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 2i1q_1_A DATA FIRST_RESID 5 DATA SEQUENCE LTDLPGVGPS TAEKLVEAGY IDFMKIATAT VGELTDIEGI SEKAAAKMIM DATA SEQUENCE GARDLCDLGF KSGIDLLKQR STVWKLSTSS SELDSVLGGG LESQSVTEFA DATA SEQUENCE GVFGSGKTQI MHQSCVNLQN PEFLFYDEEA VSKGEVAQPK AVYIDTEGTF DATA SEQUENCE RPERIMQMAE HAGIDGQTVL DNTFVARAYN SDMQMLFAEK IEDLIQEGNN DATA SEQUENCE IKLVVIDSLT STFRNEYTGR GKLAERQQKL GRHMATLNKL ADLFNCVVLV DATA SEQUENCE TNQVSAKXXX XXXXAEQAIG GHIVGHAATF RFFVRKGKGD KRVAKLYDSP DATA SEQUENCE HLPDAEAIFR ITEKGIQD 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.993 176.870 0.204 0.000 1.165 5 L CA 0.000 55.044 54.840 0.339 0.000 0.813 5 L CB 0.000 42.180 42.059 0.202 0.000 0.961 6 T N -3.318 111.318 114.554 0.137 0.000 3.098 6 T HA -0.087 4.263 4.350 -0.001 0.000 0.266 6 T C 1.187 175.931 174.700 0.073 0.000 1.145 6 T CA 1.292 63.440 62.100 0.080 0.000 1.092 6 T CB -0.304 68.598 68.868 0.057 0.000 0.908 6 T HN 0.180 nan 8.240 nan 0.000 0.526 7 D N 1.103 121.579 120.400 0.127 0.000 2.269 7 D HA 0.094 4.733 4.640 -0.001 0.000 0.208 7 D C 0.706 176.993 176.300 -0.021 0.000 0.963 7 D CA 0.355 54.410 54.000 0.090 0.000 0.864 7 D CB -0.051 40.876 40.800 0.212 0.000 0.936 7 D HN 0.453 nan 8.370 nan 0.000 0.505 8 L N 3.058 124.240 121.223 -0.068 0.000 2.380 8 L HA 0.157 4.496 4.340 -0.001 0.000 0.273 8 L C -1.941 174.882 176.870 -0.078 0.000 1.138 8 L CA -1.639 53.112 54.840 -0.149 0.000 0.832 8 L CB 0.405 42.356 42.059 -0.179 0.000 1.124 8 L HN -0.185 nan 8.230 nan 0.000 0.454 9 P HA -0.022 nan 4.420 nan 0.000 0.264 9 P C 0.772 178.046 177.300 -0.044 0.000 1.193 9 P CA 0.813 63.881 63.100 -0.053 0.000 0.763 9 P CB 1.020 32.687 31.700 -0.056 0.000 0.810 10 G N 2.081 110.863 108.800 -0.030 0.000 2.284 10 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.247 10 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.247 10 G C 0.026 174.914 174.900 -0.020 0.000 1.012 10 G CA 0.028 45.113 45.100 -0.025 0.000 0.618 10 G HN 0.552 nan 8.290 nan 0.000 0.521 11 V N 2.185 122.088 119.914 -0.019 0.000 2.427 11 V HA 0.614 4.733 4.120 -0.001 0.000 0.268 11 V C 1.187 177.285 176.094 0.006 0.000 1.046 11 V CA 0.420 62.717 62.300 -0.006 0.000 0.970 11 V CB 0.823 32.647 31.823 0.002 0.000 1.001 11 V HN 0.756 nan 8.190 nan 0.000 0.476 12 G N 5.533 114.338 108.800 0.007 0.000 2.705 12 G HA2 0.542 4.502 3.960 -0.001 0.000 0.299 12 G HA3 0.542 4.502 3.960 -0.001 0.000 0.299 12 G C -1.449 173.462 174.900 0.018 0.000 1.315 12 G CA -1.008 44.099 45.100 0.011 0.000 1.045 12 G HN 0.490 nan 8.290 nan 0.000 0.517 13 P HA -0.107 nan 4.420 nan 0.000 0.216 13 P C 1.771 179.082 177.300 0.018 0.000 1.150 13 P CA 1.467 64.579 63.100 0.020 0.000 0.837 13 P CB 0.232 31.942 31.700 0.016 0.000 0.786 14 S N -0.487 115.220 115.700 0.013 0.000 2.371 14 S HA -0.077 4.392 4.470 -0.001 0.000 0.224 14 S C 2.066 176.673 174.600 0.012 0.000 1.029 14 S CA 1.788 59.994 58.200 0.011 0.000 0.978 14 S CB -1.213 61.991 63.200 0.007 0.000 0.833 14 S HN 0.282 nan 8.310 nan 0.000 0.466 15 T N 2.421 116.981 114.554 0.009 0.000 2.821 15 T HA 0.009 4.358 4.350 -0.001 0.000 0.267 15 T C 2.128 176.839 174.700 0.017 0.000 1.046 15 T CA 1.097 63.200 62.100 0.005 0.000 1.139 15 T CB -0.450 68.417 68.868 -0.003 0.000 0.871 15 T HN 0.438 nan 8.240 nan 0.000 0.454 16 A N 1.784 124.621 122.820 0.028 0.000 1.940 16 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 16 A C 2.202 179.813 177.584 0.046 0.000 1.176 16 A CA 1.640 53.705 52.037 0.046 0.000 0.631 16 A CB -0.504 18.527 19.000 0.051 0.000 0.814 16 A HN 0.585 nan 8.150 nan 0.000 0.446 17 E N -0.069 120.151 120.200 0.034 0.000 2.051 17 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 17 E C 2.060 178.681 176.600 0.036 0.000 0.991 17 E CA 1.428 57.847 56.400 0.032 0.000 0.799 17 E CB -0.209 29.505 29.700 0.023 0.000 0.748 17 E HN 0.622 nan 8.360 nan 0.000 0.449 18 K N 0.739 121.156 120.400 0.029 0.000 2.063 18 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 18 K C 2.268 178.895 176.600 0.045 0.000 1.048 18 K CA 1.014 57.318 56.287 0.027 0.000 0.928 18 K CB -0.178 32.328 32.500 0.009 0.000 0.713 18 K HN 0.092 nan 8.250 nan 0.000 0.442 19 L N 0.845 122.097 121.223 0.049 0.000 1.994 19 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 19 L C 2.565 179.530 176.870 0.158 0.000 1.071 19 L CA 1.221 56.115 54.840 0.091 0.000 0.745 19 L CB -0.914 41.196 42.059 0.085 0.000 0.892 19 L HN 0.113 nan 8.230 nan 0.000 0.431 20 V N -2.502 117.479 119.914 0.111 0.000 2.332 20 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 20 V C 2.037 178.182 176.094 0.084 0.000 1.055 20 V CA 1.834 64.191 62.300 0.095 0.000 1.038 20 V CB -0.921 30.938 31.823 0.060 0.000 0.651 20 V HN 0.466 nan 8.190 nan 0.000 0.450 21 E N 1.374 121.618 120.200 0.072 0.000 2.204 21 E HA -0.066 4.284 4.350 -0.001 0.000 0.195 21 E C 2.195 178.844 176.600 0.082 0.000 0.990 21 E CA 1.298 57.734 56.400 0.060 0.000 0.821 21 E CB -0.350 29.378 29.700 0.046 0.000 0.750 21 E HN 0.746 nan 8.360 nan 0.000 0.477 22 A N 0.000 122.899 122.820 0.131 0.000 2.208 22 A HA 0.260 4.579 4.320 -0.001 0.000 0.209 22 A C 1.737 179.458 177.584 0.227 0.000 1.161 22 A CA 0.847 53.001 52.037 0.195 0.000 0.782 22 A CB -0.049 19.095 19.000 0.240 0.000 0.816 22 A HN 0.337 nan 8.150 nan 0.000 0.477 23 G N -2.562 106.328 108.800 0.149 0.000 2.176 23 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.232 23 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.232 23 G C -0.184 174.672 174.900 -0.073 0.000 0.986 23 G CA 0.123 45.229 45.100 0.010 0.000 0.643 23 G HN 0.397 nan 8.290 nan 0.000 0.522 24 Y N 0.588 120.917 120.300 0.049 0.000 2.595 24 Y HA 0.524 5.073 4.550 -0.001 0.000 0.336 24 Y C 1.393 177.335 175.900 0.068 0.000 0.996 24 Y CA -0.545 57.594 58.100 0.064 0.000 1.260 24 Y CB 0.434 38.930 38.460 0.061 0.000 1.108 24 Y HN 0.260 nan 8.280 nan 0.000 0.509 25 I N -3.019 117.638 120.570 0.145 0.000 4.288 25 I HA 0.369 4.538 4.170 -0.001 0.000 0.331 25 I C -0.174 175.990 176.117 0.079 0.000 1.322 25 I CA -0.080 61.280 61.300 0.101 0.000 1.149 25 I CB 0.395 38.418 38.000 0.038 0.000 1.112 25 I HN 0.179 nan 8.210 nan 0.000 0.403 26 D N 0.284 120.752 120.400 0.114 0.000 2.163 26 D HA 0.408 5.047 4.640 -0.001 0.000 0.248 26 D C 0.870 177.325 176.300 0.258 0.000 1.035 26 D CA -0.416 53.644 54.000 0.101 0.000 0.872 26 D CB 1.083 41.953 40.800 0.116 0.000 1.183 26 D HN 0.077 nan 8.370 nan 0.000 0.445 27 F N 1.317 121.307 119.950 0.066 0.000 2.171 27 F HA -0.216 4.311 4.527 -0.001 0.000 0.300 27 F C 2.165 177.998 175.800 0.054 0.000 1.090 27 F CA 0.182 58.216 58.000 0.056 0.000 1.293 27 F CB -0.032 38.991 39.000 0.038 0.000 1.013 27 F HN 0.414 nan 8.300 nan 0.000 0.486 28 M N 0.459 120.206 119.600 0.245 0.000 2.159 28 M HA -0.208 4.271 4.480 -0.001 0.000 0.263 28 M C 2.102 178.466 176.300 0.106 0.000 1.063 28 M CA 1.551 56.931 55.300 0.134 0.000 1.110 28 M CB -1.039 31.611 32.600 0.084 0.000 1.374 28 M HN 0.059 nan 8.290 nan 0.000 0.411 29 K N 0.272 120.748 120.400 0.128 0.000 2.097 29 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 29 K C 1.810 178.543 176.600 0.220 0.000 1.049 29 K CA 1.098 57.451 56.287 0.110 0.000 0.933 29 K CB -0.011 32.522 32.500 0.055 0.000 0.717 29 K HN 0.276 nan 8.250 nan 0.000 0.442 30 I N 0.519 121.244 120.570 0.258 0.000 2.333 30 I HA -0.159 4.010 4.170 -0.001 0.000 0.246 30 I C 2.370 178.546 176.117 0.098 0.000 1.106 30 I CA 0.859 62.288 61.300 0.215 0.000 1.411 30 I CB -0.254 37.844 38.000 0.164 0.000 1.082 30 I HN 0.191 nan 8.210 nan 0.000 0.420 31 A N 0.567 123.432 122.820 0.075 0.000 1.972 31 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 31 A C 2.161 179.756 177.584 0.018 0.000 1.169 31 A CA 2.124 54.175 52.037 0.023 0.000 0.635 31 A CB -0.935 18.076 19.000 0.019 0.000 0.810 31 A HN 0.509 nan 8.150 nan 0.000 0.446 32 T N -3.142 111.436 114.554 0.039 0.000 3.186 32 T HA 0.642 4.991 4.350 -0.001 0.000 0.257 32 T C 0.472 175.198 174.700 0.045 0.000 1.029 32 T CA 0.312 62.424 62.100 0.021 0.000 0.916 32 T CB -0.200 68.668 68.868 -0.001 0.000 1.041 32 T HN 0.523 nan 8.240 nan 0.000 0.562 33 A N 1.828 124.695 122.820 0.077 0.000 2.252 33 A HA 0.742 5.062 4.320 -0.001 0.000 0.305 33 A C 0.630 178.239 177.584 0.041 0.000 1.097 33 A CA -0.581 51.519 52.037 0.105 0.000 0.849 33 A CB 0.642 19.752 19.000 0.183 0.000 1.142 33 A HN 0.575 nan 8.150 nan 0.000 0.499 34 T N -1.981 112.594 114.554 0.036 0.000 2.925 34 T HA 0.434 4.783 4.350 -0.001 0.000 0.285 34 T C 0.952 175.645 174.700 -0.013 0.000 1.021 34 T CA -0.210 61.895 62.100 0.008 0.000 1.042 34 T CB 1.099 69.974 68.868 0.012 0.000 1.037 34 T HN 0.469 nan 8.240 nan 0.000 0.481 35 V N 2.848 122.749 119.914 -0.022 0.000 2.380 35 V HA -0.114 4.005 4.120 -0.001 0.000 0.251 35 V C 2.825 178.899 176.094 -0.034 0.000 1.063 35 V CA 2.567 64.846 62.300 -0.034 0.000 1.055 35 V CB -1.520 30.286 31.823 -0.028 0.000 0.657 35 V HN 1.118 nan 8.190 nan 0.000 0.455 36 G N 0.798 109.587 108.800 -0.018 0.000 2.480 36 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.216 36 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.216 36 G C 1.407 176.301 174.900 -0.011 0.000 1.200 36 G CA 1.015 46.108 45.100 -0.011 0.000 0.782 36 G HN 0.726 nan 8.290 nan 0.000 0.554 37 E N 0.356 120.559 120.200 0.005 0.000 2.209 37 E HA -0.093 4.256 4.350 -0.001 0.000 0.196 37 E C 2.361 178.931 176.600 -0.048 0.000 0.993 37 E CA 0.844 57.261 56.400 0.029 0.000 0.819 37 E CB -0.370 29.394 29.700 0.107 0.000 0.745 37 E HN 0.482 nan 8.360 nan 0.000 0.477 38 L N 1.360 122.509 121.223 -0.123 0.000 2.162 38 L HA -0.054 4.285 4.340 -0.001 0.000 0.205 38 L C 2.772 179.563 176.870 -0.132 0.000 1.086 38 L CA 1.536 56.238 54.840 -0.229 0.000 0.778 38 L CB -0.617 41.301 42.059 -0.234 0.000 0.928 38 L HN 0.335 nan 8.230 nan 0.000 0.446 39 T N -4.445 110.062 114.554 -0.078 0.000 3.007 39 T HA -0.133 4.216 4.350 -0.001 0.000 0.270 39 T C 1.182 175.861 174.700 -0.035 0.000 1.107 39 T CA 0.976 63.045 62.100 -0.051 0.000 1.118 39 T CB -0.358 68.489 68.868 -0.035 0.000 0.889 39 T HN 0.142 nan 8.240 nan 0.000 0.506 40 D N 0.978 121.361 120.400 -0.029 0.000 2.350 40 D HA 0.146 4.785 4.640 -0.001 0.000 0.216 40 D C 0.296 176.592 176.300 -0.006 0.000 0.968 40 D CA 0.416 54.413 54.000 -0.006 0.000 0.894 40 D CB -0.297 40.512 40.800 0.015 0.000 0.909 40 D HN 0.530 nan 8.370 nan 0.000 0.520 41 I N 1.022 121.575 120.570 -0.029 0.000 2.352 41 I HA 0.027 4.197 4.170 -0.001 0.000 0.290 41 I C 1.558 177.662 176.117 -0.020 0.000 1.036 41 I CA -0.436 60.850 61.300 -0.023 0.000 1.336 41 I CB 1.227 39.192 38.000 -0.059 0.000 1.407 41 I HN -0.017 nan 8.210 nan 0.000 0.497 42 E N 5.078 125.274 120.200 -0.006 0.000 2.424 42 E HA -0.307 4.043 4.350 -0.001 0.000 0.227 42 E C 1.425 178.018 176.600 -0.012 0.000 0.859 42 E CA 2.062 58.459 56.400 -0.005 0.000 0.971 42 E CB -0.189 29.511 29.700 0.000 0.000 1.027 42 E HN 0.885 nan 8.360 nan 0.000 0.536 43 G N 0.686 109.479 108.800 -0.011 0.000 3.375 43 G HA2 