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 3gn6_1_B DATA FIRST_RESID 21 DATA SEQUENCE FNPWTDAALD TIRDVNQALT LYAEXRVVPA HHDAFLAAID TVSAKLRVLP DATA SEQUENCE GFLSLALKQX SGDSTXVKNY PETYKGVLAT AYLDGVAAGT QPYFYNLFVR DATA SEQUENCE FADGRAARAA GFEALFETHI HPLLHAXAXX XXDGPELLAY RAVLQSVVAG DATA SEQUENCE DRHAIYRGAE EIRSFLRRPV ELPERETVTV ENHVXVPEDK HAAWEPQVAI DATA SEQUENCE LLQVAQDTFE PQDEPSGVGL PGARDNRYYR KALSTEILRN AHADGGLRAY DATA SEQUENCE IXHGVWESVW DHENSHLDPR FLAAAGPVGA AAVVGPVEPF YLTRRLVVAD 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 21 F HA 0.000 nan 4.527 nan 0.000 0.279 21 F C 0.000 175.669 175.800 -0.219 0.000 0.967 21 F CA 0.000 57.903 58.000 -0.162 0.000 1.383 21 F CB 0.000 38.912 39.000 -0.147 0.000 1.145 22 N N 3.981 122.619 118.700 -0.105 0.000 2.406 22 N HA 0.277 5.017 4.740 -0.000 0.000 0.251 22 N C -1.510 173.896 175.510 -0.174 0.000 1.069 22 N CA -2.094 50.833 53.050 -0.205 0.000 0.947 22 N CB 1.315 39.697 38.487 -0.174 0.000 1.111 22 N HN -0.032 nan 8.380 nan 0.000 0.497 23 P HA 0.047 nan 4.420 nan 0.000 0.245 23 P C 0.442 177.854 177.300 0.187 0.000 1.212 23 P CA 0.538 63.611 63.100 -0.045 0.000 0.774 23 P CB 0.087 31.783 31.700 -0.007 0.000 0.999 24 W N 1.057 122.354 121.300 -0.006 0.000 3.077 24 W HA 0.124 4.784 4.660 -0.000 0.000 0.266 24 W C 1.134 177.663 176.519 0.017 0.000 1.300 24 W CA 0.093 57.454 57.345 0.026 0.000 1.586 24 W CB -1.440 28.042 29.460 0.037 0.000 1.103 24 W HN -0.064 nan 8.180 nan 0.000 0.652 25 T N -1.885 112.784 114.554 0.191 0.000 2.855 25 T HA -0.043 4.307 4.350 -0.000 0.000 0.314 25 T C 0.959 175.710 174.700 0.085 0.000 1.077 25 T CA 0.170 62.334 62.100 0.107 0.000 1.095 25 T CB 1.345 70.237 68.868 0.039 0.000 0.987 25 T HN -0.111 nan 8.240 nan 0.000 0.546 26 D N 1.298 121.731 120.400 0.054 0.000 2.123 26 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 26 D C 2.268 178.585 176.300 0.029 0.000 0.992 26 D CA 1.815 55.836 54.000 0.034 0.000 0.833 26 D CB -0.505 40.306 40.800 0.019 0.000 0.954 26 D HN 0.751 nan 8.370 nan 0.000 0.455 27 A N 0.332 123.164 122.820 0.020 0.000 1.902 27 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 27 A C 2.320 179.914 177.584 0.017 0.000 1.181 27 A CA 2.160 54.202 52.037 0.009 0.000 0.623 27 A CB -1.009 17.985 19.000 -0.010 0.000 0.818 27 A HN 0.294 nan 8.150 nan 0.000 0.443 28 A N -0.255 122.578 122.820 0.023 0.000 1.902 28 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 28 A C 2.187 179.837 177.584 0.109 0.000 1.181 28 A CA 1.479 53.538 52.037 0.035 0.000 0.623 28 A CB -0.629 18.384 19.000 0.021 0.000 0.818 28 A HN 0.470 nan 8.150 nan 0.000 0.443 29 L N -0.411 120.875 121.223 0.106 0.000 2.012 29 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 29 L C 2.912 179.827 176.870 0.074 0.000 1.073 29 L CA 1.819 56.719 54.840 0.100 0.000 0.748 29 L CB -1.274 40.821 42.059 0.060 0.000 0.891 29 L HN 0.624 nan 8.230 nan 0.000 0.431 30 D N -0.562 119.869 120.400 0.051 0.000 2.203 30 D HA -0.266 4.374 4.640 -0.000 0.000 0.199 30 D C 1.952 178.283 176.300 0.052 0.000 0.997 30 D CA 1.916 55.940 54.000 0.039 0.000 0.863 30 D CB -0.958 39.858 40.800 0.025 0.000 0.928 30 D HN 0.564 nan 8.370 nan 0.000 0.458 31 T N -2.361 112.240 114.554 0.078 0.000 3.160 31 T HA 0.264 4.614 4.350 -0.000 0.000 0.257 31 T C 0.760 175.533 174.700 0.121 0.000 1.147 31 T CA -0.245 61.914 62.100 0.099 0.000 1.064 31 T CB -0.720 68.218 68.868 0.117 0.000 0.949 31 T HN 0.528 nan 8.240 nan 0.000 0.526 32 I N 1.615 122.239 120.570 0.089 0.000 2.352 32 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 32 I C 2.042 178.174 176.117 0.025 0.000 1.036 32 I CA -0.746 60.575 61.300 0.036 0.000 1.336 32 I CB 1.077 39.073 38.000 -0.007 0.000 1.407 32 I HN 0.188 nan 8.210 nan 0.000 0.497 33 R N 4.492 125.003 120.500 0.020 0.000 2.075 33 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 33 R C 1.020 177.331 176.300 0.019 0.000 1.140 33 R CA 1.864 57.978 56.100 0.024 0.000 0.928 33 R CB -1.667 28.651 30.300 0.029 0.000 0.834 33 R HN 0.802 nan 8.270 nan 0.000 0.429 34 D N 0.935 121.343 120.400 0.013 0.000 2.393 34 D HA 0.454 5.094 4.640 -0.000 0.000 0.232 34 D C 0.904 177.211 176.300 0.012 0.000 1.192 34 D CA 0.165 54.174 54.000 0.015 0.000 0.882 34 D CB 0.832 41.643 40.800 0.019 0.000 1.038 34 D HN 0.843 nan 8.370 nan 0.000 0.499 35 V N -1.339 118.585 119.914 0.016 0.000 3.432 35 V HA 0.268 4.388 4.120 -0.000 0.000 0.298 35 V C 0.930 177.038 176.094 0.022 0.000 1.464 35 V CA -0.336 61.974 62.300 0.018 0.000 1.046 35 V CB 0.232 32.064 31.823 0.016 0.000 0.887 35 V HN 0.447 nan 8.190 nan 0.000 0.441 36 N N 3.204 121.917 118.700 0.022 0.000 2.802 36 N HA 0.231 4.971 4.740 -0.000 0.000 0.288 36 N C -0.017 175.509 175.510 0.027 0.000 1.268 36 N CA 0.188 53.252 53.050 0.024 0.000 1.035 36 N CB -0.146 38.354 38.487 0.021 0.000 1.353 36 N HN 0.940 nan 8.380 nan 0.000 0.522 37 Q N -1.590 118.228 119.800 0.031 0.000 2.633 37 Q HA 0.545 4.885 4.340 -0.000 0.000 0.289 37 Q C -1.372 174.653 176.000 0.042 0.000 0.940 37 Q CA -1.130 54.693 55.803 0.033 0.000 0.785 37 Q CB 0.434 29.190 28.738 0.030 0.000 1.467 37 Q HN 0.021 nan 8.270 nan 0.000 0.401 38 A N 1.444 124.289 122.820 0.043 0.000 2.531 38 A HA 0.433 4.753 4.320 -0.000 0.000 0.236 38 A C -0.491 177.131 177.584 0.062 0.000 1.062 38 A CA 0.126 52.194 52.037 0.052 0.000 0.760 38 A CB -0.051 18.974 19.000 0.042 0.000 0.995 38 A HN 0.522 nan 8.150 nan 0.000 0.501 39 L N 1.743 123.022 121.223 0.093 0.000 2.381 39 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 39 L C -0.232 176.716 176.870 0.130 0.000 0.997 39 L CA -0.475 54.425 54.840 0.101 0.000 0.818 39 L CB 2.576 44.697 42.059 0.103 0.000 1.310 39 L HN 0.683 nan 8.230 nan 0.000 0.416 40 T N 3.705 118.321 114.554 0.104 0.000 2.791 40 T HA 0.489 4.838 4.350 -0.000 0.000 0.288 40 T C -0.154 174.613 174.700 0.112 0.000 0.999 40 T CA -0.466 61.693 62.100 0.098 0.000 0.952 40 T CB 0.926 69.864 68.868 0.117 0.000 0.938 40 T HN 0.266 nan 8.240 nan 0.000 0.444 41 L N 4.099 125.347 121.223 0.041 0.000 2.319 41 L HA 0.442 4.782 4.340 -0.000 0.000 0.280 41 L C -0.637 176.249 176.870 0.028 0.000 1.099 41 L CA -0.640 54.167 54.840 -0.055 0.000 0.828 41 L CB 0.124 41.832 42.059 -0.585 0.000 1.150 41 L HN 0.629 nan 8.230 nan 0.000 0.442 42 Y N 3.287 123.669 120.300 0.137 0.000 2.406 42 Y HA 0.701 5.251 4.550 -0.000 0.000 0.340 42 Y C -0.767 175.303 175.900 0.284 0.000 0.975 42 Y CA -0.821 57.306 58.100 0.045 0.000 1.056 42 Y CB 1.835 40.253 38.460 -0.069 0.000 1.210 42 Y HN 0.601 nan 8.280 nan 0.000 0.448 43 A N 5.392 127.941 122.820 -0.453 0.000 2.449 43 A HA 0.733 5.053 4.320 -0.000 0.000 0.302 43 A C -1.274 176.071 177.584 -0.399 0.000 1.048 43 A CA -0.806 51.118 52.037 -0.187 0.000 0.708 43 A CB 1.530 20.710 19.000 0.300 0.000 1.274 43 A HN 0.814 nan 8.150 nan 0.000 0.410 47 V N 2.855 122.673 119.914 -0.159 0.000 2.569 47 V HA 0.380 4.500 4.120 -0.000 0.000 0.301 47 V C 0.132 176.269 176.094 0.071 0.000 1.044 47 V CA -0.948 61.304 62.300 -0.079 0.000 0.874 47 V CB 1.824 33.486 31.823 -0.269 0.000 1.002 47 V HN 0.596 nan 8.190 nan 0.000 0.424 48 V N 3.245 123.216 119.914 0.095 0.000 3.003 48 V HA 0.395 4.515 4.120 -0.000 0.000 0.305 48 V C -1.580 174.613 176.094 0.165 0.000 1.078 48 V CA -1.109 61.244 62.300 0.088 0.000 1.083 48 V CB 0.845 32.687 31.823 0.032 0.000 1.039 48 V HN 0.620 nan 8.190 nan 0.000 0.481 49 P HA -0.104 nan 4.420 nan 0.000 0.216 49 P C 1.587 178.974 177.300 0.145 0.000 1.150 49 P CA 2.330 65.577 63.100 0.244 0.000 0.843 49 P CB 0.003 31.799 31.700 0.160 0.000 0.787 50 A N -1.119 121.700 122.820 -0.001 0.000 2.070 50 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 50 A C 1.528 179.037 177.584 -0.124 0.000 1.159 50 A CA 1.496 53.464 52.037 -0.115 0.000 0.656 50 A CB -1.207 17.636 19.000 -0.261 0.000 0.800 50 A HN 0.268 nan 8.150 nan 0.000 0.453 51 H N -2.593 116.548 119.070 0.119 0.000 2.594 51 H HA 0.116 4.672 4.556 -0.000 0.000 0.279 51 H C 1.432 176.851 175.328 0.152 0.000 1.042 51 H CA 0.301 56.418 56.048 0.114 0.000 1.177 51 H CB -0.309 29.514 29.762 0.101 0.000 1.524 51 H HN 0.782 nan 8.280 nan 0.000 0.537 52 H N 1.035 120.176 119.070 0.119 0.000 2.326 52 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 52 H C 0.841 176.205 175.328 0.060 0.000 1.081 52 H CA 1.130 57.188 56.048 0.017 0.000 1.334 52 H CB 0.643 30.298 29.762 -0.179 0.000 1.385 52 H HN 0.183 nan 8.280 nan 0.000 0.504 53 D N 0.635 121.016 120.400 -0.033 0.000 2.104 53 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 53 D C 2.274 178.540 176.300 -0.057 0.000 0.994 53 D CA 1.299 55.239 54.000 -0.100 0.000 0.830 53 D CB -0.585 40.208 40.800 -0.011 0.000 0.959 53 D HN 0.478 nan 8.370 nan 0.000 0.452 54 A N 0.295 123.137 122.820 0.036 0.000 1.908 54 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 54 A C 2.151 179.745 177.584 0.016 0.000 1.181 54 A CA 1.311 53.371 52.037 0.038 0.000 0.627 54 A CB -1.055 18.003 19.000 0.097 0.000 0.818 54 A HN 0.303 nan 8.150 nan 0.000 0.445 55 F N 0.493 120.387 119.950 -0.094 0.000 2.134 55 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 55 F C 1.870 177.544 175.800 -0.210 0.000 1.097 55 F CA 1.642 59.563 58.000 -0.132 0.000 1.264 55 F CB -0.218 38.723 39.000 -0.098 0.000 1.001 55 F HN 0.137 nan 8.300 nan 0.000 0.479 56 L N -0.048 120.993 121.223 -0.302 0.000 2.093 56 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 56 L C 2.825 179.508 176.870 -0.312 0.000 1.085 56 L CA 1.074 55.676 54.840 -0.396 0.000 0.755 56 L CB -1.253 40.609 42.059 -0.328 0.000 0.904 56 L HN 0.261 nan 8.230 nan 0.000 0.435 57 A N 0.168 122.856 122.820 -0.220 0.000 1.933 57 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 57 A C 2.528 179.985 177.584 -0.213 0.000 1.175 57 A CA 1.787 53.719 52.037 -0.175 0.000 0.628 