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 1jb4_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPIWEQIGSS FINHYYQLFD NDRTQLGAIY IDASCLTWEG QQFQGKAAIV DATA SEQUENCE EKLSSLPFQK IQHSITAQDH QPTPDSCIIS MVVGQLKADE DPIMGFHQEF DATA SEQUENCE LLKNINDAWV CTNDMFRLAL HNF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.407 176.600 -0.321 0.000 0.988 4 K CA 0.000 56.170 56.287 -0.195 0.000 0.838 4 K CB 0.000 32.413 32.500 -0.145 0.000 1.064 5 P HA 0.005 nan 4.420 nan 0.000 0.266 5 P C 0.870 177.658 177.300 -0.853 0.000 1.195 5 P CA 0.019 62.576 63.100 -0.905 0.000 0.768 5 P CB 0.370 31.103 31.700 -1.611 0.000 0.838 6 I N 2.042 122.215 120.570 -0.662 0.000 2.248 6 I HA -0.193 3.978 4.170 0.000 0.000 0.248 6 I C 1.663 177.593 176.117 -0.312 0.000 1.107 6 I CA 1.564 62.650 61.300 -0.357 0.000 1.373 6 I CB -0.971 36.946 38.000 -0.138 0.000 1.055 6 I HN 0.593 nan 8.210 nan 0.000 0.418 7 W N 0.899 122.135 121.300 -0.107 0.000 2.388 7 W HA -0.115 4.545 4.660 0.000 0.000 0.294 7 W C 2.150 178.539 176.519 -0.216 0.000 1.212 7 W CA 1.090 58.340 57.345 -0.158 0.000 1.271 7 W CB -1.308 28.114 29.460 -0.064 0.000 1.126 7 W HN 0.137 nan 8.180 nan 0.000 0.535 8 E N 0.723 120.675 120.200 -0.413 0.000 2.047 8 E HA -0.260 4.090 4.350 0.000 0.000 0.191 8 E C 2.241 178.609 176.600 -0.386 0.000 0.987 8 E CA 1.856 58.089 56.400 -0.279 0.000 0.799 8 E CB -0.296 29.265 29.700 -0.233 0.000 0.752 8 E HN 0.495 nan 8.360 nan 0.000 0.449 9 Q N 0.261 119.854 119.800 -0.344 0.000 2.061 9 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 9 Q C 2.370 178.192 176.000 -0.296 0.000 0.984 9 Q CA 1.717 57.356 55.803 -0.272 0.000 0.846 9 Q CB -0.169 28.433 28.738 -0.227 0.000 0.902 9 Q HN 0.407 nan 8.270 nan 0.000 0.421 10 I N 0.409 120.768 120.570 -0.352 0.000 2.179 10 I HA -0.204 3.966 4.170 0.000 0.000 0.242 10 I C 2.404 178.259 176.117 -0.437 0.000 1.088 10 I CA 1.196 62.229 61.300 -0.444 0.000 1.357 10 I CB -0.739 36.838 38.000 -0.705 0.000 1.051 10 I HN 0.306 nan 8.210 nan 0.000 0.409 11 G N 0.473 108.964 108.800 -0.514 0.000 2.446 11 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 11 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 11 G C 1.738 176.310 174.900 -0.546 0.000 1.168 11 G CA 1.103 45.865 45.100 -0.563 0.000 0.771 11 G HN 0.432 nan 8.290 nan 0.000 0.551 12 S N 0.729 116.009 115.700 -0.701 0.000 2.370 12 S HA -0.183 4.287 4.470 0.000 0.000 0.226 12 S C 2.493 177.034 174.600 -0.099 0.000 1.033 12 S CA 1.555 59.610 58.200 -0.242 0.000 1.011 12 S CB -0.480 62.626 63.200 -0.156 0.000 0.852 12 S HN 0.466 nan 8.310 nan 0.000 0.457 13 S N 1.018 116.636 115.700 -0.136 0.000 2.356 13 S HA -0.107 4.363 4.470 0.000 0.000 0.223 13 S C 1.599 176.178 174.600 -0.034 0.000 1.032 13 S CA 1.043 59.197 58.200 -0.078 0.000 1.005 13 S CB -0.600 62.536 63.200 -0.107 0.000 0.867 13 S HN 0.484 nan 8.310 nan 0.000 0.449 14 F N 2.090 121.938 119.950 -0.171 0.000 2.095 14 F HA -0.075 4.452 4.527 0.000 0.000 0.298 14 F C 1.961 177.660 175.800 -0.168 0.000 1.104 14 F CA 1.568 59.489 58.000 -0.133 0.000 1.232 14 F CB -0.286 38.592 39.000 -0.203 0.000 0.987 14 F HN 0.200 nan 8.300 nan 0.000 0.475 15 I N 1.032 121.593 120.570 -0.014 0.000 2.151 15 I HA -0.354 3.816 4.170 0.000 0.000 0.243 15 I C 2.090 178.165 176.117 -0.071 0.000 1.080 15 I CA 1.427 62.623 61.300 -0.173 0.000 1.339 15 I CB -1.657 36.362 38.000 0.032 0.000 1.039 15 I HN 0.296 nan 8.210 nan 0.000 0.409 16 N N 0.050 118.772 118.700 0.036 0.000 2.069 16 N HA -0.249 4.491 4.740 0.000 0.000 0.191 16 N C 1.959 177.514 175.510 0.075 0.000 1.031 16 N CA 1.620 54.731 53.050 0.102 0.000 0.852 16 N CB -0.721 37.810 38.487 0.074 0.000 1.018 16 N HN 0.468 nan 8.380 nan 0.000 0.423 17 H N 0.274 119.265 119.070 -0.131 0.000 2.321 17 H HA -0.139 4.417 4.556 0.000 0.000 0.300 17 H C 2.035 177.249 175.328 -0.190 0.000 1.087 17 H CA 1.691 57.633 56.048 -0.177 0.000 1.319 17 H CB -0.665 28.932 29.762 -0.275 0.000 1.379 17 H HN 0.289 nan 8.280 nan 0.000 0.501 18 Y N -0.060 119.914 120.300 -0.543 0.000 2.081 18 Y HA -0.348 4.202 4.550 0.000 0.000 0.280 18 Y C 2.006 177.783 175.900 -0.206 0.000 1.163 18 Y CA 2.274 60.050 58.100 -0.540 0.000 1.135 18 Y CB -0.778 37.270 38.460 -0.686 0.000 0.970 18 Y HN 0.331 