0.234 4.194 3.960 -0.001 0.000 0.247 43 G HA3 0.234 4.194 3.960 -0.001 0.000 0.247 43 G C 0.166 175.053 174.900 -0.021 0.000 1.343 43 G CA -0.164 44.928 45.100 -0.013 0.000 1.368 43 G HN 0.212 nan 8.290 nan 0.000 0.549 44 I N 2.228 122.779 120.570 -0.030 0.000 2.371 44 I HA 0.155 4.324 4.170 -0.001 0.000 0.282 44 I C 0.723 176.816 176.117 -0.039 0.000 1.031 44 I CA -0.595 60.680 61.300 -0.042 0.000 1.180 44 I CB 1.237 39.197 38.000 -0.066 0.000 1.336 44 I HN 0.190 nan 8.210 nan 0.000 0.467 45 S N 3.857 119.537 115.700 -0.032 0.000 2.606 45 S HA 0.167 4.636 4.470 -0.001 0.000 0.257 45 S C 0.975 175.555 174.600 -0.033 0.000 1.327 45 S CA -0.421 57.762 58.200 -0.028 0.000 0.984 45 S CB 1.144 64.330 63.200 -0.023 0.000 0.941 45 S HN 0.626 nan 8.310 nan 0.000 0.576 46 E N 1.240 121.424 120.200 -0.028 0.000 2.051 46 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 46 E C 2.129 178.711 176.600 -0.031 0.000 0.991 46 E CA 1.563 57.946 56.400 -0.029 0.000 0.799 46 E CB -0.259 29.428 29.700 -0.022 0.000 0.748 46 E HN 0.858 nan 8.360 nan 0.000 0.449 47 K N 0.987 121.371 120.400 -0.027 0.000 2.057 47 K HA -0.042 4.277 4.320 -0.001 0.000 0.207 47 K C 2.279 178.859 176.600 -0.032 0.000 1.049 47 K CA 1.340 57.611 56.287 -0.027 0.000 0.931 47 K CB -0.254 32.233 32.500 -0.022 0.000 0.714 47 K HN 0.040 nan 8.250 nan 0.000 0.440 48 A N 1.920 124.719 122.820 -0.034 0.000 1.877 48 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 48 A C 2.568 180.122 177.584 -0.050 0.000 1.186 48 A CA 1.838 53.852 52.037 -0.039 0.000 0.620 48 A CB -0.949 18.028 19.000 -0.037 0.000 0.822 48 A HN 0.496 nan 8.150 nan 0.000 0.443 49 A N -0.054 122.733 122.820 -0.056 0.000 1.865 49 A HA 0.098 4.417 4.320 -0.001 0.000 0.217 49 A C 2.544 180.092 177.584 -0.060 0.000 1.191 49 A CA 2.424 54.419 52.037 -0.070 0.000 0.623 49 A CB -1.169 17.788 19.000 -0.072 0.000 0.826 49 A HN 1.141 nan 8.150 nan 0.000 0.444 50 A N -0.480 122.311 122.820 -0.048 0.000 1.933 50 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 50 A C 2.145 179.701 177.584 -0.045 0.000 1.175 50 A CA 2.085 54.097 52.037 -0.042 0.000 0.628 50 A CB -0.445 18.535 19.000 -0.034 0.000 0.814 50 A HN 0.584 nan 8.150 nan 0.000 0.444 51 K N -0.146 120.226 120.400 -0.046 0.000 2.057 51 K HA -0.137 4.183 4.320 -0.001 0.000 0.206 51 K C 2.173 178.736 176.600 -0.062 0.000 1.050 51 K CA 1.713 57.971 56.287 -0.048 0.000 0.935 51 K CB -0.282 32.193 32.500 -0.042 0.000 0.715 51 K HN 0.694 nan 8.250 nan 0.000 0.439 52 M N -0.834 118.726 119.600 -0.067 0.000 2.319 52 M HA -0.005 4.474 4.480 -0.001 0.000 0.265 52 M C 1.725 177.971 176.300 -0.090 0.000 1.068 52 M CA 1.322 56.571 55.300 -0.085 0.000 1.118 52 M CB -0.286 32.268 32.600 -0.077 0.000 1.395 52 M HN -0.004 nan 8.290 nan 0.000 0.435 53 I N 0.930 121.459 120.570 -0.070 0.000 2.202 53 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 53 I C 2.912 178.991 176.117 -0.065 0.000 1.091 53 I CA 1.612 62.878 61.300 -0.057 0.000 1.368 53 I CB -0.330 37.644 38.000 -0.043 0.000 1.058 53 I HN 0.448 nan 8.210 nan 0.000 0.410 54 M N 0.687 120.249 119.600 -0.062 0.000 2.117 54 M HA -0.156 4.323 4.480 -0.001 0.000 0.262 54 M C 2.140 178.393 176.300 -0.078 0.000 1.065 54 M CA 2.279 57.542 55.300 -0.061 0.000 1.114 54 M CB -0.456 32.114 32.600 -0.050 0.000 1.361 54 M HN 0.269 nan 8.290 nan 0.000 0.408 55 G N -0.551 108.191 108.800 -0.097 0.000 2.408 55 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.217 55 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.217 55 G C 1.480 176.267 174.900 -0.190 0.000 1.150 55 G CA 0.842 45.863 45.100 -0.132 0.000 0.776 55 G HN 0.625 nan 8.290 nan 0.000 0.542 56 A N 0.831 123.529 122.820 -0.202 0.000 1.930 56 A HA 0.039 4.359 4.320 -0.001 0.000 0.217 56 A C 2.434 179.947 177.584 -0.118 0.000 1.175 56 A CA 1.498 53.392 52.037 -0.239 0.000 0.627 56 A CB -0.344 18.568 19.000 -0.147 0.000 0.815 56 A HN 0.351 nan 8.150 nan 0.000 0.443 57 R N -0.351 120.101 120.500 -0.081 0.000 2.081 57 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 57 R C 2.063 178.331 176.300 -0.053 0.000 1.131 57 R CA 1.455 57.522 56.100 -0.055 0.000 0.960 57 R CB -0.429 29.836 30.300 -0.059 0.000 0.856 57 R HN 0.683 nan 8.270 nan 0.000 0.436 58 D N 0.680 121.041 120.400 -0.065 0.000 2.097 58 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 58 D C 1.774 178.050 176.300 -0.039 0.000 0.989 58 D CA 1.165 55.136 54.000 -0.050 0.000 0.827 58 D CB 0.202 40.970 40.800 -0.054 0.000 0.966 58 D HN 0.019 nan 8.370 nan 0.000 0.456 59 L N 0.646 121.827 121.223 -0.069 0.000 2.083 59 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 59 L C 2.661 179.557 176.870 0.043 0.000 1.083 59 L CA 0.995 55.817 54.840 -0.030 0.000 0.752 59 L CB -0.697 41.284 42.059 -0.130 0.000 0.899 59 L HN 0.248 nan 8.230 nan 0.000 0.433 60 C N -0.986 118.335 119.300 0.035 0.000 2.626 60 C HA 0.118 4.578 4.460 -0.001 0.000 0.266 60 C C 0.907 175.915 174.990 0.030 0.000 1.317 60 C CA -0.505 58.552 59.018 0.065 0.000 1.716 60 C CB -1.382 26.401 27.740 0.071 0.000 1.819 60 C HN 0.680 nan 8.230 nan 0.000 0.578 61 D N 0.348 120.754 120.400 0.010 0.000 2.737 61 D HA -0.179 4.460 4.640 -0.001 0.000 0.238 61 D C -0.233 176.059 176.300 -0.014 0.000 1.157 61 D CA 0.373 54.374 54.000 0.001 0.000 0.694 61 D CB -1.035 39.775 40.800 0.016 0.000 1.021 61 D HN 0.527 nan 8.370 nan 0.000 0.420 62 L N 0.860 122.062 121.223 -0.036 0.000 2.719 62 L HA 0.544 4.883 4.340 -0.001 0.000 0.236 62 L C 1.574 178.373 176.870 -0.119 0.000 1.285 62 L CA -0.104 54.697 54.840 -0.064 0.000 1.222 62 L CB 0.305 42.327 42.059 -0.062 0.000 1.493 62 L HN 0.319 nan 8.230 nan 0.000 0.415 63 G N -0.516 108.217 108.800 -0.111 0.000 3.119 63 G HA2 0.545 4.504 3.960 -0.001 0.000 0.206 63 G HA3 0.545 4.504 3.960 -0.001 0.000 0.206 63 G C -0.777 173.998 174.900 -0.210 0.000 1.313 63 G CA -0.661 44.324 45.100 -0.191 0.000 1.010 63 G HN 0.017 nan 8.290 nan 0.000 0.578 64 F N 1.072 121.019 119.950 -0.005 0.000 2.443 64 F HA 0.426 4.952 4.527 -0.001 0.000 0.353 64 F C 0.840 176.638 175.800 -0.003 0.000 1.101 64 F CA -0.034 57.963 58.000 -0.006 0.000 1.226 64 F CB 1.215 40.211 39.000 -0.007 0.000 1.140 64 F HN -0.195 nan 8.300 nan 0.000 0.557 65 K N 1.831 122.338 120.400 0.179 0.000 2.385 65 K HA 0.723 5.043 4.320 -0.001 0.000 0.248 65 K C -0.727 175.925 176.600 0.087 0.000 0.955 65 K CA -0.721 55.626 56.287 0.101 0.000 0.816 65 K CB 2.125 34.659 32.500 0.056 0.000 1.250 65 K HN 0.729 nan 8.250 nan 0.000 0.434 66 S N -1.487 114.247 115.700 0.057 0.000 2.672 66 S HA 0.759 5.228 4.470 -0.001 0.000 0.271 66 S C 0.378 174.994 174.600 0.027 0.000 1.171 66 S CA -0.084 58.139 58.200 0.038 0.000 0.817 66 S CB 1.369 64.586 63.200 0.029 0.000 1.150 66 S HN 0.944 nan 8.310 nan 0.000 0.478 67 G N 1.169 109.979 108.800 0.018 0.000 2.582 67 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.288 67 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.288 67 G C 0.694 175.604 174.900 0.017 0.000 1.247 67 G CA 0.222 45.331 45.100 0.015 0.000 0.972 67 G HN 1.141 nan 8.290 nan 0.000 0.557 68 I N 1.668 122.248 120.570 0.017 0.000 2.423 68 I HA -0.099 4.070 4.170 -0.001 0.000 0.254 68 I C 2.321 178.451 176.117 0.021 0.000 1.151 68 I CA 2.222 63.533 61.300 0.019 0.000 1.421 68 I CB -1.369 36.642 38.000 0.019 0.000 1.079 68 I HN 0.422 nan 8.210 nan 0.000 0.431 69 D N 0.779 121.193 120.400 0.024 0.000 2.221 69 D HA -0.133 4.506 4.640 -0.001 0.000 0.204 69 D C 2.394 178.709 176.300 0.024 0.000 0.982 69 D CA 0.832 54.847 54.000 0.026 0.000 0.857 69 D CB -0.107 40.711 40.800 0.030 0.000 0.934 69 D HN 0.336 nan 8.370 nan 0.000 0.475 70 L N -0.123 121.113 121.223 0.021 0.000 2.156 70 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 70 L C 2.376 179.252 176.870 0.011 0.000 1.095 70 L CA 0.522 55.371 54.840 0.015 0.000 0.770 70 L CB -0.244 41.822 42.059 0.012 0.000 0.914 70 L HN 0.046 nan 8.230 nan 0.000 0.439 71 L N -0.642 120.590 121.223 0.014 0.000 2.109 71 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 71 L C 2.615 179.500 176.870 0.024 0.000 1.086 71 L CA 0.693 55.542 54.840 0.016 0.000 0.760 71 L CB -0.454 41.616 42.059 0.018 0.000 0.910 71 L HN 0.156 nan 8.230 nan 0.000 0.437 72 K N 0.105 120.522 120.400 0.028 0.000 2.097 72 K HA -0.204 4.116 4.320 -0.001 0.000 0.206 72 K C 2.046 178.669 176.600 0.037 0.000 1.049 72 K CA 1.172 57.481 56.287 0.036 0.000 0.933 72 K CB -0.282 32.239 32.500 0.035 0.000 0.717 72 K HN 0.206 nan 8.250 nan 0.000 0.442 73 Q N 1.382 121.198 119.800 0.028 0.000 2.079 73 Q HA -0.143 4.197 4.340 -0.001 0.000 0.200 73 Q C 2.045 178.060 176.000 0.024 0.000 0.974 73 Q CA 1.613 57.431 55.803 0.025 0.000 0.840 73 Q CB -0.164 28.582 28.738 0.013 0.000 0.898 73 Q HN 0.060 nan 8.270 nan 0.000 0.430 74 R N -0.373 120.136 120.500 0.014 0.000 2.148 74 R HA 0.085 4.424 4.340 -0.001 0.000 0.227 74 R C 1.841 178.163 176.300 0.036 0.000 1.103 74 R CA 1.549 57.653 56.100 0.006 0.000 0.983 74 R CB -0.576 29.714 30.300 -0.018 0.000 0.874 74 R HN 0.240 nan 8.270 nan 0.000 0.451 75 S N -0.793 114.939 115.700 0.054 0.000 2.515 75 S HA -0.068 4.402 4.470 -0.001 0.000 0.231 75 S C 1.345 176.016 174.600 0.120 0.000 0.987 75 S CA 1.164 59.416 58.200 0.086 0.000 0.936 75 S CB -0.061 63.187 63.200 0.081 0.000 0.766 75 S HN 0.689 nan 8.310 nan 0.000 0.528 76 T N -0.715 113.901 114.554 0.103 0.000 3.113 76 T HA 0.146 4.495 4.350 -0.001 0.000 0.256 76 T C 0.529 175.332 174.700 0.172 0.000 1.131 76 T CA -0.010 62.167 62.100 0.128 0.000 1.074 76 T CB -0.321 68.603 68.868 0.095 0.000 0.944 76 T HN 0.023 nan 8.240 nan 0.000 0.516 77 V N 4.466 124.459 119.914 0.132 0.000 2.455 77 V HA 0.346 4.465 4.120 -0.001 0.000 0.273 77 V C 0.269 176.475 176.094 0.187 0.000 1.045 77 V CA -1.338 61.015 62.300 0.089 0.000 0.976 77 V CB -0.142 31.697 31.823 0.026 0.000 0.993 77 V HN 0.586 nan 8.190 nan 0.000 0.475 78 W N 4.330 125.691 121.300 0.101 0.000 2.576 78 W HA 0.809 5.468 4.660 -0.000 0.000 0.360 78 W C -0.938 175.657 176.519 0.127 0.000 1.109 78 W CA -1.404 56.033 57.345 0.154 0.000 1.237 78 W CB 1.174 30.713 29.460 0.131 0.000 1.369 78 W HN 0.366 nan 8.180 nan 0.000 0.609 79 K N 1.561 122.156 120.400 0.324 0.000 2.422 79 K HA 0.539 4.858 4.320 -0.001 0.000 0.251 79 K C -1.463 175.239 176.600 0.170 0.000 0.933 79 K CA -1.119 55.214 56.287 0.078 0.000 0.798 79 K CB 2.824 35.428 32.500 0.172 0.000 1.238 79 K HN 0.292 nan 8.250 nan 0.000 0.428 80 L N 1.541 122.761 121.223 -0.004 0.000 2.282 80 L HA 0.337 4.676 4.340 -0.001 0.000 0.288 80 L C -0.114 176.717 176.870 -0.066 0.000 1.033 80 L CA 0.103 54.957 54.840 0.023 0.000 0.807 80 L CB 1.720 43.824 42.059 0.075 0.000 1.209 80 L HN 0.682 nan 8.230 nan 0.000 0.423 81 S N 1.703 117.281 115.700 -0.204 0.000 2.572 81 S HA 0.170 4.639 4.470 -0.001 0.000 0.279 81 S C 1.165 175.626 174.600 -0.231 0.000 1.341 81 S CA 0.229 58.317 58.200 -0.186 0.000 1.043 81 S CB 0.585 63.502 63.200 -0.473 0.000 0.887 81 S HN 0.855 nan 8.310 nan 0.000 0.516 82 T N 0.630 115.055 114.554 -0.215 0.000 3.086 82 T HA 0.246 4.595 4.350 -0.001 0.000 0.250 82 T C 0.826 175.366 174.700 -0.267 0.000 1.074 82 T CA 0.397 62.349 62.100 -0.248 0.000 0.988 82 T CB -0.263 68.430 68.868 -0.292 0.000 0.988 82 T HN 0.797 nan 8.240 nan 0.000 0.530 83 S N -0.301 115.209 115.700 -0.318 0.000 2.765 83 S HA -0.159 4.310 4.470 -0.001 0.000 0.266 83 S C 0.331 174.840 174.600 -0.153 0.000 1.302 83 S CA 0.891 58.934 58.200 -0.261 0.000 1.274 83 S CB -1.892 61.228 63.200 -0.133 0.000 1.559 83 S HN 0.922 nan 8.310 nan 0.000 0.658 84 S N 0.523 116.122 115.700 -0.169 0.000 2.456 84 S HA 0.655 5.124 4.470 -0.001 0.000 0.316 84 S C 1.038 175.597 174.600 -0.068 0.000 1.089 84 S CA 0.118 58.256 58.200 -0.103 0.000 1.101 84 S CB 1.530 64.621 63.200 -0.181 0.000 0.995 84 S HN 0.263 nan 8.310 nan 0.000 0.468 85 S N 4.019 119.705 115.700 -0.023 0.000 2.356 85 S HA -0.104 4.366 4.470 -0.001 0.000 0.223 85 S C 1.666 176.267 174.600 0.003 0.000 1.032 85 S CA 1.275 59.468 58.200 -0.012 0.000 1.005 85 S CB -0.347 62.855 63.200 0.003 0.000 0.867 85 S HN 0.871 nan 8.310 nan 0.000 0.449 86 E N 0.384 120.602 120.200 0.031 0.000 2.072 86 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 86 E C 2.092 178.728 176.600 0.060 0.000 0.985 86 E CA 0.807 57.241 56.400 0.056 0.000 0.801 86 E CB -0.193 29.562 29.700 0.092 0.000 0.750 86 E HN 0.231 nan 8.360 nan 0.000 0.452 87 L N 1.641 122.879 121.223 0.024 0.000 2.027 87 L HA -0.162 4.177 4.340 -0.001 0.000 0.206 87 L C 1.480 178.352 176.870 0.004 0.000 1.074 87 L CA 1.893 56.730 54.840 -0.006 0.000 0.745 87 L CB -0.381 41.560 42.059 -0.197 0.000 0.898 87 L HN -0.048 nan 8.230 nan 0.000 0.433 88 D N -1.117 119.268 120.400 -0.025 0.000 2.149 88 D HA -0.190 4.449 4.640 -0.001 0.000 0.198 88 D C 2.388 178.697 176.300 0.015 0.000 0.990 88 D CA 1.415 55.415 54.000 -0.001 0.000 0.839 88 D CB -0.123 40.678 40.800 0.002 0.000 0.948 88 D HN 0.412 nan 8.370 nan 0.000 0.460 89 S N -0.484 115.226 115.700 0.017 0.000 2.355 89 S HA -0.097 4.372 4.470 -0.001 0.000 0.222 89 S C 2.076 176.705 174.600 0.048 0.000 1.031 89 S CA 0.737 58.950 58.200 0.021 0.000 0.993 89 S CB -0.232 62.980 63.200 0.020 0.000 0.859 89 S HN 0.044 nan 8.310 nan 0.000 0.453 90 V N 1.873 121.837 119.914 0.084 0.000 2.594 90 V HA -0.064 4.055 4.120 -0.001 0.000 0.253 90 V C 2.088 178.257 176.094 0.124 0.000 1.069 90 V CA 1.397 63.768 62.300 0.117 0.000 1.082 90 V CB -0.583 31.364 31.823 0.206 0.000 0.680 90 V HN 0.478 nan 8.190 nan 0.000 0.469 91 L N 0.133 121.431 121.223 0.124 0.000 2.554 91 L HA 0.225 4.564 4.340 -0.001 0.000 0.226 91 L C 1.738 178.633 176.870 0.043 0.000 1.137 91 L CA 0.871 55.756 54.840 0.075 0.000 0.863 91 L CB -0.419 41.649 42.059 0.016 0.000 0.985 91 L HN 0.534 nan 8.230 nan 0.000 0.451 92 G N -0.471 108.361 108.800 0.053 0.000 2.143 92 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.248 92 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.248 92 G C 0.749 175.686 174.900 0.062 0.000 0.991 92 G CA 0.155 45.297 45.100 0.069 0.000 0.689 92 G HN 0.604 nan 8.290 nan 0.000 0.522 93 G N -2.404 106.417 108.800 0.036 0.000 3.134 93 G HA2 0.564 4.524 3.960 -0.001 0.000 0.195 93 G HA3 0.564 4.524 3.960 -0.001 0.000 0.195 93 G C 1.290 176.263 174.900 0.121 0.000 1.054 93 G CA 1.168 46.284 45.100 0.028 0.000 0.828 93 G HN 2.633 nan 8.290 nan 0.000 0.462 94 G N -0.809 108.047 108.800 0.093 0.000 2.327 94 G HA2 0.505 4.464 3.960 -0.001 0.000 0.291 94 G HA3 0.505 4.464 3.960 -0.001 0.000 0.291 94 G C -1.123 173.739 174.900 -0.064 0.000 1.290 94 G CA -0.461 44.686 45.100 0.079 0.000 0.857 94 G HN 0.876 nan 8.290 nan 0.000 0.520 95 L N 1.262 122.419 121.223 -0.111 0.000 2.477 95 L HA 0.257 4.596 4.340 -0.001 0.000 0.272 95 L C 0.707 177.395 176.870 -0.302 0.000 1.157 95 L CA 0.029 54.738 54.840 -0.219 0.000 0.889 95 L CB 0.360 42.326 42.059 -0.154 0.000 1.158 95 L HN 0.443 nan 8.230 nan 0.000 0.473 96 E N 2.186 122.165 120.200 -0.368 0.000 2.313 96 E HA 0.172 4.522 4.350 -0.001 0.000 0.276 96 E C -0.044 176.317 176.600 -0.398 0.000 1.031 96 E CA -0.394 55.812 56.400 -0.324 0.000 0.857 96 E CB 1.194 30.804 29.700 -0.150 0.000 1.040 96 E HN 0.685 nan 8.360 nan 0.000 0.408 97 S N 2.669 118.000 115.700 -0.616 0.000 2.614 97 S HA 0.045 4.514 4.470 -0.001 0.000 0.265 97 S C 0.421 174.875 174.600 -0.244 0.000 1.303 97 S CA -0.527 57.303 58.200 -0.616 0.000 1.000 97 S CB 1.061 63.618 63.200 -1.071 0.000 0.935 97 S HN 0.723 nan 8.310 nan 0.000 0.551 98 Q N -1.062 118.662 119.800 -0.126 0.000 2.489 98 Q HA -0.149 4.191 4.340 -0.001 0.000 0.259 98 Q C -0.559 175.424 176.000 -0.029 0.000 0.934 98 Q CA 1.042 56.812 55.803 -0.054 0.000 1.131 98 Q CB -2.108 26.609 28.738 -0.034 0.000 1.472 98 Q HN 0.707 nan 8.270 nan 0.000 0.560 99 S N -1.019 114.667 115.700 -0.024 0.000 2.596 99 S HA 0.643 5.112 4.470 -0.001 0.000 0.270 99 S C -0.780 173.835 174.600 0.026 0.000 1.155 99 S CA -0.672 57.555 58.200 0.045 0.000 0.827 99 S CB 2.596 65.924 63.200 0.214 0.000 1.130 99 S HN 0.068 nan 8.310 nan 0.000 0.467 100 V N 2.180 122.124 119.914 0.049 0.000 2.370 100 V HA 0.529 4.649 4.120 -0.001 0.000 0.283 100 V C -0.326 175.808 176.094 0.067 0.000 1.023 100 V CA -0.306 62.006 62.300 0.019 0.000 0.857 100 V CB 1.471 33.281 31.823 -0.021 0.000 0.985 100 V HN 0.921 nan 8.190 nan 0.000 0.443 101 T N 4.955 119.525 114.554 0.026 0.000 2.770 101 T HA 0.358 4.707 4.350 -0.001 0.000 0.283 101 T C -0.373 174.281 174.700 -0.075 0.000 0.988 101 T CA -0.363 61.733 62.100 -0.007 0.000 0.957 101 T CB 1.175 69.988 68.868 -0.092 0.000 0.930 101 T HN 0.801 nan 8.240 nan 0.000 0.443 102 E N 3.357 123.473 120.200 -0.140 0.000 2.151 102 E HA 0.396 4.745 4.350 -0.001 0.000 0.275 102 E C -1.371 175.087 176.600 -0.237 0.000 0.936 102 E CA -0.678 55.653 56.400 -0.114 0.000 0.777 102 E CB 0.726 30.376 29.700 -0.084 0.000 1.108 102 E HN 0.440 nan 8.360 nan 0.000 0.401 103 F N 2.944 122.946 119.950 0.088 0.000 2.347 103 F HA 0.489 5.015 4.527 -0.001 0.000 0.366 103 F C 0.357 176.233 175.800 0.127 0.000 1.107 103 F CA -0.461 57.604 58.000 0.109 0.000 1.058 103 F CB 1.753 40.762 39.000 0.015 0.000 1.236 103 F HN 0.485 nan 8.300 nan 0.000 0.456 104 A N 2.456 125.449 122.820 0.288 0.000 2.311 104 A HA 0.998 5.317 4.320 -0.001 0.000 0.334 104 A C -0.024 177.789 177.584 0.381 0.000 1.139 104 A CA -0.266 51.942 52.037 0.284 0.000 0.830 104 A CB 1.375 20.507 19.000 0.219 0.000 1.234 104 A HN 1.020 nan 8.150 nan 0.000 0.483 105 G N -1.244 107.749 108.800 0.320 0.000 2.340 105 G HA2 0.527 4.487 3.960 -0.001 0.000 0.300 105 G HA3 0.527 4.487 3.960 -0.001 0.000 0.300 105 G C -0.811 174.180 174.900 0.151 0.000 1.488 105 G CA 0.020 45.274 45.100 0.257 0.000 0.878 105 G HN 1.688 nan 8.290 nan 0.000 0.618 106 V N 0.834 120.785 119.914 0.061 0.000 3.432 106 V HA 0.513 4.632 4.120 -0.001 0.000 0.304 106 V C 1.112 177.180 176.094 -0.044 0.000 1.107 106 V CA 0.092 62.400 62.300 0.014 0.000 1.153 106 V CB 0.325 32.086 31.823 -0.104 0.000 1.072 106 V HN 1.395 nan 8.190 nan 0.000 0.485 107 F N 3.166 123.154 119.950 0.063 0.000 2.626 107 F HA 0.478 5.004 4.527 -0.001 0.000 0.354 107 F C 1.265 177.094 175.800 0.048 0.000 1.168 107 F CA -0.133 57.902 58.000 0.058 0.000 1.368 107 F CB -0.557 38.470 39.000 0.045 0.000 1.092 107 F HN 1.072 nan 8.300 nan 0.000 0.612 108 G N 1.454 110.267 108.800 0.021 0.000 2.180 108 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.263 108 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.263 108 G C 1.027 175.838 174.900 -0.148 0.000 0.989 108 G CA 0.947 46.008 45.100 -0.065 0.000 0.692 108 G HN 1.450 nan 8.290 nan 0.000 0.526 109 S N -1.271 114.354 115.700 -0.125 0.000 2.461 109 S HA 0.385 4.854 4.470 -0.001 0.000 0.228 109 S C 2.080 176.689 174.600 0.016 0.000 1.005 109 S CA 1.352 59.509 58.200 -0.072 0.000 0.942 109 S CB 0.205 63.395 63.200 -0.017 0.000 0.776 109 S HN 2.306 nan 8.310 nan 0.000 0.514 110 G N 1.053 109.877 108.800 0.039 0.000 2.159 110 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.170 110 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.170 110 G C 0.661 175.585 174.900 0.040 0.000 1.007 110 G CA 0.133 45.271 45.100 0.063 0.000 0.672 110 G HN 0.446 nan 8.290 nan 0.000 0.507 111 K N -0.099 120.338 120.400 0.062 0.000 2.009 111 K HA -0.081 4.238 4.320 -0.001 0.000 0.210 111 K C 2.486 179.116 176.600 0.050 0.000 1.049 111 K CA 1.947 58.264 56.287 0.051 0.000 0.929 111 K CB -0.367 32.212 32.500 0.133 0.000 0.714 111 K HN 0.277 nan 8.250 nan 0.000 0.440 112 T N 1.556 116.182 114.554 0.119 0.000 2.833 112 T HA -0.112 4.237 4.350 -0.001 0.000 0.269 112 T C 1.835 176.684 174.700 0.248 0.000 1.054 112 T CA 0.996 63.230 62.100 0.224 0.000 1.135 112 T CB -0.070 68.938 68.868 0.233 0.000 0.869 112 T HN 0.181 nan 8.240 nan 0.000 0.466 113 Q N 0.696 120.549 119.800 0.088 0.000 2.084 113 Q HA 0.039 4.378 4.340 -0.001 0.000 0.202 113 Q C 2.417 178.437 176.000 0.033 0.000 0.978 113 Q CA 1.163 56.989 55.803 0.038 0.000 0.844 113 Q CB -0.588 28.153 28.738 0.006 0.000 0.898 113 Q HN 0.546 nan 8.270 nan 0.000 0.426 114 I N 0.295 120.814 120.570 -0.085 0.000 2.286 114 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 114 I C 2.172 178.211 176.117 -0.130 0.000 1.115 114 I CA 0.788 61.941 61.300 -0.245 0.000 1.392 114 I CB -0.261 37.368 38.000 -0.618 0.000 1.065 114 I HN 0.181 nan 8.210 nan 0.000 0.418 115 M N -0.304 119.281 119.600 -0.025 0.000 2.086 115 M HA -0.191 4.288 4.480 -0.001 0.000 0.261 115 M C 2.359 178.744 176.300 0.140 0.000 1.067 115 M CA 1.838 57.134 55.300 -0.007 0.000 1.116 115 M CB -1.656 30.898 32.600 -0.077 0.000 1.348 115 M HN 0.329 nan 8.290 nan 0.000 0.407 116 H N -0.752 118.434 119.070 0.193 0.000 2.353 116 H HA -0.151 4.404 4.556 -0.001 0.000 0.300 116 H C 2.180 177.568 175.328 0.099 0.000 1.090 116 H CA 1.770 57.933 56.048 0.192 0.000 1.327 116 H CB -0.049 29.754 29.762 0.068 0.000 1.383 116 H HN 0.343 nan 8.280 nan 0.000 0.508 117 Q N 0.953 120.848 119.800 0.159 0.000 2.124 117 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 117 Q C 2.356 178.395 176.000 0.065 0.000 0.977 117 Q CA 1.592 57.442 55.803 0.078 0.000 0.850 117 Q CB 0.002 28.737 28.738 -0.005 0.000 0.901 117 Q HN 0.175 nan 8.270 nan 0.000 0.429 118 S N -1.035 114.686 115.700 0.036 0.000 2.383 118 S HA -0.142 4.327 4.470 -0.001 0.000 0.227 118 S C 2.011 176.663 174.600 0.088 0.000 1.026 118 S CA 1.065 59.285 58.200 0.034 0.000 0.981 118 S CB -0.511 62.684 63.200 -0.009 0.000 0.818 118 S HN 0.545 nan 8.310 nan 0.000 0.472 119 C N 0.989 120.357 119.300 0.113 0.000 2.425 119 C HA 0.021 4.480 4.460 -0.001 0.000 0.277 119 C C 2.639 177.697 174.990 0.113 0.000 1.280 119 C CA 0.295 59.392 59.018 0.132 0.000 1.744 119 C CB -1.246 26.609 27.740 0.192 0.000 1.989 119 C HN 0.398 nan 8.230 nan 0.000 0.491 120 V N 1.730 121.715 119.914 0.118 0.000 2.323 120 V HA -0.154 3.965 4.120 -0.001 0.000 0.244 120 V C 2.135 178.297 176.094 0.114 0.000 1.041 120 V CA 1.995 64.357 62.300 0.103 0.000 1.025 120 V CB -0.688 31.201 