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 1s9u_1_A DATA FIRST_RESID -2 DATA SEQUENCE SDAXTTFLQR DEFAVTARVL GALFYYSPES HETAPLVQAL LNDDWQAQWP DATA SEQUENCE LDAEALAPVA AXFKTHSEES LPQAWQRLFI GPYALPSPPW GSVWLDRESV DATA SEQUENCE LFGDSTLALR QWXRENGIQX XXXXXEPEDH FGSLLLLAAW LAENDRHHEC DATA SEQUENCE EQLLAWHLFP WSSRFLDVFI DHAGHPFYQA LGQLARLTLA QWQAQLIIPV DATA SEQUENCE AVKPLFR 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.607 174.600 0.012 0.000 1.055 -2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 -2 S CB 0.000 63.208 63.200 0.012 0.000 0.593 -1 D N 0.789 121.198 120.400 0.016 0.000 2.610 -1 D HA 0.810 5.455 4.640 0.008 0.000 0.271 -1 D C 0.093 176.407 176.300 0.023 0.000 1.174 -1 D CA -0.723 53.286 54.000 0.015 0.000 0.949 -1 D CB 0.880 41.688 40.800 0.013 0.000 1.430 -1 D HN 0.670 nan 8.370 nan 0.000 0.467 3 T N 1.783 116.374 114.554 0.062 0.000 2.746 3 T HA 0.111 4.466 4.350 0.008 0.000 0.267 3 T C 1.250 176.002 174.700 0.087 0.000 1.039 3 T CA 1.765 63.899 62.100 0.057 0.000 1.142 3 T CB -0.549 68.350 68.868 0.052 0.000 0.866 3 T HN 0.336 nan 8.240 nan 0.000 0.444 4 F N 1.530 121.466 119.950 -0.022 0.000 2.146 4 F HA 0.076 4.608 4.527 0.008 0.000 0.298 4 F C 1.911 177.702 175.800 -0.015 0.000 1.096 4 F CA 0.844 58.831 58.000 -0.022 0.000 1.275 4 F CB -0.519 38.469 39.000 -0.020 0.000 1.008 4 F HN 0.050 nan 8.300 nan 0.000 0.480 5 L N -0.349 120.867 121.223 -0.012 0.000 2.191 5 L HA -0.218 4.127 4.340 0.008 0.000 0.212 5 L C 1.795 178.590 176.870 -0.125 0.000 1.103 5 L CA 1.284 56.069 54.840 -0.091 0.000 0.769 5 L CB -0.607 41.453 42.059 0.002 0.000 0.908 5 L HN 0.208 nan 8.230 nan 0.000 0.438 6 Q N -0.275 119.474 119.800 -0.085 0.000 2.280 6 Q HA -0.012 4.332 4.340 0.008 0.000 0.202 6 Q C 1.823 177.767 176.000 -0.093 0.000 0.903 6 Q CA -0.204 55.557 55.803 -0.070 0.000 0.948 6 Q CB 0.256 28.978 28.738 -0.027 0.000 1.058 6 Q HN 0.511 nan 8.270 nan 0.000 0.493 7 R N 0.007 120.405 120.500 -0.170 0.000 2.127 7 R HA -0.169 4.175 4.340 0.008 0.000 0.238 7 R C 0.996 177.242 176.300 -0.089 0.000 1.134 7 R CA 1.866 57.873 56.100 -0.154 0.000 0.975 7 R CB -0.216 29.911 30.300 -0.289 0.000 0.865 7 R HN 0.037 nan 8.270 nan 0.000 0.447 8 D N 0.430 120.768 120.400 -0.104 0.000 2.340 8 D HA -0.010 4.635 4.640 0.008 0.000 0.220 8 D C 1.153 177.420 176.300 -0.055 0.000 1.039 8 D CA 0.208 54.166 54.000 -0.070 0.000 0.866 8 D CB 0.203 40.948 40.800 -0.092 0.000 0.913 8 D HN 0.388 nan 8.370 nan 0.000 0.523 9 E N -0.599 119.575 120.200 -0.043 0.000 2.058 9 E HA -0.205 4.150 4.350 0.008 0.000 0.194 9 E C 1.565 178.146 176.600 -0.032 0.000 0.997 9 E CA 0.857 57.222 56.400 -0.057 0.000 0.801 9 E CB -0.183 29.505 29.700 -0.020 0.000 0.746 9 E HN 0.395 nan 8.360 nan 0.000 0.450 10 F N 1.329 121.223 119.950 -0.093 0.000 2.051 10 F HA -0.197 4.334 4.527 0.006 0.000 0.296 10 F C 2.218 177.932 175.800 -0.143 0.000 1.122 10 F CA 1.715 59.618 58.000 -0.161 0.000 1.201 10 F CB -0.434 38.362 39.000 -0.340 0.000 0.978 10 F HN -0.049 nan 8.300 nan 0.000 0.472 11 A N -0.289 122.451 122.820 -0.133 0.000 1.898 11 A HA -0.120 4.205 4.320 0.008 0.000 0.216 11 A C 2.347 179.807 177.584 -0.206 0.000 1.181 11 A CA 1.701 53.618 52.037 -0.199 0.000 0.620 11 A CB -1.480 17.516 19.000 -0.006 0.000 0.819 11 A HN 0.388 nan 8.150 nan 0.000 0.442 12 V N 0.643 120.465 119.914 -0.152 0.000 2.358 12 V HA -0.190 3.935 4.120 0.008 0.000 0.246 12 V C 2.909 178.918 176.094 -0.142 0.000 1.047 12 V CA 2.919 65.146 62.300 -0.121 0.000 1.035 12 V CB -0.770 30.988 31.823 -0.108 0.000 0.658 12 V HN 0.839 nan 8.190 nan 0.000 0.452 13 T N -1.692 112.718 114.554 -0.240 0.000 2.821 13 T HA -0.053 4.302 4.350 0.008 0.000 0.267 13 T C 1.944 176.698 174.700 0.090 0.000 1.046 13 T CA 1.366 63.325 62.100 -0.234 0.000 1.139 13 T CB -0.612 67.984 68.868 -0.455 0.000 0.871 13 T HN 0.541 nan 8.240 nan 0.000 0.454 14 A N 2.121 124.922 122.820 -0.032 0.000 1.902 14 A HA -0.047 4.277 4.320 0.008 0.000 0.217 14 A C 2.637 180.248 177.584 0.045 0.000 1.181 14 A CA 1.190 53.233 52.037 0.011 0.000 0.623 14 A CB -0.586 18.127 19.000 -0.477 0.000 0.818 14 A HN 0.459 nan 8.150 nan 0.000 0.443 15 R N -0.649 119.853 120.500 0.002 0.000 2.075 15 R HA -0.077 4.267 4.340 0.008 0.000 0.232 15 R C 2.116 178.492 176.300 0.127 0.000 1.126 15 R CA 1.483 57.618 56.100 0.058 0.000 0.963 15 R CB -0.708 29.610 30.300 0.030 0.000 0.858 15 R HN 0.424 nan 8.270 nan 0.000 0.435 16 V N 1.786 121.790 119.914 0.150 0.000 2.261 16 V HA -0.237 3.888 4.120 0.008 0.000 0.246 16 V C 2.448 178.703 176.094 0.268 0.000 1.047 16 V CA 1.675 64.099 62.300 0.207 0.000 1.015 16 V CB -0.440 31.565 31.823 0.304 0.000 0.642 16 V HN 0.251 nan 8.190 nan 0.000 0.446 17 L N 0.201 121.632 121.223 0.347 0.000 2.056 17 L HA -0.062 4.282 4.340 0.008 0.000 0.207 17 L C 2.677 179.828 176.870 0.467 0.000 1.078 17 L CA 1.749 56.846 54.840 0.429 0.000 0.749 17 L CB -1.217 41.102 42.059 0.432 0.000 0.901 17 L HN 0.470 nan 8.230 nan 0.000 0.433 18 G N -0.326 108.654 108.800 0.300 0.000 2.446 18 G HA2 -0.269 3.696 3.960 0.008 0.000 0.217 18 G HA3 -0.269 3.696 3.960 0.008 0.000 0.217 18 G C 1.772 176.884 174.900 0.353 0.000 1.168 18 G CA 0.862 46.119 45.100 0.261 0.000 0.771 18 G HN 0.465 nan 8.290 nan 0.000 0.551 19 A N 0.521 123.533 122.820 0.320 0.000 1.902 19 A HA 0.101 4.425 4.320 0.008 0.000 0.217 19 A C 2.408 180.240 177.584 0.413 0.000 1.181 19 A CA 1.271 53.564 52.037 0.426 0.000 0.623 19 A CB -0.399 18.802 19.000 0.335 0.000 0.818 19 A HN 0.357 nan 8.150 nan 0.000 0.443 20 L N -2.295 119.118 121.223 0.317 0.000 2.275 20 L HA -0.072 4.273 4.340 0.008 0.000 0.215 20 L C 2.055 179.075 176.870 0.250 0.000 1.119 20 L CA 0.753 55.732 54.840 0.231 0.000 0.790 20 L CB -0.320 41.833 42.059 0.157 0.000 0.919 20 L HN 0.376 nan 8.230 nan 0.000 0.443 21 F N -2.334 117.864 119.950 0.414 0.000 2.569 21 F HA -0.082 4.450 4.527 0.008 0.000 0.295 21 F C 2.145 178.198 175.800 0.422 0.000 1.115 21 F CA 0.640 58.913 58.000 0.455 0.000 1.450 21 F CB -0.072 39.275 39.000 0.578 0.000 1.107 21 F HN -0.040 nan 8.300 nan 0.000 0.563 22 Y N -1.336 119.161 120.300 0.328 0.000 2.343 22 Y HA 0.130 4.684 4.550 0.007 0.000 0.294 22 Y C 0.067 175.878 175.900 -0.147 0.000 1.122 22 Y CA 0.272 58.368 58.100 -0.007 0.000 1.173 22 Y CB -0.019 38.263 38.460 -0.296 0.000 1.077 22 Y HN -0.163 nan 8.280 nan 0.000 0.542 23 Y N 0.238 120.574 120.300 0.059 0.000 2.387 23 Y HA 0.305 4.860 4.550 0.008 0.000 0.330 23 Y C 0.730 175.997 175.900 -1.054 0.000 1.133 23 Y CA -0.865 57.072 58.100 -0.271 0.000 1.152 23 Y CB 1.118 39.512 38.460 -0.109 0.000 1.215 23 Y HN -0.159 nan 8.280 nan 0.000 0.466 24 S N 4.011 119.106 115.700 -1.009 0.000 2.563 24 S HA 0.009 4.484 4.470 0.008 0.000 0.284 24 S C -1.460 172.643 174.600 -0.828 0.000 1.331 24 S CA -1.059 56.196 58.200 -1.574 0.000 1.047 24 S CB 0.541 63.274 63.200 -0.777 0.000 0.859 24 S HN 0.555 nan 8.310 nan 0.000 0.514 25 P HA -0.011 nan 4.420 nan 0.000 0.230 25 P C 0.304 177.431 177.300 -0.287 0.000 1.158 25 P CA 0.919 63.798 63.100 -0.369 0.000 0.769 25 P CB -0.020 31.495 31.700 -0.310 0.000 0.807 26 E N 0.025 120.056 120.200 -0.282 0.000 2.474 26 E HA 0.043 4.398 4.350 0.008 0.000 0.195 26 E C 0.701 177.167 176.600 -0.224 0.000 1.039 26 E CA -0.161 56.115 56.400 -0.207 0.000 0.881 26 E CB 0.131 29.731 29.700 -0.167 0.000 0.970 26 E HN 0.267 nan 8.360 nan 0.000 0.486 27 S N -0.388 115.162 115.700 -0.250 0.000 2.573 27 S HA 0.009 4.484 4.470 0.008 0.000 0.277 27 S C 0.730 175.208 174.600 -0.203 0.000 1.346 27 S CA -0.252 57.796 58.200 -0.252 0.000 1.034 27 S CB 0.663 63.737 63.200 -0.209 0.000 0.879 27 S HN 0.242 nan 8.310 nan 0.000 0.528 28 H N 1.256 120.241 119.070 -0.142 0.000 2.422 28 H HA -0.090 4.471 4.556 0.008 0.000 0.298 28 H C 1.817 177.032 175.328 -0.189 0.000 1.098 28 H CA 1.835 57.801 56.048 -0.136 0.000 1.315 28 H CB 0.052 29.752 29.762 -0.102 0.000 1.382 28 H HN 0.719 nan 8.280 nan 0.000 0.523 29 E N -0.489 119.592 120.200 -0.198 0.000 2.106 29 E HA -0.105 4.249 4.350 0.008 0.000 0.192 29 E C 2.106 178.551 176.600 -0.258 0.000 0.984 29 E CA 1.830 58.016 56.400 -0.356 0.000 0.806 29 E CB 0.199 29.332 29.700 -0.944 0.000 0.750 29 E HN 0.589 nan 8.360 nan 0.000 0.458 30 T N -3.808 110.614 114.554 -0.220 0.000 2.986 30 T HA 0.430 4.785 4.350 0.008 0.000 0.264 30 T C 1.850 176.478 174.700 -0.121 0.000 0.964 30 T CA 0.171 62.188 62.100 -0.137 0.000 0.895 30 T CB 0.249 69.061 68.868 -0.092 0.000 1.163 30 T HN 0.093 nan 8.240 nan 0.000 0.517 31 A N 3.149 125.895 122.820 -0.124 0.000 1.917 31 A HA 0.050 4.374 4.320 0.008 0.000 0.219 31 A C 0.151 177.681 177.584 -0.091 0.000 1.182 31 A CA 1.636 53.605 52.037 -0.113 0.000 0.633 31 A CB -1.708 17.240 19.000 -0.087 0.000 0.819 31 A HN 0.498 nan 8.150 nan 0.000 0.448 32 P HA -0.108 nan 4.420 nan 0.000 0.217 32 P C 1.437 178.690 177.300 -0.078 0.000 1.150 32 P CA 0.785 63.848 63.100 -0.062 0.000 0.832 32 P CB -0.152 31.518 31.700 -0.049 0.000 0.787 33 L N -1.292 119.875 121.223 -0.092 0.000 2.056 33 L HA -0.135 4.210 4.340 0.008 0.000 0.207 33 L C 2.381 179.157 176.870 -0.158 0.000 1.078 33 L CA 1.282 56.046 54.840 -0.128 0.000 0.749 33 L CB -1.271 40.721 42.059 -0.111 0.000 0.901 33 L HN -0.138 nan 8.230 nan 0.000 0.433 34 V N -0.253 119.591 119.914 -0.118 0.000 2.287 34 V HA -0.318 3.807 4.120 0.008 0.000 0.248 34 V C 2.602 178.634 176.094 -0.104 0.000 1.053 34 V CA 1.912 64.147 62.300 -0.108 0.000 1.027 34 V CB -0.624 31.070 31.823 -0.216 0.000 0.646 34 V HN 0.529 nan 8.190 nan 0.000 0.447 35 Q N 0.176 119.917 119.800 -0.097 0.000 2.096 35 Q HA -0.213 4.132 4.340 0.008 0.000 0.204 35 Q C 2.262 178.237 176.000 -0.042 0.000 0.982 35 Q CA 2.359 58.126 55.803 -0.061 0.000 0.850 35 Q CB -0.403 28.307 28.738 -0.047 0.000 0.901 35 Q HN 0.616 nan 8.270 nan 0.000 0.422 36 A N 0.693 123.471 122.820 -0.071 0.000 1.898 36 A HA -0.121 4.203 4.320 0.008 0.000 0.216 36 A C 2.326 179.850 177.584 -0.099 0.000 1.181 36 A CA 1.206 53.209 52.037 -0.058 0.000 0.620 36 A CB -0.727 18.227 19.000 -0.078 0.000 0.819 36 A HN 0.415 nan 8.150 nan 0.000 0.442 37 L N -0.699 120.354 121.223 -0.284 0.000 2.083 37 L HA -0.165 4.180 4.340 0.008 0.000 0.209 37 L C 2.430 179.299 176.870 -0.003 0.000 1.083 37 L CA 0.954 55.541 54.840 -0.422 0.000 0.752 37 L CB -0.420 41.185 42.059 -0.757 0.000 0.899 37 L HN 0.370 nan 8.230 nan 0.000 0.433 38 L N -0.764 120.501 121.223 0.069 0.000 2.240 38 L HA -0.085 4.259 4.340 0.008 0.000 0.211 38 L C 1.746 178.692 176.870 0.126 0.000 1.106 38 L CA 0.838 55.763 54.840 0.142 0.000 0.793 38 L CB -0.178 41.933 42.059 0.088 0.000 0.927 38 L HN 0.397 nan 8.230 nan 0.000 0.446 39 N N -2.300 116.460 118.700 0.099 0.000 2.266 39 N HA 0.101 4.845 4.740 0.008 0.000 0.217 39 N C -0.265 175.307 175.510 0.103 0.000 1.211 39 N CA 0.089 53.193 53.050 0.091 0.000 0.881 39 N CB 1.264 39.786 38.487 0.058 0.000 1.153 39 N HN 0.139 nan 8.380 nan 0.000 0.489 40 D N 0.676 121.159 120.400 0.138 0.000 2.467 40 D HA 0.263 4.907 4.640 0.008 0.000 0.245 40 D C -1.000 175.435 176.300 0.224 0.000 1.038 40 D CA -0.228 53.860 54.000 0.147 0.000 1.038 40 D CB 1.367 42.240 40.800 0.121 0.000 1.278 40 D HN -0.198 nan 8.370 nan 0.000 0.564 41 D N 0.828 121.317 120.400 0.149 0.000 2.347 41 D HA 0.197 4.842 4.640 0.008 0.000 0.235 41 D C 0.372 176.749 176.300 0.127 0.000 1.149 41 D CA -0.414 53.630 54.000 0.073 0.000 0.850 41 D CB 0.540 41.354 40.800 0.023 0.000 1.061 41 D HN 0.389 nan 8.370 nan 0.000 0.487 42 W N 3.597 124.907 121.300 0.015 0.000 2.520 42 W HA 0.025 4.689 4.660 0.006 0.000 0.272 42 W C 0.995 177.557 176.519 0.071 0.000 0.984 42 W CA -0.219 57.147 57.345 0.034 0.000 1.314 42 W CB -0.393 29.073 29.460 0.011 0.000 0.945 42 W HN 0.368 nan 8.180 nan 0.000 0.596 43 Q N 1.735 120.966 119.800 -0.949 0.000 2.224 43 Q HA -0.016 4.329 4.340 0.008 0.000 0.203 43 Q C 2.088 177.935 176.000 -0.255 0.000 0.970 43 Q CA 1.955 57.169 55.803 -0.981 0.000 0.865 43 Q CB -0.707 27.377 28.738 -1.091 0.000 0.922 43 Q HN 0.099 nan 8.270 nan 0.000 0.445 44 A N 1.244 123.974 122.820 -0.149 0.000 2.024 44 A HA -0.166 4.158 4.320 0.008 0.000 0.220 44 A C 1.977 179.592 177.584 0.052 0.000 1.164 44 A CA 1.327 53.344 52.037 -0.033 0.000 0.643 44 A CB -0.223 18.760 19.000 -0.028 0.000 0.806 44 A HN 0.347 nan 8.150 nan 0.000 0.451 45 Q N -1.766 118.104 119.800 0.117 0.000 2.425 45 Q HA -0.001 4.344 4.340 0.008 0.000 0.204 45 Q C 0.258 176.392 176.000 0.224 0.000 0.933 45 Q CA -0.029 55.868 55.803 0.157 0.000 0.939 45 Q CB -0.016 28.826 28.738 0.173 0.000 1.044 45 Q HN 0.835 nan 8.270 nan 0.000 0.513 46 W N 4.348 125.721 121.300 0.123 0.000 2.316 46 W HA 0.216 4.880 4.660 0.007 0.000 0.311 46 W C -2.295 174.287 176.519 0.104 0.000 1.217 46 W CA -2.057 55.393 57.345 0.174 0.000 1.199 46 W CB 1.194 30.836 29.460 0.302 0.000 1.202 46 W HN -0.111 nan 8.180 nan 0.000 0.528 47 P HA 0.187 nan 4.420 nan 0.000 0.220 47 P C -0.798 176.590 177.300 0.147 0.000 1.806 47 P CA 0.481 63.578 63.100 -0.004 0.000 0.976 47 P CB -0.021 31.619 31.700 -0.101 0.000 1.952 48 L N 0.097 121.494 