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 3hcb_1_B DATA FIRST_RESID 14 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ DATA SEQUENCE TFATGEVSGR TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW DATA SEQUENCE LQEEPGAFNW SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ DATA SEQUENCE PLGAGSPAPL PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL DATA SEQUENCE IGALEESWYL AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ DATA SEQUENCE TGVDDVKGVF FAWAQKVG 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.306 177.300 0.009 0.000 1.155 14 P CA 0.000 63.105 63.100 0.009 0.000 0.800 14 P CB 0.000 31.705 31.700 0.008 0.000 0.726 15 D N -0.163 120.241 120.400 0.006 0.000 2.193 15 D HA 0.444 5.084 4.640 -0.000 0.000 0.244 15 D C 0.945 177.244 176.300 -0.001 0.000 1.064 15 D CA 0.167 54.170 54.000 0.005 0.000 0.845 15 D CB 1.793 42.595 40.800 0.004 0.000 1.148 15 D HN 0.384 nan 8.370 nan 0.000 0.464 16 S N 2.598 118.296 115.700 -0.003 0.000 2.439 16 S HA 0.053 4.522 4.470 -0.000 0.000 0.224 16 S C 2.044 176.621 174.600 -0.038 0.000 1.029 16 S CA 0.560 58.747 58.200 -0.022 0.000 0.946 16 S CB -0.207 62.989 63.200 -0.008 0.000 0.797 16 S HN 0.453 nan 8.310 nan 0.000 0.504 17 A N 3.616 126.425 122.820 -0.017 0.000 1.896 17 A HA -0.053 4.266 4.320 -0.000 0.000 0.220 17 A C 0.210 177.784 177.584 -0.016 0.000 1.206 17 A CA 2.081 54.110 52.037 -0.013 0.000 0.647 17 A CB -2.087 16.914 19.000 0.002 0.000 0.828 17 A HN 0.546 nan 8.150 nan 0.000 0.455 18 P HA -0.109 nan 4.420 nan 0.000 0.215 18 P C 1.788 179.079 177.300 -0.014 0.000 1.157 18 P CA 1.793 64.889 63.100 -0.006 0.000 0.868 18 P CB -0.479 31.219 31.700 -0.003 0.000 0.788 19 G N -0.179 108.602 108.800 -0.031 0.000 2.421 19 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 19 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 19 G C 1.550 176.408 174.900 -0.069 0.000 1.171 19 G CA 0.682 45.757 45.100 -0.042 0.000 0.775 19 G HN 0.307 nan 8.290 nan 0.000 0.543 20 Q N 0.227 119.948 119.800 -0.131 0.000 2.135 20 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 20 Q C 2.936 178.918 176.000 -0.030 0.000 0.981 20 Q CA 1.314 57.018 55.803 -0.164 0.000 0.856 20 Q CB -0.269 28.358 28.738 -0.185 0.000 0.902 20 Q HN 0.501 nan 8.270 nan 0.000 0.425 21 A N 0.877 123.696 122.820 -0.002 0.000 1.968 21 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 21 A C 2.273 179.886 177.584 0.048 0.000 1.169 21 A CA 1.235 53.295 52.037 0.038 0.000 0.638 21 A CB -0.571 18.448 19.000 0.033 0.000 0.812 21 A HN 0.381 nan 8.150 nan 0.000 0.446 22 A N -0.276 122.563 122.820 0.031 0.000 1.877 22 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 22 A C 2.230 179.849 177.584 0.060 0.000 1.186 22 A CA 1.882 53.941 52.037 0.037 0.000 0.620 22 A CB -1.022 17.993 19.000 0.024 0.000 0.822 22 A HN 0.367 nan 8.150 nan 0.000 0.443 23 V N -0.036 119.921 119.914 0.072 0.000 2.233 23 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 23 V C 3.097 179.307 176.094 0.193 0.000 1.050 23 V CA 2.100 64.486 62.300 0.143 0.000 1.010 23 V CB -1.454 30.460 31.823 0.152 0.000 0.637 23 V HN 0.637 nan 8.190 nan 0.000 0.444 24 A N -0.443 122.445 122.820 0.113 0.000 1.903 24 A HA -0.322 3.997 4.320 -0.000 0.000 0.219 24 A C 2.574 180.305 177.584 0.246 0.000 1.191 24 A CA 2.726 54.874 52.037 0.185 0.000 0.638 24 A CB -1.024 18.105 19.000 0.215 0.000 0.823 24 A HN 0.520 nan 8.150 nan 0.000 0.451 25 S N -0.553 115.242 115.700 0.157 0.000 2.353 25 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 25 S C 2.229 176.897 174.600 0.113 0.000 1.035 25 S CA 1.897 60.170 58.200 0.122 0.000 1.025 25 S CB -0.621 62.624 63.200 0.075 0.000 0.902 25 S HN 0.976 nan 8.310 nan 0.000 0.440 26 A N -0.123 122.742 122.820 0.075 0.000 1.908 26 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 26 A C 1.924 179.503 177.584 -0.008 0.000 1.181 26 A CA 1.720 53.750 52.037 -0.011 0.000 0.627 26 A CB -1.214 17.724 19.000 -0.103 0.000 0.818 26 A HN 0.740 nan 8.150 nan 0.000 0.445 27 Y N -0.042 120.331 120.300 0.121 0.000 2.639 27 Y HA -0.105 4.444 4.550 -0.000 0.000 0.297 27 Y C 2.327 178.355 175.900 0.213 0.000 1.151 27 Y CA 0.964 59.167 58.100 0.172 0.000 1.335 27 Y CB 0.167 38.696 38.460 0.116 0.000 0.994 27 Y HN 0.318 nan 8.280 nan 0.000 0.548 28 Q N -0.159 119.805 119.800 0.274 0.000 2.436 28 Q HA -0.030 4.309 4.340 -0.000 0.000 0.209 28 Q C 1.501 177.602 176.000 0.169 0.000 0.965 28 Q CA 0.978 56.905 55.803 0.207 0.000 0.910 28 Q CB -0.013 28.815 28.738 0.149 0.000 0.980 28 Q HN 0.505 nan 8.270 nan 0.000 0.491 29 R N -0.984 119.606 120.500 0.149 0.000 2.362 29 R HA 0.142 4.482 4.340 -0.000 0.000 0.227 29 R C -0.025 176.350 176.300 0.126 0.000 0.905 29 R CA -0.428 55.732 56.100 0.100 0.000 1.067 29 R CB 0.222 30.543 30.300 0.034 0.000 1.078 29 R HN 0.048 nan 8.270 nan 0.000 0.516 30 F N 3.042 123.028 119.950 0.060 0.000 2.571 30 F HA -0.053 4.474 4.527 -0.001 0.000 0.390 30 F C 0.025 175.889 175.800 0.107 0.000 1.043 30 F CA 0.447 58.501 58.000 0.090 0.000 1.164 30 F CB 0.387 39.522 39.000 0.225 0.000 1.049 30 F HN -0.078 nan 8.300 nan 0.000 0.552 31 E N 8.656 128.676 120.200 -0.300 0.000 2.073 31 E HA 0.154 4.504 4.350 -0.000 0.000 0.269 31 E C -1.864 174.593 176.600 -0.238 0.000 0.917 31 E CA -1.737 54.575 56.400 -0.146 0.000 0.757 31 E CB 1.142 30.795 29.700 -0.079 0.000 1.111 31 E HN 0.457 nan 8.360 nan 0.000 0.410 32 P HA -0.245 nan 4.420 nan 0.000 0.216 32 P C 1.265 178.648 177.300 0.139 0.000 1.157 32 P CA 1.111 64.326 63.100 0.191 0.000 0.880 32 P CB 0.294 32.153 31.700 0.264 0.000 0.791 33 R N -0.716 119.844 120.500 0.099 0.000 2.081 33 R HA -0.029 4.310 4.340 -0.000 0.000 0.235 33 R C 2.202 178.542 176.300 0.066 0.000 1.131 33 R CA 1.802 57.961 56.100 0.098 0.000 0.960 33 R CB -1.660 28.694 30.300 0.090 0.000 0.856 33 R HN 0.182 nan 8.270 nan 0.000 0.436 34 A N -0.350 122.484 122.820 0.023 0.000 1.929 34 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 34 A C 2.058 179.648 177.584 0.011 0.000 1.176 34 A CA 0.935 52.974 52.037 0.003 0.000 0.628 34 A CB -0.637 18.347 19.000 -0.027 0.000 0.816 34 A HN 0.390 nan 8.150 nan 0.000 0.444 35 Y N 0.605 120.827 120.300 -0.129 0.000 2.145 35 Y HA -0.171 4.378 4.550 -0.001 0.000 0.286 35 Y C 1.921 177.838 175.900 0.028 0.000 1.145 35 Y CA 1.828 59.891 58.100 -0.062 0.000 1.148 35 Y CB -0.361 38.035 38.460 -0.107 0.000 0.981 35 Y HN 0.215 nan 8.280 nan 0.000 0.507 36 L N 0.181 121.411 121.223 0.012 0.000 1.989 36 L HA -0.278 4.062 4.340 -0.000 0.000 0.211 36 L C 2.789 179.611 176.870 -0.081 0.000 1.071 36 L CA 2.100 56.855 54.840 -0.141 0.000 0.749 36 L CB -0.655 41.239 42.059 -0.275 0.000 0.890 36 L HN 0.192 nan 8.230 nan 0.000 0.431 37 R N 0.231 120.733 120.500 0.004 0.000 2.091 37 R HA -0.196 4.143 4.340 -0.000 0.000 0.238 37 R C 2.014 178.271 176.300 -0.071 0.000 1.136 37 R CA 2.008 58.117 56.100 0.016 0.000 0.959 37 R CB -0.218 30.097 30.300 0.026 0.000 0.856 37 R HN 0.363 nan 8.270 nan 0.000 0.437 38 N N 0.299 118.919 118.700 -0.132 0.000 2.244 38 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 38 N C 0.800 176.125 175.510 -0.308 0.000 1.016 38 N CA 1.315 54.261 53.050 -0.174 0.000 0.866 38 N CB -0.120 38.289 38.487 -0.131 0.000 0.980 38 N HN 0.403 nan 8.380 nan 0.000 0.430 39 N N -1.365 117.034 118.700 -0.502 0.000 2.382 39 N HA 0.093 4.833 4.740 -0.000 0.000 0.200 39 N C 0.365 175.276 175.510 -0.999 0.000 1.122 39 N CA 0.263 52.803 53.050 -0.851 0.000 0.870 39 N CB 0.467 38.185 38.487 -1.282 0.000 1.176 39 N HN 0.287 nan 8.380 nan 0.000 0.474 40 Y N 0.536 120.697 120.300 -0.231 0.000 2.471 40 Y HA 0.485 5.035 4.550 -0.000 0.000 0.249 40 Y C 0.914 176.885 175.900 0.118 0.000 1.116 40 Y CA -0.498 57.556 58.100 -0.077 0.000 1.240 40 Y CB 0.689 38.953 38.460 -0.326 0.000 1.251 40 Y HN -0.099 nan 8.280 nan 0.000 0.527 41 A N 1.016 123.912 122.820 0.126 0.000 2.252 41 A HA 0.608 4.927 4.320 -0.000 0.000 0.305 41 A C -2.579 175.004 177.584 -0.002 0.000 1.097 41 A CA -1.707 50.381 52.037 0.085 0.000 0.849 41 A CB 0.087 19.124 19.000 0.060 0.000 1.142 41 A HN -0.114 nan 8.150 nan 0.000 0.499 42 P HA 0.203 nan 4.420 nan 0.000 0.274 42 P C -1.724 175.553 177.300 -0.038 0.000 1.237 42 P CA -0.947 62.132 63.100 -0.035 0.000 0.793 42 P CB 0.200 31.882 31.700 -0.030 0.000 0.977 43 P HA 0.014 nan 4.420 nan 0.000 0.222 43 P C 1.066 178.330 177.300 -0.060 0.000 1.153 43 P CA 1.177 64.264 63.100 -0.021 0.000 0.798 43 P CB 0.314 32.022 31.700 0.013 0.000 0.796 44 R N -0.159 120.274 120.500 -0.113 0.000 2.148 44 R HA 0.011 4.350 4.340 -0.000 0.000 0.227 44 R C 2.223 178.438 176.300 -0.142 0.000 1.103 44 R CA 1.428 57.428 56.100 -0.167 0.000 0.983 44 R CB -0.783 29.361 30.300 -0.259 0.000 0.874 44 R HN 0.242 nan 8.270 nan 0.000 0.451 45 G N 0.604 109.354 108.800 -0.084 0.000 3.189 45 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.225 45 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.225 45 G C -0.309 174.532 174.900 -0.098 0.000 1.159 45 G CA -0.340 44.760 45.100 0.001 0.000 0.763 45 G HN 0.103 nan 8.290 nan 0.000 0.549 46 D N 0.905 121.247 120.400 -0.097 0.000 2.342 46 D HA 0.119 4.758 4.640 -0.000 0.000 0.260 46 D C 1.498 177.700 176.300 -0.163 0.000 1.278 46 D CA -0.213 53.724 54.000 -0.106 0.000 0.910 46 D CB 0.417 41.189 40.800 -0.047 0.000 1.079 46 D HN 0.059 nan 8.370 nan 0.000 0.496 47 L N 2.970 124.046 121.223 -0.246 0.000 2.599 47 L