31.823 0.109 0.000 0.656 120 V HN 0.477 nan 8.190 nan 0.000 0.451 121 N N 0.177 118.977 118.700 0.167 0.000 2.223 121 N HA -0.117 4.623 4.740 -0.001 0.000 0.185 121 N C 1.720 177.350 175.510 0.198 0.000 1.016 121 N CA 0.950 54.173 53.050 0.288 0.000 0.863 121 N CB -0.484 38.180 38.487 0.294 0.000 0.983 121 N HN 0.357 nan 8.380 nan 0.000 0.429 122 L N 0.586 121.890 121.223 0.134 0.000 2.187 122 L HA -0.151 4.189 4.340 -0.001 0.000 0.213 122 L C 1.027 177.916 176.870 0.033 0.000 1.100 122 L CA 1.286 56.187 54.840 0.101 0.000 0.765 122 L CB -0.053 42.068 42.059 0.104 0.000 0.904 122 L HN 0.204 nan 8.230 nan 0.000 0.437 123 Q N -0.541 119.270 119.800 0.019 0.000 2.365 123 Q HA 0.050 4.389 4.340 -0.001 0.000 0.203 123 Q C 0.077 176.031 176.000 -0.077 0.000 0.929 123 Q CA 0.160 55.946 55.803 -0.028 0.000 0.948 123 Q CB -0.368 28.356 28.738 -0.023 0.000 1.043 123 Q HN 0.309 nan 8.270 nan 0.000 0.505 124 N N 1.080 119.714 118.700 -0.109 0.000 2.558 124 N HA 0.178 4.918 4.740 -0.001 0.000 0.242 124 N C -2.189 173.209 175.510 -0.187 0.000 0.979 124 N CA -2.140 50.755 53.050 -0.259 0.000 0.931 124 N CB 1.652 39.754 38.487 -0.642 0.000 1.122 124 N HN -0.225 nan 8.380 nan 0.000 0.508 125 P HA -0.166 nan 4.420 nan 0.000 0.218 125 P C 0.367 177.649 177.300 -0.029 0.000 1.152 125 P CA 1.437 64.501 63.100 -0.061 0.000 0.857 125 P CB 0.350 32.021 31.700 -0.048 0.000 0.787 126 E N -2.098 118.059 120.200 -0.071 0.000 2.478 126 E HA -0.049 4.301 4.350 -0.001 0.000 0.198 126 E C 1.309 178.021 176.600 0.186 0.000 1.046 126 E CA 0.350 56.773 56.400 0.038 0.000 0.870 126 E CB -0.402 29.308 29.700 0.018 0.000 0.818 126 E HN 0.432 nan 8.360 nan 0.000 0.527 127 F N 0.167 120.014 119.950 -0.172 0.000 2.727 127 F HA 0.103 4.630 4.527 -0.001 0.000 0.302 127 F C 0.249 175.637 175.800 -0.687 0.000 1.097 127 F CA -0.574 57.188 58.000 -0.397 0.000 1.330 127 F CB 0.642 39.535 39.000 -0.179 0.000 1.084 127 F HN -0.081 nan 8.300 nan 0.000 0.578 128 L N 0.966 122.056 121.223 -0.222 0.000 2.262 128 L HA 0.268 4.607 4.340 -0.001 0.000 0.288 128 L C -0.777 176.100 176.870 0.012 0.000 1.035 128 L CA -0.234 54.577 54.840 -0.048 0.000 0.820 128 L CB 0.323 42.407 42.059 0.041 0.000 1.204 128 L HN -0.161 nan 8.230 nan 0.000 0.424 129 F N 4.664 124.834 119.950 0.367 0.000 2.405 129 F HA 0.617 5.143 4.527 -0.001 0.000 0.355 129 F C 0.067 176.072 175.800 0.342 0.000 1.121 129 F CA -1.009 57.120 58.000 0.216 0.000 1.112 129 F CB 0.401 39.486 39.000 0.141 0.000 1.126 129 F HN 0.412 nan 8.300 nan 0.000 0.481 130 Y N -0.883 119.611 120.300 0.324 0.000 2.689 130 Y HA 0.491 5.040 4.550 -0.002 0.000 0.333 130 Y C -1.558 174.441 175.900 0.165 0.000 1.208 130 Y CA -1.804 56.445 58.100 0.248 0.000 1.055 130 Y CB 0.949 39.543 38.460 0.223 0.000 1.304 130 Y HN 0.395 nan 8.280 nan 0.000 0.455 131 D N 1.665 122.270 120.400 0.342 0.000 2.347 131 D HA 0.164 4.804 4.640 -0.001 0.000 0.235 131 D C 0.313 176.794 176.300 0.301 0.000 1.149 131 D CA 0.042 54.166 54.000 0.207 0.000 0.850 131 D CB 1.168 42.066 40.800 0.164 0.000 1.061 131 D HN 0.820 nan 8.370 nan 0.000 0.487 132 E N 2.199 122.530 120.200 0.219 0.000 2.267 132 E HA -0.174 4.175 4.350 -0.001 0.000 0.197 132 E C 1.011 177.712 176.600 0.168 0.000 0.998 132 E CA 0.747 57.304 56.400 0.262 0.000 0.830 132 E CB 0.401 30.189 29.700 0.147 0.000 0.751 132 E HN 0.531 nan 8.360 nan 0.000 0.491 133 E N -0.150 120.125 120.200 0.125 0.000 2.274 133 E HA -0.071 4.278 4.350 -0.001 0.000 0.194 133 E C 1.544 178.197 176.600 0.089 0.000 0.996 133 E CA 0.830 57.284 56.400 0.089 0.000 0.840 133 E CB 0.250 29.992 29.700 0.070 0.000 0.772 133 E HN 0.264 nan 8.360 nan 0.000 0.491 134 A N 0.202 123.092 122.820 0.116 0.000 2.192 134 A HA 0.221 4.541 4.320 -0.001 0.000 0.208 134 A C 0.696 178.337 177.584 0.095 0.000 1.220 134 A CA -0.052 52.045 52.037 0.101 0.000 0.900 134 A CB 0.995 20.060 19.000 0.108 0.000 0.937 134 A HN 0.007 nan 8.150 nan 0.000 0.487 135 V N 2.013 122.000 119.914 0.121 0.000 2.482 135 V HA 0.401 4.520 4.120 -0.001 0.000 0.295 135 V C 0.099 176.164 176.094 -0.048 0.000 1.026 135 V CA -0.484 61.817 62.300 0.003 0.000 0.856 135 V CB 1.356 33.145 31.823 -0.057 0.000 1.001 135 V HN 0.472 nan 8.190 nan 0.000 0.424 136 S N 3.973 119.620 115.700 -0.089 0.000 2.603 136 S HA 0.349 4.819 4.470 -0.001 0.000 0.268 136 S C 0.899 175.400 174.600 -0.164 0.000 1.317 136 S CA -0.583 57.582 58.200 -0.059 0.000 1.012 136 S CB 1.206 64.381 63.200 -0.041 0.000 0.926 136 S HN 0.668 nan 8.310 nan 0.000 0.539 137 K N 1.481 121.853 120.400 -0.046 0.000 2.152 137 K HA -0.071 4.248 4.320 -0.001 0.000 0.206 137 K C 2.218 178.743 176.600 -0.126 0.000 1.048 137 K CA 1.304 57.558 56.287 -0.054 0.000 0.933 137 K CB -0.825 31.697 32.500 0.038 0.000 0.721 137 K HN 0.839 nan 8.250 nan 0.000 0.447 138 G N 1.302 110.042 108.800 -0.099 0.000 2.432 138 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.219 138 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.219 138 G C 1.318 176.134 174.900 -0.140 0.000 1.135 138 G CA 0.643 45.684 45.100 -0.099 0.000 0.767 138 G HN 0.394 nan 8.290 nan 0.000 0.550 139 E N 0.276 120.368 120.200 -0.180 0.000 2.153 139 E HA -0.093 4.257 4.350 -0.001 0.000 0.194 139 E C 2.202 178.628 176.600 -0.291 0.000 0.988 139 E CA 1.325 57.604 56.400 -0.201 0.000 0.811 139 E CB 0.005 29.586 29.700 -0.198 0.000 0.746 139 E HN 0.403 nan 8.360 nan 0.000 0.466 140 V N -2.073 117.601 119.914 -0.400 0.000 3.376 140 V HA 0.507 4.627 4.120 -0.001 0.000 0.313 140 V C 0.477 176.390 176.094 -0.302 0.000 1.393 140 V CA -0.068 61.942 62.300 -0.484 0.000 1.125 140 V CB 0.026 31.399 31.823 -0.749 0.000 1.037 140 V HN 0.217 nan 8.190 nan 0.000 0.440 141 A N 0.233 122.930 122.820 -0.205 0.000 2.388 141 A HA 0.535 4.854 4.320 -0.001 0.000 0.257 141 A C 0.775 178.292 177.584 -0.111 0.000 1.095 141 A CA 0.061 52.019 52.037 -0.133 0.000 0.791 141 A CB 0.072 19.013 19.000 -0.098 0.000 1.029 141 A HN 0.700 nan 8.150 nan 0.000 0.489 142 Q N -0.521 119.227 119.800 -0.087 0.000 2.451 142 Q HA -0.134 4.205 4.340 -0.001 0.000 0.305 142 Q C -2.185 173.777 176.000 -0.063 0.000 1.345 142 Q CA 0.601 56.364 55.803 -0.066 0.000 0.854 142 Q CB -1.707 27.000 28.738 -0.051 0.000 1.162 142 Q HN 0.742 nan 8.270 nan 0.000 0.440 143 P HA 0.098 nan 4.420 nan 0.000 0.271 143 P C -0.375 176.919 177.300 -0.010 0.000 1.218 143 P CA 0.411 63.471 63.100 -0.066 0.000 0.780 143 P CB 0.904 32.534 31.700 -0.116 0.000 0.901 144 K N 0.987 121.410 120.400 0.037 0.000 2.435 144 K HA 0.751 5.070 4.320 -0.001 0.000 0.251 144 K C -0.720 175.956 176.600 0.126 0.000 0.954 144 K CA -0.917 55.421 56.287 0.084 0.000 0.820 144 K CB 2.616 35.223 32.500 0.179 0.000 1.292 144 K HN 0.494 nan 8.250 nan 0.000 0.436 145 A N 1.201 124.101 122.820 0.133 0.000 2.354 145 A HA 0.733 5.052 4.320 -0.001 0.000 0.321 145 A C -1.093 176.611 177.584 0.199 0.000 1.125 145 A CA -0.671 51.453 52.037 0.145 0.000 0.799 145 A CB 1.344 20.415 19.000 0.118 0.000 1.293 145 A HN 0.349 nan 8.150 nan 0.000 0.452 146 V N 1.233 121.239 119.914 0.153 0.000 2.483 146 V HA 0.307 4.427 4.120 -0.001 0.000 0.297 146 V C -1.375 174.779 176.094 0.099 0.000 1.027 146 V CA -0.238 62.145 62.300 0.138 0.000 0.855 146 V CB 1.248 33.119 31.823 0.080 0.000 0.995 146 V HN 0.800 nan 8.190 nan 0.000 0.424 147 Y N 5.522 125.774 120.300 -0.081 0.000 2.464 147 Y HA 0.571 5.120 4.550 -0.001 0.000 0.326 147 Y C 0.068 175.880 175.900 -0.147 0.000 0.969 147 Y CA -0.723 57.309 58.100 -0.114 0.000 1.270 147 Y CB 1.137 39.471 38.460 -0.210 0.000 1.103 147 Y HN 0.558 nan 8.280 nan 0.000 0.491 148 I N 5.542 126.176 120.570 0.106 0.000 2.294 148 I HA 0.058 4.228 4.170 -0.001 0.000 0.295 148 I C -0.383 175.848 176.117 0.189 0.000 1.098 148 I CA -0.071 61.282 61.300 0.087 0.000 1.277 148 I CB 0.272 38.346 38.000 0.123 0.000 1.434 148 I HN 0.577 nan 8.210 nan 0.000 0.498 149 D N 4.627 125.141 120.400 0.190 0.000 2.365 149 D HA 0.092 4.731 4.640 -0.001 0.000 0.237 149 D C 0.824 177.177 176.300 0.088 0.000 1.190 149 D CA 0.129 54.261 54.000 0.220 0.000 0.867 149 D CB 1.214 42.085 40.800 0.118 0.000 1.050 149 D HN 0.362 nan 8.370 nan 0.000 0.491 150 T N 2.604 117.230 114.554 0.120 0.000 3.044 150 T HA 0.052 4.401 4.350 -0.001 0.000 0.250 150 T C 1.047 175.777 174.700 0.051 0.000 1.081 150 T CA 0.478 62.620 62.100 0.070 0.000 1.040 150 T CB 0.260 69.196 68.868 0.114 0.000 0.962 150 T HN 0.411 nan 8.240 nan 0.000 0.506 151 E N -0.353 119.900 120.200 0.088 0.000 2.526 151 E HA 0.303 4.652 4.350 -0.001 0.000 0.208 151 E C 1.109 177.752 176.600 0.071 0.000 0.997 151 E CA 0.052 56.504 56.400 0.086 0.000 0.961 151 E CB 0.747 30.521 29.700 0.123 0.000 1.030 151 E HN 0.367 nan 8.360 nan 0.000 0.483 152 G N 2.126 110.956 108.800 0.050 0.000 2.179 152 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.257 152 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.257 152 G C 0.833 175.788 174.900 0.091 0.000 1.010 152 G CA 0.921 46.048 45.100 0.046 0.000 0.736 152 G HN 0.358 nan 8.290 nan 0.000 0.513 153 T N -2.377 112.259 114.554 0.136 0.000 3.186 153 T HA 0.498 4.848 4.350 -0.001 0.000 0.257 153 T C 0.603 175.407 174.700 0.174 0.000 1.029 153 T CA -0.186 61.996 62.100 0.136 0.000 0.916 153 T CB 0.171 69.127 68.868 0.147 0.000 1.041 153 T HN 0.698 nan 8.240 nan 0.000 0.562 154 F N 3.365 123.316 119.950 0.003 0.000 2.495 154 F HA 0.489 5.015 4.527 -0.001 0.000 0.365 154 F C 0.195 176.012 175.800 0.028 0.000 1.090 154 F CA -0.921 57.013 58.000 -0.111 0.000 1.235 154 F CB 0.495 39.232 39.000 -0.438 0.000 1.119 154 F HN -0.088 nan 8.300 nan 0.000 0.562 155 R N 7.345 127.463 120.500 -0.637 0.000 2.468 155 R HA 0.220 4.560 4.340 -0.001 0.000 0.302 155 R C -2.259 173.669 176.300 -0.620 0.000 1.041 155 R CA -1.729 54.080 56.100 -0.485 0.000 0.899 155 R CB 1.281 31.385 30.300 -0.327 0.000 1.167 155 R HN 0.381 nan 8.270 nan 0.000 0.483 156 P HA -0.152 nan 4.420 nan 0.000 0.218 156 P C 0.542 177.758 177.300 -0.141 0.000 1.148 156 P CA 1.215 64.193 63.100 -0.204 0.000 0.822 156 P CB 0.550 32.250 31.700 -0.001 0.000 0.784 157 E N -0.782 119.339 120.200 -0.132 0.000 2.085 157 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 157 E C 2.142 178.682 176.600 -0.100 0.000 0.994 157 E CA 1.089 57.433 56.400 -0.093 0.000 0.801 157 E CB -0.547 29.103 29.700 -0.083 0.000 0.743 157 E HN 0.016 nan 8.360 nan 0.000 0.453 158 R N 0.557 120.961 120.500 -0.161 0.000 2.092 158 R HA -0.028 4.311 4.340 -0.001 0.000 0.231 158 R C 1.891 178.152 176.300 -0.066 0.000 1.119 158 R CA 0.948 56.956 56.100 -0.154 0.000 0.970 158 R CB -0.409 29.689 30.300 -0.336 0.000 0.864 158 R HN 0.146 nan 8.270 nan 0.000 0.440 159 I N 0.297 120.837 120.570 -0.050 0.000 2.142 159 I HA -0.264 3.905 4.170 -0.001 0.000 0.240 159 I C 1.986 178.109 176.117 0.011 0.000 1.078 159 I CA 1.360 62.674 61.300 0.023 0.000 1.343 159 I CB -0.865 37.151 38.000 0.026 0.000 1.046 159 I HN 0.195 nan 8.210 nan 0.000 0.405 160 M N -0.070 119.521 119.600 -0.015 0.000 2.080 160 M HA -0.248 4.231 