57 A CB -0.607 18.326 19.000 -0.113 0.000 0.814 57 A HN 0.410 nan 8.150 nan 0.000 0.444 58 A N -0.068 122.606 122.820 -0.243 0.000 1.898 58 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 58 A C 1.994 179.383 177.584 -0.325 0.000 1.181 58 A CA 1.495 53.382 52.037 -0.251 0.000 0.620 58 A CB -0.453 18.435 19.000 -0.186 0.000 0.819 58 A HN 0.397 nan 8.150 nan 0.000 0.442 59 I N 0.813 121.114 120.570 -0.448 0.000 2.208 59 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 59 I C 1.728 177.700 176.117 -0.241 0.000 1.097 59 I CA 1.624 62.700 61.300 -0.373 0.000 1.363 59 I CB -1.538 36.163 38.000 -0.499 0.000 1.051 59 I HN 0.290 nan 8.210 nan 0.000 0.413 60 D N 0.490 120.750 120.400 -0.234 0.000 2.144 60 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 60 D C 2.179 178.369 176.300 -0.185 0.000 0.984 60 D CA 1.484 55.379 54.000 -0.175 0.000 0.834 60 D CB -0.255 40.455 40.800 -0.149 0.000 0.955 60 D HN 0.290 nan 8.370 nan 0.000 0.465 61 T N 0.487 114.899 114.554 -0.237 0.000 2.708 61 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 61 T C 2.282 176.803 174.700 -0.300 0.000 1.037 61 T CA 0.753 62.674 62.100 -0.298 0.000 1.146 61 T CB -0.362 68.231 68.868 -0.457 0.000 0.865 61 T HN -0.023 nan 8.240 nan 0.000 0.435 62 V N 2.286 122.034 119.914 -0.278 0.000 2.343 62 V HA -0.184 3.935 4.120 -0.000 0.000 0.247 62 V C 2.880 178.907 176.094 -0.112 0.000 1.051 62 V CA 2.072 64.282 62.300 -0.150 0.000 1.036 62 V CB -0.956 30.849 31.823 -0.030 0.000 0.654 62 V HN 0.683 nan 8.190 nan 0.000 0.451 63 S N 0.999 116.624 115.700 -0.125 0.000 2.383 63 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 63 S C 2.085 176.554 174.600 -0.217 0.000 1.026 63 S CA 1.327 59.436 58.200 -0.152 0.000 0.981 63 S CB -0.484 62.661 63.200 -0.091 0.000 0.818 63 S HN 0.560 nan 8.310 nan 0.000 0.472 64 A N 2.158 124.873 122.820 -0.175 0.000 1.933 64 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 64 A C 2.270 179.752 177.584 -0.171 0.000 1.175 64 A CA 1.454 53.394 52.037 -0.162 0.000 0.628 64 A CB -0.526 18.395 19.000 -0.132 0.000 0.814 64 A HN 0.616 nan 8.150 nan 0.000 0.444 65 K N -0.501 119.803 120.400 -0.160 0.000 2.097 65 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 65 K C 1.778 178.288 176.600 -0.151 0.000 1.050 65 K CA 1.182 57.397 56.287 -0.120 0.000 0.938 65 K CB -0.279 32.175 32.500 -0.077 0.000 0.718 65 K HN 0.448 nan 8.250 nan 0.000 0.442 66 L N 0.997 122.075 121.223 -0.240 0.000 2.131 66 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 66 L C 2.515 178.905 176.870 -0.800 0.000 1.087 66 L CA 0.783 55.398 54.840 -0.376 0.000 0.767 66 L CB -0.343 41.495 42.059 -0.367 0.000 0.917 66 L HN 0.193 nan 8.230 nan 0.000 0.441 67 R N 0.836 120.807 120.500 -0.882 0.000 2.237 67 R HA -0.084 4.256 4.340 -0.000 0.000 0.219 67 R C 1.697 177.816 176.300 -0.301 0.000 1.080 67 R CA 1.525 57.099 56.100 -0.877 0.000 0.995 67 R CB -0.727 29.306 30.300 -0.445 0.000 0.875 67 R HN 0.389 nan 8.270 nan 0.000 0.462 68 V N -1.061 118.731 119.914 -0.205 0.000 3.623 68 V HA 0.269 4.389 4.120 -0.000 0.000 0.271 68 V C 0.809 176.892 176.094 -0.018 0.000 1.248 68 V CA -0.044 62.212 62.300 -0.075 0.000 1.156 68 V CB -0.440 31.345 31.823 -0.063 0.000 0.870 68 V HN 0.076 nan 8.190 nan 0.000 0.453 69 L N 1.573 122.792 121.223 -0.006 0.000 2.350 69 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 69 L C -2.151 174.807 176.870 0.147 0.000 1.099 69 L CA -1.957 52.931 54.840 0.080 0.000 0.808 69 L CB 0.498 42.631 42.059 0.123 0.000 1.149 69 L HN 0.040 nan 8.230 nan 0.000 0.442 70 P HA 0.067 nan 4.420 nan 0.000 0.264 70 P C 0.749 178.155 177.300 0.176 0.000 1.193 70 P CA 0.510 63.681 63.100 0.118 0.000 0.763 70 P CB 0.709 32.455 31.700 0.078 0.000 0.810 71 G N 2.247 111.148 108.800 0.169 0.000 2.179 71 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 71 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 71 G C -0.046 175.014 174.900 0.268 0.000 0.977 71 G CA -0.331 44.884 45.100 0.191 0.000 0.641 71 G HN 0.559 nan 8.290 nan 0.000 0.533 72 F N 1.449 121.467 119.950 0.114 0.000 2.456 72 F HA 0.622 5.149 4.527 -0.000 0.000 0.358 72 F C 1.295 177.027 175.800 -0.114 0.000 1.095 72 F CA -0.363 57.601 58.000 -0.060 0.000 1.216 72 F CB 0.444 39.410 39.000 -0.055 0.000 1.125 72 F HN -0.048 nan 8.300 nan 0.000 0.549 73 L N 3.360 124.020 121.223 -0.939 0.000 2.356 73 L HA 0.275 4.615 4.340 -0.000 0.000 0.193 73 L C 0.360 176.662 176.870 -0.946 0.000 1.087 73 L CA 0.518 54.949 54.840 -0.682 0.000 0.817 73 L CB -0.392 41.410 42.059 -0.427 0.000 1.035 73 L HN 0.710 nan 8.230 nan 0.000 0.482 74 S N -0.899 114.019 115.700 -1.303 0.000 2.578 74 S HA 0.552 5.022 4.470 -0.000 0.000 0.272 74 S C -1.340 172.911 174.600 -0.581 0.000 1.145 74 S CA -0.805 56.911 58.200 -0.806 0.000 0.835 74 S CB 2.088 65.057 63.200 -0.385 0.000 1.104 74 S HN 0.121 nan 8.310 nan 0.000 0.458 75 L N 1.253 122.432 121.223 -0.072 0.000 2.408 75 L HA 0.938 5.278 4.340 -0.000 0.000 0.268 75 L C -0.941 175.961 176.870 0.053 0.000 0.986 75 L CA -0.619 54.256 54.840 0.059 0.000 0.820 75 L CB 1.787 43.979 42.059 0.222 0.000 1.303 75 L HN 1.241 nan 8.230 nan 0.000 0.411 76 A N 4.812 127.685 122.820 0.089 0.000 2.374 76 A HA 0.699 5.019 4.320 -0.000 0.000 0.305 76 A C -1.769 175.955 177.584 0.232 0.000 1.053 76 A CA -0.477 51.616 52.037 0.092 0.000 0.726 76 A CB 1.620 20.580 19.000 -0.067 0.000 1.229 76 A HN 0.652 nan 8.150 nan 0.000 0.431 77 L N 2.347 123.700 121.223 0.217 0.000 2.305 77 L HA 0.603 4.943 4.340 -0.000 0.000 0.284 77 L C -0.509 176.592 176.870 0.386 0.000 1.013 77 L CA 0.044 55.070 54.840 0.309 0.000 0.819 77 L CB 1.101 43.285 42.059 0.207 0.000 1.227 77 L HN 0.634 nan 8.230 nan 0.000 0.417 78 K N 4.855 125.547 120.400 0.487 0.000 2.345 78 K HA 0.393 4.713 4.320 -0.000 0.000 0.255 78 K C -1.049 175.871 176.600 0.533 0.000 0.934 78 K CA -0.711 55.852 56.287 0.459 0.000 0.801 78 K CB 2.619 35.334 32.500 0.360 0.000 1.137 78 K HN 0.639 nan 8.250 nan 0.000 0.424 82 G N 0.371 109.317 108.800 0.243 0.000 2.561 82 G HA2 0.555 4.515 3.960 -0.000 0.000 0.310 82 G HA3 0.555 4.515 3.960 -0.000 0.000 0.310 82 G C -2.608 172.420 174.900 0.214 0.000 1.292 82 G CA -0.049 45.219 45.100 0.280 0.000 0.811 82 G HN 0.176 nan 8.290 nan 0.000 0.482 83 D N -0.539 119.916 120.400 0.092 0.000 2.787 83 D HA 0.563 5.203 4.640 -0.000 0.000 0.246 83 D C -0.096 176.037 176.300 -0.278 0.000 1.150 83 D CA -0.233 53.673 54.000 -0.157 0.000 0.864 83 D CB 2.217 42.970 40.800 -0.079 0.000 1.481 83 D HN 0.370 nan 8.370 nan 0.000 0.509 84 S N 2.053 117.348 115.700 -0.676 0.000 2.533 84 S HA 0.414 4.884 4.470 -0.000 0.000 0.282 84 S C 0.320 174.838 174.600 -0.136 0.000 1.304 84 S CA -0.202 57.729 58.200 -0.448 0.000 1.063 84 S CB -0.038 62.858 63.200 -0.505 0.000 0.881 84 S HN 0.473 nan 8.310 nan 0.000 0.493 88 K N 1.199 121.376 120.400 -0.371 0.000 2.459 88 K HA 0.241 4.561 4.320 -0.000 0.000 0.193 88 K C 0.610 176.953 176.600 -0.427 0.000 1.030 88 K CA 0.669 56.662 56.287 -0.491 0.000 1.026 88 K CB -0.279 31.608 32.500 -1.020 0.000 0.809 88 K HN 0.675 nan 8.250 nan 0.000 0.504 89 N N 0.593 119.140 118.700 -0.255 0.000 2.747 89 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 89 N C -0.680 174.800 175.510 -0.050 0.000 1.107 89 N CA 0.697 53.691 53.050 -0.094 0.000 0.707 89 N CB -2.023 36.450 38.487 -0.024 0.000 1.054 89 N HN 0.221 nan 8.380 nan 0.000 0.555 90 Y N 0.516 120.805 120.300 -0.019 0.000 2.652 90 Y HA 0.144 4.694 4.550 -0.000 0.000 0.344 90 Y C -1.062 174.906 175.900 0.113 0.000 1.254 90 Y CA -1.114 56.979 58.100 -0.010 0.000 1.480 90 Y CB -0.605 37.784 38.460 -0.119 0.000 1.345 90 Y HN 0.047 nan 8.280 nan 0.000 0.617 91 P HA -0.055 nan 4.420 nan 0.000 0.270 91 P C 0.643 178.105 177.300 0.270 0.000 1.221 91 P CA -0.009 63.256 63.100 0.275 0.000 0.788 91 P CB 0.574 32.431 31.700 0.261 0.000 0.904 92 E N 0.121 120.408 120.200 0.145 0.000 2.204 92 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 92 E C 1.625 178.262 176.600 0.061 0.000 0.990 92 E CA 1.271 57.735 56.400 0.106 0.000 0.821 92 E CB -0.215 29.522 29.700 0.061 0.000 0.750 92 E HN 0.424 nan 8.360 nan 0.000 0.477 93 T N -0.840 113.695 114.554 -0.031 0.000 2.822 93 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 93 T C 0.872 175.425 174.700 -0.245 0.000 1.064 93 T CA 1.337 63.322 62.100 -0.191 0.000 1.131 93 T CB -0.262 68.396 68.868 -0.349 0.000 0.858 93 T HN 0.340 nan 8.240 nan 0.000 0.483 94 Y N 0.922 121.248 120.300 0.043 0.000 2.490 94 Y HA 0.369 4.919 4.550 -0.000 0.000 0.281 94 Y C 1.104 177.064 175.900 0.100 0.000 1.174 94 Y CA -0.272 57.850 58.100 0.036 0.000 1.295 94 Y CB -0.048 38.405 38.460 -0.011 0.000 1.062 94 Y HN 0.073 nan 8.280 nan 0.000 0.522 95 K N 0.854 121.394 120.400 0.234 0.000 2.466 95 K HA 0.079 4.399 4.320 -0.000 0.000 0.278 95 K C 1.249 178.040 176.600 0.318 0.000 1.048 95 K CA 1.029 57.473 56.287 0.262 0.000 1.088 95 K CB -0.271 32.391 32.500 0.270 0.000 0.884 95 K HN 0.544 nan 8.250 nan 0.000 0.478 96 G N 2.643 111.552 108.800 0.181 0.000 2.187 96 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.261 96 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.261 96 G C 0.603 175.536 174.900 0.055 0.000 1.000 96 G CA 0.596 45.677 45.100 -0.033 0.000 0.718 96 G HN 0.798 nan 8.290 nan 0.000 0.519 97 V N -2.313 117.683 119.914 0.136 0.000 2.867 97 V HA 0.188 4.308 4.120 -0.000 0.000 0.260 97 V C 2.015 178.138 176.094 0.048 0.000 1.099 97 V CA 2.093 64.457 62.300 0.106 0.000 1.122 97 V CB -0.307 31.581 31.823 0.109 0.000 0.708 97 V HN 0.460 nan 8.190 nan 0.000 0.490 98 L N 0.080 121.328 121.223 0.041 0.000 2.910 98 L HA 0.514 4.854 4.340 -0.000 0.000 0.252 98 L C 2.452 179.342 176.870 0.034 0.000 1.195 98 L CA 0.364 55.204 54.840 -0.000 0.000 1.003 98 L CB -0.234 41.807 42.059 -0.030 0.000 1.328 98 L HN 0.273 nan 8.230 nan 0.000 0.540 99 A N 0.734 123.551 122.820 -0.004 0.000 1.927 99 A HA -0.228 4.091 4.320 -0.000 0.000 0.220 99 A C 1.975 179.509 177.584 -0.082 0.000 1.185 99 A CA 2.575 54.536 52.037 -0.127 0.000 0.639 99 A CB -0.539 18.192 19.000 -0.447 0.000 0.820 99 A HN 0.472 nan 8.150 nan 0.000 0.451 100 T N -4.845 109.677 114.554 -0.054 0.000 3.252 100 T HA 0.633 4.983 4.350 -0.000 0.000 0.286 100 T C 1.140 175.824 174.700 -0.026 0.000 1.013 100 T CA 0.676 62.760 62.100 -0.027 0.000 0.914 100 T CB 0.423 69.274 68.868 -0.027 0.000 1.131 100 T HN 0.507 nan 8.240 nan 0.000 0.529 101 A N 0.689 123.466 122.820 -0.071 0.000 1.930 101 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 101 A C 1.762 179.217 177.584 -0.215 0.000 1.175 101 A CA 1.022 52.955 52.037 -0.173 0.000 0.627 101 A CB -0.860 17.977 19.000 -0.273 0.000 0.815 101 A HN 0.578 nan 8.150 nan 0.000 0.443 102 Y N 0.014 120.274 120.300 -0.068 0.000 2.263 102 Y HA -0.005 4.545 4.550 -0.000 0.000 0.292 102 Y C 2.153 178.018 175.900 -0.058 0.000 1.130 102 Y CA 0.991 59.051 58.100 -0.066 0.000 1.179 102 Y CB -0.378 38.021 38.460 -0.101 0.000 0.998 102 Y HN 0.165 nan 8.280 nan 0.000 0.532 103 L N -0.353 120.925 121.223 0.091 0.000 2.042 103 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 103 L C 1.830 178.695 176.870 -0.009 0.000 1.076 103 L CA 1.457 56.315 54.840 0.029 0.000 0.749 103 L CB -0.532 41.548 42.059 0.034 0.000 0.893 103 L HN 0.179 nan 8.230 nan 0.000 0.432 104 D N 0.161 120.551 120.400 -0.017 0.000 2.144 104 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 104 D C 2.135 178.410 176.300 -0.042 0.000 0.984 104 D CA 1.465 55.446 54.000 -0.031 0.000 0.834 104 D CB -0.345 40.432 40.800 -0.040 0.000 0.955 104 D HN 0.350 nan 8.370 nan 0.000 0.465 105 G N 0.702 109.476 108.800 -0.043 0.000 2.418 105 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 105 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 105 G C 1.883 176.746 174.900 -0.062 0.000 1.158 105 G CA 0.646 45.725 45.100 -0.035 0.000 0.771 105 G HN 0.221 nan 8.290 nan 0.000 0.545 106 V N 1.634 121.481 119.914 -0.111 0.000 2.287 106 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 106 V C 3.356 179.352 176.094 -0.163 0.000 1.053 106 V CA 2.210 64.353 62.300 -0.261 0.000 1.027 106 V CB -0.900 30.628 31.823 -0.491 0.000 0.646 106 V HN 0.476 nan 8.190 nan 0.000 0.447 107 A N -0.278 122.486 122.820 -0.094 0.000 1.933 107 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 107 A C 2.262 179.826 177.584 -0.034 0.000 1.175 107 A CA 1.960 53.970 52.037 -0.044 0.000 0.628 107 A CB -0.639 18.350 19.000 -0.018 0.000 0.814 107 A HN 0.615 nan 8.150 nan 0.000 0.444 108 A N -1.875 120.922 122.820 -0.038 0.000 2.208 108 A HA 0.396 4.716 4.320 -0.000 0.000 0.209 108 A C 1.842 179.408 177.584 -0.030 0.000 1.161 108 A CA 1.238 53.258 52.037 -0.028 0.000 0.782 108 A CB -0.937 18.047 19.000 -0.028 0.000 0.816 108 A HN 1.908 nan 8.150 nan 0.000 0.477 109 G N -0.930 107.844 108.800 -0.044 0.000 2.153 109 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 109 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 109 G C 0.855 175.735 174.900 -0.034 0.000 0.994 109 G CA 1.458 46.533 45.100 -0.042 0.000 0.698 109 G HN 1.311 nan 8.290 nan 0.000 0.521 110 T N -3.483 111.052 114.554 -0.031 0.000 3.060 110 T HA 0.481 4.831 4.350 -0.000 0.000 0.249 110 T C 0.686 175.389 174.700 0.006 0.000 1.079 110 T CA 1.025 63.118 62.100 -0.013 0.000 1.013 110 T CB 0.501 69.361 68.868 -0.013 0.000 0.975 110 T HN 0.565 nan 8.240 nan 0.000 0.518 111 Q N 1.389 121.186 119.800 -0.005 0.000 2.379 111 Q HA 0.488 4.828 4.340 -0.000 0.000 0.278 111 Q C -2.882 173.066 176.000 -0.087 0.000 1.068 111 Q CA -2.484 53.340 55.803 0.035 0.000 0.816 111 Q CB 2.690 31.546 28.738 0.196 0.000 1.387 111 Q HN 0.125 nan 8.270 nan 0.000 0.413 112 P HA 0.011 nan 4.420 nan 0.000 0.275 112 P C -1.060 176.029 177.300 -0.352 0.000 1.270 112 P CA -0.143 62.805 63.100 -0.252 0.000 0.791 112 P CB 0.483 31.984 31.700 -0.332 0.000 1.089 113 Y N -0.984 119.159 120.300 -0.261 0.000 2.411 113 Y HA 0.207 4.756 4.550 -0.000 0.000 0.333 113 Y C 0.565 176.226 175.900 -0.398 0.000 1.186 113 Y CA 0.581 58.526 58.100 -0.259 0.000 1.381 113 Y CB -0.086 38.265 38.460 -0.182 0.000 1.273 113 Y HN 0.102 nan 8.280 nan 0.000 0.546 114 F N 3.001 122.881 119.950 -0.117 0.000 2.411 114 F HA 0.396 4.923 4.527 -0.000 0.000 0.352 114 F C -0.878 174.853 175.800 -0.115 0.000 1.123 114 F CA -0.916 57.021 58.000 -0.105 0.000 1.044 114 F CB 0.580 39.440 39.000 -0.233 0.000 1.135 114 F HN 0.322 nan 8.300 nan 0.000 0.461 115 Y N 2.055 122.507 120.300 0.253 0.000 2.391 115 Y HA 0.423 4.973 4.550 -0.000 0.000 0.341 115 Y C -0.343 175.718 175.900 0.267 0.000 0.965 115 Y CA -1.141 57.137 58.100 0.297 0.000 1.067 115 Y CB 1.630 40.266 38.460 0.294 0.000 1.199 115 Y HN 0.441 nan 8.280 nan 0.000 0.450 116 N N 2.708 121.675 118.700 0.444 0.000 2.399 116 N HA 0.513 5.253 4.740 -0.000 0.000 0.295 116 N C -1.764 173.899 175.510 0.254 0.000 1.048 116 N CA -0.651 52.517 53.050 0.197 0.000 0.886 116 N CB 2.092 40.633 38.487 0.090 0.000 1.185 116 N HN 0.488 nan 8.380 nan 0.000 0.487 117 L N 2.232 123.478 121.223 0.039 0.000 2.356 117 L HA 0.636 4.976 4.340 -0.000 0.000 0.277 117 L C -1.741 175.152 176.870 0.038 0.000 0.996 117 L CA -0.479 54.465 54.840 0.174 0.000 0.822 117 L CB 0.653 42.845 42.059 0.222 0.000 1.256 117 L HN 0.330 nan 8.230 nan 0.000 0.413 118 F N 4.902 124.896 119.950 0.073 0.000 2.449 118 F HA 0.612 5.139 4.527 -0.000 0.000 0.342 118 F C -0.251 175.504 175.800 -0.076 0.000 1.127 118 F CA -0.844 57.191 58.000 0.058 0.000 0.975 118 F CB 1.951 40.975 39.000 0.041 0.000 1.146 118 F HN 0.090 nan 8.300 nan 0.000 0.444 119 V N 4.211 124.109 119.914 -0.025 0.000 2.349 119 V HA 0.529 4.649 4.120 -0.000 0.000 0.284 119 V C -0.331 175.546 176.094 -0.361 0.000 1.014 119 V CA -0.852 61.299 62.300 -0.249 0.000 0.826 119 V CB 1.259 32.810 31.823 -0.454 0.000 1.009 119 V HN 0.512 nan 8.190 nan 0.000 0.431 120 R N 3.862 124.052 120.500 -0.518 0.000 2.265 120 R HA 0.741 5.081 4.340 -0.000 0.000 0.319 120 R C -1.056 174.785 176.300 -0.765 0.000 1.006 120 R CA -0.098 55.733 56.100 -0.448 0.000 0.880 120 R CB 0.870 30.972 30.300 -0.331 0.000 1.077 120 R HN 0.528 nan 8.270 nan 0.000 0.454 121 F N -0.171 119.706 119.950 -0.122 0.000 2.579 121 F HA 0.451 4.978 4.527 -0.000 0.000 0.324 121 F C 1.219 176.986 175.800 -0.055 0.000 1.058 121 F CA -0.971 56.981 58.000 -0.080 0.000 0.944 121 F CB 1.753 40.736 39.000 -0.029 0.000 1.245 121 F HN 0.576 nan 8.300 nan 0.000 0.477 122 A N 0.401 123.317 122.820 0.160 0.000 1.969 122 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 122 A C -0.097 177.536 177.584 0.081 0.000 1.169 122 A CA 2.039 54.124 52.037 0.081 0.000 0.635 122 A CB -0.894 18.147 19.000 0.067 0.000 0.810 122 A HN 0.853 nan 8.150 nan 0.000 0.445 123 D N -5.987 114.474 120.400 0.102 0.000 2.713 123 D HA 0.401 5.041 4.640 -0.000 0.000 0.306 123 D C 0.823 177.149 176.300 0.044 0.000 1.299 123 D CA 0.022 54.059 54.000 0.062 0.000 0.823 123 D CB 0.222 41.047 40.800 0.043 0.000 1.353 123 D HN -0.034 nan 8.370 nan 0.000 0.447 124 G N -1.213 107.598 108.800 0.020 0.000 2.408 124 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.217 124 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.217 124 G C 1.660 176.540 174.900 -0.033 0.000 1.150 124 G CA 1.751 46.848 45.100 -0.005 0.000 0.776 124 G HN 0.707 nan 8.290 nan 0.000 0.542 125 R N 0.755 121.246 120.500 -0.015 0.000 2.070 125 R HA 0.250 4.590 4.340 -0.000 0.000 0.233 125 R C 2.901 179.171 176.300 -0.050 0.000 1.137 125 R CA 2.185 58.272 56.100 -0.022 0.000 0.945 125 R CB -1.406 28.894 30.300 -0.001 0.000 0.845 125 R HN 0.592 nan 8.270 nan 0.000 0.430 126 A N 0.821 123.624 122.820 -0.028 0.000 1.883 126 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 126 A C 2.844 180.240 177.584 -0.313 0.000 1.186 126 A CA 2.431 54.449 52.037 -0.032 0.000 0.624 126 A CB -1.001 18.079 19.000 0.134 0.000 0.822 126 A HN 1.063 nan 8.150 nan 0.000 0.444 127 A N -0.446 122.107 122.820 -0.444 0.000 1.877 127 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 127 A C 2.260 179.528 177.584 -0.526 0.000 1.186 127 A CA 1.560 53.053 52.037 -0.906 0.000 0.620 127 A CB -0.481 18.254 19.000 -0.443 0.000 0.822 127 A HN 0.556 nan 8.150 nan 0.000 0.443 128 R N -0.614 119.736 120.500 -0.250 0.000 2.081 128 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 128 R C 2.401 178.629 176.300 -0.120 0.000 1.131 128 R CA 1.177 57.195 56.100 -0.135 0.000 0.960 128 R CB -0.463 29.797 30.300 -0.067 0.000 0.856 128 R HN 0.506 nan 8.270 nan 0.000 0.436 129 A N 1.097 123.844 122.820 -0.123 0.000 2.070 129 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 129 A C 2.267 179.812 177.584 -0.065 0.000 1.159 129 A CA 1.473 53.468 52.037 -0.069 0.000 0.656 129 A CB -0.394 18.584 19.000 -0.037 0.000 0.800 129 A HN 0.395 nan 8.150 nan 0.000 0.453 130 A N -1.150 121.584 122.820 -0.144 0.000 2.015 130 A HA 0.332 4.652 4.320 -0.000 0.000 0.219 130 A C 1.965 179.565 177.584 0.027 0.000 1.163 130 A CA 1.379 53.384 52.037 -0.053 0.000 0.646 130 A CB -1.114 17.776 19.000 -0.184 0.000 0.806 130 A HN 1.913 nan 8.150 nan 0.000 0.448 131 G N -1.709 107.092 108.800 0.001 0.000 2.295 131 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.287 131 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.287 131 G C 0.392 175.338 174.900 0.076 0.000 1.055 131 G CA 0.535 45.656 45.100 0.035 0.000 0.922 131 G HN 0.760 nan 8.290 nan 0.000 0.503 132 F N 0.791 120.706 119.950 -0.058 0.000 2.171 132 F HA 0.012 4.539 4.527 -0.000 0.000 0.300 132 F C 2.299 178.089 175.800 -0.016 0.000 1.090 132 F CA 2.104 60.068 58.000 -0.061 0.000 1.293 