nan 8.280 nan 0.000 0.498 19 Y N -0.221 120.195 120.300 0.193 0.000 2.352 19 Y HA -0.243 4.307 4.550 0.000 0.000 0.292 19 Y C 2.822 178.795 175.900 0.121 0.000 1.136 19 Y CA 1.009 59.243 58.100 0.224 0.000 1.227 19 Y CB -0.235 38.380 38.460 0.257 0.000 0.991 19 Y HN 0.261 nan 8.280 nan 0.000 0.545 20 Q N 0.208 120.098 119.800 0.150 0.000 2.046 20 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 20 Q C 2.025 178.020 176.000 -0.009 0.000 0.975 20 Q CA 1.320 57.165 55.803 0.071 0.000 0.836 20 Q CB -0.117 28.649 28.738 0.047 0.000 0.896 20 Q HN 0.411 nan 8.270 nan 0.000 0.428 21 L N -0.053 121.078 121.223 -0.153 0.000 2.056 21 L HA -0.121 4.219 4.340 0.000 0.000 0.207 21 L C 2.139 178.937 176.870 -0.120 0.000 1.078 21 L CA 1.575 56.290 54.840 -0.208 0.000 0.749 21 L CB -0.969 40.848 42.059 -0.403 0.000 0.901 21 L HN 0.257 nan 8.230 nan 0.000 0.433 22 F N 0.377 120.189 119.950 -0.230 0.000 2.171 22 F HA -0.256 4.271 4.527 0.000 0.000 0.300 22 F C 1.799 177.540 175.800 -0.098 0.000 1.090 22 F CA 1.410 59.316 58.000 -0.156 0.000 1.293 22 F CB 0.093 39.071 39.000 -0.036 0.000 1.013 22 F HN 0.190 nan 8.300 nan 0.000 0.486 23 D N -0.735 119.794 120.400 0.214 0.000 2.340 23 D HA -0.021 4.619 4.640 0.000 0.000 0.220 23 D C 1.132 177.451 176.300 0.032 0.000 1.039 23 D CA 0.402 54.454 54.000 0.086 0.000 0.866 23 D CB -0.110 40.721 40.800 0.052 0.000 0.913 23 D HN 0.342 nan 8.370 nan 0.000 0.523 24 N N -0.331 118.374 118.700 0.009 0.000 2.663 24 N HA -0.025 4.715 4.740 0.000 0.000 0.250 24 N C -0.429 175.059 175.510 -0.036 0.000 1.043 24 N CA 0.286 53.330 53.050 -0.012 0.000 0.929 24 N CB 1.228 39.709 38.487 -0.010 0.000 1.665 24 N HN -0.040 nan 8.380 nan 0.000 0.484 25 D N 0.812 121.172 120.400 -0.067 0.000 2.527 25 D HA 0.112 4.752 4.640 0.000 0.000 0.242 25 D C 0.682 176.890 176.300 -0.153 0.000 1.285 25 D CA -0.236 53.709 54.000 -0.092 0.000 0.886 25 D CB 0.514 41.271 40.800 -0.072 0.000 1.402 25 D HN 0.093 nan 8.370 nan 0.000 0.528 26 R N 0.626 120.994 120.500 -0.221 0.000 2.355 26 R HA -0.102 4.238 4.340 0.000 0.000 0.219 26 R C 1.014 177.139 176.300 -0.291 0.000 1.107 26 R CA 1.476 57.353 56.100 -0.372 0.000 1.021 26 R CB -1.000 28.907 30.300 -0.655 0.000 0.852 26 R HN 0.285 nan 8.270 nan 0.000 0.475 27 T N -2.428 112.008 114.554 -0.196 0.000 3.118 27 T HA -0.013 4.337 4.350 0.000 0.000 0.260 27 T C 1.493 176.127 174.700 -0.109 0.000 1.139 27 T CA 0.501 62.513 62.100 -0.148 0.000 1.085 27 T CB 0.135 68.936 68.868 -0.112 0.000 0.934 27 T HN 0.388 nan 8.240 nan 0.000 0.518 28 Q N -0.018 119.711 119.800 -0.118 0.000 2.360 28 Q HA 0.369 4.710 4.340 0.000 0.000 0.202 28 Q C 1.747 177.696 176.000 -0.086 0.000 0.915 28 Q CA -0.024 55.727 55.803 -0.086 0.000 0.943 28 Q CB -0.164 28.522 28.738 -0.086 0.000 1.064 28 Q HN 0.501 nan 8.270 nan 0.000 0.511 29 L N -0.185 120.973 121.223 -0.109 0.000 2.456 29 L HA -0.070 4.270 4.340 0.000 0.000 0.224 29 L C 2.093 179.029 176.870 0.110 0.000 1.148 29 L CA 0.589 55.393 54.840 -0.059 0.000 0.825 29 L CB -0.373 41.658 42.059 -0.046 0.000 0.937 29 L HN 0.334 nan 8.230 nan 0.000 0.450 30 G N -0.218 108.638 108.800 0.094 0.000 2.462 30 G HA2 -0.256 3.705 3.960 0.000 0.000 0.220 30 G HA3 -0.256 3.705 3.960 0.000 0.000 0.220 30 G C 1.722 176.705 174.900 0.139 0.000 1.121 30 G CA 0.752 45.939 45.100 0.146 0.000 0.758 30 G HN 0.485 nan 8.290 nan 0.000 0.559 31 A N 0.844 123.713 122.820 0.082 0.000 2.067 31 A HA 0.121 4.441 4.320 0.000 0.000 0.219 31 A C 2.089 179.738 177.584 0.108 0.000 1.158 31 A CA 1.411 53.499 52.037 0.086 0.000 0.661 31 A CB -0.227 18.817 19.000 0.074 0.000 0.801 31 A HN 0.715 nan 8.150 nan 0.000 0.452 32 I N -5.161 115.450 120.570 0.068 0.000 3.956 32 I HA 0.348 4.518 4.170 0.000 0.000 0.333 32 I C -0.114 176.029 176.117 0.043 0.000 1.302 32 I CA -0.483 60.870 61.300 0.088 0.000 1.122 32 I CB -0.574 37.445 38.000 0.031 0.000 1.013 32 I HN 0.150 nan 8.210 nan 0.000 0.405 33 Y N 1.672 122.102 120.300 0.218 0.000 2.524 33 Y HA 0.742 5.292 4.550 0.000 0.000 0.344 33 Y C 0.291 176.267 175.900 0.127 0.000 1.012 33 Y CA -1.324 56.888 58.100 0.187 0.000 1.068 33 Y CB 1.898 40.455 38.460 0.162 0.000 1.249 33 Y HN 0.006 nan 8.280 nan 0.000 0.468 34 I N -2.514 118.234 120.570 0.297 0.000 