 28.760 28.738 -0.012 0.000 0.947 8 Q HN 0.534 nan 8.270 nan 0.000 0.462 9 E N 0.280 120.441 120.200 -0.064 0.000 2.047 9 E HA -0.177 4.220 4.350 0.079 0.000 0.191 9 E C 1.690 178.209 176.600 -0.135 0.000 0.987 9 E CA 1.025 57.380 56.400 -0.076 0.000 0.799 9 E CB 0.045 29.710 29.700 -0.059 0.000 0.752 9 E HN 0.318 nan 8.360 nan 0.000 0.449 10 I N 0.869 121.338 120.570 -0.168 0.000 2.141 10 I HA -0.162 4.056 4.170 0.079 0.000 0.236 10 I C 1.038 176.888 176.117 -0.445 0.000 1.071 10 I CA 0.646 61.758 61.300 -0.313 0.000 1.345 10 I CB -0.166 37.701 38.000 -0.223 0.000 1.066 10 I HN -0.042 nan 8.210 nan 0.000 0.406 11 L N 2.253 123.334 121.223 -0.236 0.000 2.397 11 L HA 0.135 4.523 4.340 0.079 0.000 0.271 11 L C -1.353 175.533 176.870 0.026 0.000 1.148 11 L CA -1.298 53.492 54.840 -0.083 0.000 0.825 11 L CB 0.298 42.332 42.059 -0.042 0.000 1.117 11 L HN 0.019 nan 8.230 nan 0.000 0.456 12 P HA -0.049 nan 4.420 nan 0.000 0.236 12 P C 0.149 177.502 177.300 0.089 0.000 1.177 12 P CA 0.572 63.708 63.100 0.060 0.000 0.773 12 P CB 0.097 31.801 31.700 0.006 0.000 0.878 13 H N 0.843 119.926 119.070 0.023 0.000 2.897 13 H HA 0.227 4.825 4.556 0.071 0.000 0.347 13 H C 0.421 175.779 175.328 0.050 0.000 1.068 13 H CA -0.059 56.022 56.048 0.055 0.000 1.426 13 H CB 0.531 30.325 29.762 0.052 0.000 1.410 13 H HN -0.097 nan 8.280 nan 0.000 0.597 14 R N 0.746 121.352 120.500 0.177 0.000 2.888 14 R HA 0.147 4.534 4.340 0.079 0.000 0.264 14 R C -1.112 175.300 176.300 0.187 0.000 1.045 14 R CA -1.334 54.858 56.100 0.153 0.000 0.962 14 R CB 0.525 30.890 30.300 0.108 0.000 1.210 14 R HN 0.580 nan 8.270 nan 0.000 0.479 15 Y N 3.392 123.739 120.300 0.078 0.000 2.712 15 Y HA 0.127 4.690 4.550 0.022 0.000 0.333 15 Y C -1.234 174.710 175.900 0.073 0.000 1.225 15 Y CA -0.720 57.430 58.100 0.083 0.000 1.499 15 Y CB 0.677 39.167 38.460 0.051 0.000 1.288 15 Y HN 0.434 nan 8.280 nan 0.000 0.575 16 P HA 0.138 nan 4.420 nan 0.000 0.243 16 P C -0.637 176.711 177.300 0.080 0.000 1.672 16 P CA 0.482 63.187 63.100 -0.659 0.000 1.000 16 P CB -0.515 30.673 31.700 -0.854 0.000 1.562 17 F N 0.363 120.266 119.950 -0.078 0.000 2.814 17 F HA 0.283 4.835 4.527 0.041 0.000 0.326 17 F C 0.023 175.873 175.800 0.084 0.000 1.159 17 F CA -0.701 57.305 58.000 0.009 0.000 1.234 17 F CB 0.865 39.864 39.000 -0.001 0.000 1.016 17 F HN -0.179 nan 8.300 nan 0.000 0.510 18 L N 2.236 123.515 121.223 0.095 0.000 2.264 18 L HA 0.384 4.771 4.340 0.079 0.000 0.287 18 L C -0.301 176.542 176.870 -0.045 0.000 1.039 18 L CA 0.194 55.051 54.840 0.028 0.000 0.829 18 L CB 0.713 42.824 42.059 0.086 0.000 1.211 18 L HN 0.187 nan 8.230 nan 0.000 0.427 19 L N 5.989 127.122 121.223 -0.150 0.000 2.872 19 L HA 0.339 4.727 4.340 0.079 0.000 0.245 19 L C -0.628 176.227 176.870 -0.025 0.000 1.211 19 L CA -0.220 54.562 54.840 -0.096 0.000 1.013 19 L CB 0.222 42.172 42.059 -0.182 0.000 1.326 19 L HN 0.346 nan 8.230 nan 0.000 0.525 20 V N -1.463 118.410 119.914 -0.069 0.000 2.531 20 V HA 0.273 4.441 4.120 0.079 0.000 0.301 20 V C 0.101 176.144 176.094 -0.085 0.000 1.034 20 V CA -0.590 61.685 62.300 -0.042 0.000 0.865 20 V CB 2.258 33.999 31.823 -0.138 0.000 0.995 20 V HN 0.068 nan 8.190 nan 0.000 0.424 21 D N 2.172 122.483 120.400 -0.148 0.000 2.277 21 D HA 0.126 4.814 4.640 0.079 0.000 0.209 21 D C 0.554 176.676 176.300 -0.296 0.000 0.970 21 D CA 0.823 54.702 54.000 -0.202 0.000 0.874 21 D CB 0.831 41.521 40.800 -0.183 0.000 0.982 21 D HN 0.455 nan 8.370 nan 0.000 0.504 22 K N -0.026 120.096 120.400 -0.463 0.000 2.557 22 K HA 0.420 4.787 4.320 0.079 0.000 0.261 22 K C -1.847 174.596 176.600 -0.262 0.000 0.932 22 K CA -0.343 55.712 56.287 -0.387 0.000 0.829 22 K CB 2.069 34.247 32.500 -0.538 0.000 1.358 22 K HN -0.233 nan 8.250 nan 0.000 0.430 23 I N 3.822 124.326 120.570 -0.111 0.000 2.339 23 I HA 0.203 4.420 4.170 0.079 0.000 0.290 23 I C 0.975 177.107 176.117 0.025 