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 1fpo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDYFTLFGLP ARYQLDTQAL SLRFQDLQRQ YHPDKFASGS QAEQLAAVQQ DATA SEQUENCE SATINQAWQT LRHPLMRAEY LLSLHGFDLA SEQHTVRDTA FLMEQLELRE DATA SEQUENCE ELDEIEQAKD EARLESFIKR VKKMFDTRHQ LMVEQLDNET WDAAADTCRK DATA SEQUENCE LRFLDKLRSS AEQLEEKLLD F 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 D N 0.481 120.908 120.400 0.045 0.000 2.382 2 D HA 0.193 4.832 4.640 -0.003 0.000 0.240 2 D C 0.362 176.763 176.300 0.168 0.000 1.146 2 D CA -0.106 53.949 54.000 0.092 0.000 0.897 2 D CB 0.535 41.452 40.800 0.194 0.000 1.197 2 D HN 0.607 nan 8.370 nan 0.000 0.432 3 Y N -0.202 120.149 120.300 0.086 0.000 2.256 3 Y HA -0.220 4.328 4.550 -0.003 0.000 0.288 3 Y C 1.732 177.608 175.900 -0.040 0.000 1.155 3 Y CA 0.089 58.103 58.100 -0.143 0.000 1.203 3 Y CB -0.298 37.880 38.460 -0.471 0.000 0.980 3 Y HN 0.387 nan 8.280 nan 0.000 0.530 4 F N -0.061 120.101 119.950 0.353 0.000 2.084 4 F HA -0.225 4.300 4.527 -0.003 0.000 0.296 4 F C 2.506 178.439 175.800 0.222 0.000 1.111 4 F CA 1.690 59.862 58.000 0.288 0.000 1.224 4 F CB -1.101 38.035 39.000 0.226 0.000 0.991 4 F HN -0.142 nan 8.300 nan 0.000 0.471 5 T N 0.909 115.678 114.554 0.359 0.000 2.720 5 T HA -0.228 4.121 4.350 -0.003 0.000 0.268 5 T C 1.958 176.746 174.700 0.146 0.000 1.037 5 T CA 1.308 63.537 62.100 0.214 0.000 1.144 5 T CB -0.647 68.312 68.868 0.151 0.000 0.864 5 T HN 0.093 nan 8.240 nan 0.000 0.444 6 L N 0.244 121.516 121.223 0.081 0.000 2.081 6 L HA -0.036 4.302 4.340 -0.003 0.000 0.212 6 L C 1.309 178.097 176.870 -0.137 0.000 1.080 6 L CA 1.762 56.548 54.840 -0.089 0.000 0.754 6 L CB -0.563 41.354 42.059 -0.236 0.000 0.893 6 L HN 0.192 nan 8.230 nan 0.000 0.433 7 F N -0.073 119.966 119.950 0.149 0.000 2.664 7 F HA 0.403 4.928 4.527 -0.003 0.000 0.303 7 F C 1.744 177.627 175.800 0.139 0.000 1.092 7 F CA 0.052 58.138 58.000 0.143 0.000 1.305 7 F CB -0.467 38.617 39.000 0.140 0.000 1.054 7 F HN 0.128 nan 8.300 nan 0.000 0.565 8 G N 1.318 110.282 108.800 0.274 0.000 2.221 8 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.265 8 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.265 8 G C -0.052 174.978 174.900 0.218 0.000 1.041 8 G CA 0.113 45.338 45.100 0.209 0.000 0.807 8 G HN 0.322 nan 8.290 nan 0.000 0.502 9 L N 0.424 121.817 121.223 0.283 0.000 2.322 9 L HA 0.648 4.987 4.340 -0.003 0.000 0.269 9 L C -1.657 175.367 176.870 0.257 0.000 1.012 9 L CA -2.536 52.471 54.840 0.278 0.000 0.815 9 L CB 1.962 44.242 42.059 0.368 0.000 1.295 9 L HN -0.044 nan 8.230 nan 0.000 0.438 10 P HA 0.173 nan 4.420 nan 0.000 0.282 10 P C -1.110 176.091 177.300 -0.166 0.000 1.249 10 P CA -0.515 62.608 63.100 0.039 0.000 0.806 10 P CB 1.381 33.095 31.700 0.023 0.000 0.984 11 A N 4.534 127.140 122.820 -0.356 0.000 2.666 11 A HA 0.396 4.714 4.320 -0.003 0.000 0.301 11 A C 0.713 177.924 177.584 -0.621 0.000 1.470 11 A CA -0.149 51.297 52.037 -0.984 0.000 1.159 11 A CB -0.728 17.963 19.000 -0.516 0.000 1.116 11 A HN 0.686 nan 8.150 nan 0.000 0.548 12 R N 0.117 120.236 120.500 -0.635 0.000 2.741 12 R HA 0.348 4.687 4.340 -0.003 0.000 0.274 12 R C -0.149 176.168 176.300 0.027 0.000 1.029 12 R CA -0.793 55.218 56.100 -0.148 0.000 0.880 12 R CB 0.404 30.680 30.300 -0.041 0.000 1.264 12 R HN 0.244 nan 8.270 nan 0.000 0.465 13 Y N 0.461 120.794 120.300 0.055 0.000 2.269 13 Y HA 0.110 4.661 4.550 0.001 0.000 0.294 13 Y C 0.469 176.447 175.900 0.130 0.000 1.120 13 Y CA 1.044 59.219 58.100 0.125 0.000 1.159 13 Y CB 0.615 39.128 38.460 0.088 0.000 1.024 13 Y HN 0.396 nan 8.280 nan 0.000 0.532 14 Q N 2.000 121.864 119.800 0.105 0.000 2.300 14 Q HA 0.088 4.427 4.340 -0.003 0.000 0.280 14 Q C -0.716 175.279 176.000 -0.009 0.000 1.033 14 Q CA 0.357 56.182 55.803 0.038 0.000 0.903 14 Q CB 1.300 30.089 28.738 0.085 0.000 1.195 14 Q HN 0.297 nan 8.270 nan 0.000 0.386 15 L N 3.007 124.204 121.223 -0.044 0.000 2.408 15 L HA 0.341 4.680 4.340 -0.003 0.000 0.268 15 L C -0.970 175.896 176.870 -0.006 0.000 0.986 15 L CA -0.508 54.325 54.840 -0.011 0.000 0.820 15 L CB 2.280 44.305 42.059 -0.057 0.000 1.303 15 L HN 0.514 nan 8.230 nan 0.000 0.411 16 D N 2.931 123.343 120.400 0.021 0.000 2.435 16 D HA 0.133 4.771 4.640 -0.003 0.000 0.230 16 D C 0.900 177.201 176.300 0.001 0.000 1.215 16 D CA -0.022 53.989 54.000 0.018 0.000 0.947 16 D CB 0.966 41.788 40.800 0.036 0.000 1.048 16 D HN 0.635 nan 8.370 nan 0.000 0.512 17 T N 2.563 117.108 114.554 -0.015 0.000 2.833 17 T HA -0.210 4.138 4.350 -0.003 0.000 0.269 17 T C 1.568 176.275 174.700 0.012 0.000 1.054 17 T CA 1.155 63.241 62.100 -0.024 0.000 1.135 17 T CB 0.080 68.930 68.868 -0.032 0.000 0.869 17 T HN 0.326 nan 8.240 nan 0.000 0.466 18 Q N 1.259 121.071 119.800 0.018 0.000 2.046 18 Q HA 0.091 4.429 4.340 -0.003 0.000 0.200 18 Q C 2.372 178.392 176.000 0.034 0.000 0.975 18 Q CA 1.749 57.569 55.803 0.029 0.000 0.836 18 Q CB -0.716 28.036 28.738 0.024 0.000 0.896 18 Q HN 0.513 nan 8.270 nan 0.000 0.428 19 A N 0.014 122.853 122.820 0.031 0.000 1.898 19 A HA -0.130 4.189 4.320 -0.003 0.000 0.216 19 A C 2.005 179.605 177.584 0.028 0.000 1.181 19 A CA 1.443 53.504 52.037 0.040 0.000 0.620 19 A CB -0.864 18.167 19.000 0.052 0.000 0.819 19 A HN 0.466 nan 8.150 nan 0.000 0.442 20 L N -0.147 121.071 121.223 -0.009 0.000 2.017 20 L HA -0.116 4.223 4.340 -0.003 0.000 0.208 20 L C 2.554 179.419 176.870 -0.009 0.000 1.073 20 L CA 2.705 57.480 54.840 -0.108 0.000 0.745 20 L CB -0.812 41.150 42.059 -0.161 0.000 0.894 20 L HN 0.335 nan 8.230 nan 0.000 0.432 21 S N -0.906 114.851 115.700 0.094 0.000 2.356 21 S HA -0.159 4.310 4.470 -0.003 0.000 0.223 21 S C 2.022 176.678 174.600 0.095 0.000 1.032 21 S CA 1.660 59.948 58.200 0.148 0.000 1.005 21 S CB -0.437 62.839 63.200 0.127 0.000 0.867 21 S HN 0.509 nan 8.310 nan 0.000 0.449 22 L N 0.625 121.884 121.223 0.060 0.000 2.056 22 L HA -0.023 4.315 4.340 -0.003 0.000 0.207 22 L C 2.886 179.786 176.870 0.051 0.000 1.078 22 L CA 1.462 56.326 54.840 