3.264 34 I HA 0.532 4.702 4.170 0.000 0.000 0.309 34 I C 0.005 176.206 176.117 0.139 0.000 1.099 34 I CA -0.896 60.508 61.300 0.174 0.000 0.989 34 I CB 1.519 39.595 38.000 0.126 0.000 1.250 34 I HN 0.397 nan 8.210 nan 0.000 0.478 35 D N 1.437 121.893 120.400 0.093 0.000 2.219 35 D HA -0.043 4.597 4.640 0.000 0.000 0.205 35 D C 1.809 178.149 176.300 0.067 0.000 0.970 35 D CA 1.684 55.725 54.000 0.068 0.000 0.851 35 D CB 0.090 40.919 40.800 0.049 0.000 0.943 35 D HN 0.674 nan 8.370 nan 0.000 0.488 36 A N 0.070 122.935 122.820 0.075 0.000 2.251 36 A HA 0.125 4.446 4.320 0.000 0.000 0.209 36 A C 1.094 178.733 177.584 0.091 0.000 1.187 36 A CA -0.071 52.008 52.037 0.070 0.000 0.823 36 A CB 0.074 19.109 19.000 0.059 0.000 0.846 36 A HN -0.021 nan 8.150 nan 0.000 0.486 37 S N -0.350 115.423 115.700 0.121 0.000 2.572 37 S HA 0.304 4.774 4.470 0.000 0.000 0.279 37 S C -0.033 174.635 174.600 0.113 0.000 1.341 37 S CA -0.069 58.228 58.200 0.160 0.000 1.043 37 S CB 0.369 63.728 63.200 0.265 0.000 0.887 37 S HN 0.467 nan 8.310 nan 0.000 0.516 38 C N 3.635 123.015 119.300 0.134 0.000 2.507 38 C HA 0.683 5.143 4.460 0.000 0.000 0.319 38 C C -0.232 174.853 174.990 0.158 0.000 1.208 38 C CA -0.858 58.233 59.018 0.122 0.000 1.619 38 C CB 0.543 28.347 27.740 0.106 0.000 2.230 38 C HN 0.768 nan 8.230 nan 0.000 0.492 39 L N 2.375 123.711 121.223 0.188 0.000 2.410 39 L HA 0.607 4.947 4.340 0.000 0.000 0.270 39 L C -0.868 176.222 176.870 0.366 0.000 0.983 39 L CA 0.277 55.282 54.840 0.275 0.000 0.822 39 L CB 2.158 44.355 42.059 0.231 0.000 1.285 39 L HN 0.772 nan 8.230 nan 0.000 0.409 40 T N 4.102 118.866 114.554 0.350 0.000 2.815 40 T HA 0.303 4.653 4.350 0.000 0.000 0.289 40 T C -1.188 173.790 174.700 0.464 0.000 1.000 40 T CA -0.244 62.051 62.100 0.325 0.000 0.958 40 T CB 0.884 69.859 68.868 0.177 0.000 0.944 40 T HN 0.508 nan 8.240 nan 0.000 0.442 41 W N 3.826 125.347 121.300 0.368 0.000 2.424 41 W HA 0.258 4.919 4.660 0.000 0.000 0.318 41 W C -0.335 176.397 176.519 0.354 0.000 1.016 41 W CA -0.646 56.948 57.345 0.415 0.000 1.268 41 W CB 0.635 30.326 29.460 0.385 0.000 1.297 41 W HN 0.714 nan 8.180 nan 0.000 0.428 42 E N 3.226 123.540 120.200 0.190 0.000 2.440 42 E HA -0.226 4.124 4.350 0.000 0.000 0.246 42 E C 1.020 177.720 176.600 0.166 0.000 1.165 42 E CA 1.748 58.236 56.400 0.147 0.000 0.726 42 E CB -1.359 28.477 29.700 0.228 0.000 1.271 42 E HN 1.054 nan 8.360 nan 0.000 0.397 43 G N -0.457 108.429 108.800 0.142 0.000 2.199 43 G HA2 -0.353 3.607 3.960 0.000 0.000 0.254 43 G HA3 -0.353 3.607 3.960 0.000 0.000 0.254 43 G C 0.181 175.131 174.900 0.083 0.000 0.982 43 G CA 0.645 45.802 45.100 0.095 0.000 0.632 43 G HN 0.355 nan 8.290 nan 0.000 0.529 44 Q N 0.385 120.271 119.800 0.143 0.000 2.230 44 Q HA 0.666 5.006 4.340 0.000 0.000 0.253 44 Q C 0.075 175.964 176.000 -0.186 0.000 0.919 44 Q CA -0.219 55.569 55.803 -0.024 0.000 0.908 44 Q CB 1.231 30.010 28.738 0.068 0.000 1.245 44 Q HN 0.535 nan 8.270 nan 0.000 0.437 45 Q N 1.529 121.055 119.800 -0.457 0.000 2.235 45 Q HA 0.634 4.974 4.340 0.000 0.000 0.256 45 Q C -1.225 174.299 176.000 -0.793 0.000 0.951 45 Q CA -0.313 55.255 55.803 -0.392 0.000 0.890 45 Q CB 1.231 29.860 28.738 -0.181 0.000 1.279 45 Q HN 0.471 nan 8.270 nan 0.000 0.444 46 F N 0.488 120.462 119.950 0.040 0.000 2.604 46 F HA 0.287 4.814 4.527 0.000 0.000 0.316 46 F C -0.464 175.331 175.800 -0.008 0.000 1.136 46 F CA -0.808 57.194 58.000 0.003 0.000 0.989 46 F CB 1.972 40.959 39.000 -0.022 0.000 1.258 46 F HN 0.371 nan 8.300 nan 0.000 0.451 47 Q N 1.826 121.712 119.800 0.144 0.000 2.365 47 Q HA 0.726 5.066 4.340 0.000 0.000 0.269 47 Q C -0.197 175.836 176.000 0.056 0.000 1.061 47 Q CA -0.430 55.423 55.803 0.083 0.000 0.816 47 Q CB 2.395 31.166 28.738 0.055 0.000 1.325 47 Q HN 1.161 nan 8.270 nan 0.000 0.446 48 G N 2.658 111.480 108.800 0.037 0.000 2.777 48 G HA2 -0.247 3.713 3.960 0.000 0.000 0.686 48 G HA3 -0.247 3.713 3.960 0.000 0.000 0.686 48 G C 0.017 174.907 174.900 -0.017 0.000 1.177 48 G CA 0.002 45.117 45.100 0.025 0.000 0.775 48 G HN 0.840 nan 8.290 nan 0.000 0.613 49 K N 1.083 121.492 120.400 0.016 0.000 2.052 49 K HA -0.143 4.177 4.320 0.000 0.000 0.215 49 K C 2.907 179.486 176.600 -0.036 0.000 1.053 49 K CA 