4.480 -0.001 0.000 0.260 160 M C 2.260 178.548 176.300 -0.021 0.000 1.068 160 M CA 1.649 56.937 55.300 -0.019 0.000 1.109 160 M CB -1.416 31.166 32.600 -0.030 0.000 1.342 160 M HN 0.367 nan 8.290 nan 0.000 0.405 161 Q N 0.069 119.863 119.800 -0.010 0.000 2.050 161 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 161 Q C 2.095 178.149 176.000 0.089 0.000 0.980 161 Q CA 1.520 57.337 55.803 0.023 0.000 0.840 161 Q CB 0.002 28.769 28.738 0.048 0.000 0.898 161 Q HN 0.466 nan 8.270 nan 0.000 0.424 162 M N -0.139 119.512 119.600 0.084 0.000 2.117 162 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 162 M C 2.315 178.673 176.300 0.096 0.000 1.065 162 M CA 1.484 56.852 55.300 0.114 0.000 1.114 162 M CB -0.282 32.371 32.600 0.089 0.000 1.361 162 M HN 0.358 nan 8.290 nan 0.000 0.408 163 A N 0.098 122.947 122.820 0.049 0.000 1.877 163 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 163 A C 1.933 179.512 177.584 -0.008 0.000 1.186 163 A CA 2.148 54.198 52.037 0.023 0.000 0.620 163 A CB -0.731 18.272 19.000 0.004 0.000 0.822 163 A HN 0.453 nan 8.150 nan 0.000 0.443 164 E N -0.096 120.071 120.200 -0.055 0.000 2.049 164 E HA -0.235 4.114 4.350 -0.001 0.000 0.198 164 E C 1.853 178.360 176.600 -0.155 0.000 1.007 164 E CA 1.890 58.205 56.400 -0.142 0.000 0.809 164 E CB -0.471 29.079 29.700 -0.249 0.000 0.749 164 E HN 0.714 nan 8.360 nan 0.000 0.450 165 H N -0.963 118.113 119.070 0.011 0.000 2.521 165 H HA 0.086 4.641 4.556 -0.001 0.000 0.286 165 H C 1.441 176.788 175.328 0.031 0.000 1.034 165 H CA 1.161 57.221 56.048 0.020 0.000 1.278 165 H CB 0.001 29.776 29.762 0.023 0.000 1.386 165 H HN 0.310 nan 8.280 nan 0.000 0.567 166 A N -0.179 122.714 122.820 0.122 0.000 2.251 166 A HA 0.318 4.637 4.320 -0.001 0.000 0.209 166 A C 1.987 179.579 177.584 0.014 0.000 1.187 166 A CA 0.828 52.921 52.037 0.093 0.000 0.823 166 A CB -0.055 19.007 19.000 0.102 0.000 0.846 166 A HN 0.439 nan 8.150 nan 0.000 0.486 167 G N -0.832 107.967 108.800 -0.002 0.000 2.143 167 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.249 167 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.249 167 G C 0.127 174.996 174.900 -0.052 0.000 0.981 167 G CA 0.443 45.525 45.100 -0.031 0.000 0.665 167 G HN 0.470 nan 8.290 nan 0.000 0.528 168 I N 0.147 120.687 120.570 -0.049 0.000 2.664 168 I HA 0.393 4.562 4.170 -0.001 0.000 0.308 168 I C 0.240 176.331 176.117 -0.045 0.000 0.984 168 I CA -0.836 60.430 61.300 -0.056 0.000 1.213 168 I CB 1.287 39.255 38.000 -0.054 0.000 1.379 168 I HN 0.086 nan 8.210 nan 0.000 0.501 169 D N 2.454 122.828 120.400 -0.044 0.000 2.325 169 D HA 0.208 4.847 4.640 -0.001 0.000 0.251 169 D C 1.113 177.394 176.300 -0.031 0.000 1.196 169 D CA 0.006 53.983 54.000 -0.039 0.000 0.866 169 D CB 1.582 42.359 40.800 -0.039 0.000 1.101 169 D HN 0.626 nan 8.370 nan 0.000 0.476 170 G N 3.072 111.854 108.800 -0.029 0.000 2.446 170 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.217 170 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.217 170 G C 1.315 176.206 174.900 -0.016 0.000 1.168 170 G CA 0.817 45.906 45.100 -0.019 0.000 0.771 170 G HN 0.542 nan 8.290 nan 0.000 0.551 171 Q N 0.268 120.054 119.800 -0.023 0.000 2.181 171 Q HA -0.067 4.273 4.340 -0.001 0.000 0.205 171 Q C 2.566 178.545 176.000 -0.034 0.000 0.980 171 Q CA 2.038 57.826 55.803 -0.026 0.000 0.862 171 Q CB -0.777 27.944 28.738 -0.028 0.000 0.905 171 Q HN 0.418 nan 8.270 nan 0.000 0.429 172 T N -0.655 113.878 114.554 -0.036 0.000 2.821 172 T HA -0.085 4.265 4.350 -0.001 0.000 0.267 172 T C 1.703 176.377 174.700 -0.044 0.000 1.046 172 T CA 1.269 63.343 62.100 -0.044 0.000 1.139 172 T CB -0.208 68.635 68.868 -0.042 0.000 0.871 172 T HN 0.110 nan 8.240 nan 0.000 0.454 173 V N 1.556 121.455 119.914 -0.025 0.000 2.307 173 V HA -0.091 4.029 4.120 -0.001 0.000 0.245 173 V C 2.483 178.566 176.094 -0.018 0.000 1.045 173 V CA 1.395 63.691 62.300 -0.008 0.000 1.024 173 V CB -0.689 31.148 31.823 0.024 0.000 0.651 173 V HN 0.440 nan 8.190 nan 0.000 0.449 174 L N -0.089 121.127 121.223 -0.011 0.000 2.083 174 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 174 L C 2.302 179.106 176.870 -0.111 0.000 1.083 174 L CA 1.529 56.356 54.840 -0.021 0.000 0.752 174 L CB -0.774 41.287 42.059 0.003 0.000 0.899 174 L HN 0.345 nan 8.230 nan 0.000 0.433 175 D N 0.052 120.386 120.400 -0.111 0.000 2.264 175 D HA -0.121 4.518 4.640 -0.001 0.000 0.208 175 D C 1.011 177.164 176.300 -0.245 0.000 0.966 175 D CA 1.068 54.973 54.000 -0.159 0.000 0.864 175 D CB -0.228 40.508 40.800 -0.107 0.000 0.933 175 D HN 0.407 nan 8.370 nan 0.000 0.499 176 N N -1.030 117.547 118.700 -0.206 0.000 2.275 176 N HA 0.096 4.836 4.740 -0.001 0.000 0.236 176 N C -0.979 174.393 175.510 -0.231 0.000 1.154 176 N CA 0.028 52.945 53.050 -0.222 0.000 0.866 176 N CB 1.162 39.587 38.487 -0.103 0.000 1.093 176 N HN -0.189 nan 8.380 nan 0.000 0.515 177 T N 0.385 114.756 114.554 -0.306 0.000 2.840 177 T HA 0.373 4.723 4.350 -0.001 0.000 0.287 177 T C -0.837 173.646 174.700 -0.361 0.000 0.991 177 T CA -0.460 61.519 62.100 -0.201 0.000 0.964 177 T CB 0.691 69.524 68.868 -0.058 0.000 0.954 177 T HN -0.057 nan 8.240 nan 0.000 0.438 178 F N 2.214 122.100 119.950 -0.106 0.000 2.410 178 F HA 0.569 5.095 4.527 -0.001 0.000 0.349 178 F C 0.263 175.918 175.800 -0.241 0.000 1.117 178 F CA -0.829 57.077 58.000 -0.157 0.000 1.104 178 F CB 1.154 40.083 39.000 -0.118 0.000 1.122 178 F HN 0.171 nan 8.300 nan 0.000 0.483 179 V N 2.970 122.762 119.914 -0.204 0.000 2.495 179 V HA 0.790 4.909 4.120 -0.001 0.000 0.298 179 V C -0.392 175.496 176.094 -0.342 0.000 1.031 179 V CA -0.897 61.167 62.300 -0.394 0.000 0.871 179 V CB 1.588 32.908 31.823 -0.839 0.000 0.988 179 V HN 0.853 nan 8.190 nan 0.000 0.432 180 A N 4.211 126.785 122.820 -0.410 0.000 2.332 180 A HA 0.780 5.099 4.320 -0.001 0.000 0.300 180 A C -0.419 176.867 177.584 -0.496 0.000 1.153 180 A CA -0.771 50.825 52.037 -0.735 0.000 0.764 180 A CB 0.922 19.013 19.000 -1.515 0.000 1.174 180 A HN 0.749 nan 8.150 nan 0.000 0.467 181 R N 2.463 122.790 120.500 -0.287 0.000 2.242 181 R HA 0.566 4.905 4.340 -0.001 0.000 0.334 181 R C -0.126 176.154 176.300 -0.033 0.000 1.071 181 R CA 0.369 56.360 56.100 -0.181 0.000 0.922 181 R CB 0.231 30.407 30.300 -0.206 0.000 1.023 181 R HN 0.815 nan 8.270 nan 0.000 0.458 182 A N 4.760 127.586 122.820 0.011 0.000 2.292 182 A HA 0.354 4.673 4.320 -0.001 0.000 0.319 182 A C -0.699 176.807 177.584 -0.129 0.000 1.206 182 A CA -0.571 51.557 52.037 0.152 0.000 0.835 182 A CB 0.350 19.500 19.000 0.249 0.000 1.164 182 A HN 0.904 nan 8.150 nan 0.000 0.505 183 Y N 1.588 121.942 120.300 0.089 0.000 2.462 183 Y HA 0.124 4.674 4.550 -0.001 0.000 0.261 183 Y C 1.094 176.988 175.900 -0.010 0.000 1.146 183 Y CA 0.599 58.723 58.100 0.040 0.000 1.283 183 Y CB 0.263 38.740 38.460 0.030 0.000 1.090 183 Y HN 0.870 nan 8.280 nan 0.000 0.526 184 N N -2.501 116.239 118.700 0.067 0.000 3.179 184 N HA 0.071 4.810 4.740 -0.001 0.000 0.250 184 N C 0.344 175.759 175.510 -0.159 0.000 1.507 184 N CA 0.159 53.179 53.050 -0.050 0.000 0.883 184 N CB 1.026 39.481 38.487 -0.053 0.000 1.435 184 N HN -0.090 nan 8.380 nan 0.000 0.532 185 S N -0.555 114.953 115.700 -0.320 0.000 2.399 185 S HA -0.157 4.313 4.470 -0.001 0.000 0.231 185 S C 0.812 175.203 174.600 -0.348 0.000 1.022 185 S CA 1.340 59.194 58.200 -0.576 0.000 0.983 185 S CB -0.440 62.077 63.200 -1.139 0.000 0.803 185 S HN 0.526 nan 8.310 nan 0.000 0.480 186 D N 1.810 122.082 120.400 -0.214 0.000 2.097 186 D HA -0.031 4.608 4.640 -0.001 0.000 0.195 186 D C 2.051 178.244 176.300 -0.178 0.000 0.989 186 D CA 1.410 55.322 54.000 -0.147 0.000 0.827 186 D CB -0.333 40.404 40.800 -0.104 0.000 0.966 186 D HN 0.466 nan 8.370 nan 0.000 0.456 187 M N 0.435 119.920 119.600 -0.191 0.000 2.132 187 M HA -0.162 4.317 4.480 -0.001 0.000 0.263 187 M C 2.387 178.525 176.300 -0.269 0.000 1.065 187 M CA 1.123 56.222 55.300 -0.335 0.000 1.122 187 M CB -0.288 32.191 32.600 -0.202 0.000 1.365 187 M HN -0.023 nan 8.290 nan 0.000 0.411 188 Q N 0.875 120.630 119.800 -0.075 0.000 2.030 188 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 188 Q C 2.010 178.011 176.000 0.002 0.000 0.986 188 Q CA 1.850 57.679 55.803 0.043 0.000 0.843 188 Q CB -0.063 28.638 28.738 -0.061 0.000 0.904 188 Q HN 0.512 nan 8.270 nan 0.000 0.420 189 M N -0.166 119.345 119.600 -0.149 0.000 2.132 189 M HA -0.161 4.318 4.480 -0.001 0.000 0.263 189 M C 2.187 178.517 176.300 0.050 0.000 1.065 189 M CA 0.836 56.103 55.300 -0.055 0.000 1.122 189 M CB -0.198 32.377 32.600 -0.042 0.000 1.365 189 M HN 0.296 nan 8.290 nan 0.000 0.411 190 L N 0.058 121.246 121.223 -0.059 0.000 2.017 190 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 190 L C 2.017 178.891 176.870 0.007 0.000 1.073 190 L CA 1.917 56.709 54.840 -0.079 0.000 0.745 190 L CB -0.775 41.153 42.059 -0.219 0.000 0.894 190 L HN 0.165 nan 8.230 nan 0.000 0.432 191 F N -0.411 119.564 119.950 0.043 0.000 2.091 191 F HA -0.315 4.211 4.527 -0.001 0.000 0.299 191 F C 2.496 178.333 175.800 0.062 0.000 1.103 191 F CA 0.971 58.996 58.000 0.042 0.000 1.228 191 F CB -0.618 38.408 39.000 0.044 0.000 0.984 191 F HN 0.249 nan 8.300 nan 0.000 0.477 192 A N 0.113 123.119 122.820 0.311 0.000 1.908 192 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 192 A C 1.946 179.637 177.584 0.179 0.000 1.181 192 A CA 1.923 54.109 52.037 0.248 0.000 0.627 192 A CB -0.788 18.416 19.000 0.340 0.000 0.818 192 A HN 0.451 nan 8.150 nan 0.000 0.445 193 E N -0.360 119.935 120.200 0.158 0.000 2.204 193 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 193 E C 1.527 178.181 176.600 0.090 0.000 0.989 193 E CA 1.017 57.483 56.400 0.109 0.000 0.824 193 E CB -0.076 29.673 29.700 0.082 0.000 0.756 193 E HN 0.559 nan 8.360 nan 0.000 0.477 194 K N 0.312 120.771 120.400 0.100 0.000 2.444 194 K HA 0.104 4.423 4.320 -0.001 0.000 0.193 194 K C 1.624 178.242 176.600 0.030 0.000 1.024 194 K CA 0.025 56.352 56.287 0.067 0.000 1.077 194 K CB 0.276 32.832 32.500 0.093 0.000 0.833 194 K HN 0.140 nan 8.250 nan 0.000 0.517 195 I N 1.349 121.952 120.570 0.054 0.000 2.361 195 I HA -0.256 3.914 4.170 -0.001 0.000 0.251 195 I C 1.941 178.020 176.117 -0.064 0.000 1.133 195 I CA 1.277 62.573 61.300 -0.006 0.000 1.413 195 I CB -0.162 37.877 38.000 0.065 0.000 1.073 195 I HN 0.245 nan 8.210 nan 0.000 0.424 196 E N 0.863 121.079 120.200 0.027 0.000 2.118 196 E HA -0.242 4.108 4.350 -0.001 0.000 0.195 196 E C 1.608 178.130 176.600 -0.130 0.000 0.992 196 E CA 1.343 57.728 56.400 -0.024 0.000 0.804 196 E CB -0.083 29.690 29.700 0.122 0.000 0.741 196 E HN 0.513 nan 8.360 nan 0.000 0.458 197 D N 0.710 121.055 120.400 -0.090 0.000 2.117 197 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 197 D C 2.132 178.335 176.300 -0.161 0.000 0.987 197 D CA 0.771 54.710 54.000 -0.102 0.000 0.829 197 D CB -0.234 40.526 40.800 -0.066 0.000 0.961 197 D HN 0.194 nan 8.370 nan 0.000 0.460 198 L N 0.662 121.751 121.223 -0.223 0.000 2.046 198 