0.040 0.000 0.749 22 L CB -0.510 41.570 42.059 0.035 0.000 0.901 22 L HN 0.258 nan 8.230 nan 0.000 0.433 23 R N 0.266 120.817 120.500 0.085 0.000 2.092 23 R HA -0.191 4.147 4.340 -0.003 0.000 0.231 23 R C 2.149 178.569 176.300 0.201 0.000 1.119 23 R CA 1.466 57.657 56.100 0.152 0.000 0.970 23 R CB -0.799 29.642 30.300 0.234 0.000 0.864 23 R HN 0.248 nan 8.270 nan 0.000 0.440 24 F N 1.200 121.145 119.950 -0.008 0.000 2.102 24 F HA -0.143 4.383 4.527 -0.002 0.000 0.298 24 F C 1.892 177.661 175.800 -0.051 0.000 1.105 24 F CA 1.825 59.823 58.000 -0.003 0.000 1.239 24 F CB -0.355 38.469 39.000 -0.294 0.000 0.991 24 F HN 0.110 nan 8.300 nan 0.000 0.474 25 Q N -0.379 119.297 119.800 -0.205 0.000 2.124 25 Q HA -0.232 4.106 4.340 -0.003 0.000 0.202 25 Q C 1.908 177.760 176.000 -0.246 0.000 0.977 25 Q CA 1.654 57.280 55.803 -0.295 0.000 0.850 25 Q CB -0.411 28.252 28.738 -0.125 0.000 0.901 25 Q HN 0.445 nan 8.270 nan 0.000 0.429 26 D N 0.726 121.045 120.400 -0.136 0.000 2.097 26 D HA -0.131 4.507 4.640 -0.003 0.000 0.197 26 D C 1.769 177.978 176.300 -0.151 0.000 0.984 26 D CA 1.055 54.991 54.000 -0.107 0.000 0.826 26 D CB -0.079 40.700 40.800 -0.036 0.000 0.973 26 D HN 0.182 nan 8.370 nan 0.000 0.460 27 L N 0.081 121.234 121.223 -0.117 0.000 2.093 27 L HA -0.110 4.229 4.340 -0.003 0.000 0.208 27 L C 2.760 179.508 176.870 -0.203 0.000 1.085 27 L CA 0.889 55.661 54.840 -0.113 0.000 0.755 27 L CB -0.469 41.663 42.059 0.121 0.000 0.904 27 L HN 0.157 nan 8.230 nan 0.000 0.435 28 Q N 0.252 119.847 119.800 -0.341 0.000 2.124 28 Q HA -0.207 4.132 4.340 -0.003 0.000 0.202 28 Q C 2.347 178.241 176.000 -0.177 0.000 0.977 28 Q CA 1.440 57.038 55.803 -0.342 0.000 0.850 28 Q CB 0.123 28.464 28.738 -0.663 0.000 0.901 28 Q HN 0.423 nan 8.270 nan 0.000 0.429 29 R N -0.464 119.910 120.500 -0.210 0.000 2.115 29 R HA -0.089 4.250 4.340 -0.003 0.000 0.226 29 R C 2.209 178.431 176.300 -0.131 0.000 1.100 29 R CA 1.036 57.045 56.100 -0.152 0.000 0.980 29 R CB 0.056 30.259 30.300 -0.161 0.000 0.875 29 R HN 0.321 nan 8.270 nan 0.000 0.445 30 Q N -0.472 119.161 119.800 -0.279 0.000 2.230 30 Q HA -0.100 4.238 4.340 -0.003 0.000 0.202 30 Q C 0.700 176.508 176.000 -0.320 0.000 0.963 30 Q CA 1.311 56.865 55.803 -0.414 0.000 0.866 30 Q CB 0.145 28.434 28.738 -0.748 0.000 0.931 30 Q HN 0.478 nan 8.270 nan 0.000 0.452 31 Y N -1.311 119.082 120.300 0.156 0.000 2.584 31 Y HA 0.197 4.745 4.550 -0.003 0.000 0.254 31 Y C 0.361 176.364 175.900 0.172 0.000 1.177 31 Y CA -1.235 56.964 58.100 0.164 0.000 1.216 31 Y CB -0.465 37.998 38.460 0.005 0.000 1.172 31 Y HN 0.113 nan 8.280 nan 0.000 0.529 32 H N 2.430 121.606 119.070 0.176 0.000 2.928 32 H HA 0.062 4.616 4.556 -0.003 0.000 0.338 32 H C -1.698 173.753 175.328 0.204 0.000 1.047 32 H CA -1.540 54.578 56.048 0.117 0.000 1.435 32 H CB 1.116 30.896 29.762 0.030 0.000 1.428 32 H HN -0.045 nan 8.280 nan 0.000 0.590 33 P HA -0.195 nan 4.420 nan 0.000 0.216 33 P C 0.898 178.152 177.300 -0.077 0.000 1.154 33 P CA 1.696 64.674 63.100 -0.203 0.000 0.865 33 P CB 0.281 31.796 31.700 -0.309 0.000 0.789 34 D N -0.727 119.562 120.400 -0.184 0.000 2.190 34 D HA -0.163 4.476 4.640 -0.003 0.000 0.200 34 D C 1.715 178.042 176.300 0.045 0.000 0.992 34 D CA 1.025 55.055 54.000 0.051 0.000 0.854 34 D CB -0.434 40.511 40.800 0.243 0.000 0.936 34 D HN 0.160 nan 8.370 nan 0.000 0.462 35 K N -0.308 120.128 120.400 0.060 0.000 2.283 35 K HA -0.045 4.273 4.320 -0.003 0.000 0.202 35 K C 0.783 177.072 176.600 -0.519 0.000 1.048 35 K CA 0.506 56.668 56.287 -0.208 0.000 0.948 35 K CB -0.079 32.278 32.500 -0.238 0.000 0.742 35 K HN 0.293 nan 8.250 nan 0.000 0.458 36 F N -0.918 119.028 119.950 -0.006 0.000 2.775 36 F HA 0.313 4.839 4.527 -0.002 0.000 0.313 36 F C 1.463 177.254 175.800 -0.015 0.000 1.121 36 F CA -0.476 57.520 58.000 -0.005 0.000 1.206 36 F CB -0.069 38.932 39.000 0.002 0.000 1.052 36 F HN -0.187 nan 8.300 nan 0.000 0.524 37 A N -0.506 122.367 122.820 0.088 0.000 2.076 37 A HA -0.125 4.194 4.320 -0.003 0.000 0.220 37 A C 2.103 179.710 177.584 0.037 0.000 1.160 37 A CA 2.145 54.212 52.037 0.050 0.000 0.653 37 A CB -0.468 18.544 19.000 0.020 0.000 0.801 37 A HN 0.269 nan 8.150 nan 0.000 0.455 38 S N -1.062 114.654 115.700 0.026 0.000 2.524 38 S HA 0.311 4.780 4.470 -0.003 0.000 0.215 38 S C 1.165 175.786 174.600 0.035 0.000 0.986 38 S CA 0.100 58.310 58.200 0.017 0.000 0.911 38 S CB 0.231 63.427 63.200 -0.007 0.000 0.805 38 S HN 0.738 nan 8.310 nan 0.000 0.501 39 G N 2.070 110.915 108.800 0.075 0.000 2.588 39 G HA2 0.395 4.354 3.960 -0.003 0.000 0.278 39 G HA3 0.395 4.354 3.960 -0.003 0.000 0.278 39 G C 0.183 175.133 174.900 0.082 0.000 1.307 39 G CA -0.296 44.867 45.100 0.105 0.000 1.016 39 G HN 0.416 nan 8.290 nan 0.000 0.503 40 S N -1.578 114.169 115.700 0.077 0.000 2.608 40 S HA 0.066 4.535 4.470 -0.003 0.000 0.261 40 S C 1.316 175.938 174.600 0.037 0.000 1.314 40 S CA 0.270 58.498 58.200 0.046 0.000 0.992 40 S CB 1.368 64.590 63.200 0.037 0.000 0.935 40 S HN 0.736 nan 8.310 nan 0.000 0.564 41 Q N 0.840 120.650 119.800 0.018 0.000 2.084 41 Q HA -0.106 4.232 4.340 -0.003 0.000 0.202 41 Q C 2.276 178.270 176.000 -0.011 0.000 0.978 41 Q CA 1.603 57.409 55.803 0.004 0.000 0.844 41 Q CB -0.779 27.958 28.738 -0.001 0.000 0.898 41 Q HN 0.944 nan 8.270 nan 0.000 0.426 42 A N 0.615 123.429 122.820 -0.009 0.000 1.902 42 A HA -0.241 4.077 4.320 -0.003 0.000 0.217 42 A C 1.781 179.338 177.584 -0.045 0.000 1.181 42 A CA 1.737 53.759 52.037 -0.024 0.000 0.623 42 A CB -0.529 18.463 19.000 -0.014 0.000 0.818 42 A HN 0.523 nan 8.150 nan 0.000 0.443 43 E N -0.473 119.715 120.200 -0.020 0.000 2.072 43 E HA -0.218 4.130 4.350 -0.003 0.000 0.191 43 E C 2.321 178.818 176.600 -0.172 0.000 0.985 43 E CA 1.379 57.753 56.400 -0.044 0.000 0.801 43 E CB -0.188 29.583 29.700 0.118 0.000 0.750 43 E HN 0.735 nan 8.360 nan 0.000 0.452 44 Q N 0.277 120.035 119.800 -0.071 0.000 2.084 44 Q HA -0.183 4.156 4.340 -0.003 0.000 0.202 44 Q C 2.327 178.240 176.000 -0.144 