0.000 0.994 23 I CA -0.429 60.855 61.300 -0.027 0.000 1.191 23 I CB 1.950 39.938 38.000 -0.021 0.000 1.343 23 I HN 0.905 nan 8.210 nan 0.000 0.458 24 T N 1.112 115.714 114.554 0.081 0.000 3.051 24 T HA 0.128 4.525 4.350 0.079 0.000 0.255 24 T C 0.449 175.192 174.700 0.072 0.000 1.085 24 T CA 0.164 62.324 62.100 0.100 0.000 1.109 24 T CB 0.247 69.208 68.868 0.154 0.000 0.921 24 T HN 0.621 nan 8.240 nan 0.000 0.488 25 E N -0.218 120.023 120.200 0.069 0.000 2.354 25 E HA 0.516 4.913 4.350 0.079 0.000 0.283 25 E C -2.390 174.247 176.600 0.061 0.000 0.938 25 E CA -0.998 55.438 56.400 0.060 0.000 0.777 25 E CB 1.879 31.615 29.700 0.061 0.000 1.222 25 E HN 0.116 nan 8.360 nan 0.000 0.423 26 L N 3.738 124.995 121.223 0.057 0.000 2.555 26 L HA 0.524 4.912 4.340 0.079 0.000 0.264 26 L C -1.882 175.029 176.870 0.067 0.000 0.972 26 L CA -0.483 54.395 54.840 0.063 0.000 0.876 26 L CB 1.312 43.402 42.059 0.051 0.000 1.216 26 L HN 0.490 nan 8.230 nan 0.000 0.415 27 K N 3.801 124.249 120.400 0.081 0.000 2.316 27 K HA 0.550 4.918 4.320 0.079 0.000 0.267 27 K C -0.554 176.109 176.600 0.105 0.000 1.025 27 K CA -0.498 55.839 56.287 0.083 0.000 0.896 27 K CB 1.666 34.213 32.500 0.079 0.000 1.124 27 K HN 0.452 nan 8.250 nan 0.000 0.451 28 V N 4.898 124.873 119.914 0.101 0.000 2.726 28 V HA -0.183 3.985 4.120 0.079 0.000 0.304 28 V C 0.787 176.977 176.094 0.160 0.000 1.115 28 V CA 0.896 63.273 62.300 0.128 0.000 1.264 28 V CB -0.005 31.882 31.823 0.106 0.000 0.867 28 V HN 0.873 nan 8.190 nan 0.000 0.498 29 K N 2.100 122.650 120.400 0.250 0.000 3.274 29 K HA -0.239 4.128 4.320 0.079 0.000 0.300 29 K C 0.869 177.598 176.600 0.215 0.000 1.230 29 K CA 1.613 58.078 56.287 0.296 0.000 0.884 29 K CB -0.630 31.966 32.500 0.161 0.000 1.242 29 K HN 0.895 nan 8.250 nan 0.000 0.467 30 E N -1.169 119.157 120.200 0.210 0.000 3.863 30 E HA 0.220 4.617 4.350 0.079 0.000 0.197 30 E C -0.680 176.033 176.600 0.188 0.000 1.299 30 E CA 0.423 56.919 56.400 0.160 0.000 1.522 30 E CB 1.266 31.033 29.700 0.111 0.000 1.732 30 E HN 0.005 nan 8.360 nan 0.000 0.560 31 V N 1.184 121.200 119.914 0.170 0.000 3.012 31 V HA 0.608 4.775 4.120 0.079 0.000 0.307 31 V C -1.808 174.370 176.094 0.140 0.000 1.166 31 V CA -0.665 61.734 62.300 0.165 0.000 0.974 31 V CB 2.104 34.004 31.823 0.128 0.000 1.040 31 V HN 0.016 nan 8.190 nan 0.000 0.428 32 V N 6.947 126.941 119.914 0.133 0.000 2.760 32 V HA 0.700 4.868 4.120 0.079 0.000 0.309 32 V C -1.478 174.677 176.094 0.102 0.000 1.077 32 V CA -0.476 61.881 62.300 0.095 0.000 0.910 32 V CB 1.943 33.802 31.823 0.059 0.000 1.008 32 V HN 0.894 nan 8.190 nan 0.000 0.424 33 L N 6.636 127.920 121.223 0.102 0.000 2.356 33 L HA 0.993 5.381 4.340 0.079 0.000 0.277 33 L C 0.339 177.294 176.870 0.140 0.000 0.996 33 L CA -0.143 54.777 54.840 0.133 0.000 0.822 33 L CB 1.866 43.994 42.059 0.116 0.000 1.256 33 L HN 0.872 nan 8.230 nan 0.000 0.413 34 G N 1.444 110.367 108.800 0.204 0.000 2.649 34 G HA2 0.665 4.672 3.960 0.079 0.000 0.290 34 G HA3 0.665 4.672 3.960 0.079 0.000 0.290 34 G C -2.195 172.909 174.900 0.340 0.000 1.426 34 G CA -0.441 44.779 45.100 0.201 0.000 0.794 34 G HN 0.536 nan 8.290 nan 0.000 0.483 35 Y N -1.545 118.847 120.300 0.153 0.000 2.655 35 Y HA 0.859 5.460 4.550 0.084 0.000 0.336 35 Y C -0.995 174.922 175.900 0.029 0.000 1.154 35 Y CA -1.455 56.636 58.100 -0.014 0.000 1.055 35 Y CB 2.083 40.495 38.460 -0.080 0.000 1.295 35 Y HN 0.559 nan 8.280 nan 0.000 0.465 36 K N 2.122 122.570 120.400 0.080 0.000 2.397 36 K HA 0.375 4.743 4.320 0.079 0.000 0.253 36 K C -1.527 175.132 176.600 0.097 0.000 0.932 36 K CA -0.824 55.503 56.287 0.065 0.000 0.795 36 K CB 1.311 33.845 32.500 0.056 0.000 1.159 36 K HN 0.865 nan 8.250 nan 0.000 0.424 37 N N 3.825 122.600 118.700 0.126 0.000 2.470 37 N HA 0.194 4.981 4.740 0.079 0.000 0.268 37 N C -0.412 175.085 175.510 -0.022 0.000 1.136 37 N CA -0.023 53.069 