121.223 0.291 0.000 2.376 48 L HA 0.397 4.741 4.340 0.008 0.000 0.258 48 L C 0.248 177.204 176.870 0.143 0.000 1.013 48 L CA -1.213 53.773 54.840 0.243 0.000 0.822 48 L CB 2.291 44.548 42.059 0.329 0.000 1.388 48 L HN -0.023 nan 8.230 nan 0.000 0.413 49 D N 0.689 121.143 120.400 0.090 0.000 2.488 49 D HA 0.121 4.766 4.640 0.008 0.000 0.238 49 D C 0.961 177.278 176.300 0.029 0.000 1.138 49 D CA 0.670 54.700 54.000 0.049 0.000 0.873 49 D CB 1.586 42.406 40.800 0.034 0.000 1.183 49 D HN 0.609 nan 8.370 nan 0.000 0.458 50 A N 3.634 126.458 122.820 0.008 0.000 1.940 50 A HA -0.227 4.098 4.320 0.008 0.000 0.219 50 A C 1.995 179.561 177.584 -0.029 0.000 1.176 50 A CA 1.807 53.831 52.037 -0.021 0.000 0.631 50 A CB -0.723 18.261 19.000 -0.027 0.000 0.814 50 A HN 0.862 nan 8.150 nan 0.000 0.446 51 E N -0.290 119.900 120.200 -0.017 0.000 2.110 51 E HA -0.094 4.261 4.350 0.008 0.000 0.193 51 E C 2.042 178.628 176.600 -0.023 0.000 0.988 51 E CA 0.962 57.349 56.400 -0.021 0.000 0.804 51 E CB -0.225 29.466 29.700 -0.014 0.000 0.745 51 E HN 0.558 nan 8.360 nan 0.000 0.458 52 A N 0.608 123.420 122.820 -0.014 0.000 1.929 52 A HA -0.047 4.278 4.320 0.008 0.000 0.216 52 A C 2.104 179.672 177.584 -0.027 0.000 1.176 52 A CA 0.633 52.661 52.037 -0.015 0.000 0.628 52 A CB -0.349 18.652 19.000 0.003 0.000 0.816 52 A HN 0.306 nan 8.150 nan 0.000 0.444 53 L N -0.974 120.230 121.223 -0.032 0.000 2.179 53 L HA -0.077 4.268 4.340 0.008 0.000 0.208 53 L C 3.040 179.857 176.870 -0.088 0.000 1.096 53 L CA 0.722 55.522 54.840 -0.066 0.000 0.779 53 L CB -0.396 41.604 42.059 -0.098 0.000 0.922 53 L HN 0.439 nan 8.230 nan 0.000 0.443 54 A N 1.044 123.816 122.820 -0.081 0.000 1.892 54 A HA -0.164 4.160 4.320 0.008 0.000 0.218 54 A C -0.160 177.393 177.584 -0.051 0.000 1.188 54 A CA 1.875 53.864 52.037 -0.079 0.000 0.631 54 A CB -1.887 17.076 19.000 -0.063 0.000 0.822 54 A HN 0.304 nan 8.150 nan 0.000 0.447 55 P HA -0.061 nan 4.420 nan 0.000 0.218 55 P C 1.554 178.826 177.300 -0.047 0.000 1.149 55 P CA 1.111 64.186 63.100 -0.042 0.000 0.817 55 P CB -0.173 31.498 31.700 -0.049 0.000 0.785 56 V N 0.455 120.339 119.914 -0.050 0.000 2.323 56 V HA -0.186 3.939 4.120 0.008 0.000 0.244 56 V C 2.592 178.731 176.094 0.074 0.000 1.041 56 V CA 2.068 64.325 62.300 -0.071 0.000 1.025 56 V CB -1.726 30.059 31.823 -0.064 0.000 0.656 56 V HN 0.088 nan 8.190 nan 0.000 0.451 57 A N 0.171 123.095 122.820 0.173 0.000 1.908 57 A HA 0.033 4.358 4.320 0.008 0.000 0.218 57 A C 1.708 179.450 177.584 0.263 0.000 1.181 57 A CA 1.477 53.720 52.037 0.343 0.000 0.627 57 A CB -0.672 18.308 19.000 -0.032 0.000 0.818 57 A HN 0.611 nan 8.150 nan 0.000 0.445 61 K N 0.531 121.120 120.400 0.315 0.000 2.444 61 K HA 0.216 4.540 4.320 0.008 0.000 0.193 61 K C 0.203 176.912 176.600 0.182 0.000 1.024 61 K CA 0.445 56.876 56.287 0.239 0.000 1.077 61 K CB 0.177 32.793 32.500 0.193 0.000 0.833 61 K HN -0.015 nan 8.250 nan 0.000 0.517 62 T N 1.247 115.891 114.554 0.150 0.000 2.884 62 T HA -0.010 4.345 4.350 0.008 0.000 0.298 62 T C -0.230 174.532 174.700 0.104 0.000 0.998 62 T CA -0.291 61.871 62.100 0.104 0.000 1.124 62 T CB 0.579 69.474 68.868 0.046 0.000 0.931 62 T HN 0.185 nan 8.240 nan 0.000 0.531 63 H N 1.923 121.000 119.070 0.011 0.000 2.732 63 H HA 0.310 4.871 4.556 0.008 0.000 0.351 63 H C -0.214 175.065 175.328 -0.081 0.000 1.090 63 H CA 0.330 56.373 56.048 -0.007 0.000 1.431 63 H CB 0.750 30.512 29.762 0.000 0.000 1.447 63 H HN 0.558 nan 8.280 nan 0.000 0.582 64 S N 2.840 118.102 115.700 -0.731 0.000 2.549 64 S HA 0.140 4.614 4.470 0.008 0.000 0.280 64 S C 0.602 174.805 174.600 -0.661 0.000 1.109 64 S CA -0.775 57.061 58.200 -0.608 0.000 0.905 64 S CB 1.577 64.381 63.200 -0.660 0.000 1.081 64 S HN 0.758 nan 8.310 nan 0.000 0.477 65 E N 1.469 121.501 120.200 -0.280 0.000 2.274 65 E HA -0.012 4.343 4.350 0.008 0.000 0.194 65 E C 0.398 176.978 176.600 -0.033 0.000 0.996 65 E CA 0.465 56.812 56.400 -0.087 0.000 0.840 65 E CB -0.026 29.689 29.700 0.025 0.000 0.772 65 E HN 0.713 nan 8.360 nan 0.000 0.491 66 E N 1.769 121.959 120.200 -0.016 0.000 2.316 66 E HA 0.084 4.438 4.350 0.008 0.000 0.275 66 E C -0.206 176.505 176.600 0.185 0.000 1.029 66 E CA -0.247 56.214 56.400 0.101 0.000 0.871 66 E CB 0.664 30.466 29.700 0.170 0.000 1.022 66 E HN -0.034 nan 8.360 nan 0.000 0.418 67 S N 3.882 119.668 115.700 0.142 0.000 2.614 67 S HA 0.109 4.583 4.470 0.008 0.000 0.265 67 S C 1.408 176.062 174.600 0.090 0.000 1.303 67 S CA -0.776 57.494 58.200 0.116 0.000 1.000 67 S CB 0.872 64.111 63.200 0.065 0.000 0.935 67 S HN 0.692 nan 8.310 nan 0.000 0.551 68 L N 0.902 122.112 121.223 -0.022 0.000 2.017 68 L HA -0.010 4.335 4.340 0.008 0.000 0.208 68 L C -0.627 176.287 176.870 0.072 0.000 1.073 68 L CA 1.359 56.130 54.840 -0.115 0.000 0.745 68 L CB -1.804 40.077 42.059 -0.298 0.000 0.894 68 L HN 0.535 nan 8.230 nan 0.000 0.432 69 P HA -0.180 nan 4.420 nan 0.000 0.216 69 P C 1.496 178.906 177.300 0.184 0.000 1.150 69 P CA 1.240 64.415 63.100 0.125 0.000 0.837 69 P CB 0.033 31.769 31.700 0.060 0.000 0.786 70 Q N -0.717 119.166 119.800 0.139 0.000 2.050 70 Q HA -0.143 4.202 4.340 0.008 0.000 0.202 70 Q C 2.243 178.337 176.000 0.157 0.000 0.980 70 Q CA 1.769 57.655 55.803 0.139 0.000 0.840 70 Q CB -0.714 28.097 28.738 0.120 0.000 0.898 70 Q HN 0.173 nan 8.270 nan 0.000 0.424 71 A N 0.875 123.798 122.820 0.172 0.000 1.898 71 A HA -0.192 4.132 4.320 0.008 0.000 0.216 71 A C 1.757 179.412 177.584 0.118 0.000 1.181 71 A CA 1.024 53.154 52.037 0.154 0.000 0.620 71 A CB -1.132 17.975 19.000 0.178 0.000 0.819 71 A HN 0.722 nan 8.150 nan 0.000 0.442 72 W N 0.887 122.202 121.300 0.025 0.000 2.333 72 W HA -0.290 4.376 4.660 0.009 0.000 0.316 72 W C 2.087 178.707 176.519 0.167 0.000 1.215 72 W CA 2.487 59.873 57.345 0.068 0.000 1.278 72 W CB -0.459 29.046 29.460 0.074 0.000 1.154 72 W HN 0.511 nan 8.180 nan 0.000 0.486 73 Q N 0.959 120.853 119.800 0.156 0.000 2.061 73 Q HA -0.273 4.071 4.340 0.008 0.000 0.204 73 Q C 2.563 178.562 176.000 -0.003 0.000 0.984 73 Q CA 2.800 58.633 55.803 0.050 0.000 0.846 73 Q CB -0.814 28.002 28.738 0.130 0.000 0.902 73 Q HN 0.300 nan 8.270 nan 0.000 0.421 74 R N -0.632 119.887 120.500 0.032 0.000 2.081 74 R HA -0.088 4.257 4.340 0.008 0.000 0.235 74 R C 2.115 178.384 176.300 -0.052 0.000 1.131 74 R CA 1.538 57.652 56.100 0.024 0.000 0.960 74 R CB -0.220 30.108 30.300 0.047 0.000 0.856 74 R HN 0.402 nan 8.270 nan 0.000 0.436 75 L N -0.951 120.187 121.223 -0.142 0.000 2.179 75 L HA 0.013 4.357 4.340 0.008 0.000 