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 198 L C 2.477 179.183 176.870 -0.273 0.000 1.077 198 L CA 0.564 55.213 54.840 -0.318 0.000 0.747 198 L CB -0.285 41.478 42.059 -0.494 0.000 0.896 198 L HN 0.043 nan 8.230 nan 0.000 0.432 199 I N -0.074 120.308 120.570 -0.314 0.000 2.142 199 I HA -0.336 3.833 4.170 -0.001 0.000 0.240 199 I C 2.603 178.572 176.117 -0.247 0.000 1.078 199 I CA 1.625 62.707 61.300 -0.362 0.000 1.343 199 I CB -1.084 36.497 38.000 -0.698 0.000 1.046 199 I HN 0.477 nan 8.210 nan 0.000 0.405 200 Q N 1.083 120.759 119.800 -0.207 0.000 2.181 200 Q HA -0.221 4.118 4.340 -0.001 0.000 0.205 200 Q C 1.580 177.519 176.000 -0.101 0.000 0.980 200 Q CA 1.519 57.245 55.803 -0.129 0.000 0.862 200 Q CB 0.035 28.717 28.738 -0.094 0.000 0.905 200 Q HN 0.543 nan 8.270 nan 0.000 0.429 201 E N -1.390 118.744 120.200 -0.110 0.000 2.511 201 E HA 0.037 4.386 4.350 -0.001 0.000 0.196 201 E C 0.664 177.225 176.600 -0.065 0.000 1.066 201 E CA 0.325 56.678 56.400 -0.079 0.000 0.871 201 E CB 0.303 29.953 29.700 -0.083 0.000 0.863 201 E HN 0.615 nan 8.360 nan 0.000 0.520 202 G N 1.510 110.260 108.800 -0.082 0.000 2.163 202 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.213 202 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.213 202 G C -0.169 174.700 174.900 -0.052 0.000 0.991 202 G CA -0.546 44.516 45.100 -0.063 0.000 0.653 202 G HN 0.158 nan 8.290 nan 0.000 0.518 203 N N 1.027 119.687 118.700 -0.066 0.000 2.419 203 N HA 0.235 4.974 4.740 -0.001 0.000 0.264 203 N C -0.341 175.132 175.510 -0.061 0.000 1.031 203 N CA -0.419 52.620 53.050 -0.018 0.000 0.951 203 N CB 1.093 39.583 38.487 0.004 0.000 1.101 203 N HN 0.217 nan 8.380 nan 0.000 0.488 204 N N 3.576 122.256 118.700 -0.033 0.000 2.819 204 N HA 0.034 4.773 4.740 -0.001 0.000 0.284 204 N C -0.435 175.064 175.510 -0.019 0.000 1.196 204 N CA -0.276 52.741 53.050 -0.055 0.000 1.114 204 N CB -0.217 38.232 38.487 -0.063 0.000 1.437 204 N HN 0.396 nan 8.380 nan 0.000 0.518 205 I N 2.302 122.850 120.570 -0.036 0.000 2.581 205 I HA -0.014 4.156 4.170 -0.001 0.000 0.285 205 I C 1.252 177.425 176.117 0.094 0.000 1.129 205 I CA 0.417 61.733 61.300 0.028 0.000 1.397 205 I CB 0.571 38.558 38.000 -0.022 0.000 1.399 205 I HN 0.333 nan 8.210 nan 0.000 0.537 206 K N 4.812 125.299 120.400 0.145 0.000 2.440 206 K HA 0.291 4.610 4.320 -0.001 0.000 0.207 206 K C -0.419 176.397 176.600 0.360 0.000 1.112 206 K CA -0.139 56.318 56.287 0.283 0.000 1.036 206 K CB 0.908 33.510 32.500 0.170 0.000 0.935 206 K HN 0.445 nan 8.250 nan 0.000 0.564 207 L N 0.456 121.811 121.223 0.220 0.000 2.464 207 L HA 0.449 4.788 4.340 -0.001 0.000 0.266 207 L C -1.639 175.294 176.870 0.104 0.000 0.965 207 L CA -0.754 54.183 54.840 0.162 0.000 0.833 207 L CB 2.192 44.345 42.059 0.156 0.000 1.296 207 L HN -0.261 nan 8.230 nan 0.000 0.405 208 V N 5.473 125.425 119.914 0.063 0.000 2.531 208 V HA 0.644 4.763 4.120 -0.001 0.000 0.301 208 V C -0.656 175.425 176.094 -0.022 0.000 1.034 208 V CA -0.643 61.679 62.300 0.036 0.000 0.865 208 V CB 1.971 33.827 31.823 0.055 0.000 0.995 208 V HN 0.547 nan 8.190 nan 0.000 0.424 209 V N 5.915 125.776 119.914 -0.088 0.000 2.495 209 V HA 0.554 4.673 4.120 -0.001 0.000 0.298 209 V C -0.571 175.411 176.094 -0.187 0.000 1.031 209 V CA -0.513 61.657 62.300 -0.215 0.000 0.871 209 V CB 2.044 33.548 31.823 -0.532 0.000 0.988 209 V HN 0.621 nan 8.190 nan 0.000 0.432 210 I N 3.924 124.434 120.570 -0.100 0.000 2.420 210 I HA 0.455 4.624 4.170 -0.001 0.000 0.282 210 I C -0.813 175.315 176.117 0.018 0.000 1.019 210 I CA -0.349 60.960 61.300 0.014 0.000 1.130 210 I CB 1.338 39.409 38.000 0.117 0.000 1.262 210 I HN 0.625 nan 8.210 nan 0.000 0.454 211 D N 4.330 124.747 120.400 0.028 0.000 2.421 211 D HA 0.292 4.932 4.640 -0.001 0.000 0.254 211 D C -0.610 175.793 176.300 0.172 0.000 1.238 211 D CA 0.012 54.072 54.000 0.100 0.000 0.919 211 D CB 1.491 42.341 40.800 0.084 0.000 1.152 211 D HN 0.411 nan 8.370 nan 0.000 0.552 212 S N 2.953 118.753 115.700 0.166 0.000 2.651 212 S HA 0.327 4.796 4.470 -0.001 0.000 0.291 212 S C 0.902 175.622 174.600 0.201 0.000 1.141 212 S CA -0.751 57.550 58.200 0.168 0.000 1.027 212 S CB 1.198 64.499 63.200 0.168 0.000 1.043 212 S HN 0.454 nan 8.310 nan 0.000 0.530 213 L N 3.686 125.031 121.223 0.203 0.000 2.072 213 L HA 0.114 4.453 4.340 -0.001 0.000 0.205 213 L C 2.249 179.316 176.870 0.327 0.000 1.079 213 L CA 2.665 57.659 54.840 0.257 0.000 0.752 213 L CB -0.765 41.395 42.059 0.168 0.000 0.906 213 L HN 0.971 nan 8.230 nan 0.000 0.436 214 T N -4.692 110.019 114.554 0.262 0.000 3.001 214 T HA 0.073 4.423 4.350 -0.001 0.000 0.251 214 T C 1.867 176.751 174.700 0.306 0.000 1.040 214 T CA 0.450 62.730 62.100 0.301 0.000 0.985 214 T CB -0.477 68.493 68.868 0.170 0.000 1.011 214 T HN 0.424 nan 8.240 nan 0.000 0.509 215 S N 2.848 118.687 115.700 0.231 0.000 2.374 215 S HA -0.243 4.226 4.470 -0.001 0.000 0.227 215 S C 2.285 176.979 174.600 0.156 0.000 1.037 215 S CA 2.030 60.336 58.200 0.176 0.000 1.024 215 S CB -1.731 61.555 63.200 0.142 0.000 0.861 215 S HN 0.785 nan 8.310 nan 0.000 0.456 216 T N -0.070 114.564 114.554 0.133 0.000 2.674 216 T HA -0.041 4.308 4.350 -0.001 0.000 0.265 216 T C 1.541 176.246 174.700 0.007 0.000 1.039 216 T CA 1.233 63.333 62.100 0.001 0.000 1.150 216 T CB -1.131 67.644 68.868 -0.155 0.000 0.864 216 T HN 0.360 nan 8.240 nan 0.000 0.427 217 F N 3.022 123.052 119.950 0.132 0.000 2.126 217 F HA -0.020 4.506 4.527 -0.001 0.000 0.299 217 F C 2.865 178.800 175.800 0.224 0.000 1.096 217 F CA 1.653 59.791 58.000 0.230 0.000 1.255 217 F CB -0.510 38.605 39.000 0.191 0.000 0.997 217 F HN 0.214 nan 8.300 nan 0.000 0.479 218 R N 0.439 121.144 120.500 0.341 0.000 2.120 218 R HA -0.131 4.208 4.340 -0.001 0.000 0.234 218 R C 1.504 177.894 176.300 0.151 0.000 1.123 218 R CA 1.819 58.054 56.100 0.226 0.000 0.975 218 R CB -0.704 29.700 30.300 0.173 0.000 0.866 218 R HN 0.228 nan 8.270 nan 0.000 0.446 219 N N 0.908 119.671 118.700 0.105 0.000 2.376 219 N HA -0.072 4.667 4.740 -0.001 0.000 0.177 219 N C 1.115 176.607 175.510 -0.031 0.000 1.024 219 N CA 1.204 54.277 53.050 0.039 0.000 0.893 219 N CB 0.129 38.631 38.487 0.025 0.000 0.980 219 N HN 0.527 nan 8.380 nan 0.000 0.439 220 E N -0.603 119.540 120.200 -0.095 0.000 2.250 220 E HA -0.015 4.334 4.350 -0.001 0.000 0.192 220 E C -0.260 176.014 176.600 -0.543 0.000 0.986 220 E CA 0.549 56.733 56.400 -0.360 0.000 0.849 220 E CB 0.157 29.525 29.700 -0.553 0.000 0.797 220 E HN 0.358 nan 8.360 nan 0.000 0.482 221 Y N 0.684 121.024 120.300 0.067 0.000 2.658 221 Y HA 0.128 4.677 4.550 -0.001 0.000 0.362 221 Y C 1.218 177.158 175.900 0.067 0.000 1.017 221 Y CA -0.547 57.596 58.100 0.072 0.000 1.134 221 Y CB 0.520 39.041 38.460 0.103 0.000 1.144 221 Y HN -0.001 nan 8.280 nan 0.000 0.655 222 T N -2.398 112.229 114.554 0.122 0.000 2.809 222 T HA 0.039 4.388 4.350 -0.001 0.000 0.260 222 T C 1.453 176.209 174.700 0.094 0.000 1.039 222 T CA 0.595 62.753 62.100 0.096 0.000 1.141 222 T CB -0.489 68.412 68.868 0.054 0.000 0.869 222 T HN 0.575 nan 8.240 nan 0.000 0.437 223 G N 1.609 110.461 108.800 0.087 0.000 2.192 223 G HA2 0.130 4.089 3.960 -0.001 0.000 0.258 223 G HA3 0.130 4.089 3.960 -0.001 0.000 0.258 223 G C 0.577 175.527 174.900 0.084 0.000 1.185 223 G CA -0.571 44.575 45.100 0.076 0.000 0.976 223 G HN 0.496 nan 8.290 nan 0.000 0.446 224 R N 2.155 122.694 120.500 0.065 0.000 2.357 224 R HA -0.024 4.316 4.340 -0.001 0.000 0.202 224 R C 1.980 178.313 176.300 0.055 0.000 1.047 224 R CA 0.615 56.751 56.100 0.060 0.000 1.034 224 R CB 0.355 30.683 30.300 0.047 0.000 0.875 224 R HN 0.519 nan 8.270 nan 0.000 0.473 225 G N 0.266 109.101 108.800 0.057 0.000 3.434 225 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.258 225 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.258 225 G C 0.782 175.719 174.900 0.061 0.000 1.128 225 G CA -0.213 44.917 45.100 0.051 0.000 0.792 225 G HN 0.132 nan 8.290 nan 0.000 0.539 226 K N 0.088 120.536 120.400 0.079 0.000 2.582 226 K HA 0.274 4.594 4.320 -0.001 0.000 0.204 226 K C 1.510 178.158 176.600 0.080 0.000 1.221 226 K CA -0.290 56.058 56.287 0.101 0.000 1.048 226 K CB 0.266 32.867 32.500 0.168 0.000 1.011 226 K HN 0.172 nan 8.250 nan 0.000 0.597 227 L N 0.874 122.134 121.223 0.062 0.000 2.079 227 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 227 L C 2.104 178.969 176.870 -0.009 0.000 1.081 227 L CA 1.977 56.840 54.840 0.038 0.000 0.752 227 L CB -0.233 41.851 42.059 0.043 0.000 0.896 227 L HN 0.283 nan 8.230 nan 0.000 0.433 228 A N -0.644 122.174 122.820 -0.003 0.000 1.902 228 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 228 A C 2.239 179.784 177.584 -0.065 0.000 1.181 228 A CA 1.754 53.780 52.037 -0.018 0.000 0.623 228 A CB -0.655 18.344 19.000 -0.001 0.000 0.818 228 A HN 0.539 nan 8.150 nan 0.000 0.443 229 E N -0.149 120.000 120.200 -0.085 0.000 2.085 229 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 229 E C 2.249 178.612 176.600 -0.395 0.000 0.994 229 E CA 1.396 57.693 56.400 -0.171 0.000 0.801 229 E CB -0.239 29.401 29.700 -0.099 0.000 0.743 229 E HN 0.649 nan 8.360 nan 0.000 0.453 230 R N 0.019 120.237 120.500 -0.469 0.000 2.062 230 R HA -0.125 4.215 4.340 -0.001 0.000 0.231 230 R C 2.371 178.536 176.300 -0.225 0.000 1.136 230 R CA 1.383 57.187 56.100 -0.494 0.000 0.948 230 R CB 0.002 30.193 30.300 -0.182 0.000 0.845 230 R HN 0.081 nan 8.270 nan 0.000 0.430 231 Q N 0.458 120.175 119.800 -0.139 0.000 2.181 231 Q HA -0.245 4.095 4.340 -0.001 0.000 0.205 231 Q C 1.913 177.858 176.000 -0.091 0.000 0.980 231 Q CA 1.523 57.267 55.803 -0.098 0.000 0.862 231 Q CB -0.271 28.445 28.738 -0.036 0.000 0.905 231 Q HN 0.558 nan 8.270 nan 0.000 0.429 232 Q N 0.927 120.676 119.800 -0.085 0.000 2.046 232 Q HA -0.156 4.183 4.340 -0.001 0.000 0.200 232 Q C 2.021 178.000 176.000 -0.034 0.000 0.975 232 Q CA 1.316 57.089 55.803 -0.050 0.000 0.836 232 Q CB 0.053 28.766 28.738 -0.042 0.000 0.896 232 Q HN 0.226 nan 8.270 nan 0.000 0.428 233 K N -0.073 120.306 120.400 -0.036 0.000 2.057 233 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 233 K C 2.184 178.817 176.600 0.056 0.000 1.050 233 K CA 0.893 57.230 56.287 0.083 0.000 0.935 233 K CB -0.082 32.537 32.500 0.199 0.000 0.715 233 K HN 0.162 nan 8.250 nan 0.000 0.439 234 L N 0.600 121.700 121.223 -0.204 0.000 2.083 234 L HA -0.055 4.285 4.340 -0.001 0.000 0.209 234 L C 2.093 178.871 176.870 -0.153 0.000 1.083 234 L CA 2.027 56.584 54.840 -0.472 0.000 0.752 234 L CB -0.983 40.730 42.059 -0.577 0.000 0.899 234 L HN 0.285 nan 8.230 nan 0.000 0.433 235 G N -1.135 107.614 108.800 -0.085 0.000 2.418 235 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 235 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 235 G C 1.763 176.663 174.900 0.001 0.000 1.158 235 G CA 0.504 45.583 45.100 -0.036 0.000 0.771 235 G HN 0.334 nan 8.290 nan 0.000 0.545 236 R N -0.735 119.786 120.500 0.034 0.000 2.092 236 R HA -0.048 4.291 4.340 -0.001 0.000 0.231 236 R C 2.230 178.599 176.300 0.116 