132 F CB 0.008 38.897 39.000 -0.185 0.000 1.013 132 F HN 0.401 nan 8.300 nan 0.000 0.486 133 E N 0.733 120.907 120.200 -0.043 0.000 2.077 133 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 133 E C 2.101 178.709 176.600 0.013 0.000 0.989 133 E CA 1.616 58.038 56.400 0.036 0.000 0.800 133 E CB -0.602 29.213 29.700 0.192 0.000 0.746 133 E HN 0.359 nan 8.360 nan 0.000 0.452 134 A N 0.570 123.388 122.820 -0.004 0.000 1.898 134 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 134 A C 2.331 179.886 177.584 -0.048 0.000 1.181 134 A CA 1.322 53.355 52.037 -0.005 0.000 0.620 134 A CB -0.699 18.302 19.000 0.000 0.000 0.819 134 A HN 0.346 nan 8.150 nan 0.000 0.442 135 L N -2.012 119.165 121.223 -0.077 0.000 2.012 135 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 135 L C 2.507 179.318 176.870 -0.099 0.000 1.073 135 L CA 1.846 56.666 54.840 -0.032 0.000 0.748 135 L CB -0.632 41.419 42.059 -0.014 0.000 0.891 135 L HN 0.516 nan 8.230 nan 0.000 0.431 136 F N 1.329 120.998 119.950 -0.469 0.000 2.102 136 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 136 F C 2.575 178.332 175.800 -0.071 0.000 1.105 136 F CA 1.979 59.777 58.000 -0.337 0.000 1.239 136 F CB -0.061 38.665 39.000 -0.456 0.000 0.991 136 F HN 0.031 nan 8.300 nan 0.000 0.474 137 E N -0.121 120.174 120.200 0.158 0.000 2.077 137 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 137 E C 2.036 178.615 176.600 -0.034 0.000 0.989 137 E CA 2.214 58.704 56.400 0.151 0.000 0.800 137 E CB -0.661 29.141 29.700 0.169 0.000 0.746 137 E HN 0.397 nan 8.360 nan 0.000 0.452 138 T N -0.167 114.294 114.554 -0.156 0.000 2.770 138 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 138 T C 1.334 175.794 174.700 -0.399 0.000 1.039 138 T CA 1.493 63.391 62.100 -0.337 0.000 1.142 138 T CB -0.272 68.264 68.868 -0.555 0.000 0.868 138 T HN 0.310 nan 8.240 nan 0.000 0.435 139 H N -0.746 118.240 119.070 -0.141 0.000 2.557 139 H HA 0.376 4.932 4.556 -0.000 0.000 0.281 139 H C 2.001 177.209 175.328 -0.200 0.000 0.990 139 H CA 0.543 56.498 56.048 -0.155 0.000 1.278 139 H CB 0.490 30.162 29.762 -0.149 0.000 1.451 139 H HN 0.324 nan 8.280 nan 0.000 0.516 140 I N -0.719 119.713 120.570 -0.229 0.000 3.136 140 I HA -0.083 4.087 4.170 -0.000 0.000 0.262 140 I C 2.472 178.405 176.117 -0.307 0.000 1.132 140 I CA 0.211 61.323 61.300 -0.313 0.000 1.450 140 I CB -0.211 37.474 38.000 -0.524 0.000 1.315 140 I HN 0.167 nan 8.210 nan 0.000 0.460 141 H N 2.467 121.128 119.070 -0.681 0.000 2.357 141 H HA -0.171 4.385 4.556 -0.000 0.000 0.296 141 H C -0.739 174.555 175.328 -0.057 0.000 1.108 141 H CA 1.828 57.678 56.048 -0.331 0.000 1.273 141 H CB -0.602 29.083 29.762 -0.129 0.000 1.367 141 H HN 0.130 nan 8.280 nan 0.000 0.498 142 P HA -0.108 nan 4.420 nan 0.000 0.225 142 P C 0.881 178.150 177.300 -0.052 0.000 1.148 142 P CA 1.108 64.155 63.100 -0.088 0.000 0.779 142 P CB -0.030 31.587 31.700 -0.137 0.000 0.780 143 L N -1.845 119.346 121.223 -0.055 0.000 2.592 143 L HA 0.113 4.453 4.340 -0.000 0.000 0.227 143 L C 1.074 177.934 176.870 -0.016 0.000 1.127 143 L CA 0.102 54.840 54.840 -0.171 0.000 0.884 143 L CB -0.309 41.723 42.059 -0.046 0.000 1.065 143 L HN -0.073 nan 8.230 nan 0.000 0.457 144 L N 0.266 121.538 121.223 0.082 0.000 2.998 144 L HA 0.207 4.547 4.340 -0.000 0.000 0.234 144 L C -0.538 176.233 176.870 -0.166 0.000 1.350 144 L CA -0.150 54.695 54.840 0.008 0.000 1.202 144 L CB -0.832 41.263 42.059 0.059 0.000 1.583 144 L HN 0.230 nan 8.230 nan 0.000 0.456 145 H N -0.590 118.513 119.070 0.054 0.000 2.690 145 H HA 0.653 5.209 4.556 -0.000 0.000 0.368 145 H C 0.136 175.543 175.328 0.131 0.000 1.150 145 H CA -0.391 55.702 56.048 0.075 0.000 1.174 145 H CB 1.625 31.413 29.762 0.042 0.000 1.684 145 H HN 0.253 nan 8.280 nan 0.000 0.538 154 G N 0.407 109.258 108.800 0.085 0.000 2.509 154 G HA2 0.585 4.545 3.960 -0.000 0.000 0.269 154 G HA3 0.585 4.545 3.960 -0.000 0.000 0.269 154 G C -2.151 172.825 174.900 0.127 0.000 1.416 154 G CA 0.303 45.455 45.100 0.086 0.000 1.052 154 G HN 0.596 nan 8.290 nan 0.000 0.542 155 P HA 0.104 nan 4.420 nan 0.000 0.269 155 P C -0.359 177.000 177.300 0.098 0.000 1.209 155 P CA -0.059 63.099 63.100 0.098 0.000 0.776 155 P CB 0.852 32.585 31.700 0.056 0.000 0.876 156 E N 1.943 122.175 120.200 0.053 0.000 2.344 156 E HA 0.137 4.487 4.350 -0.000 0.000 0.270 156 E C -0.563 175.971 176.600 -0.110 0.000 1.021 156 E CA -0.416 55.867 56.400 -0.195 0.000 0.887 156 E CB 0.135 29.721 29.700 -0.191 0.000 0.997 156 E HN 0.372 nan 8.360 nan 0.000 0.429 157 L N 6.569 127.709 121.223 -0.139 0.000 2.282 157 L HA 0.238 4.578 4.340 -0.000 0.000 0.287 157 L C -0.002 176.854 176.870 -0.022 0.000 1.075 157 L CA -0.454 54.355 54.840 -0.052 0.000 0.839 157 L CB 0.222 42.253 42.059 -0.047 0.000 1.219 157 L HN 0.477 nan 8.230 nan 0.000 0.434 158 L N 3.233 124.460 121.223 0.006 0.000 2.426 158 L HA 0.355 4.695 4.340 -0.000 0.000 0.271 158 L C 0.721 177.620 176.870 0.048 0.000 1.169 158 L CA -0.089 54.766 54.840 0.025 0.000 0.836 158 L CB 0.815 42.886 42.059 0.020 0.000 1.112 158 L HN 0.649 nan 8.230 nan 0.000 0.465 159 A N 3.337 126.184 122.820 0.045 0.000 2.312 159 A HA 0.382 4.702 4.320 -0.000 0.000 0.328 159 A C -1.044 176.557 177.584 0.028 0.000 1.158 159 A CA -0.438 51.642 52.037 0.073 0.000 0.821 159 A CB 0.646 19.723 19.000 0.128 0.000 1.170 159 A HN 0.606 nan 8.150 nan 0.000 0.490 160 Y N 2.120 122.395 120.300 -0.042 0.000 2.335 160 Y HA 0.481 5.031 4.550 -0.000 0.000 0.331 160 Y C 0.411 176.232 175.900 -0.131 0.000 1.094 160 Y CA 0.364 58.425 58.100 -0.065 0.000 1.253 160 Y CB 0.494 38.962 38.460 0.013 0.000 1.203 160 Y HN 0.648 nan 8.280 nan 0.000 0.508 161 R N 4.602 124.661 120.500 -0.734 0.000 2.686 161 R HA 0.885 5.225 4.340 -0.000 0.000 0.286 161 R C -1.389 174.490 176.300 -0.702 0.000 0.969 161 R CA -1.076 54.582 56.100 -0.737 0.000 0.898 161 R CB 1.956 31.501 30.300 -1.259 0.000 1.183 161 R HN 0.750 nan 8.270 nan 0.000 0.456 162 A N 1.647 124.365 122.820 -0.170 0.000 2.609 162 A HA 0.642 4.962 4.320 -0.000 0.000 0.291 162 A C -1.441 176.334 177.584 0.317 0.000 1.096 162 A CA -0.628 51.420 52.037 0.018 0.000 0.684 162 A CB 1.921 20.972 19.000 0.084 0.000 1.282 162 A HN 0.341 nan 8.150 nan 0.000 0.412 163 V N 1.335 121.379 119.914 0.215 0.000 2.409 163 V HA 0.522 4.642 4.120 -0.000 0.000 0.291 163 V C -0.589 175.540 176.094 0.057 0.000 1.020 163 V CA -0.221 62.190 62.300 0.185 0.000 0.848 163 V CB 1.040 32.968 31.823 0.176 0.000 0.990 163 V HN 0.670 nan 8.190 nan 0.000 0.430 164 L N 4.804 126.055 121.223 0.047 0.000 2.346 164 L HA 0.614 4.954 4.340 -0.000 0.000 0.276 164 L C -0.304 176.565 176.870 -0.003 0.000 1.006 164 L CA -0.608 54.220 54.840 -0.020 0.000 0.817 164 L CB 2.072 44.090 42.059 -0.067 0.000 1.272 164 L HN 0.577 nan 8.230 nan 0.000 0.421 165 Q N 1.003 120.789 119.800 -0.024 0.000 2.245 165 Q HA 0.388 4.728 4.340 -0.000 0.000 0.256 165 Q C -0.741 175.278 176.000 0.032 0.000 0.942 165 Q CA -0.562 55.245 55.803 0.006 0.000 0.896 165 Q CB 2.238 30.971 28.738 -0.008 0.000 1.272 165 Q HN 0.521 nan 8.270 nan 0.000 0.442 166 S N 1.676 117.406 115.700 0.050 0.000 2.409 166 S HA 0.087 4.557 4.470 -0.000 0.000 0.308 166 S C 1.045 175.673 174.600 0.047 0.000 1.080 166 S CA -0.423 57.814 58.200 0.062 0.000 1.081 166 S CB 0.687 63.934 63.200 0.077 0.000 1.009 166 S HN 0.465 nan 8.310 nan 0.000 0.502 167 V N 3.570 123.519 119.914 0.059 0.000 2.379 167 V HA 0.056 4.176 4.120 -0.000 0.000 0.245 167 V C 0.858 176.959 176.094 0.012 0.000 1.044 167 V CA 0.941 63.274 62.300 0.054 0.000 1.036 167 V CB -0.203 31.679 31.823 0.097 0.000 0.664 167 V HN 0.608 nan 8.190 nan 0.000 0.453 168 V N -1.780 118.124 119.914 -0.018 0.000 3.098 168 V HA 0.807 4.927 4.120 -0.000 0.000 0.294 168 V C -1.550 174.466 176.094 -0.130 0.000 1.351 168 V CA 0.083 62.344 62.300 -0.065 0.000 0.999 168 V CB 1.956 33.733 31.823 -0.076 0.000 1.104 168 V HN 0.407 nan 8.190 nan 0.000 0.438 169 A N 3.046 125.739 122.820 -0.211 0.000 2.569 169 A HA 1.095 5.415 4.320 -0.000 0.000 0.290 169 A C -0.209 177.168 177.584 -0.344 0.000 1.136 169 A CA -0.177 51.589 52.037 -0.453 0.000 0.710 169 A CB 1.967 20.326 19.000 -1.069 0.000 1.303 169 A HN 2.316 nan 8.150 nan 0.000 0.413 170 G N -0.514 108.064 108.800 -0.371 0.000 2.601 170 G HA2 0.618 4.578 3.960 -0.000 0.000 0.291 170 G HA3 0.618 4.578 3.960 -0.000 0.000 0.291 170 G C -1.661 173.258 174.900 0.032 0.000 1.456 170 G CA 0.205 45.188 45.100 -0.196 0.000 0.804 170 G HN 1.178 nan 8.290 nan 0.000 0.499 171 D N -1.631 118.795 120.400 0.044 0.000 2.989 171 D HA 0.322 4.962 4.640 -0.000 0.000 0.284 171 D C 1.027 177.252 176.300 -0.125 0.000 1.212 171 D CA -0.816 53.209 54.000 0.041 0.000 1.055 171 D CB 0.625 41.546 40.800 0.201 0.000 1.351 171 D HN 0.308 nan 8.370 nan 0.000 0.611 172 R N -1.292 119.039 120.500 -0.282 0.000 2.280 172 R HA 0.063 4.403 4.340 -0.000 0.000 0.207 172 R C 0.899 176.926 176.300 -0.454 0.000 1.043 172 R CA 0.898 56.739 56.100 -0.433 0.000 1.006 172 R CB -0.153 29.768 30.300 -0.631 0.000 0.885 172 R HN 0.440 nan 8.270 nan 0.000 0.467 173 H N -1.870 117.200 119.070 -0.001 0.000 2.800 173 H HA 0.418 4.974 4.556 -0.000 0.000 0.257 173 H C 0.208 175.497 175.328 -0.065 0.000 0.967 173 H CA 0.534 56.576 56.048 -0.009 0.000 1.192 173 H CB 0.903 30.683 29.762 0.030 0.000 1.441 173 H HN 0.128 nan 8.280 nan 0.000 0.461 174 A N 0.782 123.563 122.820 -0.065 0.000 2.609 174 A HA 0.619 4.939 4.320 -0.000 0.000 0.291 174 A C -1.240 175.969 177.584 -0.625 0.000 1.096 174 A CA -0.567 51.279 52.037 -0.319 0.000 0.684 174 A CB 1.319 20.111 19.000 -0.347 0.000 1.282 174 A HN 0.073 nan 8.150 nan 0.000 0.412 175 I N 0.772 120.971 120.570 -0.618 0.000 2.441 175 I HA 0.421 4.591 4.170 -0.000 0.000 0.295 175 I C -1.433 174.251 176.117 -0.722 