0.208 75 L C 1.220 177.782 176.870 -0.513 0.000 1.096 75 L CA 0.873 55.513 54.840 -0.334 0.000 0.779 75 L CB 0.072 41.845 42.059 -0.476 0.000 0.922 75 L HN 0.189 nan 8.230 nan 0.000 0.443 76 F N -2.391 117.360 119.950 -0.333 0.000 2.789 76 F HA 0.189 4.722 4.527 0.010 0.000 0.320 76 F C 1.703 177.353 175.800 -0.250 0.000 1.079 76 F CA -0.083 57.664 58.000 -0.422 0.000 1.205 76 F CB 0.551 38.926 39.000 -1.041 0.000 1.046 76 F HN -0.186 nan 8.300 nan 0.000 0.586 77 I N -1.157 119.379 120.570 -0.056 0.000 3.518 77 I HA 0.507 4.681 4.170 0.008 0.000 0.260 77 I C 1.167 177.302 176.117 0.030 0.000 1.148 77 I CA 1.170 62.475 61.300 0.008 0.000 1.440 77 I CB -0.524 37.471 38.000 -0.008 0.000 1.485 77 I HN 0.074 nan 8.210 nan 0.000 0.456 78 G N 2.147 110.956 108.800 0.016 0.000 2.325 78 G HA2 0.023 3.987 3.960 0.008 0.000 0.285 78 G HA3 0.023 3.987 3.960 0.008 0.000 0.285 78 G C -2.519 172.381 174.900 0.001 0.000 1.303 78 G CA 0.092 45.196 45.100 0.006 0.000 0.970 78 G HN -0.045 nan 8.290 nan 0.000 0.490 79 P HA 0.182 nan 4.420 nan 0.000 0.235 79 P C 0.116 177.262 177.300 -0.258 0.000 1.177 79 P CA 0.537 63.513 63.100 -0.207 0.000 0.785 79 P CB 0.138 31.630 31.700 -0.346 0.000 0.885 80 Y N 1.161 121.462 120.300 0.002 0.000 2.314 80 Y HA 0.387 4.941 4.550 0.007 0.000 0.334 80 Y C 1.494 177.391 175.900 -0.006 0.000 1.266 80 Y CA -0.999 57.100 58.100 -0.003 0.000 1.391 80 Y CB -0.128 38.331 38.460 -0.002 0.000 1.306 80 Y HN -0.077 nan 8.280 nan 0.000 0.558 81 A N 2.796 125.710 122.820 0.155 0.000 2.565 81 A HA 0.177 4.502 4.320 0.008 0.000 0.237 81 A C -0.216 177.406 177.584 0.064 0.000 1.053 81 A CA -0.377 51.704 52.037 0.074 0.000 0.755 81 A CB -0.550 18.478 19.000 0.045 0.000 0.980 81 A HN 0.724 nan 8.150 nan 0.000 0.506 82 L N 4.211 125.464 121.223 0.050 0.000 2.416 82 L HA 0.162 4.507 4.340 0.008 0.000 0.272 82 L C -1.031 175.855 176.870 0.028 0.000 1.161 82 L CA -1.460 53.400 54.840 0.034 0.000 0.845 82 L CB 0.423 42.516 42.059 0.057 0.000 1.119 82 L HN 0.602 nan 8.230 nan 0.000 0.464 83 P HA -0.110 nan 4.420 nan 0.000 0.218 83 P C 0.486 177.834 177.300 0.080 0.000 1.149 83 P CA 0.873 63.971 63.100 -0.003 0.000 0.817 83 P CB 0.364 32.058 31.700 -0.010 0.000 0.785 84 S N -0.554 115.274 115.700 0.213 0.000 2.381 84 S HA 0.421 4.896 4.470 0.008 0.000 0.193 84 S C -2.919 172.023 174.600 0.570 0.000 1.287 84 S CA -1.405 57.097 58.200 0.503 0.000 1.199 84 S CB 0.315 63.807 63.200 0.488 0.000 1.214 84 S HN -0.208 nan 8.310 nan 0.000 0.444 85 P HA 0.187 nan 4.420 nan 0.000 0.267 85 P C -2.388 175.049 177.300 0.229 0.000 1.209 85 P CA -1.192 62.083 63.100 0.291 0.000 0.763 85 P CB 0.220 32.079 31.700 0.265 0.000 0.816 86 P HA 0.071 nan 4.420 nan 0.000 0.235 86 P C -0.834 175.938 177.300 -0.879 0.000 1.725 86 P CA 0.286 62.848 63.100 -0.897 0.000 0.894 86 P CB -0.014 31.131 31.700 -0.925 0.000 1.704 87 W N -0.680 120.503 121.300 -0.195 0.000 2.785 87 W HA 0.337 5.000 4.660 0.005 0.000 0.333 87 W C 1.236 177.325 176.519 -0.717 0.000 1.062 87 W CA -0.668 56.475 57.345 -0.336 0.000 1.233 87 W CB 1.920 31.242 29.460 -0.230 0.000 1.413 87 W HN -0.032 nan 8.180 nan 0.000 0.489 88 G N 1.019 109.222 108.800 -0.996 0.000 2.440 88 G HA2 -0.300 3.664 3.960 0.008 0.000 0.218 88 G HA3 -0.300 3.664 3.960 0.008 0.000 0.218 88 G C 1.520 176.057 174.900 -0.604 0.000 1.154 88 G CA 1.677 45.774 45.100 -1.671 0.000 0.767 88 G HN 0.455 nan 8.290 nan 0.000 0.552 89 S N 0.076 115.594 115.700 -0.304 0.000 2.481 89 S HA 0.006 4.480 4.470 0.008 0.000 0.231 89 S C 2.153 176.654 174.600 -0.165 0.000 0.996 89 S CA 1.001 59.103 58.200 -0.164 0.000 0.942 89 S CB -0.037 63.087 63.200 -0.127 0.000 0.768 89 S HN 0.096 nan 8.310 nan 0.000 0.520 90 V N 0.210 119.985 119.914 -0.231 0.000 2.490 90 V HA -0.136 3.989 4.120 0.008 0.000 0.250 90 V C 2.017 177.828 176.094 -0.471 0.000 1.061 90 V CA 1.765 63.832 62.300 -0.389 0.000 1.064 90 V CB -0.912 30.619 31.823 -0.488 0.000 0.670 90 V HN 0.689 nan 8.190 nan 0.000 0.461 91 W N -1.245 120.041 121.300 -0.022 0.000 2.640 91 W HA 0.257 4.915 4.660 -0.004 0.000 0.271 91 W C 1.976 178.613 176.519 0.197 0.000 1.218 91 W CA 0.007 57.417 57.345 0.107 0.000 1.382 91 W CB -0.170 29.389 29.460 0.164 0.000 1.067 91 W HN 0.068 nan 8.180 nan 0.000 0.590 92 L N -0.502 120.900 121.223 0.298 0.000 2.513 92 L HA 0.137 4.481 4.340 0.008 0.000 0.222 92 L C 0.538 177.596 176.870 0.313 0.000 1.096 92 L CA 0.370 55.407 54.840 0.328 0.000 0.857 92 L CB -0.134 42.039 42.059 0.191 0.000 1.026 92 L HN -0.186 nan 8.230 nan 0.000 0.469 93 D N 0.299 120.746 120.400 0.078 0.000 2.177 93 D HA 0.058 4.703 4.640 0.008 0.000 0.247 93 D C 0.926 176.898 176.300 -0.548 0.000 1.063 93 D CA -0.281 53.625 54.000 -0.156 0.000 0.867 93 D CB 2.263 42.983 40.800 -0.133 0.000 1.168 93 D HN -0.070 nan 8.370 nan 0.000 0.445 94 R N 2.719 122.617 120.500 -1.003 0.000 2.105 94 R HA -0.190 4.155 4.340 0.008 0.000 0.239 94 R C 1.252 177.202 176.300 -0.583 0.000 1.135 94 R CA 1.717 56.996 56.100 -1.368 0.000 0.967 94 R CB 0.106 29.868 30.300 -0.897 0.000 0.861 94 R HN 0.328 nan 8.270 nan 0.000 0.442 95 E N -0.292 119.692 120.200 -0.360 0.000 2.474 95 E HA 0.070 4.425 4.350 0.008 0.000 0.194 95 E C -0.310 176.177 176.600 -0.188 0.000 1.041 95 E CA 0.578 56.846 56.400 -0.219 0.000 0.874 95 E CB 0.580 30.183 29.700 -0.162 0.000 0.914 95 E HN 0.293 nan 8.360 nan 0.000 0.498 96 S N -0.323 115.252 115.700 -0.209 0.000 3.797 96 S HA -0.147 4.328 4.470 0.008 0.000 0.374 96 S C -0.120 174.370 174.600 -0.183 0.000 0.970 96 S CA 0.279 58.360 58.200 -0.198 0.000 1.177 96 S CB -1.947 61.135 63.200 -0.196 0.000 0.891 96 S HN 0.354 nan 8.310 nan 0.000 0.491 97 V N -0.289 119.527 119.914 -0.164 0.000 3.096 97 V HA 0.767 4.892 4.120 0.008 0.000 0.319 97 V C 0.838 176.824 176.094 -0.180 0.000 1.103 97 V CA -1.391 60.819 62.300 -0.151 0.000 1.016 97 V CB 1.564 33.324 31.823 -0.105 0.000 1.090 97 V HN 0.366 nan 8.190 nan 0.000 0.449 98 L N 0.987 122.076 121.223 -0.222 0.000 2.464 98 L HA 0.427 4.771 4.340 0.008 0.000 0.264 98 L C 0.229 177.049 176.870 -0.083 0.000 1.199 98 L CA -0.210 54.433 54.840 -0.328 0.000 0.818 98 L CB -0.156 41.593 42.059 -0.518 0.000 1.102 98 L HN 0.861 nan 8.230 nan 0.000 0.473 99 F N -0.449 119.407 119.950 -0.157 0.000 3.074 99 F HA -0.206 4.326 4.527 0.009 0.000 0.287 99 F C 1.172 176.924 175.800 -0.079 0.000 0.932 99 F CA 0.342 58.286 58.000 -0.094 0.000 0.995 99 F CB -1.852 37.092 39.000 -0.093 0.000 0.966 99 F HN 0.653 nan 8.300 nan 0.000 0.721 100 G N 0.779 109.591 108.800 