0.000 1.119 236 R CA 1.133 57.272 56.100 0.065 0.000 0.970 236 R CB -0.660 29.688 30.300 0.080 0.000 0.864 236 R HN 0.573 nan 8.270 nan 0.000 0.440 237 H N 0.322 119.413 119.070 0.035 0.000 2.321 237 H HA -0.081 4.474 4.556 -0.001 0.000 0.300 237 H C 1.992 177.335 175.328 0.025 0.000 1.087 237 H CA 1.359 57.447 56.048 0.067 0.000 1.319 237 H CB 0.277 30.116 29.762 0.128 0.000 1.379 237 H HN 0.031 nan 8.280 nan 0.000 0.501 238 M N 0.532 120.089 119.600 -0.072 0.000 2.159 238 M HA -0.103 4.376 4.480 -0.001 0.000 0.263 238 M C 2.731 178.973 176.300 -0.097 0.000 1.063 238 M CA 1.181 56.397 55.300 -0.141 0.000 1.110 238 M CB -1.224 31.323 32.600 -0.089 0.000 1.374 238 M HN 0.377 nan 8.290 nan 0.000 0.411 239 A N -0.094 122.697 122.820 -0.049 0.000 1.902 239 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 239 A C 2.360 179.917 177.584 -0.045 0.000 1.181 239 A CA 2.194 54.207 52.037 -0.040 0.000 0.623 239 A CB -1.090 17.898 19.000 -0.019 0.000 0.818 239 A HN 0.471 nan 8.150 nan 0.000 0.443 240 T N 0.509 115.048 114.554 -0.025 0.000 2.746 240 T HA -0.066 4.283 4.350 -0.001 0.000 0.267 240 T C 1.797 176.466 174.700 -0.051 0.000 1.039 240 T CA 1.432 63.524 62.100 -0.014 0.000 1.142 240 T CB -0.366 68.536 68.868 0.056 0.000 0.866 240 T HN 0.380 nan 8.240 nan 0.000 0.444 241 L N 1.011 122.172 121.223 -0.104 0.000 2.046 241 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 241 L C 2.677 179.497 176.870 -0.083 0.000 1.077 241 L CA 1.002 55.777 54.840 -0.108 0.000 0.747 241 L CB -0.592 41.354 42.059 -0.188 0.000 0.896 241 L HN 0.231 nan 8.230 nan 0.000 0.432 242 N N 0.385 119.034 118.700 -0.086 0.000 2.142 242 N HA -0.203 4.536 4.740 -0.001 0.000 0.186 242 N C 1.843 177.298 175.510 -0.091 0.000 1.023 242 N CA 1.248 54.252 53.050 -0.076 0.000 0.852 242 N CB -0.052 38.394 38.487 -0.068 0.000 0.998 242 N HN 0.303 nan 8.380 nan 0.000 0.424 243 K N 0.630 120.968 120.400 -0.103 0.000 2.097 243 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 243 K C 2.029 178.489 176.600 -0.233 0.000 1.049 243 K CA 0.629 56.830 56.287 -0.144 0.000 0.933 243 K CB -0.127 32.297 32.500 -0.126 0.000 0.717 243 K HN -0.049 nan 8.250 nan 0.000 0.442 244 L N 1.041 122.145 121.223 -0.197 0.000 2.012 244 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 244 L C 2.264 179.031 176.870 -0.172 0.000 1.073 244 L CA 2.137 56.840 54.840 -0.229 0.000 0.748 244 L CB -0.833 41.219 42.059 -0.011 0.000 0.891 244 L HN 0.267 nan 8.230 nan 0.000 0.431 245 A N -1.039 121.733 122.820 -0.081 0.000 1.908 245 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 245 A C 1.980 179.532 177.584 -0.052 0.000 1.181 245 A CA 2.011 54.027 52.037 -0.034 0.000 0.627 245 A CB -0.700 18.276 19.000 -0.040 0.000 0.818 245 A HN 0.519 nan 8.150 nan 0.000 0.445 246 D N -0.354 119.984 120.400 -0.104 0.000 2.120 246 D HA -0.048 4.592 4.640 -0.001 0.000 0.202 246 D C 1.776 178.004 176.300 -0.119 0.000 0.972 246 D CA 0.883 54.829 54.000 -0.090 0.000 0.837 246 D CB -0.395 40.349 40.800 -0.093 0.000 0.989 246 D HN 0.270 nan 8.370 nan 0.000 0.469 247 L N -0.388 120.666 121.223 -0.282 0.000 2.141 247 L HA -0.048 4.291 4.340 -0.001 0.000 0.209 247 L C 1.660 178.411 176.870 -0.198 0.000 1.094 247 L CA 1.318 55.936 54.840 -0.370 0.000 0.763 247 L CB -0.505 41.120 42.059 -0.725 0.000 0.908 247 L HN 0.046 nan 8.230 nan 0.000 0.437 248 F N -1.897 118.071 119.950 0.030 0.000 2.639 248 F HA 0.239 4.766 4.527 -0.001 0.000 0.302 248 F C 0.850 176.706 175.800 0.092 0.000 1.097 248 F CA -0.690 57.336 58.000 0.044 0.000 1.294 248 F CB -0.081 38.939 39.000 0.033 0.000 1.027 248 F HN -0.001 nan 8.300 nan 0.000 0.550 249 N N 2.014 120.844 118.700 0.217 0.000 2.689 249 N HA -0.228 4.511 4.740 -0.001 0.000 0.263 249 N C -0.689 175.051 175.510 0.383 0.000 0.987 249 N CA 0.710 53.907 53.050 0.245 0.000 0.782 249 N CB -1.105 37.548 38.487 0.277 0.000 0.903 249 N HN 0.493 nan 8.380 nan 0.000 0.547 250 C N -1.697 117.747 119.300 0.241 0.000 2.971 250 C HA 0.872 5.331 4.460 -0.001 0.000 0.310 250 C C 0.796 175.785 174.990 -0.003 0.000 1.285 250 C CA -0.856 58.319 59.018 0.262 0.000 1.593 250 C CB 1.273 29.187 27.740 0.290 0.000 2.076 250 C HN 0.446 nan 8.230 nan 0.000 0.472 251 V N 1.610 121.465 119.914 -0.099 0.000 2.509 251 V HA 0.783 4.902 4.120 -0.001 0.000 0.284 251 V C -0.439 175.624 176.094 -0.051 0.000 1.047 251 V CA 0.024 62.214 62.300 -0.185 0.000 0.952 251 V CB 1.121 32.748 31.823 -0.327 0.000 0.988 251 V HN 0.903 nan 8.190 nan 0.000 0.469 252 V N 7.003 126.888 119.914 -0.048 0.000 2.448 252 V HA 0.527 4.646 4.120 -0.001 0.000 0.295 252 V C -0.045 176.039 176.094 -0.017 0.000 1.025 252 V CA -0.448 61.840 62.300 -0.020 0.000 0.859 252 V CB 1.344 33.154 31.823 -0.021 0.000 0.988 252 V HN 0.868 nan 8.190 nan 0.000 0.431 253 L N 5.941 127.160 121.223 -0.006 0.000 2.346 253 L HA 0.882 5.222 4.340 -0.001 0.000 0.274 253 L C -0.579 176.308 176.870 0.028 0.000 1.007 253 L CA -0.989 53.871 54.840 0.034 0.000 0.818 253 L CB 2.093 44.182 42.059 0.049 0.000 1.284 253 L HN 0.563 nan 8.230 nan 0.000 0.424 254 V N -1.180 118.777 119.914 0.072 0.000 2.925 254 V HA 0.795 4.915 4.120 -0.001 0.000 0.311 254 V C -0.178 175.996 176.094 0.133 0.000 1.104 254 V CA -0.472 61.871 62.300 0.071 0.000 0.954 254 V CB 1.779 33.630 31.823 0.048 0.000 1.022 254 V HN 0.840 nan 8.190 nan 0.000 0.427 255 T N 0.721 115.354 114.554 0.132 0.000 2.945 255 T HA 0.718 5.067 4.350 -0.001 0.000 0.286 255 T C -0.505 174.290 174.700 0.158 0.000 1.025 255 T CA -0.527 61.677 62.100 0.173 0.000 1.039 255 T CB 1.736 70.698 68.868 0.158 0.000 1.068 255 T HN 1.003 nan 8.240 nan 0.000 0.497 256 N N 0.435 119.237 118.700 0.171 0.000 2.331 256 N HA 0.289 5.028 4.740 -0.001 0.000 0.280 256 N C -1.133 174.482 175.510 0.175 0.000 1.155 256 N CA -0.559 52.585 53.050 0.156 0.000 0.822 256 N CB 2.550 41.112 38.487 0.126 0.000 1.619 256 N HN 0.790 nan 8.380 nan 0.000 0.476 257 Q N -0.125 119.773 119.800 0.165 0.000 2.237 257 Q HA 0.636 4.975 4.340 -0.001 0.000 0.219 257 Q C -0.220 175.883 176.000 0.172 0.000 0.999 257 Q CA -0.976 54.928 55.803 0.168 0.000 0.959 257 Q CB 1.447 30.276 28.738 0.152 0.000 1.173 257 Q HN 0.481 nan 8.270 nan 0.000 0.527 258 V N -2.433 117.579 119.914 0.163 0.000 3.001 258 V HA 0.866 4.985 4.120 -0.001 0.000 0.314 258 V C -0.648 175.511 176.094 0.108 0.000 1.099 258 V CA -0.786 61.605 62.300 0.153 0.000 0.989 258 V CB 1.844 33.761 31.823 0.156 0.000 1.040 258 V HN 0.901 nan 8.190 nan 0.000 0.434 259 S N 1.516 117.266 115.700 0.083 0.000 2.632 259 S HA 0.948 5.417 4.470 -0.001 0.000 0.289 259 S C 0.008 174.625 174.600 0.029 0.000 1.115 259 S CA -0.310 57.924 58.200 0.058 0.000 0.889 259 S CB 1.580 64.812 63.200 0.054 0.000 1.116 259 S HN 2.147 nan 8.310 nan 0.000 0.486 260 A N 1.478 124.311 122.820 0.020 0.000 2.346 260 A HA 0.702 5.021 4.320 -0.001 0.000 0.252 260 A C 0.450 178.030 177.584 -0.005 0.000 1.089 260 A CA 0.099 52.136 52.037 0.000 0.000 0.797 260 A CB -0.597 18.406 19.000 0.005 0.000 1.047 260 A HN 1.278 nan 8.150 nan 0.000 0.494 270 E N 1.331 121.394 120.200 -0.228 0.000 2.318 270 E HA 0.558 4.907 4.350 -0.001 0.000 0.265 270 E C -0.125 176.337 176.600 -0.230 0.000 1.069 270 E CA 0.002 56.281 56.400 -0.202 0.000 0.893 270 E CB 0.704 30.278 29.700 -0.210 0.000 1.076 270 E HN 0.603 nan 8.360 nan 0.000 0.414 271 Q N 0.024 119.821 119.800 -0.004 0.000 2.345 271 Q HA 0.763 5.102 4.340 -0.001 0.000 0.275 271 Q C -1.238 174.926 176.000 0.273 0.000 1.063 271 Q CA -1.373 54.552 55.803 0.204 0.000 0.819 271 Q CB 1.668 30.469 28.738 0.104 0.000 1.356 271 Q HN 0.484 nan 8.270 nan 0.000 0.418 272 A N 3.188 126.233 122.820 0.375 0.000 2.462 272 A HA 0.437 4.756 4.320 -0.001 0.000 0.243 272 A C 0.439 178.099 177.584 0.126 0.000 1.076 272 A CA -0.580 51.597 52.037 0.233 0.000 0.773 272 A CB -0.163 18.920 19.000 0.139 0.000 1.010 272 A HN 0.772 nan 8.150 nan 0.000 0.493 273 I N -1.045 119.589 120.570 0.107 0.000 3.276 273 I HA 0.737 4.906 4.170 -0.001 0.000 0.306 273 I C 1.071 177.211 176.117 0.038 0.000 1.060 273 I CA 0.034 61.375 61.300 0.069 0.000 1.133 273 I CB 0.777 38.829 38.000 0.086 0.000 1.473 273 I HN 1.157 nan 8.210 nan 0.000 0.649 274 G N 0.521 109.330 108.800 0.015 0.000 2.201 274 G HA2 0.140 4.100 3.960 -0.001 0.000 0.212 274 G HA3 0.140 4.100 3.960 -0.001 0.000 0.212 274 G C 0.763 175.629 174.900 -0.058 0.000 0.994 274 G CA -0.049 45.038 45.100 -0.021 0.000 0.644 274 G HN 2.146 nan 8.290 nan 0.000 0.508 275 G N -0.463 108.287 108.800 -0.083 0.000 2.641 275 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.254 275 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.254 275 G C 0.437 175.224 174.900 -0.187 0.000 1.315 275 G CA 0.928 45.924 45.100 -0.174 0.000 0.907 275 G HN 1.205 nan 8.290 nan 0.000 0.572 276 H N -0.880 118.158 119.070 -0.054 0.000 2.353 276 H HA -0.013 4.543 4.556 -0.001 0.000 0.300 276 H C 2.662 177.936 175.328 -0.089 0.000 1.090 276 H CA 1.677 57.655 56.048 -0.117 0.000 1.327 276 H CB -0.050 29.682 29.762 -0.050 0.000 1.383 276 H HN 0.413 nan 8.280 nan 0.000 0.508 277 I N 0.406 121.046 120.570 0.116 0.000 2.151 277 I HA -0.254 3.915 4.170 -0.001 0.000 0.243 277 I C 2.001 178.133 176.117 0.025 0.000 1.080 277 I CA 1.081 62.436 61.300 0.090 0.000 1.339 277 I CB -0.383 37.630 38.000 0.021 0.000 1.039 277 I HN 0.063 nan 8.210 nan 0.000 0.409 278 V N 0.972 120.867 119.914 -0.032 0.000 2.295 278 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 278 V C 2.599 178.657 176.094 -0.061 0.000 1.049 278 V CA 1.966 64.235 62.300 -0.052 0.000 1.024 278 V CB -1.816 29.972 31.823 -0.057 0.000 0.648 278 V HN 0.602 nan 8.190 nan 0.000 0.447 279 G N -0.964 107.782 108.800 -0.089 0.000 2.446 279 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.217 279 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.217 279 G C 1.427 176.253 174.900 -0.123 0.000 1.168 279 G CA 1.064 46.082 45.100 -0.136 0.000 0.771 279 G HN 0.553 nan 8.290 nan 0.000 0.551 280 H N 0.796 119.847 119.070 -0.031 0.000 2.293 280 H HA 0.032 4.588 4.556 -0.001 0.000 0.300 280 H C 2.993 178.277 175.328 -0.073 0.000 1.082 280 H CA 1.366 57.385 56.048 -0.049 0.000 1.308 280 H CB -0.707 29.037 29.762 -0.031 0.000 1.375 280 H HN 0.372 nan 8.280 nan 0.000 0.495 281 A N 1.566 124.426 122.820 0.067 0.000 1.933 281 A HA 0.064 4.384 4.320 -0.001 0.000 0.218 281 A C 1.657 179.215 177.584 -0.045 0.000 1.175 281 A CA 0.837 52.869 52.037 -0.007 0.000 0.628 281 A CB -0.751 18.233 19.000 -0.025 0.000 0.814 281 A HN 0.405 nan 8.150 nan 0.000 0.444 282 A N -0.839 121.943 122.820 -0.063 0.000 2.498 282 A HA 0.410 4.730 4.320 -0.001 0.000 0.239 282 A C 1.260 178.778 177.584 -0.109 0.000 1.068 282 A CA 0.607 52.594 52.037 -0.084 0.000 0.766 282 A CB 0.097 19.027 19.000 -0.116 0.000 1.003 282 A HN 0.365 nan 8.150 nan 0.000 0.497 283 T N 1.331 115.837 114.554 -0.081 0.000 2.925 283 T HA 0.199 4.549 4.350 -0.001 0.000 0.245 283 T C -0.111 174.368 174.700 -0.368 0.000 1.025 283 T CA 1.038 63.035 62.100 -0.171 