3.009 59.307 56.287 0.017 0.000 0.934 49 K CB -0.379 32.175 32.500 0.090 0.000 0.717 49 K HN 1.341 nan 8.250 nan 0.000 0.450 50 A N 0.720 123.529 122.820 -0.018 0.000 1.877 50 A HA -0.112 4.209 4.320 0.000 0.000 0.216 50 A C 2.378 179.922 177.584 -0.066 0.000 1.186 50 A CA 2.132 54.148 52.037 -0.035 0.000 0.620 50 A CB -0.985 18.006 19.000 -0.016 0.000 0.822 50 A HN 0.572 nan 8.150 nan 0.000 0.443 51 A N -0.257 122.535 122.820 -0.048 0.000 1.898 51 A HA -0.038 4.282 4.320 0.000 0.000 0.216 51 A C 2.143 179.629 177.584 -0.163 0.000 1.181 51 A CA 1.439 53.451 52.037 -0.043 0.000 0.620 51 A CB -0.571 18.467 19.000 0.064 0.000 0.819 51 A HN 0.500 nan 8.150 nan 0.000 0.442 52 I N -0.481 119.968 120.570 -0.202 0.000 2.142 52 I HA -0.216 3.955 4.170 0.000 0.000 0.240 52 I C 2.335 178.222 176.117 -0.383 0.000 1.078 52 I CA 1.282 62.361 61.300 -0.369 0.000 1.343 52 I CB -0.386 37.291 38.000 -0.537 0.000 1.046 52 I HN 0.144 nan 8.210 nan 0.000 0.405 53 V N 1.277 121.031 119.914 -0.265 0.000 2.490 53 V HA -0.286 3.834 4.120 0.000 0.000 0.250 53 V C 2.498 178.443 176.094 -0.249 0.000 1.061 53 V CA 2.214 64.388 62.300 -0.211 0.000 1.064 53 V CB -0.801 30.958 31.823 -0.106 0.000 0.670 53 V HN 0.581 nan 8.190 nan 0.000 0.461 54 E N 0.883 120.945 120.200 -0.230 0.000 2.047 54 E HA -0.314 4.036 4.350 0.000 0.000 0.191 54 E C 2.191 178.603 176.600 -0.313 0.000 0.987 54 E CA 1.701 57.970 56.400 -0.218 0.000 0.799 54 E CB -0.231 29.379 29.700 -0.149 0.000 0.752 54 E HN 0.452 nan 8.360 nan 0.000 0.449 55 K N 1.142 121.267 120.400 -0.457 0.000 2.009 55 K HA -0.121 4.200 4.320 0.000 0.000 0.210 55 K C 2.182 178.402 176.600 -0.633 0.000 1.049 55 K CA 1.819 57.706 56.287 -0.667 0.000 0.929 55 K CB -0.571 31.153 32.500 -1.293 0.000 0.714 55 K HN 0.308 nan 8.250 nan 0.000 0.440 56 L N 0.265 121.110 121.223 -0.630 0.000 2.046 56 L HA -0.132 4.208 4.340 0.000 0.000 0.208 56 L C 2.333 178.905 176.870 -0.496 0.000 1.077 56 L CA 1.451 55.899 54.840 -0.653 0.000 0.747 56 L CB -0.524 41.140 42.059 -0.659 0.000 0.896 56 L HN 0.149 nan 8.230 nan 0.000 0.432 57 S N -0.232 115.233 115.700 -0.392 0.000 2.423 57 S HA -0.137 4.333 4.470 0.000 0.000 0.231 57 S C 2.117 176.569 174.600 -0.247 0.000 1.014 57 S CA 1.399 59.425 58.200 -0.290 0.000 0.965 57 S CB -0.199 62.864 63.200 -0.227 0.000 0.785 57 S HN 0.618 nan 8.310 nan 0.000 0.495 58 S N 1.106 116.643 115.700 -0.271 0.000 2.515 58 S HA 0.128 4.598 4.470 0.000 0.000 0.231 58 S C 0.564 175.008 174.600 -0.260 0.000 0.987 58 S CA -0.072 57.989 58.200 -0.231 0.000 0.936 58 S CB -0.702 62.370 63.200 -0.213 0.000 0.766 58 S HN 0.362 nan 8.310 nan 0.000 0.528 59 L N 3.192 124.235 121.223 -0.300 0.000 2.601 59 L HA 0.156 4.496 4.340 0.000 0.000 0.277 59 L C -1.738 174.839 176.870 -0.488 0.000 1.219 59 L CA -1.164 53.460 54.840 -0.361 0.000 0.915 59 L CB -0.032 41.953 42.059 -0.124 0.000 1.160 59 L HN 0.151 nan 8.230 nan 0.000 0.494 60 P HA 0.100 nan 4.420 nan 0.000 0.225 60 P C -0.894 176.024 177.300 -0.636 0.000 1.768 60 P CA 0.327 63.079 63.100 -0.580 0.000 0.943 60 P CB -0.485 30.955 31.700 -0.432 0.000 1.936 61 F N -0.357 119.591 119.950 -0.005 0.000 2.563 61 F HA 0.375 4.903 4.527 0.000 0.000 0.316 61 F C 1.610 177.402 175.800 -0.013 0.000 1.076 61 F CA -0.923 57.080 58.000 0.005 0.000 0.921 61 F CB 2.128 41.144 39.000 0.026 0.000 1.209 61 F HN -0.111 nan 8.300 nan 0.000 0.462 62 Q N 1.730 121.646 119.800 0.194 0.000 2.141 62 Q HA 0.107 4.448 4.340 0.000 0.000 0.194 62 Q C 0.024 176.073 176.000 0.081 0.000 0.975 62 Q CA 1.177 57.035 55.803 0.092 0.000 0.834 62 Q CB 0.237 29.012 28.738 0.062 0.000 0.916 62 Q HN 0.417 nan 8.270 nan 0.000 0.484 63 K N 0.754 121.197 120.400 0.072 0.000 2.240 63 K HA 0.478 4.799 4.320 0.000 0.000 0.271 63 K C -1.383 175.209 176.600 -0.013 0.000 1.018 63 K CA -0.161 56.141 56.287 0.025 0.000 0.874 63 K CB 0.625 33.130 32.500 0.009 0.000 1.098 63 K HN 0.279 nan 8.250 nan 0.000 0.458 64 I N 3.458 124.006 120.570 -0.037 0.000 2.509 64 I HA 0.349 4.520 4.170 0.000 0.000 0.293 64 I C -0.892 175.118 176.117 -0.177 0.000 1.020 64 I CA -1.037 60.178 61.300 -0.141 0.000 1.088 64 I CB 2.137 40.090 38.000 -0.079 0.000 1.267 64 I HN 0.535 nan 8.210 nan 0.000 0.430 65 Q N 4.797 124.450 119.800 -0.245 0.000 2.275 65 Q HA 0.401 4.741 4.340 0.000 0.000 0.266 65 Q C -1.585 174.297 176.000 -0.197 0.000 1.002 65 Q CA -0.444 55.250 55.803 -0.182 0.000 0.761 65 Q CB 1.222 29.912 28.738 -0.081 0.000 1.255 65 Q HN 0.600 nan 8.270 nan 0.000 0.446 66 H N 0.853 119.851 119.070 -0.120 0.000 2.487 66 H HA 0.665 5.221 4.556 0.000 0.000 0.333 66 H C -0.593 174.685 175.328 -0.084 0.000 1.114 66 H CA -0.365 55.566 56.048 -0.195 0.000 1.310 66 H CB 1.499 30.969 29.762 -0.487 0.000 1.462 66 H HN 0.618 nan 8.280 nan 0.000 0.516 67 S N 3.615 119.392 115.700 0.128 0.000 2.756 67 S HA 0.371 4.841 4.470 0.000 0.000 0.303 67 S C -0.539 174.090 174.600 0.048 0.000 1.135 67 S CA -0.903 57.338 58.200 0.068 0.000 1.066 67 S CB 0.250 63.476 63.200 0.045 0.000 1.008 67 S HN 0.472 nan 8.310 nan 0.000 0.482 68 I N 4.003 124.589 120.570 0.028 0.000 2.452 68 I HA 0.156 4.327 4.170 0.000 0.000 0.287 68 I C 1.844 177.940 176.117 -0.035 0.000 1.079 68 I CA -0.362 60.937 61.300 -0.002 0.000 1.387 68 I CB 1.263 39.311 38.000 0.080 0.000 1.404 68 I HN 0.948 nan 8.210 nan 0.000 0.522 69 T N 2.354 116.844 114.554 -0.106 0.000 3.031 69 T HA 0.376 4.726 4.350 0.000 0.000 0.254 69 T C 0.540 175.199 174.700 -0.069 0.000 1.060 69 T CA 0.278 62.323 62.100 -0.092 0.000 1.135 69 T CB 0.384 69.170 68.868 -0.136 0.000 0.896 69 T HN 0.677 nan 8.240 nan 0.000 0.472 70 A N 1.075 123.849 122.820 -0.077 0.000 2.594 70 A HA 0.660 4.980 4.320 0.000 0.000 0.296 70 A C -1.705 175.865 177.584 -0.022 0.000 1.061 70 A CA -1.213 50.799 52.037 -0.042 0.000 0.689 70 A CB 1.377 20.343 19.000 -0.056 0.000 1.280 70 A HN 0.557 nan 8.150 nan 0.000 0.406 71 Q N 1.307 121.110 119.800 0.004 0.000 2.315 71 Q HA 0.710 5.050 4.340 0.000 0.000 0.273 71 Q C -1.893 174.042 176.000 -0.108 0.000 1.053 71 Q CA -0.876 54.912 55.803 -0.025 0.000 0.817 71 Q CB 2.685 31.485 28.738 0.103 0.000 1.326 71 Q HN 0.545 nan 8.270 nan 0.000 0.423 72 D N 1.614 121.846 120.400 -0.280 0.000 2.575 72 D HA 0.477 5.117 4.640 0.000 0.000 0.236 72 D C -0.880 175.113 176.300 -0.512 0.000 1.075 72 D CA -0.424 53.439 54.000 -0.230 0.000 0.860 72 D CB 1.727 42.478 40.800 -0.082 0.000 1.475 72 D HN 0.500 nan 8.370 nan 0.000 0.474 73 H N 0.756 119.909 119.070 0.138 0.000 2.806 73 H HA 0.411 4.967 4.556 0.000 0.000 0.367 73 H C -0.611 174.838 175.328 0.202 0.000 1.136 73 H CA -0.485 55.669 56.048 0.176 0.000 1.178 73 H CB 2.446 32.342 29.762 0.223 0.000 1.718 73 H HN 0.292 nan 8.280 nan 0.000 0.540 74 Q N 1.850 121.708 119.800 0.096 0.000 2.416 74 Q HA 0.361 4.701 4.340 0.000 0.000 0.281 74 Q C -2.827 172.902 176.000 -0.451 0.000 1.067 74 Q CA -1.978 53.622 55.803 -0.338 0.000 0.809 74 Q CB 3.830 32.431 28.738 -0.230 0.000 1.418 74 Q HN 0.365 nan 8.270 nan 0.000 0.411 75 P HA 0.125 nan 4.420 nan 0.000 0.284 75 P C -0.869 176.271 177.300 -0.267 0.000 1.258 75 P CA -0.251 62.585 63.100 -0.440 0.000 0.824 75 P CB 1.442 32.777 31.700 -0.608 0.000 1.038 76 T N -2.116 112.375 114.554 -0.105 0.000 2.950 76 T HA 0.465 4.816 4.350 0.000 0.000 0.288 76 T C -1.975 172.700 174.700 -0.041 0.000 1.035 76 T CA -2.166 59.894 62.100 -0.068 0.000 1.028 76 T CB 0.784 69.641 68.868 -0.018 0.000 1.109 76 T HN 0.073 nan 8.240 nan 0.000 0.514 77 P HA -0.004 nan 4.420 nan 0.000 0.219 77 P C 0.546 177.847 177.300 0.001 0.000 1.146 77 P CA 0.872 63.960 63.100 -0.020 0.000 0.808 77 P CB 0.055 31.742 31.700 -0.020 0.000 0.779 78 D N -1.402 119.003 120.400 0.009 0.000 2.336 78 D HA 0.095 4.735 4.640 0.000 0.000 0.228 78 D C 0.147 176.468 176.300 0.035 0.000 1.120 78 D CA 0.205 54.215 54.000 0.017 0.000 0.839 78 D CB -0.145 40.663 40.800 0.013 0.000 0.932 78 D HN -0.053 nan 8.370 nan 0.000 0.509 79 S N -0.642 115.091 115.700 0.055 0.000 3.490 79 S HA -0.173 4.297 4.470 0.000 0.000 0.301 79 S C 0.574 175.286 174.600 0.187 0.000 1.233 79 S CA 0.207 58.474 58.200 0.112 0.000 0.914 79 S CB -2.126 61.128 63.200 0.089 0.000 1.047 79 S HN 0.431 nan 8.310 nan 0.000 0.602 80 C N 0.898 120.285 119.300 0.147 0.000 2.347 80 C HA 0.792 5.253 4.460 0.000 0.000 0.366 80 C C 0.507 175.614 174.990 0.195 0.000 1.241 80 C CA -0.646 58.497 59.018 0.208 0.000 2.360 80 C CB 0.353 28.162 27.740 0.115 0.000 2.290 80 C HN 0.508 nan 8.230 nan 0.000 0.587 81 I N 1.691 122.380 