0.000 0.978 44 Q CA 1.005 56.754 55.803 -0.091 0.000 0.844 44 Q CB -0.140 28.593 28.738 -0.008 0.000 0.898 44 Q HN 0.195 nan 8.270 nan 0.000 0.426 45 L N 0.659 121.816 121.223 -0.109 0.000 2.017 45 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 45 L C 2.181 178.962 176.870 -0.148 0.000 1.073 45 L CA 2.084 56.862 54.840 -0.104 0.000 0.745 45 L CB -0.765 41.251 42.059 -0.072 0.000 0.894 45 L HN 0.124 nan 8.230 nan 0.000 0.432 46 A N -0.410 122.303 122.820 -0.180 0.000 1.908 46 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 46 A C 2.446 179.845 177.584 -0.308 0.000 1.181 46 A CA 1.892 53.800 52.037 -0.215 0.000 0.627 46 A CB -1.202 17.679 19.000 -0.198 0.000 0.818 46 A HN 0.600 nan 8.150 nan 0.000 0.445 47 A N -0.741 121.825 122.820 -0.422 0.000 1.930 47 A HA 0.044 4.363 4.320 -0.003 0.000 0.217 47 A C 2.208 179.648 177.584 -0.240 0.000 1.175 47 A CA 1.648 53.416 52.037 -0.448 0.000 0.627 47 A CB -0.798 17.741 19.000 -0.769 0.000 0.815 47 A HN 0.367 nan 8.150 nan 0.000 0.443 48 V N 0.047 119.848 119.914 -0.190 0.000 2.358 48 V HA -0.307 3.811 4.120 -0.003 0.000 0.246 48 V C 2.631 178.658 176.094 -0.113 0.000 1.047 48 V CA 2.258 64.490 62.300 -0.114 0.000 1.035 48 V CB -0.843 30.927 31.823 -0.088 0.000 0.658 48 V HN 0.660 nan 8.190 nan 0.000 0.452 49 Q N -0.611 119.104 119.800 -0.143 0.000 2.079 49 Q HA -0.236 4.102 4.340 -0.003 0.000 0.200 49 Q C 2.326 178.221 176.000 -0.174 0.000 0.974 49 Q CA 1.544 57.268 55.803 -0.131 0.000 0.840 49 Q CB -0.193 28.468 28.738 -0.128 0.000 0.898 49 Q HN 0.680 nan 8.270 nan 0.000 0.430 50 Q N -0.073 119.550 119.800 -0.295 0.000 2.119 50 Q HA -0.085 4.253 4.340 -0.003 0.000 0.201 50 Q C 2.216 178.045 176.000 -0.284 0.000 0.972 50 Q CA 1.182 56.713 55.803 -0.453 0.000 0.847 50 Q CB 0.080 28.200 28.738 -1.030 0.000 0.903 50 Q HN 0.207 nan 8.270 nan 0.000 0.433 51 S N 0.729 116.339 115.700 -0.150 0.000 2.368 51 S HA -0.133 4.335 4.470 -0.003 0.000 0.224 51 S C 2.047 176.666 174.600 0.032 0.000 1.029 51 S CA 0.992 59.199 58.200 0.012 0.000 0.988 51 S CB -0.197 63.027 63.200 0.039 0.000 0.838 51 S HN 0.496 nan 8.310 nan 0.000 0.462 52 A N 1.122 123.936 122.820 -0.010 0.000 1.933 52 A HA -0.094 4.224 4.320 -0.003 0.000 0.218 52 A C 2.299 179.888 177.584 0.009 0.000 1.175 52 A CA 1.967 54.010 52.037 0.010 0.000 0.628 52 A CB -1.214 17.780 19.000 -0.011 0.000 0.814 52 A HN 0.469 nan 8.150 nan 0.000 0.444 53 T N 0.955 115.492 114.554 -0.027 0.000 2.708 53 T HA -0.140 4.209 4.350 -0.003 0.000 0.266 53 T C 1.857 176.531 174.700 -0.044 0.000 1.037 53 T CA 1.729 63.808 62.100 -0.035 0.000 1.146 53 T CB -0.606 68.222 68.868 -0.066 0.000 0.865 53 T HN 0.704 nan 8.240 nan 0.000 0.435 54 I N 0.127 120.713 120.570 0.028 0.000 2.493 54 I HA -0.071 4.098 4.170 -0.003 0.000 0.254 54 I C 2.104 178.466 176.117 0.409 0.000 1.160 54 I CA 1.260 62.676 61.300 0.193 0.000 1.445 54 I CB -0.478 37.705 38.000 0.305 0.000 1.086 54 I HN 0.022 nan 8.210 nan 0.000 0.433 55 N N 1.264 120.152 118.700 0.312 0.000 2.142 55 N HA -0.202 4.536 4.740 -0.003 0.000 0.186 55 N C 1.968 177.545 175.510 0.111 0.000 1.023 55 N CA 1.585 54.812 53.050 0.294 0.000 0.852 55 N CB -0.320 38.297 38.487 0.217 0.000 0.998 55 N HN 0.484 nan 8.380 nan 0.000 0.424 56 Q N 1.132 120.923 119.800 -0.015 0.000 2.079 56 Q HA 0.108 4.447 4.340 -0.003 0.000 0.200 56 Q C 1.819 177.545 176.000 -0.457 0.000 0.974 56 Q CA 1.632 57.347 55.803 -0.147 0.000 0.840 56 Q CB -0.461 28.219 28.738 -0.096 0.000 0.898 56 Q HN 0.301 nan 8.270 nan 0.000 0.430 57 A N -0.592 121.810 122.820 -0.698 0.000 1.902 57 A HA -0.170 4.149 4.320 -0.003 0.000 0.217 57 A C 1.946 179.334 177.584 -0.327 0.000 1.181 57 A CA 1.420 52.764 52.037 -1.155 0.000 0.623 57 A CB -1.307 17.225 19.000 -0.780 0.000 0.818 57 A HN 0.708 nan 8.150 nan 0.000 0.443 58 W N 0.728 121.913 121.300 -0.192 0.000 2.379 58 W HA -0.184 4.476 4.660 -0.001 0.000 0.307 58 W C 2.402 178.696 176.519 -0.375 0.000 1.200 58 W CA 2.034 59.150 57.345 -0.382 0.000 1.297 58 W CB -0.280 28.668 29.460 -0.854 0.000 1.140 58 W HN 0.460 nan 8.180 nan 0.000 0.507 59 Q N -0.843 118.806 119.800 -0.251 0.000 2.061 59 Q HA -0.203 4.136 4.340 -0.003 0.000 0.204 59 Q C 2.054 177.838 176.000 -0.360 0.000 0.984 59 Q CA 2.376 57.977 55.803 -0.336 0.000 0.846 59 Q CB -0.857 27.830 28.738 -0.085 0.000 0.902 59 Q HN 0.213 nan 8.270 nan 0.000 0.421 60 T N 1.562 115.927 114.554 -0.315 0.000 2.746 60 T HA -0.097 4.251 4.350 -0.003 0.000 0.267 60 T C 1.856 176.402 174.700 -0.257 0.000 1.039 60 T CA 0.955 62.906 62.100 -0.248 0.000 1.142 60 T CB -0.116 68.597 68.868 -0.258 0.000 0.866 60 T HN 0.177 nan 8.240 nan 0.000 0.444 61 L N 0.166 121.162 121.223 -0.379 0.000 2.209 61 L HA 0.118 4.456 4.340 -0.003 0.000 0.207 61 L C 2.762 179.402 176.870 -0.383 0.000 1.094 61 L CA 0.694 55.326 54.840 -0.347 0.000 0.790 61 L CB -0.340 41.498 42.059 -0.368 0.000 0.932 61 L HN 0.081 nan 8.230 nan 0.000 0.447 62 R N -0.190 119.926 120.500 -0.639 0.000 2.073 62 R HA -0.099 4.239 4.340 -0.003 0.000 0.229 62 R C 1.301 177.374 176.300 -0.379 0.000 1.120 62 R CA 0.983 56.667 56.100 -0.694 0.000 0.967 62 R CB -0.463 28.994 30.300 -1.405 0.000 0.862 62 R HN 0.160 nan 8.270 nan 0.000 0.436 63 H N 1.267 120.115 119.070 -0.370 0.000 2.878 63 H HA 0.108 4.662 4.556 -0.003 0.000 0.290 63 H C -1.900 173.392 175.328 -0.061 0.000 1.065 63 H CA -2.145 53.795 56.048 -0.180 0.000 1.477 63 H CB 1.446 31.124 29.762 -0.140 0.000 1.484 63 H HN 0.016 nan 8.280 nan 0.000 0.504 64 P HA -0.189 nan 4.420 nan 0.000 0.216 64 P C 1.676 179.273 177.300 0.496 0.000 1.154 64 P CA 1.284 64.553 63.100 0.282 0.000 0.865 64 P CB 0.322 32.187 31.700 0.275 0.000 0.789 65 L N -2.533 119.054 121.223 0.608 0.000 2.131 65 L HA -0.054 4.285 4.340 -0.003 0.000 0.206 65 L C 2.513 179.524 176.870 0.235 0.000 1.087 65 L CA 1.248 56.333 54.840 0.408 0.000 0.767 65 L CB -0.782 41.510 42.059 0.389 0.000 0.917 65 L HN -0.011 nan 8.230 nan 0.000 0.441 66 M N -0.526 119.141 119.600 0.111 0.000 2.159 66 M HA -0.211 4.268 4.480 -0.003 0.000 0.263 66 M C 2.477 178.871 176.300 0.157 0.000 1.063 66 M CA 1.585 56.890 55.300 0.008 0.000 1.110 66 M CB -0.439 32.076 32.600 -0.142 0.000 1.374 66 M HN 0.178 nan 8.290 nan 0.000 0.411 67 R N 0.600 121.219 120.500 0.198 0.000 2.081 67 R HA -0.142 4.196 4.340 -0.003 0.000 0.235 67 R C 2.158 178.707 176.300 0.414 0.000 1.131 67 R CA 1.688 57.939 56.100 0.252 0.000 0.960 67 R CB -0.233 30.139 30.300 0.120 0.000 0.856 67 R HN 0.358 nan 8.270 nan 0.000 0.436 68 A N 1.002 124.099 122.820 0.463 0.000 1.877 68 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 68 A C 1.917 179.643 177.584 0.237 0.000 1.186 68 A CA 1.648 53.919 52.037 0.390 0.000 0.620 68 A CB -0.462 18.674 19.000 0.227 0.000 0.822 68 A HN 0.496 nan 8.150 nan 0.000 0.443 69 E N -1.784 118.536 120.200 0.199 0.000 2.110 69 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 69 E C 1.838 178.541 176.600 0.173 0.000 0.988 69 E CA 1.482 57.971 56.400 0.147 0.000 0.804 69 E CB -0.289 29.482 29.700 0.118 0.000 0.745 69 E HN 0.781 nan 8.360 nan 0.000 0.458 70 Y N 0.909 121.277 120.300 0.113 0.000 2.163 70 Y HA -0.173 4.376 4.550 -0.001 0.000 0.288 70 Y C 2.067 178.050 175.900 0.138 0.000 1.136 70 Y CA 1.018 59.179 58.100 0.101 0.000 1.147 70 Y CB -0.288 38.233 38.460 0.102 0.000 0.987 70 Y HN 0.037 nan 8.280 nan 0.000 0.509 71 L N 0.124 121.444 121.223 0.161 0.000 2.042 71 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 71 L C 2.122 178.962 176.870 -0.051 0.000 1.076 71 L CA 1.750 56.649 54.840 0.098 0.000 0.749 71 L CB -0.897 41.338 42.059 0.294 0.000 0.893 71 L HN 0.348 nan 8.230 nan 0.000 0.432 72 L N -0.811 120.410 121.223 -0.004 0.000 2.083 72 L HA -0.189 4.150 4.340 -0.003 0.000 0.209 72 L C 2.685 179.543 176.870 -0.021 0.000 1.083 72 L CA 1.397 56.213 54.840 -0.040 0.000 0.752 72 L CB -0.719 41.346 42.059 0.009 0.000 0.899 72 L HN 0.518 nan 8.230 nan 0.000 0.433 73 S N -0.073 115.586 115.700 -0.069 0.000 2.419 73 S HA -0.146 4.322 4.470 -0.003 0.000 0.233 73 S C 1.859 176.326 174.600 -0.223 0.000 1.016 73 S CA 0.865 59.004 58.200 -0.102 0.000 0.974 73 S CB -0.606 62.533 63.200 -0.102 0.000 0.786 73 S HN 0.413 nan 8.310 nan 0.000 0.492 74 L N 0.312 121.311 121.223 -0.373 0.000 2.465 74 L HA 0.073 4.412 4.340 -0.003 0.000 0.224 74 L C 1.959 178.488 176.870 -0.568 0.000 1.145 74 L CA 0.852 55.407 54.840 -0.475 0.000 0.834 74 L CB -0.467 41.258 42.059 -0.556 0.000 0.944 74 L HN 0.449 nan 8.230 nan 0.000 0.451 75 H N -0.771 118.089 119.070 -0.350 0.000 2.594 75 H HA 0.231 4.787 4.556 -0.000 0.000 0.279 75 H C 1.444 176.685 175.328 -0.145 0.000 1.042 75 H CA 0.813 56.621 56.048 -0.399 0.000 1.177 75 H CB 1.110 30.270 29.762 -1.003 0.000 1.524 75 H HN 0.358 nan 8.280 nan 0.000 0.537 76 G N 0.809 109.583 108.800 -0.044 0.000 2.179 76 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.220 76 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.220 76 G C -0.237 174.554 174.900 -0.181 0.000 0.990 76 G CA -0.453 44.584 45.100 -0.106 0.000 0.646 76 G HN 0.147 nan 8.290 nan 0.000 0.517 77 F N 1.946 121.847 119.950 -0.082 0.000 2.410 77 F HA 0.553 5.074 4.527 -0.011 0.000 0.349 77 F C -0.276 175.500 175.800 -0.039 0.000 1.117 77 F CA -1.116 56.856 58.000 -0.046 0.000 1.104 77 F CB 1.572 40.552 39.000 -0.034 0.000 1.122 77 F HN -0.145 nan 8.300 nan 0.000 0.483 78 D N 4.738 125.194 120.400 0.093 0.000 2.479 78 D HA 0.246 4.885 4.640 -0.003 0.000 0.247 78 D C 0.865 177.220 176.300 0.092 0.000 1.119 78 D CA -0.182 53.859 54.000 0.069 0.000 0.922 78 D CB 1.127 41.941 40.800 0.023 0.000 1.014 78 D HN 0.285 nan 8.370 nan 0.000 0.510 79 L N 1.354 122.639 121.223 0.105 0.000 2.362 79 L HA -0.008 4.330 4.340 -0.003 0.000 0.219 79 L C 2.263 179.176 176.870 0.071 0.000 1.134 79 L CA 0.868 55.764 54.840 0.094 0.000 0.807 79 L CB -0.425 41.683 42.059 0.083 0.000 0.927 79 L HN 0.377 nan 8.230 nan 0.000 0.447 80 A N -1.887 120.969 122.820 0.059 0.000 2.248 80 A HA 0.003 4.321 4.320 -0.003 0.000 0.210 80 A C 1.453 179.063 177.584 0.043 0.000 1.174 80 A CA 0.720 52.783 52.037 0.043 0.000 0.750 80 A CB -0.344 18.680 19.000 0.039 0.000 0.780 80 A HN 0.303 nan 8.150 nan 0.000 0.478 81 S N -1.615 114.118 115.700 0.055 0.000 2.549 81 S HA 0.512 4.980 4.470 -0.003 0.000 0.297 81 S C 0.662 175.307 174.600 0.075 0.000 1.115 81 S CA 0.385 58.618 58.200 0.055 0.000 1.059 81 S CB 1.509 64.739 63.200 0.050 0.000 1.046 81 S HN 0.567 nan 8.310 nan 0.000 0.506 82 E N 2.419 122.660 120.200 0.069 0.000 2.437 82 E HA 0.112 4.460 4.350 -0.003 0.000 0.189 82 E C 1.444 178.096 176.600 0.086 0.000 1.054 82 E CA 0.382 56.832 56.400 0.084 0.000 0.874 82 E CB -0.542 29.200 29.700 0.069 0.000 1.011 82 E HN 0.812 nan 8.360 nan 0.000 0.474 83 Q N -0.214 119.638 119.800 0.086 0.000 2.181 83 Q HA -0.179 4.159 4.340 -0.003 0.000 0.205 83 Q C 0.667 176.731 176.000 0.107 0.000 0.980 83 Q CA 1.268 57.118 55.803 0.077 0.000 0.862 83 Q CB -0.005 28.774 28.738 0.069 0.000 0.905 83 Q HN 0.660 nan 8.270 nan 0.000 0.429 84 H N 0.578 119.684 119.070 0.059 0.000 2.379 84 H HA 0.198 4.746 4.556 -0.012 0.000 0.229 84 H C -0.910 174.471 175.328 0.088 0.000 1.423 84 H CA -0.052 56.039 56.048 0.072 0.000 1.375 84 H CB 0.176 29.991 29.762 0.089 0.000 1.592 84 H HN 0.120 nan 8.280 nan 0.000 0.507 85 T N 0.520 115.181 114.554 0.179 0.000 2.663 85 T HA 0.047 4.395 4.350 -0.003 0.000 0.325 85 T C 0.399 175.232 174.700 0.221 0.000 1.059 85 T CA -0.285 61.934 62.100 0.199 0.000 1.039 85 T CB 0.390 69.349 68.868 0.151 0.000 0.996 85 T HN 0.182 nan 8.240 nan 0.000 0.539 86 V N 4.381 124.425 119.914 0.216 0.000 2.403 86 V HA 0.196 4.314 4.120 -0.003 0.000 0.265 86 V C 0.970 177.127 176.094 0.104 0.000 1.034 86 V CA 0.381 62.772 62.300 0.152 0.000 1.036 86 V CB -0.139 31.756 31.823 0.121 0.000 1.032 86 V HN 0.681 nan 8.190 nan 0.000 0.478 87 R N 3.716 124.272 120.500 0.093 0.000 3.436 87 R HA 0.341 4.680 4.340 -0.003 0.000 0.247 87 R C -0.558 175.774 176.300 0.053 0.000 1.434 87 R CA -0.273 55.860 56.100 