0.020 0.000 2.525 100 G HA2 0.332 4.296 3.960 0.008 0.000 0.287 100 G HA3 0.332 4.296 3.960 0.008 0.000 0.287 100 G C 0.798 175.709 174.900 0.018 0.000 1.350 100 G CA 0.199 45.297 45.100 -0.003 0.000 1.039 100 G HN 0.298 nan 8.290 nan 0.000 0.513 101 D N -0.987 119.417 120.400 0.007 0.000 2.144 101 D HA -0.193 4.452 4.640 0.008 0.000 0.199 101 D C 2.367 178.701 176.300 0.057 0.000 0.984 101 D CA 1.951 55.969 54.000 0.030 0.000 0.834 101 D CB -0.793 40.019 40.800 0.021 0.000 0.955 101 D HN 0.354 nan 8.370 nan 0.000 0.465 102 S N -0.345 115.387 115.700 0.053 0.000 2.402 102 S HA -0.144 4.330 4.470 0.008 0.000 0.229 102 S C 1.981 176.633 174.600 0.087 0.000 1.021 102 S CA 1.435 59.688 58.200 0.090 0.000 0.974 102 S CB -1.102 62.143 63.200 0.075 0.000 0.800 102 S HN 0.313 nan 8.310 nan 0.000 0.484 103 T N 3.449 118.027 114.554 0.041 0.000 2.708 103 T HA 0.080 4.434 4.350 0.008 0.000 0.266 103 T C 1.746 176.489 174.700 0.072 0.000 1.037 103 T CA 1.490 63.615 62.100 0.041 0.000 1.146 103 T CB -0.586 68.290 68.868 0.013 0.000 0.865 103 T HN 0.327 nan 8.240 nan 0.000 0.435 104 L N 0.775 122.047 121.223 0.080 0.000 2.131 104 L HA -0.046 4.299 4.340 0.008 0.000 0.210 104 L C 3.081 180.007 176.870 0.094 0.000 1.092 104 L CA 1.053 55.943 54.840 0.084 0.000 0.759 104 L CB -0.747 41.355 42.059 0.071 0.000 0.903 104 L HN 0.260 nan 8.230 nan 0.000 0.435 105 A N 0.284 123.173 122.820 0.115 0.000 1.898 105 A HA -0.212 4.113 4.320 0.008 0.000 0.216 105 A C 2.221 179.888 177.584 0.138 0.000 1.181 105 A CA 1.561 53.701 52.037 0.171 0.000 0.620 105 A CB -0.618 18.516 19.000 0.224 0.000 0.819 105 A HN 0.328 nan 8.150 nan 0.000 0.442 106 L N 0.008 121.223 121.223 -0.013 0.000 2.012 106 L HA -0.163 4.181 4.340 0.008 0.000 0.210 106 L C 2.401 179.270 176.870 -0.001 0.000 1.073 106 L CA 2.053 56.711 54.840 -0.304 0.000 0.748 106 L CB -0.608 41.358 42.059 -0.156 0.000 0.891 106 L HN 0.338 nan 8.230 nan 0.000 0.431 107 R N -0.760 119.775 120.500 0.058 0.000 2.091 107 R HA -0.232 4.113 4.340 0.008 0.000 0.238 107 R C 2.347 178.701 176.300 0.089 0.000 1.136 107 R CA 1.898 58.046 56.100 0.080 0.000 0.959 107 R CB -0.480 29.866 30.300 0.076 0.000 0.856 107 R HN 0.623 nan 8.270 nan 0.000 0.437 108 Q N -0.021 119.846 119.800 0.111 0.000 2.079 108 Q HA -0.165 4.180 4.340 0.008 0.000 0.200 108 Q C 0.666 176.755 176.000 0.148 0.000 0.974 108 Q CA 0.975 56.846 55.803 0.114 0.000 0.840 108 Q CB -0.091 28.721 28.738 0.124 0.000 0.898 108 Q HN 0.255 nan 8.270 nan 0.000 0.430 112 E N 0.508 120.636 120.200 -0.120 0.000 2.268 112 E HA -0.059 4.295 4.350 0.008 0.000 0.195 112 E C 0.490 176.988 176.600 -0.171 0.000 0.995 112 E CA 0.959 57.294 56.400 -0.108 0.000 0.836 112 E CB -0.050 29.619 29.700 -0.051 0.000 0.763 112 E HN 0.262 nan 8.360 nan 0.000 0.491 113 N N 0.510 119.021 118.700 -0.316 0.000 2.230 113 N HA 0.065 4.809 4.740 0.008 0.000 0.202 113 N C 0.498 175.880 175.510 -0.212 0.000 1.119 113 N CA 0.697 53.553 53.050 -0.324 0.000 0.851 113 N CB 1.256 39.363 38.487 -0.633 0.000 0.990 113 N HN 0.396 nan 8.380 nan 0.000 0.497 114 G N 1.588 110.292 108.800 -0.161 0.000 2.198 114 G HA2 -0.271 3.694 3.960 0.008 0.000 0.260 114 G HA3 -0.271 3.694 3.960 0.008 0.000 0.260 114 G C -0.057 174.778 174.900 -0.108 0.000 1.025 114 G CA -0.034 45.006 45.100 -0.101 0.000 0.769 114 G HN 0.331 nan 8.290 nan 0.000 0.507 115 I N 0.589 121.065 120.570 -0.157 0.000 2.336 115 I HA 0.496 4.671 4.170 0.008 0.000 0.292 115 I C 0.507 176.535 176.117 -0.148 0.000 0.991 115 I CA -0.616 60.583 61.300 -0.167 0.000 1.227 115 I CB 1.364 39.255 38.000 -0.180 0.000 1.366 115 I HN 0.446 nan 8.210 nan 0.000 0.466 124 P HA 0.219 nan 4.420 nan 0.000 0.274 124 P C -0.139 177.171 177.300 0.018 0.000 1.231 124 P CA -0.119 62.739 63.100 -0.403 0.000 0.790 124 P CB 0.909 32.030 31.700 -0.965 0.000 0.951 125 E N 0.205 120.436 120.200 0.052 0.000 2.427 125 E HA -0.094 4.260 4.350 0.008 0.000 0.196 125 E C 0.591 177.289 176.600 0.164 0.000 1.028 125 E CA 0.750 57.219 56.400 0.115 0.000 0.864 125 E CB -0.270 29.485 29.700 0.092 0.000 0.813 125 E HN 0.531 nan 8.360 nan 0.000 0.514 126 D N -0.462 120.041 120.400 0.172 0.000 2.395 126 D HA -0.086 4.559 4.640 0.008 0.000 0.226 126 D C 0.041 176.523 176.300 0.303 0.000 1.146 126 D CA -0.282 53.846 54.000 0.213 0.000 0.830 126 D CB -0.544 40.310 40.800 0.090 0.000 0.958 126 D HN 0.122 nan 8.370 nan 0.000 0.501 127 H N 0.406 119.621 119.070 0.241 0.000 2.848 127 H HA -0.051 4.511 4.556 0.010 0.000 0.341 127 H C 0.500 175.930 175.328 0.171 0.000 1.060 127 H CA -0.100 55.990 56.048 0.069 0.000 1.444 127 H CB 0.595 30.416 29.762 0.098 0.000 1.446 127 H HN 0.034 nan 8.280 nan 0.000 0.583 128 F N 4.585 124.328 119.950 -0.346 0.000 2.087 128 F HA -0.194 4.339 4.527 0.010 0.000 0.299 128 F C 2.207 177.989 175.800 -0.029 0.000 1.100 128 F CA 2.323 60.164 58.000 -0.264 0.000 1.226 128 F CB -0.589 37.950 39.000 -0.767 0.000 0.983 128 F HN 0.683 nan 8.300 nan 0.000 0.479 129 G N -1.196 107.781 108.800 0.295 0.000 2.402 129 G HA2 -0.207 3.757 3.960 0.008 0.000 0.216 129 G HA3 -0.207 3.757 3.960 0.008 0.000 0.216 129 G C 1.779 176.803 174.900 0.206 0.000 1.162 129 G CA 0.878 46.197 45.100 0.365 0.000 0.777 129 G HN 0.437 nan 8.290 nan 0.000 0.539 130 S N 0.570 116.469 115.700 0.331 0.000 2.370 130 S HA -0.040 4.435 4.470 0.008 0.000 0.226 130 S C 2.279 176.901 174.600 0.037 0.000 1.033 130 S CA 0.856 59.103 58.200 0.079 0.000 1.011 130 S CB -0.254 63.047 63.200 0.169 0.000 0.852 130 S HN 0.298 nan 8.310 nan 0.000 0.457 131 L N 0.868 122.124 121.223 0.055 0.000 2.093 131 L HA -0.061 4.284 4.340 0.008 0.000 0.208 131 L C 2.210 179.047 176.870 -0.055 0.000 1.085 131 L CA 0.933 55.779 54.840 0.009 0.000 0.755 131 L CB -0.480 41.596 42.059 0.028 0.000 0.904 131 L HN 0.290 nan 8.230 nan 0.000 0.435 132 L N -0.721 120.418 121.223 -0.141 0.000 2.093 132 L HA -0.220 4.125 4.340 0.008 0.000 0.208 132 L C 2.447 179.305 176.870 -0.021 0.000 1.085 132 L CA 1.095 55.878 54.840 -0.095 0.000 0.755 132 L CB -0.371 41.599 42.059 -0.148 0.000 0.904 132 L HN 0.271 nan 8.230 nan 0.000 0.435 133 L N -0.868 120.347 121.223 -0.013 0.000 2.093 133 L HA -0.224 4.121 4.340 0.008 0.000 0.208 133 L C 2.530 179.436 176.870 0.060 0.000 1.085 133 L CA 0.654 55.500 54.840 0.009 0.000 0.755 133 L CB -0.456 41.568 42.059 -0.059 0.000 0.904 133 L HN 0.244 nan 8.230 nan 0.000 0.435 134 L N 0.335 121.585 121.223 0.045 0.000 2.046 134 L HA -0.140 4.204 4.340 0.008 0.000 0.208 134 L C 2.650 179.631 176.870 0.186 0.000 1.077 134 