120.570 0.198 0.000 2.436 81 I HA 0.492 4.662 4.170 0.000 0.000 0.289 81 I C -0.162 176.000 176.117 0.075 0.000 1.010 81 I CA -0.309 61.045 61.300 0.091 0.000 1.098 81 I CB 1.154 39.145 38.000 -0.015 0.000 1.266 81 I HN 0.510 nan 8.210 nan 0.000 0.434 82 I N 5.183 125.788 120.570 0.059 0.000 2.412 82 I HA 0.623 4.793 4.170 0.000 0.000 0.296 82 I C -0.551 175.621 176.117 0.092 0.000 0.987 82 I CA 0.208 61.547 61.300 0.066 0.000 1.180 82 I CB 0.920 38.936 38.000 0.027 0.000 1.340 82 I HN 0.585 nan 8.210 nan 0.000 0.455 83 S N 8.076 123.849 115.700 0.121 0.000 2.570 83 S HA 0.608 5.078 4.470 0.000 0.000 0.286 83 S C -0.817 173.833 174.600 0.082 0.000 1.099 83 S CA -0.745 57.495 58.200 0.067 0.000 0.913 83 S CB 2.029 65.333 63.200 0.173 0.000 1.085 83 S HN 0.714 nan 8.310 nan 0.000 0.480 84 M N 2.746 122.330 119.600 -0.027 0.000 2.259 84 M HA 0.670 5.150 4.480 0.000 0.000 0.304 84 M C -2.194 174.131 176.300 0.041 0.000 1.019 84 M CA -0.542 54.775 55.300 0.027 0.000 0.922 84 M CB 1.203 33.793 32.600 -0.017 0.000 1.600 84 M HN 0.472 nan 8.290 nan 0.000 0.433 85 V N 5.216 125.212 119.914 0.136 0.000 2.638 85 V HA 0.705 4.825 4.120 0.000 0.000 0.306 85 V C -0.888 175.153 176.094 -0.088 0.000 1.052 85 V CA -0.683 61.703 62.300 0.142 0.000 0.885 85 V CB 2.033 34.151 31.823 0.492 0.000 0.999 85 V HN 0.730 nan 8.190 nan 0.000 0.424 86 V N 2.939 122.685 119.914 -0.281 0.000 2.789 86 V HA 1.058 5.178 4.120 0.000 0.000 0.311 86 V C 0.445 176.090 176.094 -0.748 0.000 1.073 86 V CA 0.339 62.256 62.300 -0.638 0.000 0.921 86 V CB 1.743 33.319 31.823 -0.410 0.000 1.009 86 V HN 1.184 nan 8.190 nan 0.000 0.426 87 G N 2.608 110.716 108.800 -1.154 0.000 2.348 87 G HA2 0.439 4.400 3.960 0.000 0.000 0.296 87 G HA3 0.439 4.400 3.960 0.000 0.000 0.296 87 G C -2.143 172.452 174.900 -0.509 0.000 1.258 87 G CA -0.519 44.169 45.100 -0.687 0.000 0.868 87 G HN 0.417 nan 8.290 nan 0.000 0.488 88 Q N -0.505 119.272 119.800 -0.037 0.000 2.306 88 Q HA 0.675 5.015 4.340 0.000 0.000 0.265 88 Q C -1.346 174.856 176.000 0.336 0.000 1.022 88 Q CA -0.773 55.112 55.803 0.138 0.000 0.853 88 Q CB 2.660 31.430 28.738 0.054 0.000 1.327 88 Q HN 0.509 nan 8.270 nan 0.000 0.449 89 L N 2.272 123.668 121.223 0.288 0.000 2.356 89 L HA 0.518 4.859 4.340 0.000 0.000 0.277 89 L C -1.255 175.621 176.870 0.010 0.000 0.996 89 L CA -0.501 54.429 54.840 0.150 0.000 0.822 89 L CB 1.520 43.677 42.059 0.164 0.000 1.256 89 L HN 0.384 nan 8.230 nan 0.000 0.413 90 K N 4.296 124.644 120.400 -0.086 0.000 2.450 90 K HA 0.844 5.164 4.320 0.000 0.000 0.257 90 K C -1.484 174.991 176.600 -0.208 0.000 0.953 90 K CA -0.179 56.042 56.287 -0.109 0.000 0.844 90 K CB 1.595 34.057 32.500 -0.063 0.000 1.103 90 K HN 0.666 nan 8.250 nan 0.000 0.429 91 A N 4.585 127.240 122.820 -0.275 0.000 2.285 91 A HA 0.544 4.865 4.320 0.000 0.000 0.310 91 A C -0.161 177.337 177.584 -0.144 0.000 1.266 91 A CA -0.384 51.407 52.037 -0.409 0.000 0.832 91 A CB 0.209 18.492 19.000 -1.194 0.000 1.163 91 A HN 0.935 nan 8.150 nan 0.000 0.499 92 D N 1.474 121.847 120.400 -0.045 0.000 4.187 92 D HA -0.286 4.354 4.640 0.000 0.000 0.202 92 D C 0.738 177.049 176.300 0.018 0.000 0.687 92 D CA 2.416 56.432 54.000 0.027 0.000 1.000 92 D CB -0.379 40.484 40.800 0.105 0.000 0.446 92 D HN 0.812 nan 8.370 nan 0.000 0.398 93 E N 1.106 121.332 120.200 0.043 0.000 2.548 93 E HA 0.072 4.422 4.350 0.000 0.000 0.206 93 E C -0.760 175.861 176.600 0.035 0.000 1.005 93 E CA -0.175 56.245 56.400 0.033 0.000 0.951 93 E CB 0.368 30.091 29.700 0.038 0.000 1.035 93 E HN 0.183 nan 8.360 nan 0.000 0.470 94 D N 2.185 122.608 120.400 0.038 0.000 2.362 94 D HA 0.078 4.719 4.640 0.000 0.000 0.242 94 D C -2.141 174.166 176.300 0.012 0.000 1.132 94 D CA -1.495 52.531 54.000 0.043 0.000 0.907 94 D CB 0.575 41.412 40.800 0.061 0.000 1.195 94 D HN 0.109 nan 8.370 nan 0.000 0.429 95 P HA 0.062 nan 4.420 nan 0.000 0.272 95 P C 0.304 177.592 177.300 -0.021 0.000 1.223 95 P CA -0.533 62.557 63.100 -0.017 0.000 0.784 95 P CB 0.882 32.561 31.700 -0.034 0.000 0.923 96 I N 2.409 122.958 120.570 -0.034 0.000 2.880 96 I HA -0.045 4.126 4.170 0.000 0.000 0.296 96 I C 0.833 176.984 176.117 0.056 0.000 1.220 96 I CA 0.979 62.279 61.300 0.000 0.000 1.435 96 I CB -0.469 37.533 