53.050 0.071 0.000 0.961 37 N CB 0.567 39.117 38.487 0.106 0.000 1.067 37 N HN 0.425 nan 8.380 nan 0.000 0.468 38 I N 0.912 121.444 120.570 -0.064 0.000 2.354 38 I HA 0.304 4.522 4.170 0.079 0.000 0.292 38 I C 0.508 176.629 176.117 0.007 0.000 0.989 38 I CA -0.361 60.891 61.300 -0.079 0.000 1.188 38 I CB 0.882 38.784 38.000 -0.163 0.000 1.342 38 I HN 0.306 nan 8.210 nan 0.000 0.457 39 S N 4.915 120.676 115.700 0.101 0.000 2.564 39 S HA 0.505 5.022 4.470 0.079 0.000 0.274 39 S C 0.528 175.211 174.600 0.137 0.000 1.124 39 S CA -0.641 57.601 58.200 0.070 0.000 0.869 39 S CB 1.425 64.665 63.200 0.066 0.000 1.105 39 S HN 0.401 nan 8.310 nan 0.000 0.472 40 I N 2.236 122.809 120.570 0.006 0.000 3.334 40 I HA 0.203 4.420 4.170 0.079 0.000 0.282 40 I C 1.599 177.820 176.117 0.173 0.000 1.313 40 I CA 0.768 62.104 61.300 0.060 0.000 1.396 40 I CB -1.130 36.853 38.000 -0.030 0.000 1.054 40 I HN 0.375 nan 8.210 nan 0.000 0.495 41 S N 0.013 115.804 115.700 0.152 0.000 2.555 41 S HA -0.063 4.455 4.470 0.079 0.000 0.230 41 S C 0.862 175.589 174.600 0.211 0.000 0.978 41 S CA 0.411 58.702 58.200 0.152 0.000 0.934 41 S CB -0.660 62.605 63.200 0.109 0.000 0.766 41 S HN 0.592 nan 8.310 nan 0.000 0.533 42 D N 1.254 121.816 120.400 0.270 0.000 2.312 42 D HA 0.003 4.691 4.640 0.079 0.000 0.252 42 D C 1.360 177.732 176.300 0.120 0.000 1.150 42 D CA -0.286 53.836 54.000 0.204 0.000 0.870 42 D CB 0.578 41.466 40.800 0.146 0.000 1.153 42 D HN 0.383 nan 8.370 nan 0.000 0.457 43 H N 2.796 121.928 119.070 0.104 0.000 2.456 43 H HA -0.122 4.485 4.556 0.085 0.000 0.296 43 H C 1.670 176.987 175.328 -0.019 0.000 1.079 43 H CA 1.522 57.609 56.048 0.064 0.000 1.322 43 H CB -0.733 29.063 29.762 0.057 0.000 1.388 43 H HN 0.264 nan 8.280 nan 0.000 0.538 44 V N -1.232 118.265 119.914 -0.695 0.000 2.469 44 V HA -0.077 4.090 4.120 0.079 0.000 0.251 44 V C 1.500 177.369 176.094 -0.374 0.000 1.064 44 V CA 0.751 62.711 62.300 -0.568 0.000 1.066 44 V CB -1.385 30.001 31.823 -0.730 0.000 0.667 44 V HN 0.045 nan 8.190 nan 0.000 0.461 48 H N 0.312 119.186 119.070 -0.327 0.000 2.768 48 H HA 0.447 5.052 4.556 0.081 0.000 0.228 48 H C -0.583 174.353 175.328 -0.653 0.000 1.812 48 H CA 0.095 55.637 56.048 -0.843 0.000 1.273 48 H CB -1.046 28.261 29.762 -0.759 0.000 1.631 48 H HN 0.282 nan 8.280 nan 0.000 0.526 49 F N -1.438 118.504 119.950 -0.012 0.000 2.171 49 F HA -0.136 4.441 4.527 0.084 0.000 0.527 49 F C -2.631 173.213 175.800 0.073 0.000 1.295 49 F CA -1.249 56.731 58.000 -0.034 0.000 1.689 49 F CB -1.151 37.746 39.000 -0.170 0.000 2.703 49 F HN 0.359 nan 8.300 nan 0.000 0.723 50 P HA 0.125 nan 4.420 nan 0.000 0.258 50 P C 0.961 178.360 177.300 0.164 0.000 1.172 50 P CA 2.294 65.493 63.100 0.165 0.000 0.762 50 P CB 0.547 32.324 31.700 0.128 0.000 0.764 51 G N 2.305 111.185 108.800 0.133 0.000 2.189 51 G HA2 -0.292 3.715 3.960 0.079 0.000 0.267 51 G HA3 -0.292 3.715 3.960 0.079 0.000 0.267 51 G C 0.201 175.188 174.900 0.145 0.000 0.975 51 G CA 0.445 45.606 45.100 0.102 0.000 0.644 51 G HN 0.799 nan 8.290 nan 0.000 0.537 52 H N -0.102 119.026 119.070 0.097 0.000 2.733 52 H HA 0.380 4.983 4.556 0.079 0.000 0.230 52 H C -2.749 172.688 175.328 0.181 0.000 1.402 52 H CA -1.182 54.929 56.048 0.106 0.000 1.464 52 H CB 1.609 31.419 29.762 0.080 0.000 1.877 52 H HN 0.184 nan 8.280 nan 0.000 0.593 53 P HA 0.100 nan 4.420 nan 0.000 0.265 53 P C -0.426 177.077 177.300 0.337 0.000 1.222 53 P CA 0.452 63.688 63.100 0.227 0.000 0.767 53 P CB 0.919 32.424 31.700 -0.324 0.000 0.801 54 I N 3.915 124.822 120.570 0.561 0.000 2.512 54 I HA 0.227 4.444 4.170 0.079 0.000 0.287 54 I C -0.148 176.355 176.117 0.644 0.000 1.069 54 I CA -1.187 60.424 61.300 0.518 0.000 1.056 54 I CB 2.101 40.328 38.000 0.378 0.000 1.229 54 I HN 0.274 nan 8.210 nan 0.000 0.429 55 Y N 7.861 128.409 120.300 0.413 0.000 2.569 55 Y HA 0.164 4.758 4.550 0.073 0.000 0.332 55 Y