HA 0.010 4.350 4.340 -0.000 0.000 0.230 47 L C 1.985 178.734 176.870 -0.202 0.000 1.141 47 L CA -0.183 54.435 54.840 -0.370 0.000 0.877 47 L CB -0.103 41.632 42.059 -0.539 0.000 1.009 47 L HN 0.523 nan 8.230 nan 0.000 0.447 48 C N -0.370 118.878 119.300 -0.085 0.000 2.486 48 C HA -0.027 4.433 4.460 -0.000 0.000 0.279 48 C C 1.546 176.546 174.990 0.016 0.000 1.302 48 C CA 0.003 59.017 59.018 -0.007 0.000 1.720 48 C CB -0.776 26.958 27.740 -0.010 0.000 2.030 48 C HN 0.467 nan 8.230 nan 0.000 0.490 49 N N 1.167 119.869 118.700 0.003 0.000 2.420 49 N HA 0.119 4.859 4.740 -0.000 0.000 0.262 49 N C -1.928 173.610 175.510 0.046 0.000 1.144 49 N CA -1.444 51.626 53.050 0.033 0.000 0.952 49 N CB 1.149 39.665 38.487 0.050 0.000 1.081 49 N HN 0.207 nan 8.380 nan 0.000 0.480 50 P HA 0.069 nan 4.420 nan 0.000 0.233 50 P C 0.031 177.408 177.300 0.128 0.000 1.167 50 P CA 0.696 63.858 63.100 0.102 0.000 0.770 50 P CB 0.372 32.137 31.700 0.107 0.000 0.837 51 N N -0.722 118.056 118.700 0.130 0.000 2.398 51 N HA 0.061 4.801 4.740 -0.000 0.000 0.188 51 N C 1.148 176.800 175.510 0.236 0.000 1.122 51 N CA 0.325 53.485 53.050 0.183 0.000 0.866 51 N CB -0.380 38.194 38.487 0.144 0.000 0.970 51 N HN 0.097 nan 8.380 nan 0.000 0.462 52 G N -0.690 108.193 108.800 0.138 0.000 2.562 52 G HA2 0.219 4.179 3.960 -0.000 0.000 0.275 52 G HA3 0.219 4.179 3.960 -0.000 0.000 0.275 52 G C 0.923 175.756 174.900 -0.112 0.000 1.196 52 G CA -0.546 44.599 45.100 0.075 0.000 0.908 52 G HN 0.087 nan 8.290 nan 0.000 0.524 53 V N 1.305 121.062 119.914 -0.261 0.000 2.591 53 V HA 0.038 4.158 4.120 -0.000 0.000 0.249 53 V C 2.587 178.550 176.094 -0.218 0.000 1.053 53 V CA 2.727 64.676 62.300 -0.584 0.000 1.068 53 V CB -0.700 30.875 31.823 -0.414 0.000 0.689 53 V HN 0.830 nan 8.190 nan 0.000 0.462 54 G N 0.366 109.081 108.800 -0.141 0.000 2.480 54 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 54 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 54 G C -0.185 174.673 174.900 -0.070 0.000 1.200 54 G CA 1.189 46.250 45.100 -0.066 0.000 0.782 54 G HN 0.519 nan 8.290 nan 0.000 0.554 55 P HA -0.144 nan 4.420 nan 0.000 0.215 55 P C 1.326 178.650 177.300 0.039 0.000 1.153 55 P CA 1.143 64.183 63.100 -0.100 0.000 0.853 55 P CB -0.125 31.535 31.700 -0.067 0.000 0.788 56 W N 1.330 122.525 121.300 -0.175 0.000 2.335 56 W HA -0.180 4.480 4.660 -0.000 0.000 0.311 56 W C 2.044 178.469 176.519 -0.158 0.000 1.213 56 W CA 1.792 59.028 57.345 -0.180 0.000 1.274 56 W CB -0.437 28.800 29.460 -0.371 0.000 1.148 56 W HN -0.183 nan 8.180 nan 0.000 0.498 57 K N -0.094 120.373 120.400 0.110 0.000 2.002 57 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 57 K C 2.005 178.553 176.600 -0.086 0.000 1.048 57 K CA 1.978 58.278 56.287 0.021 0.000 0.930 57 K CB -0.887 31.774 32.500 0.269 0.000 0.714 57 K HN 0.265 nan 8.250 nan 0.000 0.438 58 L N 0.549 121.800 121.223 0.048 0.000 2.079 58 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 58 L C 2.726 179.566 176.870 -0.050 0.000 1.081 58 L CA 1.125 56.016 54.840 0.085 0.000 0.752 58 L CB -0.413 41.766 42.059 0.201 0.000 0.896 58 L HN 0.197 nan 8.230 nan 0.000 0.433 59 R N -0.402 120.020 120.500 -0.131 0.000 2.073 59 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 59 R C 2.505 178.557 176.300 -0.413 0.000 1.134 59 R CA 2.007 57.980 56.100 -0.212 0.000 0.952 59 R CB -0.434 29.750 30.300 -0.194 0.000 0.850 59 R HN 0.364 nan 8.270 nan 0.000 0.433 60 C N 0.500 119.359 119.300 -0.736 0.000 2.413 60 C HA -0.102 4.358 4.460 -0.000 0.000 0.276 60 C C 2.584 177.012 174.990 -0.937 0.000 1.236 60 C CA 0.682 59.011 59.018 -1.147 0.000 1.735 60 C CB -1.005 25.534 27.740 -2.003 0.000 2.031 60 C HN 0.513 nan 8.230 nan 0.000 0.474 61 L N 1.020 121.875 121.223 -0.613 0.000 2.017 61 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 61 L C 2.899 179.699 176.870 -0.117 0.000 1.073 61 L CA 1.788 56.466 54.840 -0.270 0.000 0.745 61 L CB -0.830 41.225 42.059 -0.008 0.000 0.894 61 L HN 0.359 nan 8.230 nan 0.000 0.432 62 A N -0.486 122.293 122.820 -0.069 0.000 1.877 62 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 62 A C 2.213 179.765 177.584 -0.053 0.000 1.186 62 A CA 1.608 53.657 52.037 0.020 0.000 0.620 62 A CB -0.540 18.467 19.000 0.011 0.000 0.822 62 A HN 0.497 nan 8.150 nan 0.000 0.443 63 Q N -0.899 118.808 119.800 -0.156 0.000 2.170 63 Q HA -0.123 4.217 4.340 -0.000 0.000 0.203 63 Q C 2.116 177.984 176.000 -0.220 0.000 0.976 63 Q CA 1.820 57.530 55.803 -0.155 0.000 0.858 63 Q CB -0.400 28.237 28.738 -0.168 0.000 0.907 63 Q HN 0.679 nan 8.270 nan 0.000 0.433 64 T N 0.489 114.820 114.554 -0.372 0.000 2.770 64 T HA -0.078 4.271 4.350 -0.000 0.000 0.263 64 T C 1.366 175.640 174.700 -0.710 0.000 1.039 64 T CA 0.987 62.694 62.100 -0.655 0.000 1.142 64 T CB -0.302 68.080 68.868 -0.809 0.000 0.868 64 T HN 0.218 nan 8.240 nan 0.000 0.435 65 F N 1.410 121.112 119.950 -0.413 0.000 2.365 65 F HA 0.081 4.608 4.527 -0.001 0.000 0.300 65 F C 2.555 178.144 175.800 -0.353 0.000 1.090 65 F CA 0.356 58.059 58.000 -0.495 0.000 1.408 65 F CB -0.273 38.455 39.000 -0.454 0.000 1.060 65 F HN 0.135 nan 8.300 nan 0.000 0.534 66 A N 0.060 122.853 122.820 -0.045 0.000 2.015 66 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 66 A C 2.239 179.812 177.584 -0.018 0.000 1.163 66 A CA 1.789 53.829 52.037 0.006 0.000 0.646 66 A CB -1.304 17.697 19.000 0.000 0.000 0.806 66 A HN 0.402 nan 8.150 nan 0.000 0.448 67 T N -3.651 110.854 114.554 -0.081 0.000 2.977 67 T HA 0.206 4.555 4.350 -0.000 0.000 0.271 67 T C 1.706 176.406 174.700 -0.000 0.000 1.105 67 T CA 1.415 63.501 62.100 -0.023 0.000 1.116 67 T CB -0.588 68.281 68.868 0.002 0.000 0.878 67 T HN 1.697 nan 8.240 nan 0.000 0.509 68 G N 1.239 110.018 108.800 -0.034 0.000 2.212 68 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.266 68 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.266 68 G C 0.763 175.653 174.900 -0.016 0.000 0.978 68 G CA 0.498 45.599 45.100 0.003 0.000 0.632 68 G HN 0.604 nan 8.290 nan 0.000 0.537 69 E N -0.498 119.686 120.200 -0.026 0.000 2.358 69 E HA 0.136 4.486 4.350 -0.000 0.000 0.195 69 E C 0.603 177.129 176.600 -0.124 0.000 1.010 69 E CA 0.842 57.262 56.400 0.033 0.000 0.856 69 E CB 0.325 30.167 29.700 0.236 0.000 0.795 69 E HN 0.394 nan 8.360 nan 0.000 0.504 70 V N 2.420 122.179 119.914 -0.258 0.000 2.259 70 V HA 0.153 4.273 4.120 -0.000 0.000 0.267 70 V C -0.131 175.960 176.094 -0.006 0.000 1.051 70 V CA -0.371 61.778 62.300 -0.253 0.000 0.830 70 V CB 0.524 32.111 31.823 -0.393 0.000 1.080 70 V HN 0.111 nan 8.190 nan 0.000 0.467 71 S N 2.463 118.176 115.700 0.021 0.000 2.720 71 S HA 1.044 5.514 4.470 -0.000 0.000 0.287 71 S C -0.162 174.411 174.600 -0.046 0.000 1.168 71 S CA -0.231 57.830 58.200 -0.232 0.000 0.832 71 S CB 2.516 65.635 63.200 -0.134 0.000 1.166 71 S HN 1.401 nan 8.310 nan 0.000 0.493 72 G N 0.095 108.773 108.800 -0.204 0.000 2.339 72 G HA2 0.278 4.238 3.960 -0.000 0.000 0.275 72 G HA3 0.278 4.238 3.960 -0.000 0.000 0.275 72 G C -0.356 174.603 174.900 0.098 0.000 1.323 72 G CA -0.236 44.920 45.100 0.094 0.000 0.927 72 G HN 0.738 nan 8.290 nan 0.000 0.486 73 R N -0.830 119.803 120.500 0.221 0.000 2.142 73 R HA 0.292 4.632 4.340 -0.000 0.000 0.204 73 R C 1.106 177.576 176.300 0.285 0.000 1.059 73 R CA 1.564 57.773 56.100 0.182 0.000 1.055 73 R CB 0.091 30.456 30.300 0.108 0.000 0.976 73 R HN 0.785 nan 8.270 nan 0.000 0.483 74 T N -1.023 113.701 114.554 0.283 0.000 2.856 74 T HA 0.566 4.915 4.350 -0.000 0.000 0.283 74 T C -0.592 174.111 174.700 0.005 0.000 1.008 74 T CA -0.790 61.400 62.100 0.150 0.000 0.997 74 T CB 2.027 70.938 68.868 0.073 0.000 0.992 74 T HN 0.106 nan 8.240 nan 0.000 0.454 75 L N 2.870 123.999 121.223 -0.156 0.000 2.422 75 L HA 0.776 5.116 4.340 -0.000 0.000 0.264 75 L C -1.756 174.992 176.870 -0.204 0.000 0.984 75 L CA -1.242 53.362 54.840 -0.394 0.000 0.819 75 L CB 1.660 43.217 42.059 -0.836 0.000 1.330 75 L HN 0.789 nan 8.230 nan 0.000 0.410 76 I N 3.117 123.583 120.570 -0.174 0.000 2.436 76 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 76 I C -1.247 174.797 176.117 -0.122 0.000 1.010 76 I CA -0.537 60.693 61.300 -0.116 0.000 1.098 76 I CB 1.949 39.904 38.000 -0.076 0.000 1.266 76 I HN 0.549 nan 8.210 nan 0.000 0.434 77 D N 7.175 127.505 120.400 -0.117 0.000 2.274 77 D HA 0.353 4.992 4.640 -0.000 0.000 0.239 77 D C -0.673 175.563 176.300 -0.106 0.000 1.104 77 D CA -0.294 53.631 54.000 -0.124 0.000 0.840 77 D CB 1.041 41.751 40.800 -0.149 0.000 1.100 77 D HN 0.144 nan 8.370 nan 0.000 0.477 78 I N 3.554 124.062 120.570 -0.102 0.000 2.304 78 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 78 I C 1.295 177.353 176.117 -0.098 0.000 1.018 78 I CA -0.398 60.846 61.300 -0.093 0.000 1.260 78 I CB 0.470 38.416 38.000 -0.090 0.000 1.390 78 I HN 0.784 nan 8.210 nan 0.000 0.475 79 G N 4.709 113.450 108.800 -0.099 0.000 2.333 79 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.296 79 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.296 79 G C 0.936 175.776 174.900 -0.100 0.000 1.059 79 G CA 0.476 45.510 45.100 -0.110 0.000 1.050 79 G HN 0.630 nan 8.290 nan 0.000 0.508 80 S N -0.282 115.354 115.700 -0.107 0.000 2.387 80 S HA 0.171 4.640 4.470 -0.000 0.000 0.230 80 S C 2.539 177.085 174.600 -0.092 0.000 1.035 80 S CA 1.595 59.721 58.200 -0.123 0.000 1.014 80 S CB -0.478 62.642 63.200 -0.133 0.000 0.836 80 S HN 2.467 nan 8.310 nan 