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 3bru_1_A DATA FIRST_RESID 24 DATA SEQUENCE DASLAHQSLI RAGLEHLTEK GYSSVGVDEI LKAARVPKGS FYHYFRNKAD DATA SEQUENCE FGLALIEAYD TYFARLLDQA FLDGSLAPLA RLRLFTRXAE EGXARHGFRR DATA SEQUENCE GCLVGNLGQE XGALPDDFRA ALIGVLETWQ RRTAQLFREA QACGELSADH DATA SEQUENCE DPDALAEAFW IGWEGAILRA KLELRPDPLH SFTRTFGRHF V 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.321 176.300 0.035 0.000 2.045 24 D CA 0.000 54.017 54.000 0.028 0.000 0.868 24 D CB 0.000 40.817 40.800 0.028 0.000 0.688 25 A N 1.215 124.053 122.820 0.031 0.000 1.948 25 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 25 A C 1.975 179.590 177.584 0.051 0.000 1.177 25 A CA 2.345 54.403 52.037 0.036 0.000 0.636 25 A CB -0.250 18.761 19.000 0.019 0.000 0.815 25 A HN 0.530 nan 8.150 nan 0.000 0.449 26 S N -0.863 114.865 115.700 0.046 0.000 2.555 26 S HA 0.147 4.617 4.470 -0.000 0.000 0.230 26 S C 1.247 175.887 174.600 0.066 0.000 0.978 26 S CA 0.872 59.105 58.200 0.055 0.000 0.934 26 S CB -0.347 62.878 63.200 0.041 0.000 0.766 26 S HN 0.430 nan 8.310 nan 0.000 0.533 27 L N 0.550 121.810 121.223 0.063 0.000 2.628 27 L HA 0.404 4.744 4.340 -0.000 0.000 0.229 27 L C 2.481 179.396 176.870 0.075 0.000 1.137 27 L CA 0.326 55.203 54.840 0.063 0.000 0.909 27 L CB -0.315 41.773 42.059 0.047 0.000 1.137 27 L HN 0.385 nan 8.230 nan 0.000 0.470 28 A N -0.157 122.722 122.820 0.099 0.000 1.883 28 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 28 A C 2.253 179.884 177.584 0.079 0.000 1.186 28 A CA 1.660 53.768 52.037 0.118 0.000 0.624 28 A CB -0.723 18.390 19.000 0.187 0.000 0.822 28 A HN 0.490 nan 8.150 nan 0.000 0.444 29 H N 0.203 119.188 119.070 -0.142 0.000 2.293 29 H HA -0.202 4.354 4.556 -0.000 0.000 0.300 29 H C 2.351 177.650 175.328 -0.047 0.000 1.082 29 H CA 2.353 58.218 56.048 -0.306 0.000 1.308 29 H CB -0.040 29.356 29.762 -0.610 0.000 1.375 29 H HN 0.643 nan 8.280 nan 0.000 0.495 30 Q N 0.705 120.533 119.800 0.047 0.000 2.135 30 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 30 Q C 2.295 178.304 176.000 0.016 0.000 0.981 30 Q CA 2.192 58.012 55.803 0.028 0.000 0.856 30 Q CB -0.652 28.126 28.738 0.067 0.000 0.902 30 Q HN 0.190 nan 8.270 nan 0.000 0.425 31 S N 0.589 116.310 115.700 0.034 0.000 2.368 31 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 31 S C 1.822 176.464 174.600 0.069 0.000 1.030 31 S CA 1.279 59.509 58.200 0.050 0.000 0.999 31 S CB -0.379 62.853 63.200 0.054 0.000 0.844 31 S HN 0.376 nan 8.310 nan 0.000 0.459 32 L N 1.125 122.395 121.223 0.077 0.000 1.994 32 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 32 L C 2.299 179.325 176.870 0.261 0.000 1.071 32 L CA 0.955 55.894 54.840 0.164 0.000 0.745 32 L CB -0.576 41.607 42.059 0.207 0.000 0.892 32 L HN 0.290 nan 8.230 nan 0.000 0.431 33 I N -0.074 120.564 120.570 0.114 0.000 2.163 33 I HA -0.299 3.870 4.170 -0.000 0.000 0.243 33 I C 2.737 178.908 176.117 0.090 0.000 1.085 33 I CA 1.416 62.758 61.300 0.069 0.000 1.347 33 I CB -1.032 36.955 38.000 -0.021 0.000 1.044 33 I HN 0.308 nan 8.210 nan 0.000 0.408 34 R N 1.731 122.280 120.500 0.080 0.000 2.097 34 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 34 R C 2.352 178.719 176.300 0.111 0.000 1.135 34 R CA 2.353 58.500 56.100 0.079 0.000 0.934 34 R CB -0.710 29.623 30.300 0.056 0.000 0.846 34 R HN 0.322 nan 8.270 nan 0.000 0.431 35 A N -0.419 122.479 122.820 0.131 0.000 1.933 35 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 35 A C 2.399 180.101 177.584 0.197 0.000 1.175 35 A CA 1.707 53.845 52.037 0.168 0.000 0.628 35 A CB -1.374 17.672 19.000 0.076 0.000 0.814 35 A HN 0.610 nan 8.150 nan 0.000 0.444 36 G N -0.041 108.880 108.800 0.201 0.000 2.433 36 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.216 36 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.216 36 G C 1.554 176.492 174.900 0.062 0.000 1.186 36 G CA 1.037 46.215 45.100 0.131 0.000 0.779 36 G HN 0.431 nan 8.290 nan 0.000 0.543 37 L N 0.156 121.416 121.223 0.061 0.000 2.042 37 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 37 L C 2.928 179.844 176.870 0.078 0.000 1.076 37 L CA 1.440 56.329 54.840 0.081 0.000 0.749 37 L CB -0.463 41.683 42.059 0.145 0.000 0.893 37 L HN 0.303 nan 8.230 nan 0.000 0.432 38 E N -0.966 119.286 120.200 0.087 0.000 2.051 38 E HA -0.205 4.144 4.350 -0.000 0.000 0.192 38 E C 2.173 178.772 176.600 -0.002 0.000 0.991 38 E CA 1.085 57.495 56.400 0.017 0.000 0.799 38 E CB -0.097 29.606 29.700 0.005 0.000 0.748 38 E HN 0.585 nan 8.360 nan 0.000 0.449 39 H N -0.369 118.695 119.070 -0.010 0.000 2.403 39 H HA -0.024 4.532 4.556 0.000 0.000 0.298 39 H C 2.002 177.322 175.328 -0.012 0.000 1.059 39 H CA 0.754 56.796 56.048 -0.010 0.000 1.363 39 H CB 0.305 30.069 29.762 0.005 0.000 1.410 39 H HN 0.074 nan 8.280 nan 0.000 0.528 40 L N 0.634 121.923 121.223 0.110 0.000 2.313 40 L HA -0.075 4.264 4.340 -0.000 0.000 0.214 40 L C 2.621 179.491 176.870 -0.001 0.000 1.119 40 L CA 1.249 56.118 54.840 0.048 0.000 0.809 40 L CB -0.452 41.629 42.059 0.037 0.000 0.933 40 L HN 0.346 nan 8.230 nan 0.000 0.449 41 T N -4.283 110.265 114.554 -0.011 0.000 3.023 41 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 41 T C 1.685 176.371 174.700 -0.023 0.000 1.093 41 T CA 1.047 63.132 62.100 -0.025 0.000 1.129 41 T CB 0.042 68.915 68.868 0.007 0.000 0.899 41 T HN 0.371 nan 8.240 nan 0.000 0.491 42 E N 0.776 120.955 120.200 -0.035 0.000 2.127 42 E HA 0.087 4.437 4.350 -0.000 0.000 0.191 42 E C 1.727 178.309 176.600 -0.030 0.000 0.964 42 E CA 0.356 56.727 56.400 -0.049 0.000 0.832 42 E CB 0.353 29.990 29.700 -0.105 0.000 0.790 42 E HN 0.427 nan 8.360 nan 0.000 0.465 43 K N -0.879 119.512 120.400 -0.016 0.000 4.501 43 K HA 0.496 4.816 4.320 -0.000 0.000 0.199 43 K C 0.417 177.025 176.600 0.013 0.000 1.152 43 K CA 0.130 56.417 56.287 0.001 0.000 1.896 43 K CB 0.733 33.240 32.500 0.013 0.000 2.663 43 K HN 0.114 nan 8.250 nan 0.000 0.544 44 G N -0.856 107.963 108.800 0.032 0.000 2.430 44 G HA2 0.094 4.054 3.960 -0.000 0.000 0.300 44 G HA3 0.094 4.054 3.960 -0.000 0.000 0.300 44 G C -0.673 174.282 174.900 0.091 0.000 1.330 44 G CA -0.532 44.601 45.100 0.054 0.000 0.813 44 G HN 0.379 nan 8.290 nan 0.000 0.487 45 Y N 0.847 121.134 120.300 -0.021 0.000 2.114 45 Y HA -0.094 4.456 4.550 -0.000 0.000 0.284 45 Y C 3.031 178.914 175.900 -0.027 0.000 1.143 45 Y CA 3.017 61.105 58.100 -0.020 0.000 1.135 45 Y CB -0.058 38.372 38.460 -0.050 0.000 0.980 45 Y HN 0.367 nan 8.280 nan 0.000 0.499 46 S N -0.904 114.900 115.700 0.174 0.000 2.419 46 S HA -0.197 4.273 4.470 -0.000 0.000 0.235 46 S C 2.012 176.601 174.600 -0.018 0.000 1.019 46 S CA 1.381 59.621 58.200 0.066 0.000 0.982 46 S CB -0.381 62.858 63.200 0.065 0.000 0.789 46 S HN 0.418 nan 8.310 nan 0.000 0.490 47 S N 0.099 115.791 115.700 -0.014 0.000 2.501 47 S HA 0.191 4.661 4.470 -0.000 0.000 0.220 47 S C 0.367 174.947 174.600 -0.033 0.000 0.997 47 S CA 0.059 58.249 58.200 -0.016 0.000 0.919 47 S CB 0.259 63.462 63.200 0.004 0.000 0.778 47 S HN 0.194 nan 8.310 nan 0.000 0.523 48 V N 1.830 121.701 119.914 -0.071 0.000 2.378 48 V HA 0.625 4.745 4.120 -0.000 0.000 0.288 48 V C 0.553 176.555 176.094 -0.154 0.000 1.016 48 V CA -0.750 61.507 62.300 -0.072 0.000 0.840 48 V CB 0.992 32.804 31.823 -0.018 0.000 0.994 48 V HN 0.281 nan 8.190 nan 0.000 0.431 49 G N 2.753 111.472 108.800 -0.135 0.000 2.502 49 G HA2 0.441 4.401 3.960 -0.000 0.000 0.305 49 G HA3 0.441 4.401 3.960 -0.000 0.000 0.305 49 G C 0.972 175.744 174.900 -0.213 0.000 1.190 49 G CA -0.375 44.625 45.100 -0.166 0.000 0.933 49 G HN 0.449 nan 8.290 nan 0.000 0.503 50 V N 0.517 120.269 119.914 -0.270 0.000 2.343 50 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 50 V C 2.489 178.353 176.094 -0.385 0.000 1.051 50 V CA 2.187 64.216 62.300 -0.451 0.000 1.036 50 V CB -0.431 31.018 31.823 -0.623 0.000 0.654 50 V HN 0.622 nan 8.190 nan 0.000 0.451 51 D N -0.276 119.975 120.400 -0.250 0.000 2.117 51 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 51 D C 2.163 178.362 176.300 -0.169 0.000 0.987 51 D CA 1.571 55.460 54.000 -0.185 0.000 0.829 51 D CB -0.185 40.545 40.800 -0.116 0.000 0.961 51 D HN 0.659 nan 8.370 nan 0.000 0.460 52 E N 0.324 120.424 120.200 -0.165 0.000 2.077 52 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 52 E C 2.024 178.458 176.600 -0.277 0.000 0.989 52 E CA 0.731 57.035 56.400 -0.161 0.000 0.800 52 E CB 0.057 29.690 29.700 -0.112 0.000 0.746 52 E HN 0.051 nan 8.360 nan 0.000 0.452 53 I N 1.457 121.828 120.570 -0.332 0.000 2.163 53 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 53 I C 2.531 178.517 176.117 -0.219 0.000 1.085 53 I CA 1.196 62.299 61.300 -0.328 0.000 1.347 53 I CB -1.244 36.605 38.000 -0.252 0.000 1.044 53 I HN 0.309 nan 8.210 nan 0.000 0.408 54 L N 0.223 121.314 121.223 -0.221 0.000 2.046 54 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 54 L C 2.617 179.438 176.870 -0.081 0.000 1.077 54 L CA 1.487 56.242 54.840 -0.140 0.000 0.747 54 L CB -0.687 41.277 42.059 -0.158 0.000 0.896 54 L HN 0.263 nan 8.230 nan 0.000 0.432 55 K N 0.389 120.737 120.400 -0.086 0.000 2.057 55 K HA -0.177 4.142 4.320 -0.000 0.000 0.207 55 K C 2.132 178.721 176.600 -0.018 0.000 1.049 55 K CA 1.351 57.611 56.287 -0.044 0.000 0.931 55 K CB -0.038 32.438 32.500 -0.039 0.000 0.714 55 K HN 0.267 nan 8.250 nan 0.000 0.440 56 A N 0.844 123.646 122.820 -0.030 0.000 1.898 56 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 56 A C 2.239 179.841 177.584 0.030 0.000 1.181 56 A CA 1.611 53.669 52.037 0.034 0.000 0.620 56 A CB -0.599 18.463 19.000 0.105 0.000 0.819 56 A HN 0.450 nan 8.150 nan 0.000 0.442 57 A N -1.459 121.363 122.820 0.003 0.000 2.119 57 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 57 A C 1.258 178.858 177.584 0.026 0.000 1.153 57 A CA 0.759 52.812 52.037 0.026 0.000 0.692 57 A CB -0.332 18.686 19.000 0.030 0.000 0.799 57 A HN 0.497 nan 8.150 nan 0.000 0.458 58 R N -1.654 118.855 120.500 0.014 0.000 3.416 58 R HA -0.142 4.198 4.340 -0.000 0.000 0.263 58 R C -0.271 176.043 176.300 0.025 0.000 1.053 58 R CA 0.703 56.812 56.100 0.016 0.000 0.705 58 R CB -2.467 27.845 30.300 0.021 0.000 1.124 58 R HN 0.860 nan 8.270 nan 0.000 0.444 59 V N -1.662 118.268 119.914 0.027 0.000 2.680 59 V HA 0.768 4.888 4.120 -0.000 0.000 0.309 59 V C -2.022 174.096 176.094 0.040 0.000 1.052 59 V CA -2.137 60.191 62.300 0.047 0.000 0.908 59 V CB 2.067 33.938 31.823 0.081 0.000 1.001 59 V HN -0.026 nan 8.190 nan 0.000 0.431 60 P HA 0.172 nan 4.420 nan 0.000 0.269 60 P C 0.360 177.705 177.300 0.076 0.000 1.215 60 P CA -0.190 62.938 63.100 0.048 0.000 0.780 60 P CB 0.973 32.699 31.700 0.044 0.000 0.898 61 K N 1.702 122.147 120.400 0.074 0.000 2.103 61 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 61 K C 2.110 178.851 176.600 0.236 0.000 1.048 61 K CA 1.936 58.296 56.287 0.122 0.000 0.930 61 K CB -0.921 31.659 32.500 0.133 0.000 0.716 61 K HN 0.680 nan 8.250 nan 0.000 0.444 62 G N -0.373 108.538 108.800 0.184 0.000 2.448 62 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 62 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 62 G C 1.374 176.369 174.900 0.159 0.000 1.127 62 G CA 0.896 46.106 45.100 0.183 0.000 0.766 62 G HN 0.271 nan 8.290 nan 0.000 0.552 63 S N -0.027 115.754 115.700 0.135 0.000 2.395 63 S HA 0.013 4.483 4.470 -0.000 0.000 0.225 63 S C 1.814 176.547 174.600 0.221 0.000 1.027 63 S CA 0.476 58.761 58.200 0.143 0.000 0.965 63 S CB -0.304 62.986 63.200 0.150 0.000 0.812 63 S HN 0.410 nan 8.310 nan 0.000 0.482 64 F N 1.579 121.542 119.950 0.021 0.000 2.095 64 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 64 F C 1.770 177.490 175.800 -0.134 0.000 1.104 64 F CA 1.503 59.448 58.000 -0.091 0.000 1.232 64 F CB -0.324 38.447 39.000 -0.381 0.000 0.987 64 F HN 0.169 nan 8.300 nan 0.000 0.475 65 Y N -1.280 119.180 120.300 0.267 0.000 2.561 65 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 65 Y C 2.350 178.243 175.900 -0.011 0.000 1.141 65 Y CA 1.197 59.380 58.100 0.139 0.000 1.303 65 Y CB -1.139 37.435 38.460 0.189 0.000 1.015 65 Y HN 0.247 nan 8.280 nan 0.000 0.547 66 H N -1.269 117.757 119.070 -0.074 0.000 2.353 66 H HA -0.200 4.356 4.556 -0.000 0.000 0.300 66 H C 1.213 176.255 175.328 -0.478 0.000 1.090 66 H CA 2.217 58.080 56.048 -0.308 0.000 1.327 66 H CB -0.193 29.272 29.762 -0.496 0.000 1.383 66 H HN 0.277 nan 8.280 nan 0.000 0.508 67 Y N -1.845 118.211 120.300 -0.408 0.000 2.479 67 Y HA 0.214 4.764 4.550 -0.000 0.000 0.283 67 Y C -0.116 175.228 175.900 -0.926 0.000 1.109 67 Y CA -0.028 57.590 58.100 -0.804 0.000 1.239 67 Y CB 0.524 38.313 38.460 -1.118 0.000 1.108 67 Y HN -0.007 nan 8.280 nan 0.000 0.548 68 F N -0.301 119.548 119.950 -0.168 0.000 2.551 68 F HA 0.403 4.930 4.527 0.000 0.000 0.316 68 F C 0.937 176.735 175.800 -0.004 0.000 1.089 68 F CA -1.728 56.161 58.000 -0.185 0.000 0.915 68 F CB 1.503 40.192 39.000 -0.519 0.000 1.186 68 F HN -0.223 nan 8.300 nan 0.000 0.456 69 R N 0.487 121.167 120.500 0.300 0.000 2.161 69 R HA 0.203 4.543 4.340 -0.000 0.000 0.213 69 R C -0.482 176.113 176.300 0.493 0.000 1.055 69 