L CA 1.986 56.889 54.840 0.105 0.000 0.747 134 L CB -0.750 41.353 42.059 0.074 0.000 0.896 134 L HN 0.146 nan 8.230 nan 0.000 0.432 135 A N -0.416 122.478 122.820 0.123 0.000 1.908 135 A HA -0.156 4.168 4.320 0.008 0.000 0.218 135 A C 2.470 180.191 177.584 0.228 0.000 1.181 135 A CA 2.033 54.164 52.037 0.157 0.000 0.627 135 A CB -1.232 17.846 19.000 0.130 0.000 0.818 135 A HN 0.590 nan 8.150 nan 0.000 0.445 136 A N -1.612 121.282 122.820 0.124 0.000 1.877 136 A HA -0.189 4.135 4.320 0.008 0.000 0.216 136 A C 2.029 179.691 177.584 0.130 0.000 1.186 136 A CA 1.597 53.680 52.037 0.076 0.000 0.620 136 A CB -1.001 17.997 19.000 -0.004 0.000 0.822 136 A HN 0.859 nan 8.150 nan 0.000 0.443 137 W N 0.599 121.898 121.300 -0.002 0.000 2.338 137 W HA -0.168 4.497 4.660 0.007 0.000 0.304 137 W C 1.803 178.307 176.519 -0.025 0.000 1.212 137 W CA 1.948 59.285 57.345 -0.013 0.000 1.264 137 W CB -0.234 29.219 29.460 -0.012 0.000 1.142 137 W HN 0.271 nan 8.180 nan 0.000 0.512 138 L N 0.327 121.734 121.223 0.307 0.000 2.046 138 L HA -0.216 4.128 4.340 0.008 0.000 0.208 138 L C 2.728 179.465 176.870 -0.220 0.000 1.077 138 L CA 1.496 56.397 54.840 0.101 0.000 0.747 138 L CB -1.369 40.805 42.059 0.191 0.000 0.896 138 L HN 0.100 nan 8.230 nan 0.000 0.432 139 A N -0.197 122.540 122.820 -0.138 0.000 1.930 139 A HA -0.206 4.119 4.320 0.008 0.000 0.217 139 A C 2.135 179.557 177.584 -0.269 0.000 1.175 139 A CA 1.554 53.451 52.037 -0.233 0.000 0.627 139 A CB -0.402 18.666 19.000 0.114 0.000 0.815 139 A HN 0.451 nan 8.150 nan 0.000 0.443 140 E N -0.062 119.995 120.200 -0.238 0.000 2.268 140 E HA -0.071 4.283 4.350 0.008 0.000 0.195 140 E C 0.539 176.906 176.600 -0.389 0.000 0.995 140 E CA 0.740 56.978 56.400 -0.269 0.000 0.836 140 E CB -0.041 29.497 29.700 -0.271 0.000 0.763 140 E HN 0.537 nan 8.360 nan 0.000 0.491 141 N N 1.041 119.397 118.700 -0.573 0.000 2.273 141 N HA -0.011 4.734 4.740 0.008 0.000 0.231 141 N C -0.845 174.423 175.510 -0.404 0.000 1.134 141 N CA 0.184 52.882 53.050 -0.588 0.000 0.856 141 N CB 0.803 38.642 38.487 -1.079 0.000 1.068 141 N HN 0.027 nan 8.380 nan 0.000 0.510 142 D N 0.598 120.755 120.400 -0.405 0.000 2.945 142 D HA -0.176 4.468 4.640 0.008 0.000 0.225 142 D C -0.041 176.046 176.300 -0.354 0.000 1.158 142 D CA 0.671 54.453 54.000 -0.364 0.000 0.805 142 D CB -1.021 39.708 40.800 -0.120 0.000 1.098 142 D HN 0.450 nan 8.370 nan 0.000 0.426 143 R N 0.424 120.675 120.500 -0.416 0.000 4.017 143 R HA 0.138 4.482 4.340 0.008 0.000 0.272 143 R C 1.223 177.404 176.300 -0.198 0.000 1.516 143 R CA -0.443 55.540 56.100 -0.194 0.000 1.519 143 R CB 0.263 30.517 30.300 -0.076 0.000 1.422 143 R HN 0.289 nan 8.270 nan 0.000 0.719 144 H N -0.013 119.038 119.070 -0.032 0.000 2.389 144 H HA -0.135 4.425 4.556 0.007 0.000 0.299 144 H C 1.819 177.122 175.328 -0.042 0.000 1.081 144 H CA 1.287 57.287 56.048 -0.081 0.000 1.345 144 H CB 0.216 29.919 29.762 -0.097 0.000 1.393 144 H HN 0.532 nan 8.280 nan 0.000 0.520 145 H N 1.341 120.428 119.070 0.029 0.000 2.319 145 H HA -0.127 4.435 4.556 0.009 0.000 0.299 145 H C 1.528 176.854 175.328 -0.003 0.000 1.092 145 H CA 1.640 57.685 56.048 -0.005 0.000 1.302 145 H CB 0.540 30.311 29.762 0.014 0.000 1.373 145 H HN 0.356 nan 8.280 nan 0.000 0.497 146 E N -0.051 120.198 120.200 0.082 0.000 2.072 146 E HA -0.141 4.214 4.350 0.008 0.000 0.191 146 E C 2.575 179.274 176.600 0.166 0.000 0.985 146 E CA 1.011 57.521 56.400 0.184 0.000 0.801 146 E CB -0.465 29.345 29.700 0.183 0.000 0.750 146 E HN 0.354 nan 8.360 nan 0.000 0.452 147 C N 1.313 120.628 119.300 0.024 0.000 2.413 147 C HA -0.171 4.293 4.460 0.008 0.000 0.276 147 C C 2.323 177.171 174.990 -0.236 0.000 1.236 147 C CA 1.060 60.031 59.018 -0.079 0.000 1.735 147 C CB -0.717 26.925 27.740 -0.162 0.000 2.031 147 C HN 0.418 nan 8.230 nan 0.000 0.474 148 E N -0.292 119.742 120.200 -0.276 0.000 2.106 148 E HA -0.230 4.125 4.350 0.008 0.000 0.192 148 E C 2.293 178.566 176.600 -0.544 0.000 0.984 148 E CA 1.286 57.471 56.400 -0.359 0.000 0.806 148 E CB -0.361 29.169 29.700 -0.284 0.000 0.750 148 E HN 0.754 nan 8.360 nan 0.000 0.458 149 Q N 0.437 119.842 119.800 -0.658 0.000 2.084 149 Q HA -0.165 4.179 4.340 0.008 0.000 0.202 149 Q C 2.354 177.763 176.000 -0.985 0.000 0.978 149 Q CA 0.856 55.967 55.803 -1.153 0.000 0.844 149 Q CB -0.169 27.988 28.738 -0.967 0.000 0.898 149 Q HN 0.148 nan 8.270 nan 0.000 0.426 150 L N 0.813 121.589 121.223 -0.745 0.000 2.013 150 L HA -0.221 4.124 4.340 0.008 0.000 0.212 150 L C 1.954 178.534 176.870 -0.484 0.000 1.073 150 L CA 1.732 56.166 54.840 -0.677 0.000 0.753 150 L CB -0.482 41.359 42.059 -0.362 0.000 0.890 150 L HN 0.199 nan 8.230 nan 0.000 0.432 151 L N -0.931 119.971 121.223 -0.534 0.000 1.994 151 L HA -0.173 4.172 4.340 0.008 0.000 0.208 151 L C 2.673 179.121 176.870 -0.703 0.000 1.071 151 L CA 1.316 55.681 54.840 -0.791 0.000 0.745 151 L CB -1.033 40.504 42.059 -0.870 0.000 0.892 151 L HN 0.365 nan 8.230 nan 0.000 0.431 152 A N -0.860 121.668 122.820 -0.486 0.000 1.933 152 A HA -0.197 4.127 4.320 0.008 0.000 0.218 152 A C 1.845 179.439 177.584 0.017 0.000 1.175 152 A CA 1.519 53.443 52.037 -0.189 0.000 0.628 152 A CB -0.551 18.277 19.000 -0.286 0.000 0.814 152 A HN 0.562 nan 8.150 nan 0.000 0.444 153 W N -2.286 118.795 121.300 -0.365 0.000 2.842 153 W HA 0.263 4.925 4.660 0.005 0.000 0.267 153 W C 1.531 177.653 176.519 -0.662 0.000 1.219 153 W CA 0.524 57.543 57.345 -0.543 0.000 1.458 153 W CB -0.427 28.561 29.460 -0.787 0.000 1.006 153 W HN 0.469 nan 8.180 nan 0.000 0.603 154 H N -1.688 117.398 119.070 0.026 0.000 3.241 154 H HA 0.205 4.766 4.556 0.008 0.000 0.260 154 H C 1.410 176.864 175.328 0.209 0.000 1.084 154 H CA 0.316 56.416 56.048 0.087 0.000 1.203 154 H CB 0.630 30.346 29.762 -0.076 0.000 1.524 154 H HN 0.063 nan 8.280 nan 0.000 0.521 155 L N -0.685 120.565 121.223 0.045 0.000 2.675 155 L HA 0.158 4.503 4.340 0.008 0.000 0.178 155 L C 1.455 178.197 176.870 -0.212 0.000 1.135 155 L CA 0.725 55.465 54.840 -0.166 0.000 0.855 155 L CB -0.579 41.296 42.059 -0.306 0.000 1.235 155 L HN -0.175 nan 8.230 nan 0.000 0.499 156 F N 1.120 121.002 119.950 -0.113 0.000 2.250 156 F HA 0.002 4.534 4.527 0.009 0.000 0.301 156 F C -0.508 175.271 175.800 -0.035 0.000 1.077 156 F CA 0.426 58.375 58.000 -0.086 0.000 1.348 156 F CB -2.474 36.519 39.000 -0.011 0.000 1.040 156 F HN 0.206 nan 8.300 nan 0.000 0.509 157 P HA -0.164 nan 4.420 nan 0.000 0.219 157 P C 1.432 178.903 177.300 0.285 0.000 1.146 157 P CA 1.743 64.985 63.100 0.237 0.000 