0.000 0.994 175 I CA -0.491 60.444 61.300 -0.608 0.000 1.144 175 I CB 1.559 39.381 38.000 -0.297 0.000 1.314 175 I HN 0.590 nan 8.210 nan 0.000 0.445 176 Y N 5.341 125.556 120.300 -0.142 0.000 2.334 176 Y HA 0.468 5.018 4.550 -0.000 0.000 0.336 176 Y C 0.741 176.571 175.900 -0.116 0.000 0.960 176 Y CA -0.771 57.257 58.100 -0.120 0.000 1.164 176 Y CB 1.156 39.523 38.460 -0.156 0.000 1.155 176 Y HN 0.446 nan 8.280 nan 0.000 0.478 177 R N 1.517 122.045 120.500 0.047 0.000 2.342 177 R HA 0.234 4.574 4.340 -0.000 0.000 0.204 177 R C 1.018 177.333 176.300 0.025 0.000 0.882 177 R CA 0.150 56.255 56.100 0.008 0.000 1.041 177 R CB 0.567 30.855 30.300 -0.022 0.000 1.188 177 R HN 0.748 nan 8.270 nan 0.000 0.598 178 G N 0.144 108.971 108.800 0.045 0.000 2.503 178 G HA2 0.347 4.307 3.960 -0.000 0.000 0.257 178 G HA3 0.347 4.307 3.960 -0.000 0.000 0.257 178 G C 0.902 175.826 174.900 0.039 0.000 1.214 178 G CA 0.072 45.195 45.100 0.038 0.000 0.839 178 G HN 0.180 nan 8.290 nan 0.000 0.559 179 A N 0.726 123.564 122.820 0.031 0.000 1.892 179 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 179 A C 2.153 179.754 177.584 0.028 0.000 1.188 179 A CA 2.339 54.394 52.037 0.029 0.000 0.631 179 A CB -0.444 18.571 19.000 0.026 0.000 0.822 179 A HN 0.657 nan 8.150 nan 0.000 0.447 180 E N 0.084 120.300 120.200 0.027 0.000 2.072 180 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 180 E C 1.916 178.526 176.600 0.016 0.000 0.982 180 E CA 1.560 57.972 56.400 0.020 0.000 0.803 180 E CB -0.315 29.396 29.700 0.019 0.000 0.755 180 E HN 0.710 nan 8.360 nan 0.000 0.453 181 E N -0.042 120.181 120.200 0.038 0.000 2.085 181 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 181 E C 2.210 178.800 176.600 -0.017 0.000 0.994 181 E CA 1.408 57.835 56.400 0.046 0.000 0.801 181 E CB -0.237 29.564 29.700 0.168 0.000 0.743 181 E HN 0.353 nan 8.360 nan 0.000 0.453 182 I N 0.690 121.277 120.570 0.028 0.000 2.252 182 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 182 I C 2.535 178.682 176.117 0.051 0.000 1.102 182 I CA 1.005 62.322 61.300 0.029 0.000 1.385 182 I CB -0.182 37.837 38.000 0.032 0.000 1.064 182 I HN 0.021 nan 8.210 nan 0.000 0.414 183 R N 0.228 120.740 120.500 0.020 0.000 2.083 183 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 183 R C 2.503 178.781 176.300 -0.037 0.000 1.137 183 R CA 1.843 57.941 56.100 -0.004 0.000 0.951 183 R CB -0.444 29.851 30.300 -0.008 0.000 0.851 183 R HN 0.282 nan 8.270 nan 0.000 0.434 184 S N 0.672 116.341 115.700 -0.052 0.000 2.368 184 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 184 S C 1.528 176.047 174.600 -0.136 0.000 1.030 184 S CA 1.292 59.437 58.200 -0.093 0.000 0.999 184 S CB -0.356 62.788 63.200 -0.094 0.000 0.844 184 S HN 0.327 nan 8.310 nan 0.000 0.459 185 F N 2.294 122.034 119.950 -0.350 0.000 2.120 185 F HA -0.119 4.408 4.527 -0.000 0.000 0.300 185 F C 1.693 177.363 175.800 -0.218 0.000 1.095 185 F CA 1.414 59.184 58.000 -0.383 0.000 1.249 185 F CB -0.300 38.411 39.000 -0.481 0.000 0.995 185 F HN 0.096 nan 8.300 nan 0.000 0.480 186 L N -0.163 120.991 121.223 -0.114 0.000 2.395 186 L HA -0.043 4.297 4.340 -0.000 0.000 0.218 186 L C 2.400 179.115 176.870 -0.257 0.000 1.130 186 L CA 0.606 55.323 54.840 -0.206 0.000 0.826 186 L CB -0.517 41.505 42.059 -0.062 0.000 0.941 186 L HN 0.067 nan 8.230 nan 0.000 0.451 187 R N 0.881 121.253 120.500 -0.214 0.000 2.148 187 R HA -0.038 4.302 4.340 -0.000 0.000 0.223 187 R C 0.753 176.936 176.300 -0.195 0.000 1.088 187 R CA 0.606 56.591 56.100 -0.192 0.000 0.985 187 R CB 0.020 30.240 30.300 -0.133 0.000 0.880 187 R HN 0.391 nan 8.270 nan 0.000 0.451 188 R N 0.755 121.110 120.500 -0.242 0.000 2.868 188 R HA 0.354 4.694 4.340 -0.000 0.000 0.289 188 R C -2.794 173.322 176.300 -0.306 0.000 1.443 188 R CA -1.721 54.244 56.100 -0.224 0.000 1.651 188 R CB 0.501 30.695 30.300 -0.176 0.000 1.242 188 R HN -0.149 nan 8.270 nan 0.000 0.621 189 P HA -0.035 nan 4.420 nan 0.000 0.275 189 P C 0.690 177.855 177.300 -0.225 0.000 1.228 189 P CA -0.534 62.365 63.100 -0.336 0.000 0.786 189 P CB 1.578 33.119 31.700 -0.266 0.000 0.927 190 V N 2.050 121.831 119.914 -0.221 0.000 3.129 190 V HA -0.075 4.045 4.120 -0.000 0.000 0.259 190 V C 1.252 177.293 176.094 -0.088 0.000 1.116 190 V CA 1.021 63.242 62.300 -0.132 0.000 1.127 190 V CB -0.853 30.901 31.823 -0.115 0.000 0.742 190 V HN 0.615 nan 8.190 nan 0.000 0.474 191 E N 0.991 121.133 120.200 -0.096 0.000 2.594 191 E HA 0.031 4.381 4.350 -0.000 0.000 0.300 191 E C -0.183 176.407 176.600 -0.017 0.000 1.568 191 E CA -0.459 55.916 56.400 -0.043 0.000 1.811 191 E CB -0.435 29.243 29.700 -0.037 0.000 1.458 191 E HN 0.404 nan 8.360 nan 0.000 0.470 192 L N 2.019 123.232 121.223 -0.017 0.000 2.540 192 L HA 0.032 4.372 4.340 -0.000 0.000 0.276 192 L C -1.322 175.564 176.870 0.027 0.000 1.212 192 L CA -1.030 53.811 54.840 0.001 0.000 0.893 192 L CB 0.307 42.364 42.059 -0.004 0.000 1.138 192 L HN 0.052 nan 8.230 nan 0.000 0.491 193 P HA -0.204 nan 4.420 nan 0.000 0.216 193 P C 1.111 178.446 177.300 0.058 0.000 1.150 193 P CA 1.164 64.302 63.100 0.064 0.000 0.843 193 P CB 0.040 31.784 31.700 0.072 0.000 0.787 194 E N 0.191 120.418 120.200 0.044 0.000 2.333 194 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 194 E C 1.587 178.212 176.600 0.040 0.000 1.007 194 E CA 0.994 57.419 56.400 0.041 0.000 0.845 194 E CB -0.662 29.057 29.700 0.031 0.000 0.766 194 E HN 0.329 nan 8.360 nan 0.000 0.507 195 R N 0.712 121.235 120.500 0.038 0.000 2.275 195 R HA 0.024 4.364 4.340 -0.000 0.000 0.199 195 R C 0.179 176.510 176.300 0.052 0.000 0.989 195 R CA 0.533 56.656 56.100 0.039 0.000 1.016 195 R CB -0.103 30.213 30.300 0.028 0.000 0.918 195 R HN 0.210 nan 8.270 nan 0.000 0.473 196 E N 0.881 121.118 120.200 0.061 0.000 2.476 196 E HA -0.187 4.163 4.350 -0.000 0.000 0.251 196 E C -0.297 176.350 176.600 0.078 0.000 1.130 196 E CA 0.826 57.269 56.400 0.071 0.000 0.736 196 E CB -1.771 27.968 29.700 0.065 0.000 1.298 196 E HN 0.511 nan 8.360 nan 0.000 0.400 197 T N -2.798 111.804 114.554 0.081 0.000 2.856 197 T HA 0.387 4.737 4.350 -0.000 0.000 0.306 197 T C 0.452 175.228 174.700 0.127 0.000 1.062 197 T CA -0.674 61.486 62.100 0.100 0.000 1.083 197 T CB 1.753 70.667 68.868 0.078 0.000 0.984 197 T HN 0.051 nan 8.240 nan 0.000 0.542 198 V N 2.438 122.453 119.914 0.167 0.000 2.384 198 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 198 V C 0.557 176.836 176.094 0.308 0.000 1.020 198 V CA -0.768 61.649 62.300 0.195 0.000 0.850 198 V CB 1.532 33.402 31.823 0.080 0.000 0.987 198 V HN 1.148 nan 8.190 nan 0.000 0.436 199 T N 4.808 119.567 114.554 0.341 0.000 2.909 199 T HA 0.600 4.950 4.350 -0.000 0.000 0.286 199 T C -0.163 174.842 174.700 0.508 0.000 1.002 199 T CA -0.308 62.023 62.100 0.385 0.000 1.074 199 T CB 1.550 70.628 68.868 0.351 0.000 0.984 199 T HN 0.675 nan 8.240 nan 0.000 0.495 200 V N 0.550 120.731 119.914 0.446 0.000 2.769 200 V HA 0.707 4.827 4.120 -0.000 0.000 0.312 200 V C -0.647 175.688 176.094 0.402 0.000 1.061 200 V CA -0.996 61.511 62.300 0.346 0.000 0.931 200 V CB 2.016 33.859 31.823 0.033 0.000 1.010 200 V HN 0.872 nan 8.190 nan 0.000 0.433 201 E N 2.257 122.696 120.200 0.399 0.000 2.267 201 E HA 0.299 4.649 4.350 -0.000 0.000 0.248 201 E C -1.169 175.551 176.600 0.200 0.000 0.899 201 E CA -0.343 56.209 56.400 0.255 0.000 0.764 201 E CB 1.509 31.326 29.700 0.196 0.000 1.227 201 E HN 0.837 nan 8.360 nan 0.000 0.421 202 N N 2.147 120.942 118.700 0.159 0.000 2.402 202 N HA 0.050 4.790 4.740 -0.000 0.000 0.252 202 N C -1.208 174.371 175.510 0.116 0.000 1.118 202 N CA -0.120 53.039 53.050 0.182 0.000 0.945 202 N CB 0.268 38.895 38.487 0.234 0.000 1.147 202 N HN 0.345 nan 8.380 nan 0.000 0.495 203 H N 1.540 120.667 119.070 0.095 0.000 2.604 203 H HA 0.404 4.960 4.556 -0.000 0.000 0.306 203 H C 0.216 175.581 175.328 0.061 0.000 1.075 203 H CA -0.517 55.570 56.048 0.065 0.000 1.357 203 H CB 0.663 30.429 29.762 0.007 0.000 1.426 203 H HN 0.282 nan 8.280 nan 0.000 0.470 207 P HA 0.220 nan 4.420 nan 0.000 0.266 207 P C 0.545 177.879 177.300 0.056 0.000 1.195 207 P CA 0.348 63.434 63.100 -0.023 0.000 0.768 207 P CB 0.869 32.551 31.700 -0.029 0.000 0.838 208 E N 3.309 123.556 120.200 0.079 0.000 2.077 208 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 208 E C 1.204 177.957 176.600 0.254 0.000 0.989 208 E CA 1.850 58.350 56.400 0.167 0.000 0.800 208 E CB -0.648 29.106 29.700 0.090 0.000 0.746 208 E HN 0.496 nan 8.360 nan 0.000 0.452 209 D N -0.397 120.078 120.400 0.125 0.000 2.348 209 D HA -0.148 4.492 4.640 -0.000 0.000 0.216 209 D C 0.992 177.328 176.300 0.059 0.000 0.970 209 D CA 0.666 54.717 54.000 0.085 0.000 0.889 209 D CB 0.036 40.865 40.800 0.048 0.000 0.912 209 D HN 0.159 nan 8.370 nan 0.000 0.524 210 K N 0.313 120.759 120.400 0.076 0.000 2.360 210 K HA -0.000 4.320 4.320 -0.000 0.000 0.196 210 K C 2.046 178.707 176.600 0.100 0.000 1.049 210 K CA 0.082 56.401 56.287 0.053 0.000 1.049 210 K CB -0.165 32.343 32.500 0.014 0.000 0.881 210 K HN 0.491 nan 8.250 nan 0.000 0.542 211 H N 0.475 119.619 119.070 0.124 0.000 2.421 211 H HA 0.081 4.637 4.556 -0.000 0.000 0.298 211 H C 1.596 177.099 175.328 0.292 0.000 1.087 211 H CA 1.351 57.551 56.048 0.253 0.000 1.330 211 H CB 0.035 29.995 29.762 0.330 0.000 1.388 211 H HN 0.028 nan 8.280 nan 0.000 0.526 212 A N 1.768 124.292 122.820 -0.494 0.000 1.898 212 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 212 A C 2.740 180.289 177.584 -0.059 0.000 1.181 212 A CA 1.646 53.486 52.037 -0.328 0.000 0.620 212 A CB -0.973 17.801 19.000 -0.376 0.000 0.819 212 A HN 0.605 nan 8.150 nan 0.000 0.442 213 A N -2.063 120.746 122.820 -0.018 0.000 2.015 213 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 213 A C 1.887 179.528 177.584 0.095 0.000 1.163 213 A