R CA 0.791 57.091 56.100 0.333 0.000 0.996 69 R CB -0.415 30.004 30.300 0.198 0.000 0.901 69 R HN 0.726 nan 8.270 nan 0.000 0.456 70 N N -1.035 117.967 118.700 0.503 0.000 3.261 70 N HA 0.047 4.786 4.740 -0.000 0.000 0.248 70 N C -0.593 175.245 175.510 0.547 0.000 1.498 70 N CA -1.019 52.373 53.050 0.571 0.000 0.884 70 N CB 0.697 39.406 38.487 0.371 0.000 1.428 70 N HN -0.205 nan 8.380 nan 0.000 0.517 71 K N -0.551 120.133 120.400 0.473 0.000 2.074 71 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 71 K C 1.533 178.451 176.600 0.530 0.000 1.048 71 K CA 1.938 58.487 56.287 0.436 0.000 0.926 71 K CB -0.549 32.066 32.500 0.190 0.000 0.713 71 K HN 0.601 nan 8.250 nan 0.000 0.444 72 A N 1.074 124.187 122.820 0.489 0.000 1.933 72 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 72 A C 1.814 179.651 177.584 0.421 0.000 1.175 72 A CA 2.051 54.423 52.037 0.557 0.000 0.628 72 A CB -0.555 18.697 19.000 0.420 0.000 0.814 72 A HN 0.468 nan 8.150 nan 0.000 0.444 73 D N -1.582 119.014 120.400 0.327 0.000 2.149 73 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 73 D C 1.597 178.005 176.300 0.180 0.000 0.972 73 D CA 0.996 55.140 54.000 0.240 0.000 0.835 73 D CB -0.254 40.718 40.800 0.286 0.000 0.966 73 D HN 0.291 nan 8.370 nan 0.000 0.476 74 F N 1.156 121.057 119.950 -0.082 0.000 2.046 74 F HA -0.059 4.468 4.527 -0.000 0.000 0.297 74 F C 2.298 177.969 175.800 -0.215 0.000 1.123 74 F CA 2.177 59.863 58.000 -0.523 0.000 1.199 74 F CB -0.909 37.862 39.000 -0.382 0.000 0.972 74 F HN 0.034 nan 8.300 nan 0.000 0.474 75 G N 0.650 109.463 108.800 0.023 0.000 2.505 75 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 75 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 75 G C 1.856 176.602 174.900 -0.258 0.000 1.145 75 G CA 1.363 46.500 45.100 0.062 0.000 0.761 75 G HN 0.464 nan 8.290 nan 0.000 0.571 76 L N 0.552 121.555 121.223 -0.367 0.000 2.093 76 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 76 L C 3.397 180.118 176.870 -0.248 0.000 1.085 76 L CA 0.885 55.458 54.840 -0.445 0.000 0.755 76 L CB -0.361 41.470 42.059 -0.379 0.000 0.904 76 L HN 0.308 nan 8.230 nan 0.000 0.435 77 A N 0.139 122.859 122.820 -0.167 0.000 1.933 77 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 77 A C 2.244 179.734 177.584 -0.156 0.000 1.175 77 A CA 1.378 53.369 52.037 -0.077 0.000 0.628 77 A CB -0.615 18.435 19.000 0.084 0.000 0.814 77 A HN 0.367 nan 8.150 nan 0.000 0.444 78 L N -0.778 120.257 121.223 -0.313 0.000 2.093 78 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 78 L C 2.436 179.239 176.870 -0.112 0.000 1.085 78 L CA 1.070 55.758 54.840 -0.253 0.000 0.755 78 L CB -0.518 41.312 42.059 -0.382 0.000 0.904 78 L HN 0.356 nan 8.230 nan 0.000 0.435 79 I N -0.060 120.413 120.570 -0.161 0.000 2.179 79 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 79 I C 2.428 178.505 176.117 -0.067 0.000 1.088 79 I CA 1.434 62.661 61.300 -0.121 0.000 1.357 79 I CB -0.293 37.570 38.000 -0.229 0.000 1.051 79 I HN 0.253 nan 8.210 nan 0.000 0.409 80 E N 0.801 120.939 120.200 -0.104 0.000 2.118 80 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 80 E C 2.291 178.830 176.600 -0.101 0.000 0.992 80 E CA 1.327 57.672 56.400 -0.091 0.000 0.804 80 E CB -0.207 29.446 29.700 -0.078 0.000 0.741 80 E HN 0.551 nan 8.360 nan 0.000 0.458 81 A N 0.429 123.206 122.820 -0.071 0.000 1.897 81 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 81 A C 1.991 179.490 177.584 -0.142 0.000 1.181 81 A CA 1.088 53.042 52.037 -0.138 0.000 0.620 81 A CB -0.660 18.383 19.000 0.072 0.000 0.821 81 A HN 0.362 nan 8.150 nan 0.000 0.443 82 Y N 0.732 121.014 120.300 -0.030 0.000 2.200 82 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 82 Y C 2.149 178.126 175.900 0.129 0.000 1.137 82 Y CA 1.956 60.117 58.100 0.102 0.000 1.163 82 Y CB -0.208 38.301 38.460 0.083 0.000 0.988 82 Y HN 0.410 nan 8.280 nan 0.000 0.518 83 D N -0.930 119.559 120.400 0.150 0.000 2.133 83 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 83 D C 1.965 178.279 176.300 0.023 0.000 0.997 83 D CA 2.046 56.107 54.000 0.102 0.000 0.840 83 D CB -0.230 40.559 40.800 -0.019 0.000 0.947 83 D HN 0.383 nan 8.370 nan 0.000 0.452 84 T N -0.868 113.578 114.554 -0.180 0.000 2.812 84 T HA -0.120 4.230 4.350 -0.000 0.000 0.264 84 T C 1.508 176.090 174.700 -0.196 0.000 1.042 84 T CA 0.958 62.887 62.100 -0.285 0.000 1.140 84 T CB -0.315 68.219 68.868 -0.556 0.000 0.870 84 T HN 0.199 nan 8.240 nan 0.000 0.445 85 Y N -0.192 120.119 120.300 0.019 0.000 2.286 85 Y HA 0.218 4.768 4.550 -0.000 0.000 0.293 85 Y C 1.948 177.815 175.900 -0.056 0.000 1.124 85 Y CA -0.777 57.310 58.100 -0.021 0.000 1.178 85 Y CB -0.866 37.584 38.460 -0.018 0.000 1.010 85 Y HN 0.179 nan 8.280 nan 0.000 0.536 86 F N 0.456 120.327 119.950 -0.132 0.000 2.186 86 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 86 F C 2.360 178.088 175.800 -0.120 0.000 1.090 86 F CA 0.987 58.873 58.000 -0.190 0.000 1.307 86 F CB -0.440 38.399 39.000 -0.268 0.000 1.019 86 F HN -0.008 nan 8.300 nan 0.000 0.489 87 A N 0.459 123.334 122.820 0.092 0.000 1.940 87 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 87 A C 2.336 179.855 177.584 -0.108 0.000 1.176 87 A CA 1.722 53.759 52.037 -0.000 0.000 0.631 87 A CB -0.656 18.372 19.000 0.046 0.000 0.814 87 A HN 0.411 nan 8.150 nan 0.000 0.446 88 R N -0.901 119.557 120.500 -0.069 0.000 2.115 88 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 88 R C 2.227 178.445 176.300 -0.137 0.000 1.111 88 R CA 1.287 57.348 56.100 -0.065 0.000 0.976 88 R CB -0.526 29.783 30.300 0.015 0.000 0.870 88 R HN 0.687 nan 8.270 nan 0.000 0.445 89 L N 0.496 121.575 121.223 -0.239 0.000 2.072 89 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 89 L C 1.991 178.663 176.870 -0.331 0.000 1.079 89 L CA 1.256 55.925 54.840 -0.285 0.000 0.752 89 L CB -0.176 41.656 42.059 -0.378 0.000 0.906 89 L HN 0.087 nan 8.230 nan 0.000 0.436 90 L N 0.123 121.030 121.223 -0.526 0.000 2.131 90 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 90 L C 2.211 178.849 176.870 -0.388 0.000 1.092 90 L CA 1.127 55.564 54.840 -0.672 0.000 0.759 90 L CB -0.784 40.762 42.059 -0.854 0.000 0.903 90 L HN 0.353 nan 8.230 nan 0.000 0.435 91 D N -0.362 119.907 120.400 -0.218 0.000 2.117 91 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 91 D C 2.205 178.476 176.300 -0.049 0.000 0.987 91 D CA 1.046 54.991 54.000 -0.091 0.000 0.829 91 D CB -0.057 40.706 40.800 -0.061 0.000 0.961 91 D HN 0.342 nan 8.370 nan 0.000 0.460 92 Q N -0.204 119.555 119.800 -0.068 0.000 2.050 92 