0.808 157 P CB -0.248 31.607 31.700 0.258 0.000 0.779 158 W N -2.155 119.215 121.300 0.117 0.000 2.773 158 W HA 0.294 4.954 4.660 -0.001 0.000 0.297 158 W C 1.268 177.754 176.519 -0.055 0.000 1.050 158 W CA 0.628 57.997 57.345 0.040 0.000 1.467 158 W CB -1.175 28.350 29.460 0.108 0.000 0.977 158 W HN -0.041 nan 8.180 nan 0.000 0.573 159 S N 1.444 116.865 115.700 -0.464 0.000 2.383 159 S HA -0.165 4.310 4.470 0.008 0.000 0.227 159 S C 1.778 176.235 174.600 -0.238 0.000 1.026 159 S CA 1.686 59.598 58.200 -0.480 0.000 0.981 159 S CB -0.807 62.254 63.200 -0.232 0.000 0.818 159 S HN 0.121 nan 8.310 nan 0.000 0.472 160 S N 1.876 117.474 115.700 -0.169 0.000 2.383 160 S HA 0.007 4.482 4.470 0.008 0.000 0.227 160 S C 1.953 176.427 174.600 -0.210 0.000 1.026 160 S CA 1.291 59.385 58.200 -0.176 0.000 0.981 160 S CB -0.374 62.744 63.200 -0.136 0.000 0.818 160 S HN 0.576 nan 8.310 nan 0.000 0.472 161 R N 1.551 121.927 120.500 -0.207 0.000 2.062 161 R HA -0.018 4.327 4.340 0.008 0.000 0.231 161 R C 1.867 177.840 176.300 -0.546 0.000 1.136 161 R CA 1.514 57.452 56.100 -0.271 0.000 0.948 161 R CB -1.237 28.963 30.300 -0.166 0.000 0.845 161 R HN 0.398 nan 8.270 nan 0.000 0.430 162 F N 0.718 120.109 119.950 -0.930 0.000 2.091 162 F HA -0.164 4.367 4.527 0.006 0.000 0.299 162 F C 1.623 177.139 175.800 -0.474 0.000 1.103 162 F CA 1.779 59.177 58.000 -1.003 0.000 1.228 162 F CB -0.508 38.038 39.000 -0.757 0.000 0.984 162 F HN 0.077 nan 8.300 nan 0.000 0.477 163 L N 0.004 120.708 121.223 -0.866 0.000 2.093 163 L HA -0.186 4.158 4.340 0.008 0.000 0.208 163 L C 2.248 178.895 176.870 -0.373 0.000 1.085 163 L CA 1.330 55.725 54.840 -0.743 0.000 0.755 163 L CB -0.855 40.923 42.059 -0.468 0.000 0.904 163 L HN 0.094 nan 8.230 nan 0.000 0.435 164 D N -0.281 119.952 120.400 -0.279 0.000 2.097 164 D HA -0.156 4.488 4.640 0.008 0.000 0.195 164 D C 2.316 178.567 176.300 -0.082 0.000 0.989 164 D CA 1.215 55.126 54.000 -0.148 0.000 0.827 164 D CB -0.211 40.523 40.800 -0.111 0.000 0.966 164 D HN 0.082 nan 8.370 nan 0.000 0.456 165 V N 0.719 120.584 119.914 -0.081 0.000 2.358 165 V HA -0.213 3.911 4.120 0.008 0.000 0.246 165 V C 2.172 178.317 176.094 0.085 0.000 1.047 165 V CA 1.204 63.552 62.300 0.080 0.000 1.035 165 V CB -0.579 31.343 31.823 0.164 0.000 0.658 165 V HN 0.082 nan 8.190 nan 0.000 0.452 166 F N 0.545 120.336 119.950 -0.265 0.000 2.102 166 F HA -0.175 4.355 4.527 0.004 0.000 0.298 166 F C 2.111 177.834 175.800 -0.128 0.000 1.105 166 F CA 1.689 59.534 58.000 -0.259 0.000 1.239 166 F CB -0.205 38.422 39.000 -0.622 0.000 0.991 166 F HN 0.040 nan 8.300 nan 0.000 0.474 167 I N 0.119 120.652 120.570 -0.061 0.000 2.226 167 I HA -0.304 3.871 4.170 0.008 0.000 0.245 167 I C 1.882 177.907 176.117 -0.154 0.000 1.100 167 I CA 1.591 62.827 61.300 -0.108 0.000 1.374 167 I CB -0.532 37.427 38.000 -0.068 0.000 1.057 167 I HN 0.070 nan 8.210 nan 0.000 0.413 168 D N -0.548 119.787 120.400 -0.107 0.000 2.224 168 D HA -0.123 4.521 4.640 0.008 0.000 0.205 168 D C 1.783 177.859 176.300 -0.373 0.000 0.965 168 D CA 1.303 55.185 54.000 -0.196 0.000 0.852 168 D CB -0.066 40.661 40.800 -0.122 0.000 0.947 168 D HN 0.463 nan 8.370 nan 0.000 0.494 169 H N -1.296 117.677 119.070 -0.162 0.000 2.893 169 H HA 0.403 4.960 4.556 0.002 0.000 0.270 169 H C 1.671 176.857 175.328 -0.236 0.000 1.095 169 H CA 0.298 56.254 56.048 -0.153 0.000 1.186 169 H CB 0.854 30.561 29.762 -0.092 0.000 1.562 169 H HN 0.016 nan 8.280 nan 0.000 0.536 170 A N 1.006 123.640 122.820 -0.311 0.000 1.883 170 A HA -0.064 4.261 4.320 0.008 0.000 0.217 170 A C 2.292 179.783 177.584 -0.155 0.000 1.186 170 A CA 1.883 53.661 52.037 -0.431 0.000 0.624 170 A CB -0.958 17.668 19.000 -0.623 0.000 0.822 170 A HN 0.510 nan 8.150 nan 0.000 0.444 171 G N -2.404 106.332 108.800 -0.107 0.000 2.166 171 G HA2 -0.294 3.670 3.960 0.008 0.000 0.260 171 G HA3 -0.294 3.670 3.960 0.008 0.000 0.260 171 G C 0.163 175.082 174.900 0.032 0.000 0.986 171 G CA 0.771 45.843 45.100 -0.046 0.000 0.683 171 G HN 1.124 nan 8.290 nan 0.000 0.527 172 H N -0.167 118.908 119.070 0.008 0.000 2.609 172 H HA 0.434 4.995 4.556 0.007 0.000 0.344 172 H C -1.869 173.503 175.328 0.074 0.000 1.040 172 H CA -1.510 54.587 56.048 0.083 0.000 1.216 172 H CB 2.366 32.260 29.762 0.220 0.000 1.529 172 H HN -0.027 nan 8.280 nan 0.000 0.519 173 P HA -0.155 nan 4.420 nan 0.000 0.216 173 P C 1.487 178.874 177.300 0.144 0.000 1.150 173 P CA 0.952 64.081 63.100 0.049 0.000 0.837 173 P CB -0.066 31.616 31.700 -0.030 0.000 0.786 174 F N -1.158 118.978 119.950 0.309 0.000 2.102 174 F HA -0.229 4.303 4.527 0.008 0.000 0.298 174 F C 1.998 177.691 175.800 -0.179 0.000 1.105 174 F CA 1.609 59.635 58.000 0.043 0.000 1.239 174 F CB -0.617 38.339 39.000 -0.074 0.000 0.991 174 F HN -0.147 nan 8.300 nan 0.000 0.474 175 Y N 0.112 120.595 120.300 0.304 0.000 2.337 175 Y HA -0.117 4.437 4.550 0.007 0.000 0.293 175 Y C 2.640 178.557 175.900 0.029 0.000 1.123 175 Y CA 1.449 59.678 58.100 0.216 0.000 1.201 175 Y CB -0.958 37.685 38.460 0.306 0.000 1.011 175 Y HN 0.188 nan 8.280 nan 0.000 0.545 176 Q N 0.165 119.977 119.800 0.020 0.000 2.050 176 Q HA -0.215 4.130 4.340 0.008 0.000 0.202 176 Q C 2.398 178.278 176.000 -0.199 0.000 0.980 176 Q CA 1.632 57.377 55.803 -0.098 0.000 0.840 176 Q CB -0.213 28.456 28.738 -0.117 0.000 0.898 176 Q HN 0.475 nan 8.270 nan 0.000 0.424 177 A N 0.644 123.202 122.820 -0.437 0.000 1.902 177 A HA -0.180 4.144 4.320 0.008 0.000 0.217 177 A C 1.970 179.037 177.584 -0.862 0.000 1.181 177 A CA 1.311 52.838 52.037 -0.849 0.000 0.623 177 A CB -0.734 17.325 19.000 -1.568 0.000 0.818 177 A HN 0.484 nan 8.150 nan 0.000 0.443 178 L N 0.197 121.020 121.223 -0.666 0.000 2.046 178 L HA -0.034 4.311 4.340 0.008 0.000 0.208 178 L C 2.377 179.319 176.870 0.119 0.000 1.077 178 L CA 2.381 57.122 54.840 -0.166 0.000 0.747 178 L CB -1.112 40.878 42.059 -0.114 0.000 0.896 178 L HN 0.295 nan 8.230 nan 0.000 0.432 179 G N -1.442 107.504 108.800 0.243 0.000 2.421 179 G HA2 -0.285 3.680 3.960 0.008 0.000 0.216 179 G HA3 -0.285 3.680 3.960 0.008 0.000 0.216 179 G C 1.457 176.406 174.900 0.082 0.000 1.171 179 G CA 0.824 46.114 45.100 0.317 0.000 0.775 179 G HN 0.553 nan 8.290 nan 0.000 0.543 180 Q N -0.671 119.109 119.800 -0.033 0.000 2.079 180 Q HA -0.006 4.338 4.340 0.008 0.000 0.200 180 Q C 2.489 178.450 176.000 -0.065 0.000 0.974 180 Q CA 0.971 56.726 55.803 -0.079 0.000 0.840 180 Q CB -0.263 28.395 28.738 -0.133 0.000 0.898 180 Q HN 0.401 nan 8.270 nan 0.000 0.430 181 L N 0.735 121.912 