0.000 0.466 81 G N 1.896 110.642 108.800 -0.090 0.000 2.564 81 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.273 81 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.273 81 G C -2.429 172.475 174.900 0.007 0.000 1.242 81 G CA 0.147 45.206 45.100 -0.069 0.000 0.951 81 G HN 0.375 nan 8.290 nan 0.000 0.564 82 P HA 0.250 nan 4.420 nan 0.000 0.262 82 P C 0.264 177.624 177.300 0.098 0.000 1.651 82 P CA 1.064 64.244 63.100 0.132 0.000 1.119 82 P CB 0.126 31.962 31.700 0.227 0.000 1.552 83 T N -2.861 111.654 114.554 -0.064 0.000 2.912 83 T HA 0.474 4.823 4.350 -0.000 0.000 0.288 83 T C 0.730 174.958 174.700 -0.787 0.000 1.030 83 T CA -0.577 61.292 62.100 -0.384 0.000 1.020 83 T CB 1.981 70.638 68.868 -0.351 0.000 1.056 83 T HN -0.147 nan 8.240 nan 0.000 0.480 84 V N -0.308 118.712 119.914 -1.490 0.000 3.451 84 V HA 0.222 4.341 4.120 -0.000 0.000 0.288 84 V C 1.753 177.200 176.094 -1.078 0.000 1.502 84 V CA 0.354 61.928 62.300 -1.210 0.000 1.026 84 V CB -1.683 29.300 31.823 -1.400 0.000 0.840 84 V HN 0.945 nan 8.190 nan 0.000 0.437 85 Y N 2.835 122.395 120.300 -1.234 0.000 2.241 85 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 85 Y C 2.355 178.070 175.900 -0.309 0.000 1.166 85 Y CA 1.923 59.628 58.100 -0.659 0.000 1.203 85 Y CB -0.794 37.306 38.460 -0.600 0.000 0.977 85 Y HN 0.451 nan 8.280 nan 0.000 0.529 86 Q N 1.280 120.299 119.800 -1.302 0.000 2.500 86 Q HA -0.049 4.290 4.340 -0.000 0.000 0.213 86 Q C 1.217 177.009 176.000 -0.346 0.000 0.974 86 Q CA 1.337 56.659 55.803 -0.800 0.000 0.918 86 Q CB -0.407 27.827 28.738 -0.839 0.000 0.980 86 Q HN 0.734 nan 8.270 nan 0.000 0.505 87 L N -0.033 120.979 121.223 -0.350 0.000 2.766 87 L HA 0.197 4.537 4.340 -0.000 0.000 0.242 87 L C 1.921 178.705 176.870 -0.143 0.000 1.136 87 L CA -0.195 54.518 54.840 -0.211 0.000 0.933 87 L CB 0.053 41.974 42.059 -0.230 0.000 1.241 87 L HN 0.043 nan 8.230 nan 0.000 0.522 88 L N -0.391 120.764 121.223 -0.113 0.000 1.994 88 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 88 L C 2.434 179.298 176.870 -0.010 0.000 1.071 88 L CA 1.474 56.301 54.840 -0.022 0.000 0.745 88 L CB -0.351 41.743 42.059 0.059 0.000 0.892 88 L HN 0.218 nan 8.230 nan 0.000 0.431 89 S N -0.551 115.153 115.700 0.008 0.000 2.489 89 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 89 S C 1.968 176.371 174.600 -0.328 0.000 0.995 89 S CA 0.746 58.941 58.200 -0.008 0.000 0.934 89 S CB 0.054 63.358 63.200 0.172 0.000 0.771 89 S HN 0.452 nan 8.310 nan 0.000 0.522 90 A N 1.040 123.581 122.820 -0.465 0.000 1.975 90 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 90 A C 2.365 179.786 177.584 -0.272 0.000 1.170 90 A CA 1.080 52.594 52.037 -0.871 0.000 0.656 90 A CB -1.149 17.628 19.000 -0.371 0.000 0.821 90 A HN 0.772 nan 8.150 nan 0.000 0.449 91 C N -0.021 119.197 119.300 -0.137 0.000 2.419 91 C HA -0.003 4.457 4.460 -0.000 0.000 0.283 91 C C 2.569 177.515 174.990 -0.074 0.000 1.373 91 C CA 0.836 59.829 59.018 -0.042 0.000 1.781 91 C CB -1.747 25.981 27.740 -0.020 0.000 1.886 91 C HN 0.630 nan 8.230 nan 0.000 0.520 92 S N -0.916 114.685 115.700 -0.164 0.000 2.603 92 S HA 0.036 4.506 4.470 -0.000 0.000 0.220 92 S C 1.204 175.497 174.600 -0.511 0.000 0.967 92 S CA 0.513 58.533 58.200 -0.300 0.000 0.920 92 S CB -0.880 62.117 63.200 -0.338 0.000 0.773 92 S HN 0.870 nan 8.310 nan 0.000 0.529 93 H N -0.545 118.352 119.070 -0.290 0.000 2.986 93 H HA 0.389 4.945 4.556 -0.000 0.000 0.267 93 H C -1.002 173.823 175.328 -0.839 0.000 1.072 93 H CA -0.133 55.602 56.048 -0.522 0.000 1.202 93 H CB 0.476 29.860 29.762 -0.631 0.000 1.535 93 H HN 0.408 nan 8.280 nan 0.000 0.522 94 F N 0.830 120.769 119.950 -0.019 0.000 2.562 94 F HA 0.223 4.750 4.527 0.000 0.000 0.319 94 F C 0.896 176.682 175.800 -0.024 0.000 1.154 94 F CA -0.772 57.225 58.000 -0.006 0.000 0.931 94 F CB 1.894 40.894 39.000 0.001 0.000 1.198 94 F HN -0.135 nan 8.300 nan 0.000 0.444 95 E N -0.023 120.250 120.200 0.121 0.000 2.216 95 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 95 E C -0.051 176.593 176.600 0.074 0.000 0.988 95 E CA 0.706 57.144 56.400 0.064 0.000 0.834 95 E CB 0.372 30.092 29.700 0.034 0.000 0.772 95 E HN 0.318 nan 8.360 nan 0.000 0.479 96 D N 0.667 121.130 120.400 0.105 0.000 2.471 96 D HA 0.267 4.907 4.640 -0.000 0.000 0.245 96 D C -1.122 175.212 176.300 0.057 0.000 1.116 96 D CA -0.438 53.603 54.000 0.068 0.000 0.853 96 D CB 0.850 41.684 40.800 0.056 0.000 1.123 96 D HN -0.045 nan 8.370 nan 0.000 0.540 97 I N 2.568 123.154 120.570 0.027 0.000 2.406 97 I HA 0.204 4.373 4.170 -0.000 0.000 0.290 97 I C 0.089 176.193 176.117 -0.022 0.000 0.999 97 I CA -0.567 60.724 61.300 -0.013 0.000 1.124 97 I CB 2.246 40.237 38.000 -0.015 0.000 1.289 97 I HN 0.130 nan 8.210 nan 0.000 0.441 98 T N 7.251 121.779 114.554 -0.044 0.000 2.767 98 T HA 0.549 4.899 4.350 -0.000 0.000 0.284 98 T C -0.045 174.620 174.700 -0.058 0.000 0.973 98 T CA -0.458 61.618 62.100 -0.039 0.000 0.996 98 T CB 1.036 69.881 68.868 -0.038 0.000 0.927 98 T HN 0.377 nan 8.240 nan 0.000 0.456 99 M N 2.689 122.260 119.600 -0.049 0.000 2.528 99 M HA 0.586 5.065 4.480 -0.000 0.000 0.318 99 M C 0.215 176.482 176.300 -0.055 0.000 1.195 99 M CA -0.751 54.510 55.300 -0.065 0.000 1.000 99 M CB 1.992 34.555 32.600 -0.063 0.000 1.615 99 M HN 0.732 nan 8.290 nan 0.000 0.469 100 T N -1.601 112.914 114.554 -0.066 0.000 2.956 100 T HA 0.688 5.038 4.350 -0.000 0.000 0.312 100 T C -1.635 173.027 174.700 -0.063 0.000 1.151 100 T CA -0.854 61.212 62.100 -0.057 0.000 1.024 100 T CB 2.329 71.163 68.868 -0.056 0.000 1.140 100 T HN 0.694 nan 8.240 nan 0.000 0.473 101 D N 0.184 120.552 120.400 -0.054 0.000 2.655 101 D HA 0.460 5.099 4.640 -0.000 0.000 0.229 101 D C 0.071 176.354 176.300 -0.028 0.000 1.229 101 D CA -0.735 53.230 54.000 -0.057 0.000 0.807 101 D CB 1.661 42.415 40.800 -0.077 0.000 1.514 101 D HN 0.393 nan 8.370 nan 0.000 0.444 102 F N 1.843 121.680 119.950 -0.188 0.000 2.102 102 F HA 0.230 4.757 4.527 -0.001 0.000 0.298 102 F C 0.255 175.979 175.800 -0.126 0.000 1.105 102 F CA 1.067 58.965 58.000 -0.170 0.000 1.239 102 F CB 0.119 38.970 39.000 -0.249 0.000 0.991 102 F HN 0.275 nan 8.300 nan 0.000 0.474 103 L N 1.045 122.217 121.223 -0.084 0.000 2.326 103 L HA 0.124 4.463 4.340 -0.000 0.000 0.278 103 L C 1.516 178.339 176.870 -0.079 0.000 1.092 103 L CA -0.062 54.717 54.840 -0.101 0.000 0.810 103 L CB 1.345 43.400 42.059 -0.005 0.000 1.153 103 L HN 0.150 nan 8.230 nan 0.000 0.439 104 E N 2.146 122.302 120.200 -0.074 0.000 2.107 104 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 104 E C 1.716 178.328 176.600 0.019 0.000 0.982 104 E CA 1.369 57.747 56.400 -0.037 0.000 0.809 104 E CB 0.245 29.921 29.700 -0.040 0.000 0.756 104 E HN 0.639 nan 8.360 nan 0.000 0.459 105 V N -0.843 119.103 119.914 0.054 0.000 2.594 105 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 105 V C 1.594 177.762 176.094 0.123 0.000 1.069 105 V CA 2.147 64.507 62.300 0.099 0.000 1.082 105 V CB -0.900 31.006 31.823 0.139 0.000 0.680 105 V HN 0.213 nan 8.190 nan 0.000 0.469 106 N N 0.329 119.092 118.700 0.104 0.000 2.207 106 N HA -0.015 4.725 4.740 -0.000 0.000 0.182 106 N C 2.094 177.645 175.510 0.069 0.000 1.020 106 N CA 0.996 54.106 53.050 0.100 0.000 0.858 106 N CB -0.149 38.356 38.487 0.031 0.000 0.991 106 N HN 0.458 nan 8.380 nan 0.000 0.427 107 R N 1.004 121.526 120.500 0.036 0.000 2.081 107 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 107 R C 2.038 178.375 176.300 0.062 0.000 1.131 107 R CA 1.128 57.247 56.100 0.031 0.000 0.960 107 R CB -0.194 30.108 30.300 0.003 0.000 0.856 107 R HN 0.398 nan 8.270 nan 0.000 0.436 108 Q N 0.120 119.961 119.800 0.069 0.000 2.124 108 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 108 Q C 1.908 177.981 176.000 0.121 0.000 0.977 108 Q CA 1.250 57.104 55.803 0.085 0.000 0.850 108 Q CB 0.015 28.799 28.738 0.077 0.000 0.901 108 Q HN 0.196 nan 8.270 nan 0.000 0.429 109 E N 1.022 121.305 120.200 0.139 0.000 2.051 109 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 109 E C 1.826 178.560 176.600 0.223 0.000 0.991 109 E CA 1.017 57.528 56.400 0.184 0.000 0.799 109 E CB -0.243 29.572 29.700 0.192 0.000 0.748 109 E HN 0.271 nan 8.360 nan 0.000 0.449 110 L N -0.411 120.919 121.223 0.178 0.000 2.042 110 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 110 L C 2.475 179.486 176.870 0.235 0.000 1.076 110 L CA 1.338 56.296 54.840 0.195 0.000 0.749 110 L CB -1.026 41.093 42.059 0.100 0.000 0.893 110 L HN 0.329 nan 8.230 nan 0.000 0.432 111 G N 0.005 108.903 108.800 0.163 0.000 2.513 111 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.219 111 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.219 111 G C 1.731 176.727 174.900 0.159 0.000 1.160 111 G CA 0.825 46.007 45.100 0.136 0.000 0.767 111 G HN 0.325 nan 8.290 nan 0.000 0.571 112 R N -1.366 119.247 120.500 0.189 0.000 2.096 112 R HA -0.092 4.247 4.340 -0.000 0.000 0.235 112 R C 2.305 178.745 176.300 0.234 0.000 1.127 112 R CA 1.302 57.514 56.100 0.186 0.000 0.968 112 R CB -0.385 30.032 30.300 0.195 0.000 0.861 112 R HN 0.562 nan 8.270 nan 0.000 0.440 113 W N 1.302 122.692 121.300 0.150 0.000 2.418 113 W HA -0.037 4.623 4.660 -0.001 0.000 0.292 113 W C 1.560 178.157 176.519 0.129 0.000 1.213 113 W CA 0.971 58.425 57.345 0.181 0.000 1.283 113 W CB -0.104 29.512 29.460 0.261 0.000 1.119 113 W HN -0.057 nan 8.180 nan 0.000 0.542 114 L N 0.118 121.475 121.223 