38.000 0.003 0.000 1.339 96 I HN 0.347 nan 8.210 nan 0.000 0.583 97 M N 5.379 125.058 119.600 0.132 0.000 2.327 97 M HA 0.393 4.873 4.480 0.000 0.000 0.298 97 M C 0.179 176.601 176.300 0.202 0.000 1.065 97 M CA -0.570 54.864 55.300 0.222 0.000 0.916 97 M CB 1.975 34.675 32.600 0.167 0.000 1.630 97 M HN 0.585 nan 8.290 nan 0.000 0.442 98 G N 2.074 110.957 108.800 0.137 0.000 2.569 98 G HA2 0.617 4.577 3.960 0.000 0.000 0.249 98 G HA3 0.617 4.577 3.960 0.000 0.000 0.249 98 G C -1.111 173.751 174.900 -0.062 0.000 1.216 98 G CA -0.210 44.858 45.100 -0.054 0.000 0.845 98 G HN 0.739 nan 8.290 nan 0.000 0.568 99 F N -0.665 119.066 119.950 -0.364 0.000 2.645 99 F HA 0.654 5.181 4.527 0.000 0.000 0.310 99 F C -0.917 174.459 175.800 -0.707 0.000 1.102 99 F CA -1.455 56.245 58.000 -0.501 0.000 0.952 99 F CB 1.649 40.431 39.000 -0.364 0.000 1.326 99 F HN 0.457 nan 8.300 nan 0.000 0.456 100 H N 1.826 120.705 119.070 -0.318 0.000 2.667 100 H HA 0.454 5.010 4.556 0.000 0.000 0.353 100 H C -1.543 173.716 175.328 -0.116 0.000 1.072 100 H CA -0.584 55.307 56.048 -0.261 0.000 1.214 100 H CB 2.358 31.970 29.762 -0.250 0.000 1.600 100 H HN 0.846 nan 8.280 nan 0.000 0.527 101 Q N 1.929 121.805 119.800 0.128 0.000 2.379 101 Q HA 0.361 4.701 4.340 0.000 0.000 0.278 101 Q C -1.390 174.596 176.000 -0.024 0.000 1.068 101 Q CA -0.687 55.172 55.803 0.094 0.000 0.816 101 Q CB 2.718 31.641 28.738 0.308 0.000 1.387 101 Q HN 0.654 nan 8.270 nan 0.000 0.413 102 E N 2.042 122.123 120.200 -0.198 0.000 2.266 102 E HA 0.536 4.886 4.350 0.000 0.000 0.268 102 E C -1.423 174.993 176.600 -0.307 0.000 0.879 102 E CA -0.548 55.783 56.400 -0.115 0.000 0.762 102 E CB 1.772 31.450 29.700 -0.037 0.000 1.199 102 E HN 0.335 nan 8.360 nan 0.000 0.422 103 F N 1.311 121.278 119.950 0.028 0.000 2.576 103 F HA 0.473 5.001 4.527 0.000 0.000 0.313 103 F C -0.833 174.953 175.800 -0.023 0.000 1.078 103 F CA -1.072 56.921 58.000 -0.012 0.000 0.921 103 F CB 1.424 40.368 39.000 -0.094 0.000 1.232 103 F HN 0.235 nan 8.300 nan 0.000 0.459 104 L N 4.082 125.407 121.223 0.169 0.000 2.349 104 L HA 0.703 5.044 4.340 0.000 0.000 0.278 104 L C -1.471 175.425 176.870 0.044 0.000 0.996 104 L CA -0.465 54.433 54.840 0.096 0.000 0.825 104 L CB 1.238 43.349 42.059 0.087 0.000 1.243 104 L HN 0.518 nan 8.230 nan 0.000 0.412 105 L N 4.377 125.615 121.223 0.025 0.000 2.330 105 L HA 0.718 5.058 4.340 0.000 0.000 0.271 105 L C -0.471 176.565 176.870 0.277 0.000 1.013 105 L CA -0.876 53.986 54.840 0.036 0.000 0.816 105 L CB 1.934 43.920 42.059 -0.121 0.000 1.287 105 L HN 0.588 nan 8.230 nan 0.000 0.435 106 K N 1.029 121.578 120.400 0.250 0.000 2.568 106 K HA 0.281 4.601 4.320 0.000 0.000 0.273 106 K C -1.544 174.767 176.600 -0.481 0.000 0.951 106 K CA -0.788 55.483 56.287 -0.026 0.000 0.854 106 K CB 2.330 34.810 32.500 -0.032 0.000 1.424 106 K HN 0.594 nan 8.250 nan 0.000 0.427 107 N N 3.094 121.178 118.700 -1.026 0.000 2.420 107 N HA 0.344 5.084 4.740 0.000 0.000 0.249 107 N C -1.330 173.906 175.510 -0.456 0.000 1.033 107 N CA -0.228 52.193 53.050 -1.048 0.000 0.944 107 N CB 0.402 38.127 38.487 -1.270 0.000 1.113 107 N HN 0.395 nan 8.380 nan 0.000 0.502 108 I N 2.535 122.934 120.570 -0.285 0.000 2.466 108 I HA 0.275 4.445 4.170 0.000 0.000 0.289 108 I C -0.213 175.844 176.117 -0.101 0.000 1.026 108 I CA -0.945 60.267 61.300 -0.147 0.000 1.078 108 I CB 1.577 39.532 38.000 -0.075 0.000 1.249 108 I HN 0.587 nan 8.210 nan 0.000 0.429 109 N N 5.069 123.721 118.700 -0.080 0.000 2.725 109 N HA -0.217 4.523 4.740 0.000 0.000 0.251 109 N C -0.279 175.198 175.510 -0.055 0.000 1.031 109 N CA 1.075 54.095 53.050 -0.051 0.000 0.720 109 N CB -0.778 37.695 38.487 -0.023 0.000 0.930 109 N HN 0.807 nan 8.380 nan 0.000 0.543 110 D N -2.636 117.711 120.400 -0.088 0.000 3.012 110 D HA -0.197 4.443 4.640 0.000 0.000 0.222 110 D C -0.094 176.162 176.300 -0.072 0.000 1.167 110 D CA 1.629 55.580 54.000 -0.081 0.000 0.854 110 D CB -1.084 39.694 40.800 -0.036 0.000 1.107 110 D HN 0.757 nan 8.370 nan 0.000 0.421 111 A N -0.556 122.197 122.820 -0.111 0.000 2.520 111 A HA 0.542 4.862 4.320 0.000 0.000 0.298 111 A C -1.122 176.414 177.584 -0.080 0.000 1.051 111 A CA -0.670 51.350 52.037 -0.030 0.000 0.690 111 A CB 0.921 19.948 