C -1.916 173.945 175.900 -0.064 0.000 1.120 55 Y CA -1.388 56.789 58.100 0.128 0.000 1.416 55 Y CB 0.837 39.376 38.460 0.131 0.000 1.210 55 Y HN 0.340 nan 8.280 nan 0.000 0.528 56 P HA -0.034 nan 4.420 nan 0.000 0.263 56 P C 0.602 177.529 177.300 -0.620 0.000 1.195 56 P CA 0.693 63.306 63.100 -0.812 0.000 0.762 56 P CB 0.968 32.047 31.700 -1.035 0.000 0.799 57 G N 3.168 111.636 108.800 -0.554 0.000 2.476 57 G HA2 -0.292 3.715 3.960 0.079 0.000 0.218 57 G HA3 -0.292 3.715 3.960 0.079 0.000 0.218 57 G C 1.387 176.025 174.900 -0.436 0.000 1.164 57 G CA 1.254 45.899 45.100 -0.758 0.000 0.768 57 G HN 0.483 nan 8.290 nan 0.000 0.560 58 V N -0.772 118.926 119.914 -0.360 0.000 2.568 58 V HA -0.072 4.095 4.120 0.079 0.000 0.253 58 V C 2.653 178.654 176.094 -0.154 0.000 1.072 58 V CA 1.686 63.907 62.300 -0.131 0.000 1.084 58 V CB -0.542 31.212 31.823 -0.115 0.000 0.676 58 V HN 0.348 nan 8.190 nan 0.000 0.469 59 L N -0.563 120.472 121.223 -0.313 0.000 2.217 59 L HA 0.029 4.416 4.340 0.079 0.000 0.211 59 L C 2.568 179.369 176.870 -0.115 0.000 1.107 59 L CA 1.335 55.981 54.840 -0.323 0.000 0.783 59 L CB -0.407 41.278 42.059 -0.624 0.000 0.919 59 L HN 0.278 nan 8.230 nan 0.000 0.442 60 I N -0.098 120.466 120.570 -0.011 0.000 2.163 60 I HA -0.328 3.889 4.170 0.079 0.000 0.243 60 I C 2.384 178.577 176.117 0.128 0.000 1.085 60 I CA 1.419 62.845 61.300 0.209 0.000 1.347 60 I CB -0.376 37.766 38.000 0.237 0.000 1.044 60 I HN 0.190 nan 8.210 nan 0.000 0.408 61 L N 0.348 121.614 121.223 0.071 0.000 2.042 61 L HA -0.231 4.157 4.340 0.079 0.000 0.210 61 L C 2.650 179.417 176.870 -0.171 0.000 1.076 61 L CA 1.478 56.307 54.840 -0.018 0.000 0.749 61 L CB -0.668 41.408 42.059 0.027 0.000 0.893 61 L HN 0.257 nan 8.230 nan 0.000 0.432 62 E N 0.774 120.866 120.200 -0.180 0.000 2.106 62 E HA -0.060 4.337 4.350 0.079 0.000 0.192 62 E C 1.344 177.707 176.600 -0.395 0.000 0.984 62 E CA 0.807 57.037 56.400 -0.282 0.000 0.806 62 E CB -0.315 29.215 29.700 -0.284 0.000 0.750 62 E HN 0.324 nan 8.360 nan 0.000 0.458 66 Q N 0.275 119.722 119.800 -0.588 0.000 2.123 66 Q HA -0.063 4.325 4.340 0.079 0.000 0.199 66 Q C 1.841 177.610 176.000 -0.385 0.000 0.966 66 Q CA 1.964 57.478 55.803 -0.481 0.000 0.845 66 Q CB -0.199 28.204 28.738 -0.558 0.000 0.907 66 Q HN 0.682 nan 8.270 nan 0.000 0.439 67 T N 0.190 114.470 114.554 -0.456 0.000 2.708 67 T HA -0.150 4.248 4.350 0.079 0.000 0.266 67 T C 1.816 176.350 174.700 -0.276 0.000 1.037 67 T CA 1.343 63.243 62.100 -0.334 0.000 1.146 67 T CB -0.657 67.993 68.868 -0.362 0.000 0.865 67 T HN 0.555 nan 8.240 nan 0.000 0.435 68 G N 0.871 109.425 108.800 -0.409 0.000 2.450 68 G HA2 -0.061 3.946 3.960 0.079 0.000 0.220 68 G HA3 -0.061 3.946 3.960 0.079 0.000 0.220 68 G C 1.683 176.410 174.900 -0.288 0.000 1.130 68 G CA 0.995 45.749 45.100 -0.576 0.000 0.760 68 G HN 0.573 nan 8.290 nan 0.000 0.557 69 G N 0.697 109.439 108.800 -0.097 0.000 2.459 69 G HA2 -0.210 3.798 3.960 0.079 0.000 0.217 69 G HA3 -0.210 3.798 3.960 0.079 0.000 0.217 69 G C 1.797 176.762 174.900 0.108 0.000 1.183 69 G CA 1.405 46.548 45.100 0.072 0.000 0.776 69 G HN 0.320 nan 8.290 nan 0.000 0.552 70 V N 0.877 120.811 119.914 0.034 0.000 2.287 70 V HA -0.170 3.997 4.120 0.079 0.000 0.248 70 V C 2.703 178.818 176.094 0.036 0.000 1.053 70 V CA 1.693 64.027 62.300 0.057 0.000 1.027 70 V CB -0.675 31.133 31.823 -0.024 0.000 0.646 70 V HN 0.336 nan 8.190 nan 0.000 0.447 71 L N 0.961 122.162 121.223 -0.037 0.000 1.990 71 L HA -0.182 4.205 4.340 0.079 0.000 0.213 71 L C 2.485 179.265 176.870 -0.150 0.000 1.072 71 L CA 2.553 57.373 54.840 -0.034 0.000 0.755 71 L CB -1.174 40.895 42.059 0.017 0.000 0.889 71 L HN 0.246 nan 8.230 nan 0.000 0.432 72 A N -1.089 121.501 122.820 -0.384 0.000 1.865 72 A HA -0.245 4.122 4.320 0.079 0.000 0.217 72 A C 2.179 179.578 177.584 -0.307 0.000 1.191 72 A CA 2.036 53.610 52.037 -0.772 0.000 0.623 