Q HA -0.116 4.223 4.340 -0.000 0.000 0.202 92 Q C 1.984 177.987 176.000 0.005 0.000 0.980 92 Q CA 1.557 57.341 55.803 -0.032 0.000 0.840 92 Q CB 0.024 28.737 28.738 -0.042 0.000 0.898 92 Q HN 0.241 nan 8.270 nan 0.000 0.424 93 A N -0.053 122.778 122.820 0.018 0.000 1.844 93 A HA -0.092 4.228 4.320 -0.000 0.000 0.212 93 A C 1.647 179.366 177.584 0.224 0.000 1.221 93 A CA 0.812 52.921 52.037 0.121 0.000 0.607 93 A CB -0.739 18.376 19.000 0.191 0.000 0.878 93 A HN 0.338 nan 8.150 nan 0.000 0.451 94 F N 0.319 120.206 119.950 -0.106 0.000 2.293 94 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 94 F C 1.756 177.502 175.800 -0.091 0.000 1.086 94 F CA 0.507 58.433 58.000 -0.125 0.000 1.375 94 F CB -0.550 38.357 39.000 -0.155 0.000 1.045 94 F HN 0.071 nan 8.300 nan 0.000 0.516 95 L N -0.756 120.539 121.223 0.121 0.000 2.628 95 L HA 0.094 4.434 4.340 -0.000 0.000 0.229 95 L C 0.226 177.109 176.870 0.022 0.000 1.137 95 L CA -0.044 54.826 54.840 0.049 0.000 0.909 95 L CB -0.335 41.743 42.059 0.031 0.000 1.137 95 L HN -0.154 nan 8.230 nan 0.000 0.470 96 D N 1.267 121.682 120.400 0.025 0.000 2.359 96 D HA 0.059 4.699 4.640 -0.000 0.000 0.250 96 D C 1.268 177.564 176.300 -0.006 0.000 1.264 96 D CA 0.053 54.057 54.000 0.008 0.000 0.911 96 D CB 1.593 42.399 40.800 0.011 0.000 1.056 96 D HN 0.159 nan 8.370 nan 0.000 0.499 97 G N 2.111 110.906 108.800 -0.008 0.000 2.679 97 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.212 97 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.212 97 G C 1.353 176.243 174.900 -0.016 0.000 1.137 97 G CA 0.648 45.739 45.100 -0.015 0.000 0.787 97 G HN 0.507 nan 8.290 nan 0.000 0.534 98 S N -0.547 115.145 115.700 -0.013 0.000 2.562 98 S HA 0.327 4.796 4.470 -0.000 0.000 0.221 98 S C 0.681 175.270 174.600 -0.018 0.000 0.975 98 S CA -0.311 57.881 58.200 -0.014 0.000 0.918 98 S CB -0.150 63.043 63.200 -0.010 0.000 0.772 98 S HN 0.145 nan 8.310 nan 0.000 0.531 99 L N 1.484 122.693 121.223 -0.023 0.000 2.334 99 L HA 0.755 5.095 4.340 -0.000 0.000 0.273 99 L C 0.440 177.282 176.870 -0.047 0.000 1.013 99 L CA -1.040 53.781 54.840 -0.032 0.000 0.816 99 L CB 1.555 43.597 42.059 -0.029 0.000 1.278 99 L HN 0.124 nan 8.230 nan 0.000 0.431 100 A N 2.840 125.628 122.820 -0.053 0.000 2.425 100 A HA 0.317 4.637 4.320 -0.000 0.000 0.242 100 A C -1.699 175.824 177.584 -0.101 0.000 1.077 100 A CA -0.876 51.120 52.037 -0.068 0.000 0.781 100 A CB -0.149 18.813 19.000 -0.064 0.000 1.020 100 A HN 0.641 nan 8.150 nan 0.000 0.494 101 P HA -0.208 nan 4.420 nan 0.000 0.217 101 P C 1.331 178.494 177.300 -0.228 0.000 1.158 101 P CA 1.408 64.401 63.100 -0.179 0.000 0.887 101 P CB -0.019 31.588 31.700 -0.156 0.000 0.792 102 L N -1.740 119.349 121.223 -0.224 0.000 2.156 102 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 102 L C 2.443 179.192 176.870 -0.202 0.000 1.095 102 L CA 1.196 55.855 54.840 -0.302 0.000 0.770 102 L CB -1.030 40.781 42.059 -0.413 0.000 0.914 102 L HN -0.051 nan 8.230 nan 0.000 0.439 103 A N 0.367 123.107 122.820 -0.133 0.000 1.972 103 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 103 A C 2.353 179.902 177.584 -0.059 0.000 1.169 103 A CA 1.292 53.282 52.037 -0.078 0.000 0.635 103 A CB -0.400 18.568 19.000 -0.054 0.000 0.810 103 A HN 0.336 nan 8.150 nan 0.000 0.446 104 R N -1.216 119.234 120.500 -0.084 0.000 2.120 104 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 104 R C 2.021 178.327 176.300 0.009 0.000 1.123 104 R CA 1.296 57.374 56.100 -0.037 0.000 0.975 104 R CB -0.446 29.800 30.300 -0.088 0.000 0.866 104 R HN 0.486 nan 8.270 nan 0.000 0.446 105 L N 1.038 122.190 121.223 -0.118 0.000 2.072 105 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 105 L C 2.055 178.945 176.870 0.034 0.000 1.079 105 L CA 1.641 56.427 54.840 -0.089 0.000 0.752 105 L CB -0.147 41.740 42.059 -0.287 0.000 0.906 105 L HN -0.037 nan 8.230 nan 0.000 0.436 106 R N -0.997 119.506 120.500 0.005 0.000 2.092 106 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 106 R C 2.152 178.472 176.300 0.033 0.000 1.119 106 R CA 1.443 57.563 56.100 0.033 0.000 0.970 106 R CB -0.646 29.666 30.300 0.020 0.000 0.864 106 R HN 0.312 nan 8.270 nan 0.000 0.440 107 L N 0.612 121.858 121.223 0.039 0.000 2.017 107 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 107 L C 2.063 178.958 176.870 0.041 0.000 1.073 107 L CA 1.619 56.483 54.840 0.039 0.000 0.745 107 L CB -0.652 41.432 42.059 0.042 0.000 0.894 107 L HN 0.073 nan 8.230 nan 0.000 0.432 108 F N 0.493 120.423 119.950 -0.034 0.000 2.091 108 F HA -0.285 4.242 4.527 0.000 0.000 0.299 108 F C 2.573 178.324 175.800 -0.082 0.000 1.103 108 F CA 2.505 60.454 58.000 -0.084 0.000 1.228 108 F CB -1.100 37.838 39.000 -0.103 0.000 0.984 108 F HN 0.323 nan 8.300 nan 0.000 0.477 109 T N -1.034 113.238 114.554 -0.470 0.000 2.867 109 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 109 T C 1.548 176.180 174.700 -0.113 0.000 1.057 109 T CA 0.515 62.306 62.100 -0.515 0.000 1.136 109 T CB -0.484 68.207 68.868 -0.295 0.000 0.874 109 T HN 0.361 nan 8.240 nan 0.000 0.466 113 E N 0.822 121.099 120.200 0.128 0.000 2.077 113 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 113 E C 1.591 178.226 176.600 0.058 0.000 0.989 113 E CA 1.639 58.147 56.400 0.180 0.000 0.800 113 E CB -0.120 29.744 29.700 0.273 0.000 0.746 113 E HN 0.722 nan 8.360 nan 0.000 0.452 114 E N 0.327 120.542 120.200 0.026 0.000 2.085 114 E HA -0.088 4.261 4.350 -0.000 0.000 0.194 114 E C 1.140 177.686 176.600 -0.091 0.000 0.994 114 E CA 0.691 57.074 56.400 -0.029 0.000 0.801 114 E CB -0.294 29.395 29.700 -0.019 0.000 0.743 114 E HN 0.297 nan 8.360 nan 0.000 0.453 118 R N 0.193 120.446 120.500 -0.411 0.000 2.120 118 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 118 R C 0.230 176.163 176.300 -0.611 0.000 1.123 118 R CA 1.408 57.214 56.100 -0.491 0.000 0.975 118 R CB -0.180 29.734 30.300 -0.644 0.000 0.866 118 R HN 0.614 nan 8.270 nan 0.000 0.446 119 H N -1.177 117.793 119.070 -0.167 0.000 2.481 119 H HA 0.190 4.746 4.556 -0.000 0.000 0.273 119 H C 0.691 175.953 175.328 -0.111 0.000 1.145 119 H CA 0.294 56.275 56.048 -0.111 0.000 0.964 119 H CB 0.753 30.464 29.762 -0.084 0.000 1.722 119 H HN 0.371 nan 8.280 nan 0.000 0.573 120 G N 1.134 109.885 108.800 -0.083 0.000 2.296 120 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.282 120 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.282 120 G C 0.345 175.334 174.900 0.150 0.000 1.014 120 G CA 0.511 45.627 45.100 0.026 0.000 0.812 120 G HN 0.551 nan 8.290 nan 0.000 0.508 121 F N -3.177 116.789 119.950 0.026 0.000 3.034 121 F HA -0.273 4.255 4.527 0.001 0.000 0.286 121 F C 1.815 177.618 175.800 0.005 0.000 0.804 121 F CA 1.595 59.598 58.000 0.006 0.000 1.161 121 F CB -1.553 37.432 39.000 -0.025 0.000 1.317 121 F HN 0.439 nan 8.300 nan 0.000 0.453 122 R N -0.231 120.330 120.500 0.102 0.000 2.275 122 R HA 0.145 4.485 4.340 -0.000 0.000 0.199 122 R C 0.568 176.884 176.300 0.028 0.000 0.989 122 R CA 0.522 56.658 56.100 0.060 0.000 1.016 122 R CB 0.181 30.504 30.300 0.038 0.000 0.918 122 R HN 0.238 nan 8.270 nan 0.000 0.473 123 R N 0.078 120.597 120.500 0.032 0.000 2.437 123 R HA 0.353 4.693 4.340 -0.000 0.000 0.310 123 R C -0.118 176.207 176.300 0.042 0.000 0.955 123 R CA -0.420 55.690 56.100 0.017 0.000 0.851 123 R CB 2.050 32.346 30.300 -0.007 0.000 1.161 123 R HN 0.059 nan 8.270 nan 0.000 0.446 124 G N 0.753 109.571 108.800 0.030 0.000 2.890 124 G HA2 0.223 4.183 3.960 -0.000 0.000 0.189 124 G HA3 0.223 4.183 3.960 -0.000 0.000 0.189 124 G C -0.894 174.043 174.900 0.060 0.000 1.342 124 G CA -0.382 44.736 45.100 0.030 0.000 1.026 124 G HN 0.617 nan 8.290 nan 0.000 0.579 125 C N 0.476 119.798 119.300 0.037 0.000 2.415 125 C HA 0.408 4.867 4.460 -0.000 0.000 0.369 125 C C 2.099 177.007 174.990 -0.138 0.000 1.279 125 C CA -0.693 58.354 59.018 0.049 0.000 1.886 125 C CB -0.366 27.445 27.740 0.119 0.000 2.468 125 C HN 0.656 nan 8.230 nan 0.000 0.553 126 L N 6.528 127.474 121.223 -0.463 0.000 2.042 126 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 126 L C 2.127 178.792 176.870 -0.340 0.000 1.076 126 L CA 2.169 56.699 54.840 -0.518 0.000 0.749 126 L CB -0.335 41.157 42.059 -0.945 0.000 0.893 126 L HN 0.687 nan 8.230 nan 0.000 0.432 127 V N -0.101 119.616 119.914 -0.328 0.000 2.427 127 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 127 V C 2.538 178.588 176.094 -0.073 0.000 1.051 127 V CA 1.634 63.833 62.300 -0.168 0.000 1.048 127 V CB -1.341 30.392 31.823 -0.149 0.000 0.666 127 V HN 0.640 nan 8.190 nan 0.000 0.456 128 G N 0.037 108.827 108.800 -0.018 0.000 2.394 128 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.214 128 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.214 128 G C 1.402 176.283 174.900 -0.032 0.000 1.176 128 G CA 0.751 45.850 45.100 -0.002 0.000 0.786 128 G HN 0.513 nan 8.290 nan 0.000 0.533 129 N N 0.706 119.376 118.700 -0.050 0.000 2.069 129 N HA -0.071 4.669 4.740 -0.000 0.000 0.191 129 N C 2.230 177.720 175.510 -0.034 0.000 1.031 129 N CA 0.894 53.919 53.050 -0.040 0.000 0.852 129 N CB -0.472 37.990 38.487 -0.041 0.000 1.018 129 N HN 0.299 nan 8.380 nan 0.000 0.423 130 L N -0.230 120.966 121.223 -0.046 0.000 2.109 130 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 130 L C 2.432 179.275 176.870 -0.047 0.000 1.086 130 L CA 1.051 55.869 54.840 -0.037 0.000 0.760 130 L CB -0.948 41.101 42.059 -0.016 0.000 0.910 130 L HN 0.214 nan 8.230 nan 0.000 0.437 131 G N -0.351 108.422 108.800 -0.045 0.000 2.476 131 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.218 131 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.218 131 G C 1.500 176.380 174.900 -0.033 0.000 1.164 131 G CA 0.861 45.938 45.100 -0.039 0.000 0.768 131 G HN 0.270 nan 8.290 nan 0.000 0.560 132 Q N 0.988 120.771 119.800 -0.029 0.000 2.135 132 Q HA -0.048 4.291 4.340 -0.000 0.000 0.204 132 Q C 1.677 177.659 176.000 -0.030 0.000 0.981 132 Q CA 1.458 57.246 55.803 -0.025 0.000 0.856 132 Q CB -0.155 28.569 28.738 -0.023 0.000 0.902 132 Q HN 0.805 nan 8.270 nan 0.000 0.425 136 A N 0.405 123.174 122.820 -0.086 0.000 2.387 136 A HA 0.744 5.064 4.320 -0.000 0.000 0.234 136 A C 0.613 178.103 177.584 -0.157 0.000 1.253 136 A CA 0.008 51.997 52.037 -0.080 0.000 0.894 136 A CB -0.039 18.941 19.000 -0.034 0.000 0.963 136 A HN 0.267 nan 8.150 nan 0.000 0.508 137 L N 0.635 121.695 121.223 -0.272 0.000 2.344 137 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 137 L C -2.294 174.329 176.870 -0.413 0.000 1.035 137 L CA -2.286 52.219 54.840 -0.558 0.000 0.807 137 L CB 1.001 42.614 42.059 -0.744 0.000 1.237 137 L HN 0.010 nan 8.230 nan 0.000 0.442 138 P HA 0.018 nan 4.420 nan 0.000 0.266 138 P C -0.370 176.906 177.300 -0.040 0.000 1.195 138 P CA 0.020 63.017 63.100 -0.172 0.000 0.768 138 P CB 0.564 32.230 31.700 -0.055 0.000 0.838 139 D N 0.502 120.911 120.400 0.014 0.000 2.310 139 D HA -0.140 4.500 4.640 -0.000 0.000 0.212 139 D C 1.150 177.501 176.300 0.085 0.000 0.965 139 D CA 0.900 54.920 54.000 0.034 0.000 0.879 139 D CB -0.137 40.669 40.800 0.011 0.000 0.921 139 D HN 0.386 nan 8.370 nan 0.000 0.510 140 D N -0.537 119.946 120.400 0.139 0.000 2.172 140 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 140 D C 1.461 177.809 176.300 0.080 0.000 0.999 140 D CA 0.769 54.834 54.000 0.108 0.000 0.856 140 D CB -0.144 40.724 40.800 0.114 0.000 0.934 140 D HN 0.254 nan 8.370 nan 0.000 0.453 141 F N 0.565 120.450 119.950 -0.108 0.000 2.171 141 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 141 F C 2.450 178.175 175.800 -0.126 0.000 1.090 141 F CA 0.680 58.596 58.000 -0.140 0.000 1.293 141 F CB -0.461 38.419 39.000 -0.200 0.000 1.013 141 F HN -0.119 nan 8.300 nan 0.000 0.486 142 R N 0.359 120.905 120.500 0.077 0.000 2.097 142 R HA -0.232 4.108 4.340 -0.000 0.000 0.236 142 R C 2.373 178.650 176.300 -0.038 0.000 1.135 142 R CA 1.819 57.923 56.100 0.005 0.000 0.934 142 R CB -0.650 29.649 30.300 -0.001 0.000 0.846 142 R HN 0.258 nan 8.270 nan 0.000 0.431 143 A N 0.140 122.933 122.820 -0.044 0.000 1.969 143 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 143 A C 2.262 179.781 177.584 -0.108 0.000 1.169 143 A CA 1.588 53.584 52.037 -0.068 0.000 0.635 143 A CB -0.592 18.374 19.000 -0.056 0.000 0.810 143 A HN 0.565 nan 8.150 nan 0.000 0.445 144 A N -0.165 122.576 122.820 -0.131 0.000 1.873 144 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 144 A C 2.152 179.613 177.584 -0.205 0.000 1.186 144 A CA 1.397 53.322 52.037 -0.186 0.000 0.616 144 A CB -0.569 18.275 19.000 -0.261 0.000 0.823 144 A HN 0.452 nan 8.150 nan 0.000 0.442 145 L N -0.493 120.626 121.223 -0.174 0.000 2.027 145 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 145 L C 2.463 179.199 176.870 -0.224 0.000 1.074 145 L CA 1.220 55.944 54.840 -0.193 0.000 0.745 145 L CB -0.519 41.467 42.059 -0.121 0.000 0.898 145 L HN 0.358 nan 8.230 nan 0.000 0.433 146 I N -0.162 120.310 120.570 -0.163 0.000 2.286 146 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 146 I C 2.636 178.633 176.117 -0.201 0.000 1.115 146 I CA 1.329 62.537 61.300 -0.153 0.000 1.392 146 I