0.224 0.000 2.131 114 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 114 L C 2.263 179.081 176.870 -0.086 0.000 1.092 114 L CA 1.358 56.223 54.840 0.042 0.000 0.759 114 L CB -0.754 41.384 42.059 0.133 0.000 0.903 114 L HN 0.023 nan 8.230 nan 0.000 0.435 115 Q N -0.232 119.550 119.800 -0.031 0.000 2.444 115 Q HA -0.109 4.231 4.340 -0.000 0.000 0.206 115 Q C 0.111 176.061 176.000 -0.083 0.000 0.948 115 Q CA 0.049 55.827 55.803 -0.040 0.000 0.946 115 Q CB 0.259 29.001 28.738 0.007 0.000 1.027 115 Q HN 0.270 nan 8.270 nan 0.000 0.513 116 E N 1.176 121.275 120.200 -0.168 0.000 2.476 116 E HA -0.213 4.137 4.350 -0.000 0.000 0.251 116 E C -1.180 175.382 176.600 -0.064 0.000 1.130 116 E CA 0.045 56.333 56.400 -0.187 0.000 0.736 116 E CB -0.603 28.990 29.700 -0.178 0.000 1.298 116 E HN 0.424 nan 8.360 nan 0.000 0.400 117 E N -0.572 119.621 120.200 -0.011 0.000 2.366 117 E HA 0.084 4.434 4.350 -0.000 0.000 0.266 117 E C -1.616 175.012 176.600 0.047 0.000 1.051 117 E CA -1.494 54.922 56.400 0.027 0.000 0.884 117 E CB 0.654 30.384 29.700 0.051 0.000 1.006 117 E HN 0.084 nan 8.360 nan 0.000 0.417 118 P HA -0.099 nan 4.420 nan 0.000 0.218 118 P C 1.249 178.579 177.300 0.050 0.000 1.149 118 P CA 0.888 64.012 63.100 0.040 0.000 0.817 118 P CB 0.150 31.867 31.700 0.028 0.000 0.785 119 G N -0.095 108.742 108.800 0.061 0.000 2.471 119 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.219 119 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.219 119 G C 0.745 175.712 174.900 0.111 0.000 1.125 119 G CA 0.466 45.610 45.100 0.073 0.000 0.775 119 G HN 0.479 nan 8.290 nan 0.000 0.548 120 A N -0.242 122.666 122.820 0.147 0.000 2.448 120 A HA 0.467 4.787 4.320 -0.000 0.000 0.239 120 A C -0.166 177.564 177.584 0.244 0.000 1.080 120 A CA -0.636 51.551 52.037 0.250 0.000 0.779 120 A CB 0.116 19.316 19.000 0.332 0.000 1.026 120 A HN 0.290 nan 8.150 nan 0.000 0.499 121 F N 1.325 121.363 119.950 0.147 0.000 2.572 121 F HA 0.209 4.736 4.527 -0.001 0.000 0.370 121 F C 0.707 176.475 175.800 -0.053 0.000 1.103 121 F CA 0.251 58.217 58.000 -0.056 0.000 1.286 121 F CB 0.403 39.269 39.000 -0.222 0.000 1.105 121 F HN 0.662 nan 8.300 nan 0.000 0.583 122 N N 5.471 123.732 118.700 -0.733 0.000 2.420 122 N HA 0.105 4.845 4.740 -0.000 0.000 0.249 122 N C -0.694 174.578 175.510 -0.398 0.000 1.033 122 N CA -0.435 52.405 53.050 -0.351 0.000 0.944 122 N CB 0.218 38.514 38.487 -0.318 0.000 1.113 122 N HN 0.665 nan 8.380 nan 0.000 0.502 123 W N 2.046 123.465 121.300 0.198 0.000 3.316 123 W HA 0.122 4.782 4.660 -0.000 0.000 0.327 123 W C 2.053 178.668 176.519 0.161 0.000 1.232 123 W CA -0.212 57.276 57.345 0.238 0.000 1.805 123 W CB 0.046 29.562 29.460 0.093 0.000 1.090 123 W HN 0.676 nan 8.180 nan 0.000 0.654 124 S N 0.385 116.132 115.700 0.078 0.000 2.374 124 S HA -0.298 4.171 4.470 -0.000 0.000 0.227 124 S C 1.855 176.267 174.600 -0.314 0.000 1.037 124 S CA 1.352 59.312 58.200 -0.400 0.000 1.024 124 S CB -0.435 62.150 63.200 -1.024 0.000 0.861 124 S HN 0.140 nan 8.310 nan 0.000 0.456 125 M N 0.170 119.684 119.600 -0.143 0.000 2.117 125 M HA -0.047 4.433 4.480 -0.000 0.000 0.262 125 M C 2.132 178.411 176.300 -0.035 0.000 1.065 125 M CA 1.500 56.724 55.300 -0.127 0.000 1.114 125 M CB -1.491 31.007 32.600 -0.169 0.000 1.361 125 M HN 0.375 nan 8.290 nan 0.000 0.408 126 Y N 0.784 121.176 120.300 0.154 0.000 2.163 126 Y HA -0.131 4.419 4.550 -0.001 0.000 0.288 126 Y C 2.871 178.902 175.900 0.217 0.000 1.136 126 Y CA 1.698 59.940 58.100 0.237 0.000 1.147 126 Y CB -0.872 37.828 38.460 0.399 0.000 0.987 126 Y HN 0.246 nan 8.280 nan 0.000 0.509 127 S N -0.084 115.835 115.700 0.366 0.000 2.359 127 S HA -0.288 4.181 4.470 -0.000 0.000 0.224 127 S C 1.899 176.673 174.600 0.289 0.000 1.035 127 S CA 1.648 60.048 58.200 0.334 0.000 1.018 127 S CB -0.487 62.979 63.200 0.444 0.000 0.876 127 S HN 0.496 nan 8.310 nan 0.000 0.448 128 Q N 0.067 119.979 119.800 0.186 0.000 2.030 128 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 128 Q C 2.150 178.237 176.000 0.145 0.000 0.986 128 Q CA 1.892 57.795 55.803 0.166 0.000 0.843 128 Q CB -0.290 28.447 28.738 -0.001 0.000 0.904 128 Q HN 0.660 nan 8.270 nan 0.000 0.420 129 H N -0.277 118.818 119.070 0.042 0.000 2.352 129 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 129 H C 1.821 177.186 175.328 0.062 0.000 1.097 129 H CA 1.595 57.657 56.048 0.024 0.000 1.311 129 H CB -0.036 29.703 29.762 -0.039 0.000 1.377 129 H HN 0.322 nan 8.280 nan 0.000 0.504 130 A N -0.348 122.599 122.820 0.212 0.000 1.877 130 A HA -0.203 4.116 4.320 -0.000 0.000 0.216 130 A C 2.714 180.351 177.584 0.088 0.000 1.186 130 A CA 1.498 53.629 52.037 0.157 0.000 0.620 130 A CB -1.240 17.870 19.000 0.183 0.000 0.822 130 A HN 0.641 nan 8.150 nan 0.000 0.443 131 C N -1.379 117.985 119.300 0.108 0.000 2.413 131 C HA -0.110 4.350 4.460 -0.000 0.000 0.276 131 C C 2.521 177.526 174.990 0.026 0.000 1.236 131 C CA 1.198 60.266 59.018 0.083 0.000 1.735 131 C CB -1.487 26.334 27.740 0.134 0.000 2.031 131 C HN 0.673 nan 8.230 nan 0.000 0.474 132 L N 1.993 123.207 121.223 -0.016 0.000 1.990 132 L HA -0.148 4.192 4.340 -0.000 0.000 0.213 132 L C 2.250 179.059 176.870 -0.102 0.000 1.072 132 L CA 2.256 57.043 54.840 -0.088 0.000 0.755 132 L CB -0.733 41.202 42.059 -0.207 0.000 0.889 132 L HN 0.544 nan 8.230 nan 0.000 0.432 133 I N -4.283 116.213 120.570 -0.125 0.000 3.059 133 I HA -0.067 4.103 4.170 -0.000 0.000 0.270 133 I C 1.746 177.847 176.117 -0.026 0.000 1.238 133 I CA 0.826 62.077 61.300 -0.082 0.000 1.478 133 I CB -0.641 37.316 38.000 -0.072 0.000 1.097 133 I HN 0.293 nan 8.210 nan 0.000 0.455 134 E N 1.958 122.156 120.200 -0.003 0.000 2.347 134 E HA 0.033 4.383 4.350 -0.000 0.000 0.196 134 E C 1.426 178.031 176.600 0.008 0.000 1.008 134 E CA 0.559 56.969 56.400 0.017 0.000 0.852 134 E CB -0.130 29.590 29.700 0.034 0.000 0.783 134 E HN 0.749 nan 8.360 nan 0.000 0.505 135 G N 1.984 110.782 108.800 -0.004 0.000 2.305 135 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.287 135 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.287 135 G C 0.451 175.351 174.900 0.000 0.000 1.036 135 G CA 0.892 45.989 45.100 -0.005 0.000 0.887 135 G HN 0.269 nan 8.290 nan 0.000 0.505 136 K N -0.640 119.762 120.400 0.002 0.000 2.438 136 K HA 0.426 4.746 4.320 -0.000 0.000 0.205 136 K C 1.780 178.379 176.600 -0.001 0.000 1.033 136 K CA 0.094 56.381 56.287 -0.001 0.000 1.089 136 K CB 0.699 33.196 32.500 -0.005 0.000 0.857 136 K HN 1.127 nan 8.250 nan 0.000 0.522 137 G N 2.366 111.169 108.800 0.004 0.000 2.180 137 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.263 137 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.263 137 G C -0.069 174.837 174.900 0.009 0.000 0.989 137 G CA 0.626 45.730 45.100 0.007 0.000 0.692 137 G HN 0.499 nan 8.290 nan 0.000 0.526 138 E N 0.079 120.287 120.200 0.014 0.000 2.398 138 E HA 0.361 4.711 4.350 -0.000 0.000 0.263 138 E C 1.314 177.935 176.600 0.034 0.000 1.046 138 E CA -0.161 56.247 56.400 0.014 0.000 0.908 138 E CB 0.265 29.977 29.700 0.018 0.000 0.963 138 E HN 0.697 nan 8.360 nan 0.000 0.431 139 C N 5.089 124.391 119.300 0.004 0.000 2.398 139 C HA 0.398 4.858 4.460 -0.000 0.000 0.364 139 C C 1.732 176.734 174.990 0.019 0.000 1.219 139 C CA -0.781 58.230 59.018 -0.010 0.000 2.312 139 C CB -0.189 27.479 27.740 -0.119 0.000 2.428 139 C HN 1.076 nan 8.230 nan 0.000 0.564 140 W N 1.358 122.695 121.300 0.060 0.000 2.402 140 W HA -0.050 4.610 4.660 -0.000 0.000 0.286 140 W C 1.375 177.955 176.519 0.101 0.000 1.221 140 W CA 1.182 58.583 57.345 0.094 0.000 1.257 140 W CB -1.038 28.493 29.460 0.118 0.000 1.120 140 W HN 0.774 nan 8.180 nan 0.000 0.551 141 Q N 1.210 120.638 119.800 -0.620 0.000 2.167 141 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 141 Q C 1.728 177.627 176.000 -0.168 0.000 0.970 141 Q CA 2.265 57.744 55.803 -0.541 0.000 0.855 141 Q CB -0.431 27.848 28.738 -0.766 0.000 0.911 141 Q HN 0.143 nan 8.270 nan 0.000 0.438 142 D N -0.206 120.118 120.400 -0.126 0.000 2.149 142 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 142 D C 1.654 177.966 176.300 0.020 0.000 0.972 142 D CA 0.934 54.902 54.000 -0.053 0.000 0.835 142 D CB -0.026 40.742 40.800 -0.054 0.000 0.966 142 D HN 0.010 nan 8.370 nan 0.000 0.476 143 K N 1.390 121.838 120.400 0.079 0.000 2.025 143 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 143 K C 1.728 178.434 176.600 0.176 0.000 1.049 143 K CA 1.269 57.630 56.287 0.123 0.000 0.933 143 K CB -0.140 32.462 32.500 0.171 0.000 0.714 143 K HN 0.082 nan 8.250 nan 0.000 0.438 144 E N -0.254 120.104 120.200 0.264 0.000 2.204 144 E HA -0.167 4.182 4.350 -0.000 0.000 0.194 144 E C 2.128 178.839 176.600 0.184 0.000 0.989 144 E CA 0.735 57.353 56.400 0.363 0.000 0.824 144 E CB -0.052 29.945 29.700 0.497 0.000 0.756 144 E HN 0.272 nan 8.360 nan 0.000 0.477 145 R N 1.077 121.624 120.500 0.078 0.000 2.090 145 R HA -0.134 4.206 4.340 -0.000 0.000 0.228 145 R C 2.334 178.649 176.300 0.025 0.000 1.110 145 R CA 1.204 57.308 56.100 0.008 0.000 0.973 145 R CB 0.042 30.325 30.300 -0.029 0.000 0.869 145 R HN 0.122 nan 8.270 nan 0.000 0.440 146 Q N 0.270 120.095 119.800 0.042 0.000 2.079 146 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 146 Q C 2.034 178.068 176.000 0.056 0.000 0.974 146 Q CA 1.297 57.118 55.803 0.030 0.000 0.840 146 Q CB -0.037 28.707 28.738 0.011 0.000 0.898 146 Q HN 0.299 nan 8.270 nan 