72 A CB -1.261 17.096 19.000 -1.072 0.000 0.826 72 A HN 0.456 nan 8.150 nan 0.000 0.444 73 F N 0.342 120.197 119.950 -0.158 0.000 2.202 73 F HA -0.137 4.441 4.527 0.084 0.000 0.301 73 F C 2.110 177.901 175.800 -0.016 0.000 1.082 73 F CA 1.669 59.636 58.000 -0.055 0.000 1.313 73 F CB -0.047 38.931 39.000 -0.038 0.000 1.024 73 F HN 0.183 nan 8.300 nan 0.000 0.495 74 E N -0.268 120.024 120.200 0.154 0.000 2.502 74 E HA 0.102 4.499 4.350 0.079 0.000 0.194 74 E C 0.338 177.008 176.600 0.116 0.000 1.062 74 E CA 0.223 56.692 56.400 0.115 0.000 0.867 74 E CB -0.020 29.730 29.700 0.083 0.000 0.888 74 E HN 0.179 nan 8.360 nan 0.000 0.510 83 K N -0.039 120.414 120.400 0.089 0.000 1.761 83 K HA 0.767 5.134 4.320 0.079 0.000 0.267 83 K C -1.032 175.641 176.600 0.122 0.000 0.747 83 K CA -0.543 55.795 56.287 0.085 0.000 0.496 83 K CB 0.621 33.163 32.500 0.069 0.000 2.314 83 K HN 0.129 nan 8.250 nan 0.000 0.786 84 S N 0.436 116.205 115.700 0.115 0.000 2.502 84 S HA 0.694 5.211 4.470 0.079 0.000 0.304 84 S C -1.307 173.388 174.600 0.160 0.000 1.097 84 S CA -0.539 57.756 58.200 0.158 0.000 1.045 84 S CB 0.484 63.741 63.200 0.094 0.000 1.019 84 S HN 0.375 nan 8.310 nan 0.000 0.481 85 K N 1.419 121.967 120.400 0.247 0.000 2.454 85 K HA 0.503 4.870 4.320 0.079 0.000 0.279 85 K C -1.693 175.046 176.600 0.232 0.000 1.020 85 K CA -0.656 55.726 56.287 0.157 0.000 0.850 85 K CB 1.392 33.933 32.500 0.068 0.000 1.529 85 K HN 0.524 nan 8.250 nan 0.000 0.390 86 V N 0.728 120.704 119.914 0.104 0.000 2.823 86 V HA 0.564 4.732 4.120 0.079 0.000 0.312 86 V C -1.415 174.664 176.094 -0.025 0.000 1.072 86 V CA -0.588 61.799 62.300 0.146 0.000 0.937 86 V CB 2.016 33.916 31.823 0.129 0.000 1.013 86 V HN 0.378 nan 8.190 nan 0.000 0.430 87 V N 6.829 126.743 119.914 0.000 0.000 2.294 87 V HA 0.350 4.518 4.120 0.079 0.000 0.272 87 V C -0.670 175.504 176.094 0.133 0.000 1.027 87 V CA -0.391 61.855 62.300 -0.090 0.000 0.823 87 V CB 0.789 32.461 31.823 -0.253 0.000 1.030 87 V HN 0.848 nan 8.190 nan 0.000 0.457 88 Y N 4.914 125.179 120.300 -0.057 0.000 2.341 88 Y HA 0.520 5.114 4.550 0.074 0.000 0.340 88 Y C -0.331 175.541 175.900 -0.047 0.000 0.997 88 Y CA -0.829 57.289 58.100 0.029 0.000 1.149 88 Y CB 0.884 39.357 38.460 0.022 0.000 1.171 88 Y HN 0.542 nan 8.280 nan 0.000 0.494 89 F N 4.567 124.408 119.950 -0.180 0.000 2.413 89 F HA 0.105 4.679 4.527 0.077 0.000 0.359 89 F C 1.461 176.988 175.800 -0.455 0.000 1.122 89 F CA 0.003 57.877 58.000 -0.210 0.000 1.160 89 F CB 1.391 40.330 39.000 -0.102 0.000 1.146 89 F HN 0.618 nan 8.300 nan 0.000 0.514 90 T N -0.299 114.112 114.554 -0.239 0.000 3.044 90 T HA 0.424 4.822 4.350 0.079 0.000 0.250 90 T C 0.621 175.274 174.700 -0.078 0.000 1.081 90 T CA 0.241 62.181 62.100 -0.266 0.000 1.040 90 T CB 0.071 68.855 68.868 -0.140 0.000 0.962 90 T HN 0.628 nan 8.240 nan 0.000 0.506 91 G N 0.378 109.188 108.800 0.015 0.000 2.742 91 G HA2 0.634 4.641 3.960 0.079 0.000 0.296 91 G HA3 0.634 4.641 3.960 0.079 0.000 0.296 91 G C -1.850 173.104 174.900 0.089 0.000 1.436 91 G CA -0.918 44.208 45.100 0.044 0.000 0.928 91 G HN 0.354 nan 8.290 nan 0.000 0.520 92 I N 0.964 121.566 120.570 0.055 0.000 2.582 92 I HA 0.504 4.721 4.170 0.079 0.000 0.292 92 I C -1.368 174.762 176.117 0.022 0.000 1.066 92 I CA -0.651 60.677 61.300 0.047 0.000 1.053 92 I CB 2.782 40.795 38.000 0.022 0.000 1.241 92 I HN 0.344 nan 8.210 nan 0.000 0.421 93 D N 2.796 123.206 120.400 0.016 0.000 2.661 93 D HA 0.486 5.173 4.640 0.079 0.000 0.228 93 D C 0.308 176.594 176.300 -0.023 0.000 1.183 93 D CA 0.137 54.137 54.000 -0.000 0.000 0.844 93 D CB 2.282 43.090 40.800 0.013 0.000 1.555 93 D HN 0.773 nan 8.370 nan 0.000 0.453 94 G N 1.151 109.930 108.800 -0.036 0.000 2.395 94 G HA2 -0.010 3.997 3.960 0.079 0.000 0.300 94 G HA3 -0.010 3.997 3.960 0.079 0.000 0.300 94 G C 0.300 175.137 174.900 -0.106 0.000 0.998 94 G CA 0.618 45.684 