CB -0.910 37.035 38.000 -0.092 0.000 1.065 146 I HN 0.294 nan 8.210 nan 0.000 0.418 147 G N 0.754 109.434 108.800 -0.201 0.000 2.446 147 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 147 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 147 G C 1.706 176.415 174.900 -0.319 0.000 1.168 147 G CA 1.026 45.999 45.100 -0.211 0.000 0.771 147 G HN 0.248 nan 8.290 nan 0.000 0.551 148 V N 0.882 120.534 119.914 -0.438 0.000 2.295 148 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 148 V C 2.928 178.341 176.094 -1.134 0.000 1.049 148 V CA 1.523 63.382 62.300 -0.736 0.000 1.024 148 V CB -0.504 30.858 31.823 -0.767 0.000 0.648 148 V HN 0.336 nan 8.190 nan 0.000 0.447 149 L N -0.346 120.345 121.223 -0.886 0.000 2.042 149 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 149 L C 2.591 179.223 176.870 -0.396 0.000 1.076 149 L CA 1.818 56.255 54.840 -0.671 0.000 0.749 149 L CB -0.584 41.285 42.059 -0.317 0.000 0.893 149 L HN 0.372 nan 8.230 nan 0.000 0.432 150 E N -0.785 119.247 120.200 -0.280 0.000 2.153 150 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 150 E C 2.074 178.587 176.600 -0.145 0.000 0.988 150 E CA 1.608 57.918 56.400 -0.149 0.000 0.811 150 E CB -0.018 29.619 29.700 -0.105 0.000 0.746 150 E HN 0.450 nan 8.360 nan 0.000 0.466 151 T N 0.239 114.653 114.554 -0.235 0.000 2.708 151 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 151 T C 1.201 175.885 174.700 -0.027 0.000 1.037 151 T CA 1.145 63.160 62.100 -0.141 0.000 1.146 151 T CB -0.256 68.505 68.868 -0.177 0.000 0.865 151 T HN 0.306 nan 8.240 nan 0.000 0.435 152 W N 1.981 123.078 121.300 -0.338 0.000 2.338 152 W HA -0.049 4.611 4.660 0.000 0.000 0.304 152 W C 2.431 178.724 176.519 -0.378 0.000 1.212 152 W CA 0.327 57.341 57.345 -0.552 0.000 1.264 152 W CB -1.355 27.349 29.460 -1.259 0.000 1.142 152 W HN 0.439 nan 8.180 nan 0.000 0.512 153 Q N -0.342 119.410 119.800 -0.080 0.000 2.084 153 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 153 Q C 2.353 178.450 176.000 0.162 0.000 0.978 153 Q CA 1.449 57.347 55.803 0.158 0.000 0.844 153 Q CB -0.404 28.431 28.738 0.162 0.000 0.898 153 Q HN 0.243 nan 8.270 nan 0.000 0.426 154 R N 0.285 120.838 120.500 0.089 0.000 2.096 154 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 154 R C 2.244 178.596 176.300 0.087 0.000 1.127 154 R CA 1.201 57.348 56.100 0.078 0.000 0.968 154 R CB 0.016 30.341 30.300 0.042 0.000 0.861 154 R HN 0.175 nan 8.270 nan 0.000 0.440 155 R N -0.903 119.674 120.500 0.127 0.000 2.092 155 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 155 R C 2.115 178.499 176.300 0.141 0.000 1.119 155 R CA 1.666 57.874 56.100 0.181 0.000 0.970 155 R CB -0.213 30.241 30.300 0.255 0.000 0.864 155 R HN 0.195 nan 8.270 nan 0.000 0.440 156 T N 0.885 115.540 114.554 0.168 0.000 2.812 156 T HA -0.046 4.304 4.350 -0.000 0.000 0.264 156 T C 1.997 176.417 174.700 -0.467 0.000 1.042 156 T CA 1.193 63.178 62.100 -0.190 0.000 1.140 156 T CB -0.163 68.791 68.868 0.144 0.000 0.870 156 T HN 0.325 nan 8.240 nan 0.000 0.445 157 A N 1.443 124.221 122.820 -0.069 0.000 1.933 157 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 157 A C 2.299 179.889 177.584 0.010 0.000 1.175 157 A CA 1.784 53.869 52.037 0.079 0.000 0.628 157 A CB -0.744 18.352 19.000 0.160 0.000 0.814 157 A HN 0.537 nan 8.150 nan 0.000 0.444 158 Q N -0.936 118.839 119.800 -0.041 0.000 2.084 158 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 158 Q C 2.010 177.932 176.000 -0.131 0.000 0.978 158 Q CA 1.656 57.430 55.803 -0.048 0.000 0.844 158 Q CB -0.239 28.483 28.738 -0.027 0.000 0.898 158 Q HN 0.510 nan 8.270 nan 0.000 0.426 159 L N 0.436 121.469 121.223 -0.317 0.000 2.012 159 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 159 L C 2.010 178.727 176.870 -0.254 0.000 1.073 159 L CA 1.836 56.395 54.840 -0.469 0.000 0.748 159 L CB -0.959 40.506 42.059 -0.990 0.000 0.891 159 L HN 0.225 nan 8.230 nan 0.000 0.431 160 F N -0.029 119.828 119.950 -0.156 0.000 2.171 160 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 160 F C 2.689 178.465 175.800 -0.040 0.000 1.090 160 F CA 1.145 59.099 58.000 -0.077 0.000 1.293 160 F CB -1.010 37.998 39.000 0.013 0.000 1.013 160 F HN 0.100 nan 8.300 nan 0.000 0.486 161 R N 0.303 120.887 120.500 0.139 0.000 2.096 161 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 161 R C 2.024 178.347 176.300 0.038 0.000 1.127 161 R CA 1.612 57.761 56.100 0.082 0.000 0.968 161 R CB -0.425 29.909 30.300 0.057 0.000 0.861 161 R HN 0.388 nan 8.270 nan 0.000 0.440 162 E N 0.231 120.431 120.200 -0.000 0.000 2.150 162 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 162 E C 1.960 178.548 176.600 -0.019 0.000 0.985 162 E CA 0.978 57.364 56.400 -0.023 0.000 0.814 162 E CB -0.057 29.606 29.700 -0.062 0.000 0.752 162 E HN 0.333 nan 8.360 nan 0.000 0.466 163 A N 1.230 124.045 122.820 -0.007 0.000 1.972 163 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 163 A C 2.045 179.640 177.584 0.017 0.000 1.169 163 A CA 1.321 53.353 52.037 -0.008 0.000 0.635 163 A CB -0.324 18.678 19.000 0.003 0.000 0.810 163 A HN 0.176 nan 8.150 nan 0.000 0.446 164 Q N -0.889 118.938 119.800 0.045 0.000 2.083 164 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 164 Q C 2.258 178.275 176.000 0.028 0.000 0.969 164 Q CA 1.164 56.995 55.803 0.046 0.000 0.838 164 Q CB -0.308 28.468 28.738 0.064 0.000 0.900 164 Q HN 0.663 nan 8.270 nan 0.000 0.436 165 A N 0.409 123.241 122.820 0.020 0.000 2.216 165 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 165 A C 1.929 179.515 177.584 0.004 0.000 1.160 165 A CA 1.131 53.174 52.037 0.011 0.000 0.725 165 A CB -0.484 18.520 19.000 0.007 0.000 0.784 165 A HN 0.640 nan 8.150 nan 0.000 0.472 166 C N -4.661 114.639 119.300 0.000 0.000 3.525 166 C HA 0.602 5.062 4.460 -0.000 0.000 0.289 166 C C 1.567 176.555 174.990 -0.003 0.000 1.496 166 C CA 0.250 59.264 59.018 -0.006 0.000 1.804 166 C CB -0.339 27.391 27.740 -0.017 0.000 2.708 166 C HN 1.574 nan 8.230 nan 0.000 0.642 167 G N 1.194 109.997 108.800 0.006 0.000 2.157 167 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 167 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 167 G C 0.564 175.472 174.900 0.013 0.000 0.979 167 G CA 0.674 45.781 45.100 0.012 0.000 0.650 167 G HN 0.633 nan 8.290 nan 0.000 0.529 168 E N -0.980 119.221 120.200 0.002 0.000 2.230 168 E HA 0.242 4.592 4.350 -0.000 0.000 0.192 168 E C 1.060 177.673 176.600 0.022 0.000 0.987 168 E CA 0.323 56.717 56.400 -0.009 0.000 0.841 168 E CB 0.325 29.991 29.700 -0.057 0.000 0.783 168 E HN 0.476 