0.000 0.430 147 L N 1.075 122.364 121.223 0.110 0.000 2.017 147 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 147 L C 2.227 179.197 176.870 0.167 0.000 1.073 147 L CA 1.818 56.745 54.840 0.146 0.000 0.745 147 L CB -0.412 41.786 42.059 0.233 0.000 0.894 147 L HN 0.128 nan 8.230 nan 0.000 0.432 148 R N -0.830 119.769 120.500 0.166 0.000 2.152 148 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 148 R C 2.102 178.429 176.300 0.045 0.000 1.117 148 R CA 1.099 57.250 56.100 0.085 0.000 0.981 148 R CB -0.468 29.788 30.300 -0.074 0.000 0.870 148 R HN 0.534 nan 8.270 nan 0.000 0.451 149 A N 0.643 123.484 122.820 0.034 0.000 1.970 149 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 149 A C 1.850 179.449 177.584 0.025 0.000 1.170 149 A CA 0.742 52.790 52.037 0.018 0.000 0.645 149 A CB 0.011 19.014 19.000 0.006 0.000 0.816 149 A HN 0.172 nan 8.150 nan 0.000 0.447 150 R N -0.895 119.628 120.500 0.038 0.000 2.290 150 R HA 0.172 4.511 4.340 -0.000 0.000 0.197 150 R C -0.371 175.952 176.300 0.038 0.000 0.913 150 R CA -0.009 56.113 56.100 0.036 0.000 1.040 150 R CB 0.292 30.614 30.300 0.037 0.000 0.992 150 R HN 0.244 nan 8.270 nan 0.000 0.500 151 V N 3.225 123.167 119.914 0.047 0.000 2.397 151 V HA 0.009 4.129 4.120 -0.000 0.000 0.262 151 V C 0.848 176.962 176.094 0.032 0.000 1.047 151 V CA 0.522 62.846 62.300 0.040 0.000 1.003 151 V CB 0.956 32.819 31.823 0.067 0.000 1.037 151 V HN 0.118 nan 8.190 nan 0.000 0.480 152 K N 5.041 125.453 120.400 0.020 0.000 2.379 152 K HA 0.183 4.502 4.320 -0.000 0.000 0.194 152 K C 0.614 177.221 176.600 0.012 0.000 1.031 152 K CA 0.291 56.588 56.287 0.017 0.000 1.037 152 K CB 0.223 32.731 32.500 0.015 0.000 0.824 152 K HN 0.827 nan 8.250 nan 0.000 0.516 153 R N -1.788 118.718 120.500 0.010 0.000 2.858 153 R HA 0.256 4.595 4.340 -0.000 0.000 0.252 153 R C -1.626 174.674 176.300 -0.000 0.000 1.063 153 R CA -0.609 55.494 56.100 0.006 0.000 0.955 153 R CB 0.523 30.823 30.300 0.000 0.000 1.259 153 R HN -0.233 nan 8.270 nan 0.000 0.477 154 V N 4.056 123.971 119.914 0.002 0.000 2.334 154 V HA 0.446 4.566 4.120 -0.000 0.000 0.281 154 V C -0.064 176.022 176.094 -0.014 0.000 1.016 154 V CA -0.582 61.715 62.300 -0.005 0.000 0.832 154 V CB 1.171 33.000 31.823 0.010 0.000 0.999 154 V HN 0.527 nan 8.190 nan 0.000 0.439 155 L N 6.693 127.902 121.223 -0.024 0.000 2.334 155 L HA 0.599 4.939 4.340 -0.000 0.000 0.273 155 L C -2.480 174.368 176.870 -0.037 0.000 1.013 155 L CA -2.127 52.696 54.840 -0.028 0.000 0.816 155 L CB 2.593 44.636 42.059 -0.026 0.000 1.278 155 L HN 0.371 nan 8.230 nan 0.000 0.431 156 P HA 0.275 nan 4.420 nan 0.000 0.271 156 P C -0.987 176.293 177.300 -0.034 0.000 1.218 156 P CA 0.064 63.127 63.100 -0.060 0.000 0.780 156 P CB 1.004 32.655 31.700 -0.081 0.000 0.901 157 I N 1.221 121.788 120.570 -0.006 0.000 2.827 157 I HA 0.449 4.618 4.170 -0.000 0.000 0.298 157 I C -1.791 174.393 176.117 0.112 0.000 1.235 157 I CA -0.687 60.625 61.300 0.020 0.000 1.021 157 I CB 2.560 40.551 38.000 -0.015 0.000 1.259 157 I HN 0.159 nan 8.210 nan 0.000 0.427 158 D N 5.217 125.662 120.400 0.074 0.000 2.476 158 D HA 0.222 4.862 4.640 -0.000 0.000 0.251 158 D C 0.550 176.818 176.300 -0.053 0.000 1.291 158 D CA -0.377 53.666 54.000 0.073 0.000 0.939 158 D CB 2.060 42.967 40.800 0.178 0.000 1.221 158 D HN 0.358 nan 8.370 nan 0.000 0.567 159 V N 2.435 122.238 119.914 -0.184 0.000 3.141 159 V HA -0.056 4.063 4.120 -0.000 0.000 0.265 159 V C 1.473 177.546 176.094 -0.034 0.000 1.126 159 V CA 1.072 63.277 62.300 -0.159 0.000 1.141 159 V CB -0.682 30.989 31.823 -0.254 0.000 0.743 159 V HN 0.515 nan 8.190 nan 0.000 0.492 160 H N -0.018 119.091 119.070 0.065 0.000 2.502 160 H HA 0.203 4.758 4.556 -0.000 0.000 0.283 160 H C 0.880 176.161 175.328 -0.078 0.000 1.015 160 H CA 0.576 56.688 56.048 0.107 0.000 1.298 160 H CB 0.010 29.791 29.762 0.033 0.000 1.411 160 H HN 0.517 nan 8.280 nan 0.000 0.556 161 Q N 1.114 120.877 119.800 -0.063 0.000 2.352 161 Q HA 0.073 4.413 4.340 -0.000 0.000 0.260 161 Q C -1.601 174.068 176.000 -0.552 0.000 0.976 161 Q CA -1.887 53.783 55.803 -0.220 0.000 0.881 161 Q CB 0.543 29.229 28.738 -0.085 0.000 1.235 161 Q HN 0.152 nan 8.270 nan 0.000 0.419 162 P HA -0.111 nan 4.420 nan 0.000 0.220 162 P C -0.253 176.939 177.300 -0.181 0.000 1.148 162 P CA 1.274 64.088 63.100 -0.476 0.000 0.803 162 P CB 0.446 32.019 31.700 -0.211 0.000 0.782 163 Q N -0.804 118.915 119.800 -0.135 0.000 2.571 163 Q HA 0.199 4.538 4.340 -0.000 0.000 0.243 163 Q C -1.968 173.997 176.000 -0.059 0.000 1.055 163 Q CA -1.883 53.881 55.803 -0.065 0.000 0.815 163 Q CB 1.186 29.898 28.738 -0.044 0.000 1.151 163 Q HN 0.101 nan 8.270 nan 0.000 0.519 164 P HA -0.166 nan 4.420 nan 0.000 0.219 164 P C 0.588 177.876 177.300 -0.021 0.000 1.146 164 P CA 1.185 64.265 63.100 -0.034 0.000 0.808 164 P CB 0.339 32.028 31.700 -0.020 0.000 0.779 165 L N -2.923 118.287 121.223 -0.022 0.000 2.592 165 L HA 0.304 4.644 4.340 -0.000 0.000 0.227 165 L C 1.194 178.053 176.870 -0.018 0.000 1.127 165 L CA 0.136 54.964 54.840 -0.019 0.000 0.884 165 L CB -0.756 41.291 42.059 -0.019 0.000 1.065 165 L HN 0.092 nan 8.230 nan 0.000 0.457 166 G N 0.318 109.105 108.800 -0.021 0.000 2.698 166 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.225 166 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.225 166 G C -0.568 174.321 174.900 -0.018 0.000 1.345 166 G CA -0.465 44.623 45.100 -0.019 0.000 0.871 166 G HN 0.351 nan 8.290 nan 0.000 0.540 167 A N -0.894 121.916 122.820 -0.016 0.000 2.312 167 A HA 0.905 5.225 4.320 -0.000 0.000 0.328 167 A C 1.575 179.153 177.584 -0.011 0.000 1.158 167 A CA 1.214 53.243 52.037 -0.013 0.000 0.821 167 A CB 0.927 19.919 19.000 -0.013 0.000 1.170 167 A HN 2.939 nan 8.150 nan 0.000 0.490 168 G N 0.809 109.604 108.800 -0.009 0.000 2.221 168 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.265 168 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.265 168 G C 0.518 175.413 174.900 -0.008 0.000 1.041 168 G CA 0.739 45.834 45.100 -0.007 0.000 0.807 168 G HN 1.782 nan 8.290 nan 0.000 0.502 169 S N -0.121 115.574 115.700 -0.009 0.000 2.568 169 S HA 0.436 4.906 4.470 -0.000 0.000 0.282 169 S C 0.346 174.942 174.600 -0.008 0.000 1.338 169 S CA -0.136 58.058 58.200 -0.010 0.000 1.045 169 S CB 0.888 64.080 63.200 -0.012 0.000 0.873 169 S HN 0.133 nan 8.310 nan 0.000 0.516 170 P HA 0.100 nan 4.420 nan 0.000 0.218 170 P C 0.115 177.412 177.300 -0.005 0.000 1.149 170 P CA 0.824 63.920 63.100 -0.006 0.000 0.817 170 P CB -0.230 31.466 31.700 -0.006 0.000 0.785 171 A N 1.063 123.878 122.820 -0.008 0.000 2.540 171 A HA 0.230 4.550 4.320 -0.000 0.000 0.239 171 A C -2.087 175.495 177.584 -0.003 0.000 1.061 171 A CA -0.688 51.344 52.037 -0.007 0.000 0.758 171 A CB -1.040 17.952 19.000 -0.014 0.000 0.991 171 A HN 0.074 nan 8.150 nan 0.000 0.502 172 P HA 0.366 nan 4.420 nan 0.000 0.275 172 P C -0.909 176.396 177.300 0.008 0.000 1.276 172 P CA 0.364 63.469 63.100 0.008 0.000 0.782 172 P CB 0.333 32.043 31.700 0.016 0.000 0.851 173 L N 5.490 126.717 121.223 0.006 0.000 2.333 173 L HA 0.606 4.946 4.340 -0.000 0.000 0.269 173 L C -1.638 175.238 176.870 0.010 0.000 1.010 173 L CA -2.086 52.757 54.840 0.006 0.000 0.818 173 L CB 1.390 43.449 42.059 0.000 0.000 1.306 173 L HN 0.263 nan 8.230 nan 0.000 0.430 174 P HA 0.327 nan 4.420 nan 0.000 0.278 174 P C -0.861 176.452 177.300 0.021 0.000 1.238 174 P CA -0.453 62.653 63.100 0.011 0.000 0.794 174 P CB 1.326 33.031 31.700 0.008 0.000 0.955 175 A N 1.853 124.683 122.820 0.016 0.000 2.386 175 A HA 0.109 4.429 4.320 -0.000 0.000 0.248 175 A C 1.095 178.709 177.584 0.049 0.000 1.082 175 A CA -0.277 51.772 52.037 0.020 0.000 0.789 175 A CB -0.010 18.981 19.000 -0.015 0.000 1.025 175 A HN 0.602 nan 8.150 nan 0.000 0.490 176 D N 0.078 120.531 120.400 0.087 0.000 2.234 176 D HA 0.244 4.884 4.640 -0.000 0.000 0.205 176 D C 0.640 177.044 176.300 0.174 0.000 0.962 176 D CA 1.793 55.896 54.000 0.171 0.000 0.855 176 D CB 0.215 41.197 40.800 0.303 0.000 0.951 176 D HN 0.697 nan 8.370 nan 0.000 0.500 177 A N -0.027 122.807 122.820 0.024 0.000 2.606 177 A HA 0.660 4.980 4.320 -0.000 0.000 0.293 177 A C -1.555 175.968 177.584 -0.102 0.000 1.082 177 A CA -0.604 51.427 52.037 -0.011 0.000 0.685 177 A CB 1.251 20.209 19.000 -0.071 0.000 1.284 177 A HN 0.036 nan 8.150 nan 0.000 0.408 178 L N 0.749 121.948 121.223 -0.040 0.000 2.370 178 L HA 0.757 5.097 4.340 -0.000 0.000 0.266 178 L C -0.999 175.827 176.870 -0.073 0.000 1.002 178 L CA -1.094 53.707 54.840 -0.064 0.000 0.818 178 L CB 2.142 44.189 42.059 -0.020 0.000 1.325 178 L HN 0.473 nan 8.230 nan 0.000 0.418 179 V N 1.098 120.955 119.914 -0.096 0.000 2.656 179 V HA 0.622 4.741 4.120 -0.000 0.000 0.307 179 V C -0.544 175.487 176.094 -0.105 0.000 1.051 179 V CA -0.399 61.846 62.300 -0.091 0.000 0.893 179 V CB 2.066 33.837 31.823 -0.087 0.000 0.999 179 V HN 0.765 nan 8.190 nan 0.000 0.426 180 S N 2.865 118.500 115.700 -0.108 0.000 2.614 180 S HA 0.814 5.283 4.470 -0.000 0.000 0.275 180 S C -0.897 173.628 174.600 -0.124 0.000 1.161 180 S CA 0.007 58.142 58.200 -0.108 0.000 0.969 180 S CB 1.437 64.576 63.200 -0.101 0.000 1.059 180 S HN 1.259 nan 8.310 nan 0.000 0.482 181 A N 3.239 126.005 122.820 -0.090 0.000 2.332 181 A HA 0.769 5.089 4.320 -0.000 0.000 0.300 181 A C -0.195 177.444 177.584 0.093 0.000 1.153 181 A CA -0.553 51.426 52.037 -0.096 0.000 0.764 181 A CB -0.343 18.703 19.000 0.076 0.000 1.174 181 A HN 1.404 nan 8.150 nan 0.000 0.467 182 F N 0.313 120.276 119.950 0.021 0.000 3.093 182 F HA -0.300 4.226 4.527 -0.000 0.000 0.287 182 F C 1.513 177.337 175.800 0.040 0.000 0.882 182 F CA 0.836 58.861 58.000 0.040 0.000 1.063 182 F CB -1.770 37.271 39.000 0.069 0.000 1.097 182 F HN 0.682 nan 8.300 nan 0.000 0.604 183 C N -0.192 119.178 119.300 0.115 0.000 2.598 183 C HA 0.166 4.626 4.460 -0.000 0.000 0.291 183 C C 2.563 177.588 174.990 0.058 0.000 1.437 183 C CA 0.882 59.925 59.018 0.041 0.000 1.864 183 C CB -1.011 26.703 27.740 -0.044 0.000 2.068 183 C HN 0.526 nan 8.230 nan 0.000 0.618 184 L N 2.054 123.312 121.223 0.058 0.000 1.970 184 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 184 L C 2.840 179.902 176.870 0.321 0.000 1.071 184 L CA 2.347 57.220 54.840 0.055 0.000 0.751 184 L CB -1.152 40.793 42.059 -0.190 0.000 0.889 184 L HN 0.569 nan 8.230 nan 0.000 0.432 185 E N 1.092 121.599 120.200 0.513 0.000 2.409 185 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 185 E C 1.671 178.472 176.600 0.335 0.000 1.024 185 E CA 1.319 57.995 56.400 0.460 0.000 0.861 185 E CB -0.004 29.895 29.700 0.332 0.000 0.788 185 E HN 0.451 nan 8.360 nan 0.000 0.521 186 A N 1.155 124.168 122.820 0.323 0.000 2.267 186 A HA 0.192 4.512 4.320 -0.000 0.000 0.213 186 A C 1.858 179.697 177.584 0.425 0.000 1.192 186 A CA 0.555 52.827 52.037 0.392 0.000 0.851 186 A CB 0.227 19.460 19.000 0.387 0.000 0.881 186 A HN 0.274 nan 8.150 nan 0.000 0.494 187 V N -4.268 115.819 119.914 0.290 0.000 3.330 187 V HA 0.396 4.516 4.120 -0.000 0.000 0.309 187 V C 0.005 176.313 176.094 0.356 0.000 1.481 187 V CA 0.040 62.501 62.300 0.268 0.000 1.068 187 V CB -0.005 31.799 31.823 -0.031 0.000 0.935 187 V HN 0.100 nan 8.190 nan 0.000 0.453 188 S N 2.632 118.528 115.700 0.326 0.000 2.456 188 S HA 0.584 5.053 4.470 -0.000 0.000 0.316 188 S C -1.933 172.793 174.600 0.211 0.000 1.089 188 S CA -0.680 57.710 58.200 0.316 0.000 1.101 188 S CB 1.996 65.422 63.200 0.376 0.000 0.995 188 S HN 0.280 nan 8.310 nan 0.000 0.468 189 P HA -0.010 nan 4.420 nan 0.000 0.219 189 P C -0.189 177.163 177.300 0.086 0.000 1.150 189 P CA 1.119 64.274 63.100 0.091 0.000 0.814 189 P CB 0.027 31.750 31.700 0.040 0.000 0.787 190 D N -3.746 116.709 120.400 0.092 0.000 2.626 190 D HA 0.101 4.741 4.640 -0.000 0.000 0.278 190 D C 0.469 176.827 176.300 0.098 0.000 1.211 190 D CA -0.846 53.198 54.000 0.073 0.000 0.903 190 D CB -0.069 40.759 40.800 0.047 0.000 1.408 190 D HN -0.297 nan 8.370 nan 0.000 0.454 191 L N 0.570 121.825 121.223 0.053 0.000 2.127 191 L HA 0.044 4.384 4.340 -0.000 0.000 0.211 191 L C 1.975 178.926 176.870 0.135 0.000 1.089 191 L CA 2.555 57.428 54.840 0.055 0.000 0.757 191 L CB -1.109 40.944 42.059 -0.011 0.000 0.899 191 L HN 0.674 nan 8.230 nan 0.000 0.434 192 A N -2.180 120.696 122.820 0.094 0.000 1.930 192 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 192 A C 2.482 180.119 177.584 0.089 0.000 1.176 192 A CA 1.399 53.484 52.037 0.079 0.000 0.632 192 A CB -0.801 18.226 19.000 0.046 0.000 0.819 192 A HN 0.475 nan 8.150 nan 0.000 0.445 193 S N -1.248 114.516 115.700 0.106 0.000 2.368 193 S HA -0.162 4.307 4.470 -0.000 0.000 0.225 193 S C 1.761 176.466 174.600 0.175 0.000 1.030 193 S CA 1.559 59.830 58.200 0.118 0.000 0.999 193 S CB -0.555 62.701 63.200 0.092 0.000 0.844 193 S HN 0.553 nan 8.310 nan 0.000 0.459 194 F N 2.354 122.340 119.950 0.060 0.000 2.043 194 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 194 F C 2.537 178.335 175.800 -0.003 0.000 1.121 194 F CA 2.506 60.532 58.000 0.043 0.000 1.199 194 F CB -0.944 38.075 39.000 0.032 0.000 0.968 194 F HN 0.285 nan 8.300 nan 0.000 0.478 195 Q N 0.665 120.566 119.800 0.168 0.000 2.112 195 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 195 Q C 2.272 178.196 176.000 -0.128 0.000 0.987 195 Q CA 2.145 57.964 55.803 0.026 0.000 0.858 195 Q CB -0.310 28.473 28.738 0.076 0.000 0.905 195 Q HN 0.435 nan 8.270 nan 0.000 0.420 196 R N -0.616 119.803 120.500 -0.134 0.000 2.075 196 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 196 R C 2.320 178.236 176.300 -0.639 0.000 1.126 196 R CA 1.014 56.915 56.100 -0.333 0.000 0.963 196 R CB -0.524 29.673 30.300 -0.173 0.000 0.858 196 R HN 0.358 nan 8.270 nan 0.000 0.435 197 A N 1.592 124.228 122.820 -0.307 0.000 1.908 197 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 197 A C 2.092 179.504 177.584 -0.287 0.000 1.181 197 A CA 1.149 53.048 52.037 -0.230 0.000 0.627 197 A CB -0.545 18.354 19.000 -0.169 0.000 0.818 197 A HN 0.216 nan 8.150 nan 0.000 0.445 198 L N 0.340 121.348 121.223 -0.359 0.000 2.013 198 L HA -0.205 4.134 4.340 -0.000 0.000 0.212 198 L C 1.646 178.429 176.870 -0.144 0.000 1.073 198 L CA 2.572 57.249 54.840 -0.273 0.000 0.753 198 L CB -0.910 40.967 42.059 -0.303 0.000 0.890 198 L HN 0.374 nan 8.230 nan 0.000 0.432 199 D N -1.332 118.944 120.400 -0.206 0.000 2.117 199 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 199 D C 2.009 178.268 176.300 -0.069 0.000 0.987 199 D CA 1.768 55.681 54.000 -0.145 0.000 0.829 199 D CB -0.236 40.450 40.800 -0.190 0.000 0.961 199 D HN 0.602 nan 8.370 nan 0.000 0.460 200 H N 0.573 119.625 119.070 -0.029 0.000 2.321 200 H HA -0.047 4.509 4.556 -0.001 0.000 0.300 200 H C 2.423 177.731 175.328 -0.034 0.000 1.087 200 H CA 1.172 57.203 56.048 -0.029 0.000 1.319 200 H CB -0.165 29.579 29.762 -0.030 0.000 1.379 200 H HN 0.225 nan 8.280 nan 0.000 0.501 201 I N -0.819 119.789 120.570 0.064 0.000 2.394 201 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 201 I C 1.639 177.777 176.117 0.035 0.000 1.136 201 I CA 1.437 62.750 61.300 0.022 0.000 1.425 201 I CB -0.400 37.586 38.000 -0.024 0.000 1.079 201 I HN 0.032 nan 8.210 nan 0.000 0.425 202 T N 1.184 115.765 114.554 0.046 0.000 2.977 202 T HA -0.118 4.232 4.350 -0.000 0.000 0.271 202 T C 1.874 176.571 174.700 -0.005 0.000 1.105 202 T CA 1.906 64.035 62.100 0.049 0.000 1.116 202 T CB -0.625 68.262 68.868 0.030 0.000 0.878 202 T HN 0.730 nan 8.240 nan 0.000 0.509 203 T N 0.379 114.939 114.554 0.010 0.000 3.055 203 T HA 0.131 4.481 4.350 -0.000 0.000 0.265 203 T C 1.769 176.469 174.700 -0.001 0.000 1.111 203 T CA 0.426 62.527 62.100 0.001 0.000 1.118 203 T CB -0.493 68.386 68.868 0.019 0.000 0.909 203 T HN 0.351 nan 8.240 nan 0.000 0.501 204 L N -0.254 120.972 121.223 0.006 0.000 2.492 204 L HA 0.382 4.722 4.340 -0.000 0.000 0.223 204 L C 0.635 177.507 176.870 0.004 0.000 1.132 204 L CA -0.143 54.698 54.840 0.002 0.000 0.850 204 L CB -0.204 41.854 42.059 -0.002 0.000 0.966 204 L HN 0.252 nan 8.230 nan 0.000 0.454 205 L N 1.379 122.606 121.223 0.006 0.000 2.282 205 L HA 0.324 4.664 4.340 -0.000 0.000 0.288 205 L C 0.602 177.468 176.870 -0.007 0.000 1.033 205 L CA -0.517 54.332 54.840 0.014 0.000 0.807 205 L CB 0.966 43.052 42.059 0.045 0.000 1.209 205 L HN 0.172 nan 8.230 nan 0.000 0.423 206 R N 4.935 125.440 120.500 0.009 0.000 2.734 206 R HA 0.357 4.697 4.340 -0.000 0.000 0.266 206 R C -2.388 173.896 176.300 -0.027 0.000 1.044 206 R CA -1.146 54.953 56.100 -0.001 0.000 1.128 206 R CB -0.592 29.722 30.300 0.023 0.000 1.010 206 R HN 0.426 nan 8.270 nan 0.000 0.461 207 P HA 0.062 nan 4.420 nan 0.000 0.268 207 P C 0.428 177.695 177.300 -0.054 0.000 1.205 207 P CA 0.962 64.021 63.100 -0.069 0.000 0.771 207 P CB 0.982 32.647 31.700 -0.059 0.000 0.858 208 G N 1.431 110.178 108.800 -0.088 0.000 2.234 208 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.260 208 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.260 208 G C 0.695 175.517 174.900 -0.130 0.000 0.987 208 G CA 0.012 45.057 45.100 -0.092 0.000 0.625 208 G HN 0.898 nan 8.290 nan 0.000 0.532 209 G N -0.579 108.182 108.800 -0.066 0.000 2.667 209 G HA2 0.488 4.448 3.960 -0.000 0.000 0.250 209 G HA3 0.488 4.448 3.960 -0.000 0.000 0.250 209 G C -0.283 174.571 174.900 -0.076 0.000 1.212 209 G CA -0.083 45.027 45.100 0.016 0.000 0.874 209 G HN 0.516 nan 8.290 nan 0.000 0.561 210 H N -0.857 118.332 119.070 0.199 0.000 2.569 210 H HA 0.441 4.996 4.556 -0.001 0.000 0.357 210 H C -0.928 174.507 175.328 0.179 0.000 1.153 210 H CA -0.539 55.660 56.048 0.252 0.000 1.193 210 H CB 2.342 32.300 29.762 0.326 0.000 1.602 210 H HN 0.342 nan 8.280 nan 0.000 0.523 211 L N 3.253 124.638 121.223 0.269 0.000 2.362 211 L HA 0.389 4.729 4.340 -0.000 0.000 0.275 211 L C -1.495 175.372 176.870 -0.005 0.000 0.998 211 L CA -0.498 54.381 54.840 0.065 0.000 0.820 211 L CB 1.152 43.150 42.059 -0.102 0.000 1.270 211 L HN 0.452 nan 8.230 nan 0.000 0.415 212 L N 6.125 127.300 121.223 -0.080 0.000 2.298 212 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 212 L C -1.058 175.701 176.870 -0.186 0.000 1.013 212 L CA -0.673 54.059 54.840 -0.180 0.000 0.824 212 L CB 1.577 43.554 42.059 -0.137 0.000 1.221 212 L HN 0.517 nan 8.230 nan 0.000 0.418 213 L N 5.501 126.558 121.223 -0.277 0.000 2.356 213 L HA 0.650 4.989 4.340 -0.000 0.000 0.277 213 L C -0.656 176.071 176.870 -0.239 0.000 0.996 213 L CA -0.086 54.650 54.840 -0.173 0.000 0.822 213 L CB 1.690 43.718 42.059 -0.051 0.000 1.256 213 L HN 0.376 nan 8.230 nan 0.000 0.413 214 I N 4.124 124.477 120.570 -0.362 0.000 2.545 214 I HA 0.838 5.008 4.170 -0.000 0.000 0.292 214 I C 0.179 175.560 176.117 -1.227 0.000 1.040 214 I CA -0.544 60.351 61.300 -0.675 0.000 1.068 214 I CB 2.052 39.835 38.000 -0.362 0.000 1.251 214 I HN 0.716 nan 8.210 nan 0.000 0.424 