0.055 0.000 1.543 87 R CB 0.200 30.515 30.300 0.025 0.000 1.289 87 R HN 0.667 nan 8.270 nan 0.000 0.664 88 D N 0.525 120.963 120.400 0.064 0.000 2.319 88 D HA -0.018 4.620 4.640 -0.003 0.000 0.237 88 D C 1.014 177.368 176.300 0.091 0.000 1.353 88 D CA -0.330 53.713 54.000 0.072 0.000 0.992 88 D CB 1.151 41.994 40.800 0.072 0.000 1.368 88 D HN 0.303 nan 8.370 nan 0.000 0.564 89 T N 0.195 114.779 114.554 0.050 0.000 2.881 89 T HA -0.043 4.305 4.350 -0.003 0.000 0.270 89 T C 1.829 176.541 174.700 0.020 0.000 1.068 89 T CA 1.113 63.228 62.100 0.027 0.000 1.131 89 T CB 0.031 68.906 68.868 0.012 0.000 0.871 89 T HN 0.259 nan 8.240 nan 0.000 0.479 90 A N 1.038 123.883 122.820 0.042 0.000 1.898 90 A HA 0.140 4.459 4.320 -0.003 0.000 0.216 90 A C 1.999 179.604 177.584 0.034 0.000 1.181 90 A CA 1.273 53.330 52.037 0.033 0.000 0.620 90 A CB -1.079 17.948 19.000 0.045 0.000 0.819 90 A HN 0.524 nan 8.150 nan 0.000 0.442 91 F N 0.777 120.695 119.950 -0.053 0.000 2.102 91 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 91 F C 1.877 177.609 175.800 -0.113 0.000 1.105 91 F CA 1.631 59.587 58.000 -0.073 0.000 1.239 91 F CB -0.303 38.649 39.000 -0.080 0.000 0.991 91 F HN 0.130 nan 8.300 nan 0.000 0.474 92 L N -0.409 120.714 121.223 -0.167 0.000 2.079 92 L HA -0.274 4.064 4.340 -0.003 0.000 0.210 92 L C 2.599 179.310 176.870 -0.264 0.000 1.081 92 L CA 1.590 56.256 54.840 -0.291 0.000 0.752 92 L CB -0.682 41.305 42.059 -0.120 0.000 0.896 92 L HN 0.265 nan 8.230 nan 0.000 0.433 93 M N -0.762 118.741 119.600 -0.161 0.000 2.132 93 M HA -0.215 4.264 4.480 -0.003 0.000 0.263 93 M C 2.281 178.492 176.300 -0.148 0.000 1.065 93 M CA 1.555 56.784 55.300 -0.118 0.000 1.122 93 M CB -0.336 32.225 32.600 -0.065 0.000 1.365 93 M HN 0.250 nan 8.290 nan 0.000 0.411 94 E N 0.142 120.224 120.200 -0.196 0.000 2.085 94 E HA -0.249 4.100 4.350 -0.003 0.000 0.194 94 E C 1.964 178.425 176.600 -0.232 0.000 0.994 94 E CA 1.233 57.519 56.400 -0.189 0.000 0.801 94 E CB 0.134 29.712 29.700 -0.205 0.000 0.743 94 E HN 0.449 nan 8.360 nan 0.000 0.453 95 Q N 0.184 119.734 119.800 -0.416 0.000 2.119 95 Q HA -0.105 4.234 4.340 -0.003 0.000 0.201 95 Q C 2.426 178.343 176.000 -0.138 0.000 0.972 95 Q CA 0.865 56.471 55.803 -0.329 0.000 0.847 95 Q CB -0.203 28.212 28.738 -0.538 0.000 0.903 95 Q HN 0.417 nan 8.270 nan 0.000 0.433 96 L N 0.375 121.517 121.223 -0.135 0.000 2.072 96 L HA -0.141 4.197 4.340 -0.003 0.000 0.205 96 L C 2.259 179.111 176.870 -0.031 0.000 1.079 96 L CA 0.962 55.766 54.840 -0.061 0.000 0.752 96 L CB -0.280 41.743 42.059 -0.060 0.000 0.906 96 L HN 0.223 nan 8.230 nan 0.000 0.436 97 E N 0.192 120.369 120.200 -0.038 0.000 2.110 97 E HA -0.213 4.136 4.350 -0.003 0.000 0.193 97 E C 2.317 178.938 176.600 0.035 0.000 0.988 97 E CA 1.063 57.458 56.400 -0.007 0.000 0.804 97 E CB -0.092 29.601 29.700 -0.012 0.000 0.745 97 E HN 0.461 nan 8.360 nan 0.000 0.458 98 L N 0.295 121.555 121.223 0.061 0.000 2.093 98 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 98 L C 2.525 179.509 176.870 0.191 0.000 1.085 98 L CA 0.991 55.950 54.840 0.200 0.000 0.755 98 L CB -0.249 41.925 42.059 0.192 0.000 0.904 98 L HN 0.018 nan 8.230 nan 0.000 0.435 99 R N -0.037 120.521 120.500 0.097 0.000 2.115 99 R HA -0.134 4.204 4.340 -0.003 0.000 0.230 99 R C 2.166 178.457 176.300 -0.015 0.000 1.111 99 R CA 1.096 57.227 56.100 0.051 0.000 0.976 99 R CB -0.131 30.198 30.300 0.047 0.000 0.870 99 R HN 0.427 nan 8.270 nan 0.000 0.445 100 E N 0.374 120.567 120.200 -0.012 0.000 2.077 100 E HA -0.243 4.106 4.350 -0.003 0.000 0.193 100 E C 1.890 178.449 176.600 -0.068 0.000 0.989 100 E CA 1.158 57.538 56.400 -0.032 0.000 0.800 100 E CB 0.009 29.698 29.700 -0.019 0.000 0.746 100 E HN 0.387 nan 8.360 nan 0.000 0.452 101 E N 0.829 120.988 120.200 -0.068 0.000 2.077 101 E HA -0.220 4.129 4.350 -0.003 0.000 0.193 101 E C 2.152 178.552 176.600 -0.334 0.000 0.989 101 E CA 0.682 57.003 56.400 -0.132 0.000 0.800 101 E CB 0.005 29.690 29.700 -0.024 0.000 0.746 101 E HN 0.103 nan 8.360 nan 0.000 0.452 102 L N 1.584 122.523 121.223 -0.473 0.000 2.083 102 L HA -0.171 4.168 4.340 -0.003 0.000 0.209 102 L C 1.541 178.243 176.870 -0.281 0.000 1.083 102 L CA 1.971 56.460 54.840 -0.584 0.000 0.752 102 L CB -0.411 41.371 42.059 -0.461 0.000 0.899 102 L HN 0.109 nan 8.230 nan 0.000 0.433 103 D N -0.349 119.949 120.400 -0.170 0.000 2.144 103 D HA -0.186 4.453 4.640 -0.003 0.000 0.199 103 D C 2.070 178.308 176.300 -0.104 0.000 0.984 103 D CA 1.407 55.343 54.000 -0.106 0.000 0.834 103 D CB 0.003 40.763 40.800 -0.066 0.000 0.955 103 D HN 0.534 nan 8.370 nan 0.000 0.465 104 E N 0.175 120.307 120.200 -0.114 0.000 2.072 104 E HA -0.077 4.272 4.350 -0.003 0.000 0.191 104 E C 2.335 178.873 176.600 -0.103 0.000 0.985 104 E CA 0.386 56.732 56.400 -0.091 0.000 0.801 104 E CB 0.001 29.654 29.700 -0.079 0.000 0.750 104 E HN 0.288 nan 8.360 nan 0.000 0.452 105 I N 1.248 121.726 120.570 -0.153 0.000 2.286 105 I HA -0.269 3.899 4.170 -0.003 0.000 0.248 105 I C 2.659 178.707 176.117 -0.114 0.000 1.115 105 I CA 1.174 62.387 61.300 -0.146 0.000 1.392 105 I CB -0.174 37.689 38.000 -0.228 0.000 1.065 105 I HN 0.154 nan 8.210 nan 0.000 0.418 106 E N 0.721 120.849 120.200 -0.119 0.000 2.047 106 E HA -0.320 4.029 4.350 -0.003 0.000 0.191 106 E C 2.181 178.742 176.600 -0.064 0.000 0.987 106 E CA 1.284 57.632 56.400 -0.086 0.000 0.799 106 E CB -0.011 29.641 29.700 -0.079 0.000 0.752 106 E HN 0.293 nan 8.360 nan 0.000 0.449 107 Q N 0.625 120.388 119.800 -0.061 0.000 2.135 107 Q HA -0.111 4.227 4.340 -0.003 0.000 0.204 107 Q C 1.592 177.567 176.000 -0.042 0.000 0.981 107 Q CA 2.091 57.866 55.803 -0.046 0.000 0.856 107 Q CB -0.377 28.335 28.738 -0.043 0.000 0.902 107 Q HN 0.314 nan 8.270 nan 0.000 0.425 108 A N -0.669 122.122 122.820 -0.048 0.000 2.238 108 A HA 0.166 4.484 4.320 -0.003 0.000 0.210 108 A C 0.241 177.800 177.584 -0.042 0.000 1.179 108 A CA 0.445 52.458 52.037 -0.041 0.000 0.827 108 A CB 0.003 18.979 19.000 -0.040 0.000 0.856 