nan 8.360 nan 0.000 0.481 169 L N 1.057 122.304 121.223 0.041 0.000 2.342 169 L HA 0.242 4.582 4.340 -0.000 0.000 0.271 169 L C -0.060 176.874 176.870 0.108 0.000 1.008 169 L CA -0.595 54.297 54.840 0.087 0.000 0.818 169 L CB 1.907 44.005 42.059 0.064 0.000 1.296 169 L HN 0.008 nan 8.230 nan 0.000 0.427 170 S N 2.216 118.020 115.700 0.174 0.000 2.580 170 S HA 0.248 4.718 4.470 -0.000 0.000 0.274 170 S C 1.072 175.740 174.600 0.112 0.000 1.329 170 S CA 0.051 58.331 58.200 0.132 0.000 1.036 170 S CB 1.715 64.989 63.200 0.123 0.000 0.919 170 S HN 0.760 nan 8.310 nan 0.000 0.515 171 A N 2.074 124.929 122.820 0.058 0.000 2.131 171 A HA -0.120 4.199 4.320 -0.000 0.000 0.220 171 A C 1.837 179.434 177.584 0.021 0.000 1.158 171 A CA 1.713 53.774 52.037 0.041 0.000 0.665 171 A CB -1.011 18.003 19.000 0.023 0.000 0.795 171 A HN 0.960 nan 8.150 nan 0.000 0.460 172 D N -0.363 120.028 120.400 -0.014 0.000 2.116 172 D HA -0.120 4.520 4.640 -0.000 0.000 0.193 172 D C 0.581 176.794 176.300 -0.145 0.000 0.998 172 D CA 0.783 54.719 54.000 -0.106 0.000 0.836 172 D CB -0.319 40.362 40.800 -0.198 0.000 0.951 172 D HN 0.559 nan 8.370 nan 0.000 0.449 173 H N 0.687 119.745 119.070 -0.020 0.000 2.732 173 H HA 0.063 4.619 4.556 -0.000 0.000 0.351 173 H C -0.291 175.030 175.328 -0.013 0.000 1.090 173 H CA -0.016 56.009 56.048 -0.039 0.000 1.431 173 H CB 0.757 30.473 29.762 -0.077 0.000 1.447 173 H HN 0.081 nan 8.280 nan 0.000 0.582 174 D N 4.265 124.733 120.400 0.115 0.000 2.339 174 D HA 0.069 4.709 4.640 -0.000 0.000 0.241 174 D C -1.532 174.849 176.300 0.135 0.000 1.183 174 D CA -2.137 51.925 54.000 0.104 0.000 0.859 174 D CB 1.239 42.087 40.800 0.081 0.000 1.067 174 D HN 0.229 nan 8.370 nan 0.000 0.484 175 P HA -0.115 nan 4.420 nan 0.000 0.216 175 P C 0.647 178.142 177.300 0.325 0.000 1.150 175 P CA 0.856 64.112 63.100 0.261 0.000 0.837 175 P CB 0.492 32.344 31.700 0.253 0.000 0.786 176 D N -0.097 120.438 120.400 0.225 0.000 2.117 176 D HA -0.069 4.571 4.640 -0.000 0.000 0.198 176 D C 2.072 178.516 176.300 0.240 0.000 0.982 176 D CA 1.431 55.563 54.000 0.221 0.000 0.828 176 D CB -0.415 40.476 40.800 0.152 0.000 0.967 176 D HN 0.100 nan 8.370 nan 0.000 0.464 177 A N 0.932 123.868 122.820 0.193 0.000 1.898 177 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 177 A C 2.181 179.897 177.584 0.220 0.000 1.181 177 A CA 0.819 52.961 52.037 0.175 0.000 0.620 177 A CB -0.630 18.439 19.000 0.115 0.000 0.819 177 A HN 0.162 nan 8.150 nan 0.000 0.442 178 L N -0.347 120.998 121.223 0.205 0.000 2.056 178 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 178 L C 2.778 180.019 176.870 0.617 0.000 1.078 178 L CA 1.886 56.854 54.840 0.213 0.000 0.749 178 L CB -0.696 41.260 42.059 -0.171 0.000 0.901 178 L HN 0.362 nan 8.230 nan 0.000 0.433 179 A N -1.095 122.165 122.820 0.733 0.000 1.933 179 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 179 A C 2.329 180.319 177.584 0.676 0.000 1.175 179 A CA 1.891 54.390 52.037 0.770 0.000 0.628 179 A CB -0.614 18.696 19.000 0.517 0.000 0.814 179 A HN 0.573 nan 8.150 nan 0.000 0.444 180 E N -0.277 120.218 120.200 0.492 0.000 2.046 180 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 180 E C 2.175 179.027 176.600 0.419 0.000 0.982 180 E CA 0.885 57.537 56.400 0.421 0.000 0.800 180 E CB -0.245 29.624 29.700 0.283 0.000 0.756 180 E HN 0.518 nan 8.360 nan 0.000 0.449 181 A N 0.761 123.826 122.820 0.408 0.000 1.902 181 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 181 A C 2.000 179.854 177.584 0.449 0.000 1.181 181 A CA 1.324 53.612 52.037 0.419 0.000 0.623 181 A CB -0.962 18.286 19.000 0.414 0.000 0.818 181 A HN 0.515 nan 8.150 nan 0.000 0.443 182 F N -0.824 119.305 119.950 0.298 0.000 2.065 182 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 182 F C 1.987 177.733 175.800 -0.090 0.000 1.112 182 F CA 2.172 60.079 58.000 -0.154 0.000 1.212 182 F CB -0.447 38.431 39.000 -0.203 0.000 0.975 182 F HN 0.401 nan 8.300 nan 0.000 0.476 183 W N 0.376 121.876 121.300 0.334 0.000 2.436 183 W HA -0.054 4.606 4.660 0.001 0.000 0.284 183 W C 2.364 178.957 176.519 0.123 0.000 1.225 183 W CA 1.087 58.598 57.345 0.276 0.000 1.271 183 W CB -0.483 29.223 29.460 0.409 0.000 1.114 183 W HN 0.012 nan 8.180 nan 0.000 0.559 184 I N 0.039 120.774 120.570 0.276 0.000 2.127 184 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 184 I C 2.663 178.758 176.117 -0.036 0.000 1.075 184 I CA 1.794 63.179 61.300 0.142 0.000 1.334 184 I CB -1.155 36.939 38.000 0.158 0.000 1.040 184 I HN 0.083 nan 8.210 nan 0.000 0.405 185 G N -0.309 108.395 108.800 -0.159 0.000 2.403 185 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 185 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 185 G C 1.563 175.780 174.900 -1.138 0.000 1.154 185 G CA 0.093 44.886 45.100 -0.512 0.000 0.784 185 G HN 0.546 nan 8.290 nan 0.000 0.538 186 W N 1.353 121.801 121.300 -1.421 0.000 2.363 186 W HA -0.046 4.613 4.660 -0.001 0.000 0.296 186 W C 1.992 178.222 176.519 -0.481 0.000 1.212 186 W CA 1.239 57.890 57.345 -1.158 0.000 1.260 186 W CB 0.202 28.947 29.460 -1.192 0.000 1.131 186 W HN 0.202 nan 8.180 nan 0.000 0.530 187 E N -0.071 119.990 120.200 -0.232 0.000 2.153 187 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 187 E C 2.301 178.758 176.600 -0.239 0.000 0.988 187 E CA 1.508 57.816 56.400 -0.154 0.000 0.811 187 E CB -0.879 28.868 29.700 0.077 0.000 0.746 187 E HN 0.409 nan 8.360 nan 0.000 0.466 188 G N 0.842 109.484 108.800 -0.263 0.000 2.430 188 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.216 188 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.216 188 G C 1.722 176.465 174.900 -0.263 0.000 1.146 188 G CA 0.780 45.753 45.100 -0.211 0.000 0.793 188 G HN 0.357 nan 8.290 nan 0.000 0.537 189 A N 0.913 123.483 122.820 -0.417 0.000 1.902 189 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 189 A C 2.353 179.690 177.584 -0.413 0.000 1.181 189 A CA 1.176 52.982 52.037 -0.385 0.000 0.623 189 A CB -0.363 18.375 19.000 -0.436 0.000 0.818 189 A HN 0.343 nan 8.150 nan 0.000 0.443 190 I N -0.517 119.713 120.570 -0.568 0.000 2.179 190 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 190 I C 2.480 178.466 176.117 -0.219 0.000 1.088 190 I CA 1.359 62.407 61.300 -0.421 0.000 1.357 190 I CB -0.279 37.449 38.000 -0.453 0.000 1.051 190 I HN 0.456 nan 8.210 nan 0.000 0.409 191 L N 0.501 121.610 121.223 -0.190 0.000 1.997 191 L HA -0.298 4.042 4.340 -0.000 0.000 0.216 191 L C 2.825 179.633 176.870 -0.103 0.000 1.074 191 L CA 1.714 56.483 54.840 -0.117 0.000 0.763 191 