CA 1.338 53.393 52.037 0.030 0.000 0.646 213 A CB -0.712 18.306 19.000 0.029 0.000 0.806 213 A HN 0.831 nan 8.150 nan 0.000 0.448 214 W N 1.004 122.268 121.300 -0.060 0.000 2.436 214 W HA -0.044 4.616 4.660 -0.000 0.000 0.284 214 W C 1.823 178.289 176.519 -0.089 0.000 1.225 214 W CA 1.467 58.769 57.345 -0.072 0.000 1.271 214 W CB -0.021 29.392 29.460 -0.079 0.000 1.114 214 W HN 0.466 nan 8.180 nan 0.000 0.559 215 E N 0.098 120.270 120.200 -0.047 0.000 2.058 215 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 215 E C -0.245 176.179 176.600 -0.293 0.000 0.997 215 E CA 1.901 58.166 56.400 -0.225 0.000 0.801 215 E CB -1.507 28.215 29.700 0.037 0.000 0.746 215 E HN 0.210 nan 8.360 nan 0.000 0.450 216 P HA -0.185 nan 4.420 nan 0.000 0.218 216 P C 0.968 178.133 177.300 -0.225 0.000 1.148 216 P CA 1.398 64.398 63.100 -0.166 0.000 0.822 216 P CB -0.024 31.614 31.700 -0.102 0.000 0.784 217 Q N -0.787 118.835 119.800 -0.296 0.000 2.167 217 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 217 Q C 2.014 177.764 176.000 -0.416 0.000 0.970 217 Q CA 1.129 56.743 55.803 -0.314 0.000 0.855 217 Q CB -0.655 27.909 28.738 -0.290 0.000 0.911 217 Q HN 0.149 nan 8.270 nan 0.000 0.438 218 V N 1.167 120.693 119.914 -0.647 0.000 2.490 218 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 218 V C 2.268 178.159 176.094 -0.340 0.000 1.061 218 V CA 1.608 63.537 62.300 -0.618 0.000 1.064 218 V CB -0.969 30.325 31.823 -0.882 0.000 0.670 218 V HN 0.358 nan 8.190 nan 0.000 0.461 219 A N -0.167 122.486 122.820 -0.278 0.000 2.019 219 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 219 A C 2.237 179.730 177.584 -0.151 0.000 1.164 219 A CA 1.620 53.547 52.037 -0.184 0.000 0.644 219 A CB -0.578 18.330 19.000 -0.153 0.000 0.805 219 A HN 0.515 nan 8.150 nan 0.000 0.449 220 I N -0.221 120.253 120.570 -0.160 0.000 2.335 220 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 220 I C 1.975 178.027 176.117 -0.109 0.000 1.129 220 I CA 1.211 62.434 61.300 -0.128 0.000 1.402 220 I CB -0.062 37.857 38.000 -0.136 0.000 1.069 220 I HN 0.351 nan 8.210 nan 0.000 0.424 221 L N -0.017 121.133 121.223 -0.121 0.000 2.191 221 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 221 L C 2.360 179.223 176.870 -0.013 0.000 1.103 221 L CA 0.687 55.492 54.840 -0.059 0.000 0.769 221 L CB -0.564 41.467 42.059 -0.047 0.000 0.908 221 L HN 0.326 nan 8.230 nan 0.000 0.438 222 L N -0.501 120.688 121.223 -0.058 0.000 2.156 222 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 222 L C 2.510 179.344 176.870 -0.060 0.000 1.095 222 L CA 1.456 56.256 54.840 -0.066 0.000 0.770 222 L CB -0.967 41.025 42.059 -0.111 0.000 0.914 222 L HN 0.330 nan 8.230 nan 0.000 0.439 223 Q N -0.072 119.692 119.800 -0.060 0.000 2.123 223 Q HA -0.097 4.242 4.340 -0.000 0.000 0.199 223 Q C 2.235 178.230 176.000 -0.008 0.000 0.966 223 Q CA 1.268 57.042 55.803 -0.048 0.000 0.845 223 Q CB -0.148 28.556 28.738 -0.056 0.000 0.907 223 Q HN 0.232 nan 8.270 nan 0.000 0.439 224 V N 0.561 120.483 119.914 0.014 0.000 2.295 224 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 224 V C 2.232 178.401 176.094 0.125 0.000 1.049 224 V CA 1.806 64.151 62.300 0.076 0.000 1.024 224 V CB -1.199 30.683 31.823 0.098 0.000 0.648 224 V HN 0.498 nan 8.190 nan 0.000 0.447 225 A N -1.012 121.872 122.820 0.106 0.000 1.933 225 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 225 A C 2.247 179.844 177.584 0.021 0.000 1.175 225 A CA 2.144 54.226 52.037 0.075 0.000 0.628 225 A CB -0.533 18.474 19.000 0.013 0.000 0.814 225 A HN 0.608 nan 8.150 nan 0.000 0.444 226 Q N -0.954 118.842 119.800 -0.006 0.000 2.119 226 Q HA -0.185 4.154 4.340 -0.000 0.000 0.201 226 Q C 0.766 176.787 176.000 0.034 0.000 0.972 226 Q CA 1.707 57.492 55.803 -0.029 0.000 0.847 226 Q CB 0.003 28.708 28.738 -0.055 0.000 0.903 226 Q HN 0.623 nan 8.270 nan 0.000 0.433 227 D N -0.250 120.189 120.400 0.065 0.000 2.388 227 D HA 0.007 4.647 4.640 -0.000 0.000 0.208 227 D C 0.350 176.718 176.300 0.114 0.000 1.035 227 D CA 0.660 54.712 54.000 0.087 0.000 0.875 227 D CB 0.427 41.245 40.800 0.030 0.000 0.984 227 D HN 0.268 nan 8.370 nan 0.000 0.508 228 T N -0.471 114.170 114.554 0.145 0.000 2.829 228 T HA 0.592 4.942 4.350 -0.000 0.000 0.282 228 T C -0.232 174.586 174.700 0.196 0.000 0.990 228 T CA -0.773 61.376 62.100 0.082 0.000 1.028 228 T CB 1.018 70.007 68.868 0.203 0.000 0.951 228 T HN 0.045 nan 8.240 nan 0.000 0.460 229 F N -1.127 118.721 119.950 -0.169 0.000 2.773 229 F HA 0.821 5.348 4.527 -0.000 0.000 0.314 229 F C -1.349 174.071 175.800 -0.634 0.000 1.160 229 F CA -1.191 56.411 58.000 -0.663 0.000 0.920 229 F CB 1.229 40.032 39.000 -0.329 0.000 1.323 229 F HN 0.457 nan 8.300 nan 0.000 0.457 230 E N 1.757 121.633 120.200 -0.541 0.000 2.293 230 E HA 0.427 4.777 4.350 -0.000 0.000 0.270 230 E C -2.983 173.562 176.600 -0.091 0.000 0.879 230 E CA -1.964 54.339 56.400 -0.161 0.000 0.756 230 E CB 2.976 32.705 29.700 0.048 0.000 1.208 230 E HN 0.358 nan 8.360 nan 0.000 0.428 231 P HA 0.162 nan 4.420 nan 0.000 0.277 231 P C 0.133 177.425 177.300 -0.013 0.000 1.240 231 P CA -0.044 62.978 63.100 -0.130 0.000 0.798 231 P CB 1.120 32.649 31.700 -0.286 0.000 0.979 232 Q N 0.320 120.069 119.800 -0.086 0.000 2.297 232 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 232 Q C 0.414 176.407 176.000 -0.012 0.000 0.962 232 Q CA 1.172 56.842 55.803 -0.221 0.000 0.879 232 Q CB -0.015 28.576 28.738 -0.245 0.000 0.947 232 Q HN 0.504 nan 8.270 nan 0.000 0.462 233 D N 0.715 121.136 120.400 0.035 0.000 2.358 233 D HA -0.015 4.625 4.640 -0.000 0.000 0.224 233 D C -0.029 176.312 176.300 0.068 0.000 1.123 233 D CA 0.094 54.129 54.000 0.057 0.000 0.833 233 D CB 0.103 40.913 40.800 0.016 0.000 0.946 233 D HN 0.149 nan 8.370 nan 0.000 0.505 234 E N 2.721 122.985 120.200 0.106 0.000 2.558 234 E HA -0.071 4.279 4.350 -0.000 0.000 0.255 234 E C -1.415 175.184 176.600 -0.002 0.000 0.968 234 E CA -0.857 55.548 56.400 0.009 0.000 0.939 234 E CB 1.404 31.072 29.700 -0.053 0.000 0.921 234 E HN 0.055 nan 8.360 nan 0.000 0.477 235 P HA -0.100 nan 4.420 nan 0.000 0.225 235 P C 1.022 178.298 177.300 -0.041 0.000 1.156 235 P CA 0.796 63.884 63.100 -0.019 0.000 0.787 235 P CB 0.184 31.872 31.700 -0.020 0.000 0.802 236 S N -1.175 114.474 115.700 -0.085 0.000 2.603 236 S HA 0.250 4.720 4.470 -0.000 0.000 0.220 236 S C 1.576 176.080 174.600 -0.161 0.000 0.967 236 S CA 0.495 58.635 58.200 -0.101 0.000 0.920 236 S CB -1.369 61.769 63.200 -0.103 0.000 0.773 236 S HN 0.282 nan 8.310 nan 0.000 0.529 237 G N 0.522 109.181 108.800 -0.235 0.000 2.176 237 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 237 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 237 G C 0.579 174.942 174.900 -0.895 0.000 1.024 237 G CA 0.662 45.533 45.100 -0.381 0.000 0.755 237 G HN 1.507 nan 8.290 nan 0.000 0.507 238 V N -4.016 115.313 119.914 -0.974 0.000 3.539 238 V HA 0.743 4.863 4.120 -0.000 0.000 0.262 238 V C 1.399 176.970 176.094 -0.872 0.000 1.381 238 V CA 1.069 62.864 62.300 -0.842 0.000 1.060 238 V CB 0.338 31.952 31.823 -0.349 0.000 0.842 238 V HN 2.325 nan 8.190 nan 0.000 0.445 239 G N 0.411 108.750 108.800 -0.769 0.000 2.592 239 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.684 239 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.684 239 G C -1.143 173.663 174.900 -0.157 0.000 1.291 239 G CA -0.344 44.600 45.100 -0.260 0.000 0.891 239 G HN 0.491 nan 8.290 nan 0.000 0.544 240 L N 0.709 121.872 121.223 -0.102 0.000 2.334 240 L HA 0.536 4.876 4.340 -0.000 0.000 0.270 240 L C -2.012 174.933 176.870 0.126 0.000 1.018 240 L CA -2.171 52.650 54.840 -0.031 0.000 0.811 240 L CB 2.222 44.200 42.059 -0.134 0.000 1.271 240 L HN 0.329 nan 8.230 nan 0.000 0.443 241 P HA 0.011 nan 4.420 nan 0.000 0.264 241 P C -0.121 177.335 177.300 0.260 0.000 1.193 241 P CA -0.049 63.172 63.100 0.201 0.000 0.763 241 P CB 0.463 32.254 31.700 0.153 0.000 0.810 242 G N 2.264 111.249 108.800 0.309 0.000 2.544 242 G HA2 0.473 4.433 3.960 -0.000 0.000 0.242 242 G HA3 0.473 4.433 3.960 -0.000 0.000 0.242 242 G C -0.596 174.412 174.900 0.181 0.000 1.247 242 G CA 0.125 45.410 45.100 0.308 0.000 0.840 242 G HN 0.653 nan 8.290 nan 0.000 0.578 243 A N 1.195 123.999 122.820 -0.026 0.000 2.593 243 A HA 0.701 5.021 4.320 -0.000 0.000 0.290 243 A C 1.096 178.272 177.584 -0.679 0.000 1.126 243 A CA -0.417 51.338 52.037 -0.471 0.000 0.695 243 A CB 1.285 20.091 19.000 -0.323 0.000 1.290 243 A HN 0.710 nan 8.150 nan 0.000 0.414 244 R N 0.549 120.313 120.500 -1.227 0.000 2.105 244 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 244 R C 0.390 176.458 176.300 -0.388 0.000 1.135 244 R CA 2.755 58.304 56.100 -0.919 0.000 0.967 244 R CB -0.109 29.664 30.300 -0.879 0.000 0.861 244 R HN 0.775 nan 8.270 nan 0.000 0.442 245 D N -0.539 119.658 120.400 -0.339 0.000 2.615 245 D HA 0.078 4.718 4.640 -0.000 0.000 0.236 245 D C -0.895 175.269 176.300 -0.227 0.000 1.233 245 D CA -0.564 53.301 54.000 -0.224 0.000 0.829 245 D CB -0.698 39.988 40.800 -0.190 0.000 1.024 245 D HN 0.394 nan 8.370 nan 0.000 0.490 246 N N -1.202 117.351 118.700 -0.245 0.000 2.774 246 N HA 0.338 5.078 4.740 -0.000 0.000 0.264 246 N C -0.162 175.232 175.510 -0.192 0.000 1.415 246 N CA -0.922 51.925 53.050 -0.338 0.000 0.815 246 N CB 1.122 39.257 38.487 -0.587 0.000 1.514 246 N HN -0.155 nan 8.380 nan 0.000 0.523 247 R N -0.787 119.594 120.500 -0.198 0.000 2.507 247 R HA 0.213 4.553 4.340 -0.000 0.000 0.298 247 R C -0.441 176.033 176.300 0.289 0.000 0.999 247 R CA -0.337 55.799 56.100 0.059 0.000 1.082 247 R CB -0.144 30.205 30.300 0.082 0.000 1.246 247 R HN 0.446 nan 8.270 nan 0.000 0.553 248 Y N 0.971 121.373 120.300 0.169 0.000 2.357 248 Y HA 0.132 4.682 4.550 -0.000 0.000 0.340 248 Y C 0.367 176.468 175.900 0.334 0.000 1.260 248 Y