108 A HN 0.344 nan 8.150 nan 0.000 0.488 109 K N 0.824 121.195 120.400 -0.049 0.000 3.156 109 K HA -0.164 4.155 4.320 -0.003 0.000 0.266 109 K C -0.525 176.046 176.600 -0.048 0.000 0.966 109 K CA 1.005 57.261 56.287 -0.051 0.000 0.719 109 K CB -1.607 30.866 32.500 -0.045 0.000 1.333 109 K HN 0.547 nan 8.250 nan 0.000 0.468 110 D N 0.857 121.227 120.400 -0.049 0.000 2.422 110 D HA 0.062 4.700 4.640 -0.003 0.000 0.227 110 D C 0.695 176.973 176.300 -0.037 0.000 1.190 110 D CA -0.049 53.927 54.000 -0.039 0.000 0.905 110 D CB 0.539 41.317 40.800 -0.036 0.000 1.034 110 D HN 0.323 nan 8.370 nan 0.000 0.507 111 E N 2.032 122.210 120.200 -0.037 0.000 2.077 111 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 111 E C 1.835 178.427 176.600 -0.014 0.000 0.989 111 E CA 1.150 57.529 56.400 -0.035 0.000 0.800 111 E CB 0.124 29.796 29.700 -0.046 0.000 0.746 111 E HN 0.555 nan 8.360 nan 0.000 0.452 112 A N 1.538 124.353 122.820 -0.007 0.000 1.902 112 A HA -0.182 4.137 4.320 -0.003 0.000 0.217 112 A C 2.094 179.690 177.584 0.021 0.000 1.181 112 A CA 1.180 53.221 52.037 0.006 0.000 0.623 112 A CB -0.326 18.677 19.000 0.005 0.000 0.818 112 A HN 0.054 nan 8.150 nan 0.000 0.443 113 R N -1.350 119.159 120.500 0.015 0.000 2.090 113 R HA -0.058 4.280 4.340 -0.003 0.000 0.228 113 R C 2.079 178.418 176.300 0.064 0.000 1.110 113 R CA 1.280 57.400 56.100 0.033 0.000 0.973 113 R CB -0.501 29.801 30.300 0.004 0.000 0.869 113 R HN 0.501 nan 8.270 nan 0.000 0.440 114 L N 1.639 122.881 121.223 0.032 0.000 2.046 114 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 114 L C 2.164 179.104 176.870 0.117 0.000 1.077 114 L CA 1.826 56.703 54.840 0.061 0.000 0.747 114 L CB -0.538 41.523 42.059 0.003 0.000 0.896 114 L HN 0.145 nan 8.230 nan 0.000 0.432 115 E N -1.292 118.949 120.200 0.068 0.000 2.058 115 E HA -0.264 4.085 4.350 -0.003 0.000 0.194 115 E C 2.256 178.902 176.600 0.077 0.000 0.997 115 E CA 1.437 57.874 56.400 0.062 0.000 0.801 115 E CB -0.207 29.515 29.700 0.036 0.000 0.746 115 E HN 0.559 nan 8.360 nan 0.000 0.450 116 S N -0.684 115.067 115.700 0.085 0.000 2.368 116 S HA -0.170 4.298 4.470 -0.003 0.000 0.224 116 S C 1.742 176.405 174.600 0.105 0.000 1.029 116 S CA 1.069 59.317 58.200 0.080 0.000 0.988 116 S CB -0.506 62.739 63.200 0.076 0.000 0.838 116 S HN 0.459 nan 8.310 nan 0.000 0.462 117 F N 1.890 121.843 119.950 0.006 0.000 2.102 117 F HA 0.003 4.529 4.527 -0.002 0.000 0.298 117 F C 1.878 177.687 175.800 0.015 0.000 1.105 117 F CA 1.645 59.650 58.000 0.010 0.000 1.239 117 F CB -0.396 38.607 39.000 0.005 0.000 0.991 117 F HN 0.222 nan 8.300 nan 0.000 0.474 118 I N 0.274 120.925 120.570 0.135 0.000 2.226 118 I HA -0.329 3.840 4.170 -0.003 0.000 0.245 118 I C 2.526 178.616 176.117 -0.045 0.000 1.100 118 I CA 1.711 63.029 61.300 0.029 0.000 1.374 118 I CB -0.562 37.487 38.000 0.083 0.000 1.057 118 I HN 0.119 nan 8.210 nan 0.000 0.413 119 K N 1.141 121.533 120.400 -0.014 0.000 2.057 119 K HA -0.193 4.126 4.320 -0.003 0.000 0.207 119 K C 2.307 178.879 176.600 -0.047 0.000 1.049 119 K CA 1.450 57.726 56.287 -0.017 0.000 0.931 119 K CB -0.001 32.501 32.500 0.004 0.000 0.714 119 K HN 0.181 nan 8.250 nan 0.000 0.440 120 R N -0.062 120.387 120.500 -0.086 0.000 2.075 120 R HA -0.070 4.269 4.340 -0.003 0.000 0.232 120 R C 2.286 178.496 176.300 -0.151 0.000 1.126 120 R CA 1.298 57.332 56.100 -0.111 0.000 0.963 120 R CB -0.215 30.008 30.300 -0.128 0.000 0.858 120 R HN 0.042 nan 8.270 nan 0.000 0.435 121 V N 1.378 121.131 119.914 -0.268 0.000 2.358 121 V HA -0.228 3.891 4.120 -0.003 0.000 0.246 121 V C 2.004 178.075 176.094 -0.039 0.000 1.047 121 V CA 1.682 63.849 62.300 -0.223 0.000 1.035 121 V CB -0.321 31.279 31.823 -0.372 0.000 0.658 121 V HN 0.291 nan 8.190 nan 0.000 0.452 122 K N 0.125 120.503 120.400 -0.037 0.000 2.057 122 K HA -0.216 4.102 4.320 -0.003 0.000 0.207 122 K C 2.264 178.919 176.600 0.091 0.000 1.049 122 K CA 1.543 57.847 56.287 0.028 0.000 0.931 122 K CB -0.208 32.287 32.500 -0.009 0.000 0.714 122 K HN 0.326 nan 8.250 nan 0.000 0.440 123 K N 1.122 121.547 120.400 0.041 0.000 2.057 123 K HA -0.133 4.186 4.320 -0.003 0.000 0.207 123 K C 2.191 178.830 176.600 0.065 0.000 1.049 123 K CA 1.359 57.673 56.287 0.046 0.000 0.931 123 K CB -0.025 32.485 32.500 0.016 0.000 0.714 123 K HN 0.058 nan 8.250 nan 0.000 0.440 124 M N -0.162 119.473 119.600 0.058 0.000 2.229 124 M HA -0.112 4.367 4.480 -0.003 0.000 0.264 124 M C 1.789 178.157 176.300 0.112 0.000 1.063 124 M CA 1.310 56.649 55.300 0.065 0.000 1.114 124 M CB -0.110 32.516 32.600 0.044 0.000 1.387 124 M HN 0.220 nan 8.290 nan 0.000 0.420 125 F N 1.218 121.184 119.950 0.026 0.000 2.102 125 F HA -0.260 4.267 4.527 0.001 0.000 0.298 125 F C 1.710 177.556 175.800 0.077 0.000 1.105 125 F CA 2.012 60.048 58.000 0.059 0.000 1.239 125 F CB -0.346 38.680 39.000 0.043 0.000 0.991 125 F HN 0.203 nan 8.300 nan 0.000 0.474 126 D N -0.504 120.018 120.400 0.202 0.000 2.144 126 D HA -0.144 4.495 4.640 -0.003 0.000 0.199 126 D C 2.292 178.617 176.300 0.042 0.000 0.984 126 D CA 1.889 55.955 54.000 0.109 0.000 0.834 126 D CB -0.698 40.168 40.800 0.110 0.000 0.955 126 D HN 0.294 nan 8.370 nan 0.000 0.465 127 T N 0.621 115.190 114.554 0.025 0.000 2.777 127 T HA -0.060 4.289 4.350 -0.003 0.000 0.266 127 T C 1.992 176.666 174.700 -0.043 0.000 1.040 127 T CA 0.736 62.836 62.100 -0.000 0.000 1.141 127 T CB 0.063 68.934 68.868 0.005 0.000 0.868 127 T HN 0.127 nan 8.240 nan 0.000 0.444 128 R N 0.018 120.472 120.500 -0.078 0.000 2.115 128 R HA -0.041 4.298 4.340 -0.003 0.000 0.230 128 R C 2.453 178.627 176.300 -0.209 0.000 1.111 128 R CA 0.868 56.887 56.100 -0.135 0.000 0.976 128 R CB -0.344 29.875 30.300 -0.134 0.000 0.870 128 R HN 0.503 nan 8.270 nan 0.000 0.445 129 H N 1.382 120.249 119.070 -0.338 0.000 2.357 129 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 129 H C 1.592 176.799 175.328 -0.201 0.000 1.082 129 H CA 1.631 57.480 56.048 -0.332 0.000 1.342 129 H CB 0.323 29.877 29.762 -0.346 0.000 1.389 