45.100 -0.056 0.000 1.046 94 G HN 0.652 nan 8.290 nan 0.000 0.513 95 A N 0.025 122.752 122.820 -0.155 0.000 2.362 95 A HA 0.692 5.059 4.320 0.079 0.000 0.276 95 A C 0.551 177.864 177.584 -0.452 0.000 1.153 95 A CA 0.074 51.931 52.037 -0.300 0.000 0.813 95 A CB 0.632 19.442 19.000 -0.316 0.000 1.081 95 A HN 0.464 nan 8.150 nan 0.000 0.507 96 K N 1.759 121.849 120.400 -0.517 0.000 2.427 96 K HA 0.517 4.884 4.320 0.079 0.000 0.252 96 K C -1.708 174.570 176.600 -0.537 0.000 0.931 96 K CA -0.157 55.862 56.287 -0.446 0.000 0.793 96 K CB 2.069 34.453 32.500 -0.194 0.000 1.211 96 K HN 0.630 nan 8.250 nan 0.000 0.426 97 F N 2.254 122.203 119.950 -0.002 0.000 2.411 97 F HA 0.431 5.005 4.527 0.078 0.000 0.352 97 F C 1.410 177.214 175.800 0.007 0.000 1.123 97 F CA -0.663 57.338 58.000 0.003 0.000 1.044 97 F CB 1.552 40.561 39.000 0.016 0.000 1.135 97 F HN 0.392 nan 8.300 nan 0.000 0.461 98 R N 1.151 121.756 120.500 0.176 0.000 2.040 98 R HA 0.233 4.621 4.340 0.079 0.000 0.209 98 R C -0.025 176.337 176.300 0.104 0.000 1.281 98 R CA 0.079 56.239 56.100 0.101 0.000 1.064 98 R CB 0.135 30.464 30.300 0.049 0.000 0.950 98 R HN 0.513 nan 8.270 nan 0.000 0.462 99 N N 1.439 120.198 118.700 0.098 0.000 2.328 99 N HA 0.344 5.132 4.740 0.079 0.000 0.299 99 N C -2.627 172.945 175.510 0.103 0.000 1.179 99 N CA -1.419 51.685 53.050 0.090 0.000 0.793 99 N CB 1.761 40.291 38.487 0.072 0.000 1.366 99 N HN -0.004 nan 8.380 nan 0.000 0.493 100 P HA 0.121 nan 4.420 nan 0.000 0.272 100 P C -0.574 176.802 177.300 0.126 0.000 1.223 100 P CA -0.149 63.026 63.100 0.126 0.000 0.784 100 P CB 0.845 32.631 31.700 0.143 0.000 0.923 101 V N 3.664 123.676 119.914 0.164 0.000 2.513 101 V HA 0.465 4.632 4.120 0.079 0.000 0.299 101 V C 0.634 176.841 176.094 0.188 0.000 1.035 101 V CA -0.534 61.859 62.300 0.154 0.000 0.889 101 V CB 1.390 33.326 31.823 0.188 0.000 0.988 101 V HN 0.552 nan 8.190 nan 0.000 0.440 102 R N 3.602 124.158 120.500 0.093 0.000 2.837 102 R HA 0.508 4.896 4.340 0.079 0.000 0.271 102 R C -2.942 173.313 176.300 -0.077 0.000 0.993 102 R CA -2.230 53.885 56.100 0.024 0.000 0.931 102 R CB 1.801 32.100 30.300 -0.002 0.000 1.206 102 R HN 0.360 nan 8.270 nan 0.000 0.474 103 P HA -0.073 nan 4.420 nan 0.000 0.261 103 P C 0.563 177.785 177.300 -0.129 0.000 1.173 103 P CA 1.466 64.413 63.100 -0.256 0.000 0.760 103 P CB 0.456 31.918 31.700 -0.396 0.000 0.783 104 G N 2.020 110.770 108.800 -0.085 0.000 2.259 104 G HA2 -0.166 3.842 3.960 0.079 0.000 0.217 104 G HA3 -0.166 3.842 3.960 0.079 0.000 0.217 104 G C -0.139 174.726 174.900 -0.057 0.000 1.001 104 G CA -0.390 44.672 45.100 -0.063 0.000 0.627 104 G HN 0.505 nan 8.290 nan 0.000 0.501 105 D N 0.728 121.093 120.400 -0.059 0.000 2.345 105 D HA 0.417 5.104 4.640 0.079 0.000 0.247 105 D C 0.652 176.905 176.300 -0.077 0.000 1.108 105 D CA -0.076 53.888 54.000 -0.060 0.000 0.894 105 D CB 0.906 41.678 40.800 -0.047 0.000 1.203 105 D HN 0.345 nan 8.370 nan 0.000 0.430 106 R N 1.654 122.099 120.500 -0.091 0.000 2.221 106 R HA 0.238 4.625 4.340 0.079 0.000 0.327 106 R C -0.763 175.467 176.300 -0.116 0.000 1.033 106 R CA -0.807 55.224 56.100 -0.116 0.000 0.887 106 R CB 0.424 30.596 30.300 -0.213 0.000 1.057 106 R HN 0.203 nan 8.270 nan 0.000 0.455 107 L N 5.297 126.437 121.223 -0.137 0.000 2.268 107 L HA 0.269 4.657 4.340 0.079 0.000 0.289 107 L C -1.069 175.596 176.870 -0.342 0.000 1.064 107 L CA -0.059 54.642 54.840 -0.231 0.000 0.824 107 L CB 1.001 42.872 42.059 -0.313 0.000 1.202 107 L HN 0.507 nan 8.230 nan 0.000 0.433 108 D N 5.099 125.385 120.400 -0.190 0.000 2.313 108 D HA 0.191 4.878 4.640 0.079 0.000 0.239 108 D C -0.796 175.471 176.300 -0.055 0.000 1.142 108 D CA 0.408 54.365 54.000 -0.072 0.000 0.847 108 D CB 0.480 41.333 40.800 0.089 0.000 1.082 108 D HN 0.405 nan 8.370 nan 0.000 0.480 109 Y N 0.988 121.384 120.300 0.160 0.000 2.334 109 Y HA 0.412 5.009 4.550 0.078 