215 G N 3.116 110.813 108.800 -1.837 0.000 2.608 215 G HA2 0.678 4.637 3.960 -0.000 0.000 0.291 215 G HA3 0.678 4.637 3.960 -0.000 0.000 0.291 215 G C -1.665 172.949 174.900 -0.476 0.000 1.425 215 G CA -0.609 43.748 45.100 -1.238 0.000 0.787 215 G HN 0.752 nan 8.290 nan 0.000 0.484 216 A N -0.456 122.478 122.820 0.189 0.000 2.388 216 A HA 0.711 5.031 4.320 -0.000 0.000 0.257 216 A C -0.151 177.613 177.584 0.300 0.000 1.095 216 A CA -0.098 52.122 52.037 0.304 0.000 0.791 216 A CB 0.276 19.433 19.000 0.261 0.000 1.029 216 A HN 0.661 nan 8.150 nan 0.000 0.489 217 L N 1.789 123.143 121.223 0.218 0.000 2.322 217 L HA 0.386 4.726 4.340 -0.000 0.000 0.281 217 L C -0.046 176.856 176.870 0.053 0.000 1.014 217 L CA -0.504 54.426 54.840 0.150 0.000 0.815 217 L CB 1.299 43.443 42.059 0.141 0.000 1.247 217 L HN 0.832 nan 8.230 nan 0.000 0.421 218 E N 1.310 121.520 120.200 0.017 0.000 2.297 218 E HA -0.246 4.104 4.350 -0.000 0.000 0.228 218 E C -0.274 176.321 176.600 -0.008 0.000 1.213 218 E CA 0.826 57.223 56.400 -0.005 0.000 0.712 218 E CB -1.005 28.686 29.700 -0.016 0.000 1.202 218 E HN 0.717 nan 8.360 nan 0.000 0.376 219 E N -0.127 120.078 120.200 0.009 0.000 2.183 219 E HA 0.441 4.791 4.350 -0.000 0.000 0.271 219 E C 0.687 177.306 176.600 0.033 0.000 0.919 219 E CA 0.270 56.660 56.400 -0.018 0.000 0.781 219 E CB 0.998 30.693 29.700 -0.010 0.000 1.140 219 E HN 0.061 nan 8.360 nan 0.000 0.402 220 S N 4.033 119.749 115.700 0.027 0.000 2.549 220 S HA 0.220 4.689 4.470 -0.000 0.000 0.225 220 S C -0.060 174.714 174.600 0.290 0.000 1.039 220 S CA -0.718 57.576 58.200 0.156 0.000 0.942 220 S CB 0.085 63.403 63.200 0.197 0.000 0.881 220 S HN 0.623 nan 8.310 nan 0.000 0.503 221 W N 0.509 121.885 121.300 0.127 0.000 3.248 221 W HA 0.673 5.333 4.660 -0.000 0.000 0.311 221 W C -2.046 174.606 176.519 0.222 0.000 1.258 221 W CA -1.663 55.757 57.345 0.125 0.000 1.191 221 W CB 0.207 29.690 29.460 0.038 0.000 1.389 221 W HN 0.164 nan 8.180 nan 0.000 0.561 222 Y N 0.222 120.698 120.300 0.293 0.000 2.625 222 Y HA 0.807 5.357 4.550 -0.000 0.000 0.338 222 Y C -1.733 174.383 175.900 0.359 0.000 1.123 222 Y CA -1.792 56.419 58.100 0.186 0.000 1.046 222 Y CB 1.450 39.944 38.460 0.057 0.000 1.299 222 Y HN 0.352 nan 8.280 nan 0.000 0.464 223 L N 2.592 123.993 121.223 0.296 0.000 2.325 223 L HA 0.862 5.202 4.340 -0.000 0.000 0.278 223 L C -0.249 176.674 176.870 0.088 0.000 1.023 223 L CA -1.146 53.765 54.840 0.119 0.000 0.811 223 L CB 2.068 44.238 42.059 0.186 0.000 1.249 223 L HN 0.936 nan 8.230 nan 0.000 0.431 224 A N 2.376 125.155 122.820 -0.068 0.000 3.370 224 A HA 0.673 4.993 4.320 -0.000 0.000 0.295 224 A C 0.359 177.835 177.584 -0.180 0.000 1.030 224 A CA 0.145 52.091 52.037 -0.151 0.000 0.883 224 A CB 0.147 18.865 19.000 -0.470 0.000 1.191 224 A HN 1.007 nan 8.150 nan 0.000 0.507 225 G N 0.664 109.415 108.800 -0.082 0.000 2.520 225 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 225 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 225 G C 0.741 175.612 174.900 -0.049 0.000 1.161 225 G CA 0.289 45.353 45.100 -0.059 0.000 0.946 225 G HN 0.347 nan 8.290 nan 0.000 0.565 226 E N 1.106 121.280 120.200 -0.043 0.000 2.110 226 E HA 0.127 4.476 4.350 -0.000 0.000 0.193 226 E C 1.915 178.480 176.600 -0.057 0.000 0.988 226 E CA 1.146 57.522 56.400 -0.040 0.000 0.804 226 E CB -0.606 29.080 29.700 -0.024 0.000 0.745 226 E HN 1.194 nan 8.360 nan 0.000 0.458 227 A N 2.143 124.921 122.820 -0.069 0.000 2.484 227 A HA 0.104 4.424 4.320 -0.000 0.000 0.268 227 A C 0.363 177.864 177.584 -0.138 0.000 1.114 227 A CA 0.088 52.066 52.037 -0.099 0.000 0.780 227 A CB -0.342 18.603 19.000 -0.093 0.000 1.061 227 A HN 0.047 nan 8.150 nan 0.000 0.505 228 R N 3.445 123.865 120.500 -0.132 0.000 2.215 228 R HA 0.504 4.844 4.340 -0.000 0.000 0.337 228 R C -1.352 174.857 176.300 -0.151 0.000 1.010 228 R CA -0.451 55.573 56.100 -0.127 0.000 0.871 228 R CB 0.089 30.304 30.300 -0.142 0.000 1.134 228 R HN 0.618 nan 8.270 nan 0.000 0.477 229 L N 2.722 123.789 121.223 -0.261 0.000 2.357 229 L HA 0.420 4.760 4.340 -0.000 0.000 0.273 229 L C 0.439 177.290 176.870 -0.031 0.000 1.080 229 L CA -0.353 54.318 54.840 -0.282 0.000 0.803 229 L CB 1.865 43.557 42.059 -0.610 0.000 1.174 229 L HN 0.506 nan 8.230 nan 0.000 0.443 230 T N 1.743 116.315 114.554 0.031 0.000 2.845 230 T HA 0.628 4.977 4.350 -0.000 0.000 0.288 230 T C -0.399 174.421 174.700 0.200 0.000 0.980 230 T CA -0.357 61.825 62.100 0.135 0.000 1.071 230 T CB 1.251 70.175 68.868 0.094 0.000 0.941 230 T HN 0.272 nan 8.240 nan 0.000 0.487 231 V N 3.153 123.203 119.914 0.227 0.000 2.709 231 V HA 0.413 4.533 4.120 -0.000 0.000 0.308 231 V C -0.102 176.092 176.094 0.167 0.000 1.062 231 V CA -0.987 61.457 62.300 0.240 0.000 0.901 231 V CB 2.170 34.162 31.823 0.281 0.000 1.003 231 V HN 0.685 nan 8.190 nan 0.000 0.425 232 V N 7.355 127.358 119.914 0.148 0.000 2.439 232 V HA 0.359 4.478 4.120 -0.000 0.000 0.271 232 V C -2.180 173.932 176.094 0.030 0.000 1.040 232 V CA -1.550 60.797 62.300 0.079 0.000 1.002 232 V CB 1.413 33.274 31.823 0.063 0.000 1.000 232 V HN 0.818 nan 8.190 nan 0.000 0.477 233 P HA 0.221 nan 4.420 nan 0.000 0.275 233 P C -0.658 176.596 177.300 -0.076 0.000 1.276 233 P CA 0.217 63.312 63.100 -0.009 0.000 0.782 233 P CB 0.750 32.453 31.700 0.006 0.000 0.851 234 V N 1.288 121.129 119.914 -0.122 0.000 2.881 234 V HA 0.854 4.974 4.120 -0.000 0.000 0.316 234 V C 0.110 176.104 176.094 -0.166 0.000 1.070 234 V CA -0.901 61.264 62.300 -0.224 0.000 0.976 234 V CB 1.867 33.410 31.823 -0.468 0.000 1.038 234 V HN 0.518 nan 8.190 nan 0.000 0.446 235 S N 0.725 116.315 115.700 -0.184 0.000 2.718 235 S HA 0.453 4.923 4.470 -0.000 0.000 0.300 235 S C 0.815 175.297 174.600 -0.197 0.000 1.117 235 S CA 0.195 58.313 58.200 -0.137 0.000 1.002 235 S CB 1.647 64.788 63.200 -0.098 0.000 1.092 235 S HN 1.000 nan 8.310 nan 0.000 0.542 236 E N 0.677 120.794 120.200 -0.138 0.000 2.058 236 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 236 E C 1.665 178.173 176.600 -0.154 0.000 0.997 236 E CA 1.681 57.989 56.400 -0.153 0.000 0.801 236 E CB -0.279 29.392 29.700 -0.048 0.000 0.746 236 E HN 0.816 nan 8.360 nan 0.000 0.450 237 E N 0.284 120.422 120.200 -0.104 0.000 2.049 237 E HA -0.255 4.094 4.350 -0.000 0.000 0.198 237 E C 2.127 178.663 176.600 -0.107 0.000 1.007 237 E CA 1.719 58.068 56.400 -0.086 0.000 0.809 237 E CB -0.098 29.565 29.700 -0.061 0.000 0.749 237 E HN 0.376 nan 8.360 nan 0.000 0.450 238 E N 0.173 120.291 120.200 -0.137 0.000 2.058 238 E HA -0.196 4.153 4.350 -0.000 0.000 0.194 238 E C 2.242 178.739 176.600 -0.172 0.000 0.997 238 E CA 1.364 57.672 56.400 -0.152 0.000 0.801 238 E CB -0.069 29.514 29.700 -0.195 0.000 0.746 238 E HN 0.090 nan 8.360 nan 0.000 0.450 239 V N 1.230 120.977 119.914 -0.278 0.000 2.332 239 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 239 V C 2.449 178.455 176.094 -0.146 0.000 1.055 239 V CA 1.944 64.073 62.300 -0.284 0.000 1.038 239 V CB -0.531 30.886 31.823 -0.677 0.000 0.651 239 V HN 0.225 nan 8.190 nan 0.000 0.450 240 R N 0.034 120.452 120.500 -0.137 0.000 2.081 240 R HA -0.231 4.109 4.340 -0.000 0.000 0.235 240 R C 2.382 178.658 176.300 -0.040 0.000 1.131 240 R CA 2.061 58.114 56.100 -0.080 0.000 0.960 240 R CB -0.182 30.079 30.300 -0.065 0.000 0.856 240 R HN 0.599 nan 8.270 nan 0.000 0.436 241 E N 0.453 120.632 120.200 -0.035 0.000 2.051 241 E HA -0.141 4.208 4.350 -0.000 0.000 0.192 241 E C 1.699 178.309 176.600 0.018 0.000 0.991 241 E CA 1.743 58.136 56.400 -0.011 0.000 0.799 241 E CB -0.259 29.431 29.700 -0.016 0.000 0.748 241 E HN 0.405 nan 8.360 nan 0.000 0.449 242 A N 0.553 123.397 122.820 0.040 0.000 1.908 242 A HA -0.172 4.147 4.320 -0.000 0.000 0.218 242 A C 2.320 179.948 177.584 0.074 0.000 1.181 242 A CA 1.665 53.756 52.037 0.090 0.000 0.627 242 A CB -0.812 18.325 19.000 0.228 0.000 0.818 242 A HN 0.363 nan 8.150 nan 0.000 0.445 243 L N -0.879 120.373 121.223 0.048 0.000 2.027 243 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 243 L C 2.550 179.518 176.870 0.164 0.000 1.074 243 L CA 1.122 56.007 54.840 0.074 0.000 0.745 243 L CB -0.608 41.415 42.059 -0.061 0.000 0.898 243 L HN 0.234 nan 8.230 nan 0.000 0.433 244 V N -0.153 119.805 119.914 0.073 0.000 2.324 244 V HA -0.338 3.782 4.120 -0.000 0.000 0.250 244 V C 2.652 178.771 176.094 0.041 0.000 1.060 244 V CA 1.888 64.218 62.300 0.050 0.000 1.042 244 V CB -0.595 31.237 31.823 0.015 0.000 0.650 244 V HN 0.374 nan 8.190 nan 0.000 0.450 245 R N -0.053 120.471 120.500 0.040 0.000 2.115 245 R HA -0.079 4.260 4.340 -0.000 0.000 0.230 245 R C 2.235 178.547 176.300 0.019 0.000 1.111 245 R CA 1.487 57.600 56.100 0.023 0.000 0.976 245 R CB -0.269 30.044 30.300 0.022 0.000 0.870 245 R HN 0.483 nan 8.270 nan 0.000 0.445 246 S N -1.031 114.705 115.700 0.061 0.000 2.603 246 S HA 0.160 4.630 4.470 -0.000 0.000 0.220 246 S C 0.814 175.356 174.600 -0.096 0.000 0.967 246 S CA 0.616 58.835 58.200 0.031 0.000 0.920 246 S CB 1.075 64.365 63.200 0.149 0.000 0.773 246 S HN 0.616 nan 8.310 nan 0.000 0.529 247 G N 0.790 109.547 108.800 -0.072 0.000 2.167 247 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.194 247 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.194 247 G C -0.417 174.320 174.900 -0.272 0.000 1.027 247 G CA -0.612 44.386 45.100 -0.170 0.000 0.717 247 G HN 0.448 nan 8.290 nan 0.000 0.501 248 Y N -0.238 120.024 120.300 -0.064 0.000 2.420 248 Y HA 0.613 5.162 4.550 -0.001 0.000 0.334 248 Y C 0.703 176.551 175.900 -0.088 0.000 1.094 248 Y CA -0.832 57.220 58.100 -0.079 0.000 1.126 248 Y CB 1.454 39.870 38.460 -0.074 0.000 1.217 248 Y HN 0.126 nan 8.280 nan 0.000 0.462 249 K N 1.867 122.296 120.400 0.048 0.000 2.205 249 K HA 0.474 4.794 4.320 -0.000 0.000 0.279 249 K C -1.303 175.267 176.600 -0.050 0.000 1.027 249 K CA -0.440 55.832 56.287 -0.025 0.000 0.932 249 K CB 0.705 33.158 32.500 -0.079 0.000 1.032 249 K HN 0.509 nan 8.250 nan 0.000 0.466 250 V N 6.736 126.607 119.914 -0.072 0.000 2.368 250 V HA 0.153 4.272 4.120 -0.000 0.000 0.266 250 V C 1.178 177.166 176.094 -0.177 0.000 1.045 250 V CA -0.497 61.737 62.300 -0.111 0.000 0.899 250 V CB 0.924 32.704 31.823 -0.071 0.000 1.006 250 V HN 0.809 nan 8.190 nan 0.000 0.470 251 R N 2.286 122.593 120.500 -0.321 0.000 2.100 251 R HA 0.158 4.497 4.340 -0.000 0.000 0.220 251 R C 0.159 176.331 176.300 -0.213 0.000 1.091 251 R CA 0.564 56.384 56.100 -0.467 0.000 0.986 251 R CB 0.116 29.678 30.300 -1.230 0.000 0.888 251 R HN 0.765 nan 8.270 nan 0.000 0.444 252 D N -0.715 119.649 120.400 -0.060 0.000 2.886 252 D HA 0.311 4.951 4.640 -0.000 0.000 0.216 252 D C -1.966 174.401 176.300 0.112 0.000 1.256 252 D CA -0.579 53.493 54.000 0.119 0.000 0.844 252 D CB 1.332 42.342 40.800 0.350 0.000 1.669 252 D HN -0.162 nan 8.370 nan 0.000 0.513 253 L N 3.389 124.696 121.223 0.140 0.000 2.482 253 L HA 0.583 4.923 4.340 -0.000 0.000 0.269 253 L C -1.415 175.606 176.870 0.252 0.000 0.967 253 L CA -0.184 54.753 54.840 0.162 0.000 0.851 253 L CB 1.369 43.474 42.059 0.076 0.000 1.242 253 L HN 0.479 nan 8.230 nan 0.000 0.404 254 R N 2.729 123.471 120.500 0.403 0.000 2.803 254 R HA 0.843 5.183 4.340 -0.000 0.000 0.276 254 R C -0.877 175.773 176.300 0.582 0.000 0.978 254 R CA -0.931 55.458 56.100 0.481 0.000 0.939 254 R CB 2.233 32.867 30.300 0.558 0.000 1.179 254 R HN 0.529 nan 8.270 nan 0.000 0.472 255 T N 1.583 116.406 114.554 0.448 0.000 2.824 255 T HA 0.247 4.597 4.350 -0.000 0.000 0.282 255 T C -1.588 173.152 174.700 0.066 0.000 0.993 255 T CA -0.522 61.737 62.100 0.265 0.000 0.967 255 T CB 0.812 69.760 68.868 0.134 0.000 0.960 255 T HN 0.411 nan 8.240 nan 0.000 0.441 256 Y N 4.233 124.224 120.300 -0.514 0.000 2.342 256 Y HA 0.598 5.148 4.550 -0.000 0.000 0.338 256 Y C -0.621 175.019 175.900 -0.433 0.000 0.965 256 Y CA -1.248 56.341 58.100 -0.851 0.000 1.159 256 Y CB 0.423 37.744 38.460 -1.899 0.000 1.157 256 Y HN 0.564 nan 8.280 nan 0.000 0.486 257 I N 7.916 128.018 120.570 -0.779 0.000 2.352 257 I HA 0.105 4.275 4.170 -0.000 0.000 0.290 257 I C 0.024 175.639 176.117 -0.837 0.000 1.036 257 I CA -0.513 60.435 61.300 -0.587 0.000 1.336 257 I CB 0.897 38.688 38.000 -0.349 0.000 1.407 257 I HN 0.662 nan 8.210 nan 0.000 0.497 258 M N 11.183 130.479 119.600 -0.508 0.000 2.364 258 M HA 0.203 4.683 4.480 -0.000 0.000 0.342 258 M C -2.162 173.968 176.300 -0.283 0.000 1.601 258 M CA -1.493 53.595 55.300 -0.354 0.000 1.156 258 M CB -0.107 32.399 32.600 -0.158 0.000 1.912 258 M HN 0.231 nan 8.290 nan 0.000 0.460 259 P HA 0.080 nan 4.420 nan 0.000 0.269 259 P C -0.204 177.021 177.300 -0.125 0.000 1.215 259 P CA 0.048 63.059 63.100 -0.149 0.000 0.780 259 P CB 0.421 32.092 31.700 -0.049 0.000 0.898 260 A N 2.476 125.269 122.820 -0.045 0.000 1.940 260 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 260 A C 1.980 179.555 177.584 -0.016 0.000 1.176 260 A CA 2.285 54.306 52.037 -0.027 0.000 0.631 260 A CB -1.906 17.099 19.000 0.007 0.000 0.814 260 A HN 0.845 nan 8.150 nan 0.000 0.446 261 H N -1.867 117.182 119.070 -0.035 0.000 2.547 261 H HA 0.290 4.846 4.556 -0.001 0.000 0.272 261 H C 1.233 176.543 175.328 -0.030 0.000 0.989 261 H CA 0.979 57.011 56.048 -0.027 0.000 1.214 261 H CB -0.254 29.494 29.762 -0.022 0.000 1.389 261 H HN 0.355 nan 8.280 nan 0.000 0.577 262 L N 0.331 121.193 121.223 -0.602 0.000 2.607 262 L HA 0.149 4.489 4.340 -0.000 0.000 0.228 262 L C 0.215 176.948 176.870 -0.228 0.000 1.123 262 L CA 0.130 54.696 54.840 -0.457 0.000 0.890 262 L CB 0.101 41.895 42.059 -0.443 0.000 1.103 262 L HN 0.351 nan 8.230 nan 0.000 0.468 263 Q N 0.324 120.025 119.800 -0.164 0.000 2.566 263 Q HA 0.059 4.399 4.340 -0.000 0.000 0.221 263 Q C 0.996 176.955 176.000 -0.068 0.000 1.195 263 Q CA -0.147 55.588 55.803 -0.112 0.000 0.967 263 Q CB 0.510 29.195 28.738 -0.089 0.000 1.337 263 Q HN 0.183 nan 8.270 nan 0.000 0.553 264 T N -2.510 112.001 114.554 -0.072 0.000 3.122 264 T HA 0.259 4.609 4.350 -0.000 0.000 0.250 264 T C 1.281 175.989 174.700 0.013 0.000 1.067 264 T CA 0.252 62.333 62.100 -0.032 0.000 0.966 264 T CB 0.395 69.234 68.868 -0.049 0.000 1.002 264 T HN 0.678 nan 8.240 nan 0.000 0.542 265 G N 1.195 110.016 108.800 0.035 0.000 2.157 265 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.248 265 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.248 265 G C 0.883 175.920 174.900 0.229 0.000 0.979 265 G CA 0.496 45.691 45.100 0.157 0.000 0.650 265 G HN 1.277 nan 8.290 nan 0.000 0.529 266 V N -1.900 118.059 119.914 0.075 0.000 3.129 266 V HA 0.469 4.589 4.120 -0.000 0.000 0.259 266 V C 0.590 176.679 176.094 -0.009 0.000 1.116 266 V CA 1.591 63.950 62.300 0.098 0.000 1.127 266 V CB -0.332 31.493 31.823 0.003 0.000 0.742 266 V HN 0.824 nan 8.190 nan 0.000 0.474 267 D N -0.649 119.516 120.400 -0.391 0.000 2.851 267 D HA 0.246 4.886 4.640 -0.000 0.000 0.339 267 D C -0.628 175.000 176.300 -1.120 0.000 1.347 267 D CA 0.209 53.595 54.000 -1.024 0.000 0.888 267 D CB 0.141 40.675 40.800 -0.444 0.000 1.431 267 D HN 0.137 nan 8.370 nan 0.000 0.509 268 D N -0.302 119.451 120.400 -1.078 0.000 2.599 268 D HA 0.148 4.788 4.640 -0.000 0.000 0.249 268 D C -0.107 176.010 176.300 -0.305 0.000 1.313 268 D CA -0.374 53.292 54.000 -0.555 0.000 0.815 268 D CB -0.067 40.469 40.800 -0.439 0.000 1.077 268 D HN 0.241 nan 8.370 nan 0.000 0.492 269 V N 1.158 120.904 119.914 -0.281 0.000 2.788 269 V HA 0.004 4.124 4.120 -0.000 0.000 0.307 269 V C 0.873 176.900 176.094 -0.112 0.000 1.069 269 V CA 0.472 62.684 62.300 -0.147 0.000 1.173 269 V CB 1.136 32.889 31.823 -0.118 0.000 0.925 269 V HN 0.070 nan 8.190 nan 0.000 0.492 270 K N 4.368 124.725 120.400 -0.071 0.000 2.399 270 K HA 0.389 4.708 4.320 -0.000 0.000 0.196 270 K C 0.405 176.952 176.600 -0.087 0.000 1.103 270 K CA 0.904 57.145 56.287 -0.077 0.000 0.986 270 K CB 1.058 33.523 32.500 -0.059 0.000 0.952 270 K HN 0.847 nan 8.250 nan 0.000 0.541 271 G N 0.011 108.786 108.800 -0.042 0.000 2.559 271 G HA2 0.473 4.433 3.960 -0.000 0.000 0.291 271 G HA3 0.473 4.433 3.960 -0.000 0.000 0.291 271 G C -1.704 173.233 174.900 0.063 0.000 1.424 271 G CA -0.508 44.568 45.100 -0.040 0.000 0.786 271 G HN -0.163 nan 8.290 nan 0.000 0.485 272 V N 0.398 120.346 119.914 0.057 0.000 2.656 272 V HA 0.726 4.846 4.120 -0.000 0.000 0.307 272 V C -0.706 175.467 176.094 0.132 0.000 1.051 272 V CA -0.726 61.629 62.300 0.092 0.000 0.893 272 V CB 1.341 33.218 31.823 0.089 0.000 0.999 272 V HN 0.883 nan 8.190 nan 0.000 0.426 273 F N 3.139 123.191 119.950 0.171 0.000 2.507 273 F HA 0.894 5.421 4.527 -0.001 0.000 0.327 273 F C -1.199 174.853 175.800 0.420 0.000 1.068 273 F CA -1.464 56.702 58.000 0.277 0.000 0.965 273 F CB 1.509 40.587 39.000 0.130 0.000 1.192 273 F HN 0.412 nan 8.300 nan 0.000 0.476 274 F N 2.438 122.676 119.950 0.480 0.000 2.547 274 F HA 0.829 5.356 4.527 -0.001 0.000 0.316 274 F C -1.439 174.525 175.800 0.273 0.000 1.121 274 F CA -0.988 57.141 58.000 0.214 0.000 0.911 274 F CB 1.590 40.594 39.000 0.006 0.000 1.179 274 F HN 0.949 nan 8.300 nan 0.000 0.443 275 A N 5.170 127.606 122.820 -0.640 0.000 2.356 275 A HA 0.595 4.914 4.320 -0.000 0.000 0.310 275 A C -2.436 174.748 177.584 -0.667 0.000 1.075 275 A CA -0.455 51.314 52.037 -0.446 0.000 0.746 275 A CB 0.732 19.674 19.000 -0.097 0.000 1.221 275 A HN 0.843 nan 8.150 nan 0.000 0.443 276 W N 3.127 124.089 121.300 -0.564 0.000 2.329 276 W HA 0.699 5.359 4.660 -0.001 0.000 0.312 276 W C -0.578 175.842 176.519 -0.165 0.000 1.054 276 W CA -1.172 55.971 57.345 -0.337 0.000 1.245 276 W CB 1.067 30.435 29.460 -0.154 0.000 1.255 276 W HN 1.004 nan 8.180 nan 0.000 0.436 277 A N 5.418 128.277 122.820 0.065 0.000 2.414 277 A HA 0.614 4.933 4.320 -0.000 0.000 0.306 277 A C -1.464 176.191 177.584 0.117 0.000 1.054 277 A CA -0.742 51.250 52.037 -0.075 0.000 0.724 277 A CB 1.889 20.717 19.000 -0.288 0.000 1.267 277 A HN 0.609 nan 8.150 nan 0.000 0.418 278 Q N 1.655 121.494 119.800 0.065 0.000 2.333 278 Q HA 0.356 4.696 4.340 -0.000 0.000 0.265 278 Q C -0.558 175.462 176.000 0.033 0.000 0.989 278 Q CA -0.597 55.186 55.803 -0.034 0.000 0.842 278 Q CB 1.174 29.745 28.738 -0.279 0.000 1.262 278 Q HN 0.708 nan 8.270 nan 0.000 0.451 279 K N 3.064 123.434 120.400 -0.050 0.000 2.416 279 K HA 0.105 4.425 4.320 -0.000 0.000 0.283 279 K C -0.713 175.752 176.600 -0.223 0.000 1.037 279 K CA -0.277 55.809 56.287 -0.335 0.000 0.995 279 K CB 0.603 32.886 32.500 -0.362 0.000 0.938 279 K HN 0.459 nan 8.250 nan 0.000 0.475 280 V N 4.274 124.055 119.914 -0.221 0.000 2.599 280 V HA 0.041 4.161 4.120 -0.000 0.000 0.300 280 V C 1.205 177.227 176.094 -0.121 0.000 1.034 280 V CA 0.353 62.567 62.300 -0.143 0.000 1.115 280 V CB 0.850 32.600 31.823 -0.121 0.000 0.934 280 V HN 0.979 nan 8.190 nan 0.000 0.485 281 G N 0.000 108.747 108.800 -0.088 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925