129 H HN 0.263 nan 8.280 nan 0.000 0.511 130 Q N -0.033 119.747 119.800 -0.033 0.000 2.124 130 Q HA -0.133 4.205 4.340 -0.003 0.000 0.202 130 Q C 2.531 178.443 176.000 -0.146 0.000 0.977 130 Q CA 1.329 57.106 55.803 -0.043 0.000 0.850 130 Q CB -0.041 28.701 28.738 0.007 0.000 0.901 130 Q HN 0.289 nan 8.270 nan 0.000 0.429 131 L N 0.326 121.454 121.223 -0.158 0.000 2.046 131 L HA -0.158 4.181 4.340 -0.003 0.000 0.208 131 L C 2.187 178.914 176.870 -0.240 0.000 1.077 131 L CA 1.676 56.414 54.840 -0.170 0.000 0.747 131 L CB -0.393 41.578 42.059 -0.147 0.000 0.896 131 L HN 0.263 nan 8.230 nan 0.000 0.432 132 M N -1.709 117.696 119.600 -0.325 0.000 2.117 132 M HA -0.178 4.300 4.480 -0.003 0.000 0.262 132 M C 1.986 178.019 176.300 -0.446 0.000 1.065 132 M CA 1.909 56.972 55.300 -0.395 0.000 1.114 132 M CB -0.065 32.244 32.600 -0.485 0.000 1.361 132 M HN 0.169 nan 8.290 nan 0.000 0.408 133 V N 0.853 120.469 119.914 -0.497 0.000 2.343 133 V HA -0.277 3.841 4.120 -0.003 0.000 0.247 133 V C 1.979 177.934 176.094 -0.231 0.000 1.051 133 V CA 2.198 64.260 62.300 -0.397 0.000 1.036 133 V CB -0.897 30.791 31.823 -0.226 0.000 0.654 133 V HN 0.544 nan 8.190 nan 0.000 0.451 134 E N -0.292 119.789 120.200 -0.199 0.000 2.077 134 E HA -0.257 4.092 4.350 -0.003 0.000 0.193 134 E C 2.347 178.827 176.600 -0.201 0.000 0.989 134 E CA 1.313 57.616 56.400 -0.161 0.000 0.800 134 E CB -0.163 29.456 29.700 -0.136 0.000 0.746 134 E HN 0.664 nan 8.360 nan 0.000 0.452 135 Q N 0.205 119.863 119.800 -0.236 0.000 2.167 135 Q HA -0.095 4.244 4.340 -0.003 0.000 0.202 135 Q C 2.246 178.044 176.000 -0.337 0.000 0.970 135 Q CA 0.798 56.437 55.803 -0.274 0.000 0.855 135 Q CB 0.042 28.622 28.738 -0.262 0.000 0.911 135 Q HN 0.304 nan 8.270 nan 0.000 0.438 136 L N 0.238 121.293 121.223 -0.280 0.000 2.056 136 L HA -0.182 4.156 4.340 -0.003 0.000 0.207 136 L C 2.017 178.744 176.870 -0.238 0.000 1.078 136 L CA 1.166 55.880 54.840 -0.210 0.000 0.749 136 L CB -0.260 41.740 42.059 -0.099 0.000 0.901 136 L HN 0.226 nan 8.230 nan 0.000 0.433 137 D N 0.078 120.369 120.400 -0.182 0.000 2.144 137 D HA -0.189 4.449 4.640 -0.003 0.000 0.199 137 D C 1.788 177.955 176.300 -0.221 0.000 0.984 137 D CA 1.059 54.974 54.000 -0.141 0.000 0.834 137 D CB 0.095 40.838 40.800 -0.096 0.000 0.955 137 D HN 0.144 nan 8.370 nan 0.000 0.465 138 N N 0.608 119.137 118.700 -0.285 0.000 2.494 138 N HA -0.058 4.680 4.740 -0.003 0.000 0.182 138 N C -0.089 175.128 175.510 -0.488 0.000 1.076 138 N CA 0.525 53.387 53.050 -0.312 0.000 0.908 138 N CB 0.085 38.409 38.487 -0.272 0.000 0.967 138 N HN 0.364 nan 8.380 nan 0.000 0.449 139 E N -1.087 118.644 120.200 -0.783 0.000 2.791 139 E HA -0.157 4.192 4.350 -0.003 0.000 0.271 139 E C -0.816 174.866 176.600 -1.530 0.000 1.044 139 E CA 0.804 56.289 56.400 -1.525 0.000 0.814 139 E CB -2.024 27.133 29.700 -0.905 0.000 1.400 139 E HN 0.413 nan 8.360 nan 0.000 0.423 140 T N -2.716 111.256 114.554 -0.970 0.000 3.316 140 T HA 0.290 4.639 4.350 -0.003 0.000 0.341 140 T C 0.800 175.137 174.700 -0.606 0.000 1.397 140 T CA -0.624 61.093 62.100 -0.638 0.000 1.085 140 T CB -0.408 68.234 68.868 -0.377 0.000 1.160 140 T HN 0.275 nan 8.240 nan 0.000 0.694 141 W N 1.542 122.621 121.300 -0.369 0.000 2.338 141 W HA -0.077 4.584 4.660 0.001 0.000 0.304 141 W C 2.037 177.993 176.519 -0.938 0.000 1.212 141 W CA 0.867 57.804 57.345 -0.679 0.000 1.264 141 W CB -0.323 28.663 29.460 -0.788 0.000 1.142 141 W HN 0.542 nan 8.180 nan 0.000 0.512 142 D N 0.333 120.464 120.400 -0.449 0.000 2.123 142 D HA -0.207 4.431 4.640 -0.003 0.000 0.196 142 D C 2.214 178.370 176.300 -0.240 0.000 0.992 142 D CA 2.204 56.048 54.000 -0.260 0.000 0.833 142 D CB -0.313 40.545 40.800 0.096 0.000 0.954 142 D HN 0.020 nan 8.370 nan 0.000 0.455 143 A N 0.453 123.145 122.820 -0.214 0.000 1.873 143 A HA 0.066 4.384 4.320 -0.003 0.000 0.215 143 A C 2.398 179.851 177.584 -0.219 0.000 1.186 143 A CA 2.028 53.952 52.037 -0.189 0.000 0.616 143 A CB -1.166 17.724 19.000 -0.183 0.000 0.823 143 A HN 0.333 nan 8.150 nan 0.000 0.442 144 A N -0.137 122.528 122.820 -0.257 0.000 1.940 144 A HA 0.123 4.441 4.320 -0.003 0.000 0.219 144 A C 2.464 179.921 177.584 -0.211 0.000 1.176 144 A CA 2.152 54.047 52.037 -0.237 0.000 0.631 144 A CB -0.928 17.948 19.000 -0.207 0.000 0.814 144 A HN 1.054 nan 8.150 nan 0.000 0.446 145 A N -0.398 122.276 122.820 -0.244 0.000 1.930 145 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 145 A C 1.848 179.360 177.584 -0.120 0.000 1.175 145 A CA 2.019 53.951 52.037 -0.175 0.000 0.627 145 A CB -0.599 18.280 19.000 -0.202 0.000 0.815 145 A HN 0.499 nan 8.150 nan 0.000 0.443 146 D N -1.093 119.221 120.400 -0.145 0.000 2.144 146 D HA -0.084 4.555 4.640 -0.003 0.000 0.200 146 D C 1.957 178.164 176.300 -0.155 0.000 0.978 146 D CA 1.756 55.689 54.000 -0.111 0.000 0.833 146 D CB -0.060 40.679 40.800 -0.101 0.000 0.961 146 D HN 0.356 nan 8.370 nan 0.000 0.470 147 T N -0.993 113.451 114.554 -0.183 0.000 2.788 147 T HA -0.178 4.171 4.350 -0.003 0.000 0.268 147 T C 2.138 176.738 174.700 -0.166 0.000 1.044 147 T CA 1.058 63.030 62.100 -0.212 0.000 1.139 147 T CB -0.681 68.054 68.868 -0.221 0.000 0.867 147 T HN 0.311 nan 8.240 nan 0.000 0.454 148 C N 1.690 120.913 119.300 -0.127 0.000 2.425 148 C HA -0.026 4.433 4.460 -0.003 0.000 0.277 148 C C 2.844 177.839 174.990 0.008 0.000 1.280 148 C CA 0.710 59.691 59.018 -0.061 0.000 1.744 148 C CB -1.001 26.716 27.740 -0.039 0.000 1.989 148 C HN 0.504 nan 8.230 nan 0.000 0.491 149 R N 0.425 120.933 120.500 0.014 0.000 2.075 149 R HA -0.089 4.250 4.340 -0.003 0.000 0.232 149 R C 2.361 178.784 176.300 0.205 0.000 1.126 149 R CA 1.426 57.588 56.100 0.104 0.000 0.963 149 R CB -0.250 30.132 30.300 0.136 0.000 0.858 149 R HN 0.574 nan 8.270 nan 0.000 0.435 150 K N 0.617 121.014 120.400 -0.005 0.000 2.097 150 K HA -0.112 4.207 4.320 -0.003 0.000 0.206 150 K C 2.051 178.789 176.600 0.229 0.000 1.049 150 K CA 1.140 57.348 56.287 -0.133 0.000 0.933 150 K CB -0.137 31.902 32.500 -0.768 0.000 0.717 150 K HN 0.143 nan 8.250 nan 0.000 0.442 151 L N 0.729 122.018 121.223 0.110 0.000 2.131 151 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 151 L C 2.464 179.556 176.870 0.371 0.000 1.092 151 L CA 0.997 55.948 54.840 0.184 0.000 0.759 151 L CB -0.300 41.756 42.059 -0.005 0.000 0.903 151 L HN 0.150 nan 8.230 nan 0.000 0.435 152 R N -0.595 120.059 120.500 0.257 0.000 2.092 152 R HA -0.120 4.218 4.340 -0.003 0.000 0.231 152 R C 2.282 178.675 176.300 0.155 0.000 1.119 152 R CA 1.390 57.590 56.100 0.166 0.000 0.970 152 R CB -0.637 29.672 30.300 0.015 0.000 0.864 152 R HN 0.279 nan 8.270 nan 0.000 0.440 153 F N 1.155 121.256 119.950 0.252 0.000 2.134 153 F HA -0.134 4.391 4.527 -0.002 0.000 0.299 153 F C 2.452 178.399 175.800 0.246 0.000 1.097 153 F CA 1.107 59.263 58.000 0.260 0.000 1.264 153 F CB -0.307 38.922 39.000 0.381 0.000 1.001 153 F HN -0.080 nan 8.300 nan 0.000 0.479 154 L N -0.387 121.146 121.223 0.516 0.000 2.093 154 L HA -0.222 4.117 4.340 -0.003 0.000 0.208 154 L C 2.032 179.083 176.870 0.302 0.000 1.085 154 L CA 1.544 56.629 54.840 0.408 0.000 0.755 154 L CB -0.539 41.814 42.059 0.491 0.000 0.904 154 L HN 0.115 nan 8.230 nan 0.000 0.435 155 D N 0.137 120.725 120.400 0.313 0.000 2.144 155 D HA -0.190 4.448 4.640 -0.003 0.000 0.199 155 D C 2.139 178.466 176.300 0.044 0.000 0.984 155 D CA 1.285 55.317 54.000 0.053 0.000 0.834 155 D CB 0.205 41.066 40.800 0.103 0.000 0.955 155 D HN 0.105 nan 8.370 nan 0.000 0.465 156 K N -0.487 119.974 120.400 0.101 0.000 2.097 156 K HA -0.108 4.211 4.320 -0.003 0.000 0.205 156 K C 2.022 178.679 176.600 0.094 0.000 1.050 156 K CA 0.675 57.007 56.287 0.076 0.000 0.938 156 K CB -0.183 32.357 32.500 0.067 0.000 0.718 156 K HN 0.169 nan 8.250 nan 0.000 0.442 157 L N 1.656 122.961 121.223 0.137 0.000 2.017 157 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 157 L C 2.366 179.315 176.870 0.133 0.000 1.073 157 L CA 1.644 56.577 54.840 0.155 0.000 0.745 157 L CB -0.443 41.725 42.059 0.181 0.000 0.894 157 L HN 0.045 nan 8.230 nan 0.000 0.432 158 R N -0.450 120.092 120.500 0.070 0.000 2.091 158 R HA -0.125 4.214 4.340 -0.003 0.000 0.238 158 R C 2.113 178.426 176.300 0.021 0.000 1.136 158 R CA 1.913 58.022 56.100 0.014 0.000 0.959 158 R CB -0.647 29.591 30.300 -0.103 0.000 0.856 158 R HN 0.508 nan 8.270 nan 0.000 0.437 159 S N 0.207 115.912 115.700 0.009 0.000 2.368 159 S HA -0.119 4.350 4.470 -0.003 0.000 0.225 159 S C 1.936 176.561 174.600 0.042 0.000 1.030 159 S CA 1.466 59.675 58.200 0.013 0.000 0.999 159 S CB -0.296 62.910 63.200 0.009 0.000 0.844 159 S HN 0.433 nan 8.310 nan 0.000 0.459 160 S N 1.354 117.091 115.700 0.061 0.000 2.368 160 S HA -0.066 4.402 4.470 -0.003 0.000 0.225 160 S C 2.053 176.695 174.600 0.071 0.000 1.030 160 S CA 1.170 59.409 58.200 0.064 0.000 0.999 160 S CB -0.433 62.812 63.200 0.075 0.000 0.844 160 S HN 0.542 nan 8.310 nan 0.000 0.459 161 A N 0.889 123.779 122.820 0.118 0.000 1.930 161 A HA -0.031 4.287 4.320 -0.003 0.000 0.217 161 A C 1.978 179.617 177.584 0.092 0.000 1.175 161 A CA 1.469 53.592 52.037 0.143 0.000 0.627 161 A CB -0.600 18.589 19.000 0.314 0.000 0.815 161 A HN 0.679 nan 8.150 nan 0.000 0.443 162 E N -0.441 119.803 120.200 0.074 0.000 2.208 162 E HA -0.175 4.174 4.350 -0.003 0.000 0.193 162 E C 2.202 178.835 176.600 0.056 0.000 0.988 162 E CA 0.996 57.431 56.400 0.058 0.000 0.828 162 E CB -0.119 29.606 29.700 0.041 0.000 0.763 162 E HN 0.723 nan 8.360 nan 0.000 0.478 163 Q N 0.249 120.078 119.800 0.048 0.000 2.123 163 Q HA -0.130 4.209 4.340 -0.003 0.000 0.199 163 Q C 2.273 178.291 176.000 0.030 0.000 0.966 163 Q CA 0.662 56.492 55.803 0.044 0.000 0.845 163 Q CB -0.047 28.713 28.738 0.036 0.000 0.907 163 Q HN 0.183 nan 8.270 nan 0.000 0.439 164 L N 1.363 122.596 121.223 0.018 0.000 2.083 164 L HA -0.195 4.143 4.340 -0.003 0.000 0.209 164 L C 2.181 179.033 176.870 -0.030 0.000 1.083 164 L CA 1.876 56.710 54.840 -0.009 0.000 0.752 164 L CB -0.411 41.635 42.059 -0.021 0.000 0.899 164 L HN 0.199 nan 8.230 nan 0.000 0.433 165 E N -0.613 119.577 120.200 -0.016 0.000 2.085 165 E HA -0.311 4.037 4.350 -0.003 0.000 0.194 165 E C 2.115 178.642 176.600 -0.122 0.000 0.994 165 E CA 1.546 57.911 56.400 -0.057 0.000 0.801 165 E CB -0.160 29.541 29.700 0.001 0.000 0.743 165 E HN 0.708 nan 8.360 nan 0.000 0.453 166 E N 0.509 120.714 120.200 0.008 0.000 2.106 166 E HA -0.215 4.133 4.350 -0.003 0.000 0.192 166 E C 2.076 178.685 176.600 0.014 0.000 0.984 166 E CA 1.004 57.471 56.400 0.112 0.000 0.806 166 E CB 0.008 29.832 29.700 0.207 0.000 0.750 166 E HN 0.076 nan 8.360 nan 0.000 0.458 167 K N 0.289 120.685 120.400 -0.007 0.000 2.211 167 K HA -0.077 4.241 4.320 -0.003 0.000 0.203 167 K C 1.749 178.309 176.600 -0.067 0.000 1.050 167 K CA 0.796 57.074 56.287 -0.015 0.000 0.945 167 K CB 0.078 32.572 32.500 -0.010 0.000 0.732 167 K HN 0.206 nan 8.250 nan 0.000 0.451 168 L N 0.958 122.103 121.223 -0.129 0.000 2.592 168 L HA 0.143 4.481 4.340 -0.003 0.000 0.227 168 L C 0.321 177.033 176.870 -0.264 0.000 1.127 168 L CA -0.038 54.709 54.840 -0.155 0.000 0.884 168 L CB -0.015 41.962 42.059 -0.136 0.000 1.065 168 L HN 0.207 nan 8.230 nan 0.000 0.457 169 L N -0.103 120.853 121.223 -0.446 0.000 4.040 169 L HA -0.254 4.085 4.340 -0.003 0.000 0.410 169 L C -0.021 176.251 176.870 -0.996 0.000 1.187 169 L CA 0.237 54.584 54.840 -0.822 0.000 0.956 169 L CB -1.643 40.270 42.059 -0.243 0.000 2.022 169 L HN 0.294 nan 8.230 nan 0.000 0.897 170 D N 0.627 120.535 120.400 -0.819 0.000 2.558 170 D HA 0.391 5.029 4.640 -0.003 0.000 0.221 170 D C 0.143 176.199 176.300 -0.406 0.000 1.143 170 D CA 0.020 53.749 54.000 -0.452 0.000 1.010 170 D CB 0.116 40.775 40.800 -0.235 0.000 1.068 170 D HN 0.114 nan 8.370 nan 0.000 0.511 171 F N 0.000 119.954 119.950 0.007 0.000 2.286 171 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 171 F CA 0.000 58.004 58.000 0.006 0.000 1.383 171 F CB 0.000 39.003 39.000 0.004 0.000 1.145 171 F HN 0.000 nan 8.300 nan 0.000 0.574