0.000 0.328 109 Y C 1.002 176.985 175.900 0.137 0.000 1.130 109 Y CA -0.613 57.551 58.100 0.108 0.000 1.163 109 Y CB 1.637 40.115 38.460 0.030 0.000 1.207 109 Y HN 0.269 nan 8.280 nan 0.000 0.471 113 V N 3.200 123.254 119.914 0.234 0.000 2.427 113 V HA 0.185 4.353 4.120 0.079 0.000 0.268 113 V C 1.353 177.458 176.094 0.019 0.000 1.046 113 V CA 0.203 62.550 62.300 0.078 0.000 0.970 113 V CB 0.932 32.823 31.823 0.114 0.000 1.001 113 V HN 0.913 nan 8.190 nan 0.000 0.476 114 V N 2.316 122.215 119.914 -0.025 0.000 2.949 114 V HA 0.386 4.553 4.120 0.079 0.000 0.245 114 V C 0.677 176.726 176.094 -0.076 0.000 1.086 114 V CA 0.657 62.943 62.300 -0.023 0.000 1.097 114 V CB -0.157 31.670 31.823 0.007 0.000 0.762 114 V HN 0.679 nan 8.190 nan 0.000 0.470 115 K N 0.788 121.105 120.400 -0.137 0.000 2.502 115 K HA 0.476 4.843 4.320 0.079 0.000 0.257 115 K C -1.581 174.826 176.600 -0.321 0.000 0.938 115 K CA -0.617 55.559 56.287 -0.184 0.000 0.819 115 K CB 1.992 34.407 32.500 -0.141 0.000 1.333 115 K HN 0.294 nan 8.250 nan 0.000 0.434 116 N N 2.485 120.961 118.700 -0.375 0.000 2.500 116 N HA 0.260 5.047 4.740 0.079 0.000 0.291 116 N C -1.902 173.346 175.510 -0.437 0.000 1.092 116 N CA -0.406 52.277 53.050 -0.611 0.000 0.890 116 N CB 1.596 39.621 38.487 -0.769 0.000 1.466 116 N HN 0.613 nan 8.380 nan 0.000 0.507 117 R N 3.395 123.651 120.500 -0.406 0.000 2.500 117 R HA 0.409 4.796 4.340 0.079 0.000 0.299 117 R C 0.781 176.944 176.300 -0.228 0.000 1.038 117 R CA 0.305 56.249 56.100 -0.260 0.000 0.903 117 R CB 0.525 30.719 30.300 -0.177 0.000 1.177 117 R HN 0.754 nan 8.270 nan 0.000 0.455 118 G N 4.201 112.886 108.800 -0.193 0.000 2.699 118 G HA2 -0.469 3.539 3.960 0.079 0.000 0.347 118 G HA3 -0.469 3.539 3.960 0.079 0.000 0.347 118 G C 0.093 174.907 174.900 -0.144 0.000 1.225 118 G CA 0.940 45.958 45.100 -0.136 0.000 0.973 118 G HN 0.621 nan 8.290 nan 0.000 0.551 122 I N 3.528 123.941 120.570 -0.260 0.000 2.418 122 I HA 0.466 4.684 4.170 0.079 0.000 0.287 122 I C -0.899 175.081 176.117 -0.230 0.000 1.008 122 I CA -0.773 60.439 61.300 -0.147 0.000 1.104 122 I CB 0.843 38.799 38.000 -0.074 0.000 1.264 122 I HN 0.133 nan 8.210 nan 0.000 0.438 123 F N 5.146 125.196 119.950 0.167 0.000 2.480 123 F HA 0.468 5.045 4.527 0.083 0.000 0.329 123 F C 0.334 176.200 175.800 0.109 0.000 1.091 123 F CA -0.819 57.276 58.000 0.159 0.000 0.972 123 F CB 1.468 40.580 39.000 0.186 0.000 1.150 123 F HN 0.242 nan 8.300 nan 0.000 0.467 124 K N 1.751 122.318 120.400 0.278 0.000 2.248 124 K HA 0.598 4.966 4.320 0.079 0.000 0.281 124 K C -0.357 176.358 176.600 0.191 0.000 1.054 124 K CA -0.287 56.111 56.287 0.185 0.000 0.903 124 K CB 0.932 33.512 32.500 0.133 0.000 1.077 124 K HN 0.912 nan 8.250 nan 0.000 0.474 125 G N 3.542 112.420 108.800 0.131 0.000 2.461 125 G HA2 0.391 4.398 3.960 0.079 0.000 0.323 125 G HA3 0.391 4.398 3.960 0.079 0.000 0.323 125 G C -1.256 173.669 174.900 0.041 0.000 1.229 125 G CA -0.455 44.698 45.100 0.089 0.000 0.941 125 G HN 0.606 nan 8.290 nan 0.000 0.477 126 Q N -0.316 119.512 119.800 0.047 0.000 2.389 126 Q HA 0.672 5.059 4.340 0.079 0.000 0.277 126 Q C -0.972 174.939 176.000 -0.148 0.000 1.082 126 Q CA -1.012 54.724 55.803 -0.110 0.000 0.810 126 Q CB 2.936 31.601 28.738 -0.121 0.000 1.374 126 Q HN 0.740 nan 8.270 nan 0.000 0.422 127 A N 1.862 124.470 122.820 -0.354 0.000 2.365 127 A HA 0.883 5.251 4.320 0.079 0.000 0.318 127 A C -1.485 175.799 177.584 -0.500 0.000 1.091 127 A CA -0.386 51.517 52.037 -0.223 0.000 0.763 127 A CB 0.781 19.755 19.000 -0.044 0.000 1.248 127 A HN 0.575 nan 8.150 nan 0.000 0.442 128 F N 0.540 120.479 119.950 -0.018 0.000 2.588 128 F HA 0.654 5.228 4.527 0.078 0.000 0.314 128 F C -0.238 175.532 175.800 -0.050 0.000 1.069 128 F CA -0.771 57.218 58.000 -0.018 0.000 0.931 128 F CB 2.721 41.713 39.000 -0.014 0.000 1.260 128 F HN 0.296 nan 8.300 nan 0.000 0.465 129 V N 