CA -1.116 57.091 58.100 0.178 0.000 1.425 248 Y CB 0.130 38.652 38.460 0.104 0.000 1.326 248 Y HN 0.051 nan 8.280 nan 0.000 0.580 249 Y N -1.962 118.531 120.300 0.320 0.000 2.565 249 Y HA 0.655 5.205 4.550 -0.000 0.000 0.330 249 Y C -1.039 175.027 175.900 0.277 0.000 1.150 249 Y CA -2.007 56.260 58.100 0.278 0.000 1.055 249 Y CB 0.870 39.477 38.460 0.245 0.000 1.337 249 Y HN 0.478 nan 8.280 nan 0.000 0.457 250 R N 2.475 123.170 120.500 0.325 0.000 2.539 250 R HA 0.332 4.672 4.340 -0.000 0.000 0.275 250 R C -0.362 176.159 176.300 0.368 0.000 1.077 250 R CA -0.906 55.312 56.100 0.197 0.000 1.097 250 R CB 0.751 31.144 30.300 0.155 0.000 1.018 250 R HN 0.674 nan 8.270 nan 0.000 0.483 251 K N 1.250 121.769 120.400 0.198 0.000 2.542 251 K HA -0.054 4.266 4.320 -0.000 0.000 0.276 251 K C 0.225 176.838 176.600 0.022 0.000 0.963 251 K CA 0.094 56.499 56.287 0.197 0.000 0.975 251 K CB 0.260 32.784 32.500 0.040 0.000 0.901 251 K HN 0.630 nan 8.250 nan 0.000 0.506 252 A N 2.574 125.163 122.820 -0.385 0.000 2.547 252 A HA -0.031 4.289 4.320 -0.000 0.000 0.233 252 A C 1.231 178.527 177.584 -0.480 0.000 1.067 252 A CA 0.092 51.485 52.037 -1.073 0.000 0.763 252 A CB 0.043 18.217 19.000 -1.378 0.000 1.007 252 A HN 0.774 nan 8.150 nan 0.000 0.506 253 L N 0.942 121.908 121.223 -0.430 0.000 2.131 253 L HA 0.062 4.402 4.340 -0.000 0.000 0.206 253 L C 1.062 177.827 176.870 -0.175 0.000 1.087 253 L CA 1.429 56.136 54.840 -0.222 0.000 0.767 253 L CB -0.293 41.681 42.059 -0.142 0.000 0.917 253 L HN 0.923 nan 8.230 nan 0.000 0.441 254 S N -2.197 113.371 115.700 -0.219 0.000 2.552 254 S HA 0.560 5.030 4.470 -0.000 0.000 0.272 254 S C -0.692 173.853 174.600 -0.093 0.000 1.150 254 S CA -0.800 57.381 58.200 -0.032 0.000 0.849 254 S CB 2.216 65.475 63.200 0.100 0.000 1.113 254 S HN -0.068 nan 8.310 nan 0.000 0.458 255 T N 1.387 115.940 114.554 -0.001 0.000 2.952 255 T HA 0.671 5.021 4.350 -0.000 0.000 0.305 255 T C -1.536 173.148 174.700 -0.028 0.000 1.064 255 T CA -0.589 61.497 62.100 -0.023 0.000 1.008 255 T CB 1.764 70.611 68.868 -0.034 0.000 1.078 255 T HN 0.789 nan 8.240 nan 0.000 0.459 256 E N 2.836 123.061 120.200 0.041 0.000 2.263 256 E HA 0.419 4.769 4.350 -0.000 0.000 0.268 256 E C -1.134 175.532 176.600 0.108 0.000 0.884 256 E CA -0.780 55.653 56.400 0.054 0.000 0.766 256 E CB 0.995 30.841 29.700 0.243 0.000 1.196 256 E HN 0.359 nan 8.360 nan 0.000 0.416 257 I N 5.593 126.200 120.570 0.062 0.000 2.304 257 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 257 I C -0.200 176.001 176.117 0.140 0.000 1.018 257 I CA -0.524 60.841 61.300 0.107 0.000 1.260 257 I CB 0.594 38.626 38.000 0.054 0.000 1.390 257 I HN 0.541 nan 8.210 nan 0.000 0.475 258 L N 6.858 128.179 121.223 0.163 0.000 2.313 258 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 258 L C 0.286 177.203 176.870 0.078 0.000 1.013 258 L CA -0.527 54.368 54.840 0.092 0.000 0.816 258 L CB 1.659 43.724 42.059 0.010 0.000 1.236 258 L HN 0.530 nan 8.230 nan 0.000 0.419 259 R N 2.738 123.222 120.500 -0.027 0.000 2.387 259 R HA 0.269 4.609 4.340 -0.000 0.000 0.314 259 R C -0.270 175.859 176.300 -0.285 0.000 0.958 259 R CA -0.749 55.153 56.100 -0.332 0.000 0.846 259 R CB 1.072 31.242 30.300 -0.216 0.000 1.147 259 R HN 0.571 nan 8.270 nan 0.000 0.447 260 N N 2.970 121.460 118.700 -0.350 0.000 2.412 260 N HA -0.064 4.676 4.740 -0.000 0.000 0.258 260 N C 0.499 175.870 175.510 -0.232 0.000 1.236 260 N CA 0.603 53.531 53.050 -0.204 0.000 0.882 260 N CB 1.486 39.893 38.487 -0.133 0.000 1.066 260 N HN 0.752 nan 8.380 nan 0.000 0.465 261 A N 4.478 127.161 122.820 -0.227 0.000 2.067 261 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 261 A C 0.352 177.641 177.584 -0.492 0.000 1.158 261 A CA 1.045 52.871 52.037 -0.352 0.000 0.661 261 A CB -0.213 18.541 19.000 -0.409 0.000 0.801 261 A HN 0.762 nan 8.150 nan 0.000 0.452 262 H N -1.103 117.927 119.070 -0.067 0.000 2.495 262 H HA 0.580 5.136 4.556 -0.000 0.000 0.348 262 H C 0.030 175.305 175.328 -0.089 0.000 1.113 262 H CA -0.513 55.501 56.048 -0.057 0.000 1.195 262 H CB 1.428 31.172 29.762 -0.030 0.000 1.521 262 H HN 0.253 nan 8.280 nan 0.000 0.509 263 A N 2.216 125.056 122.820 0.034 0.000 2.407 263 A HA 0.095 4.415 4.320 -0.000 0.000 0.248 263 A C 0.067 177.658 177.584 0.011 0.000 1.082 263 A CA -0.375 51.650 52.037 -0.021 0.000 0.785 263 A CB 0.090 19.080 19.000 -0.016 0.000 1.020 263 A HN 0.659 nan 8.150 nan 0.000 0.489 264 D N 2.214 122.607 120.400 -0.012 0.000 2.524 264 D HA 0.406 5.046 4.640 -0.000 0.000 0.222 264 D C 1.339 177.624 176.300 -0.026 0.000 1.142 264 D CA 1.318 55.304 54.000 -0.025 0.000 0.973 264 D CB 0.298 41.084 40.800 -0.023 0.000 1.025 264 D HN 0.952 nan 8.370 nan 0.000 0.519 265 G N 2.616 111.407 108.800 -0.015 0.000 2.602 265 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.310 265 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.310 265 G C 1.008 175.910 174.900 0.004 0.000 1.183 265 G CA 0.106 45.203 45.100 -0.006 0.000 0.979 265 G HN 0.557 nan 8.290 nan 0.000 0.545 266 G N 0.050 108.851 108.800 0.001 0.000 3.233 266 G HA2 0.510 4.470 3.960 -0.000 0.000 0.227 266 G HA3 0.510 4.470 3.960 -0.000 0.000 0.227 266 G C 0.351 175.253 174.900 0.004 0.000 1.175 266 G CA 0.433 45.539 45.100 0.009 0.000 0.781 266 G HN 0.623 nan 8.290 nan 0.000 0.542 267 L N -0.121 121.098 121.223 -0.007 0.000 2.362 267 L HA 0.678 5.018 4.340 -0.000 0.000 0.271 267 L C -0.349 176.505 176.870 -0.028 0.000 1.002 267 L CA -1.331 53.499 54.840 -0.015 0.000 0.818 267 L CB 2.504 44.551 42.059 -0.019 0.000 1.298 267 L HN -0.077 nan 8.230 nan 0.000 0.420 268 R N 2.340 122.822 120.500 -0.029 0.000 2.476 268 R HA 0.703 5.043 4.340 -0.000 0.000 0.305 268 R C -1.010 175.258 176.300 -0.053 0.000 0.965 268 R CA -0.258 55.785 56.100 -0.096 0.000 0.867 268 R CB 1.685 31.892 30.300 -0.156 0.000 1.176 268 R HN 0.675 nan 8.270 nan 0.000 0.447 269 A N 4.170 126.916 122.820 -0.123 0.000 2.331 269 A HA 0.605 4.925 4.320 -0.000 0.000 0.283 269 A C -1.244 176.209 177.584 -0.218 0.000 1.142 269 A CA -0.158 51.852 52.037 -0.046 0.000 0.812 269 A CB 0.269 19.285 19.000 0.026 0.000 1.074 269 A HN 0.695 nan 8.150 nan 0.000 0.497 270 Y N 0.424 120.744 120.300 0.034 0.000 2.576 270 Y HA 0.692 5.242 4.550 -0.000 0.000 0.346 270 Y C 0.165 176.061 175.900 -0.005 0.000 1.018 270 Y CA -0.527 57.614 58.100 0.068 0.000 1.050 270 Y CB 1.953 40.548 38.460 0.226 0.000 1.280 270 Y HN 0.580 nan 8.280 nan 0.000 0.474 274 G N 2.780 111.651 108.800 0.117 0.000 2.482 274 G HA2 0.559 4.519 3.960 -0.000 0.000 0.317 274 G HA3 0.559 4.519 3.960 -0.000 0.000 0.317 274 G C -1.191 173.713 174.900 0.006 0.000 1.241 274 G CA -0.488 44.646 45.100 0.058 0.000 0.967 274 G HN 0.334 nan 8.290 nan 0.000 0.482 275 V N 0.732 120.523 119.914 -0.205 0.000 2.540 275 V HA 0.669 4.789 4.120 -0.000 0.000 0.302 275 V C -1.090 174.839 176.094 -0.275 0.000 1.035 275 V CA -0.604 61.636 62.300 -0.100 0.000 0.873 275 V CB 1.527 33.265 31.823 -0.141 0.000 0.992 275 V HN 0.783 nan 8.190 nan 0.000 0.428 276 W N 1.311 122.656 121.300 0.075 0.000 2.962 276 W HA 0.559 5.219 4.660 -0.000 0.000 0.341 276 W C 1.170 177.734 176.519 0.076 0.000 1.155 276 W CA -0.648 56.757 57.345 0.099 0.000 1.165 276 W CB 1.488 31.037 29.460 0.149 0.000 1.435 276 W HN 0.544 nan 8.180 nan 0.000 0.546 277 E N 0.530 120.928 120.200 0.329 0.000 2.208 277 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 277 E C 0.440 177.157 176.600 0.196 0.000 0.988 277 E CA 1.154 57.681 56.400 0.211 0.000 0.828 277 E CB 0.274 30.081 29.700 0.179 0.000 0.763 277 E HN 0.325 nan 8.360 nan 0.000 0.478 278 S N -1.834 114.003 115.700 0.229 0.000 2.588 278 S HA 0.197 4.667 4.470 -0.000 0.000 0.269 278 S C 0.633 175.205 174.600 -0.046 0.000 1.157 278 S CA -0.834 57.423 58.200 0.095 0.000 0.824 278 S CB 1.565 64.858 63.200 0.154 0.000 1.126 278 S HN -0.148 nan 8.310 nan 0.000 0.464 279 V N 0.463 120.156 119.914 -0.369 0.000 2.332 279 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 279 V C 1.983 177.751 176.094 -0.542 0.000 1.055 279 V CA 2.282 64.112 62.300 -0.783 0.000 1.038 279 V CB -1.096 29.920 31.823 -1.344 0.000 0.651 279 V HN 0.889 nan 8.190 nan 0.000 0.450 280 W N -0.001 121.250 121.300 -0.083 0.000 2.363 280 W HA -0.122 4.538 4.660 -0.000 0.000 0.296 280 W C 2.309 178.827 176.519 -0.001 0.000 1.212 280 W CA 0.903 58.234 57.345 -0.023 0.000 1.260 280 W CB -0.499 28.966 29.460 0.008 0.000 1.131 280 W HN 0.241 nan 8.180 nan 0.000 0.530 281 D N -1.223 119.306 120.400 0.215 0.000 2.097 281 D HA -0.242 4.398 4.640 -0.000 0.000 0.195 281 D C 1.961 178.121 176.300 -0.233 0.000 0.989 281 D CA 1.647 55.787 54.000 0.233 0.000 0.827 281 D CB -0.952 40.120 40.800 0.454 0.000 0.966 281 D HN 0.256 nan 8.370 nan 0.000 0.456 282 H N 1.274 119.968 119.070 -0.628 0.000 2.293 282 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 282 H C 1.618 176.588 175.328 -0.596 0.000 1.082 282 H CA 1.402 56.687 56.048 -1.272 0.000 1.308 282 H CB 0.368 29.497 29.762 -1.054 0.000 1.375 282 H HN 0.027 nan 8.280 nan 0.000 0.495 283 E N 0.762 120.804 120.200 -0.263 0.000 2.085 283 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 283 E C 2.039 178.518 176.600 -0.201 0.000 0.994 283 E CA 0.747 57.058 56.400 -0.148 0.000 0.801 283 E CB -0.315 29.422 29.700 0.062 0.000 0.743 283 E HN 0.538 nan 8.360 nan 0.000 0.453 284 N N 0.624 119.230 118.700 -0.157 0.000 2.331 284 N HA -0.097 4.643 4.740 -0.000 0.000 0.180 284 N C 1.863 177.089 175.510 -0.474 0.000 1.019 284 N CA 1.238 54.219 53.050 -0.115 0.000 0.881 284 N CB -0.318 38.256 38.487 0.146 0.000 0.972 284 N HN 0.170 nan 8.380 nan 0.000 0.435 285 S N -0.013 115.078 115.700 -1.015 0.000 2.419 285 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 285 S C 1.613 175.626 174.600 -0.978 0.000 