121.223 -0.076 0.000 2.017 181 L HA -0.162 4.182 4.340 0.008 0.000 0.208 181 L C 2.169 179.058 176.870 0.031 0.000 1.073 181 L CA 2.111 56.920 54.840 -0.052 0.000 0.745 181 L CB -0.800 41.212 42.059 -0.079 0.000 0.894 181 L HN 0.149 nan 8.230 nan 0.000 0.432 182 A N -0.446 122.442 122.820 0.113 0.000 1.902 182 A HA -0.251 4.074 4.320 0.008 0.000 0.217 182 A C 2.547 180.130 177.584 -0.002 0.000 1.181 182 A CA 1.810 53.932 52.037 0.142 0.000 0.623 182 A CB -0.702 18.499 19.000 0.335 0.000 0.818 182 A HN 0.516 nan 8.150 nan 0.000 0.443 183 R N -0.216 120.266 120.500 -0.030 0.000 2.083 183 R HA -0.105 4.240 4.340 0.008 0.000 0.237 183 R C 1.997 178.229 176.300 -0.113 0.000 1.137 183 R CA 1.772 57.816 56.100 -0.093 0.000 0.951 183 R CB -0.458 29.785 30.300 -0.095 0.000 0.851 183 R HN 0.522 nan 8.270 nan 0.000 0.434 184 L N -0.044 121.133 121.223 -0.077 0.000 2.046 184 L HA -0.144 4.201 4.340 0.008 0.000 0.208 184 L C 2.493 179.309 176.870 -0.090 0.000 1.077 184 L CA 1.748 56.551 54.840 -0.062 0.000 0.747 184 L CB -0.509 41.541 42.059 -0.015 0.000 0.896 184 L HN 0.279 nan 8.230 nan 0.000 0.432 185 T N -0.086 114.403 114.554 -0.109 0.000 2.770 185 T HA -0.109 4.246 4.350 0.008 0.000 0.263 185 T C 1.858 176.098 174.700 -0.768 0.000 1.039 185 T CA 1.017 62.960 62.100 -0.262 0.000 1.142 185 T CB -0.160 68.649 68.868 -0.098 0.000 0.868 185 T HN 0.028 nan 8.240 nan 0.000 0.435 186 L N 1.208 122.015 121.223 -0.693 0.000 2.131 186 L HA 0.079 4.424 4.340 0.008 0.000 0.210 186 L C 2.734 179.369 176.870 -0.392 0.000 1.092 186 L CA 1.227 55.707 54.840 -0.599 0.000 0.759 186 L CB -0.988 40.929 42.059 -0.236 0.000 0.903 186 L HN 0.227 nan 8.230 nan 0.000 0.435 187 A N -1.245 121.392 122.820 -0.304 0.000 1.930 187 A HA -0.269 4.056 4.320 0.008 0.000 0.217 187 A C 2.312 179.824 177.584 -0.120 0.000 1.175 187 A CA 1.670 53.572 52.037 -0.225 0.000 0.627 187 A CB -0.510 18.396 19.000 -0.156 0.000 0.815 187 A HN 0.494 nan 8.150 nan 0.000 0.443 188 Q N -1.365 118.386 119.800 -0.082 0.000 2.084 188 Q HA -0.201 4.144 4.340 0.008 0.000 0.202 188 Q C 1.863 177.993 176.000 0.217 0.000 0.978 188 Q CA 1.824 57.659 55.803 0.053 0.000 0.844 188 Q CB -0.193 28.593 28.738 0.080 0.000 0.898 188 Q HN 0.817 nan 8.270 nan 0.000 0.426 189 W N 0.867 122.234 121.300 0.110 0.000 2.358 189 W HA -0.143 4.522 4.660 0.009 0.000 0.303 189 W C 2.191 178.793 176.519 0.139 0.000 1.208 189 W CA 0.996 58.459 57.345 0.196 0.000 1.274 189 W CB -1.167 28.546 29.460 0.422 0.000 1.138 189 W HN 0.391 nan 8.180 nan 0.000 0.515 190 Q N 0.237 120.148 119.800 0.185 0.000 2.124 190 Q HA -0.145 4.200 4.340 0.008 0.000 0.202 190 Q C 2.242 178.274 176.000 0.054 0.000 0.977 190 Q CA 2.269 58.064 55.803 -0.013 0.000 0.850 190 Q CB -0.343 28.091 28.738 -0.505 0.000 0.901 190 Q HN 0.109 nan 8.270 nan 0.000 0.429 191 A N 0.112 122.957 122.820 0.042 0.000 2.067 191 A HA -0.156 4.169 4.320 0.008 0.000 0.219 191 A C 1.642 179.265 177.584 0.064 0.000 1.158 191 A CA 1.238 53.298 52.037 0.039 0.000 0.661 191 A CB -0.147 18.869 19.000 0.028 0.000 0.801 191 A HN 0.518 nan 8.150 nan 0.000 0.452 192 Q N -1.164 118.696 119.800 0.101 0.000 2.356 192 Q HA 0.242 4.587 4.340 0.008 0.000 0.205 192 Q C -0.473 175.562 176.000 0.058 0.000 0.901 192 Q CA -0.522 55.328 55.803 0.079 0.000 0.938 192 Q CB 0.165 28.960 28.738 0.094 0.000 1.081 192 Q HN 0.432 nan 8.270 nan 0.000 0.517 193 L N 1.346 122.621 121.223 0.087 0.000 2.514 193 L HA -0.092 4.253 4.340 0.008 0.000 0.280 193 L C 1.128 178.015 176.870 0.029 0.000 1.223 193 L CA 0.466 55.340 54.840 0.057 0.000 0.864 193 L CB 0.428 42.557 42.059 0.116 0.000 1.118 193 L HN 0.155 nan 8.230 nan 0.000 0.494 194 I N 3.953 124.522 120.570 -0.000 0.000 2.439 194 I HA -0.090 4.084 4.170 0.008 0.000 0.251 194 I C 0.867 177.000 176.117 0.027 0.000 1.139 194 I CA 1.057 62.363 61.300 0.011 0.000 1.438 194 I CB -0.809 37.194 38.000 0.005 0.000 1.085 194 I HN 0.502 nan 8.210 nan 0.000 0.427 195 I N -0.368 120.211 120.570 0.015 0.000 2.648 195 I HA 0.491 4.666 4.170 0.008 0.000 0.304 195 I C -2.550 173.612 176.117 0.075 0.000 1.009 195 I CA -2.136 59.192 61.300 0.048 0.000 1.114 195 I CB 1.445 39.459 38.000 0.025 0.000 1.293 195 I HN -0.218 nan 8.210 nan 0.000 0.449 196 P HA 0.142 nan 4.420 nan 0.000 0.274 196 P C -0.338 177.065 177.300 0.172 0.000 1.237 196 P CA -0.268 62.906 63.100 0.124 0.000 0.793 196 P CB 1.262 33.027 31.700 0.109 0.000 0.977 197 V N 1.563 121.578 119.914 0.168 0.000 2.655 197 V HA 0.169 4.294 4.120 0.008 0.000 0.300 197 V C 1.135 177.342 176.094 0.187 0.000 1.044 197 V CA -0.211 62.213 62.300 0.207 0.000 1.095 197 V CB 0.086 32.029 31.823 0.199 0.000 0.952 197 V HN 0.758 nan 8.190 nan 0.000 0.485 198 A N 4.953 127.908 122.820 0.225 0.000 2.520 198 A HA 0.362 4.687 4.320 0.008 0.000 0.245 198 A C 0.014 177.654 177.584 0.094 0.000 1.072 198 A CA 0.086 52.196 52.037 0.121 0.000 0.761 198 A CB 0.400 19.433 19.000 0.055 0.000 1.004 198 A HN 1.115 nan 8.150 nan 0.000 0.499 199 V N 4.253 124.201 119.914 0.058 0.000 2.368 199 V HA 0.473 4.597 4.120 0.008 0.000 0.266 199 V C -0.137 175.982 176.094 0.042 0.000 1.045 199 V CA -0.193 62.137 62.300 0.051 0.000 0.899 199 V CB 0.224 32.068 31.823 0.035 0.000 1.006 199 V HN 0.856 nan 8.190 nan 0.000 0.470 200 K N 6.488 126.925 120.400 0.061 0.000 2.371 200 K HA 0.620 4.945 4.320 0.008 0.000 0.251 200 K C -2.702 173.917 176.600 0.032 0.000 0.934 200 K CA -1.826 54.499 56.287 0.063 0.000 0.798 200 K CB 1.867 34.434 32.500 0.111 0.000 1.204 200 K HN 0.446 nan 8.250 nan 0.000 0.427 201 P HA 0.062 nan 4.420 nan 0.000 0.266 201 P C -1.010 176.157 177.300 -0.221 0.000 1.195 201 P CA 0.011 62.992 63.100 -0.200 0.000 0.768 201 P CB 0.445 31.949 31.700 -0.326 0.000 0.838 202 L N 2.714 123.777 121.223 -0.266 0.000 2.341 202 L HA 0.384 4.728 4.340 0.008 0.000 0.278 202 L C 0.516 177.257 176.870 -0.215 0.000 1.005 202 L CA -0.415 54.391 54.840 -0.057 0.000 0.818 202 L CB 1.212 43.336 42.059 0.108 0.000 1.259 202 L HN 0.363 nan 8.230 nan 0.000 0.418 203 F N 1.052 121.097 119.950 0.159 0.000 2.704 203 F HA 0.323 4.865 4.527 0.025 0.000 0.304 203 F C 1.090 176.932 175.800 0.070 0.000 1.094 203 F CA -0.166 57.885 58.000 0.084 0.000 1.275 203 F CB 0.416 39.437 39.000 0.034 0.000 1.073 203 F HN 0.343 nan 8.300 nan 0.000 0.586 204 R N 0.000 120.666 120.500 0.277 0.000 2.786 204 R HA 0.000 4.345 4.340 0.008 0.000 0.208 204 R CA 0.000 56.208 56.100 0.180 0.000 0.921 204 R CB 0.000 30.202 30.300 -0.163 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535