0.000 1.149 283 T CB -0.189 68.661 68.868 -0.031 0.000 0.866 283 T HN 0.442 nan 8.240 nan 0.000 0.437 284 F N 1.446 121.269 119.950 -0.211 0.000 2.469 284 F HA 0.583 5.109 4.527 -0.001 0.000 0.332 284 F C 0.355 175.899 175.800 -0.427 0.000 1.103 284 F CA -1.169 56.639 58.000 -0.319 0.000 0.979 284 F CB 1.381 40.246 39.000 -0.225 0.000 1.137 284 F HN -0.335 nan 8.300 nan 0.000 0.463 285 R N 2.948 123.131 120.500 -0.527 0.000 2.561 285 R HA 0.621 4.960 4.340 -0.001 0.000 0.297 285 R C -1.747 174.035 176.300 -0.864 0.000 0.969 285 R CA -0.758 54.909 56.100 -0.723 0.000 0.879 285 R CB 2.000 31.624 30.300 -1.126 0.000 1.178 285 R HN 0.486 nan 8.270 nan 0.000 0.445 286 F N 1.482 121.163 119.950 -0.447 0.000 2.561 286 F HA 0.523 5.049 4.527 -0.001 0.000 0.321 286 F C -0.468 175.379 175.800 0.078 0.000 1.065 286 F CA -0.794 57.127 58.000 -0.132 0.000 0.934 286 F CB 1.564 40.434 39.000 -0.217 0.000 1.215 286 F HN 0.273 nan 8.300 nan 0.000 0.471 287 F N 1.840 122.110 119.950 0.532 0.000 2.477 287 F HA 0.579 5.105 4.527 -0.001 0.000 0.335 287 F C -0.549 175.444 175.800 0.321 0.000 1.130 287 F CA -1.286 56.909 58.000 0.325 0.000 0.948 287 F CB 1.656 40.731 39.000 0.124 0.000 1.154 287 F HN -0.041 nan 8.300 nan 0.000 0.439 288 V N 5.589 125.795 119.914 0.487 0.000 2.370 288 V HA 0.542 4.661 4.120 -0.001 0.000 0.279 288 V C 0.071 176.281 176.094 0.193 0.000 1.029 288 V CA -0.782 61.732 62.300 0.357 0.000 0.870 288 V CB 1.312 33.340 31.823 0.342 0.000 0.984 288 V HN 0.634 nan 8.190 nan 0.000 0.451 289 R N 3.283 123.851 120.500 0.112 0.000 2.828 289 R HA 0.636 4.975 4.340 -0.001 0.000 0.264 289 R C -0.845 175.410 176.300 -0.075 0.000 1.022 289 R CA -1.052 55.048 56.100 0.001 0.000 1.021 289 R CB 2.223 32.517 30.300 -0.009 0.000 1.163 289 R HN 0.559 nan 8.270 nan 0.000 0.494 290 K N 0.383 120.716 120.400 -0.112 0.000 2.185 290 K HA 0.355 4.674 4.320 -0.001 0.000 0.269 290 K C 0.088 176.616 176.600 -0.120 0.000 0.987 290 K CA -0.460 55.741 56.287 -0.144 0.000 0.865 290 K CB 1.983 34.383 32.500 -0.167 0.000 1.090 290 K HN 0.718 nan 8.250 nan 0.000 0.450 291 G N 1.724 110.443 108.800 -0.134 0.000 2.782 291 G HA2 0.211 4.170 3.960 -0.001 0.000 0.201 291 G HA3 0.211 4.170 3.960 -0.001 0.000 0.201 291 G C -0.639 174.208 174.900 -0.089 0.000 1.374 291 G CA -0.544 44.494 45.100 -0.103 0.000 1.039 291 G HN 0.295 nan 8.290 nan 0.000 0.576 292 K N 0.800 121.156 120.400 -0.072 0.000 2.368 292 K HA 0.390 4.710 4.320 -0.001 0.000 0.282 292 K C 1.124 177.687 176.600 -0.063 0.000 1.035 292 K CA 0.719 56.972 56.287 -0.057 0.000 0.973 292 K CB 0.481 32.955 32.500 -0.043 0.000 0.957 292 K HN 1.017 nan 8.250 nan 0.000 0.474 293 G N 4.327 113.095 108.800 -0.053 0.000 2.634 293 G HA2 -0.426 3.533 3.960 -0.001 0.000 0.318 293 G HA3 -0.426 3.533 3.960 -0.001 0.000 0.318 293 G C 0.418 175.277 174.900 -0.069 0.000 1.207 293 G CA 0.785 45.855 45.100 -0.051 0.000 0.987 293 G HN 0.726 nan 8.290 nan 0.000 0.547 294 D N 1.138 121.494 120.400 -0.072 0.000 2.339 294 D HA 0.230 4.870 4.640 -0.001 0.000 0.217 294 D C 0.809 177.024 176.300 -0.142 0.000 1.050 294 D CA 0.311 54.258 54.000 -0.089 0.000 0.856 294 D CB 0.193 40.955 40.800 -0.063 0.000 0.922 294 D HN 0.352 nan 8.370 nan 0.000 0.518 295 K N 1.173 121.484 120.400 -0.149 0.000 2.326 295 K HA 0.305 4.625 4.320 -0.001 0.000 0.275 295 K C 0.367 176.777 176.600 -0.316 0.000 1.018 295 K CA -0.208 55.954 56.287 -0.208 0.000 0.962 295 K CB 1.004 33.420 32.500 -0.140 0.000 0.953 295 K HN 0.100 nan 8.250 nan 0.000 0.475 296 R N 0.729 120.901 120.500 -0.546 0.000 2.808 296 R HA 0.524 4.864 4.340 -0.001 0.000 0.272 296 R C -0.992 174.969 176.300 -0.566 0.000 0.995 296 R CA -1.030 54.653 56.100 -0.695 0.000 0.917 296 R CB 1.716 31.231 30.300 -1.308 0.000 1.217 296 R HN 0.237 nan 8.270 nan 0.000 0.471 297 V N 1.128 120.900 119.914 -0.236 0.000 2.443 297 V HA 0.512 4.632 4.120 -0.001 0.000 0.293 297 V C -0.377 175.859 176.094 0.237 0.000 1.021 297 V CA -0.999 61.315 62.300 0.023 0.000 0.848 297 V CB 1.653 33.496 31.823 0.034 0.000 0.998 297 V HN 0.861 nan 8.190 nan 0.000 0.424 298 A N 4.685 127.767 122.820 0.437 0.000 2.260 298 A HA 0.610 4.929 4.320 -0.001 0.000 0.312 298 A C -0.058 177.844 177.584 0.530 0.000 1.321 298 A CA -0.434 51.924 52.037 0.535 0.000 0.928 298 A CB 0.347 19.624 19.000 0.462 0.000 1.158 298 A HN 0.752 nan 8.150 nan 0.000 0.542 299 K N 3.595 124.316 120.400 0.534 0.000 2.281 299 K HA 0.403 4.722 4.320 -0.001 0.000 0.272 299 K C -1.063 175.739 176.600 0.337 0.000 1.048 299 K CA -0.646 55.884 56.287 0.404 0.000 0.898 299 K CB 0.622 33.322 32.500 0.333 0.000 1.128 299 K HN 0.610 nan 8.250 nan 0.000 0.460 300 L N 6.585 127.832 121.223 0.040 0.000 2.315 300 L HA 0.141 4.480 4.340 -0.001 0.000 0.283 300 L C -0.238 176.521 176.870 -0.184 0.000 1.089 300 L CA 0.231 54.734 54.840 -0.561 0.000 0.833 300 L CB 0.193 41.881 42.059 -0.618 0.000 1.170 300 L HN 0.710 nan 8.230 nan 0.000 0.442 301 Y N 1.084 121.196 120.300 -0.313 0.000 2.481 301 Y HA 0.574 5.123 4.550 -0.001 0.000 0.247 301 Y C -0.309 175.471 175.900 -0.201 0.000 1.151 301 Y CA -0.943 57.054 58.100 -0.172 0.000 1.238 301 Y CB 0.207 38.632 38.460 -0.058 0.000 1.179 301 Y HN 0.552 nan 8.280 nan 0.000 0.524 302 D N 0.442 120.483 120.400 -0.599 0.000 2.886 302 D HA 0.520 5.159 4.640 -0.001 0.000 0.216 302 D C -1.308 174.690 176.300 -0.502 0.000 1.256 302 D CA -0.059 53.654 54.000 -0.480 0.000 0.844 302 D CB 2.038 42.534 40.800 -0.507 0.000 1.669 302 D HN 0.241 nan 8.370 nan 0.000 0.513 303 S N 1.978 117.418 115.700 -0.434 0.000 2.611 303 S HA 0.557 5.026 4.470 -0.001 0.000 0.270 303 S C -2.495 171.861 174.600 -0.407 0.000 1.131 303 S CA -0.837 57.004 58.200 -0.600 0.000 0.826 303 S CB 1.777 64.615 63.200 -0.604 0.000 1.095 303 S HN 0.273 nan 8.310 nan 0.000 0.461 304 P HA 0.097 nan 4.420 nan 0.000 0.235 304 P C 0.564 177.849 177.300 -0.026 0.000 1.177 304 P CA 1.042 64.043 63.100 -0.164 0.000 0.785 304 P CB -0.256 31.358 31.700 -0.144 0.000 0.885 305 H N -2.559 116.405 119.070 -0.178 0.000 3.540 305 H HA 0.361 4.916 4.556 -0.001 0.000 0.259 305 H C -0.111 175.188 175.328 -0.049 0.000 1.197 305 H CA -0.353 55.643 56.048 -0.087 0.000 1.136 305 H CB -0.338 29.393 29.762 -0.051 0.000 1.605 305 H HN 0.051 nan 8.280 nan 0.000 0.657 306 L N 3.450 124.390 121.223 -0.472 0.000 2.334 306 L HA 0.496 4.835 4.340 -0.001 0.000 0.273 306 L C -2.218 174.544 176.870 -0.180 0.000 1.013 306 L CA -2.108 52.534 54.840 -0.330 0.000 0.816 306 L CB 2.109 43.969 42.059 -0.332 0.000 1.278 306 L HN -0.028 nan 8.230 nan 0.000 0.431 307 P HA 0.095 nan 4.420 nan 0.000 0.275 307 P C -1.177 176.083 177.300 -0.068 0.000 1.228 307 P CA -0.508 62.550 63.100 -0.070 0.000 0.786 307 P CB 0.731 32.408 31.700 -0.037 0.000 0.927 308 D N 0.577 120.946 120.400 -0.052 0.000 2.488 308 D HA 0.364 5.003 4.640 -0.001 0.000 0.238 308 D C 0.266 176.565 176.300 -0.002 0.000 1.138 308 D CA 0.918 54.898 54.000 -0.033 0.000 0.873 308 D CB 0.364 41.169 40.800 0.009 0.000 1.183 308 D HN 0.528 nan 8.370 nan 0.000 0.458 309 A N 2.168 124.998 122.820 0.017 0.000 2.601 309 A HA 0.531 4.850 4.320 -0.001 0.000 0.291 309 A C -1.037 176.614 177.584 0.112 0.000 1.075 309 A CA -0.802 51.268 52.037 0.056 0.000 0.671 309 A CB 1.448 20.476 19.000 0.047 0.000 1.277 309 A HN 0.439 nan 8.150 nan 0.000 0.417 310 E N -0.192 120.082 120.200 0.122 0.000 2.212 310 E HA 0.633 4.982 4.350 -0.001 0.000 0.268 310 E C -0.646 176.056 176.600 0.170 0.000 0.902 310 E CA -0.800 55.700 56.400 0.165 0.000 0.779 310 E CB 2.313 32.090 29.700 0.127 0.000 1.172 310 E HN 0.934 nan 8.360 nan 0.000 0.409 311 A N 3.731 126.689 122.820 0.230 0.000 2.335 311 A HA 0.525 4.844 4.320 -0.001 0.000 0.304 311 A C -0.630 177.115 177.584 0.268 0.000 1.118 311 A CA -0.598 51.572 52.037 0.223 0.000 0.757 311 A CB 0.482 19.622 19.000 0.234 0.000 1.188 311 A HN 0.582 nan 8.150 nan 0.000 0.460 312 I N 3.219 123.901 120.570 0.186 0.000 2.365 312 I HA 0.575 4.745 4.170 -0.001 0.000 0.291 312 I C -0.155 176.088 176.117 0.211 0.000 1.004 312 I CA -0.112 61.264 61.300 0.125 0.000 1.311 312 I CB 0.795 38.823 38.000 0.047 0.000 1.401 312 I HN 0.769 nan 8.210 nan 0.000 0.491 313 F N 4.332 124.282 119.950 -0.001 0.000 2.923 313 F HA 0.786 5.312 4.527 -0.001 0.000 0.323 313 F C -1.176 174.609 175.800 -0.025 0.000 1.189 313 F CA -1.297 56.692 58.000 -0.018 0.000 0.930 313 F CB 1.313 40.293 39.000 -0.033 0.000 1.414 313 F HN 0.188 nan 8.300 nan 0.000 0.496 314 R N 0.579 121.151 120.500 0.121 0.000 2.837 314 R HA 0.750 5.089 4.340 -0.001 0.000 0.271 314 R C -1.709 174.662 176.300 0.118 0.000 0.993 314 R CA -1.003 55.083 56.100 -0.024 0.000 0.931 314 R CB 2.783 33.076 30.300 -0.011 0.000 1.206 314 R HN 0.662 nan 8.270 nan 0.000 0.474 315 I N 1.772 122.353 120.570 0.019 0.000 2.411 315 I HA 0.312 4.482 4.170 -0.001 0.000 0.284 315 I C 0.071 176.184 176.117 -0.006 0.000 1.012 315 I CA -0.373 60.955 61.300 0.047 0.000 1.119 315 I CB 1.876 39.900 38.000 0.041 0.000 1.261 315 I HN 0.768 nan 8.210 nan 0.000 0.448 316 T N 0.504 115.049 114.554 -0.015 0.000 2.724 316 T HA 0.346 4.695 4.350 -0.001 0.000 0.274 316 T C 0.777 175.438 174.700 -0.065 0.000 0.984 316 T CA -0.617 61.454 62.100 -0.048 0.000 1.024 316 T CB 1.355 70.183 68.868 -0.068 0.000 1.320 316 T HN 0.460 nan 8.240 nan 0.000 0.555 317 E N 0.345 120.487 120.200 -0.096 0.000 2.265 317 E HA -0.023 4.327 4.350 -0.001 0.000 0.196 317 E C 1.505 178.022 176.600 -0.138 0.000 0.996 317 E CA 1.048 57.394 56.400 -0.089 0.000 0.832 317 E CB -0.453 29.204 29.700 -0.072 0.000 0.756 317 E HN 0.669 nan 8.360 nan 0.000 0.491 318 K N 0.253 120.493 120.400 -0.266 0.000 2.459 318 K HA 0.222 4.542 4.320 -0.001 0.000 0.193 318 K C 0.897 177.487 176.600 -0.018 0.000 1.030 318 K CA 0.415 56.553 56.287 -0.249 0.000 1.026 318 K CB 0.291 32.610 32.500 -0.302 0.000 0.809 318 K HN 0.251 nan 8.250 nan 0.000 0.504 319 G N 1.493 110.282 108.800 -0.018 0.000 2.443 319 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.209 319 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.209 319 G C -0.894 174.019 174.900 0.020 0.000 1.176 319 G CA -0.800 44.307 45.100 0.012 0.000 1.074 319 G HN -0.005 nan 8.290 nan 0.000 0.577 320 I N 2.839 123.417 120.570 0.014 0.000 2.441 320 I HA 0.456 4.625 4.170 -0.001 0.000 0.287 320 I C 0.831 176.962 176.117 0.023 0.000 1.049 320 I CA 0.302 61.614 61.300 0.020 0.000 1.381 320 I CB 0.209 38.135 38.000 -0.123 0.000 1.409 320 I HN 0.881 nan 8.210 nan 0.000 0.523 321 Q N 4.399 124.247 119.800 0.079 0.000 2.565 321 Q HA 0.710 5.049 4.340 -0.001 0.000 0.294 321 Q C -1.606 174.445 176.000 0.086 0.000 1.005 321 Q CA -0.809 55.026 55.803 0.053 0.000 0.771 321 Q CB 2.909 31.666 28.738 0.032 0.000 1.486 321 Q HN 0.495 nan 8.270 nan 0.000 0.422 322 D N 0.000 120.433 120.400 0.055 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 322 D CA 0.000 54.035 54.000 0.058 0.000 0.868 322 D CB 0.000 40.849 40.800 0.082 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683