1.529 121.544 119.914 0.170 0.000 2.488 129 V HA 0.240 4.407 4.120 0.079 0.000 0.293 129 V C -0.915 175.218 176.094 0.065 0.000 1.027 129 V CA -1.317 61.023 62.300 0.066 0.000 0.862 129 V CB 1.420 33.261 31.823 0.030 0.000 1.008 129 V HN 0.881 nan 8.190 nan 0.000 0.428 130 D N 3.929 124.341 120.400 0.020 0.000 2.701 130 D HA -0.226 4.461 4.640 0.079 0.000 0.235 130 D C 1.259 177.566 176.300 0.012 0.000 1.155 130 D CA 1.408 55.407 54.000 -0.002 0.000 0.649 130 D CB -0.958 39.837 40.800 -0.008 0.000 1.050 130 D HN 1.511 nan 8.370 nan 0.000 0.425 131 G N -0.374 108.442 108.800 0.025 0.000 2.159 131 G HA2 -0.312 3.695 3.960 0.079 0.000 0.256 131 G HA3 -0.312 3.695 3.960 0.079 0.000 0.256 131 G C 0.002 174.995 174.900 0.154 0.000 0.977 131 G CA 0.137 45.224 45.100 -0.022 0.000 0.652 131 G HN 0.439 nan 8.290 nan 0.000 0.531 132 N N 0.227 119.071 118.700 0.241 0.000 2.424 132 N HA 0.452 5.239 4.740 0.079 0.000 0.271 132 N C 0.046 175.737 175.510 0.302 0.000 0.985 132 N CA -0.590 52.607 53.050 0.245 0.000 0.921 132 N CB 1.783 40.343 38.487 0.123 0.000 1.149 132 N HN 0.239 nan 8.380 nan 0.000 0.492 133 L N 3.395 124.766 121.223 0.247 0.000 2.559 133 L HA -0.053 4.334 4.340 0.079 0.000 0.274 133 L C 1.162 177.975 176.870 -0.096 0.000 1.205 133 L CA 0.529 55.275 54.840 -0.156 0.000 0.907 133 L CB 0.514 42.516 42.059 -0.094 0.000 1.153 133 L HN 0.493 nan 8.230 nan 0.000 0.490 134 V N 1.901 121.722 119.914 -0.154 0.000 3.572 134 V HA 0.760 4.927 4.120 0.079 0.000 0.260 134 V C 0.515 176.626 176.094 0.029 0.000 1.324 134 V CA 0.507 62.797 62.300 -0.015 0.000 1.068 134 V CB -0.307 31.534 31.823 0.030 0.000 0.837 134 V HN 0.921 nan 8.190 nan 0.000 0.450 135 A N 0.852 123.637 122.820 -0.059 0.000 2.612 135 A HA 0.842 5.209 4.320 0.079 0.000 0.293 135 A C -1.085 176.419 177.584 -0.133 0.000 1.075 135 A CA -0.101 51.924 52.037 -0.021 0.000 0.680 135 A CB 1.650 20.758 19.000 0.180 0.000 1.279 135 A HN 0.722 nan 8.150 nan 0.000 0.411 136 E N -0.195 119.913 120.200 -0.155 0.000 2.390 136 E HA 0.794 5.192 4.350 0.079 0.000 0.280 136 E C -0.783 175.737 176.600 -0.132 0.000 0.992 136 E CA -0.638 55.687 56.400 -0.125 0.000 0.790 136 E CB 1.900 31.536 29.700 -0.107 0.000 1.248 136 E HN 2.056 nan 8.360 nan 0.000 0.447 137 A N 1.195 123.975 122.820 -0.067 0.000 2.566 137 A HA 0.508 4.875 4.320 0.079 0.000 0.290 137 A C -1.698 175.898 177.584 0.020 0.000 1.071 137 A CA -0.768 51.239 52.037 -0.050 0.000 0.658 137 A CB 1.886 20.844 19.000 -0.070 0.000 1.285 137 A HN 0.653 nan 8.150 nan 0.000 0.427 138 E N 1.169 121.392 120.200 0.038 0.000 2.133 138 E HA 0.530 4.928 4.350 0.079 0.000 0.274 138 E C -1.336 175.346 176.600 0.137 0.000 0.930 138 E CA -0.517 55.940 56.400 0.095 0.000 0.770 138 E CB 0.734 30.474 29.700 0.066 0.000 1.104 138 E HN 0.504 nan 8.360 nan 0.000 0.403 139 L N 4.277 125.650 121.223 0.251 0.000 2.307 139 L HA 0.438 4.826 4.340 0.079 0.000 0.284 139 L C 0.037 177.164 176.870 0.429 0.000 1.023 139 L CA -0.509 54.547 54.840 0.359 0.000 0.810 139 L CB 1.449 43.774 42.059 0.444 0.000 1.231 139 L HN 0.504 nan 8.230 nan 0.000 0.423 140 K N 2.113 122.698 120.400 0.307 0.000 2.206 140 K HA 0.768 5.135 4.320 0.079 0.000 0.264 140 K C -0.852 175.770 176.600 0.036 0.000 0.967 140 K CA -0.270 56.113 56.287 0.161 0.000 0.844 140 K CB 2.128 34.672 32.500 0.074 0.000 1.099 140 K HN 0.808 nan 8.250 nan 0.000 0.441 144 V N 2.503 122.418 119.914 0.002 0.000 3.126 144 V HA 0.549 4.717 4.120 0.079 0.000 0.314 144 V C 0.037 176.136 176.094 0.009 0.000 1.138 144 V CA -0.920 61.381 62.300 0.003 0.000 1.034 144 V CB 1.917 33.730 31.823 -0.017 0.000 1.075 144 V HN 0.580 nan 8.190 nan 0.000 0.442 145 D N 0.000 120.403 120.400 0.005 0.000 6.856 145 D HA 0.000 4.687 4.640 0.079 0.000 0.175 145 D CA 0.000 54.008 54.000 0.014 0.000 0.868 145 D CB 0.000 40.801 40.800 0.002 0.000 0.688 145 D HN 0.000 nan 8.370 nan 0.000 0.683