L CB -0.302 41.696 42.059 -0.101 0.000 0.890 191 L HN 0.192 nan 8.230 nan 0.000 0.434 192 R N -0.278 120.147 120.500 -0.126 0.000 2.090 192 R HA -0.029 4.311 4.340 -0.000 0.000 0.228 192 R C 2.200 178.427 176.300 -0.122 0.000 1.110 192 R CA 1.244 57.279 56.100 -0.108 0.000 0.973 192 R CB -0.867 29.371 30.300 -0.103 0.000 0.869 192 R HN 0.559 nan 8.270 nan 0.000 0.440 193 A N 1.257 123.986 122.820 -0.151 0.000 1.898 193 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 193 A C 2.193 179.738 177.584 -0.065 0.000 1.181 193 A CA 1.621 53.558 52.037 -0.167 0.000 0.620 193 A CB -0.301 18.605 19.000 -0.157 0.000 0.819 193 A HN 0.241 nan 8.150 nan 0.000 0.442 194 K N -0.727 119.664 120.400 -0.015 0.000 2.097 194 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 194 K C 1.883 178.482 176.600 -0.000 0.000 1.050 194 K CA 1.295 57.599 56.287 0.028 0.000 0.938 194 K CB -0.276 32.231 32.500 0.013 0.000 0.718 194 K HN 0.322 nan 8.250 nan 0.000 0.442 195 L N 1.747 122.951 121.223 -0.030 0.000 2.017 195 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 195 L C 1.469 178.316 176.870 -0.039 0.000 1.073 195 L CA 1.927 56.748 54.840 -0.033 0.000 0.745 195 L CB -0.254 41.781 42.059 -0.041 0.000 0.894 195 L HN 0.211 nan 8.230 nan 0.000 0.432 196 E N -0.656 119.505 120.200 -0.065 0.000 2.442 196 E HA 0.073 4.423 4.350 -0.000 0.000 0.195 196 E C 0.441 176.989 176.600 -0.087 0.000 1.030 196 E CA 0.292 56.644 56.400 -0.080 0.000 0.869 196 E CB 0.149 29.784 29.700 -0.109 0.000 0.857 196 E HN 0.410 nan 8.360 nan 0.000 0.505 197 L N 1.272 122.455 121.223 -0.067 0.000 3.597 197 L HA -0.298 4.041 4.340 -0.000 0.000 0.440 197 L C -0.156 176.610 176.870 -0.175 0.000 1.277 197 L CA 0.590 55.421 54.840 -0.015 0.000 0.852 197 L CB -1.806 40.275 42.059 0.037 0.000 1.708 197 L HN 0.314 nan 8.230 nan 0.000 0.885 198 R N -1.724 118.463 120.500 -0.522 0.000 2.690 198 R HA 0.458 4.798 4.340 -0.000 0.000 0.269 198 R C -2.780 172.828 176.300 -1.154 0.000 1.037 198 R CA -1.373 54.224 56.100 -0.837 0.000 0.877 198 R CB 1.248 31.321 30.300 -0.378 0.000 1.255 198 R HN -0.234 nan 8.270 nan 0.000 0.467 199 P HA 0.060 nan 4.420 nan 0.000 0.249 199 P C -0.255 176.607 177.300 -0.731 0.000 1.229 199 P CA 0.485 63.087 63.100 -0.829 0.000 0.788 199 P CB 0.220 31.626 31.700 -0.491 0.000 1.072 200 D N 1.588 121.684 120.400 -0.507 0.000 2.133 200 D HA -0.160 4.480 4.640 -0.000 0.000 0.192 200 D C -0.752 175.433 176.300 -0.192 0.000 1.001 200 D CA 1.737 55.558 54.000 -0.298 0.000 0.844 200 D CB -2.072 38.639 40.800 -0.147 0.000 0.944 200 D HN 0.301 nan 8.370 nan 0.000 0.447 201 P HA -0.051 nan 4.420 nan 0.000 0.220 201 P C 1.462 178.758 177.300 -0.007 0.000 1.148 201 P CA 0.740 63.794 63.100 -0.077 0.000 0.803 201 P CB -0.000 31.631 31.700 -0.115 0.000 0.782 202 L N -1.509 119.663 121.223 -0.086 0.000 2.027 202 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 202 L C 2.489 179.536 176.870 0.295 0.000 1.074 202 L CA 1.729 56.629 54.840 0.100 0.000 0.745 202 L CB -1.229 40.858 42.059 0.047 0.000 0.898 202 L HN 0.165 nan 8.230 nan 0.000 0.433 203 H N -1.682 117.481 119.070 0.155 0.000 2.395 203 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 203 H C 2.614 178.013 175.328 0.118 0.000 1.070 203 H CA 0.981 57.108 56.048 0.132 0.000 1.356 203 H CB 0.142 29.949 29.762 0.075 0.000 1.401 203 H HN 0.204 nan 8.280 nan 0.000 0.524 204 S N 0.448 116.280 115.700 0.220 0.000 2.356 204 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 204 S C 1.968 176.677 174.600 0.181 0.000 1.032 204 S CA 1.235 59.529 58.200 0.157 0.000 1.005 204 S CB -0.415 62.851 63.200 0.111 0.000 0.867 204 S HN 0.403 nan 8.310 nan 0.000 0.449 205 F N 2.669 122.691 119.950 0.120 0.000 2.095 205 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 205 F C 2.602 178.540 175.800 0.231 0.000 1.104 205 F CA 2.434 60.525 58.000 0.152 0.000 1.232 205 F CB -1.240 37.832 39.000 0.120 0.000 0.987 205 F HN 0.395 nan 8.300 nan 0.000 0.475 206 T N -1.611 112.889 114.554 -0.089 0.000 2.904 206 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 206 T C 2.184 176.876 174.700 -0.012 0.000 1.059 206 T CA 1.085 63.110 62.100 -0.126 0.000 1.137 206 T CB -0.620 68.355 68.868 0.180 0.000 0.879 206 T HN 0.379 nan 8.240 nan 0.000 0.467 207 R N 0.959 121.480 120.500 0.036 0.000 2.083 207 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 207 R C 2.414 178.696 176.300 -0.030 0.000 1.137 207 R CA 2.097 58.213 56.100 0.026 0.000 0.951 207 R CB -0.733 29.595 30.300 0.047 0.000 0.851 207 R HN 0.427 nan 8.270 nan 0.000 0.434 208 T N 0.029 114.551 114.554 -0.054 0.000 2.812 208 T HA -0.087 4.263 4.350 -0.000 0.000 0.264 208 T C 1.300 175.881 174.700 -0.200 0.000 1.042 208 T CA 1.082 63.122 62.100 -0.100 0.000 1.140 208 T CB -0.276 68.571 68.868 -0.035 0.000 0.870 208 T HN 0.202 nan 8.240 nan 0.000 0.445 209 F N 2.017 121.751 119.950 -0.360 0.000 2.171 209 F HA 0.053 4.580 4.527 -0.001 0.000 0.300 209 F C 2.380 177.946 175.800 -0.391 0.000 1.090 209 F CA 1.056 58.856 58.000 -0.334 0.000 1.293 209 F CB -0.559 38.131 39.000 -0.517 0.000 1.013 209 F HN 0.205 nan 8.300 nan 0.000 0.486 210 G N 0.122 108.877 108.800 -0.075 0.000 2.479 210 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 210 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 210 G C 1.719 176.489 174.900 -0.217 0.000 1.115 210 G CA 0.342 45.449 45.100 0.012 0.000 0.757 210 G HN 0.169 nan 8.290 nan 0.000 0.560 211 R N 0.116 120.396 120.500 -0.365 0.000 2.189 211 R HA -0.021 4.319 4.340 -0.000 0.000 0.223 211 R C 1.812 177.815 176.300 -0.495 0.000 1.092 211 R CA 0.583 56.462 56.100 -0.368 0.000 0.989 211 R CB -0.656 29.407 30.300 -0.393 0.000 0.876 211 R HN 0.469 nan 8.270 nan 0.000 0.457 212 H N -0.437 118.183 119.070 -0.751 0.000 2.545 212 H HA 0.011 4.568 4.556 0.000 0.000 0.282 212 H C 0.065 174.950 175.328 -0.739 0.000 1.020 212 H CA 0.493 56.020 56.048 -0.868 0.000 1.243 212 H CB -0.075 28.869 29.762 -1.362 0.000 1.377 212 H HN -0.016 nan 8.280 nan 0.000 0.581 213 F N -0.419 119.432 119.950 -0.165 0.000 2.432 213 F HA 0.294 4.821 4.527 -0.000 0.000 0.329 213 F C 0.869 176.633 175.800 -0.059 0.000 1.076 213 F CA -1.167 56.755 58.000 -0.129 0.000 1.018 213 F CB 0.414 39.361 39.000 -0.089 0.000 1.201 213 F HN -0.350 nan 8.300 nan 0.000 0.489 214 V N 0.000 120.016 119.914 0.171 0.000 2.409 214 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 214 V CA 0.000 62.356 62.300 0.094 0.000 1.235 214 V CB 0.000 31.866 31.823 0.071 0.000 1.184 214 V HN 0.000 nan 8.190 nan 0.000 0.556