19.000 0.044 0.000 1.281 111 A HN 0.099 nan 8.150 nan 0.000 0.402 112 W N 2.459 123.816 121.300 0.094 0.000 2.437 112 W HA 0.454 5.114 4.660 0.000 0.000 0.312 112 W C 0.432 177.053 176.519 0.170 0.000 1.242 112 W CA 0.236 57.638 57.345 0.096 0.000 1.340 112 W CB 1.361 30.891 29.460 0.118 0.000 1.327 112 W HN 0.690 nan 8.180 nan 0.000 0.476 113 V N 1.572 121.627 119.914 0.234 0.000 3.019 113 V HA 0.567 4.687 4.120 0.000 0.000 0.317 113 V C -0.532 175.595 176.094 0.055 0.000 1.094 113 V CA -1.711 60.724 62.300 0.225 0.000 1.000 113 V CB 1.416 33.337 31.823 0.164 0.000 1.060 113 V HN 0.476 nan 8.190 nan 0.000 0.443 114 C N 3.220 122.570 119.300 0.084 0.000 2.265 114 C HA 0.612 5.072 4.460 0.000 0.000 0.332 114 C C 1.816 176.941 174.990 0.225 0.000 1.248 114 C CA 0.561 59.614 59.018 0.058 0.000 1.727 114 C CB -0.140 27.686 27.740 0.144 0.000 2.348 114 C HN 1.200 nan 8.230 nan 0.000 0.519 115 T N 1.791 116.445 114.554 0.166 0.000 3.051 115 T HA 0.171 4.521 4.350 0.000 0.000 0.255 115 T C 0.424 175.239 174.700 0.193 0.000 1.085 115 T CA 0.476 62.682 62.100 0.176 0.000 1.109 115 T CB -0.126 68.808 68.868 0.110 0.000 0.921 115 T HN 0.747 nan 8.240 nan 0.000 0.488 116 N N 1.723 120.537 118.700 0.191 0.000 2.371 116 N HA 0.366 5.106 4.740 0.000 0.000 0.291 116 N C -2.259 173.361 175.510 0.183 0.000 1.053 116 N CA -0.375 52.777 53.050 0.171 0.000 0.870 116 N CB 2.443 40.997 38.487 0.112 0.000 1.503 116 N HN 0.206 nan 8.380 nan 0.000 0.485 117 D N 2.657 123.172 120.400 0.192 0.000 2.757 117 D HA 0.464 5.104 4.640 0.000 0.000 0.249 117 D C -1.058 175.307 176.300 0.109 0.000 1.168 117 D CA -0.176 53.894 54.000 0.117 0.000 0.870 117 D CB 1.472 42.481 40.800 0.348 0.000 1.411 117 D HN 0.369 nan 8.370 nan 0.000 0.525 118 M N 3.565 123.165 119.600 0.001 0.000 2.263 118 M HA 0.408 4.888 4.480 0.000 0.000 0.295 118 M C -1.367 174.988 176.300 0.092 0.000 1.028 118 M CA -0.952 54.395 55.300 0.079 0.000 0.921 118 M CB 2.559 35.179 32.600 0.033 0.000 1.601 118 M HN 0.329 nan 8.290 nan 0.000 0.440 119 F N 2.910 122.833 119.950 -0.046 0.000 2.556 119 F HA 0.738 5.265 4.527 0.000 0.000 0.314 119 F C -1.165 174.490 175.800 -0.243 0.000 1.106 119 F CA -0.375 57.514 58.000 -0.186 0.000 0.911 119 F CB 1.612 40.372 39.000 -0.399 0.000 1.190 119 F HN 0.515 nan 8.300 nan 0.000 0.448 120 R N 5.400 125.368 120.500 -0.888 0.000 2.668 120 R HA 0.593 4.933 4.340 0.000 0.000 0.272 120 R C -1.838 174.051 176.300 -0.686 0.000 1.019 120 R CA -1.014 54.726 56.100 -0.601 0.000 0.894 120 R CB 2.535 32.681 30.300 -0.257 0.000 1.228 120 R HN 0.654 nan 8.270 nan 0.000 0.460 121 L N 1.478 122.480 121.223 -0.369 0.000 2.334 121 L HA 0.634 4.974 4.340 0.000 0.000 0.275 121 L C 0.135 176.977 176.870 -0.046 0.000 1.036 121 L CA -0.819 53.918 54.840 -0.172 0.000 0.807 121 L CB 1.826 43.876 42.059 -0.016 0.000 1.231 121 L HN 0.663 nan 8.230 nan 0.000 0.438 122 A N 3.554 126.376 122.820 0.003 0.000 2.301 122 A HA 0.467 4.787 4.320 0.000 0.000 0.298 122 A C -0.148 177.453 177.584 0.029 0.000 1.185 122 A CA -0.564 51.481 52.037 0.012 0.000 0.830 122 A CB 0.237 19.235 19.000 -0.003 0.000 1.112 122 A HN 0.668 nan 8.150 nan 0.000 0.508 123 L N 4.623 125.863 121.223 0.028 0.000 2.678 123 L HA 0.022 4.362 4.340 0.000 0.000 0.276 123 L C 0.523 177.451 176.870 0.097 0.000 1.142 123 L CA 0.026 54.905 54.840 0.065 0.000 0.961 123 L CB -0.643 41.443 42.059 0.045 0.000 1.291 123 L HN 0.723 nan 8.230 nan 0.000 0.476 124 H N 5.013 124.111 119.070 0.046 0.000 2.551 124 H HA 0.387 4.943 4.556 0.000 0.000 0.358 124 H C -0.293 175.075 175.328 0.067 0.000 1.151 124 H CA -0.218 55.863 56.048 0.056 0.000 1.374 124 H CB 0.985 30.782 29.762 0.058 0.000 1.473 124 H HN 0.567 nan 8.280 nan 0.000 0.574 125 N N 2.159 121.315 118.700 0.761 0.000 2.761 125 N HA 0.288 5.028 4.740 0.000 0.000 0.283 125 N C -0.565 175.176 175.510 0.385 0.000 1.377 125 N CA -0.515 52.755 53.050 0.367 0.000 0.791 125 N CB 1.640 40.276 38.487 0.248 0.000 1.540 125 N HN 0.651 nan 8.380 nan 0.000 0.539 126 F N 0.000 119.985 119.950 0.059 0.000 2.286 126 F HA 0.000 4.527 4.527 0.000 0.000 0.279 126 F CA 0.000 58.003 58.000 0.005 0.000 1.383 126 F CB 0.000 39.051 39.000 0.085 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574