1.016 285 S CA 0.839 58.162 58.200 -1.460 0.000 0.974 285 S CB -0.514 61.910 63.200 -1.294 0.000 0.786 285 S HN 0.382 nan 8.310 nan 0.000 0.492 286 H N 0.743 119.314 119.070 -0.832 0.000 2.529 286 H HA 0.248 4.804 4.556 -0.000 0.000 0.277 286 H C 1.585 176.793 175.328 -0.201 0.000 0.999 286 H CA 1.055 56.724 56.048 -0.632 0.000 1.256 286 H CB 0.054 29.500 29.762 -0.526 0.000 1.402 286 H HN 0.425 nan 8.280 nan 0.000 0.566 287 L N 0.145 121.328 121.223 -0.067 0.000 2.558 287 L HA 0.015 4.355 4.340 -0.000 0.000 0.225 287 L C 0.752 177.669 176.870 0.079 0.000 1.128 287 L CA 0.011 54.874 54.840 0.038 0.000 0.868 287 L CB 0.208 42.294 42.059 0.045 0.000 1.006 287 L HN 0.004 nan 8.230 nan 0.000 0.454 288 D N 0.938 121.384 120.400 0.077 0.000 2.371 288 D HA 0.042 4.682 4.640 -0.000 0.000 0.256 288 D C -1.586 174.808 176.300 0.157 0.000 1.193 288 D CA -1.665 52.429 54.000 0.157 0.000 0.881 288 D CB 1.776 42.718 40.800 0.236 0.000 1.143 288 D HN -0.109 nan 8.370 nan 0.000 0.473 289 P HA -0.104 nan 4.420 nan 0.000 0.218 289 P C 1.107 178.453 177.300 0.077 0.000 1.146 289 P CA 1.058 64.210 63.100 0.087 0.000 0.813 289 P CB 0.282 32.018 31.700 0.060 0.000 0.778 290 R N -2.090 118.466 120.500 0.094 0.000 2.090 290 R HA -0.069 4.271 4.340 -0.000 0.000 0.228 290 R C 2.195 178.543 176.300 0.080 0.000 1.110 290 R CA 1.014 57.156 56.100 0.070 0.000 0.973 290 R CB -0.867 29.475 30.300 0.069 0.000 0.869 290 R HN 0.212 nan 8.270 nan 0.000 0.440 291 F N 1.340 121.289 119.950 -0.001 0.000 2.128 291 F HA -0.067 4.460 4.527 -0.000 0.000 0.295 291 F C 1.808 177.589 175.800 -0.031 0.000 1.100 291 F CA 1.233 59.211 58.000 -0.036 0.000 1.260 291 F CB -0.115 38.821 39.000 -0.106 0.000 1.009 291 F HN -0.136 nan 8.300 nan 0.000 0.476 292 L N 0.093 121.373 121.223 0.096 0.000 2.079 292 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 292 L C 2.792 179.609 176.870 -0.089 0.000 1.081 292 L CA 1.203 56.054 54.840 0.018 0.000 0.752 292 L CB -1.230 40.887 42.059 0.096 0.000 0.896 292 L HN 0.269 nan 8.230 nan 0.000 0.433 293 A N -0.050 122.730 122.820 -0.067 0.000 1.902 293 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 293 A C 2.511 180.021 177.584 -0.123 0.000 1.181 293 A CA 1.794 53.788 52.037 -0.072 0.000 0.623 293 A CB -0.669 18.307 19.000 -0.041 0.000 0.818 293 A HN 0.403 nan 8.150 nan 0.000 0.443 294 A N -0.468 122.238 122.820 -0.190 0.000 1.929 294 A HA 0.300 4.620 4.320 -0.000 0.000 0.216 294 A C 2.411 179.817 177.584 -0.296 0.000 1.176 294 A CA 1.692 53.592 52.037 -0.228 0.000 0.628 294 A CB -0.798 18.060 19.000 -0.237 0.000 0.816 294 A HN 1.004 nan 8.150 nan 0.000 0.444 295 A N -0.450 122.092 122.820 -0.464 0.000 2.066 295 A HA 0.252 4.572 4.320 -0.000 0.000 0.218 295 A C 2.263 179.749 177.584 -0.163 0.000 1.157 295 A CA 1.511 53.299 52.037 -0.415 0.000 0.670 295 A CB -1.097 17.481 19.000 -0.703 0.000 0.804 295 A HN 0.616 nan 8.150 nan 0.000 0.453 296 G N 0.748 109.474 108.800 -0.123 0.000 2.480 296 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 296 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 296 G C -0.212 174.678 174.900 -0.017 0.000 1.200 296 G CA 1.293 46.365 45.100 -0.047 0.000 0.782 296 G HN 0.489 nan 8.290 nan 0.000 0.554 297 P HA -0.026 nan 4.420 nan 0.000 0.216 297 P C 2.108 179.445 177.300 0.062 0.000 1.150 297 P CA 0.681 63.784 63.100 0.005 0.000 0.837 297 P CB -0.074 31.610 31.700 -0.026 0.000 0.786 298 V N -0.157 119.780 119.914 0.039 0.000 2.307 298 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 298 V C 2.529 178.826 176.094 0.339 0.000 1.045 298 V CA 2.495 64.896 62.300 0.168 0.000 1.024 298 V CB -1.806 30.010 31.823 -0.012 0.000 0.651 298 V HN 0.170 nan 8.190 nan 0.000 0.449 299 G N -0.693 108.201 108.800 0.157 0.000 2.534 299 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.217 299 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.217 299 G C 1.696 176.633 174.900 0.063 0.000 1.128 299 G CA 0.793 45.965 45.100 0.120 0.000 0.784 299 G HN 0.583 nan 8.290 nan 0.000 0.542 300 A N 1.013 123.871 122.820 0.064 0.000 1.978 300 A HA 0.240 4.560 4.320 -0.000 0.000 0.220 300 A C 2.593 180.173 177.584 -0.006 0.000 1.170 300 A CA 2.088 54.142 52.037 0.027 0.000 0.636 300 A CB -0.403 18.616 19.000 0.033 0.000 0.810 300 A HN 0.718 nan 8.150 nan 0.000 0.448 301 A N -0.986 121.822 122.820 -0.019 0.000 2.218 301 A HA 0.596 4.916 4.320 -0.000 0.000 0.209 301 A C 1.264 178.667 177.584 -0.303 0.000 1.168 301 A CA 0.651 52.580 52.037 -0.179 0.000 0.804 301 A CB -0.576 18.234 19.000 -0.316 0.000 0.834 301 A HN 0.954 nan 8.150 nan 0.000 0.482 302 A N 0.449 123.136 122.820 -0.220 0.000 2.404 302 A HA 0.447 4.767 4.320 -0.000 0.000 0.273 302 A C 1.065 178.575 177.584 -0.124 0.000 1.144 302 A CA 0.313 52.226 52.037 -0.206 0.000 0.806 302 A CB 0.138 19.081 19.000 -0.096 0.000 1.080 302 A HN 1.112 nan 8.150 nan 0.000 0.509 303 V N 1.423 121.265 119.914 -0.120 0.000 3.644 303 V HA 0.311 4.431 4.120 -0.000 0.000 0.267 303 V C 0.232 176.292 176.094 -0.056 0.000 1.277 303 V CA 0.180 62.434 62.300 -0.076 0.000 1.096 303 V CB -0.688 31.092 31.823 -0.071 0.000 0.828 303 V HN 0.439 nan 8.190 nan 0.000 0.446 304 V N 1.057 120.938 119.914 -0.055 0.000 2.760 304 V HA 0.926 5.046 4.120 -0.000 0.000 0.309 304 V C 0.585 176.666 176.094 -0.021 0.000 1.077 304 V CA 0.018 62.297 62.300 -0.035 0.000 0.910 304 V CB 0.570 32.376 31.823 -0.029 0.000 1.008 304 V HN 0.916 nan 8.190 nan 0.000 0.424 305 G N 5.309 114.098 108.800 -0.018 0.000 2.632 305 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.224 305 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.224 305 G C -2.708 172.186 174.900 -0.010 0.000 1.341 305 G CA -0.309 44.790 45.100 -0.003 0.000 0.880 305 G HN 0.797 nan 8.290 nan 0.000 0.566 306 P HA 0.566 nan 4.420 nan 0.000 0.279 306 P C -0.654 176.650 177.300 0.007 0.000 1.239 306 P CA -0.254 62.869 63.100 0.039 0.000 0.789 306 P CB 1.641 33.379 31.700 0.064 0.000 0.933 307 V N 3.177 123.116 119.914 0.041 0.000 2.444 307 V HA 0.305 4.425 4.120 -0.000 0.000 0.294 307 V C 0.189 176.328 176.094 0.074 0.000 1.022 307 V CA -0.279 62.021 62.300 -0.000 0.000 0.850 307 V CB 1.462 33.249 31.823 -0.060 0.000 0.992 307 V HN 0.650 nan 8.190 nan 0.000 0.426 308 E N 6.554 126.744 120.200 -0.017 0.000 2.675 308 E HA 0.412 4.762 4.350 -0.000 0.000 0.236 308 E C -2.795 173.665 176.600 -0.233 0.000 1.059 308 E CA -1.770 54.617 56.400 -0.022 0.000 0.775 308 E CB 2.012 31.688 29.700 -0.040 0.000 1.356 308 E HN 0.441 nan 8.360 nan 0.000 0.403 309 P HA 0.166 nan 4.420 nan 0.000 0.274 309 P C -0.894 176.127 177.300 -0.465 0.000 1.246 309 P CA -0.172 62.707 63.100 -0.369 0.000 0.795 309 P CB 0.487 31.945 31.700 -0.404 0.000 1.006 310 F N 0.353 120.124 119.950 -0.299 0.000 2.397 310 F HA 0.483 5.010 4.527 -0.000 0.000 0.331 310 F C 0.154 175.698 175.800 -0.426 0.000 1.090 310 F CA 0.284 58.155 58.000 -0.216 0.000 1.065 310 F CB 0.565 39.468 39.000 -0.162 0.000 1.184 310 F HN 0.234 nan 8.300 nan 0.000 0.499 311 Y N 1.365 121.832 120.300 0.278 0.000 2.534 311 Y HA 0.603 5.153 4.550 -0.000 0.000 0.345 311 Y C -0.857 175.156 175.900 0.188 0.000 1.031 311 Y CA -1.146 57.080 58.100 0.210 0.000 1.022 311 Y CB 1.579 40.182 38.460 0.238 0.000 1.292 311 Y HN 0.273 nan 8.280 nan 0.000 0.459 312 L N 2.198 123.608 121.223 0.311 0.000 2.317 312 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 312 L C -0.269 176.758 176.870 0.262 0.000 1.024 312 L CA -0.752 54.230 54.840 0.237 0.000 0.810 312 L CB 1.817 43.983 42.059 0.178 0.000 1.240 312 L HN 0.656 nan 8.230 nan 0.000 0.427 313 T N 3.051 117.732 114.554 0.212 0.000 2.761 313 T HA 0.224 4.574 4.350 -0.000 0.000 0.296 313 T C 0.945 175.761 174.700 0.192 0.000 0.934 313 T CA -0.531 61.687 62.100 0.196 0.000 1.091 313 T CB 0.925 69.868 68.868 0.125 0.000 0.896 313 T HN 0.441 nan 8.240 nan 0.000 0.515 314 R N 2.023 122.668 120.500 0.242 0.000 2.254 314 R HA 0.244 4.584 4.340 -0.000 0.000 0.193 314 R C 0.416 176.809 176.300 0.155 0.000 0.929 314 R CA 0.311 56.552 56.100 0.235 0.000 1.038 314 R CB 0.367 30.893 30.300 0.377 0.000 1.009 314 R HN 0.394 nan 8.270 nan 0.000 0.512 315 R N 0.431 121.012 120.500 0.136 0.000 2.651 315 R HA 0.433 4.773 4.340 -0.000 0.000 0.278 315 R C -1.247 175.094 176.300 0.068 0.000 1.010 315 R CA -0.828 55.317 56.100 0.076 0.000 0.896 315 R CB 2.204 32.528 30.300 0.040 0.000 1.211 315 R HN -0.088 nan 8.270 nan 0.000 0.456 316 L N 2.627 123.875 121.223 0.041 0.000 2.528 316 L HA 0.482 4.822 4.340 -0.000 0.000 0.267 316 L C -1.529 175.355 176.870 0.024 0.000 0.961 316 L CA -0.608 54.246 54.840 0.022 0.000 0.866 316 L CB 2.114 44.173 42.059 0.001 0.000 1.248 316 L HN 0.320 nan 8.230 nan 0.000 0.404 317 V N 5.325 125.269 119.914 0.051 0.000 2.588 317 V HA 0.616 4.736 4.120 -0.000 0.000 0.304 317 V C 0.189 176.369 176.094 0.142 0.000 1.042 317 V CA -0.662 61.695 62.300 0.094 0.000 0.877 317 V CB 2.218 34.113 31.823 0.119 0.000 0.996 317 V HN 0.571 nan 8.190 nan 0.000 0.425 318 V N 1.800 121.783 119.914 0.116 0.000 3.177 318 V HA 1.005 5.125 4.120 -0.000 0.000 0.319 318 V C 0.466 176.711 176.094 0.251 0.000 1.125 318 V CA -0.865 61.499 62.300 0.108 0.000 1.029 318 V CB 1.682 33.499 31.823 -0.010 0.000 1.119 318 V HN 1.080 nan 8.190 nan 0.000 0.452 319 A N 0.809 123.759 122.820 0.218 0.000 2.445 319 A HA 0.418 4.738 4.320 -0.000 0.000 0.242 319 A C 0.175 177.830 177.584 0.119 0.000 1.075 319 A CA -0.145 52.064 52.037 0.287 0.000 0.777 319 A CB -0.482 18.648 19.000 0.217 0.000 1.013 319 A HN 0.972 nan 8.150 nan 0.000 0.493 320 D N 0.000 120.445 120.400 0.075 0.000 6.856 320 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 320 D CA 0.000 54.017 54.000 0.029 0.000 0.868 320 D CB 0.000 40.801 40.800 0.002 0.000 0.688 320 D HN 0.000 nan 8.370 nan 0.000 0.683